From a161f1c81da294667fd96a8d775254bdb33a474c Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Thu, 16 Feb 2023 15:45:40 -0700 Subject: [PATCH 01/57] added Thermoddem database --- PHREEQC_ThermoddemV1.10_15Dec2020.dat | 12965 ++++++++++++++++++++++++ 1 file changed, 12965 insertions(+) create mode 100644 PHREEQC_ThermoddemV1.10_15Dec2020.dat diff --git a/PHREEQC_ThermoddemV1.10_15Dec2020.dat b/PHREEQC_ThermoddemV1.10_15Dec2020.dat new file mode 100644 index 00000000..35f3d2b8 --- /dev/null +++ b/PHREEQC_ThermoddemV1.10_15Dec2020.dat @@ -0,0 +1,12965 @@ +# PHREEQC database +# Base de Donnee Thermoddem_MAJ2020 +# Version V1.10 +# BDD Date : 12/15/2020 5:30:25 AM +# Converted on 12/15/2020 5:30:59 AM by ThermoBridge 1.0.3.4 +# Data from Thermoddem V1.10 Code version 1.07_2.06 +# Thermochemical Database +# from the BRGM institute (french geological survey) +# The database is regularly updated. Kindly send comments or +# corrections to the Thermoddem team +# https://thermoddem.brgm.fr/ +LLNL_AQUEOUS_MODEL_PARAMETERS + -temperatures + 0.0000 25.0000 60.0000 100.0000 + 150.0000 200.0000 250.0000 300.0000 +#debye huckel a (adh) + -dh_a + 0.4901 0.5095 0.5450 0.5986 + 0.6867 0.8046 0.9710 1.2414 +#debye huckel b (bdh) + -dh_b + 0.3245 0.3284 0.3343 0.3420 + 0.3528 0.3647 0.3782 0.3950 +#bdot (bdot) + -bdot + 0.0374 0.0410 0.0438 0.0460 + 0.0470 0.0470 0.0340 0.0000 +#cco2 (coefficients for the Drummond (1981) polynomial) + -co2_coefs + -1.0312 0.0012806 + 255.9 0.4445 + -0.00161 + +NAMED_EXPRESSIONS + +# +# formation of O2 from H2O +# 2H2O = O2 + 4H+ + 4e- +# + Log_K_O2 + log_k -85.991 + delta_H 559.524 kJ/mol +# + -analytic 2.1432E+2 3.00247E-2 -4.21233E+4 -7.2111E+1 9.29169E+5 + +SOLUTION_MASTER_SPECIES + +#element species alk gfw_formula element_gfw +Alkalinity HCO3- 1 Ca0.5(CO3)0.5 50.05 +E e- 0 0 0 +Ag Ag+ 0 Ag 107.868 +Ag(1) Ag+ 0 Ag 107.868 +Ag(2) Ag+2 0 Ag 107.868 +Al Al+3 0 Al 26.982 +Ar Ar 0 Ar 39.948 +As H2AsO4- 0 As 74.922 +As(-3) AsH3 0 As 74.922 +As(3) H2AsO3- 1 As 74.922 +As(5) H2AsO4- 0 As 74.922 +Au Au+ -1 Au 196.967 +Au(1) Au+ -1 Au 196.967 +Au(3) Au+3 0 Au 196.967 +B B(OH)3 0 B 10.811 +Ba Ba+2 0 Ba 137.34 +Be Be+2 0 Be 9.012 +Bi Bi+3 -2 Bi 208.98 +Br Br- 0 Br 79.904 +Br(-1) Br- 0 Br 79.904 +Br(-0.3) Br3- 0 Br 79.904 +Br(1) BrO- 1 Br 79.904 +Br(5) BrO3- 0 Br 79.904 +Br(7) BrO4- 0 Br 79.904 +C HCO3- 1 C 12.011 +C(-4) CH4 0 C 12.011 +C(2) CO 0 C 12.011 +C(4) HCO3- 1 C 12.011 +Ca Ca+2 0 Ca 40.078 +Cd Cd+2 0 Cd 112.41 +Ce Ce+3 0 Ce 140.12 +Ce(2) Ce+2 0 Ce 140.12 +Ce(3) Ce+3 0 Ce 140.12 +Ce(4) Ce+4 0 Ce 140.12 +Cl Cl- 0 Cl 35.452 +Cl(-1) Cl- 0 Cl 35.452 +Cl(1) ClO- 1 Cl 35.452 +Cl(3) ClO2- 0 Cl 35.452 +Cl(4) ClO2 0 Cl 35.452 +Cl(5) ClO3- 0 Cl 35.452 +Cl(7) ClO4- 0 Cl 35.452 +Co Co+2 0 Co 58.933 +Co(2) Co+2 0 Co 58.933 +Cr CrO4-2 1 Cr 51.966 +Cr(2) Cr+2 0 Cr 51.966 +Cr(3) Cr+3 -1 Cr 51.966 +Cr(6) CrO4-2 1 Cr 51.966 +Cs Cs+ 0 Cs 132.905 +Cu Cu+2 0 Cu 63.546 +Cu(1) Cu+ 0 Cu 63.546 +Cu(2) Cu+2 0 Cu 63.546 +Dy Dy+3 0 Dy 162.5 +Dy(2) Dy+2 0 Dy 162.5 +Dy(3) Dy+3 0 Dy 162.5 +Dy(4) Dy+4 0 Dy 162.5 +Er Er+3 0 Er 167.26 +Er(2) Er+2 0 Er 167.26 +Er(3) Er+3 0 Er 167.26 +Er(4) Er+4 0 Er 167.26 +Eu Eu+3 0 Eu 151.964 +Eu(2) Eu+2 0 Eu 151.964 +Eu(3) Eu+3 0 Eu 151.964 +Eu(4) Eu+4 0 Eu 151.964 +F F- 0 F 18.998 +Fe Fe+2 0 Fe 55.847 +Fe(2) Fe+2 0 Fe 55.847 +Fe(3) Fe+3 -2 Fe 55.847 +Fr Fr+ 0 Fr 223.02 +Ga Ga+3 -4 Ga 69.723 +Gd Gd+3 0 Gd 157.25 +Gd(2) Gd+2 0 Gd 157.25 +Gd(3) Gd+3 0 Gd 157.25 +Gd(4) Gd+4 0 Gd 157.25 +Ge Ge(OH)4 0 Ge 72.61 +H H+ -1 H 1.008 +H(0) H2 0 H 1.008 +H(1) H+ -1 H 1.008 +He He 0 He 4.003 +Hf Hf+4 -3 Hf 178.49 +Hg Hg+2 -2 Hg 200.59 +Hg(0) Hg 0 Hg 200.59 +Hg(1) Hg2+2 0 Hg 200.59 +Hg(2) Hg+2 -2 Hg 200.59 +Ho Ho+3 0 Ho 164.93 +Ho(2) Ho+2 0 Ho 164.93 +Ho(3) Ho+3 0 Ho 164.93 +Ho(4) Ho+4 0 Ho 164.93 +I I- 0 I 126.904 +I(-1) I- 0 I 126.904 +I(-0.3) I3- 0 I 126.904 +I(1) IO- 0 I 126.904 +I(5) IO3- 0 I 126.904 +I(7) IO4- 0 I 126.904 +In In+3 -2 In 114.82 +K K+ 0 K 39.098 +Kr Kr 0 Kr 83.8 +La La+3 0 La 138.906 +La(2) La+2 0 La 138.906 +La(3) La+3 0 La 138.906 +Li Li+ 0 Li 6.941 +Lu Lu+3 0 Lu 174.967 +Lu(3) Lu+3 0 Lu 174.967 +Lu(4) Lu+4 0 Lu 174.967 +Mg Mg+2 0 Mg 24.305 +Mn Mn+2 0 Mn 54.938 +Mn(2) Mn+2 0 Mn 54.938 +Mn(3) Mn+3 0 Mn 54.938 +Mn(6) MnO4-2 0 Mn 54.938 +Mn(7) MnO4- 0 Mn 54.938 +Mo MoO4-2 0 Mo 95.94 +N NH3 1 N 14.007 +N(-5) CN- 1 N 14.007 +N(-3) NH3 1 N 14.007 +N(0) N2 0 N 14.007 +N(3) NO2- 0 N 14.007 +N(5) NO3- 0 N 14.007 +Na Na+ 0 Na 22.99 +Nb NbO3- 1 Nb 92.906 +Nd Nd+3 0 Nd 144.24 +Nd(2) Nd+2 0 Nd 144.24 +Nd(3) Nd+3 0 Nd 144.24 +Nd(4) Nd+4 0 Nd 144.24 +Ne Ne 0 Ne 20.18 +Ni Ni+2 0 Ni 58.693 +O H2O 0 O 15.999 +O(-2) H2O 0 O 15.999 +O(0) O2 0 O 15.999 +P H2PO4- 0 P 30.974 +P(-3) PH3 0 P 30.974 +P(2) H2PO2- 0 P 30.974 +P(3) H2PO3- 0 P 30.974 +P(5) H2PO4- 0 P 30.974 +Pb Pb+2 0 Pb 207.2 +Pd Pd+2 -2 Pd 106.42 +Pm Pm+3 0 Pm 144.913 +Pm(2) Pm+2 0 Pm 144.913 +Pm(3) Pm+3 0 Pm 144.913 +Pm(4) Pm+4 0 Pm 144.913 +Pr Pr+3 0 Pr 140.908 +Pr(2) Pr+2 0 Pr 140.908 +Pr(3) Pr+3 0 Pr 140.908 +Pr(4) Pr+4 0 Pr 140.908 +Pt Pt+2 -2 Pt 195.08 +Ra Ra+2 0 Ra 226.025 +Rb Rb+ 0 Rb 85.468 +Re ReO4- 0 Re 186.27 +Rh Rh+2 0 Rh 102.906 +Rh(2) Rh+2 0 Rh 102.906 +Rh(3) Rh+3 -2 Rh 102.906 +Rn Rn 0 Rn 222.018 +Ru RuO4-2 0 Ru 101.07 +Ru(2) Ru+2 0 Ru 101.07 +Ru(3) Ru+3 -2 Ru 101.07 +Ru(6) RuO4-2 0 Ru 101.07 +S SO4-2 0 S 32.066 +S(-2) HS- 1 S 32.066 +S(2) S2O3-2 0 S 32.066 +S(3) S2O4-2 0 S 32.066 +S(4) SO3-2 1 S 32.066 +S(5) S2O6-2 0 S 32.066 +S(6) SO4-2 0 S 32.066 +S(7) S2O8-2 0 S 32.066 +S(8) HSO5- 0 S 32.066 +Sb Sb(OH)3 0 Sb 121.76 +Sc Sc+3 0 Sc 44.956 +Se SeO3-2 1 Se 78.96 +Se(-2) HSe- 0 Se 78.96 +Se(4) SeO3-2 1 Se 78.96 +Se(6) SeO4-2 0 Se 78.96 +Si H4SiO4 0 Si 28.086 +Sm Sm+3 0 Sm 150.36 +Sm(2) Sm+2 0 Sm 150.36 +Sm(3) Sm+3 0 Sm 150.36 +Sm(4) Sm+4 0 Sm 150.36 +Sn Sn+2 -2 Sn 118.71 +Sr Sr+2 0 Sr 87.62 +Tb Tb+3 0 Tb 158.925 +Tb(2) Tb+2 0 Tb 158.925 +Tb(3) Tb+3 0 Tb 158.925 +Tb(4) Tb+4 0 Tb 158.925 +Tc TcO4- 0 Tc 97.907 +Th Th+4 0 Th 232.038 +Ti Ti(OH)4 0 Ti 47.87 +Tl Tl+ -1 Tl 204.383 +Tl(1) Tl+ -1 Tl 204.383 +Tl(3) Tl+3 -3 Tl 204.383 +Tm Tm+3 0 Tm 168.934 +Tm(2) Tm+2 0 Tm 168.934 +Tm(3) Tm+3 0 Tm 168.934 +Tm(4) Tm+4 0 Tm 168.934 +U UO2+2 0 U 238.029 +U(3) U+3 0 U 238.029 +U(4) U+4 -4 U 238.029 +U(5) UO2+ 0 U 238.029 +U(6) UO2+2 0 U 238.029 +V VO+2 0 V 50.942 +V(2) V+2 0 V 50.942 +V(3) V+3 -2 V 50.942 +V(4) VO+2 0 V 50.942 +V(5) VO2+ -2 V 50.942 +W WO4-2 0 W 183.84 +Xe Xe 0 Xe 131.29 +Y Y+3 0 Y 88.906 +Yb Yb+3 0 Yb 173.04 +Yb(2) Yb+2 0 Yb 173.04 +Yb(3) Yb+3 0 Yb 173.04 +Yb(4) Yb+4 0 Yb 173.04 +Zn Zn+2 0 Zn 65.39 +Zr ZrO+2 -1 Zr 91.224 + + +SOLUTION_SPECIES + +1.000H2O = H2O + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; V°: Default value; + +1.000H+ = H+ + -llnl_gamma 9.0 + log_k 0.000 + + +1.000e- = e- + -llnl_gamma 3.6 + log_k 0.000 + #References = S°: 89cox/wag; V°: Default value; + +1.000Al+3 = Al+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 06bla/pia; DHf/DHr: 89cox/wag; S°: Internal calculation; Cp: 95pok/hel; V°: 95pok/hel; + +1.000Ar = Ar + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000B(OH)3 = B(OH)3 + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 95pok/sch; DHf/DHr: Internal calculation; S°: 95pok/sch; Cp: 95pok/sch; V°: 95pok/sch; + +1.000Ba+2 = Ba+2 + -llnl_gamma 5.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Be+2 = Be+2 + -llnl_gamma 8.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Bi+3 = Bi+3 + -llnl_gamma 8.2 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ca+2 = Ca+2 + -llnl_gamma 6.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cd+2 = Cd+2 + -llnl_gamma 5.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cs+ = Cs+ + -llnl_gamma 2.5 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000F- = F- + -llnl_gamma 3.5 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Fr+ = Fr+ + -llnl_gamma 4.1 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ga+3 = Ga+3 + -llnl_gamma 4.5 + log_k 0.000 + #References = LogK/DGf: 97ben/dia; DHf/DHr: Internal calculation; S°: 97ben/dia; Cp: 97ben/dia; V°: 97ben/dia; + +1.000Ge(OH)4 = Ge(OH)4 + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 05pok/rou; DHf/DHr: Internal calculation; S°: 05pok/rou; Cp: 05pok/rou; V°: 05pok/rou; + +1.000H4SiO4 = H4SiO4 + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 01ste; DHf/DHr: Internal calculation; S°: 01ste; Cp: 01ste; V°: 01ste; + +1.000He = He + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000Hf+4 = Hf+4 + -llnl_gamma 11.6 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000In+3 = In+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000K+ = K+ + -llnl_gamma 3.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Kr = Kr + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000Li+ = Li+ + -llnl_gamma 6.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Mg+2 = Mg+2 + -llnl_gamma 6.5 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000MoO4-2 = MoO4-2 + -llnl_gamma 4.5 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Na+ = Na+ + -llnl_gamma 4.2 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000NbO3- = NbO3- + -llnl_gamma 3.6 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ne = Ne + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000Ni+2 = Ni+2 + -llnl_gamma 6.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 10pal/gam; S°: 10pal/gam; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Pb+2 = Pb+2 + -llnl_gamma 4.5 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Pd+2 = Pd+2 + -llnl_gamma 5.7 + log_k 0.000 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Pt+2 = Pt+2 + -llnl_gamma 5.7 + log_k 0.000 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ra+2 = Ra+2 + -llnl_gamma 5.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Rb+ = Rb+ + -llnl_gamma 2.5 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000ReO4- = ReO4- + -llnl_gamma 3.6 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Rn = Rn + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000Sb(OH)3 = Sb(OH)3 + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 03zot/shi; DHf/DHr: Internal calculation; S°: 03zot/shi; Cp: 03zot/shi; V°: 03zot/shi; + +1.000Sc+3 = Sc+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Sn+2 = Sn+2 + -llnl_gamma 6.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Sr+2 = Sr+2 + -llnl_gamma 5.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000TcO4- = TcO4- + -llnl_gamma 3.6 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Th+4 = Th+4 + -llnl_gamma 11.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ti(OH)4 = Ti(OH)4 + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 01ste; DHf/DHr: Internal calculation; S°: 01ste; Cp: 01ste; V°: 01ste; + +1.000WO4-2 = WO4-2 + -llnl_gamma 5.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Xe = Xe + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000Y+3 = Y+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Zn+2 = Zn+2 + -llnl_gamma 6.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000ZrO+2 = ZrO+2 + -llnl_gamma 5.7 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ag+ = Ag+ + -llnl_gamma 2.5 + log_k 0.000 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Au+ = Au+ + -llnl_gamma 4.1 + log_k 0.000 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Br- = Br- + -llnl_gamma 3.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ce+3 = Ce+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cl- = Cl- + -llnl_gamma 3.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Co+2 = Co+2 + -llnl_gamma 6.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98ply/zha; S°: 98ply/zha; Cp: 97asho/sas; V°: 97asho/sas; + +1.000CrO4-2 = CrO4-2 + -llnl_gamma 4.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cu+2 = Cu+2 + -llnl_gamma 6.0 + log_k 0.000 + #References = LogK/DGf: 89cox/wag; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Dy+3 = Dy+3 + -llnl_gamma 8.2 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Er+3 = Er+3 + -llnl_gamma 8.2 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Eu+3 = Eu+3 + -llnl_gamma 8.2 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Fe+2 = Fe+2 + -llnl_gamma 6.0 + log_k 0.000 + #References = LogK/DGf: 95par/kho; DHf/DHr: 95par/kho; S°: Internal calculation; Cp: 88sho/hel,85hel,89bsho/hel,97asho/sas; V°: 88sho/hel,85hel,89bsho/hel,97asho/sas; + +1.000Gd+3 = Gd+3 + -llnl_gamma 4.5 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2AsO4- = H2AsO4- + -llnl_gamma 3.6 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2PO4- = H2PO4- + -llnl_gamma 4.2 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000HCO3- = HCO3- + -llnl_gamma 4.2 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Hg+2 = Hg+2 + -llnl_gamma 5.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 88sho/hel; V°: 88sho/hel; + +1.000Ho+3 = Ho+3 + -llnl_gamma 8.2 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000I- = I- + -llnl_gamma 3.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000La+3 = La+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Lu+3 = Lu+3 + -llnl_gamma 8.2 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Mn+2 = Mn+2 + -llnl_gamma 6.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Nd+3 = Nd+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000NH3 = NH3 + -llnl_gamma 3.4 + log_k 0.000 + #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000Pm+3 = Pm+3 + -llnl_gamma 8.2 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Pr+3 = Pr+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Rh+2 = Rh+2 + -llnl_gamma 5.7 + log_k 0.000 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000RuO4-2 = RuO4-2 + -llnl_gamma 4.7 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000SeO3-2 = SeO3-2 + -llnl_gamma 4.7 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Sm+3 = Sm+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000SO4-2 = SO4-2 + -llnl_gamma 4.0 + log_k 0.000 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Tb+3 = Tb+3 + -llnl_gamma 8.2 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Tl+ = Tl+ + -llnl_gamma 2.5 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Tm+3 = Tm+3 + -llnl_gamma 8.2 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000UO2+2 = UO2+2 + -llnl_gamma 5.7 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000VO+2 = VO+2 + -llnl_gamma 5.7 + log_k 0.000 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Yb+3 = Yb+3 + -llnl_gamma 9.0 + log_k 0.000 + #References = LogK/DGf: 00deb/cas; DHf/DHr: Internal calculation; S°: 00deb/cas; Cp: 97asho/sas; V°: 97asho/sas; + + +0.250O2 + 1.000Ag+ + 1.000H+ = Ag+2 + 0.500H2O + -llnl_gamma 5.7 + log_k -12.127 + delta_h 23.455 #kJ/mol #88sho/hel + -analytic -2.0657583E+2 -3.7349701E-2 9.0186154E+3 7.3591766E+1 -6.0111045E+5 + #References = LogK/DGf: 88sho/hel; DHf/DHr: Internal calculation; S°: 88sho/hel; Cp: 88sho/hel; V°: 88sho/hel; + +1.000H2AsO4- + 1.000H+ = AsH3 + 2.000O2 + -llnl_gamma 3.4 + log_k -155.191 + delta_h 953.551 #kJ/mol #Internal calculation + -analytic 1.0159192E+3 1.6805906E-1 -1.0965043E+5 -3.6367028E+2 4.1273516E+6 + #References = LogK/DGf: 92wol; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho; + +0.500O2 + 1.000Au+ + 2.000H+ = Au+3 + 1.000H2O + -llnl_gamma 8.2 + log_k -4.356 + delta_h -59.461 #kJ/mol #97asho/sas + -analytic -4.7983001E+2 -7.7833649E-2 2.7682E+4 1.7039826E+2 -1.4050021E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500O2 + 3.000Br- + 2.000H+ = Br3- + 1.000H2O + -llnl_gamma 3.6 + log_k 7.064 + delta_h -45.557 #kJ/mol #88sho/hel + -analytic 1.3619685E+3 2.2240213E-1 -7.2926898E+4 -4.9636214E+2 4.5868973E+6 + #References = LogK/DGf: 88sho/hel; DHf/DHr: Internal calculation; S°: 88sho/hel; Cp: 88sho/hel; V°: 88sho/hel; + +0.500O2 + 1.000Br- = BrO- + -llnl_gamma 3.6 + log_k -10.916 + delta_h 33.468 #kJ/mol #97asho/sas + -analytic -1.2104624E+2 -1.7516524E-2 5.9243731E+3 4.1227804E+1 -5.807676E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.500O2 + 1.000Br- = BrO3- + -llnl_gamma 3.5 + log_k -17.143 + delta_h 72.640 #kJ/mol #97asho/sas + -analytic -1.8193484E+2 -2.9510238E-2 9.4046739E+3 6.2639673E+1 -1.1512341E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000O2 + 1.000Br- = BrO4- + -llnl_gamma 3.6 + log_k -33.102 + delta_h 158.659 #kJ/mol #97asho/sas + -analytic -1.9678304E+2 -3.3029409E-2 6.1026016E+3 6.7668921E+1 -1.2784481E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ce+3 + 0.500H2O = Ce+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -85.049 + delta_h 546.025 #kJ/mol #97asho/sas + -analytic 2.9075419E+2 4.7815997E-2 -4.4743395E+4 -1.0192219E+2 1.0854253E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000Ce+3 + 1.000H+ = Ce+4 + 0.500H2O + -llnl_gamma 11.0 + log_k -8.042 + delta_h -15.531 #kJ/mol #97asho/sas + -analytic -1.0233128E+2 -1.8184502E-2 2.4367778E+3 3.602259E+1 2.1354773E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000HCO3- + 1.000H+ + 1.000H2O = CH4 + 2.000O2 + -llnl_gamma 3.4 + log_k -144.119 + delta_h 863.586 #kJ/mol #01sch/sho + -analytic 1.1299846E+3 1.8230999E-1 -1.1241163E+5 -4.0551385E+2 4.6214962E+6 + #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho; + +0.500O2 + 1.000Cl- = ClO- + -llnl_gamma 3.6 + log_k -15.088 + delta_h 65.482 #kJ/mol #97asho/sas + -analytic -1.2718166E+2 -1.754872E-2 4.9174081E+3 4.3632661E+1 -6.3414497E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.250O2 + 1.000Cl- + 1.000H+ = ClO2 + 0.500H2O + -llnl_gamma 3.4 + log_k -19.629 + delta_h 114.140 #kJ/mol #01sch/sho + -analytic 1.7204718E+2 4.2430351E-2 -9.6430135E+3 -6.8520713E+1 -2.163155E+5 + #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho; + +1.000O2 + 1.000Cl- = ClO2- + -llnl_gamma 4.2 + log_k -23.094 + delta_h 112.653 #kJ/mol #97asho/sas + -analytic -1.6180729E+2 -2.4105415E-2 5.185463E+3 5.5981341E+1 -8.9021873E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.500O2 + 1.000Cl- = ClO3- + -llnl_gamma 3.5 + log_k -17.247 + delta_h 81.246 #kJ/mol #97asho/sas + -analytic -1.7354206E+2 -2.7187912E-2 8.4148495E+3 5.9993555E+1 -1.090937E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000O2 + 1.000Cl- = ClO4- + -llnl_gamma 3.5 + log_k -15.695 + delta_h 62.602 #kJ/mol #89cox/wag + -analytic -2.6466887E+2 -4.0304843E-2 1.5479657E+4 9.1600227E+1 -1.5633429E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000HCO3- + 1.000NH3 = CN- + 0.500O2 + 2.000H2O + -llnl_gamma 3.0 + log_k -56.046 + delta_h 344.462 #kJ/mol #97asho/sas + -analytic 1.1852296E+2 1.7256275E-2 -2.6323686E+4 -4.0118961E+1 6.9760155E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000HCO3- + 1.000H+ = CO + 0.500O2 + 1.000H2O + -llnl_gamma 3.4 + log_k -41.717 + delta_h 277.073 #kJ/mol #93sho/mck, 01sch/sho + -analytic 8.5353613E+2 1.3933213E-1 -6.4626271E+4 -3.0647727E+2 3.4064568E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 93sho/mck, 01sch/sho; S°: 82wag/eva; Cp: 93sho/mck, 01sch/sho; V°: 93sho/mck, 01sch/sho; + +1.000CrO4-2 + 4.000H+ = Cr+2 + 1.000O2 + 2.000H2O + -llnl_gamma 5.7 + log_k -18.750 + delta_h 137.506 #kJ/mol #04chi + -analytic 1.1149548E+3 1.8590414E-1 -7.1904098E+4 -4.0280473E+2 4.3335266E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000CrO4-2 + 5.000H+ = Cr+3 + 0.750O2 + 2.500H2O + -llnl_gamma 9.0 + log_k 9.128 + delta_h -85.176 #kJ/mol #04chi + -analytic 8.890801E+2 1.4807745E-1 -4.8673588E+4 -3.239627E+2 3.6246194E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cu+2 + 0.500H2O = Cu+ + 0.250O2 + 1.000H+ + -llnl_gamma 4.1 + log_k -18.665 + delta_h 145.276 #kJ/mol #Internal calculation + -analytic 2.6404224E+2 4.2104999E-2 -2.1941255E+4 -9.3632203E+1 8.9047513E+5 + #References = LogK/DGf: 95bev/pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Dy+3 + 0.500H2O = Dy+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -62.473 + delta_h 418.654 #kJ/mol #97asho/sas + -analytic 2.5338772E+2 4.1769908E-2 -3.5297323E+4 -8.8675977E+1 8.4420174E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000Dy+3 + 1.000H+ = Dy+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -54.001 + delta_h 249.675 #kJ/mol #97asho/sas + -analytic -1.3014124E+2 -2.2813493E-2 -9.0016229E+3 4.5808809E+1 -1.933883E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Er+3 + 0.500H2O = Er+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -71.562 + delta_h 472.033 #kJ/mol #97asho/sas + -analytic 2.6052089E+2 4.2799355E-2 -3.862162E+4 -9.1065942E+1 8.9169235E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000Er+3 + 1.000H+ = Er+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -75.112 + delta_h 373.168 #kJ/mol #97asho/sas + -analytic -1.2530275E+2 -2.2044431E-2 -1.5788749E+4 4.4287713E+1 1.1753294E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Eu+3 + 0.500H2O = Eu+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -27.435 + delta_h 217.412 #kJ/mol #97asho/sas + -analytic 2.6616359E+2 4.3567406E-2 -2.5786489E+4 -9.3179264E+1 9.3036057E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000Eu+3 + 1.000H+ = Eu+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -82.808 + delta_h 412.235 #kJ/mol #97asho/sas + -analytic -1.2383718E+2 -2.1933829E-2 -1.8160786E+4 4.3614331E+1 4.9714097E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000Fe+2 + 1.000H+ = Fe+3 + 0.500H2O + -llnl_gamma 9.0 + log_k 8.490 + delta_h -98.882 #kJ/mol #95par/kho + -analytic -2.1237347E+2 -3.5300742E-2 1.6059769E+4 7.4699184E+1 -6.5023697E+5 + #References = LogK/DGf: 95par/kho; DHf/DHr: 95par/kho; S°: Internal calculation; Cp: 88sho/hel,89bsho/hel,97asho/sas; V°: 88sho/hel,89bsho/hel,97asho/sas; + +1.000Gd+3 + 0.500H2O = Gd+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -86.376 + delta_h 544.603 #kJ/mol #97asho/sas + -analytic 2.6214444E+2 4.3067982E-2 -4.2833109E+4 -9.2162612E+1 9.2020863E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000Gd+3 + 1.000H+ = Gd+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -104.366 + delta_h 523.048 #kJ/mol #97asho/sas + -analytic -1.2786149E+2 -2.2564553E-2 -2.3882817E+4 4.4446215E+1 3.0823378E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2O = H2 + 0.500O2 + -CO2_llnl_gamma + log_k -46.072 + delta_h 275.563 #kJ/mol #82wag/eva + -analytic 1.9265056E+2 3.3721081E-2 -2.6491918E+4 -6.8822847E+1 9.2233489E+5 + #References = LogK/DGf: 82wag/eva; DHf/DHr: Internal calculation; S°: 82wag/eva; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000H2AsO4- = H2AsO3- + 0.500O2 + -llnl_gamma 3.6 + log_k -30.565 + delta_h 194.451 #kJ/mol #Internal calculation + -analytic 2.9326858E+2 4.8837428E-2 -2.8918064E+4 -1.0408625E+2 1.4357821E+6 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +1.000H2PO4- = H2PO2- + 1.000O2 + -llnl_gamma 3.6 + log_k -112.399 + delta_h 676.548 #kJ/mol #97asho/sas + -analytic 1.8769881E+2 3.1944112E-2 -4.739622E+4 -6.5257081E+1 9.6182174E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2PO4- = H2PO3- + 0.500O2 + -llnl_gamma 3.6 + log_k -52.346 + delta_h 327.001 #kJ/mol #97asho/sas + -analytic 1.659843E+2 2.7516639E-2 -2.7411128E+4 -5.7969451E+1 7.8621025E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Hg+2 + 1.000H2O = Hg + 0.500O2 + 2.000H+ + -llnl_gamma 3.4 + log_k -20.650 + delta_h 122.056 #kJ/mol #Internal calculation + -analytic 5.567368E+2 8.8981012E-2 -4.1241387E+4 -1.9964099E+2 2.5251708E+6 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +2.000Hg+2 + 1.000H2O = Hg2+2 + 0.500O2 + 2.000H+ + -llnl_gamma 5.7 + log_k -12.202 + delta_h 106.213 #kJ/mol #89cox/wag + -analytic 4.3669923E+2 6.636136E-2 -2.950441E+4 -1.5596628E+2 1.4400152E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ho+3 + 0.500H2O = Ho+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -68.776 + delta_h 452.641 #kJ/mol #97asho/sas + -analytic 2.5769347E+2 4.248515E-2 -3.7417222E+4 -9.0309823E+1 8.7355517E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Ho+3 = Ho+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -74.452 + delta_h 365.036 #kJ/mol #97asho/sas + -analytic -1.276532E+2 -2.2327255E-2 -1.5242785E+4 4.4848358E+1 7.3282983E+2 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H+ + 1.000SO4-2 = HS- + 2.000O2 + -llnl_gamma 3.5 + log_k -138.286 + delta_h 868.772 #kJ/mol #89cox/wag + -analytic 1.0441949E+3 1.6867211E-1 -1.0699853E+5 -3.7241269E+2 4.2326498E+6 + #References = LogK/DGf: 89cox/wag; DHf/DHr: Internal calculation; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H+ + 1.000SeO3-2 = HSe- + 1.500O2 + -llnl_gamma 3.6 + log_k -76.843 + delta_h 507.180 #kJ/mol #97asho/sas + -analytic 9.3740801E+2 1.5397659E-1 -8.0712835E+4 -3.3560865E+2 3.6442044E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500O2 + 1.000H+ + 1.000SO4-2 = HSO5- + -llnl_gamma 3.6 + log_k -17.206 + delta_h 139.702 #kJ/mol #97asho/sas + -analytic 8.9276273E+2 1.4042283E-1 -5.7825135E+4 -3.2083246E+2 3.1992215E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500O2 + 2.000H+ + 3.000I- = I3- + 1.000H2O + -llnl_gamma 3.6 + log_k 24.722 + delta_h -160.570 #kJ/mol #88sho/hel + -analytic 1.2968773E+3 2.1633197E-1 -6.2986978E+4 -4.745428E+2 4.3406424E+6 + #References = LogK/DGf: 88sho/hel; DHf/DHr: Internal calculation; S°: 88sho/hel; Cp: 88sho/hel; V°: 88sho/hel; + +0.500O2 + 1.000I- = IO- + -llnl_gamma 3.6 + log_k -0.903 + delta_h -44.643 #kJ/mol #97asho/sas + -analytic -1.9219512E+2 -2.7455202E-2 1.416178E+4 6.5360203E+1 -8.6678728E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.500O2 + 1.000I- = IO3- + -llnl_gamma 4.2 + log_k 17.682 + delta_h -146.163 #kJ/mol #97asho/sas + -analytic -2.5165335E+2 -3.9000199E-2 2.4364112E+4 8.6615705E+1 -1.3404455E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000O2 + 1.000I- = IO4- + -llnl_gamma 3.5 + log_k 6.964 + delta_h -70.413 #kJ/mol #97asho/sas + -analytic -1.9590107E+2 -3.1524372E-2 1.8212262E+4 6.6978074E+1 -1.2936854E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000La+3 + 0.500H2O = La+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -84.756 + delta_h 547.220 #kJ/mol #97asho/sas + -analytic 2.6287551E+2 4.2546551E-2 -4.2906034E+4 -9.1684447E+1 9.2966642E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Lu+3 = Lu+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -115.134 + delta_h 603.486 #kJ/mol #97asho/sas + -analytic -1.2896046E+2 -2.2767194E-2 -2.7489803E+4 4.568381E+1 -2.0041519E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Mn+2 = Mn+3 + 0.500H2O + -llnl_gamma 8.2 + log_k -4.011 + delta_h -46.901 #kJ/mol #97asho/sas + -analytic -2.3287768E+2 -3.8806757E-2 1.4675899E+4 8.0810977E+1 -7.7758964E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.250O2 + 1.000Mn+2 + 1.500H2O = MnO4- + 3.000H+ + -llnl_gamma 3.5 + log_k -20.212 + delta_h 121.692 #kJ/mol #97asho/sas + -analytic -3.2811384E+2 -5.8736046E-2 1.5072728E+4 1.1872115E+2 -1.6808293E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000O2 + 1.000Mn+2 + 2.000H2O = MnO4-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -32.328 + delta_h 149.866 #kJ/mol #97asho/sas + -analytic -1.1203039E+3 -1.8684747E-1 5.7477125E+4 4.0431449E+2 -4.4041732E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.500O2 + 2.000NH3 = N2 + 3.000H2O + -llnl_gamma 3.4 + log_k 116.443 + delta_h -686.530 #kJ/mol #89bsho/hel, 01sch/sho + -analytic 7.0576158E+1 1.0950681E-3 3.0221983E+4 -2.4321491E+1 3.8731568E+5 + #References = LogK/DGf: 89bsho/hel, 01sch/sho; DHf/DHr: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000Nd+3 + 0.500H2O = Nd+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -65.771 + delta_h 434.239 #kJ/mol #97asho/sas + -analytic 2.696062E+2 4.4271549E-2 -3.7629698E+4 -9.4383931E+1 9.9389245E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Nd+3 = Nd+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -61.771 + delta_h 293.526 #kJ/mol #97asho/sas + -analytic -1.1141075E+2 -1.9899192E-2 -1.3023676E+4 3.9410268E+1 1.5432344E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.500O2 + 1.000NH3 = NO2- + 1.000H+ + 1.000H2O + -llnl_gamma 3.0 + log_k 46.860 + delta_h -290.816 #kJ/mol #97asho/sas + -analytic -7.8034587E+2 -1.3125158E-1 6.0315794E+4 2.8208575E+2 -3.0192075E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000O2 + 1.000NH3 = NO3- + 1.000H+ + 1.000H2O + -llnl_gamma 3.0 + log_k 62.095 + delta_h -386.885 #kJ/mol #97asho/sas + -analytic -8.298251E+2 -1.3990188E-1 6.8801778E+4 2.9915423E+2 -3.3217568E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000H2O = O2 + 4.000e- + 4.000H+ + -CO2_llnl_gamma + log_k -85.991 + delta_h 559.524 #kJ/mol #By convention + -analytic 2.1432049E+2 3.0024652E-2 -4.2123282E+4 -7.2110967E+1 9.2916949E+5 + #References = LogK/DGf: Internal calculation; S°: 89bsho/hel, 01sch/sho; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000H+ + 1.000H2PO4- = PH3 + 2.000O2 + -llnl_gamma 3.4 + log_k -209.460 + delta_h 1267.173 #kJ/mol #01sch/sho + -analytic 1.0769538E+3 1.7678067E-1 -1.3003273E+5 -3.8505428E+2 4.4271547E+6 + #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho; + +0.500H2O + 1.000Pm+3 = Pm+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -69.363 + delta_h 453.618 #kJ/mol #97asho/sas + -analytic 2.8289543E+2 4.6479471E-2 -3.9433524E+4 -9.926782E+1 1.0468456E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Pm+3 = Pm+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -69.248 + delta_h 335.579 #kJ/mol #97asho/sas + -analytic -1.0627208E+2 -1.8767757E-2 -1.5494016E+4 3.7442915E+1 1.721935E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500H2O + 1.000Pr+3 = Pr+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -72.735 + delta_h 476.108 #kJ/mol #97asho/sas + -analytic 2.8312534E+2 4.6471003E-2 -4.0327333E+4 -9.9314903E+1 1.0037468E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Pr+3 = Pr+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -44.399 + delta_h 195.239 #kJ/mol #97asho/sas + -analytic -1.1184137E+2 -1.965722E-2 -7.6440681E+3 3.9434097E+1 1.2128573E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Rh+2 = Rh+3 + 0.500H2O + -llnl_gamma 8.2 + log_k 3.356 + delta_h -71.111 #kJ/mol #97asho/sas,98sas/sho + -analytic -2.3440826E+2 -3.8914188E-2 1.6283112E+4 8.2344542E+1 -8.0035213E+5 + #References = LogK/DGf: 97asho/sas,98sas/sho; DHf/DHr: Internal calculation; S°: 97asho/sas,98sas/sho; Cp: 97asho/sas,98sas/sho; V°: 97asho/sas,98sas/sho; + +4.000H+ + 1.000RuO4-2 = Ru+2 + 1.000O2 + 2.000H2O + -llnl_gamma 5.7 + log_k 1.395 + delta_h 24.827 #kJ/mol #98sas/sho + -analytic 1.1196807E+3 1.8646373E-1 -6.5402676E+4 -4.0488377E+2 4.208257E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +5.000H+ + 1.000RuO4-2 = Ru+3 + 0.750O2 + 2.500H2O + -llnl_gamma 8.2 + log_k 18.832 + delta_h -127.532 #kJ/mol #98sas/sho + -analytic 8.9598641E+2 1.4928792E-1 -4.5813524E+4 -3.2628208E+2 3.4987171E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +2.000H+ + 2.000SO4-2 = S2O3-2 + 2.000O2 + 1.000H2O + -llnl_gamma 4.7 + log_k -133.412 + delta_h 856.296 #kJ/mol #04chi + -analytic 1.733264E+3 2.7921733E-1 -1.4472362E+5 -6.2187136E+2 6.6012742E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000H+ + 2.000SO4-2 = S2O4-2 + 1.500O2 + 1.000H2O + -llnl_gamma 5.0 + log_k -118.280 + delta_h 761.149 #kJ/mol #04chi + -analytic 1.6894585E+3 2.7120058E-1 -1.3662141E+5 -6.0678585E+2 6.3189982E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000H+ + 2.000SO4-2 = S2O6-2 + 0.500O2 + 1.000H2O + -llnl_gamma 4.7 + log_k -50.822 + delta_h 353.589 #kJ/mol #97asho/sas + -analytic 1.5608113E+3 2.4832074E-1 -1.0652801E+5 -5.6213548E+2 5.5642127E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500O2 + 2.000H+ + 2.000SO4-2 = S2O8-2 + 1.000H2O + -llnl_gamma 4.7 + log_k -22.379 + delta_h 194.179 #kJ/mol #97asho/sas + -analytic 1.5275233E+3 2.4060196E-1 -9.4877209E+4 -5.5036229E+2 5.1929459E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500O2 + 1.000SeO3-2 = SeO4-2 + -llnl_gamma 4.7 + log_k 13.984 + delta_h -83.838 #kJ/mol #97asho/sas + -analytic -6.0078355E+1 -1.0501177E-2 8.5380155E+3 2.1213969E+1 -3.4988829E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500H2O + 1.000Sm+3 = Sm+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -47.959 + delta_h 326.954 #kJ/mol #97asho/sas + -analytic 2.7485159E+2 4.485272E-2 -3.2509759E+4 -9.6492889E+1 1.0329494E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Sm+3 = Sm+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -65.876 + delta_h 315.460 #kJ/mol #97asho/sas + -analytic -1.1123676E+2 -1.984073E-2 -1.4161055E+4 3.9233434E+1 1.5042396E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000SO4-2 = SO3-2 + 0.500O2 + -llnl_gamma 4.5 + log_k -46.615 + delta_h 272.213 #kJ/mol #04chi + -analytic 9.6718748E+1 1.4160691E-2 -2.0794588E+4 -3.379293E+1 5.1632043E+5 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 04chi; Cp: 97asho/sas; V°: 97asho/sas; + +0.500H2O + 1.000Tb+3 = Tb+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -80.211 + delta_h 519.284 #kJ/mol #97asho/sas + -analytic 2.6941166E+2 4.4396063E-2 -4.1621672E+4 -9.4441058E+1 9.2702692E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Tb+3 = Tb+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -30.765 + delta_h 115.296 #kJ/mol #97asho/sas + -analytic -1.2122705E+2 -2.1217186E-2 -2.6720181E+3 4.2547035E+1 4.1770292E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500O2 + 2.000H+ + 1.000Tl+ = Tl+3 + 1.000H2O + -llnl_gamma 8.2 + log_k -0.281 + delta_h -88.585 #kJ/mol #Internal calculation + -analytic -4.3040062E+2 -7.0560248E-2 2.5654218E+4 1.5265599E+2 -1.1222464E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500H2O + 1.000Tm+3 = Tm+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -59.834 + delta_h 403.343 #kJ/mol #97asho/sas + -analytic 2.5313548E+2 4.188993E-2 -3.4630377E+4 -8.8536341E+1 8.6845097E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Tm+3 = Tm+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -73.646 + delta_h 363.428 #kJ/mol #97asho/sas + -analytic -1.2502148E+2 -2.192915E-2 -1.5289373E+4 4.4080624E+1 1.0675332E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H+ + 1.000UO2+2 = U+3 + 0.750O2 + 0.500H2O + -llnl_gamma 8.2 + log_k -65.059 + delta_h 377.959 #kJ/mol #97asho/sas + -analytic -1.2165579E+2 -1.6192696E-2 -1.3049369E+4 4.4151415E+1 -3.6065373E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000H+ + 1.000UO2+2 = U+4 + 0.500O2 + 1.000H2O + -llnl_gamma 11.6 + log_k -33.959 + delta_h 136.009 #kJ/mol #97asho/sas + -analytic -2.4123228E+2 -3.7333955E-2 2.6508413E+3 8.5983925E+1 -2.8871609E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500H2O + 1.000UO2+2 = UO2+ + 0.250O2 + 1.000H+ + -llnl_gamma 4.1 + log_k -20.024 + delta_h 133.821 #kJ/mol #97asho/sas + -analytic 8.7871001E+1 1.6321781E-2 -9.3669369E+3 -3.2601192E+1 -6.0038674E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000VO+2 = V+2 + 0.500O2 + -llnl_gamma 5.7 + log_k -41.545 + delta_h 254.628 #kJ/mol #97asho/sas + -analytic -1.8041661E+0 6.8848917E-4 -1.1973287E+4 8.7119464E-1 -1.7271618E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H+ + 1.000VO+2 = V+3 + 0.250O2 + 0.500H2O + -llnl_gamma 8.2 + log_k -15.722 + delta_h 79.603 #kJ/mol #97asho/sas + -analytic -1.8237496E+2 -2.9049355E-2 6.1110664E+3 6.5528679E+1 -6.5152594E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 0.500H2O + 1.000VO+2 = VO2+ + 1.000H+ + -llnl_gamma 4.1 + log_k 4.581 + delta_h -17.379 #kJ/mol #97asho/sas + -analytic -1.2924216E+0 -1.0283206E-3 4.7835316E+3 -1.1847103E+0 -6.16289E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.500H2O + 1.000Yb+3 = Yb+2 + 0.250O2 + 1.000H+ + -llnl_gamma 5.7 + log_k -39.298 + delta_h 279.889 #kJ/mol #97asho/sas + -analytic 2.571531E+2 4.2349491E-2 -2.8687646E+4 -9.0196375E+1 9.1791424E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.250O2 + 1.000H+ + 1.000Yb+3 = Yb+4 + 0.500H2O + -llnl_gamma 11.6 + log_k -93.279 + delta_h 473.623 #kJ/mol #97asho/sas + -analytic -1.2230787E+2 -2.145478E-2 -2.1306744E+4 4.3034565E+1 3.5807202E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + + +2.000CH4 + 1.000H2O + 2.000Hg+2 = (CH3Hg)2OH+ + 3.000H+ + -llnl_gamma 4.1 + log_k 3.849 + delta_h -51.052 #kJ/mol #Internal calculation + -analytic 1.9165425E+2 1.7962117E-2 -1.9485039E+3 -7.3196661E+1 -4.8935722E+5 + #References = LogK/DGf: 18bla/bur; DHf/DHr: Internal calculation; S°: 03ald/gan; V°: Default value; + +1.000Ag+ + 1.000HCO3- = Ag(CO3)- + 1.000H+ + -llnl_gamma 3.6 + log_k -7.625 + delta_h -7.695 #kJ/mol #97sve/sho + -analytic 8.4651911E+1 7.6902515E-3 -5.3377686E+3 -3.2488438E+1 3.3101911E+5 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ag+ + 2.000HCO3- = Ag(CO3)2-3 + 2.000H+ + -llnl_gamma 6.7 + log_k -18.473 + delta_h 1.186 #kJ/mol #97sve/sho + -analytic -4.5906328E+2 -8.623166E-2 2.0926686E+4 1.6500764E+2 -1.0835008E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ag+ + 2.000HS- = Ag(HS)2- + -llnl_gamma 4.5 + log_k 17.586 + delta_h -101.091 #kJ/mol #01aki/zot + -analytic 1.0878147E+3 1.6776771E-1 -5.5051572E+4 -3.9447291E+2 3.5995721E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Ag+ + 2.000H2O = Ag(OH)2- + 2.000H+ + -llnl_gamma 3.6 + log_k -24.211 + delta_h 93.954 #kJ/mol #01aki/zot + -analytic -4.135193E+2 -7.571665E-2 1.805993E+4 1.4901557E+2 -1.548508E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Ag+ + 1.000Cl- = AgCl + -llnl_gamma 3.4 + log_k 3.272 + delta_h -17.432 #kJ/mol #01aki/zot + -analytic 7.1369211E+2 1.1107321E-1 -3.7903218E+4 -2.5933589E+2 2.2491237E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Ag+ + 2.000Cl- = AgCl2- + -llnl_gamma 3.6 + log_k 5.170 + delta_h -23.043 #kJ/mol #01aki/zot, d'apres 97tag/zot + -analytic 1.0064096E+3 1.5935015E-1 -5.3662662E+4 -3.6576419E+2 3.2264014E+6 + #References = LogK/DGf: 01aki/zot, d'apres 97tag/zot; DHf/DHr: Internal calculation; S°: 01aki/zot, d'apres 97tag/zot; Cp: 01aki/zot, d'apres 97tag/zot; V°: 01aki/zot, d'apres 97tag/zot; + +1.000Ag+ + 3.000Cl- = AgCl3-2 + -llnl_gamma 4.7 + log_k 5.169 + delta_h -46.497 #kJ/mol #97sve/sho + -analytic 8.7083926E+2 1.3955959E-1 -4.8314056E+4 -3.1621901E+2 3.3094144E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ag+ + 4.000Cl- = AgCl4-3 + -llnl_gamma 6.7 + log_k 3.855 + delta_h -67.726 #kJ/mol #97sve/sho + -analytic 8.4377547E+2 1.3674414E-1 -4.7783794E+4 -3.072141E+2 3.5342408E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ag+ + 1.000F- = AgF + -llnl_gamma 3.4 + log_k 0.440 + delta_h 0.604 #kJ/mol #97sve/sho + -analytic 8.2472648E+2 1.2774281E-1 -4.5563406E+4 -2.9905362E+2 2.7055728E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ag+ + 1.000H2AsO3- = AgH2AsO3 + -llnl_gamma 3.4 + log_k 1.220 + delta_h -12.252 #kJ/mol #Internal calculation + -analytic 5.3646422E+2 7.7632696E-2 -2.7629696E+4 -1.9492959E+2 1.4774385E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Ag+ + 1.000HS- = AgHS + -llnl_gamma 3.4 + log_k 13.606 + delta_h -74.337 #kJ/mol #01aki/zot + -analytic 7.3849739E+2 1.1292029E-1 -3.6606291E+4 -2.6768104E+2 2.3626874E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Ag+ + 1.000NO3- = AgNO3 + -llnl_gamma 3.4 + log_k -0.251 + delta_h -3.135 #kJ/mol #97sve/sho + -analytic 7.2342807E+2 1.0880002E-1 -4.1228371E+4 -2.6135579E+2 2.5664439E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ag+ + 1.000H2O = AgO- + 2.000H+ + -llnl_gamma 3.6 + log_k -24.007 + delta_h 111.633 #kJ/mol #97asho/sas + -analytic -5.0250177E+2 -8.6787958E-2 2.2083116E+4 1.8205904E+2 -1.7947767E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ag+ + 1.000H2O = AgOH + 1.000H+ + -llnl_gamma 3.4 + log_k -11.899 + delta_h 49.628 #kJ/mol #01aki/zot + -analytic 9.769342E+1 9.0769024E-3 -7.3868208E+3 -3.6006528E+1 1.3979518E+5 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Al+3 + 2.000H2O = Al(OH)2+ + 2.000H+ + -llnl_gamma 4.1 + log_k -10.592 + delta_h 111.289 #kJ/mol #Internal calculation + -analytic 3.0242922E+2 5.4151633E-2 -2.1423313E+4 -1.0832543E+2 9.5398614E+5 + #References = LogK/DGf: 95pok/hel; DHf/DHr: Internal calculation; S°: 01tag/sch; Cp: 95pok/hel; V°: 95pok/hel; + +1.000Al+3 + 1.000H2AsO4- = AlAsO4 + 2.000H+ + -llnl_gamma 3.4 + log_k -8.064 + delta_h 65.458 #kJ/mol #Internal calculation + -analytic 8.077854E+2 1.3844116E-1 -4.1721191E+4 -2.9797478E+2 1.7892057E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Al+3 + 1.000F- = AlF+2 + -llnl_gamma 5.7 + log_k 6.980 + delta_h -0.346 #kJ/mol #Internal calculation + -analytic 8.4659404E+2 1.3829049E-1 -4.6152377E+4 -3.0616536E+2 2.8034064E+6 + #References = LogK/DGf: 01tag/sch; DHf/DHr: Internal calculation; S°: 01tag/sch; Cp: 01tag/sch; V°: 01tag/sch; + +1.000Al+3 + 2.000F- = AlF2+ + -llnl_gamma 4.1 + log_k 12.500 + delta_h 0.419 #kJ/mol #Internal calculation + -analytic 1.7120205E+3 2.7760152E-1 -9.3606823E+4 -6.1919223E+2 5.6733803E+6 + #References = LogK/DGf: 01tag/sch; DHf/DHr: Internal calculation; S°: 01tag/sch; Cp: 01tag/sch; V°: 01tag/sch; + +1.000Al+3 + 3.000F- = AlF3 + -llnl_gamma 3.4 + log_k 16.550 + delta_h 0.615 #kJ/mol #Internal calculation + -analytic 2.565441E+3 4.1575855E-1 -1.401093E+5 -9.2872423E+2 8.4579433E+6 + #References = LogK/DGf: 01tag/sch; DHf/DHr: Internal calculation; S°: 01tag/sch; Cp: 01tag/sch; V°: 01tag/sch; + +1.000Al+3 + 4.000F- = AlF4- + -llnl_gamma 3.6 + log_k 18.930 + delta_h 0.823 #kJ/mol #Internal calculation + -analytic 2.6280275E+3 4.2423088E-1 -1.4521848E+5 -9.4931749E+2 8.9344578E+6 + #References = LogK/DGf: 01tag/sch; DHf/DHr: Internal calculation; S°: 01tag/sch; Cp: 01tag/sch; V°: 01tag/sch; + +1.000Al+3 + 1.000H2AsO3- = AlH2AsO3+2 + -llnl_gamma 5.7 + log_k 7.164 + delta_h -48.031 #kJ/mol #Internal calculation + -analytic 6.4521956E+2 9.4795631E-2 -3.1633386E+4 -2.3465102E+2 1.8141781E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Al+3 + 1.000H2AsO4- = AlH2AsO4+2 + -llnl_gamma 5.7 + log_k 2.506 + delta_h -19.575 #kJ/mol #Internal calculation + -analytic 8.4061174E+2 1.276049E-1 -4.6025869E+4 -3.0453835E+2 2.8251201E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Al+3 + 1.000H2PO4- = AlH2PO4+2 + -llnl_gamma 5.7 + log_k 3.098 + #References = LogK/DGf: 79lan; + #References = LogK/DGf: 79lan; V°: Default value; + +1.000Al+3 + 1.000H4SiO4 = AlH3SiO4+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -2.380 + delta_h 75.017 #kJ/mol #Internal calculation + -analytic -9.904345E+0 1.4796271E-2 3.7896393E+3 4.3274439E-1 -9.4835712E+5 + #References = LogK/DGf: 01tag/sch, d'apres 98sal/pok; DHf/DHr: Internal calculation; S°: 01tag/sch, d'apres 98sal/pok; Cp: 01tag/sch, d'apres 98sal/pok; V°: 01tag/sch, d'apres 98sal/pok; + +1.000Al+3 + 1.000H2AsO4- = AlHAsO4+ + 1.000H+ + -llnl_gamma 4.1 + log_k -0.495 + delta_h 11.152 #kJ/mol #Internal calculation + -analytic 7.5176456E+2 1.1972102E-1 -3.8060264E+4 -2.7529115E+2 1.8570525E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Al+3 + 1.000H2PO4- = AlHPO4+ + 1.000H+ + -llnl_gamma 4.1 + log_k 0.188 + #References = LogK/DGf: 79lan; + #References = LogK/DGf: 79lan; V°: Default value; + +1.000Al+3 + 2.000H2O = AlO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -22.872 + delta_h 180.865 #kJ/mol #Internal calculation + -analytic -1.7804863E+2 -2.6890119E-2 1.8671726E+3 6.6832788E+1 -7.5043954E+5 + #References = LogK/DGf: 95pok/hel; DHf/DHr: Internal calculation; S°: 95pok/hel; Cp: 95pok/hel; V°: 95pok/hel; + +1.000Al+3 + 1.000H2O = AlOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -4.951 + delta_h 49.758 #kJ/mol #Internal calculation + -analytic 1.6145683E+2 3.018521E-2 -1.1505645E+4 -5.8055033E+1 6.0767162E+5 + #References = LogK/DGf: 95pok/hel; DHf/DHr: Internal calculation; S°: 95pok/hel; Cp: 95pok/hel; V°: 95pok/hel; + +1.000Al+3 + 1.000SO4-2 = AlSO4+ + -llnl_gamma 4.1 + log_k 3.170 + delta_h 18.869 #kJ/mol #Internal calculation + -analytic 2.3192944E+3 3.6142931E-1 -1.3493481E+5 -8.3585467E+2 8.6188288E+6 + #References = LogK/DGf: 01tag/sch; DHf/DHr: Internal calculation; S°: 01tag/sch; Cp: 01tag/sch; V°: 01tag/sch; + +1.000H2AsO3- + 1.000H+ = As(OH)3 + -llnl_gamma 3.4 + log_k 9.256 + delta_h -28.176 #kJ/mol #Internal calculation + -analytic 1.4914501E+1 1.5860089E-2 4.9992329E+3 -8.7541689E+0 -4.8834206E+5 + #References = LogK/DGf: 08per/pok; DHf/DHr: Internal calculation; S°: 08per/pok; Cp: 08per/pok; V°: 08per/pok; + +1.000H2AsO4- = AsO4-3 + 2.000H+ + -llnl_gamma 6.7 + log_k -18.460 + delta_h 21.915 #kJ/mol #Internal calculation + -analytic -1.5040869E+3 -2.4299555E-1 8.2186102E+4 5.4181996E+2 -5.1803237E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Au+ + 2.000HS- = Au(HS)2- + -llnl_gamma 3.6 + log_k 31.536 + delta_h -167.409 #kJ/mol #01aki/zot + -analytic 9.748226E+2 1.4920268E-1 -4.5421601E+4 -3.5238686E+2 3.2474397E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Au+ + 2.000H2O = Au(OH)2- + 2.000H+ + -llnl_gamma 3.6 + log_k -5.721 + delta_h -13.559 #kJ/mol #01aki/zot + -analytic -3.494866E+2 -6.242185E-2 2.0985378E+4 1.2457024E+2 -1.4445224E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Au+ + 1.000Cl- = AuCl + -llnl_gamma 3.4 + log_k 7.933 + delta_h -30.688 #kJ/mol #01aki/zot + -analytic 6.4840507E+2 1.032363E-1 -3.2991539E+4 -2.3553558E+2 1.9751403E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Au+ + 2.000Cl- = AuCl2- + -llnl_gamma 3.6 + log_k 9.581 + delta_h -50.195 #kJ/mol #01aki/zot + -analytic 4.8501548E+2 9.8333012E-2 -2.0375873E+4 -1.8189812E+2 1.2163919E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Au+ + 3.000Cl- = AuCl3-2 + -llnl_gamma 4.7 + log_k 9.328 + delta_h -47.873 #kJ/mol #97sve/sho + -analytic 8.3327128E+2 1.3522704E-1 -4.309319E+4 -3.0328218E+2 2.7313036E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Au+3 + 4.000Cl- = AuCl4- + -llnl_gamma 3.6 + log_k -41.913 + delta_h 199.282 #kJ/mol #97sve/sho + -analytic 2.3945086E+3 3.9162149E-1 -1.4143643E+5 -8.7562563E+2 7.8115342E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Au+ + 1.000HS- = AuHS + -llnl_gamma 3.4 + log_k 26.016 + delta_h -134.682 #kJ/mol #01aki/zot + -analytic 8.1512422E+2 1.1760818E-1 -3.866775E+4 -2.9300397E+2 2.7146428E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Au+ + 1.000H2O = AuOH + 1.000H+ + -llnl_gamma 3.4 + log_k 11.022 + delta_h -77.054 #kJ/mol #01aki/zot + -analytic 5.8273598E+1 4.3431282E-3 1.494163E+3 -2.171427E+1 1.5336336E+4 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000B(OH)3 + 1.000H2O = B(OH)4- + 1.000H+ + -llnl_gamma 3.6 + log_k -9.243 + delta_h 14.069 #kJ/mol #95pok/sch + -analytic -4.9835469E+2 -7.5280182E-2 2.8167289E+4 1.7713522E+2 -1.8868727E+6 + #References = LogK/DGf: 95pok/sch; DHf/DHr: Internal calculation; S°: 95pok/sch; Cp: 95pok/sch; V°: 95pok/sch; + +1.000Ba+2 + 1.000HCO3- = Ba(HCO3)+ + -llnl_gamma 4.1 + log_k 1.034 + delta_h 20.309 #kJ/mol #95sho/kor + -analytic 9.2777025E+2 1.4836435E-1 -5.2385332E+4 -3.3564941E+2 3.1355167E+6 + #References = LogK/DGf: 95sho/kor; DHf/DHr: Internal calculation; S°: 95sho/kor; Cp: 95sho/kor; V°: 95sho/kor; + +1.000Ba+2 + 1.000Cl- = BaCl+ + -llnl_gamma 4.1 + log_k -0.485 + delta_h 12.964 #kJ/mol #97sve/sho + -analytic 8.0870215E+2 1.3328694E-1 -4.4762732E+4 -2.9445734E+2 2.6511191E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ba+2 + 1.000HCO3- = BaCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k -7.667 + delta_h 31.514 #kJ/mol #97sve/sho + -analytic 6.6880196E+2 1.1124343E-1 -3.5057328E+4 -2.4693095E+2 1.6855493E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ba+2 + 1.000F- = BaF+ + -llnl_gamma 4.1 + log_k -0.143 + delta_h 8.925 #kJ/mol #97sve/sho + -analytic 8.2520409E+2 1.3420958E-1 -4.5844967E+4 -3.0007457E+2 2.7483725E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO3- + 1.000Ba+2 = BaH2AsO3+ + -llnl_gamma 4.1 + log_k 1.463 + delta_h 0.131 #kJ/mol #Internal calculation + -analytic 5.5629355E+2 9.1454479E-2 -2.8046882E+4 -2.0384348E+2 1.4551382E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Ba+2 + 1.000H2O = BaOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -13.494 + delta_h 87.599 #kJ/mol #97asho/sas + -analytic 1.3006325E+2 2.1000683E-2 -9.5608825E+3 -4.8012131E+1 9.3482077E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Be+2 + 1.000Cl- = BeCl+ + -llnl_gamma 4.1 + log_k -4.835 + delta_h 165.918 #kJ/mol #97sve/sho + -analytic 1.4310104E+3 2.2804857E-1 -8.534038E+4 -5.1275469E+2 4.548962E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Be+2 + 2.000Cl- = BeCl2 + -llnl_gamma 3.4 + log_k -5.683 + delta_h 201.449 #kJ/mol #97sve/sho + -analytic 1.6810811E+3 2.6952393E-1 -1.0259918E+5 -6.0096501E+2 5.6932323E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Be+2 + 1.000F- = BeF+ + -llnl_gamma 4.1 + log_k 0.482 + delta_h 115.257 #kJ/mol #97sve/sho + -analytic 1.2125411E+3 1.939563E-1 -7.142536E+4 -4.3427562E+2 3.9345255E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Be+2 + 2.000F- = BeF2 + -llnl_gamma 3.4 + log_k 4.592 + delta_h 111.529 #kJ/mol #97sve/sho + -analytic 1.83336E+3 2.9242206E-1 -1.068392E+5 -6.5781627E+2 6.2323368E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Be+2 + 3.000F- = BeF3-1 + -llnl_gamma 3.6 + log_k 7.422 + delta_h 140.733 #kJ/mol #97sve/sho + -analytic 2.6366086E+3 4.178817E-1 -1.5336649E+5 -9.4609351E+2 9.0370795E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Be+2 + 4.000F- = BeF4-2 + -llnl_gamma 4.7 + log_k 8.062 + delta_h 247.651 #kJ/mol #97sve/sho + -analytic 3.2813241E+3 5.1721885E-1 -1.9459117E+5 -1.1727229E+3 1.1290997E+7 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Be+2 + 1.000H2O = BeO + 2.000H+ + -llnl_gamma 3.4 + log_k -13.655 + delta_h 65.815 #kJ/mol #97asho/sas + -analytic 3.45563E+2 5.5462702E-2 -2.1609247E+4 -1.270664E+2 9.9034524E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Be+2 + 2.000H2O = BeO2-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -37.389 + delta_h 160.594 #kJ/mol #97asho/sas + -analytic -9.5944815E+2 -1.5864289E-1 4.2532511E+4 3.4763186E+2 -2.9769447E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Be+2 + 1.000H2O = BeOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -5.372 + delta_h 27.518 #kJ/mol #97asho/sas + -analytic 2.1898601E+2 3.2917783E-2 -1.423665E+4 -7.9061373E+1 8.1865103E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000B(OH)3 + 4.000F- + 3.000H+ = BF4- + 3.000H2O + -llnl_gamma 3.6 + log_k 18.145 + delta_h -19.282 #kJ/mol #88sho/hel + -analytic 2.3767387E+3 3.7694759E-1 -1.299062E+5 -8.5857917E+2 7.9315717E+6 + #References = LogK/DGf: 88sho/hel; DHf/DHr: Internal calculation; S°: 88sho/hel; Cp: 88sho/hel; V°: 88sho/hel; + +1.000Bi+3 + 1.000H2O = BiO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -3.298 + delta_h 77.925 #kJ/mol #97asho/sas + -analytic 1.6682384E+2 2.6735453E-2 -6.1473575E+3 -6.1266475E+1 -5.2222674E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Bi+3 + 2.000H2O = BiO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -21.095 + delta_h 191.082 #kJ/mol #97asho/sas + -analytic -2.0624372E+2 -3.8098808E-2 1.0086283E+4 7.5067808E+1 -2.0509303E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Bi+3 + 1.000H2O = BiOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -1.099 + delta_h 17.221 #kJ/mol #97asho/sas + -analytic 1.143915E+2 1.6629762E-2 -5.0879279E+3 -4.1936958E+1 3.4368009E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000HCO3- + 1.000Ca+2 = Ca(HCO3)+ + -llnl_gamma 4.1 + log_k 1.103 + delta_h -8.895 #kJ/mol #Internal calculation + -analytic 8.6860476E+2 1.4583333E-1 -4.8281225E+4 -3.167311E+2 3.0832247E+6 + #References = LogK/DGf: 82plu/bus; DHf/DHr: Internal calculation; S°: 99aki/zot; Cp: 99aki/zot; V°: 99aki/zot; + +1.000H2AsO4- + 1.000Ca+2 = CaAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -14.839 + delta_h 113.307 #kJ/mol #Internal calculation + -analytic 2.5836626E+2 3.8536281E-2 -1.5534058E+4 -9.4530772E+1 1.1707092E+5 + #References = LogK/DGf: 95mir/kis; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Ca+2 + 1.000Cl- = CaCl+ + -llnl_gamma 4.1 + log_k -0.290 + delta_h 7.149 #kJ/mol #Internal calculation + -analytic 7.8430049E+2 1.2981026E-1 -4.3492375E+4 -2.8572394E+2 2.63E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ca+2 + 2.000Cl- = CaCl2 + -llnl_gamma 3.4 + log_k -0.640 + delta_h -5.857 #kJ/mol #Internal calculation + -analytic 1.56211E+3 2.5579437E-1 -8.5800777E+4 -5.6981616E+2 5.2211638E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Ca+2 = CaCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k -7.107 + delta_h 29.530 #kJ/mol #82plu/bus + -analytic 6.9542939E+2 1.1632931E-1 -3.6152348E+4 -2.5684303E+2 1.7402592E+6 + #References = LogK/DGf: 82plu/bus; DHf/DHr: 82plu/bus; S°: Internal calculation; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Ca+2 + 1.000CrO4-2 = CaCrO4 + -llnl_gamma 3.4 + log_k 2.770 + #References = LogK/DGf: 00per/pal; + #References = LogK/DGf: 00per/pal; V°: Default value; + +1.000Ca+2 + 1.000F- = CaF+ + -llnl_gamma 4.1 + log_k 0.719 + delta_h 5.541 #kJ/mol #97sve/sho + -analytic 8.5112291E+2 1.3865645E-1 -4.7741292E+4 -3.0905372E+2 2.9435917E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO3- + 1.000Ca+2 = CaH2AsO3+ + -llnl_gamma 4.1 + log_k 1.745 + #References = LogK/DGf: 07mar/acc; + #References = LogK/DGf: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Ca+2 = CaH2AsO4+ + -llnl_gamma 4.1 + log_k 1.398 + delta_h -3.075 #kJ/mol #Internal calculation + -analytic 8.1838467E+2 1.309461E-1 -4.5283605E+4 -2.9716863E+2 2.7715193E+6 + #References = LogK/DGf: 95mir/kis; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Ca+2 + 1.000H2PO4- = CaH2PO4+ + -llnl_gamma 4.1 + log_k 1.500 + delta_h 7.776 #kJ/mol #Internal calculation + -analytic 9.2198728E+2 1.44563E-1 -4.9725223E+4 -3.3475721E+2 2.8023976E+6 + #References = LogK/DGf: 68chu/mar; DHf/DHr: Internal calculation; S°: 68chu/mar; V°: Default value; + +1.000H2AsO4- + 1.000Ca+2 = CaHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.080 + delta_h 9.480 #kJ/mol #Internal calculation + -analytic 8.505557E+2 1.3673726E-1 -4.5213965E+4 -3.1174192E+2 2.4561126E+6 + #References = LogK/DGf: 95mir/kis; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Ca+2 + 1.000H2PO4- = CaHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.370 + delta_h 17.564 #kJ/mol #Internal calculation + -analytic 9.1783212E+2 1.44563E-1 -5.0236502E+4 -3.3475721E+2 2.8023976E+6 + #References = LogK/DGf: 68chu/mar; DHf/DHr: Internal calculation; S°: 68chu/mar; V°: Default value; + +1.000Ca+2 + 1.000H2O = CaOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -12.781 + delta_h 77.207 #kJ/mol #Internal calculation + -analytic 1.3129766E+2 2.1418381E-2 -1.0189734E+4 -4.8224772E+1 2.7032707E+5 + #References = LogK/DGf: 87gar/par; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ca+2 + 2.000H2PO4- = CaP2O7-2 + 1.000H2O + 2.000H+ + -llnl_gamma 4.7 + log_k -11.010 + #References = LogK/DGf: 76smi/mar; + #References = LogK/DGf: 76smi/mar; V°: Default value; + +1.000Ca+2 + 1.000H2PO4- = CaPO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -13.110 + delta_h 38.532 #kJ/mol #Internal calculation + -analytic 1.0277723E+3 1.6138722E-1 -5.7688437E+4 -3.7631665E+2 3.1698606E+6 + #References = LogK/DGf: 68chu/mar; DHf/DHr: Internal calculation; S°: 68chu/mar; V°: Default value; + +1.000Ca+2 + 1.000SO4-2 = CaSO4 + -llnl_gamma 3.4 + log_k 2.310 + delta_h 4.291 #kJ/mol #Internal calculation + -analytic 1.720334E+3 2.6573378E-1 -9.4254922E+4 -6.2356103E+2 5.4972745E+6 + #References = LogK/DGf: 53bell/geo; DHf/DHr: Internal calculation; S°: 97sve/sho; V°: Default value; + +2.000HCO3- + 1.000Cd+2 = Cd(CO3)2-2 + 2.000H+ + -llnl_gamma 4.7 + log_k -14.154 + #References = LogK/DGf: 91rai/fel; + #References = LogK/DGf: 91rai/fel; V°: Default value; + +1.000Cd+2 + 1.000H2PO4- = Cd(H2PO4)+ + -llnl_gamma 4.1 + log_k 1.800 + #References = LogK/DGf: 01aya/mad; + #References = LogK/DGf: 01aya/mad; V°: Default value; + +1.000Cd+2 + 2.000HS- = Cd(HS)2 + -llnl_gamma 3.4 + log_k 14.430 + #References = LogK/DGf: 99wan/tes; + #References = LogK/DGf: 99wan/tes; V°: Default value; + +1.000Cd+2 + 2.000SO4-2 = Cd(SO4)2-2 + -llnl_gamma 4.7 + log_k 3.440 + #References = LogK/DGf: 76smi/mar; + #References = LogK/DGf: 76smi/mar; V°: Default value; + +2.000Cd+2 + 1.000H2O = Cd2OH+3 + 1.000H+ + -llnl_gamma 8.2 + log_k -9.390 + delta_h 49.083 #kJ/mol #06bla/pia + -analytic 6.4452526E+2 9.783847E-2 -3.6589833E+4 -2.3480419E+2 1.8351506E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 06bla/pia; V°: Default value; + +4.000Cd+2 + 4.000H2O = Cd4(OH)4+4 + 4.000H+ + -llnl_gamma 11.6 + log_k -32.076 + delta_h 172.135 #kJ/mol #99yun/glu + -analytic 1.3419038E+3 1.9583393E-1 -7.9397739E+4 -4.8792886E+2 3.6696627E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 99yun/glu; S°: 99yun/glu; V°: Default value; + +1.000Cd+2 + 1.000Cl- = CdCl+ + -llnl_gamma 4.2 + log_k 1.970 + delta_h -5.521 #kJ/mol #Internal calculation + -analytic 8.0941004E+2 1.3169312E-1 -4.4807432E+4 -2.9412173E+2 2.7881921E+6 + #References = LogK/DGf: 76smi/mar; DHf/DHr: Internal calculation; S°: 97cro; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cd+2 + 2.000Cl- = CdCl2 + -llnl_gamma 3.4 + log_k 2.590 + delta_h -13.968 #kJ/mol #Internal calculation + -analytic 1.6082169E+3 2.6110353E-1 -8.8756923E+4 -5.8505444E+2 5.5021787E+6 + #References = LogK/DGf: 76smi/mar; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cd+2 + 3.000Cl- = CdCl3- + -llnl_gamma 3.6 + log_k 2.400 + delta_h -29.073 #kJ/mol #Internal calculation + -analytic 1.6305933E+3 2.6642709E-1 -9.142449E+4 -5.9316042E+2 5.9334096E+6 + #References = LogK/DGf: 76smi/mar; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cd+2 + 4.000Cl- = CdCl4-2 + -llnl_gamma 4.7 + log_k 1.470 + delta_h -44.766 #kJ/mol #Internal calculation + -analytic 1.6152923E+3 2.6481694E-1 -9.192457E+4 -5.8775952E+2 6.2146892E+6 + #References = LogK/DGf: 76smi/mar; DHf/DHr: Internal calculation; S°: 97cro; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Cd+2 = CdCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k -5.627 + delta_h 19.000 #kJ/mol #Internal calculation + -analytic 9.294725E+2 1.444084E-1 -5.1233705E+4 -3.3885674E+2 2.8590555E+6 + #References = LogK/DGf: 91rai/fel; DHf/DHr: Internal calculation; S°: 97sve/sho; V°: Default value; + +1.000Cd+2 + 1.000F- = CdF+ + -llnl_gamma 4.1 + log_k 1.106 + delta_h 3.153 #kJ/mol #97sve/sho + -analytic 8.6860724E+2 1.3907163E-1 -4.8793028E+4 -3.1489835E+2 3.0119326E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cd+2 + 2.000F- = CdF2 + -llnl_gamma 3.4 + log_k 1.476 + delta_h -8.083 #kJ/mol #97sve/sho + -analytic 1.7658928E+3 2.8400177E-1 -9.8001296E+4 -6.4190608E+2 6.0412892E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Cd+2 = CdHCO3+ + -llnl_gamma 4.1 + log_k 1.503 + #References = LogK/DGf: 92sti/par; + #References = LogK/DGf: 92sti/par; V°: Default value; + +1.000Cd+2 + 1.000H2PO4- = CdHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -2.380 + #References = LogK/DGf: 01aya/mad; + #References = LogK/DGf: 01aya/mad; V°: Default value; + +1.000Cd+2 + 1.000HS- = CdHS+ + -llnl_gamma 4.1 + log_k 7.380 + #References = LogK/DGf: 99wan/tes; + #References = LogK/DGf: 99wan/tes; V°: Default value; + +1.000Cd+2 + 1.000H2O = CdO + 2.000H+ + -llnl_gamma 3.4 + log_k -20.901 + delta_h 114.908 #kJ/mol #Internal calculation + -analytic 2.5360367E+2 4.0290623E-2 -1.7872087E+4 -9.3801559E+1 4.917393E+5 + #References = LogK/DGf: 91rai/fel; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cd+2 + 2.000H2O = CdO2-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -47.482 + delta_h 225.688 #kJ/mol #Internal calculation + -analytic -1.0196666E+3 -1.6933521E-1 4.4897737E+4 3.6868458E+2 -3.573682E+6 + #References = LogK/DGf: 91rai/fel; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cd+2 + 1.000H2O = CdOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -10.081 + delta_h 54.808 #kJ/mol #Internal calculation + -analytic 1.8391243E+2 2.7018987E-2 -1.2809154E+4 -6.6798446E+1 5.5125943E+5 + #References = LogK/DGf: 81bae/mes; DHf/DHr: Internal calculation; S°: 81bae/mes; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cd+2 + 2.000H2PO4- = CdP2O7-2 + 1.000H2O + 2.000H+ + -llnl_gamma 4.7 + log_k -9.110 + #References = LogK/DGf: 06bla/pia; + #References = LogK/DGf: 06bla/pia; V°: Default value; + +1.000Cd+2 + 1.000S2O3-2 = CdS2O3 + -llnl_gamma 3.4 + log_k 2.459 + delta_h 5.405 #kJ/mol #74nau/ryz + -analytic 1.651486E+3 2.5979388E-1 -9.0543035E+4 -5.9921486E+2 5.326193E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; V°: Default value; + +1.000Cd+2 + 1.000SO4-2 = CdSO4 + -llnl_gamma 3.4 + log_k 3.440 + delta_h 8.700 #kJ/mol #97smi/mar + -analytic 1.7076044E+3 2.670935E-1 -9.4180412E+4 -6.1854172E+2 5.5669977E+6 + #References = LogK/DGf: 76smi/mar; DHf/DHr: 97smi/mar; S°: Internal calculation; V°: Default value; + +1.000Br- + 1.000Ce+3 = CeBr+2 + -llnl_gamma 5.7 + log_k 0.380 + delta_h 3.059 #kJ/mol #95haa/sho + -analytic 8.2693258E+2 1.3442435E-1 -4.6674137E+4 -3.0023701E+2 2.9184796E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 1.000Cl- = CeCl+2 + -llnl_gamma 5.7 + log_k 0.321 + delta_h 14.848 #kJ/mol #95haa/sho + -analytic 8.3468541E+2 1.3664496E-1 -4.7387297E+4 -3.0267925E+2 2.915068E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 2.000Cl- = CeCl2+ + -llnl_gamma 4.1 + log_k 0.056 + delta_h 20.694 #kJ/mol #95haa/sho + -analytic 1.5937511E+3 2.5971223E-1 -8.8186986E+4 -5.7961464E+2 5.2332188E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 3.000Cl- = CeCl3 + -llnl_gamma 3.4 + log_k -0.356 + delta_h 15.775 #kJ/mol #95haa/sho + -analytic 2.2998571E+3 3.7318309E-1 -1.2390706E+5 -8.3884218E+2 7.0909287E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 4.000Cl- = CeCl4- + -llnl_gamma 3.6 + log_k -0.695 + delta_h -2.036 #kJ/mol #95haa/sho + -analytic 1.7735262E+3 2.997484E-1 -9.0032161E+4 -6.529228E+2 4.7996539E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 1.000ClO4- = CeClO4+2 + -llnl_gamma 5.7 + log_k 1.910 + delta_h -49.621 #kJ/mol #95haa/sho + -analytic 7.9639902E+2 1.2548148E-1 -4.4858429E+4 -2.8969599E+2 3.1458152E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Ce+3 = CeCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.912 + delta_h -2.239 #kJ/mol #95haa/sho + -analytic 8.9003653E+2 1.399476E-1 -4.667524E+4 -3.2597914E+2 2.5325726E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 1.000F- = CeF+2 + -llnl_gamma 5.7 + log_k 4.262 + delta_h 23.074 #kJ/mol #95haa/sho + -analytic 9.2556331E+2 1.4957752E-1 -5.2486449E+4 -3.3368444E+2 3.1844153E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 2.000F- = CeF2+ + -llnl_gamma 4.1 + log_k 7.351 + delta_h 14.795 #kJ/mol #95haa/sho + -analytic 1.7515304E+3 2.8132856E-1 -9.65276E+4 -6.3411408E+2 5.7577706E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 3.000F- = CeF3 + -llnl_gamma 3.4 + log_k 9.634 + delta_h -6.097 #kJ/mol #95haa/sho + -analytic 2.5476445E+3 4.0837409E-1 -1.3652006E+5 -9.2589648E+2 7.9287157E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 4.000F- = CeF4- + -llnl_gamma 3.6 + log_k 11.550 + delta_h -45.853 #kJ/mol #95haa/sho + -analytic 2.5036098E+3 3.9603946E-1 -1.3084927E+5 -9.1159356E+2 7.5035411E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 1.000H2PO4- = CeH2PO4+2 + -llnl_gamma 5.7 + log_k 1.256 + delta_h -5.935 #kJ/mol #95haa/sho + -analytic 8.6781969E+2 1.388024E-1 -4.9895174E+4 -3.1412105E+2 3.260084E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Ce+3 = CeHCO3+2 + -llnl_gamma 5.7 + log_k 1.936 + delta_h 8.888 #kJ/mol #95haa/sho + -analytic 8.8257465E+2 1.4152087E-1 -5.101329E+4 -3.1862313E+2 3.2604375E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 1.000IO3- = CeIO3+2 + -llnl_gamma 5.7 + log_k 1.900 + delta_h -21.162 #kJ/mol #95haa/sho + -analytic 8.2463602E+2 1.3171092E-1 -4.6619643E+4 -2.9919542E+2 3.0843268E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 1.000NO3- = CeNO3+2 + -llnl_gamma 5.7 + log_k 0.655 + delta_h -26.590 #kJ/mol #95haa/sho + -analytic 7.9612577E+2 1.2675841E-1 -4.5076687E+4 -2.8938182E+2 3.0206153E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 1.000H2O = CeO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -16.404 + delta_h 150.615 #kJ/mol #95haa/sho + -analytic 2.4849638E+2 4.0099364E-2 -1.723781E+4 -8.9431827E+1 2.0028476E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 2.000H2O = CeO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -38.745 + delta_h 288.714 #kJ/mol #95haa/sho + -analytic -1.4934194E+2 -2.7864032E-2 -1.2127248E+3 5.5875909E+1 -1.3591423E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 2.000H2O = CeO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -26.138 + delta_h 229.099 #kJ/mol #95haa/sho + -analytic 2.4791913E+2 3.571409E-2 -1.7519638E+4 -8.9366091E+1 -4.2787278E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 1.000H2O = CeOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -8.414 + delta_h 84.925 #kJ/mol #95haa/sho + -analytic 1.8955802E+2 2.9219906E-2 -1.3675377E+4 -6.7123216E+1 4.6893067E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ce+3 + 1.000SO4-2 = CeSO4+ + -llnl_gamma 4.1 + log_k 3.723 + delta_h 18.642 #kJ/mol #95haa/sho + -analytic 1.6476675E+3 2.6134533E-1 -8.9771705E+4 -5.9763179E+2 5.1586415E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 4.000F- + 5.000H+ = CF4 + 3.000H2O + -llnl_gamma 3.4 + log_k -26.875 + delta_h 243.525 #kJ/mol #01sch/sho + -analytic 3.7594031E+3 5.9885315E-1 -2.2411277E+5 -1.3586198E+3 1.3215605E+7 + #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho; + +1.000CH4 + 1.000Hg+2 = CH3Hg+ + 1.000H+ + -llnl_gamma 4.1 + log_k 3.000 + delta_h -12.867 #kJ/mol #Internal calculation + -analytic 8.6387411E+1 9.0151552E-3 -1.0803883E+3 -3.2219217E+1 -2.4243792E+5 + #References = LogK/DGf: 18bla/bur; DHf/DHr: Internal calculation; S°: 18bla/bur; V°: Default value; + +1.000CH4 + 1.000Cl- + 1.000Hg+2 = CH3HgCl + 1.000H+ + -llnl_gamma 3.4 + log_k 8.450 + delta_h -51.567 #kJ/mol #Internal calculation + -analytic 6.255863E+2 9.8694212E-2 -2.8238238E+4 -2.2975713E+2 1.4817267E+6 + #References = LogK/DGf: 18bla/bur; DHf/DHr: Internal calculation; S°: 03ald/gan; V°: Default value; + +1.000CH4 + 1.000H2O + 1.000Hg+2 = CH3HgOH + 2.000H+ + -llnl_gamma 3.4 + log_k -1.531 + delta_h -8.122 #kJ/mol #Internal calculation + -analytic 1.0815377E+2 8.9469616E-3 -2.4384525E+3 -4.0977444E+1 -2.469193E+5 + #References = LogK/DGf: 18bla/bur; DHf/DHr: Internal calculation; S°: 03ald/gan; V°: Default value; + +1.000CH4 + 1.000HS- + 1.000Hg+2 = CH3HgS- + 2.000H+ + -llnl_gamma 3.6 + log_k 7.000 + #References = LogK/DGf: 18bla/bur; + #References = LogK/DGf: 18bla/bur; V°: Default value; + +1.000CH4 + 1.000HS- + 1.000Hg+2 = CH3HgSH + 1.000H+ + -llnl_gamma 3.4 + log_k 17.500 + #References = LogK/DGf: 18bla/bur; + #References = LogK/DGf: 18bla/bur; V°: Default value; + +1.000Co+2 + 2.000HS- = Co(HS)2 + -llnl_gamma 3.4 + log_k 8.770 + #References = LogK/DGf: 74nau/ryz; + #References = LogK/DGf: 74nau/ryz; V°: Default value; + +1.000HCO3- + 1.000H+ = CO2 + 1.000H2O + -CO2_llnl_gamma + log_k 6.354 + delta_h -9.160 #kJ/mol #89cox/wag + -analytic 6.8216082E+2 1.1432034E-1 -3.8165149E+4 -2.4658624E+2 2.5136382E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +2.000Co+2 + 1.000H2O = Co2OH+3 + 1.000H+ + -llnl_gamma 8.2 + log_k -9.831 + delta_h 30.030 #kJ/mol #98ply/zha + -analytic 6.799409E+2 1.0606208E-1 -3.7703166E+4 -2.4942013E+2 1.9766835E+6 + #References = LogK/DGf: 98ply/zha; DHf/DHr: 98ply/zha; S°: Internal calculation; V°: Default value; + +1.000HCO3- = CO3-2 + 1.000H+ + -llnl_gamma 4.5 + log_k -10.327 + delta_h 14.700 #kJ/mol #89cox/wag + -analytic -7.7058011E+2 -1.2433467E-1 4.2038591E+4 2.7739354E+2 -2.6727243E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +4.000Co+2 + 4.000H2O = Co4(OH)4+4 + 4.000H+ + -llnl_gamma 11.6 + log_k -29.884 + delta_h 149.720 #kJ/mol #98ply/zha + -analytic 1.4185577E+3 2.1228114E-1 -8.2444082E+4 -5.1716074E+2 3.9527286E+6 + #References = LogK/DGf: 98ply/zha; DHf/DHr: 98ply/zha; S°: Internal calculation; V°: Default value; + +1.000H2AsO4- + 1.000Co+2 = CoAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -11.805 + delta_h 86.431 #kJ/mol #Internal calculation + -analytic 2.394832E+2 3.2348369E-2 -1.3569818E+4 -8.746078E+1 8.8584941E+4 + #References = LogK/DGf: 95mir/kis; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cl- + 1.000Co+2 = CoCl+ + -llnl_gamma 4.1 + log_k 0.570 + delta_h -2.167 #kJ/mol #Internal calculation + -analytic 8.0574427E+2 1.3135558E-1 -4.4524051E+4 -2.9329044E+2 2.7312086E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +2.000Cl- + 1.000Co+2 = CoCl2 + -llnl_gamma 3.4 + log_k 0.020 + delta_h 4.070 #kJ/mol #89pan/sus + -analytic 1.7082364E+3 2.5831757E-1 -9.2266157E+4 -6.199283E+2 5.1736511E+6 + #References = LogK/DGf: 89pan/sus; DHf/DHr: 89pan/sus; S°: Internal calculation; V°: Default value; + +3.000Cl- + 1.000Co+2 = CoCl3- + -llnl_gamma 3.6 + log_k -1.710 + delta_h 6.690 #kJ/mol #89pan/sus + -analytic 2.3905305E+3 3.6098046E-1 -1.2943638E+5 -8.6786525E+2 7.2662259E+6 + #References = LogK/DGf: 89pan/sus; DHf/DHr: 89pan/sus; S°: Internal calculation; V°: Default value; + +4.000Cl- + 1.000Co+2 = CoCl4-2 + -llnl_gamma 4.7 + log_k -2.090 + delta_h 22.570 #kJ/mol #89pan/sus + -analytic 3.1843876E+3 4.6364335E-1 -1.7210204E+5 -1.152894E+3 9.3588007E+6 + #References = LogK/DGf: 89pan/sus; DHf/DHr: 89pan/sus; S°: Internal calculation; V°: Default value; + +1.000HCO3- + 1.000Co+2 = CoCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k -6.097 + #References = LogK/DGf: 97smi/mar; + #References = LogK/DGf: 97smi/mar; V°: Default value; + +1.000Co+2 + 1.000F- = CoF+ + -llnl_gamma 4.1 + log_k 1.500 + delta_h -0.619 #kJ/mol #Internal calculation + -analytic 8.5095337E+2 1.378658E-1 -4.6822342E+4 -3.0933992E+2 2.8380397E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO4- + 1.000Co+2 = CoH2AsO4+ + -llnl_gamma 4.1 + log_k 0.068 + delta_h -5.168 #kJ/mol #Internal calculation + -analytic 8.1774351E+2 1.278571E-1 -4.5499278E+4 -2.9684761E+2 2.7858691E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Co+2 = CoHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.236 + delta_h 7.924 #kJ/mol #Internal calculation + -analytic 8.9531849E+2 1.4279267E-1 -4.7685424E+4 -3.2794927E+2 2.6044572E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000HCO3- + 1.000Co+2 = CoHCO3+ + -llnl_gamma 4.1 + log_k 1.893 + #References = LogK/DGf: 97smi/mar; + #References = LogK/DGf: 97smi/mar; V°: Default value; + +1.000Co+2 + 1.000H2PO4- = CoHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.150 + #References = LogK/DGf: 97smi/mar; + #References = LogK/DGf: 97smi/mar; V°: Default value; + +1.000Co+2 + 1.000HS- = CoHS+ + -llnl_gamma 4.1 + log_k 5.670 + #References = LogK/DGf: 74nau/ryz; + #References = LogK/DGf: 74nau/ryz; V°: Default value; + +1.000Co+2 + 1.000H2O = CoO + 2.000H+ + -llnl_gamma 3.4 + log_k -18.601 + delta_h 105.707 #kJ/mol #Internal calculation + -analytic 3.1328181E+2 5.0768623E-2 -2.1353247E+4 -1.1499319E+2 8.1273479E+5 + #References = LogK/DGf: 98ply/zha; DHf/DHr: Internal calculation; S°: 98ply/zha; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Co+2 + 2.000H2O = CoO2-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -46.422 + delta_h 214.485 #kJ/mol #Internal calculation + -analytic -9.6639832E+2 -1.5989582E-1 4.1017755E+4 3.4976688E+2 -3.1468584E+6 + #References = LogK/DGf: 98ply/zha; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Co+2 + 1.000H2O = CoOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -9.231 + delta_h 45.961 #kJ/mol #Internal calculation + -analytic 2.2297572E+2 3.3971906E-2 -1.5185488E+4 -8.0960562E+1 7.9368937E+5 + #References = LogK/DGf: 98ply/zha; DHf/DHr: Internal calculation; S°: 06bla/pia; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Co+2 + 1.000S2O3-2 = CoS2O3 + -llnl_gamma 3.4 + log_k 2.050 + #References = LogK/DGf: 51den/mon; + #References = LogK/DGf: 51den/mon; V°: Default value; + +1.000Co+2 + 1.000SO4-2 = CoSO4 + -llnl_gamma 3.4 + log_k 2.300 + delta_h 2.090 #kJ/mol #97smi/mar + -analytic 1.7249035E+3 2.712053E-1 -9.4889438E+4 -6.2584969E+2 5.6377642E+6 + #References = LogK/DGf: 97smi/mar; DHf/DHr: 97smi/mar; S°: Internal calculation; V°: Default value; + +1.000Cr+3 + 1.000H2PO4- + 3.000H2O = Cr(OH)3(H2PO4)- + 3.000H+ + -llnl_gamma 3.6 + log_k -4.391 + delta_h 49.800 #kJ/mol #98zie/jon + -analytic 1.321583E+3 1.9751002E-1 -7.2520713E+4 -4.7863243E+2 3.7973918E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98zie/jon; S°: 98zie/jon; V°: Default value; + +1.000Cr+3 + 1.000H2PO4- + 3.000H2O = Cr(OH)3(HPO4)-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -13.275 + delta_h 59.600 #kJ/mol #98zie/jon + -analytic 1.4294234E+3 2.1433424E-1 -7.938932E+4 -5.2019187E+2 4.1648548E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98zie/jon; S°: 98zie/jon; V°: Default value; + +1.000Cr+3 + 1.000H2PO4- + 3.000H2O = Cr(OH)3(PO4)-3 + 5.000H+ + -llnl_gamma 6.7 + log_k -24.581 + delta_h 116.120 #kJ/mol #98zie/jon + -analytic 1.5430251E+3 2.3115846E-1 -8.8698268E+4 -5.6175132E+2 4.5323178E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98zie/jon; S°: 98zie/jon; V°: Default value; + +1.000Cr+3 + 2.000H2PO4- + 4.000H2O = Cr(OH)4(HPO4)(H2PO4)-4 + 5.000H+ + -llnl_gamma 9.6 + log_k -22.913 + delta_h 53.950 #kJ/mol #98zie/jon + -analytic 2.3071296E+3 3.451039E-1 -1.2720376E+5 -8.4196735E+2 6.8538475E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98zie/jon; S°: 98zie/jon; V°: Default value; + +2.000Cl- + 1.000Cr+3 + 1.000H2O = Cr(OH)Cl2 + 1.000H+ + -llnl_gamma 3.4 + log_k -5.731 + delta_h 32.720 #kJ/mol #76del/hep + -analytic 1.7982728E+3 2.8881186E-1 -9.8928557E+4 -6.5549992E+2 5.661331E+6 + #References = LogK/DGf: 76del/hep; DHf/DHr: 76del/hep; S°: Internal calculation; V°: Default value; + +2.000Cr+3 + 2.000H2O = Cr2(OH)2+4 + 2.000H+ + -llnl_gamma 11.6 + log_k -5.000 + #References = LogK/DGf: 87rai/sas; + #References = LogK/DGf: 87rai/sas; V°: Default value; + +2.000CrO4-2 + 2.000H+ = Cr2O7-2 + 1.000H2O + -llnl_gamma 4.7 + log_k 14.751 + delta_h -3.753 #kJ/mol #Internal calculation + -analytic 1.5673025E+3 2.514521E-1 -8.6785648E+4 -5.6462916E+2 5.3955261E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; Cp: 97asho/sas; V°: 97asho/sas; + +3.000Cr+3 + 4.000H2O = Cr3(OH)4+5 + 4.000H+ + -llnl_gamma 15.9 + log_k -10.750 + #References = LogK/DGf: 87rai/sas; + #References = LogK/DGf: 87rai/sas; V°: Default value; + +1.000Br- + 1.000Cr+3 = CrBr+2 + -llnl_gamma 5.7 + log_k -0.657 + delta_h 22.708 #kJ/mol #76del/hep + -analytic 1.1396737E+3 1.8584069E-1 -6.2633207E+4 -4.147693E+2 3.6138545E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 76del/hep; S°: 76del/hep; V°: Default value; + +1.000Cl- + 1.000Cr+2 = CrCl+ + -llnl_gamma 4.1 + log_k 5.600 + delta_h -20.200 #kJ/mol #91all/bro + -analytic 9.6874977E+2 1.5500587E-1 -5.1412439E+4 -3.5220401E+2 3.0738695E+6 + #References = LogK/DGf: 91all/bro; DHf/DHr: 91all/bro; S°: Internal calculation; V°: Default value; + +1.000Cl- + 1.000Cr+3 = CrCl+2 + -llnl_gamma 5.7 + log_k 0.620 + delta_h 20.920 #kJ/mol #64sil/mar + -analytic 1.1354893E+3 1.8607048E-1 -6.2019908E+4 -4.1321779E+2 3.5690754E+6 + #References = LogK/DGf: 64sil/mar; DHf/DHr: 64sil/mar; S°: Internal calculation; V°: Default value; + +2.000Cl- + 1.000Cr+3 = CrCl2+ + -llnl_gamma 4.1 + log_k -0.710 + delta_h 20.920 #kJ/mol #64sil/mar + -analytic 1.7746314E+3 2.8873337E-1 -9.7134949E+4 -6.4633968E+2 5.6616502E+6 + #References = LogK/DGf: 64sil/mar; DHf/DHr: 64sil/mar; S°: Internal calculation; V°: Default value; + +1.000Cr+3 + 1.000H2PO4- = CrH2PO4+2 + -llnl_gamma 5.7 + log_k 2.549 + #References = LogK/DGf: 76bae/mes; + #References = LogK/DGf: 76bae/mes; V°: Default value; + +1.000Cr+3 + 1.000H2PO4- = CrHPO4+ + 1.000H+ + -llnl_gamma 4.1 + log_k 2.200 + #References = LogK/DGf: 71sil/mar; + #References = LogK/DGf: 71sil/mar; V°: Default value; + +1.000Cr+3 + 1.000H2O = CrO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -9.841 + delta_h 98.557 #kJ/mol #Internal calculation + -analytic 2.6719511E+2 4.3344511E-2 -1.6800539E+4 -9.6449621E+1 4.4876034E+5 + #References = LogK/DGf: 87rai/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cr+3 + 2.000H2O = CrO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -27.652 + delta_h 203.812 #kJ/mol #Internal calculation + -analytic -1.4181637E+2 -2.4795424E-2 -8.8480997E+2 5.371086E+1 -7.4486152E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cl- + 1.000CrO4-2 + 2.000H+ = CrO3Cl- + 1.000H2O + -llnl_gamma 3.6 + log_k 8.080 + delta_h 5.450 #kJ/mol #76del/hep + -analytic 2.079232E+3 3.3092138E-1 -1.1480449E+5 -7.5273593E+2 6.9190961E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 76del/hep; S°: 76del/hep; V°: Default value; + +1.000Cr+2 + 1.000H2O = CrOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -5.301 + delta_h 30.313 #kJ/mol #Internal calculation + -analytic 3.2728308E+2 5.2421472E-2 -1.8976264E+4 -1.1946254E+2 9.8097547E+5 + #References = LogK/DGf: 83mic/deb; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97sho/sas; + +1.000Cr+3 + 1.000H2O = CrOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -3.571 + delta_h 38.068 #kJ/mol #Internal calculation + -analytic 2.3314727E+2 3.6201743E-2 -1.5165555E+4 -8.3278255E+1 8.3740288E+5 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Br- + 1.000Cs+ = CsBr + -llnl_gamma 3.4 + log_k 0.022 + delta_h 7.047 #kJ/mol #97sve/sho + -analytic 6.4329231E+2 9.9916955E-2 -3.5069999E+4 -2.3350243E+2 1.9868872E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cl- + 1.000Cs+ = CsCl + -llnl_gamma 3.4 + log_k -0.126 + delta_h 9.828 #kJ/mol #97sve/sho + -analytic 5.3671191E+2 8.4468653E-2 -2.9379828E+4 -1.9485009E+2 1.6589284E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cs+ + 1.000I- = CsI + -llnl_gamma 3.4 + log_k 0.982 + delta_h -1.802 #kJ/mol #97sve/sho + -analytic 5.4186384E+2 8.5367942E-2 -2.9035394E+4 -1.9709354E+2 1.6664179E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cs+ + 1.000H2O = CsOH + 1.000H+ + -llnl_gamma 3.4 + log_k -15.678 + delta_h 73.808 #kJ/mol #97asho/sas + -analytic 3.1858552E+1 -1.5007639E-4 -4.3079828E+3 -1.2547063E+1 -1.7745211E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cu+ + 2.000HS- = Cu(HS)2- + -llnl_gamma 3.6 + log_k 16.880 + delta_h -86.990 #kJ/mol #01aki/zot + -analytic 1.0004589E+3 1.569816E-1 -4.9906901E+4 -3.6323139E+2 3.1822069E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Cu+2 + 4.000NH3 = Cu(NH3)4+2 + -llnl_gamma 5.7 + log_k 12.350 + delta_h -89.045 #kJ/mol #Internal calculation + -analytic 6.5057285E+2 7.6875021E-2 -3.4924021E+4 -2.3104824E+2 2.4629175E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value; + +1.000Cu+ + 2.000H2O = Cu(OH)2- + 2.000H+ + -llnl_gamma 3.6 + log_k -16.183 + delta_h -1.706 #kJ/mol #Internal calculation + -analytic -4.8525575E+2 -8.2823109E-2 2.7721816E+4 1.7070319E+2 -1.9206929E+6 + #References = LogK/DGf: 95bev/pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 01aki/zot; V°: 01aki/zot; + +2.000Cu+2 + 1.000H2O = Cu2(OH)+3 + 1.000H+ + -llnl_gamma 8.2 + log_k -6.401 + delta_h 24.661 #kJ/mol #Internal calculation + -analytic 6.4115019E+2 1.0512591E-1 -3.5425412E+4 -2.3517192E+2 1.9414761E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 97ply/wan; V°: Default value; + +2.000Cu+2 + 2.000H2O = Cu2(OH)2+2 + 2.000H+ + -llnl_gamma 5.7 + log_k -10.432 + delta_h 73.916 #kJ/mol #Internal calculation + -analytic 6.5455072E+2 1.052044E-1 -3.8383385E+4 -2.3821514E+2 1.9411569E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 97ply/wan; V°: Default value; + +2.000Cu+ + 3.000HS- = Cu2S(HS)2-2 + 1.000H+ + -llnl_gamma 4.7 + log_k 29.300 + delta_h -227.532 #kJ/mol #Internal calculation + -analytic 2.3103904E+3 3.4433386E-1 -1.1328616E+5 -8.4148785E+2 6.9707492E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value; + +3.000Cu+2 + 4.000H2O = Cu3(OH)4+2 + 4.000H+ + -llnl_gamma 5.7 + log_k -21.104 + delta_h 109.827 #kJ/mol #Internal calculation + -analytic 9.6115092E+2 1.578851E-1 -5.6844365E+4 -3.5217063E+2 2.9114161E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 97ply/wan; V°: Default value; + +1.000H2AsO4- + 1.000Cu+2 = CuAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -9.325 + delta_h 76.057 #kJ/mol #Internal calculation + -analytic 2.626073E+2 3.5516884E-2 -1.4171376E+4 -9.5619907E+1 1.4350145E+5 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cl- + 1.000Cu+2 = CuCl+ + -llnl_gamma 4.1 + log_k 0.830 + delta_h 6.359 #kJ/mol #Internal calculation + -analytic 8.3390521E+2 1.3507993E-1 -4.6804817E+4 -3.0257864E+2 2.8753437E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 00pui; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cl- + 1.000Cu+ = CuCl + -llnl_gamma 3.4 + log_k 3.601 + delta_h -11.542 #kJ/mol #Internal calculation + -analytic 6.9681754E+2 1.1145523E-1 -3.6152723E+4 -2.5390211E+2 2.051111E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +2.000Cl- + 1.000Cu+2 = CuCl2 + -llnl_gamma 3.4 + log_k 0.600 + delta_h 13.649 #kJ/mol #Internal calculation + -analytic 1.6510546E+3 2.6756367E-1 -9.2495163E+4 -5.9955609E+2 5.650422E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 00pui; Cp: 97sve/sho; V°: 97sve/sho; + +2.000Cl- + 1.000Cu+ = CuCl2- + -llnl_gamma 3.6 + log_k 4.813 + delta_h -1.390 #kJ/mol #Internal calculation + -analytic 9.3079385E+2 1.494387E-1 -4.9495748E+4 -3.3804517E+2 2.8396488E+6 + #References = LogK/DGf: 01aki/zot; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +3.000Cl- + 1.000Cu+2 = CuCl3- + -llnl_gamma 3.6 + log_k -1.280 + delta_h 21.876 #kJ/mol #Internal calculation + -analytic 1.6530252E+3 2.6875422E-1 -9.5507799E+4 -5.9904871E+2 6.0631898E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 97sve/sho; V°: 97sve/sho; + +3.000Cl- + 1.000Cu+ = CuCl3-2 + -llnl_gamma 4.7 + log_k 4.593 + delta_h -24.914 #kJ/mol #Internal calculation + -analytic 8.1933075E+2 1.3272212E-1 -4.2717224E+4 -2.9893016E+2 2.5466317E+6 + #References = LogK/DGf: 05liu/mcp; DHf/DHr: Internal calculation; S°: 05liu/mcp; Cp: 05liu/mcp; V°: 05liu/mcp; + +4.000Cl- + 1.000Cu+2 = CuCl4-2 + -llnl_gamma 4.7 + log_k -3.980 + delta_h 27.657 #kJ/mol #Internal calculation + -analytic 1.646818E+3 2.6794805E-1 -9.7852707E+4 -5.9597E+2 6.4182616E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Cu+2 = CuCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.560 + delta_h 14.258 #kJ/mol #Internal calculation + -analytic 9.9493512E+2 1.4805212E-1 -5.3947175E+4 -3.6147969E+2 2.9122183E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value; + +1.000Cu+2 + 1.000F- = CuF+ + -llnl_gamma 4.1 + log_k 1.580 + delta_h 12.707 #kJ/mol #Internal calculation + -analytic 9.0349106E+2 1.4391531E-1 -5.1152201E+4 -3.2670735E+2 3.1256667E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO3- + 1.000Cu+2 = CuH2AsO3+ + -llnl_gamma 4.1 + log_k 7.054 + delta_h -46.255 #kJ/mol #Internal calculation + -analytic 6.4048192E+2 9.7286724E-2 -3.1510789E+4 -2.3336288E+2 1.8396788E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Cu+2 = CuH2AsO4+ + -llnl_gamma 4.1 + log_k 1.760 + delta_h -10.919 #kJ/mol #Internal calculation + -analytic 8.3708326E+2 1.3054379E-1 -4.6267199E+4 -3.0355991E+2 2.8512706E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cu+ + 1.000H2PO4- = CuH2PO4 + -llnl_gamma 3.4 + log_k 0.870 + delta_h 0.072 #kJ/mol #Internal calculation + -analytic 7.5823266E+2 1.1422352E-1 -4.0572596E+4 -2.7506552E+2 2.2485098E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value; + +1.000Cu+2 + 1.000H2PO4- = CuH2PO4+ + -llnl_gamma 4.1 + log_k 1.140 + delta_h -5.145 #kJ/mol #Internal calculation + -analytic 8.9465245E+2 1.4956644E-1 -4.8398894E+4 -3.2681514E+2 2.9252836E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; V°: Default value; + +1.000H2AsO4- + 1.000Cu+2 = CuHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.241 + delta_h 4.151 #kJ/mol #Internal calculation + -analytic 9.0174376E+2 1.4276292E-1 -4.7805103E+4 -3.3001007E+2 2.6115411E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000HCO3- + 1.000Cu+2 = CuHCO3+ + -llnl_gamma 4.1 + log_k 1.840 + delta_h 8.599 #kJ/mol #Internal calculation + -analytic 8.9894018E+2 1.4805212E-1 -4.9182002E+4 -3.2696172E+2 2.9122183E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value; + +1.000Cu+2 + 1.000H2PO4- = CuHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.960 + delta_h 18.003 #kJ/mol #Internal calculation + -analytic 9.8806398E+2 1.4956644E-1 -5.38128E+4 -3.5928849E+2 2.9252836E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value; + +1.000Cu+ + 1.000HS- = CuHS + -llnl_gamma 3.4 + log_k 13.020 + delta_h -49.570 #kJ/mol #Internal calculation + -analytic 7.2535776E+2 1.1352028E-1 -3.5911324E+4 -2.6273887E+2 2.168426E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 01aki/zot; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Cu+2 + 1.000NO2- = CuNO2+ + -llnl_gamma 4.1 + log_k 1.960 + delta_h -5.953 #kJ/mol #Internal calculation + -analytic 9.1084088E+2 1.4749476E-1 -4.978949E+4 -3.3134417E+2 3.0248528E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value; + +1.000Cu+2 + 1.000NO3- = CuNO3+ + -llnl_gamma 4.1 + log_k 0.500 + delta_h -7.587 #kJ/mol #Internal calculation + -analytic 8.7787692E+2 1.4269939E-1 -4.7836804E+4 -3.2011231E+2 2.8996803E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; V°: Default value; + +1.000Cu+2 + 1.000H2O = CuO + 2.000H+ + -llnl_gamma 3.4 + log_k -16.201 + delta_h 85.087 #kJ/mol #Internal calculation + -analytic -8.7149135E+1 -1.3485807E-2 1.1918581E+3 3.0620115E+1 -4.2633991E+5 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cu+2 + 2.000H2O = CuO2-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -39.742 + delta_h 178.319 #kJ/mol #Internal calculation + -analytic -9.8990166E+2 -1.6461176E-1 4.5503226E+4 3.5779639E+2 -3.4422913E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 97ply/wan; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cu+2 + 1.000H2O = CuOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -7.951 + delta_h 50.497 #kJ/mol #Internal calculation + -analytic 2.0602498E+2 3.0281135E-2 -1.3784298E+4 -7.4298786E+1 6.2900562E+5 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 97ply/wan; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cu+ + 1.000H2O = CuOH + 1.000H+ + -llnl_gamma 3.4 + log_k -11.555 + delta_h 100.371 #kJ/mol #Internal calculation + -analytic -4.1481835E+2 -3.801405E-2 2.4684244E+4 1.4405042E+2 -2.190106E+6 + #References = LogK/DGf: 95bev/pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 01aki/zot; V°: 01aki/zot; + +1.000Cu+2 + 1.000SO4-2 = CuSO4 + -llnl_gamma 3.4 + log_k 2.350 + delta_h 7.300 #kJ/mol #07pow/bro + -analytic 1.7631488E+3 2.7073722E-1 -9.6741388E+4 -6.3863896E+2 5.6201604E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: 07pow/bro; S°: Internal calculation; V°: Default value; + +1.000Cl- + 1.000Dy+3 = DyCl+2 + -llnl_gamma 5.7 + log_k 0.248 + delta_h 13.769 #kJ/mol #95haa/sho + -analytic 8.3240482E+2 1.3607074E-1 -4.72526E+4 -3.0188268E+2 2.911125E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Dy+3 = DyCl2+ + -llnl_gamma 4.1 + log_k -0.018 + delta_h 17.245 #kJ/mol #95haa/sho + -analytic 1.6092072E+3 2.6228525E-1 -8.9639636E+4 -5.8502132E+2 5.4069277E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Dy+3 = DyCl3 + -llnl_gamma 3.4 + log_k -0.429 + delta_h 8.709 #kJ/mol #95haa/sho + -analytic 2.3531558E+3 3.829353E-1 -1.2811742E+5 -8.5790436E+2 7.5362961E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Dy+3 = DyCl4- + -llnl_gamma 3.6 + log_k -0.841 + delta_h -14.298 #kJ/mol #95haa/sho + -analytic 2.2301534E+3 3.6216901E-1 -1.1943024E+5 -8.1506523E+2 6.9711425E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Dy+3 = DyCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.316 + delta_h -7.263 #kJ/mol #95haa/sho + -analytic 7.3151175E+2 1.1889994E-1 -3.6613025E+4 -2.6980602E+2 1.8792518E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 1.000F- = DyF+2 + -llnl_gamma 5.7 + log_k 4.702 + delta_h 23.183 #kJ/mol #95haa/sho + -analytic 9.2537808E+2 1.4948246E-1 -5.2430454E+4 -3.3346772E+2 3.1781321E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 2.000F- = DyF2+ + -llnl_gamma 4.1 + log_k 8.231 + delta_h 12.519 #kJ/mol #95haa/sho + -analytic 1.7736739E+3 2.8506069E-1 -9.8272375E+4 -6.4162369E+2 5.9406617E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 3.000F- = DyF3 + -llnl_gamma 3.4 + log_k 10.880 + delta_h -12.087 #kJ/mol #95haa/sho + -analytic 2.6024499E+3 4.1812618E-1 -1.4078655E+5 -9.4495822E+2 8.374077E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 4.000F- = DyF4- + -llnl_gamma 3.6 + log_k 13.016 + delta_h -57.465 #kJ/mol #95haa/sho + -analytic 2.6223269E+3 4.1563229E-1 -1.3980488E+5 -9.5321842E+2 8.3873693E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 1.000H2PO4- = DyH2PO4+2 + -llnl_gamma 5.7 + log_k 0.963 + delta_h -7.629 #kJ/mol #95haa/sho + -analytic 8.6571276E+2 1.3816756E-1 -4.9784606E+4 -3.1346556E+2 3.2609892E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Dy+3 = DyHCO3+2 + -llnl_gamma 5.7 + log_k 1.716 + delta_h 7.024 #kJ/mol #95haa/sho + -analytic 8.7431568E+2 1.400267E-1 -5.0541461E+4 -3.1574276E+2 3.2404154E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 1.000NO3- = DyNO3+2 + -llnl_gamma 5.7 + log_k 0.141 + delta_h -30.398 #kJ/mol #95haa/sho + -analytic 7.9613206E+2 1.2634232E-1 -4.5042889E+4 -2.8965026E+2 3.0344417E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 1.000H2O = DyO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -16.111 + delta_h 145.698 #kJ/mol #95haa/sho + -analytic 2.2134729E+2 3.5633866E-2 -1.5304395E+4 -7.9858383E+1 7.5843612E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 2.000H2O = DyO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -33.468 + delta_h 253.849 #kJ/mol #95haa/sho + -analytic -1.5670382E+2 -2.9389413E-2 5.8222508E+2 5.8571782E+1 -1.3232983E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 2.000H2O = DyO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -24.818 + delta_h 217.576 #kJ/mol #95haa/sho + -analytic 2.6362394E+2 3.8631017E-2 -1.8018305E+4 -9.5260401E+1 -3.3875445E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 1.000H2O = DyOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.828 + delta_h 79.083 #kJ/mol #95haa/sho + -analytic 1.6882254E+2 2.5734929E-2 -1.198771E+4 -5.9863348E+1 3.5660503E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Dy+3 + 1.000SO4-2 = DySO4+ + -llnl_gamma 4.1 + log_k 3.723 + delta_h 19.765 #kJ/mol #95haa/sho + -analytic 1.6458326E+3 2.6071025E-1 -8.928871E+4 -5.9710723E+2 5.079193E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Cl- + 1.000Er+3 = ErCl+2 + -llnl_gamma 5.7 + log_k 0.321 + delta_h 12.603 #kJ/mol #95haa/sho + -analytic 8.2676712E+2 1.3504078E-1 -4.67563E+4 -2.9993639E+2 2.8700137E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Er+3 = ErCl2+ + -llnl_gamma 4.1 + log_k -0.018 + delta_h 15.374 #kJ/mol #95haa/sho + -analytic 1.5960588E+3 2.5983481E-1 -8.8470728E+4 -5.8051678E+2 5.3013509E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Er+3 = ErCl3 + -llnl_gamma 3.4 + log_k -0.429 + delta_h 5.091 #kJ/mol #95haa/sho + -analytic 2.3306175E+3 3.7922048E-1 -1.2590783E+5 -8.504052E+2 7.3299428E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Er+3 = ErCl4- + -llnl_gamma 3.6 + log_k -0.841 + delta_h -20.785 #kJ/mol #95haa/sho + -analytic 2.1932191E+3 3.5535427E-1 -1.1596956E+5 -8.0257333E+2 6.6554384E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Er+3 = ErCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.169 + delta_h -8.973 #kJ/mol #95haa/sho + -analytic 7.3934469E+2 1.1995466E-1 -3.6987359E+4 -2.7265916E+2 1.9072191E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 1.000F- = ErF+2 + -llnl_gamma 5.7 + log_k 4.775 + delta_h 24.137 #kJ/mol #95haa/sho + -analytic 9.2008982E+2 1.4857189E-1 -5.2017464E+4 -3.3155023E+2 3.133967E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 2.000F- = ErF2+ + -llnl_gamma 4.1 + log_k 8.377 + delta_h 13.054 #kJ/mol #95haa/sho + -analytic 1.7618166E+3 2.8294036E-1 -9.7221306E+4 -6.3744761E+2 5.8319659E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 3.000F- = ErF3 + -llnl_gamma 3.4 + log_k 11.026 + delta_h -12.424 #kJ/mol #95haa/sho + -analytic 2.5806326E+3 4.1441135E-1 -1.3874827E+5 -9.3745897E+2 8.1677234E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 4.000F- = ErF4- + -llnl_gamma 3.6 + log_k 13.236 + delta_h -60.342 #kJ/mol #95haa/sho + -analytic 2.6019304E+3 4.1141589E-1 -1.3733497E+5 -9.4648565E+2 8.1144297E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 1.000H2PO4- = ErH2PO4+2 + -llnl_gamma 5.7 + log_k 1.037 + delta_h -9.794 #kJ/mol #95haa/sho + -analytic 8.605117E+2 1.3715286E-1 -4.9285741E+4 -3.1171805E+2 3.2236187E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Er+3 = ErHCO3+2 + -llnl_gamma 5.7 + log_k 1.789 + delta_h 4.984 #kJ/mol #95haa/sho + -analytic 8.6599887E+2 1.3856721E-1 -4.9872667E+4 -3.1286569E+2 3.1926771E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 1.000NO3- = ErNO3+2 + -llnl_gamma 5.7 + log_k 0.141 + delta_h -33.891 #kJ/mol #95haa/sho + -analytic 7.9270518E+2 1.2553468E-1 -4.4610395E+4 -2.8862531E+2 3.0060762E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 1.000H2O = ErO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -15.964 + delta_h 143.738 #kJ/mol #95haa/sho + -analytic 2.2763044E+2 3.6632863E-2 -1.5948969E+4 -8.1967483E+1 1.5996727E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 2.000H2O = ErO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -32.588 + delta_h 246.957 #kJ/mol #95haa/sho + -analytic -1.5372142E+2 -2.8947515E-2 6.8194187E+1 5.7811757E+1 -1.2015005E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 2.000H2O = ErO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -24.305 + delta_h 213.151 #kJ/mol #95haa/sho + -analytic 2.8747002E+2 4.269491E-2 -1.9686474E+4 -1.0371082E+2 -1.6448388E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 1.000H2O = ErOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.755 + delta_h 77.916 #kJ/mol #95haa/sho + -analytic 1.7672529E+2 2.6971445E-2 -1.2734861E+4 -6.2551071E+1 4.418032E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Er+3 + 1.000SO4-2 = ErSO4+ + -llnl_gamma 4.1 + log_k 3.649 + delta_h 20.059 #kJ/mol #95haa/sho + -analytic 1.6363856E+3 2.5910227E-1 -8.883243E+4 -5.9363228E+2 5.0546786E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Cl- + 1.000Eu+2 = EuCl+ + -llnl_gamma 4.1 + log_k 0.321 + delta_h 8.611 #kJ/mol #95haa/sho + -analytic 8.7689106E+2 1.4309214E-1 -5.0463111E+4 -3.1771985E+2 3.2177901E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Cl- + 1.000Eu+3 = EuCl+2 + -llnl_gamma 5.7 + log_k 0.321 + delta_h 13.850 #kJ/mol #95haa/sho + -analytic 8.238151E+2 1.3443343E-1 -4.6518539E+4 -2.9884573E+2 2.8377358E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Eu+3 = EuCl2+ + -llnl_gamma 4.1 + log_k -0.018 + delta_h 18.617 #kJ/mol #95haa/sho + -analytic 1.5865848E+3 2.5819383E-1 -8.7692605E+4 -5.7710225E+2 5.2039588E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Eu+2 = EuCl2 + -llnl_gamma 3.4 + log_k 1.229 + delta_h 5.891 #kJ/mol #95haa/sho + -analytic 1.6456329E+3 2.6723309E-1 -9.4211704E+4 -5.9644348E+2 6.0241509E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Eu+3 = EuCl3 + -llnl_gamma 3.4 + log_k -0.429 + delta_h 11.329 #kJ/mol #95haa/sho + -analytic 2.3076256E+3 3.7460572E-1 -1.2432252E+5 -8.4187845E+2 7.1478641E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Eu+2 = EuCl3- + -llnl_gamma 3.6 + log_k 1.989 + delta_h -3.227 #kJ/mol #95haa/sho + -analytic 1.8618067E+3 3.0434429E-1 -1.0853988E+5 -6.7402E+2 7.227534E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Eu+3 = EuCl4- + -llnl_gamma 3.6 + log_k -0.841 + delta_h -9.682 #kJ/mol #95haa/sho + -analytic 2.1620221E+3 3.5015112E-1 -1.1348436E+5 -7.9130159E+2 6.3462481E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Eu+2 = EuCl4-2 + -llnl_gamma 4.7 + log_k 2.824 + delta_h -19.999 #kJ/mol #95haa/sho + -analytic 1.916995E+3 3.1639231E-1 -1.1392685E+5 -6.9342232E+2 7.9503781E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Eu+3 = EuCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.389 + delta_h -6.221 #kJ/mol #95haa/sho + -analytic 7.2456116E+2 1.1771798E-1 -3.6310087E+4 -2.6720946E+2 1.8604618E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+2 + 1.000F- = EuF+ + -llnl_gamma 4.1 + log_k -1.382 + delta_h 17.118 #kJ/mol #95haa/sho + -analytic 9.0224383E+2 1.4533312E-1 -5.267501E+4 -3.2649187E+2 3.3422662E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 1.000F- = EuF+2 + -llnl_gamma 5.7 + log_k 4.482 + delta_h 23.440 #kJ/mol #95haa/sho + -analytic 9.1671907E+2 1.4780499E-1 -5.1730846E+4 -3.3048004E+2 3.1070113E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 2.000F- = EuF2+ + -llnl_gamma 4.1 + log_k 7.791 + delta_h 14.031 #kJ/mol #95haa/sho + -analytic 1.7496003E+3 2.8072103E-1 -9.629607E+4 -6.3330131E+2 5.7367301E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+2 + 2.000F- = EuF2 + -llnl_gamma 3.4 + log_k -2.031 + delta_h 17.703 #kJ/mol #95haa/sho + -analytic 1.8014906E+3 2.9000867E-1 -1.0370843E+5 -6.5304643E+2 6.5578913E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 3.000F- = EuF3 + -llnl_gamma 3.4 + log_k 10.293 + delta_h -9.114 #kJ/mol #95haa/sho + -analytic 2.5563965E+3 4.0979671E-1 -1.3701018E+5 -9.2893272E+2 7.9856509E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+2 + 3.000F- = EuF3- + -llnl_gamma 3.6 + log_k -2.461 + delta_h 3.810 #kJ/mol #95haa/sho + -analytic 1.8653631E+3 3.0178367E-1 -1.1030823E+5 -6.7525371E+2 7.3822715E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 4.000F- = EuF4- + -llnl_gamma 3.6 + log_k 12.283 + delta_h -52.158 #kJ/mol #95haa/sho + -analytic 2.5367016E+3 4.0101664E-1 -1.3298926E+5 -9.2331586E+2 7.7116295E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+2 + 4.000F- = EuF4-2 + -llnl_gamma 4.7 + log_k -2.743 + delta_h -37.366 #kJ/mol #95haa/sho + -analytic 2.0277848E+3 3.2467665E-1 -1.2234194E+5 -7.3335734E+2 8.6805463E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 1.000H2PO4- = EuH2PO4+2 + -llnl_gamma 5.7 + log_k 1.037 + delta_h -6.925 #kJ/mol #95haa/sho + -analytic 8.5703543E+2 1.3656607E-1 -4.9058459E+4 -3.1037682E+2 3.185406E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Eu+3 = EuHCO3+2 + -llnl_gamma 5.7 + log_k 1.642 + delta_h 8.441 #kJ/mol #95haa/sho + -analytic 8.6818797E+2 1.3879631E-1 -4.9995692E+4 -3.1358177E+2 3.1731665E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 1.000NO3- = EuNO3+2 + -llnl_gamma 5.7 + log_k 0.874 + delta_h -32.212 #kJ/mol #95haa/sho + -analytic 7.8646976E+2 1.2464808E-1 -4.4100868E+4 -2.8615161E+2 2.9529873E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 1.000H2O = EuO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -16.331 + delta_h 148.075 #kJ/mol #95haa/sho + -analytic 2.2765249E+2 3.6505777E-2 -1.5847506E+4 -8.2011819E+1 1.0829636E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 2.000H2O = EuO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -34.494 + delta_h 261.329 #kJ/mol #95haa/sho + -analytic -1.5920807E+2 -2.9821979E-2 4.7543806E+2 5.9502961E+1 -1.353429E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 2.000H2O = EuO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -25.405 + delta_h 222.296 #kJ/mol #95haa/sho + -analytic 3.7116681E+2 5.628658E-2 -2.3756441E+4 -1.3463576E+2 -4.6802414E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 1.000H2O = EuOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.901 + delta_h 80.374 #kJ/mol #95haa/sho + -analytic 1.7258446E+2 2.6194621E-2 -1.2357342E+4 -6.1092439E+1 3.8405339E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Eu+3 + 1.000SO4-2 = EuSO4+ + -llnl_gamma 4.1 + log_k 3.723 + delta_h 20.264 #kJ/mol #95haa/sho + -analytic 1.6444036E+3 2.6037942E-1 -8.9254214E+4 -5.9652657E+2 5.076988E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000HCO3- + 1.000Fe+3 = Fe(CO3)2- + 2.000H+ + -llnl_gamma 3.6 + log_k -1.053 + #References = LogK/DGf: 04chi; + #References = LogK/DGf: 04chi; V°: Default value; + +2.000HCO3- + 1.000Fe+2 = Fe(CO3)2-2 + 2.000H+ + -llnl_gamma 4.7 + log_k -13.690 + delta_h -10.380 #kJ/mol #Internal calculation + -analytic 1.6792207E+3 2.4368936E-1 -8.998357E+4 -6.1370379E+2 4.8722193E+6 + #References = LogK/DGf: 17bbla; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +1.000Fe+2 + 2.000HS- = Fe(HS)2 + -llnl_gamma 3.4 + log_k 6.450 + delta_h -36.849 #kJ/mol #Internal calculation + -analytic 1.6097764E+3 2.5928073E-1 -8.6157617E+4 -5.8625727E+2 5.2445791E+6 + #References = LogK/DGf: 99dav/phi; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +1.000Fe+3 + 4.000H2O = Fe(OH)4- + 4.000H+ + -llnl_gamma 3.6 + log_k -21.604 + delta_h 144.982 #kJ/mol #Internal calculation + -analytic -3.5412445E+2 -3.3996622E-2 1.7227197E+4 1.2318536E+2 -1.7723537E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 99dia/sch; Cp: 99dia/sch; V°: 99dia/sch; + +2.000Fe+3 + 2.000H2O = Fe2(OH)2+4 + 2.000H+ + -llnl_gamma 11.6 + log_k -2.922 + delta_h 56.480 #kJ/mol #76bae/mes + -analytic 9.8561666E+2 1.5463064E-1 -5.3189669E+4 -3.5798472E+2 2.628317E+6 + #References = LogK/DGf: 07ste; DHf/DHr: 76bae/mes; S°: Internal calculation; V°: Default value; + +1.000H2AsO4- + 1.000Fe+3 = FeAsO4 + 2.000H+ + -llnl_gamma 3.4 + log_k -4.427 + delta_h 42.544 #kJ/mol #Internal calculation + -analytic 7.6691918E+2 1.2863321E-1 -3.6919146E+4 -2.8354416E+2 1.3992875E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Fe+2 = FeAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -10.980 + delta_h 85.100 #kJ/mol #Internal calculation + -analytic 2.4918198E+2 3.4099947E-2 -1.3982837E+4 -9.0834371E+1 1.1856173E+5 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cl- + 1.000Fe+2 = FeCl+ + -llnl_gamma 4.1 + log_k -0.160 + delta_h 21.550 #kJ/mol #17bbla + -analytic 8.1211306E+2 1.3182113E-1 -4.6120838E+4 -2.9423909E+2 2.7725831E+6 + #References = LogK/DGf: 04chi; DHf/DHr: 17bbla; S°: Internal calculation; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cl- + 1.000Fe+3 = FeCl+2 + -llnl_gamma 5.7 + log_k 1.520 + delta_h 22.480 #kJ/mol #17bbla + -analytic 8.1445764E+2 1.3244659E-1 -4.5719558E+4 -2.9480872E+2 2.7025839E+6 + #References = LogK/DGf: 00tag/dia; DHf/DHr: 17bbla; S°: Internal calculation; Cp: 97sve/sho; V°: 97sve/sho; + +2.000Cl- + 1.000Fe+3 = FeCl2+ + -llnl_gamma 4.1 + log_k 0.700 + delta_h 22.180 #kJ/mol #17bbla + -analytic 1.8008911E+3 2.8747526E-1 -9.8236714E+4 -6.5463437E+2 5.6390215E+6 + #References = LogK/DGf: 17bbla; DHf/DHr: 17bbla; S°: Internal calculation; V°: Default value; + +2.000Cl- + 1.000Fe+2 = FeCl2 + -llnl_gamma 3.4 + log_k -1.740 + delta_h 9.900 #kJ/mol #17bbla + -analytic 1.6056019E+3 2.6112437E-1 -8.8964588E+4 -5.8478635E+2 5.3521165E+6 + #References = LogK/DGf: 17bbla; DHf/DHr: 17bbla; S°: Internal calculation; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Fe+3 = FeCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -0.607 + delta_h -49.765 #kJ/mol #Internal calculation + -analytic 1.1016241E+3 1.7767788E-1 -5.6871574E+4 -4.0520415E+2 3.3951924E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; V°: Default value; + +1.000HCO3- + 1.000Fe+2 = FeCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k -5.140 + delta_h 14.400 #kJ/mol #17bbla + -analytic 9.679726E+2 1.4816095E-1 -5.293247E+4 -3.5269522E+2 2.9308987E+6 + #References = LogK/DGf: 17bbla; DHf/DHr: 17bbla; S°: Internal calculation; V°: Default value; + +1.000HCO3- + 1.000Fe+2 + 1.000H2O = FeCO3OH- + 2.000H+ + -llnl_gamma 3.6 + log_k -14.358 + #References = LogK/DGf: 04chi; + #References = LogK/DGf: 04chi; V°: Default value; + +1.000CrO4-2 + 1.000Fe+3 = FeCrO4+ + -llnl_gamma 4.1 + log_k 7.800 + delta_h 19.100 #kJ/mol #96bbar/pal + -analytic 1.8409988E+3 2.9366224E-1 -1.0087706E+5 -6.6638423E+2 5.9126109E+6 + #References = LogK/DGf: 96bbar/pal; DHf/DHr: 96bbar/pal; S°: Internal calculation; V°: Default value; + +1.000F- + 1.000Fe+2 = FeF+ + -llnl_gamma 4.1 + log_k 1.430 + delta_h 0.150 #kJ/mol #Internal calculation + -analytic 8.7587621E+2 1.4031911E-1 -4.8713189E+4 -3.178321E+2 2.9830234E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; Cp: 97sve/sho; V°: 97sve/sho; + +1.000F- + 1.000Fe+3 = FeF+2 + -llnl_gamma 5.7 + log_k 6.000 + delta_h 20.832 #kJ/mol #Internal calculation + -analytic 9.0321706E+2 1.4595301E-1 -5.0109539E+4 -3.2568539E+2 2.9532654E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO3- + 1.000Fe+3 = FeH2AsO3+2 + -llnl_gamma 5.7 + log_k 7.485 + delta_h -47.156 #kJ/mol #Internal calculation + -analytic 6.861598E+2 1.010876E-1 -3.5091E+4 -2.4860876E+2 2.1377338E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Fe+2 = FeH2AsO4+ + -llnl_gamma 4.1 + log_k 2.966 + delta_h -20.323 #kJ/mol #Internal calculation + -analytic 8.173727E+2 1.278786E-1 -4.4686163E+4 -2.9663667E+2 2.7869956E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Fe+3 = FeH2AsO4+2 + -llnl_gamma 5.7 + log_k 4.433 + delta_h -26.990 #kJ/mol #Internal calculation + -analytic 8.8043002E+2 1.3378917E-1 -4.8973152E+4 -3.1805275E+2 3.1442912E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Fe+2 + 1.000H2PO4- = FeH2PO4+ + -llnl_gamma 4.1 + log_k 2.693 + #References = LogK/DGf: 72bnri, 76smi/mar; + #References = LogK/DGf: 72bnri, 76smi/mar; V°: Default value; + +1.000Fe+3 + 1.000H2PO4- = FeH2PO4+2 + -llnl_gamma 5.7 + log_k 5.423 + #References = LogK/DGf: 72cnri; + #References = LogK/DGf: 72cnri; V°: Default value; + +1.000H2AsO4- + 1.000Fe+2 = FeHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.435 + delta_h 3.862 #kJ/mol #Internal calculation + -analytic 8.9223042E+2 1.421203E-1 -4.734188E+4 -3.2673886E+2 2.5993229E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Fe+3 = FeHAsO4+ + 1.000H+ + -llnl_gamma 4.1 + log_k 3.142 + delta_h -13.135 #kJ/mol #Internal calculation + -analytic 7.6208406E+2 1.2019338E-1 -3.7827005E+4 -2.7878925E+2 1.9503984E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000HCO3- + 1.000Fe+2 = FeHCO3+ + -llnl_gamma 4.1 + log_k 1.440 + delta_h 3.626 #kJ/mol #Internal calculation + -analytic 9.521787E+2 1.4816095E-1 -5.1457764E+4 -3.4565212E+2 2.9308987E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; V°: Default value; + +1.000Fe+3 + 1.000H2PO4- = FeHPO4+ + 1.000H+ + -llnl_gamma 4.1 + log_k 3.674 + delta_h -29.668 #kJ/mol #Internal calculation + -analytic 1.1187415E+3 1.7919221E-1 -5.8323333E+4 -4.0866572E+2 3.4082578E+6 + #References = LogK/DGf: 65lah; DHf/DHr: Internal calculation; S°: 65lah; V°: Default value; + +1.000Fe+2 + 1.000H2PO4- = FeHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.608 + #References = LogK/DGf: 72bnri; + #References = LogK/DGf: 72bnri; V°: Default value; + +1.000Fe+2 + 1.000SO4-2 + 1.000H+ = FeHSO4+ + -llnl_gamma 4.1 + log_k 1.740 + delta_h 9.900 #kJ/mol #17bbla + -analytic 1.6672872E+3 2.7084605E-1 -9.272565E+4 -6.0568591E+2 5.6388409E+6 + #References = LogK/DGf: 17bbla; DHf/DHr: 17bbla; S°: Internal calculation; V°: Default value; + +1.000Fe+3 + 1.000SO4-2 + 1.000H+ = FeHSO4+2 + -llnl_gamma 5.7 + log_k 2.480 + delta_h 75.275 #kJ/mol #Internal calculation + -analytic 1.921485E+3 3.0036299E-1 -1.0795589E+5 -6.9313976E+2 6.1031346E+6 + #References = LogK/DGf: 08bla; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +1.000Fe+2 + 1.000H2O = FeO + 2.000H+ + -llnl_gamma 3.4 + log_k -20.601 + delta_h 119.662 #kJ/mol #76bae/mes + -analytic 2.9801735E+2 4.8033373E-2 -2.1047608E+4 -1.0934625E+2 7.3112082E+5 + #References = LogK/DGf: 04chi; DHf/DHr: 76bae/mes; S°: Internal calculation; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Fe+3 + 1.000H2O = FeO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -5.483 + delta_h 79.606 #kJ/mol #97asho/sas + -analytic 2.4453735E+2 3.9811555E-2 -1.3316723E+4 -8.8609916E+1 1.8080609E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Fe+2 + 1.000H2O = FeOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -9.501 + delta_h 55.228 #kJ/mol #76bae/mes + -analytic 2.0044169E+2 3.0052015E-2 -1.394772E+4 -7.2506144E+1 6.480235E+5 + #References = LogK/DGf: 76bae/mes; DHf/DHr: 76bae/mes; S°: Internal calculation; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Fe+3 + 1.000H2O = FeOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -2.191 + delta_h 35.903 #kJ/mol #Internal calculation + -analytic 1.8256378E+2 2.847781E-2 -1.0694132E+4 -6.5541931E+1 4.2687247E+5 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Fe+2 + 1.000H2PO4- = FePO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -11.626 + #References = LogK/DGf: 79mat/spo; + #References = LogK/DGf: 79mat/spo; V°: Default value; + +1.000Fe+3 + 1.000SO4-2 = FeSO4+ + -llnl_gamma 4.1 + log_k 4.250 + delta_h 26.000 #kJ/mol #17bbla + -analytic 1.9864651E+3 3.0036299E-1 -1.0858023E+5 -7.1783875E+2 6.1031346E+6 + #References = LogK/DGf: 17bbla; DHf/DHr: 17bbla; S°: Internal calculation; V°: Default value; + +1.000Fe+2 + 1.000SO4-2 = FeSO4 + -llnl_gamma 3.4 + log_k 2.440 + delta_h 8.400 #kJ/mol #17bbla + -analytic 1.7511642E+3 2.7084605E-1 -9.6361704E+4 -6.3437191E+2 5.6388409E+6 + #References = LogK/DGf: 17bbla; DHf/DHr: 17bbla; S°: Internal calculation; V°: Default value; + +1.000Ga+3 + 2.000H2O = Ga(OH)2+ + 2.000H+ + -llnl_gamma 4.5 + log_k -7.270 + delta_h 74.711 #kJ/mol #Internal calculation + -analytic -9.322444E+2 -1.7256427E-1 4.3134662E+4 3.4785755E+2 -2.5780056E+6 + #References = LogK/DGf: 97ben/dia; DHf/DHr: Internal calculation; S°: 97ben/dia; Cp: 97ben/dia; V°: 97ben/dia; + +1.000Ga+3 + 3.000H2O = Ga(OH)3 + 3.000H+ + -llnl_gamma 3.0 + log_k -11.924 + delta_h 104.965 #kJ/mol #Internal calculation + -analytic -9.2015042E+2 -1.7507184E-1 4.0677481E+4 3.445661E+2 -2.5437331E+6 + #References = LogK/DGf: 97ben/dia; DHf/DHr: Internal calculation; S°: 97ben/dia; Cp: 97ben/dia; V°: 97ben/dia; + +1.000Ga+3 + 4.000H2O = Ga(OH)4- + 4.000H+ + -llnl_gamma 4.5 + log_k -15.633 + delta_h 106.332 #kJ/mol #99dia/sch + -analytic -1.342829E+3 -2.4411019E-1 6.3111904E+4 4.97759E+2 -3.8555639E+6 + #References = LogK/DGf: 99dia/sch; DHf/DHr: Internal calculation; S°: 99dia/sch; Cp: 99dia/sch; V°: 99dia/sch; + +1.000Ga+3 + 1.000H2O = GaOH+2 + 1.000H+ + -llnl_gamma 4.5 + log_k -2.836 + delta_h 93.041 #kJ/mol #Internal calculation + -analytic 2.0217371E+2 1.66864E-2 -1.72604E+4 -6.5163316E+1 8.1329418E+5 + #References = LogK/DGf: 97ben/dia; DHf/DHr: Internal calculation; S°: 97ben/dia; Cp: 97ben/dia; V°: 97ben/dia; + +1.000Cl- + 1.000Gd+3 = GdCl+2 + -llnl_gamma 5.7 + log_k -0.053 + delta_h 14.848 #kJ/mol #95haa/sho + -analytic 8.2939993E+2 1.3564543E-1 -4.693983E+4 -3.0089682E+2 2.8526372E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Gd+3 = GdCl2+ + -llnl_gamma 4.1 + log_k -0.392 + delta_h 20.988 #kJ/mol #95haa/sho + -analytic 1.5972152E+3 2.602796E-1 -8.8497171E+4 -5.8088986E+2 5.2434214E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Gd+3 = GdCl3 + -llnl_gamma 3.4 + log_k -0.804 + delta_h 15.944 #kJ/mol #95haa/sho + -analytic 2.3148468E+3 3.7577571E-1 -1.252276E+5 -8.4411193E+2 7.2027801E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Gd+3 = GdCl4- + -llnl_gamma 3.6 + log_k -1.216 + delta_h -1.574 #kJ/mol #95haa/sho + -analytic 2.1880502E+3 3.5487598E-1 -1.1553806E+5 -8.0028406E+2 6.4621111E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Gd+3 = GdCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.837 + delta_h -4.804 #kJ/mol #95haa/sho + -analytic 7.1898344E+2 1.1724319E-1 -3.6101843E+4 -2.65239E+2 1.8335482E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000Gd+3 = GdF+2 + -llnl_gamma 5.7 + log_k 4.254 + delta_h 21.107 #kJ/mol #95haa/sho + -analytic 9.2090464E+2 1.4871256E-1 -5.1959824E+4 -3.3213443E+2 3.1227998E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000Gd+3 = GdF2+ + -llnl_gamma 4.1 + log_k 7.636 + delta_h 11.154 #kJ/mol #95haa/sho + -analytic 1.7544539E+3 2.8176381E-1 -9.6609943E+4 -6.351642E+2 5.7672383E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000Gd+3 = GdF3 + -llnl_gamma 3.4 + log_k 10.212 + delta_h -11.536 #kJ/mol #95haa/sho + -analytic 2.5626765E+3 4.1096658E-1 -1.3754757E+5 -9.3116571E+2 8.0405607E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000Gd+3 = GdF4- + -llnl_gamma 3.6 + log_k 12.275 + delta_h -52.254 #kJ/mol #95haa/sho + -analytic 2.5335377E+3 4.0124876E-1 -1.3314097E+5 -9.2202279E+2 7.7468286E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Gd+3 + 1.000H2PO4- = GdH2PO4+2 + -llnl_gamma 5.7 + log_k 0.662 + delta_h -4.679 #kJ/mol #95haa/sho + -analytic 8.6261287E+2 1.3781172E-1 -4.9518141E+4 -3.1236628E+2 3.1979618E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Gd+3 = GdHCO3+2 + -llnl_gamma 5.7 + log_k 1.341 + delta_h 10.143 #kJ/mol #95haa/sho + -analytic 8.7789277E+2 1.4065577E-1 -5.0654894E+4 -3.1707264E+2 3.1988156E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Gd+3 + 1.000NO3- = GdNO3+2 + -llnl_gamma 5.7 + log_k 0.060 + delta_h -25.460 #kJ/mol #95haa/sho + -analytic 7.9142958E+2 1.2589444E-1 -4.4712191E+4 -2.8783408E+2 2.9590175E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Gd+3 + 1.000H2O = GdO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -16.705 + delta_h 150.071 #kJ/mol #95haa/sho + -analytic 2.2786336E+2 3.6738867E-2 -1.5618443E+4 -8.2275166E+1 3.9714967E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Gd+3 + 2.000H2O = GdO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -34.795 + delta_h 263.904 #kJ/mol #95haa/sho + -analytic -1.8390206E+2 -3.3109244E-2 2.4553508E+3 6.8032643E+1 -1.5644536E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Gd+3 + 2.000H2O = GdO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -25.633 + delta_h 223.954 #kJ/mol #95haa/sho + -analytic 2.2889116E+2 3.2627784E-2 -1.5762248E+4 -8.2787565E+1 -5.8069709E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Gd+3 + 1.000H2O = GdOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -8.276 + delta_h 81.996 #kJ/mol #95haa/sho + -analytic 1.6984519E+2 2.6018714E-2 -1.1975007E+4 -6.0299596E+1 3.1054152E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Gd+3 + 1.000SO4-2 = GdSO4+ + -llnl_gamma 4.1 + log_k 3.348 + delta_h 19.640 #kJ/mol #95haa/sho + -analytic 1.6474744E+3 2.6115913E-1 -8.9441961E+4 -5.9776996E+2 5.0795308E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ge(OH)4 = GeO(OH)3- + 1.000H+ + -llnl_gamma 4.5 + log_k -9.309 + delta_h 27.364 #kJ/mol #98pok/sch + -analytic -2.3900584E+2 -5.2430474E-2 9.7373089E+3 8.88644E+1 -6.4175606E+5 + #References = LogK/DGf: 98pok/sch; DHf/DHr: Internal calculation; S°: 98pok/sch; Cp: 98pok/sch; V°: 98pok/sch; + +3.000H2AsO3- + 6.000HS- + 8.000H+ = H2As3S6- + 9.000H2O + -llnl_gamma 3.6 + log_k 100.896 + delta_h -503.405 #kJ/mol #Internal calculation + -analytic 4.9991939E+3 8.103392E-1 -2.476806E+5 -1.8164716E+3 1.6495466E+7 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +1.000CrO4-2 + 2.000H+ = H2CrO4 + -llnl_gamma 3.4 + log_k 6.320 + delta_h 39.595 #kJ/mol #Internal calculation + -analytic 1.3545703E+3 2.1151276E-1 -7.6293524E+4 -4.8721485E+2 4.4587391E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; V°: Default value; + +0.666666666666667N2 + 0.666666666666667NO2- + 0.666666666666667H2O + 0.666666666666667H+ = H2N2O2 + -llnl_gamma 3.4 + log_k -35.640 + delta_h 210.897 #kJ/mol #97asho/sas + -analytic 5.5135053E+2 8.3220208E-2 -4.1015812E+4 -1.9948206E+2 1.7219364E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000H2PO4- = H2P2O7-2 + 1.000H2O + -llnl_gamma 4.7 + log_k -1.759 + delta_h 24.397 #kJ/mol #Internal calculation + -analytic 9.4821779E+1 1.5740091E-2 -8.6638259E+3 -3.2312144E+1 6.879313E+5 + #References = LogK/DGf: 92gre/fug; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000F- + 1.000H2PO4- + 2.000H+ = H2PO3F + 1.000H2O + -llnl_gamma 3.4 + log_k 3.725 + #References = LogK/DGf: 82wag/eva; + #References = LogK/DGf: 82wag/eva; V°: Default value; + +1.000HS- + 1.000H+ = H2S + -llnl_gamma 3.4 + log_k 6.989 + delta_h -22.300 #kJ/mol #89cox/wag + -analytic 7.4840235E+2 1.1981739E-1 -4.1346833E+4 -2.7032197E+2 2.7054412E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89bsho/hel, 01sch/sho; V°: 89bsho/hel, 01sch/sho; + +1.000S2O3-2 + 2.000H+ = H2S2O3 + -llnl_gamma 3.4 + log_k 2.320 + delta_h 22.916 #kJ/mol #Internal calculation + -analytic 1.4978457E+3 2.3814241E-1 -8.4048537E+4 -5.4206379E+2 5.0379338E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000S2O4-2 + 2.000H+ = H2S2O4 + -llnl_gamma 3.4 + log_k 2.800 + delta_h 20.193 #kJ/mol #Internal calculation + -analytic 1.5238086E+3 2.4187759E-1 -8.5503757E+4 -5.5133352E+2 5.1465289E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +4.000HS- + 2.000Sb(OH)3 + 4.000H+ = H2Sb2S4 + 6.000H2O + -llnl_gamma 3.4 + log_k 58.089 + delta_h -307.718 #kJ/mol #Internal calculation + -analytic 2.5377019E+3 4.1753376E-1 -1.2186629E+5 -9.2465532E+2 8.2351176E+6 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +1.000SeO3-2 + 2.000H+ = H2SeO3 + -llnl_gamma 3.4 + log_k 9.859 + delta_h 1.856 #kJ/mol #97asho/sas + -analytic 1.5653221E+3 2.4888692E-1 -8.6809664E+4 -5.6508325E+2 5.3117245E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H4SiO4 = H2SiO4-2 + 2.000H+ + -llnl_gamma 4.7 + log_k -23.270 + delta_h 75.000 #kJ/mol #92gre/fug + -analytic 5.0628236E+2 4.2835675E-2 -3.4394739E+4 -1.8000322E+2 1.639456E+6 + #References = LogK/DGf: 01fel/cho; DHf/DHr: 92gre/fug; S°: Internal calculation; V°: Default value; + +1.000SO3-2 + 2.000H+ = H2SO3 + -llnl_gamma 3.4 + log_k 9.030 + delta_h 21.452 #kJ/mol #Internal calculation + -analytic 1.2947587E+3 2.1816277E-1 -7.3029473E+4 -4.6771565E+2 4.5780174E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; V°: Default value; + +1.000VO2+ + 2.000H2O = H2VO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -7.087 + delta_h 47.506 #kJ/mol #97asho/sas + -analytic -1.6588352E+2 -3.4517213E-2 4.0275461E+3 6.3757317E+1 -1.9414525E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +3.000H2AsO3- + 6.000HS- + 9.000H+ = H3As3S6 + 9.000H2O + -llnl_gamma 3.4 + log_k 104.476 + delta_h -520.971 #kJ/mol #Internal calculation + -analytic 5.0101536E+3 8.125097E-1 -2.467788E+5 -1.820706E+3 1.6444457E+7 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +1.000H2AsO4- + 1.000H+ = H3AsO4 + -llnl_gamma 3.4 + log_k 2.302 + delta_h 11.056 #kJ/mol #Internal calculation + -analytic 1.6315798E+2 4.072998E-2 -7.3546098E+3 -6.1578275E+1 3.590386E+5 + #References = LogK/DGf: 08per/pok; DHf/DHr: Internal calculation; S°: 08per/pok; Cp: 08per/pok; V°: 08per/pok; + +2.000H2PO4- + 1.000H+ = H3P2O7- + 1.000H2O + -llnl_gamma 3.6 + log_k 0.491 + delta_h 26.523 #kJ/mol #Internal calculation + -analytic 8.0953847E+2 1.2990245E-1 -4.7077964E+4 -2.9196531E+2 2.8953565E+6 + #References = LogK/DGf: 92gre/fug; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2PO2- + 1.000H+ = H3PO2 + -llnl_gamma 3.4 + log_k 1.969 + delta_h 4.727 #kJ/mol #97asho/sas + -analytic 6.8841114E+2 1.0842457E-1 -3.7570856E+4 -2.4947114E+2 2.1818456E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2PO3- + 1.000H+ = H3PO3 + -llnl_gamma 3.4 + log_k 1.777 + delta_h 4.700 #kJ/mol #97asho/sas + -analytic 7.1612262E+2 1.1249217E-1 -3.9032373E+4 -2.5960307E+2 2.2579858E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2PO4- + 1.000H+ = H3PO4 + -llnl_gamma 3.4 + log_k 2.140 + delta_h 8.480 #kJ/mol #92gre/fug + -analytic 7.1025502E+2 1.1203519E-1 -3.9337065E+4 -2.5690201E+2 2.3206641E+6 + #References = LogK/DGf: 92gre/fug; DHf/DHr: 92gre/fug; S°: Internal calculation; Cp: 89bsho/hel; V°: 89bsho/hel; + +1.000VO2+ + 2.000H2O = H3VO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.268 + delta_h 35.811 #kJ/mol #97asho/sas + -analytic 3.4737348E+2 4.8356993E-2 -2.0930147E+4 -1.24101E+2 1.0863345E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000H2PO4- + 2.000H+ = H4P2O7 + 1.000H2O + -llnl_gamma 3.4 + log_k 1.491 + delta_h 39.160 #kJ/mol #92gre/fug + -analytic 1.5915746E+3 2.5209768E-1 -9.0201163E+4 -5.7514933E+2 5.3743838E+6 + #References = LogK/DGf: 92gre/fug; DHf/DHr: 92gre/fug; S°: Internal calculation; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Al+3 + 2.000H2O = HAlO2 + 3.000H+ + -llnl_gamma 3.4 + log_k -16.422 + delta_h 144.672 #kJ/mol #Internal calculation + -analytic 3.4561264E+2 6.0310894E-2 -2.5787154E+4 -1.2375721E+2 1.129243E+6 + #References = LogK/DGf: 95pok/hel; DHf/DHr: Internal calculation; S°: 95pok/hel; Cp: 95pok/hel; V°: 95pok/hel; + +3.000H2AsO3- + 6.000HS- + 7.000H+ = HAs3S6-2 + 9.000H2O + -llnl_gamma 4.7 + log_k 92.989 + delta_h -475.787 #kJ/mol #Internal calculation + -analytic 4.0596965E+3 6.6336637E-1 -1.9822099E+5 -1.4758773E+3 1.3539198E+7 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +1.000H2AsO4- = HAsO4-2 + 1.000H+ + -llnl_gamma 4.7 + log_k -6.960 + delta_h 4.300 #kJ/mol #Internal calculation + -analytic -7.5496385E+2 -1.2127676E-1 4.1238614E+4 2.724917E+2 -2.5259453E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Be+2 + 2.000H2O = HBeO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -23.242 + delta_h 89.448 #kJ/mol #97asho/sas + -analytic -1.2687707E+2 -2.7577326E-2 -1.2642123E+3 4.6771863E+1 3.2277325E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Br- + 1.000H+ = HBr + -llnl_gamma 3.4 + log_k -8.600 + delta_h 73.414 #kJ/mol #18las/bla + -analytic -2.5897713E+2 -2.5546307E-2 9.8674943E+3 9.3502034E+1 -5.7484365E+5 + #References = LogK/DGf: 12liu/bor; DHf/DHr: 18las/bla; S°: Internal calculation; Cp: 18las/bla; V°: 18las/bla; + +1.000BrO- + 1.000H+ = HBrO + -llnl_gamma 3.4 + log_k 8.576 + delta_h -18.890 #kJ/mol #97asho/sas + -analytic 7.2538439E+2 1.148023E-1 -3.88363E+4 -2.6179537E+2 2.4015962E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cd+2 + 2.000H2O = HCdO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -33.302 + delta_h 156.474 #kJ/mol #Internal calculation + -analytic -3.0951893E+2 -5.4688749E-2 8.3874974E+3 1.1156503E+2 -1.0373718E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cl- + 1.000H+ = HCl + -llnl_gamma 3.4 + log_k -0.710 + delta_h -12.298 #kJ/mol #Internal calculation + -analytic 4.7680293E+2 9.0812819E-2 -2.5456962E+4 -1.7702289E+2 1.6734984E+6 + #References = LogK/DGf: 97tag/zot; DHf/DHr: Internal calculation; S°: 99aki/zot, d'apres 97tag/zot; Cp: 99aki/zot, d'apres 97tag/zot; V°: 99aki/zot, d'apres 97tag/zot; + +1.000ClO- + 1.000H+ = HClO + -llnl_gamma 3.4 + log_k 7.550 + delta_h -13.281 #kJ/mol #97asho/sas + -analytic 7.2521427E+2 1.147631E-1 -3.9121157E+4 -2.617469E+2 2.4008033E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000ClO2- + 1.000H+ = HClO2 + -llnl_gamma 3.4 + log_k 1.979 + delta_h 14.650 #kJ/mol #97asho/sas + -analytic 7.8823184E+2 1.2433314E-1 -4.4591623E+4 -2.8450217E+2 2.6863984E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000CN- + 1.000H+ = HCN + -llnl_gamma 3.4 + log_k 9.236 + delta_h -43.612 #kJ/mol #93sho/mck + -analytic 6.7984155E+2 1.0836058E-1 -3.6475824E+4 -2.4584018E+2 2.4661309E+6 + #References = LogK/DGf: 93sho/mck; DHf/DHr: Internal calculation; S°: 93sho/mck; Cp: 93sho/mck; V°: 93sho/mck; + +1.000Co+2 + 2.000H2O = HCoO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -31.702 + delta_h 139.444 #kJ/mol #Internal calculation + -analytic -1.5068561E+2 -3.116226E-2 -1.6802729E+3 5.4958317E+1 -1.8494349E+5 + #References = LogK/DGf: 98ply/zha; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cr+3 + 2.000H2O = HCrO2 + 3.000H+ + -llnl_gamma 3.4 + log_k -16.192 + delta_h 154.241 #kJ/mol #97asho/sas + -analytic 4.1185363E+2 6.4897144E-2 -2.5827678E+4 -1.4869592E+2 6.373717E+5 + #References = LogK/DGf: 87rai/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000CrO4-2 + 1.000H+ = HCrO4- + -llnl_gamma 3.6 + log_k 6.520 + delta_h 7.379 #kJ/mol #97asho/sas + -analytic 8.4378241E+2 1.3502825E-1 -4.7404104E+4 -3.037181E+2 2.9338129E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cu+2 + 2.000H2O = HCuO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -26.602 + delta_h 139.438 #kJ/mol #Internal calculation + -analytic 4.6058039E+1 2.3361402E-3 -7.4761642E+3 -1.8185832E+1 -2.9172674E+5 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000F- + 1.000H+ = HF + -llnl_gamma 3.4 + log_k 3.208 + delta_h 13.871 #kJ/mol #89bsho/hel + -analytic 6.6852284E+2 1.0837606E-1 -3.7234833E+4 -2.4152987E+2 2.2142303E+6 + #References = LogK/DGf: 89bsho/hel; DHf/DHr: Internal calculation; S°: 89bsho/hel; Cp: 89bsho/hel; V°: 89bsho/hel; + +2.000F- + 1.000H+ = HF2- + -llnl_gamma 3.6 + log_k 2.630 + delta_h 20.783 #kJ/mol #88sho/hel + -analytic 7.3982947E+2 1.1859444E-1 -4.0367467E+4 -2.6775489E+2 2.2558689E+6 + #References = LogK/DGf: 88sho/hel; DHf/DHr: Internal calculation; S°: 88sho/hel; Cp: 88sho/hel; V°: 88sho/hel; + +1.000Fe+3 + 2.000H2O = HFeO2 + 3.000H+ + -llnl_gamma 3.4 + log_k -14.302 + delta_h 150.625 #kJ/mol #Internal calculation + -analytic 3.2853473E+2 5.0357636E-2 -1.9143962E+4 -1.1889896E+2 5.0313883E+4 + #References = LogK/DGf: 07ste; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Fe+2 + 2.000H2O = HFeO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -31.932 + delta_h 152.121 #kJ/mol #Internal calculation + -analytic -1.7417344E+2 -3.4755142E-2 -2.4333271E+2 6.3714895E+1 -3.7678014E+5 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Hf+4 + 1.000H2O = HfO+2 + 2.000H+ + -llnl_gamma 5.7 + log_k -2.404 + delta_h 73.943 #kJ/mol #97asho/sas + -analytic 2.5312717E+2 4.1789098E-2 -1.454566E+4 -9.040826E+1 4.0050254E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Hf+4 + 2.000H2O = HfO2 + 4.000H+ + -llnl_gamma 3.4 + log_k -10.671 + delta_h 101.647 #kJ/mol #97asho/sas + -analytic 6.8189581E+2 1.1294646E-1 -4.0735993E+4 -2.4738855E+2 2.0031066E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Hf+4 + 1.000H2O = HfOH+3 + 1.000H+ + -llnl_gamma 8.2 + log_k -0.205 + delta_h 28.209 #kJ/mol #97asho/sas + -analytic 2.2758035E+2 3.5899887E-2 -1.4701237E+4 -8.0521313E+1 8.9465128E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Hg+2 + 2.000HS- = Hg(HS)2 + -llnl_gamma 3.4 + log_k 39.759 + delta_h -194.111 #kJ/mol #Internal calculation + -analytic 1.5703216E+3 2.4882639E-1 -7.6283746E+4 -5.687585E+2 5.1969628E+6 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +1.000Hg+2 + 2.000H2O = Hg(OH)2 + 2.000H+ + -llnl_gamma 3.4 + log_k -6.077 + delta_h 50.266 #kJ/mol #Internal calculation + -analytic 2.971886E+2 4.0966815E-2 -1.7978686E+4 -1.0663777E+2 7.7240412E+5 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 12bla; Cp: 05bes/app; V°: 05bes/app; + +1.000HCO3- + 1.000Hg+2 + 1.000H2O = Hg(OH)CO3- + 2.000H+ + -llnl_gamma 3.6 + log_k -5.095 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +1.000Hg2+2 + 1.000H2O = Hg2(OH)+ + 1.000H+ + -llnl_gamma 4.1 + log_k -5.000 + #References = LogK/DGf: 76bae/mes; + #References = LogK/DGf: 76bae/mes; V°: Default value; + +2.000Hg+2 + 1.000H2O = Hg2(OH)+3 + 1.000H+ + -llnl_gamma 8.2 + log_k -3.331 + delta_h 12.803 #kJ/mol #76bae/mes + -analytic 6.0697682E+2 9.0887971E-2 -3.2328388E+4 -2.2128194E+2 1.6508927E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: 76bae/mes; S°: Internal calculation; V°: Default value; + +3.000Hg+2 + 3.000H2O = Hg3(OH)3+3 + 3.000H+ + -llnl_gamma 8.2 + log_k -6.420 + #References = LogK/DGf: 76bae/mes; + #References = LogK/DGf: 76bae/mes; V°: Default value; + +1.000Hg+2 + 1.000Cl- = HgCl+ + -llnl_gamma 4.1 + log_k 7.210 + delta_h -32.683 #kJ/mol #Internal calculation + -analytic 8.3901583E+2 1.3660114E-1 -4.5239944E+4 -3.0460502E+2 2.927023E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +2.000Cl- + 1.000Hg+2 = HgCl2 + -llnl_gamma 3.4 + log_k 13.980 + delta_h -72.022 #kJ/mol #Internal calculation + -analytic 1.6287495E+3 2.6423846E-1 -8.7764608E+4 -5.9148288E+2 5.7245183E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +3.000Cl- + 1.000Hg+2 = HgCl3- + -llnl_gamma 3.6 + log_k 15.060 + delta_h -87.739 #kJ/mol #Internal calculation + -analytic 1.7509092E+3 2.8618938E-1 -9.6316342E+4 -6.3530694E+2 6.5688389E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +4.000Cl- + 1.000Hg+2 = HgCl4-2 + -llnl_gamma 4.7 + log_k 15.420 + delta_h -109.352 #kJ/mol #Internal calculation + -analytic 1.6653853E+3 2.7781516E-1 -9.2970467E+4 -6.0481422E+2 6.7205177E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Hg+2 = HgCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k 1.050 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +1.000F- + 1.000Hg+2 = HgF+ + -llnl_gamma 4.1 + log_k 1.667 + delta_h -0.202 #kJ/mol #97sve/sho + -analytic 8.7968293E+2 1.4114324E-1 -4.9515548E+4 -3.1880911E+2 3.0980174E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Hg+2 = HgHCO3+ + -llnl_gamma 4.1 + log_k 5.380 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +1.000Hg+2 + 1.000H2PO4- = HgHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k 1.587 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +1.000Hg+2 + 1.000H2O = HgOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -3.401 + delta_h 30.174 #kJ/mol #Internal calculation + -analytic 2.7849935E+2 4.2311865E-2 -1.7809238E+4 -9.9688771E+1 1.0569599E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Hg+2 + 1.000Cl- + 1.000H2O = HgOHCl + 1.000H+ + -llnl_gamma 3.4 + log_k 4.059 + delta_h 0.005 #kJ/mol #76bae/mes + -analytic 9.6186198E+2 1.4814612E-1 -5.1533752E+4 -3.4834297E+2 2.9178616E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: 76bae/mes; S°: Internal calculation; V°: Default value; + +1.000Hg+2 + 1.000H2PO4- = HgPO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -3.962 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +1.000Hg+2 + 2.000HS- = HgS(HS)- + 1.000H+ + -llnl_gamma 3.6 + log_k 33.628 + delta_h -176.127 #kJ/mol #Internal calculation + -analytic 1.0519009E+3 1.6731094E-1 -4.8800006E+4 -3.8143256E+2 3.4978736E+6 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +1.000Hg+2 + 2.000HS- = HgS2-2 + 2.000H+ + -llnl_gamma 4.7 + log_k 25.328 + #References = LogK/DGf: 63sch/wid; + #References = LogK/DGf: 63sch/wid; V°: Default value; + +1.000Hg + 1.000HSO5- + 1.000H+ = HgSO4 + 1.000H2O + -llnl_gamma 3.4 + log_k 39.255 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +1.000Hf+4 + 2.000H2O = HHfO2+ + 3.000H+ + -llnl_gamma 4.1 + log_k -5.980 + delta_h 67.509 #kJ/mol #97asho/sas + -analytic 6.5804843E+2 1.0343865E-1 -4.0925588E+4 -2.3620182E+2 2.387873E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Hf+4 + 3.000H2O = HHfO3- + 5.000H+ + -llnl_gamma 3.6 + log_k -17.180 + delta_h 131.409 #kJ/mol #97asho/sas + -analytic 1.5398918E+2 1.91636E-2 -1.5488751E+4 -5.2861288E+1 5.2167683E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Hg+2 + 2.000H2O = HHgO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -21.102 + delta_h 92.387 #kJ/mol #Internal calculation + -analytic -3.5527596E+2 -6.25913E-2 1.6060615E+4 1.275503E+2 -1.4798029E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000In+3 + 2.000H2O = HInO2 + 3.000H+ + -llnl_gamma 3.4 + log_k -12.431 + delta_h 141.752 #kJ/mol #97asho/sas + -analytic 2.9395295E+2 4.4420963E-2 -1.6132337E+4 -1.065324E+2 -1.6997303E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000IO- + 1.000H+ = HIO + -llnl_gamma 3.4 + log_k 10.629 + delta_h -30.480 #kJ/mol #97asho/sas + -analytic 6.4142751E+2 1.020626E-1 -3.3047675E+4 -2.3170778E+2 2.0409305E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000IO3- + 1.000H+ = HIO3 + -llnl_gamma 3.4 + log_k 0.806 + delta_h 9.868 #kJ/mol #97asho/sas + -analytic 7.165435E+2 1.1308494E-1 -4.0076773E+4 -2.5940292E+2 2.3859256E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Mn+2 + 2.000H2O = HMnO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -34.787 + delta_h 165.700 #kJ/mol #97asho/sas + -analytic -2.9963926E+2 -5.2516471E-2 7.7242198E+3 1.0769592E+2 -1.0563926E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000MoO4-2 + 1.000H+ = HMoO4- + -llnl_gamma 3.6 + log_k 4.398 + delta_h 4.211 #kJ/mol #97asho/sas + -analytic 7.9783743E+2 1.285935E-1 -4.5529953E+4 -2.8764197E+2 2.9050307E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.666666666666667N2 + 0.666666666666667NO2- + 0.666666666666667H2O = HN2O2- + 0.333333333333333H+ + -llnl_gamma 3.6 + log_k -42.676 + delta_h 228.610 #kJ/mol #97asho/sas + -analytic -2.2857803E+2 -3.9101606E-2 7.0800973E+2 8.2558503E+1 -8.0898012E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000NbO3- + 1.000H+ = HNbO3 + -llnl_gamma 3.4 + log_k 7.110 + delta_h -5.781 #kJ/mol #97asho/sas + -analytic 9.7365947E+2 1.5468696E-1 -5.4364891E+4 -3.5110732E+2 3.4191631E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ni+2 + 2.000H2O = HNiO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -31.502 + delta_h 128.446 #kJ/mol #Internal calculation + -analytic -1.1258582E+2 -2.5264697E-2 -4.274717E+3 4.1154062E+1 9.963932E+4 + #References = LogK/DGf: 12bla; DHf/DHr: Internal calculation; S°: 12coo/oli; Cp: 97asho/sas; V°: 97asho/sas; + +1.000NO2- + 1.000H+ = HNO2 + -llnl_gamma 3.4 + log_k 3.225 + delta_h -14.668 #kJ/mol #97asho/sas + -analytic 6.4401715E+2 1.0196656E-1 -3.4771091E+4 -2.3381642E+2 2.1328223E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000NO3- + 1.000H+ = HNO3 + -llnl_gamma 3.4 + log_k -1.303 + delta_h 16.890 #kJ/mol #97asho/sas + -analytic 7.1469352E+2 1.122887E-1 -4.0454469E+4 -2.5890316E+2 2.3867006E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cl- + 1.000Ho+3 = HoCl+2 + -llnl_gamma 5.7 + log_k 0.248 + delta_h 14.019 #kJ/mol #95haa/sho + -analytic 8.309322E+2 1.3592251E-1 -4.7056051E+4 -3.0142496E+2 2.8866799E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Ho+3 = HoCl2+ + -llnl_gamma 4.1 + log_k -0.018 + delta_h 17.744 #kJ/mol #95haa/sho + -analytic 1.6029986E+3 2.6130038E-1 -8.9032768E+4 -5.8291199E+2 5.3400293E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Ho+3 = HoCl3 + -llnl_gamma 3.4 + log_k -0.429 + delta_h 9.832 #kJ/mol #95haa/sho + -analytic 2.3394977E+3 3.8054592E-1 -1.2692221E+5 -8.5313943E+2 7.4092857E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Ho+3 = HoCl4- + -llnl_gamma 3.6 + log_k -0.841 + delta_h -12.427 #kJ/mol #95haa/sho + -analytic 2.2089312E+3 3.5855722E-1 -1.1752417E+5 -8.0770442E+2 6.7659988E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Ho+3 = HoCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.243 + delta_h -7.432 #kJ/mol #95haa/sho + -analytic 7.2948E+2 1.1872233E-1 -3.6463468E+4 -2.6909319E+2 1.8696978E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000Ho+3 = HoF+2 + -llnl_gamma 5.7 + log_k 4.775 + delta_h 22.390 #kJ/mol #95haa/sho + -analytic 9.2355918E+2 1.492425E-1 -5.2178487E+4 -3.3290731E+2 3.1543027E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000Ho+3 = HoF2+ + -llnl_gamma 4.1 + log_k 8.377 + delta_h 11.307 #kJ/mol #95haa/sho + -analytic 1.7668602E+3 2.8395888E-1 -9.756201E+4 -6.393358E+2 5.8735454E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000Ho+3 = HoF3 + -llnl_gamma 3.4 + log_k 11.026 + delta_h -13.048 #kJ/mol #95haa/sho + -analytic 2.5885746E+3 4.1573691E-1 -1.3948256E+5 -9.4019374E+2 8.2470724E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000Ho+3 = HoF4- + -llnl_gamma 3.6 + log_k 13.163 + delta_h -57.927 #kJ/mol #95haa/sho + -analytic 2.595255E+3 4.1115554E-1 -1.3747819E+5 -9.4382429E+2 8.1655191E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ho+3 + 1.000H2PO4- = HoH2PO4+2 + -llnl_gamma 5.7 + log_k 1.037 + delta_h -7.549 #kJ/mol #95haa/sho + -analytic 8.6398498E+2 1.3798195E-1 -4.9561363E+4 -3.1290174E+2 3.2354358E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Ho+3 = HoHCO3+2 + -llnl_gamma 5.7 + log_k 1.716 + delta_h 7.399 #kJ/mol #95haa/sho + -analytic 8.740355E+2 1.4007946E-1 -5.0409724E+4 -3.1571701E+2 3.2189804E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ho+3 + 1.000NO3- = HoNO3+2 + -llnl_gamma 5.7 + log_k 0.215 + delta_h -29.818 #kJ/mol #95haa/sho + -analytic 7.9393439E+2 1.2608575E-1 -4.4812596E+4 -2.8888825E+2 3.0068428E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ho+3 + 1.000H2O = HoO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -16.038 + delta_h 145.778 #kJ/mol #95haa/sho + -analytic 2.2407397E+2 3.6160052E-2 -1.5435642E+4 -8.0847231E+1 8.2668698E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ho+3 + 2.000H2O = HoO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -33.468 + delta_h 254.473 #kJ/mol #95haa/sho + -analytic -1.5775613E+2 -2.9424924E-2 7.2063971E+2 5.8902822E+1 -1.3428981E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ho+3 + 2.000H2O = HoO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -24.525 + delta_h 216.527 #kJ/mol #95haa/sho + -analytic 2.603044E+2 3.8111555E-2 -1.7689378E+4 -9.407076E+1 -3.6358229E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ho+3 + 1.000H2O = HoOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.755 + delta_h 79.039 #kJ/mol #95haa/sho + -analytic 1.7051224E+2 2.6095428E-2 -1.2060168E+4 -6.0480107E+1 3.6062857E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Ho+3 + 1.000SO4-2 = HoSO4+ + -llnl_gamma 4.1 + log_k 3.649 + delta_h 20.183 #kJ/mol #95haa/sho + -analytic 1.6455968E+3 2.6077336E-1 -8.9276752E+4 -5.9705121E+2 5.0760809E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000H2PO4- = HP2O7-3 + 1.000H2O + 1.000H+ + -llnl_gamma 6.7 + log_k -8.409 + delta_h 27.426 #kJ/mol #Internal calculation + -analytic -5.6732929E+2 -9.3832759E-2 2.7021233E+4 2.0729311E+2 -1.4815617E+6 + #References = LogK/DGf: 92gre/fug; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Pb+2 + 2.000H2O = HPbO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -27.202 + delta_h 130.486 #kJ/mol #Internal calculation + -analytic -3.6756019E+2 -6.4891308E-2 1.6117043E+4 1.3143972E+2 -1.7414527E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2PO3- = HPO3-2 + 1.000H+ + -llnl_gamma 4.7 + log_k -6.144 + delta_h 0.516 #kJ/mol #97asho/sas + -analytic -7.7016322E+2 -1.2356824E-1 4.2208561E+4 2.7809446E+2 -2.563151E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000F- + 1.000H2PO4- + 1.000H+ = HPO3F- + 1.000H2O + -llnl_gamma 3.6 + log_k 2.919 + #References = LogK/DGf: 82wag/eva; + #References = LogK/DGf: 82wag/eva; V°: Default value; + +1.000H2PO4- = HPO4-2 + 1.000H+ + -llnl_gamma 4.0 + log_k -7.212 + delta_h 3.600 #kJ/mol #89cox/wag + -analytic -7.466061E+2 -1.2024182E-1 4.0983107E+4 2.6925857E+2 -2.5313893E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +1.000S2O3-2 + 1.000H+ = HS2O3- + -llnl_gamma 3.6 + log_k 1.720 + delta_h 8.253 #kJ/mol #Internal calculation + -analytic 7.6374275E+2 1.2282727E-1 -4.3349734E+4 -2.7623629E+2 2.6917567E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000S2O4-2 + 1.000H+ = HS2O4- + -llnl_gamma 3.6 + log_k 2.500 + delta_h 3.818 #kJ/mol #Internal calculation + -analytic 7.6785921E+2 1.2335334E-1 -4.3510905E+4 -2.7760746E+2 2.7308809E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +4.000HS- + 2.000Sb(OH)3 + 3.000H+ = HSb2S4- + 6.000H2O + -llnl_gamma 3.6 + log_k 53.028 + delta_h -302.105 #kJ/mol #Internal calculation + -analytic 2.0735093E+3 3.4443133E-1 -9.5834763E+4 -7.5796985E+2 6.5607411E+6 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +1.000Sc+3 + 2.000H2O = HScO2 + 3.000H+ + -llnl_gamma 3.4 + log_k -16.096 + delta_h 164.044 #kJ/mol #97asho/sas + -analytic 2.8354404E+2 4.2565645E-2 -1.6343969E+4 -1.0286017E+2 -2.659603E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000SeO3-2 + 1.000H+ = HSeO3- + -llnl_gamma 3.6 + log_k 7.286 + delta_h -5.164 #kJ/mol #97asho/sas + -analytic 7.9466768E+2 1.2793535E-1 -4.4347573E+4 -2.8632224E+2 2.8181559E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000SeO4-2 + 1.000H+ = HSeO4- + -llnl_gamma 3.6 + log_k 1.906 + delta_h 17.563 #kJ/mol #97asho/sas + -analytic 7.9284475E+2 1.2748453E-1 -4.5582806E+4 -2.8605958E+2 2.8243941E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H4SiO4 = HSiO3- + 1.000H2O + 1.000H+ + -llnl_gamma 3.6 + log_k -9.819 + delta_h 26.884 #kJ/mol #Internal calculation + -analytic -1.8375672E+2 -5.0579914E-2 4.6983651E+3 7.0958395E+1 -2.0642699E+5 + #References = LogK/DGf: 01fel/cho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Sn+2 + 2.000H2O = HSnO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -16.587 + delta_h 69.671 #kJ/mol #97asho/sas + -analytic -3.493042E+2 -6.1507829E-2 1.6925159E+4 1.2555105E+2 -1.4559988E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000SO3-2 + 1.000H+ = HSO3- + -llnl_gamma 4.2 + log_k 7.170 + delta_h 3.667 #kJ/mol #Internal calculation + -analytic 8.1037351E+2 1.3067603E-1 -4.535994E+4 -2.9173714E+2 2.8319627E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; Cp: 97asho/sas; V°: 97asho/sas; + +1.000SO4-2 + 1.000H+ = HSO4- + -llnl_gamma 3.6 + log_k 1.982 + delta_h 22.440 #kJ/mol #04chi + -analytic 8.1698008E+2 1.2949832E-1 -4.7437431E+4 -2.9402094E+2 2.9364246E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Tl+3 + 2.000H2O = HTlO2 + 3.000H+ + -llnl_gamma 3.4 + log_k -3.302 + delta_h 100.748 #kJ/mol #Internal calculation + -analytic 1.4438534E+2 1.8619426E-2 -2.2648729E+3 -5.3249839E+1 -1.2337586E+6 + #References = LogK/DGf: 81tur/whi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000U+4 + 2.000H2O = HUO2+ + 3.000H+ + -llnl_gamma 4.1 + log_k -4.991 + delta_h 96.790 #kJ/mol #97bsho/sas + -analytic 4.2213458E+2 6.7242242E-2 -2.4043395E+4 -1.5172768E+2 7.9192177E+5 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000U+3 + 2.000H2O = HUO2 + 3.000H+ + -llnl_gamma 3.4 + log_k -21.190 + delta_h 202.729 #kJ/mol #97bsho/sas + -analytic 2.0720196E+2 2.8823161E-2 -1.2882635E+4 -7.4999805E+1 -7.28472E+5 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000U+4 + 3.000H2O = HUO3- + 5.000H+ + -llnl_gamma 3.6 + log_k -16.557 + delta_h 104.650 #kJ/mol #97bsho/sas + -analytic 1.8339274E+2 2.3291824E-2 -1.678554E+4 -6.4303956E+1 7.5744435E+5 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000UO2+2 + 2.000H2O = HUO4- + 3.000H+ + -llnl_gamma 3.6 + log_k -19.233 + delta_h 72.175 #kJ/mol #97bsho/sas + -analytic -3.1939827E+2 -5.428582E-2 1.3137453E+4 1.146927E+2 -1.0233544E+6 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000VO2+ + 2.000H2O = HVO4-2 + 3.000H+ + -llnl_gamma 4.7 + log_k -15.143 + delta_h 62.301 #kJ/mol #97asho/sas + -analytic -6.2765274E+2 -1.1126012E-1 2.3415516E+4 2.3346197E+2 -9.3695934E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000WO4-2 + 1.000H+ = HWO4- + -llnl_gamma 3.6 + log_k 3.592 + delta_h 6.318 #kJ/mol #97asho/sas + -analytic 7.9451317E+2 1.2806542E-1 -4.5447474E+4 -2.8660145E+2 2.8893928E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Y+3 + 2.000H2O = HYO2 + 3.000H+ + -llnl_gamma 3.4 + log_k -25.991 + delta_h 221.152 #kJ/mol #97asho/sas + -analytic 2.6793461E+2 3.9922729E-2 -1.8227636E+4 -9.7265274E+1 -3.5702822E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Zn+2 + 2.000H2O = HZnO2- + 3.000H+ + -llnl_gamma 3.6 + log_k -28.140 + delta_h 144.668 #kJ/mol #14aki/tag + -analytic -2.8915838E+2 -5.200839E-2 8.6724758E+3 1.0491204E+2 -1.0810376E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 14aki/tag; S°: 14aki/tag; Cp: 14aki/tag; V°: 14aki/tag; + +1.000ZrO+2 + 1.000H2O = HZrO2+ + 1.000H+ + -llnl_gamma 4.1 + log_k -3.357 + delta_h 2.913 #kJ/mol #97asho/sas + -analytic 3.5560139E+2 5.4759312E-2 -2.3278403E+4 -1.2787202E+2 1.706986E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000ZrO+2 + 2.000H2O = HZrO3- + 3.000H+ + -llnl_gamma 3.6 + log_k -14.263 + delta_h 65.514 #kJ/mol #97asho/sas + -analytic -1.218036E+2 -2.6025908E-2 6.8865585E+2 4.5970138E+1 -6.7540487E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cl- + 1.000In+3 = InCl+2 + -llnl_gamma 5.7 + log_k 3.272 + delta_h -5.365 #kJ/mol #97sve/sho + -analytic 8.0564469E+2 1.3148007E-1 -4.3715289E+4 -2.9287704E+2 2.6449007E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000F- + 1.000In+3 = InF+2 + -llnl_gamma 5.7 + log_k 4.640 + delta_h 26.865 #kJ/mol #97sve/sho + -analytic 8.9887292E+2 1.4513136E-1 -4.9986234E+4 -3.2431973E+2 2.9031673E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000In+3 + 1.000H2O = InO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -7.828 + delta_h 99.167 #kJ/mol #97asho/sas + -analytic 2.0224088E+2 3.2825218E-2 -1.137909E+4 -7.3174996E+1 -5.5401319E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000In+3 + 2.000H2O = InO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -22.033 + delta_h 182.466 #kJ/mol #97asho/sas + -analytic -1.6540867E+2 -3.0638101E-2 4.1319219E+3 6.1725725E+1 -1.2520057E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000In+3 + 1.000H2O = InOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -4.016 + delta_h 24.892 #kJ/mol #97asho/sas + -analytic 2.0215457E+2 3.0376701E-2 -1.2788621E+4 -7.2869098E+1 7.0895805E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Al+3 + 1.000K+ + 2.000H2O = KAlO2 + 4.000H+ + -llnl_gamma 3.4 + log_k -24.224 + delta_h 211.675 #kJ/mol #97apok/hel + -analytic 6.4898432E+2 9.8197261E-2 -4.4681059E+4 -2.3170404E+2 1.841148E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97apok/hel; S°: 97apok/hel; Cp: 97apok/hel; V°: 97apok/hel; + +1.000H2AsO4- + 1.000K+ = KAsO4-2 + 2.000H+ + -llnl_gamma 4.7 + log_k -14.003 + delta_h 119.613 #kJ/mol #Internal calculation + -analytic -2.5155995E+2 -5.1873394E-2 1.0009804E+4 9.4532025E+1 -1.2856822E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Br- + 1.000K+ = KBr + -llnl_gamma 3.4 + log_k -1.746 + delta_h 14.345 #kJ/mol #97sve/sho + -analytic 6.5418733E+2 1.0441228E-1 -3.6116244E+4 -2.3806364E+2 2.0573498E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cl- + 1.000K+ = KCl + -llnl_gamma 3.4 + log_k -0.500 + delta_h 4.180 #kJ/mol #97smi/mar + -analytic 7.8954315E+2 1.2046911E-1 -4.4722195E+4 -2.8553339E+2 2.7176259E+6 + #References = LogK/DGf: 97smi/mar; DHf/DHr: 97smi/mar; S°: Internal calculation; Cp: 97bpok/hel; V°: 97bpok/hel; + +1.000H2AsO4- + 1.000K+ = KH2AsO4 + -llnl_gamma 3.4 + log_k -1.903 + delta_h 13.748 #kJ/mol #Internal calculation + -analytic 6.6054606E+2 1.0281261E-1 -3.6976883E+4 -2.3970458E+2 2.1380303E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000K+ + 1.000H2PO4- = KH2PO4 + -llnl_gamma 3.4 + log_k 0.440 + #References = LogK/DGf: 97smi/mar; + #References = LogK/DGf: 97smi/mar; V°: Default value; + +1.000H2AsO4- + 1.000K+ = KHAsO4- + 1.000H+ + -llnl_gamma 3.6 + log_k -6.434 + delta_h 9.920 #kJ/mol #Internal calculation + -analytic 1.4673963E+2 1.732212E-2 -8.6601791E+3 -5.4068442E+1 3.9976775E+5 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000K+ + 1.000H2PO4- = KHPO4- + 1.000H+ + -llnl_gamma 3.6 + log_k -6.432 + delta_h 31.590 #kJ/mol #97smi/mar + -analytic 8.4152475E+2 1.2701276E-1 -4.7518124E+4 -3.0549408E+2 2.6202354E+6 + #References = LogK/DGf: 89mar/smi; DHf/DHr: 97smi/mar; S°: Internal calculation; V°: Default value; + +1.000I- + 1.000K+ = KI + -llnl_gamma 3.4 + log_k -1.606 + delta_h 8.560 #kJ/mol #97sve/sho + -analytic 6.1043989E+2 9.8873976E-2 -3.3332222E+4 -2.2276046E+2 1.9092154E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000K+ + 1.000H2O = KOH + 1.000H+ + -llnl_gamma 3.4 + log_k -14.461 + delta_h 66.438 #kJ/mol #Internal calculation + -analytic 1.4239065E+2 1.6361293E-2 -1.1313422E+4 -5.1781943E+1 3.8638962E+5 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97apok/hel; Cp: 97apok/hel; V°: 97apok/hel; + +1.000K+ + 2.000H2PO4- = KP2O7-3 + 1.000H2O + 2.000H+ + -llnl_gamma 6.7 + log_k -15.709 + delta_h 39.592 #kJ/mol #76smi/mar + -analytic 1.6687934E+3 2.5762544E-1 -9.3691143E+4 -6.0894907E+2 5.3098665E+6 + #References = LogK/DGf: 76smi/mar; DHf/DHr: 76smi/mar; S°: Internal calculation; V°: Default value; + +1.000K+ + 1.000H2PO4- = KPO4-2 + 2.000H+ + -llnl_gamma 4.7 + log_k -18.260 + #References = LogK/DGf: 97smi/mar; + #References = LogK/DGf: 97smi/mar; V°: Default value; + +1.000K+ + 1.000SO4-2 = KSO4- + -llnl_gamma 3.6 + log_k 0.880 + delta_h 2.949 #kJ/mol #Internal calculation + -analytic 9.1524972E+2 1.434877E-1 -5.1253575E+4 -3.315177E+2 3.1178195E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cl- + 1.000La+3 = LaCl+2 + -llnl_gamma 5.7 + log_k 0.321 + delta_h 14.100 #kJ/mol #95haa/sho + -analytic 8.1634992E+2 1.3260344E-1 -4.6231329E+4 -2.9593873E+2 2.8247841E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000La+3 = LaCl2+ + -llnl_gamma 4.1 + log_k -0.018 + delta_h 19.241 #kJ/mol #95haa/sho + -analytic 1.5772265E+3 2.5601738E-1 -8.725879E+4 -5.7351329E+2 5.1747592E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000La+3 = LaCl3 + -llnl_gamma 3.4 + log_k -0.356 + delta_h 12.158 #kJ/mol #95haa/sho + -analytic 2.2943766E+3 3.7167037E-1 -1.2361533E+5 -8.3685398E+2 7.0938925E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000La+3 = LaCl4- + -llnl_gamma 3.6 + log_k -0.768 + delta_h -7.980 #kJ/mol #95haa/sho + -analytic 2.1478018E+3 3.4713233E-1 -1.1261389E+5 -7.8597533E+2 6.2657631E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000La+3 = LaCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -3.195 + delta_h -1.369 #kJ/mol #95haa/sho + -analytic 8.8069985E+2 1.3716892E-1 -4.6016324E+4 -3.2253412E+2 2.4567447E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000La+3 = LaF+2 + -llnl_gamma 5.7 + log_k 3.895 + delta_h 26.413 #kJ/mol #95haa/sho + -analytic 9.0881585E+2 1.4587257E-1 -5.1579298E+4 -3.2743797E+2 3.0943233E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000La+3 = LaF2+ + -llnl_gamma 4.1 + log_k 6.765 + delta_h 19.514 #kJ/mol #95haa/sho + -analytic 1.7394142E+3 2.784031E-1 -9.6089752E+4 -6.2946264E+2 5.7065496E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000La+3 = LaF3 + -llnl_gamma 3.4 + log_k 8.827 + delta_h -0.995 #kJ/mol #95haa/sho + -analytic 2.5428838E+3 4.0686124E-1 -1.3668365E+5 -9.2390776E+2 7.9316731E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000La+3 = LaF4- + -llnl_gamma 3.6 + log_k 10.524 + delta_h -41.617 #kJ/mol #95haa/sho + -analytic 2.5159075E+3 3.969999E-1 -1.3224947E+5 -9.1569334E+2 7.6129444E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000La+3 + 1.000H2PO4- = LaH2PO4+2 + -llnl_gamma 5.7 + log_k 1.330 + delta_h -7.975 #kJ/mol #95haa/sho + -analytic 8.4941099E+2 1.3470811E-1 -4.8689854E+4 -3.0739008E+2 3.1716089E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000La+3 = LaHCO3+2 + -llnl_gamma 5.7 + log_k 2.009 + delta_h 6.972 #kJ/mol #95haa/sho + -analytic 8.6124314E+2 1.3701914E-1 -4.9646784E+4 -3.1083503E+2 3.1619943E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000La+3 + 1.000NO3- = LaNO3+2 + -llnl_gamma 5.7 + log_k 0.581 + delta_h -29.415 #kJ/mol #95haa/sho + -analytic 7.7848056E+2 1.2273421E-1 -4.3906053E+4 -2.8300449E+2 2.9375084E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000La+3 + 1.000H2O = LaO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -18.163 + delta_h 159.159 #kJ/mol #95haa/sho + -analytic 2.2239703E+2 3.5067195E-2 -1.6212712E+4 -7.9912578E+1 9.7837946E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000La+3 + 2.000H2O = LaO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -40.798 + delta_h 298.184 #kJ/mol #95haa/sho + -analytic -1.7159293E+2 -3.2272206E-2 -7.3662721E+2 6.4124208E+1 -1.4030409E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000La+3 + 2.000H2O = LaO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -27.897 + delta_h 237.270 #kJ/mol #95haa/sho + -analytic 2.4275405E+2 3.4272614E-2 -1.7828479E+4 -8.7402792E+1 -4.2667646E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000La+3 + 1.000H2O = LaOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -8.634 + delta_h 85.057 #kJ/mol #95haa/sho + -analytic 1.6651917E+2 2.4643621E-2 -1.234983E+4 -5.8705719E+1 3.7194078E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000La+3 + 1.000SO4-2 = LaSO4+ + -llnl_gamma 4.1 + log_k 3.723 + delta_h 18.143 #kJ/mol #95haa/sho + -analytic 1.6377681E+3 2.572115E-1 -8.8909314E+4 -5.9381884E+2 5.0523657E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Cl- + 1.000Li+ = LiCl + -llnl_gamma 3.4 + log_k -1.499 + delta_h 4.704 #kJ/mol #97sve/sho + -analytic 7.6754981E+2 1.2375957E-1 -4.2240117E+4 -2.7980277E+2 2.4961357E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Li+ + 1.000H2O = LiOH + 1.000H+ + -llnl_gamma 3.4 + log_k -13.643 + delta_h 56.014 #kJ/mol #97asho/sas + -analytic 1.189022E+2 1.669755E-2 -8.4427854E+3 -4.4932738E+1 1.757402E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cl- + 1.000Lu+3 = LuCl+2 + -llnl_gamma 5.7 + log_k -0.045 + delta_h 13.572 #kJ/mol #95haa/sho + -analytic 8.3064858E+2 1.3557662E-1 -4.7247523E+4 -3.0126661E+2 2.9172513E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Lu+3 = LuCl2+ + -llnl_gamma 4.1 + log_k -0.604 + delta_h 15.727 #kJ/mol #95haa/sho + -analytic 1.6101226E+3 2.6205139E-1 -8.9751122E+4 -5.8552003E+2 5.4225656E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Lu+3 = LuCl3 + -llnl_gamma 3.4 + log_k -1.162 + delta_h 3.412 #kJ/mol #95haa/sho + -analytic 2.3529274E+3 3.8350168E-1 -1.2778178E+5 -8.5856737E+2 7.5221913E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Lu+3 = LuCl4- + -llnl_gamma 3.6 + log_k -1.721 + delta_h -25.993 #kJ/mol #95haa/sho + -analytic 2.2401583E+3 3.6276449E-1 -1.1968401E+5 -8.1942912E+2 7.02335E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Lu+3 = LuCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.023 + delta_h -11.057 #kJ/mol #95haa/sho + -analytic 9.2406266E+2 1.4413121E-1 -4.7864568E+4 -3.3852843E+2 2.5909836E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000Lu+3 = LuF+2 + -llnl_gamma 5.7 + log_k 4.848 + delta_h 25.714 #kJ/mol #95haa/sho + -analytic 9.2299835E+2 1.4904399E-1 -5.2422765E+4 -3.3237886E+2 3.1725262E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000Lu+3 = LuF2+ + -llnl_gamma 4.1 + log_k 8.524 + delta_h 14.338 #kJ/mol #95haa/sho + -analytic 1.7748057E+3 2.8514005E-1 -9.8383425E+4 -6.4182001E+2 5.9403007E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000Lu+3 = LuF3 + -llnl_gamma 3.4 + log_k 11.219 + delta_h -12.652 #kJ/mol #95haa/sho + -analytic 2.6041242E+3 4.1869268E-1 -1.4069815E+5 -9.4562169E+2 8.3599781E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000Lu+3 = LuF4- + -llnl_gamma 3.6 + log_k 13.456 + delta_h -64.092 #kJ/mol #95haa/sho + -analytic 2.6641587E+3 4.213141E-1 -1.4179985E+5 -9.6851144E+2 8.5159719E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Lu+3 + 1.000H2PO4- = LuH2PO4+2 + -llnl_gamma 5.7 + log_k 1.183 + delta_h -13.375 #kJ/mol #95haa/sho + -analytic 8.6590301E+2 1.3785804E-1 -4.9658355E+4 -3.1366862E+2 3.2788531E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Lu+3 = LuHCO3+2 + -llnl_gamma 5.7 + log_k 1.936 + delta_h 1.528 #kJ/mol #95haa/sho + -analytic 8.6599382E+2 1.3847482E-1 -4.9953347E+4 -3.1285684E+2 3.2307152E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Lu+3 + 1.000NO3- = LuNO3+2 + -llnl_gamma 5.7 + log_k 0.581 + delta_h -41.640 #kJ/mol #95haa/sho + -analytic 8.019714E+2 1.2673884E-1 -4.5031696E+4 -2.9209462E+2 3.0782758E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Lu+3 + 1.000H2O = LuO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -15.305 + delta_h 136.978 #kJ/mol #95haa/sho + -analytic 2.2943238E+2 3.6792722E-2 -1.6134946E+4 -8.2523518E+1 2.3194775E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Lu+3 + 2.000H2O = LuO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -31.928 + delta_h 238.950 #kJ/mol #95haa/sho + -analytic -1.6095972E+2 -2.9432083E-2 1.1122665E+2 6.0535033E+1 -1.0984226E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Lu+3 + 2.000H2O = LuO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -23.865 + delta_h 207.023 #kJ/mol #95haa/sho + -analytic 3.1921803E+2 4.8163595E-2 -2.189193E+4 -1.1507882E+2 6.5556739E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Lu+3 + 1.000H2O = LuOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.608 + delta_h 74.709 #kJ/mol #95haa/sho + -analytic 1.8512515E+2 2.8070592E-2 -1.3441099E+4 -6.5464972E+1 5.3052023E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Lu+3 + 1.000SO4-2 = LuSO4+ + -llnl_gamma 4.1 + log_k 3.649 + delta_h 19.185 #kJ/mol #95haa/sho + -analytic 1.6468397E+3 2.6057133E-1 -8.9434501E+4 -5.974135E+2 5.0976729E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Mg+2 = Mg(HCO3)+ + -llnl_gamma 4.1 + log_k 1.038 + delta_h 1.841 #kJ/mol #Internal calculation + -analytic 8.7719152E+2 1.3812485E-1 -5.0324694E+4 -3.1704995E+2 3.1978381E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 74rea/lan; Cp: 95sho/kor; V°: 95sho/kor; + +4.000Mg+2 + 4.000H2O = Mg4(OH)4+4 + 4.000H+ + -llnl_gamma 11.6 + log_k -39.754 + delta_h 229.187 #kJ/mol #Internal calculation + -analytic 1.3448905E+3 2.2219545E-1 -8.4561812E+4 -4.9120416E+2 4.2830869E+6 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 99yun/glu; V°: Default value; + +1.000H2AsO4- + 1.000Mg+2 = MgAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -12.735 + delta_h 99.689 #kJ/mol #Internal calculation + -analytic 2.724103E+2 3.5612873E-2 -1.6231704E+4 -9.8493145E+1 2.1275459E+5 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cl- + 1.000Mg+2 = MgCl+ + -llnl_gamma 4.1 + log_k 0.350 + delta_h -1.729 #kJ/mol #Internal calculation + -analytic 8.362486E+2 1.3422557E-1 -4.6833261E+4 -3.0373153E+2 2.9090756E+6 + #References = LogK/DGf: 96bou; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Mg+2 = MgCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k -7.347 + delta_h 23.505 #kJ/mol #Internal calculation + -analytic 7.769792E+2 1.2651382E-1 -4.0717685E+4 -2.8627656E+2 2.0351429E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 74rea/lan; Cp: 97sve/sho; V°: 97sve/sho; + +1.000F- + 1.000Mg+2 = MgF+ + -llnl_gamma 4.1 + log_k 1.149 + delta_h 3.388 #kJ/mol #97sve/sho + -analytic 9.305036E+2 1.4739446E-1 -5.2880884E+4 -3.3670964E+2 3.3093949E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO3- + 1.000Mg+2 = MgH2AsO3+ + -llnl_gamma 4.1 + log_k 1.674 + delta_h -21.477 #kJ/mol #Internal calculation + -analytic 6.4358587E+2 9.5687384E-2 -3.344971E+4 -2.342365E+2 1.8981183E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Mg+2 = MgH2AsO4+ + -llnl_gamma 4.1 + log_k 1.512 + delta_h -15.687 #kJ/mol #Internal calculation + -analytic 8.3847159E+2 1.2866674E-1 -4.6573309E+4 -3.0382206E+2 2.904498E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Mg+2 + 1.000H2PO4- = MgH2PO4+ + -llnl_gamma 4.1 + log_k 1.170 + delta_h 13.510 #kJ/mol #96bou + -analytic 9.8987559E+2 1.525131E-1 -5.3901944E+4 -3.5863715E+2 3.0254769E+6 + #References = LogK/DGf: 81tur/whi; DHf/DHr: 96bou; S°: Internal calculation; V°: Default value; + +1.000H2AsO4- + 1.000Mg+2 = MgHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.539 + delta_h 10.494 #kJ/mol #Internal calculation + -analytic 9.2236556E+2 1.4553155E-1 -4.9509414E+4 -3.3734707E+2 2.711604E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Mg+2 + 1.000H2PO4- = MgHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.303 + delta_h 16.152 #kJ/mol #76smi/mar + -analytic 9.8486594E+2 1.525131E-1 -5.4039945E+4 -3.5863715E+2 3.0254769E+6 + #References = LogK/DGf: 63tay/fra, 76smi/mar; DHf/DHr: 76smi/mar; S°: Internal calculation; V°: Default value; + +1.000Mg+2 + 1.000H2O = MgOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -11.681 + delta_h 62.834 #kJ/mol #Internal calculation + -analytic 2.435508E+2 3.4906997E-2 -1.7787625E+4 -8.7502059E+1 9.3682965E+5 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Mg+2 + 2.000H2PO4- = MgP2O7-2 + 1.000H2O + 2.000H+ + -llnl_gamma 4.7 + log_k -10.609 + delta_h 45.031 #kJ/mol #76smi/mar + -analytic 1.8187626E+3 2.8312577E-1 -1.0130344E+5 -6.6209214E+2 5.715108E+6 + #References = LogK/DGf: 76smi/mar; DHf/DHr: 76smi/mar; S°: Internal calculation; V°: Default value; + +1.000Mg+2 + 1.000H2PO4- = MgPO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -14.710 + delta_h 31.170 #kJ/mol #96bou + -analytic 1.0920963E+3 1.6933732E-1 -6.1181105E+4 -4.001966E+2 3.3929399E+6 + #References = LogK/DGf: 81tur/whi; DHf/DHr: 96bou; S°: Internal calculation; V°: Default value; + +1.000Mg+2 + 1.000SO4-2 = MgSO4 + -llnl_gamma 3.4 + log_k 2.230 + delta_h 5.860 #kJ/mol #76smi/mar + -analytic 1.6922933E+3 2.6688291E-1 -9.1845736E+4 -6.1481011E+2 5.3091773E+6 + #References = LogK/DGf: 76smi/mar; DHf/DHr: 76smi/mar; S°: Internal calculation; Cp: 97mcc/sho; V°: 97mcc/sho; + +1.000H2AsO4- + 1.000Mn+2 = MnAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -12.330 + delta_h 78.986 #kJ/mol #Internal calculation + -analytic 2.3867904E+2 3.2373438E-2 -1.328689E+4 -8.7779659E+1 9.8538805E+4 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cl- + 1.000Mn+2 = MnCl+ + -llnl_gamma 4.1 + log_k -0.126 + delta_h 19.022 #kJ/mol #97sve/sho + -analytic 8.5360276E+2 1.3944778E-1 -4.8024815E+4 -3.0980373E+2 2.8765919E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000F- + 1.000Mn+2 = MnF+ + -llnl_gamma 4.1 + log_k 0.920 + delta_h 2.479 #kJ/mol #97sve/sho + -analytic 8.8233139E+2 1.4187932E-1 -4.9330512E+4 -3.202196E+2 3.0317368E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO4- + 1.000Mn+2 = MnH2AsO4+ + -llnl_gamma 4.1 + log_k 1.006 + delta_h -2.373 #kJ/mol #Internal calculation + -analytic 8.5232998E+2 1.3468648E-1 -4.7596222E+4 -3.0908643E+2 2.9309634E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Mn+2 + 1.000H2PO4- = MnH2PO4+ + -llnl_gamma 4.1 + log_k 1.343 + #References = LogK/DGf: 79mat/spo; + #References = LogK/DGf: 79mat/spo; V°: Default value; + +1.000H2AsO4- + 1.000Mn+2 = MnHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.065 + delta_h 9.357 #kJ/mol #Internal calculation + -analytic 8.9132777E+2 1.4178862E-1 -4.7598059E+4 -3.2624407E+2 2.5998729E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Mn+2 + 1.000H2PO4- = MnHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.632 + #References = LogK/DGf: 79mat/spo; + #References = LogK/DGf: 79mat/spo; V°: Default value; + +1.000Mn+2 + 1.000H2O = MnO + 2.000H+ + -llnl_gamma 3.4 + log_k -22.195 + delta_h 122.917 #kJ/mol #97asho/sas + -analytic 2.6391741E+2 4.249812E-2 -1.8624121E+4 -9.7751419E+1 4.9443928E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Mn+2 + 2.000H2O = MnO2-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -48.274 + delta_h 235.076 #kJ/mol #97asho/sas + -analytic -1.0163249E+3 -1.6829842E-1 4.5018798E+4 3.6720843E+2 -3.680045E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Mn+2 + 1.000H2O = MnOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -10.613 + delta_h 60.303 #kJ/mol #97asho/sas + -analytic 1.9891301E+2 3.0037154E-2 -1.3547092E+4 -7.2431629E+1 5.4959243E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Mn+2 + 1.000H2PO4- = MnPO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -12.344 + #References = LogK/DGf: 79mat/spo; + #References = LogK/DGf: 79mat/spo; V°: Default value; + +1.000Mn+2 + 1.000SO4-2 = MnSO4 + -llnl_gamma 3.4 + log_k 1.993 + delta_h 9.555 #kJ/mol #97sve/sho + -analytic 1.6669915E+3 2.6400874E-1 -9.0477378E+4 -6.0575091E+2 5.2127865E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.33333333333333NH3 + 0.333333333333333N2 + 1.000H+ = N2H5+ + -llnl_gamma 4.1 + log_k -19.616 + delta_h 104.619 #kJ/mol #97asho/sas + -analytic 5.8563027E+1 -2.6409537E-3 -9.6379895E+3 -1.9202698E+1 2.1777513E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.33333333333333NH3 + 0.333333333333333N2 + 2.000H+ = N2H6+2 + -llnl_gamma 5.7 + log_k -20.643 + delta_h 95.382 #kJ/mol #97asho/sas + -analytic -9.7146654E+1 -2.8900934E-2 -1.478413E+3 3.7243242E+1 -1.8457957E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +0.666666666666667N2 + 0.666666666666667NO2- + 0.666666666666667H+ = N2O + 0.333333333333333H2O + -llnl_gamma 3.4 + log_k -7.654 + delta_h 42.826 #kJ/mol #01sch/sho + -analytic 1.7863969E+2 3.8081879E-2 -9.2432665E+3 -6.8377311E+1 2.2661515E+5 + #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho; + +0.666666666666667N2 + 0.666666666666667NO2- + 0.666666666666667H2O = N2O2-2 + 1.33333333333333H+ + -llnl_gamma 4.7 + log_k -53.671 + delta_h 257.189 #kJ/mol #97asho/sas + -analytic -1.0223894E+3 -1.6683336E-1 4.3874461E+4 3.6864883E+2 -3.6351903E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000Na+ + 2.000H2PO4- = Na2P2O7-2 + 1.000H2O + 2.000H+ + -llnl_gamma 4.7 + log_k -13.620 + #References = LogK/DGf: 76smi/mar; + #References = LogK/DGf: 76smi/mar; V°: Default value; + +1.000Al+3 + 1.000Na+ + 2.000H2O = NaAlO2 + 4.000H+ + -llnl_gamma 3.4 + log_k -23.631 + delta_h 190.348 #kJ/mol #95pok/hel + -analytic 7.0419419E+2 1.1134123E-1 -4.7487012E+4 -2.5312881E+2 2.1869214E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95pok/hel; S°: 95pok/hel; Cp: 95pok/hel; V°: 95pok/hel; + +1.000H2AsO4- + 1.000Na+ = NaAsO4-2 + 2.000H+ + -llnl_gamma 4.7 + log_k -13.867 + delta_h 87.299 #kJ/mol #Internal calculation + -analytic -3.4933341E+2 -7.1708066E-2 1.6125209E+4 1.2933599E+2 -1.535333E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000B(OH)3 + 1.000Na+ + 1.000H2O = NaB(OH)4 + 1.000H+ + -llnl_gamma 3.0 + log_k -8.977 + delta_h 13.466 #kJ/mol #95pok/sch + -analytic -2.9853208E+1 3.3203413E-3 2.8438652E+3 5.8780992E+0 -3.7313403E+5 + #References = LogK/DGf: 95pok/sch; DHf/DHr: Internal calculation; S°: 95pok/sch; Cp: 95pok/sch; V°: 95pok/sch; + +1.000Br- + 1.000Na+ = NaBr + -llnl_gamma 3.4 + log_k -1.369 + delta_h 8.228 #kJ/mol #97sve/sho + -analytic 7.7683714E+2 1.2166393E-1 -4.318765E+4 -2.8215325E+2 2.5371295E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Na+ = NaCO3- + 1.000H+ + -llnl_gamma 3.6 + log_k -9.057 + delta_h 32.452 #kJ/mol #Internal calculation + -analytic 8.7000767E+2 1.1461962E-1 -4.8239216E+4 -3.1451953E+2 2.3836494E+6 + #References = LogK/DGf: 90nor/plu; DHf/DHr: Internal calculation; S°: 13ste/ben; V°: Default value; + +1.000F- + 1.000Na+ = NaF + -llnl_gamma 3.4 + log_k -0.970 + delta_h 7.196 #kJ/mol #97sve/sho + -analytic 8.349296E+2 1.3086137E-1 -4.6137375E+4 -3.0331266E+2 2.6984991E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO3- + 1.000Na+ = NaH2AsO3 + -llnl_gamma 3.4 + log_k 0.273 + delta_h -8.134 #kJ/mol #Internal calculation + -analytic 5.4981154E+2 8.1312652E-2 -2.8352689E+4 -2.0026573E+2 1.4985828E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Na+ = NaH2AsO4 + -llnl_gamma 3.4 + log_k -1.788 + delta_h 9.245 #kJ/mol #Internal calculation + -analytic 7.4433644E+2 1.1409449E-1 -4.206536E+4 -2.6964583E+2 2.5038843E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Na+ + 1.000H2PO4- = NaH2PO4 + -llnl_gamma 3.4 + log_k 0.410 + #References = LogK/DGf: 97smi/mar; + #References = LogK/DGf: 97smi/mar; V°: Default value; + +1.000H2AsO4- + 1.000Na+ = NaHAsO4- + 1.000H+ + -llnl_gamma 3.6 + log_k -6.298 + delta_h 7.794 #kJ/mol #Internal calculation + -analytic 1.8757937E+2 2.0070146E-2 -1.1257017E+4 -6.8100531E+1 5.6937493E+5 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000HCO3- + 1.000Na+ = NaHCO3 + -llnl_gamma 3.4 + log_k -0.247 + delta_h 11.979 #kJ/mol #Internal calculation + -analytic 7.8588594E+2 1.1461962E-1 -4.319257E+4 -2.8380335E+2 2.3836494E+6 + #References = LogK/DGf: 90nor/plu; DHf/DHr: Internal calculation; S°: 13ste/ben; V°: Default value; + +1.000Na+ + 2.000H2PO4- = NaHP2O7-2 + 1.000H2O + 1.000H+ + -llnl_gamma 4.7 + log_k -7.010 + #References = LogK/DGf: 76smi/mar; + #References = LogK/DGf: 76smi/mar; V°: Default value; + +1.000Na+ + 1.000H2PO4- = NaHPO4- + 1.000H+ + -llnl_gamma 3.6 + log_k -6.340 + delta_h 34.940 #kJ/mol #97smi/mar + -analytic 8.9613811E+2 1.3295816E-1 -5.061644E+4 -3.2469905E+2 2.7641778E+6 + #References = LogK/DGf: 97smi/mar; DHf/DHr: 97smi/mar; S°: Internal calculation; V°: Default value; + +1.000I- + 1.000Na+ = NaI + -llnl_gamma 3.4 + log_k -1.553 + delta_h 6.654 #kJ/mol #97sve/sho + -analytic 6.9652453E+2 1.1039538E-1 -3.8647875E+4 -2.5339072E+2 2.2785916E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Na+ + 1.000H2O = NaOH + 1.000H+ + -llnl_gamma 3.4 + log_k -14.751 + delta_h 53.395 #kJ/mol #Internal calculation + -analytic 5.6334876E+2 8.5075501E-2 -3.4107556E+4 -2.0591888E+2 1.8192148E+6 + #References = LogK/DGf: 95pok/hel; DHf/DHr: Internal calculation; S°: 95pok/hel; Cp: 95pok/hel; V°: 95pok/hel; + +1.000Na+ + 2.000H2PO4- = NaP2O7-3 + 1.000H2O + 2.000H+ + -llnl_gamma 6.7 + log_k -15.519 + delta_h 38.336 #kJ/mol #76smi/mar + -analytic 1.722698E+3 2.6357083E-1 -9.6548904E+4 -6.2815404E+2 5.4538089E+6 + #References = LogK/DGf: 76smi/mar; DHf/DHr: 76smi/mar; S°: Internal calculation; V°: Default value; + +1.000Na+ + 1.000H2PO4- = NaPO4-2 + 2.000H+ + -llnl_gamma 4.7 + log_k -18.070 + #References = LogK/DGf: 97smi/mar; + #References = LogK/DGf: 97smi/mar; V°: Default value; + +1.000Na+ + 1.000SO4-2 = NaSO4- + -llnl_gamma 4.5 + log_k 0.936 + delta_h -2.788 #kJ/mol #Internal calculation + -analytic 9.358708E+2 1.4438495E-1 -5.3022649E+4 -3.3839614E+2 3.3063776E+6 + #References = LogK/DGf: 95pok/sch; DHf/DHr: Internal calculation; S°: 95pok/sch; Cp: 95pok/sch; V°: 95pok/sch; + +1.000Cl- + 1.000Nd+3 = NdCl+2 + -llnl_gamma 4.5 + log_k 0.321 + delta_h 14.723 #kJ/mol #Internal calculation + -analytic 8.1545635E+2 1.3290054E-1 -4.5700896E+4 -2.959651E+2 2.7439937E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Nd+3 = NdCl2+ + -llnl_gamma 4.5 + log_k 0.056 + delta_h 20.320 #kJ/mol #Internal calculation + -analytic 1.5608345E+3 2.5357847E-1 -8.5275485E+4 -5.6818794E+2 4.9403665E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Nd+3 = NdCl3 + -llnl_gamma 3.4 + log_k -0.283 + delta_h 14.733 #kJ/mol #95haa/sho + -analytic 2.2484686E+3 3.6383024E-1 -1.1928654E+5 -8.2107479E+2 6.6276816E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Nd+3 = NdCl4- + -llnl_gamma 3.6 + log_k -0.695 + delta_h -3.159 #kJ/mol #95haa/sho + -analytic 1.6636121E+3 2.8151179E-1 -8.1236994E+4 -6.1456541E+2 3.994219E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Nd+3 = NdCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.609 + delta_h -4.092 #kJ/mol #95haa/sho + -analytic 7.1584766E+2 1.1644076E-1 -3.5928831E+4 -2.6401012E+2 1.8319354E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000Nd+3 = NdF+2 + -llnl_gamma 5.7 + log_k 4.408 + delta_h 22.486 #kJ/mol #95haa/sho + -analytic 9.0700608E+2 1.4596778E-1 -5.0799572E+4 -3.2720315E+2 3.0141621E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000Nd+3 = NdF2+ + -llnl_gamma 4.1 + log_k 7.644 + delta_h 13.371 #kJ/mol #95haa/sho + -analytic 1.7189021E+3 2.7521607E-1 -9.3572231E+4 -6.2275063E+2 5.4656127E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000Nd+3 = NdF3 + -llnl_gamma 3.4 + log_k 10.000 + delta_h -8.064 #kJ/mol #95haa/sho + -analytic 2.4963871E+3 3.9902123E-1 -1.3185121E+5 -9.0812905E+2 7.4654683E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000Nd+3 = NdF4- + -llnl_gamma 3.6 + log_k 11.990 + delta_h -48.613 #kJ/mol #95haa/sho + -analytic 2.0115722E+3 3.2824571E-1 -9.923865E+4 -7.3716381E+2 5.2858774E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Nd+3 + 1.000H2PO4- = NdH2PO4+2 + -llnl_gamma 5.7 + log_k 1.103 + delta_h -5.272 #kJ/mol #95haa/sho + -analytic 8.4864766E+2 1.3506583E-1 -4.8254427E+4 -3.0743224E+2 3.0893002E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Nd+3 = NdHCO3+2 + -llnl_gamma 5.7 + log_k 1.862 + delta_h 9.057 #kJ/mol #95haa/sho + -analytic 8.6312092E+2 1.3775386E-1 -4.9329531E+4 -3.1183779E+2 3.0885476E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000NO3- + 1.000Nd+3 = NdNO3+2 + -llnl_gamma 5.7 + log_k 0.790 + delta_h -27.851 #kJ/mol #95haa/sho + -analytic 7.7708387E+2 1.2304454E-1 -4.3346102E+4 -2.8275638E+2 2.8504883E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Nd+3 + 1.000H2O = NdO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -17.064 + delta_h 154.131 #kJ/mol #95haa/sho + -analytic 2.3819228E+2 3.8116357E-2 -1.6751761E+4 -8.570707E+1 1.4594807E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Nd+3 + 2.000H2O = NdO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -37.059 + delta_h 278.717 #kJ/mol #95haa/sho + -analytic -1.6311882E+2 -3.0299566E-2 1.3119783E+2 6.0862948E+1 -1.417697E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Nd+3 + 2.000H2O = NdO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -26.358 + delta_h 230.105 #kJ/mol #95haa/sho + -analytic 2.4107809E+2 3.4321221E-2 -1.7125691E+4 -8.6887028E+1 -4.6513406E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Nd+3 + 1.000H2O = NdOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -8.121 + delta_h 83.126 #kJ/mol #95haa/sho + -analytic 1.7993266E+2 2.7345024E-2 -1.2939793E+4 -6.3642966E+1 4.1548299E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Nd+3 + 1.000SO4-2 = NdSO4+ + -llnl_gamma 4.1 + log_k 3.723 + delta_h 19.640 #kJ/mol #95haa/sho + -analytic 1.6353073E+3 2.5876186E-1 -8.8784189E+4 -5.9319153E+2 5.0547369E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000NO2- + 4.000H+ = NF3 + 2.000H2O + -llnl_gamma 3.4 + log_k -59.035 + delta_h 398.898 #kJ/mol #01sch/sho + -analytic 2.9348049E+3 4.6865606E-1 -1.8594797E+5 -1.0613021E+3 1.033171E+7 + #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho; + +1.000NH3 + 1.000H+ = NH4+ + -llnl_gamma 2.5 + log_k 9.241 + delta_h -51.750 #kJ/mol #97asho/sas + -analytic 3.7494408E+1 -1.5452368E-3 -6.9560062E+2 -1.1496355E+1 2.655499E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ni+2 + 4.000CN- = Ni(CN)4-2 + -llnl_gamma 4.7 + log_k 34.083 + delta_h -189.579 #kJ/mol #05gam/bug + -analytic 3.1157118E+3 4.8046739E-1 -1.6103564E+5 -1.1305335E+3 1.0015423E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; V°: Default value; + +1.000Ni+2 + 5.000CN- = Ni(CN)5-3 + -llnl_gamma 6.7 + log_k 33.337 + delta_h -203.321 #kJ/mol #05gam/bug + -analytic 3.8659541E+3 5.956038E-1 -2.0178816E+5 -1.4037206E+3 1.2446798E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; V°: Default value; + +1.000H2AsO4- + 1.000Ni+2 = NiAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -10.665 + delta_h 84.853 #kJ/mol #Internal calculation + -analytic 2.2480603E+2 2.9293092E-2 -1.2692869E+4 -8.1674589E+1 4.1399361E+4 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cl- + 1.000Ni+2 = NiCl+ + -llnl_gamma 4.1 + log_k 0.151 + delta_h 5.242 #kJ/mol #Internal calculation + -analytic 7.9675849E+2 1.2938975E-1 -4.4201147E+4 -2.8974022E+2 2.6676433E+6 + #References = LogK/DGf: 05gam/bug; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Ni+2 = NiCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k -6.056 + #References = LogK/DGf: 05gam/bug; + #References = LogK/DGf: 05gam/bug; V°: Default value; + +1.000F- + 1.000Ni+2 = NiF+ + -llnl_gamma 4.1 + log_k 1.501 + delta_h 13.990 #kJ/mol #05gam/bug + -analytic 8.7794739E+2 1.3998113E-1 -4.9222365E+4 -3.1775043E+2 2.9480287E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO4- + 1.000Ni+2 = NiH2AsO4+ + -llnl_gamma 4.1 + log_k 1.680 + delta_h -9.191 #kJ/mol #Internal calculation + -analytic 8.0557284E+2 1.2506729E-1 -4.4376502E+4 -2.9209319E+2 2.704456E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Ni+2 = NiHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.786 + delta_h 12.531 #kJ/mol #Internal calculation + -analytic 8.9542941E+2 1.4271702E-1 -4.783787E+4 -3.2756597E+2 2.5977159E+6 + #References = LogK/DGf: 05gam/bug; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Ni+2 + 2.000H2PO4- = NiHP2O7- + 1.000H2O + 1.000H+ + -llnl_gamma 3.6 + log_k -3.200 + #References = LogK/DGf: 05gam/bug; + #References = LogK/DGf: 05gam/bug; V°: Default value; + +1.000Ni+2 + 1.000H2PO4- = NiHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.091 + #References = LogK/DGf: 05gam/bug; + #References = LogK/DGf: 05gam/bug; V°: Default value; + +1.000Ni+2 + 1.000HS- = NiHS+ + -llnl_gamma 4.1 + log_k 5.251 + #References = LogK/DGf: 05gam/bug; + #References = LogK/DGf: 05gam/bug; V°: Default value; + +1.000NO3- + 1.000Ni+2 = NiNO3+ + -llnl_gamma 4.1 + log_k 0.551 + #References = LogK/DGf: 05gam/bug; + #References = LogK/DGf: 05gam/bug; V°: Default value; + +1.000Ni+2 + 1.000H2O = NiO + 2.000H+ + -llnl_gamma 3.4 + log_k -19.501 + delta_h 98.873 #kJ/mol #Internal calculation + -analytic 3.6026241E+2 5.7732513E-2 -2.4281238E+4 -1.3233624E+2 1.059672E+6 + #References = LogK/DGf: 12bla; DHf/DHr: Internal calculation; S°: 12coo/oli; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ni+2 + 1.000H2O = NiOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -9.501 + delta_h 35.577 #kJ/mol #Internal calculation + -analytic 2.3696944E+2 3.6212326E-2 -1.6157506E+4 -8.636598E+1 9.4514802E+5 + #References = LogK/DGf: 98ply/zha; DHf/DHr: Internal calculation; S°: 12coo/oli; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Ni+2 + 2.000H2PO4- = NiP2O7-2 + 1.000H2O + 2.000H+ + -llnl_gamma 4.7 + log_k -9.008 + delta_h 8.643 #kJ/mol #Internal calculation + -analytic 1.7906449E+3 2.8122558E-1 -9.819552E+4 -6.5385543E+2 5.6688658E+6 + #References = LogK/DGf: 05gam/bug; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value; + +1.000Ni+2 + 1.000SO4-2 = NiSO4 + -llnl_gamma 3.4 + log_k 2.420 + delta_h 10.150 #kJ/mol #05gam/bug + -analytic 1.7287472E+3 2.7178368E-1 -9.5601893E+4 -6.2662385E+2 5.6741115E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; V°: Default value; + +0.166666666666667N2 + 0.666666666666667NO2- + 0.666666666666667H+ = NO + 0.333333333333333H2O + -llnl_gamma 3.4 + log_k -7.261 + delta_h 54.740 #kJ/mol #01sch/sho + -analytic 5.4270966E+2 8.8266951E-2 -3.4476911E+4 -1.957306E+2 2.1042284E+6 + #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho; + +1.000CN- + 0.500O2 = OCN- + -llnl_gamma 3.5 + log_k 48.713 + delta_h -290.559 #kJ/mol #97asho/sas + -analytic -7.470346E+1 -1.2812853E-2 2.0195896E+4 2.5943932E+1 -4.175178E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000H2O = OH- + 1.000H+ + -llnl_gamma 3.5 + log_k -14.002 + delta_h 55.815 #kJ/mol #89cox/wag + -analytic -7.0195411E+2 -1.1273948E-1 3.6168089E+4 2.5360011E+2 -2.423262E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 97asho/sas; V°: 97asho/sas; + +2.000H2PO4- = P2O7-4 + 1.000H2O + 2.000H+ + -llnl_gamma 9.6 + log_k -17.810 + delta_h 32.478 #kJ/mol #Internal calculation + -analytic -1.5373765E+3 -2.4808173E-1 8.3161679E+4 5.5500874E+2 -5.2203742E+6 + #References = LogK/DGf: 92gre/fug; DHf/DHr: Internal calculation; S°: 82wag/eva; Cp: 97asho/sas; V°: 97asho/sas; + +1.000HCO3- + 1.000Pb+2 = Pb(CO3) + 1.000H+ + -llnl_gamma 3.4 + log_k -3.327 + delta_h 11.685 #kJ/mol #06bla/pia + -analytic 9.2698891E+2 1.4344226E-1 -5.1261042E+4 -3.371417E+2 2.9408009E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 06bla/pia; V°: Default value; + +2.000HCO3- + 1.000Pb+2 = Pb(CO3)2-2 + 2.000H+ + -llnl_gamma 4.7 + log_k -10.524 + #References = LogK/DGf: 06bla/pia; + #References = LogK/DGf: 06bla/pia; V°: Default value; + +1.000H2PO4- + 1.000Pb+2 = Pb(H2PO4)+ + -llnl_gamma 4.1 + log_k 1.500 + #References = LogK/DGf: 72anri; + #References = LogK/DGf: 72anri; V°: Default value; + +1.000Pb+2 + 2.000HS- = Pb(HS)2 + -llnl_gamma 3.4 + log_k 15.010 + delta_h -65.580 #kJ/mol #Internal calculation + -analytic 1.6254117E+3 2.5826405E-1 -8.6954283E+4 -5.8916053E+2 5.5187048E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Pb+2 + 3.000HS- = Pb(HS)3- + -llnl_gamma 3.6 + log_k 16.260 + delta_h -73.330 #kJ/mol #Internal calculation + -analytic 1.9733404E+3 3.1294593E-1 -1.0667492E+5 -7.1501176E+2 6.8140498E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Pb+2 + 4.000H2O = Pb(OH)4-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -38.904 + delta_h 197.475 #kJ/mol #Internal calculation + -analytic 5.0743539E+2 4.8227827E-2 -3.6287128E+4 -1.8195677E+2 9.9820342E+5 + #References = LogK/DGf: 01per/hef; DHf/DHr: Internal calculation; S°: 97cro; V°: Default value; + +1.000Pb+2 + 2.000SO4-2 = Pb(SO4)2-2 + -llnl_gamma 4.7 + log_k 3.470 + #References = LogK/DGf: 06bla/pia; + #References = LogK/DGf: 06bla/pia; V°: Default value; + +2.000Pb+2 + 1.000H2O = Pb2(OH)+3 + 1.000H+ + -llnl_gamma 8.2 + log_k -7.180 + #References = LogK/DGf: 99lot/och; + #References = LogK/DGf: 99lot/och; V°: Default value; + +4.000Pb+2 + 4.000H2O = Pb4(OH)4+4 + 4.000H+ + -llnl_gamma 11.6 + log_k -20.634 + delta_h 82.038 #kJ/mol #Internal calculation + -analytic 1.3235532E+3 1.9196939E-1 -7.6329308E+4 -4.8106871E+2 3.9966443E+6 + #References = LogK/DGf: 99lot/och; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value; + +6.000Pb+2 + 8.000H2O = Pb6(OH)8+4 + 8.000H+ + -llnl_gamma 11.6 + log_k -42.688 + delta_h 192.158 #kJ/mol #Internal calculation + -analytic 2.0388889E+3 2.8811107E-1 -1.2045783E+5 -7.3992355E+2 5.994328E+6 + #References = LogK/DGf: 99lot/och; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value; + +1.000H2AsO4- + 1.000Pb+2 = PbAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -11.735 + delta_h 95.026 #kJ/mol #Internal calculation + -analytic 3.5533311E+2 5.2767108E-2 -2.0155818E+4 -1.2948352E+2 4.6229891E+5 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cl- + 1.000Pb+2 = PbCl+ + -llnl_gamma 4.1 + log_k 1.440 + delta_h 4.318 #kJ/mol #Internal calculation + -analytic 8.6381866E+2 1.4020171E-1 -4.7427207E+4 -3.1399054E+2 2.8304505E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +2.000Cl- + 1.000Pb+2 = PbCl2 + -llnl_gamma 3.4 + log_k 2.000 + delta_h 7.948 #kJ/mol #Internal calculation + -analytic 1.5426169E+3 2.4867155E-1 -8.4545453E+4 -5.6074042E+2 5.0068443E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +3.000Cl- + 1.000Pb+2 = PbCl3- + -llnl_gamma 3.6 + log_k 1.690 + delta_h 7.811 #kJ/mol #Internal calculation + -analytic 1.7729993E+3 2.865683E-1 -9.7270049E+4 -6.448192E+2 5.7832948E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +4.000Cl- + 1.000Pb+2 = PbCl4-2 + -llnl_gamma 4.7 + log_k 1.400 + delta_h 1.324 #kJ/mol #Internal calculation + -analytic 1.7059874E+3 2.7716686E-1 -9.3612476E+4 -6.2096082E+2 5.6251873E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000F- + 1.000Pb+2 = PbF+ + -llnl_gamma 4.1 + log_k 2.270 + delta_h -4.055 #kJ/mol #Internal calculation + -analytic 8.7137062E+2 1.3980107E-1 -4.7875203E+4 -3.1641801E+2 2.9110495E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +2.000F- + 1.000Pb+2 = PbF2 + -llnl_gamma 3.4 + log_k 3.010 + delta_h -8.880 #kJ/mol #Internal calculation + -analytic 1.7070306E+3 2.7307779E-1 -9.3362198E+4 -6.2056351E+2 5.6219366E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO3- + 1.000Pb+2 = PbH2AsO3+ + -llnl_gamma 4.1 + log_k 5.172 + delta_h -20.319 #kJ/mol #Internal calculation + -analytic 7.3145269E+2 1.1407821E-1 -3.7319588E+4 -2.6618197E+2 2.0914377E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Pb+2 = PbH2AsO4+ + -llnl_gamma 4.1 + log_k 1.534 + delta_h 6.559 #kJ/mol #Internal calculation + -analytic 9.3632249E+2 1.4861231E-1 -5.2073502E+4 -3.3932426E+2 3.1285274E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2PO4- + 1.000Pb+2 = PbH2PO4+ + -llnl_gamma 4.1 + log_k -1.500 + #References = LogK/DGf: 74nri; + #References = LogK/DGf: 74nri; V°: Default value; + +1.000H2AsO4- + 1.000Pb+2 = PbHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.166 + delta_h 11.030 #kJ/mol #Internal calculation + -analytic 8.6079462E+2 1.356431E-1 -4.6327365E+4 -3.1465411E+2 2.5397679E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000HCO3- + 1.000Pb+2 = PbHCO3+ + -llnl_gamma 4.1 + log_k 3.443 + #References = LogK/DGf: 89mar/smi; + #References = LogK/DGf: 89mar/smi; V°: Default value; + +1.000H2PO4- + 1.000Pb+2 = PbHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.105 + #References = LogK/DGf: 72anri, 76smi/mar; + #References = LogK/DGf: 72anri, 76smi/mar; V°: Default value; + +1.000Pb+2 + 1.000H2O = PbO + 2.000H+ + -llnl_gamma 3.4 + log_k -16.951 + delta_h 97.824 #kJ/mol #Internal calculation + -analytic 1.8259665E+2 2.7874046E-2 -1.2184514E+4 -6.7986728E+1 1.1000287E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Pb+2 + 1.000H2O = PbOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -7.511 + delta_h 4.021 #kJ/mol #Internal calculation + -analytic 8.5257852E+1 1.1377634E-2 -4.2238231E+3 -3.3591773E+1 1.0012203E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000H2PO4- + 1.000Pb+2 = PbP2O7-2 + 1.000H2O + 2.000H+ + -llnl_gamma 4.7 + log_k -9.478 + #References = LogK/DGf: 82wag/eva; + #References = LogK/DGf: 82wag/eva; V°: Default value; + +1.000Pb+2 + 1.000SO4-2 = PbSO4 + -llnl_gamma 3.4 + log_k 2.820 + delta_h 6.860 #kJ/mol #Internal calculation + -analytic 1.70316E+3 2.6612736E-1 -9.449375E+4 -6.1682668E+2 5.6487431E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 06bla/pia; V°: Default value; + +1.000Pd+2 + 2.000SO4-2 = Pd(SO4)2-2 + -llnl_gamma 4.7 + log_k 4.543 + delta_h 13.311 #kJ/mol #98sas/sho + -analytic 1.832795E+3 2.8730487E-1 -1.0245499E+5 -6.6270289E+2 6.1815203E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Pd+2 + 3.000SO4-2 = Pd(SO4)3-4 + -llnl_gamma 9.6 + log_k 6.330 + delta_h 22.791 #kJ/mol #98sas/sho + -analytic 2.0039129E+3 3.1048858E-1 -1.1510724E+5 -7.2128643E+2 7.1730748E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Cl- + 1.000Pd+2 = PdCl+ + -llnl_gamma 4.1 + log_k 6.112 + delta_h -30.306 #kJ/mol #98sas/sho + -analytic 8.1838728E+2 1.3409366E-1 -4.3614989E+4 -2.9786625E+2 2.7628525E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +2.000Cl- + 1.000Pd+2 = PdCl2 + -llnl_gamma 3.4 + log_k 10.728 + delta_h -63.428 #kJ/mol #98sas/sho + -analytic 1.6134783E+3 2.6312616E-1 -8.5772393E+4 -5.8778955E+2 5.4160873E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +3.000Cl- + 1.000Pd+2 = PdCl3- + -llnl_gamma 3.6 + log_k 13.138 + delta_h -96.181 #kJ/mol #98sas/sho + -analytic 1.6089528E+3 2.6370202E-1 -8.5837979E+4 -5.8634035E+2 5.7181439E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +4.000Cl- + 1.000Pd+2 = PdCl4-2 + -llnl_gamma 4.7 + log_k 15.138 + delta_h -142.184 #kJ/mol #98sas/sho + -analytic 1.5764809E+3 2.5922264E-1 -8.3560665E+4 -5.7571001E+2 5.8839186E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Pd+2 + 1.000H2O = PdO + 2.000H+ + -llnl_gamma 3.4 + log_k -2.184 + delta_h 6.074 #kJ/mol #98sas/sho + -analytic 2.9119088E+2 4.7651938E-2 -1.4350767E+4 -1.0777241E+2 6.4237875E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Pd+2 + 1.000H2O = PdOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -0.989 + delta_h 6.864 #kJ/mol #98sas/sho + -analytic 1.9846565E+2 3.0793354E-2 -1.0840088E+4 -7.2242887E+1 5.7624594E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Pd+2 + 1.000SO4-2 = PdSO4 + -llnl_gamma 3.4 + log_k 2.477 + delta_h 5.546 #kJ/mol #98sas/sho + -analytic 1.6703449E+3 2.6532341E-1 -9.0413222E+4 -6.0720656E+2 5.2239121E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000F- + 1.000H2PO4- = PO3F-2 + 1.000H2O + -llnl_gamma 4.7 + log_k -1.180 + #References = LogK/DGf: 82wag/eva; + #References = LogK/DGf: 82wag/eva; V°: Default value; + +1.000H2PO4- = PO4-3 + 2.000H+ + -llnl_gamma 4.0 + log_k -19.560 + delta_h 18.200 #kJ/mol #89cox/wag + -analytic -1.4841595E+3 -2.40379E-1 8.1179531E+4 5.3408042E+2 -5.1163686E+6 + #References = LogK/DGf: 89cox/wag; DHf/DHr: 89cox/wag; S°: Internal calculation; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cl- + 1.000Pr+3 = PrCl+2 + -llnl_gamma 5.7 + log_k 0.321 + delta_h 14.599 #kJ/mol #95haa/sho + -analytic 8.2254301E+2 1.3443941E-1 -4.6166589E+4 -2.9856825E+2 2.7846877E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Pr+3 = PrCl2+ + -llnl_gamma 4.1 + log_k 0.056 + delta_h 20.070 #kJ/mol #95haa/sho + -analytic 1.5750449E+3 2.563597E-1 -8.6405665E+4 -5.7323523E+2 5.050608E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Pr+3 = PrCl3 + -llnl_gamma 3.4 + log_k -0.283 + delta_h 14.109 #kJ/mol #95haa/sho + -analytic 2.275443E+3 3.6890619E-1 -1.2146741E+5 -8.306044E+2 6.8416809E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Pr+3 = PrCl4- + -llnl_gamma 3.6 + log_k -0.695 + delta_h -4.157 #kJ/mol #95haa/sho + -analytic 1.7182082E+3 2.9070183E-1 -8.5507347E+4 -6.3375192E+2 4.3909077E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Pr+3 = PrCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.756 + delta_h -3.380 #kJ/mol #95haa/sho + -analytic 7.2138296E+2 1.1758338E-1 -3.6202729E+4 -2.6611711E+2 1.8416874E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000Pr+3 = PrF+2 + -llnl_gamma 5.7 + log_k 4.262 + delta_h 23.448 #kJ/mol #95haa/sho + -analytic 9.1398371E+2 1.4748891E-1 -5.131259E+4 -3.2975248E+2 3.0542579E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000Pr+3 = PrF2+ + -llnl_gamma 4.1 + log_k 7.424 + delta_h 14.875 #kJ/mol #95haa/sho + -analytic 1.7346569E+3 2.7829505E-1 -9.4856483E+4 -6.2834975E+2 5.5784545E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000Pr+3 = PrF3 + -llnl_gamma 3.4 + log_k 9.780 + delta_h -6.684 #kJ/mol #95haa/sho + -analytic 2.5234912E+3 4.0409706E-1 -1.3413665E+5 -9.1765819E+2 7.6794616E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000Pr+3 = PrF4- + -llnl_gamma 3.6 + log_k 11.697 + delta_h -47.314 #kJ/mol #95haa/sho + -analytic 2.4721985E+3 3.9032509E-1 -1.2770247E+5 -9.0092257E+2 7.174863E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000H2PO4- + 1.000Pr+3 = PrH2PO4+2 + -llnl_gamma 5.7 + log_k 1.183 + delta_h -6.015 #kJ/mol #95haa/sho + -analytic 8.5579111E+2 1.3661523E-1 -4.8692969E+4 -3.1006558E+2 3.1303163E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Pr+3 = PrHCO3+2 + -llnl_gamma 5.7 + log_k 1.936 + delta_h -13.317 #kJ/mol #95haa/sho + -analytic 8.4631902E+2 1.350292E-1 -4.7807504E+4 -3.0679259E+2 3.0973152E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000NO3- + 1.000Pr+3 = PrNO3+2 + -llnl_gamma 5.7 + log_k 0.655 + delta_h -27.588 #kJ/mol #95haa/sho + -analytic 7.8435293E+2 1.2461399E-1 -4.3847158E+4 -2.8544811E+2 2.8921306E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Pr+3 + 1.000H2O = PrO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -17.284 + delta_h 155.136 #kJ/mol #95haa/sho + -analytic 2.3729949E+2 3.8289818E-2 -1.6589158E+4 -8.5554282E+1 1.1907844E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Pr+3 + 2.000H2O = PrO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -37.573 + delta_h 281.272 #kJ/mol #95haa/sho + -analytic -1.6354321E+2 -3.00551E-2 1.3562404E+2 6.0869811E+1 -1.4348912E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Pr+3 + 2.000H2O = PrO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -26.578 + delta_h 230.986 #kJ/mol #95haa/sho + -analytic 2.4796025E+2 3.5075905E-2 -1.7372222E+4 -8.9468671E+1 -4.7509796E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Pr+3 + 1.000H2O = PrOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -8.268 + delta_h 83.714 #kJ/mol #95haa/sho + -analytic 1.7910838E+2 2.7507621E-2 -1.2763523E+4 -6.3508715E+1 3.8933027E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Pr+3 + 1.000SO4-2 = PrSO4+ + -llnl_gamma 4.1 + log_k -3.607 + delta_h 61.106 #kJ/mol #95haa/sho + -analytic 1.6468274E+3 2.6102526E-1 -9.1474449E+4 -5.9754525E+2 5.0788508E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Pt+2 + 2.000SO4-2 = Pt(SO4)2-2 + -llnl_gamma 4.7 + log_k 4.858 + delta_h 11.138 #kJ/mol #98sas/sho + -analytic 1.8256106E+3 2.8625795E-1 -1.0194701E+5 -6.6013009E+2 6.1585564E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Pt+2 + 3.000SO4-2 = Pt(SO4)3-4 + -llnl_gamma 9.6 + log_k 6.242 + delta_h 22.544 #kJ/mol #98sas/sho + -analytic 1.9956555E+3 3.0926494E-1 -1.1461862E+5 -7.1836054E+2 7.1424438E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Cl- + 1.000Pt+2 = PtCl+ + -llnl_gamma 4.1 + log_k 8.692 + delta_h -45.782 #kJ/mol #98sas/sho + -analytic 8.1368089E+2 1.3336855E-1 -4.2477924E+4 -2.9625054E+2 2.7353877E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +2.000Cl- + 1.000Pt+2 = PtCl2 + -llnl_gamma 3.4 + log_k 15.515 + delta_h -92.745 #kJ/mol #98sas/sho + -analytic 1.6086577E+3 2.6251361E-1 -8.3744187E+4 -5.863356E+2 5.3618039E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +3.000Cl- + 1.000Pt+2 = PtCl3- + -llnl_gamma 3.6 + log_k 18.526 + delta_h -130.801 #kJ/mol #98sas/sho + -analytic 1.5878896E+3 2.6017069E-1 -8.2562327E+4 -5.7909277E+2 5.5922158E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +4.000Cl- + 1.000Pt+2 = PtCl4-2 + -llnl_gamma 4.7 + log_k 20.057 + delta_h -177.245 #kJ/mol #98sas/sho + -analytic 1.5484256E+3 2.5438282E-1 -7.970325E+4 -5.6619741E+2 5.7008538E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Pt+2 + 1.000H2O = PtO + 2.000H+ + -llnl_gamma 3.4 + log_k 4.435 + delta_h -32.955 #kJ/mol #98sas/sho + -analytic 3.0248248E+2 4.970448E-2 -1.3165226E+4 -1.1185901E+2 7.1803995E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Pt+2 + 1.000H2O = PtOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k 2.463 + delta_h -13.841 #kJ/mol #98sas/sho + -analytic 2.0903797E+2 3.2408781E-2 -1.0630587E+4 -7.5961331E+1 6.5597033E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Pt+2 + 1.000SO4-2 = PtSO4 + -llnl_gamma 3.4 + log_k 2.990 + delta_h 2.368 #kJ/mol #98sas/sho + -analytic 1.671333E+3 2.6568475E-1 -9.0259416E+4 -6.076424E+2 5.2221217E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Br- + 1.000Rb+ = RbBr + -llnl_gamma 3.4 + log_k -1.217 + delta_h 13.931 #kJ/mol #97sve/sho + -analytic 6.493888E+2 1.0249979E-1 -3.5678675E+4 -2.3605258E+2 2.008785E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cl- + 1.000Rb+ = RbCl + -llnl_gamma 3.4 + log_k -0.947 + delta_h 13.180 #kJ/mol #97sve/sho + -analytic 6.4893355E+2 1.0345472E-1 -3.5313843E+4 -2.3619228E+2 1.9698829E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000F- + 1.000Rb+ = RbF + -llnl_gamma 3.4 + log_k 1.000 + delta_h 1.899 #kJ/mol #97sve/sho + -analytic 7.2298773E+2 1.1414094E-1 -3.888063E+4 -2.6290417E+2 2.2158183E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000I- + 1.000Rb+ = RbI + -llnl_gamma 3.4 + log_k -0.960 + delta_h 7.975 #kJ/mol #97sve/sho + -analytic 5.9916358E+2 9.5931008E-2 -3.2537894E+4 -2.1835591E+2 1.8413791E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Rb+ + 1.000H2O = RbOH + 1.000H+ + -llnl_gamma 3.4 + log_k -14.205 + delta_h 64.213 #kJ/mol #97asho/sas + -analytic 2.2766071E+1 1.618384E-4 -3.0743368E+3 -9.7533177E+0 -2.2881424E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Rh+3 + 2.000SO4-2 = Rh(SO4)2- + -llnl_gamma 3.6 + log_k 2.131 + delta_h 67.868 #kJ/mol #98sas/sho + -analytic 2.5513074E+3 4.0341082E-1 -1.4205323E+5 -9.2337344E+2 8.1624604E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Rh+2 + 2.000SO4-2 = Rh(SO4)2-2 + -llnl_gamma 4.7 + log_k 4.513 + delta_h 12.231 #kJ/mol #98sas/sho + -analytic 1.8024932E+3 2.8181216E-1 -1.009668E+5 -6.5150595E+2 6.1115247E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Rh+3 + 3.000SO4-2 = Rh(SO4)3-3 + -llnl_gamma 6.7 + log_k 1.969 + delta_h 108.811 #kJ/mol #98sas/sho + -analytic 2.7847149E+3 4.3682783E-1 -1.5921278E+5 -1.0036905E+3 9.296724E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Rh+2 + 3.000SO4-2 = Rh(SO4)3-4 + -llnl_gamma 9.6 + log_k 6.110 + delta_h 22.050 #kJ/mol #98sas/sho + -analytic 1.973939E+3 3.0503986E-1 -1.1363504E+5 -7.1026833E+2 7.0999265E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Cl- + 1.000Rh+2 = RhCl+ + -llnl_gamma 4.1 + log_k -0.207 + delta_h 3.515 #kJ/mol #98sas/sho + -analytic 7.9942098E+2 1.3016799E-1 -4.4358864E+4 -2.9094996E+2 2.6916782E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Cl- + 1.000Rh+3 = RhCl+2 + -llnl_gamma 5.7 + log_k 2.022 + delta_h -0.348 #kJ/mol #98sas/sho + -analytic 8.3282981E+2 1.3629335E-1 -4.6668187E+4 -3.0224243E+2 2.93002E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +2.000Cl- + 1.000Rh+3 = RhCl2+ + -llnl_gamma 4.1 + log_k 3.303 + delta_h -11.813 #kJ/mol #98sas/sho + -analytic 1.6310643E+3 2.6553912E-1 -8.9750896E+4 -5.933253E+2 5.5326373E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +2.000Cl- + 1.000Rh+2 = RhCl2 + -llnl_gamma 3.4 + log_k -0.772 + delta_h -3.394 #kJ/mol #98sas/sho + -analytic 1.592734E+3 2.5933545E-1 -8.7318037E+4 -5.8080651E+2 5.2630806E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +3.000Cl- + 1.000Rh+3 = RhCl3 + -llnl_gamma 3.4 + log_k 3.338 + delta_h -32.382 #kJ/mol #98sas/sho + -analytic 2.3666082E+3 3.8724948E-1 -1.2704087E+5 -8.6422958E+2 7.6313648E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +3.000Cl- + 1.000Rh+2 = RhCl3- + -llnl_gamma 3.6 + log_k -2.093 + delta_h -20.215 #kJ/mol #98sas/sho + -analytic 1.5502361E+3 2.5286135E-1 -8.5900102E+4 -5.6586836E+2 5.3864651E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +4.000Cl- + 1.000Rh+3 = RhCl4- + -llnl_gamma 3.6 + log_k 3.300 + delta_h -72.492 #kJ/mol #98sas/sho + -analytic 2.3207293E+3 3.7507356E-1 -1.2284792E+5 -8.4908606E+2 7.4479114E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +4.000Cl- + 1.000Rh+2 = RhCl4-2 + -llnl_gamma 4.7 + log_k -3.297 + delta_h -56.417 #kJ/mol #98sas/sho + -analytic 1.4969138E+3 2.444351E-1 -8.2503761E+4 -5.4840133E+2 5.3881248E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Rh+3 + 1.000H2O = RhO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -5.402 + delta_h 75.962 #kJ/mol #98sas/sho + -analytic 2.4708519E+2 4.0026999E-2 -1.4473707E+4 -8.8962661E+1 3.7836874E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Rh+2 + 1.000H2O = RhO + 2.000H+ + -llnl_gamma 3.4 + log_k -15.950 + delta_h 81.032 #kJ/mol #98sas/sho + -analytic 3.1405806E+2 5.1150083E-2 -2.0383153E+4 -1.1576781E+2 8.5046889E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Rh+2 + 1.000H2O = RhOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -7.835 + delta_h 43.198 #kJ/mol #98sas/sho + -analytic 2.2356249E+2 3.3738144E-2 -1.5117932E+4 -8.0753274E+1 8.0606176E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Rh+3 + 1.000H2O = RhOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -2.499 + delta_h 42.178 #kJ/mol #98sas/sho + -analytic 1.9684414E+2 3.0495179E-2 -1.2853102E+4 -6.9750442E+1 6.4600168E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Rh+3 + 1.000SO4-2 = RhSO4+ + -llnl_gamma 4.1 + log_k 1.560 + delta_h 31.110 #kJ/mol #98sas/sho + -analytic 1.6670619E+3 2.642195E-1 -9.1392176E+4 -6.0470209E+2 5.2045442E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Rh+2 + 1.000SO4-2 = RhSO4 + -llnl_gamma 3.4 + log_k 2.477 + delta_h 4.798 #kJ/mol #98sas/sho + -analytic 1.6662208E+3 2.6432319E-1 -9.0242269E+4 -6.0563896E+2 5.2212441E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+3 + 2.000SO4-2 = Ru(SO4)2- + -llnl_gamma 3.6 + log_k 2.710 + delta_h 64.563 #kJ/mol #98sas/sho + -analytic 2.5456446E+3 4.0235711E-1 -1.41287E+5 -9.2146323E+2 8.0966263E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+2 + 2.000SO4-2 = Ru(SO4)2-2 + -llnl_gamma 4.7 + log_k 4.147 + delta_h 14.572 #kJ/mol #98sas/sho + -analytic 1.8095619E+3 2.8292403E-1 -1.0145925E+5 -6.5406993E+2 6.1319114E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+3 + 3.000SO4-2 = Ru(SO4)3-3 + -llnl_gamma 6.7 + log_k 2.328 + delta_h 106.761 #kJ/mol #98sas/sho + -analytic 2.7804944E+3 4.3599172E-1 -1.5859043E+5 -1.0023035E+3 9.235339E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+2 + 3.000SO4-2 = Ru(SO4)3-4 + -llnl_gamma 9.6 + log_k 5.304 + delta_h 27.151 #kJ/mol #98sas/sho + -analytic 1.9783259E+3 3.0571737E-1 -1.1412874E+5 -7.1183657E+2 7.1124813E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Cl- + 1.000Ru+2 = RuCl+ + -llnl_gamma 4.1 + log_k -0.493 + delta_h 5.645 #kJ/mol #98sas/sho + -analytic 8.0085686E+2 1.3040388E-1 -4.4592021E+4 -2.9141439E+2 2.7040459E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Cl- + 1.000Ru+3 = RuCl+2 + -llnl_gamma 5.7 + log_k 2.183 + delta_h -1.019 #kJ/mol #98sas/sho + -analytic 8.4565856E+2 1.3854402E-1 -4.7776368E+4 -3.0665568E+2 3.0454602E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +2.000Cl- + 1.000Ru+3 = RuCl2+ + -llnl_gamma 4.1 + log_k 3.779 + delta_h -14.033 #kJ/mol #98sas/sho + -analytic 1.6644237E+3 2.7145897E-1 -9.2650509E+4 -6.0479587E+2 5.8402547E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +2.000Cl- + 1.000Ru+2 = RuCl2 + -llnl_gamma 3.4 + log_k -1.293 + delta_h 0.824 #kJ/mol #98sas/sho + -analytic 1.5955207E+3 2.5972086E-1 -8.7828073E+4 -5.8164465E+2 5.2953048E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +3.000Cl- + 1.000Ru+3 = RuCl3 + -llnl_gamma 3.4 + log_k 4.335 + delta_h -37.199 #kJ/mol #98sas/sho + -analytic 2.4332537E+3 3.9886877E-1 -1.3271282E+5 -8.8718139E+2 8.2272763E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +3.000Cl- + 1.000Ru+2 = RuCl3- + -llnl_gamma 3.6 + log_k -2.790 + delta_h -13.870 #kJ/mol #98sas/sho + -analytic 1.5591329E+3 2.5444943E-1 -8.6909466E+4 -5.6886182E+2 5.4510013E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +4.000Cl- + 1.000Ru+3 = RuCl4- + -llnl_gamma 3.6 + log_k 4.194 + delta_h -75.975 #kJ/mol #98sas/sho + -analytic 2.422649E+3 3.9314942E-1 -1.3186961E+5 -8.8412883E+2 8.386198E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +4.000Cl- + 1.000Ru+2 = RuCl4-2 + -llnl_gamma 4.7 + log_k -4.140 + delta_h -47.364 #kJ/mol #98sas/sho + -analytic 1.5103603E+3 2.4688837E-1 -8.4007718E+4 -5.5288768E+2 5.4880936E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +5.000Cl- + 1.000Ru+3 = RuCl5-2 + -llnl_gamma 4.7 + log_k 3.907 + delta_h -165.659 #kJ/mol #98sas/sho + -analytic 2.440593E+3 3.9395171E-1 -1.3121559E+5 -8.9436264E+2 8.8003351E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +6.000Cl- + 1.000Ru+3 = RuCl6-3 + -llnl_gamma 6.7 + log_k 3.525 + delta_h -265.789 #kJ/mol #98sas/sho + -analytic 2.3986671E+3 3.8299613E-1 -1.2423733E+5 -8.8470391E+2 8.5785132E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+3 + 1.000H2O = RuO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -3.511 + delta_h 65.666 #kJ/mol #98sas/sho + -analytic 2.3278218E+2 3.7687648E-2 -1.2698857E+4 -8.3997096E+1 2.5852116E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+2 + 1.000H2O = RuO + 2.000H+ + -llnl_gamma 3.4 + log_k -15.400 + delta_h 78.642 #kJ/mol #98sas/sho + -analytic 3.0726734E+2 4.9945697E-2 -1.9739908E+4 -1.1331861E+2 8.0439886E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+2 + 1.000H2O = RuOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -7.557 + delta_h 42.231 #kJ/mol #98sas/sho + -analytic 2.1465798E+2 3.2412844E-2 -1.4399221E+4 -7.7600316E+1 7.496886E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+3 + 1.000H2O = RuOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -2.235 + delta_h 40.921 #kJ/mol #98sas/sho + -analytic 1.8359445E+2 2.8310258E-2 -1.1623699E+4 -6.5172418E+1 5.3164471E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+3 + 1.000SO4-2 = RuSO4+ + -llnl_gamma 4.1 + log_k 2.066 + delta_h 28.223 #kJ/mol #98sas/sho + -analytic 1.6577992E+3 2.6264434E-1 -9.0447764E+4 -6.0149254E+2 5.1270885E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000Ru+2 + 1.000SO4-2 = RuSO4 + -llnl_gamma 3.4 + log_k 2.403 + delta_h 5.341 #kJ/mol #98sas/sho + -analytic 1.6653862E+3 2.6410257E-1 -9.0243637E+4 -6.0530093E+2 5.2208168E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +1.000HS- = S-2 + 1.000H+ + -llnl_gamma 5.0 + log_k -17.100 + delta_h 73.277 #kJ/mol #Internal calculation + -analytic 7.5990577E+2 1.0332409E-1 -4.4623962E+4 -2.7564897E+2 2.1275005E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; V°: Default value; + +1.500HS- + 0.250S2O3-2 = S2-2 + 0.750H2O + -llnl_gamma 4.7 + log_k -3.332 + delta_h 8.189 #kJ/mol #04chi + -analytic -6.7494608E+1 -8.3051219E-3 3.5841897E+3 2.3253269E+1 -2.5968306E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 88sho/hel; V°: 88sho/hel; + +2.000SO3-2 + 2.000H+ = S2O5-2 + 1.000H2O + -llnl_gamma 4.7 + log_k 12.851 + delta_h 2.605 #kJ/mol #Internal calculation + -analytic 1.4398326E+3 2.3207016E-1 -7.9779598E+4 -5.1891599E+2 4.9275901E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; Cp: 97asho/sas; V°: 97asho/sas; + +2.000HS- + 0.500S2O3-2 + 1.000H+ = S3-2 + 1.500H2O + -llnl_gamma 4.7 + log_k 7.905 + delta_h -44.062 #kJ/mol #04chi + -analytic 6.0944351E+2 1.0131316E-1 -3.1252624E+4 -2.2227278E+2 2.0513662E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 88sho/hel; V°: 88sho/hel; + +1.000S2O4-2 + 1.000SO3-2 + 2.000H+ = S3O6-2 + 1.000H2O + -llnl_gamma 4.7 + log_k 18.882 + delta_h -68.607 #kJ/mol #97asho/sas + -analytic 1.3915088E+3 2.2410736E-1 -7.344261E+4 -5.0366254E+2 4.7259086E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.500HS- + 0.750S2O3-2 + 2.000H+ = S4-2 + 2.250H2O + -llnl_gamma 4.7 + log_k 18.039 + delta_h -90.143 #kJ/mol #04chi + -analytic 1.2851749E+3 2.108594E-1 -6.6321358E+4 -4.674034E+2 4.3556807E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 88sho/hel; V°: 88sho/hel; + +1.000S2O3-2 + 1.000S2O4-2 + 2.000H+ = S4O6-2 + 1.000H2O + -llnl_gamma 4.7 + log_k 27.057 + delta_h -104.283 #kJ/mol #97asho/sas + -analytic 1.4881486E+3 2.3891761E-1 -7.6989541E+4 -5.3794071E+2 5.066786E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +3.000HS- + 1.000S2O3-2 + 3.000H+ = S5-2 + 3.000H2O + -llnl_gamma 4.7 + log_k 27.953 + delta_h -134.964 #kJ/mol #04chi + -analytic 1.9639823E+3 3.2084145E-1 -1.0162344E+5 -7.1364456E+2 6.6692789E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 88sho/hel; V°: 88sho/hel; + +2.500S2O3-2 + 3.000H+ = S5O6-2 + 1.500H2O + -llnl_gamma 4.7 + log_k 0.873 + delta_h 26.266 #kJ/mol #97asho/sas + -analytic 2.0689312E+3 3.3258469E-1 -1.1610663E+5 -7.5037952E+2 7.01997E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97asho/sas; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +4.000HS- + 2.000Sb(OH)3 + 2.000H+ = Sb2S4-2 + 6.000H2O + -llnl_gamma 4.7 + log_k 43.527 + delta_h -258.255 #kJ/mol #Internal calculation + -analytic 1.0090656E+3 1.8217565E-1 -3.7210477E+4 -3.7419458E+2 2.744198E+6 + #References = LogK/DGf: 05bes/app; DHf/DHr: Internal calculation; S°: 05bes/app; Cp: 05bes/app; V°: 05bes/app; + +1.000CN- + 0.500HS- + 0.250S2O3-2 + 1.000H+ = SCN- + 0.750H2O + -llnl_gamma 3.5 + log_k 23.307 + delta_h -117.402 #kJ/mol #97asho/sas + -analytic 7.0313314E+2 1.1369087E-1 -3.2819997E+4 -2.5482736E+2 2.3920376E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Sc+3 + 1.000H2O = ScO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -9.734 + delta_h 106.303 #kJ/mol #97asho/sas + -analytic 2.0996003E+2 3.4063531E-2 -1.2170602E+4 -7.6231148E+1 -3.5591983E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Sc+3 + 2.000H2O = ScO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -25.991 + delta_h 206.682 #kJ/mol #97asho/sas + -analytic -1.8859669E+2 -3.3898954E-2 4.6758138E+3 6.9861707E+1 -1.4079381E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Sc+3 + 1.000H2O = ScOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -4.310 + delta_h 60.247 #kJ/mol #97asho/sas + -analytic 1.6067565E+2 2.4732952E-2 -9.8054372E+3 -5.7333991E+1 2.1312403E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000CN- + 0.750HSe- + 0.250SeO4-2 + 1.250H+ = SeCN- + 1.000H2O + -llnl_gamma 3.6 + log_k 43.892 + delta_h -221.410 #kJ/mol #97asho/sas + -analytic 9.242059E+2 1.4808733E-1 -3.9746951E+4 -3.3409613E+2 3.1596671E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +6.000F- + 1.000SO4-2 + 8.000H+ = SF6 + 4.000H2O + -llnl_gamma 3.4 + log_k -70.059 + delta_h 548.922 #kJ/mol #01sch/sho + -analytic 5.9960136E+3 9.5151254E-1 -3.6609435E+5 -2.1658085E+3 2.1091951E+7 + #References = LogK/DGf: 01sch/sho; DHf/DHr: Internal calculation; S°: 01sch/sho; Cp: 01sch/sho; V°: 01sch/sho; + +2.000H4SiO4 = Si2O2(OH)5- + 1.000H2O + 1.000H+ + -llnl_gamma 3.6 + log_k -8.499 + delta_h 16.986 #kJ/mol #Internal calculation + -analytic 7.8101365E+2 8.5739544E-2 -5.0901363E+4 -2.7533082E+2 3.2833934E+6 + #References = LogK/DGf: 01fel/cho; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +2.000H4SiO4 = Si2O3(OH)4-2 + 1.000H2O + 2.000H+ + -llnl_gamma 4.7 + log_k -19.399 + delta_h 52.399 #kJ/mol #Internal calculation + -analytic 8.6570631E+2 8.5739544E-2 -5.6730365E+4 -3.0606191E+2 3.2833934E+6 + #References = LogK/DGf: 01fel/cho; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +3.000H4SiO4 = Si3O5(OH)5-3 + 2.000H2O + 3.000H+ + -llnl_gamma 4.5 + log_k -29.398 + delta_h 80.312 #kJ/mol #Internal calculation + -analytic 1.2990071E+3 1.2864341E-1 -8.5216622E+4 -4.5924499E+2 4.9273308E+6 + #References = LogK/DGf: 01fel/cho; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +3.000H4SiO4 = Si3O6(OH)3-3 + 3.000H2O + 3.000H+ + -llnl_gamma 4.5 + log_k -29.397 + delta_h 80.312 #kJ/mol #Internal calculation + -analytic 1.2999024E+3 1.2871161E-1 -8.527988E+4 -4.5954923E+2 4.9318122E+6 + #References = LogK/DGf: 07las; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +4.000H4SiO4 = Si4O12H4-4 + 4.000H2O + 4.000H+ + -llnl_gamma 9.6 + log_k -39.196 + delta_h 107.083 #kJ/mol #Internal calculation + -analytic 1.7332032E+3 1.7161548E-1 -1.1370651E+5 -6.1273231E+2 6.5757496E+6 + #References = LogK/DGf: 01fel/cho; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +4.000H4SiO4 = Si4O6(OH)6-2 + 4.000H2O + 2.000H+ + -llnl_gamma 4.7 + log_k -15.196 + delta_h 23.697 #kJ/mol #Internal calculation + -analytic 1.5638178E+3 1.7161548E-1 -1.0139257E+5 -5.5127012E+2 6.5757496E+6 + #References = LogK/DGf: 07las; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +4.000H4SiO4 = Si4O7(OH)6-4 + 3.000H2O + 4.000H+ + -llnl_gamma 9.6 + log_k -39.097 + delta_h 106.512 #kJ/mol #Internal calculation + -analytic 1.7323079E+3 1.7154728E-1 -1.1361343E+5 -6.1242807E+2 6.5712682E+6 + #References = LogK/DGf: 01fel/cho; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +4.000H4SiO4 = Si4O8(OH)4-4 + 4.000H2O + 4.000H+ + -llnl_gamma 9.6 + log_k -39.096 + delta_h 106.512 #kJ/mol #Internal calculation + -analytic 1.7332032E+3 1.7161548E-1 -1.1367669E+5 -6.1273231E+2 6.5757496E+6 + #References = LogK/DGf: 01fel/cho; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +6.000H4SiO4 = Si6O15-6 + 9.000H2O + 6.000H+ + -llnl_gamma 4.5 + log_k -61.491 + delta_h 176.036 #kJ/mol #Internal calculation + -analytic 2.6024906E+3 2.5762779E-1 -1.7155454E+5 -9.200112E+2 9.8770686E+6 + #References = LogK/DGf: 07las; DHf/DHr: Internal calculation; S°: 17bbla; V°: Default value; + +6.000F- + 1.000H4SiO4 + 4.000H+ = SiF6-2 + 4.000H2O + -llnl_gamma 4.7 + log_k 26.230 + delta_h -61.424 #kJ/mol #88sho/hel + -analytic 3.1934139E+3 4.9694767E-1 -1.7458722E+5 -1.1524674E+3 1.0838297E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 88sho/hel; S°: 88sho/hel; Cp: 88sho/hel; V°: 88sho/hel; + +1.000Cl- + 1.000Sm+3 = SmCl+2 + -llnl_gamma 5.7 + log_k 0.321 + delta_h 14.474 #kJ/mol #95haa/sho + -analytic 8.1417211E+2 1.3280197E-1 -4.5594837E+4 -2.9554583E+2 2.7369219E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Sm+3 = SmCl2+ + -llnl_gamma 4.1 + log_k -0.018 + delta_h 19.990 #kJ/mol #95haa/sho + -analytic 1.5580684E+3 2.5323028E-1 -8.5086085E+4 -5.6725841E+2 4.9280355E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Sm+3 = SmCl3 + -llnl_gamma 3.4 + log_k -0.356 + delta_h 13.779 #kJ/mol #95haa/sho + -analytic 2.2472115E+3 3.6383277E-1 -1.1911301E+5 -8.2077449E+2 6.61506E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Sm+3 = SmCl4- + -llnl_gamma 3.6 + log_k -0.768 + delta_h -5.236 #kJ/mol #95haa/sho + -analytic 1.6568796E+3 2.8048496E-1 -8.0746573E+4 -6.1229376E+2 3.9675027E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Sm+3 = SmCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.462 + delta_h -5.178 #kJ/mol #95haa/sho + -analytic 7.1835641E+2 1.1692165E-1 -3.5990078E+4 -2.6496479E+2 1.8374614E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000Sm+3 = SmF+2 + -llnl_gamma 5.7 + log_k 4.408 + delta_h 22.985 #kJ/mol #95haa/sho + -analytic 9.0554589E+2 1.4583337E-1 -5.0713701E+4 -3.2667564E+2 3.0058895E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000Sm+3 = SmF2+ + -llnl_gamma 4.1 + log_k 7.717 + delta_h 13.451 #kJ/mol #95haa/sho + -analytic 1.7179479E+3 2.7518152E-1 -9.3475138E+4 -6.22421E+2 5.4564174E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000Sm+3 = SmF3 + -llnl_gamma 3.4 + log_k 10.147 + delta_h -8.776 #kJ/mol #95haa/sho + -analytic 2.4953922E+3 3.9902376E-1 -1.3169031E+5 -9.0782875E+2 7.4528467E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000Sm+3 = SmF4- + -llnl_gamma 3.6 + log_k 12.136 + delta_h -50.074 #kJ/mol #95haa/sho + -analytic 2.0120082E+3 3.2837569E-1 -9.9124291E+4 -7.3741155E+2 5.2770984E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000H2PO4- + 1.000Sm+3 = SmH2PO4+2 + -llnl_gamma 5.7 + log_k 1.037 + delta_h -5.553 #kJ/mol #95haa/sho + -analytic 8.4697763E+2 1.3486774E-1 -4.8140877E+4 -3.0688355E+2 3.0825285E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Sm+3 = SmHCO3+2 + -llnl_gamma 5.7 + log_k 1.789 + delta_h 8.851 #kJ/mol #95haa/sho + -analytic 8.6053586E+2 1.3744737E-1 -4.9163259E+4 -3.1096402E+2 3.0781802E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000NO3- + 1.000Sm+3 = SmNO3+2 + -llnl_gamma 5.7 + log_k 0.801 + delta_h -29.298 #kJ/mol #95haa/sho + -analytic 7.7580751E+2 1.2290978E-1 -4.3203029E+4 -2.8239195E+2 2.8456795E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Sm+3 + 1.000H2O = SmO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -16.477 + delta_h 150.160 #kJ/mol #95haa/sho + -analytic 2.3947792E+2 3.8444535E-2 -1.6711908E+4 -8.6175799E+1 1.6631257E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Sm+3 + 2.000H2O = SmO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -35.007 + delta_h 266.129 #kJ/mol #95haa/sho + -analytic -1.534254E+2 -2.8782339E-2 3.2144694E+1 5.7423699E+1 -1.3511117E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Sm+3 + 2.000H2O = SmO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -25.918 + delta_h 226.722 #kJ/mol #95haa/sho + -analytic 3.6714266E+2 5.5496773E-2 -2.3719045E+4 -1.3307918E+2 -6.7297773E+4 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Sm+3 + 1.000H2O = SmOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.975 + delta_h 81.791 #kJ/mol #95haa/sho + -analytic 1.8272046E+2 2.7909271E-2 -1.3103937E+4 -6.4659494E+1 4.3827895E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000SO4-2 + 1.000Sm+3 = SmSO4+ + -llnl_gamma 4.1 + log_k 3.723 + delta_h 19.890 #kJ/mol #95haa/sho + -analytic 1.6441652E+3 2.60395E-1 -8.9216456E+4 -5.9647633E+2 5.0754538E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Sn+2 + 1.000H2O = SnO + 2.000H+ + -llnl_gamma 3.4 + log_k -7.073 + delta_h 42.963 #kJ/mol #97asho/sas + -analytic 2.1228185E+2 3.2818669E-2 -1.1494323E+4 -7.8384229E+1 2.9949478E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Sn+2 + 1.000H2O = SnOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -3.408 + delta_h 27.532 #kJ/mol #97asho/sas + -analytic 1.7410041E+2 2.5991343E-2 -9.8497669E+3 -6.3233284E+1 3.7737577E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000HCO3- + 1.000Sr+2 = Sr(CO3) + 1.000H+ + -llnl_gamma 3.4 + log_k -7.522 + delta_h 36.523 #kJ/mol #Internal calculation + -analytic 7.1800436E+2 1.171315E-1 -3.8145554E+4 -2.6404948E+2 1.8547807E+6 + #References = LogK/DGf: 84bus/plu; DHf/DHr: Internal calculation; S°: 84bus/plu; Cp: 97sve/sho; V°: 97sve/sho; + +1.000HCO3- + 1.000Sr+2 = Sr(HCO3)+ + -llnl_gamma 4.1 + log_k 1.180 + delta_h 25.315 #kJ/mol #Internal calculation + -analytic 9.6005853E+2 1.5199472E-1 -5.512222E+4 -3.463306E+2 3.3475113E+6 + #References = LogK/DGf: 84bus/plu; DHf/DHr: Internal calculation; S°: 84bus/plu; Cp: 95sho/kor; V°: 95sho/kor; + +1.000H2AsO4- + 1.000Sr+2 = SrAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -13.586 + delta_h 106.774 #kJ/mol #Internal calculation + -analytic 3.0904721E+2 4.4557781E-2 -1.832413E+4 -1.1237028E+2 3.1953307E+5 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Cl- + 1.000Sr+2 = SrCl+ + -llnl_gamma 4.1 + log_k -0.230 + delta_h 7.551 #kJ/mol #Internal calculation + -analytic 8.1483026E+2 1.3239194E-1 -4.5357106E+4 -2.9629935E+2 2.7351601E+6 + #References = LogK/DGf: 96bou; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000F- + 1.000Sr+2 = SrF+ + -llnl_gamma 4.1 + log_k 0.174 + delta_h 4.780 #kJ/mol #97sve/sho + -analytic 8.5496899E+2 1.368167E-1 -4.7790674E+4 -3.1037331E+2 2.9069966E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO3- + 1.000Sr+2 = SrH2AsO3+ + -llnl_gamma 4.1 + log_k 0.399 + delta_h 0.626 #kJ/mol #Internal calculation + -analytic 6.6324976E+2 1.0241115E-1 -3.4997772E+4 -2.4144499E+2 1.9057487E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2AsO4- + 1.000Sr+2 = SrH2AsO4+ + -llnl_gamma 4.1 + log_k 0.820 + delta_h 3.838 #kJ/mol #Internal calculation + -analytic 8.6396585E+2 1.3631095E-1 -4.8294185E+4 -3.1310918E+2 2.9299955E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2PO4- + 1.000Sr+2 = SrH2PO4+ + -llnl_gamma 4.1 + log_k 0.830 + #References = LogK/DGf: 97smi/mar; + #References = LogK/DGf: 97smi/mar; V°: Default value; + +1.000H2AsO4- + 1.000Sr+2 = SrHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -5.151 + delta_h 16.090 #kJ/mol #Internal calculation + -analytic 8.6809689E+2 1.3702902E-1 -4.693967E+4 -3.1741697E+2 2.5566549E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2PO4- + 1.000Sr+2 = SrHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -4.700 + #References = LogK/DGf: 97smi/mar; + #References = LogK/DGf: 97smi/mar; V°: Default value; + +1.000Sr+2 + 1.000H2O = SrOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -13.291 + delta_h 82.608 #kJ/mol #Internal calculation + -analytic 1.6150632E+2 2.3851214E-2 -1.2107439E+4 -5.8671532E+1 3.4480512E+5 + #References = LogK/DGf: 76bae/mes; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000H2PO4- + 1.000Sr+2 = SrP2O7-2 + 1.000H2O + 2.000H+ + -llnl_gamma 4.7 + log_k -12.410 + #References = LogK/DGf: 76smi/mar; + #References = LogK/DGf: 76smi/mar; V°: Default value; + +1.000H2PO4- + 1.000Sr+2 = SrPO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -13.560 + #References = LogK/DGf: 96bou; + #References = LogK/DGf: 96bou; V°: Default value; + +1.000SO4-2 + 1.000Sr+2 = SrSO4 + -llnl_gamma 3.4 + log_k 2.300 + delta_h 7.029 #kJ/mol #06bla/ign + -analytic 1.7733453E+3 2.6670271E-1 -9.7497524E+4 -6.413138E+2 5.6300434E+6 + #References = LogK/DGf: 06bla/ign; DHf/DHr: 06bla/ign; S°: Internal calculation; V°: Default value; + +1.000Cl- + 1.000Tb+3 = TbCl+2 + -llnl_gamma 5.7 + log_k 0.248 + delta_h 14.019 #kJ/mol #95haa/sho + -analytic 8.2636104E+2 1.3516797E-1 -4.6635953E+4 -2.9986247E+2 2.8440851E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Tb+3 = TbCl2+ + -llnl_gamma 4.1 + log_k -0.018 + delta_h 17.994 #kJ/mol #95haa/sho + -analytic 1.5906954E+3 2.5921921E-1 -8.7918237E+4 -5.7867999E+2 5.2256902E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Tb+3 = TbCl3 + -llnl_gamma 3.4 + log_k -0.429 + delta_h 10.206 #kJ/mol #95haa/sho + -analytic 2.3151183E+3 3.7630779E-1 -1.247778E+5 -8.4469864E+2 7.1927767E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Tb+3 = TbCl4- + -llnl_gamma 3.6 + log_k -0.841 + delta_h -11.803 #kJ/mol #95haa/sho + -analytic 2.1704268E+3 3.5191218E-1 -1.1409841E+5 -7.9440436E+2 6.4180145E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Tb+3 = TbCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.389 + delta_h -6.595 #kJ/mol #95haa/sho + -analytic 7.1212505E+2 1.1821654E-1 -3.5408636E+4 -2.6324747E+2 1.8124839E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000Tb+3 = TbF+2 + -llnl_gamma 5.7 + log_k 4.702 + delta_h 22.684 #kJ/mol #95haa/sho + -analytic 9.1896466E+2 1.4848782E-1 -5.177363E+4 -3.313443E+2 3.1117015E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000Tb+3 = TbF2+ + -llnl_gamma 4.1 + log_k 8.231 + delta_h 12.020 #kJ/mol #95haa/sho + -analytic 1.7544687E+3 2.8187539E-1 -9.6470192E+4 -6.350959E+2 5.7591124E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000Tb+3 = TbF3 + -llnl_gamma 3.4 + log_k 10.807 + delta_h -11.918 #kJ/mol #95haa/sho + -analytic 2.5641075E+3 4.1149879E-1 -1.3737764E+5 -9.3175286E+2 8.0305635E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000Tb+3 = TbF4- + -llnl_gamma 3.6 + log_k 12.943 + delta_h -56.422 #kJ/mol #95haa/sho + -analytic 2.5515098E+3 4.0376057E-1 -1.3381086E+5 -9.2865621E+2 7.8008251E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000H2PO4- + 1.000Tb+3 = TbH2PO4+2 + -llnl_gamma 5.7 + log_k 0.963 + delta_h -7.005 #kJ/mol #95haa/sho + -analytic 8.5978383E+2 1.3733122E-1 -4.9177603E+4 -3.114809E+2 3.1926732E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Tb+3 = TbHCO3+2 + -llnl_gamma 5.7 + log_k 1.716 + delta_h -14.557 #kJ/mol #95haa/sho + -analytic 8.5057733E+2 1.3578269E-1 -4.829781E+4 -3.0831738E+2 3.1608408E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000NO3- + 1.000Tb+3 = TbNO3+2 + -llnl_gamma 5.7 + log_k 0.508 + delta_h -31.242 #kJ/mol #95haa/sho + -analytic 7.8947618E+2 1.2539959E-1 -4.4309528E+4 -2.8736823E+2 2.9630605E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Tb+3 + 1.000H2O = TbO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -16.184 + delta_h 146.740 #kJ/mol #95haa/sho + -analytic 2.3041021E+2 3.7258499E-2 -1.5919285E+4 -8.3105957E+1 1.1830429E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Tb+3 + 2.000H2O = TbO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -34.201 + delta_h 258.906 #kJ/mol #95haa/sho + -analytic -1.495695E+2 -2.8083973E-2 -2.3142501E+1 5.597371E+1 -1.3052849E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Tb+3 + 2.000H2O = TbO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -25.038 + delta_h 219.580 #kJ/mol #95haa/sho + -analytic 2.6483149E+2 3.8897158E-2 -1.8164965E+4 -9.5678399E+1 -3.370285E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Tb+3 + 1.000H2O = TbOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.828 + delta_h 79.582 #kJ/mol #95haa/sho + -analytic 1.7703049E+2 2.7233874E-2 -1.2534766E+4 -6.2805138E+1 3.9742806E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000SO4-2 + 1.000Tb+3 = TbSO4+ + -llnl_gamma 4.1 + log_k 3.723 + delta_h 19.266 #kJ/mol #95haa/sho + -analytic 1.6378251E+3 2.5957544E-1 -8.8820202E+4 -5.94252E+2 5.0533547E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Tl+3 + 2.000H2O = Tl(OH)2+ + 2.000H+ + -llnl_gamma 4.1 + log_k -1.572 + delta_h 59.815 #kJ/mol #Internal calculation + -analytic 4.7218515E+2 6.9545809E-2 -2.6023983E+4 -1.6940589E+2 1.0646261E+6 + #References = LogK/DGf: 81tur/whi; DHf/DHr: Internal calculation; S°: 17abla; V°: Default value; + +1.000Tl+3 + 1.000SO4-2 = Tl(SO4)+ + -llnl_gamma 4.1 + log_k 4.380 + delta_h 11.958 #kJ/mol #Internal calculation + -analytic 1.8636003E+3 2.9458614E-1 -1.0166412E+5 -6.7594522E+2 5.9126895E+6 + #References = LogK/DGf: 81tur/whi; DHf/DHr: Internal calculation; S°: 17abla; V°: Default value; + +1.000Tl+3 + 1.000Cl- = TlCl+2 + -llnl_gamma 5.7 + log_k 7.743 + delta_h -27.242 #kJ/mol #Internal calculation + -analytic 7.8251409E+2 1.2726044E-1 -4.001214E+4 -2.8493608E+2 2.3595039E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 82wag/eva; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Cl- + 1.000Tl+ = TlCl + -llnl_gamma 3.4 + log_k 0.523 + delta_h -11.690 #kJ/mol #09xio + -analytic 6.4703392E+2 1.0349928E-1 -3.4122023E+4 -2.3649987E+2 1.9805263E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: 09xio; S°: Internal calculation; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Tl+3 + 2.000Cl- = TlCl2+ + -llnl_gamma 4.1 + log_k 13.500 + delta_h -44.780 #kJ/mol #Internal calculation + -analytic 1.750445E+3 2.8169841E-1 -9.1628977E+4 -6.3646924E+2 5.4485764E+6 + #References = LogK/DGf: 81tur/whi; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value; + +1.000Tl+ + 2.000Cl- = TlCl2- + -llnl_gamma 3.6 + log_k 0.003 + delta_h -17.850 #kJ/mol #82wag/eva + -analytic 1.3893248E+3 2.1764815E-1 -7.5784216E+4 -5.0567911E+2 4.5547087E+6 + #References = LogK/DGf: 09xio; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: Default value; + +1.000Tl+3 + 3.000Cl- = TlCl3 + -llnl_gamma 3.4 + log_k 16.500 + delta_h -47.474 #kJ/mol #Internal calculation + -analytic 2.3934452E+3 3.843613E-1 -1.2660332E+5 -8.6959112E+2 7.5411512E+6 + #References = LogK/DGf: 81tur/whi; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value; + +1.000Tl+3 + 4.000Cl- = TlCl4- + -llnl_gamma 3.6 + log_k 18.340 + delta_h -42.354 #kJ/mol #Internal calculation + -analytic 3.0366544E+3 4.8702419E-1 -1.6198581E+5 -1.102713E+3 9.6337261E+6 + #References = LogK/DGf: 81tur/whi; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value; + +1.000Tl+ + 1.000HCO3- = TlCO3- + 1.000H+ + -llnl_gamma 3.6 + log_k -8.170 + delta_h 11.100 #kJ/mol #17abla + -analytic 7.4258904E+2 1.0785078E-1 -4.1546418E+4 -2.7059248E+2 2.3108796E+6 + #References = LogK/DGf: 09xio; DHf/DHr: 17abla; S°: Internal calculation; V°: Default value; + +1.000F- + 1.000Tl+ = TlF + -llnl_gamma 3.4 + log_k 0.100 + delta_h 7.510 #kJ/mol #Internal calculation + -analytic 7.2684871E+2 1.1460751E-1 -3.9447134E+4 -2.6421494E+2 2.2374501E+6 + #References = LogK/DGf: 09xio; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000Tl+ + 1.000HCO3- = TlHCO3 + -llnl_gamma 3.4 + log_k 0.900 + delta_h 8.480 #kJ/mol #17abla + -analytic 6.9710113E+2 1.0785078E-1 -3.9001301E+4 -2.5199367E+2 2.3108796E+6 + #References = LogK/DGf: 09xio; DHf/DHr: 17abla; S°: Internal calculation; V°: Default value; + +1.000HS- + 1.000Tl+ = TlHS + -llnl_gamma 3.4 + log_k 2.710 + delta_h 8.473 #kJ/mol #17abla + -analytic 7.5537043E+2 1.1564646E-1 -4.2183394E+4 -2.7228323E+2 2.4970595E+6 + #References = LogK/DGf: 09xio; DHf/DHr: 17abla; S°: Internal calculation; V°: Default value; + +1.000Tl+3 + 2.000H2O = TlO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -15.002 + delta_h 155.557 #kJ/mol #Internal calculation + -analytic -2.0948209E+2 -3.8490419E-2 1.1887029E+4 7.6320668E+1 -2.0235551E+6 + #References = LogK/DGf: 81tur/whi; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Tl+3 + 1.000H2O = TlOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -0.645 + delta_h 10.635 #kJ/mol #Internal calculation + -analytic 1.2102576E+2 1.7623845E-2 -5.4871523E+3 -4.4364466E+1 1.1166343E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Tl+ + 1.000H2O = TlOH + 1.000H+ + -llnl_gamma 3.4 + log_k -13.311 + delta_h 58.237 #kJ/mol #Internal calculation + -analytic 1.1431624E+1 -1.7536167E-3 -2.2386304E+3 -5.6072879E+0 -2.5214866E+5 + #References = LogK/DGf: 09xio; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Tl+ + 1.000H2PO4- = TlPO4-2 + 2.000H+ + -llnl_gamma 4.7 + log_k -16.020 + delta_h 3.600 #kJ/mol #17abla + -analytic 7.9859329E+2 1.093651E-1 -4.4043004E+4 -2.9325589E+2 2.323945E+6 + #References = LogK/DGf: 09xio; DHf/DHr: 17abla; S°: Internal calculation; V°: Default value; + +1.000Tl+ + 1.000SO4-2 = TlSO4- + -llnl_gamma 3.6 + log_k 1.380 + delta_h -0.840 #kJ/mol #82wag/eva + -analytic 1.5130908E+3 2.3053588E-1 -8.4059115E+4 -5.4758698E+2 5.0188218E+6 + #References = LogK/DGf: 09xio; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: Default value; + +1.000Cl- + 1.000Tm+3 = TmCl+2 + -llnl_gamma 5.7 + log_k 0.248 + delta_h 13.021 #kJ/mol #95haa/sho + -analytic 8.2725254E+2 1.3522114E-1 -4.6781641E+4 -3.0014456E+2 2.8689133E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Tm+3 = TmCl2+ + -llnl_gamma 4.1 + log_k -0.018 + delta_h 15.499 #kJ/mol #95haa/sho + -analytic 1.596674E+3 2.6008877E-1 -8.8474395E+4 -5.8078125E+2 5.2992002E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Tm+3 = TmCl3 + -llnl_gamma 3.4 + log_k -0.429 + delta_h 5.216 #kJ/mol #95haa/sho + -analytic 2.3311248E+3 3.7940083E-1 -1.2591784E+5 -8.5061337E+2 7.3288424E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Tm+3 = TmCl4- + -llnl_gamma 3.6 + log_k -0.841 + delta_h -20.411 #kJ/mol #95haa/sho + -analytic 2.1934565E+3 3.5555354E-1 -1.1596144E+5 -8.0268756E+2 6.6517664E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Tm+3 = TmCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -2.096 + delta_h -9.266 #kJ/mol #95haa/sho + -analytic 7.3741081E+2 1.1985828E-1 -3.6824427E+4 -2.720086E+2 1.8965221E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000Tm+3 = TmF+2 + -llnl_gamma 5.7 + log_k 4.848 + delta_h 23.594 #kJ/mol #95haa/sho + -analytic 9.2055338E+2 1.4875225E-1 -5.1992581E+4 -3.3175841E+2 3.1328666E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000Tm+3 = TmF2+ + -llnl_gamma 4.1 + log_k 8.450 + delta_h 12.511 #kJ/mol #95haa/sho + -analytic 1.7625729E+3 2.8321721E-1 -9.7201143E+4 -6.3777764E+2 5.8304994E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000Tm+3 = TmF3 + -llnl_gamma 3.4 + log_k 11.100 + delta_h -12.843 #kJ/mol #95haa/sho + -analytic 2.581118E+3 4.145917E-1 -1.387299E+5 -9.3766715E+2 8.166623E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000Tm+3 = TmF4- + -llnl_gamma 3.6 + log_k 13.309 + delta_h -60.635 #kJ/mol #95haa/sho + -analytic 2.5968229E+3 4.1089444E-1 -1.3698725E+5 -9.4470067E+2 8.0924911E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000H2PO4- + 1.000Tm+3 = TmH2PO4+2 + -llnl_gamma 5.7 + log_k 1.037 + delta_h -9.794 #kJ/mol #95haa/sho + -analytic 8.6116717E+2 1.3741429E-1 -4.9286637E+4 -3.1200451E+2 3.2217001E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Tm+3 = TmHCO3+2 + -llnl_gamma 5.7 + log_k 1.789 + delta_h 4.984 #kJ/mol #95haa/sho + -analytic 8.6648429E+2 1.3874757E-1 -4.9876153E+4 -3.1307386E+2 3.1915767E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000NO3- + 1.000Tm+3 = TmNO3+2 + -llnl_gamma 5.7 + log_k 0.215 + delta_h -34.060 #kJ/mol #95haa/sho + -analytic 7.932343E+2 1.2571503E-1 -4.4605059E+4 -2.8883348E+2 3.0049758E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Tm+3 + 1.000H2O = TmO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -15.891 + delta_h 142.945 #kJ/mol #95haa/sho + -analytic 2.2770462E+2 3.6724939E-2 -1.5905776E+4 -8.2035852E+1 1.596092E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Tm+3 + 2.000H2O = TmO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -32.661 + delta_h 247.001 #kJ/mol #95haa/sho + -analytic -1.5124606E+2 -2.8469133E-2 -6.8329283E+1 5.6871852E+1 -1.1932921E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Tm+3 + 2.000H2O = TmO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -24.159 + delta_h 211.940 #kJ/mol #95haa/sho + -analytic 2.9020407E+2 4.300493E-2 -1.9754531E+4 -1.0472071E+2 -1.6028079E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Tm+3 + 1.000H2O = TmOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.681 + delta_h 77.123 #kJ/mol #95haa/sho + -analytic 1.7767273E+2 2.7229271E-2 -1.2731747E+4 -6.2946444E+1 4.4330242E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000SO4-2 + 1.000Tm+3 = TmSO4+ + -llnl_gamma 4.1 + log_k 3.649 + delta_h 19.684 #kJ/mol #95haa/sho + -analytic 1.645014E+3 2.6061557E-1 -8.924154E+4 -5.9684661E+2 5.0765674E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000U+4 + 1.000H2O = U(OH)+3 + 1.000H+ + -llnl_gamma 8.2 + log_k -0.535 + delta_h 46.808 #kJ/mol #97bsho/sas + -analytic 1.7101348E+2 2.7066935E-2 -1.0634169E+4 -6.0084821E+1 4.2003067E+5 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000U+3 + 1.000H2O = UO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -12.702 + delta_h 130.982 #kJ/mol #97bsho/sas + -analytic 2.3111318E+2 3.7178722E-2 -1.4465797E+4 -8.3476779E+1 1.564297E+4 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000U+4 + 1.000H2O = UO+2 + 2.000H+ + -llnl_gamma 5.7 + log_k -2.001 + delta_h 73.139 #kJ/mol #97bsho/sas + -analytic 2.308384E+2 3.8167946E-2 -1.2316234E+4 -8.2788607E+1 1.7290833E+5 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000U+4 + 2.000H2O = UO2 + 4.000H+ + -llnl_gamma 3.4 + log_k -4.551 + delta_h 76.066 #kJ/mol #97bsho/sas + -analytic 5.9175465E+2 9.7336954E-2 -3.241666E+4 -2.1504124E+2 1.3782915E+6 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000UO2+2 + 1.000H2O = UO2OH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -5.211 + delta_h 43.313 #kJ/mol #97bsho/sas + -analytic 1.2256731E+2 1.9794452E-2 -7.1064014E+3 -4.4921584E+1 1.1648421E+5 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000UO2+ + 1.000H2O = UO2OH + 1.000H+ + -llnl_gamma 3.4 + log_k -18.156 + delta_h 72.918 #kJ/mol #97bsho/sas + -analytic 2.6086013E+2 4.0103499E-2 -1.9758974E+4 -9.5644948E+1 1.0637182E+6 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000UO2+2 + 1.000H2O = UO3 + 2.000H+ + -llnl_gamma 3.4 + log_k -10.305 + delta_h 51.185 #kJ/mol #97bsho/sas + -analytic 2.2788881E+2 3.8664183E-2 -1.262414E+4 -8.5383135E+1 3.4620169E+5 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000UO2+ + 1.000H2O = UO3- + 2.000H+ + -llnl_gamma 3.6 + log_k -36.481 + delta_h 170.532 #kJ/mol #97bsho/sas + -analytic -3.3047935E+2 -5.8240061E-2 6.1303609E+3 1.2062567E+2 -6.8261122E+5 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000UO2+2 + 2.000H2O = UO4-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -33.013 + delta_h 142.227 #kJ/mol #97bsho/sas + -analytic -1.0408635E+3 -1.7075415E-1 5.0554951E+4 3.7593102E+2 -3.6462617E+6 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000U+3 + 1.000H2O = UOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -6.179 + delta_h 73.411 #kJ/mol #97bsho/sas + -analytic 1.6701811E+2 2.5515959E-2 -1.1019904E+4 -5.9329998E+1 2.6354985E+5 + #References = LogK/DGf: 97bsho/sas; DHf/DHr: Internal calculation; S°: 97bsho/sas; Cp: 97bsho/sas; V°: 97bsho/sas; + +1.000V+3 + 1.000H2O = VO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -6.215 + delta_h 89.338 #kJ/mol #97asho/sas + -analytic 2.0995699E+2 3.4110521E-2 -1.0386006E+4 -7.6592412E+1 -1.7641742E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000VO2+ + 2.000H2O = VO4-3 + 4.000H+ + -llnl_gamma 6.7 + log_k -28.410 + delta_h 89.131 #kJ/mol #97asho/sas + -analytic -1.266962E+3 -2.1762336E-1 5.6529425E+4 4.6396661E+2 -3.0418819E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000V+2 + 1.000H2O = VOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -6.509 + delta_h 34.502 #kJ/mol #97asho/sas + -analytic 2.4010799E+2 3.6386614E-2 -1.5867164E+4 -8.6664385E+1 9.0661687E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000V+3 + 1.000H2O = VOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -2.257 + delta_h 47.409 #kJ/mol #97asho/sas + -analytic 1.4320961E+2 2.1803112E-2 -7.6452307E+3 -5.1357679E+1 6.7215145E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000VO+2 + 1.000H2O = VOOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -5.629 + delta_h 29.107 #kJ/mol #97asho/sas + -analytic 1.4555154E+2 2.1494564E-2 -8.3262407E+3 -5.3602352E+1 2.6426314E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Cl- + 1.000Yb+3 = YbCl+2 + -llnl_gamma 5.7 + log_k 0.333 + delta_h 13.785 #kJ/mol #95haa/sho + -analytic 8.2488046E+2 1.3489572E-1 -4.6522415E+4 -2.9931396E+2 2.8359431E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000Cl- + 1.000Yb+3 = YbCl2+ + -llnl_gamma 4.1 + log_k -0.079 + delta_h 17.474 #kJ/mol #95haa/sho + -analytic 1.5878363E+3 2.5863439E-1 -8.77071E+4 -5.7769176E+2 5.209526E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000Cl- + 1.000Yb+3 = YbCl3 + -llnl_gamma 3.4 + log_k -0.565 + delta_h 8.358 #kJ/mol #95haa/sho + -analytic 2.3001138E+3 3.7624092E-1 -1.2384903E+5 -8.3980157E+2 7.1622577E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000Cl- + 1.000Yb+3 = YbCl4- + -llnl_gamma 3.6 + log_k -0.976 + delta_h -16.270 #kJ/mol #95haa/sho + -analytic 2.1638343E+3 3.5055793E-1 -1.1343544E+5 -7.9233787E+2 6.3757106E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Yb+3 = YbCO3+ + 1.000H+ + -llnl_gamma 4.1 + log_k -1.865 + delta_h -9.464 #kJ/mol #95haa/sho + -analytic 7.4105886E+2 1.2046211E-1 -3.7100317E+4 -2.7321315E+2 1.9240048E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000F- + 1.000Yb+3 = YbF+2 + -llnl_gamma 5.7 + log_k 5.006 + delta_h 23.066 #kJ/mol #95haa/sho + -analytic 9.179499E+2 1.4835679E-1 -5.1674109E+4 -3.3088189E+2 3.1010742E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +2.000F- + 1.000Yb+3 = YbF2+ + -llnl_gamma 4.1 + log_k 8.609 + delta_h 11.983 #kJ/mol #95haa/sho + -analytic 1.7534795E+3 2.8169805E-1 -9.6313719E+4 -6.3465697E+2 5.7421414E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +3.000F- + 1.000Yb+3 = YbF3 + -llnl_gamma 3.4 + log_k 11.331 + delta_h -13.539 #kJ/mol #95haa/sho + -analytic 2.562976E+3 4.1143192E-1 -1.3704712E+5 -9.3138478E+2 8.0000444E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +4.000F- + 1.000Yb+3 = YbF4- + -llnl_gamma 3.6 + log_k 13.541 + delta_h -60.458 #kJ/mol #95haa/sho + -analytic 2.5622195E+3 4.0508659E-1 -1.3402503E+5 -9.3263002E+2 7.804744E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000H2PO4- + 1.000Yb+3 = YbH2PO4+2 + -llnl_gamma 5.7 + log_k 1.268 + delta_h -9.505 #kJ/mol #95haa/sho + -analytic 8.5853416E+2 1.3704918E-1 -4.8983087E+4 -3.1105899E+2 3.1875167E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000HCO3- + 1.000Yb+3 = YbHCO3+2 + -llnl_gamma 5.7 + log_k 2.014 + delta_h 5.195 #kJ/mol #95haa/sho + -analytic 8.6527744E+2 1.3861987E-1 -4.9642822E+4 -3.1265861E+2 3.1613768E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000NO3- + 1.000Yb+3 = YbNO3+2 + -llnl_gamma 5.7 + log_k 0.373 + delta_h -32.716 #kJ/mol #95haa/sho + -analytic 7.8981106E+2 1.2529328E-1 -4.4290668E+4 -2.8758469E+2 2.9660832E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Yb+3 + 1.000H2O = YbO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -15.586 + delta_h 142.704 #kJ/mol #95haa/sho + -analytic 2.3085797E+2 3.7325098E-2 -1.6026277E+4 -8.3126742E+1 1.6635003E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Yb+3 + 2.000H2O = YbO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -32.503 + delta_h 247.846 #kJ/mol #95haa/sho + -analytic -1.5571639E+2 -2.9002889E-2 2.9112414E+2 5.8483761E+1 -1.2294431E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Yb+3 + 2.000H2O = YbO2H + 3.000H+ + -llnl_gamma 3.4 + log_k -23.707 + delta_h 210.986 #kJ/mol #95haa/sho + -analytic 2.8726132E+2 4.2278767E-2 -1.9408728E+4 -1.0358532E+2 -1.9217377E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Yb+3 + 1.000H2O = YbOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.450 + delta_h 77.175 #kJ/mol #95haa/sho + -analytic 1.7990797E+2 2.7683251E-2 -1.2826988E+4 -6.3705386E+1 4.4846911E+5 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000SO4-2 + 1.000Yb+3 = YbSO4+ + -llnl_gamma 4.1 + log_k 3.807 + delta_h 19.531 #kJ/mol #95haa/sho + -analytic 1.6441577E+3 2.6056591E-1 -8.9158771E+4 -5.9651812E+2 5.0711182E+6 + #References = LogK/DGf: 95haa/sho; DHf/DHr: Internal calculation; S°: 95haa/sho; Cp: 95haa/sho; V°: 95haa/sho; + +1.000Y+3 + 1.000H2O = YO+ + 2.000H+ + -llnl_gamma 4.1 + log_k -16.404 + delta_h 144.876 #kJ/mol #97asho/sas + -analytic 1.9607957E+2 3.1746857E-2 -1.3335148E+4 -7.11862E+1 -9.57392E+4 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Y+3 + 2.000H2O = YO2- + 4.000H+ + -llnl_gamma 3.6 + log_k -36.473 + delta_h 267.261 #kJ/mol #97asho/sas + -analytic -1.771422E+2 -3.2428094E-2 1.0912832E+3 6.5672868E+1 -1.4068141E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000Y+3 + 1.000H2O = YOH+2 + 1.000H+ + -llnl_gamma 5.7 + log_k -7.681 + delta_h 76.375 #kJ/mol #97asho/sas + -analytic 1.461105E+2 2.2221495E-2 -1.0017949E+4 -5.2100917E+1 1.8699011E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +2.000HS- + 1.000Zn+2 = Zn(HS)2 + -llnl_gamma 3.4 + log_k 9.688 + delta_h -25.428 #kJ/mol #14aki/tag + -analytic 1.3697011E+3 2.3985132E-1 -7.1784109E+4 -5.0120469E+2 4.3948013E+6 + #References = LogK/DGf: 14aki/tag; DHf/DHr: 14aki/tag; S°: Internal calculation; Cp: 14aki/tag; V°: 14aki/tag; + +2.000HS- + 1.000Zn+2 + 1.000H2O = Zn(HS)2OH- + 1.000H+ + -llnl_gamma 3.6 + log_k 3.450 + delta_h -15.391 #kJ/mol #14aki/tag + -analytic 3.0809716E+1 5.4932382E-2 1.1491841E+4 -2.6910778E+1 -1.3950136E+6 + #References = LogK/DGf: 14aki/tag; DHf/DHr: 14aki/tag; S°: Internal calculation; Cp: 14aki/tag; V°: 14aki/tag; + +3.000HS- + 1.000Zn+2 = Zn(HS)3- + -llnl_gamma 3.6 + log_k 13.261 + delta_h -47.972 #kJ/mol #14aki/tag + -analytic 1.8887087E+3 3.001466E-1 -1.0404038E+5 -6.8337985E+2 6.6666278E+6 + #References = LogK/DGf: 14aki/tag; DHf/DHr: 14aki/tag; S°: Internal calculation; Cp: 14aki/tag; V°: 14aki/tag; + +4.000HS- + 1.000Zn+2 = Zn(HS)4-2 + -llnl_gamma 4.7 + log_k 14.422 + delta_h -55.182 #kJ/mol #14aki/tag + -analytic 1.9390201E+3 3.0749579E-1 -1.082167E+5 -7.005019E+2 7.1139995E+6 + #References = LogK/DGf: 14aki/tag; DHf/DHr: 14aki/tag; S°: Internal calculation; Cp: 14aki/tag; V°: 14aki/tag; + +2.000Zn+2 + 1.000H2O = Zn2OH+3 + 1.000H+ + -llnl_gamma 8.2 + log_k -7.900 + #References = LogK/DGf: 13pow/bro; + #References = LogK/DGf: 13pow/bro; V°: Default value; + +1.000H2AsO4- + 1.000Zn+2 = ZnAsO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -11.051 + delta_h 84.413 #kJ/mol #Internal calculation + -analytic 2.6279953E+2 3.4757121E-2 -1.4936863E+4 -9.5458378E+1 1.8580873E+5 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000Br- + 1.000Zn+2 = ZnBr+ + -llnl_gamma 4.1 + log_k -0.600 + delta_h 12.644 #kJ/mol #18las/bla + -analytic 2.1871288E+3 3.7000624E-1 -1.1686597E+5 -8.0098541E+2 6.7479398E+6 + #References = LogK/DGf: 12liu/bor; DHf/DHr: 18las/bla; S°: Internal calculation; Cp: 18las/bla; V°: 18las/bla; + +2.000Br- + 1.000Zn+2 = ZnBr2 + -llnl_gamma 3.4 + log_k -1.000 + delta_h 44.176 #kJ/mol #18las/bla + -analytic 3.4973497E+3 6.0799813E-1 -1.8795473E+5 -1.2821009E+3 1.0956471E+7 + #References = LogK/DGf: 12liu/bor; DHf/DHr: 18las/bla; S°: Internal calculation; Cp: 18las/bla; V°: 18las/bla; + +3.000Br- + 1.000Zn+2 = ZnBr3- + -llnl_gamma 3.6 + log_k -1.800 + delta_h 45.292 #kJ/mol #18las/bla + -analytic 1.1951492E+3 2.4740138E-1 -6.3318177E+4 -4.4485712E+2 3.7715864E+6 + #References = LogK/DGf: 12liu/bor; DHf/DHr: 18las/bla; S°: Internal calculation; Cp: 18las/bla; V°: 18las/bla; + +4.000Br- + 1.000Zn+2 = ZnBr4-2 + -llnl_gamma 4.7 + log_k -1.300 + delta_h 14.919 #kJ/mol #18las/bla + -analytic 1.2534971E+4 1.9885931E+0 -6.8170832E+5 -4.5623671E+3 3.969726E+7 + #References = LogK/DGf: 12liu/bor; DHf/DHr: 18las/bla; S°: Internal calculation; Cp: 18las/bla; V°: 18las/bla; + +1.000Cl- + 1.000Zn+2 = ZnCl+ + -llnl_gamma 4.1 + log_k 0.394 + delta_h 14.732 #kJ/mol #14aki/tag + -analytic 7.5385635E+2 1.2884929E-1 -4.1526201E+4 -2.7497535E+2 2.4720643E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 14aki/tag; S°: 14aki/tag; Cp: 14aki/tag; V°: 14aki/tag; + +2.000Cl- + 1.000Zn+2 = ZnCl2 + -llnl_gamma 3.4 + log_k 0.470 + delta_h 27.707 #kJ/mol #14aki/tag + -analytic 1.6193931E+3 2.6158376E-1 -9.0926778E+4 -5.8736607E+2 5.4629569E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 14aki/tag; S°: 14aki/tag; Cp: 14aki/tag; V°: 14aki/tag; + +3.000Cl- + 1.000Zn+2 = ZnCl3- + -llnl_gamma 3.6 + log_k 0.537 + delta_h 24.494 #kJ/mol #14aki/tag + -analytic 1.6459292E+3 2.7794257E-1 -9.198497E+4 -5.9935831E+2 5.6297735E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 14aki/tag; S°: 14aki/tag; Cp: 14aki/tag; V°: 14aki/tag; + +4.000Cl- + 1.000Zn+2 = ZnCl4-2 + -llnl_gamma 4.7 + log_k -0.384 + delta_h 28.134 #kJ/mol #14aki/tag + -analytic 1.6394766E+3 2.7846195E-1 -9.329168E+4 -5.9646267E+2 5.8604073E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 14aki/tag; S°: 14aki/tag; Cp: 14aki/tag; V°: 14aki/tag; + +1.000HCO3- + 1.000Zn+2 = ZnCO3 + 1.000H+ + -llnl_gamma 3.4 + log_k -5.577 + #References = LogK/DGf: 13pow/bro; + #References = LogK/DGf: 13pow/bro; V°: Default value; + +1.000F- + 1.000Zn+2 = ZnF+ + -llnl_gamma 4.1 + log_k 1.199 + delta_h 2.748 #kJ/mol #97sve/sho + -analytic 8.9752406E+2 1.4254963E-1 -5.0259745E+4 -3.2528445E+2 3.0793283E+6 + #References = LogK/DGf: 97sve/sho; DHf/DHr: Internal calculation; S°: 97sve/sho; Cp: 97sve/sho; V°: 97sve/sho; + +1.000H2AsO4- + 1.000Zn+2 = ZnH2AsO4+ + -llnl_gamma 4.1 + log_k 0.534 + delta_h -5.671 #kJ/mol #Internal calculation + -analytic 8.3966786E+2 1.3021327E-1 -4.7009052E+4 -3.0428858E+2 2.9028001E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000H2PO4- + 1.000Zn+2 = ZnH2PO4+ + -llnl_gamma 4.1 + log_k 1.593 + #References = LogK/DGf: 73bnri; + #References = LogK/DGf: 73bnri; V°: Default value; + +1.000H2AsO4- + 1.000Zn+2 = ZnHAsO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.937 + delta_h 7.877 #kJ/mol #Internal calculation + -analytic -4.3975167E+2 -5.7657192E-2 -2.1640529E+4 1.8509619E+2 6.0073694E+6 + #References = LogK/DGf: 07mar/acc; DHf/DHr: Internal calculation; S°: 07mar/acc; Cp: 07mar/acc; V°: 07mar/acc; + +1.000HCO3- + 1.000Zn+2 = ZnHCO3+ + -llnl_gamma 4.1 + log_k 1.620 + delta_h 3.560 #kJ/mol #13pow/bro + -analytic 8.3907763E+3 1.2847431E+0 -4.5555549E+5 -3.0460668E+3 2.604861E+7 + #References = LogK/DGf: 13pow/bro; DHf/DHr: 13pow/bro; S°: Internal calculation; Cp: 18las/bla; V°: 18las/bla; + +1.000H2PO4- + 1.000Zn+2 = ZnHPO4 + 1.000H+ + -llnl_gamma 3.4 + log_k -3.912 + #References = LogK/DGf: 73bnri; + #References = LogK/DGf: 73bnri; V°: Default value; + +1.000Zn+2 + 1.000H2O = ZnO + 2.000H+ + -llnl_gamma 3.4 + log_k -19.173 + delta_h 137.231 #kJ/mol #14aki/tag + -analytic 4.3906948E+2 5.5379885E-2 -3.0039744E+4 -1.5627088E+2 1.1273191E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 14aki/tag; S°: 14aki/tag; Cp: 14aki/tag; V°: 14aki/tag; + +1.000Zn+2 + 2.000H2O = ZnO2-2 + 4.000H+ + -llnl_gamma 4.7 + log_k -40.518 + delta_h 172.339 #kJ/mol #14aki/tag + -analytic -9.3081286E+2 -1.5548536E-1 4.01997E+4 3.3714158E+2 -2.8812319E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 14aki/tag; S°: 14aki/tag; Cp: 14aki/tag; V°: 14aki/tag; + +1.000Zn+2 + 1.000H2O = ZnOH+ + 1.000H+ + -llnl_gamma 4.1 + log_k -8.674 + delta_h 46.781 #kJ/mol #14aki/tag + -analytic 4.7637521E+1 1.6290474E-2 -3.8292893E+3 -1.9715903E+1 4.0942952E+4 + #References = LogK/DGf: Internal calculation; DHf/DHr: 14aki/tag; S°: 14aki/tag; Cp: 14aki/tag; V°: 14aki/tag; + +1.000H2PO4- + 1.000Zn+2 = ZnPO4- + 2.000H+ + -llnl_gamma 3.6 + log_k -11.514 + #References = LogK/DGf: 79mat/spo; + #References = LogK/DGf: 79mat/spo; V°: Default value; + +1.000SO4-2 + 1.000Zn+2 = ZnSO4 + -llnl_gamma 3.4 + log_k 2.460 + delta_h 14.000 #kJ/mol #18las/bla + -analytic 1.740406E+3 2.7195031E-1 -9.6340376E+4 -6.3038264E+2 5.6838383E+6 + #References = LogK/DGf: 18las/bla; DHf/DHr: 18las/bla; S°: Internal calculation; V°: Default value; + +1.000ZrO+2 + 2.000H+ = Zr+4 + 1.000H2O + -llnl_gamma 11.0 + log_k 1.722 + delta_h -59.949 #kJ/mol #97asho/sas + -analytic -2.670101E+2 -4.3822917E-2 1.5170181E+4 9.5718067E+1 -5.272473E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000ZrO+2 + 1.000H2O = ZrO2 + 2.000H+ + -llnl_gamma 3.4 + log_k -7.975 + delta_h 36.757 #kJ/mol #97asho/sas + -analytic 4.2075385E+2 6.9561546E-2 -2.5545709E+4 -1.5373316E+2 1.476988E+6 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + +1.000ZrO+2 + 1.000H+ = ZrOH+3 + -llnl_gamma 8.2 + log_k 2.052 + delta_h -34.419 #kJ/mol #97asho/sas + -analytic -4.2410379E+1 -8.4292173E-3 8.5853689E+2 1.6257324E+1 3.4390346E+5 + #References = LogK/DGf: 97asho/sas; DHf/DHr: Internal calculation; S°: 97asho/sas; Cp: 97asho/sas; V°: 97asho/sas; + + + + +PHASES + +2K2SO4.Fe2(SO4)3:14H2O +K4Fe2(SO4)5:14H2O = 2.000Fe+3 + 4.000K+ + 5.000SO4-2 + 14.000H2O + log_k -13.032 + #References = LogK/DGf: 04chr; + #References = LogK/DGf: 04chr; V°: Default value; + +2KCl.FeCl3:H2O +K2FeCl5:H2O = 5.000Cl- + 1.000Fe+3 + 2.000K+ + 1.000H2O + log_k 5.631 + #References = LogK/DGf: 04chr; + #References = LogK/DGf: 04chr; V°: Default value; + +Acanthite(alpha) +Ag2S + 1.000H+ = 2.000Ag+ + 1.000HS- + log_k -36.070 + delta_h 226.837 #kJ/mol #78hel/del + -analytic -8.8668277E+2 -1.3249371E-1 3.7956106E+4 3.2176875E+2 -2.9677242E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Adamite +Zn2AsO4(OH) + 3.000H+ = 1.000H2AsO4- + 2.000Zn+2 + 1.000H2O + log_k 5.711 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Aegerine(alpha) +NaFe(SiO3)2 + 4.000H+ + 2.000H2O = 1.000Fe+3 + 1.000Na+ + 2.000H4SiO4 + log_k 0.921 + delta_h -50.902 #kJ/mol #95rob/hem + -analytic -1.3269183E+3 -1.7923949E-1 8.042349E+4 4.7137251E+2 -4.875199E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 78hel/del; + +Afwillite +Ca3Si2O4(OH)6 + 6.000H+ = 3.000Ca+2 + 2.000H4SiO4 + 2.000H2O + log_k 49.422 + delta_h -264.562 #kJ/mol #10abla/bou + -analytic -1.6142822E+3 -2.1834047E-1 1.0738813E+5 5.7888781E+2 -5.671339E+6 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 52meg; + +Ag(element) +Ag + 0.500O2 + 2.000H+ = 1.000Ag+2 + 1.000H2O + log_k -4.136 + delta_h -10.653 #kJ/mol #Internal calculation + -analytic -4.0915782E+2 -6.3075772E-2 2.3013138E+4 1.4627168E+2 -1.3599563E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Ag2O +Ag2O + 2.000H+ = 2.000Ag+ + 1.000H2O + log_k 12.570 + delta_h -43.307 #kJ/mol #Internal calculation + -analytic -2.8494996E+2 -3.3482379E-2 1.8828474E+4 1.0296307E+2 -9.2655701E+5 + #References = LogK/DGf: 74nau/ryz; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 74nau/ryz; + +Akermanite +Ca2MgSi2O7 + 6.000H+ + 1.000H2O = 2.000Ca+2 + 1.000Mg+2 + 2.000H4SiO4 + log_k 46.094 + delta_h -308.213 #kJ/mol #Internal calculation + -analytic -1.6695244E+3 -2.3351244E-1 1.1207999E+5 5.9635452E+2 -5.8952957E+6 + #References = LogK/DGf: 78hel/del,92ajoh; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Al(element) +Al + 0.750O2 + 3.000H+ = 1.000Al+3 + 1.500H2O + log_k 149.924 + delta_h -958.045 #kJ/mol #By convention + -analytic -6.2729914E+2 -1.0258284E-1 8.3655223E+4 2.2250662E+2 -2.0757715E+6 + #References = S°: 89cox/wag; Cp: 98cha; V°: 95rob/hem; + +Alabandite +MnS + 1.000H+ = 1.000Mn+2 + 1.000HS- + log_k -0.003 + delta_h -24.167 #kJ/mol #Internal calculation + -analytic -9.5452833E+2 -1.5284462E-1 5.2895037E+4 3.4627314E+2 -3.0352852E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Alamosite +PbSiO3 + 2.000H+ + 1.000H2O = 1.000Pb+2 + 1.000H4SiO4 + log_k 6.177 + delta_h -27.117 #kJ/mol #98cha + -analytic -6.464242E+2 -8.7125282E-2 4.0360344E+4 2.3091989E+2 -2.5057398E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 94pan; + +Albite(low) +NaAlSi3O8 + 4.000H+ + 4.000H2O = 1.000Al+3 + 1.000Na+ + 3.000H4SiO4 + log_k 3.007 + delta_h -77.003 #kJ/mol #95rob/hem + -analytic -1.6580418E+3 -2.197277E-1 1.0357481E+5 5.8663771E+2 -6.4383377E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +AlF3 +AlF3 = 1.000Al+3 + 3.000F- + log_k -17.324 + delta_h -34.050 #kJ/mol #89cox/wag + -analytic -2.5363674E+3 -4.1169047E-1 1.384551E+5 9.168972E+2 -8.1243361E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Almandine(alpha) +Fe3Al2Si3O12 + 12.000H+ = 2.000Al+3 + 3.000Fe+2 + 3.000H4SiO4 + log_k 42.180 + delta_h -458.683 #kJ/mol #95rob/hem + -analytic -3.0848427E+3 -4.4981168E-1 1.9672956E+5 1.0990475E+3 -1.0509115E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Alunite(K) +KAl3(OH)6(SO4)2 + 6.000H+ = 3.000Al+3 + 1.000K+ + 2.000SO4-2 + 6.000H2O + log_k -0.523 + delta_h -230.738 #kJ/mol #Internal calculation + -analytic -4.0636275E+3 -6.6562738E-1 2.2900483E+5 1.4699301E+3 -1.2780316E+7 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Alunite(Na) +NaAl3(SO4)2(OH)6 + 6.000H+ = 3.000Al+3 + 1.000Na+ + 2.000SO4-2 + 6.000H2O + log_k 2.340 + delta_h -257.759 #kJ/mol #Internal calculation + -analytic -4.3291826E+3 -7.0539753E-1 2.4414706E+5 1.5659468E+3 -1.3500184E+7 + #References = LogK/DGf: 90sto/cyg; DHf/DHr: Internal calculation; S°: 90sto/cyg; Cp: 90sto/cyg; V°: Default value; + +Amesite +Mg4Al2(Al2Si2)O10(OH)8 + 20.000H+ = 4.000Al+3 + 4.000Mg+2 + 2.000H4SiO4 + 10.000H2O + log_k 69.410 + delta_h -761.722 #kJ/mol #05vid/par + -analytic -4.0615346E+3 -6.1544793E-1 2.5538153E+5 1.4531422E+3 -1.2251219E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05vid/par; S°: 05vid/par; Cp: 05vid/par; V°: 05vid/par; + +Amesite(Fe) +Fe4Al2(Al2Si2)O10(OH)8 + 20.000H+ = 4.000Al+3 + 4.000Fe+2 + 2.000H4SiO4 + 10.000H2O + log_k 57.042 + delta_h -682.162 #kJ/mol #05vid/par + -analytic -3.9260763E+3 -6.0068024E-1 2.4387915E+5 1.4055208E+3 -1.1879079E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05vid/par; S°: 05vid/par; Cp: 05vid/par; V°: 05vid/par; + +Amorphous_silica +SiO2 + 2.000H2O = 1.000H4SiO4 + log_k -2.697 + delta_h 15.949 #kJ/mol #00gun/arn + -analytic -3.5339604E+2 -4.0433695E-2 2.2631079E+4 1.2344453E+2 -1.6539534E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 00gun/arn; S°: 00gun/arn; Cp: 00gun/arn; V°: 78hel/del; + +Analcime +Na0.99Al0.99Si2.01O6:H2O + 3.960H+ + 1.040H2O = 0.990Al+3 + 0.990Na+ + 2.010H4SiO4 + log_k 6.654 + delta_h -98.000 #kJ/mol #04neu/hov + -analytic -1.3403358E+3 -1.8135021E-1 8.3684586E+4 4.7527556E+2 -4.9476886E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04neu/hov; S°: 82joh/flo, 04neu/hov; Cp: 82joh/flo; V°: 97coo/alb; + +Andalusite +Al2SiO5 + 6.000H+ = 2.000Al+3 + 1.000H4SiO4 + 1.000H2O + log_k 16.206 + delta_h -244.610 #kJ/mol #Internal calculation + -analytic -1.339469E+3 -2.048042E-1 8.5279067E+4 4.7661954E+2 -4.3249835E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Andradite +Ca3Fe2Si3O12 + 12.000H+ = 3.000Ca+2 + 2.000Fe+3 + 3.000H4SiO4 + log_k 33.787 + delta_h -327.864 #kJ/mol #Internal calculation + -analytic -2.9077837E+3 -4.2372897E-1 1.7981493E+5 1.040602E+3 -9.7870213E+6 + #References = LogK/DGf: 78hel/del,92ajoh; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Anglesite +PbSO4 = 1.000Pb+2 + 1.000SO4-2 + log_k -7.848 + delta_h 11.550 #kJ/mol #89cox/wag + -analytic -1.6531905E+3 -2.6395706E-1 9.1051907E+4 5.9877724E+2 -5.5987833E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 78hel/del; V°: 95rob/hem; + +Anhydrite +CaSO4 = 1.000Ca+2 + 1.000SO4-2 + log_k -4.436 + delta_h -17.940 #kJ/mol #95rob/hem + -analytic -1.6180709E+3 -2.6204311E-1 8.9584938E+4 5.866302E+2 -5.3589079E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Anilite +Cu1.75S + 1.000H+ = 1.500Cu+ + 0.250Cu+2 + 1.000HS- + log_k -31.220 + delta_h 176.426 #kJ/mol #Internal calculation + -analytic -8.8799094E+2 -1.3923697E-1 3.8770491E+4 3.2302098E+2 -2.7598554E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 95rob/hem; Cp: 00pui; V°: 95rob/hem; + +Annite +KFe3(AlSi3)O10(OH)2 + 10.000H+ = 1.000Al+3 + 3.000Fe+2 + 1.000K+ + 3.000H4SiO4 + log_k 32.771 + delta_h -306.153 #kJ/mol #92cir/nav + -analytic -2.6382558E+3 -3.7460641E-1 1.6621477E+5 9.4111433E+2 -9.2002058E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 92cir/nav; S°: 95dac/ben; Cp: 95dac/ben; V°: 78hel/del; + +Anorthite +Ca(Al2Si2)O8 + 8.000H+ = 2.000Al+3 + 1.000Ca+2 + 2.000H4SiO4 + log_k 24.235 + delta_h -303.522 #kJ/mol #95rob/hem + -analytic -1.9788284E+3 -2.9190197E-1 1.2612201E+5 7.0425974E+2 -6.7173266E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Antarcticite +CaCl2:6H2O = 1.000Ca+2 + 2.000Cl- + 6.000H2O + log_k 3.947 + delta_h 13.990 #kJ/mol #87gar/par + -analytic -1.6295682E+3 -2.3838587E-1 8.6900443E+4 5.9279239E+2 -4.7737295E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 87gar/par; S°: 87gar/par; V°: 63wyc; + +Anthophyllite +Mg7Si8O22(OH)2 + 14.000H+ + 8.000H2O = 7.000Mg+2 + 8.000H4SiO4 + log_k 73.783 + delta_h -583.247 #kJ/mol #95rob/hem + -analytic -5.2321622E+3 -7.0079895E-1 3.3845592E+5 1.8579984E+3 -1.9360477E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Antigorite +Mg48Si34O85(OH)62 + 96.000H+ = 48.000Mg+2 + 34.000H4SiO4 + 11.000H2O + log_k 500.080 + delta_h -3743.421 #kJ/mol #98hol/pow + -analytic -2.9383249E+4 -4.0195982E+0 1.8738549E+6 1.0481455E+4 -1.0123582E+8 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98hol/pow; S°: 98hol/pow; Cp: 98hol/pow; V°: 98hol/pow; + +Antlerite +Cu3SO4(OH)4 + 4.000H+ = 3.000Cu+2 + 1.000SO4-2 + 4.000H2O + log_k 8.912 + delta_h -128.158 #kJ/mol #Internal calculation + -analytic -2.3201815E+3 -3.6568954E-1 1.3242642E+5 8.3938238E+2 -7.3811544E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: 90rob/cam; + +Aplowite +CoSO4:H2O = 1.000Co+2 + 1.000SO4-2 + 1.000H2O + log_k -1.049 + delta_h -52.050 #kJ/mol #74nau/ryz + -analytic -1.7188433E+3 -2.6476287E-1 9.6596288E+4 6.203035E+2 -5.5249789E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; V°: 94pan; + +Aragonite +CaCO3 + 1.000H+ = 1.000HCO3- + 1.000Ca+2 + log_k 2.014 + delta_h -25.150 #kJ/mol #87gar/par + -analytic -8.590273E+2 -1.3909045E-1 4.7686137E+4 3.1246802E+2 -2.721065E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 87gar/par; S°: 87gar/par; Cp: 87gar/par; V°: 78hel/del,82plu/bus; + +Arcanite +K2(SO4) = 2.000K+ + 1.000SO4-2 + log_k -1.849 + delta_h 24.080 #kJ/mol #98cha + -analytic -1.4895978E+3 -2.3691323E-1 8.2162114E+4 5.4168048E+2 -5.1150985E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 95rob/hem; + +Argutite(alpha) +GeO2 + 2.000H2O = 1.000Ge(OH)4 + log_k -5.024 + delta_h 34.742 #kJ/mol #98pok/sch + -analytic -1.4824527E+2 -1.9630913E-2 6.6761533E+3 5.3445441E+1 -4.9465477E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98pok/sch; S°: 98pok/sch; Cp: 98pok/sch; V°: 98pok/sch; + +Argutite(beta) +GeO2 + 2.000H2O = 1.000Ge(OH)4 + log_k -1.975 + #delta_h 0.000 #kJ/mol + -analytic -1.4819636E+2 -1.909519E-2 7.9209063E+3 5.2947428E+1 -5.0374798E+5 + #References = LogK/DGf: Internal calculation; Cp: 98pok/sch; V°: Default value; + +Arsenocrandallite +CaAl3(AsO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 2.000H2AsO4- + 1.000Ca+2 + 6.000H2O + log_k 10.146 + #References = LogK/DGf: 93sch/got; + #References = LogK/DGf: 93sch/got; V°: Default value; + +Arsenoflorencite(Ce) +CeAl3(AsO4)2(OH)6 + 10.000H+ = 3.000Al+3 + 2.000H2AsO4- + 1.000Ce+3 + 6.000H2O + log_k 9.351 + #References = LogK/DGf: 93sch/got; + #References = LogK/DGf: 93sch/got; V°: Default value; + +Arsenoflorencite(La) +LaAl3(AsO4)2(OH)6 + 10.000H+ = 3.000Al+3 + 2.000H2AsO4- + 1.000La+3 + 6.000H2O + log_k 9.628 + #References = LogK/DGf: 93sch/got; + #References = LogK/DGf: 93sch/got; V°: Default value; + +Arsenogorceixite +BaAl3(AsO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 2.000H2AsO4- + 1.000Ba+2 + 6.000H2O + log_k 7.115 + #References = LogK/DGf: 93sch/got; + #References = LogK/DGf: 93sch/got; V°: Default value; + +Arsenogoyazite +SrAl3(AsO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 2.000H2AsO4- + 1.000Sr+2 + 6.000H2O + log_k 9.933 + #References = LogK/DGf: 93sch/got; + #References = LogK/DGf: 93sch/got; V°: Default value; + +Arsenolite +As2O3 + 3.000H2O = 2.000H2AsO3- + 2.000H+ + log_k -19.864 + delta_h 96.123 #kJ/mol #Internal calculation + -analytic -4.9427978E+2 -9.1883532E-2 1.7334955E+4 1.8383582E+2 -9.9745764E+5 + #References = LogK/DGf: 96pok/gou; DHf/DHr: Internal calculation; S°: 96pok/gou; Cp: 96pok/gou; V°: 96pok/gou; + +Arsenopyrite +FeAsS + 1.000H+ + 1.500H2O = 1.000AsH3 + 1.000Fe+2 + 1.000HS- + 0.750O2 + log_k -92.129 + delta_h 525.884 #kJ/mol #Internal calculation + -analytic -5.6913698E+2 -9.5561738E-2 5.3458889E+2 2.0987371E+2 -1.3877748E+6 + #References = LogK/DGf: 08per/pok; DHf/DHr: Internal calculation; S°: 08per/pok; Cp: 08per/pok; V°: 08per/pok; + +Artinite +Mg2(OH)2(CO3):3H2O + 3.000H+ = 1.000HCO3- + 2.000Mg+2 + 5.000H2O + log_k 20.142 + delta_h -132.468 #kJ/mol #73hem/rob + -analytic -1.2920631E+3 -1.9865269E-1 7.5563611E+4 4.6912486E+2 -3.8070101E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 73hem/rob; S°: 72hem/rob; Cp: 78hel/del; V°: 78hel/del; + +As(element) +As + 1.500H2O = 1.000AsH3 + 0.750O2 + log_k -81.939 + delta_h 487.814 #kJ/mol #Internal calculation + -analytic 2.8384136E+2 4.472113E-2 -4.3128642E+4 -1.0058438E+2 1.2827157E+6 + #References = S°: 73hul/des; Cp: 73hul/des; V°: 96pok/gou; + +As2O5 +As2O5 + 3.000H2O = 2.000H2AsO4- + 2.000H+ + log_k 2.238 + delta_h -36.939 #kJ/mol #01gas/aza + -analytic -1.0425421E+3 -1.7648403E-1 5.8968029E+4 3.7952389E+2 -3.5102109E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 01gas/aza; S°: 01gas/aza; Cp: 01gas/aza; V°: 84pan/stu; + +Atacamite +Cu4Cl2(OH)6 + 6.000H+ = 2.000Cl- + 4.000Cu+2 + 6.000H2O + log_k 14.926 + delta_h -142.094 #kJ/mol #Internal calculation + -analytic -2.5884643E+3 -4.0624673E-1 1.4553345E+5 9.3940336E+2 -7.8316144E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: 90rob/cam; + +Au(element) +Au + 0.750O2 + 3.000H+ = 1.000Au+3 + 1.500H2O + log_k -11.446 + delta_h -10.259 #kJ/mol #Internal calculation + -analytic -6.2441652E+2 -9.8368017E-2 3.3850496E+4 2.2265417E+2 -1.9715639E+6 + #References = S°: 95rob/hem; Cp: 78hel/del; V°: 78hel/del; + +Augelite +Al2PO4(OH)3 + 5.000H+ = 2.000Al+3 + 1.000H2PO4- + 3.000H2O + log_k 10.277 + #References = LogK/DGf: 79vie/tar; + #References = LogK/DGf: 79vie/tar; V°: 63wyc; + +Austinite +CaZnAsO4(OH) + 3.000H+ = 1.000H2AsO4- + 1.000Ca+2 + 1.000Zn+2 + 1.000H2O + log_k 6.881 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Azurite +Cu3(OH)2(CO3)2 + 4.000H+ = 2.000HCO3- + 3.000Cu+2 + 2.000H2O + log_k 3.750 + delta_h -83.679 #kJ/mol #Internal calculation + -analytic -2.1870066E+3 -3.4835539E-1 1.2025145E+5 7.9413505E+2 -6.5551758E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: 78hel/del; + +B(OH)3 +B(OH)3 = 1.000B(OH)3 + log_k -0.158 + delta_h 22.474 #kJ/mol #89cox/wag + -analytic -1.6282655E+2 -2.1070484E-2 8.2789957E+3 5.9514064E+1 -5.4057481E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +B2O3 +B2O3 + 3.000H2O = 2.000B(OH)3 + log_k 5.565 + delta_h -13.662 #kJ/mol #89cox/wag + -analytic -2.7605646E+2 -3.5653136E-2 1.7965697E+4 9.8924339E+1 -1.1367477E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Ba3(AsO4)2 +Ba3(AsO4)2 + 4.000H+ = 2.000H2AsO4- + 3.000Ba+2 + log_k 15.320 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: Default value; + +BaHAsO4:H2O +BaHAsO4:H2O + 1.000H+ = 1.000H2AsO4- + 1.000Ba+2 + 1.000H2O + log_k -6.039 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: Default value; + +BaHPO4 +BaHPO4 + 1.000H+ = 1.000Ba+2 + 1.000H2PO4- + log_k -7.410 + delta_h -25.577 #kJ/mol #71par/wag + -analytic -9.1213779E+2 -1.4085955E-1 5.0075968E+4 3.2749001E+2 -2.8075415E+6 + #References = LogK/DGf: 66spi/mik; DHf/DHr: 71par/wag; S°: Internal calculation; V°: Default value; + +Barite +BaSO4 = 1.000Ba+2 + 1.000SO4-2 + log_k -10.051 + delta_h 26.335 #kJ/mol #Internal calculation + -analytic -1.5795404E+3 -2.5599158E-1 8.5700701E+4 5.7308569E+2 -5.3061519E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Bassanite +CaSO4:0.5H2O = 1.000Ca+2 + 1.000SO4-2 + 0.500H2O + log_k -3.919 + delta_h -17.357 #kJ/mol #Internal calculation + -analytic -1.5834316E+3 -2.5347761E-1 8.8114917E+4 5.7346485E+2 -5.2850565E+6 + #References = LogK/DGf: 06bla/las; DHf/DHr: Internal calculation; S°: CODATA87; Cp: 06bla/pia; V°: 93bar; + +Beidellite(Ca) +Ca0.17Al2.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 2.340Al+3 + 0.170Ca+2 + 3.660H4SiO4 + log_k 5.788 + delta_h -199.096 #kJ/mol #15bla/vie + -analytic -2.4532307E+3 -3.3777719E-1 1.5377736E+5 8.6747751E+2 -9.1169893E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Beidellite(K) +K0.34Al2.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 2.340Al+3 + 0.340K+ + 3.660H4SiO4 + log_k 4.620 + delta_h -180.563 #kJ/mol #15bla/vie + -analytic -2.4366989E+3 -3.3467927E-1 1.5217638E+5 8.619875E+2 -9.0876414E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Beidellite(Mg) +Mg0.17Al2.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 2.340Al+3 + 0.170Mg+2 + 3.660H4SiO4 + log_k 5.243 + delta_h -200.276 #kJ/mol #15bla/vie + -analytic -2.4698191E+3 -3.397414E-1 1.5473238E+5 8.731313E+2 -9.1671514E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Beidellite(Na) +Na0.34Al2.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 2.340Al+3 + 0.340Na+ + 3.660H4SiO4 + log_k 5.117 + delta_h -189.181 #kJ/mol #15bla/vie + -analytic -2.4563509E+3 -3.3672371E-1 1.5363066E+5 8.6862698E+2 -9.1362932E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +BeidelliteSBId +Ca0.185K0.104(Si3.574Al0.426)(Al1.812Mg0.090Fe0.112)O10(OH)2 + 7.704H+ + 2.296H2O = 2.238Al+3 + 0.185Ca+2 + 0.112Fe+3 + 0.104K+ + 0.090Mg+2 + 3.574H4SiO4 + log_k 7.597 + delta_h -216.148 #kJ/mol #12gai/bla + -analytic -2.4917268E+3 -3.5177889E-1 1.5494595E+5 8.8349303E+2 -9.0342882E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 12gai/bla; S°: 12gai/bla; Cp: 12gai/bla; V°: 12gai/bla; + +Berlinite +AlPO4 + 2.000H+ = 1.000Al+3 + 1.000H2PO4- + log_k 1.207 + delta_h -107.151 #kJ/mol #Internal calculation + -analytic -1.0573736E+3 -1.7484841E-1 6.1600673E+4 3.8046565E+2 -3.3188334E+6 + #References = LogK/DGf: 82wag/eva; DHf/DHr: Internal calculation; S°: 68wag/eva; Cp: 74nau/ryz, 76wag/eva, 71par/wag; V°: 95rob/hem; + +Berndtite +SnS2 + 0.750H2O = 1.500HS- + 1.000Sn+2 + 0.250S2O3-2 + log_k -32.151 + delta_h 171.770 #kJ/mol #Internal calculation + -analytic -1.5673577E+3 -2.5297031E-1 7.7602812E+4 5.6962368E+2 -5.2578723E+6 + #References = LogK/DGf: 85jac/hel; DHf/DHr: Internal calculation; S°: 85jac/hel; Cp: 85jac/hel; V°: 85jac/hel; + +BerthierineISGS +(Si1.332Al0.668)(Al0.976Fe1.622Mg0.157)O5(OH)4 + 8.672H+ = 1.644Al+3 + 1.440Fe+2 + 0.157Mg+2 + 1.332H4SiO4 + 0.182Fe+3 + 3.672H2O + log_k 28.891 + delta_h -320.787 #kJ/mol #14bla/gai + -analytic -1.9377506E+3 -2.8270535E-1 1.2290255E+5 6.9063516E+2 -6.241976E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 14bla/gai; S°: 14bla/gai; Cp: 14bla/gai; V°: 14bla/gai; + +Berthierine(FeII) +(Fe2Al)(SiAl)O5(OH)4 + 10.000H+ = 2.000Al+3 + 2.000Fe+2 + 1.000H4SiO4 + 5.000H2O + log_k 33.710 + delta_h -369.411 #kJ/mol #15bla/vie + -analytic -1.973861E+3 -2.9595392E-1 1.2535721E+5 7.0492903E+2 -6.1284403E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Berthierine(FeIII) +(Fe2.67Al0.33)(Si1.34Al0.66)O5(OH)4 + 8.640H+ = 0.990Al+3 + 2.340Fe+2 + 1.340H4SiO4 + 0.330Fe+3 + 3.640H2O + log_k 28.921 + delta_h -297.641 #kJ/mol #15bla/vie + -analytic -1.9010637E+3 -2.7605598E-1 1.2010468E+5 6.7840745E+2 -6.1529544E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Berthierite +FeSb2S4 + 6.000H2O = 1.000Fe+2 + 4.000HS- + 2.000Sb(OH)3 + 2.000H+ + log_k -61.058 + delta_h 307.851 #kJ/mol #Internal calculation + -analytic -2.7120828E+3 -4.5157008E-1 1.2837625E+5 9.8993258E+2 -8.3950548E+6 + #References = LogK/DGf: 92sea/rob; DHf/DHr: Internal calculation; S°: 92sea/rob; Cp: 92sea/rob; V°: 92sea/rob; + +Beudantite +PbFe3(AsO4)2(OH)5:H2O + 9.000H+ = 2.000H2AsO4- + 3.000Fe+3 + 1.000Pb+2 + 6.000H2O + log_k -9.342 + #References = LogK/DGf: 04gab/vie; + #References = LogK/DGf: 04gab/vie; V°: Default value; + +Bieberite +CoSO4:7H2O = 1.000Co+2 + 1.000SO4-2 + 7.000H2O + log_k -2.345 + delta_h 11.840 #kJ/mol #74nau/ryz + -analytic -1.6645723E+3 -2.5502938E-1 9.0786352E+4 6.0374082E+2 -5.347068E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 94pan; + +Bilinite +Fe3(SO4)4:22H2O = 2.000Fe+3 + 4.000SO4-2 + 1.000Fe+2 + 22.000H2O + log_k -16.343 + delta_h 7.380 #kJ/mol #02hem/sea + -analytic -7.1379563E+3 -1.0362887E+0 3.8586546E+5 2.5778164E+3 -2.1534911E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 69bol/ptu; + +Bischofite +MgCl2:6H2O = 2.000Cl- + 1.000Mg+2 + 6.000H2O + log_k 4.466 + delta_h -8.710 #kJ/mol #74nau/ryz + -analytic -1.6137748E+3 -2.4625715E-1 8.8110778E+4 5.8693541E+2 -4.9954494E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 74nau/ryz; S°: Internal calculation; Cp: 74nau/ryz; V°: 63wyc; + +Bloedite +Na2Mg(SO4)2:4H2O = 1.000Mg+2 + 2.000Na+ + 2.000SO4-2 + 4.000H2O + log_k -2.346 + #References = LogK/DGf: 84har/mol; + #References = LogK/DGf: 84har/mol; V°: 63wyc; + +Bobbierite +Mg3(PO4)2:8H2O + 4.000H+ = 3.000Mg+2 + 2.000H2PO4- + 8.000H2O + log_k 13.928 + #References = LogK/DGf: 63tay/fra, 96bou; + #References = LogK/DGf: 63tay/fra, 96bou; V°: 84nri; + +Boehmite +AlO(OH) + 3.000H+ = 1.000Al+3 + 2.000H2O + log_k 7.625 + delta_h -113.660 #kJ/mol #95rob/hem + -analytic -4.7846065E+2 -7.8925715E-2 2.9738634E+4 1.7148206E+2 -1.2842726E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Bornite(alpha) +Cu5FeS4 + 4.000H+ = 4.000Cu+ + 1.000Cu+2 + 1.000Fe+2 + 4.000HS- + log_k -107.495 + delta_h 563.866 #kJ/mol #95rob/hem + -analytic -3.6594623E+3 -5.7956556E-1 1.6798484E+5 1.3295872E+3 -1.1434856E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 78hel/del,70pan/kin; V°: 95rob/hem; + +Brochantite +Cu4SO4(OH)6 + 6.000H+ = 4.000Cu+2 + 1.000SO4-2 + 6.000H2O + log_k 15.543 + delta_h -175.083 #kJ/mol #Internal calculation + -analytic -2.7209001E+3 -4.2572542E-1 1.5456015E+5 9.8537993E+2 -8.2921862E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 95rob/hem; V°: 95rob/hem; + +Bromellite +BeO + 2.000H+ = 1.000Be+2 + 1.000H2O + log_k 6.292 + delta_h -59.205 #kJ/mol #89cox/wag + -analytic -3.4398439E+2 -5.3311223E-2 2.063174E+4 1.2421191E+2 -9.2288712E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Brucite +Mg(OH)2 + 2.000H+ = 1.000Mg+2 + 2.000H2O + log_k 17.112 + delta_h -114.518 #kJ/mol #08bla + -analytic -3.5641635E+2 -5.3167189E-2 2.4317829E+4 1.2873122E+2 -9.5286882E+5 + #References = LogK/DGf: 08bla; DHf/DHr: 08bla; S°: Internal calculation; Cp: 95rob/hem; V°: 95rob/hem; + +Brushite +CaHPO4:2H2O + 1.000H+ = 1.000Ca+2 + 1.000H2PO4- + 2.000H2O + log_k 0.602 + delta_h -7.375 #kJ/mol #Internal calculation + -analytic -9.002507E+2 -1.5102401E-1 4.7493595E+4 3.299399E+2 -2.6515612E+6 + #References = LogK/DGf: 84nan; DHf/DHr: Internal calculation; S°: 84nan; Cp: 70gre/mor, after 64aega/wak and bega/wak; V°: 84nri; + +Bunsenite +NiO + 2.000H+ = 1.000Ni+2 + 1.000H2O + log_k 12.505 + delta_h -106.030 #kJ/mol #90hem + -analytic -3.4458754E+2 -5.4041547E-2 2.3408881E+4 1.2361235E+2 -9.9378264E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 90hem; S°: 90hem; Cp: 95rob/hem; V°: 78hel/del; + +Burkeite +Na6CO3(SO4)2 + 1.000H+ = 1.000HCO3- + 6.000Na+ + 2.000SO4-2 + log_k -0.770 + #References = LogK/DGf: 84har/mol; + #References = LogK/DGf: 84har/mol; V°: 63wyc; + +C(element) +C + 1.000O2 + 1.000H2O = 1.000HCO3- + 1.000H+ + log_k 64.163 + delta_h -391.966 #kJ/mol #By convention + -analytic -7.4217625E+2 -1.2227979E-1 6.2957072E+4 2.6790665E+2 -2.7805115E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +C0.7SH +Ca1.4Si2O5.9496H1.0992:1.378H2O + 2.800H+ + 0.6724H2O = 1.400Ca+2 + 2.000H4SiO4 + log_k 17.796 + delta_h -99.315 #kJ/mol #Internal calculation + -analytic -1.0799065E+3 -1.389491E-1 7.0714511E+4 3.8364667E+2 -4.2096302E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C0.8SH +Ca1.6Si2O6.1698H1.1396:1.6122H2O + 3.200H+ + 0.218H2O = 1.600Ca+2 + 2.000H4SiO4 + log_k 21.184 + delta_h -118.525 #kJ/mol #Internal calculation + -analytic -1.1396811E+3 -1.4803607E-1 7.4806082E+4 4.0544805E+2 -4.369437E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C0.9SH +Ca1.8Si2O6.4048H1.2096:1.7014H2O + 3.600H+ = 1.800Ca+2 + 2.000H4SiO4 + 0.1062H2O + log_k 25.247 + delta_h -142.264 #kJ/mol #Internal calculation + -analytic -1.1870726E+3 -1.5556596E-1 7.8435929E+4 4.2278161E+2 -4.4908616E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C1SH +Ca2Si2O6.6436H1.2872:1.7542H2O + 4.000H+ = 2.000Ca+2 + 2.000H4SiO4 + 0.3978H2O + log_k 29.474 + delta_h -167.108 #kJ/mol #Internal calculation + -analytic -1.2759222E+3 -1.687102E-1 8.4531036E+4 4.5493777E+2 -4.7589472E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C1.1SH +Ca2.2Si2O6.8821H1.3642:1.867H2O + 4.400H+ = 2.200Ca+2 + 2.000H4SiO4 + 0.7491H2O + log_k 33.758 + delta_h -191.888 #kJ/mol #Internal calculation + -analytic -1.3444716E+3 -1.7902986E-1 8.9443229E+4 4.7984377E+2 -4.9539663E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C1.2SH +Ca2.4Si2O7.1203H1.4406:2.0692H2O + 4.800H+ = 2.400Ca+2 + 2.000H4SiO4 + 1.1895H2O + log_k 38.095 + delta_h -216.390 #kJ/mol #Internal calculation + -analytic -1.4129647E+3 -1.892025E-1 9.4334986E+4 5.0474601E+2 -5.146218E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C1.3SH +Ca2.6Si2O7.3957H1.5914:2.1702H2O + 5.200H+ = 2.600Ca+2 + 2.000H4SiO4 + 1.5659H2O + log_k 42.473 + delta_h -241.097 #kJ/mol #Internal calculation + -analytic -1.4826299E+3 -1.9955627E-1 9.9299385E+4 5.300773E+2 -5.3418257E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C1.4SH +Ca2.8Si2O7.687H1.774:2.2274H2O + 5.600H+ = 2.800Ca+2 + 2.000H4SiO4 + 1.9144H2O + log_k 46.935 + delta_h -266.266 #kJ/mol #Internal calculation + -analytic -1.5527962E+3 -2.0998834E-1 1.0431442E+5 5.5559198E+2 -5.5388847E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C1.5SH +Ca3Si2O7.9783H1.9566:2.2848H2O + 6.000H+ = 3.000Ca+2 + 2.000H4SiO4 + 2.2631H2O + log_k 51.442 + delta_h -291.690 #kJ/mol #Internal calculation + -analytic -1.6002727E+3 -2.1736724E-1 1.0802648E+5 5.7299087E+2 -5.656187E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C1.6SH +Ca3.2Si2O8.2682H2.1364:2.3446H2O + 6.400H+ = 3.200Ca+2 + 2.000H4SiO4 + 2.6128H2O + log_k 55.989 + delta_h -317.358 #kJ/mol #Internal calculation + -analytic -1.6460458E+3 -2.2451827E-1 1.1165267E+5 5.8977983E+2 -5.7675717E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C0.7A0.01SH +Ca1.4Al0.04Si2O6.0128H1.1056:1.4156H2O + 2.920H+ + 0.5716H2O = 0.040Al+3 + 1.400Ca+2 + 2.000H4SiO4 + log_k 17.949 + delta_h -103.921 #kJ/mol #Internal calculation + -analytic -1.0965647E+3 -1.4190979E-1 7.1801805E+4 3.8955699E+2 -4.2609978E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C0.8A0.01SH +Ca1.6Al0.04Si2O6.2343H1.1486:1.63H2O + 3.320H+ + 0.1357H2O = 0.040Al+3 + 1.600Ca+2 + 2.000H4SiO4 + log_k 21.541 + delta_h -124.405 #kJ/mol #Internal calculation + -analytic -1.1563628E+3 -1.5102639E-1 7.5961503E+4 4.113641E+2 -4.4213297E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C1.1A0.01SH +Ca2.2Al0.04Si2O6.9455H1.371:1.885H2O + 4.520H+ = 0.040Al+3 + 2.200Ca+2 + 2.000H4SiO4 + 0.8305H2O + log_k 34.217 + delta_h -198.369 #kJ/mol #Internal calculation + -analytic -1.3619414E+3 -1.8212281E-1 9.0678169E+4 4.8603839E+2 -5.0089959E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C1.2A0.01SH +Ca2.4Al0.04Si2O7.1845H1.449:2.0794H2O + 4.920H+ = 0.040Al+3 + 2.400Ca+2 + 2.000H4SiO4 + 1.2639H2O + log_k 38.539 + delta_h -222.821 #kJ/mol #Internal calculation + -analytic -1.4304627E+3 -1.9230858E-1 9.5568963E+4 5.1094988E+2 -5.2014938E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C1.3A0.01SH +Ca2.6Al0.04Si2O7.4606H1.6012:2.1732H2O + 5.320H+ = 0.040Al+3 + 2.600Ca+2 + 2.000H4SiO4 + 1.6338H2O + log_k 42.904 + delta_h -247.485 #kJ/mol #Internal calculation + -analytic -1.5001527E+3 -2.0267446E-1 1.0053261E+5 5.3628926E+2 -5.3973284E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C1.4A0.01SH +Ca2.8Al0.04Si2O7.7502H1.7804:2.2294H2O + 5.720H+ = 0.040Al+3 + 2.800Ca+2 + 2.000H4SiO4 + 1.9796H2O + log_k 47.302 + delta_h -272.330 #kJ/mol #Internal calculation + -analytic -1.5698685E+3 -2.1305369E-1 1.0550505E+5 5.6164131E+2 -5.5930024E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C1.5A0.01SH +Ca3Al0.04Si2O8.0399H1.9598:2.2858H2O + 6.120H+ = 0.040Al+3 + 3.000Ca+2 + 2.000H4SiO4 + 2.3257H2O + log_k 51.724 + delta_h -297.311 #kJ/mol #Internal calculation + -analytic -1.6156273E+3 -2.2020888E-1 1.0909469E+5 5.7842436E+2 -5.7044556E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C1.6A0.01SH +Ca3.2Al0.04Si2O8.3296H2.1392:2.3446H2O + 6.520H+ = 0.040Al+3 + 3.200Ca+2 + 2.000H4SiO4 + 2.6742H2O + log_k 56.220 + delta_h -322.694 #kJ/mol #Internal calculation + -analytic -1.661392E+3 -2.2736109E-1 1.1270564E+5 5.9521001E+2 -5.8158601E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C0.7A0.025SH +Ca1.4Al0.1Si2O6.1077H1.1154:1.5092H2O + 3.100H+ + 0.3831H2O = 0.100Al+3 + 1.400Ca+2 + 2.000H4SiO4 + log_k 18.203 + delta_h -110.731 #kJ/mol #Internal calculation + -analytic -1.121563E+3 -1.462932E-1 7.3427015E+4 3.9843325E+2 -4.3370047E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C0.8A0.025SH +Ca1.6Al0.1Si2O6.331H1.162:1.6746H2O + 3.500H+ = 0.100Al+3 + 1.600Ca+2 + 2.000H4SiO4 + 0.0056H2O + log_k 22.108 + delta_h -133.284 #kJ/mol #Internal calculation + -analytic -1.1793458E+3 -1.5519884E-1 7.7582015E+4 4.1950822E+2 -4.4918796E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C0.7A0.05SH +Ca1.4Al0.2Si2O6.2658H1.1316:1.6968H2O + 3.400H+ + 0.0374H2O = 0.200Al+3 + 1.400Ca+2 + 2.000H4SiO4 + log_k 19.290 + delta_h -125.656 #kJ/mol #Internal calculation + -analytic -1.1632315E+3 -1.5354988E-1 7.6321758E+4 4.1323449E+2 -4.4627952E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C0.8A0.05SH +Ca1.6Al0.2Si2O6.4921H1.1842:1.7636H2O + 3.800H+ = 0.200Al+3 + 1.600Ca+2 + 2.000H4SiO4 + 0.2557H2O + log_k 23.173 + delta_h -148.678 #kJ/mol #Internal calculation + -analytic -1.217671E+3 -1.621328E-1 8.0314689E+4 4.3309156E+2 -4.609113E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +C2AH8 +Ca2Al2O5:8H2O + 10.000H+ = 2.000Al+3 + 2.000Ca+2 + 13.000H2O + log_k 59.723 + delta_h -436.130 #kJ/mol #06bla/las + -analytic -1.7346637E+3 -2.3804512E-1 1.1041064E+5 6.232244E+2 -4.1857412E+6 + #References = LogK/DGf: 06bla/las; DHf/DHr: 06bla/las; S°: Internal calculation; V°: 92wol; + +C2SHa +Ca2(HSiO4)(OH) + 4.000H+ = 2.000Ca+2 + 1.000H4SiO4 + 1.000H2O + log_k 35.545 + delta_h -195.771 #kJ/mol #10abla/bou + -analytic -9.2430752E+2 -1.2731736E-1 6.2844135E+4 3.3224777E+2 -3.1195834E+6 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 10abla/bou; + +C3AH6 +Ca3Al2(OH)12 + 12.000H+ = 2.000Al+3 + 3.000Ca+2 + 12.000H2O + log_k 80.332 + delta_h -584.260 #kJ/mol #99sch/nav + -analytic -1.7858029E+3 -2.8803505E-1 1.1970595E+5 6.4758061E+2 -4.6117004E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: 99sch/nav; S°: Internal calculation; Cp: 79ede/sat; V°: 92wol; + +C3FH6 +Ca3Fe2(OH)12 + 12.000H+ = 3.000Ca+2 + 2.000Fe+3 + 12.000H2O + log_k 72.382 + delta_h -509.370 #kJ/mol #85bab/mat + -analytic -1.9413488E+3 -3.0335333E-1 1.2528639E+5 7.0390811E+2 -5.1390961E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 85bab/mat; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 97tay; + +C4AH13 +Ca4Al2O7:13H2O + 14.000H+ = 2.000Al+3 + 4.000Ca+2 + 20.000H2O + log_k 103.670 + delta_h -647.400 #kJ/mol #76hou/ste + -analytic -2.1674746E+3 -3.2685802E-1 1.4528384E+5 7.8649867E+2 -5.7626461E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: 76hou/ste; S°: Internal calculation; Cp: 10bbla/bou; V°: 92wol; + +C4FH13 +Ca4Fe2O7:13H2O + 14.000H+ = 4.000Ca+2 + 2.000Fe+3 + 20.000H2O + log_k 95.142 + delta_h -569.205 #kJ/mol #85bab/mat + -analytic -2.2790678E+3 -3.4978791E-1 1.4486256E+5 8.3140351E+2 -5.744869E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 85bab/mat; S°: 10bbla/bou; Cp: 85bab/mat; V°: 97tay; + +Ca(element) +Ca + 0.500O2 + 2.000H+ = 1.000Ca+2 + 1.000H2O + log_k 139.842 + delta_h -822.763 #kJ/mol #89cox/wag + -analytic -3.6438219E+2 -5.800883E-2 6.2982687E+4 1.3095262E+2 -1.2230594E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Ca3(AsO4)2:3.66H2O +Ca3(AsO4)2:3.66H2O + 4.000H+ = 2.000H2AsO4- + 3.000Ca+2 + 3.660H2O + log_k 16.774 + #References = LogK/DGf: 99bot/bro; + #References = LogK/DGf: 99bot/bro; V°: Default value; + +Ca4(OH)2(AsO4)2:4H2O +Ca4(OH)2(AsO4)2:4H2O + 6.000H+ = 2.000H2AsO4- + 4.000Ca+2 + 6.000H2O + log_k 37.096 + #References = LogK/DGf: 99bot/bro; + #References = LogK/DGf: 99bot/bro; V°: Default value; + +Ca4H(PO4)3:2.5H2O +Ca4H(PO4)3:2.5H2O + 5.000H+ = 4.000Ca+2 + 3.000H2PO4- + 2.500H2O + log_k 11.813 + #References = LogK/DGf: 84nan; + #References = LogK/DGf: 84nan; V°: Default value; + +Ca4H(PO4)3:3H2O +Ca4H(PO4)3:3H2O + 5.000H+ = 4.000Ca+2 + 3.000H2PO4- + 3.000H2O + log_k 10.118 + #References = LogK/DGf: NIST46.4; + #References = LogK/DGf: NIST46.4; V°: Default value; + +Ca5(AsO4)3OH +Ca5(AsO4)3OH + 7.000H+ = 3.000H2AsO4- + 5.000Ca+2 + 1.000H2O + log_k 31.611 + #References = LogK/DGf: 99bot/bro; + #References = LogK/DGf: 99bot/bro; V°: Default value; + +CaAlH(PO4)2:6H2O +CaAlH(PO4)2:6H2O + 3.000H+ = 1.000Al+3 + 1.000Ca+2 + 2.000H2PO4- + 6.000H2O + log_k -14.304 + #References = LogK/DGf: 64atay/gur; + #References = LogK/DGf: 64atay/gur; V°: Default value; + +CaCl2:2H2O +CaCl2:2H2O = 1.000Ca+2 + 2.000Cl- + 2.000H2O + log_k 7.952 + delta_h -44.790 #kJ/mol #87gar/par + -analytic -1.555851E+3 -2.4235408E-1 8.6627587E+4 5.6580889E+2 -4.848861E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 87gar/par; S°: 87gar/par; V°: 63wyc; + +CaCl2:4H2O +CaCl2:4H2O = 1.000Ca+2 + 2.000Cl- + 4.000H2O + log_k 5.359 + delta_h -11.310 #kJ/mol #87gar/par + -analytic -1.6007547E+3 -2.4169682E-1 8.6973605E+4 5.8229303E+2 -4.8341793E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 87gar/par; S°: 87gar/par; V°: 03dea; + +CaCl2:H2O +CaCl2:H2O = 1.000Ca+2 + 2.000Cl- + 1.000H2O + log_k 7.849 + delta_h -52.160 #kJ/mol #87gar/par + -analytic -1.5551146E+3 -2.462483E-1 8.7102469E+4 5.6560817E+2 -4.9176973E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 87gar/par; S°: 87gar/par; V°: 03dea; + +CaCrO4(s) +CaCrO4 = 1.000Ca+2 + 1.000CrO4-2 + log_k -3.150 + delta_h -22.807 #kJ/mol #Internal calculation + -analytic -1.6003839E+3 -2.5327245E-1 8.8679287E+4 5.7948408E+2 -5.2073984E+6 + #References = LogK/DGf: 04wan/li; DHf/DHr: Internal calculation; S°: 03dea; V°: 90rob/cam; + +CaHAsO3 +CaHAsO3 + 1.000H+ = 1.000H2AsO3- + 1.000Ca+2 + log_k 34.250 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: Default value; + +CaHAsO4:H2O +CaHAsO4:H2O + 1.000H+ = 1.000H2AsO4- + 1.000Ca+2 + 1.000H2O + log_k 2.021 + #References = LogK/DGf: 99bot/bro; + #References = LogK/DGf: 99bot/bro; V°: Default value; + +Calcite +CaCO3 + 1.000H+ = 1.000HCO3- + 1.000Ca+2 + log_k 1.847 + delta_h -25.325 #kJ/mol #Internal calculation + -analytic -8.5009769E+2 -1.3947083E-1 4.6880816E+4 3.0964755E+2 -2.6591399E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 82plu/bus; Cp: 95rob/hem; V°: 78hel/del,82plu/bus; + +Calomel +Hg2Cl2 = 2.000Cl- + 1.000Hg2+2 + log_k -17.844 + delta_h 98.080 #kJ/mol #89cox/wag + -analytic -1.4752305E+3 -2.4016648E-1 7.5071959E+4 5.377565E+2 -4.7508137E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 85cha/dav; V°: 95rob/hem; + +Carbonate(K) +K2CO3:1.5H2O + 1.000H+ = 1.000HCO3- + 2.000K+ + 1.500H2O + log_k 13.359 + delta_h -15.889 #kJ/mol #Internal calculation + -analytic -8.4310854E+2 -1.2193778E-1 4.6997675E+4 3.0865172E+2 -2.5376147E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value; + +Carnallite +KMgCl3:6H2O = 3.000Cl- + 1.000K+ + 1.000Mg+2 + 6.000H2O + log_k 4.336 + delta_h 9.340 #kJ/mol #74nau/ryz + -analytic -2.4013581E+3 -3.5694639E-1 1.2977001E+5 8.7250899E+2 -7.2981156E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 74nau/ryz; S°: Internal calculation; V°: 63wyc; + +Cassiterite +SnO2 + 2.000H+ = 1.000Sn+2 + 0.500O2 + 1.000H2O + log_k -45.456 + delta_h 276.957 #kJ/mol #89cox/wag + -analytic -1.9555862E+2 -3.0314741E-2 -4.8823113E+3 7.2858703E+1 -4.2383267E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Cattierite +CoS2 + 0.750H2O = 1.000Co+2 + 1.500HS- + 0.250S2O3-2 + log_k -27.183 + delta_h 120.151 #kJ/mol #95rob/hem + -analytic -1.5956797E+3 -2.5849685E-1 8.0777162E+4 5.7925091E+2 -5.2161779E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 87pan/mah; V°: 95rob/hem; + +Cd(element) +Cd + 0.500O2 + 2.000H+ = 1.000Cd+2 + 1.000H2O + log_k 56.614 + delta_h -355.683 #kJ/mol #By convention + -analytic -3.971198E+2 -6.0896205E-2 4.039564E+4 1.4194817E+2 -1.31913E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Cd(OH)2 +Cd(OH)2 + 2.000H+ = 1.000Cd+2 + 2.000H2O + log_k 13.862 + delta_h -87.730 #kJ/mol #Internal calculation + -analytic -3.0555379E+2 -4.5670879E-2 2.0230697E+4 1.1079785E+2 -7.9857844E+5 + #References = LogK/DGf: 91rai/fel; DHf/DHr: Internal calculation; S°: 82wag/eva; Cp: 99yun/glu; V°: 01mer/vie; + +Cd3(PO4)2 +Cd3(PO4)2 + 4.000H+ = 3.000Cd+2 + 2.000H2PO4- + log_k 8.970 + delta_h -206.960 #kJ/mol #01ben/jem + -analytic -2.2188201E+3 -3.4072542E-1 1.2852108E+5 7.974586E+2 -6.6619766E+6 + #References = LogK/DGf: 82wag/eva; DHf/DHr: 01ben/jem; S°: Internal calculation; V°: Default value; + +Cd5(PO4)3Cl +Cd5(PO4)3Cl + 6.000H+ = 5.000Cd+2 + 1.000Cl- + 3.000H2PO4- + log_k 12.673 + #References = LogK/DGf: 84vie/tar; + #References = LogK/DGf: 84vie/tar; V°: Default value; + +Cd5(PO4)3OH +Cd5(PO4)3OH + 7.000H+ = 5.000Cd+2 + 3.000H2PO4- + 1.000H2O + log_k 19.843 + #References = LogK/DGf: 84vie/tar; + #References = LogK/DGf: 84vie/tar; V°: Default value; + +CdCl2 +CdCl2 = 1.000Cd+2 + 2.000Cl- + log_k -0.656 + delta_h -18.580 #kJ/mol #82wag/eva + -analytic -1.5398285E+3 -2.5000429E-1 8.4903052E+4 5.5985763E+2 -5.012328E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 84pan; + +CdCl2:2.5H2O +CdCl2:2.5H2O = 1.000Cd+2 + 2.000Cl- + 2.500H2O + log_k -1.897 + delta_h 7.285 #kJ/mol #82wag/eva + -analytic -1.5982554E+3 -2.4479563E-1 8.6152936E+4 5.8030142E+2 -4.936406E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; V°: 01mer/vie; + +CdCl2:H2O +CdCl2:H2O = 1.000Cd+2 + 2.000Cl- + 1.000H2O + log_k -1.691 + delta_h -7.470 #kJ/mol #82wag/eva + -analytic -1.5752675E+3 -2.470366E-1 8.5910114E+4 5.7188057E+2 -4.9775653E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; V°: 01mer/vie; + +CdSiO3 +CdSiO3 + 2.000H+ + 1.000H2O = 1.000Cd+2 + 1.000H4SiO4 + log_k 7.793 + delta_h -59.861 #kJ/mol #77bar/kna + -analytic -6.9406813E+2 -9.3870006E-2 4.3858156E+4 2.4709479E+2 -2.5487506E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 77bar/kna; S°: 77bar/kna; Cp: 77bar/kna; V°: Default value; + +CdSO4 +CdSO4 = 1.000Cd+2 + 1.000SO4-2 + log_k -0.157 + delta_h -51.980 #kJ/mol #82wag/eva + -analytic -1.6519282E+3 -2.6396402E-1 9.341426E+4 5.9762565E+2 -5.4781603E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; Cp: 74nau/ryz; V°: 94pan; + +CdSO4:8/3H2O +CdSO4:2.67H2O = 1.000Cd+2 + 1.000SO4-2 + 2.670H2O + log_k -1.723 + delta_h -19.126 #kJ/mol #89cox/wag + -analytic -1.6718458E+3 -2.6791743E-1 9.1743077E+4 6.0721101E+2 -5.3522102E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 82dek; V°: 95rob/hem; + +Celadonite +K(MgAl)Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.000Al+3 + 1.000K+ + 1.000Mg+2 + 4.000H4SiO4 + log_k 10.218 + delta_h -114.928 #kJ/mol #02par/vid + -analytic -2.2951597E+3 -3.0749038E-1 1.4288441E+5 8.1489322E+2 -8.7631954E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02par/vid; S°: 02par/vid; Cp: 98hol/pow; V°: 02par/vid; + +Celadonite(Fe) +KFeAlSi4O10(OH)2 + 6.000H+ + 4.000H2O = 1.000Al+3 + 1.000Fe+2 + 1.000K+ + 4.000H4SiO4 + log_k 6.448 + delta_h -94.529 #kJ/mol #02par/vid + -analytic -2.263818E+3 -3.0410611E-1 1.4008687E+5 8.0369207E+2 -8.6761644E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02par/vid; S°: 02par/vid; Cp: 98hol/pow; V°: 02par/vid; + +Celestite +SrSO4 = 1.000SO4-2 + 1.000Sr+2 + log_k -6.620 + delta_h -2.451 #kJ/mol #Internal calculation + -analytic -1.6382597E+3 -2.6134201E-1 9.0847992E+4 5.929224E+2 -5.5375878E+6 + #References = LogK/DGf: 06bla/ign; DHf/DHr: Internal calculation; S°: 06bla/ign; Cp: 06bla/ign; V°: 78hel/del; + +Cerussite +PbCO3 + 1.000H+ = 1.000HCO3- + 1.000Pb+2 + log_k -2.963 + delta_h 12.709 #kJ/mol #Internal calculation + -analytic -8.8003392E+2 -1.4186278E-1 4.7401035E+4 3.2029657E+2 -2.8596598E+6 + #References = LogK/DGf: 84tay/lop; DHf/DHr: Internal calculation; S°: 60kel; Cp: 78hel/del; V°: 78hel/del; + +Chabazite +Ca(Al2Si4)O12:6H2O + 8.000H+ = 2.000Al+3 + 1.000Ca+2 + 4.000H4SiO4 + 2.000H2O + log_k 11.541 + delta_h -200.464 #kJ/mol #08bla + -analytic -2.5875779E+3 -3.5298441E-1 1.6180839E+5 9.1700928E+2 -9.5494778E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 08bla; S°: 09bla; Cp: 10vie; V°: 97coo/alb; + +Chalcanthite +CuSO4:5H2O = 1.000Cu+2 + 1.000SO4-2 + 5.000H2O + log_k -2.681 + delta_h 6.384 #kJ/mol #Internal calculation + -analytic -1.757937E+3 -2.5797348E-1 9.5315507E+4 6.3579287E+2 -5.4000291E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 95rob/hem; V°: 95rob/hem; + +Chalcedony +SiO2 + 2.000H2O = 1.000H4SiO4 + log_k -3.450 + delta_h 21.907 #kJ/mol #78hel/del + -analytic -3.5123163E+2 -4.1614757E-2 2.1730112E+4 1.2331201E+2 -1.5842401E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Chalcocite(alpha) +Cu2S + 1.000H+ = 2.000Cu+ + 1.000HS- + log_k -34.020 + delta_h 203.728 #kJ/mol #Internal calculation + -analytic -8.6799465E+2 -1.364481E-1 3.6090718E+4 3.1664576E+2 -2.6589355E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 95rob/hem; Cp: 78hel/del; V°: 84pan/stu; + +Chalcocyanite +CuSO4 = 1.000Cu+2 + 1.000SO4-2 + log_k 2.940 + delta_h -72.762 #kJ/mol #89cox/wag + -analytic -1.6722166E+3 -2.6806438E-1 9.5236736E+4 6.0518365E+2 -5.4965898E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 98cha; V°: 95rob/hem; + +Chalcopyrite(alpha) +CuFeS2 + 2.000H+ = 1.000Cu+2 + 1.000Fe+2 + 2.000HS- + log_k -33.986 + delta_h 137.477 #kJ/mol #95rob/hem + -analytic -1.924317E+3 -3.081148E-1 9.6811265E+4 6.976372E+2 -6.1130764E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 78hel/del,70pan/kin; V°: 95rob/hem; + +Chamosite(Daphnite) +Fe5Al(AlSi3)O10(OH)8 + 16.000H+ = 2.000Al+3 + 5.000Fe+2 + 3.000H4SiO4 + 6.000H2O + log_k 47.603 + delta_h -497.518 #kJ/mol #01vid/par + -analytic -3.7422355E+3 -5.4789298E-1 2.3185338E+5 1.338448E+3 -1.2120616E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 01vid/par; S°: 01vid/par; Cp: 05vid/par; V°: 05vid/par; + +Chlorapatite(Pp) +Ca5(PO4)3Cl + 6.000H+ = 5.000Ca+2 + 1.000Cl- + 3.000H2PO4- + log_k 14.533 + #References = LogK/DGf: 84vie/tar,after 72bduf; + #References = LogK/DGf: 84vie/tar,after 72bduf; Cp: 68val/kog; V°: 74nau/ryz; + +Chlorapatite(Synth) +Ca5(PO4)3Cl + 6.000H+ = 5.000Ca+2 + 1.000Cl- + 3.000H2PO4- + log_k 5.210 + delta_h -132.541 #kJ/mol #Internal calculation + -analytic -3.7341077E+3 -6.1239758E-1 2.0792342E+5 1.357092E+3 -1.1868188E+7 + #References = LogK/DGf: 68val/kog; DHf/DHr: Internal calculation; S°: 71par/wag; Cp: 68val/kog; V°: 74nau/ryz; + +Chlorargyrite +AgCl = 1.000Ag+ + 1.000Cl- + log_k -9.749 + delta_h 65.704 #kJ/mol #89cox/wag + -analytic -7.3805154E+2 -1.15886E-1 3.7595198E+4 2.6854595E+2 -2.4658989E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 78rob/hem,70pan; V°: 95rob/hem; + +Chlorite(Cca-2) +(Mg2.964Fe1.927Al1.116Ca0.011)(Si2.633Al1.367)O10(OH)8 + 17.468H+ = 2.483Al+3 + 0.011Ca+2 + 1.712Fe+2 + 2.964Mg+2 + 2.633H4SiO4 + 0.215Fe+3 + 7.468H2O + log_k 61.339 + delta_h -627.242 #kJ/mol #14bla/gai + -analytic -3.9196735E+3 -5.7906678E-1 2.4546019E+5 1.4019542E+3 -1.232598E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 14bla/gai; S°: 14bla/gai; Cp: 09gai/rog; V°: 14bla/gai; + +Chloritoid +FeAl2SiO5(OH)2 + 8.000H+ = 2.000Al+3 + 1.000Fe+2 + 1.000H4SiO4 + 3.000H2O + log_k 21.787 + delta_h -289.851 #kJ/mol #87woo/gar + -analytic -1.6643862E+3 -2.5448941E-1 1.0438177E+5 5.9428858E+2 -5.2071617E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 87woo/gar; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Chloromagnesite +MgCl2 = 2.000Cl- + 1.000Mg+2 + log_k 22.025 + delta_h -159.540 #kJ/mol #98cha + -analytic -1.5873819E+3 -2.5606599E-1 9.4920387E+4 5.761318E+2 -5.1746597E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 95rob/hem; + +Chromite +FeCr2O4 + 8.000H+ = 2.000Cr+3 + 1.000Fe+2 + 4.000H2O + log_k 15.126 + delta_h -268.820 #kJ/mol #95rob/hem + -analytic -1.3655056E+3 -2.161256E-1 8.3517093E+4 4.8806529E+2 -3.7987696E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Chrysotile +Mg3Si2O5(OH)4 + 6.000H+ = 3.000Mg+2 + 2.000H4SiO4 + 1.000H2O + log_k 33.182 + delta_h -244.552 #kJ/mol #04eva + -analytic -1.8039877E+3 -2.4743291E-1 1.1552931E+5 6.4375706E+2 -6.1763163E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04eva; S°: 04eva; Cp: 95rob/hem; V°: 78hel/del; + +Cinnabar(alpha) +HgS + 1.000H+ = 1.000HS- + 1.000Hg+2 + log_k -39.005 + delta_h 207.256 #kJ/mol #78hel/del + -analytic -9.1508706E+2 -1.4584062E-1 3.8659747E+4 3.3236538E+2 -2.8906305E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del; S°: 78hel/del; Cp: 87pan/mah; V°: 78hel/del; + +Cinnabar(beta) +HgS + 1.000H+ = 1.000HS- + 1.000Hg+2 + log_k -38.620 + #delta_h 0.000 #kJ/mol + -analytic -9.1312565E+2 -1.4554446E-1 3.8723194E+4 3.3154914E+2 -2.8779424E+6 + #References = LogK/DGf: Internal calculation; Cp: 87pan/mah; V°: Default value; + +Claudetite +As2O3 + 3.000H2O = 2.000H2AsO3- + 2.000H+ + log_k -19.930 + delta_h 94.727 #kJ/mol #Internal calculation + -analytic -4.9288445E+2 -9.1503089E-2 1.7342083E+4 1.8317982E+2 -9.9527093E+5 + #References = LogK/DGf: 96pok/gou; DHf/DHr: Internal calculation; S°: 96pok/gou; Cp: 96pok/gou; V°: 96pok/gou; + +Clinochlore +Mg5Al(AlSi3)O10(OH)8 + 16.000H+ = 2.000Al+3 + 5.000Mg+2 + 3.000H4SiO4 + 6.000H2O + log_k 61.706 + delta_h -593.773 #kJ/mol #05vid/par + -analytic -3.933293E+3 -5.6860144E-1 2.4698841E+5 1.4055516E+3 -1.2607E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05vid/par; S°: 05vid/par; Cp: 05vid/par; V°: 05vid/par; + +Clinoclase +Cu3AsO4(OH)3 + 5.000H+ = 1.000H2AsO4- + 3.000Cu+2 + 3.000H2O + log_k 10.103 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Clinoptilolite(Ca) +Ca0.55(Si4.9Al1.1)O12:3.9H2O + 4.400H+ + 3.700H2O = 1.100Al+3 + 0.550Ca+2 + 4.900H4SiO4 + log_k -2.085 + delta_h -58.407 #kJ/mol #09bla + -analytic -2.3815518E+3 -3.0085981E-1 1.4942318E+5 8.390927E+2 -9.6254008E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 09bla; S°: 09bla; Cp: 10vie; V°: 97coo/alb; + +Clinoptilolite(K) +K1.1(Si4.9Al1.1)O12:2.7H2O + 4.400H+ + 4.900H2O = 1.100Al+3 + 1.100K+ + 4.900H4SiO4 + log_k -1.142 + delta_h -49.035 #kJ/mol #09bla + -analytic -2.3148616E+3 -2.905299E-1 1.4612903E+5 8.1530832E+2 -9.5298429E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 09bla; S°: 09bla; Cp: 10vie; V°: 97coo/alb; + +Clinoptilolite(Na) +Na1.1(Si4.9Al1.1)O12:3.5H2O + 4.400H+ + 4.100H2O = 1.100Al+3 + 1.100Na+ + 4.900H4SiO4 + log_k -0.113 + delta_h -50.769 #kJ/mol #09bla + -analytic -2.3846087E+3 -2.9645291E-1 1.4988094E+5 8.401942E+2 -9.6738611E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 09bla; S°: 09bla; Cp: 10vie; V°: 97coo/alb; + +Clinozoisite +Ca2Al3Si3O12(OH) + 13.000H+ = 3.000Al+3 + 2.000Ca+2 + 3.000H4SiO4 + 1.000H2O + log_k 41.904 + delta_h -473.273 #kJ/mol #04got + -analytic -3.1715578E+3 -4.6903394E-1 2.0085705E+5 1.1313077E+3 -1.0642395E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04got; S°: 04got; Cp: 04got; V°: 04got; + +Co(element) +Co + 0.500O2 + 2.000H+ = 1.000Co+2 + 1.000H2O + log_k 52.733 + delta_h -337.363 #kJ/mol #By convention + -analytic -4.2222181E+2 -6.5911962E-2 4.0708492E+4 1.5106804E+2 -1.3990067E+6 + #References = S°: 87fer, 91din; Cp: 87fer, 91din; V°: 87fer; + +Co(FeO2)2(alpha) +Co(FeO2)2 + 8.000H+ = 1.000Co+2 + 2.000Fe+3 + 4.000H2O + log_k 0.775 + delta_h -159.200 #kJ/mol #74nau/ryz + -analytic -1.3609059E+3 -2.1592327E-1 7.7662036E+4 4.8820401E+2 -3.7735897E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 94pan; + +Co(OH)2(blue) +Co(OH)2 + 2.000H+ = 1.000Co+2 + 2.000H2O + log_k 13.801 + #References = LogK/DGf: 98ply/zha; + #References = LogK/DGf: 98ply/zha; V°: 01mer/vie; + +Co(OH)2(pink-pc) +Co(OH)2 + 2.000H+ = 1.000Co+2 + 2.000H2O + log_k 13.205 + delta_h -93.560 #kJ/mol #98ply/zha + -analytic -3.6762496E+2 -5.0273126E-2 2.3802884E+4 1.3196506E+2 -9.3826672E+5 + #References = LogK/DGf: 98ply/zha; DHf/DHr: 98ply/zha; S°: Internal calculation; V°: 01mer/vie; + +Co(OH)2(pink-wc) +Co(OH)2 + 2.000H+ = 1.000Co+2 + 2.000H2O + log_k 12.207 + delta_h -88.460 #kJ/mol #98ply/zha + -analytic -3.6773008E+2 -5.0273126E-2 2.3536494E+4 1.3196506E+2 -9.3826672E+5 + #References = LogK/DGf: 98ply/zha; DHf/DHr: 98ply/zha; S°: Internal calculation; V°: 01mer/vie; + +Co2SiO4 +Co2SiO4 + 4.000H+ = 2.000Co+2 + 1.000H4SiO4 + log_k 7.358 + delta_h -97.061 #kJ/mol #82wag/eva + -analytic -1.038818E+3 -1.4608633E-1 6.3991738E+4 3.6993709E+2 -3.5808584E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; Cp: 61kel/kin; V°: 82pan; + +Co3(PO4)2 +Co3(PO4)2 + 4.000H+ = 3.000Co+2 + 2.000H2PO4- + log_k 4.360 + #References = LogK/DGf: 84vie/tar; + #References = LogK/DGf: 84vie/tar; V°: Default value; + +CoCl2 +CoCl2 = 2.000Cl- + 1.000Co+2 + log_k 8.474 + delta_h -79.220 #kJ/mol #98cha + -analytic -1.5576853E+3 -2.5385016E-1 8.897969E+4 5.6601013E+2 -5.0802322E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 84pan; + +CoCl2:6H2O +CoCl2:6H2O = 2.000Cl- + 1.000Co+2 + 6.000H2O + log_k -2.534 + delta_h 8.060 #kJ/mol #97smi/mar + -analytic -1.6775899E+3 -2.4368585E-1 8.9533977E+4 6.0727459E+2 -4.9112606E+6 + #References = LogK/DGf: 97smi/mar; DHf/DHr: 97smi/mar; S°: Internal calculation; V°: 94pan; + +Coesite(alpha) +SiO2 + 2.000H2O = 1.000H4SiO4 + log_k -2.910 + delta_h 19.112 #kJ/mol #78hel/del + -analytic -3.527031E+2 -4.1818062E-2 2.195059E+4 1.2386474E+2 -1.5873687E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +CoF2 +CoF2 = 1.000Co+2 + 2.000F- + log_k -1.391 + delta_h -56.770 #kJ/mol #98cha + -analytic -1.6903413E+3 -2.7132141E-1 9.4539877E+4 6.1180182E+2 -5.4319926E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 84pan; + +CoHPO4 +CoHPO4 + 1.000H+ = 1.000Co+2 + 1.000H2PO4- + log_k 0.490 + #References = LogK/DGf: 84vie/tar; + #References = LogK/DGf: 84vie/tar; V°: Default value; + +Conichalcite +CaCuAsO4(OH) + 3.000H+ = 1.000H2AsO4- + 1.000Ca+2 + 1.000Cu+2 + 1.000H2O + log_k 1.291 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Connellite +Cu37Cl8(SO4)2(OH)62:8H2O + 62.000H+ = 8.000Cl- + 37.000Cu+2 + 2.000SO4-2 + 70.000H2O + log_k 188.071 + delta_h -1554.399 #kJ/mol #Internal calculation + -analytic -2.0100792E+4 -3.0717503E+0 1.1510558E+6 7.2803175E+3 -5.9614214E+7 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: 90rob/cam; + +CoO +CoO + 2.000H+ = 1.000Co+2 + 1.000H2O + log_k 13.775 + delta_h -105.530 #kJ/mol #95rob/hem + -analytic -3.2438693E+2 -5.0962961E-2 2.2180786E+4 1.1684824E+2 -9.0419208E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Cooperite +PtS + 1.000H+ = 1.000Pt+2 + 1.000HS- + log_k -60.932 + delta_h 321.919 #kJ/mol #Internal calculation + -analytic -9.6572844E+2 -1.5547775E-1 3.5270208E+4 3.5048023E+2 -3.0565786E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Copiapite +Fe5(SO4)6(OH)2:20H2O + 2.000H+ = 4.000Fe+3 + 6.000SO4-2 + 1.000Fe+2 + 22.000H2O + log_k -16.563 + delta_h -206.300 #kJ/mol #02hem/sea + -analytic -1.0864336E+4 -1.62485E+0 5.9905788E+5 3.9201601E+3 -3.3531377E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 90rob/cam; + +Coquimbite +Fe2(SO4)3:9H2O = 2.000Fe+3 + 3.000SO4-2 + 9.000H2O + log_k -8.976 + delta_h -110.290 #kJ/mol #02hem/sea + -analytic -5.2353491E+3 -7.8891898E-1 2.8976809E+5 1.8886427E+3 -1.6322713E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 90rob/cam; + +Cordierite +Mg2Al3(AlSi5)O18 + 16.000H+ + 2.000H2O = 4.000Al+3 + 2.000Mg+2 + 5.000H4SiO4 + log_k 49.433 + delta_h -648.745 #kJ/mol #95rob/hem + -analytic -4.3696636E+3 -6.2958321E-1 2.8022776E+5 1.5507866E+3 -1.5147654E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Cordierite(hydrated) +Mg2Al3(AlSi5)O18:H2O + 16.000H+ + 1.000H2O = 4.000Al+3 + 2.000Mg+2 + 5.000H4SiO4 + log_k 51.683 + delta_h -658.326 #kJ/mol #78hel/del + -analytic -4.3487968E+3 -6.2643937E-1 2.794002E+5 1.5435514E+3 -1.5047659E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Corkite +PbFe3(PO4)(OH)6SO4 + 8.000H+ = 3.000Fe+3 + 1.000H2PO4- + 1.000Pb+2 + 1.000SO4-2 + 6.000H2O + log_k -1.943 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: 63wyc; + +Cornetite +Cu3PO4(OH)3 + 5.000H+ = 3.000Cu+2 + 1.000H2PO4- + 3.000H2O + log_k 15.018 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: 63wyc; + +Corundum(alpha) +Al2O3 + 6.000H+ = 2.000Al+3 + 3.000H2O + log_k 18.301 + delta_h -258.590 #kJ/mol #89cox/wag + -analytic -9.4860009E+2 -1.5787708E-1 6.0832419E+4 3.3914801E+2 -2.601091E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Corundum(gamma) +Al2O3 + 6.000H+ = 2.000Al+3 + 3.000H2O + log_k 21.522 + delta_h -277.390 #kJ/mol #89cox/wag + -analytic -9.4999225E+2 -1.5841591E-1 6.1869865E+4 3.3969343E+2 -2.6059688E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 78hel/del; + +CoS(alpha) +CoS + 1.000H+ = 1.000Co+2 + 1.000HS- + log_k -7.441 + delta_h 11.840 #kJ/mol #74nau/ryz + -analytic -9.8081985E+2 -1.5438024E-1 5.2331559E+4 3.5505659E+2 -3.0826179E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; V°: 03dea; + +CoS(beta) +CoS + 1.000H+ = 1.000Co+2 + 1.000HS- + log_k -11.070 + #References = LogK/DGf: 61kel/kin; + #References = LogK/DGf: 61kel/kin; V°: 03dea; + +CoSO4 +CoSO4 = 1.000Co+2 + 1.000SO4-2 + log_k 3.009 + delta_h -78.680 #kJ/mol #98cha + -analytic -1.665155E+3 -2.6798638E-1 9.5300782E+4 6.0234072E+2 -5.5139462E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 94pan; + +Cotunnite +PbCl2 = 2.000Cl- + 1.000Pb+2 + log_k -4.807 + delta_h 26.160 #kJ/mol #98cha + -analytic -1.5285737E+3 -2.4847531E-1 8.2798391E+4 5.56649E+2 -5.0890471E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 84pan; + +Covellite +CuS + 1.000H+ = 1.000Cu+2 + 1.000HS- + log_k -22.060 + delta_h 96.859 #kJ/mol #Internal calculation + -analytic -9.6590567E+2 -1.5396697E-1 4.7082597E+4 3.5005256E+2 -3.0532321E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 95rob/hem; Cp: 84pan/stu; V°: 84pan/stu; + +Cr(element) +Cr + 0.500O2 + 2.000H+ = 1.000Cr+2 + 1.000H2O + log_k 70.927 + delta_h -437.463 #kJ/mol #By convention + -analytic -4.1918772E+2 -6.5280642E-2 4.5814893E+4 1.5015581E+2 -1.3900134E+6 + #References = S°: 98cha; Cp: 98cha; V°: 95rob/hem; + +Cr(OH)2(s) +Cr(OH)2 + 2.000H+ = 1.000Cr+2 + 2.000H2O + log_k 11.002 + delta_h -75.446 #kJ/mol #Internal calculation + -analytic -3.8162222E+2 -5.2499966E-2 2.3647804E+4 1.3740262E+2 -9.8065626E+5 + #References = LogK/DGf: 41hum/sto; DHf/DHr: Internal calculation; S°: 74nau/ryz; V°: Default value; + +Cr(OH)3(s) +Cr(OH)3 + 3.000H+ = 1.000Cr+3 + 3.000H2O + log_k 9.353 + delta_h -115.301 #kJ/mol #Internal calculation + -analytic -5.4711646E+2 -7.9193855E-2 3.333245E+4 1.9538296E+2 -1.3492986E+6 + #References = LogK/DGf: 87rai/sas; DHf/DHr: Internal calculation; S°: 74nau/ryz; V°: Default value; + +Cr2(SO4)3(s) +Cr2(SO4)3 = 2.000Cr+3 + 3.000SO4-2 + log_k 4.379 + delta_h -277.720 #kJ/mol #91kna/kub + -analytic -4.9834942E+3 -8.0843973E-1 2.858872E+5 1.8002483E+3 -1.6405967E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 91kna/kub; S°: 91kna/kub; Cp: 91kna/kub; V°: 94pan; + +Cr2S3(s) +Cr2S3 + 1.000H+ + 0.750H2O = 2.000Cr+2 + 2.500HS- + 0.250S2O3-2 + log_k -16.704 + delta_h 29.851 #kJ/mol #84pan/stu + -analytic -2.5536734E+3 -4.1073391E-1 1.3750673E+5 9.2606397E+2 -8.2897942E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 91kna/kub; V°: 87pan/mah; + +Crandallite +CaAl3(PO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 1.000Ca+2 + 2.000H2PO4- + 6.000H2O + log_k 21.051 + #References = LogK/DGf: 79vie/tar; + #References = LogK/DGf: 79vie/tar; V°: 63wyc; + +CrCl2(s) +CrCl2 = 2.000Cl- + 1.000Cr+2 + log_k 12.744 + delta_h -103.560 #kJ/mol #98bal/nor + -analytic -1.5567584E+3 -2.5305905E-1 9.0178871E+4 5.6558148E+2 -5.0672435E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98bal/nor; S°: 98bal/nor; Cp: 91kna/kub; V°: 84pan; + +CrCl3(s) +CrCl3 + 0.500H2O = 2.500Cl- + 1.000Cr+2 + 0.500ClO- + 1.000H+ + log_k -15.227 + delta_h 58.083 #kJ/mol #98bal/nor + -analytic -2.1812433E+3 -3.5513694E-1 1.1640242E+5 7.9307607E+2 -7.1942121E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98bal/nor; S°: 98bal/nor; Cp: 91kna/kub; V°: 84pan; + +Cristobalite(alpha) +SiO2 + 2.000H2O = 1.000H4SiO4 + log_k -3.158 + delta_h 18.829 #kJ/mol #04fab/sax + -analytic -3.544017E+2 -4.1702635E-2 2.2114271E+4 1.2427357E+2 -1.6001472E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04fab/sax; S°: 04fab/sax; Cp: 04fab/sax; V°: 04fab/sax; + +Cristobalite(beta) +SiO2 + 2.000H2O = 1.000H4SiO4 + log_k -3.096 + #delta_h 0.000 #kJ/mol + -analytic -3.6088361E+2 -4.1957223E-2 2.2873339E+4 1.2628239E+2 -1.6799304E+6 + #References = LogK/DGf: Internal calculation; Cp: 04fab/sax; V°: 04fab/sax; + +CrO2(s) +CrO2 + 3.000H+ = 1.000Cr+3 + 0.250O2 + 1.500H2O + log_k 0.443 + delta_h -74.378 #kJ/mol #04chi + -analytic -4.2881145E+2 -7.0876056E-2 2.4921682E+4 1.5330843E+2 -1.1158625E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 93bar; V°: 92wol; + +CrO3(s) +CrO3 + 1.000H2O = 1.000CrO4-2 + 2.000H+ + log_k -3.019 + delta_h -10.070 #kJ/mol #98bal/nor + -analytic -1.2674558E+3 -2.0965617E-1 7.0660776E+4 4.6023827E+2 -4.3451972E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98bal/nor; S°: 98bal/nor; Cp: 91kna/kub; V°: 92wol; + +Crocoite +PbCrO4 = 1.000CrO4-2 + 1.000Pb+2 + log_k -12.550 + delta_h 48.940 #kJ/mol #76del/hep + -analytic -1.5708609E+3 -2.5330557E-1 8.4654283E+4 5.6987411E+2 -5.35265E+6 + #References = LogK/DGf: 42kol/per; DHf/DHr: 76del/hep; S°: Internal calculation; Cp: 74nau/ryz; V°: 00lyd; + +Cronstedtite(Th) +Fe3SiAlO5(OH)4 + 10.000H+ = 1.000Al+3 + 2.000Fe+2 + 1.000H4SiO4 + 1.000Fe+3 + 5.000H2O + log_k 96.643 + delta_h -738.731 #kJ/mol #15bla/vie + -analytic -2.0074006E+3 -2.9853864E-1 1.4641628E+5 7.1605734E+2 -6.2107203E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +CrPO4(green) +CrPO4 + 2.000H+ = 1.000Cr+3 + 1.000H2PO4- + log_k -5.326 + #References = LogK/DGf: 51zha; + #References = LogK/DGf: 51zha; V°: Default value; + +CrPO4(purple) +CrPO4 + 2.000H+ = 1.000Cr+3 + 1.000H2PO4- + log_k 0.298 + #References = LogK/DGf: 51zha; + #References = LogK/DGf: 51zha; V°: Default value; + +CrS(s) +CrS + 1.000H+ = 1.000Cr+2 + 1.000HS- + log_k 1.675 + delta_h -38.860 #kJ/mol #84pan/stu + -analytic -9.6517921E+2 -1.5487857E-1 5.4210441E+4 3.4989438E+2 -3.0741518E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 91kna/kub; V°: 87pan/mah; + +Cu(element) +Cu + 0.500O2 + 2.000H+ = 1.000Cu+2 + 1.000H2O + log_k 31.601 + delta_h -214.586 #kJ/mol #By convention + -analytic -4.2540758E+2 -6.5327607E-2 3.438206E+4 1.5224054E+2 -1.3815072E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Cu(OH)2 +Cu(OH)2 + 2.000H+ = 1.000Cu+2 + 2.000H2O + log_k 8.672 + delta_h -62.658 #kJ/mol #Internal calculation + -analytic -3.3666279E+2 -4.9930343E-2 2.0701537E+4 1.216584E+2 -9.1093669E+5 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 98cha; Cp: 98cha; V°: 84pan/stu; + +Cu2SO4 +Cu2SO4 = 2.000Cu+ + 1.000SO4-2 + log_k -1.387 + delta_h -16.749 #kJ/mol #00pui + -analytic -1.568224E+3 -2.4863101E-1 8.6685802E+4 5.6885969E+2 -5.1011532E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 00pui; S°: 00pui; Cp: 84pan/stu; V°: 84pan/stu; + +Cu2SO5 +Cu2SO5 + 2.000H+ = 2.000Cu+2 + 1.000SO4-2 + 1.000H2O + log_k 10.304 + delta_h -137.222 #kJ/mol #00pui + -analytic -1.9974029E+3 -3.1787668E-1 1.1581856E+5 7.220889E+2 -6.4658431E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 00pui; S°: 00pui; Cp: 98cha; V°: 98cha; + +Cu3(PO4)2 +Cu3(PO4)2 + 4.000H+ = 3.000Cu+2 + 2.000H2PO4- + log_k 2.210 + delta_h -154.596 #kJ/mol #Internal calculation + -analytic -2.2061797E+3 -3.5165658E-1 1.256368E+5 7.9556988E+2 -6.8214649E+6 + #References = LogK/DGf: 84vie/tar; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: Default value; + +Cu3(PO4)2:3H2O +Cu3(PO4)2:3H2O + 4.000H+ = 3.000Cu+2 + 2.000H2PO4- + 3.000H2O + log_k 3.983 + delta_h -142.084 #kJ/mol #Internal calculation + -analytic -2.23932E+3 -3.5189206E-1 1.266151E+5 8.0837746E+2 -6.8205072E+6 + #References = LogK/DGf: 84vie/tar; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: Default value; + +Cu4(NO3)2(OH)6 +Cu4(NO3)2(OH)6 + 6.000H+ = 4.000Cu+2 + 2.000NO3- + 6.000H2O + log_k 14.506 + delta_h -104.797 #kJ/mol #Internal calculation + -analytic -2.5319236E+3 -3.9091715E-1 1.4171661E+5 9.1929025E+2 -7.7392407E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: Default value; + +CuCO3 +CuCO3 + 1.000H+ = 1.000HCO3- + 1.000Cu+2 + log_k -1.120 + delta_h -19.417 #kJ/mol #Internal calculation + -analytic -9.2672644E+2 -1.4906832E-1 5.0839146E+4 3.363369E+2 -2.9075173E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: Default value; + +CuF +CuF = 1.000Cu+ + 1.000F- + log_k -4.712 + delta_h 15.552 #kJ/mol #84pan/stu + -analytic -7.9465013E+2 -1.2605589E-1 4.2204908E+4 2.8862734E+2 -2.508921E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 84pan/stu; V°: 09hon; + +CuF2 +CuF2 = 1.000Cu+2 + 2.000F- + log_k 1.114 + delta_h -66.622 #kJ/mol #84pan/stu + -analytic -1.6993335E+3 -2.7172344E-1 9.5414751E+4 6.1527418E+2 -5.4239539E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 84pan/stu; V°: 84pan/stu; + +CuF2:2H2O +CuF2:2H2O = 1.000Cu+2 + 2.000F- + 2.000H2O + log_k -4.548 + delta_h -15.030 #kJ/mol #Internal calculation + -analytic -1.6994665E+3 -2.6788903E-1 9.2886119E+4 6.158373E+2 -5.3870415E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: 07gre/per; + +Cummingtonite +Mg7Si8O22(OH)2 + 14.000H+ + 8.000H2O = 7.000Mg+2 + 8.000H4SiO4 + log_k 76.152 + delta_h -596.457 #kJ/mol #98hol/pow + -analytic -5.2421442E+3 -6.9998733E-1 3.3979766E+5 1.8611863E+3 -1.9385351E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98hol/pow; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Cuprite +Cu2O + 2.000H+ = 2.000Cu+ + 1.000H2O + log_k -1.470 + delta_h 25.915 #kJ/mol #95rob/hem + -analytic -2.0387364E+2 -2.8150991E-2 8.6475258E+3 7.5329242E+1 -4.0932625E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 98cha; V°: 78hel/del; + +Dawsonite +NaAlCO3(OH)2 + 3.000H+ = 1.000Al+3 + 1.000HCO3- + 1.000Na+ + 2.000H2O + log_k 4.327 + delta_h -76.330 #kJ/mol #76fer/stu + -analytic -1.21599E+3 -1.9110794E-1 6.8919359E+4 4.3970018E+2 -3.7220307E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 76fer/stu; S°: 76fer/stu; Cp: 76fer/stu; V°: 95rob/hem; + +Diaspore +AlO(OH) + 3.000H+ = 1.000Al+3 + 2.000H2O + log_k 6.866 + delta_h -108.760 #kJ/mol #95rob/hem + -analytic -4.8201662E+2 -7.7930965E-2 2.9964822E+4 1.7237439E+2 -1.3257386E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 78hel/del; + +Dickite +Al2Si2O5(OH)4 + 6.000H+ = 2.000Al+3 + 2.000H4SiO4 + 1.000H2O + log_k 9.397 + delta_h -180.552 #kJ/mol #06bla/pia + -analytic -1.6638485E+3 -2.4070345E-1 1.0291406E+5 5.916831E+2 -5.7109981E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 06bla/pia; S°: 06bla/pia; Cp: 06bla/pia; V°: 78hel/del,78rob/hem; + +Diopside +CaMg(SiO3)2 + 4.000H+ + 2.000H2O = 1.000Ca+2 + 1.000Mg+2 + 2.000H4SiO4 + log_k 21.743 + delta_h -153.574 #kJ/mol #Internal calculation + -analytic -1.332806E+3 -1.8198553E-1 8.603858E+4 4.749095E+2 -4.8802351E+6 + #References = LogK/DGf: 78hel/del,92ajoh; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Djurleite +Cu1.934S + 1.000H+ = 1.868Cu+ + 0.066Cu+2 + 1.000HS- + log_k -33.330 + delta_h 196.825 #kJ/mol #Internal calculation + -analytic -8.6915401E+2 -1.3576764E-1 3.6697803E+4 3.1661699E+2 -2.6872489E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 95rob/hem; Cp: 00pui; V°: 95rob/hem; + +Dolomite +CaMg(CO3)2 + 2.000H+ = 2.000HCO3- + 1.000Ca+2 + 1.000Mg+2 + log_k 3.533 + delta_h -65.360 #kJ/mol #95rob/hem + -analytic -1.7923552E+3 -2.8963391E-1 9.9594038E+4 6.511419E+2 -5.6008136E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 78hel/del,92ajoh; + +Dolomite(disordered) +CaMg(CO3)2 + 2.000H+ = 2.000HCO3- + 1.000Ca+2 + 1.000Mg+2 + log_k 4.299 + delta_h -73.162 #kJ/mol #78hel/del,92ajoh + -analytic -1.7814432E+3 -2.8852695E-1 9.9263747E+4 6.4714027E+2 -5.5533944E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del,92ajoh; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Dolomite(ordered) +CaMg(CO3)2 + 2.000H+ = 2.000HCO3- + 1.000Ca+2 + 1.000Mg+2 + log_k 2.754 + delta_h -60.916 #kJ/mol #78hel/del,92ajoh + -analytic -1.792373E+3 -2.8963681E-1 9.9362832E+4 6.5114844E+2 -5.6008636E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del,92ajoh; S°: 78hel/del,92ajoh; Cp: 95rob/hem; V°: 78hel/del,92ajoh; + +Doralcharite +TlFe3(SO4)2(OH)6 + 6.000H+ = 3.000Fe+3 + 2.000SO4-2 + 1.000Tl+ + 6.000H2O + log_k -2.221 + delta_h -230.910 #kJ/mol #09xio + -analytic -4.2350425E+3 -6.7654413E-1 2.4158966E+5 1.5269473E+3 -1.3697943E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 09xio; S°: 09xio; Cp: 84pan/stu; V°: 84pan/stu; + +Duftite +PbCuAsO4(OH) + 3.000H+ = 1.000H2AsO4- + 1.000Cu+2 + 1.000Pb+2 + 1.000H2O + log_k -1.974 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Eastonite +KMg2Al3Si2O10(OH)2 + 14.000H+ = 3.000Al+3 + 1.000K+ + 2.000Mg+2 + 2.000H4SiO4 + 4.000H2O + log_k 46.313 + delta_h -513.442 #kJ/mol #98hol/pow + -analytic -3.0257344E+3 -4.5185951E-1 1.9137182E+5 1.0805094E+3 -9.6667032E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98hol/pow; S°: 98hol/pow; Cp: 98hol/pow; V°: 98hol/pow; + +Edenite(alpha) +Na(Ca2Mg5)(AlSi7)O22(OH)2 + 18.000H+ + 4.000H2O = 1.000Al+3 + 2.000Ca+2 + 5.000Mg+2 + 1.000Na+ + 7.000H4SiO4 + log_k 81.946 + delta_h -679.296 #kJ/mol #97got + -analytic -5.4623009E+3 -7.5241996E-1 3.5051336E+5 1.9444511E+3 -1.942E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 97got; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Enstatite(alpha) +MgSiO3 + 2.000H+ + 1.000H2O = 1.000Mg+2 + 1.000H4SiO4 + log_k 11.844 + delta_h -93.265 #kJ/mol #78hel/del + -analytic -7.0139177E+2 -9.4618096E-2 4.5846726E+4 2.4912172E+2 -2.5565294E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Epidote +Ca2FeAl2Si3O12(OH) + 13.000H+ = 2.000Al+3 + 2.000Ca+2 + 1.000Fe+3 + 3.000H4SiO4 + 1.000H2O + log_k 32.230 + delta_h -411.613 #kJ/mol #04got + -analytic -3.1567388E+3 -4.6487997E-1 1.9676775E+5 1.1260692E+3 -1.0558252E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04got; S°: 04got; Cp: 04got; V°: 04got; + +Epsomite +MgSO4:7H2O = 1.000Mg+2 + 1.000SO4-2 + 7.000H2O + log_k -1.873 + delta_h 10.991 #kJ/mol #Internal calculation + -analytic -1.6988081E+3 -2.5721818E-1 9.2712801E+4 6.1577249E+2 -5.4246599E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 95rob/hem; + +Erdite +NaFeS2:2H2O + 0.875H+ = 1.000Fe+2 + 1.000Na+ + 1.875HS- + 0.125SO4-2 + 1.500H2O + log_k -5.500 + delta_h 27.385 #kJ/mol #14las/pia + -analytic -1.8074895E+3 -2.8349252E-1 9.7609895E+4 6.5664586E+2 -5.8402468E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 14las/pia; S°: 14las/pia; Cp: 14las/pia; V°: 14las/pia; + +Eskolaite +Cr2O3 + 6.000H+ = 2.000Cr+3 + 3.000H2O + log_k 7.756 + delta_h -197.990 #kJ/mol #04chi + -analytic -9.8817895E+2 -1.5834184E-1 6.0401277E+4 3.5225212E+2 -2.7616883E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04chi; S°: 04chi; Cp: 98cha; V°: 82pan; + +Ettringite +Ca6Al2(SO4)3(OH)12:26H2O + 12.000H+ = 2.000Al+3 + 6.000Ca+2 + 3.000SO4-2 + 38.000H2O + log_k 57.009 + delta_h -379.834 #kJ/mol #63ber/new + -analytic -6.6745712E+3 -1.0474291E+0 3.7870629E+5 2.4266186E+3 -2.0518895E+7 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: 63ber/new; S°: Internal calculation; Cp: 79ede/sat; V°: 70moo/tay; + +Ettringite(Cr) +Ca6Al2(OH)12(CrO4)3:26H2O + 12.000H+ = 2.000Al+3 + 6.000Ca+2 + 3.000CrO4-2 + 38.000H2O + log_k 60.279 + delta_h -503.048 #kJ/mol #00per/pal + -analytic -6.462794E+3 -1.0029528E+0 3.7372626E+5 2.3408513E+3 -1.9882337E+7 + #References = LogK/DGf: 00per/pal; DHf/DHr: 00per/pal; S°: Internal calculation; Cp: 00per/pal; V°: 70moo/tay; + +Ettringite(Fe) +Ca6Fe2(SO4)3(OH)12:26H2O + 12.000H+ = 6.000Ca+2 + 2.000Fe+3 + 3.000SO4-2 + 38.000H2O + log_k 54.589 + delta_h -344.348 #kJ/mol #Internal calculation + -analytic -6.6148727E+3 -1.0245412E+0 3.7573238E+5 2.4027407E+3 -2.0508554E+7 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 98gla/tyr; + +Farringtonite +Mg3(PO4)2 + 4.000H+ = 3.000Mg+2 + 2.000H2PO4- + log_k 15.820 + delta_h -214.093 #kJ/mol #Internal calculation + -analytic -2.1864544E+3 -3.5145069E-1 1.2767723E+5 7.9006079E+2 -6.7671011E+6 + #References = LogK/DGf: 68rac/sop; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 63oet/mdo; V°: 84nri; + +Faustite +ZnAl6(PO4)4(OH)8:4H2O + 16.000H+ = 6.000Al+3 + 4.000H2PO4- + 1.000Zn+2 + 12.000H2O + log_k 19.627 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: 63wyc; + +Fayalite +Fe2SiO4 + 4.000H+ = 2.000Fe+2 + 1.000H4SiO4 + log_k 19.030 + delta_h -157.157 #kJ/mol #Internal calculation + -analytic -1.0258478E+3 -1.4618015E-1 6.6129821E+4 3.6618221E+2 -3.5053712E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Fe(element) +Fe + 0.500O2 + 2.000H+ = 1.000Fe+2 + 1.000H2O + log_k 58.856 + delta_h -369.763 #kJ/mol #By convention + -analytic -4.2248325E+2 -6.5961519E-2 4.2457852E+4 1.5130357E+2 -1.4036127E+6 + #References = S°: 95par/kho; Cp: 98cha; V°: 04fab/sax; + +Fe(OH)2 +Fe(OH)2 + 2.000H+ = 1.000Fe+2 + 2.000H2O + log_k 12.852 + delta_h -88.121 #kJ/mol #Internal calculation + -analytic -3.3299984E+2 -5.0831539E-2 2.190257E+4 1.2042336E+2 -9.2751796E+5 + #References = LogK/DGf: 53leu/kho; DHf/DHr: Internal calculation; S°: 04chi; Cp: 98cha; V°: 01mer/vie; + +Fe10S11 +Fe10S11 + 9.000H+ + 0.750H2O = 10.000Fe+2 + 10.500HS- + 0.250S2O3-2 + log_k -59.393 + delta_h 28.630 #kJ/mol #05wal/pel + -analytic -1.0231691E+4 -1.6418452E+0 5.5394991E+5 3.7077556E+3 -3.2956546E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05wal/pel; S°: 05wal/pel; Cp: 05wal/pel; V°: 08bla; + +Fe11S12 +Fe11S12 + 10.000H+ + 0.750H2O = 11.000Fe+2 + 11.500HS- + 0.250S2O3-2 + log_k -64.318 + delta_h 21.930 #kJ/mol #05wal/pel + -analytic -1.1193273E+4 -1.7956615E+0 6.0638077E+5 4.0558402E+3 -3.6036712E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05wal/pel; S°: 05wal/pel; Cp: 05wal/pel; V°: 08bla; + +Fe2(SO4)3 +Fe2(SO4)3 = 2.000Fe+3 + 3.000SO4-2 + log_k 0.038 + delta_h -240.820 #kJ/mol #05maj/nav + -analytic -5.0254612E+3 -8.1192986E-1 2.8639592E+5 1.8156889E+3 -1.6516778E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05maj/nav; S°: 05maj/nav; Cp: 02hem/sea; V°: 95rob/hem; + +Fe7.016S8 +Fe7.016S8 + 6.032H+ + 0.738H2O = 7.016Fe+2 + 7.508HS- + 0.246S2O3-2 + log_k -47.307 + delta_h 52.039 #kJ/mol #05wal/pel + -analytic -7.4346812E+3 -1.2000209E+0 3.9979108E+5 2.6965143E+3 -2.3831792E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05wal/pel; S°: 05wal/pel; Cp: 05wal/pel; V°: 08bla; + +Fe9S10 +Fe9S10 + 8.000H+ + 0.750H2O = 9.000Fe+2 + 9.500HS- + 0.250S2O3-2 + log_k -55.460 + delta_h 37.210 #kJ/mol #05wal/pel + -analytic -9.2707725E+3 -1.4880288E+0 5.0142086E+5 3.359671E+3 -2.9876381E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05wal/pel; S°: 05wal/pel; Cp: 05wal/pel; V°: 08bla; + +FeCl2 +FeCl2 = 2.000Cl- + 1.000Fe+2 + log_k 8.981 + delta_h -83.000 #kJ/mol #95par/kho + -analytic -1.5585061E+3 -2.5365884E-1 8.9252888E+4 5.661784E+2 -5.085739E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95par/kho; S°: 95par/kho; Cp: 98cha; V°: 95rob/hem; + +FeCl2:2H2O +FeCl2:2H2O = 2.000Cl- + 1.000Fe+2 + 2.000H2O + log_k 4.361 + delta_h -44.808 #kJ/mol #08bla + -analytic -1.6107676E+3 -2.4925728E-1 8.9551087E+4 5.8420437E+2 -5.0213153E+6 + #References = LogK/DGf: 08bla; DHf/DHr: 08bla; S°: Internal calculation; V°: 63wyc; + +FeCl2:4H2O +FeCl2:4H2O = 2.000Cl- + 1.000Fe+2 + 4.000H2O + log_k 3.034 + delta_h -24.776 #kJ/mol #08bla + -analytic -1.7163246E+3 -2.582723E-1 9.3684709E+4 6.2250208E+2 -5.1734509E+6 + #References = LogK/DGf: 04chr; DHf/DHr: 08bla; S°: Internal calculation; V°: Default value; + +FeCl2:H2O +FeCl2:H2O = 2.000Cl- + 1.000Fe+2 + 1.000H2O + log_k 6.114 + delta_h -63.904 #kJ/mol #08bla + -analytic -1.6403139E+3 -2.5803682E-1 9.219673E+4 5.9502136E+2 -5.1744086E+6 + #References = LogK/DGf: 08bla; DHf/DHr: 08bla; S°: Internal calculation; V°: Default value; + +FeCl3 +FeCl3 + 0.500H2O = 2.500Cl- + 1.000Fe+2 + 0.500ClO- + 1.000H+ + log_k -2.348 + delta_h -22.957 #kJ/mol #95par/kho + -analytic -2.1900087E+3 -3.5702059E-1 1.2100306E+5 7.9592707E+2 -7.2189736E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95par/kho; S°: 95par/kho; Cp: 98cha; V°: 95rob/hem; + +FeCl3:6H2O +FeCl3:6H2O = 3.000Cl- + 1.000Fe+3 + 6.000H2O + log_k 11.376 + delta_h -54.500 #kJ/mol #08bla + -analytic -2.4628446E+3 -3.7358238E-1 1.3547843E+5 8.9509667E+2 -7.436022E+6 + #References = LogK/DGf: 95par/kho; DHf/DHr: 08bla; S°: Internal calculation; V°: 63wyc; + +FeO +FeO + 2.000H+ = 1.000Fe+2 + 1.000H2O + log_k 13.359 + delta_h -103.790 #kJ/mol #98cha + -analytic -3.3327288E+2 -5.1539534E-2 2.2778307E+4 1.1977513E+2 -9.5795774E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 95rob/hem; + +Ferricopiapite +Fe5(SO4)6O(OH):20H2O + 3.000H+ = 5.000Fe+3 + 6.000SO4-2 + 22.000H2O + log_k -20.491 + delta_h -222.300 #kJ/mol #02hem/sea + -analytic -1.1028378E+4 -1.653793E+0 6.0791316E+5 3.9784177E+3 -3.3985772E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 90rob/cam; + +Ferrihydrite(2L) +Fe(OH)3 + 3.000H+ = 1.000Fe+3 + 3.000H2O + log_k 3.403 + delta_h -79.390 #kJ/mol #04maj/nav + -analytic -4.8305058E+2 -7.3766353E-2 2.8359549E+4 1.7273465E+2 -1.2526817E+6 + #References = LogK/DGf: 04maj/nav; DHf/DHr: 04maj/nav; S°: Internal calculation; Cp: 98cha; V°: 92wol; + +Ferrihydrite(6L) +Fe(OH)3 + 3.000H+ = 1.000Fe+3 + 3.000H2O + log_k 3.003 + delta_h -76.190 #kJ/mol #04maj/nav + -analytic -4.8288997E+2 -7.3766353E-2 2.8192403E+4 1.7273465E+2 -1.2526817E+6 + #References = LogK/DGf: 04maj/nav; DHf/DHr: 04maj/nav; S°: Internal calculation; Cp: 98cha; V°: 92wol; + +Ferrite(Mn) +MnFe2O4 + 8.000H+ = 2.000Fe+3 + 1.000Mn+2 + 4.000H2O + log_k 14.909 + delta_h -233.808 #kJ/mol #91kna/kub + -analytic -1.3969262E+3 -2.1048378E-1 8.3432651E+4 4.9991008E+2 -3.7546979E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 91kna/kub; S°: 91kna/kub; V°: 63wyc; + +Ferrohexahydrite +FeSO4:6H2O = 1.000Fe+2 + 1.000SO4-2 + 6.000H2O + log_k -2.523 + delta_h 5.080 #kJ/mol #02hem/sea + -analytic -1.7860196E+3 -2.5570246E-1 9.6570679E+4 6.4508358E+2 -5.3676223E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 63wyc; + +Ferropargasite +Na(Ca2Fe4Al)(Al2Si6)O22(OH)2 + 22.000H+ = 3.000Al+3 + 2.000Ca+2 + 4.000Fe+2 + 1.000Na+ + 6.000H4SiO4 + log_k 83.843 + delta_h -811.949 #kJ/mol #Internal calculation + -analytic -5.6904992E+3 -8.1766908E-1 3.6331793E+5 2.0284623E+3 -1.9533576E+7 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Ferrosilite(alpha) +FeSiO3 + 2.000H+ + 1.000H2O = 1.000Fe+2 + 1.000H4SiO4 + log_k 8.053 + delta_h -67.838 #kJ/mol #78hel/del,85hel + -analytic -6.6565871E+2 -9.1071991E-2 4.2608236E+4 2.3669255E+2 -2.4644786E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del,85hel; S°: 78hel/del,85hel; Cp: 78hel/del,85hel; V°: 78hel/del,85hel; + +Ferrotremolite +(Ca2Fe5)Si8O22(OH)2 + 14.000H+ + 8.000H2O = 2.000Ca+2 + 5.000Fe+2 + 8.000H4SiO4 + log_k 53.699 + delta_h -412.225 #kJ/mol #Internal calculation + -analytic -4.942592E+3 -6.6976495E-1 3.1400258E+5 1.7585882E+3 -1.8552107E+7 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +FeS(am) +FeS + 1.000H+ = 1.000Fe+2 + 1.000HS- + log_k -2.990 + delta_h -13.944 #kJ/mol #Internal calculation + -analytic -9.7855105E+2 -1.5384713E-1 5.3595697E+4 3.541519E+2 -3.0806961E+6 + #References = LogK/DGf: 08bla; DHf/DHr: Internal calculation; S°: 08bla; V°: 08bla; + +FeSO4 +FeSO4 = 1.000Fe+2 + 1.000SO4-2 + log_k 1.105 + delta_h -67.140 #kJ/mol #02hem/sea + -analytic -1.6664998E+3 -2.6803306E-1 9.4748784E+4 6.0285988E+2 -5.5121092E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; Cp: 98cha; V°: 01mer/vie; + +Florencite +CeAl3(PO4)2(OH)6 + 10.000H+ = 3.000Al+3 + 1.000Ce+3 + 2.000H2PO4- + 6.000H2O + log_k 16.579 + delta_h -387.869 #kJ/mol #Internal calculation + -analytic -3.2764273E+3 -5.1637881E-1 1.9220932E+5 1.1768428E+3 -9.7541791E+6 + #References = LogK/DGf: 93sch/got; DHf/DHr: Internal calculation; S°: 93sch/got; Cp: 93sch/got; V°: 93sch/got; + +Florencite(La) +LaAl3(PO4)2(OH)6 + 10.000H+ = 3.000Al+3 + 1.000La+3 + 2.000H2PO4- + 6.000H2O + log_k 18.176 + #References = LogK/DGf: 93sch/got; + #References = LogK/DGf: 93sch/got; V°: Default value; + +Fluorapatite(Natur) +Ca5(PO4)3F + 6.000H+ = 5.000Ca+2 + 1.000F- + 3.000H2PO4- + log_k -0.910 + delta_h -115.601 #kJ/mol #Internal calculation + -analytic -3.7675938E+3 -6.2227437E-1 2.0719593E+5 1.369906E+3 -1.1775417E+7 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 71par/wag; Cp: 60kel; V°: 95rob/hem; + +Fluorite +CaF2 = 1.000Ca+2 + 2.000F- + log_k -10.510 + delta_h 14.561 #kJ/mol #Internal calculation + -analytic -1.6496805E+3 -2.6611418E-1 8.8752676E+4 5.9836725E+2 -5.3146007E+6 + #References = LogK/DGf: 04gar/muc; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Fluorphlogopite +KMg3(AlSi3)O10(F)2 + 8.000H+ + 2.000H2O = 1.000Al+3 + 2.000F- + 1.000K+ + 3.000Mg+2 + 3.000H4SiO4 + log_k 24.017 + delta_h -311.663 #kJ/mol #95rob/hem + -analytic -3.942573E+3 -5.8323303E-1 2.3765657E+5 1.4124165E+3 -1.3472307E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 78hel/del,78rob/hem; Cp: 78hel/del,78rob/hem; V°: 78hel/del,78rob/hem; + +Forsterite +Mg2SiO4 + 4.000H+ = 2.000Mg+2 + 1.000H4SiO4 + log_k 28.609 + delta_h -217.115 #kJ/mol #Internal calculation + -analytic -1.0983766E+3 -1.5385695E-1 7.321503E+4 3.91599E+2 -3.7061609E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Foshagite +Ca4Si3O9(OH)2:0.5H2O + 8.000H+ + 0.500H2O = 4.000Ca+2 + 3.000H4SiO4 + log_k 65.959 + delta_h -373.238 #kJ/mol #56new + -analytic -2.2772909E+3 -3.0919715E-1 1.5248108E+5 8.1483143E+2 -8.1989745E+6 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 56new; S°: Internal calculation; Cp: 10abla/bou; V°: 63wyc; + +Friedel_Salt +Ca4Al2Cl2O6:10H2O + 12.000H+ = 2.000Al+3 + 4.000Ca+2 + 2.000Cl- + 16.000H2O + log_k 74.946 + delta_h -486.198 #kJ/mol #10bbla/bou + -analytic -3.3745929E+3 -5.3105384E-1 2.0377591E+5 1.2270148E+3 -9.9349994E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: 10bbla/bou; S°: Internal calculation; Cp: 10bbla/bou; V°: 97tay; + +Galena +PbS + 1.000H+ = 1.000Pb+2 + 1.000HS- + log_k -14.835 + delta_h 82.940 #kJ/mol #98cha + -analytic -9.2559024E+2 -1.4783405E-1 4.6673721E+4 3.3654235E+2 -3.0637176E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 78hel/del; + +Gallobeudantite +PbGa3(AsO4)(SO4)(OH)6 + 8.000H+ = 1.000H2AsO4- + 3.000Ga+3 + 1.000Pb+2 + 1.000SO4-2 + 6.000H2O + log_k -8.694 + #References = LogK/DGf: 04gab/vie; + #References = LogK/DGf: 04gab/vie; V°: Default value; + +GaOOH +GaOOH + 3.000H+ = 1.000Ga+3 + 2.000H2O + log_k 1.487 + delta_h -42.093 #kJ/mol #Internal calculation + -analytic 9.5782754E+2 1.7552134E-1 -4.6284848E+4 -3.5697837E+2 2.6568082E+6 + #References = LogK/DGf: 97ben/dia; DHf/DHr: Internal calculation; S°: 97ben/dia; Cp: 97ben/dia; V°: 97ben/dia; + +Gaylussite +CaNa2(CO3)2:5H2O + 2.000H+ = 2.000HCO3- + 1.000Ca+2 + 2.000Na+ + 5.000H2O + log_k 11.229 + delta_h 1.696 #kJ/mol #Internal calculation + -analytic -1.8466947E+3 -2.5990269E-1 9.946122E+4 6.7151642E+2 -5.3162171E+6 + #References = LogK/DGf: 99kon/kon; DHf/DHr: Internal calculation; S°: 99kon/kon; V°: 63wyc; + +Gehlenite +Ca2(Al2Si)O7 + 10.000H+ = 2.000Al+3 + 2.000Ca+2 + 1.000H4SiO4 + 3.000H2O + log_k 55.240 + delta_h -494.151 #kJ/mol #95rob/hem + -analytic -1.8832924E+3 -2.9157019E-1 1.2620693E+5 6.7395732E+2 -5.8224906E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Gibbsite +Al(OH)3 + 3.000H+ = 1.000Al+3 + 3.000H2O + log_k 7.738 + delta_h -102.759 #kJ/mol #Internal calculation + -analytic -4.9375037E+2 -8.0899785E-2 2.9713754E+4 1.779027E+2 -1.2676533E+6 + #References = LogK/DGf: 95pok/hel; DHf/DHr: Internal calculation; S°: 95pok/hel; Cp: 95pok/hel; V°: 78hel/del; + +Gibbsite(am) +Al(OH)3 + 3.000H+ = 1.000Al+3 + 3.000H2O + log_k 10.578 + delta_h -119.770 #kJ/mol #93bar + -analytic -5.1603622E+2 -7.6452847E-2 3.2063453E+4 1.8448125E+2 -1.2995608E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 93bar; S°: 93bar; V°: 78hel/del; + +Gibbsite(mc) +Al(OH)3 + 3.000H+ = 1.000Al+3 + 3.000H2O + log_k 9.353 + delta_h -102.510 #kJ/mol #90nor/plu + -analytic -5.1423761E+2 -7.6452847E-2 3.1161906E+4 1.8448125E+2 -1.2995608E+6 + #References = LogK/DGf: 90nor/plu; DHf/DHr: 90nor/plu; S°: Internal calculation; V°: 78hel/del; + +Gismondine +Ca2Al4Si4O16:9H2O + 16.000H+ = 4.000Al+3 + 2.000Ca+2 + 4.000H4SiO4 + 9.000H2O + log_k 39.004 + delta_h -467.714 #kJ/mol #08bla + -analytic -4.0017219E+3 -5.8056754E-1 2.4734497E+5 1.428423E+3 -1.3362172E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 08bla; S°: 10vie; Cp: 10vie; V°: 97coo/alb; + +Glaserite +Na2K6(SO4)4 = 6.000K+ + 2.000Na+ + 4.000SO4-2 + log_k -7.610 + delta_h 78.360 #kJ/mol #82wag/eva + -analytic -6.2606413E+3 -9.6072249E-1 3.4398961E+5 2.2709666E+3 -2.0768609E+7 + #References = LogK/DGf: 80har/wea; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: 63wyc; + +Glauberite +Na2Ca(SO4)2 = 1.000Ca+2 + 2.000Na+ + 2.000SO4-2 + log_k 1.970 + delta_h -13.160 #kJ/mol #82wag/eva + -analytic -3.3021161E+3 -5.1053089E-1 1.8312273E+5 1.1978285E+3 -1.0831151E+7 + #References = LogK/DGf: 84har/mol; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: 63wyc; + +Glauconite +(K0.75Mg0.25Fe1.5Al0.25)(Al0.25Si3.75)O10(OH)2 + 7.000H+ + 3.000H2O = 0.500Al+3 + 1.250Fe+3 + 0.750K+ + 0.250Mg+2 + 3.750H4SiO4 + 0.250Fe+2 + log_k 1.873 + delta_h -120.903 #kJ/mol #15bla/vie + -analytic -2.3976207E+3 -3.2091227E-1 1.4807364E+5 8.4865741E+2 -9.0151175E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Glaucophane +Na2(Mg3Al2)Si8O22(OH)2 + 14.000H+ + 8.000H2O = 2.000Al+3 + 3.000Mg+2 + 2.000Na+ + 8.000H4SiO4 + log_k 37.026 + delta_h -378.727 #kJ/mol #95rob/hem + -analytic -5.095188E+3 -6.8518568E-1 3.2040873E+5 1.8087612E+3 -1.9006796E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Goethite +FeOOH + 3.000H+ = 1.000Fe+3 + 2.000H2O + log_k 0.362 + delta_h -60.660 #kJ/mol #03maj/gre + -analytic -4.9687107E+2 -8.1269723E-2 2.7746417E+4 1.789779E+2 -1.2860575E+6 + #References = LogK/DGf: 95par/kho; DHf/DHr: 03maj/gre; S°: Internal calculation; Cp: 03maj/gre; V°: 95rob/hem; + +Gorceixite +BaAl3(PO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 1.000Ba+2 + 2.000H2PO4- + 6.000H2O + log_k 13.706 + #References = LogK/DGf: 89sch/her; + #References = LogK/DGf: 89sch/her; V°: Default value; + +Goyazite +SrAl3(PO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 2.000H2PO4- + 1.000Sr+2 + 6.000H2O + log_k 16.848 + delta_h -334.188 #kJ/mol #Internal calculation + -analytic -3.0527103E+3 -4.7785773E-1 1.7704657E+5 1.0986155E+3 -8.9105125E+6 + #References = LogK/DGf: 89sch/her; DHf/DHr: Internal calculation; S°: 04gab/vie; Cp: 04gab/vie; V°: 04gab/vie; + +Greenalite +Fe3Si2O5(OH)4 + 6.000H+ = 3.000Fe+2 + 2.000H4SiO4 + 1.000H2O + log_k 21.774 + delta_h -172.552 #kJ/mol #83miy/kle + -analytic -1.7299665E+3 -2.4007877E-1 1.0801798E+5 6.1781495E+2 -6.0195713E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 83miy/kle; S°: 83miy/kle; Cp: 83miy/kle; V°: 78hel/del; + +Greenockite +CdS + 1.000H+ = 1.000Cd+2 + 1.000HS- + log_k -14.820 + delta_h 56.570 #kJ/mol #06deo/nav + -analytic -9.3406918E+2 -1.4889926E-1 4.7625641E+4 3.3842223E+2 -2.9776997E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 06deo/nav; S°: 06bla/pia; Cp: 99yun/glu; V°: 95rob/hem; + +Greenrust(Cl) +Fe4(OH)8Cl + 8.000H+ = 1.000Cl- + 3.000Fe+2 + 1.000Fe+3 + 8.000H2O + log_k 32.324 + #References = LogK/DGf: 04chi; + #References = LogK/DGf: 04chi; V°: Default value; + +Greenrust(CO3) +Fe6(OH)12CO3:2H2O + 13.000H+ = 1.000HCO3- + 4.000Fe+2 + 2.000Fe+3 + 14.000H2O + log_k 45.336 + #References = LogK/DGf: 04chi; + #References = LogK/DGf: 04chi; V°: Default value; + +Greenrust(OH) +Fe3O2(OH)4 + 8.000H+ = 2.000Fe+3 + 1.000Fe+2 + 6.000H2O + log_k 17.177 + #References = LogK/DGf: 04chi; + #References = LogK/DGf: 04chi; V°: Default value; + +Greenrust(SO3) +Fe8(OH)16SO3:4H2O + 14.000H+ = 8.000Fe+2 + 1.000SO4-2 + 19.000H2O + log_k 89.176 + #References = LogK/DGf: 04chi; + #References = LogK/DGf: 04chi; V°: Default value; + +Greenrust2(SO4) +Fe6(OH)12SO4:2H2O + 12.000H+ = 4.000Fe+2 + 1.000SO4-2 + 2.000Fe+3 + 14.000H2O + log_k 37.501 + #References = LogK/DGf: 04chi; + #References = LogK/DGf: 04chi; V°: Default value; + +Greigite +Fe3S4 + 2.000H+ + 0.750H2O = 3.000Fe+2 + 3.500HS- + 0.250S2O3-2 + log_k -21.889 + delta_h 35.262 #kJ/mol #08bla + -analytic -3.5543818E+3 -5.6187424E-1 1.9110521E+5 1.2878114E+3 -1.1339225E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 08bla; S°: 08bla; V°: 90rob/cam; + +Grossular +Ca3Al2Si3O12 + 12.000H+ = 2.000Al+3 + 3.000Ca+2 + 3.000H4SiO4 + log_k 49.372 + delta_h -442.383 #kJ/mol #95rob/hem + -analytic -2.9566754E+3 -4.3410622E-1 1.8868769E+5 1.057027E+3 -1.0038715E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Grunerite +Fe7Si8O22(OH)2 + 14.000H+ + 8.000H2O = 7.000Fe+2 + 8.000H4SiO4 + log_k 48.038 + delta_h -391.247 #kJ/mol #95rob/hem + -analytic -5.050855E+3 -6.8320226E-1 3.187714E+5 1.7966553E+3 -1.8870364E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Guerinite +Ca5H2(AsO4)4:9H2O + 6.000H+ = 4.000H2AsO4- + 5.000Ca+2 + 9.000H2O + log_k 19.689 + #References = LogK/DGf: 99bot/bro; + #References = LogK/DGf: 99bot/bro; V°: 00bla/bid; + +Gypsum +CaSO4:2H2O = 1.000Ca+2 + 1.000SO4-2 + 2.000H2O + log_k -4.605 + delta_h -1.054 #kJ/mol #CODATA87 + -analytic -1.620207E+3 -2.5723367E-1 8.9150211E+4 5.8738246E+2 -5.3473276E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: CODATA87; S°: CODATA87; Cp: 74nau/ryz; V°: 95rob/hem; + +Gyrolite +Ca2Si3O7.5(OH):2H2O + 4.000H+ + 1.500H2O = 2.000Ca+2 + 3.000H4SiO4 + log_k 22.338 + delta_h -115.848 #kJ/mol #10abla/bou + -analytic -1.6006301E+3 -2.0524823E-1 1.0339525E+5 5.6892558E+2 -6.2576818E+6 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 10abla/bou; + +Halite +NaCl = 1.000Cl- + 1.000Na+ + log_k 1.594 + delta_h 3.700 #kJ/mol #78hel/del, 98cha + -analytic -7.522461E+2 -1.1904903E-1 4.1385514E+4 2.7417807E+2 -2.4808996E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del, 98cha; S°: 98cha; Cp: 78hel/del; V°: 78hel/del; + +Halloysite +Al2Si2O5(OH)4 + 6.000H+ = 2.000Al+3 + 2.000H4SiO4 + 1.000H2O + log_k 10.334 + delta_h -187.752 #kJ/mol #06bla/pia + -analytic -1.67629E+3 -2.3686038E-1 1.0512453E+5 5.9440364E+2 -5.8810176E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 06bla/pia; S°: 06bla/pia; Cp: 06bla/pia; V°: 78hel/del,78rob/hem; + +Halotrichite +FeAl2(SO4)4:22H2O = 2.000Al+3 + 1.000Fe+2 + 4.000SO4-2 + 22.000H2O + log_k -8.239 + delta_h -51.420 #kJ/mol #02hem/sea + -analytic -7.0608605E+3 -1.0302679E+0 3.8495138E+5 2.5498444E+3 -2.1402056E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 90rob/cam; + +Hbeidellite(Ca) +Ca0.17Al2.34Si3.66O10(OH)2:4.24H2O + 7.360H+ = 2.340Al+3 + 0.170Ca+2 + 3.660H4SiO4 + 1.600H2O + log_k 3.936 + delta_h -176.294 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.4027162E+3 -3.2987816E-1 1.5008099E+5 8.4975426E+2 -8.9808844E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hbeidellite(K) +K0.34Al2.34Si3.66O10(OH)2:1.627H2O + 7.360H+ + 1.013H2O = 2.340Al+3 + 0.340K+ + 3.660H4SiO4 + log_k 4.321 + delta_h -173.017 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.4171154E+3 -3.316485E-1 1.5082088E+5 8.5518702E+2 -9.0354191E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hbeidellite(Mg) +Mg0.17Al2.34Si3.66O10(OH)2:4.098H2O + 7.360H+ = 2.340Al+3 + 0.170Mg+2 + 3.660H4SiO4 + 1.458H2O + log_k 3.203 + delta_h -174.536 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.4206016E+3 -3.321074E-1 1.5096664E+5 8.56003E+2 -9.0356122E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hbeidellite(Na) +Na0.34Al2.34Si3.66O10(OH)2:2.756H2O + 7.360H+ = 2.340Al+3 + 0.340Na+ + 3.660H4SiO4 + 0.116H2O + log_k 4.407 + delta_h -177.111 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.4235063E+3 -3.3158969E-1 1.5137177E+5 8.5710749E+2 -9.0478304E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hedenbergite +CaFe(SiO3)2 + 4.000H+ + 2.000H2O = 1.000Ca+2 + 1.000Fe+2 + 2.000H4SiO4 + log_k 19.970 + delta_h -141.006 #kJ/mol #Internal calculation + -analytic -1.3059182E+3 -1.7957547E-1 8.3977294E+4 4.6555296E+2 -4.8191744E+6 + #References = LogK/DGf: 78hel/del,92ajoh; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Hellyerite +NiCO3:6H2O + 1.000H+ = 1.000HCO3- + 1.000Ni+2 + 6.000H2O + log_k 2.819 + delta_h -8.036 #kJ/mol #Internal calculation + -analytic -8.5139433E+2 -1.3673168E-1 4.6900758E+4 3.1058787E+2 -2.7428402E+6 + #References = LogK/DGf: 02wal/pre; DHf/DHr: Internal calculation; S°: 02wal/pre; Cp: 13bla/gab; V°: 02wal/pre; + +Hematite +Fe2O3 + 6.000H+ = 2.000Fe+3 + 3.000H2O + log_k -0.044 + delta_h -129.260 #kJ/mol #90hem + -analytic -9.4281016E+2 -1.528255E-1 5.3792156E+4 3.3793499E+2 -2.5145091E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 90hem; S°: 90hem; Cp: 90hem; V°: 78hel/del; + +Hemicarboaluminate +Ca8Al4CO16:22H2O + 27.000H+ = 4.000Al+3 + 1.000HCO3- + 8.000Ca+2 + 35.000H2O + log_k 183.696 + delta_h -1204.546 #kJ/mol #Internal calculation + -analytic -4.8335447E+3 -7.4530291E-1 3.1368398E+5 1.7531972E+3 -1.3406998E+7 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 97tay; + +Hemihydroxichloride(Ca) +Ca2(OH)2Cl2:H2O + 2.000H+ = 2.000Ca+2 + 2.000Cl- + 3.000H2O + log_k 26.533 + #References = LogK/DGf: 84har/mol; + #References = LogK/DGf: 84har/mol; V°: Default value; + +Heulandite(Ca) +Ca1.07Al2.14Si6.86O18:6.17H2O + 8.560H+ + 3.270H2O = 2.140Al+3 + 1.070Ca+2 + 6.860H4SiO4 + log_k 2.457 + delta_h -139.108 #kJ/mol #09bla + -analytic -3.7607701E+3 -5.0483789E-1 2.3083824E+5 1.3337643E+3 -1.4294418E+7 + #References = LogK/DGf: 09bla; DHf/DHr: 09bla; S°: Internal calculation; Cp: 10vie; V°: 97coo/alb; + +Heulandite(Na) +Na2.14Al2.14Si6.86O18:6.17H2O + 8.560H+ + 3.270H2O = 2.140Al+3 + 2.140Na+ + 6.860H4SiO4 + log_k 2.797 + delta_h -126.775 #kJ/mol #09bla + -analytic -3.7890714E+3 -4.9720069E-1 2.3269508E+5 1.3423841E+3 -1.4400431E+7 + #References = LogK/DGf: 09bla; DHf/DHr: 09bla; S°: Internal calculation; Cp: 10vie; V°: 97coo/alb; + +Hexahydrite +MgSO4:6H2O = 1.000Mg+2 + 1.000SO4-2 + 6.000H2O + log_k -1.634 + delta_h -4.625 #kJ/mol #Internal calculation + -analytic -1.6899917E+3 -2.5875891E-1 9.3104084E+4 6.1208974E+2 -5.4529058E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 63wyc; + +Hg(l) +Hg = 1.000Hg + log_k -6.502 + delta_h 12.503 #kJ/mol #By convention + -analytic 1.6301788E+2 2.9252674E-2 -1.3987847E+4 -5.8730554E+1 1.2443643E+6 + #References = S°: 89cox/wag; Cp: 98cha; V°: 95rob/hem; + +Hg2SO4 +Hg2SO4 = 1.000Hg2+2 + 1.000SO4-2 + log_k -6.192 + delta_h 0.620 #kJ/mol #89cox/wag + -analytic -1.565348E+3 -2.5198577E-1 8.5551995E+4 5.6783449E+2 -5.131496E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 77bar/kna; V°: 95rob/hem; + +Hg3(OH)3PO4 +Hg3(OH)3PO4 + 5.000H+ = 3.000Hg+2 + 1.000H2PO4- + 3.000H2O + log_k -2.185 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +Hg3(PO4)2 +Hg3(PO4)2 + 4.000H+ = 3.000Hg+2 + 2.000H2PO4- + log_k -10.175 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +HgCO3.2HgO +HgCO3(HgO)2 + 5.000H+ = 1.000HCO3- + 3.000Hg+2 + 2.000H2O + log_k -0.868 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +HgHPO4 +HgHPO4 + 1.000H+ = 1.000Hg+2 + 1.000H2PO4- + log_k -5.887 + #References = LogK/DGf: 05pow/bro; + #References = LogK/DGf: 05pow/bro; V°: Default value; + +HgO(cr) +HgO + 2.000H+ = 1.000Hg+2 + 1.000H2O + log_k 2.445 + delta_h -24.830 #kJ/mol #89cox/wag + -analytic -2.9025869E+2 -4.3816549E-2 1.6223576E+4 1.0510834E+2 -7.7606166E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 98cha; V°: 95rob/hem; + +Hilgenstockite +Ca4O(PO4)2 + 6.000H+ = 4.000Ca+2 + 2.000H2PO4- + 1.000H2O + log_k 23.594 + #References = LogK/DGf: 84vie/tar,after 71bduf; + #References = LogK/DGf: 84vie/tar,after 71bduf; V°: Default value; + +Hillebrandite +Ca2SiO3(OH)2:0.17H2O + 4.000H+ = 2.000Ca+2 + 1.000H4SiO4 + 1.170H2O + log_k 36.951 + delta_h -216.802 #kJ/mol #56new + -analytic -9.0735648E+2 -1.2719296E-1 6.3081089E+4 3.2561964E+2 -3.117433E+6 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 56new; S°: Internal calculation; Cp: 10abla/bou; V°: 95dai/pos; + +Hinsdalite +PbAl3(PO4)(SO4)(OH)6 + 8.000H+ = 3.000Al+3 + 1.000H2PO4- + 1.000Pb+2 + 1.000SO4-2 + 6.000H2O + log_k 6.691 + #References = LogK/DGf: 78ric/nri; + #References = LogK/DGf: 78ric/nri; V°: 63wyc; + +Hmontmorillonite(HcCa) +Ca0.3Mg0.6Al1.4Si4O10(OH)2:4.288H2O + 6.000H+ = 1.400Al+3 + 0.300Ca+2 + 0.600Mg+2 + 4.000H4SiO4 + 0.288H2O + log_k 4.334 + delta_h -120.986 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.3094231E+3 -3.0580588E-1 1.4471075E+5 8.1639059E+2 -8.9368523E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hmontmorillonite(HcK) +K0.6Mg0.6Al1.4Si4O10(OH)2:2.513H2O + 6.000H+ + 1.487H2O = 1.400Al+3 + 0.600K+ + 0.600Mg+2 + 4.000H4SiO4 + log_k 3.654 + delta_h -108.272 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.3026227E+3 -3.0364656E-1 1.4397869E+5 8.1412322E+2 -8.9420525E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hmontmorillonite(HcMg) +Mg0.3Mg0.6Al1.4Si4O10(OH)2:5.129H2O + 6.000H+ = 1.400Al+3 + 0.900Mg+2 + 4.000H4SiO4 + 1.129H2O + log_k 2.761 + delta_h -115.778 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.3284436E+3 -3.0770632E-1 1.455187E+5 8.2285518E+2 -8.9983921E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hmontmorillonite(HcNa) +Na0.6Mg0.6Al1.4Si4O10(OH)2:3.006H2O + 6.000H+ + 0.994H2O = 1.400Al+3 + 0.600Mg+2 + 0.600Na+ + 4.000H4SiO4 + log_k 4.188 + delta_h -118.065 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.3310741E+3 -3.0633588E-1 1.4597088E+5 8.2377926E+2 -9.0120819E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hmontmorillonite(MgCa) +Ca0.17Mg0.34Al1.66Si4O10(OH)2:4.265H2O + 6.000H+ = 1.660Al+3 + 0.170Ca+2 + 0.340Mg+2 + 4.000H4SiO4 + 0.265H2O + log_k 1.859 + delta_h -115.428 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.3130675E+3 -3.0785671E-1 1.4446533E+5 8.1750003E+2 -8.9493788E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hmontmorillonite(MgK) +K0.34Mg0.34Al1.66Si4O10(OH)2:2.517H2O + 6.000H+ + 1.483H2O = 1.660Al+3 + 0.340K+ + 0.340Mg+2 + 4.000H4SiO4 + log_k 2.068 + delta_h -116.222 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.318488E+3 -3.0801566E-1 1.449068E+5 8.1931728E+2 -8.9761481E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hmontmorillonite(MgMg) +Mg0.17Mg0.34Al1.66Si4O10(OH)2:5.093H2O + 6.000H+ = 1.660Al+3 + 0.510Mg+2 + 4.000H4SiO4 + 1.093H2O + log_k 0.730 + delta_h -109.751 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.3195967E+3 -3.0827895E-1 1.4457311E+5 8.1969438E+2 -8.9729708E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hmontmorillonite(MgNa) +Na0.34Mg0.34Al1.66Si4O10(OH)2:3.003H2O + 6.000H+ + 0.997H2O = 1.660Al+3 + 0.340Mg+2 + 0.340Na+ + 4.000H4SiO4 + log_k 2.190 + delta_h -119.524 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.3320394E+3 -3.0915468E-1 1.4579619E+5 8.2392535E+2 -9.0091988E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hnontronite(Ca) +Ca0.17Fe1.67Al0.67Si3.66O10(OH)2:4.24H2O + 7.360H+ = 0.670Al+3 + 0.170Ca+2 + 1.670Fe+3 + 3.660H4SiO4 + 1.600H2O + log_k -4.661 + delta_h -114.584 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.4190674E+3 -3.2865025E-1 1.4773689E+5 8.5589721E+2 -8.9764584E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hnontronite(K) +K0.34Fe1.67Al0.67Si3.66O10(OH)2:1.627H2O + 7.360H+ + 1.013H2O = 0.670Al+3 + 1.670Fe+3 + 0.340K+ + 3.660H4SiO4 + log_k -4.276 + delta_h -111.307 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.4331472E+3 -3.3037598E-1 1.4845875E+5 8.6121518E+2 -9.0299317E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hnontronite(Mg) +Mg0.17Fe1.67Al0.67Si3.66O10(OH)2:4.098H2O + 7.360H+ = 0.670Al+3 + 1.670Fe+3 + 0.170Mg+2 + 3.660H4SiO4 + 1.458H2O + log_k -5.394 + delta_h -112.827 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.4356476E+3 -3.3069713E-1 1.4854883E+5 8.6167672E+2 -9.0268481E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hnontronite(Na) +Na0.34Fe1.67Al0.67Si3.66O10(OH)2:2.756H2O + 7.360H+ = 0.670Al+3 + 1.670Fe+3 + 0.340Na+ + 3.660H4SiO4 + 0.116H2O + log_k -4.190 + delta_h -115.401 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.4395943E+3 -3.3032501E-1 1.4901281E+5 8.6315584E+2 -9.0425297E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hopeite(alpha) +Zn3(PO4)2:4H2O + 4.000H+ = 2.000H2PO4- + 3.000Zn+2 + 4.000H2O + log_k 3.824 + delta_h -106.676 #kJ/mol #84vie/tar, after 78yag + -analytic -2.3065362E+3 -3.3859157E-1 1.2821301E+5 8.3124159E+2 -6.7177085E+6 + #References = LogK/DGf: 73bnri,76smi/mar; DHf/DHr: 84vie/tar, after 78yag; S°: Internal calculation; V°: 63wyc; + +Hopeite(beta) +Zn3(PO4)2:4H2O + 4.000H+ = 2.000H2PO4- + 3.000Zn+2 + 4.000H2O + log_k 8.439 + delta_h -117.176 #kJ/mol #79vol + -analytic -2.3037611E+3 -3.3859157E-1 1.2876146E+5 8.3124159E+2 -6.7177085E+6 + #References = LogK/DGf: 84vie/tar; DHf/DHr: 79vol; S°: Internal calculation; V°: 63wyc; + +Hsaponite(Ca) +Ca0.17Mg3Al0.34Si3.66O10(OH)2:4.799H2O + 7.360H+ = 0.340Al+3 + 0.170Ca+2 + 3.000Mg+2 + 3.660H4SiO4 + 2.159H2O + log_k 26.450 + delta_h -241.776 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.5060268E+3 -3.3073338E-1 1.6052946E+5 8.8800109E+2 -9.3012824E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hsaponite(FeCa) +Ca0.17Mg2FeAl0.34Si3.66O10(OH)2:4.799H2O + 7.360H+ = 0.340Al+3 + 0.170Ca+2 + 1.000Fe+2 + 2.000Mg+2 + 3.660H4SiO4 + 2.159H2O + log_k 23.663 + delta_h -229.642 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.4749203E+3 -3.277182E-1 1.5813824E+5 8.7679134E+2 -9.2154974E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hsaponite(FeK) +K0.34Mg2FeAl0.34Si3.66O10(OH)2:4.061H2O + 7.360H+ = 0.340Al+3 + 1.000Fe+2 + 0.340K+ + 2.000Mg+2 + 3.660H4SiO4 + 1.421H2O + log_k 23.914 + delta_h -222.075 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.4649624E+3 -3.2566748E-1 1.5741356E+5 8.7354256E+2 -9.2020401E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hsaponite(FeMg) +Mg0.17Mg2FeAl0.34Si3.66O10(OH)2:5.039H2O + 7.360H+ = 0.340Al+3 + 1.000Fe+2 + 2.170Mg+2 + 3.660H4SiO4 + 2.399H2O + log_k 22.899 + delta_h -228.943 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.4869452E+3 -3.2899569E-1 1.5875646E+5 8.8082551E+2 -9.252251E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hsaponite(FeNa) +Na0.34Mg2FeAl0.34Si3.66O10(OH)2:4.297H2O + 7.360H+ = 0.340Al+3 + 1.000Fe+2 + 2.000Mg+2 + 0.340Na+ + 3.660H4SiO4 + 1.657H2O + log_k 23.900 + delta_h -227.112 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.4828296E+3 -3.2741511E-1 1.5859911E+5 8.7956328E+2 -9.2465149E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hsaponite(K) +K0.34Mg3Al0.34Si3.66O10(OH)2:4.061H2O + 7.360H+ = 0.340Al+3 + 0.340K+ + 3.000Mg+2 + 3.660H4SiO4 + 1.421H2O + log_k 26.701 + delta_h -234.210 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.4960689E+3 -3.2868265E-1 1.5980478E+5 8.8475231E+2 -9.2878251E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hsaponite(Mg) +Mg3.17Al0.34Si3.66O10(OH)2:5.039H2O + 7.360H+ = 0.340Al+3 + 3.170Mg+2 + 3.660H4SiO4 + 2.399H2O + log_k 25.687 + delta_h -241.078 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.5180517E+3 -3.3201086E-1 1.6114769E+5 8.9203526E+2 -9.338036E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hsaponite(Na) +Na0.34Mg3Al0.34Si3.66O10(OH)2:4.297H2O + 7.360H+ = 0.340Al+3 + 3.000Mg+2 + 0.340Na+ + 3.660H4SiO4 + 1.657H2O + log_k 26.687 + delta_h -239.247 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.5139361E+3 -3.3043028E-1 1.6099033E+5 8.9077303E+2 -9.3322999E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Huntite +CaMg3(CO3)4 + 4.000H+ = 4.000HCO3- + 1.000Ca+2 + 3.000Mg+2 + log_k 11.014 + delta_h -174.120 #kJ/mol #73hem/rob + -analytic -3.6441403E+3 -5.8648344E-1 2.0445197E+5 1.3223404E+3 -1.1357533E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 73hem/rob; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Hvermiculite(Ca) +Ca0.43Mg3.00Si3.14Al0.86O10(OH)2:4.12H2O + 9.440H+ = 0.860Al+3 + 0.430Ca+2 + 3.000Mg+2 + 3.140H4SiO4 + 3.560H2O + log_k 37.372 + delta_h -354.086 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.6984797E+3 -3.6909505E-1 1.7371045E+5 9.5805743E+2 -9.545486E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hvermiculite(K) +K0.86Mg3.00Si3.14Al0.86O10(OH)2:3.319H2O + 9.440H+ = 0.860Al+3 + 0.860K+ + 3.000Mg+2 + 3.140H4SiO4 + 2.759H2O + log_k 36.577 + delta_h -326.110 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.6520265E+3 -3.6077621E-1 1.7024583E+5 9.4219214E+2 -9.4433014E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hvermiculite(Mg) +Mg0.43Mg3.00Si3.14Al0.86O10(OH)2:4.55H2O + 9.440H+ = 0.860Al+3 + 3.430Mg+2 + 3.140H4SiO4 + 3.990H2O + log_k 35.859 + delta_h -353.588 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.7266776E+3 -3.7215075E-1 1.7519919E+5 9.6756954E+2 -9.6285103E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hvermiculite(Na) +Na0.86Mg3.00Si3.14Al0.86O10(OH)2:3.58H2O + 9.440H+ = 0.860Al+3 + 3.000Mg+2 + 0.860Na+ + 3.140H4SiO4 + 3.020H2O + log_k 37.036 + delta_h -341.580 #kJ/mol #15bla/vie, 11vie/bla + -analytic -2.7035941E+3 -3.6614932E-1 1.7373928E+5 9.5973431E+2 -9.5762214E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie, 11vie/bla; S°: 15bla/vie, 11vie/bla; Cp: 15bla/vie, 11vie/bla; V°: 15bla/vie, 11vie/bla; + +Hydrocalumnite(Cr) +(CaCrO4)Al2O3(CaO)3:15H2O + 12.000H+ = 2.000Al+3 + 4.000Ca+2 + 1.000CrO4-2 + 21.000H2O + log_k 71.341 + delta_h -541.448 #kJ/mol #01per/pal + -analytic -4.020784E+3 -5.6965144E-1 2.3754631E+5 1.449328E+3 -1.0759208E+7 + #References = LogK/DGf: 01per/pal; DHf/DHr: 01per/pal; S°: Internal calculation; V°: Default value; + +Hydrocerussite +Pb3(CO3)2(OH)2 + 4.000H+ = 2.000HCO3- + 3.000Pb+2 + 2.000H2O + log_k 2.750 + delta_h -34.559 #kJ/mol #83san/bar + -analytic -2.1379559E+3 -3.2181267E-1 1.1810256E+5 7.7407054E+2 -6.6537723E+6 + #References = LogK/DGf: 84tay/lop; DHf/DHr: 83san/bar; S°: Internal calculation; V°: 63wyc; + +Hydromagnesite +Mg5(OH)2(CO3)4:4H2O + 6.000H+ = 4.000HCO3- + 5.000Mg+2 + 6.000H2O + log_k 31.000 + delta_h -293.700 #kJ/mol #99kon/kon + -analytic -4.0797202E+3 -6.4286834E-1 2.3339952E+5 1.479039E+3 -1.2464629E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 99kon/kon; S°: 99kon/kon; Cp: 78hel/del; V°: 78hel/del; + +Hydrophilite +CaCl2 = 1.000Ca+2 + 2.000Cl- + log_k 11.642 + delta_h -81.770 #kJ/mol #87gar/par + -analytic -1.5067232E+3 -2.4695162E-1 8.6377781E+4 5.4864355E+2 -4.9159099E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 87gar/par; S°: 87gar/par; Cp: 95rob/hem; V°: 95rob/hem; + +Hydrotalcite +Mg4Al2O7:10H2O + 14.000H+ = 2.000Al+3 + 4.000Mg+2 + 17.000H2O + log_k 73.757 + delta_h -584.223 #kJ/mol #Internal calculation + -analytic -2.490177E+3 -3.632725E-1 1.5928839E+5 8.9467068E+2 -6.7395607E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 97tay; + +Hydrotalcite(CO3) +Mg4Al2(OH)12(CO3):2H2O + 13.000H+ = 2.000Al+3 + 1.000HCO3- + 4.000Mg+2 + 14.000H2O + log_k 61.203 + delta_h -557.470 #kJ/mol #Internal calculation + -analytic -3.0209635E+3 -4.5809237E-1 1.8727771E+5 1.0863848E+3 -8.6736802E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 97tay; + +Hydroxichloride(Ca) +CaOHCl + 1.000H+ = 1.000Ca+2 + 1.000Cl- + 1.000H2O + log_k 13.195 + delta_h -82.086 #kJ/mol #Internal calculation + -analytic -9.2891866E+2 -1.5120323E-1 5.4580853E+4 3.3845178E+2 -2.9643626E+6 + #References = LogK/DGf: 97all/dol,06bod/las; DHf/DHr: Internal calculation; S°: 97all/dol,06bod/las; Cp: 97all/dol; V°: Default value; + +Hydroxichloride(Ca:13H2O) +Ca4Cl2(OH)6:13H2O + 6.000H+ = 4.000Ca+2 + 2.000Cl- + 19.000H2O + log_k 68.749 + delta_h -271.930 #kJ/mol #82wag/eva + -analytic -2.9147407E+3 -3.9689822E-1 1.672024E+5 1.0613318E+3 -7.5711313E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: Default value; + +Hydroxichloride(Ca:H2O) +CaCl(OH):H2O + 1.000H+ = 1.000Ca+2 + 1.000Cl- + 2.000H2O + log_k 11.353 + delta_h -63.609 #kJ/mol #Internal calculation + -analytic -9.453468E+2 -1.5269202E-1 5.4384447E+4 3.4484186E+2 -2.9752984E+6 + #References = LogK/DGf: 06bod/las; DHf/DHr: Internal calculation; S°: 06bod/las; Cp: 06bod/las; V°: Default value; + +Hydroxichloride(Mg:4H2O) +Mg2Cl(OH)3:4H2O + 3.000H+ = 1.000Cl- + 2.000Mg+2 + 7.000H2O + log_k 26.037 + delta_h -154.690 #kJ/mol #82wag/eva + -analytic -1.5369282E+3 -2.1415308E-1 8.9390619E+4 5.555252E+2 -4.2325222E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: Default value; + +Hydroxyapatite(Natur) +Ca5(PO4)3(OH) + 7.000H+ = 5.000Ca+2 + 3.000H2PO4- + 1.000H2O + log_k 14.336 + delta_h -178.396 #kJ/mol #Internal calculation + -analytic -3.0901586E+3 -5.1247394E-1 1.732823E+5 1.1247363E+3 -9.5106697E+6 + #References = LogK/DGf: 06bla/pia; DHf/DHr: Internal calculation; S°: 71par/wag; Cp: 60kel; V°: 95rob/hem; + +I/S(ISCz-1) +(Ca0.092K0.439)(Si3.562Al0.438)(Al1.732Fe0.04Mg0.255)O10(OH)2 + 7.752H+ + 2.248H2O = 2.170Al+3 + 0.092Ca+2 + 0.029Fe+3 + 0.439K+ + 0.255Mg+2 + 3.562H4SiO4 + 0.011Fe+2 + log_k 10.949 + delta_h -217.166 #kJ/mol #19gai/bla + -analytic -2.494898E+3 -3.5122636E-1 1.5520818E+5 8.8562811E+2 -9.0168998E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 19gai/bla; S°: 19gai/bla; Cp: 19gai/bla; V°: 14bla/gai; + +Illite(Al) +K0.85Al2.85Si3.15O10(OH)2 + 9.400H+ + 0.600H2O = 2.850Al+3 + 0.850K+ + 3.150H4SiO4 + log_k 13.037 + delta_h -259.023 #kJ/mol #15bla/vie + -analytic -2.5573928E+3 -3.6178396E-1 1.6000104E+5 9.0702444E+2 -9.1314491E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Illite(FeII) +K0.85Fe0.25Al2.35Si3.4O10(OH)2 + 8.400H+ + 1.600H2O = 2.350Al+3 + 0.250Fe+2 + 0.850K+ + 3.400H4SiO4 + log_k 9.472 + delta_h -208.568 #kJ/mol #15bla/vie + -analytic -2.4766309E+3 -3.437332E-1 1.5468507E+5 8.7765237E+2 -9.0602985E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Illite(FeIII) +K0.85Fe0.25Al2.6Si3.15O10(OH)2 + 9.400H+ + 0.600H2O = 2.600Al+3 + 0.250Fe+3 + 0.850K+ + 3.150H4SiO4 + log_k 12.382 + delta_h -254.933 #kJ/mol #15bla/vie + -analytic -2.5612909E+3 -3.617655E-1 1.5998574E+5 9.0836875E+2 -9.1347162E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Illite(IMt2) +(Na0.044K0.762)(Si3.387Al0.613)(Al1.427Fe0.376Mg0.241)O10(OH)2 + 8.452H+ + 1.548H2O = 2.040Al+3 + 0.292Fe+3 + 0.762K+ + 0.241Mg+2 + 0.044Na+ + 3.387H4SiO4 + 0.084Fe+2 + log_k 11.538 + delta_h -222.904 #kJ/mol #12gai/bla + -analytic -2.498976E+3 -3.5351343E-1 1.5505023E+5 8.8765243E+2 -8.939547E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 12gai/bla; S°: 12gai/bla; Cp: 12gai/bla; V°: 12gai/bla; + +Illite(Mg) +K0.85Mg0.25Al2.35Si3.4O10(OH)2 + 8.400H+ + 1.600H2O = 2.350Al+3 + 0.850K+ + 0.250Mg+2 + 3.400H4SiO4 + log_k 11.027 + delta_h -217.718 #kJ/mol #15bla/vie + -analytic -2.4845922E+3 -3.4448304E-1 1.5560095E+5 8.8044462E+2 -9.08168E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Ilmenite +FeTiO3 + 2.000H+ + 1.000H2O = 1.000Fe+2 + 1.000Ti(OH)4 + log_k 1.816 + delta_h -87.445 #kJ/mol #Internal calculation + -analytic -7.7719505E+2 -8.1479565E-2 4.34898E+4 2.7302259E+2 -1.612373E+6 + #References = LogK/DGf: 95rob/hem; DHf/DHr: Internal calculation; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Imogolite +Al2SiO3(OH)4 + 6.000H+ = 2.000Al+3 + 1.000H4SiO4 + 3.000H2O + log_k 13.083 + delta_h -203.551 #kJ/mol #82far/fra + -analytic -1.4344023E+3 -2.0160715E-1 8.8284887E+4 5.0966175E+2 -4.4126001E+6 + #References = LogK/DGf: 96su/har; DHf/DHr: 82far/fra; S°: Internal calculation; V°: 90rob/cam; + +Jacobsite +Mn(FeO2)2 + 8.000H+ = 2.000Fe+3 + 1.000Mn+2 + 4.000H2O + log_k 15.742 + delta_h -236.318 #kJ/mol #73bar/kna + -analytic -1.3488025E+3 -2.1350724E-1 8.1033524E+4 4.8425566E+2 -3.719726E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 73bar/kna; S°: 73bar/kna; Cp: 73bar/kna; V°: 73bar/kna; + +Jadeite +NaAl(SiO3)2 + 4.000H+ + 2.000H2O = 1.000Al+3 + 1.000Na+ + 2.000H4SiO4 + log_k 7.561 + delta_h -95.502 #kJ/mol #95rob/hem + -analytic -1.3237509E+3 -1.8118316E-1 8.2628986E+4 4.7016122E+2 -4.9060741E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 78hel/del; + +Jaffeite +Ca6(Si2O7)(OH)6 + 12.000H+ = 6.000Ca+2 + 2.000H4SiO4 + 5.000H2O + log_k 114.074 + delta_h -632.100 #kJ/mol #10abla/bou + -analytic -2.4008904E+3 -3.4132185E-1 1.6681355E+5 8.6659708E+2 -7.7429258E+6 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 95ant/bid; + +Jarosite(Ag) +AgFe3(SO4)2(OH)6 + 6.000H+ = 1.000Ag+ + 3.000Fe+3 + 2.000SO4-2 + 6.000H2O + log_k -11.577 + #References = LogK/DGf: 75kas/bor; + #References = LogK/DGf: 75kas/bor; V°: Default value; + +Jarosite(Cr) +KFe3(CrO4)2(OH)6 + 6.000H+ = 2.000CrO4-2 + 3.000Fe+3 + 1.000K+ + 6.000H2O + log_k -17.945 + delta_h -109.620 #kJ/mol #96bbar/pal + -analytic -4.4406545E+3 -6.8309073E-1 2.4349472E+5 1.6013376E+3 -1.3575565E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 96bbar/pal; S°: 96bbar/pal; V°: Default value; + +Jarosite(H) +(H3O)Fe3(SO4)2(OH)6 + 5.000H+ = 3.000Fe+3 + 2.000SO4-2 + 7.000H2O + log_k -5.139 + delta_h -196.290 #kJ/mol #04maj/ste + -analytic -4.2610817E+3 -6.8268613E-1 2.3808458E+5 1.5398661E+3 -1.3276429E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04maj/ste; S°: 04maj/ste; Cp: 04maj/ste; V°: 90rob/cam; + +Jarosite(K) +KFe3(SO4)2(OH)6 + 6.000H+ = 3.000Fe+3 + 1.000K+ + 2.000SO4-2 + 6.000H2O + log_k -10.994 + delta_h -103.200 #kJ/mol #03dro/nav + -analytic -4.1989081E+3 -6.8049573E-1 2.3005389E+5 1.5222608E+3 -1.3114957E+7 + #References = LogK/DGf: 96abar/pal; DHf/DHr: 03dro/nav; S°: Internal calculation; Cp: 03dro/nav; V°: 76men/sab; + +Jarosite(Na) +NaFe3(SO4)2(OH)6 + 6.000H+ = 3.000Fe+3 + 1.000Na+ + 2.000SO4-2 + 6.000H2O + log_k 6.738 + delta_h -247.900 #kJ/mol #93sto + -analytic -4.2650991E+3 -6.8697004E-1 2.4071922E+5 1.5431623E+3 -1.3260549E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 93sto; S°: 93sto; Cp: 93sto; V°: 08bas/pet; + +Jarosite(NH4) +NH4Fe3(SO4)2(OH)6 + 5.000H+ = 3.000Fe+3 + 1.000NH3 + 2.000SO4-2 + 6.000H2O + log_k -19.022 + #References = LogK/DGf: 75kas/bor; + #References = LogK/DGf: 75kas/bor; V°: Default value; + +Jarosite(Pb) +Pb0.5Fe3(SO4)2(OH)6 + 6.000H+ = 3.000Fe+3 + 0.500Pb+2 + 2.000SO4-2 + 6.000H2O + log_k -11.448 + #References = LogK/DGf: 75kas/bor; + #References = LogK/DGf: 75kas/bor; V°: Default value; + +Jennite +Ca9Si6H22O32 + 18.000H+ = 9.000Ca+2 + 6.000H4SiO4 + 8.000H2O + log_k 147.338 + delta_h -737.766 #kJ/mol #10abla/bou + -analytic -4.8419783E+3 -6.4881272E-1 3.1938387E+5 1.7385166E+3 -1.6916851E+7 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 92tay; + +K(element) +K + 0.250O2 + 1.000H+ = 1.000K+ + 0.500H2O + log_k 70.991 + delta_h -392.022 #kJ/mol #By convention + -analytic -1.03379E+2 -1.4987856E-2 2.6916111E+4 3.7746555E+1 -4.302278E+5 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +K2CO3 +K2CO3 + 1.000H+ = 1.000HCO3- + 2.000K+ + log_k 15.735 + delta_h -46.500 #kJ/mol #74nau/ryz + -analytic -7.255422E+2 -1.1522261E-1 4.2944247E+4 2.6626971E+2 -2.4243081E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 94pan; + +K2O +K2O + 2.000H+ = 2.000K+ + 1.000H2O + log_k 84.106 + delta_h -426.940 #kJ/mol #98cha + -analytic -1.5056958E+2 -2.16898E-2 3.1266668E+4 5.7417117E+1 -5.1573238E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 95rob/hem; + +K2SO4.FeSO4:6H2O +K2Fe(SO4)2:6H2O = 1.000Fe+2 + 2.000K+ + 2.000SO4-2 + 6.000H2O + log_k -4.604 + delta_h 152.806 #kJ/mol #Internal calculation + -analytic -3.4430373E+3 -5.1582216E-1 1.817216E+5 1.2548949E+3 -1.0882961E+7 + #References = LogK/DGf: 04chr; DHf/DHr: Internal calculation; S°: 78hel/del; V°: Default value; + +Kainite +KMgClSO4:3H2O = 1.000Cl- + 1.000K+ + 1.000Mg+2 + 1.000SO4-2 + 3.000H2O + log_k -0.187 + delta_h -12.950 #kJ/mol #82wag/eva + -analytic -2.5347833E+3 -3.8461077E-1 1.3926246E+5 9.183606E+2 -8.0220997E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: 95rob/hem; + +Kalicinite +KHCO3 = 1.000HCO3- + 1.000K+ + log_k 0.267 + delta_h 20.250 #kJ/mol #74nau/ryz + -analytic -6.4282153E+2 -1.0327296E-1 3.462817E+4 2.351581E+2 -2.1465517E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 74nau/ryz; S°: Internal calculation; Cp: 74nau/ryz; V°: 90rob/cam; + +Kalsilite(alpha) +K(AlSi)O4 + 4.000H+ = 1.000Al+3 + 1.000K+ + 1.000H4SiO4 + log_k 11.208 + delta_h -118.038 #kJ/mol #78hel/del + -analytic -9.1768479E+2 -1.3338074E-1 5.8042569E+4 3.2728043E+2 -3.1868141E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Kalsilite(beta) +K(AlSi)O4 + 4.000H+ = 1.000Al+3 + 1.000K+ + 1.000H4SiO4 + log_k 10.639 + #delta_h 0.000 #kJ/mol + -analytic -8.9890404E+2 -1.3148378E-1 5.715201E+4 3.2070339E+2 -3.2449468E+6 + #References = LogK/DGf: Internal calculation; V°: Default value; + +Kaolinite +Al2Si2O5(OH)4 + 6.000H+ = 2.000Al+3 + 2.000H4SiO4 + 1.000H2O + log_k 6.483 + delta_h -165.052 #kJ/mol #01fia/nav + -analytic -1.6614047E+3 -2.40262E-1 1.0202166E+5 5.9067962E+2 -5.7121776E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 01fia/nav; S°: 91rob/hem; Cp: 91rob/hem; V°: 95rob/hem; + +KatoiteSi1 +Ca3Al2(SiO4)1(OH)8 + 12.000H+ = 2.000Al+3 + 3.000Ca+2 + 1.000H4SiO4 + 8.000H2O + log_k 71.168 + delta_h -543.405 #kJ/mol #Internal calculation + -analytic -2.1445204E+3 -3.249761E-1 1.4263205E+5 7.7064419E+2 -6.4642286E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 10bbla/bou; + +KCl.MgCl2:6H2O +KMgCl3:6H2O = 3.000Cl- + 1.000K+ + 1.000Mg+2 + 6.000H2O + log_k 4.396 + #References = LogK/DGf: 93bal/chr; + #References = LogK/DGf: 93bal/chr; V°: 78hel/del; + +KH2PO4 +KH2PO4 = 1.000K+ + 1.000H2PO4- + log_k 0.278 + delta_h 15.960 #kJ/mol #74nau/ryz + -analytic -6.8356114E+2 -1.1018854E-1 3.6862322E+4 2.4991456E+2 -2.2527724E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; Cp: 74nau/ryz; V°: Default value; + +Kieserite +MgSO4:H2O = 1.000Mg+2 + 1.000SO4-2 + 1.000H2O + log_k -0.119 + delta_h -51.464 #kJ/mol #Internal calculation + -analytic -1.6964548E+3 -2.6749876E-1 9.5983219E+4 6.1318774E+2 -5.6120063E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 63wyc; + +Kornelite +Fe2(SO4)3:7H2O = 2.000Fe+3 + 3.000SO4-2 + 7.000H2O + log_k -7.869 + delta_h -134.630 #kJ/mol #02hem/sea + -analytic -5.2076569E+3 -7.9238988E-1 2.8984213E+5 1.8785041E+3 -1.6385922E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 90rob/cam; + +Krausite(Cr) +KFe(CrO4)2:2H2O = 2.000CrO4-2 + 1.000Fe+3 + 1.000K+ + 2.000H2O + log_k -19.388 + delta_h 27.540 #kJ/mol #98bar/pal + -analytic -3.1373224E+3 -5.184778E-1 1.7153076E+5 1.1385318E+3 -1.0669098E+7 + #References = LogK/DGf: 98bar/pal; DHf/DHr: 98bar/pal; S°: Internal calculation; Cp: 98bar/pal; V°: Default value; + +Kyanite +Al2SiO5 + 6.000H+ = 2.000Al+3 + 1.000H4SiO4 + 1.000H2O + log_k 15.936 + delta_h -240.322 #kJ/mol #Internal calculation + -analytic -1.3447799E+3 -2.0581745E-1 8.5324148E+4 4.7877192E+2 -4.3369481E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +La2O3glass +La2O3 + 6.000H+ = 2.000La+3 + 3.000H2O + log_k 78.618 + #References = LogK/DGf: 92plo/wic; + #References = LogK/DGf: 92plo/wic; V°: Default value; + +Lammuchangite +TlAl(SO4)2:12H2O = 1.000Al+3 + 2.000SO4-2 + 1.000Tl+ + 12.000H2O + log_k -16.486 + delta_h 37.510 #kJ/mol #09xio + -analytic -3.1907615E+3 -5.0111308E-1 1.7407477E+5 1.1553265E+3 -1.057366E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 09xio; S°: 09xio; Cp: 84pan/stu; V°: 84pan/stu; + +Lanarkite +Pb2SO5 + 2.000H+ = 2.000Pb+2 + 1.000SO4-2 + 1.000H2O + log_k 2.631 + delta_h -39.234 #kJ/mol #Internal calculation + -analytic -1.9815301E+3 -3.0530151E-1 1.1138299E+5 7.1720646E+2 -6.4958171E+6 + #References = LogK/DGf: 74nau/ryz; DHf/DHr: Internal calculation; S°: 74nau/ryz; V°: 74nau/ryz; + +Langite +Cu4SO4(OH)6:H2O + 6.000H+ = 4.000Cu+2 + 1.000SO4-2 + 7.000H2O + log_k 17.496 + delta_h -163.966 #kJ/mol #Internal calculation + -analytic -2.6805273E+3 -4.1268217E-1 1.5291727E+5 9.7032402E+2 -8.2516388E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: 90rob/cam; + +Lansfordite +MgCO3:5H2O + 1.000H+ = 1.000HCO3- + 1.000Mg+2 + 5.000H2O + log_k 5.293 + delta_h -11.810 #kJ/mol #99kon/kon + -analytic -1.0339782E+3 -1.3957008E-1 5.5526821E+4 3.7431693E+2 -2.8069366E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 99kon/kon; S°: 99kon/kon; V°: 63wyc; + +Larnite(alpha) +Ca2SiO4 + 4.000H+ = 2.000Ca+2 + 1.000H4SiO4 + log_k 39.044 + delta_h -238.161 #kJ/mol #95rob/hem + -analytic -8.9908942E+2 -1.301379E-1 6.3335055E+4 3.2296168E+2 -3.0793446E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 78hel/del,60kel; Cp: 78hel/del,60kel; V°: 78hel/del,60kel; + +Larnite(beta) +Ca2SiO4 + 4.000H+ = 2.000Ca+2 + 1.000H4SiO4 + log_k 39.322 + #delta_h 0.000 #kJ/mol + -analytic -9.0365527E+2 -1.3027777E-1 6.4015139E+4 3.243254E+2 -3.1477489E+6 + #References = LogK/DGf: Internal calculation; V°: Default value; + +Larnite(gamma) +Ca2SiO4 + 4.000H+ = 2.000Ca+2 + 1.000H4SiO4 + log_k 41.444 + #delta_h 0.000 #kJ/mol + -analytic -8.7896206E+2 -1.2907359E-1 6.3430487E+4 3.1585123E+2 -3.1477489E+6 + #References = LogK/DGf: Internal calculation; V°: Default value; + +Laumontite +Ca(Al2Si4)O12:4H2O + 8.000H+ = 2.000Al+3 + 1.000Ca+2 + 4.000H4SiO4 + log_k 11.695 + delta_h -204.244 #kJ/mol #96kis/nav + -analytic -2.6447429E+3 -3.6684244E-1 1.6419074E+5 9.3900001E+2 -9.6343473E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 96kis/nav; S°: 09bla; Cp: 10vie; V°: 97coo/alb; + +Laurelite +PbF2 = 2.000F- + 1.000Pb+2 + log_k -7.522 + delta_h 6.530 #kJ/mol #98cha + -analytic -1.6567757E+3 -2.6526991E-1 9.0348124E+4 6.0072066E+2 -5.4339707E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 84pan; + +Laurionite +PbClOH + 1.000H+ = 1.000Cl- + 1.000Pb+2 + 1.000H2O + log_k 0.621 + delta_h 6.285 #kJ/mol #Internal calculation + -analytic -9.4122516E+2 -1.4578714E-1 5.1245015E+4 3.4241021E+2 -3.0077762E+6 + #References = LogK/DGf: 99lot/och; DHf/DHr: Internal calculation; S°: 78ric/nri; V°: 90rob/cam; + +Laurite +RuS2 + 0.750H2O = 1.000Ru+2 + 1.500HS- + 0.250S2O3-2 + log_k -70.817 + delta_h 373.889 #kJ/mol #Internal calculation + -analytic -1.5922392E+3 -2.5764375E-1 6.7489717E+4 5.7815639E+2 -5.2209877E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Leonhardtite +MgSO4:4H2O = 1.000Mg+2 + 1.000SO4-2 + 4.000H2O + log_k -0.886 + delta_h -24.030 #kJ/mol #74nau/ryz + -analytic -1.8009396E+3 -2.6450971E-1 9.9216758E+4 6.5010323E+2 -5.5554353E+6 + #References = LogK/DGf: 80har/wea; DHf/DHr: 74nau/ryz; S°: Internal calculation; V°: 95rob/hem; + +Leonite +K2Mg(SO4)2:4H2O = 2.000K+ + 1.000Mg+2 + 2.000SO4-2 + 4.000H2O + log_k -3.976 + delta_h 15.290 #kJ/mol #74nau/ryz + -analytic -3.3213159E+3 -4.9919289E-1 1.8191661E+5 1.2025484E+3 -1.0632072E+7 + #References = LogK/DGf: 84har/mol; DHf/DHr: 74nau/ryz; S°: Internal calculation; V°: 63wyc; + +Lepidocrocite +FeOOH + 3.000H+ = 1.000Fe+3 + 2.000H2O + log_k 1.849 + delta_h -71.260 #kJ/mol #03maj/gre + -analytic -4.7832566E+2 -7.6621598E-2 2.7558432E+4 1.7164011E+2 -1.2555405E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 03maj/gre; S°: 03maj/gre; Cp: 03maj/gre; V°: 63wyc; + +Libenthenite +Cu2PO4OH + 3.000H+ = 2.000Cu+2 + 1.000H2PO4- + 1.000H2O + log_k 6.872 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: 63wyc; + +Lime +CaO + 2.000H+ = 1.000Ca+2 + 1.000H2O + log_k 32.701 + delta_h -193.910 #kJ/mol #89cox/wag + -analytic -2.8484757E+2 -4.5719864E-2 2.4808995E+4 1.0380296E+2 -7.8972712E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Linnaeite +Co3S4 + 2.000H+ + 0.750H2O = 3.000Co+2 + 3.500HS- + 0.250S2O3-2 + log_k -49.969 + delta_h 195.951 #kJ/mol #95rob/hem + -analytic -3.5226763E+3 -5.6829546E-1 1.8101478E+5 1.2781825E+3 -1.1357129E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 87pan/mah; V°: 95rob/hem; + +Litharge +PbO + 2.000H+ = 1.000Pb+2 + 1.000H2O + log_k 12.632 + delta_h -65.501 #kJ/mol #98cha + -analytic -3.7745355E+2 -6.0261596E-2 2.3503756E+4 1.3816402E+2 -1.1251442E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 97asho/sas; + +Lizardite +Mg3Si2O5(OH)4 + 6.000H+ = 3.000Mg+2 + 2.000H4SiO4 + 1.000H2O + log_k 33.093 + delta_h -242.552 #kJ/mol #04eva + -analytic -1.8045338E+3 -2.475614E-1 1.1546724E+5 6.4405193E+2 -6.1786442E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 04eva; S°: 04eva; Cp: 95rob/hem; V°: 95rob/hem; + +Loellingite +FeAs2 + 2.000H+ + 2.000H2O = 2.000AsH3 + 1.000Fe+2 + 1.000O2 + log_k -119.078 + delta_h 691.640 #kJ/mol #Internal calculation + -analytic 1.8913297E+2 2.9442437E-2 -5.0784902E+4 -6.5254355E+1 1.3166945E+6 + #References = LogK/DGf: 08per/pok; DHf/DHr: Internal calculation; S°: 08per/pok; Cp: 08per/pok; V°: 08per/pok; + +Mackinawite +FeS + 1.000H+ = 1.000Fe+2 + 1.000HS- + log_k -3.540 + delta_h -10.805 #kJ/mol #Internal calculation + -analytic -9.7649376E+2 -1.5351306E-1 5.3325155E+4 3.5339847E+2 -3.0749343E+6 + #References = LogK/DGf: 08bla; DHf/DHr: Internal calculation; S°: 08bla; V°: 63wyc; + +Maghemite(disordered) +Fe2O3 + 6.000H+ = 2.000Fe+3 + 3.000H2O + log_k 2.840 + delta_h -147.390 #kJ/mol #03maj/gre + -analytic -9.4710744E+2 -1.5337346E-1 5.4980194E+4 3.3936381E+2 -2.5301239E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 03maj/gre; S°: 03maj/gre; Cp: 03maj/gre; V°: 63wyc; + +Magnesiochromite +MgCr2O4 + 8.000H+ = 2.000Cr+3 + 1.000Mg+2 + 4.000H2O + log_k 22.180 + delta_h -307.720 #kJ/mol #95rob/hem + -analytic -1.3851604E+3 -2.1817938E-1 8.6553199E+4 4.9517316E+2 -3.8387458E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Magnesioferrite +MgFe2O4 + 8.000H+ = 2.000Fe+3 + 1.000Mg+2 + 4.000H2O + log_k 19.257 + delta_h -270.279 #kJ/mol #73bar/kna + -analytic -1.3893653E+3 -2.1583905E-1 8.541145E+4 4.9718785E+2 -3.8896199E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 73bar/kna; S°: 73bar/kna; Cp: 73bar/kna; V°: 73bar/kna; + +Magnesite(Natur) +MgCO3 + 1.000H+ = 1.000HCO3- + 1.000Mg+2 + log_k 1.415 + delta_h -38.990 #kJ/mol #99kon/kon + -analytic -9.327102E+2 -1.4911589E-1 5.208943E+4 3.380952E+2 -2.9085567E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 99kon/kon; S°: 99kon/kon; Cp: 95rob/hem; V°: 78hel/del; + +Magnesite(Synth) +MgCO3 + 1.000H+ = 1.000HCO3- + 1.000Mg+2 + log_k 2.227 + delta_h -43.630 #kJ/mol #95rob/hem + -analytic -9.3271072E+2 -1.4911589E-1 5.2331793E+4 3.380952E+2 -2.9085567E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 78hel/del; + +Magnetite +Fe3O4 + 8.000H+ = 2.000Fe+3 + 1.000Fe+2 + 4.000H2O + log_k 10.362 + delta_h -215.594 #kJ/mol #90hem + -analytic -1.3520774E+3 -2.1498134E-1 8.0017747E+4 4.8502632E+2 -3.7344997E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 90hem; S°: 90hem; Cp: 90hem; V°: 78hel/del; + +Magnetite(am) +Fe3O4 + 8.000H+ = 2.000Fe+3 + 1.000Fe+2 + 4.000H2O + log_k 14.594 + delta_h -239.752 #kJ/mol #Internal calculation + -analytic -1.3520774E+3 -2.1498134E-1 8.127961E+4 4.8502632E+2 -3.7344997E+6 + #References = LogK/DGf: 98bre/lin; DHf/DHr: Internal calculation; S°: 90hem; Cp: 90hem; V°: 78hel/del; + +Malachite +Cu2(OH)2(CO3) + 3.000H+ = 1.000HCO3- + 2.000Cu+2 + 2.000H2O + log_k 5.172 + delta_h -65.926 #kJ/mol #Internal calculation + -analytic -1.2854962E+3 -2.0294982E-1 7.1071353E+4 4.6679919E+2 -3.7567222E+6 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 00pui; Cp: 00pui; V°: 78hel/del; + +Manganosite +MnO + 2.000H+ = 1.000Mn+2 + 1.000H2O + log_k 18.357 + delta_h -121.934 #kJ/mol #Internal calculation + -analytic -3.2766336E+2 -5.056928E-2 2.3347901E+4 1.1844095E+2 -9.1431959E+5 + #References = LogK/DGf: 78hel/del,82wag/eva; DHf/DHr: Internal calculation; S°: 78hel/del,82wag/eva; Cp: 78hel/del,82wag/eva; V°: 78hel/del,82wag/eva; + +Mansfieldite +AlAsO4:2H2O + 2.000H+ = 1.000Al+3 + 1.000H2AsO4- + 2.000H2O + log_k -2.738 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Marcassite +FeS2 + 0.750H2O = 1.000Fe+2 + 1.500HS- + 0.250S2O3-2 + log_k -22.862 + delta_h 103.451 #kJ/mol #76gro/wes + -analytic -1.5907157E+3 -2.5758554E-1 8.1459617E+4 5.7789197E+2 -5.2020274E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 76gro/wes; S°: 76gro/wes; Cp: 95rob/hem; V°: 95rob/hem; + +Margarite +CaAl2(Al2Si2)O10(OH)2 + 14.000H+ = 4.000Al+3 + 1.000Ca+2 + 2.000H4SiO4 + 4.000H2O + log_k 37.000 + delta_h -513.642 #kJ/mol #95rob/hem + -analytic -2.9900115E+3 -4.5742401E-1 1.8786785E+5 1.0668773E+3 -9.4793863E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Massicot +PbO + 2.000H+ = 1.000Pb+2 + 1.000H2O + log_k 12.744 + delta_h -66.848 #kJ/mol #98cha + -analytic -3.6351679E+2 -5.7235197E-2 2.2991772E+4 1.327999E+2 -1.1017698E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 97asho/sas; + +Melanothallite +CuCl2 = 1.000Cu+2 + 2.000Cl- + log_k 3.730 + delta_h -48.709 #kJ/mol #Internal calculation + -analytic -1.5642954E+3 -2.5355582E-1 8.7639599E+4 5.6848225E+2 -5.0663809E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 98cha; Cp: 98cha; V°: 84pan/stu; + +Melanterite +FeSO4:7H2O = 1.000Fe+2 + 1.000SO4-2 + 7.000H2O + log_k -2.312 + delta_h 12.450 #kJ/mol #95par/kho + -analytic -1.8027011E+3 -2.5441513E-1 9.6927317E+4 6.5116352E+2 -5.3437468E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95par/kho; S°: 95par/kho; V°: 95rob/hem; + +Mercallite +KHSO4 = 1.000K+ + 1.000SO4-2 + 1.000H+ + log_k -1.400 + delta_h -0.590 #kJ/mol #74nau/ryz + -analytic -1.38445E+3 -2.2459036E-1 7.7601709E+4 5.0277305E+2 -4.8309052E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 74nau/ryz; S°: Internal calculation; Cp: 74nau/ryz; V°: 63wyc; + +Merlinoite(K) +K1.04Al1.04Si1.96O6:1.69H2O + 4.160H+ + 0.150H2O = 1.040Al+3 + 1.040K+ + 1.960H4SiO4 + log_k 9.484 + delta_h -101.054 #kJ/mol #09bla + -analytic -1.2577118E+3 -1.6847568E-1 7.978458E+4 4.4582039E+2 -4.74026E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 09bla; S°: 09bla; Cp: 09bla; V°: 97coo/alb; + +Merlinoite(Na) +Na1.04Al1.04Si1.96O6:2.27H2O + 4.160H+ = 1.040Al+3 + 1.040Na+ + 1.960H4SiO4 + 0.430H2O + log_k 10.301 + delta_h -110.734 #kJ/mol #09bla + -analytic -1.3169697E+3 -1.7554408E-1 8.3524532E+4 4.6666888E+2 -4.9135999E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 09bla; S°: 09bla; Cp: 09bla; V°: 97coo/alb; + +Merwinite +Ca3Mg(SiO4)2 + 8.000H+ = 3.000Ca+2 + 1.000Mg+2 + 2.000H4SiO4 + log_k 69.285 + delta_h -449.547 #kJ/mol #Internal calculation + -analytic -1.8969057E+3 -2.7166913E-1 1.3072527E+5 6.7957207E+2 -6.4734374E+6 + #References = LogK/DGf: 78hel/del,92ajoh; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Metacinnabar +HgS + 0.375H2O = 0.500Hg2+2 + 0.750HS- + 0.125S2O3-2 + log_k -26.850 + delta_h 146.269 #kJ/mol #Internal calculation + -analytic -7.4104658E+2 -1.1971387E-1 3.278079E+4 2.6955896E+2 -2.405793E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Mg(element) +Mg + 0.500O2 + 2.000H+ = 1.000Mg+2 + 1.000H2O + log_k 122.773 + delta_h -746.763 #kJ/mol #89cox/wag + -analytic -4.3311436E+2 -6.6018737E-2 6.2651382E+4 1.5416155E+2 -1.4245392E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Mg3(PO4)2:22H2O +Mg3(PO4)2:22H2O + 4.000H+ = 3.000Mg+2 + 2.000H2PO4- + 22.000H2O + log_k 16.022 + #References = LogK/DGf: 63tay/fra; + #References = LogK/DGf: 63tay/fra; V°: 63wyc; + +MgCl2.FeCl2:8H2O +MgFeCl4:8H2O = 4.000Cl- + 1.000Fe+2 + 1.000Mg+2 + 8.000H2O + log_k 8.598 + #References = LogK/DGf: 04chr; + #References = LogK/DGf: 04chr; V°: Default value; + +MgHPO4 +MgHPO4 + 1.000H+ = 1.000Mg+2 + 1.000H2PO4- + log_k -5.815 + #References = LogK/DGf: 70web/rac; + #References = LogK/DGf: 70web/rac; V°: Default value; + +MgSO4 +MgSO4 = 1.000Mg+2 + 1.000SO4-2 + log_k 9.104 + delta_h -114.550 #kJ/mol #98cha + -analytic -1.6958699E+3 -2.6892242E-1 9.9244946E+4 6.1254845E+2 -5.6382331E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 94pan; + +Microcline +K(AlSi3)O8 + 4.000H+ + 4.000H2O = 1.000Al+3 + 1.000K+ + 3.000H4SiO4 + log_k 0.015 + delta_h -49.203 #kJ/mol #95rob/hem + -analytic -1.6018728E+3 -2.1339241E-1 9.9207574E+4 5.6723025E+2 -6.2943433E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Mimetite +Pb5(AsO4)3Cl + 6.000H+ = 3.000H2AsO4- + 1.000Cl- + 5.000Pb+2 + log_k -19.800 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Minium +Pb3O4 + 6.000H+ = 3.000Pb+2 + 0.500O2 + 3.000H2O + log_k 30.534 + delta_h -142.109 #kJ/mol #98cha + -analytic -8.015252E+2 -1.2285091E-1 5.0264712E+4 2.9359866E+2 -2.3461313E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 82pan; + +Minnesotaite +Fe3Si4O10(OH)2 + 6.000H+ + 4.000H2O = 3.000Fe+2 + 4.000H4SiO4 + log_k 14.940 + delta_h -139.134 #kJ/mol #83miy/kle + -analytic -2.3397027E+3 -3.1209647E-1 1.4691034E+5 8.3066215E+2 -8.9306193E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 83miy/kle; S°: 83miy/kle; Cp: 83miy/kle; V°: 83miy/kle; + +Mirabilite +Na2SO4:10H2O = 2.000Na+ + 1.000SO4-2 + 10.000H2O + log_k -1.220 + delta_h 79.471 #kJ/mol #Internal calculation + -analytic -1.5883646E+3 -2.3177636E-1 8.4305192E+4 5.7822353E+2 -5.0925784E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: Internal calculation; S°: 95rob/hem; Cp: 74nau/ryz; V°: 63wyc; + +Mn3(PO4)2 +Mn3(PO4)2 + 4.000H+ = 3.000Mn+2 + 2.000H2PO4- + log_k 0.817 + #References = LogK/DGf: 76plu/jon; + #References = LogK/DGf: 76plu/jon; V°: Default value; + +MnHPO4 +MnHPO4 + 1.000H+ = 1.000Mn+2 + 1.000H2PO4- + log_k -4.119 + #References = LogK/DGf: 69wag/eva; + #References = LogK/DGf: 69wag/eva; V°: Default value; + +Monetite +CaHPO4 + 1.000H+ = 1.000Ca+2 + 1.000H2PO4- + log_k 0.300 + delta_h -24.098 #kJ/mol #Internal calculation + -analytic -8.7069488E+2 -1.4527553E-1 4.7592522E+4 3.1728589E+2 -2.7041882E+6 + #References = LogK/DGf: 84nan; DHf/DHr: Internal calculation; S°: 84nan; Cp: 70gre/mor, after 64a,bega/wak; V°: 84nri; + +Monocarboaluminate +Ca4Al2CO9:10.68H2O + 13.000H+ = 2.000Al+3 + 1.000HCO3- + 4.000Ca+2 + 16.680H2O + log_k 80.567 + delta_h -530.628 #kJ/mol #61ber/new + -analytic -2.7332194E+3 -4.22965E-1 1.7042075E+5 9.9220207E+2 -7.7194996E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: 61ber/new; S°: Internal calculation; Cp: 10bbla/bou; V°: 97tay; + +Monohydrocalcite +CaCO3:H2O + 1.000H+ = 1.000HCO3- + 1.000Ca+2 + 1.000H2O + log_k 2.728 + delta_h -20.470 #kJ/mol #73hul/tur + -analytic -9.0250204E+2 -1.374825E-1 4.9363013E+4 3.2772564E+2 -2.6916597E+6 + #References = LogK/DGf: 73hul/tur; DHf/DHr: 73hul/tur; S°: Internal calculation; V°: 95rob/hem; + +Monosulfate(Fe) +Ca4Fe2SO10:12H2O + 12.000H+ = 4.000Ca+2 + 2.000Fe+3 + 1.000SO4-2 + 18.000H2O + log_k 66.068 + delta_h -477.608 #kJ/mol #Internal calculation + -analytic -3.4469231E+3 -5.3737284E-1 2.0816052E+5 1.2491877E+3 -1.031149E+7 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 97tay; + +Monosulfoaluminate +Ca4Al2SO10:12H2O + 12.000H+ = 2.000Al+3 + 4.000Ca+2 + 1.000SO4-2 + 18.000H2O + log_k 73.088 + delta_h -539.403 #kJ/mol #10bbla/bou + -analytic -3.5426334E+3 -5.7054376E-1 2.1351144E+5 1.2875254E+3 -1.0328468E+7 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: 10bbla/bou; S°: Internal calculation; Cp: 79ede/sat; V°: 97tay; + +Monteponite +CdO + 2.000H+ = 1.000Cd+2 + 1.000H2O + log_k 15.105 + delta_h -103.400 #kJ/mol #89cox/wag + -analytic -3.1106128E+2 -4.7317585E-2 2.1589627E+4 1.1222264E+2 -8.7346579E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 77bar/kna; V°: 95rob/hem; + +Monticellite +CaMgSiO4 + 4.000H+ = 1.000Ca+2 + 1.000Mg+2 + 1.000H4SiO4 + log_k 30.091 + delta_h -206.036 #kJ/mol #Internal calculation + -analytic -9.9945187E+2 -1.4199681E-1 6.7213519E+4 3.5752371E+2 -3.3979475E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Montmorillonite(HcCa) +Ca0.3Mg0.6Al1.4Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.400Al+3 + 0.300Ca+2 + 0.600Mg+2 + 4.000H4SiO4 + log_k 6.903 + delta_h -154.564 #kJ/mol #15bla/vie + -analytic -2.3616529E+3 -3.1379357E-1 1.4899818E+5 8.3431323E+2 -9.0744862E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Montmorillonite(HcK) +K0.6Mg0.6Al1.4Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.400Al+3 + 0.600K+ + 0.600Mg+2 + 4.000H4SiO4 + log_k 4.449 + delta_h -119.628 #kJ/mol #15bla/vie + -analytic -2.3324885E+3 -3.0832834E-1 1.4605682E+5 8.2462838E+2 -9.022722E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Montmorillonite(HcMg) +Mg0.3Mg0.6Al1.4Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.400Al+3 + 0.900Mg+2 + 4.000H4SiO4 + log_k 5.996 + delta_h -156.964 #kJ/mol #15bla/vie + -analytic -2.3909331E+3 -3.1726069E-1 1.5070041E+5 8.4429278E+2 -9.163021E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Montmorillonite(HcNa) +Na0.6Mg0.6Al1.4Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.400Al+3 + 0.600Mg+2 + 0.600Na+ + 4.000H4SiO4 + log_k 5.472 + delta_h -135.658 #kJ/mol #15bla/vie + -analytic -2.3671642E+3 -3.1193536E-1 1.486659E+5 8.3634354E+2 -9.1085654E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Montmorillonite(MgCa) +Ca0.17Mg0.34Al1.66Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.660Al+3 + 0.170Ca+2 + 0.340Mg+2 + 4.000H4SiO4 + log_k 4.222 + delta_h -146.668 #kJ/mol #15bla/vie + -analytic -2.3648299E+3 -3.1580182E-1 1.4861699E+5 8.3532612E+2 -9.0862785E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Montmorillonite(MgK) +K0.34Mg0.34Al1.66Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.660Al+3 + 0.340K+ + 0.340Mg+2 + 4.000H4SiO4 + log_k 2.830 + delta_h -126.865 #kJ/mol #15bla/vie + -analytic -2.3483045E+3 -3.1270489E-1 1.4694997E+5 8.2983827E+2 -9.056946E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Montmorillonite(MgMg) +Mg0.17Mg0.34Al1.66Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.660Al+3 + 0.510Mg+2 + 4.000H4SiO4 + log_k 3.708 + delta_h -148.028 #kJ/mol #15bla/vie + -analytic -2.3814282E+3 -3.1776702E-1 1.4958186E+5 8.4098328E+2 -9.1364559E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Montmorillonite(MgNa) +Na0.34Mg0.34Al1.66Si4O10(OH)2 + 6.000H+ + 4.000H2O = 1.660Al+3 + 0.340Mg+2 + 0.340Na+ + 4.000H4SiO4 + log_k 3.411 + delta_h -135.953 #kJ/mol #15bla/vie + -analytic -2.3679565E+3 -3.1474933E-1 1.4842879E+5 8.3647775E+2 -9.1055977E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Moorhouseite +CoSO4:6H2O = 1.000Co+2 + 1.000SO4-2 + 6.000H2O + log_k -2.192 + delta_h 1.570 #kJ/mol #74nau/ryz + -analytic -1.7907128E+3 -2.5657242E-1 9.6944118E+4 6.4674796E+2 -5.3753538E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 74nau/ryz; V°: 94pan; + +MordeniteB(Ca) +Ca0.515Al1.03Si4.97O12:3.1H2O + 4.120H+ + 4.780H2O = 1.030Al+3 + 0.515Ca+2 + 4.970H4SiO4 + log_k -2.898 + delta_h -56.278 #kJ/mol #09bla + -analytic -2.3577543E+3 -2.9682032E-1 1.4847577E+5 8.2993876E+2 -9.6241393E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 09bla; S°: 09bla; Cp: 10vie; V°: 95rob/hem; + +MordeniteJ +Ca0.289Na0.362Al0.94Si5.06O12:3.468H2O + 3.760H+ + 4.772H2O = 0.940Al+3 + 0.289Ca+2 + 0.362Na+ + 5.060H4SiO4 + log_k -4.160 + delta_h -29.442 #kJ/mol #92joh/tas + -analytic -2.3112502E+3 -2.9430315E-1 1.4403365E+5 8.1541676E+2 -9.418252E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 92joh/tas; S°: 92joh/tas; Cp: 92joh/tas; V°: 92joh/tas; + +MSH06 +Mg0.82SiO2.385(OH)0.87 + 1.640H+ + 0.745H2O = 0.820Mg+2 + 1.000H4SiO4 + log_k 9.119 + delta_h -68.719 #kJ/mol #Internal calculation + -analytic -6.5663083E+2 -8.4167939E-2 4.2529241E+4 2.3260872E+2 -2.4333819E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +MSH12 +Mg1.07SiO2.075(OH)1.99 + 2.140H+ = 1.070Mg+2 + 1.000H4SiO4 + 0.065H2O + log_k 12.730 + delta_h -81.218 #kJ/mol #Internal calculation + -analytic -7.6313186E+2 -9.8017026E-2 4.8779471E+4 2.7151823E+2 -2.7001912E+6 + #References = LogK/DGf: 18roo/vie; DHf/DHr: Internal calculation; S°: 18roo/vie; Cp: 18roo/vie; V°: 18roo/vie; + +Mullite +Al6Si2O13 + 18.000H+ = 6.000Al+3 + 2.000H4SiO4 + 5.000H2O + log_k 50.510 + delta_h -758.072 #kJ/mol #95rob/hem + -analytic -3.6870561E+3 -5.7421808E-1 2.3549563E+5 1.3126483E+3 -1.1480522E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Muscovite(disordered) +KAl2(AlSi3)O10(OH)2 + 10.000H+ = 3.000Al+3 + 1.000K+ + 3.000H4SiO4 + log_k 14.016 + delta_h -269.123 #kJ/mol #95has/cyg + -analytic -2.5862792E+3 -3.7607072E-1 1.5986956E+5 9.2024545E+2 -8.9668534E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95has/cyg; S°: 76rob/hem; Cp: 76rob/hem; V°: 95rob/hem; + +Muscovite(ordered) +KAl2(AlSi3)O10(OH)2 + 10.000H+ = 3.000Al+3 + 1.000K+ + 3.000H4SiO4 + log_k 11.353 + delta_h -253.923 #kJ/mol #06bla/pia + -analytic -2.5862792E+3 -3.7607072E-1 1.5907562E+5 9.2024545E+2 -8.9668534E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 06bla/pia; S°: 76rob/hem; Cp: 76rob/hem; V°: 95rob/hem; + +Na(element) +Na + 0.250O2 + 1.000H+ = 1.000Na+ + 0.500H2O + log_k 67.390 + delta_h -380.222 #kJ/mol #By convention + -analytic -1.7220031E+2 -2.3093547E-2 2.9895625E+4 6.1852278E+1 -6.0843298E+5 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Na2CO3 +Na2CO3 + 1.000H+ = 1.000HCO3- + 2.000Na+ + log_k 11.449 + delta_h -41.410 #kJ/mol #95rob/hem + -analytic -8.4894024E+2 -1.2888909E-1 4.9144859E+4 3.0909685E+2 -2.7428181E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 98cha; V°: 95rob/hem; + +Na2CO3:7H2O +Na2CO3:7H2O + 1.000H+ = 1.000HCO3- + 2.000Na+ + 7.000H2O + log_k 9.874 + delta_h 27.981 #kJ/mol #Internal calculation + -analytic -1.0930495E+3 -1.3426028E-1 5.7027772E+4 3.9744299E+2 -2.8237438E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value; + +Na2HPO4 +Na2HPO4 + 1.000H+ = 2.000Na+ + 1.000H2PO4- + log_k 9.240 + delta_h -35.180 #kJ/mol #82wag/eva + -analytic -8.4128991E+2 -1.2884794E-1 4.834671E+4 3.0612661E+2 -2.7290563E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 67and/cou; Cp: 67and/cou; V°: 84nri; + +Na2O +Na2O + 2.000H+ = 2.000Na+ + 1.000H2O + log_k 67.458 + delta_h -351.710 #kJ/mol #95rob/hem + -analytic -2.7083762E+2 -3.4494312E-2 3.3535999E+4 9.9078094E+1 -8.0561224E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Na2SO4.FeSO4:4H2O +Na2Fe(SO4)2:4H2O = 1.000Fe+2 + 2.000Na+ + 2.000SO4-2 + 4.000H2O + log_k -3.206 + #References = LogK/DGf: 04chr; + #References = LogK/DGf: 04chr; V°: Default value; + +Na3PO4 +Na3PO4 + 2.000H+ = 3.000Na+ + 1.000H2PO4- + log_k 23.521 + delta_h -106.220 #kJ/mol #74nau/ryz + -analytic -1.0219976E+3 -1.5431636E-1 6.2024517E+4 3.7196804E+2 -3.2813724E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 67and/cou; Cp: 67and/cou; V°: Default value; + +NaFeS2 +NaFeS2 + 0.875H+ + 0.500H2O = 1.000Fe+2 + 1.000Na+ + 1.875HS- + 0.125SO4-2 + log_k -1.228 + delta_h -13.555 #kJ/mol #14las/pia + -analytic -1.8421177E+3 -2.9269387E-1 1.0159357E+5 6.688121E+2 -6.0022879E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 14las/pia; S°: 14las/pia; Cp: 14las/pia; V°: Default value; + +NaH2PO4 +NaH2PO4 = 1.000Na+ + 1.000H2PO4- + log_k 2.301 + delta_h -6.140 #kJ/mol #82wag/eva + -analytic -7.3924322E+2 -1.1613394E-1 4.0935497E+4 2.6908466E+2 -2.3967148E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 67and/cou; Cp: 67and/cou; V°: Default value; + +Nahcolite +NaHCO3 = 1.000HCO3- + 1.000Na+ + log_k -0.413 + delta_h 18.730 #kJ/mol #82van + -analytic -7.1133666E+2 -1.1020588E-1 3.828212E+4 2.5918687E+2 -2.3075259E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 82van; S°: Internal calculation; Cp: 74nau/ryz; V°: 95rob/hem; + +Nantokite +CuCl = 1.000Cl- + 1.000Cu+ + log_k -6.800 + delta_h 41.847 #kJ/mol #Internal calculation + -analytic -7.2286429E+2 -1.1683546E-1 3.6968085E+4 2.637667E+2 -2.290454E+6 + #References = LogK/DGf: 00pui; DHf/DHr: Internal calculation; S°: 84pan/stu; Cp: 84pan/stu; V°: 84pan/stu; + +Natrolite +Na2(Al2Si3)O10:2H2O + 8.000H+ = 2.000Al+3 + 2.000Na+ + 3.000H4SiO4 + log_k 19.326 + delta_h -215.463 #kJ/mol #83joh/flo + -analytic -2.303612E+3 -3.1993458E-1 1.4352482E+5 8.1980235E+2 -8.1431211E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 83joh/flo; S°: 83joh/flo; Cp: 83joh/flo; V°: 95rob/hem; + +Natron +Na2CO3:10H2O + 1.000H+ = 1.000HCO3- + 2.000Na+ + 10.000H2O + log_k 9.507 + delta_h 50.170 #kJ/mol #Internal calculation + -analytic -9.7679183E+2 -1.3449576E-1 5.0830177E+4 3.5873581E+2 -2.8227861E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 74nau/ryz; V°: Default value; + +Nepheline +Na(AlSi)O4 + 4.000H+ = 1.000Al+3 + 1.000Na+ + 1.000H4SiO4 + log_k 14.077 + delta_h -144.506 #kJ/mol #Internal calculation + -analytic -9.7409139E+2 -1.3955693E-1 6.2423687E+4 3.467383E+2 -3.3400695E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Nesquehonite(alpha) +MgCO3:3H2O + 1.000H+ = 1.000HCO3- + 1.000Mg+2 + 3.000H2O + log_k 5.234 + delta_h -37.120 #kJ/mol #73rob/hem + -analytic -3.106996E+3 -5.6863644E-1 1.5082727E+5 1.1555717E+3 -7.4221439E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 73rob/hem; S°: 72rob/hem; Cp: 78hel/del; V°: 78hel/del; + +Nesquehonite(beta) +MgCO3:3H2O + 1.000H+ = 1.000HCO3- + 1.000Mg+2 + 3.000H2O + log_k 5.238 + #delta_h 0.000 #kJ/mol + -analytic -9.6246266E+2 -1.5254091E-1 5.3323715E+4 3.504019E+2 -2.9080803E+6 + #References = LogK/DGf: Internal calculation; V°: Default value; + +Newberyite +MgHPO4:3H2O + 1.000H+ = 1.000Mg+2 + 1.000H2PO4- + 3.000H2O + log_k 1.413 + #References = LogK/DGf: 01wen/mus; + #References = LogK/DGf: 01wen/mus; V°: 84nri; + +Ni(alpha) +Ni + 0.500O2 + 2.000H+ = 1.000Ni+2 + 1.000H2O + log_k 50.944 + delta_h -339.263 #kJ/mol #By convention + -analytic -4.174024E+2 -6.5506473E-2 4.0498606E+4 1.486164E+2 -1.395407E+6 + #References = LogK/DGf: Internal calculation; S°: 78hel/del; Cp: 98cha; V°: 78hel/del; + +Ni(OH)2 +Ni(OH)2 + 2.000H+ = 1.000Ni+2 + 2.000H2O + log_k 11.672 + delta_h -82.100 #kJ/mol #10pal/gam + -analytic -3.2916428E+2 -5.110766E-2 2.1713318E+4 1.189204E+2 -9.7903196E+5 + #References = LogK/DGf: 10pal/gam; DHf/DHr: 10pal/gam; S°: Internal calculation; Cp: 10pal/gam; V°: 04roi; + +Ni11As8 +Ni11As8 + 22.000H+ + 1.000H2O = 11.000Ni+2 + 8.000AsH3 + 0.500O2 + log_k -220.274 + delta_h 913.615 #kJ/mol #05gam/bug + -analytic -2.4033234E+3 -3.7939392E-1 6.5947045E+4 8.6274011E+2 -5.3172488E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: Default value; + +Ni2SiO4 +Ni2SiO4 + 4.000H+ = 2.000Ni+2 + 1.000H4SiO4 + log_k 19.544 + delta_h -181.861 #kJ/mol #05gam/bug + -analytic -1.0540534E+3 -1.5033032E-1 6.8937158E+4 3.7498951E+2 -3.6166446E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +Ni3(AsO3)2 +Ni3(AsO3)2 + 4.000H+ = 2.000H2AsO3- + 3.000Ni+2 + log_k 9.884 + #References = LogK/DGf: 05gam/bug; + #References = LogK/DGf: 05gam/bug; V°: Default value; + +Ni3(AsO4)2:8H2O +Ni3(AsO4)2:8H2O + 4.000H+ = 2.000H2AsO4- + 3.000Ni+2 + 8.000H2O + log_k 8.479 + delta_h -105.439 #kJ/mol #05gam/bug + -analytic -2.4131791E+3 -3.4422466E-1 1.3257814E+5 8.7084587E+2 -6.6876022E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; V°: Default value; + +Ni3S2 +Ni3S2 + 0.500O2 + 4.000H+ = 3.000Ni+2 + 2.000HS- + 1.000H2O + log_k 25.556 + delta_h -273.663 #kJ/mol #05gam/bug + -analytic -2.3714699E+3 -3.7830592E-1 1.4299917E+5 8.5539557E+2 -7.6825603E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +Ni5As2 +Ni5As2 + 1.000O2 + 10.000H+ = 5.000Ni+2 + 2.000AsH3 + 2.000H2O + log_k 49.272 + delta_h -476.089 #kJ/mol #05gam/bug + -analytic -1.5917824E+3 -2.5006838E-1 1.0794148E+5 5.6849757E+2 -4.7233651E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: Default value; + +Ni9S8 +Ni9S8 + 0.94444O2 + 10.000H+ = 9.000Ni+2 + 7.55556HS- + 0.22222S2O3-2 + 1.22222H2O + log_k -1.647 + delta_h -381.495 #kJ/mol #05gam/bug + -analytic -8.4080802E+3 -1.3465873E+0 4.7613878E+5 3.0378034E+3 -2.7192974E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: Default value; + +NiAs +NiAs + 2.000H+ + 0.500H2O = 1.000Ni+2 + 1.000AsH3 + 0.250O2 + log_k -42.629 + delta_h 219.371 #kJ/mol #05gam/bug + -analytic -1.3859649E+2 -2.1691118E-2 -5.9999667E+3 5.0134625E+1 -1.3298174E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +NiCl2 +NiCl2 = 2.000Cl- + 1.000Ni+2 + log_k 8.596 + delta_h -88.760 #kJ/mol #05gam/bug + -analytic -1.5673181E+3 -2.5504198E-1 9.0038499E+4 5.6886271E+2 -5.1246883E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +NiCl2:2H2O +NiCl2:2H2O = 2.000Cl- + 1.000Ni+2 + 2.000H2O + log_k 4.857 + delta_h -51.950 #kJ/mol #05gam/bug + -analytic -1.5891861E+3 -2.5905294E-1 8.9486365E+4 5.7780587E+2 -5.20936E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: Default value; + +NiCl2:4H2O +NiCl2:4H2O = 2.000Cl- + 1.000Ni+2 + 4.000H2O + log_k 3.757 + delta_h -22.930 #kJ/mol #05gam/bug + -analytic -1.7188548E+3 -2.5920992E-1 9.3906938E+4 6.2378883E+2 -5.2087215E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; V°: Default value; + +NiCl2:6H2O +NiCl2:6H2O = 2.000Cl- + 1.000Ni+2 + 6.000H2O + log_k 2.981 + delta_h -3.940 #kJ/mol #05gam/bug + -analytic -1.769494E+3 -2.5936691E-1 9.5269537E+4 6.4210932E+2 -5.2080831E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; V°: Default value; + +NiCO3 +NiCO3 + 1.000H+ = 1.000HCO3- + 1.000Ni+2 + log_k -0.736 + delta_h -36.110 #kJ/mol #05gam/bug + -analytic -9.0949728E+2 -1.4698499E-1 5.0789653E+4 3.2922115E+2 -2.8801945E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +NiF2 +NiF2 = 2.000F- + 1.000Ni+2 + log_k -0.251 + delta_h -72.900 #kJ/mol #05gam/bug + -analytic -1.6994596E+3 -2.7222932E-1 9.5943104E+4 6.1436514E+2 -5.4783063E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +NiFe2O4 +NiFe2O4 + 8.000H+ = 2.000Fe+3 + 1.000Ni+2 + 4.000H2O + log_k 10.780 + delta_h -230.320 #kJ/mol #95rob/hem + -analytic -1.3772254E+3 -2.176043E-1 8.2334916E+4 4.9303863E+2 -3.8455402E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 04roi; + +NiS2 +NiS2 + 0.750H2O = 1.000Ni+2 + 1.500HS- + 0.250S2O3-2 + log_k -25.241 + delta_h 95.351 #kJ/mol #05gam/bug + -analytic -1.6103276E+3 -2.6122591E-1 8.3081707E+4 5.8362549E+2 -5.3184534E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: Default value; + +NiSO4 +NiSO4 = 1.000Ni+2 + 1.000SO4-2 + log_k 4.675 + delta_h -95.560 #kJ/mol #05gam/bug + -analytic -1.665992E+3 -2.6825807E-1 9.6194818E+4 6.0221013E+2 -5.5220764E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +NiSO4:6H2O +NiSO4:6H2O = 1.000Ni+2 + 1.000SO4-2 + 6.000H2O + log_k -2.316 + #delta_h 0.000 #kJ/mol #05gam/bug + -analytic -1.6823835E+3 -2.5774702E-1 9.2401248E+4 6.0942968E+2 -5.4219841E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +NiSO4:7H2O +NiSO4:7H2O = 1.000Ni+2 + 1.000SO4-2 + 7.000H2O + log_k -2.331 + delta_h 7.680 #kJ/mol #05gam/bug + -analytic -1.6839128E+3 -2.5605608E-1 9.2041413E+4 6.1018541E+2 -5.3911476E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05gam/bug; S°: 05gam/bug; Cp: 05gam/bug; V°: 04roi; + +Nontronite(Ca) +Ca0.17Fe1.67Al0.67Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.670Al+3 + 0.170Ca+2 + 1.670Fe+3 + 3.660H4SiO4 + log_k -2.807 + delta_h -137.388 #kJ/mol #15bla/vie + -analytic -2.4741658E+3 -3.3718972E-1 1.5169235E+5 8.7526886E+2 -9.1278051E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Nontronite(K) +K0.34Fe1.67Al0.67Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.670Al+3 + 1.670Fe+3 + 0.340K+ + 3.660H4SiO4 + log_k -3.976 + delta_h -118.855 #kJ/mol #15bla/vie + -analytic -2.4544931E+3 -3.3365307E-1 1.4991391E+5 8.6864952E+2 -9.0880119E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Nontronite(Mg) +Mg0.17Fe1.67Al0.67Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.670Al+3 + 1.670Fe+3 + 0.170Mg+2 + 3.660H4SiO4 + log_k -3.353 + delta_h -138.568 #kJ/mol #15bla/vie + -analytic -2.4893022E+3 -3.3895116E-1 1.525653E+5 8.804005E+2 -9.1731351E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Nontronite(Na) +Na0.34Fe1.67Al0.67Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.670Al+3 + 1.670Fe+3 + 0.340Na+ + 3.660H4SiO4 + log_k -3.478 + delta_h -127.473 #kJ/mol #15bla/vie + -analytic -2.4754229E+3 -3.3587611E-1 1.5144038E+5 8.7574857E+2 -9.1409123E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Nontronite(Nau2) +Ca0.247K0.02(Si3.458Al0.542)(Fe1.688Al0.276Mg0.068)O10(OH)2 + 8.168H+ + 1.832H2O = 0.818Al+3 + 0.247Ca+2 + 1.688Fe+3 + 0.020K+ + 0.068Mg+2 + 3.458H4SiO4 + log_k 1.349 + delta_h -179.453 #kJ/mol #13gai/bla + -analytic -2.5155355E+3 -3.5487839E-1 1.5340261E+5 8.9268474E+2 -8.9527335E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 13gai/bla; S°: 13gai/bla; Cp: 09gai; V°: 13gai/bla; + +Okenite +CaSi2O4(OH)2:H2O + 2.000H+ + 1.000H2O = 1.000Ca+2 + 2.000H4SiO4 + log_k 9.190 + delta_h -39.192 #kJ/mol #10abla/bou + -analytic -9.6754502E+2 -1.2011494E-1 6.1769903E+4 3.4310498E+2 -3.8776397E+6 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 92wol; + +Olivenite +Cu2AsO4(OH) + 3.000H+ = 1.000H2AsO4- + 2.000Cu+2 + 1.000H2O + log_k 2.391 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Orpiment +As2S3 + 6.000H2O = 2.000H2AsO3- + 3.000HS- + 5.000H+ + log_k -65.110 + delta_h 334.975 #kJ/mol #Internal calculation + -analytic -2.5599772E+3 -4.2267991E-1 1.1988784E+5 9.3328822E+2 -8.0517057E+6 + #References = LogK/DGf: 96pok/gou; DHf/DHr: Internal calculation; S°: 96pok/gou; Cp: 96pok/gou; V°: 96pok/gou; + +Otavite +CdCO3 + 1.000H+ = 1.000HCO3- + 1.000Cd+2 + log_k -1.773 + delta_h -13.219 #kJ/mol #Internal calculation + -analytic -8.8925402E+2 -1.4348661E-1 4.8437632E+4 3.2294259E+2 -2.7823139E+6 + #References = LogK/DGf: 91rai/fel; DHf/DHr: Internal calculation; S°: 96arc; Cp: 96arc; V°: 95rob/hem; + +P(element) +P + 1.500H2O = 1.000PH3 + 0.750O2 + log_k -68.935 + delta_h 408.486 #kJ/mol #89cox/wag + -analytic 3.3404985E+2 5.1313372E-2 -4.2306256E+4 -1.1859734E+2 1.5176804E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Paragonite +NaAl2(AlSi3)O10(OH)2 + 10.000H+ = 3.000Al+3 + 1.000Na+ + 3.000H4SiO4 + log_k 16.804 + delta_h -294.623 #kJ/mol #96rou/hov + -analytic -2.6452559E+3 -3.8247258E-1 1.64246E+5 9.4070011E+2 -9.1107641E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 96rou/hov; S°: 84rob/hem; Cp: 84rob/hem; V°: 78hel/del; + +Pargasite +Na(Ca2Mg4Al)(Al2Si6)O22(OH)2 + 22.000H+ = 3.000Al+3 + 2.000Ca+2 + 4.000Mg+2 + 1.000Na+ + 6.000H4SiO4 + log_k 104.557 + delta_h -940.614 #kJ/mol #Internal calculation + -analytic -5.7962939E+3 -8.2700886E-1 3.7555969E+5 2.0652064E+3 -1.9772394E+7 + #References = LogK/DGf: 78hel/del,92ajoh; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Pb(element) +Pb + 0.500O2 + 2.000H+ = 1.000Pb+2 + 1.000H2O + log_k 47.242 + delta_h -278.843 #kJ/mol #By convention + -analytic -3.7331236E+2 -5.7965165E-2 3.5805889E+4 1.344975E+2 -1.3389494E+6 + #References = S°: 89cox/wag; Cp: 98cha; V°: 95rob/hem; + +Pb(H2PO4)2 +Pb(H2PO4)2 = 2.000H2PO4- + 1.000Pb+2 + log_k -9.840 + #References = LogK/DGf: 74nri; + #References = LogK/DGf: 74nri; V°: Default value; + +Pb(OH)2 +Pb(OH)2 + 2.000H+ = 1.000Pb+2 + 2.000H2O + log_k 13.514 + delta_h -56.140 #kJ/mol #52lat + -analytic -3.5536959E+2 -4.807084E-2 2.2120649E+4 1.2942742E+2 -9.9884185E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 52lat; S°: 52lat; V°: Default value; + +Pb2SiO4 +Pb2SiO4 + 4.000H+ = 2.000Pb+2 + 1.000H4SiO4 + log_k 15.895 + delta_h -79.140 #kJ/mol #98cha + -analytic -9.8551984E+2 -1.3794931E-1 6.181618E+4 3.5389453E+2 -3.5981442E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 94pan; + +Pb3(PO4)2 +Pb3(PO4)2 + 4.000H+ = 2.000H2PO4- + 3.000Pb+2 + log_k -5.480 + delta_h -2.292 #kJ/mol #Internal calculation + -analytic -2.0146212E+3 -3.2440847E-1 1.1078767E+5 7.3122905E+2 -6.6757837E+6 + #References = LogK/DGf: 74nri; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 74nau/ryz, 68,69,71,76wag/eva, 71par/wag, 60kel; V°: 82wag/eva,60kel; + +Pb4O(PO4)2 +Pb4O(PO4)2 + 6.000H+ = 2.000H2PO4- + 4.000Pb+2 + 1.000H2O + log_k 4.488 + #References = LogK/DGf: 78ric/nri; + #References = LogK/DGf: 78ric/nri; V°: Default value; + +PbHPO4 +PbHPO4 + 1.000H+ = 1.000H2PO4- + 1.000Pb+2 + log_k -4.225 + delta_h 16.293 #kJ/mol #Internal calculation + -analytic -9.3895452E+2 -1.4495658E-1 5.0201609E+4 3.4060327E+2 -2.9538662E+6 + #References = LogK/DGf: 74nri; DHf/DHr: Internal calculation; S°: 74nau/ryz; V°: Default value; + +Pd(element) +Pd + 0.500O2 + 2.000H+ = 1.000Pd+2 + 1.000H2O + log_k 12.063 + delta_h -101.834 #kJ/mol #By convention + -analytic -4.2361301E+2 -6.6488438E-2 2.8339235E+4 1.5194195E+2 -1.379754E+6 + #References = LogK/DGf: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Pd(OH)2(s) +Pd(OH)2 + 2.000H+ = 1.000Pd+2 + 2.000H2O + log_k -0.617 + delta_h -8.148 #kJ/mol #Internal calculation + -analytic -3.4050715E+2 -5.1805384E-2 1.7918515E+4 1.2345499E+2 -9.1063928E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Pd4S(s) +Pd4S + 1.500O2 + 7.000H+ = 4.000Pd+2 + 1.000HS- + 3.000H2O + log_k -8.837 + delta_h -74.876 #kJ/mol #Internal calculation + -analytic -2.2432047E+3 -3.5541282E-1 1.2538029E+5 8.086155E+2 -7.2056652E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +PdO(s) +PdO + 2.000H+ = 1.000Pd+2 + 1.000H2O + log_k 0.109 + delta_h -22.551 #kJ/mol #Internal calculation + -analytic -3.3626615E+2 -5.2414852E-2 1.8536004E+4 1.2139695E+2 -9.3834536E+5 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +PdS2 +PdS2 + 0.750H2O = 1.000Pd+2 + 1.500HS- + 0.250S2O3-2 + log_k -55.402 + delta_h 283.030 #kJ/mol #Internal calculation + -analytic -1.5914637E+3 -2.5792846E-1 7.1900011E+4 5.779375E+2 -5.1788755E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Pentahydrite +MgSO4:5H2O = 1.000Mg+2 + 1.000SO4-2 + 5.000H2O + log_k -1.275 + delta_h -14.187 #kJ/mol #Internal calculation + -analytic -1.8063993E+3 -2.6137294E-1 9.8854326E+4 6.520122E+2 -5.4996627E+6 + #References = LogK/DGf: 80har/wea; DHf/DHr: Internal calculation; S°: 99yun/glu; V°: 63wyc; + +Periclase +MgO + 2.000H+ = 1.000Mg+2 + 1.000H2O + log_k 21.585 + delta_h -151.230 #kJ/mol #89cox/wag + -analytic -3.613142E+2 -5.4384296E-2 2.6720862E+4 1.2972311E+2 -1.0222234E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Philipsbornite +PbAl3(AsO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 2.000H2AsO4- + 1.000Pb+2 + 6.000H2O + log_k 8.943 + #References = LogK/DGf: 93sch/got; + #References = LogK/DGf: 93sch/got; V°: Default value; + +Phillipsite(Ca) +Ca0.5AlSi3O8:3H2O + 4.000H+ + 1.000H2O = 1.000Al+3 + 0.500Ca+2 + 3.000H4SiO4 + log_k 2.319 + delta_h -76.540 #kJ/mol #Internal calculation + -analytic -1.6547191E+3 -2.1495941E-1 1.0353289E+5 5.8439479E+2 -6.4154021E+6 + #References = LogK/DGf: 09bla; DHf/DHr: Internal calculation; S°: 09bla; Cp: 10vie; V°: 97coo/alb; + +Phillipsite(K) +KAlSi3O8:3H2O + 4.000H+ + 1.000H2O = 1.000Al+3 + 1.000K+ + 3.000H4SiO4 + log_k 0.039 + delta_h -39.343 #kJ/mol #Internal calculation + -analytic -1.5999198E+3 -2.0580731E-1 9.9368527E+4 5.6547382E+2 -6.3284609E+6 + #References = LogK/DGf: 09bla; DHf/DHr: Internal calculation; S°: 09bla; Cp: 10vie; V°: 97coo/alb; + +Phillipsite(Na) +NaAlSi3O8:3H2O + 4.000H+ + 1.000H2O = 1.000Al+3 + 1.000Na+ + 3.000H4SiO4 + log_k 1.449 + delta_h -57.740 #kJ/mol #Internal calculation + -analytic -1.664361E+3 -2.1153563E-1 1.0362077E+5 5.876435E+2 -6.4671724E+6 + #References = LogK/DGf: 09bla; DHf/DHr: Internal calculation; S°: 09bla; Cp: 10vie; V°: 97coo/alb; + +Phlogopite +KMg3(AlSi3)O10(OH)2 + 10.000H+ = 1.000Al+3 + 1.000K+ + 3.000Mg+2 + 3.000H4SiO4 + log_k 41.098 + delta_h -353.123 #kJ/mol #92cir/nav + -analytic -2.7194067E+3 -3.8106546E-1 1.7318081E+5 9.69566E+2 -9.4102646E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 92cir/nav; S°: 84rob/hem; Cp: 84rob/hem; V°: 78hel/del; + +Phlogopite(Na) +NaMg3AlSi3O10(OH)2 + 10.000H+ = 1.000Al+3 + 3.000Mg+2 + 1.000Na+ + 3.000H4SiO4 + log_k 44.196 + delta_h -384.183 #kJ/mol #98hol/pow + -analytic -2.7791087E+3 -3.8785207E-1 1.7786448E+5 9.9009687E+2 -9.5602456E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98hol/pow; S°: 98hol/pow; Cp: 98hol/pow; V°: 98hol/pow; + +Phosgenite +Pb2(CO3)Cl2 + 1.000H+ = 1.000HCO3- + 2.000Cl- + 2.000Pb+2 + log_k -9.573 + delta_h 49.187 #kJ/mol #Internal calculation + -analytic -2.4536433E+3 -3.8655162E-1 1.3191406E+5 8.9164594E+2 -7.9507146E+6 + #References = LogK/DGf: 78ric/nri; DHf/DHr: Internal calculation; S°: 78ric/nri; V°: 90rob/cam; + +Picromerite +K2Mg(SO4)2:6H2O = 2.000K+ + 1.000Mg+2 + 2.000SO4-2 + 6.000H2O + log_k -4.324 + delta_h 33.490 #kJ/mol #74nau/ryz + -analytic -3.3496813E+3 -4.9577994E-1 1.8218177E+5 1.2128178E+3 -1.0569863E+7 + #References = LogK/DGf: 84har/mol; DHf/DHr: 74nau/ryz; S°: Internal calculation; V°: 63wyc; + +Pirssonite +Na2Ca(CO3)2:2H2O + 2.000H+ = 2.000HCO3- + 1.000Ca+2 + 2.000Na+ + 2.000H2O + log_k 11.746 + delta_h -19.823 #kJ/mol #Internal calculation + -analytic -1.803153E+3 -2.6502443E-1 9.8762262E+4 6.5611765E+2 -5.4095705E+6 + #References = LogK/DGf: 99kon/kon; DHf/DHr: Internal calculation; S°: 99kon/kon; V°: 63wyc; + +Plattnerite +PbO2 + 2.000H+ = 1.000Pb+2 + 0.500O2 + 1.000H2O + log_k 6.561 + delta_h -16.236 #kJ/mol #98cha + -analytic -1.9048846E+2 -2.9141125E-2 1.0244404E+4 7.1138759E+1 -4.1340982E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 82pan; + +Plumbogummite +PbAl3(PO4)2(OH)5:H2O + 9.000H+ = 3.000Al+3 + 2.000H2PO4- + 1.000Pb+2 + 6.000H2O + log_k 9.651 + #References = LogK/DGf: 04gab/vie; + #References = LogK/DGf: 04gab/vie; V°: 63wyc; + +Plumbonacrite +Pb10O(OH)6(CO3)6 + 14.000H+ = 6.000HCO3- + 10.000Pb+2 + 7.000H2O + log_k 19.879 + #References = LogK/DGf: 84tay/lop; + #References = LogK/DGf: 84tay/lop; V°: 90rob/cam; + +Polyhalite +K2MgCa2(SO4)4:2H2O = 2.000Ca+2 + 2.000K+ + 1.000Mg+2 + 4.000SO4-2 + 2.000H2O + log_k -13.738 + #References = LogK/DGf: 84har/mol; + #References = LogK/DGf: 84har/mol; V°: 63wyc; + +Portlandite +Ca(OH)2 + 2.000H+ = 1.000Ca+2 + 2.000H2O + log_k 22.812 + delta_h -130.108 #kJ/mol #Internal calculation + -analytic -2.8492926E+2 -4.4710612E-2 2.1380115E+4 1.0420455E+2 -7.5424917E+5 + #References = LogK/DGf: 10abla/bou; DHf/DHr: Internal calculation; S°: 98cha; Cp: 99aki/zot; V°: 95rob/hem; + +Prehnite +Ca2Al2Si3O10(OH)2 + 10.000H+ = 2.000Al+3 + 2.000Ca+2 + 3.000H4SiO4 + log_k 32.596 + delta_h -339.617 #kJ/mol #98cha/kru + -analytic -2.6255465E+3 -3.8041883E-1 1.6586587E+5 9.3642007E+2 -9.0549681E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha/kru; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +Pseudomalachite +Cu5(PO4)2(OH)4 + 8.000H+ = 5.000Cu+2 + 2.000H2PO4- + 4.000H2O + log_k 22.037 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: 63wyc; + +Pt(element) +Pt + 0.500O2 + 2.000H+ = 1.000Pt+2 + 1.000H2O + log_k -2.157 + delta_h -24.919 #kJ/mol #By convention + -analytic -4.2540447E+2 -6.6879597E-2 2.4409294E+4 1.5234139E+2 -1.3903575E+6 + #References = S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +PtS2 +PtS2 + 0.750H2O = 1.000Pt+2 + 1.500HS- + 0.250S2O3-2 + log_k -74.387 + delta_h 392.207 #kJ/mol #Internal calculation + -analytic -1.5937696E+3 -2.5854409E-1 6.6351027E+4 5.7885384E+2 -5.1923221E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Pyrite +FeS2 + 0.750H2O = 1.000Fe+2 + 1.500HS- + 0.250S2O3-2 + log_k -23.591 + delta_h 107.901 #kJ/mol #05wal/pel + -analytic -1.5918872E+3 -2.5774873E-1 8.1293961E+4 5.7833155E+2 -5.2056586E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05wal/pel; S°: 95rob/hem; Cp: 05wal/pel; V°: 78hel/del; + +Pyromorphite +Pb5(PO4)3OH + 7.000H+ = 3.000H2PO4- + 5.000Pb+2 + 1.000H2O + log_k -18.119 + #References = LogK/DGf: 74nri; + #References = LogK/DGf: 74nri; V°: 90rob/cam; + +Pyromorphite(Br) +Pb5(PO4)3Br + 6.000H+ = 1.000Br- + 3.000H2PO4- + 5.000Pb+2 + log_k -19.420 + #References = LogK/DGf: 74nri; + #References = LogK/DGf: 74nri; V°: 90rob/cam; + +Pyromorphite(Cl) +Pb5(PO4)3Cl + 6.000H+ = 1.000Cl- + 3.000H2PO4- + 5.000Pb+2 + log_k -25.720 + #References = LogK/DGf: 74nri; + #References = LogK/DGf: 74nri; V°: 63wyc; + +Pyromorphite(F) +Pb5(PO4)3F + 6.000H+ = 1.000F- + 3.000H2PO4- + 5.000Pb+2 + log_k -12.920 + #References = LogK/DGf: 74nri; + #References = LogK/DGf: 74nri; V°: 90rob/cam; + +Pyrope(alpha) +Mg3Al2Si3O12 + 12.000H+ = 2.000Al+3 + 3.000Mg+2 + 3.000H4SiO4 + log_k 58.930 + delta_h -569.383 #kJ/mol #95rob/hem + -analytic -3.1632192E+3 -4.564587E-1 2.0653485E+5 1.1257864E+3 -1.0681752E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 78hel/del,78rob/hem; Cp: 78hel/del,78rob/hem; V°: 78hel/del,78rob/hem; + +Pyrophyllite +Al2Si4O10(OH)2 + 6.000H+ + 4.000H2O = 2.000Al+3 + 4.000H4SiO4 + log_k -0.418 + delta_h -128.924 #kJ/mol #95rob/hem + -analytic -2.3595061E+3 -3.237303E-1 1.4585394E+5 8.3524091E+2 -8.9193526E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 76rob/hem; V°: 95rob/hem; + +Pyroxene(CaAl) +CaAl(AlSi)O6 + 8.000H+ = 2.000Al+3 + 1.000Ca+2 + 1.000H4SiO4 + 2.000H2O + log_k 36.234 + delta_h -370.792 #kJ/mol #Internal calculation + -analytic -1.5908243E+3 -2.4603865E-1 1.0453251E+5 5.681931E+2 -4.9909659E+6 + #References = LogK/DGf: 78hel/del,92ajoh; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Pyrrhotite +FeS + 1.000H+ = 1.000Fe+2 + 1.000HS- + log_k -3.679 + delta_h -10.009 #kJ/mol #05wal/pel + -analytic -1.1321823E+3 -1.8235764E-1 6.1304821E+4 4.1103628E+2 -3.5403537E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05wal/pel; S°: 05wal/pel; Cp: 05wal/pel; V°: 78hel/del; + +Quartz(alpha) +SiO2 + 2.000H2O = 1.000H4SiO4 + log_k -3.734 + delta_h 23.499 #kJ/mol #82ric/bot + -analytic -3.5374911E+2 -4.1888083E-2 2.18041E+4 1.2419287E+2 -1.5942862E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82ric/bot; S°: 82ric/bot; Cp: 82ric/bot; V°: 95rob/hem; + +Quartz(beta) +SiO2 + 2.000H2O = 1.000H4SiO4 + log_k -3.502 + #delta_h 0.000 #kJ/mol + -analytic -3.4680063E+2 -4.1000884E-2 2.1497205E+4 1.2167536E+2 -1.5695706E+6 + #References = LogK/DGf: Internal calculation; Cp: 89cox/wag; V°: Default value; + +Realgar +AsS + 0.250O2 + 2.500H2O = 1.000H2AsO3- + 1.000HS- + 2.000H+ + log_k -7.800 + delta_h 24.594 #kJ/mol #Internal calculation + -analytic -1.0034543E+3 -1.6631516E-1 5.2749124E+4 3.654584E+2 -3.1986476E+6 + #References = LogK/DGf: 13bla/las; DHf/DHr: Internal calculation; S°: 96pok/gou; Cp: 96pok/gou; V°: 96pok/gou; + +Rh(element) +Rh + 0.500O2 + 2.000H+ = 1.000Rh+2 + 1.000H2O + log_k 22.694 + delta_h -169.367 #kJ/mol #98sas/sho + -analytic -4.2198365E+2 -6.5807108E-2 3.1965536E+4 1.5071669E+2 -1.409249E+6 + #References = LogK/DGf: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Rh2O(s) +Rh2O + 0.6666675O2 + 4.66667H+ = 1.33333Rh+2 + 0.66667Rh+3 + 2.333335H2O + log_k 32.170 + delta_h -297.073 #kJ/mol #Internal calculation + -analytic -9.2880217E+2 -1.4590429E-1 6.5217476E+4 3.3096914E+2 -2.9537693E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: Default value; + +Rh2O3(s) +Rh2O3 + 6.000H+ = 2.000Rh+3 + 3.000H2O + log_k 12.342 + delta_h -213.359 #kJ/mol #Internal calculation + -analytic -1.0500191E+3 -1.6722402E-1 6.5471364E+4 3.7474604E+2 -3.0808349E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Rhodochrosite +MnCO3 + 1.000H+ = 1.000HCO3- + 1.000Mn+2 + log_k 0.230 + delta_h -22.001 #kJ/mol #Internal calculation + -analytic -8.9448089E+2 -1.4475403E-1 4.9047875E+4 3.2517342E+2 -2.7786359E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Riebeckite +Na2(Fe3Fe2)Si8O22(OH)2 + 14.000H+ + 8.000H2O = 3.000Fe+2 + 2.000Na+ + 8.000H4SiO4 + 2.000Fe+3 + log_k 9.199 + delta_h -197.377 #kJ/mol #98hol/pow + -analytic -5.0079102E+3 -6.7170777E-1 3.0608951E+5 1.7785742E+3 -1.8686839E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98hol/pow; S°: 98hol/pow; Cp: 95rob/hem; V°: 78hel/del; + +Rockbridgite(Zn) +ZnFe4(PO4)3(OH)5 + 11.000H+ = 4.000Fe+3 + 3.000H2PO4- + 1.000Zn+2 + 5.000H2O + log_k 1.837 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: Default value; + +Romarchite +SnO + 2.000H+ = 1.000Sn+2 + 1.000H2O + log_k 2.229 + delta_h -13.896 #kJ/mol #89cox/wag + -analytic -3.110607E+2 -4.7538033E-2 1.782514E+4 1.1273586E+2 -1.0027505E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Romerite +Fe3(SO4)4:14H2O = 2.000Fe+3 + 4.000SO4-2 + 1.000Fe+2 + 14.000H2O + log_k -11.628 + delta_h -96.980 #kJ/mol #02hem/sea + -analytic -7.0143861E+3 -1.0479409E+0 3.8581548E+5 2.5322294E+3 -2.1749259E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 90rob/cam; + +Rozenite +FeSO4:4H2O = 1.000Fe+2 + 1.000SO4-2 + 4.000H2O + log_k -1.696 + delta_h -14.960 #kJ/mol #02cho/sea + -analytic -1.7627909E+3 -2.59975E-1 9.6675812E+4 6.3675286E+2 -5.4446565E+6 + #References = LogK/DGf: 02cho/sea; DHf/DHr: 02cho/sea; S°: Internal calculation; V°: 90rob/cam; + +Ru(element) +Ru + 0.500O2 + 2.000H+ = 1.000Ru+2 + 1.000H2O + log_k 16.681 + delta_h -132.285 #kJ/mol #Internal calculation + -analytic -4.2170452E+2 -6.5535745E-2 3.0046781E+4 1.5073586E+2 -1.4079513E+6 + #References = DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +RuO2(s) +RuO2 + 3.000H+ = 1.000Ru+3 + 0.250O2 + 1.500H2O + log_k -13.121 + delta_h 10.393 #kJ/mol #Internal calculation + -analytic -4.3559843E+2 -7.045936E-2 2.0658276E+4 1.5613632E+2 -1.080241E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Rutile +TiO2 + 2.000H2O = 1.000Ti(OH)4 + log_k -8.861 + delta_h 0.300 #kJ/mol #89cox/wag + -analytic -4.6738595E+2 -3.2546139E-2 2.3089926E+4 1.6138804E+2 -7.6089683E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +S(alpha) +S + 1.000H2O = 1.000HS- + 0.500O2 + 1.000H+ + log_k -45.140 + delta_h 263.463 #kJ/mol #By convention + -analytic -5.3915576E+2 -8.8467883E-2 1.5130512E+4 1.9737497E+2 -1.6665249E+6 + #References = S°: 89cox/wag; Cp: 11par/cor; V°: 11par/cor; + +S(beta) +S + 1.000H2O = 1.000HS- + 0.500O2 + 1.000H+ + log_k -45.128 + #delta_h 0.000 #kJ/mol + -analytic -5.3856231E+2 -8.8389178E-2 1.5118745E+4 1.9714171E+2 -1.6654188E+6 + #References = LogK/DGf: Internal calculation; Cp: 11par/cor; V°: Default value; + +S(gamma) +S + 1.000H2O = 1.000HS- + 0.500O2 + 1.000H+ + log_k -45.089 + #delta_h 0.000 #kJ/mol + -analytic -5.2201078E+2 -8.6900678E-2 1.4085028E+4 1.9135181E+2 -1.5909958E+6 + #References = LogK/DGf: Internal calculation; Cp: 11par/cor; V°: Default value; + +Sanidine +K(AlSi3)O8 + 4.000H+ + 4.000H2O = 1.000Al+3 + 1.000K+ + 3.000H4SiO4 + log_k 0.620 + delta_h -58.203 #kJ/mol #95rob/hem + -analytic -1.6040776E+3 -2.1368942E-1 9.9754212E+4 5.6769011E+2 -6.3008126E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 06bla/pia; V°: 78hel/del; + +Saponite(Ca) +Ca0.17Mg3Al0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 0.170Ca+2 + 3.000Mg+2 + 3.660H4SiO4 + log_k 29.355 + delta_h -262.766 #kJ/mol #15bla/vie + -analytic -2.5667428E+3 -3.4039957E-1 1.6475488E+5 9.099285E+2 -9.472597E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Saponite(FeCa) +Ca0.17Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 0.170Ca+2 + 1.000Fe+2 + 2.000Mg+2 + 3.660H4SiO4 + log_k 26.569 + delta_h -250.636 #kJ/mol #15bla/vie + -analytic -2.5356344E+3 -3.373844E-1 1.6236385E+5 8.9871835E+2 -9.386812E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Saponite(FeK) +K0.34Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 1.000Fe+2 + 0.340K+ + 2.000Mg+2 + 3.660H4SiO4 + log_k 25.398 + delta_h -232.093 #kJ/mol #15bla/vie + -analytic -2.515955E+3 -3.3384661E-1 1.6058454E+5 8.9209651E+2 -9.3470003E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Saponite(FeMg) +Mg0.17Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 1.000Fe+2 + 2.170Mg+2 + 3.660H4SiO4 + log_k 26.022 + delta_h -251.806 #kJ/mol #15bla/vie + -analytic -2.5507675E+3 -3.3914471E-1 1.6323608E+5 9.0384868E+2 -9.4321235E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Saponite(FeNa) +Na0.34Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 1.000Fe+2 + 2.000Mg+2 + 0.340Na+ + 3.660H4SiO4 + log_k 25.896 + delta_h -240.711 #kJ/mol #15bla/vie + -analytic -2.5368817E+3 -3.3606965E-1 1.6211086E+5 8.9919435E+2 -9.3999007E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Saponite(K) +K0.33Mg3Al0.33Si3.67O10(OH)2 + 7.320H+ + 2.680H2O = 0.330Al+3 + 0.330K+ + 3.000Mg+2 + 3.670H4SiO4 + log_k 27.430 + delta_h -239.483 #kJ/mol #15bla/vie + -analytic -2.544416E+3 -3.3629993E-1 1.6263915E+5 9.0231366E+2 -9.4312976E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Saponite(Mg) +Mg0.17Mg3Al0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 3.170Mg+2 + 3.660H4SiO4 + log_k 28.810 + delta_h -263.946 #kJ/mol #15bla/vie + -analytic -2.5818719E+3 -3.4215988E-1 1.6562747E+5 9.1505763E+2 -9.5179085E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Saponite(Na) +Na0.33Mg3Al0.33Si3.67O10(OH)2 + 7.320H+ + 2.680H2O = 0.330Al+3 + 3.000Mg+2 + 0.330Na+ + 3.670H4SiO4 + log_k 27.971 + delta_h -248.219 #kJ/mol #15bla/vie + -analytic -2.5647603E+3 -3.3846001E-1 1.6414122E+5 9.0921188E+2 -9.482682E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Saponite(SapCa) +(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.055)O10(OH)2 + 7.724H+ + 2.276H2O = 0.397Al+3 + 0.038Ca+2 + 0.034Fe+3 + 0.021K+ + 2.949Mg+2 + 0.394Na+ + 3.569H4SiO4 + 0.021Fe+2 + log_k 31.473 + delta_h -277.172 #kJ/mol #13gai/bla + -analytic -2.5790231E+3 -3.508959E-1 1.6429225E+5 9.168404E+2 -9.2969386E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 13gai/bla; S°: 13gai/bla; Cp: 09gai; V°: 13gai/bla; + +Sb(element) +Sb + 0.750O2 + 1.500H2O = 1.000Sb(OH)3 + log_k 52.745 + delta_h -316.199 #kJ/mol #Internal calculation + -analytic -3.9870715E+1 -1.2316823E-2 1.7752813E+4 1.5100207E+1 -5.509819E+4 + #References = DHf/DHr: Internal calculation; S°: 94aki/zot; Cp: 94aki/zot; V°: 94aki/zot; + +Scholzite +CaZn2(PO4)2:2H2O + 4.000H+ = 1.000Ca+2 + 2.000H2PO4- + 2.000Zn+2 + 2.000H2O + log_k 7.425 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: 63wyc; + +Schultenite +PbHAsO4 + 1.000H+ = 1.000H2AsO4- + 1.000Pb+2 + log_k -5.410 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Schwertmannite +Fe8O8(OH)6SO4:8H2O + 22.000H+ = 8.000Fe+3 + 1.000SO4-2 + 22.000H2O + log_k 8.982 + #References = LogK/DGf: 04maj/nav; + #References = LogK/DGf: 04maj/nav; V°: 90rob/cam; + +Scolecite +CaAl2Si3O10:3H2O + 8.000H+ = 2.000Al+3 + 1.000Ca+2 + 3.000H4SiO4 + 1.000H2O + log_k 16.647 + delta_h -233.213 #kJ/mol #83joh/flo + -analytic -2.3692738E+3 -3.4026162E-1 1.4623007E+5 8.4431312E+2 -8.2035956E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 83joh/flo; S°: 83joh/flo; Cp: 83joh/flo; V°: 95rob/hem; + +Scorodite +FeAsO4:2H2O + 2.000H+ = 1.000H2AsO4- + 1.000Fe+3 + 2.000H2O + log_k -7.368 + delta_h -21.409 #kJ/mol #11maj/dra + -analytic -1.0365332E+3 -1.6539267E-1 5.5820815E+4 3.7435481E+2 -3.1169074E+6 + #References = LogK/DGf: 06lan/mah; DHf/DHr: 11maj/dra; S°: Internal calculation; Cp: 90pap/ber; V°: 00bla/bid; + +Scorodite(am) +FeAsO4:2H2O + 2.000H+ = 1.000H2AsO4- + 1.000Fe+3 + 2.000H2O + log_k -4.538 + #References = LogK/DGf: 06lan/mah; + #References = LogK/DGf: 06lan/mah; V°: 00bla/bid; + +Sellaite +MgF2 = 2.000F- + 1.000Mg+2 + log_k -9.220 + delta_h -13.500 #kJ/mol #89cox/wag + -analytic -1.7205734E+3 -2.7422476E-1 9.3940935E+4 6.2238979E+2 -5.5139817E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Senarmontite +Sb2O3 + 3.000H2O = 2.000Sb(OH)3 + log_k -9.835 + delta_h 67.343 #kJ/mol #Internal calculation + -analytic 1.8477675E+2 1.7342449E-2 -1.8040472E+4 -6.1767774E+1 1.2058989E+6 + #References = LogK/DGf: 03zot/shi; DHf/DHr: Internal calculation; S°: 03zot/shi; Cp: 03zot/shi; V°: 03zot/shi; + +Sepiolite +Mg4Si6O15(OH)2:6H2O + 8.000H+ + 1.000H2O = 4.000Mg+2 + 6.000H4SiO4 + log_k 31.419 + delta_h -225.784 #kJ/mol #Internal calculation + -analytic -3.4714843E+3 -4.4714531E-1 2.1930423E+5 1.2318165E+3 -1.3101111E+7 + #References = LogK/DGf: 88sto; DHf/DHr: Internal calculation; S°: 88sto; Cp: 88sto; V°: 88sto; + +Siderite +FeCO3 + 1.000H+ = 1.000HCO3- + 1.000Fe+2 + log_k -0.273 + delta_h -27.862 #kJ/mol #Internal calculation + -analytic -9.0290711E+2 -1.4586154E-1 4.9930776E+4 3.2756069E+2 -2.8333705E+6 + #References = LogK/DGf: 04chi; DHf/DHr: Internal calculation; S°: 04chi; Cp: 04chi; V°: 78hel/del,85hel; + +Siderophyllite +KFe2Al3Si2O10(OH)2 + 14.000H+ = 3.000Al+3 + 2.000Fe+2 + 1.000K+ + 2.000H4SiO4 + 4.000H2O + log_k 40.570 + delta_h -480.112 #kJ/mol #90hol/pow + -analytic -2.9500852E+3 -4.434036E-1 1.8546339E+5 1.0536299E+3 -9.4520282E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 90hol/pow; S°: 90hol/pow; Cp: 90hol/pow; V°: 90hol/pow; + +Siderotil +FeSO4:5H2O = 1.000Fe+2 + 1.000SO4-2 + 5.000H2O + log_k -2.235 + delta_h -4.190 #kJ/mol #02hem/sea + -analytic -1.7787588E+3 -2.585467E-1 9.6809893E+4 6.4251488E+2 -5.4183498E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 90rob/cam; + +Sillimanite +Al2SiO5 + 6.000H+ = 2.000Al+3 + 1.000H4SiO4 + 1.000H2O + log_k 16.570 + delta_h -247.845 #kJ/mol #Internal calculation + -analytic -1.3428885E+3 -2.0513363E-1 8.5642987E+4 4.7774773E+2 -4.3366238E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Smectite(MX80) +Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2 + 7.048H+ + 2.952H2O = 1.860Al+3 + 0.009Ca+2 + 0.173Fe+3 + 0.024K+ + 0.214Mg+2 + 0.409Na+ + 3.738H4SiO4 + 0.035Fe+2 + log_k 5.278 + delta_h -175.308 #kJ/mol #12gai/bla + -analytic -2.4267042E+3 -3.3712249E-1 1.5038583E+5 8.6021197E+2 -8.9284687E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 12gai/bla; S°: 12gai/bla; Cp: 12gai/bla; V°: 12gai/bla; + +Smectite(MX80:3.989H2O) +Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2:3.989H2O + 7.048H+ = 1.860Al+3 + 0.009Ca+2 + 0.173Fe+3 + 0.024K+ + 0.214Mg+2 + 0.409Na+ + 3.738H4SiO4 + 0.035Fe+2 + 1.037H2O + log_k 1.774 + delta_h -148.524 #kJ/mol #12gai/bla + -analytic -2.3838609E+3 -3.2232449E-1 1.4844358E+5 8.4261556E+2 -8.9910004E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 12gai/bla; S°: 12gai/bla; Cp: 12gai/bla; V°: 12gai/bla; + +Smectite(MX80:5.189H2O) +Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2:5.189H2O + 7.048H+ = 1.860Al+3 + 0.009Ca+2 + 0.173Fe+3 + 0.024K+ + 0.214Mg+2 + 0.409Na+ + 3.738H4SiO4 + 0.035Fe+2 + 2.237H2O + log_k 1.435 + delta_h -140.430 #kJ/mol #12gai/bla + -analytic -2.3706061E+3 -3.2008903E-1 1.4737914E+5 8.3812012E+2 -8.9524821E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 12gai/bla; S°: 12gai/bla; Cp: 12gai/bla; V°: 12gai/bla; + +Smithsonite +ZnCO3 + 1.000H+ = 1.000HCO3- + 1.000Zn+2 + log_k -0.620 + delta_h -24.415 #kJ/mol #13pow/bro + -analytic -9.2301285E+2 -1.4773149E-1 5.0911225E+4 3.3471433E+2 -2.8932044E+6 + #References = LogK/DGf: 13pow/bro; DHf/DHr: 13pow/bro; S°: Internal calculation; Cp: 18las/bla; V°: 78hel/del; + +Sn(alpha) +Sn + 0.500O2 + 2.000H+ = 1.000Sn+2 + 1.000H2O + log_k 47.810 + delta_h -288.539 #kJ/mol #By convention + -analytic -3.9316687E+2 -6.1216051E-2 3.7388231E+4 1.4132387E+2 -1.4106793E+6 + #References = LogK/DGf: Internal calculation; S°: 85jac/hel; Cp: 85jac/hel; V°: 85jac/hel; + +Sn(beta) +Sn + 0.500O2 + 2.000H+ = 1.000Sn+2 + 1.000H2O + log_k 48.308 + #delta_h 0.000 #kJ/mol + -analytic -3.9004193E+2 -6.0527637E-2 3.7613102E+4 1.3987461E+2 -1.4106793E+6 + #References = LogK/DGf: Internal calculation; V°: Default value; + +Spencerite +Zn4(PO4)2(OH)2:3H2O + 6.000H+ = 2.000H2PO4- + 4.000Zn+2 + 5.000H2O + log_k 16.800 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: 63wyc; + +Spessartine(alpha) +Mn3Al2Si3O12 + 12.000H+ = 2.000Al+3 + 3.000Mn+2 + 3.000H4SiO4 + log_k 49.887 + delta_h -471.069 #kJ/mol #98hol/pow + -analytic -3.0782231E+3 -4.4800236E-1 1.9682378E+5 1.0986866E+3 -1.0409112E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98hol/pow; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Sphaerocobaltite +CoCO3 + 1.000H+ = 1.000HCO3- + 1.000Co+2 + log_k -0.873 + delta_h -24.122 #kJ/mol #Internal calculation + -analytic -9.0848908E+2 -1.4524556E-1 5.0272924E+4 3.2921793E+2 -2.8733445E+6 + #References = LogK/DGf: 99gra; DHf/DHr: Internal calculation; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 90rob/cam; + +Sphalerite +ZnS + 1.000H+ = 1.000HS- + 1.000Zn+2 + log_k -11.145 + delta_h 33.421 #kJ/mol #14aki/tag + -analytic -9.721935E+2 -1.5451455E-1 5.0956629E+4 3.5205735E+2 -3.1055331E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 14aki/tag; S°: 78hel/del; Cp: 14aki/tag; V°: 78hel/del; + +Spinel +MgAl2O4 + 8.000H+ = 2.000Al+3 + 1.000Mg+2 + 4.000H2O + log_k 37.856 + delta_h -399.057 #kJ/mol #Internal calculation + -analytic -1.3571269E+3 -2.1829196E-1 8.9808713E+4 4.8560142E+2 -3.7994678E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Spingcreekite +BaV3(PO4)2(OH)5:H2O + 9.000H+ = 1.000Ba+2 + 2.000H2PO4- + 3.000V+3 + 6.000H2O + log_k 7.607 + #References = LogK/DGf: 04gab/vie; + #References = LogK/DGf: 04gab/vie; V°: Default value; + +Sr(element) +Sr + 0.500O2 + 2.000H+ = 1.000Sr+2 + 1.000H2O + log_k 141.780 + delta_h -830.663 #kJ/mol #By convention + -analytic -3.7926603E+2 -5.8081797E-2 6.4803064E+4 1.3582543E+2 -1.3403758E+6 + #References = S°: 98cha; Cp: 98cha; V°: 95rob/hem; + +Sr(OH)2 +Sr(OH)2 + 2.000H+ = 1.000Sr+2 + 2.000H2O + log_k 27.516 + delta_h -153.670 #kJ/mol #98cha + -analytic -3.1110535E+2 -4.4757502E-2 2.478162E+4 1.1280107E+2 -9.1307436E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 94pan; + +Sr(OH)2:8H2O +Sr(OH)2:8H2O + 2.000H+ = 1.000Sr+2 + 10.000H2O + log_k 24.330 + delta_h -57.000 #kJ/mol #82wag/eva + -analytic -5.3417288E+2 -4.5999427E-2 2.9973392E+4 1.9461183E+2 -8.7717847E+5 + #References = LogK/DGf: 98fel/dix; DHf/DHr: 82wag/eva; S°: Internal calculation; V°: Default value; + +Sr2SiO4 +Sr2SiO4 + 4.000H+ = 1.000H4SiO4 + 2.000Sr+2 + log_k 43.253 + #References = LogK/DGf: 82wag/eva; + #References = LogK/DGf: 82wag/eva; V°: Default value; + +Sr3(AsO4)2 +Sr3(AsO4)2 + 4.000H+ = 2.000H2AsO4- + 3.000Sr+2 + log_k 20.630 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: Default value; + +Sr3(PO4)2 +Sr3(PO4)2 + 4.000H+ = 2.000H2PO4- + 3.000Sr+2 + log_k 10.530 + delta_h -147.900 #kJ/mol #06bla/ign + -analytic -2.2047977E+3 -3.3955304E-1 1.2658427E+5 7.9576591E+2 -6.8511138E+6 + #References = LogK/DGf: 06bla/ign; DHf/DHr: 06bla/ign; S°: Internal calculation; V°: Default value; + +Sr5(PO4)3(OH) +Sr5(PO4)3(OH) + 7.000H+ = 3.000H2PO4- + 5.000Sr+2 + 1.000H2O + log_k 7.171 + delta_h -261.630 #kJ/mol #95jem/che + -analytic -3.5037126E+3 -5.3365266E-1 2.0153503E+5 1.258938E+3 -1.0766742E+7 + #References = LogK/DGf: 05kin/par; DHf/DHr: 95jem/che; S°: Internal calculation; V°: Default value; + +SrCl2 +SrCl2 = 2.000Cl- + 1.000Sr+2 + log_k 8.644 + delta_h -59.210 #kJ/mol #98cha + -analytic -1.5278114E+3 -2.4779477E-1 8.7032436E+4 5.55833E+2 -5.0621001E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 01mer/vie; + +SrCl2:2H2O +SrCl2:2H2O = 2.000Cl- + 1.000Sr+2 + 2.000H2O + log_k 3.470 + delta_h -18.720 #kJ/mol #82wag/eva + -analytic -1.535214E+3 -2.4563477E-1 8.5215308E+4 5.5875189E+2 -5.0215008E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; Cp: 82wag/eva; V°: 01mer/vie; + +SrCl2:6H2O +SrCl2:6H2O = 2.000Cl- + 1.000Sr+2 + 6.000H2O + log_k 1.621 + delta_h 23.760 #kJ/mol #82wag/eva + -analytic -1.6486766E+3 -2.3890624E-1 8.7953959E+4 5.9877764E+2 -4.8987622E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; V°: 01mer/vie; + +SrCl2:H2O +SrCl2:H2O = 2.000Cl- + 1.000Sr+2 + 1.000H2O + log_k 4.910 + delta_h -34.090 #kJ/mol #82wag/eva + -analytic -1.5321006E+3 -2.4688805E-1 8.5890167E+4 5.5741804E+2 -5.044789E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; Cp: 82wag/eva; V°: 01mer/vie; + +SrCrO4 +SrCrO4 = 1.000CrO4-2 + 1.000Sr+2 + log_k -4.650 + delta_h -10.124 #kJ/mol #Internal calculation + -analytic -1.6563926E+3 -2.6000196E-1 9.1561204E+4 5.9947259E+2 -5.4395197E+6 + #References = LogK/DGf: 97smi/mar; DHf/DHr: Internal calculation; S°: 97smi/mar; V°: Default value; + +SrHPO4 +SrHPO4 + 1.000H+ = 1.000H2PO4- + 1.000Sr+2 + log_k 0.280 + delta_h -19.487 #kJ/mol #Internal calculation + -analytic -9.4351476E+2 -1.4553192E-1 5.2043824E+4 3.4175408E+2 -2.9351666E+6 + #References = LogK/DGf: 97smi/mar; DHf/DHr: Internal calculation; S°: 82wag/eva; V°: Default value; + +SrO +SrO + 2.000H+ = 1.000Sr+2 + 1.000H2O + log_k 41.977 + delta_h -244.690 #kJ/mol #98cha + -analytic -3.0548702E+2 -4.6169573E-2 2.929319E+4 1.1054806E+2 -9.3910125E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 95rob/hem; + +SrS +SrS + 1.000H+ = 1.000HS- + 1.000Sr+2 + log_k 14.685 + delta_h -93.570 #kJ/mol #74nau/ryz + -analytic -9.4569551E+2 -1.4806485E-1 5.6587654E+4 3.4309608E+2 -3.0436321E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 74nau/ryz; S°: 82wag/eva; V°: 87pan/mah; + +SrSiO3 +SrSiO3 + 2.000H+ + 1.000H2O = 1.000H4SiO4 + 1.000Sr+2 + log_k 13.163 + delta_h -77.941 #kJ/mol #82wag/eva + -analytic -6.4877499E+2 -8.5691266E-2 4.3155067E+4 2.307548E+2 -2.5107164E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 74nau/ryz; Cp: 74nau/ryz; V°: 94pan; + +Staurolite +Fe2Al9Si4O23(OH) + 31.000H+ = 9.000Al+3 + 2.000Fe+2 + 4.000H4SiO4 + 8.000H2O + log_k 216.340 + delta_h -1956.484 #kJ/mol #87woo/gar + -analytic -6.5297334E+3 -1.0061427E+0 4.5225123E+5 2.3281295E+3 -2.0588442E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 87woo/gar; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Stellerite +Ca2Al4Si14O36:14H2O + 16.000H+ + 6.000H2O = 4.000Al+3 + 2.000Ca+2 + 14.000H4SiO4 + log_k 6.989 + delta_h -292.435 #kJ/mol #01fri/neu + -analytic -7.2181141E+3 -9.5602824E-1 4.4808837E+5 2.5546613E+3 -2.7921039E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 01fri/neu; S°: 01fri/neu; Cp: 01fri/neu; V°: 01fri/neu; + +Sterlinghillite +Mn3(AsO4)2:8H2O + 4.000H+ = 2.000H2AsO4- + 3.000Mn+2 + 8.000H2O + log_k 7.428 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Stibnite +Sb2S3 + 6.000H2O = 3.000HS- + 2.000Sb(OH)3 + 3.000H+ + log_k -56.207 + delta_h 309.255 #kJ/mol #Internal calculation + -analytic -1.3680519E+3 -2.5017937E-1 5.4369104E+4 5.0512051E+2 -4.0718841E+6 + #References = LogK/DGf: 03zot/shi; DHf/DHr: Internal calculation; S°: 03zot/shi; Cp: 03zot/shi; V°: 03zot/shi; + +Stilbite +NaCa2(Al5Si13)O36:16H2O + 20.000H+ = 5.000Al+3 + 2.000Ca+2 + 1.000Na+ + 13.000H4SiO4 + log_k 23.044 + delta_h -403.823 #kJ/mol #01fri/neu + -analytic -7.4700792E+3 -1.0099722E+0 4.6170528E+5 2.6510812E+3 -2.7934606E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 01fri/neu; S°: 01fri/neu; Cp: 01fri/neu; V°: 01fri/neu; + +Straetlingite +Ca2Al2SiO2(OH)10:2.5H2O + 10.000H+ = 2.000Al+3 + 2.000Ca+2 + 1.000H4SiO4 + 10.500H2O + log_k 49.671 + delta_h -406.014 #kJ/mol #Internal calculation + -analytic -1.8830104E+3 -2.7529055E-1 1.2215595E+5 6.7447093E+2 -5.6792627E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 10bbla/bou; Cp: 10bbla/bou; V°: 90rin/sac; + +Strengite +FePO4:2H2O + 2.000H+ = 1.000Fe+3 + 1.000H2PO4- + 2.000H2O + log_k -5.251 + delta_h -34.799 #kJ/mol #Internal calculation + -analytic -1.0756044E+3 -1.7187319E-1 5.8848892E+4 3.8841198E+2 -3.2786811E+6 + #References = LogK/DGf: 69wag/eva; DHf/DHr: Internal calculation; S°: 69wag/eva; Cp: 74nau/ryz,76wag/eva, 71par/wag; V°: 95rob/hem; + +Strontianite +SrCO3 + 1.000H+ = 1.000HCO3- + 1.000Sr+2 + log_k 1.057 + delta_h -15.067 #kJ/mol #Internal calculation + -analytic -8.6448147E+2 -1.3949607E-1 4.8173734E+4 3.1423274E+2 -2.8441186E+6 + #References = LogK/DGf: 84bus/plu; DHf/DHr: Internal calculation; S°: 84bus/plu; Cp: 06bla/ign; V°: 78hel/del; + +Sudoite +Mg2Al4Si3O10(OH)8 + 16.000H+ = 4.000Al+3 + 2.000Mg+2 + 3.000H4SiO4 + 6.000H2O + log_k 37.957 + delta_h -523.893 #kJ/mol #05vid/par + -analytic -3.8039833E+3 -5.6366499E-1 2.3506768E+5 1.3575717E+3 -1.2235862E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05vid/par; S°: 05vid/par; Cp: 05vid/par; V°: 05vid/par; + +Sudoite(Fe) +Fe2Al4Si3O10(OH)8 + 16.000H+ = 4.000Al+3 + 2.000Fe+2 + 3.000H4SiO4 + 6.000H2O + log_k 36.169 + delta_h -512.393 #kJ/mol #98hol/pow + -analytic -3.7175132E+3 -5.5966294E-1 2.2968738E+5 1.32784E+3 -1.204357E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98hol/pow; S°: 98hol/pow; Cp: 98hol/pow; V°: 98hol/pow; + +Svanbergite +SrAl3(PO4)(SO4)(OH)6 + 8.000H+ = 3.000Al+3 + 1.000H2PO4- + 1.000SO4-2 + 1.000Sr+2 + 6.000H2O + log_k 7.747 + delta_h -301.843 #kJ/mol #Internal calculation + -analytic -3.8171949E+3 -5.9863034E-1 2.1835867E+5 1.3746361E+3 -1.1591927E+7 + #References = LogK/DGf: 04gab/vie; DHf/DHr: Internal calculation; S°: 04gab/vie; Cp: 04gab/vie; V°: 04gab/vie; + +Sylvite +KCl = 1.000Cl- + 1.000K+ + log_k 0.872 + delta_h 17.460 #kJ/mol #98cha + -analytic -6.8750501E+2 -1.1145941E-1 3.7309485E+4 2.5158262E+2 -2.3159492E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 78hel/del, 98cha; Cp: 98cha; V°: 78hel/del; + +Symplesite +Fe3(AsO4)2:8H2O + 4.000H+ = 2.000H2AsO4- + 3.000Fe+2 + 8.000H2O + log_k -1.562 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Syngenite +K2Ca(SO4)2:6H2O = 1.000Ca+2 + 2.000K+ + 2.000SO4-2 + 6.000H2O + log_k -7.444 + #References = LogK/DGf: 84har/mol; + #References = LogK/DGf: 84har/mol; V°: 63wyc; + +Szomolnokite +FeSO4:H2O = 1.000Fe+2 + 1.000SO4-2 + 1.000H2O + log_k -1.657 + delta_h -41.470 #kJ/mol #02hem/sea + -analytic -1.71659E+3 -2.6444535E-1 9.6029771E+4 6.1988501E+2 -5.5267753E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: 95rob/hem; + +Tachyhydrite +Mg2CaCl6:12H2O = 1.000Ca+2 + 6.000Cl- + 2.000Mg+2 + 12.000H2O + log_k 17.392 + #References = LogK/DGf: 84har/mol; + #References = LogK/DGf: 84har/mol; V°: 63wyc; + +Talc +Mg3Si4O10(OH)2 + 6.000H+ + 4.000H2O = 3.000Mg+2 + 4.000H4SiO4 + log_k 24.932 + delta_h -201.024 #kJ/mol #01kal/mar + -analytic -2.4241826E+3 -3.2073548E-1 1.5435753E+5 8.6054525E+2 -9.0972202E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 01kal/mar; S°: 63rob/sto; Cp: 79kru/rob; V°: 78hel/del; + +Tarbuttite +Zn2(PO4)OH + 3.000H+ = 1.000H2PO4- + 2.000Zn+2 + 1.000H2O + log_k 8.240 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: 63wyc; + +Tenorite +CuO + 2.000H+ = 1.000Cu+2 + 1.000H2O + log_k 7.641 + delta_h -64.396 #kJ/mol #Internal calculation + -analytic -3.3656488E+2 -5.1335422E-2 2.073181E+4 1.2139698E+2 -9.25576E+5 + #References = LogK/DGf: 07pow/bro; DHf/DHr: Internal calculation; S°: 98cha; Cp: 98cha; V°: 84pan; + +Thaumasite +CaSiO3CaSO4CaCO3:15H2O + 3.000H+ = 1.000HCO3- + 3.000Ca+2 + 1.000SO4-2 + 1.000H4SiO4 + 14.000H2O + log_k 10.314 + delta_h -6.676 #kJ/mol #Internal calculation + -analytic -3.0528975E+3 -4.6537E-1 1.6935031E+5 1.1096389E+3 -9.9357013E+6 + #References = LogK/DGf: 10bbla/bou; DHf/DHr: Internal calculation; S°: 08sch/lot; Cp: 08sch/lot; V°: 10bbla/bou; + +Thenardite +Na2SO4 = 2.000Na+ + 1.000SO4-2 + log_k -0.340 + delta_h -2.461 #kJ/mol #98cha + -analytic -1.6163229E+3 -2.5323852E-1 8.9802804E+4 5.8641201E+2 -5.4004694E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 95rob/hem; + +Thermonatrite +Na2CO3:H2O + 1.000H+ = 1.000HCO3- + 2.000Na+ + 1.000H2O + log_k 10.808 + delta_h -26.740 #kJ/mol #82van + -analytic -8.5085649E+2 -1.2741559E-1 4.8473539E+4 3.1022149E+2 -2.7157318E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 82van; S°: Internal calculation; Cp: 82van; V°: 95rob/hem; + +Thorianite +ThO2 + 4.000H+ = 1.000Th+4 + 2.000H2O + log_k 1.762 + delta_h -113.777 #kJ/mol #89cox/wag + -analytic -5.6583558E+2 -9.2404587E-2 3.2187789E+4 2.0247106E+2 -1.2277684E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 91kna/kub; V°: 95rob/hem; + +Titanite +CaTiSiO5 + 2.000H+ + 3.000H2O = 1.000Ca+2 + 1.000H4SiO4 + 1.000Ti(OH)4 + log_k 0.987 + delta_h -60.702 #kJ/mol #Internal calculation + -analytic -1.1182222E+3 -1.2215084E-1 6.4584624E+4 3.9390971E+2 -3.1728605E+6 + #References = LogK/DGf: 78rob/hem,92cjoh; DHf/DHr: Internal calculation; S°: 78rob/hem,92cjoh; Cp: 78rob/hem,92cjoh; V°: 78rob/hem,92cjoh; + +Tl(OH)3 +Tl(OH)3 + 3.000H+ = 1.000Tl+3 + 3.000H2O + log_k -1.817 + #References = LogK/DGf: 52lat; + #References = LogK/DGf: 52lat; V°: Default value; + +Tl2CO3 +Tl2CO3 + 1.000H+ = 1.000HCO3- + 2.000Tl+ + log_k 6.531 + delta_h 20.627 #kJ/mol #84pan/stu + -analytic -7.2445801E+2 -1.1510541E-1 3.9838967E+4 2.6655188E+2 -2.4782051E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 84pan/stu; V°: 84pan/stu; + +Tl2O +Tl2O + 2.000H+ = 2.000Tl+ + 1.000H2O + log_k 27.771 + delta_h -106.097 #kJ/mol #84pan/stu + -analytic -1.5896535E+2 -2.1453453E-2 1.5819395E+4 5.9637349E+1 -6.6619937E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 84pan/stu; V°: 84pan/stu; + +Tl2O3 +Tl2O3 + 6.000H+ = 2.000Tl+3 + 3.000H2O + log_k -5.204 + delta_h -69.882 #kJ/mol #84pan/stu + -analytic -8.4542229E+2 -1.3480133E-1 4.4570052E+4 3.0451378E+2 -2.0070973E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 84pan/stu; V°: 84pan/stu; + +Tl2S +Tl2S + 1.000H+ = 1.000HS- + 2.000Tl+ + log_k -7.145 + delta_h 86.447 #kJ/mol #84pan/stu + -analytic -7.7798985E+2 -1.2228106E-1 3.9977646E+4 2.8460764E+2 -2.758022E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 84pan/stu; V°: 84pan/stu; + +Tl2SO4 +Tl2SO4 = 1.000SO4-2 + 2.000Tl+ + log_k -3.841 + delta_h 33.555 #kJ/mol #84pan/stu + -analytic -1.4949765E+3 -2.3643296E-1 8.253568E+4 5.4293922E+2 -5.2150211E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 84pan/stu; S°: 84pan/stu; Cp: 84pan/stu; V°: 84pan/stu; + +TlOH +TlOH + 1.000H+ = 1.000Tl+ + 1.000H2O + log_k 12.899 + delta_h -41.580 #kJ/mol #82wag/eva + -analytic -8.6203605E+1 -9.6627866E-3 7.6975327E+3 3.2277779E+1 -3.2919952E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; Cp: 82wag/eva; V°: 17abla; + +Tobermorite(11A) +Ca5Si6H11O22.5 + 10.000H+ + 1.500H2O = 5.000Ca+2 + 6.000H4SiO4 + log_k 65.578 + delta_h -358.501 #kJ/mol #00zue/feh + -analytic -3.473201E+3 -4.5588943E-1 2.2749211E+5 1.2371653E+3 -1.3297952E+7 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 00zue/feh; S°: Internal calculation; Cp: 10abla/bou; V°: 00mer/bon; + +Tobermorite(14A) +Ca5Si6H21O27.5 + 10.000H+ = 5.000Ca+2 + 6.000H4SiO4 + 3.500H2O + log_k 62.944 + delta_h -293.421 #kJ/mol #10abla/bou + -analytic -3.4830146E+3 -4.4941621E-1 2.246166E+5 1.2426661E+3 -1.3183989E+7 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 10abla/bou; + +Tremolite +(Ca2Mg5)Si8O22(OH)2 + 14.000H+ + 8.000H2O = 2.000Ca+2 + 5.000Mg+2 + 8.000H4SiO4 + log_k 67.281 + delta_h -502.247 #kJ/mol #95rob/hem + -analytic -5.0977019E+3 -6.8545317E-1 3.2680746E+5 1.8129659E+3 -1.8919407E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 95rob/hem; S°: 95rob/hem; Cp: 95rob/hem; V°: 78hel/del,92ajoh; + +Troilite +FeS + 1.000H+ = 1.000Fe+2 + 1.000HS- + log_k -3.874 + delta_h -6.179 #kJ/mol #05wal/pel + -analytic -1.1310855E+3 -1.8225687E-1 6.1072624E+4 4.1080902E+2 -3.5386157E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05wal/pel; S°: 05wal/pel; Cp: 05wal/pel; V°: 63wyc; + +Trona(K) +K2NaH(CO3)2:2H2O + 1.000H+ = 2.000HCO3- + 2.000K+ + 1.000Na+ + 2.000H2O + log_k 11.556 + #References = LogK/DGf: 84har/mol; + #References = LogK/DGf: 84har/mol; V°: Default value; + +Trona(Na) +Na3H(CO3)2:2H2O + 1.000H+ = 2.000HCO3- + 3.000Na+ + 2.000H2O + log_k 9.276 + delta_h 9.560 #kJ/mol #82van + -analytic -1.5651037E+3 -2.3608538E-1 8.5975659E+4 5.7087653E+2 -4.9950918E+6 + #References = LogK/DGf: 84har/mol; DHf/DHr: 82van; S°: Internal calculation; Cp: 82van; V°: 95rob/hem; + +Truscottite +Ca7Si12O29(OH)4:H2O + 14.000H+ + 14.000H2O = 7.000Ca+2 + 12.000H4SiO4 + log_k 77.134 + delta_h -451.092 #kJ/mol #10abla/bou + -analytic -6.0499789E+3 -7.7969416E-1 3.9492302E+5 2.1453496E+3 -2.4314793E+7 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 10abla/bou; S°: Internal calculation; Cp: 10abla/bou; V°: 95ant/bid; + +Tsumebite +Pb2Cu(PO4)(SO4)OH + 3.000H+ = 1.000Cu+2 + 1.000H2PO4- + 2.000Pb+2 + 1.000SO4-2 + 1.000H2O + log_k -66.023 + #References = LogK/DGf: 78ric/nri; + #References = LogK/DGf: 78ric/nri; V°: 63wyc; + +U3O8 +U3O8 + 4.000H+ = 2.000UO2+ + 1.000UO2+2 + 2.000H2O + log_k -3.596 + delta_h -66.279 #kJ/mol #89cox/wag + -analytic -6.3791854E+2 -1.064687E-1 3.7678137E+4 2.2772712E+2 -2.115901E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89bar/sau; V°: 95rob/hem; + +Ulvospinel +Fe2TiO4 + 4.000H+ = 2.000Fe+2 + 1.000Ti(OH)4 + log_k 16.405 + delta_h -201.464 #kJ/mol #Internal calculation + -analytic -1.1197988E+3 -1.3358889E-1 6.8782645E+4 3.9491461E+2 -2.8317245E+6 + #References = LogK/DGf: 95rob/hem; DHf/DHr: Internal calculation; S°: 95rob/hem; Cp: 95rob/hem; V°: 95rob/hem; + +UO3(gamma) +UO3 + 2.000H+ = 1.000UO2+2 + 1.000H2O + log_k 7.712 + delta_h -81.129 #kJ/mol #89cox/wag + -analytic -2.269251E+2 -3.9352914E-2 1.4461672E+4 8.2058913E+1 -4.6082093E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 95rob/hem; + +Uraninite +UO2 + 4.000H+ = 1.000U+4 + 2.000H2O + log_k -4.839 + delta_h -77.857 #kJ/mol #Internal calculation + -analytic -5.6919348E+2 -9.2992713E-2 3.0455139E+4 2.0361233E+2 -1.2349132E+6 + #References = LogK/DGf: 97csho/sas; DHf/DHr: Internal calculation; S°: 97csho/sas; Cp: 97csho/sas; V°: 95rob/hem; + +Valentinite +Sb2O3 + 3.000H2O = 2.000Sb(OH)3 + log_k -8.516 + delta_h 57.242 #kJ/mol #Internal calculation + -analytic 1.8630582E+2 1.7323698E-2 -1.7580045E+4 -6.245816E+1 1.2023398E+6 + #References = LogK/DGf: 03zot/shi; DHf/DHr: Internal calculation; S°: 03zot/shi; Cp: 03zot/shi; V°: 03zot/shi; + +Variscite +AlPO4:2H2O + 2.000H+ = 1.000Al+3 + 1.000H2PO4- + 2.000H2O + log_k -2.158 + delta_h -59.250 #kJ/mol #Internal calculation + -analytic -1.069096E+3 -1.7322356E-1 5.9751042E+4 3.8601185E+2 -3.2874639E+6 + #References = LogK/DGf: 74nau/ryz; DHf/DHr: Internal calculation; S°: 66ega/wak; Cp: 74nau/ryz; V°: 63wyc; + +Vaterite +CaCO3 + 1.000H+ = 1.000HCO3- + 1.000Ca+2 + log_k 2.427 + delta_h -29.630 #kJ/mol #87gar/par + -analytic -8.8571443E+2 -1.3868709E-1 4.9073483E+4 3.2145911E+2 -2.7141083E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 87gar/par; S°: 87gar/par; V°: 95rob/hem; + +VermiculiteSO +Ca0.445(Si2.778Al1.222)(Al0.216Mg2.475Fe0.254)O10(OH)2 + 10.888H+ = 1.438Al+3 + 0.445Ca+2 + 0.226Fe+3 + 2.475Mg+2 + 2.778H4SiO4 + 0.028Fe+2 + 0.888H2O + log_k 45.904 + delta_h -457.396 #kJ/mol #13gai/bla + -analytic -2.8715623E+3 -4.1270713E-1 1.8439849E+5 1.0227505E+3 -9.6618206E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 13gai/bla; S°: 13gai/bla; Cp: 13gai/bla; V°: 13gai/bla; + +Vermiculite(Ca) +Ca0.43Mg3.00Si3.14Al0.86O10(OH)2 + 9.440H+ + 0.560H2O = 0.860Al+3 + 0.430Ca+2 + 3.000Mg+2 + 3.140H4SiO4 + log_k 39.563 + delta_h -370.212 #kJ/mol #15bla/vie + -analytic -2.7557327E+3 -3.7804175E-1 1.7755183E+5 9.7871075E+2 -9.7123719E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Vermiculite(K) +K0.86Mg3.00Si3.14Al0.86O10(OH)2 + 9.440H+ + 0.560H2O = 0.860Al+3 + 0.860K+ + 3.000Mg+2 + 3.140H4SiO4 + log_k 37.461 + delta_h -328.213 #kJ/mol #15bla/vie + -analytic -2.6971221E+3 -3.6798347E-1 1.7277164E+5 9.5883004E+2 -9.5777409E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Vermiculite(Mg) +Mg0.43Mg3.00Si3.14Al0.86O10(OH)2 + 9.440H+ + 0.560H2O = 0.860Al+3 + 3.430Mg+2 + 3.140H4SiO4 + log_k 38.058 + delta_h -372.482 #kJ/mol #15bla/vie + -analytic -2.7903207E+3 -3.8203185E-1 1.7949836E+5 9.9037974E+2 -9.8128256E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Vermiculite(Na) +Na0.86Mg3.00Si3.14Al0.86O10(OH)2 + 9.440H+ + 0.560H2O = 0.860Al+3 + 3.000Mg+2 + 0.860Na+ + 3.140H4SiO4 + log_k 38.405 + delta_h -348.215 #kJ/mol #15bla/vie + -analytic -2.7525898E+3 -3.7392402E-1 1.7669205E+5 9.7768226E+2 -9.7212455E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 15bla/vie; S°: 15bla/vie; Cp: 15bla/vie; V°: 15bla/vie; + +Vivianite +Fe3(PO4)2:8H2O + 4.000H+ = 3.000Fe+2 + 2.000H2PO4- + 8.000H2O + log_k -3.272 + #References = LogK/DGf: 94alb/tom; + #References = LogK/DGf: 94alb/tom; V°: 63wyc; + +Voltaite +K2Fe9(SO4)12:18H2O = 5.000Fe+2 + 2.000K+ + 12.000SO4-2 + 4.000Fe+3 + 18.000H2O + log_k -38.234 + delta_h -347.300 #kJ/mol #02hem/sea + -analytic -2.1081148E+4 -3.2380273E+0 1.1674091E+6 7.6171622E+3 -6.7145558E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 02hem/sea; S°: 02hem/sea; V°: Default value; + +Vysotskite +PdS + 1.000H+ = 1.000Pd+2 + 1.000HS- + log_k -44.806 + delta_h 232.566 #kJ/mol #Internal calculation + -analytic -9.6498826E+2 -1.552161E-1 3.9896683E+4 3.5036221E+2 -3.0492371E+6 + #References = LogK/DGf: 98sas/sho; DHf/DHr: Internal calculation; S°: 98sas/sho; Cp: 98sas/sho; V°: 98sas/sho; + +Wairakite +Ca(Al2Si4)O12:2H2O + 8.000H+ + 2.000H2O = 2.000Al+3 + 1.000Ca+2 + 4.000H4SiO4 + log_k 14.444 + delta_h -236.884 #kJ/mol #96kis/nav + -analytic -2.659569E+3 -3.7206038E-1 1.6652132E+5 9.4388262E+2 -9.7025546E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 96kis/nav; S°: 96kis/nav; Cp: 07neu/wan; V°: 97coo/alb; + +Wavellite +Al3(PO4)2(OH)3:5H2O + 7.000H+ = 3.000Al+3 + 2.000H2PO4- + 8.000H2O + log_k 12.157 + #References = LogK/DGf: 79vie/tar; + #References = LogK/DGf: 79vie/tar; V°: 63wyc; + +Waylandite +BiAl3(PO4)2(OH)6 + 10.000H+ = 3.000Al+3 + 1.000Bi+3 + 2.000H2PO4- + 6.000H2O + log_k 10.927 + #References = LogK/DGf: 04gab/vie; + #References = LogK/DGf: 04gab/vie; V°: Default value; + +Weillite +CaHAsO4 + 1.000H+ = 1.000H2AsO4- + 1.000Ca+2 + log_k 2.360 + #References = LogK/DGf: 01gas/aza; + #References = LogK/DGf: 01gas/aza; V°: 00bla/bid; + +Westerveldite +FeAs + 2.000H+ + 0.500H2O = 1.000AsH3 + 1.000Fe+2 + 0.250O2 + log_k -30.680 + delta_h 161.563 #kJ/mol #Internal calculation + -analytic -1.3332249E+2 -2.0499916E-2 -3.2509983E+3 4.8822128E+1 -1.0207523E+5 + #References = LogK/DGf: 08per/pok; DHf/DHr: Internal calculation; S°: 08per/pok; Cp: 08per/pok; V°: 08per/pok; + +Whitlockite(high) +Ca3(PO4)2 + 4.000H+ = 3.000Ca+2 + 2.000H2PO4- + log_k 10.120 + delta_h -124.730 #kJ/mol #Internal calculation + -analytic -1.9939171E+3 -3.2961925E-1 1.1275179E+5 7.2498167E+2 -6.2028155E+6 + #References = LogK/DGf: 84nan; DHf/DHr: Internal calculation; S°: 84nan; Cp: 60kel; V°: 95rob/hem; + +Whitlockite(low) +Ca3(PO4)2 + 4.000H+ = 3.000Ca+2 + 2.000H2PO4- + log_k 8.393 + delta_h -113.380 #kJ/mol #71par/wag + -analytic -1.987741E+3 -3.2533142E-1 1.1250341E+5 7.2185701E+2 -6.2576605E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 71par/wag; S°: 71par/wag; Cp: 60kel; V°: 95rob/hem; + +Wollastonite +CaSiO3 + 2.000H+ + 1.000H2O = 1.000Ca+2 + 1.000H4SiO4 + log_k 14.047 + delta_h -85.986 #kJ/mol #78hel/del,92ajoh + -analytic -6.3184784E+2 -8.6944016E-2 4.1722732E+4 2.2563038E+2 -2.3494013E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 78hel/del,92ajoh; S°: 78hel/del,92ajoh; Cp: 78hel/del,92ajoh; V°: 78hel/del,92ajoh; + +Woodhouseite +CaAl3(PO4)(SO4)(OH)6 + 8.000H+ = 3.000Al+3 + 1.000Ca+2 + 1.000H2PO4- + 1.000SO4-2 + 6.000H2O + log_k 8.893 + #References = LogK/DGf: 04gab/vie; + #References = LogK/DGf: 04gab/vie; V°: Default value; + +Wurtzite +ZnS + 1.000H+ = 1.000HS- + 1.000Zn+2 + log_k -9.198 + delta_h 22.250 #kJ/mol #Internal calculation + -analytic -9.7140397E+2 -1.5442373E-1 5.1494768E+4 3.5177355E+2 -3.1030426E+6 + #References = LogK/DGf: 78hel/del; DHf/DHr: Internal calculation; S°: 78hel/del; Cp: 78hel/del; V°: 78hel/del; + +Wustite +Fe0.947O + 2.000H+ = 0.841Fe+2 + 0.106Fe+3 + 1.000H2O + log_k 12.240 + delta_h -100.444 #kJ/mol #98cha + -analytic -3.339745E+2 -5.2002139E-2 2.2588799E+4 1.1992389E+2 -9.5903287E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 95rob/hem; + +Xonotlite +Ca6Si6O17(OH)2 + 12.000H+ + 5.000H2O = 6.000Ca+2 + 6.000H4SiO4 + log_k 91.335 + delta_h -559.866 #kJ/mol #56new + -analytic -3.8251338E+3 -5.1722865E-1 2.5680809E+5 1.3628531E+3 -1.448512E+7 + #References = LogK/DGf: 10abla/bou; DHf/DHr: 56new; S°: Internal calculation; Cp: 10abla/bou; V°: 56den/tay; + +Yavapaiite +KFe(SO4)2 = 1.000Fe+3 + 1.000K+ + 2.000SO4-2 + log_k -5.569 + delta_h -77.020 #kJ/mol #05for/dro + -analytic -3.3189727E+3 -5.2021275E-1 1.8590158E+5 1.19909E+3 -1.0852279E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 05for/dro; S°: 05for/dro; V°: 90rob/cam; + +Zairite +BiFe3(PO4)2(OH)6 + 10.000H+ = 1.000Bi+3 + 3.000Fe+3 + 2.000H2PO4- + 6.000H2O + log_k -3.680 + #References = LogK/DGf: 04gab/vie; + #References = LogK/DGf: 04gab/vie; V°: Default value; + +ZeoliteP(Ca) +Ca2Al4Si4O16:9H2O + 16.000H+ = 4.000Al+3 + 2.000Ca+2 + 4.000H4SiO4 + 9.000H2O + log_k 45.159 + delta_h -527.740 #kJ/mol #10bbla/bou + -analytic -3.9631092E+3 -5.6691115E-1 2.5021425E+5 1.4103537E+3 -1.349029E+7 + #References = LogK/DGf: 08bla; DHf/DHr: 10bbla/bou; S°: Internal calculation; Cp: 10vie; V°: 97coo/alb; + +Zincite +ZnO + 2.000H+ = 1.000Zn+2 + 1.000H2O + log_k 11.193 + delta_h -88.728 #kJ/mol #13pow/bro + -analytic -3.4633277E+2 -5.231005E-2 2.2726463E+4 1.2447389E+2 -9.8716955E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 13pow/bro; S°: 89cox/wag; Cp: 95rob/hem; V°: 95rob/hem; + +Zn3(PO4)2 +Zn3(PO4)2 + 4.000H+ = 2.000H2PO4- + 3.000Zn+2 + log_k 14.468 + delta_h -165.756 #kJ/mol #84vie/tar, after 74avol/yag + -analytic -2.3046635E+3 -3.5529587E-1 1.3201826E+5 8.3298135E+2 -7.0124985E+6 + #References = LogK/DGf: 84vie/tar,after 78yag; DHf/DHr: 84vie/tar, after 74avol/yag; S°: Internal calculation; V°: Default value; + +Zn3(PO4)2:2H2O +Zn3(PO4)2:2H2O + 4.000H+ = 2.000H2PO4- + 3.000Zn+2 + 2.000H2O + log_k 8.230 + delta_h -120.716 #kJ/mol #84vie/tar, after 78yag + -analytic -2.3562013E+3 -3.5545285E-1 1.3202018E+5 8.5130184E+2 -7.0118601E+6 + #References = LogK/DGf: 84vie/tar,after 78yag; DHf/DHr: 84vie/tar, after 78yag; S°: Internal calculation; V°: Default value; + +Zn3(PO4)2:H2O +Zn3(PO4)2:H2O + 4.000H+ = 2.000H2PO4- + 3.000Zn+2 + 1.000H2O + log_k 10.902 + delta_h -139.486 #kJ/mol #84vie/tar, after 78yag + -analytic -2.3302222E+3 -3.5537436E-1 1.3182335E+5 8.4214159E+2 -7.0121793E+6 + #References = LogK/DGf: 84vie/tar,after 78yag; DHf/DHr: 84vie/tar, after 78yag; S°: Internal calculation; V°: Default value; + +Zn5(PO4)3Cl +Zn5(PO4)3Cl + 6.000H+ = 1.000Cl- + 3.000H2PO4- + 5.000Zn+2 + log_k 24.843 + #References = LogK/DGf: 76nri; + #References = LogK/DGf: 76nri; V°: Default value; + +Zn5(PO4)3OH +Zn5(PO4)3OH + 7.000H+ = 3.000H2PO4- + 5.000Zn+2 + 1.000H2O + log_k 13.177 + #References = LogK/DGf: 84nri; + #References = LogK/DGf: 84nri; V°: Default value; + +ZnHPO4 +ZnHPO4 + 1.000H+ = 1.000H2PO4- + 1.000Zn+2 + log_k -2.333 + delta_h -80.033 #kJ/mol #Internal calculation + -analytic -9.9029332E+2 -1.5077953E-1 5.670674E+4 3.5415923E+2 -2.9889615E+6 + #References = LogK/DGf: 06pia/bod; DHf/DHr: Internal calculation; S°: 78hel/del,92ajoh; V°: Default value; + +ZnSiO3glass +ZnSiO3 + 2.000H+ + 1.000H2O = 1.000H4SiO4 + 1.000Zn+2 + log_k 1.758 + delta_h -89.311 #kJ/mol #Internal calculation + -analytic -7.6264982E+2 -9.6666895E-2 4.8514609E+4 2.6693933E+2 -2.668003E+6 + #References = LogK/DGf: 92plo/wic; DHf/DHr: Internal calculation; S°: 95rob/hem; V°: Default value; + +Zoisite +Ca2Al3Si3O12(OH) + 13.000H+ = 3.000Al+3 + 2.000Ca+2 + 3.000H4SiO4 + 1.000H2O + log_k 43.848 + delta_h -485.113 #kJ/mol #01sme/fra + -analytic -3.1722373E+3 -4.6912132E-1 2.0150433E+5 1.1315082E+3 -1.0643978E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 01sme/fra; S°: 04got; Cp: 04got; V°: 04got; + +Actinolite +Ca2(Mg2.25Fe2.5Al0.25)(Si7.75Al0.25)O22(OH)2 + 15.000H+ + 7.000H2O = 0.500Al+3 + 2.000Ca+2 + 2.500Fe+2 + 2.250Mg+2 + 7.750H4SiO4 + log_k 7.128 + delta_h -181.662 #kJ/mol #19bla/lac + -analytic -5.0954182E+3 -6.949504E-1 3.0825312E+5 1.8133351E+3 -1.8767155E+7 + #References = LogK/DGf: Internal calculation; DHf/DHr: 19bla/lac; S°: 19bla/lac; Cp: 19bla/lac; V°: 19bla/lac; + +Zn(OH)2_e +Zn(OH)2 + 2.000H+ = 1.000Zn+2 + 2.000H2O + log_k 11.382 + delta_h -100.000 #kJ/mol #13pow/bro + -analytic -4.0154128E+2 -5.3893789E-2 2.5885353E+4 1.4298338E+2 -1.0339371E+6 + #References = LogK/DGf: 13pow/bro; DHf/DHr: 13pow/bro; S°: Internal calculation; V°: Default value; + +Zn(OH)2_b1 +Zn(OH)2 + 2.000H+ = 1.000Zn+2 + 2.000H2O + log_k 11.722 + #References = LogK/DGf: 13pow/bro; + #References = LogK/DGf: 13pow/bro; V°: Default value; + +Zn(OH)2_b2 +Zn(OH)2 + 2.000H+ = 1.000Zn+2 + 2.000H2O + log_k 11.762 + #References = LogK/DGf: 13pow/bro; + #References = LogK/DGf: 13pow/bro; V°: Default value; + +Zn(OH)2_g +Zn(OH)2 + 2.000H+ = 1.000Zn+2 + 2.000H2O + log_k 11.702 + #References = LogK/DGf: 13pow/bro; + #References = LogK/DGf: 13pow/bro; V°: Default value; + +Zn(OH)2_d +Zn(OH)2 + 2.000H+ = 1.000Zn+2 + 2.000H2O + log_k 11.812 + #References = LogK/DGf: 13pow/bro; + #References = LogK/DGf: 13pow/bro; V°: Default value; + +Hydrozincite +Zn5(OH)6(CO3)2 + 8.000H+ = 2.000HCO3- + 5.000Zn+2 + 6.000H2O + log_k 26.856 + delta_h -277.767 #kJ/mol #13pow/bro + -analytic -2.9831904E+3 -4.658426E-1 1.7180254E+5 1.0796095E+3 -8.7750572E+6 + #References = LogK/DGf: 13pow/bro; DHf/DHr: 13pow/bro; S°: Internal calculation; Cp: 01pre/gam; V°: 63wyc; + +Hydrozincite(mc) +Zn5(OH)6(CO3)2 + 8.000H+ = 2.000HCO3- + 5.000Zn+2 + 6.000H2O + log_k 29.706 + delta_h -277.767 #kJ/mol #13pow/bro + -analytic -2.9803404E+3 -4.658426E-1 1.7180254E+5 1.0796095E+3 -8.7750572E+6 + #References = LogK/DGf: 13pow/bro; DHf/DHr: 13pow/bro; S°: Internal calculation; Cp: 01pre/gam; V°: 63wyc; + +Hopeite(para) +Zn3(PO4)2:4H2O + 4.000H+ = 2.000H2PO4- + 3.000Zn+2 + 4.000H2O + log_k 10.208 + delta_h -130.926 #kJ/mol #84vie/tar + -analytic -2.3043984E+3 -3.3859121E-1 1.2947956E+5 8.3124079E+2 -6.7177024E+6 + #References = LogK/DGf: 84vie/tar; DHf/DHr: 84vie/tar; S°: Internal calculation; V°: 63wyc; + + + + +# PMATCH GASES + +Ar(g) +Ar = 1.000Ar + log_k -2.853 + delta_h -12.011 #kJ/mol #Internal calculation + -analytic 1.0247144E+2 2.1560163E-2 -6.0959431E+3 -3.9305133E+1 5.2903083E+5 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig; + +Br2(g) +Br2 + 2.500O2 + 1.000H2O = 2.000BrO3- + 2.000H+ + log_k -40.272 + delta_h 151.078 #kJ/mol #89cox/wag + -analytic -1.4934932E+3 -2.4330708E-1 7.9796062E+4 5.3553448E+2 -5.9575741E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +CH4(g) +CH4 = 1.000CH4 + log_k -2.852 + delta_h -13.033 #kJ/mol #98cha + -analytic 2.1637472E+2 3.7708343E-2 -1.3407085E+4 -7.9787987E+1 1.0603213E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 98cha; S°: 98cha; Cp: 98cha; V°: 18sig; + +Cl2(g) +Cl2 + 1.500O2 + 1.000H2O = 2.000ClO2- + 2.000H+ + log_k -43.202 + delta_h 170.910 #kJ/mol #By convention + -analytic -1.4601846E+3 -2.3497967E-1 7.4365808E+4 5.2470839E+2 -5.3993088E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +CO(g) +CO = 1.000CO + log_k -3.028 + delta_h -10.429 #kJ/mol #89cox/wag + -analytic 2.0392287E+2 3.3602805E-2 -1.3511248E+4 -7.4398193E+1 1.1059156E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig; + +CO2(g) +CO2 + 1.000H2O = 1.000HCO3- + 1.000H+ + log_k -7.821 + delta_h -10.590 #kJ/mol #89cox/wag + -analytic -5.7507055E+2 -9.3141147E-2 3.1611113E+4 2.061746E+2 -1.8818659E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig; + +F2(g) +F2 + 1.000H2O = 2.000F- + 0.500O2 + 2.000H+ + log_k 55.651 + delta_h -390.937 #kJ/mol #By convention + -analytic -1.2945503E+3 -2.073214E-1 8.9896765E+4 4.6733048E+2 -4.0784041E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +H2(g) +H2 + 0.500O2 = 1.000H2O + log_k 43.001 + delta_h -279.763 #kJ/mol #By convention + -analytic -9.7000832E+1 -1.3278572E-2 2.0554694E+4 3.2310915E+1 -4.3832674E+5 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig; + +H2O(g) +H2O = 1.000H2O + log_k 1.506 + delta_h -44.004 #kJ/mol #89cox/wag + -analytic -2.3213898E+1 -4.7007593E-4 3.0569287E+3 5.9253123E+0 -4.8803037E+3 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +H2S(g) +H2S = 1.000HS- + 1.000H+ + log_k -7.998 + delta_h 4.300 #kJ/mol #89cox/wag + -analytic -7.7127715E+2 -1.2255518E-1 4.1397856E+4 2.7827756E+2 -2.4543375E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig; + +HCl(g) +HCl = 1.000Cl- + 1.000H+ + log_k 6.299 + delta_h -74.770 #kJ/mol #89cox/wag + -analytic -6.3720253E+2 -1.0269569E-1 3.8570655E+4 2.2966638E+2 -2.0926463E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +He(g) +He = 1.000He + log_k -3.409 + delta_h -0.634 #kJ/mol #By convention + -analytic 1.0815628E+2 2.2564863E-2 -6.7331757E+3 -4.1022233E+1 5.1535315E+5 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +Hg(CH3)2(g) +Hg(CH3)2 + 2.000H+ = 1.000Hg+2 + 2.000CH4 + log_k 8.824 + delta_h -99.993 #kJ/mol #82wag/eva + -analytic 1.1863116E+2 2.4722443E-2 -6.5144924E+3 -4.4108004E+1 1.2279784E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 82wag/eva; S°: 82wag/eva; Cp: 82wag/eva; V°: Default value; + +Hg(g) +Hg = 1.000Hg + log_k -0.918 + delta_h -48.877 #kJ/mol #89cox/wag + -analytic 1.4728083E+2 2.7804157E-2 -1.0282255E+4 -5.4874827E+1 1.2251378E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +I2(g) +I2 + 2.500O2 + 1.000H2O = 2.000IO3- + 2.000H+ + log_k 13.953 + delta_h -188.798 #kJ/mol #89cox/wag + -analytic -1.574445E+3 -2.5535266E-1 1.0104771E+5 5.6345195E+2 -6.0989611E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +Kr(g) +Kr = 1.000Kr + log_k -2.599 + delta_h -15.265 #kJ/mol #By convention + -analytic 1.5418658E+2 2.7181652E-2 -1.0135989E+4 -5.6952629E+1 8.9175105E+5 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +N2(g) +N2 = 1.000N2 + log_k -3.181 + delta_h -10.374 #kJ/mol #By convention + -analytic 1.9129523E+2 3.2723886E-2 -1.2195873E+4 -7.0432157E+1 9.7360057E+5 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig; + +Ne(g) +Ne = 1.000Ne + log_k -3.340 + delta_h -3.645 #kJ/mol #By convention + -analytic 1.0930207E+2 2.2477932E-2 -6.8539283E+3 -4.1431746E+1 5.4794274E+5 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +NH3(g) +NH3 = 1.000NH3 + log_k 1.810 + delta_h -35.627 #kJ/mol #89cox/wag + -analytic -1.0678705E+2 -7.8888089E-3 8.4083244E+3 3.5264156E+1 -4.0102535E+5 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +O2(g) +O2 = 1.000O2 + log_k -2.893 + delta_h -12.134 #kJ/mol #By convention + -analytic 1.7801783E+2 3.0292392E-2 -1.1471729E+4 -6.5497059E+1 9.4241338E+5 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig; + +S2(g) +S2 + 2.000H2O = 2.000HS- + 1.000O2 + 2.000H+ + log_k -76.315 + delta_h 398.326 #kJ/mol #89cox/wag + -analytic -1.1105401E+3 -1.797198E-1 3.8238562E+4 4.0321915E+2 -3.3942654E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +SO2(g) +SO2 + 1.000H2O = 1.000SO3-2 + 2.000H+ + log_k -8.936 + delta_h -48.420 #kJ/mol #89cox/wag + -analytic -9.4894252E+2 -1.528595E-1 5.5815518E+4 3.3827315E+2 -3.4365885E+6 + #References = LogK/DGf: Internal calculation; DHf/DHr: 89cox/wag; S°: 89cox/wag; Cp: 89cox/wag; V°: 18sig; + +Xe(g) +Xe = 1.000Xe + log_k -2.358 + delta_h -18.860 #kJ/mol #By convention + -analytic 2.4653496E+2 3.8234446E-2 -1.6842452E+4 -8.8953639E+1 1.4495917E+6 + #References = S°: 89cox/wag; Cp: 89cox/wag; V°: Default value; + +References + +# 00bru/dur Bruno J. and Duro L. 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Waste Manag., 20, 135-148 +# 00deb/cas Deberdt S., Castet S., Dandurand J.L. and Harrichoury J.C., 2000. Potentiometric study of Gd- and Yb-acetate complexing in the temperature range 25-80C. Chemical Geology, Volume 167, Issues 1-2, 5 June 2000, Pages 75-88 +# 00gun/arn Gunnarson I., and Arnorsson S., 2000. Amorphous silica solubility and the thermodynamic properties of H4SiO4 in the range of 0 to 350C at Psat. Geochimica et Cosmochimica Acta, 64, p. 2295-2307. +# 00lyd Lyde D.R., 2000. CRC Handbook of Chemistry and Physics, 2000-200. CRC Press +# 00mer/bon Merlino, S., Bonaccorsi, E., and Armbruster, T., 2000, The real structure of clinotobermorite and tobermorite 9 A: OD character, polytypes, and structural relationships: European Journal of Mineralogy, v. 12, p. 411-429. +# 00per/pal Perkins R.B. and Palmer C.D., 2000. Solubility of Ca6[Al(OH)6]2(CrO4)3.26 H2O, the chromate analog of ettringite; 5-75C. Applied Geochem., 15, p. 1203-1218. +# 00pui Puigdomenech, I., 2000. 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Thermochimica Acta, 366, p. 1 6. +# 01ben/pal Benezeth P., Palmer D.A., and Wesolowski D.J., 2001. Aqueous high-temperature solubility studies. II. The solubility of boehmite at 0.03 m ionic strength as a function of temperature and pH as determined by in situ measurements. Geochimica et Cosmochimica Acta, 65, p. 2097-2111 +# 01fel/cho Felmy A. R., Cho H., Rustad J. R., and Mason M. J. (2001) An aqueous thermodynamic model for polymerized silica species to high ionic strength. Journal of Solution Chemistry 30(6), 509-525. +# 01fia/nav Fialips C.-I., Navrotsky A. and Petit S. (2001) - Crystal properties and energetics of synthetic kaolinite. American Mineralogist, 86, p. 304.311. +# 01fri/neu Fridriksson, T., Neuhoff, P. S., Arnorsson, S., and Bird, D. K., 2001, Geological constraints on the thermodynamic properties of the stilbite-stellerite solid solution in low-grade metabasalts. Geochimica Cosochimica Acta, v. 65, p. 3993-4008. +# 01gas/aza Gaskova O., Azaroual M., Piantone, P., Lassin A. (2001) - Arsenic behaviour in subsurface hydrogeochemical systems - A critical review of thermodynamic data forarsenic minerals and aqueous species - A compilation of arsenic surface complexation reactions. BRGM Report RP-51356-FR, 78 p. +# 01kal/mar Kahl W.A. and Maresch W.V., 2001. Enthalpies of formation of tremolite and talc by high-temperature solution calorimetry-a consistent picture. American Mineralogist, 86, p. 1345-1357 +# 01mer/vie Lionel Mercury, Philippe Vieillard, Yves Tardy, 2001. Thermodynamics of ice polymorphs and 'ice-like' water in hydrates and hydroxides. Applied Geochemistry, Volume 16, Issue 2, February 2001, Pages 161-181 +# 01per/hef Pererra N.W., Hefter G., and Sipos P.M., 2001. An Investigation of the Lead(II)-Hydroxide System. Inorg. Chem., 40, p. 3974-3978. +# 01per/pal Perkins R.B. and Palmer C.D., 2001. 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Experimental mineralogy, petrology and geochemistry annual seminar 2002, April 16-17, 2002, Moscow +# 02par/vid Parra, T., Vidal, O., and Agard, P., 2002, A thermodynamic model for fe-mg dioctahedral k white micas using data from phase-equilibrium experiments and natural pelitic assemblages: Contribution to Mineralogy and Petrology, v. 143, p. 706-732. +# 02wal/pre Wallner, H., Preis, W., Gamsjager, H., 2002. Solid-solute phase equilibria in aqueous solutions: XV [1]. Thermodynamic analysis of the solubility of nickel carbonates. Thermochimica acta 382, 289-296. +# 03ald/gan Alderighi, L., Gans, P., Midollini, S., Vacca, A., 2003. Co-ordination chemistry of the methylmercury(II) ion in aqueous solution: a thermodynamic investigation. Inorganica Chimica Acta 356, 8-18. +# 03alt/met Altamaier M., Metz V., Neck V., Muller R.and Fanghanel Th., 2003. Solid liquid equilibria of Mg(OH)2(cr) and Mg2(OH)3Cl.4H2O(cr) in the system Mg Na H OH Cl H2O at 25C. 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Document ANDRA, Collection Sciences et Techniques. +# 04chr Christov C., 2004. 'Pitzer ion-interaction parameters for Fe(II) and Fe(III) in the quinary {Na + K + Mg + Cl + SO4 + H2O} system at T = 298.15 K.' J. Chem. Thermod. 36: 223-235. +# 04ess/fos Essington M.E., Foss J.E. and Roh Y., 2004. The soil mineralogy of lead at Horace's Villa. Soil Sci. Soc. Am. J., 68, p. 979 993. +# 04eva Evans B. (2004) The serpentine multisystem revisited: Chrysotile is metastable, International Geology Review, 46, 479-506 +# 04fab/sax Fabrichnaya O., Saxena S.K., Richet P. and Westrum E.F. (Eds), 2004. Thermodynamic data, models, and phase diagrams in multicomponent oxide systems. ISBN 3-540-14018-2 Springer Verlag Berlin Heidelberg New York, 198 p. +# 04gab/vie Gaboreau S. and Vieillard Ph. (2004). Prediction of Gibbs free energies of formation of minerals of the alunite supergroup. Geochimica and Cosmochimica Acta, 68, 3307-3316 +# 04gar/muc Alain Garand, Alfonso Mucci. The solubility of fluorite as a function of ionic strength and solution composition at 25C and 1 atm total pressure. Marine Chemistry, Volume 91, Issues 1-4, 15 November 2004, Pages 27-35 +# 04got Gottschalk, M., 2004. Thermodynamic Properties of Zoisite, Clinozoisite and Epidote. Reviews in Mineralogy and Geochemistry 56, 83-124. +# 04loo/pas Loos D., Pasel C., Luckas M., Schmidt Klaus G., and Herbell J.D., 2004. Experimental investigation and modelling of the solubility of calcite and gypsum in aqueous systems at higher ionic strength. Fluid Phase Equilibria, 219, p. 219-229. +# 04maj/nav Majzlan, J., Navrotsky, A., Schwertmann, U. (2004) Thermodynamics of iron oxides: Part III. Enthalpies of formation and stability of ferrihydrite (~Fe(OH)3), schwertmannite (~FeO(OH)3/4(SO4)1/8), and e-Fe2O3. Geochimica et Cosmochimica Acta 68, 1049-1059 +# 04maj/ste Majzlan, J., Stevens, R., Boerio-Goates, J., Woodfield, B.F., Navrotsky, A., Burns, P.C., Crawford, M.K., Amos, T.G. (2004) Thermodynamic properties, low-temperature heat capacity anomalies, and single crystal X-ray refinement of hydronium jarosite, (H3O)Fe3(SO4)2(OH)6. Physics and Chemistry of Minerals 31, 518-531 +# 04neu/hov Neuhoff, P.S., Hovis, G.L., Balassone, G., and Stebbins, J.F., 2004, Thermodynamic properties of analcime solid solutions. American Journal of Science, v. 304, p. 21-66. +# 04roi Roine A., 2004. HSC Chemistry: v5.0, Outokompu Research Oy: Pori. +# 04smi/mar Smith R.M., and Martell A.E., 2004. NIST Critically Selected Stability Constants of Metals Complexes Database, V 8.0. National Institute of Standards and Technology (NIST); Texas A and M University. +# 04wan/li Wang T. and Li Z., 2004. Some thermodynamic properties of calcium chromate. J. Chem. Eng. Data, 49, p. 1300-1302. +# 04xu/app Xu, T, J. A. Apps, and K. Pruess, Numerical simulation of CO2 disposal by mineral trapping in deep aquifers, Applied Geochemistry, 19, 917-936, 2004 +# 05bes/app Bessinger, B. and Apps, J.A., 2005. The Hydrothermal Chemistry of Gold, Arsenic, Antimony, Mercury and Silver. Report LBNL-57395, 52 p. +# 05for/dro Forray, F.L., Drouet, C, Navrotsky, A. (2005) Thermochemistry of yavapaiite KFe(SO4)2: Formation and decomposition. Geochimica et Cosmochimica Acta 69(8), 2133-2140 +# 05gam/bug Gamsjager, H., Bugajski, J., Gajda, T., Lemire, R., 2005. Chemical Thermodynamics of Nickel. Elsevier Science. +# 05kin/par Kim T.G. and Park B., 2005. Synthesis and Growth Mechanisms of One-Dimensional Strontium Hydroxyapatite Nanostructures. Inorganic chemistry, 44, p. 9895-9901 +# 05las/aza Lassin A., Azaroual M., Mercury L. (2005) 'Geochemistry of Unsaturated Soil Systems: Aqueous Speciation and Solubility of Minerals and Gases in Capillary Solutions'. Geochim. Cosmochim. Acta 69, 5187-5201. +# 05liu/mcp Liu W. and McPhail D.C., 2005. Thermodynamic properties of copper chloride complexes and copper transport in magmatic-hydrothermal solutions. Chemical Geology, 221, 21-39 +# 05maj/nav Majzlan, J., Navrotsky, A., Stevens, R., Donaldson, M., Woodfield, B.F., Boerio-Goates, J. (2005) Thermodynamics of monoclinic Fe2(SO4)3. Journal of Chemical Thermodynamics 37, 802-809 +# 05pok/rou Pokrovski G.S., Roux J., Hazemann J.L. and Testemale D. , 2005. An X-ray absorption spectroscopy study of argutite solubility and aqueous Ge(IV) speciation in hydrothermal fluids to 500 C and 400 bar. Chemical Geology, 217, 127-145 +# 05pow/bro Powell, K.J., Brown, P.L., Byrne, R.H., Gajda, T., Hefter, G., Sjoberg, S., Wanner, H., 2005. Chemical speciation of environmentally significant heavy metals with inorganic ligands. Part 1: The Hg2+- Cl-, OH-, CO32-, SO42-, and PO43- aqueous systems (IUPAC Technical Report). Pure and Applied Chemistry 77, 739-800. +# 05vid/par Vidal O., Parra T., Vieillard, P., 2005. Thermodynamic properties of the Tschermak solid solution in Fe-chlorite: Application to natural examples and possible role of oxidation. American Mineralogist 90, 347-358. +# 05wal/pel Waldner, P., Pelton, A.D. (2005) Thermodynamic modeling of the Fe-S system. Journal of Phase Equilibria and Diffusion 26, 23-38. +# 06bla/ign Blanc P., Ignatadis I., Lassin A. et Burnol A., 2006. Thermochimie : Selection de constantes thermodynamiques pour le chrome, le cobalt et le strontium. Rapport final. Rapport BRGM 55083-FR. +# 06bla/las Blanc P., Lassin A., Gaucher E.C. et Jacquot E., 2006. Un modele thermodynamique et mineralogique de beton : prise en compte de l'influence de la temperature. Rapport final. Rapport BRGM 55084-FR. +# 06bla/pia Blanc P., Piantone P., Lassin A. et Burnol A., 2006. Thermochimie : Selection de constantes thermodynamiques pour les elements majeurs, le plomb et le cadmium. Rapport final. Rapport BRGM 54902-FR +# 06bod/las Bodenan F., Lassin A., Hottier M., Filippov L. et Piantone P., 2006. Projet Decalco - Piegeage et valorisation de dechet alcalin par passivation au CO2 industriel. Rapport BRGM/RP-55015-FR, 140 p. +# 06deo/nav Deore S., and Navrotsky A., 2006. Oxide melt solution calorimetry of sulfides: Enthalpy of formation of sphalerite, galena, greenockite, and hawleyite. American Mineralogist, 91, p. 400 403. +# 06gai/bla Gailhanou H., et Blanc P., 2006. Thermochimie - Estimation des entropies, capacites calorifiques et volumes molaires des phyllosilicates 2 :1 deshydrates. BRGM/RP-55095-FR +# 06gau/bla Gaucher E. C., Blanc P., Bardot F., Braibant G., Buschaert S., Crouzet C., Gautier A., Girard J.-P., Jacquot E., Lassin A., Negrel G., Tournassat C., Vinsot A., Altmann S. (2006) Modelling the porewater chemistry of the Callovian-Oxfordian formation at a at a regional scale, C. R. Geoscience 338 (2006). +# 06lan/mah Langmuir D, Mahoney J, Rowson J (2006) Solubility products of amorphous ferric arsenate and crystalline scorodite (Fe- AsO4_2H2O) and their application to arsenic behavior in buried mine tailings. Geochim Cosmochim Acta 70:2942-2956 +# 06las/bla Lassin A. et Blanc P., 2006. Considerations sur les contraintes liees a la gestion des donnees thermodynamiques en vue de la creation de la base de donnees THERMODDEM. Rapport BRGM/RP-55118-FR, 120 p. +# 06mes/bou Messnaoui B., and Bounahmidi T., 2006. On the modeling of calcium sulfate solubility in aqueous solutions. Fluid Phase Equilibria, 244, p. 117-127. +# 06pia/bod Piantone P., Bodenan F. et Lassin A., 2006. Projet NOVOSOL - Evaluation environnementale de sediments phosphates et calcines. Rapport BRGM/RP-54845-FR, 133 p. +# 06pia/now Piantone P., Nowak C., Blanc P., Lassin A. et Burnol A., 2006. Themoddem : THERmodynamique et MOdelisation de la Degradation DEchets Mineraux. Rapport d'avancement. 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CNRS-Hydrasa 2007-1, 21 p. +# 08aza/and Azaroual M., Andre L., Blanc Ph., Jacquemet N., Crouzet C. (2008) Modelisation thermocinetique des phenomenes d'interaction eaux riches en gaz acides - ciment du casing des forages petroliers. Rapport BRGM/RC-56584-FR, 48 fig., 14 tabl., 124 p +# 08bas/pet Basciano L.C., Peterson R.C. (2008) Amer. Mineral., 93, 853-862 +# 08bla Blanc P. (2008) : Thermoddem - Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de fer. Rapport final. Rapport BRGM/RP-56587-FR, 70p. +# 08gai Gailhanou H. (2008) : Thermochimie : Acquisition des proprietes thermodynamiques sur une berthierine et revision des donnees sur les mineraux argileux. Rapport final BRGM/RP-56838-FR +# 08las Lassin A., 2008, personnal calculations. +# 08per/pok Perfetti E., Pokrovski G., Ballerat-Busserolles K., Majer V., Gibert F. (2008) Densities and heat capacities of aqueous arsenious and arsenic acid solutions to 350 C and 300 bar, and revised thermodynamic properties of As(OH)3(aq), AsO(OH)3(aq) and iron sulfarsenide minerals. Geochimica et Cosmochimica Acta 72, 713-731 +# 08sch/lot Schmidt, T., Lothenbach, B., Romer, M., Scrivener, K.L., Rentsch, D., Figi, R. (2008), A thermodynamic and experimental study of the conditions of thaumasite formation, Cement and Concrete Research, 38(3), 337-349. +# 08vie Vieillard P., 2008. Estimation des entropies et capacites calorifiques des zeolithes. Rapport CNRS-Hydrasa 2008, 29 p. +# 09bla Blanc P. (2009) - Thermochimie - Selection de constantes thermodynamiques pour les zeolites : version 2. Rapport final. Rapport BRGM/RP-57796-FR. 55 p. +# 09gai Gailhanou H. (2009) : Thermochimie : Acquisition des proprietes thermodynamiques d'une nontronite, d'une beidellite et revision des donnees de la saponite Sap-Ca-1. Rapport final BRGM/RP-57797-FR +# 09gai/rog Gailhanou, H., Rogez, J., van Miltenburg, J.C., van Genderen, A.C.G., Greneche, J.M., Gilles, C., Jalabert, D., Michau, N., Gaucher, E.C., Blanc, P., 2009. Thermodynamic properties of chlorite CCa-2. Heat capacities, heat contents and entropies. Geochimica et Cosmochimica Acta 73, 4738-4749. +# 09hon Honerlage, B., 2009. CuF: lattice constants, in: Roessler, U. (Ed.), New Data and Updates for I-VII, III-V, III-VI and IV-VI Compounds. Springer Berlin Heidelberg, Berlin, Heidelberg, pp. 149-149. +# 09xio Xiong, Y., 2009. The aqueous geochemistry of thallium: speciation and solubility of thallium in low temperature systems. Environmental Chemistry 6, 441-451. +# 10abla/bou Blanc, Ph.; Bourbon, X.; Lassin, A.; Gaucher, E.C. 2010 - Chemical model for cement-based materials: Temperature dependence of thermodynamic functions for nanocrystalline and crystalline C-S-H phases. Cement and Concrete Research, 40, p. 851-867 +# 10bbla/bou Blanc, Ph.; Bourbon, X.; Lassin, A.; Gaucher, E.C. 2010 - Chemical model for cement-based materials: Thermodynamic data assessment for phases other than C-S-H. Cement and Concrete Research, 40, p. 1360-1374. +# 10bla/vie Blanc P. and Vieillard P. (2010) - Thermochimie: Estimation of the thermodynamic properties of dehydrated phyllosilicates. Final Report. BRGM/RP-57798-FR. +# 10pal/gam Palmer, D.A., Gamsjager, H., 2010. Solubility measurements of crystalline beta-Ni(OH)2 in aqueous solution as a function of temperature and pH. Journal of Coordination Chemistry 63, 2888-2908. +# 10vie Vieillard P., 2010 - A predictive model for the entropies and heat capacities of zeolites. Eur. J. Mineral. 22, 823-836 +# 11bla/las Blanc P., Lassin A. 2011. Thermoddem report 2011 +# 11maj/dra Majzlan J, Drahota P, Filippi M, Novak M, Loun J and Grevel K-D 2011. Thermodynamics of Crystalline iron(III) Arsenates Scorodite, Kankite, and Bukovskyite. Goldschmidt 2011 Conference Abstract 1391 +# 11pal/ben Palmer, D.A., Benezeth, P., Wesolowski, D.J., 2011. Solubility of Nickel Oxide and Hydroxide in Water, 14th International Conference on the Properties of Water and Steam, pp. 264-269. +# 11par/cor Parmentier M., Corvisier J., Chiquet P., Parra T. et Sterpenich J. 2011. La modelisation geochimique de la reactivite des gaz annexes co-injectes avec le CO2 : possibilites et limites des codes de calcul via une application. BRGM/RP-60605-FR +# 11sky Skyllberg, U., 2011. Chemical Speciation of Mercury in Soil and Sediment, Environmental Chemistry and Toxicology of Mercury. John Wiley and Sons, Inc., pp. 219-258. +# 11vie/bla Vieillard, P., Blanc, P., Fialips, C.I., Gailhanou, H., Gaboreau, S., 2011. Hydration thermodynamics of the SWy-1 montmorillonite saturated with alkali and alkaline-earth cations: A predictive model. Geochimica et Cosmochimica Acta 75, 5664-5685. doi:10.1016/j.gca.2011.07.014 +# 12bla Blanc P., 2012, Mercury associated physical and chemical constants: updating of the THERMODDEM database, IMaHg project, rapport BRGM RP-61299-FR, 32p +# 12coo/oli Cook, W.G., Olive, R.P., 2012. Pourbaix diagrams for the nickel-water system extended to high-subcritical and low-supercritical conditions. Corrosion Science 58, 284-290. +# 12gai/bla Gailhanou, H., Blanc, P., Rogez, J., Mikaelian, G., Kawaji, H., Olives, J., Amouric, M., Denoyel, R., S., B., Montouillout, V., Vieillard, P., Fialips, C. I., Giffaut, E., Michau, N., and Gaucher, E. C., 2012, Thermodynamic properties of illite IMt-2, smectite MX-80 and beidellite SBld-1 by calorimetric methods: Enthalpies of formation, heat capacities , entropies and Gibbs free energies of formation. : Geochimica Cosmochimica Acta, v. 89, p. 279-301. +# 13bla/gab Blanc P., Gaboreau S. (2013) - Thermoddem : Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de nickel. Rapport final. BRGM/RP-61871-FR. 35 p., 12 fig., 4 tabl. +# 13bla/las Blanc P., Lassin A. (2013) - Thermoddem : Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses d'arsenic. Rapport final. BRGM/RP-62585-FR. 29 p., 5 fig., 3 tabl. +# 13gai/bla Gailhanou, H., Blanc, P., Rogez, J., Mikaelian, G., Horiuchi, K., Yamamura, Y., Saito, K., Kawaji, H., Warmont, F., Greneche, J.-M., Vieillard, P., Fialips, C.I., Giffaut, E., Gaucher, E.C., 2013. Thermodynamic properties of saponite, nontronite, and vermiculite derived from calorimetric measurements. American Mineralogist 98, 1834-1847. +# 13ste/ben Stefansson, A., Benezeth, P., Schott, J., 2013. Carbonic acid ionization and the stability of sodium bicarbonate and carbonate ion pairs to 200 C - A potentiometric and spectrophotometric study. 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Acta, v.57, pp. 4899-4 +# 93sho/mck Shock, E.L., and McKinnon, W.B., 1993, Hydrothermal Processing of Cometary Volatiles--Applications to Triton: Icarus, v. 106, pp. 464-477. +# 93sto Stoffregen R.E. (1993). Stability relations of jaroiste and natrojarosite. Geoch. And Cosmoch. Acta, 57, 2417-2419. +# 94aki/zot Akinfiev N.N., Zotov A.V., and Shikina N.D. (1994) Experimental investigation and thermodynamic correlation in the Sb(III)-S(II)-O-H system. Geochem. Intern. 31, 27-40. +# 94alb/tom Al-Borno, A., Tomson, M.B. (1994) The temperature dependence of the solubility product constant of vivianite. Geochim. Cosmochim. Acta 58, 5373-5378 +# 94dam/str Damidot, D., Stronach, S., Kindness, A., Atkins, M., and Glasser, F.P. 1994. Thermodynamic investigation of the CaO-Al2O3-CaCO3-H2O closed system at 25C and influence of Na2O. Cem. Concr. Res. 24(3):563-572. +# 94dia/kho I. Diakonov, I. Khodakovsky, J. Schott, E. Sergeeva (1994) Thermodynamic properties of iron oxides and hydroxides. I. Surface and bulk thermodynamic properties of goethite (alpha-FeOOH) up to 500 K. Eur. J. Mineral., 6(6), 967-983. +# 94pan Pankratz L. B., 1994, Thermodynamic Properties of Carbides, Nitrides, and Other Selected Substances (U. S. Bureau of Mines Bulletin 696, 1994, 957 p). +# 95ant/bid Anthony J.W., Bideaux R.A., Bladh K.W. and Nichols M.C., 1995. Handbook of Mineralogy, Volume II. Silica, Silicates. Mineral Data Publishing, Tucson, 904 pp., 2 vols. +# 95bev/pui Beverskog, B., Puigdomenech, I. (1995) Revised Pourbaix diagrams for iron at 25-300C; Corr. Sci. 38, p. 2121-2135. +# 95bou Bourbon X., 1995. Selection de donnees thermodynamiques afferentes aux corrections de Temperature sur les equilibres chimiques. I/II Analyse de bases de donnees. ANDRA Report, C RP O. HEM 95.001. +# 95dac/ben Dachs, E. and Benisek, A., 1995. The stability of annite+quartz: reversed experimental data for the reaction 2 annite+3 quartz=2 sanidine+3 fayalite+2 H2O. Contributions to Mineralogy and Petrology, 121, p. 380-387. +# 95dai/pos Dai, Y., and Post, J. E,. 1995, Crystal structure of hillebrandite: a natural analogue of calcium silicate hydrate (CSH) phases in Portland cement: American Mineralogist, v. 80, p. 841-844. +# 95haa/sho Haas, J.R., Shock, E.L., and Sassani, D.C., 1995, Rare earth elements in hydrothermal systems: Estimates of standard partial molal thermodynamic properties of aqueous complexes of the rare earth elements at high pressures and temperatures: Geochim. Cosmo. Acta, v. 59, no. 21, pp. 4329-4350. +# 95has/cyg Haselton H.T., Cygan G.L. and Jenkins D.M., 1995. Experimental study of muscovite stability in pure H 2 O and 1 molal KCl-HCl solutions. Geochimica et Cosmochimica Acta, 59, p. 429-442 +# 95jem/che Jemal M., Ben Cherifa A., Kattech I. and Ntahomvukiye I., 1995. Standard enthalpies of formation and mixing of hydroxy- and fluorapatites. Thermochimica Acta, 259, p. 13-21 +# 95mar/mac Marani D., Macchi G., and Pagano M., 1995. Lead precipitation in the presence of sulphate and carbonate : testing of thermodynamic predictions. Water Research, 29, p. 1085 1092. +# 95mir/kis Mironova V.E., Kiselev V.P., Egizaryan M.B., Golovnev N.N., Pashkov G.L. (1995) Ion association in aqueous solutions of calcium arsenate. Russ. J. Inorg. Chem., 40, 1690-1691 +# 95par/kho Parker, V.B., Khodakovsky, I.L. (1995) Thermodynamic properties of aqueous ions (2+ et 3+) of iron and the key compouds of iron. J. Phys. Chem. Ref. Data 24 (5) p. 1699-1745. +# 95pok/hel Pokrovskii, V.A., and Helgeson, H.C., 1995, Thermodynamic properties of aqueous species and the solubilities of minerals at high pressures and temperatures: The system Al2O3-H2O-NaCl: Amer. J. Sci., 295, 1255-1342. +# 95pok/sch Pokrovski G.S., Schott J. and Sergeyev A.S., 1995. Experimental determination of the stability constants of NaSO4minus and NaB (OH)40 in hydrothermal solutions using a new high-temperature sodium-selective glass electrode - Implications for boron isotopic fractionation. Chemical Geology, 124, p. 253-265. +# 95rob/hem Robie R.A., and Hemingway B.S., 1995. Thermodynamic properties of minerals and related substances at 298.15 K and 1 Bar (105 Pascals) pressure and at higher temperatures. U.S. Geol. Survey Bull., 2131, 461 pp. +# 95sho Shock, E.L., 1995, Organic acids in hydrothermal solution: Standard molal thermodynamic properties of carboxylic acids and estimates of dissociation constants at high temperatures and pressures: Amer. Jour. Science, v. 295, pp. 496-580. +# 95sho/kor Shock, E.L., and Koretsky, C.M., 1995, Metal-organic complexes in geochemical processes: Estimation of standard partial molal thermodynamic properties of aqueous complexes between metal cations and monovalent organic acid ligands at high pressures and temperatures. Geochim. Cosmo. Acta, 59, pp. 1497-1532. +# 95sil/bid Silva R.J., Bidoglio G., Rand M.H, Robouch P.B., Wanner H., and Puigdomenech I., 1995. Chemical Thermodynamics Vol.2. Chemical Thermodynamics of Americium. NEA, Elsevier. +# 95tro Trotignon L. (1995) Critique et selection de donnees thermodynamiques en vue de modeliser les equilibres mineral-solution. Rapport annuel 1995 SESD95/49 +# 96abar/pal Baron D. and Palmer C. D., 1996a. Solubility of KFe3(CrO4)2(OH)6 at 4-35C. Geochim. Cosmochim. Acta, 60, pp. 3815-3824. +# 96arc Archer D.G., 1996. Thermodynamic Properties of Synthetic Otavite, CdCO3(cr): Enthalpy Increment Measurements from 4.5 K to 350 K. J. Chem. Eng. Data, 41, p. 852 858. +# 96bbar/pal Baron D. and Palmer C. D. (1996b) Solubility of jarosite at 4-35C. Geochim. Cosmochim. Acta 60, 185-195. +# 96bev/pui Beverskog, B., Puigdomenech, I., 1996. Revised pourbaix diagrams for iron at 25-300 C. Corros. Sci. 38, 2121-2135. +# 96bou Bourbon X., 1996. Selection de donnees thermodynamiques afferentes aux corrections de Temperature sur les equilibres chimiques (Sodium, Potassium, cesium, Magnesium, Calcium, Strontium, Cobalt, Nickel, Paladium). ANDRA Report, CRP OHEM 96.001. +# 96dia/sch Diakonov, I.I., Schott, J., Martin, F., Harrichourry, J.-C., Escalier, J., 1999. Iron (III) solubility and speciation in aqueous solutions. experimental study and modelling: part 1. hematite solubility from 60 to 300 C in NaOH-NaCl solutions and thermodynamic properties of Fe (OH) 4minus(aq). Geochimica et Cosmochimica Acta 63, 2247-2261. +# 96fal/rea Falck W.E., Read D. and Thomas J.B., 1996. Chemval2: thermodynamic database EUR16897 EN +# 96gal/boll Gal J.Y., Bollingerb J.C., Tolosa H., and Gache N., 1996. Calcium carbonate solubility: a reappraisal of scale formation and inhibition. Talanta, 43, p. 1497 1509. +# 96gem GEMBOCHS, 1996, THERMODYNAMIC DATABASE: thermo.com.V8.R6.full, generated by GEMBOCHS.V2-Jewel.src.R6 03-dec-1996 16:55:04 +# 96hud/str Hudson Lamb D.L., Strydom C.A., and Potgieter J.H., 1996. The thermal dehydration of natural gypsum and pure calcium sulphate dihydrate (gypsum). Thermochimica Acta, 282/283, p. 483 492. +# 96kis/nav Kiseleva I., Navrotsky A., Belitskii I. A., and Fursenko B. A. (1996) Thermochemistry and phase equilibria in calcium zeolites. American Mineralogist 81(5-6), 658-667 +# 96pok/gou Pokrovski G., Gout R., Schott J., Zotov A. and Harrichoury J.C., 1996. Thermodynamic properties and stoichiometry of As (III) hydroxide complexes at hydrothermal conditions. Geochimica et Cosmochimica Acta, 60, 737-749 +# 96rou/hov Roux J. and Hovis G. L., 1996. Thermodynamic mixing models for muscovite-paragonite solutions based on solution calorimetric and phase equilibrium data. Journal of Petrology, 37, p. 1241-1254 +# 96stu/mor Stumm, W., Morgan, J.J., 1996. Aquatic chemistry: chemical equilibria and rates in natural waters. Wiley. +# 96su/har Su, C., and J.B. Harsh. 1996. Influence of soluble aluminosilicate complex formation on imogolite solubility determination. Geochim. Cosmochim. Acta 60:4275-4277. +# 97all/dol Allal K. M., Dolinger J.-C., and Martin G. (1997) Determination of thermodynamical data of calcium hydroxichloride. Revue de l'Institut Francais du Petrole 52(3), 361-368. +# 97apok/hel Pokrovskii V.A., and Helgeson H.C., 1997a. Thermodynamic properties of aqueous species and the solubilities of minerals at high pressures and temperatures: the system Al2O3 H2O KOH. Chemical Geology, 137, p. 221 242. +# 97asho/sas Shock, E.L., Sassani, D.C., Willis, M., and Sverjensky, D.A., 1997, Inorganic species in geologic fluids: Correlations among standard molal thermodynamic properties of aqueous ions and hydroxide complexes: Geochim. Cosmo. Acta, v. 61, no. 5, pp. 907-950. +# 97ben/dia Benezeth P., Diakonov I.I., Pokrovski G.S., Dandurand J.L., Schott J. and Khodakovsky I.L., 1997. Gallium speciation in aqueous solution. Experimental study and modelling: Part 2. Solubility of alpha-GaOOH in acidic solutions from 150 to 250C and hydrolysis constants of gallium (III) to 300oC. Geochim. Cosmochim. Acta, 61, pp. 1345-1357 +# 97bon/hea Bond K. A., Heath T. G. and Tweed C. J., 1997. HATCHES: A Referenced Thermodynamic Database for Chemical Equilibrium Studies. Nirex Report NSS/R379 +# 97bpok/hel Pokrovskii V., and Helgeson H.C., 1997b. Calculation of the standard partial molal thermodynamic properties of KCl0 and activity coefficients of aqueous KC1 at temperatures and pressures to 1000C and 5 kbar. Geochimica et Cosmochimica Acta, 61, p. 2175-2183. +# 97bsho/sas Shock, E.L., Sassani, D.C., and Betz, H., 1997, Uranium in geologic fluids: Estimates of standard partial molal properties, oxidation potentials, and hydrolysis constants at high temperatures and pressures: Geohim. Cosmo. Acta, v. 61, no. 20, pp. 4245-426 +# 97coo/alb Coombs, D.S., Alberti, A., Armbruster, T., Artioli, G., Colella, C., Galli, E., Grice, J.D., Liebau, F., Mandarino, J.A., Minato, H., Nickel, E.H., Passaglia, E., Peacor, D.R., Quartieri, S., Rinaldi, R., Ross, M., Sheppard, R.A., Tillmanns, E., Vealini, G., 1997. Recommended nomenclature for zeolite minerals - report of the subcommittee on zeolites of the international mineralogical association, commission on new minerals and mineral names. Canadian Mineralogist, 35, 1571-1606. +# 97cro Cromieres L., 1997. Selection de donnees thermodynamiques le cadmium, le mercure et le bore, et evaluation de leur manche. Technical report Andra C.RP.AMAT.97.043 +# 97csho/sas Shock, E.L., Sassani, D.C., and Betz, H., 1997, Uranium in geologic fluids: Estimates of standard partial molal properties, oxidation potentials, and hydrolysis constants at high temperatures and pressures: Geohim. Cosmo. Acta, v. 61, no. 20, pp. 4245-4266 +# 97dal/sho Dale, J.D., Shock, E.L., MacLeod, G., Aplin, A.C., and Larter, S.R., 1997, Standard partial molal properties of aqueous alkylphenols at high pressures and temperatures: Geochim. Cosmo. Acta, v. 61, no. 19, pp. 4017-4024. +# 97got Gottschalk M. (1997) Internally consistent thermodynamic data set for rock forming minerals in the system SiO2-TiO2-Al2O3-Fe2O3-CaO-MgO-FeO-K2O-Na2O-H2O-CO2: an alternative approach. European Journal of Mineralogy, 9, p. 175-223. +# 97mcc/sho McCollom, T.M., and Shock, E.L., 1997, Geochemical constraints on chemolithoautotrophic metabolism by microorganisms in seafloor hydrothermal systems: Geochim. Cosmo. Acta, v. 61, no. 20, pp. 4375-4391. +# 97pal/wes Palmer D.A., and Wesolowski D.J., 1997. Potentiometric measurements of the first hydrolysis quotient of magnesium(II) to 250C and 5 molal ionic strength. J. Sol. Chem., 26, p. 217-232. +# 97ply/wan Plyasunova, N.V., Wang, M., Zhang, Y., Muhammed, M., 1997. Critical evaluation of thermodynamics of complex formation of metal ions in aqueous solutions II. Hydrolysis and hydroxo-complexes of Cu2+ at 298.15 K. Hydrometallurgy 45, 37-51. +# 97rim Rimstidt D.J., 1997. Quartz solubility at low temperatures. Geochimica et Cosmochimica Acta, 61, p. 2553 2558. +# 97sho/sas Shock E.L., Sassani D.C., Willis M., and Sverjensky D.A., 1997. Inorganic species in geologic fluids: Correlations among standard molal thermodynamic properties of aqueous ions and hydroxide complexes. Geochim. Cosmo. Acta, 61, p. 907 950. +# 97smi/mar Smith R. M., Martell A. E., and Motekaitis R. J. (1997) NIST Critically Selected Stability Constants of Metal Complexes Database, Version 4.0. NIST Standard Reference Database 46. U.S. Department of Commerce +# 97sul/sew Suleimenov O.M., and Seward T.M., 1997. A spectrophotometric study of hydrogen sulphide ionisation in aqueous solutions to 350C. Geochimica et Cosmochimica Acta, 61, p. 5187 5198. +# 97sve/sho Sverjensky, D.A., Shock, E.L., and Helgeson, H.C., 1997 Prediction of the thermodynamic properties of aqueous metal complexes to 1000 C and 5 kb: Geochim. Cosmo. Acta, v. 61, No. 7, pp. 1359-1412. +# 97tag/zot Tagirov B. R., Zotov A. V. and Akinfiev N. N., 1997. Experimental study of dissociation of HCl from 350 to 500C and from 500 to 2500 bars: Thermodynamic properties of HCl(aq). 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Diakonov (1998) Thermodynamic properties of iron oxides and hydroxides. III. Surface and bulk thermodynamic properties of lepidocrocite (gamma-FeOOH) to 500 K. Eur. J. Mineral., 10(1), 31-41. +# 98bre/lin Brennan, E.W., Lindsay, W.L. (1998) Reduction and oxidation effect on the solubility and transformation of iron oxides, Soil Sci. Soc. Am. J. 62, 930-937 +# 98cha Chase, M.W.J., 1998. NIST-JANAF Thermochemical Tables, Journal of Physical Chemistry Reference Data, Vol. 9, 4th Edition. National Institute of Standards and Technology, Washington DC, 1951 pp. +# 98cha/kru Chatterjee, N.D., Kruger, R., Haller, G., Olbricht, W., 1998. The Bayesian approach to an internally consistent thermodynamic database: theory, database, and generation of phase diagrams. Contributions to Mineralogy and Petrology 133, 149-168. +# 98fel/dix Felmy A.R., Dixon D.A., Rustad J.R., Mason M.J. and Onishi L.M., 1998. The Hydrolysis and Carbonate Complexation of Strontium and Calcium in Aqueous Electrolytes: Use of Molecular Modeling Calculations in the Development of Aqueous Thermodynamic Models. J. Chem. Thermodynamics, 30, p. 1103-1120 +# 98gam/kon Gamsjager H., Konigsberger E., and Preis W., 1998. Solubilities of metal carbonates. Pure and Appl. Chem., 70, p. 1913 1920. +# 98gla/tyr Glasser, F. P., Tyrer, M., Quillin, K., Ross, D., Pedersen, J., Goldthorpe, K., Bennett, D., and Atkins, M., 1998, The chemistry of blended cements and backfills intended for use in radioactive waste disposal: Research and development Technical Report P98, UK Environment Agency, 332 p. +# 98hol/pow Holland T.J.B., and Powell R., 1998. An internally consistent thermodynamic data set for phases of petrological interest. Journal of Metamorphic Geology, 16, p. 309 343. +# 98kin King D. W. (1998) Role of Carbonate Speciation on the Oxidation Rate of Fe(II) in Aquatic Systems. Environ. Sci. 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Zn in hydrothermal systems: thermodynamic description of hydroxide, chloride, and hydrosulfide complexes. Geochemistry International 52, 197-214. +# 12liu/bor Liu, W., Borg, S., Etschmann, B., Mei, Y., Brugger, J., 2012. An XAS study of speciation and thermodynamic properties of aqueous zinc bromide complexes at 25-150 C. Chemical Geology 298, 57-69. +# 13pow/bro Powell, K.J., Brown, P.L., Byrne, R.H., Gajda, T., Hefter, G., Leuz, A.-K., Sjoberg, S., Wanner, H., 2013. Chemical speciation of environmentally significant metals with inorganic ligands. Part 5: The Zn2++ OH-, Cl-, CO32-, SO42-, and PO43-systems (IUPAC Technical Report). Pure and Applied Chemistry 85, 2249-2311. +# 19gai/bla Gailhanou, H., Blanc, P., Rogez, J., Mikaelian, G., Kawaji, H., Olives, J., Montouillout, V., Greneche, J.M., Vieillard, P., Gaucher, E.C., Fialips, C.I., Made, B., 2019. Thermodynamic properties of mixed-layer illite-smectite by calorimetric methods: Acquisition of the enthalpies of mixing of illite and smectite layers. The Journal of Chemical Thermodynamics 138, 78-97. +# 18roo/vie Roosz, C., Vieillard, P., Blanc, P., Gaboreau, S., Gailhanou, H., Braithwaite, D., Montouillout, V., Denoyel, R., Henocq, P., Made, B., 2018. Thermodynamic properties of C-S-H, C-A-S-H and M-S-H phases: Results from direct measurements and predictive modelling. Applied Geochemistry 92, 140-156. +# 19bla/lac Blanc, P., Lach, A., Guignot, S., 2019. Mineralogy and suitability of materials for geopolymer production. Brgm, p. 61. +# 99lan Europe, C.S.G.T., 1999. Thermodynamic Properties of Compounds, NdBr3 to SnBr4. Pure Substances. Part 2 _ Compounds from BeBr_g to ZrCl2_g, 125-150. +# 18sch/kre Scharrer, M., Kreissl, S., Markl, G., 2018. The mineralogical variability of hydrothermal native element bearing arsenide (Ag-Co-Ni-As-Bi ) mineralisations, Geosymposium of Quenstedt-Jahresfeier 2018, Tubingen, Germany + +END From 6b9245aef7baa935db1de98f8f1611c91da99711 Mon Sep 17 00:00:00 2001 From: "Charlton, Scott R" Date: Sun, 5 Mar 2023 16:11:39 -0700 Subject: [PATCH 02/57] pre-commit changes use $ pre-commit run --all-files --- .gitlab-ci.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml index d018b63d..a1598b4f 100644 --- a/.gitlab-ci.yml +++ b/.gitlab-ci.yml @@ -16,7 +16,7 @@ before_script: - chmod 644 ~/.ssh/known_hosts - git config --global user.email "darth@empire.com" - git config --global user.name "Darth Vader" - + trigger-downstream: stage: trigger ## From 91aa5fd89b2f211b1dc85020c227df1a35676318 Mon Sep 17 00:00:00 2001 From: "Charlton, Scott R" Date: Wed, 8 Mar 2023 14:31:52 -0700 Subject: [PATCH 03/57] Introduce end-of-line normalization (#6) --- CMakeLists.txt | 58 +++++++++++++++++++++++++------------------------- 1 file changed, 29 insertions(+), 29 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 8194f035..5e2e5457 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -1,29 +1,29 @@ -# set standard directory locations -include(GNUInstallDirs) - -set(phreeqc_DATABASE - Amm.dat - core10.dat - ColdChem.dat - frezchem.dat - iso.dat - llnl.dat - minteq.dat - minteq.v4.dat - phreeqc.dat - pitzer.dat - sit.dat - Tipping_Hurley.dat - wateq4f.dat - ) - -# for mytest tests -foreach(db ${phreeqc_DATABASE}) - configure_file(${db} ${db} COPYONLY) -endforeach() - -if (WIN32) - install (FILES ${phreeqc_DATABASE} DESTINATION database) -else() - install (FILES ${phreeqc_DATABASE} DESTINATION ${CMAKE_INSTALL_DOCDIR}/database) -endif() +# set standard directory locations +include(GNUInstallDirs) + +set(phreeqc_DATABASE + Amm.dat + core10.dat + ColdChem.dat + frezchem.dat + iso.dat + llnl.dat + minteq.dat + minteq.v4.dat + phreeqc.dat + pitzer.dat + sit.dat + Tipping_Hurley.dat + wateq4f.dat + ) + +# for mytest tests +foreach(db ${phreeqc_DATABASE}) + configure_file(${db} ${db} COPYONLY) +endforeach() + +if (WIN32) + install (FILES ${phreeqc_DATABASE} DESTINATION database) +else() + install (FILES ${phreeqc_DATABASE} DESTINATION ${CMAKE_INSTALL_DOCDIR}/database) +endif() From fd9eb5ee8ab232613fc558fa2e11f2c37cc21c5f Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Mon, 3 Apr 2023 18:31:48 -0600 Subject: [PATCH 04/57] Tony's viscosity with many examples --- Amm.dat | 291 +++++++++++++++++++++++++++++++------------------- phreeqc.dat | 297 +++++++++++++++++++++++++++++++++------------------- pitzer.dat | 98 ++++++++++------- 3 files changed, 432 insertions(+), 254 deletions(-) diff --git a/Amm.dat b/Amm.dat index db9a8c37..3b7466d4 100644 --- a/Amm.dat +++ b/Amm.dat @@ -1,6 +1,5 @@ -# PHREEQC.DAT for calculating pressure dependence of reactions, with -# molal volumina of aqueous species and of minerals, and -# critical temperatures and pressures of gases used in Peng-Robinson's EOS. +# PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on: +# diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. # Details are given at the end of this file. SOLUTION_MASTER_SPECIES @@ -64,38 +63,43 @@ SOLUTION_SPECIES H+ = H+ -gamma 9.0 0 -dw 9.31e-9 1000 0.46 1e-10 # The dw parameters are defined in ref. 3. -# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * TK * 0.89 / (298.15 * viscos) +# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc # Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75))) + -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 # for viscosity parameters see ref. 4 e- = e- H2O = H2O # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence Ca+2 = Ca+2 -gamma 5.0 0.1650 -dw 0.793e-9 97 3.4 24.6 - -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # ref. 1 + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2 + -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.30 # ref. 4, CaCl2 < 6 M Mg+2 = Mg+2 -gamma 5.5 0.20 -dw 0.705e-9 111 2.4 13.7 - -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 # ref. 1 + -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 + -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 Na+ = Na+ -gamma 4.0 0.075 -gamma 4.08 0.082 # halite solubility -dw 1.33e-9 122 1.52 3.70 - -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # ref. 1 + -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # for calculating densities (rho) when I > 3... # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 + -viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062 K+ = K+ -gamma 3.5 0.015 -dw 1.96e-9 395 2.5 21 - -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 # ref. 1 + -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 + -viscosity 0.116 -0.191 1.52e-2 1.40e-2 2.59e-2 0.9028 Fe+2 = Fe+2 -gamma 6.0 0 -dw 0.719e-9 - -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 # ref. 1 + -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 Mn+2 = Mn+2 -gamma 6.0 0 -dw 0.688e-9 - -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # ref. 2 + -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 Al+3 = Al+3 -gamma 9.0 0 -dw 0.559e-9 @@ -103,12 +107,14 @@ Al+3 = Al+3 Ba+2 = Ba+2 -gamma 5.0 0 -gamma 4.0 0.153 # Barite solubility - -dw 0.848e-9 46 - -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 # ref. 1 + -dw 0.848e-9 100 + -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 + -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768 Sr+2 = Sr+2 -gamma 5.260 0.121 -dw 0.794e-9 161 - -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 # ref. 1 + -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 + -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 H4SiO4 = H4SiO4 -dw 1.10e-9 -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 @@ -116,56 +122,63 @@ Cl- = Cl- -gamma 3.5 0.015 -gamma 3.63 0.017 # cf. pitzer.dat -dw 2.03e-9 194 1.6 6.9 - -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 # ref. 1 + -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 + -viscosity 0 0 0 0 0 0 1 # the reference solute CO3-2 = CO3-2 -gamma 5.4 0 - -dw 0.955e-9 0 1.12 2.84 - -Vm 5.95 0 0 -5.67 6.85 0 1.37 106 -0.0343 1 # ref. 1 + -dw 0.955e-9 27.4 13.7 94.1 + -Vm 8.61 -10.26 -19.54 -0.150 4.63 0 3.32 0 -3.56e-2 0.770 + -viscosity 0 0.289 3.70e-2 5e-5 -3.03e-2 2.013 -2.04 SO4-2 = SO4-2 -gamma 5.0 -0.04 - -dw 1.07e-9 34 2.08 13.4 - -Vm 8.0 2.3 -46.04 6.245 3.82 0 0 0 0 1 # ref. 1 + -dw 1.07e-9 187 2.64 22.6 + -Vm 9.379 3.26 0 -7.13 4.30 0 0 0 -3.73e-2 0 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC + -viscosity -1.83 1.907 4.8e-4 1.7e-3 -1.60e-2 4.40 -0.143 NO3- = NO3- -gamma 3.0 0 -dw 1.9e-9 184 1.85 3.85 - -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 # ref. 1 + -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 + -viscosity 8.37e-2 -0.458 1.54e-2 0.340 1.79e-2 5.02e-2 0.7381 AmmH+ = AmmH+ -gamma 2.5 0 -dw 1.98e-9 312 0.95 4.53 - -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 # ref. 1 + -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 + -viscosity 7.25e-2 -0.142 1.97e-2 8.44e-3 3.92e-2 0.945 H3BO3 = H3BO3 -dw 1.1e-9 -Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt PO4-3 = PO4-3 -gamma 4.0 0 -dw 0.612e-9 - -Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 # ref. 2 + -Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 F- = F- -gamma 3.5 0 - -dw 1.46e-9 - -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 # ref. 2 + -dw 1.46e-9 10 + -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 Li+ = Li+ -gamma 6.0 0 -dw 1.03e-9 80 -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138 + -viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 Br- = Br- -gamma 3.0 0 -dw 2.01e-9 258 - -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 # ref. 2 + -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 + -viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.820 Zn+2 = Zn+2 -gamma 5.0 0 -dw 0.715e-9 - -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 # ref. 2 + -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 Cd+2 = Cd+2 -dw 0.717e-9 - -Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1 # ref. 2 + -Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1 Pb+2 = Pb+2 -dw 0.945e-9 -Vm -.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt Cu+2 = Cu+2 -gamma 6.0 0 -dw 0.733e-9 - -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 # ref. 2 + -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 # redox-uncoupled gases Hdg = Hdg # H2 -dw 5.13e-9 @@ -175,19 +188,20 @@ Oxg = Oxg # O2 -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt Mtg = Mtg # CH4 -dw 1.85e-9 - -Vm 9.01 -1.11 0 -1.85 -1.50 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125 + -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 Ntg = Ntg # N2 -dw 1.96e-9 -Vm 7 # Pray et al., 1952, IEC 44. 1146 H2Sg = H2Sg # H2S -dw 2.1e-9 - -Vm 1.39 28.3 0 -7.22 -0.59 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125 + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 # aqueous species H2O = OH- + H+ -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 -gamma 3.5 0 -dw 5.27e-9 548 0.52 1e-10 - -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 # ref. 1 + -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 + -viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH 2 H2O = O2 + 4 H+ + 4 e- -log_k -86.08 -delta_h 134.79 kcal @@ -198,19 +212,25 @@ H2O = OH- + H+ -delta_h -1.759 kcal -dw 5.13e-9 -Vm 6.52 0.78 0.12 # supcrt +H+ + Cl- = HCl + -log_k -0.5 + -analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50C + -gamma 0 0.4256 + -viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223 CO3-2 + H+ = HCO3- -log_k 10.329 -delta_h -3.561 kcal - -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 + -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 -gamma 5.4 0 - -dw 1.18e-9 0 1.43 1e-10 - -Vm 8.472 0 -11.5 0 1.56 0 0 146 3.16e-3 1 # ref. 1 + -dw 1.18e-9 -163 0.808 -3.18 + -Vm 9.14 -1.64 -12.00 0 1.63 0 0 132 0 0.667 + -viscosity 0 0.670 1.03e-2 0 0 0 1.082 CO3-2 + 2 H+ = CO2 + H2O -log_k 16.681 -delta_h -5.738 kcal -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 -dw 1.92e-9 - -Vm 7.29 0.92 2.07 -1.23 -1.60 # ref. 1 + McBride et al. 2015, JCED 60, 171 + -Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171 2CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T -log_k -1.8 -analytical_expression 8.68 -0.0103 -2190 @@ -219,13 +239,13 @@ CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O -log_k 41.071 -delta_h -61.039 kcal -dw 1.85e-9 - -Vm 9.01 -1.11 0 -1.85 -1.50 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125 + -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 SO4-2 + H+ = HSO4- -log_k 1.988 -delta_h 3.85 kcal -analytic -56.889 0.006473 2307.9 19.8858 -dw 1.33e-9 - -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 # ref. 1 + -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 HS- = S-2 + H+ -log_k -12.918 -delta_h 12.1 kcal @@ -242,7 +262,7 @@ HS- + H+ = H2S -delta_h -5.30 kcal -analytical -11.17 0.02386 3279.0 -dw 2.1e-9 - -Vm 1.39 28.3 0 -7.22 -0.59 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125 + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 2H2S = (H2S)2 # activity correction for H2S solubility at high P, T -analytical_expression 10.227 -0.01384 -2200 -Vm 36.41 -71.95 0 0 2.58 @@ -272,16 +292,19 @@ AmmH+ = Amm + H+ -delta_h 12.48 kcal -analytic 0.6322 -0.001225 -2835.76 -dw 2.28e-9 - -Vm 6.69 2.8 3.58 -2.88 1.43 # ref. 2 + -Vm 6.69 2.8 3.58 -2.88 1.43 #NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O # -log_k 119.077 # -delta_h -187.055 kcal # -gamma 2.5 0 -# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 # ref. 1 - +# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 AmmH+ + SO4-2 = AmmHSO4- - -log_k 1.11 - -Vm 14.0 0 -35.2 0 0 0 12.3 0 -0.141 1 # ref. 2 + -log_k 1.1 + -delta_h -0.47 kcal + -gamma 0 0 + -Vm 13.69 0 -33.54 0 0 0 11.99 0 -0.134 1 + -dw 7.46e-10 + -viscosity -0.109 0.242 1.218e-3 -3.14e-2 8.9e-3 1.631 0.255 H3BO3 = H2BO3- + H+ -log_k -9.24 -delta_h 3.224 kcal @@ -302,17 +325,17 @@ PO4-3 + H+ = HPO4-2 -delta_h -3.530 kcal -gamma 5.0 0 -dw 0.69e-9 - -Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1 # ref. 2 + -Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1 PO4-3 + 2 H+ = H2PO4- -log_k 19.553 -delta_h -4.520 kcal -gamma 5.4 0 -dw 0.846e-9 - -Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1 # ref. 2 + -Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1 PO4-3 + 3H+ = H3PO4 log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3 delta_h -10.1 kJ - -Vm 7.47 12.4 6.29 -3.29 0 # ref. 2 + -Vm 7.47 12.4 6.29 -3.29 0 H+ + F- = HF -log_k 3.18 -delta_h 3.18 kcal @@ -372,16 +395,25 @@ Mg+2 + CO3-2 = MgCO3 -Vm -.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt Mg+2 + H+ + CO3-2 = MgHCO3+ -log_k 11.399 - -delta_h -2.771 kcal + -delta_h -2.771 kcal -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 -gamma 4.0 0 -dw 4.78e-10 -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt Mg+2 + SO4-2 = MgSO4 - -log_k 2.37 - -delta_h 4.550 kcal - -dw 4.45e-10 - -Vm 2.4 -0.97 6.1 -2.74 # est'd + -log_k 2.42; -delta_h 19.0 kJ + -analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -gamma 0 0.20 + -Vm 13.18 -25.67 -21.23 0 0.800 0 0 0 0 0 + -dw 4.45e-10 + -viscosity -0.590 0.768 -3.8e-4 0.283 1.1e-3 1.09 0 +SO4-2 + MgSO4 = Mg(SO4)2-2 + -log_k 0.52; -delta_h -13.6 kJ + -analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -gamma 7 0.047 + -Vm 12.725 -28.73 0.219 0 -0.264 0 23.44 0 0.213 5.1e-2 + -Dw 1e-9 -2926 6.10e-2 -5.41 + -viscosity -0.162 9.6e-4 -4.65e-2 0.179 1.56e-2 1.66 0 Mg+2 + PO4-3 = MgPO4- -log_k 6.589 -delta_h 3.10 kcal @@ -400,40 +432,43 @@ Mg+2 + F- = MgF+ -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt Na+ + OH- = NaOH -log_k -10 # remove this complex -Na+ + CO3-2 = NaCO3- - -log_k 1.27 - -delta_h 8.91 kcal - -dw 1.2e-9 0 1e-10 1e-10 - -Vm 3.89 -8.23e-4 20 -9.44 3.02 9.05e-3 3.07 0 0.0233 1 # ref. 1 -Na+ + HCO3- = NaHCO3 - -log_k -0.25 - -delta_h -1 kcal - -dw 6.73e-10 - -Vm 0.431 # ref. 1 +# Na+ + CO3-2 = NaCO3- # the HCO3- and CO3-2 cmplxs are not necessary for the SC + # -log_k 1.27 + # -delta_h 8.91 kcal + # -dw 1.2e-9 -400 1e-10 1e-10 + # -Vm 3.812 0.196 20.0 -9.60 3.02 1e-5 2.65 0 2.54e-2 1 + # -viscosity 0.104 -1.65 0.169 8.66e-2 2.60e-2 1.76 -0.90 +# Na+ + HCO3- = NaHCO3 + # -log_k 0.14 + # -delta_h -6.71 kcal + # -dw 6.73e-10 -400 1e-10 1e-10 + # -Vm 6.22 + # -viscosity -0.026 0 0 -0.182 0 3 Na+ + SO4-2 = NaSO4- - -log_k 0.7 - -delta_h 1.120 kcal - -gamma 5.4 0 - -dw 1.33e-9 0 0.57 1e-10 - -Vm 1e-5 16.4 -0.0678 -1.05 4.14 0 6.86 0 0.0242 0.53 # ref. 1 + -log_k 0.6; -delta_h -14.4 kJ + -analytical_expression -7.99 1.637e-2 0 0 3.29e5 # mirabilite/thenardite solubilities, 0 - 200 oC + -gamma 0 0 + -Vm 9.993 -8.75 0 -2.95 2.59 0 8.40 0 -1.82e-2 0.672 + -dw 1.183e-9 438 1e-10 1e-10 + -viscosity 7.94e-2 6.96e-2 1.51e-2 7.62e-2 2.84e-2 1.74 0.120 Na+ + HPO4-2 = NaHPO4- -log_k 0.29 -gamma 5.4 0 - -Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1 # ref. 2 + -Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1 Na+ + F- = NaF -log_k -0.24 -Vm 2.7483 -1.0708 6.1709 -2.7347 -.030 # supcrt K+ + SO4-2 = KSO4- - -log_k 0.85 - -delta_h 2.250 kcal - -analytical 3.106 0.0 -673.6 - -gamma 5.4 0 - -dw 1.5e-9 0 1e-10 1e10 - -Vm 6.8 7.06 3.0 -2.07 1.1 0 0 0 0 1 # ref. 1 + -log_k 0.6; -delta_h -10.4 kJ + -analytical_expression -4.022 8.217e-3 0 0 1.90e5 # arcanite solubility, 0 - 200 oC + -gamma 0 8.3e-3 + -Vm 8.942 -5.05 -15.03 0 3.61 0 25.14 0 -5.06e-2 0.166 + -dw 5.11e-10 1694 -0.587 -4.43 + -viscosity -2.71 3.09 6e-4 -0.629 9.38e-2 0.778 0.975 K+ + HPO4-2 = KHPO4- -log_k 0.29 -gamma 5.4 0 - -Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1 # ref. 2 + -Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1 Fe+2 + H2O = FeOH+ + H+ -log_k -9.5 -delta_h 13.20 kcal @@ -451,7 +486,7 @@ Fe+2 + HCO3- = FeHCO3+ Fe+2 + SO4-2 = FeSO4 -log_k 2.25 -delta_h 3.230 kcal - -Vm -13 0 123 # ref. 2 + -Vm -13 0 123 Fe+2 + HSO4- = FeHSO4+ -log_k 1.08 Fe+2 + 2HS- = Fe(HS)2 @@ -539,14 +574,14 @@ Mn+2 + 3H2O = Mn(OH)3- + 3H+ Mn+2 + Cl- = MnCl+ -log_k 0.61 -gamma 5.0 0 - -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 # ref. 2 + -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 Mn+2 + 2 Cl- = MnCl2 -log_k 0.25 - -Vm 1e-5 0 144 # ref. 2 + -Vm 1e-5 0 144 Mn+2 + 3 Cl- = MnCl3- -log_k -0.31 -gamma 5.0 0 - -Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1 # ref. 2 + -Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1 Mn+2 + CO3-2 = MnCO3 -log_k 4.9 Mn+2 + HCO3- = MnHCO3+ @@ -555,11 +590,11 @@ Mn+2 + HCO3- = MnHCO3+ Mn+2 + SO4-2 = MnSO4 -log_k 2.25 -delta_h 3.370 kcal - -Vm -1.31 -1.83 62.3 -2.7 # ref. 2 + -Vm -1.31 -1.83 62.3 -2.7 Mn+2 + 2 NO3- = Mn(NO3)2 -log_k 0.6 -delta_h -0.396 kcal - -Vm 6.16 0 29.4 0 0.9 # ref. 2 + -Vm 6.16 0 29.4 0 0.9 Mn+2 + F- = MnF+ -log_k 0.84 -gamma 5.0 0 @@ -572,7 +607,7 @@ Al+3 + H2O = AlOH+2 + H+ -delta_h 11.49 kcal -analytic -38.253 0.0 -656.27 14.327 -gamma 5.4 0 - -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # ref. 2 and Barta and Hepler, 1986, Can. J. Chem. 64, 353. + -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # Barta and Hepler, 1986, Can. J. Chem. 64, 353. Al+3 + 2 H2O = Al(OH)2+ + 2 H+ -log_k -10.1 -delta_h 26.90 kcal @@ -691,11 +726,11 @@ Cu+2 + Cl- = CuCl+ -log_k 0.43 -delta_h 8.65 kcal -gamma 4.0 0 - -Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1 # ref. 2 + -Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1 Cu+2 + 2Cl- = CuCl2 -log_k 0.16 -delta_h 10.56 kcal - -Vm 26.8 0 -136 # ref. 2 + -Vm 26.8 0 -136 Cu+2 + 3Cl- = CuCl3- -log_k -2.29 -delta_h 13.69 kcal @@ -723,7 +758,7 @@ Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+ Cu+2 + SO4-2 = CuSO4 -log_k 2.31 -delta_h 1.220 kcal - -Vm 5.21 0 -14.6 # ref. 2 + -Vm 5.21 0 -14.6 Cu+2 + 3HS- = Cu(HS)3- -log_k 25.9 Zn+2 + H2O = ZnOH+ + H+ @@ -739,21 +774,21 @@ Zn+2 + Cl- = ZnCl+ -log_k 0.43 -delta_h 7.79 kcal -gamma 4.0 0 - -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 # ref. 2 + -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 Zn+2 + 2 Cl- = ZnCl2 -log_k 0.45 -delta_h 8.5 kcal - -Vm -10.1 4.57 241 -2.97 -1e-3 # ref. 2 + -Vm -10.1 4.57 241 -2.97 -1e-3 Zn+2 + 3Cl- = ZnCl3- -log_k 0.5 -delta_h 9.56 kcal -gamma 4.0 0 - -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 # ref. 2 + -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 Zn+2 + 4Cl- = ZnCl4-2 -log_k 0.2 -delta_h 10.96 kcal -gamma 5.0 0 - -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 # ref. 2 + -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 Zn+2 + H2O + Cl- = ZnOHCl + H+ -log_k -7.48 Zn+2 + 2HS- = Zn(HS)2 @@ -769,10 +804,10 @@ Zn+2 + HCO3- = ZnHCO3+ Zn+2 + SO4-2 = ZnSO4 -log_k 2.37 -delta_h 1.36 kcal - -Vm 2.51 0 18.8 # ref. 2 + -Vm 2.51 0 18.8 Zn+2 + 2SO4-2 = Zn(SO4)2-2 -log_k 3.28 - -Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 # ref. 2 + -Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 Zn+2 + Br- = ZnBr+ -log_k -0.58 Zn+2 + 2Br- = ZnBr2 @@ -798,19 +833,19 @@ Cd+2 + H2O + Cl- = CdOHCl + H+ Cd+2 + NO3- = CdNO3+ -log_k 0.4 -delta_h -5.2 kcal - -Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1 # ref. 2 + -Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1 Cd+2 + Cl- = CdCl+ -log_k 1.98 -delta_h 0.59 kcal - -Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1 # ref. 2 + -Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1 Cd+2 + 2 Cl- = CdCl2 -log_k 2.6 -delta_h 1.24 kcal - -Vm 5.53 # ref. 2 + -Vm 5.53 Cd+2 + 3 Cl- = CdCl3- -log_k 2.4 -delta_h 3.9 kcal - -Vm 4.6 0 83.9 0 0 0 0 0 0 1 # ref. 2 + -Vm 4.6 0 83.9 0 0 0 0 0 0 1 Cd+2 + CO3-2 = CdCO3 -log_k 2.9 Cd+2 + 2CO3-2 = Cd(CO3)2-2 @@ -820,10 +855,10 @@ Cd+2 + HCO3- = CdHCO3+ Cd+2 + SO4-2 = CdSO4 -log_k 2.46 -delta_h 1.08 kcal - -Vm 10.4 0 57.9 # ref. 2 + -Vm 10.4 0 57.9 Cd+2 + 2SO4-2 = Cd(SO4)2-2 -log_k 3.5 - -Vm -6.29 0 -93 0 9.5 7 0 0 0 1 # ref. 2 + -Vm -6.29 0 -93 0 9.5 7 0 0 0 1 Cd+2 + Br- = CdBr+ -log_k 2.17 -delta_h -0.81 kcal @@ -905,7 +940,7 @@ Calcite CaCO3 = CO3-2 + Ca+2 -log_k -8.48 -delta_h -2.297 kcal - -analytic 17.118 -0.046528 -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982 + -analytic 17.118 -0.046528 -3496 # 0 - 250C, Ellis, 1959, Plummer and Busenberg, 1982 -Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3) Aragonite CaCO3 = CO3-2 + Ca+2 @@ -917,7 +952,7 @@ Dolomite CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 -log_k -17.09 -delta_h -9.436 kcal - -analytic 31.283 -0.0898 -6438 # 25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275. + -analytic 31.283 -0.0898 -6438 # 25C: Hemingway and Robie, 1994; 50175C: Bnzeth et al., 2018, GCA 224, 262-275. -Vm 64.5 Siderite FeCO3 = Fe+2 + CO3-2 @@ -967,6 +1002,35 @@ Barite -delta_h 6.35 kcal -analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960 -Vm 52.9 +Arcanite + K2SO4 = SO4-2 + 2 K+ + log_k -1.776; -delta_h 5 kcal + -analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3 + # Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06 + -Vm 65.5 +Mirabilite + Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O + -analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3 + Vm 216 +Thenardite + Na2SO4 = 2 Na+ + SO4-2 + -analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 + -Vm 52.9 +Epsomite + MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O + log_k -1.74; -delta_h 10.57 kJ + -analytical_expression -3.59 6.21e-3 + Vm 147 +Hexahydrite + MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O + log_k -1.57; -delta_h 2.35 kJ + -analytical_expression -1.978 1.38e-3 + Vm 132 +Kieserite + MgSO4:H2O = Mg+2 + SO4-2 + H2O + log_k -1.16; -delta_h 9.22 kJ + -analytical_expression 29.485 -5.07e-2 0 -2.662 -7.95e5 + Vm 53.8 Hydroxyapatite Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 -log_k -3.421 @@ -1131,9 +1195,7 @@ CO2(g) H2O(g) H2O = H2O -log_k 1.506; delta_h -44.03 kJ - -T_c 647.3 - -P_c 217.60 - -Omega 0.344 + -T_c 647.3; -P_c 217.60; -Omega 0.344 -analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6 O2(g) O2 = O2 @@ -1155,12 +1217,12 @@ H2S(g) H2S = H+ + HS- log_k -7.93 -delta_h 9.1 - -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 -T_c 373.2; -P_c 88.20; -Omega 0.1 CH4(g) CH4 = CH4 -log_k -2.8 - -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100C -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 Amm(g) Amm = Amm @@ -1183,13 +1245,13 @@ Ntg(g) Mtg(g) Mtg = Mtg -log_k -2.8 - -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100C -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 H2Sg(g) H2Sg = H+ + HSg- log_k -7.93 -delta_h 9.1 - -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 -T_c 373.2 ; -P_c 88.20 ; -Omega 0.1 Melanterite FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2 @@ -1827,15 +1889,28 @@ END # W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation, # W is fitted on measured solution densities. # z is charge of the solute species. -# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic). -# a0 is the ion-size parameter in the extended Debye-Hückel equation: +# Av is the Debye-Hckel limiting slope (DH_AV in PHREEQC basic). +# a0 is the ion-size parameter in the extended Debye-Hckel equation: # f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), # a0 = -gamma x for cations, = 0 for anions. # For details, consult ref. 1. +# ============================================================================================= +# The viscosity is calculated with a (modified) Jones-Dole equation: +# viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i) +# Parameters are for calculating the B and D terms: +# -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0 +# # b0 b1 b2 d1 d2 d3 tan +# z_i is absolute charge number, m_i is molality of i +# B_i = b0 + b1 exp(-b2 * tc) +# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions +# D_i = d1 + exp(-d2 tc) +# n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 m_i)d^3 / (2 + fI), fI is an ionic strength term. +# For details, consult ref. 4. # -# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67. -# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725. +# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 4967. +# ref. 2: Procedures from ref. 1 using data compiled by Lalibert, 2009, J. Chem. Eng. Data 54, 1725. # ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113. +# ref. 4: Appelo and Parkhurst in prep., for details see subroutine viscosity in transport.cpp # # ============================================================================================= # It remains the responsibility of the user to check the calculated results, for example with diff --git a/phreeqc.dat b/phreeqc.dat index 9e69a187..4883650d 100644 --- a/phreeqc.dat +++ b/phreeqc.dat @@ -1,6 +1,5 @@ -# PHREEQC.DAT for calculating pressure dependence of reactions, with -# molal volumina of aqueous species and of minerals, and -# critical temperatures and pressures of gases used in Peng-Robinson's EOS. +# PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on: +# diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. # Details are given at the end of this file. SOLUTION_MASTER_SPECIES @@ -40,7 +39,7 @@ N NO3- 0 N 14.0067 N(+5) NO3- 0 N N(+3) NO2- 0 N N(0) N2 0 N -N(-3) NH4+ 0 N 14.0067 +N(-3) NH4+ 0 N 14.0067 #Amm AmmH+ 0 AmmH 17.031 B H3BO3 0 B 10.81 P PO4-3 2.0 P 30.9738 @@ -64,38 +63,43 @@ SOLUTION_SPECIES H+ = H+ -gamma 9.0 0 -dw 9.31e-9 1000 0.46 1e-10 # The dw parameters are defined in ref. 3. -# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * TK * 0.89 / (298.15 * viscos) +# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc # Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75))) + -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 # for viscosity parameters see ref. 4 e- = e- H2O = H2O # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence Ca+2 = Ca+2 -gamma 5.0 0.1650 -dw 0.793e-9 97 3.4 24.6 - -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # ref. 1 + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2 + -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.30 # ref. 4, CaCl2 < 6 M Mg+2 = Mg+2 -gamma 5.5 0.20 -dw 0.705e-9 111 2.4 13.7 - -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 # ref. 1 + -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 + -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 Na+ = Na+ -gamma 4.0 0.075 -gamma 4.08 0.082 # halite solubility -dw 1.33e-9 122 1.52 3.70 - -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # ref. 1 + -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # for calculating densities (rho) when I > 3... # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 + -viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062 K+ = K+ -gamma 3.5 0.015 -dw 1.96e-9 395 2.5 21 - -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 # ref. 1 + -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 + -viscosity 0.116 -0.191 1.52e-2 1.40e-2 2.59e-2 0.9028 Fe+2 = Fe+2 -gamma 6.0 0 -dw 0.719e-9 - -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 # ref. 1 + -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 Mn+2 = Mn+2 -gamma 6.0 0 -dw 0.688e-9 - -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # ref. 2 + -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 Al+3 = Al+3 -gamma 9.0 0 -dw 0.559e-9 @@ -103,12 +107,14 @@ Al+3 = Al+3 Ba+2 = Ba+2 -gamma 5.0 0 -gamma 4.0 0.153 # Barite solubility - -dw 0.848e-9 46 - -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 # ref. 1 + -dw 0.848e-9 100 + -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 + -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768 Sr+2 = Sr+2 -gamma 5.260 0.121 -dw 0.794e-9 161 - -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 # ref. 1 + -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 + -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 H4SiO4 = H4SiO4 -dw 1.10e-9 -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 @@ -116,56 +122,63 @@ Cl- = Cl- -gamma 3.5 0.015 -gamma 3.63 0.017 # cf. pitzer.dat -dw 2.03e-9 194 1.6 6.9 - -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 # ref. 1 + -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 + -viscosity 0 0 0 0 0 0 1 # the reference solute CO3-2 = CO3-2 -gamma 5.4 0 - -dw 0.955e-9 0 1.12 2.84 - -Vm 5.95 0 0 -5.67 6.85 0 1.37 106 -0.0343 1 # ref. 1 + -dw 0.955e-9 27.4 13.7 94.1 + -Vm 8.61 -10.26 -19.54 -0.150 4.63 0 3.32 0 -3.56e-2 0.770 + -viscosity 0 0.289 3.70e-2 5e-5 -3.03e-2 2.013 -2.04 SO4-2 = SO4-2 -gamma 5.0 -0.04 - -dw 1.07e-9 34 2.08 13.4 - -Vm 8.0 2.3 -46.04 6.245 3.82 0 0 0 0 1 # ref. 1 + -dw 1.07e-9 187 2.64 22.6 + -Vm 9.379 3.26 0 -7.13 4.30 0 0 0 -3.73e-2 0 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC + -viscosity -1.83 1.907 4.8e-4 1.7e-3 -1.60e-2 4.40 -0.143 NO3- = NO3- -gamma 3.0 0 -dw 1.9e-9 184 1.85 3.85 - -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 # ref. 1 + -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 + -viscosity 8.37e-2 -0.458 1.54e-2 0.340 1.79e-2 5.02e-2 0.7381 #AmmH+ = AmmH+ # -gamma 2.5 0 # -dw 1.98e-9 312 0.95 4.53 -# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 # ref. 1 +# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 +# -viscosity 7.25e-2 -0.142 1.97e-2 8.44e-3 3.92e-2 0.945 H3BO3 = H3BO3 -dw 1.1e-9 -Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt PO4-3 = PO4-3 -gamma 4.0 0 -dw 0.612e-9 - -Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 # ref. 2 + -Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 F- = F- -gamma 3.5 0 - -dw 1.46e-9 - -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 # ref. 2 + -dw 1.46e-9 10 + -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 Li+ = Li+ -gamma 6.0 0 -dw 1.03e-9 80 -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138 + -viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 Br- = Br- -gamma 3.0 0 -dw 2.01e-9 258 - -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 # ref. 2 + -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 + -viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.820 Zn+2 = Zn+2 -gamma 5.0 0 -dw 0.715e-9 - -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 # ref. 2 + -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 Cd+2 = Cd+2 -dw 0.717e-9 - -Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1 # ref. 2 + -Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1 Pb+2 = Pb+2 -dw 0.945e-9 -Vm -.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt Cu+2 = Cu+2 -gamma 6.0 0 -dw 0.733e-9 - -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 # ref. 2 + -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 # redox-uncoupled gases Hdg = Hdg # H2 -dw 5.13e-9 @@ -175,19 +188,20 @@ Oxg = Oxg # O2 -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt Mtg = Mtg # CH4 -dw 1.85e-9 - -Vm 9.01 -1.11 0 -1.85 -1.50 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125 + -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 Ntg = Ntg # N2 -dw 1.96e-9 -Vm 7 # Pray et al., 1952, IEC 44. 1146 H2Sg = H2Sg # H2S -dw 2.1e-9 - -Vm 1.39 28.3 0 -7.22 -0.59 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125 + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 # aqueous species H2O = OH- + H+ -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 -gamma 3.5 0 -dw 5.27e-9 548 0.52 1e-10 - -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 # ref. 1 + -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 + -viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH 2 H2O = O2 + 4 H+ + 4 e- -log_k -86.08 -delta_h 134.79 kcal @@ -198,19 +212,25 @@ H2O = OH- + H+ -delta_h -1.759 kcal -dw 5.13e-9 -Vm 6.52 0.78 0.12 # supcrt +H+ + Cl- = HCl + -log_k -0.5 + -analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50C + -gamma 0 0.4256 + -viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223 CO3-2 + H+ = HCO3- -log_k 10.329 -delta_h -3.561 kcal - -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 + -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 -gamma 5.4 0 - -dw 1.18e-9 0 1.43 1e-10 - -Vm 8.472 0 -11.5 0 1.56 0 0 146 3.16e-3 1 # ref. 1 + -dw 1.18e-9 -163 0.808 -3.18 + -Vm 9.14 -1.64 -12.00 0 1.63 0 0 132 0 0.667 + -viscosity 0 0.670 1.03e-2 0 0 0 1.082 CO3-2 + 2 H+ = CO2 + H2O -log_k 16.681 -delta_h -5.738 kcal -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 -dw 1.92e-9 - -Vm 7.29 0.92 2.07 -1.23 -1.60 # ref. 1 + McBride et al. 2015, JCED 60, 171 + -Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171 2CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T -log_k -1.8 -analytical_expression 8.68 -0.0103 -2190 @@ -219,13 +239,13 @@ CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O -log_k 41.071 -delta_h -61.039 kcal -dw 1.85e-9 - -Vm 9.01 -1.11 0 -1.85 -1.50 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125 + -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 SO4-2 + H+ = HSO4- -log_k 1.988 -delta_h 3.85 kcal -analytic -56.889 0.006473 2307.9 19.8858 -dw 1.33e-9 - -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 # ref. 1 + -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 HS- = S-2 + H+ -log_k -12.918 -delta_h 12.1 kcal @@ -242,7 +262,7 @@ HS- + H+ = H2S -delta_h -5.30 kcal -analytical -11.17 0.02386 3279.0 -dw 2.1e-9 - -Vm 1.39 28.3 0 -7.22 -0.59 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125 + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 2H2S = (H2S)2 # activity correction for H2S solubility at high P, T -analytical_expression 10.227 -0.01384 -2200 -Vm 36.41 -71.95 0 0 2.58 @@ -267,29 +287,34 @@ NO3- + 2 H+ + 2 e- = NO2- + H2O -delta_h -312.130 kcal -dw 1.96e-9 -Vm 7 # Pray et al., 1952, IEC 44. 1146 +#AmmH+ = Amm + H+ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O -log_k 119.077 -delta_h -187.055 kcal -gamma 2.5 0 -dw 1.98e-9 312 0.95 4.53 - -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 # ref. 1 + -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 + -viscosity 7.25e-2 -0.142 1.97e-2 8.44e-3 3.92e-2 0.945 NH4+ = NH3 + H+ -log_k -9.252 -delta_h 12.48 kcal -analytic 0.6322 -0.001225 -2835.76 -dw 2.28e-9 - -Vm 6.69 2.8 3.58 -2.88 1.43 # ref. 2 + -Vm 6.69 2.8 3.58 -2.88 1.43 #NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O # -log_k 119.077 # -delta_h -187.055 kcal # -gamma 2.5 0 -# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 # ref. 1 - +# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 #AmmH+ + SO4-2 = AmmHSO4- NH4+ + SO4-2 = NH4SO4- - -log_k 1.11 - -Vm 14.0 0 -35.2 0 0 0 12.3 0 -0.141 1 # ref. 2 + -log_k 1.1 + -delta_h -0.47 kcal + -gamma 0 0 + -Vm 13.69 0 -33.54 0 0 0 11.99 0 -0.134 1 + -dw 7.46e-10 + -viscosity -0.109 0.242 1.218e-3 -3.14e-2 8.9e-3 1.631 0.255 H3BO3 = H2BO3- + H+ -log_k -9.24 -delta_h 3.224 kcal @@ -310,17 +335,17 @@ PO4-3 + H+ = HPO4-2 -delta_h -3.530 kcal -gamma 5.0 0 -dw 0.69e-9 - -Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1 # ref. 2 + -Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1 PO4-3 + 2 H+ = H2PO4- -log_k 19.553 -delta_h -4.520 kcal -gamma 5.4 0 -dw 0.846e-9 - -Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1 # ref. 2 + -Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1 PO4-3 + 3H+ = H3PO4 log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3 delta_h -10.1 kJ - -Vm 7.47 12.4 6.29 -3.29 0 # ref. 2 + -Vm 7.47 12.4 6.29 -3.29 0 H+ + F- = HF -log_k 3.18 -delta_h 3.18 kcal @@ -380,16 +405,25 @@ Mg+2 + CO3-2 = MgCO3 -Vm -.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt Mg+2 + H+ + CO3-2 = MgHCO3+ -log_k 11.399 - -delta_h -2.771 kcal + -delta_h -2.771 kcal -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 -gamma 4.0 0 -dw 4.78e-10 -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt Mg+2 + SO4-2 = MgSO4 - -log_k 2.37 - -delta_h 4.550 kcal - -dw 4.45e-10 - -Vm 2.4 -0.97 6.1 -2.74 # est'd + -log_k 2.42; -delta_h 19.0 kJ + -analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -gamma 0 0.20 + -Vm 13.18 -25.67 -21.23 0 0.800 0 0 0 0 0 + -dw 4.45e-10 + -viscosity -0.590 0.768 -3.8e-4 0.283 1.1e-3 1.09 0 +SO4-2 + MgSO4 = Mg(SO4)2-2 + -log_k 0.52; -delta_h -13.6 kJ + -analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -gamma 7 0.047 + -Vm 12.725 -28.73 0.219 0 -0.264 0 23.44 0 0.213 5.1e-2 + -Dw 1e-9 -2926 6.10e-2 -5.41 + -viscosity -0.162 9.6e-4 -4.65e-2 0.179 1.56e-2 1.66 0 Mg+2 + PO4-3 = MgPO4- -log_k 6.589 -delta_h 3.10 kcal @@ -408,40 +442,43 @@ Mg+2 + F- = MgF+ -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt Na+ + OH- = NaOH -log_k -10 # remove this complex -Na+ + CO3-2 = NaCO3- - -log_k 1.27 - -delta_h 8.91 kcal - -dw 1.2e-9 0 1e-10 1e-10 - -Vm 3.89 -8.23e-4 20 -9.44 3.02 9.05e-3 3.07 0 0.0233 1 # ref. 1 -Na+ + HCO3- = NaHCO3 - -log_k -0.25 - -delta_h -1 kcal - -dw 6.73e-10 - -Vm 0.431 # ref. 1 +# Na+ + CO3-2 = NaCO3- # the HCO3- and CO3-2 cmplxs are not necessary for the SC + # -log_k 1.27 + # -delta_h 8.91 kcal + # -dw 1.2e-9 -400 1e-10 1e-10 + # -Vm 3.812 0.196 20.0 -9.60 3.02 1e-5 2.65 0 2.54e-2 1 + # -viscosity 0.104 -1.65 0.169 8.66e-2 2.60e-2 1.76 -0.90 +# Na+ + HCO3- = NaHCO3 + # -log_k 0.14 + # -delta_h -6.71 kcal + # -dw 6.73e-10 -400 1e-10 1e-10 + # -Vm 6.22 + # -viscosity -0.026 0 0 -0.182 0 3 Na+ + SO4-2 = NaSO4- - -log_k 0.7 - -delta_h 1.120 kcal - -gamma 5.4 0 - -dw 1.33e-9 0 0.57 1e-10 - -Vm 1e-5 16.4 -0.0678 -1.05 4.14 0 6.86 0 0.0242 0.53 # ref. 1 + -log_k 0.6; -delta_h -14.4 kJ + -analytical_expression -7.99 1.637e-2 0 0 3.29e5 # mirabilite/thenardite solubilities, 0 - 200 oC + -gamma 0 0 + -Vm 9.993 -8.75 0 -2.95 2.59 0 8.40 0 -1.82e-2 0.672 + -dw 1.183e-9 438 1e-10 1e-10 + -viscosity 7.94e-2 6.96e-2 1.51e-2 7.62e-2 2.84e-2 1.74 0.120 Na+ + HPO4-2 = NaHPO4- -log_k 0.29 -gamma 5.4 0 - -Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1 # ref. 2 + -Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1 Na+ + F- = NaF -log_k -0.24 -Vm 2.7483 -1.0708 6.1709 -2.7347 -.030 # supcrt K+ + SO4-2 = KSO4- - -log_k 0.85 - -delta_h 2.250 kcal - -analytical 3.106 0.0 -673.6 - -gamma 5.4 0 - -dw 1.5e-9 0 1e-10 1e10 - -Vm 6.8 7.06 3.0 -2.07 1.1 0 0 0 0 1 # ref. 1 + -log_k 0.6; -delta_h -10.4 kJ + -analytical_expression -4.022 8.217e-3 0 0 1.90e5 # arcanite solubility, 0 - 200 oC + -gamma 0 8.3e-3 + -Vm 8.942 -5.05 -15.03 0 3.61 0 25.14 0 -5.06e-2 0.166 + -dw 5.11e-10 1694 -0.587 -4.43 + -viscosity -2.71 3.09 6e-4 -0.629 9.38e-2 0.778 0.975 K+ + HPO4-2 = KHPO4- -log_k 0.29 -gamma 5.4 0 - -Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1 # ref. 2 + -Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1 Fe+2 + H2O = FeOH+ + H+ -log_k -9.5 -delta_h 13.20 kcal @@ -459,7 +496,7 @@ Fe+2 + HCO3- = FeHCO3+ Fe+2 + SO4-2 = FeSO4 -log_k 2.25 -delta_h 3.230 kcal - -Vm -13 0 123 # ref. 2 + -Vm -13 0 123 Fe+2 + HSO4- = FeHSO4+ -log_k 1.08 Fe+2 + 2HS- = Fe(HS)2 @@ -547,14 +584,14 @@ Mn+2 + 3H2O = Mn(OH)3- + 3H+ Mn+2 + Cl- = MnCl+ -log_k 0.61 -gamma 5.0 0 - -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 # ref. 2 + -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 Mn+2 + 2 Cl- = MnCl2 -log_k 0.25 - -Vm 1e-5 0 144 # ref. 2 + -Vm 1e-5 0 144 Mn+2 + 3 Cl- = MnCl3- -log_k -0.31 -gamma 5.0 0 - -Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1 # ref. 2 + -Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1 Mn+2 + CO3-2 = MnCO3 -log_k 4.9 Mn+2 + HCO3- = MnHCO3+ @@ -563,11 +600,11 @@ Mn+2 + HCO3- = MnHCO3+ Mn+2 + SO4-2 = MnSO4 -log_k 2.25 -delta_h 3.370 kcal - -Vm -1.31 -1.83 62.3 -2.7 # ref. 2 + -Vm -1.31 -1.83 62.3 -2.7 Mn+2 + 2 NO3- = Mn(NO3)2 -log_k 0.6 -delta_h -0.396 kcal - -Vm 6.16 0 29.4 0 0.9 # ref. 2 + -Vm 6.16 0 29.4 0 0.9 Mn+2 + F- = MnF+ -log_k 0.84 -gamma 5.0 0 @@ -580,7 +617,7 @@ Al+3 + H2O = AlOH+2 + H+ -delta_h 11.49 kcal -analytic -38.253 0.0 -656.27 14.327 -gamma 5.4 0 - -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # ref. 2 and Barta and Hepler, 1986, Can. J. Chem. 64, 353. + -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # Barta and Hepler, 1986, Can. J. Chem. 64, 353. Al+3 + 2 H2O = Al(OH)2+ + 2 H+ -log_k -10.1 -delta_h 26.90 kcal @@ -699,11 +736,11 @@ Cu+2 + Cl- = CuCl+ -log_k 0.43 -delta_h 8.65 kcal -gamma 4.0 0 - -Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1 # ref. 2 + -Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1 Cu+2 + 2Cl- = CuCl2 -log_k 0.16 -delta_h 10.56 kcal - -Vm 26.8 0 -136 # ref. 2 + -Vm 26.8 0 -136 Cu+2 + 3Cl- = CuCl3- -log_k -2.29 -delta_h 13.69 kcal @@ -731,7 +768,7 @@ Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+ Cu+2 + SO4-2 = CuSO4 -log_k 2.31 -delta_h 1.220 kcal - -Vm 5.21 0 -14.6 # ref. 2 + -Vm 5.21 0 -14.6 Cu+2 + 3HS- = Cu(HS)3- -log_k 25.9 Zn+2 + H2O = ZnOH+ + H+ @@ -747,21 +784,21 @@ Zn+2 + Cl- = ZnCl+ -log_k 0.43 -delta_h 7.79 kcal -gamma 4.0 0 - -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 # ref. 2 + -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 Zn+2 + 2 Cl- = ZnCl2 -log_k 0.45 -delta_h 8.5 kcal - -Vm -10.1 4.57 241 -2.97 -1e-3 # ref. 2 + -Vm -10.1 4.57 241 -2.97 -1e-3 Zn+2 + 3Cl- = ZnCl3- -log_k 0.5 -delta_h 9.56 kcal -gamma 4.0 0 - -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 # ref. 2 + -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 Zn+2 + 4Cl- = ZnCl4-2 -log_k 0.2 -delta_h 10.96 kcal -gamma 5.0 0 - -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 # ref. 2 + -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 Zn+2 + H2O + Cl- = ZnOHCl + H+ -log_k -7.48 Zn+2 + 2HS- = Zn(HS)2 @@ -777,10 +814,10 @@ Zn+2 + HCO3- = ZnHCO3+ Zn+2 + SO4-2 = ZnSO4 -log_k 2.37 -delta_h 1.36 kcal - -Vm 2.51 0 18.8 # ref. 2 + -Vm 2.51 0 18.8 Zn+2 + 2SO4-2 = Zn(SO4)2-2 -log_k 3.28 - -Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 # ref. 2 + -Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 Zn+2 + Br- = ZnBr+ -log_k -0.58 Zn+2 + 2Br- = ZnBr2 @@ -806,19 +843,19 @@ Cd+2 + H2O + Cl- = CdOHCl + H+ Cd+2 + NO3- = CdNO3+ -log_k 0.4 -delta_h -5.2 kcal - -Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1 # ref. 2 + -Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1 Cd+2 + Cl- = CdCl+ -log_k 1.98 -delta_h 0.59 kcal - -Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1 # ref. 2 + -Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1 Cd+2 + 2 Cl- = CdCl2 -log_k 2.6 -delta_h 1.24 kcal - -Vm 5.53 # ref. 2 + -Vm 5.53 Cd+2 + 3 Cl- = CdCl3- -log_k 2.4 -delta_h 3.9 kcal - -Vm 4.6 0 83.9 0 0 0 0 0 0 1 # ref. 2 + -Vm 4.6 0 83.9 0 0 0 0 0 0 1 Cd+2 + CO3-2 = CdCO3 -log_k 2.9 Cd+2 + 2CO3-2 = Cd(CO3)2-2 @@ -828,10 +865,10 @@ Cd+2 + HCO3- = CdHCO3+ Cd+2 + SO4-2 = CdSO4 -log_k 2.46 -delta_h 1.08 kcal - -Vm 10.4 0 57.9 # ref. 2 + -Vm 10.4 0 57.9 Cd+2 + 2SO4-2 = Cd(SO4)2-2 -log_k 3.5 - -Vm -6.29 0 -93 0 9.5 7 0 0 0 1 # ref. 2 + -Vm -6.29 0 -93 0 9.5 7 0 0 0 1 Cd+2 + Br- = CdBr+ -log_k 2.17 -delta_h -0.81 kcal @@ -913,7 +950,7 @@ Calcite CaCO3 = CO3-2 + Ca+2 -log_k -8.48 -delta_h -2.297 kcal - -analytic 17.118 -0.046528 -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982 + -analytic 17.118 -0.046528 -3496 # 0 - 250C, Ellis, 1959, Plummer and Busenberg, 1982 -Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3) Aragonite CaCO3 = CO3-2 + Ca+2 @@ -925,7 +962,7 @@ Dolomite CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 -log_k -17.09 -delta_h -9.436 kcal - -analytic 31.283 -0.0898 -6438 # 25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275. + -analytic 31.283 -0.0898 -6438 # 25C: Hemingway and Robie, 1994; 50175C: Bnzeth et al., 2018, GCA 224, 262-275. -Vm 64.5 Siderite FeCO3 = Fe+2 + CO3-2 @@ -975,6 +1012,35 @@ Barite -delta_h 6.35 kcal -analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960 -Vm 52.9 +Arcanite + K2SO4 = SO4-2 + 2 K+ + log_k -1.776; -delta_h 5 kcal + -analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3 + # Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06 + -Vm 65.5 +Mirabilite + Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O + -analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3 + Vm 216 +Thenardite + Na2SO4 = 2 Na+ + SO4-2 + -analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 + -Vm 52.9 +Epsomite + MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O + log_k -1.74; -delta_h 10.57 kJ + -analytical_expression -3.59 6.21e-3 + Vm 147 +Hexahydrite + MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O + log_k -1.57; -delta_h 2.35 kJ + -analytical_expression -1.978 1.38e-3 + Vm 132 +Kieserite + MgSO4:H2O = Mg+2 + SO4-2 + H2O + log_k -1.16; -delta_h 9.22 kJ + -analytical_expression 29.485 -5.07e-2 0 -2.662 -7.95e5 + Vm 53.8 Hydroxyapatite Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 -log_k -3.421 @@ -1139,9 +1205,7 @@ CO2(g) H2O(g) H2O = H2O -log_k 1.506; delta_h -44.03 kJ - -T_c 647.3 - -P_c 217.60 - -Omega 0.344 + -T_c 647.3; -P_c 217.60; -Omega 0.344 -analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6 O2(g) O2 = O2 @@ -1163,12 +1227,12 @@ H2S(g) H2S = H+ + HS- log_k -7.93 -delta_h 9.1 - -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 -T_c 373.2; -P_c 88.20; -Omega 0.1 CH4(g) CH4 = CH4 -log_k -2.8 - -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100C -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 #Amm(g) # Amm = Amm @@ -1193,13 +1257,13 @@ Ntg(g) Mtg(g) Mtg = Mtg -log_k -2.8 - -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100C -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 H2Sg(g) H2Sg = H+ + HSg- log_k -7.93 -delta_h 9.1 - -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 -T_c 373.2 ; -P_c 88.20 ; -Omega 0.1 Melanterite FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2 @@ -1838,15 +1902,28 @@ END # W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation, # W is fitted on measured solution densities. # z is charge of the solute species. -# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic). -# a0 is the ion-size parameter in the extended Debye-Hückel equation: +# Av is the Debye-Hckel limiting slope (DH_AV in PHREEQC basic). +# a0 is the ion-size parameter in the extended Debye-Hckel equation: # f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), # a0 = -gamma x for cations, = 0 for anions. # For details, consult ref. 1. +# ============================================================================================= +# The viscosity is calculated with a (modified) Jones-Dole equation: +# viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i) +# Parameters are for calculating the B and D terms: +# -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0 +# # b0 b1 b2 d1 d2 d3 tan +# z_i is absolute charge number, m_i is molality of i +# B_i = b0 + b1 exp(-b2 * tc) +# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions +# D_i = d1 + exp(-d2 tc) +# n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 m_i)d^3 / (2 + fI), fI is an ionic strength term. +# For details, consult ref. 4. # -# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67. -# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725. +# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 4967. +# ref. 2: Procedures from ref. 1 using data compiled by Lalibert, 2009, J. Chem. Eng. Data 54, 1725. # ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113. +# ref. 4: Appelo and Parkhurst in prep., for details see subroutine viscosity in transport.cpp # # ============================================================================================= # It remains the responsibility of the user to check the calculated results, for example with diff --git a/pitzer.dat b/pitzer.dat index 138b78c8..87fd7095 100644 --- a/pitzer.dat +++ b/pitzer.dat @@ -1,8 +1,7 @@ -# Pitzer.DAT for calculating pressure dependence of reactions -# and temperature dependence to 200 °C. With -# molal volumina of aqueous species and of minerals, and -# critical temperatures and pressures of gases used in Peng-Robinson's EOS. +# Pitzer.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution, using +# diffusion coefficients of species, molal volumina of aqueous species and minerals, and critical temperatures and pressures of gases used in Peng-Robinson's EOS. # Details are given at the end of this file. + SOLUTION_MASTER_SPECIES Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05 B B(OH)3 0 B 10.81 @@ -37,54 +36,66 @@ Ntg Ntg 0 Ntg 28.0134 # N2 gas SOLUTION_SPECIES H+ = H+ -dw 9.31e-9 1000 0.46 1e-10 # The dw parameters are defined in ref. 4. -# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * TK * 0.89 / (298.15 * viscos) +# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc # Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75))) + -viscosity 9.35e-2 -7.87e-2 2.89e-2 2.7e-4 3.42e-2 1.704 # for viscosity parameters see ref. 5 e- = e- H2O = H2O Li+ = Li+ -dw 1.03e-9 80 - -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138 + -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # The apparent volume parameters are defined in ref. 1 & 2. For Li+ additional data from Ellis, 1968, J. Chem. Soc. A, 1138 + -viscosity 0.162 -2.41e-2 3.91e-2 9.6e-4 6.3e-4 2.094 Na+ = Na+ -dw 1.33e-9 122 1.52 3.70 - -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # ref. 1 + -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # for calculating densities (rho) when I > 3... # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 + -viscosity 0.139 -8.71e-2 1.24e-2 1.45e-2 7.5e-3 1.062 K+ = K+ -dw 1.96e-9 395 2.5 21 - -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.70 0 1 # ref. 1 + -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.70 0 1 + -viscosity 0.114 -0.203 1.60e-2 2.42e-2 2.53e-2 0.682 Mg+2 = Mg+2 -dw 0.705e-9 111 2.4 13.7 - -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 # ref. 1 + -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 + -viscosity 0.423 0 0 1.67e-3 8.1e-3 2.50 Ca+2 = Ca+2 - -dw 0.793e-9 97 3.4 24.6 - -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # ref. 1 + -dw 0.793e-9 97 3.4 24.6 + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 + -viscosity 0.379 -0.171 3.59e-2 1.55e-3 9.0e-3 2.282 Sr+2 = Sr+2 -dw 0.794e-9 161 - -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 # ref. 1 + -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 + -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 Ba+2 = Ba+2 -dw 0.848e-9 46 - -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 # ref. 1 + -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 + -viscosity 0.339 -0.226 1.38e-2 3.06e-2 0 0.768 Mn+2 = Mn+2 -dw 0.688e-9 -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # ref. 2 Fe+2 = Fe+2 -dw 0.719e-9 - -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 # ref. 1 + -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 Cl- = Cl- -dw 2.03e-9 194 1.6 6.9 - -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 # ref. 1 + -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 + -viscosity 0 0 0 0 0 0 1 # the reference solute CO3-2 = CO3-2 - -dw 0.955e-9 0 1.12 2.84 - -Vm 4.91 0 0 -5.41 4.76 0 0.386 89.7 -1.57e-2 1 # ref. 1 + -dw 0.955e-9 225 1.002 3.96 + -Vm 8.569 -10.40 -19.38 3e-4 4.61 0 2.99 0 -3.23e-2 0.872 + -viscosity 0 0.296 3.63e-2 2e-4 -1.90e-2 1.881 -1.754 SO4-2 = SO4-2 - -dw 1.07e-9 34 4.46 25.9 - -Vm -7.77 43.17 141.1 -42.45 3.794 0 4.97 26.5 -5.77e-2 0.45 # ref. 1 + -dw 1.07e-9 138 3.95 25.9 + -Vm 8.75 5.48 0 -6.41 3.32 0 0 0 -9.33E-2 0 + -viscosity -7.63e-2 0.229 1.34e-2 1.76e-3 -1.52e-3 2.079 0.271 B(OH)3 = B(OH)3 -dw 1.1e-9 -Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt Br- = Br- -dw 2.01e-9 258 -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 # ref. 2 + -viscosity -1.16e-2 -5.23e-2 5.54e-2 1.22e-2 0.119 0.9969 0.818 H4SiO4 = H4SiO4 -dw 1.10e-9 -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 @@ -97,36 +108,38 @@ Oxg = Oxg # O2 -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt Mtg = Mtg # CH4 -dw 1.85e-9 - -Vm 9.01 -1.11 0 -1.85 -1.50 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125 + -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 Ntg = Ntg # N2 -dw 1.96e-9 -Vm 7 # Pray et al., 1952, IEC 44. 1146 H2Sg = H2Sg # H2S -dw 2.1e-9 - -Vm 1.39 28.3 0 -7.22 -0.59 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125 + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 # aqueous species H2O = OH- + H+ -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 -dw 5.27e-9 548 0.52 1e-10 - -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 # ref. 1 + -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 + -viscosity -5.45e-2 0.142 1.45e-2 -3e-5 0 3.231 -1.791 # < 5 M Li,Na,KOH CO3-2 + H+ = HCO3- log_k 10.3393 delta_h -3.561 kcal -analytic 107.8975 0.03252849 -5151.79 -38.92561 563713.9 - -dw 1.18e-9 0 1.43 1e-10 - -Vm 8.54 0 -11.7 0 1.6 0 0 116 0 1 # ref. 1 + -dw 1.18e-9 -79.0 0.956 -3.29 + -Vm 9.463 -2.49 -11.92 0 1.63 0 0 130 0 0.691 + -viscosity 0 0.633 7.2e-3 0 0 0 1.087 CO3-2 + 2 H+ = CO2 + H2O log_k 16.6767 delta_h -5.738 kcal -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 -dw 1.92e-9 - -Vm 7.29 0.92 2.07 -1.23 -1.60 # ref. 1 + McBride et al. 2015, JCED 60, 171 + -Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171 SO4-2 + H+ = HSO4- log_k 1.979 delta_h 4.91 kcal -analytic -5.3585 0.0183412 557.2461 -dw 1.33e-9 - -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 # ref. 1 + -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 H2Sg = HSg- + H+ log_k -6.994 delta_h 5.30 kcal @@ -240,7 +253,7 @@ Calcite CaCO3 = CO3-2 + Ca+2 log_k -8.406 delta_h -2.297 kcal - -analytic 8.481 -0.032644 -2133 # ref. 3 + data from Ellis, 1959, Plummer and Busenberg, 1982 + -analytic 8.481 -0.032644 -2133 # ref. 3 with data from Ellis, 1959, Plummer and Busenberg, 1982 -Vm 36.9 Carnallite KMgCl3:6H2O = K+ + Mg+2 + 3Cl- + 6H2O @@ -271,7 +284,7 @@ Dolomite CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 log_k -17.09 delta_h -9.436 kcal - -analytic -120.63 -0.1051 0 54.509 # 50–175°C, Bénézeth et al., 2018, GCA 224, 262-275. + -analytic -120.63 -0.1051 0 54.509 # 50175C, Bnzeth et al., 2018, GCA 224, 262-275. -Vm 64.5 Enstatite MgSiO3 + 2 H+ = - H2O + Mg+2 + H4SiO4 # llnl.dat @@ -481,11 +494,11 @@ Ntg(g) T_c 126.2 ; -P_c 33.50 ; -Omega 0.039 Mtg(g) Mtg = Mtg - -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100C T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 H2Sg(g) H2Sg = H+ + HSg- - -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 T_c 373.2 ; -P_c 88.20 ; -Omega 0.1 PITZER -B0 @@ -676,7 +689,7 @@ PITZER Cl- CO2 -0.005 Cl- H2Sg -0.005 Cl- (H2Sg)2 -0.005 - CO2 CO2 -1.34e-2 348 0.803 # new VM("CO2"), CO2 solubilities at high P, 0 - 150°C + CO2 CO2 -1.34e-2 348 0.803 # new VM("CO2"), CO2 solubilities at high P, 0 - 150C CO2 HSO4- -0.003 CO2 K+ 0.051 CO2 Mg+2 0.183 @@ -980,18 +993,31 @@ END # W * QBrn is the energy of solvation, QBrn is the pressure dependence of the Born equation, # W is fitted on measured solution densities. # z is charge of the solute species. -# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic). -# a0 is the ion-size parameter in the extended Debye-Hückel equation: +# Av is the Debye-Hckel limiting slope (DH_AV in PHREEQC basic). +# a0 is the ion-size parameter in the extended Debye-Hckel equation: # f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), # a0 = -gamma x for cations, = 0 for anions. # For details, consult ref. 1. +# ============================================================================================= +# The viscosity is calculated with a (modified) Jones-Dole equation: +# viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i) +# Parameters are for calculating the B and D terms: +# -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0 +# # b0 b1 b2 d1 d2 d3 tan +# z_i is absolute charge number, m_i is molality of i +# B_i = b0 + b1 exp(-b2 * tc) +# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions +# D_i = d1 + exp(-d2 tc) +# n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 m_i)d^3 / (2 + fI), fI is an ionic strength term. +# For details, consult ref. 5. # -# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67. -# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725. -# ref. 3: Appelo, 2015, Appl. Geochem. 55, 62–71. +# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 4967. +# ref. 2: Procedures from ref. 1 using data compiled by Lalibert, 2009, J. Chem. Eng. Data 54, 1725. +# ref. 3: Appelo, 2015, Appl. Geochem. 55, 6271. # http://www.hydrochemistry.eu/pub/pitzer_db/appendix.zip contains example files # for the high P,T Pitzer model and improvements for Calcite. # ref. 4: Appelo, 2017, Cem. Concr. Res. 101, 102-113. +# ref. 5: Appelo and Parkhurst in prep., for parameters see subroutine viscosity in transport.cpp # # ============================================================================================= # It remains the responsibility of the user to check the calculated results, for example with From 5278d54f1f525e42f2d873ba76705ea112d017fa Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Tue, 18 Apr 2023 16:58:45 -0600 Subject: [PATCH 05/57] Fixed Sg gfw and alkalinity in Amm.dat, phreeqc.dat, and pitzer.dat. Updated RELEASE.TXT --- Amm.dat | 2 +- phreeqc.dat | 2 +- pitzer.dat | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/Amm.dat b/Amm.dat index 3b7466d4..a787308a 100644 --- a/Amm.dat +++ b/Amm.dat @@ -56,7 +56,7 @@ Cu(+1) Cu+1 0 Cu Hdg Hdg 0 Hdg 2.016 # H2 gas Oxg Oxg 0 Oxg 32 # O2 gas Mtg Mtg 0 Mtg 16.032 # CH4 gas -Sg H2Sg 1.0 H2Sg 34.08 +Sg H2Sg 0.0 H2Sg 32.064 # H2S gas Ntg Ntg 0 Ntg 28.0134 # N2 gas SOLUTION_SPECIES diff --git a/phreeqc.dat b/phreeqc.dat index 4883650d..aec087ef 100644 --- a/phreeqc.dat +++ b/phreeqc.dat @@ -56,7 +56,7 @@ Cu(+1) Cu+1 0 Cu Hdg Hdg 0 Hdg 2.016 # H2 gas Oxg Oxg 0 Oxg 32 # O2 gas Mtg Mtg 0 Mtg 16.032 # CH4 gas -Sg H2Sg 1.0 H2Sg 34.08 +Sg H2Sg 0.0 H2Sg 32.064 # H2S gas Ntg Ntg 0 Ntg 28.0134 # N2 gas SOLUTION_SPECIES diff --git a/pitzer.dat b/pitzer.dat index 87fd7095..abb32e6d 100644 --- a/pitzer.dat +++ b/pitzer.dat @@ -30,7 +30,7 @@ Sr Sr+2 0 Sr 87.62 Hdg Hdg 0 Hdg 2.016 # H2 gas Oxg Oxg 0 Oxg 32 # Oxygen gas Mtg Mtg 0.0 Mtg 16.032 # CH4 gas -Sg H2Sg 1.0 H2Sg 34.08 # H2S gas +Sg H2Sg 0.0 H2Sg 32.064 # H2S gas Ntg Ntg 0 Ntg 28.0134 # N2 gas SOLUTION_SPECIES From 2f8712a3c94ee3c5300befc90aeeac8462e6ba18 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Wed, 19 Apr 2023 12:45:43 -0600 Subject: [PATCH 06/57] Tweaked RELEASE.TXT, fixed another GFW, this time redox.dat --- redox/redox.dat | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/redox/redox.dat b/redox/redox.dat index 794659a7..5147774a 100644 --- a/redox/redox.dat +++ b/redox/redox.dat @@ -23,8 +23,8 @@ SOLUTION_MASTER_SPECIES Cl Cl- 0 Cl 35.453 C CO3-2 2 HCO3 12.0111 C(4) CO3-2 2 HCO3 12.0111 - Methane MethaneH4 0 MethaneH4 16.0143 - Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05 + Methane MethaneH4 0 MethaneH4 12.0111 + Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05 Sulfate SulfateO4-2 0 SulfateO4 32.064 Sulfide HSulfide- 1 Sulfide 32.064 Nitrate NitrateO3- 0 Nitrate 14.0067 From f9d7fa2d92e20b208e1dafc7f3bf04ed33b19b2c Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Mon, 22 May 2023 11:36:02 -0600 Subject: [PATCH 07/57] Tony's changes May 5 and 7. --- Amm.dat | 52 +++++++++++++++++++++++++++++----------------------- phreeqc.dat | 53 +++++++++++++++++++++++++++++------------------------ pitzer.dat | 5 +++-- 3 files changed, 61 insertions(+), 49 deletions(-) diff --git a/Amm.dat b/Amm.dat index a787308a..e40c6bb2 100644 --- a/Amm.dat +++ b/Amm.dat @@ -126,9 +126,9 @@ Cl- = Cl- -viscosity 0 0 0 0 0 0 1 # the reference solute CO3-2 = CO3-2 -gamma 5.4 0 - -dw 0.955e-9 27.4 13.7 94.1 - -Vm 8.61 -10.26 -19.54 -0.150 4.63 0 3.32 0 -3.56e-2 0.770 - -viscosity 0 0.289 3.70e-2 5e-5 -3.03e-2 2.013 -2.04 + -dw 0.955e-9 28.9 14.3 98.1 + -Vm 8.69 -10.2 -20.31 -0.131 4.65 0 3.75 0 -4.04e-2 0.678 + -viscosity 0 0.301 4.12e-2 1.44e-3 1.41e-2 1.364 -2.00 SO4-2 = SO4-2 -gamma 5.0 -0.04 -dw 1.07e-9 187 2.64 22.6 @@ -143,7 +143,7 @@ AmmH+ = AmmH+ -gamma 2.5 0 -dw 1.98e-9 312 0.95 4.53 -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 - -viscosity 7.25e-2 -0.142 1.97e-2 8.44e-3 3.92e-2 0.945 + -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 H3BO3 = H3BO3 -dw 1.1e-9 -Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt @@ -190,7 +190,7 @@ Mtg = Mtg # CH4 -dw 1.85e-9 -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 Ntg = Ntg # N2 - -dw 1.96e-9 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 -Vm 7 # Pray et al., 1952, IEC 44. 1146 H2Sg = H2Sg # H2S -dw 2.1e-9 @@ -222,18 +222,21 @@ CO3-2 + H+ = HCO3- -delta_h -3.561 kcal -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 -gamma 5.4 0 - -dw 1.18e-9 -163 0.808 -3.18 - -Vm 9.14 -1.64 -12.00 0 1.63 0 0 132 0 0.667 - -viscosity 0 0.670 1.03e-2 0 0 0 1.082 + -dw 1.18e-9 -182 0.351 -4.94 + -Vm 9.03 -7.03e-2 -13.38 0 2.05 0 0 128 0 0.8242 + -dw 1.18e-9 -182 0.351 -4.94 + -viscosity 0 0.117 -2.91e-2 0 0 0 0.896 CO3-2 + 2 H+ = CO2 + H2O -log_k 16.681 -delta_h -5.738 kcal -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 - -dw 1.92e-9 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 -Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171 + -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 2CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T -log_k -1.8 -analytical_expression 8.68 -0.0103 -2190 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 -Vm 14.58 1.84 4.14 -2.46 -3.20 CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O -log_k 41.071 @@ -265,6 +268,7 @@ HS- + H+ = H2S -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 2H2S = (H2S)2 # activity correction for H2S solubility at high P, T -analytical_expression 10.227 -0.01384 -2200 + -dw 2.1e-9 -Vm 36.41 -71.95 0 0 2.58 H2Sg = HSg- + H+ -log_k -6.994 @@ -275,6 +279,7 @@ H2Sg = HSg- + H+ -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt 2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T -analytical_expression 10.227 -0.01384 -2200 + -dw 2.1e-9 -Vm 36.41 -71.95 0 0 2.58 NO3- + 2 H+ + 2 e- = NO2- + H2O -log_k 28.570 @@ -285,7 +290,7 @@ NO3- + 2 H+ + 2 e- = NO2- + H2O 2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O -log_k 207.08 -delta_h -312.130 kcal - -dw 1.96e-9 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 -Vm 7 # Pray et al., 1952, IEC 44. 1146 AmmH+ = Amm + H+ -log_k -9.252 @@ -293,18 +298,18 @@ AmmH+ = Amm + H+ -analytic 0.6322 -0.001225 -2835.76 -dw 2.28e-9 -Vm 6.69 2.8 3.58 -2.88 1.43 + -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 #NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O # -log_k 119.077 # -delta_h -187.055 kcal # -gamma 2.5 0 # -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 AmmH+ + SO4-2 = AmmHSO4- - -log_k 1.1 - -delta_h -0.47 kcal - -gamma 0 0 - -Vm 13.69 0 -33.54 0 0 0 11.99 0 -0.134 1 - -dw 7.46e-10 - -viscosity -0.109 0.242 1.218e-3 -3.14e-2 8.9e-3 1.631 0.255 + -log_k 1.11; -delta_h 13.2 kcal + -gamma 5 -0.163 + -Vm 13.56 0 -31.15 0 0 0 11.20 0 -0.1287 1 + -dw 1.1e-9 400 1.85 200 + -viscosity 0.262 0 0 9.49e-2 3.81e-2 0.438 0.507 H3BO3 = H2BO3- + H+ -log_k -9.24 -delta_h 3.224 kcal @@ -432,18 +437,19 @@ Mg+2 + F- = MgF+ -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt Na+ + OH- = NaOH -log_k -10 # remove this complex -# Na+ + CO3-2 = NaCO3- # the HCO3- and CO3-2 cmplxs are not necessary for the SC +# Na+ + CO3-2 = NaCO3- # the CO3-2 cmplx is not necessary for the SC # -log_k 1.27 # -delta_h 8.91 kcal # -dw 1.2e-9 -400 1e-10 1e-10 # -Vm 3.812 0.196 20.0 -9.60 3.02 1e-5 2.65 0 2.54e-2 1 # -viscosity 0.104 -1.65 0.169 8.66e-2 2.60e-2 1.76 -0.90 -# Na+ + HCO3- = NaHCO3 - # -log_k 0.14 - # -delta_h -6.71 kcal - # -dw 6.73e-10 -400 1e-10 1e-10 - # -Vm 6.22 - # -viscosity -0.026 0 0 -0.182 0 3 +Na+ + HCO3- = NaHCO3 + -log_k -0.18; -delta_h 27 kJ + -analytical_expression 0.1 -6.111e-3 -1600 2.794 # optimized with data in Appelo, 2015, Appl. Geochem. 55, 6271. + -gamma 0 0.23 + -dw 6.73e-10 -400 1e-10 1e-10 + -Vm 9 -6 + -viscosity 0 0 0 0.1 3e-2 Na+ + SO4-2 = NaSO4- -log_k 0.6; -delta_h -14.4 kJ -analytical_expression -7.99 1.637e-2 0 0 3.29e5 # mirabilite/thenardite solubilities, 0 - 200 oC diff --git a/phreeqc.dat b/phreeqc.dat index aec087ef..65c1656f 100644 --- a/phreeqc.dat +++ b/phreeqc.dat @@ -126,9 +126,9 @@ Cl- = Cl- -viscosity 0 0 0 0 0 0 1 # the reference solute CO3-2 = CO3-2 -gamma 5.4 0 - -dw 0.955e-9 27.4 13.7 94.1 - -Vm 8.61 -10.26 -19.54 -0.150 4.63 0 3.32 0 -3.56e-2 0.770 - -viscosity 0 0.289 3.70e-2 5e-5 -3.03e-2 2.013 -2.04 + -dw 0.955e-9 28.9 14.3 98.1 + -Vm 8.69 -10.2 -20.31 -0.131 4.65 0 3.75 0 -4.04e-2 0.678 + -viscosity 0 0.301 4.12e-2 1.44e-3 1.41e-2 1.364 -2.00 SO4-2 = SO4-2 -gamma 5.0 -0.04 -dw 1.07e-9 187 2.64 22.6 @@ -143,7 +143,7 @@ NO3- = NO3- # -gamma 2.5 0 # -dw 1.98e-9 312 0.95 4.53 # -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 -# -viscosity 7.25e-2 -0.142 1.97e-2 8.44e-3 3.92e-2 0.945 +# -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 H3BO3 = H3BO3 -dw 1.1e-9 -Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt @@ -190,7 +190,7 @@ Mtg = Mtg # CH4 -dw 1.85e-9 -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 Ntg = Ntg # N2 - -dw 1.96e-9 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 -Vm 7 # Pray et al., 1952, IEC 44. 1146 H2Sg = H2Sg # H2S -dw 2.1e-9 @@ -222,18 +222,20 @@ CO3-2 + H+ = HCO3- -delta_h -3.561 kcal -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 -gamma 5.4 0 - -dw 1.18e-9 -163 0.808 -3.18 - -Vm 9.14 -1.64 -12.00 0 1.63 0 0 132 0 0.667 - -viscosity 0 0.670 1.03e-2 0 0 0 1.082 + -dw 1.18e-9 -182 0.351 -4.94 + -Vm 9.03 -7.03e-2 -13.38 0 2.05 0 0 128 0 0.8242 + -viscosity 0 0.117 -2.91e-2 0 0 0 0.896 CO3-2 + 2 H+ = CO2 + H2O -log_k 16.681 -delta_h -5.738 kcal -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 - -dw 1.92e-9 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 -Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171 + -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 2CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T -log_k -1.8 -analytical_expression 8.68 -0.0103 -2190 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 -Vm 14.58 1.84 4.14 -2.46 -3.20 CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O -log_k 41.071 @@ -265,6 +267,7 @@ HS- + H+ = H2S -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 2H2S = (H2S)2 # activity correction for H2S solubility at high P, T -analytical_expression 10.227 -0.01384 -2200 + -dw 2.1e-9 -Vm 36.41 -71.95 0 0 2.58 H2Sg = HSg- + H+ -log_k -6.994 @@ -275,6 +278,7 @@ H2Sg = HSg- + H+ -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt 2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T -analytical_expression 10.227 -0.01384 -2200 + -dw 2.1e-9 -Vm 36.41 -71.95 0 0 2.58 NO3- + 2 H+ + 2 e- = NO2- + H2O -log_k 28.570 @@ -285,7 +289,7 @@ NO3- + 2 H+ + 2 e- = NO2- + H2O 2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O -log_k 207.08 -delta_h -312.130 kcal - -dw 1.96e-9 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 -Vm 7 # Pray et al., 1952, IEC 44. 1146 #AmmH+ = Amm + H+ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O @@ -294,7 +298,7 @@ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O -gamma 2.5 0 -dw 1.98e-9 312 0.95 4.53 -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 - -viscosity 7.25e-2 -0.142 1.97e-2 8.44e-3 3.92e-2 0.945 + -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 NH4+ = NH3 + H+ -log_k -9.252 @@ -302,6 +306,7 @@ NH4+ = NH3 + H+ -analytic 0.6322 -0.001225 -2835.76 -dw 2.28e-9 -Vm 6.69 2.8 3.58 -2.88 1.43 + -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 #NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O # -log_k 119.077 # -delta_h -187.055 kcal @@ -309,12 +314,11 @@ NH4+ = NH3 + H+ # -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 #AmmH+ + SO4-2 = AmmHSO4- NH4+ + SO4-2 = NH4SO4- - -log_k 1.1 - -delta_h -0.47 kcal - -gamma 0 0 - -Vm 13.69 0 -33.54 0 0 0 11.99 0 -0.134 1 - -dw 7.46e-10 - -viscosity -0.109 0.242 1.218e-3 -3.14e-2 8.9e-3 1.631 0.255 + -log_k 1.11; -delta_h 13.2 kcal + -gamma 5 -0.163 + -Vm 13.56 0 -31.15 0 0 0 11.20 0 -0.1287 1 + -dw 1.1e-9 400 1.85 200 + -viscosity 0.262 0 0 9.49e-2 3.81e-2 0.438 0.507 H3BO3 = H2BO3- + H+ -log_k -9.24 -delta_h 3.224 kcal @@ -442,18 +446,19 @@ Mg+2 + F- = MgF+ -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt Na+ + OH- = NaOH -log_k -10 # remove this complex -# Na+ + CO3-2 = NaCO3- # the HCO3- and CO3-2 cmplxs are not necessary for the SC +# Na+ + CO3-2 = NaCO3- # the CO3-2 cmplx is not necessary for the SC # -log_k 1.27 # -delta_h 8.91 kcal # -dw 1.2e-9 -400 1e-10 1e-10 # -Vm 3.812 0.196 20.0 -9.60 3.02 1e-5 2.65 0 2.54e-2 1 # -viscosity 0.104 -1.65 0.169 8.66e-2 2.60e-2 1.76 -0.90 -# Na+ + HCO3- = NaHCO3 - # -log_k 0.14 - # -delta_h -6.71 kcal - # -dw 6.73e-10 -400 1e-10 1e-10 - # -Vm 6.22 - # -viscosity -0.026 0 0 -0.182 0 3 +Na+ + HCO3- = NaHCO3 + -log_k -0.18; -delta_h 27 kJ + -analytical_expression 0.1 -6.111e-3 -1600 2.794 # optimized with data in Appelo, 2015, Appl. Geochem. 55, 6271. + -gamma 0 0.23 + -dw 6.73e-10 -400 1e-10 1e-10 + -Vm 9 -6 + -viscosity 0 0 0 0.1 3e-2 Na+ + SO4-2 = NaSO4- -log_k 0.6; -delta_h -14.4 kJ -analytical_expression -7.99 1.637e-2 0 0 3.29e5 # mirabilite/thenardite solubilities, 0 - 200 oC diff --git a/pitzer.dat b/pitzer.dat index abb32e6d..69274d1d 100644 --- a/pitzer.dat +++ b/pitzer.dat @@ -110,7 +110,7 @@ Mtg = Mtg # CH4 -dw 1.85e-9 -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 Ntg = Ntg # N2 - -dw 1.96e-9 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 -Vm 7 # Pray et al., 1952, IEC 44. 1146 H2Sg = H2Sg # H2S -dw 2.1e-9 @@ -132,7 +132,7 @@ CO3-2 + 2 H+ = CO2 + H2O log_k 16.6767 delta_h -5.738 kcal -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 - -dw 1.92e-9 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 -Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171 SO4-2 + H+ = HSO4- log_k 1.979 @@ -148,6 +148,7 @@ H2Sg = HSg- + H+ -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt 2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T -analytical 10.227 -0.01384 -2200 + -dw 2.1e-9 -Vm 36.41 -71.95 0 0 2.58 B(OH)3 + H2O = B(OH)4- + H+ log_k -9.239 From 64d92a5a0bca60518e33cdec704fa47945796166 Mon Sep 17 00:00:00 2001 From: "Charlton, Scott R" Date: Thu, 25 May 2023 20:24:19 -0600 Subject: [PATCH 08/57] Added sleeps after curl -X POST --- .gitlab-ci.yml | 5 +++++ 1 file changed, 5 insertions(+) diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml index a1598b4f..4a67a46b 100644 --- a/.gitlab-ci.yml +++ b/.gitlab-ci.yml @@ -42,14 +42,19 @@ trigger-downstream: script: - echo triggering iphreeqc - curl -X POST -F token=${IPHREEQC_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${IPHREEQC_ID}/trigger/pipeline + - sleep 180 - echo triggering iphreeqccom - curl -X POST -F token=${IPHREEQCCOM_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${IPHREEQCCOM_ID}/trigger/pipeline + - sleep 120 - echo triggering phreeqcrm - curl -X POST -F token=${PHREEQCRM_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${PHREEQCRM_ID}/trigger/pipeline + - sleep 120 - echo triggering phreeqc3 - curl -X POST -F token=${PHREEQC3_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${PHREEQC3_ID}/trigger/pipeline + - sleep 360 - echo triggering wphast - curl -X POST -F token=${WPHAST_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${WPHAST_ID}/trigger/pipeline + - sleep 180 ## Upstream Projects ## none From e0447f7ad56fc91f0c37b79f3e895fd700f048a6 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Wed, 15 Nov 2023 14:36:30 -0700 Subject: [PATCH 09/57] Minimum data base. --- minimum.dat | 66 +++++++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 66 insertions(+) create mode 100644 minimum.dat diff --git a/minimum.dat b/minimum.dat new file mode 100644 index 00000000..9234591c --- /dev/null +++ b/minimum.dat @@ -0,0 +1,66 @@ +SOLUTION_MASTER_SPECIES +H H+ -1.0 H 1.008 +H(0) H2 0 H +H(1) H+ -1.0 0 1 +E e- 0 0.0 0 +O H2O 0 O 16.0 +O(0) O2 0 O +O(-2) H2O 0 0 +C CO3-2 2.0 HCO3 12.0111 60 12 +Ca Ca+2 0 40.08 40.08 +Al Al+3 0 27 27 +Si H4SiO4 0 SiO2 28.0843 +SOLUTION_SPECIES +H+ = H+ + -gamma 9.0 0 + -dw 9.31e-9 1000 0.46 1e-10 # The dw parameters are defined in ref. 3. +# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc +# Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75))) +e- = e- +H2O = H2O +# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence +Ca+2 = Ca+2 + -gamma 5.0 0.1650 + -dw 0.793e-9 97 3.4 24.6 + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2 +Al+3 = Al+3 + -gamma 9.0 0 + -dw 0.559e-9 + -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353. +H4SiO4 = H4SiO4 + -dw 1.10e-9 + -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 +H2O = OH- + H+ + -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 + -gamma 3.5 0 + -dw 5.27e-9 548 0.52 1e-10 + -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 +2 H2O = O2 + 4 H+ + 4 e- + -log_k -86.08 + -delta_h 134.79 kcal + -dw 2.35e-9 + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt +2 H+ + 2 e- = H2 + -log_k -3.15 + -delta_h -1.759 kcal + -dw 5.13e-9 + -Vm 6.52 0.78 0.12 # supcrt +CO3-2 = CO3-2 + -gamma 5.4 0 + -dw 0.955e-9 28.9 14.3 98.1 + -Vm 8.69 -10.2 -20.31 -0.131 4.65 0 3.75 0 -4.04e-2 0.678 +CO3-2 + H+ = HCO3- + -log_k 10.329 + -delta_h -3.561 kcal + -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 + -gamma 5.4 0 + -dw 1.18e-9 -182 0.351 -4.94 + -Vm 9.03 -7.03e-2 -13.38 0 2.05 0 0 128 0 0.8242 +CO3-2 + 2 H+ = CO2 + H2O + -log_k 16.681 + -delta_h -5.738 kcal + -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 + -Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171 + -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 +END From 9665bd4a81b47793f54efa908511c8caaa890d53 Mon Sep 17 00:00:00 2001 From: "Charlton, Scott R" Date: Tue, 28 Nov 2023 19:04:46 -0700 Subject: [PATCH 10/57] Updated for ubuntu 22.04 --- CMakeLists.txt | 12 +++++------- 1 file changed, 5 insertions(+), 7 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 5e2e5457..296e5384 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -1,6 +1,3 @@ -# set standard directory locations -include(GNUInstallDirs) - set(phreeqc_DATABASE Amm.dat core10.dat @@ -11,19 +8,20 @@ set(phreeqc_DATABASE minteq.dat minteq.v4.dat phreeqc.dat + PHREEQC_ThermoddemV1.10_15Dec2020.dat pitzer.dat sit.dat Tipping_Hurley.dat wateq4f.dat - ) +) # for mytest tests foreach(db ${phreeqc_DATABASE}) configure_file(${db} ${db} COPYONLY) endforeach() -if (WIN32) - install (FILES ${phreeqc_DATABASE} DESTINATION database) +if(WIN32) + install(FILES ${phreeqc_DATABASE} DESTINATION database) else() - install (FILES ${phreeqc_DATABASE} DESTINATION ${CMAKE_INSTALL_DOCDIR}/database) + install(FILES ${phreeqc_DATABASE} DESTINATION ${CMAKE_INSTALL_DOCDIR}/database) endif() From 976555e201ea1ba8a0f37a78edfeec0e1550dd98 Mon Sep 17 00:00:00 2001 From: "Charlton, Scott R" Date: Wed, 3 Jan 2024 13:34:35 -0700 Subject: [PATCH 11/57] Added PHREEQC_ThermoddemV1.10_15Dec2020.dat --- Makefile.am | 1 + 1 file changed, 1 insertion(+) diff --git a/Makefile.am b/Makefile.am index 25a6ba47..1c468a37 100644 --- a/Makefile.am +++ b/Makefile.am @@ -15,6 +15,7 @@ DATABASE=\ llnl.dat\ minteq.dat\ minteq.v4.dat\ + PHREEQC_ThermoddemV1.10_15Dec2020.dat\ phreeqc.dat\ pitzer.dat\ sit.dat\ From e510f75214e18e802d3ee357e5b290ca98807833 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Mon, 12 Feb 2024 15:50:08 -0700 Subject: [PATCH 12/57] Tony's changes 2/12/2024 --- Amm.dat | 1756 +++++++++++++++++++++++---------------------- Concrete_PHR.dat | 158 ++++ Concrete_PZ.dat | 195 +++++ kinetic_rates.dat | 144 ++++ pitzer.dat | 377 +++++----- 5 files changed, 1567 insertions(+), 1063 deletions(-) create mode 100644 Concrete_PHR.dat create mode 100644 Concrete_PZ.dat create mode 100644 kinetic_rates.dat diff --git a/Amm.dat b/Amm.dat index e40c6bb2..4a118abd 100644 --- a/Amm.dat +++ b/Amm.dat @@ -1,1010 +1,1012 @@ +# with Falkenhage, a in ka from change in vm with T, P, I # PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on: # diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. # Details are given at the end of this file. SOLUTION_MASTER_SPECIES # -#element species alk gfw_formula element_gfw +#element species alk gfw_formula element_gfw # -H H+ -1.0 H 1.008 -H(0) H2 0 H -H(1) H+ -1.0 0 -E e- 0 0.0 0 -O H2O 0 O 16.0 -O(0) O2 0 O -O(-2) H2O 0 0 -Ca Ca+2 0 Ca 40.08 -Mg Mg+2 0 Mg 24.312 -Na Na+ 0 Na 22.9898 -K K+ 0 K 39.102 -Fe Fe+2 0 Fe 55.847 -Fe(+2) Fe+2 0 Fe -Fe(+3) Fe+3 -2.0 Fe -Mn Mn+2 0 Mn 54.938 -Mn(+2) Mn+2 0 Mn -Mn(+3) Mn+3 0 Mn -Al Al+3 0 Al 26.9815 -Ba Ba+2 0 Ba 137.34 -Sr Sr+2 0 Sr 87.62 -Si H4SiO4 0 SiO2 28.0843 -Cl Cl- 0 Cl 35.453 -C CO3-2 2.0 HCO3 12.0111 -C(+4) CO3-2 2.0 HCO3 -C(-4) CH4 0 CH4 -Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05 -S SO4-2 0 SO4 32.064 -S(6) SO4-2 0 SO4 -S(-2) HS- 1.0 S -N NO3- 0 N 14.0067 -N(+5) NO3- 0 NO3 -N(+3) NO2- 0 NO2 -N(0) N2 0 N -# N(-3) NH4+ NH4 14.0067 -Amm AmmH+ 0 AmmH 17.031 -B H3BO3 0 B 10.81 -P PO4-3 2.0 P 30.9738 -F F- 0 F 18.9984 -Li Li+ 0 Li 6.939 -Br Br- 0 Br 79.904 -Zn Zn+2 0 Zn 65.37 -Cd Cd+2 0 Cd 112.4 -Pb Pb+2 0 Pb 207.19 -Cu Cu+2 0 Cu 63.546 -Cu(+2) Cu+2 0 Cu -Cu(+1) Cu+1 0 Cu +H H+ -1.0 H 1.008 +H(0) H2 0 H +H(1) H+ -1.0 H +E e- 0 0 0 +O H2O 0 O 16.0 +O(0) O2 0 O +O(-2) H2O 0 0 +Ca Ca+2 0 Ca 40.08 +Mg Mg+2 0 Mg 24.312 +Na Na+ 0 Na 22.9898 +K K+ 0 K 39.102 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe +Fe(+3) Fe+3 -2.0 Fe +Mn Mn+2 0 Mn 54.938 +Mn(+2) Mn+2 0 Mn +Mn(+3) Mn+3 0 Mn +Al Al+3 0 Al 26.9815 +Ba Ba+2 0 Ba 137.34 +Sr Sr+2 0 Sr 87.62 +Si H4SiO4 0 SiO2 28.0843 +Cl Cl- 0 Cl 35.453 +C CO3-2 2.0 HCO3 12.0111 +C(+4) CO3-2 2.0 HCO3 +C(-4) CH4 0 CH4 +Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05 +S SO4-2 0 SO4 32.064 +S(6) SO4-2 0 SO4 +S(-2) HS- 1.0 S +N NO3- 0 N 14.0067 +N(+5) NO3- 0 NO3 +N(+3) NO2- 0 NO2 +N(0) N2 0 N +# N(-3) NH4+ NH4 14.0067 +Amm AmmH+ 0 AmmH 17.031 +B H3BO3 0 B 10.81 +P PO4-3 2.0 P 30.9738 +F F- 0 F 18.9984 +Li Li+ 0 Li 6.939 +Br Br- 0 Br 79.904 +Zn Zn+2 0 Zn 65.37 +Cd Cd+2 0 Cd 112.4 +Pb Pb+2 0 Pb 207.19 +Cu Cu+2 0 Cu 63.546 +Cu(+2) Cu+2 0 Cu +Cu(+1) Cu+1 0 Cu # redox-uncoupled gases -Hdg Hdg 0 Hdg 2.016 # H2 gas -Oxg Oxg 0 Oxg 32 # O2 gas -Mtg Mtg 0 Mtg 16.032 # CH4 gas +Hdg Hdg 0 Hdg 2.016 # H2 gas +Oxg Oxg 0 Oxg 32 # O2 gas +Mtg Mtg 0 Mtg 16.032 # CH4 gas Sg H2Sg 0.0 H2Sg 32.064 # H2S gas -Ntg Ntg 0 Ntg 28.0134 # N2 gas +Ntg Ntg 0 Ntg 28.0134 # N2 gas SOLUTION_SPECIES H+ = H+ - -gamma 9.0 0 - -dw 9.31e-9 1000 0.46 1e-10 # The dw parameters are defined in ref. 3. -# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc -# Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75))) + -gamma 9.0 0 -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 # for viscosity parameters see ref. 4 + -dw 9.31e-9 742 15.0 1 2.353 24.01 # The dw parameters are defined in ref. 3. +# Dw(25 C) dw_T a a2 visc a3 +# Dw(TK) = 9.31e-9 * exp(742 / TK - 742 / 298.15) * viscos_0_25 / viscos_0_tc * (viscos_0_tc / viscos)^2.353 + +# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024 +# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0) / 5.2)^a2 * mu^0.5 (a3 = 5.2 = default, can be changed) in Falkenhagen's eqn. +# a3 = -10 ? ka = DH_B * a * mu^a2 in Falkenhagen's eqn. (Define a3 = -10), in CO3-2 and HCO3-, SO4-2 + cplxs +# -5 < a3 < 5 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) e- = e- H2O = H2O + -dw 2.299e-9 -254 # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence -Ca+2 = Ca+2 - -gamma 5.0 0.1650 - -dw 0.793e-9 97 3.4 24.6 - -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2 - -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.30 # ref. 4, CaCl2 < 6 M -Mg+2 = Mg+2 - -gamma 5.5 0.20 - -dw 0.705e-9 111 2.4 13.7 - -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 - -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 +Li+ = Li+ + -gamma 6.0 0 # The apparent volume parameters for Vm are defined in ref. 1 & 2 + -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138 + -viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl + -dw 1.03e-9 -23 4.063 5.488 3.0 Na+ = Na+ - -gamma 4.0 0.075 - -gamma 4.08 0.082 # halite solubility - -dw 1.33e-9 122 1.52 3.70 - -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 + -gamma 4.0 0.075 + -gamma 4.08 0.082 # halite solubility + -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # for calculating densities (rho) when I > 3... # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 -viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062 + -dw 1.33e-9 -121 4.383 -2.798 0.6215 K+ = K+ - -gamma 3.5 0.015 - -dw 1.96e-9 395 2.5 21 - -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 + -gamma 3.5 0.015 + -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 -viscosity 0.116 -0.191 1.52e-2 1.40e-2 2.59e-2 0.9028 -Fe+2 = Fe+2 - -gamma 6.0 0 - -dw 0.719e-9 - -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 -Mn+2 = Mn+2 - -gamma 6.0 0 - -dw 0.688e-9 - -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 -Al+3 = Al+3 - -gamma 9.0 0 - -dw 0.559e-9 - -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353. + -dw 1.96e-9 252 3.054 1.729 0.4706 +Mg+2 = Mg+2 + -gamma 5.5 0.20 + -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 + -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 + -dw 0.705e-9 35 11.92 -2.922 0.9631 +Ca+2 = Ca+2 + -gamma 5.0 0.1650 + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 + -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.30 # ref. 4, CaCl2 < 6 M + -dw 0.792e-9 -198 11.80 -2.745 0.9735 +Sr+2 = Sr+2 + -gamma 5.260 0.121 + -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 + -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 + -dw 0.794e-9 66 25 -2.336 3.0 Ba+2 = Ba+2 -gamma 5.0 0 - -gamma 4.0 0.153 # Barite solubility - -dw 0.848e-9 100 - -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 + -gamma 4.0 0.153 # Barite solubility + -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768 -Sr+2 = Sr+2 - -gamma 5.260 0.121 - -dw 0.794e-9 161 - -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 - -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 + -dw 0.848e-9 -47 22.67 -2.543 3.0 +Fe+2 = Fe+2 + -gamma 6.0 0 + -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 + -dw 0.719e-9 +Mn+2 = Mn+2 + -gamma 6.0 0 + -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 + -dw 0.688e-9 +Al+3 = Al+3 + -gamma 9.0 0 + -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353. + -dw 0.559e-9 H4SiO4 = H4SiO4 - -dw 1.10e-9 - -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 + -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 + -dw 1.10e-9 Cl- = Cl- - -gamma 3.5 0.015 - -gamma 3.63 0.017 # cf. pitzer.dat - -dw 2.03e-9 194 1.6 6.9 - -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 + -gamma 3.5 0.015 + -gamma 3.63 0.017 # cf. pitzer.dat + -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 -viscosity 0 0 0 0 0 0 1 # the reference solute + -dw 2.033e-9 164 3.214 0.6814 0.7554 CO3-2 = CO3-2 - -gamma 5.4 0 - -dw 0.955e-9 28.9 14.3 98.1 - -Vm 8.69 -10.2 -20.31 -0.131 4.65 0 3.75 0 -4.04e-2 0.678 - -viscosity 0 0.301 4.12e-2 1.44e-3 1.41e-2 1.364 -2.00 + -gamma 5.4 0 + -Vm 5.65 -0.413 4.32e-2 -5.68 5.56 0 -0.97 150 -7.3e-3 0.866 + -viscosity -0.307 0.461 6.91e-3 2.6e-4 -2.02e-2 1.666 -2.215 + -dw 0.955e-9 -21 4.372 0.4288 0.7542 -10 SO4-2 = SO4-2 - -gamma 5.0 -0.04 - -dw 1.07e-9 187 2.64 22.6 - -Vm 9.379 3.26 0 -7.13 4.30 0 0 0 -3.73e-2 0 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC - -viscosity -1.83 1.907 4.8e-4 1.7e-3 -1.60e-2 4.40 -0.143 + -gamma 5.0 -0.04 + -Vm -7.77 43.17 141.1 -42.45 3.794 1.40e-2 0 100.9 -5.713e-2 1.011e-4 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC + -viscosity -0.7887 0.813 1.86e-3 1.27e-3 -1.38e-2 4.668 -9.86e-2 + -dw 1.07e-9 -3 35 0.3063 1e-9 -10 NO3- = NO3- - -gamma 3.0 0 - -dw 1.9e-9 184 1.85 3.85 - -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 + -gamma 3.0 0 + -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 -viscosity 8.37e-2 -0.458 1.54e-2 0.340 1.79e-2 5.02e-2 0.7381 + -dw 1.90e-9 150 1.281 0.3876 1e-9 -10 AmmH+ = AmmH+ - -gamma 2.5 0 - -dw 1.98e-9 312 0.95 4.53 + -gamma 2.5 0 -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 + -dw 1.98e-9 -81 6.274 -4.118 -0.270 H3BO3 = H3BO3 + -Vm 7.0643 8.8547 3.5844 -3.1451 -0.20 # supcrt -dw 1.1e-9 - -Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt PO4-3 = PO4-3 - -gamma 4.0 0 - -dw 0.612e-9 - -Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 + -gamma 4.0 0 + -Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 + -dw 0.612e-9 F- = F- - -gamma 3.5 0 - -dw 1.46e-9 10 - -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 -Li+ = Li+ - -gamma 6.0 0 - -dw 1.03e-9 80 - -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138 - -viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 + -gamma 3.5 0 + -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 + -viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586 + -dw 1.46e-9 11 4.659 -0.176 1e-9 Br- = Br- - -gamma 3.0 0 - -dw 2.01e-9 258 - -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 + -gamma 3.0 0 + -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 -viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.820 + -dw 2.01e-9 121 5.939 -2.588 1e-9 Zn+2 = Zn+2 - -gamma 5.0 0 - -dw 0.715e-9 - -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 + -gamma 5.0 0 + -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 + -dw 0.715e-9 Cd+2 = Cd+2 - -dw 0.717e-9 - -Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1 + -Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1 + -dw 0.717e-9 Pb+2 = Pb+2 - -dw 0.945e-9 - -Vm -.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt + -Vm -0.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt + -dw 0.945e-9 Cu+2 = Cu+2 - -gamma 6.0 0 - -dw 0.733e-9 - -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 + -gamma 6.0 0 + -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 + -dw 0.733e-9 # redox-uncoupled gases Hdg = Hdg # H2 - -dw 5.13e-9 - -Vm 6.52 0.78 0.12 # supcrt + -Vm 6.52 0.78 0.12 # supcrt + -dw 5.13e-9 Oxg = Oxg # O2 - -dw 2.35e-9 - -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -dw 2.35e-9 Mtg = Mtg # CH4 - -dw 1.85e-9 - -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 + -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 1.85e-9 Ntg = Ntg # N2 - -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 -Vm 7 # Pray et al., 1952, IEC 44. 1146 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 H2Sg = H2Sg # H2S - -dw 2.1e-9 - -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 2.1e-9 # aqueous species H2O = OH- + H+ -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 - -gamma 3.5 0 - -dw 5.27e-9 548 0.52 1e-10 - -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 + -gamma 3.5 0 + -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 -viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH + -dw 5.27e-9 470 1.837 0.4096 0.3330 2 H2O = O2 + 4 H+ + 4 e- - -log_k -86.08 + -log_k -86.08 -delta_h 134.79 kcal - -dw 2.35e-9 - -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -dw 2.35e-9 2 H+ + 2 e- = H2 - -log_k -3.15 + -log_k -3.15 -delta_h -1.759 kcal - -dw 5.13e-9 - -Vm 6.52 0.78 0.12 # supcrt + -Vm 6.52 0.78 0.12 # supcrt + -dw 5.13e-9 H+ + Cl- = HCl -log_k -0.5 -analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50C -gamma 0 0.4256 -viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223 CO3-2 + H+ = HCO3- - -log_k 10.329 - -delta_h -3.561 kcal + -log_k 10.329; -delta_h -3.561 kcal -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 - -gamma 5.4 0 - -dw 1.18e-9 -182 0.351 -4.94 - -Vm 9.03 -7.03e-2 -13.38 0 2.05 0 0 128 0 0.8242 - -dw 1.18e-9 -182 0.351 -4.94 - -viscosity 0 0.117 -2.91e-2 0 0 0 0.896 + -gamma 5.4 0 + -Vm 6.64 4.47 7.27 -4.78 1.51 0 -2.91 202 3.33e-2 0.895 + -viscosity -1 1.059 -1.32e-2 8.98e-2 3.10e-2 -0.974 0.986 + -dw 1.18e-9 -133 3.421 0.2629 1e-9 -10 + # -dw 1.18e-9 -216 3.397 -9.20e-2 -0.5492 -10 CO3-2 + 2 H+ = CO2 + H2O - -log_k 16.681 - -delta_h -5.738 kcal - -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 - -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 - -Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171 - -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 + -log_k 16.681 + -delta_h -5.738 kcal + -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 + -Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171 + -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 2CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T - -log_k -1.8 + -log_k -1.8 -analytical_expression 8.68 -0.0103 -2190 - -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 - -Vm 14.58 1.84 4.14 -2.46 -3.20 + -Vm 14.58 1.84 4.14 -2.46 -3.20 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O - -log_k 41.071 + -log_k 41.071 -delta_h -61.039 kcal - -dw 1.85e-9 - -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 + -Vm .01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 1.85e-9 SO4-2 + H+ = HSO4- - -log_k 1.988 - -delta_h 3.85 kcal - -analytic -56.889 0.006473 2307.9 19.8858 - -dw 1.33e-9 - -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 + -log_k 1.988; -delta_h 3.85 kcal + -analytic -56.889 0.006473 2307.9 19.8858 + -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 + -dw 1.2e-9 1027 25 1.681 1e-9 -10 # a (=25) * mu^1.681 HS- = S-2 + H+ - -log_k -12.918 - -delta_h 12.1 kcal - -gamma 5.0 0 - -dw 0.731e-9 + -log_k -12.918 + -delta_h 12.1 kcal + -gamma 5.0 0 + -dw 0.731e-9 SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O - -log_k 33.65 + -log_k 33.65 -delta_h -60.140 kcal - -gamma 3.5 0 - -dw 1.73e-9 - -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt + -gamma 3.5 0 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt + -dw 1.73e-9 HS- + H+ = H2S - -log_k 6.994 - -delta_h -5.30 kcal + -log_k 6.994; -delta_h -5.30 kcal -analytical -11.17 0.02386 3279.0 - -dw 2.1e-9 - -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 2.1e-9 2H2S = (H2S)2 # activity correction for H2S solubility at high P, T -analytical_expression 10.227 -0.01384 -2200 - -dw 2.1e-9 - -Vm 36.41 -71.95 0 0 2.58 + -Vm 36.41 -71.95 0 0 2.58 + -dw 2.1e-9 H2Sg = HSg- + H+ - -log_k -6.994 - -delta_h 5.30 kcal + -log_k -6.994; -delta_h 5.30 kcal -analytical_expression 11.17 -0.02386 -3279.0 - -gamma 3.5 0 - -dw 1.73e-9 - -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt + -gamma 3.5 0 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt + -dw 1.73e-9 2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T -analytical_expression 10.227 -0.01384 -2200 - -dw 2.1e-9 - -Vm 36.41 -71.95 0 0 2.58 + -Vm 36.41 -71.95 0 0 2.58 + -dw 2.1e-9 NO3- + 2 H+ + 2 e- = NO2- + H2O - -log_k 28.570 + -log_k 28.570 -delta_h -43.760 kcal - -gamma 3.0 0 - -dw 1.91e-9 - -Vm 5.5864 5.8590 3.4472 -3.0212 1.1847 # supcrt + -gamma 3.0 0 + -Vm 5.5864 5.8590 3.4472 -3.0212 1.1847 # supcrt + -dw 1.91e-9 2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O - -log_k 207.08 - -delta_h -312.130 kcal - -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 - -Vm 7 # Pray et al., 1952, IEC 44. 1146 + -log_k 207.08 + -delta_h -312.130 kcal + -Vm 7 # Pray et al., 1952, IEC 44. 1146 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 AmmH+ = Amm + H+ - -log_k -9.252 - -delta_h 12.48 kcal + -log_k -9.252 + -delta_h 12.48 kcal -analytic 0.6322 -0.001225 -2835.76 - -dw 2.28e-9 - -Vm 6.69 2.8 3.58 -2.88 1.43 + -Vm 6.69 2.8 3.58 -2.88 1.43 -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 + -dw 2.28e-9 #NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O -# -log_k 119.077 -# -delta_h -187.055 kcal -# -gamma 2.5 0 -# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 +# -log_k 119.077 +# -delta_h -187.055 kcal +# -gamma 2.5 0 +# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 AmmH+ + SO4-2 = AmmHSO4- - -log_k 1.11; -delta_h 13.2 kcal - -gamma 5 -0.163 - -Vm 13.56 0 -31.15 0 0 0 11.20 0 -0.1287 1 - -dw 1.1e-9 400 1.85 200 - -viscosity 0.262 0 0 9.49e-2 3.81e-2 0.438 0.507 + -gamma 6.0 -0.27 + -log_k 1.27; -delta_h 4.9 kcal + -Vm 10.45 0 -12.26 0 2.578 0 12.67 0 -2.60e-2 0.3516 + -viscosity 0.139 0 0 7.95e-3 2.73e-2 1.38 0.127 + -dw 1.35e-9 500 25 3 1e-9 -10 H3BO3 = H2BO3- + H+ - -log_k -9.24 - -delta_h 3.224 kcal + -log_k -9.24 + -delta_h 3.224 kcal H3BO3 + F- = BF(OH)3- - -log_k -0.4 - -delta_h 1.850 kcal + -log_k -0.4 + -delta_h 1.850 kcal H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O - -log_k 7.63 - -delta_h 1.618 kcal + -log_k 7.63 + -delta_h 1.618 kcal H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O - -log_k 13.67 - -delta_h -1.614 kcal + -log_k 13.67 + -delta_h -1.614 kcal H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O - -log_k 20.28 - -delta_h -1.846 kcal + -log_k 20.28 + -delta_h -1.846 kcal PO4-3 + H+ = HPO4-2 - -log_k 12.346 - -delta_h -3.530 kcal - -gamma 5.0 0 + -log_k 12.346 + -delta_h -3.530 kcal + -gamma 5.0 0 -dw 0.69e-9 - -Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1 + -Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1 PO4-3 + 2 H+ = H2PO4- - -log_k 19.553 - -delta_h -4.520 kcal - -gamma 5.4 0 - -dw 0.846e-9 - -Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1 + -log_k 19.553 + -delta_h -4.520 kcal + -gamma 5.4 0 + -Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1 + -dw 0.846e-9 PO4-3 + 3H+ = H3PO4 - log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3 - delta_h -10.1 kJ - -Vm 7.47 12.4 6.29 -3.29 0 + log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3 + delta_h -10.1 kJ + -Vm 7.47 12.4 6.29 -3.29 0 H+ + F- = HF - -log_k 3.18 - -delta_h 3.18 kcal - -analytic -2.033 0.012645 429.01 - -Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt + -log_k 3.18 + -delta_h 3.18 kcal + -analytic -2.033 0.012645 429.01 + -Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt H+ + 2 F- = HF2- - -log_k 3.76 - -delta_h 4.550 kcal - -Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt + -log_k 3.76 + -delta_h 4.550 kcal + -Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt Ca+2 + H2O = CaOH+ + H+ - -log_k -12.78 + -log_k -12.78 Ca+2 + CO3-2 = CaCO3 - -log_k 3.224 - -delta_h 3.545 kcal - -analytic -1228.732 -0.299440 35512.75 485.818 - -dw 4.46e-10 # complexes: calc'd with the Pikal formula - -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt + -log_k 3.224; -delta_h 3.545 kcal + -analytic -1228.732 -0.299440 35512.75 485.818 + -dw 4.46e-10 # complexes: calc'd with the Pikal formula + -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt Ca+2 + CO3-2 + H+ = CaHCO3+ - -log_k 11.435 - -delta_h -0.871 kcal - -analytic 1317.0071 0.34546894 -39916.84 -517.70761 563713.9 - -gamma 6.0 0 - -dw 5.06e-10 - -Vm 3.1911 .0104 5.7459 -2.7794 .3084 5.4 # supcrt + -log_k 11.435; -delta_h -0.871 kcal + -analytic 1317.0071 0.34546894 -39916.84 -517.70761 563713.9 + -gamma 6.0 0 + -Vm 3.1911 .0104 5.7459 -2.7794 .3084 5.4 # supcrt + -dw 5.06e-10 Ca+2 + SO4-2 = CaSO4 - -log_k 2.25 - -delta_h 1.325 kcal + -log_k 2.25 + -delta_h 1.325 kcal -dw 4.71e-10 - -Vm 2.7910 -.9666 6.1300 -2.7390 -.0010 # supcrt + -Vm 2.7910 -.9666 6.1300 -2.7390 -.0010 # supcrt Ca+2 + HSO4- = CaHSO4+ - -log_k 1.08 + -log_k 1.08 Ca+2 + PO4-3 = CaPO4- - -log_k 6.459 - -delta_h 3.10 kcal - -gamma 5.4 0.0 + -log_k 6.459 + -delta_h 3.10 kcal + -gamma 5.4 0.0 Ca+2 + HPO4-2 = CaHPO4 - -log_k 2.739 + -log_k 2.739 -delta_h 3.3 kcal Ca+2 + H2PO4- = CaH2PO4+ - -log_k 1.408 + -log_k 1.408 -delta_h 3.4 kcal - -gamma 5.4 0.0 + -gamma 5.4 0.0 # Ca+2 + F- = CaF+ # -log_k 0.94 # -delta_h 4.120 kcal - # -gamma 5.5 0.0 - # -Vm .9846 -5.3773 7.8635 -2.5567 .6911 5.5 # supcrt + # -gamma 5.5 0.0 + # -Vm .9846 -5.3773 7.8635 -2.5567 .6911 5.5 # supcrt Mg+2 + H2O = MgOH+ + H+ - -log_k -11.44 + -log_k -11.44 -delta_h 15.952 kcal - -gamma 6.5 0 + -gamma 6.5 0 Mg+2 + CO3-2 = MgCO3 - -log_k 2.98 - -delta_h 2.713 kcal - -analytic 0.9910 0.00667 - -dw 4.21e-10 - -Vm -.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt + -log_k 2.98 + -delta_h 2.713 kcal + -analytic 0.9910 0.00667 + -Vm -0.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt + -dw 4.21e-10 Mg+2 + H+ + CO3-2 = MgHCO3+ - -log_k 11.399 + -log_k 11.399 -delta_h -2.771 kcal - -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 - -gamma 4.0 0 - -dw 4.78e-10 - -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt + -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 + -gamma 4.0 0 + -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt + -dw 4.78e-10 Mg+2 + SO4-2 = MgSO4 - -log_k 2.42; -delta_h 19.0 kJ - -analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC - -gamma 0 0.20 - -Vm 13.18 -25.67 -21.23 0 0.800 0 0 0 0 0 - -dw 4.45e-10 - -viscosity -0.590 0.768 -3.8e-4 0.283 1.1e-3 1.09 0 + -gamma 0 0.20 + -log_k 2.42; -delta_h 19.0 kJ + -analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -Vm 14.19 -24.43 -30.57 0 1.194 0 0 0 0 0 + -viscosity -0.5787 0.8305 0 0.2147 -1.06e-4 1.202 0 + -dw 4.45e-10 SO4-2 + MgSO4 = Mg(SO4)2-2 - -log_k 0.52; -delta_h -13.6 kJ - -analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC - -gamma 7 0.047 - -Vm 12.725 -28.73 0.219 0 -0.264 0 23.44 0 0.213 5.1e-2 - -Dw 1e-9 -2926 6.10e-2 -5.41 - -viscosity -0.162 9.6e-4 -4.65e-2 0.179 1.56e-2 1.66 0 + -gamma 7 0.047 + -log_k 0.52; -delta_h -13.6 kJ + -analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -Vm 27.34 -30 -26.79 0 1.75e-2 0 0.4148 -0.6003 0 0 + -viscosity -6.34e-2 5e-4 -5.09e-2 0.1974 1.65e-2 1.568 0 + -dw 0.69e-9 -661 35 -0.7452 0.4817 -10 Mg+2 + PO4-3 = MgPO4- - -log_k 6.589 - -delta_h 3.10 kcal - -gamma 5.4 0 + -log_k 6.589 + -delta_h 3.10 kcal + -gamma 5.4 0 Mg+2 + HPO4-2 = MgHPO4 - -log_k 2.87 + -log_k 2.87 -delta_h 3.3 kcal Mg+2 + H2PO4- = MgH2PO4+ - -log_k 1.513 + -log_k 1.513 -delta_h 3.4 kcal - -gamma 5.4 0 + -gamma 5.4 0 Mg+2 + F- = MgF+ - -log_k 1.82 - -delta_h 3.20 kcal - -gamma 4.5 0 - -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt + -log_k 1.82 + -delta_h 3.20 kcal + -gamma 4.5 0 + -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt Na+ + OH- = NaOH - -log_k -10 # remove this complex + -log_k -10 # remove this complex # Na+ + CO3-2 = NaCO3- # the CO3-2 cmplx is not necessary for the SC # -log_k 1.27 # -delta_h 8.91 kcal - # -dw 1.2e-9 -400 1e-10 1e-10 - # -Vm 3.812 0.196 20.0 -9.60 3.02 1e-5 2.65 0 2.54e-2 1 + # -dw 1.2e-9 -400 1e-10 1e-10 + # -Vm 3.812 0.196 20.0 -9.60 3.02 1e-5 2.65 0 2.54e-2 1 # -viscosity 0.104 -1.65 0.169 8.66e-2 2.60e-2 1.76 -0.90 Na+ + HCO3- = NaHCO3 - -log_k -0.18; -delta_h 27 kJ - -analytical_expression 0.1 -6.111e-3 -1600 2.794 # optimized with data in Appelo, 2015, Appl. Geochem. 55, 6271. - -gamma 0 0.23 - -dw 6.73e-10 -400 1e-10 1e-10 - -Vm 9 -6 - -viscosity 0 0 0 0.1 3e-2 + -log_k -0.18; -delta_h 23 kJ + # -analytical_expression 0.1 -6.111e-3 -1600 2.794 # optimized with data in Appelo, 2015, Appl. Geochem. 55, 6271. + -gamma 0 0.23 + -Vm 11.58 0 0 0 1.894 + -viscosity 1 -1.035 -4.78e-2 0.274 -6.27e-2 -4.17e-2 1.0 + -dw 6.73e-10 -400 1e-10 1e-10 Na+ + SO4-2 = NaSO4- - -log_k 0.6; -delta_h -14.4 kJ - -analytical_expression -7.99 1.637e-2 0 0 3.29e5 # mirabilite/thenardite solubilities, 0 - 200 oC - -gamma 0 0 - -Vm 9.993 -8.75 0 -2.95 2.59 0 8.40 0 -1.82e-2 0.672 - -dw 1.183e-9 438 1e-10 1e-10 - -viscosity 7.94e-2 6.96e-2 1.51e-2 7.62e-2 2.84e-2 1.74 0.120 + -gamma 5.5 0 + -log_k 0.6; -delta_h -14.4 kJ + -analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC + -Vm 1e-5 20.45 0 -3.75 2.433 0 6.106 0 -1.05e-2 0.6604 + -viscosity -1.045 1.215 2.32e-4 4.82e-2 2.67e-2 1.634 0 + -dw 0.85e-9 -100 35 2.643 0.4323 -10 Na+ + HPO4-2 = NaHPO4- - -log_k 0.29 - -gamma 5.4 0 - -Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1 + -log_k 0.29 + -gamma 5.4 0 + -Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1 Na+ + F- = NaF - -log_k -0.24 - -Vm 2.7483 -1.0708 6.1709 -2.7347 -.030 # supcrt + -log_k -0.24 + -Vm 2.7483 -1.0708 6.1709 -2.7347 -.030 # supcrt K+ + SO4-2 = KSO4- - -log_k 0.6; -delta_h -10.4 kJ - -analytical_expression -4.022 8.217e-3 0 0 1.90e5 # arcanite solubility, 0 - 200 oC - -gamma 0 8.3e-3 - -Vm 8.942 -5.05 -15.03 0 3.61 0 25.14 0 -5.06e-2 0.166 - -dw 5.11e-10 1694 -0.587 -4.43 - -viscosity -2.71 3.09 6e-4 -0.629 9.38e-2 0.778 0.975 + -gamma 5.4 0.19 + -log_k 0.6; -delta_h -10.4 kJ + -analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC + -Vm 1e-5 -30 -113.5 21.88 1.5 0 114.0 0 -0.1241 2.281e-2 + -viscosity -0.4572 0.7833 7e-4 -1.014 4.60e-3 0.5757 -0.224 + -dw 0.52e-9 300 35 1.110 0.8 -10 K+ + HPO4-2 = KHPO4- - -log_k 0.29 - -gamma 5.4 0 - -Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1 + -log_k 0.29 + -gamma 5.4 0 + -Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1 Fe+2 + H2O = FeOH+ + H+ - -log_k -9.5 - -delta_h 13.20 kcal - -gamma 5.0 0 -Fe+2 + 3H2O = Fe(OH)3- + 3H+ + -log_k -9.5 + -delta_h 13.20 kcal + -gamma 5.0 0 +Fe+2 + 3H2O = Fe(OH)3- + 3H+ -log_k -31.0 -delta_h 30.3 kcal -gamma 5.0 0 Fe+2 + Cl- = FeCl+ - -log_k 0.14 + -log_k 0.14 Fe+2 + CO3-2 = FeCO3 - -log_k 4.38 + -log_k 4.38 Fe+2 + HCO3- = FeHCO3+ - -log_k 2.0 + -log_k 2.0 Fe+2 + SO4-2 = FeSO4 - -log_k 2.25 - -delta_h 3.230 kcal - -Vm -13 0 123 + -log_k 2.25 + -delta_h 3.230 kcal + -Vm -13 0 123 Fe+2 + HSO4- = FeHSO4+ - -log_k 1.08 + -log_k 1.08 Fe+2 + 2HS- = Fe(HS)2 - -log_k 8.95 + -log_k 8.95 Fe+2 + 3HS- = Fe(HS)3- - -log_k 10.987 + -log_k 10.987 Fe+2 + HPO4-2 = FeHPO4 - -log_k 3.6 + -log_k 3.6 Fe+2 + H2PO4- = FeH2PO4+ - -log_k 2.7 - -gamma 5.4 0 + -log_k 2.7 + -gamma 5.4 0 Fe+2 + F- = FeF+ - -log_k 1.0 + -log_k 1.0 Fe+2 = Fe+3 + e- - -log_k -13.02 - -delta_h 9.680 kcal - -gamma 9.0 0 + -log_k -13.02 + -delta_h 9.680 kcal + -gamma 9.0 0 Fe+3 + H2O = FeOH+2 + H+ - -log_k -2.19 - -delta_h 10.4 kcal - -gamma 5.0 0 + -log_k -2.19 + -delta_h 10.4 kcal + -gamma 5.0 0 Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ - -log_k -5.67 - -delta_h 17.1 kcal - -gamma 5.4 0 + -log_k -5.67 + -delta_h 17.1 kcal + -gamma 5.4 0 Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ - -log_k -12.56 - -delta_h 24.8 kcal + -log_k -12.56 + -delta_h 24.8 kcal Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ - -log_k -21.6 - -delta_h 31.9 kcal - -gamma 5.4 0 -Fe+2 + 2H2O = Fe(OH)2 + 2H+ + -log_k -21.6 + -delta_h 31.9 kcal + -gamma 5.4 0 +Fe+2 + 2H2O = Fe(OH)2 + 2H+ -log_k -20.57 - -delta_h 28.565 kcal + -delta_h 28.565 kcal 2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+ - -log_k -2.95 - -delta_h 13.5 kcal + -log_k -2.95 + -delta_h 13.5 kcal 3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+ - -log_k -6.3 - -delta_h 14.3 kcal + -log_k -6.3 + -delta_h 14.3 kcal Fe+3 + Cl- = FeCl+2 - -log_k 1.48 - -delta_h 5.6 kcal - -gamma 5.0 0 + -log_k 1.48 + -delta_h 5.6 kcal + -gamma 5.0 0 Fe+3 + 2 Cl- = FeCl2+ - -log_k 2.13 - -gamma 5.0 0 + -log_k 2.13 + -gamma 5.0 0 Fe+3 + 3 Cl- = FeCl3 - -log_k 1.13 + -log_k 1.13 Fe+3 + SO4-2 = FeSO4+ - -log_k 4.04 - -delta_h 3.91 kcal - -gamma 5.0 0 + -log_k 4.04 + -delta_h 3.91 kcal + -gamma 5.0 0 Fe+3 + HSO4- = FeHSO4+2 - -log_k 2.48 + -log_k 2.48 Fe+3 + 2 SO4-2 = Fe(SO4)2- - -log_k 5.38 - -delta_h 4.60 kcal + -log_k 5.38 + -delta_h 4.60 kcal Fe+3 + HPO4-2 = FeHPO4+ - -log_k 5.43 - -delta_h 5.76 kcal - -gamma 5.0 0 + -log_k 5.43 + -delta_h 5.76 kcal + -gamma 5.0 0 Fe+3 + H2PO4- = FeH2PO4+2 - -log_k 5.43 - -gamma 5.4 0 + -log_k 5.43 + -gamma 5.4 0 Fe+3 + F- = FeF+2 - -log_k 6.2 - -delta_h 2.7 kcal - -gamma 5.0 0 + -log_k 6.2 + -delta_h 2.7 kcal + -gamma 5.0 0 Fe+3 + 2 F- = FeF2+ - -log_k 10.8 - -delta_h 4.8 kcal - -gamma 5.0 0 + -log_k 10.8 + -delta_h 4.8 kcal + -gamma 5.0 0 Fe+3 + 3 F- = FeF3 - -log_k 14.0 - -delta_h 5.4 kcal + -log_k 14.0 + -delta_h 5.4 kcal Mn+2 + H2O = MnOH+ + H+ - -log_k -10.59 - -delta_h 14.40 kcal - -gamma 5.0 0 -Mn+2 + 3H2O = Mn(OH)3- + 3H+ + -log_k -10.59 + -delta_h 14.40 kcal + -gamma 5.0 0 +Mn+2 + 3H2O = Mn(OH)3- + 3H+ -log_k -34.8 - -gamma 5.0 0 + -gamma 5.0 0 Mn+2 + Cl- = MnCl+ - -log_k 0.61 - -gamma 5.0 0 - -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 + -log_k 0.61 + -gamma 5.0 0 + -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 Mn+2 + 2 Cl- = MnCl2 - -log_k 0.25 - -Vm 1e-5 0 144 + -log_k 0.25 + -Vm 1e-5 0 144 Mn+2 + 3 Cl- = MnCl3- - -log_k -0.31 - -gamma 5.0 0 - -Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1 + -log_k -0.31 + -gamma 5.0 0 + -Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1 Mn+2 + CO3-2 = MnCO3 - -log_k 4.9 + -log_k 4.9 Mn+2 + HCO3- = MnHCO3+ - -log_k 1.95 - -gamma 5.0 0 + -log_k 1.95 + -gamma 5.0 0 Mn+2 + SO4-2 = MnSO4 - -log_k 2.25 - -delta_h 3.370 kcal - -Vm -1.31 -1.83 62.3 -2.7 + -log_k 2.25 + -delta_h 3.370 kcal + -Vm -1.31 -1.83 62.3 -2.7 Mn+2 + 2 NO3- = Mn(NO3)2 - -log_k 0.6 - -delta_h -0.396 kcal - -Vm 6.16 0 29.4 0 0.9 + -log_k 0.6 + -delta_h -0.396 kcal + -Vm 6.16 0 29.4 0 0.9 Mn+2 + F- = MnF+ - -log_k 0.84 - -gamma 5.0 0 + -log_k 0.84 + -gamma 5.0 0 Mn+2 = Mn+3 + e- - -log_k -25.51 - -delta_h 25.80 kcal - -gamma 9.0 0 + -log_k -25.51 + -delta_h 25.80 kcal + -gamma 9.0 0 Al+3 + H2O = AlOH+2 + H+ - -log_k -5.0 - -delta_h 11.49 kcal - -analytic -38.253 0.0 -656.27 14.327 - -gamma 5.4 0 - -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # Barta and Hepler, 1986, Can. J. Chem. 64, 353. + -log_k -5.0 + -delta_h 11.49 kcal + -analytic -38.253 0.0 -656.27 14.327 + -gamma 5.4 0 + -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # Barta and Hepler, 1986, Can. J. Chem. 64, 353. Al+3 + 2 H2O = Al(OH)2+ + 2 H+ - -log_k -10.1 - -delta_h 26.90 kcal - -gamma 5.4 0 - -analytic 88.50 0.0 -9391.6 -27.121 + -log_k -10.1 + -delta_h 26.90 kcal + -gamma 5.4 0 + -analytic 88.50 0.0 -9391.6 -27.121 Al+3 + 3 H2O = Al(OH)3 + 3 H+ - -log_k -16.9 - -delta_h 39.89 kcal - -analytic 226.374 0.0 -18247.8 -73.597 + -log_k -16.9 + -delta_h 39.89 kcal + -analytic 226.374 0.0 -18247.8 -73.597 Al+3 + 4 H2O = Al(OH)4- + 4 H+ - -log_k -22.7 - -delta_h 42.30 kcal - -analytic 51.578 0.0 -11168.9 -14.865 - -gamma 4.5 0 + -log_k -22.7 + -delta_h 42.30 kcal + -analytic 51.578 0.0 -11168.9 -14.865 + -gamma 4.5 0 -dw 1.04e-9 # Mackin & Aller, 1983, GCA 47, 959 Al+3 + SO4-2 = AlSO4+ - -log_k 3.5 + -log_k 3.5 -delta_h 2.29 kcal - -gamma 4.5 0 + -gamma 4.5 0 Al+3 + 2SO4-2 = Al(SO4)2- - -log_k 5.0 + -log_k 5.0 -delta_h 3.11 kcal - -gamma 4.5 0 + -gamma 4.5 0 Al+3 + HSO4- = AlHSO4+2 - -log_k 0.46 + -log_k 0.46 Al+3 + F- = AlF+2 - -log_k 7.0 - -delta_h 1.060 kcal - -gamma 5.4 0 + -log_k 7.0 + -delta_h 1.060 kcal + -gamma 5.4 0 Al+3 + 2 F- = AlF2+ - -log_k 12.7 - -delta_h 1.980 kcal - -gamma 5.4 0 + -log_k 12.7 + -delta_h 1.980 kcal + -gamma 5.4 0 Al+3 + 3 F- = AlF3 - -log_k 16.8 - -delta_h 2.160 kcal + -log_k 16.8 + -delta_h 2.160 kcal Al+3 + 4 F- = AlF4- - -log_k 19.4 - -delta_h 2.20 kcal - -gamma 4.5 0 + -log_k 19.4 + -delta_h 2.20 kcal + -gamma 4.5 0 # Al+3 + 5 F- = AlF5-2 - # log_k 20.6 - # delta_h 1.840 kcal + # log_k 20.6 + # delta_h 1.840 kcal # Al+3 + 6 F- = AlF6-3 - # log_k 20.6 + # log_k 20.6 # delta_h -1.670 kcal H4SiO4 = H3SiO4- + H+ - -log_k -9.83 - -delta_h 6.12 kcal - -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0 - -gamma 4 0 - -Vm 7.94 1.0881 5.3224 -2.8240 1.4767 # supcrt + H2O in a1 + -log_k -9.83 + -delta_h 6.12 kcal + -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0 + -gamma 4 0 + -Vm 7.94 1.0881 5.3224 -2.8240 1.4767 # supcrt + H2O in a1 H4SiO4 = H2SiO4-2 + 2 H+ - -log_k -23.0 - -delta_h 17.6 kcal - -analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0 - -gamma 5.4 0 + -log_k -23.0 + -delta_h 17.6 kcal + -analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0 + -gamma 5.4 0 H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O - -log_k 30.18 + -log_k 30.18 -delta_h -16.260 kcal - -gamma 5.0 0 - -Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt + -gamma 5.0 0 + -Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt Ba+2 + H2O = BaOH+ + H+ - -log_k -13.47 - -gamma 5.0 0 + -log_k -13.47 + -gamma 5.0 0 Ba+2 + CO3-2 = BaCO3 - -log_k 2.71 - -delta_h 3.55 kcal - -analytic 0.113 0.008721 - -Vm .2907 -7.0717 8.5295 -2.4867 -.0300 # supcrt + -log_k 2.71 + -delta_h 3.55 kcal + -analytic 0.113 0.008721 + -Vm .2907 -7.0717 8.5295 -2.4867 -.0300 # supcrt Ba+2 + HCO3- = BaHCO3+ - -log_k 0.982 + -log_k 0.982 -delta_h 5.56 kcal - -analytic -3.0938 0.013669 + -analytic -3.0938 0.013669 Ba+2 + SO4-2 = BaSO4 - -log_k 2.7 + -log_k 2.7 Sr+2 + H2O = SrOH+ + H+ - -log_k -13.29 - -gamma 5.0 0 + -log_k -13.29 + -gamma 5.0 0 Sr+2 + CO3-2 + H+ = SrHCO3+ - -log_k 11.509 - -delta_h 2.489 kcal - -analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9 - -gamma 5.4 0 + -log_k 11.509 + -delta_h 2.489 kcal + -analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9 + -gamma 5.4 0 Sr+2 + CO3-2 = SrCO3 - -log_k 2.81 - -delta_h 5.22 kcal - -analytic -1.019 0.012826 - -Vm -.1787 -8.2177 8.9799 -2.4393 -.0300 # supcrt + -log_k 2.81 + -delta_h 5.22 kcal + -analytic -1.019 0.012826 + -Vm -.1787 -8.2177 8.9799 -2.4393 -.0300 # supcrt Sr+2 + SO4-2 = SrSO4 - -log_k 2.29 - -delta_h 2.08 kcal - -Vm 6.7910 -.9666 6.1300 -2.7390 -.0010 # celestite solubility + -log_k 2.29 + -delta_h 2.08 kcal + -Vm 6.7910 -.9666 6.1300 -2.7390 -.0010 # celestite solubility Li+ + SO4-2 = LiSO4- - -log_k 0.64 - -gamma 5.0 0 + -log_k 0.64 + -gamma 5.0 0 Cu+2 + e- = Cu+ - -log_k 2.72 - -delta_h 1.65 kcal - -gamma 2.5 0 + -log_k 2.72 + -delta_h 1.65 kcal + -gamma 2.5 0 Cu+ + 2Cl- = CuCl2- - -log_k 5.50 + -log_k 5.50 -delta_h -0.42 kcal -gamma 4.0 0 Cu+ + 3Cl- = CuCl3-2 - -log_k 5.70 + -log_k 5.70 -delta_h 0.26 kcal - -gamma 5.0 0.0 -Cu+2 + CO3-2 = CuCO3 - -log_k 6.73 -Cu+2 + 2CO3-2 = Cu(CO3)2-2 - -log_k 9.83 + -gamma 5.0 0.0 +Cu+2 + CO3-2 = CuCO3 + -log_k 6.73 +Cu+2 + 2CO3-2 = Cu(CO3)2-2 + -log_k 9.83 Cu+2 + HCO3- = CuHCO3+ - -log_k 2.7 -Cu+2 + Cl- = CuCl+ - -log_k 0.43 + -log_k 2.7 +Cu+2 + Cl- = CuCl+ + -log_k 0.43 -delta_h 8.65 kcal -gamma 4.0 0 - -Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1 -Cu+2 + 2Cl- = CuCl2 - -log_k 0.16 + -Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1 +Cu+2 + 2Cl- = CuCl2 + -log_k 0.16 -delta_h 10.56 kcal - -Vm 26.8 0 -136 + -Vm 26.8 0 -136 Cu+2 + 3Cl- = CuCl3- - -log_k -2.29 + -log_k -2.29 -delta_h 13.69 kcal -gamma 4.0 0 Cu+2 + 4Cl- = CuCl4-2 - -log_k -4.59 + -log_k -4.59 -delta_h 17.78 kcal -gamma 5.0 0 -Cu+2 + F- = CuF+ - -log_k 1.26 +Cu+2 + F- = CuF+ + -log_k 1.26 -delta_h 1.62 kcal Cu+2 + H2O = CuOH+ + H+ - -log_k -8.0 - -gamma 4.0 0 + -log_k -8.0 + -gamma 4.0 0 Cu+2 + 2 H2O = Cu(OH)2 + 2 H+ - -log_k -13.68 + -log_k -13.68 Cu+2 + 3 H2O = Cu(OH)3- + 3 H+ - -log_k -26.9 + -log_k -26.9 Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+ - -log_k -39.6 -2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ + -log_k -39.6 +2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ -log_k -10.359 -delta_h 17.539 kcal -analytical 2.497 0.0 -3833.0 Cu+2 + SO4-2 = CuSO4 - -log_k 2.31 - -delta_h 1.220 kcal - -Vm 5.21 0 -14.6 + -log_k 2.31 + -delta_h 1.220 kcal + -Vm 5.21 0 -14.6 Cu+2 + 3HS- = Cu(HS)3- -log_k 25.9 Zn+2 + H2O = ZnOH+ + H+ - -log_k -8.96 + -log_k -8.96 -delta_h 13.4 kcal Zn+2 + 2 H2O = Zn(OH)2 + 2 H+ - -log_k -16.9 + -log_k -16.9 Zn+2 + 3 H2O = Zn(OH)3- + 3 H+ - -log_k -28.4 + -log_k -28.4 Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+ - -log_k -41.2 + -log_k -41.2 Zn+2 + Cl- = ZnCl+ - -log_k 0.43 + -log_k 0.43 -delta_h 7.79 kcal -gamma 4.0 0 - -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 + -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 Zn+2 + 2 Cl- = ZnCl2 - -log_k 0.45 + -log_k 0.45 -delta_h 8.5 kcal - -Vm -10.1 4.57 241 -2.97 -1e-3 + -Vm -10.1 4.57 241 -2.97 -1e-3 Zn+2 + 3Cl- = ZnCl3- - -log_k 0.5 + -log_k 0.5 -delta_h 9.56 kcal -gamma 4.0 0 - -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 + -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 Zn+2 + 4Cl- = ZnCl4-2 - -log_k 0.2 + -log_k 0.2 -delta_h 10.96 kcal -gamma 5.0 0 - -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 -Zn+2 + H2O + Cl- = ZnOHCl + H+ - -log_k -7.48 + -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 +Zn+2 + H2O + Cl- = ZnOHCl + H+ + -log_k -7.48 Zn+2 + 2HS- = Zn(HS)2 -log_k 14.94 Zn+2 + 3HS- = Zn(HS)3- - -log_k 16.1 + -log_k 16.1 Zn+2 + CO3-2 = ZnCO3 - -log_k 5.3 + -log_k 5.3 Zn+2 + 2CO3-2 = Zn(CO3)2-2 - -log_k 9.63 + -log_k 9.63 Zn+2 + HCO3- = ZnHCO3+ - -log_k 2.1 + -log_k 2.1 Zn+2 + SO4-2 = ZnSO4 - -log_k 2.37 + -log_k 2.37 -delta_h 1.36 kcal - -Vm 2.51 0 18.8 + -Vm 2.51 0 18.8 Zn+2 + 2SO4-2 = Zn(SO4)2-2 - -log_k 3.28 - -Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 -Zn+2 + Br- = ZnBr+ + -log_k 3.28 + -Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 +Zn+2 + Br- = ZnBr+ -log_k -0.58 Zn+2 + 2Br- = ZnBr2 - -log_k -0.98 -Zn+2 + F- = ZnF+ + -log_k -0.98 +Zn+2 + F- = ZnF+ -log_k 1.15 -delta_h 2.22 kcal Cd+2 + H2O = CdOH+ + H+ - -log_k -10.08 + -log_k -10.08 -delta_h 13.1 kcal Cd+2 + 2 H2O = Cd(OH)2 + 2 H+ - -log_k -20.35 + -log_k -20.35 Cd+2 + 3 H2O = Cd(OH)3- + 3 H+ - -log_k -33.3 + -log_k -33.3 Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+ - -log_k -47.35 -2Cd+2 + H2O = Cd2OH+3 + H+ + -log_k -47.35 +2Cd+2 + H2O = Cd2OH+3 + H+ -log_k -9.39 -delta_h 10.9 kcal -Cd+2 + H2O + Cl- = CdOHCl + H+ +Cd+2 + H2O + Cl- = CdOHCl + H+ -log_k -7.404 -delta_h 4.355 kcal Cd+2 + NO3- = CdNO3+ -log_k 0.4 -delta_h -5.2 kcal - -Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1 + -Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1 Cd+2 + Cl- = CdCl+ - -log_k 1.98 + -log_k 1.98 -delta_h 0.59 kcal - -Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1 + -Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1 Cd+2 + 2 Cl- = CdCl2 - -log_k 2.6 + -log_k 2.6 -delta_h 1.24 kcal - -Vm 5.53 + -Vm 5.53 Cd+2 + 3 Cl- = CdCl3- - -log_k 2.4 + -log_k 2.4 -delta_h 3.9 kcal - -Vm 4.6 0 83.9 0 0 0 0 0 0 1 + -Vm 4.6 0 83.9 0 0 0 0 0 0 1 Cd+2 + CO3-2 = CdCO3 - -log_k 2.9 + -log_k 2.9 Cd+2 + 2CO3-2 = Cd(CO3)2-2 - -log_k 6.4 + -log_k 6.4 Cd+2 + HCO3- = CdHCO3+ - -log_k 1.5 + -log_k 1.5 Cd+2 + SO4-2 = CdSO4 - -log_k 2.46 + -log_k 2.46 -delta_h 1.08 kcal - -Vm 10.4 0 57.9 + -Vm 10.4 0 57.9 Cd+2 + 2SO4-2 = Cd(SO4)2-2 - -log_k 3.5 - -Vm -6.29 0 -93 0 9.5 7 0 0 0 1 -Cd+2 + Br- = CdBr+ + -log_k 3.5 + -Vm -6.29 0 -93 0 9.5 7 0 0 0 1 +Cd+2 + Br- = CdBr+ -log_k 2.17 -delta_h -0.81 kcal Cd+2 + 2Br- = CdBr2 -log_k 2.9 -Cd+2 + F- = CdF+ +Cd+2 + F- = CdF+ -log_k 1.1 Cd+2 + 2F- = CdF2 - -log_k 1.5 -Cd+2 + HS- = CdHS+ + -log_k 1.5 +Cd+2 + HS- = CdHS+ -log_k 10.17 -Cd+2 + 2HS- = Cd(HS)2 +Cd+2 + 2HS- = Cd(HS)2 -log_k 16.53 Cd+2 + 3HS- = Cd(HS)3- -log_k 18.71 Cd+2 + 4HS- = Cd(HS)4-2 - -log_k 20.9 + -log_k 20.9 Pb+2 + H2O = PbOH+ + H+ - -log_k -7.71 + -log_k -7.71 Pb+2 + 2 H2O = Pb(OH)2 + 2 H+ - -log_k -17.12 + -log_k -17.12 Pb+2 + 3 H2O = Pb(OH)3- + 3 H+ - -log_k -28.06 + -log_k -28.06 Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+ - -log_k -39.7 + -log_k -39.7 2 Pb+2 + H2O = Pb2OH+3 + H+ - -log_k -6.36 + -log_k -6.36 Pb+2 + Cl- = PbCl+ - -log_k 1.6 + -log_k 1.6 -delta_h 4.38 kcal - -Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt + -Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt Pb+2 + 2 Cl- = PbCl2 - -log_k 1.8 + -log_k 1.8 -delta_h 1.08 kcal - -Vm 6.5402 8.1879 2.5318 -3.1175 -.0300 # supcrt + -Vm 6.5402 8.1879 2.5318 -3.1175 -.0300 # supcrt Pb+2 + 3 Cl- = PbCl3- - -log_k 1.7 + -log_k 1.7 -delta_h 2.17 kcal - -Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt + -Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt Pb+2 + 4 Cl- = PbCl4-2 - -log_k 1.38 + -log_k 1.38 -delta_h 3.53 kcal - -Vm 16.4150 32.2997 -6.9452 -4.1143 2.3118 # supcrt + -Vm 16.4150 32.2997 -6.9452 -4.1143 2.3118 # supcrt Pb+2 + CO3-2 = PbCO3 - -log_k 7.24 + -log_k 7.24 Pb+2 + 2 CO3-2 = Pb(CO3)2-2 - -log_k 10.64 + -log_k 10.64 Pb+2 + HCO3- = PbHCO3+ - -log_k 2.9 + -log_k 2.9 Pb+2 + SO4-2 = PbSO4 - -log_k 2.75 + -log_k 2.75 Pb+2 + 2 SO4-2 = Pb(SO4)2-2 - -log_k 3.47 -Pb+2 + 2HS- = Pb(HS)2 + -log_k 3.47 +Pb+2 + 2HS- = Pb(HS)2 -log_k 15.27 Pb+2 + 3HS- = Pb(HS)3- -log_k 16.57 -3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ +3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ -log_k -23.88 - -delta_h 26.5 kcal + -delta_h 26.5 kcal Pb+2 + NO3- = PbNO3+ - -log_k 1.17 -Pb+2 + Br- = PbBr+ + -log_k 1.17 +Pb+2 + Br- = PbBr+ -log_k 1.77 -delta_h 2.88 kcal -Pb+2 + 2Br- = PbBr2 - -log_k 1.44 -Pb+2 + F- = PbF+ +Pb+2 + 2Br- = PbBr2 + -log_k 1.44 +Pb+2 + F- = PbF+ -log_k 1.25 Pb+2 + 2F- = PbF2 -log_k 2.56 Pb+2 + 3F- = PbF3- -log_k 3.42 Pb+2 + 4F- = PbF4-2 - -log_k 3.1 + -log_k 3.1 PHASES Calcite CaCO3 = CO3-2 + Ca+2 - -log_k -8.48 + -log_k -8.48 -delta_h -2.297 kcal -analytic 17.118 -0.046528 -3496 # 0 - 250C, Ellis, 1959, Plummer and Busenberg, 1982 -Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3) Aragonite CaCO3 = CO3-2 + Ca+2 - -log_k -8.336 + -log_k -8.336 -delta_h -2.589 kcal - -analytic -171.9773 -0.077993 2903.293 71.595 + -analytic -171.9773 -0.077993 2903.293 71.595 -Vm 34.04 Dolomite CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 - -log_k -17.09 + -log_k -17.09 -delta_h -9.436 kcal -analytic 31.283 -0.0898 -6438 # 25C: Hemingway and Robie, 1994; 50175C: Bnzeth et al., 2018, GCA 224, 262-275. -Vm 64.5 Siderite FeCO3 = Fe+2 + CO3-2 - -log_k -10.89 + -log_k -10.89 -delta_h -2.480 kcal -Vm 29.2 Rhodochrosite MnCO3 = Mn+2 + CO3-2 - -log_k -11.13 + -log_k -11.13 -delta_h -1.430 kcal -Vm 31.1 Strontianite SrCO3 = Sr+2 + CO3-2 - -log_k -9.271 + -log_k -9.271 -delta_h -0.400 kcal - -analytic 155.0305 0.0 -7239.594 -56.58638 + -analytic 155.0305 0.0 -7239.594 -56.58638 -Vm 39.69 Witherite BaCO3 = Ba+2 + CO3-2 - -log_k -8.562 + -log_k -8.562 -delta_h 0.703 kcal - -analytic 607.642 0.121098 -20011.25 -236.4948 + -analytic 607.642 0.121098 -20011.25 -236.4948 -Vm 46 Gypsum CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O - -log_k -4.58 + -log_k -4.58 -delta_h -0.109 kcal - -analytic 68.2401 0.0 -3221.51 -25.0627 + -analytic 68.2401 0.0 -3221.51 -25.0627 -analytical_expression 93.7 5.99E-03 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62 -Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol) Anhydrite CaSO4 = Ca+2 + SO4-2 - -log_k -4.36 + -log_k -4.36 -delta_h -1.710 kcal -analytic 84.90 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323. -Vm 46.1 # 136.14 / 2.95 Celestite SrSO4 = Sr+2 + SO4-2 - -log_k -6.63 + -log_k -6.63 -delta_h -4.037 kcal -# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0 +# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0 -analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464. -Vm 46.4 Barite BaSO4 = Ba+2 + SO4-2 - -log_k -9.97 + -log_k -9.97 -delta_h 6.35 kcal -analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960 -Vm 52.9 @@ -1023,176 +1025,176 @@ Thenardite -analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 -Vm 52.9 Epsomite - MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O - log_k -1.74; -delta_h 10.57 kJ - -analytical_expression -3.59 6.21e-3 - Vm 147 + MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O + log_k -1.74; -delta_h 10.57 kJ + -analytical_expression -3.59 6.21e-3 + Vm 147 Hexahydrite - MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O - log_k -1.57; -delta_h 2.35 kJ - -analytical_expression -1.978 1.38e-3 - Vm 132 + MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O + log_k -1.57; -delta_h 2.35 kJ + -analytical_expression -1.978 1.38e-3 + Vm 132 Kieserite - MgSO4:H2O = Mg+2 + SO4-2 + H2O - log_k -1.16; -delta_h 9.22 kJ - -analytical_expression 29.485 -5.07e-2 0 -2.662 -7.95e5 - Vm 53.8 + MgSO4:H2O = Mg+2 + SO4-2 + H2O + log_k -1.16; -delta_h 9.22 kJ + -analytical_expression 29.485 -5.07e-2 0 -2.662 -7.95e5 + Vm 53.8 Hydroxyapatite Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 - -log_k -3.421 + -log_k -3.421 -delta_h -36.155 kcal -Vm 128.9 Fluorite CaF2 = Ca+2 + 2 F- - -log_k -10.6 + -log_k -10.6 -delta_h 4.69 kcal - -analytic 66.348 0.0 -4298.2 -25.271 + -analytic 66.348 0.0 -4298.2 -25.271 -Vm 15.7 SiO2(a) SiO2 + 2 H2O = H4SiO4 - -log_k -2.71 + -log_k -2.71 -delta_h 3.340 kcal - -analytic -0.26 0.0 -731.0 + -analytic -0.26 0.0 -731.0 Chalcedony SiO2 + 2 H2O = H4SiO4 - -log_k -3.55 + -log_k -3.55 -delta_h 4.720 kcal - -analytic -0.09 0.0 -1032.0 + -analytic -0.09 0.0 -1032.0 -Vm 23.1 Quartz SiO2 + 2 H2O = H4SiO4 - -log_k -3.98 + -log_k -3.98 -delta_h 5.990 kcal - -analytic 0.41 0.0 -1309.0 + -analytic 0.41 0.0 -1309.0 -Vm 22.67 Gibbsite Al(OH)3 + 3 H+ = Al+3 + 3 H2O - -log_k 8.11 + -log_k 8.11 -delta_h -22.800 kcal -Vm 32.22 Al(OH)3(a) Al(OH)3 + 3 H+ = Al+3 + 3 H2O - -log_k 10.8 + -log_k 10.8 -delta_h -26.500 kcal Kaolinite Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3 - -log_k 7.435 + -log_k 7.435 -delta_h -35.300 kcal -Vm 99.35 Albite NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4 - -log_k -18.002 + -log_k -18.002 -delta_h 25.896 kcal -Vm 101.31 Anorthite CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4 - -log_k -19.714 + -log_k -19.714 -delta_h 11.580 kcal -Vm 105.05 K-feldspar KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4 - -log_k -20.573 - -delta_h 30.820 kcal + -log_k -20.573 + -delta_h 30.820 kcal -Vm 108.15 K-mica KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4 - -log_k 12.703 + -log_k 12.703 -delta_h -59.376 kcal Chlorite(14A) Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O - -log_k 68.38 + -log_k 68.38 -delta_h -151.494 kcal Ca-Montmorillonite Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ - -log_k -45.027 - -delta_h 58.373 kcal + -log_k -45.027 + -delta_h 58.373 kcal -Vm 156.16 Talc Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 - -log_k 21.399 + -log_k 21.399 -delta_h -46.352 kcal -Vm 68.34 Illite K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ + 0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+ - -log_k -40.267 + -log_k -40.267 -delta_h 54.684 kcal -Vm 141.48 Chrysotile Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 - -log_k 32.2 + -log_k 32.2 -delta_h -46.800 kcal - -analytic 13.248 0.0 10217.1 -6.1894 - -Vm 106.5808 # 277.11/2.60 + -analytic 13.248 0.0 10217.1 -6.1894 + -Vm 106.5808 # 277.11/2.60 Sepiolite Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 - -log_k 15.760 + -log_k 15.760 -delta_h -10.700 kcal -Vm 143.765 Sepiolite(d) Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 - -log_k 18.66 + -log_k 18.66 Hematite Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O - -log_k -4.008 + -log_k -4.008 -delta_h -30.845 kcal -Vm 30.39 Goethite FeOOH + 3 H+ = Fe+3 + 2 H2O - -log_k -1.0 - -delta_h -14.48 kcal + -log_k -1.0 + -delta_h -14.48 kcal -Vm 20.84 Fe(OH)3(a) Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O - -log_k 4.891 + -log_k 4.891 Pyrite FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS- - -log_k -18.479 + -log_k -18.479 -delta_h 11.300 kcal -Vm 23.48 FeS(ppt) FeS + H+ = Fe+2 + HS- - -log_k -3.915 + -log_k -3.915 Mackinawite FeS + H+ = Fe+2 + HS- - -log_k -4.648 + -log_k -4.648 -Vm 20.45 Sulfur S + 2H+ + 2e- = H2S - -log_k 4.882 + -log_k 4.882 -delta_h -9.5 kcal Vivianite Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O - -log_k -36.0 -Pyrolusite # H2O added for surface calc's + -log_k -36.0 +Pyrolusite # H2O added for surface calc's MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O - -log_k 41.38 + -log_k 41.38 -delta_h -65.110 kcal Hausmannite Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O - -log_k 61.03 + -log_k 61.03 -delta_h -100.640 kcal Manganite MnOOH + 3 H+ + e- = Mn+2 + 2 H2O - -log_k 25.34 + -log_k 25.34 Pyrochroite Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O - -log_k 15.2 + -log_k 15.2 Halite NaCl = Cl- + Na+ - log_k 1.570 + log_k 1.570 -delta_h 1.37 #-analytic -713.4616 -.1201241 37302.21 262.4583 -2106915. -Vm 27.1 Sylvite KCl = K+ + Cl- - log_k 0.900 + log_k 0.900 -delta_h 8.5 - # -analytic 3.984 0.0 -919.55 + # -analytic 3.984 0.0 -919.55 Vm 37.5 # Gases... CO2(g) CO2 = CO2 - -log_k -1.468 + -log_k -1.468 -delta_h -4.776 kcal -analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5 -T_c 304.2 # critical T, K @@ -1210,18 +1212,18 @@ O2(g) -T_c 154.6; -P_c 49.80; -Omega 0.021 H2(g) H2 = H2 - -log_k -3.1050 + -log_k -3.1050 -delta_h -4.184 kJ -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 -T_c 33.2; -P_c 12.80; -Omega -0.225 N2(g) N2 = N2 - -log_k -3.1864 + -log_k -3.1864 -analytic -58.453 1.818e-3 3199 17.909 -27460 -T_c 126.2; -P_c 33.50; -Omega 0.039 H2S(g) H2S = H+ + HS- - log_k -7.93 + log_k -7.93 -delta_h 9.1 -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 -T_c 373.2; -P_c 88.20; -Omega 0.1 @@ -1232,7 +1234,7 @@ CH4(g) -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 Amm(g) Amm = Amm - -log_k 1.7966 + -log_k 1.7966 -analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192 -T_c 405.6; -P_c 111.3; -Omega 0.25 # redox-uncoupled gases @@ -1255,151 +1257,151 @@ Mtg(g) -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 H2Sg(g) H2Sg = H+ + HSg- - log_k -7.93 + log_k -7.93 -delta_h 9.1 -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 -T_c 373.2 ; -P_c 88.20 ; -Omega 0.1 Melanterite FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2 - -log_k -2.209 - -delta_h 4.910 kcal - -analytic 1.447 -0.004153 0.0 0.0 -214949.0 + -log_k -2.209 + -delta_h 4.910 kcal + -analytic 1.447 -0.004153 0.0 0.0 -214949.0 Alunite KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6H2O - -log_k -1.4 + -log_k -1.4 -delta_h -50.250 kcal Jarosite-K KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2 - -log_k -9.21 + -log_k -9.21 -delta_h -31.280 kcal Zn(OH)2(e) Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O - -log_k 11.5 + -log_k 11.5 Smithsonite ZnCO3 = Zn+2 + CO3-2 - -log_k -10.0 - -delta_h -4.36 kcal + -log_k -10.0 + -delta_h -4.36 kcal Sphalerite ZnS + H+ = Zn+2 + HS- - -log_k -11.618 - -delta_h 8.250 kcal -Willemite 289 + -log_k -11.618 + -delta_h 8.250 kcal +Willemite 289 Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4 - -log_k 15.33 - -delta_h -33.37 kcal + -log_k 15.33 + -delta_h -33.37 kcal Cd(OH)2 Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O - -log_k 13.65 -Otavite 315 + -log_k 13.65 +Otavite 315 CdCO3 = Cd+2 + CO3-2 - -log_k -12.1 - -delta_h -0.019 kcal -CdSiO3 328 + -log_k -12.1 + -delta_h -0.019 kcal +CdSiO3 328 CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4 - -log_k 9.06 - -delta_h -16.63 kcal -CdSO4 329 + -log_k 9.06 + -delta_h -16.63 kcal +CdSO4 329 CdSO4 = Cd+2 + SO4-2 - -log_k -0.1 - -delta_h -14.74 kcal -Cerussite 365 + -log_k -0.1 + -delta_h -14.74 kcal +Cerussite 365 PbCO3 = Pb+2 + CO3-2 - -log_k -13.13 - -delta_h 4.86 kcal -Anglesite 384 + -log_k -13.13 + -delta_h 4.86 kcal +Anglesite 384 PbSO4 = Pb+2 + SO4-2 - -log_k -7.79 - -delta_h 2.15 kcal -Pb(OH)2 389 + -log_k -7.79 + -delta_h 2.15 kcal +Pb(OH)2 389 Pb(OH)2 + 2H+ = Pb+2 + 2H2O - -log_k 8.15 - -delta_h -13.99 kcal + -log_k 8.15 + -delta_h -13.99 kcal EXCHANGE_MASTER_SPECIES - X X- + X X- EXCHANGE_SPECIES X- = X- - -log_k 0.0 + -log_k 0.0 Na+ + X- = NaX - -log_k 0.0 - -gamma 4.08 0.082 + -log_k 0.0 + -gamma 4.08 0.082 K+ + X- = KX - -log_k 0.7 - -gamma 3.5 0.015 - -delta_h -4.3 # Jardine & Sparks, 1984 + -log_k 0.7 + -gamma 3.5 0.015 + -delta_h -4.3 # Jardine & Sparks, 1984 Li+ + X- = LiX - -log_k -0.08 - -gamma 6.0 0 - -delta_h 1.4 # Merriam & Thomas, 1956 + -log_k -0.08 + -gamma 6.0 0 + -delta_h 1.4 # Merriam & Thomas, 1956 # !!!!! -# H+ + X- = HX -# -log_k 1.0 -# -gamma 9.0 0 +# H+ + X- = HX +# -log_k 1.0 +# -gamma 9.0 0 AmmH+ + X- = AmmHX - -log_k 0.6 - -gamma 2.5 0 - -delta_h -2.4 # Laudelout et al., 1968 + -log_k 0.6 + -gamma 2.5 0 + -delta_h -2.4 # Laudelout et al., 1968 Ca+2 + 2X- = CaX2 - -log_k 0.8 - -gamma 5.0 0.165 + -log_k 0.8 + -gamma 5.0 0.165 -delta_h 7.2 # Van Bladel & Gheyl, 1980 Mg+2 + 2X- = MgX2 - -log_k 0.6 - -gamma 5.5 0.2 - -delta_h 7.4 # Laudelout et al., 1968 + -log_k 0.6 + -gamma 5.5 0.2 + -delta_h 7.4 # Laudelout et al., 1968 Sr+2 + 2X- = SrX2 - -log_k 0.91 - -gamma 5.26 0.121 - -delta_h 5.5 # Laudelout et al., 1968 + -log_k 0.91 + -gamma 5.26 0.121 + -delta_h 5.5 # Laudelout et al., 1968 Ba+2 + 2X- = BaX2 - -log_k 0.91 - -gamma 4.0 0.153 - -delta_h 4.5 # Laudelout et al., 1968 + -log_k 0.91 + -gamma 4.0 0.153 + -delta_h 4.5 # Laudelout et al., 1968 Mn+2 + 2X- = MnX2 - -log_k 0.52 - -gamma 6.0 0 + -log_k 0.52 + -gamma 6.0 0 Fe+2 + 2X- = FeX2 - -log_k 0.44 - -gamma 6.0 0 + -log_k 0.44 + -gamma 6.0 0 Cu+2 + 2X- = CuX2 - -log_k 0.6 - -gamma 6.0 0 + -log_k 0.6 + -gamma 6.0 0 Zn+2 + 2X- = ZnX2 - -log_k 0.8 - -gamma 5.0 0 + -log_k 0.8 + -gamma 5.0 0 Cd+2 + 2X- = CdX2 - -log_k 0.8 - -gamma 0.0 0 + -log_k 0.8 + -gamma 0.0 0 Pb+2 + 2X- = PbX2 - -log_k 1.05 - -gamma 0.0 0 + -log_k 1.05 + -gamma 0.0 0 Al+3 + 3X- = AlX3 - -log_k 0.41 - -gamma 9.0 0 + -log_k 0.41 + -gamma 9.0 0 AlOH+2 + 2X- = AlOHX2 - -log_k 0.89 - -gamma 0.0 0 + -log_k 0.89 + -gamma 0.0 0 SURFACE_MASTER_SPECIES - Hfo_s Hfo_sOH - Hfo_w Hfo_wOH + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH SURFACE_SPECIES # All surface data from # Dzombak and Morel, 1990 @@ -1410,24 +1412,24 @@ SURFACE_SPECIES # strong binding site--Hfo_s, Hfo_sOH = Hfo_sOH - -log_k 0 + -log_k 0 - Hfo_sOH + H+ = Hfo_sOH2+ - -log_k 7.29 # = pKa1,int + Hfo_sOH + H+ = Hfo_sOH2+ + -log_k 7.29 # = pKa1,int Hfo_sOH = Hfo_sO- + H+ - -log_k -8.93 # = -pKa2,int + -log_k -8.93 # = -pKa2,int # weak binding site--Hfo_w Hfo_wOH = Hfo_wOH - -log_k 0 + -log_k 0 - Hfo_wOH + H+ = Hfo_wOH2+ - -log_k 7.29 # = pKa1,int + Hfo_wOH + H+ = Hfo_wOH2+ + -log_k 7.29 # = pKa1,int Hfo_wOH = Hfo_wO- + H+ - -log_k -8.93 # = -pKa2,int + -log_k -8.93 # = -pKa2,int ############################################### # CATIONS # ############################################### @@ -1436,13 +1438,13 @@ SURFACE_SPECIES # # Calcium Hfo_sOH + Ca+2 = Hfo_sOHCa+2 - -log_k 4.97 + -log_k 4.97 Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ -log_k -5.85 # Strontium Hfo_sOH + Sr+2 = Hfo_sOHSr+2 - -log_k 5.01 + -log_k 5.01 Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ -log_k -6.58 @@ -1451,37 +1453,37 @@ SURFACE_SPECIES -log_k -17.6 # Barium Hfo_sOH + Ba+2 = Hfo_sOHBa+2 - -log_k 5.46 + -log_k 5.46 Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ - -log_k -7.2 # table 10.5 + -log_k -7.2 # table 10.5 # # Cations from table 10.2 # # Cadmium Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ - -log_k 0.47 + -log_k 0.47 Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ - -log_k -2.91 + -log_k -2.91 # Zinc Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ - -log_k 0.99 + -log_k 0.99 Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ - -log_k -1.99 + -log_k -1.99 # Copper Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ - -log_k 2.89 + -log_k 2.89 Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ - -log_k 0.6 # table 10.5 + -log_k 0.6 # table 10.5 # Lead Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ - -log_k 4.65 + -log_k 4.65 Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ - -log_k 0.3 # table 10.5 + -log_k 0.3 # table 10.5 # # Derived constants table 10.5 # @@ -1490,13 +1492,13 @@ SURFACE_SPECIES -log_k -4.6 # Manganese Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ - -log_k -0.4 # table 10.5 + -log_k -0.4 # table 10.5 Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ -log_k -3.5 # table 10.5 # Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096 Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ - -log_k -0.95 + -log_k -0.95 # Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ -log_k -2.98 @@ -1511,49 +1513,49 @@ SURFACE_SPECIES # # Phosphate Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O - -log_k 31.29 + -log_k 31.29 Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O - -log_k 25.39 + -log_k 25.39 Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O - -log_k 17.72 + -log_k 17.72 # # Anions from table 10.7 # # Borate Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O - -log_k 0.62 + -log_k 0.62 # # Anions from table 10.8 # # Sulfate Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O - -log_k 7.78 + -log_k 7.78 Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 - -log_k 0.79 + -log_k 0.79 # # Derived constants table 10.10 # Hfo_wOH + F- + H+ = Hfo_wF + H2O - -log_k 8.7 + -log_k 8.7 Hfo_wOH + F- = Hfo_wOHF- - -log_k 1.6 + -log_k 1.6 # # Carbonate: Van Geen et al., 1994 reoptimized for D&M model # Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O - -log_k 12.56 + -log_k 12.56 Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O - -log_k 20.62 + -log_k 20.62 # # Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422. # - Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 - Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22 + Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 + Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22 Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69 RATES @@ -1564,12 +1566,12 @@ RATES # ####### # Example of quartz kinetic rates block: -# KINETICS -# Quartz -# -m0 158.8 # 90 % Qu -# -parms 0.146 1.5 -# -step 3.1536e8 in 10 -# -tol 1e-12 +# KINETICS +# Quartz +# -m0 158.8 # 90 % Qu +# -parms 0.146 1.5 +# -step 3.1536e8 in 10 +# -tol 1e-12 Quartz -start @@ -1582,7 +1584,7 @@ Quartz 10 dif_temp = 1/TK - 1/298 20 pk_w = 13.7 + 4700.4 * dif_temp 40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) -# Integrate... +# Integrate... 50 SAVE moles * TIME -end @@ -1604,25 +1606,25 @@ Quartz # GFW Kspar 0.278 kg/mol # # Moles of Kspar per liter pore space calculation: -# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space -# Mass of Kspar per liter pore space 6.07x0.1 = 0.607 kg Kspar/L pore space -# Moles of Kspar per liter pore space 0.607/0.278 = 2.18 mol Kspar/L pore space +# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space +# Mass of Kspar per liter pore space 6.07x0.1 = 0.607 kg Kspar/L pore space +# Moles of Kspar per liter pore space 0.607/0.278 = 2.18 mol Kspar/L pore space # # Specific area calculation: -# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Kspar/sphere -# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Kspar/sphere -# Moles of Kspar in sphere 1.36e-9/0.278 = 4.90e-9 mol Kspar/sphere -# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere +# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Kspar/sphere +# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Kspar/sphere +# Moles of Kspar in sphere 1.36e-9/0.278 = 4.90e-9 mol Kspar/sphere +# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere # Specific area of K-feldspar in sphere 3.14e-8/4.90e-9 = 6.41 m^2/mol Kspar # # # Example of KINETICS data block for K-feldspar rate: -# KINETICS 1 -# K-feldspar -# -m0 2.18 # 10% Kspar, 0.1 mm cubes -# -m 2.18 # Moles per L pore space -# -parms 6.41 0.1 # m^2/mol Kspar, fraction adjusts lab rate to field rate -# -time 1.5 year in 40 +# KINETICS 1 +# K-feldspar +# -m0 2.18 # 10% Kspar, 0.1 mm cubes +# -m 2.18 # Moles per L pore space +# -parms 6.41 0.1 # m^2/mol Kspar, fraction adjusts lab rate to field rate +# -time 1.5 year in 40 K-feldspar -start @@ -1641,9 +1643,9 @@ K-feldspar 80 n_CO2 = 0.6 100 REM Generic rate follows 110 dif_temp = 1/TK - 1/281 -120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") 130 REM rate by H+ -140 pk_H = pk_H + e_H * dif_temp +140 pk_H = pk_H + e_H * dif_temp 150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) 160 REM rate by hydrolysis 170 pk_H2O = pk_H2O + e_H2O * dif_temp @@ -1654,9 +1656,9 @@ K-feldspar 220 REM rate by CO2 230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 -250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 -260 area = PARM(1) * M0 *(M/M0)^0.67 -270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) 280 moles = rate * TIME 290 SAVE moles -end @@ -1676,28 +1678,28 @@ K-feldspar # p. 162-163 and 395-399. # # Example of KINETICS data block for Albite rate: -# KINETICS 1 -# Albite -# -m0 0.46 # 2% Albite, 0.1 mm cubes -# -m 0.46 # Moles per L pore space -# -parms 6.04 0.1 # m^2/mol Albite, fraction adjusts lab rate to field rate -# -time 1.5 year in 40 +# KINETICS 1 +# Albite +# -m0 0.46 # 2% Albite, 0.1 mm cubes +# -m 0.46 # Moles per L pore space +# -parms 6.04 0.1 # m^2/mol Albite, fraction adjusts lab rate to field rate +# -time 1.5 year in 40 # # Assume soil is 2% Albite by mass in 1 mm spheres (radius 0.05 mm) # Assume density of rock and Albite is 2600 kg/m^3 = 2.6 kg/L # GFW Albite 0.262 kg/mol # # Moles of Albite per liter pore space calculation: -# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space -# Mass of Albite per liter pore space 6.07x0.02 = 0.121 kg Albite/L pore space -# Moles of Albite per liter pore space 0.607/0.262 = 0.46 mol Albite/L pore space +# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space +# Mass of Albite per liter pore space 6.07x0.02 = 0.121 kg Albite/L pore space +# Moles of Albite per liter pore space 0.607/0.262 = 0.46 mol Albite/L pore space # # Specific area calculation: -# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Albite/sphere -# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Albite/sphere -# Moles of Albite in sphere 1.36e-9/0.262 = 5.20e-9 mol Albite/sphere -# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere -# Specific area of Albite in sphere 3.14e-8/5.20e-9 = 6.04 m^2/mol Albite +# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Albite/sphere +# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Albite/sphere +# Moles of Albite in sphere 1.36e-9/0.262 = 5.20e-9 mol Albite/sphere +# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere +# Specific area of Albite in sphere 3.14e-8/5.20e-9 = 6.04 m^2/mol Albite Albite -start @@ -1716,9 +1718,9 @@ Albite 80 n_CO2 = 0.6 100 REM Generic rate follows 110 dif_temp = 1/TK - 1/281 -120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") 130 REM rate by H+ -140 pk_H = pk_H + e_H * dif_temp +140 pk_H = pk_H + e_H * dif_temp 150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) 160 REM rate by hydrolysis 170 pk_H2O = pk_H2O + e_H2O * dif_temp @@ -1729,9 +1731,9 @@ Albite 220 REM rate by CO2 230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 -250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 -260 area = PARM(1) * M0 *(M/M0)^0.67 -270 rate = PARM(2) * area * rate * (1-SR("Albite")) +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("Albite")) 280 moles = rate * TIME 290 SAVE moles -end @@ -1745,7 +1747,7 @@ Albite # Calcite # -tol 1e-8 # -m0 3.e-3 -# -m 3.e-3 +# -m 3.e-3 # -parms 1.67e5 0.6 # cm^2/mol calcite, exp factor # -time 1 day @@ -1776,20 +1778,20 @@ Calcite # rate equation is mol m^-2 s^-1. # # Example of KINETICS data block for pyrite rate: -# KINETICS 1 -# Pyrite -# -tol 1e-8 -# -m0 5.e-4 -# -m 5.e-4 -# -parms 0.3 0.67 .5 -0.11 -# -time 1 day in 10 +# KINETICS 1 +# Pyrite +# -tol 1e-8 +# -m0 5.e-4 +# -m 5.e-4 +# -parms 0.3 0.67 .5 -0.11 +# -time 1 day in 10 Pyrite -start -1 REM Williamson and Rimstidt, 1994 -2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) -3 REM PARM(2) = exp for (M/M0) -4 REM PARM(3) = exp for O2 -5 REM PARM(4) = exp for H+ +1 REM Williamson and Rimstidt, 1994 +2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) +3 REM PARM(2) = exp for (M/M0) +4 REM PARM(3) = exp for O2 +5 REM PARM(4) = exp for H+ 10 REM Dissolution in presence of DO 20 if (M <= 0) THEN GOTO 200 @@ -1805,16 +1807,16 @@ Pyrite ########## # # Example of KINETICS data block for SOC (sediment organic carbon): -# KINETICS 1 -# Organic_C -# -formula C -# -tol 1e-8 -# -m 5e-3 # SOC in mol -# -time 30 year in 15 +# KINETICS 1 +# Organic_C +# -formula C +# -tol 1e-8 +# -m 5e-3 # SOC in mol +# -time 30 year in 15 Organic_C -start -1 REM Additive Monod kinetics for SOC (sediment organic carbon) -2 REM Electron acceptors: O2, NO3, and SO4 +1 REM Additive Monod kinetics for SOC (sediment organic carbon) +2 REM Electron acceptors: O2, NO3, and SO4 10 if (M <= 0) THEN GOTO 200 20 mO2 = MOL("O2") @@ -1822,7 +1824,7 @@ Organic_C 40 mSO4 = TOT("S(6)") 50 k_O2 = 1.57e-9 # 1/sec 60 k_NO3 = 1.67e-11 # 1/sec -70 k_SO4 = 1.e-13 # 1/sec +70 k_SO4 = 1.e-13 # 1/sec 80 rate = k_O2 * mO2/(2.94e-4 + mO2) 90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3) 100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4) @@ -1838,12 +1840,12 @@ Organic_C # Rate equation given as mol L^-1 s^-1 # # Example of KINETICS data block for Pyrolusite -# KINETICS 1-12 -# Pyrolusite -# -tol 1.e-7 -# -m0 0.1 -# -m 0.1 -# -time 0.5 day in 10 +# KINETICS 1-12 +# Pyrolusite +# -tol 1.e-7 +# -m0 0.1 +# -m 0.1 +# -time 0.5 day in 10 Pyrolusite -start 10 if (M <= 0) THEN GOTO 200 @@ -1876,36 +1878,36 @@ END # H2O 0.49 0.19 0.19 0.49 # ============================================================================================= # The molar volumes of solids are entered with -# -Vm vm cm3/mol +# -Vm vm cm3/mol # vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted. # Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from # Deer, Howie and Zussman, The rock-forming minerals, Longman. -# -------------------- +# -------------------- # Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich- -# type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with -# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4 +# type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with +# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4 # The volume (cm3/mol) is # Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb) + a3 / (T - 228) + -# a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn) -# + z^2 / 2 * Av * f(I^0.5) -# + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4 +# a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn) +# + z^2 / 2 * Av * f(I^0.5) +# + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4 # Volumina at I = 0 are obtained using supcrt92 formulas (Johnson et al., 1992, CG 18, 899). # 41.84 transforms cal/bar/mol into cm3/mol. # pb is pressure in bar. # W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation, -# W is fitted on measured solution densities. +# W is fitted on measured solution densities. # z is charge of the solute species. # Av is the Debye-Hckel limiting slope (DH_AV in PHREEQC basic). # a0 is the ion-size parameter in the extended Debye-Hckel equation: -# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), -# a0 = -gamma x for cations, = 0 for anions. +# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), +# a0 = -gamma x for cations, = 0 for anions. # For details, consult ref. 1. # ============================================================================================= # The viscosity is calculated with a (modified) Jones-Dole equation: # viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i) # Parameters are for calculating the B and D terms: # -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0 -# # b0 b1 b2 d1 d2 d3 tan +# # b0 b1 b2 d1 d2 d3 tan # z_i is absolute charge number, m_i is molality of i # B_i = b0 + b1 exp(-b2 * tc) # fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions @@ -1913,7 +1915,7 @@ END # n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 m_i)d^3 / (2 + fI), fI is an ionic strength term. # For details, consult ref. 4. # -# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 4967. +# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 4967. # ref. 2: Procedures from ref. 1 using data compiled by Lalibert, 2009, J. Chem. Eng. Data 54, 1725. # ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113. # ref. 4: Appelo and Parkhurst in prep., for details see subroutine viscosity in transport.cpp diff --git a/Concrete_PHR.dat b/Concrete_PHR.dat new file mode 100644 index 00000000..ded8898f --- /dev/null +++ b/Concrete_PHR.dat @@ -0,0 +1,158 @@ +# Concrete minerals +# Read this file in your input file with +# INCLUDE$ c:\phreeqc\database\concrete_phr.dat + +PRINT; -reset false + +# # AFm (short for monosulfoaluminate) is an anion-exchanger, with the general formula Ca4Al2(Y-2)(OH)12:6H2O. +# # Listed are the solubilities of end-members in the neutral form as Y-AFm, and with 5% surface charge as Y-AFmsura. +# # +# # Example of the combination of the charged AFmsura and charge-balancing EDL calculations: +# SURFACE_MASTER_SPECIES +# Sura Sura+ +# SURFACE_SPECIES +# Sura+ = Sura+ +# SOLUTION 1 +# pH 7 charge +# REACTION 1 +# Ca3O3Al2O3 1 gypsum 1; 0.113 # MW gfw("Ca3O3Al2O3CaSO4(H2O)2") = 442.4. 0.113 for w/s = 20 +# SAVE solution 2 +# END + +# RATES +# Sum_all_AFmsura # Sums up with the single charge formula, Ca2Al... +# 10 tot_ss = 2 * equi("AFmsura") +# 20 SAVE (m - tot_ss) * time +# -end + +# USE solution 2 +# EQUILIBRIUM_PHASES 2 +# AFmsura 0 0 +# KINETICS 2 +# Sum_all_AFmsura; -formula H2O 0; -m0 0; -time_step 30 +# SURFACE 2 +# Sura Sum_all_AFmsura kin 0.05 8.6e3; -donnan debye 2 ; -equil 1 +# END + +PHASES +Portlandite # Reardon, 1990 + Ca(OH)2 = Ca+2 + 2 OH- + -log_k -5.19; -Vm 33.1 + +Gibbsite + Al(OH)3 + OH- = Al(OH)4- + -log_k -1.123; -Vm 32.2 + -analyt -7.234 1.068e-2 0 1.1829 # data from Wesolowski, 1992, GCA 56, 1065 + +# AFm with a single exchange site... +OH-AFm # Appelo, 2021 + Ca2AlOH(OH)6:6H2O = 2 Ca+2 + Al(OH)4- + 3 OH- + 6 H2O + -log_k -12.84; -Vm 185 +OH-AFmsura + Ca2Al(OH)0.95(OH)6:6H2O+0.05 = 2 Ca+2 + Al(OH)4- + OH- + 1.95 OH- + 6 H2O + -log_k -12.74; -Vm 185 + +Cl-AFm # Friedel's salt. Appelo, 2021 + Ca2AlCl(OH)6:2H2O = 2 Ca+2 + Al(OH)4- + Cl- + 2 OH- + 2 H2O + -log_k -13.68; -Vm 136 +Cl-AFmsura + Ca2AlCl0.95(OH)6:2H2O+0.05 = 2 Ca+2 + Al(OH)4- + 0.95 Cl- + 2 OH- + 2 H2O + -log_k -13.59; -Vm 136 + +# AFm with a double exchange site... +SO4-AFm # Monosulfoaluminate. Appelo, 2021 + Ca4Al2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Al(OH)4- + SO4-2 + 4 OH- + 6 H2O + -log_k -29.15; -Vm 309 +SO4-AFmsura + Ca4Al2(SO4)0.95(OH)12:6H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95 SO4-2 + 4 OH- + 6 H2O + -log_k -28.88; -Vm 309 + +SO4-OH-AFm # Hemisulfoaluminate. Appelo, 2021 + Ca4Al2(SO4)0.5(OH)(OH)12:9H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + 5 OH- + 9 H2O + -log_k -27.24; -Vm 340 +SO4-OH-AFmsura + Ca4Al2(SO4)0.475(OH)0.95(OH)12:9H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 4.95 OH- + 9 H2O + -log_k -26.94; -Vm 340 + +CO3-AFm # Monocarboaluminate. Appelo, 2021 + Ca4Al2(CO3)(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + CO3-2 + 4 OH- + 5 H2O + -log_k -31.32; -Vm 261 +CO3-AFmsura + Ca4Al2(CO3)0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95 CO3-2 + 4 OH- + 5 H2O + -log_k -31.05; -Vm 261 + +CO3-OH-AFm # Hemicarboaluminate. Appelo, 2021 + Ca4Al2(CO3)0.5(OH)(OH)12:5.5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 CO3-2 + 5 OH- + 5.5 H2O + -log_k -29.06; -Vm 284 +CO3-OH-AFmsura + Ca4Al2(CO3)0.475(OH)0.95(OH)12:5.5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 CO3-2 + 4.95 OH- + 5.5 H2O + -log_k -28.84; -Vm 284 + +SO4-Cl-AFm # Kuzel's salt. Appelo, 2021 + Ca4Al2(SO4)0.5Cl(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + Cl- + 4 OH- + 5 H2O + -log_k -28.52; -Vm 290 +SO4-Cl-AFmsura + Ca4Al2(SO4)0.475Cl0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 0.95 Cl- + 4 OH- + 5 H2O + -log_k -28.41; -Vm 290 + +SO4-AFem # Lothenbach 2019 + Ca4Fe2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + SO4-2 + 4 OH- + 6 H2O + -log_k -31.57; -Vm 321 +CO3-AFem # Lothenbach 2019 + Ca4Fe2(CO3)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + CO3-2 + 4 OH- + 6 H2O + -log_k -34.59; -Vm 292 +CO3-OH-AFem # Lothenbach 2019. ?? 3.5 H2O?? + Ca4Fe2(CO3)0.5(OH)(OH)12:3.5H2O = 4 Ca+2 + 2 Fe(OH)4- + 0.5 CO3-2 + 5 OH- + 3.5 H2O + -log_k -30.83; -Vm 273 + +Ettringite # Matschei, 2007, fig. 27 + Ca6Al2(SO4)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 SO4-2 + 4 OH- + 26 H2O + -log_k -44.8; -Vm 707 + -analyt 334.09 0 -26251 -117.57 # 5 - 75 C + +CO3-ettringite # Matschei, 2007, tbl 13 + Ca6Al2(CO3)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 CO3-2 + 4 OH- + 26 H2O; + -log_k -46.50; -Vm 652 + +C2AH8 # Matschei, fig. 19 + Ca2Al2(OH)10:3H2O = 2 Ca+2 + 2 Al(OH)4- + 2 OH- + 3 H2O + -log_k -13.55; -Vm 184 + -analyt -225.37 -0.12380 0 100.522 # 1 - 50 C + +CAH10 # Matschei, fig. 19 + CaAl2(OH)8:6H2O = Ca+2 + 2 Al(OH)4- + 6 H2O + -log_k -7.60; -Vm 194 + -delta_h 43.2 # 1 - 20 C + +Hydrogarnet_Al # Matschei, 2007, Table 5 + (CaO)3Al2O3(H2O)6 = 3 Ca+2 + 2 Al(OH)4- + 4 OH- + -log_k -20.84; -Vm 150 + # -analyt -20.64 -0.002 0 0.16 # 5 - 105 C + # -delta_h 6.4 kJ # Geiger et al., 2012, AM 97, 1252-1255 + +Hydrogarnet_Fe # Lothenbach 2019 + (CaO)3Fe2O3(H2O)6 = 3 Ca+2 + 2 Fe(OH)4- + 4 OH- + -log_k -26.3; -Vm 155 + +Hydrogarnet_Si # Matschei, 2007, Table 6 + Ca3Al2Si0.8(OH)15.2 = 3 Ca+2 + 2 Al(OH)4- + 0.8 H4SiO4 + 4 OH- + -log_k -33.69; -Vm 143 + -analyt -476.84 -0.2598 0 210.38 # 5 - 85 C + +Jennite # CSH2.1. Lothenbach 2019 + Ca1.67SiO3.67:2.1H2O + 0.57 H2O = 1.67 Ca+2 + 2.34 OH- + H3SiO4- + -log_k -13.12; -Vm 78.4 + +Tobermorite-I # Lothenbach 2019 + CaSi1.2O3.4:1.6H2O + 0.6 H2O = Ca+2 + 0.8 OH- + 1.2 H3SiO4- + -log_k -6.80; -Vm 70.4 + +Tobermorite-II # Lothenbach 2019 + Ca0.833SiO2.833:1.333H2O + 0.5 H2O = 0.833Ca+2 + 0.666 OH- + H3SiO4- + -log_k -7.99; -Vm 58.7 + +PRINT; -reset true +# Refs +# Appelo 2021, Cem. Concr. Res. 140, https://doi.org/10.1016/j.cemconres.2020.106270. +# Lothenbach, B. et al. 2019, Cem. Concr. Res. 115, 472-506. +# Matschei, T. et al., 2007, Cem. Concr. Res. 37, 1379-1410. \ No newline at end of file diff --git a/Concrete_PZ.dat b/Concrete_PZ.dat new file mode 100644 index 00000000..69745ec4 --- /dev/null +++ b/Concrete_PZ.dat @@ -0,0 +1,195 @@ +# Concrete minerals for use with +# DATABASE c:\phreeqc\database\pitzer.dat +# Read this file in your input file with +# INCLUDE$ c:\phreeqc\database\concrete_pz.dat + +PRINT; -reset false + +SOLUTION_MASTER_SPECIES +Al Al(OH)4- 0 Al 26.9815 +H(0) H2 0 H +O(0) O2 0 O +SOLUTION_SPECIES +Al(OH)4- = Al(OH)4-; -dw 1.04e-9 # dw from Mackin & Aller, 1983, GCA 47, 959 +2 H2O = O2 + 4 H+ + 4 e-; log_k -86.08; delta_h 134.79 kcal; -dw 2.35e-9 +2 H+ + 2 e- = H2; log_k -3.15; delta_h -1.759 kcal; -dw 5.13e-9 + +PITZER # Using data from Weskolowski, 1992, GCA +#Park & Englezos 99 The model Pitzer coeff's are different from pitzer.dat, data are everywhere below the calc'd osmotic from Weskolowski. +-B0 + Al(OH)4- K+ -0.0669 0 0 8.24e-3 + Al(OH)4- Na+ -0.0289 0 0 1.18e-3 +-B1 + Al(OH)4- K+ 0.668 0 0 -1.93e-2 + Al(OH)4- Na+ 0.461 0 0 -2.33e-3 +-C0 + Al(OH)4- K+ 0.0499 0 0 -3.63e-3 + Al(OH)4- Na+ 0.0073 0 0 -1.56e-4 +-THETA + Al(OH)4- Cl- -0.0233 0 0 -8.11e-4 + Al(OH)4- OH- 0.0718 0 0 -7.29e-4 + # Al(OH)4- SO4-2 -0.012 +-PSI + Al(OH)4- Cl- K+ 0.0009 0 0 9.94e-4 + Al(OH)4- Cl- Na+ 0.0048 0 0 1.32e-4 + Al(OH)4- OH- Na+ -0.0048 0 0 1.00e-4 + Al(OH)4- OH- K+ 0 0 0 0 + Al(OH)4- K+ Na+ 0 0 0 0 +END + +# # AFm (short for monosulfoaluminate) is an anion-exchanger, with the general formula Ca4Al2(Y-2)(OH)12:6H2O. +# # Listed are the solubilities of end-members in the neutral form as Y-AFm, and with 5% surface charge as Y-AFmsura. +# # +# # Example of the combination of the charged AFmsura and charge-balancing EDL calculations: +# SURFACE_MASTER_SPECIES +# Sura Sura+ +# SURFACE_SPECIES +# Sura+ = Sura+ +# SOLUTION 1 +# pH 7 charge +# REACTION 1 +# Ca3O3Al2O3 1 gypsum 1; 0.113 # MW gfw("Ca3O3Al2O3CaSO4(H2O)2") = 442.4. 0.113 for w/s = 20 +# SAVE solution 2 +# END + +# RATES +# Sum_all_AFmsura # Sums up with the single charge formula, Ca2Al... +# 10 tot_ss = 2 * equi("AFmsura") +# 20 SAVE (m - tot_ss) * time +# -end + +# USE solution 2 +# EQUILIBRIUM_PHASES 2 +# AFmsura 0 0 +# KINETICS 2 +# Sum_all_AFmsura; -formula H2O 0; -m0 0; -time_step 30 +# SURFACE 2 +# Sura Sum_all_AFmsura kin 0.05 8.6e3; -donnan debye 2 ; -equil 1 +# END + +PHASES +O2(g) + O2 = O2; -log_k -2.8983 + -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 +H2(g) + H2 = H2; -log_k -3.1050 + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 + +Portlandite # Reardon, 1990 + Ca(OH)2 = Ca+2 + 2 OH- + -log_k -5.19; -Vm 33.1 + +Gibbsite + Al(OH)3 + OH- = Al(OH)4- + -log_k -1.123; -Vm 32.2 + -analyt -7.234 1.068e-2 0 1.1829 # data from Wesolowski, 1992, GCA 56, 1065 + +# AFm with a single exchange site... +OH-AFm # Appelo, 2021 + Ca2AlOH(OH)6:6H2O = 2 Ca+2 + Al(OH)4- + 3 OH- + 6 H2O + -log_k -12.84; -Vm 185 +OH-AFmsura + Ca2Al(OH)0.95(OH)6:6H2O+0.05 = 2 Ca+2 + Al(OH)4- + OH- + 1.95 OH- + 6 H2O + -log_k -12.74; -Vm 185 + +Cl-AFm # Friedel's salt. Appelo, 2021 + Ca2AlCl(OH)6:2H2O = 2 Ca+2 + Al(OH)4- + Cl- + 2 OH- + 2 H2O + -log_k -13.68; -Vm 136 +Cl-AFmsura + Ca2AlCl0.95(OH)6:2H2O+0.05 = 2 Ca+2 + Al(OH)4- + 0.95 Cl- + 2 OH- + 2 H2O + -log_k -13.59; -Vm 136 + +# AFm with a double exchange site... +SO4-AFm # Monosulfoaluminate. Appelo, 2021 + Ca4Al2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Al(OH)4- + SO4-2 + 4 OH- + 6 H2O + -log_k -29.15; -Vm 309 +SO4-AFmsura + Ca4Al2(SO4)0.95(OH)12:6H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95 SO4-2 + 4 OH- + 6 H2O + -log_k -28.88; -Vm 309 + +SO4-OH-AFm # Hemisulfoaluminate. Appelo, 2021 + Ca4Al2(SO4)0.5(OH)(OH)12:9H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + 5 OH- + 9 H2O + -log_k -27.24; -Vm 340 +SO4-OH-AFmsura + Ca4Al2(SO4)0.475(OH)0.95(OH)12:9H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 4.95 OH- + 9 H2O + -log_k -26.94; -Vm 340 + +CO3-AFm # Monocarboaluminate. Appelo, 2021 + Ca4Al2(CO3)(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + CO3-2 + 4 OH- + 5 H2O + -log_k -31.32; -Vm 261 +CO3-AFmsura + Ca4Al2(CO3)0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95 CO3-2 + 4 OH- + 5 H2O + -log_k -31.05; -Vm 261 + +CO3-OH-AFm # Hemicarboaluminate. Appelo, 2021 + Ca4Al2(CO3)0.5(OH)(OH)12:5.5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 CO3-2 + 5 OH- + 5.5 H2O + -log_k -29.06; -Vm 284 +CO3-OH-AFmsura + Ca4Al2(CO3)0.475(OH)0.95(OH)12:5.5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 CO3-2 + 4.95 OH- + 5.5 H2O + -log_k -28.84; -Vm 284 + +SO4-Cl-AFm # Kuzel's salt. Appelo, 2021 + Ca4Al2(SO4)0.5Cl(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + Cl- + 4 OH- + 5 H2O + -log_k -28.52; -Vm 290 +SO4-Cl-AFmsura + Ca4Al2(SO4)0.475Cl0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 0.95 Cl- + 4 OH- + 5 H2O + -log_k -28.41; -Vm 290 + +# No Fe(OH)4- in Pitzer... +# SO4-AFem # Lothenbach 2019 + # Ca4Fe2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + SO4-2 + 4 OH- + 6 H2O + # -log_k -31.57; -Vm 321 +# CO3-AFem # Lothenbach 2019 + # Ca4Fe2(CO3)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + CO3-2 + 4 OH- + 6 H2O + # -log_k -34.59; -Vm 292 +# CO3-OH-AFem # Lothenbach 2019. ?? 3.5 H2O?? + # Ca4Fe2(CO3)0.5(OH)(OH)12:3.5H2O = 4 Ca+2 + 2 Fe(OH)4- + 0.5 CO3-2 + 5 OH- + 3.5 H2O + # -log_k -30.83; -Vm 273 + +Ettringite # Matschei, 2007, fig. 27 + Ca6Al2(SO4)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 SO4-2 + 4 OH- + 26 H2O + -log_k -44.8; -Vm 707 + -analyt 334.09 0 -26251 -117.57 # 5 - 75 C + +CO3-ettringite # Matschei, 2007, tbl 13 + Ca6Al2(CO3)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 CO3-2 + 4 OH- + 26 H2O; + -log_k -46.50; -Vm 652 + +C2AH8 # Matschei, fig. 19 + Ca2Al2(OH)10:3H2O = 2 Ca+2 + 2 Al(OH)4- + 2 OH- + 3 H2O + -log_k -13.55; -Vm 184 + -analyt -225.37 -0.12380 0 100.522 # 1 - 50 C + +CAH10 # Matschei, fig. 19 + CaAl2(OH)8:6H2O = Ca+2 + 2 Al(OH)4- + 6 H2O + -log_k -7.60; -Vm 194 + -delta_h 43.2 # 1 - 20 C + +Hydrogarnet_Al # Matschei, 2007, Table 5 + (CaO)3Al2O3(H2O)6 = 3 Ca+2 + 2 Al(OH)4- + 4 OH- + -log_k -20.84; -Vm 150 + # -analyt -20.64 -0.002 0 0.16 # 5 - 105 C + # -delta_h 6.4 kJ # Geiger et al., 2012, AM 97, 1252-1255 + +Hydrogarnet_Si # Matschei, 2007, Table 6 + Ca3Al2Si0.8(OH)15.2 = 3 Ca+2 + 2 Al(OH)4- + 0.8 H4SiO4 + 4 OH- + -log_k -33.69; -Vm 143 + -analyt -476.84 -0.2598 0 210.38 # 5 - 85 C + +Jennite # CSH2.1. Lothenbach 2019 + Ca1.67SiO3.67:2.1H2O + 0.57 H2O = 1.67 Ca+2 + 2.34 OH- + H3SiO4- + -log_k -13.12; -Vm 78.4 + +Tobermorite-I # Lothenbach 2019 + CaSi1.2O3.4:1.6H2O + 0.6 H2O = Ca+2 + 0.8 OH- + 1.2 H3SiO4- + -log_k -6.80; -Vm 70.4 + +Tobermorite-II # Lothenbach 2019 + Ca0.833SiO2.833:1.333H2O + 0.5 H2O = 0.833Ca+2 + 0.666 OH- + H3SiO4- + -log_k -7.99; -Vm 58.7 + +PRINT; -reset true +# Refs +# Appelo 2021, Cem. Concr. Res. 140, https://doi.org/10.1016/j.cemconres.2020.106270 +# Lothenbach, B. et al. 2019, Cem. Concr. Res. 115, 472-506. +# Matschei, T. et al., 2007, Cem. Concr. Res. 37, 1379-1410. \ No newline at end of file diff --git a/kinetic_rates.dat b/kinetic_rates.dat new file mode 100644 index 00000000..025e403a --- /dev/null +++ b/kinetic_rates.dat @@ -0,0 +1,144 @@ +# Subroutines for calculating mineral dissolution rates from Palandri and Kharaka (2004) and Sverdrup et al. (2019). +# It facilitates to use the kinetic rates for various minerals compiled by these authors. +# Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters. + # The data are entered in a KINETICS block with -parms. For example: + + # KINETICS 1 + # Albite_PK + # -formula NaAlSi3O8 + + # # parms affinity_factor m^2/mol roughness, lgkH e_H nH, lgkH2O e_H2O, lgkOH e_OH nOH + # # parm number 1 2 3, 4 5 6, 7 8, 9 10 11 + + # -parms 0 1 1, -10.16 65.0 0.457, -12.56 69.8, -15.60 71.0 -0.572 # parms 4-11 from TABLE 13 + + # In the RATES block, they are stored in memory, and retrieved by the subroutine calc_value("Palandri_rate"). + + # RATES + # Albite_PK # Palandri and Kharaka, 2004 + # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END + # 20 put(affinity, -99, 1) # store number in memory + # 30 for i = 2 to 11 : put(parm(i), -99, i) : next i + # 40 SAVE calc_value("Palandri_rate") + # -end + +# For an example file using the rates, see: kinetic_rates.phr + +# References +# Palandri, J.L. and Kharaka, J.K. (2004). A compilation of rate parameters of water-mineral interaction kinetics for application to geochemical modeling. USGS Open-File Report 2004-1068. +# Sverdrup, H.U., Oelkers, E., Erlandsson Lampa, M., Belyazid, S., Kurz, D. and Akselsson, C. (2019). Reviews and Syntheses: weathering of silicate minerals in soils and watersheds: parameterization of the weathering kinetics module in the PROFILE and ForSAFE models. Biogeosciences Discuss. 1-58. +# Hermansk, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2022. A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology, 597, p.120807 +# Hermansk, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2023. A comprehensive and consistent mineral dissolution rate database: Part II: Secondary silicate minerals. Chemical Geology, p.121632. + +CALCULATE_VALUES +Palandri_rate +10 affinity = get(-99, 1) # retrieve number from memory +20 +30 REM # specific area m2/mol, surface roughness +40 sp_area = get(-99, 2) : roughness = get(-99, 3) +50 +60 REM # temperature factor, gas constant +70 dif_temp = 1 / TK - 1 / 298 : R = 2.303 * 8.314e-3 : dT_R = dif_temp / R +80 +90 REM # rate by H+ +100 lgk_H = get(-99, 4) : e_H = get(-99, 5) : nH = get(-99, 6) +110 rate_H = 10^(lgk_H - e_H * dT_R) * ACT("H+")^nH +120 +130 REM # rate by hydrolysis +140 lgk_H2O = get(-99, 7) : e_H2O = get(-99, 8) +150 rate_H2O = 10^(lgk_H2O - e_H2O * dT_R) +160 +170 REM # rate by OH- +180 lgk_OH = get(-99, 9) : e_OH = get(-99, 10) : nOH = get(-99, 11) +190 rate_OH = 10^(lgk_OH - e_OH * dT_R) * ACT("H+")^nOH +200 +210 rate = rate_H + rate_H2O + rate_OH +220 area = sp_area * M0 * (M / M0)^0.67 +230 +240 rate = area * roughness * rate * affinity +250 SAVE rate * TIME +-end + +Sverdrup_rate +10 affinity = get(-99, 1) +20 +30 REM # specific area m2/mol, surface roughness +40 sp_area = get(-99, 2) : roughness = get(-99, 3) +50 +60 REM # temperature factors +70 dif_temp = 1 / TK - 1 / 281 +80 e_H = get(-99, 4) : e_H2O = get(-99, 5) : e_CO2 = get(-99, 6) : e_OA = get(-99, 7) : e_OH = get(-99, 8) +90 +100 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +110 aAl = act("Al+3") +120 aSi = act("H4SiO4") +130 R = tot("OrganicMatter") +140 +150 REM # rate by H+ +160 pkH = get(-99, 9) : nH = get(-99, 10) : yAl = get(-99, 11) : CAl = get(-99, 12) : xBC = get(-99, 13) : CBC = get(-99, 14) +170 pk_H = pkH - 3 + e_H * dif_temp +180 CAl = CAl * 1e-6 +190 CBC = CBC * 1e-6 +200 rate_H = 10^-pk_H * ACT("H+")^nH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC) +210 +220 REM # rate by hydrolysis +230 pkH2O = get(-99, 15) : yAl = get(-99, 16) : CAl = get(-99, 17) : xBC = get(-99, 18) : CBC = get(-99, 19) : zSi = get(-99, 20) : CSi = get(-99, 21) +240 CAl = CAl * 1e-6 +250 CBC = CBC * 1e-6 +260 CSi = CSi * 1e-6 +270 pk_H2O = pkH2O - 3 + e_H2O * dif_temp +280 rate_H2O = 10^-pk_H2O / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi) +290 +300 REM # rate by CO2 +310 pKCO2 = get(-99, 22) : nCO2 = get(-99, 23) +320 pk_CO2 = pkCO2 - 3 + e_CO2 * dif_temp +330 rate_CO2 = 10^-pk_CO2 * SR("CO2(g)")^nCO2 +340 +350 REM # rate by Organic Acids +360 pkOrg = get(-99, 24) : nOrg = get(-99, 25) : COrg = get(-99, 26) +370 COrg = COrg * 1e-6 +380 pk_Org = pkOrg - 3 + e_OA * dif_temp +390 rate_Org = 10^-pk_Org * (R / (1 + R / COrg))^nOrg +400 +410 REM # rate by OH- +420 pkOH = get(-99, 27) : wOH = get(-99, 28) : yAl = get(-99, 29) : CAl = get(-99, 30) : xBC = get(-99, 31) : CBC = get(-99, 32) : zSi = get(-99, 33) : CSi = get(-99, 34) +430 CAl = CAl * 1e-6 +440 CBC = CBC * 1e-6 +450 CSi = CSi * 1e-6 +460 pk_OH = pkOH - 3 + e_OH * dif_temp +470 rate_OH = 10^-pk_OH * ACT("OH-")^wOH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi)# : print rate_OH +480 +490 rate = rate_H + rate_H2O + rate_CO2 + rate_Org + rate_OH +500 area = sp_area * M0 * (M / M0)^0.67 +510 +520 rate = roughness * area * rate * affinity +530 SAVE rate * TIME +-end + +Hermanska_rate +10 affinity = get(-99, 1) # retrieve number from memory +20 +30 REM # specific area m2/mol, surface roughness +40 sp_area = get(-99, 2) : roughness = get(-99, 3) +50 +60 REM # gas constant * Tk, act("H+") +70 RT = 8.314e-3 * TK : aH = act("H+") +80 +90 REM # rate by H+ +100 lgk_H = get(-99, 4) : Aa = get(-99, 5) : e_H = get(-99, 6) : nH = get(-99, 7) +110 rate_H = Aa * exp(- e_H / RT) * aH^nH +120 +130 REM # rate by hydrolysis +140 lgk_H2O = get(-99, 8) : Ab = get(-99, 9) : e_H2O = get(-99, 10) +150 rate_H2O = Ab * exp(- e_H2O / RT) +160 +170 REM # rate by OH- +180 lgk_OH = get(-99, 11) : Ac = get(-99, 12) : e_OH = get(-99, 13) : nOH = get(-99, 14) +190 rate_OH = Ac * exp(- e_OH / RT) * aH^nOH +200 +210 rate = rate_H + rate_H2O + rate_OH +220 area = sp_area * M0 * (M / M0)^0.67 +230 +240 rate = area * roughness * rate * affinity +250 SAVE rate * TIME +-end diff --git a/pitzer.dat b/pitzer.dat index 69274d1d..3de400ef 100644 --- a/pitzer.dat +++ b/pitzer.dat @@ -3,187 +3,192 @@ # Details are given at the end of this file. SOLUTION_MASTER_SPECIES -Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05 -B B(OH)3 0 B 10.81 -Ba Ba+2 0 Ba 137.33 -Br Br- 0 Br 79.904 -C CO3-2 2 HCO3 12.0111 -C(4) CO3-2 2 HCO3 12.0111 -Ca Ca+2 0 Ca 40.08 -Cl Cl- 0 Cl 35.453 -E e- 0 0.0 0.0 -Fe Fe+2 0 Fe 55.847 +Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05 +B B(OH)3 0 B 10.81 +Ba Ba+2 0 Ba 137.33 +Br Br- 0 Br 79.904 +C CO3-2 2 HCO3 12.0111 +C(4) CO3-2 2 HCO3 12.0111 +Ca Ca+2 0 Ca 40.08 +Cl Cl- 0 Cl 35.453 +E e- 0 0.0 0.0 +Fe Fe+2 0 Fe 55.847 H H+ -1 H 1.008 H(1) H+ -1 0.0 -K K+ 0 K 39.0983 -Li Li+ 0 Li 6.941 -Mg Mg+2 0 Mg 24.305 -Mn Mn+2 0 Mn 54.938 -Na Na+ 0 Na 22.9898 -O H2O 0 O 16.00 -O(-2) H2O 0 0.0 -S SO4-2 0 SO4 32.064 -S(6) SO4-2 0 SO4 -Si H4SiO4 0 SiO2 28.0843 -Sr Sr+2 0 Sr 87.62 +K K+ 0 K 39.0983 +Li Li+ 0 Li 6.941 +Mg Mg+2 0 Mg 24.305 +Mn Mn+2 0 Mn 54.938 +Na Na+ 0 Na 22.9898 +O H2O 0 O 16.00 +O(-2) H2O 0 0.0 +S SO4-2 0 SO4 32.064 +S(6) SO4-2 0 SO4 +Si H4SiO4 0 SiO2 28.0843 +Sr Sr+2 0 Sr 87.62 # redox-uncoupled gases -Hdg Hdg 0 Hdg 2.016 # H2 gas -Oxg Oxg 0 Oxg 32 # Oxygen gas -Mtg Mtg 0.0 Mtg 16.032 # CH4 gas +Hdg Hdg 0 Hdg 2.016 # H2 gas +Oxg Oxg 0 Oxg 32 # Oxygen gas +Mtg Mtg 0.0 Mtg 16.032 # CH4 gas Sg H2Sg 0.0 H2Sg 32.064 # H2S gas -Ntg Ntg 0 Ntg 28.0134 # N2 gas +Ntg Ntg 0 Ntg 28.0134 # N2 gas SOLUTION_SPECIES H+ = H+ - -dw 9.31e-9 1000 0.46 1e-10 # The dw parameters are defined in ref. 4. -# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc -# Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75))) - -viscosity 9.35e-2 -7.87e-2 2.89e-2 2.7e-4 3.42e-2 1.704 # for viscosity parameters see ref. 5 + -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 # for viscosity parameters see ref. 4 + -dw 9.31e-9 721 6.094 0.8090 3.161 24.01 # The dw parameters are defined in ref. 3. +# Dw(25 C) dw_T a a2 visc a3 +# Dw(TK) = 9.31e-9 * exp(721 / TK - 721 / 298.15) * viscos_0_25 / viscos_0_tc * (viscos_0_tc / viscos)^3.161 + +# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024 +# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0) / 5.2)^a2 * mu^0.5 (a3 = 5.2 = default, can be changed) in Falkenhagen's eqn. +# a3 = -10 ? ka = DH_B * a * mu^a2 in Falkenhagen's eqn. (Define a3 = -10), in CO3-2 and HCO3- +# -5 < a3 < 5 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) e- = e- H2O = H2O + -dw 2.299e-9 -254 Li+ = Li+ - -dw 1.03e-9 80 - -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # The apparent volume parameters are defined in ref. 1 & 2. For Li+ additional data from Ellis, 1968, J. Chem. Soc. A, 1138 + -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # The apparent volume parameters are defined in ref. 1 & 2. For Li+ additional data from Ellis, 1968, J. Chem. Soc. A, 1138 -viscosity 0.162 -2.41e-2 3.91e-2 9.6e-4 6.3e-4 2.094 + -dw 1.03e-9 -3 4.050 5.511 3.0 Na+ = Na+ - -dw 1.33e-9 122 1.52 3.70 - -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 + -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # for calculating densities (rho) when I > 3... - # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 - -viscosity 0.139 -8.71e-2 1.24e-2 1.45e-2 7.5e-3 1.062 + # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 + -viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062 + -dw 1.33e-9 -116 4.386 -2.808 0.6212 K+ = K+ - -dw 1.96e-9 395 2.5 21 - -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.70 0 1 - -viscosity 0.114 -0.203 1.60e-2 2.42e-2 2.53e-2 0.682 + -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 + -viscosity 0.116 -0.191 1.52e-2 1.40e-2 2.59e-2 0.9028 + -dw 1.96e-9 258 3.048 1.746 0.4695 Mg+2 = Mg+2 - -dw 0.705e-9 111 2.4 13.7 - -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 - -viscosity 0.423 0 0 1.67e-3 8.1e-3 2.50 + -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 + -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 + -dw 0.705e-9 48 11.92 -2.921 0.9631 Ca+2 = Ca+2 - -dw 0.793e-9 97 3.4 24.6 - -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 - -viscosity 0.379 -0.171 3.59e-2 1.55e-3 9.0e-3 2.282 + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2 + -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.30 # ref. 4, CaCl2 < 6 M + -dw 0.792e-9 -196 11.80 -2.743 0.9738 Sr+2 = Sr+2 - -dw 0.794e-9 161 - -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 + -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 + -dw 0.794e-9 80 25 -2.335 3.0 Ba+2 = Ba+2 - -dw 0.848e-9 46 - -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 + -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 -viscosity 0.339 -0.226 1.38e-2 3.06e-2 0 0.768 + -dw 0.848e-9 -35 22.78 -2.560 3.0 Mn+2 = Mn+2 - -dw 0.688e-9 - -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # ref. 2 + -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # ref. 2 + -dw 0.688e-9 Fe+2 = Fe+2 - -dw 0.719e-9 - -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 + -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 + -dw 0.719e-9 Cl- = Cl- - -dw 2.03e-9 194 1.6 6.9 - -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 + -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 -viscosity 0 0 0 0 0 0 1 # the reference solute + -dw 2.033e-9 154 3.209 0.6865 0.7555 CO3-2 = CO3-2 - -dw 0.955e-9 225 1.002 3.96 - -Vm 8.569 -10.40 -19.38 3e-4 4.61 0 2.99 0 -3.23e-2 0.872 - -viscosity 0 0.296 3.63e-2 2e-4 -1.90e-2 1.881 -1.754 + -Vm 8.569 -10.40 -19.38 3e-4 4.61 0 2.99 0 -3.23e-2 0.872 + -viscosity -0.117 0.303 1.60e-2 4.4e-4 -2.85e-2 1.432 -2.01 + -dw 0.955e-9 17 4.219 0.3648 0.5628 -10 SO4-2 = SO4-2 - -dw 1.07e-9 138 3.95 25.9 - -Vm 8.75 5.48 0 -6.41 3.32 0 0 0 -9.33E-2 0 - -viscosity -7.63e-2 0.229 1.34e-2 1.76e-3 -1.52e-3 2.079 0.271 + -Vm -7.77 43.17 141.1 -42.45 3.794 0.3377 -2.6556 352.2 1.647e-3 0.3786 + -viscosity -1.11e-2 0.1534 1.72e-2 4.45e-4 2.03e-2 2.986 0.248 + -dw 1.07e-9 7 2.826 0.101 0.6919 B(OH)3 = B(OH)3 + -Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt -dw 1.1e-9 - -Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt Br- = Br- - -dw 2.01e-9 258 - -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 # ref. 2 + -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 # ref. 2 -viscosity -1.16e-2 -5.23e-2 5.54e-2 1.22e-2 0.119 0.9969 0.818 + -dw 2.01e-9 117 5.941 -2.583 1e-9 H4SiO4 = H4SiO4 - -dw 1.10e-9 - -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 + -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 + -dw 1.10e-9 # redox-uncoupled gases Hdg = Hdg # H2 - -dw 5.13e-9 - -Vm 6.52 0.78 0.12 # supcrt + -Vm 6.52 0.78 0.12 # supcrt + -dw 5.13e-9 Oxg = Oxg # O2 - -dw 2.35e-9 - -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -dw 2.35e-9 Mtg = Mtg # CH4 - -dw 1.85e-9 - -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 + -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 1.85e-9 Ntg = Ntg # N2 - -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 - -Vm 7 # Pray et al., 1952, IEC 44. 1146 + -Vm 7 # Pray et al., 1952, IEC 44. 1146 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 H2Sg = H2Sg # H2S - -dw 2.1e-9 - -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 2.1e-9 # aqueous species H2O = OH- + H+ -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 - -dw 5.27e-9 548 0.52 1e-10 - -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 + -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 -viscosity -5.45e-2 0.142 1.45e-2 -3e-5 0 3.231 -1.791 # < 5 M Li,Na,KOH + -dw 5.27e-9 467 1.779 0.4280 0.3124 CO3-2 + H+ = HCO3- - log_k 10.3393 + log_k 10.3393 delta_h -3.561 kcal -analytic 107.8975 0.03252849 -5151.79 -38.92561 563713.9 - -dw 1.18e-9 -79.0 0.956 -3.29 - -Vm 9.463 -2.49 -11.92 0 1.63 0 0 130 0 0.691 - -viscosity 0 0.633 7.2e-3 0 0 0 1.087 + -Vm 9.463 -2.49 -11.92 0 1.63 0 0 130 0 0.691 + -viscosity -1 1.34 -5.06e-3 1.29e-2 1.81e-2 -1.306 1.08 + -dw 1.18e-9 -133 3.421 0.2629 1e-9 -10 CO3-2 + 2 H+ = CO2 + H2O - log_k 16.6767 - delta_h -5.738 kcal + log_k 16.6767 + delta_h -5.738 kcal -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 - -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 - -Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171 + -Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 SO4-2 + H+ = HSO4- - log_k 1.979 - delta_h 4.91 kcal + log_k 1.979; delta_h 4.91 kcal -analytic -5.3585 0.0183412 557.2461 - -dw 1.33e-9 - -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 + -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 + -dw 1.10e-9 165 25 0 1e-9 # a * Vm correction H2Sg = HSg- + H+ log_k -6.994 delta_h 5.30 kcal -analytical 11.17 -0.02386 -3279.0 - -dw 1.73e-9 - -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt + -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt + -dw 1.73e-9 2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T -analytical 10.227 -0.01384 -2200 - -dw 2.1e-9 - -Vm 36.41 -71.95 0 0 2.58 + -Vm 36.41 -71.95 0 0 2.58 + -dw 2.1e-9 B(OH)3 + H2O = B(OH)4- + H+ - log_k -9.239 + log_k -9.239 delta_h 0 kcal 3B(OH)3 = B3O3(OH)4- + 2H2O + H+ - log_k -7.528 + log_k -7.528 delta_h 0 kcal 4B(OH)3 = B4O5(OH)4-2 + 3H2O + 2H+ - log_k -16.134 + log_k -16.134 delta_h 0 kcal Ca+2 + B(OH)3 + H2O = CaB(OH)4+ + H+ - log_k -7.589 + log_k -7.589 delta_h 0 kcal Mg+2 + B(OH)3 + H2O = MgB(OH)4+ + H+ - log_k -7.840 + log_k -7.840 delta_h 0 kcal # Ca+2 + CO3-2 = CaCO3 - # log_k 3.151 + # log_k 3.151 # delta_h 3.547 kcal # -analytic -1228.806 -0.299440 35512.75 485.818 - # -dw 4.46e-10 # complexes: calc'd with the Pikal formula - # -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt + # -dw 4.46e-10 # complexes: calc'd with the Pikal formula + # -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt Mg+2 + H2O = MgOH+ + H+ - log_k -11.809 + log_k -11.809 delta_h 15.419 kcal Mg+2 + CO3-2 = MgCO3 - log_k 2.928 + log_k 2.928 delta_h 2.535 kcal - -analytic -32.225 0.0 1093.486 12.72433 - -dw 4.21e-10 - -Vm -.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt + -analytic -32.225 0.0 1093.486 12.72433 + -dw 4.21e-10 + -Vm -.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt H4SiO4 = H3SiO4- + H+ -log_k -9.83; -delta_h 6.12 kcal -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0 - -Vm 7.94 1.0881 5.3224 -2.8240 1.4767 # supcrt + H2O in a1 + -Vm 7.94 1.0881 5.3224 -2.8240 1.4767 # supcrt + H2O in a1 H4SiO4 = H2SiO4-2 + 2 H+ -log_k -23.0; -delta_h 17.6 kcal -analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0 @@ -191,22 +196,22 @@ H4SiO4 = H2SiO4-2 + 2 H+ PHASES Akermanite Ca2MgSi2O7 + 6 H+ = Mg+2 + 2 Ca+2 + 2 H4SiO4 - H2O # llnl.dat - log_k 45.23 + log_k 45.23 -delta_H -289 kJ/mol Vm 92.6 Anhydrite CaSO4 = Ca+2 + SO4-2 log_k -4.362 -analytical_expression 5.009 -2.21e-2 -796.4 # ref. 3 - -Vm 46.1 # 136.14 / 2.95 + -Vm 46.1 # 136.14 / 2.95 Anthophyllite Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 - 8 H2O + 8 H4SiO4 # llnl.dat - log_k 66.80 + log_k 66.80 -delta_H -483 kJ/mol Vm 269 Antigorite Mg48Si34O85(OH)62 + 96 H+ = 34 H4SiO4 + 48 Mg+2 + 11 H2O # llnl.dat - log_k 477.19 + log_k 477.19 -delta_H -3364 kJ/mol Vm 1745 Aragonite @@ -214,48 +219,48 @@ Aragonite log_k -8.336 delta_h -2.589 kcal -analytic -171.8607 -.077993 2903.293 71.595 - -Vm 34.04 + -Vm 34.04 Arcanite K2SO4 = SO4-2 + 2 K+ log_k -1.776; -delta_h 5 kcal -analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3 # Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06 - -Vm 65.5 + -Vm 65.5 Artinite Mg2CO3(OH)2:3H2O + 3 H+ = HCO3- + 2 Mg+2 + 5 H2O # llnl.dat - log_k 19.66 + log_k 19.66 -delta_H -130 kJ/mol Vm 97.4 Barite BaSO4 = Ba+2 + SO4-2 log_k -9.97; delta_h 6.35 kcal -analytical_expression -282.43 -8.972e-2 5822 113.08 # ref. 3 - -Vm 52.9 + -Vm 52.9 Bischofite MgCl2:6H2O = Mg+2 + 2 Cl- + 6 H2O - log_k 4.455 + log_k 4.455 -analytical_expression 7.526 -1.114e-2 115.7 # ref. 3 Vm 127.1 Bloedite Na2Mg(SO4)2:4H2O = Mg++ + 2 Na+ + 2 SO4-- + 4 H2O - log_k -2.347 - -delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite + log_k -2.347 + -delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite Vm 147 Brucite Mg(OH)2 = Mg++ + 2 OH- - log_k -10.88 + log_k -10.88 -delta_H 4.85 kcal/mol Vm 24.6 Burkeite Na6CO3(SO4)2 = CO3-2 + 2 SO4-- + 6 Na+ - log_k -0.772 + log_k -0.772 Vm 152 Calcite CaCO3 = CO3-2 + Ca+2 - log_k -8.406 + log_k -8.406 delta_h -2.297 kcal -analytic 8.481 -0.032644 -2133 # ref. 3 with data from Ellis, 1959, Plummer and Busenberg, 1982 - -Vm 36.9 + -Vm 36.9 Carnallite KMgCl3:6H2O = K+ + Mg+2 + 3Cl- + 6H2O log_k 4.35; -delta_h 1.17 @@ -263,105 +268,105 @@ Carnallite Vm 173.7 Celestite SrSO4 = Sr+2 + SO4-2 - log_k -6.630 + log_k -6.630 -analytic -7.14 6.11E-03 75 0 0 -1.79E-05 # ref. 3 - -Vm 46.4 + -Vm 46.4 Chalcedony SiO2 + 2 H2O = H4SiO4 -log_k -3.55; -delta_h 4.720 kcal - -Vm 23.1 + -Vm 23.1 Chrysotile Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 # phreeqc.dat -log_k 32.2 -delta_h -46.800 kcal -analytic 13.248 0.0 10217.1 -6.1894 - -Vm 110 + -Vm 110 Diopside CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 - 2 H2O + 2 H4SiO4 # llnl.dat - log_k 20.96 + log_k 20.96 -delta_H -134 kJ/mol Vm 67.2 Dolomite CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 - log_k -17.09 + log_k -17.09 delta_h -9.436 kcal -analytic -120.63 -0.1051 0 54.509 # 50175C, Bnzeth et al., 2018, GCA 224, 262-275. - -Vm 64.5 + -Vm 64.5 Enstatite MgSiO3 + 2 H+ = - H2O + Mg+2 + H4SiO4 # llnl.dat - log_k 11.33 + log_k 11.33 -delta_H -83 kJ/mol Vm 31.3 Epsomite MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O - log_k -1.881 + log_k -1.881 -analytical_expression 4.479 -6.99e-3 -1.265e3 # ref. 3 Vm 147 Forsterite Mg2SiO4 + 4 H+ = H4SiO4 + 2 Mg+2 # llnl.dat - log_k 27.86 + log_k 27.86 -delta_H -206 kJ/mol Vm 43.7 Gaylussite CaNa2(CO3)2:5H2O = Ca+2 + 2 CO3-2 + 2 Na+ + 5 H2O - log_k -9.421 + log_k -9.421 Glaserite NaK3(SO4)2 = Na+ + 3K+ + 2SO4-2 log_k -3.803; -delta_h 25 - -Vm 123 + -Vm 123 Glauberite Na2Ca(SO4)2 = Ca+2 + 2 Na+ + 2 SO4-2 - log_k -5.31 + log_k -5.31 -analytical_expression 218.142 0 -9285 -77.735 # ref. 3 Vm 100.4 Goergeyite K2Ca5(SO4)6H2O = 2K+ + 5Ca+2 + 6SO4-2 + H2O log_k -29.5 -analytical_expression 1056.787 0 -52300 -368.06 # ref. 3 - -Vm 295.9 + -Vm 295.9 Gypsum CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O -log_k -4.58; -delta_h -0.109 kcal -analytical_expression 82.381 0 -3804.5 -29.9952 # ref. 3 - -Vm 73.9 + -Vm 73.9 Halite NaCl = Cl- + Na+ - log_k 1.570 + log_k 1.570 -analytical_expression 159.605 8.4294e-2 -3975.6 -66.857 0 -4.9364e-5 # ref. 3 - -Vm 27.1 + -Vm 27.1 Hexahydrite MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O - log_k -1.635 + log_k -1.635 -analytical_expression -0.733 -2.80e-3 -8.57e-3 # ref. 3 Vm 132 Huntite CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3- # llnl.dat - log_k 10.30 + log_k 10.30 -analytical_expression -1.145e3 -3.249e-1 3.941e4 4.526e2 Vm 130.8 Kainite KMgClSO4:3H2O = Cl- + K+ + Mg+2 + SO4-2 + 3 H2O - log_k -0.193 + log_k -0.193 Kalicinite KHCO3 = K+ + H+ + CO3-2 - log_k -9.94 # Harvie et al., 1984 + log_k -9.94 # Harvie et al., 1984 Kieserite MgSO4:H2O = Mg+2 + SO4-2 + H2O - log_k -0.123 + log_k -0.123 -analytical_expression 47.24 -0.12077 -5.356e3 0 0 7.272e-5 # ref. 3 Vm 53.8 Labile_S Na4Ca(SO4)3:2H2O = 4Na+ + Ca+2 + 3SO4-2 + 2H2O - log_k -5.672 + log_k -5.672 Leonhardite MgSO4:4H2O = Mg+2 + SO4-2 + 4H2O - log_k -0.887 + log_k -0.887 Leonite K2Mg(SO4)2:4H2O = Mg+2 + 2 K+ + 2 SO4-2 + 4 H2O - log_k -3.979 + log_k -3.979 Magnesite MgCO3 = CO3-2 + Mg+2 - log_k -7.834 + log_k -7.834 delta_h -6.169 Vm 28.3 MgCl2_2H2O @@ -376,51 +381,51 @@ Mirabilite Vm 216 Misenite K8H6(SO4)7 = 6 H+ + 7 SO4-2 + 8 K+ - log_k -10.806 + log_k -10.806 Nahcolite NaHCO3 = CO3-2 + H+ + Na+ - log_k -10.742 + log_k -10.742 Vm 38.0 Natron Na2CO3:10H2O = CO3-2 + 2 Na+ + 10 H2O - log_k -0.825 + log_k -0.825 Nesquehonite MgCO3:3H2O = CO3-2 + Mg+2 + 3 H2O - log_k -5.167 + log_k -5.167 Pentahydrite MgSO4:5H2O = Mg+2 + SO4-2 + 5 H2O - log_k -1.285 + log_k -1.285 Pirssonite Na2Ca(CO3)2:2H2O = 2Na+ + Ca+2 + 2CO3-2 + 2 H2O - log_k -9.234 + log_k -9.234 Polyhalite K2MgCa2(SO4)4:2H2O = 2K+ + Mg+2 + 2 Ca+2 + 4SO4-2 + 2 H2O - log_k -13.744 + log_k -13.744 Vm 218 Portlandite Ca(OH)2 = Ca+2 + 2 OH- - log_k -5.190 + log_k -5.190 Quartz SiO2 + 2 H2O = H4SiO4 -log_k -3.98; -delta_h 5.990 kcal - -Vm 22.67 + -Vm 22.67 Schoenite K2Mg(SO4)2:6H2O = 2K+ + Mg+2 + 2 SO4-2 + 6H2O - log_k -4.328 + log_k -4.328 Sepiolite(d) Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat -log_k 18.66 - -Vm 162 + -Vm 162 Sepiolite Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat -log_k 15.760 -delta_h -10.700 kcal - -Vm 154 + -Vm 154 SiO2(a) SiO2 + 2 H2O = H4SiO4 -log_k -2.71; -delta_h 3.340 kcal -analytic 20.42 3.107e-3 -1492 -7.68 # ref. 3 - -Vm 25.7 + -Vm 25.7 Sylvite KCl = K+ + Cl- log_k 0.90; -delta_h 8 @@ -429,42 +434,42 @@ Sylvite Syngenite K2Ca(SO4)2:H2O = 2K+ + Ca+2 + 2SO4-2 + H2O log_k -6.43; -delta_h -32.65 # ref. 3 - -Vm 127.3 + -Vm 127.3 Talc Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 # phreeqc.dat -log_k 21.399 -delta_h -46.352 kcal - -Vm 140 + -Vm 140 Thenardite Na2SO4 = 2 Na+ + SO4-2 -analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 - -Vm 52.9 + -Vm 52.9 Trona Na3H(CO3)2:2H2O = 3 Na+ + H+ + 2CO3-2 + 2H2O - log_k -11.384 + log_k -11.384 Vm 106 Borax Na2(B4O5(OH)4):8H2O + 2 H+ = 4 B(OH)3 + 2 Na+ + 5 H2O - log_k 12.464 + log_k 12.464 Vm 223 Boric_acid,s B(OH)3 = B(OH)3 - log_k -0.030 + log_k -0.030 KB5O8:4H2O KB5O8:4H2O + 3H2O + H+ = 5B(OH)3 + K+ - log_k 4.671 + log_k 4.671 K2B4O7:4H2O K2B4O7:4H2O + H2O + 2H+ = 4B(OH)3 + 2K+ - log_k 13.906 + log_k 13.906 NaBO2:4H2O NaBO2:4H2O + H+ = B(OH)3 + Na+ + 3H2O - log_k 9.568 + log_k 9.568 NaB5O8:5H2O NaB5O8:5H2O + 2H2O + H+ = 5B(OH)3 + Na+ - log_k 5.895 + log_k 5.895 Teepleite Na2B(OH)4Cl + H+ = B(OH)3 + 2Na+ + Cl- + H2O - log_k 10.840 + log_k 10.840 CO2(g) CO2 = CO2 log_k -1.468 @@ -778,7 +783,7 @@ EXCHANGE_MASTER_SPECIES X X- EXCHANGE_SPECIES X- = X- - log_k 0.0 + log_k 0.0 Na+ + X- = NaX log_k 0.0 @@ -846,7 +851,7 @@ SURFACE_SPECIES log_k -8.93 # = -pKa2,int ############################################### -# CATIONS # +# CATIONS # ############################################### # # Cations from table 10.1 or 10.5 @@ -871,7 +876,7 @@ SURFACE_SPECIES log_k 5.46 Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ - log_k -7.2 # table 10.5 + log_k -7.2 # table 10.5 # # Derived constants table 10.5 # @@ -880,10 +885,10 @@ SURFACE_SPECIES log_k -4.6 # Manganese Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ - log_k -0.4 # table 10.5 + log_k -0.4 # table 10.5 Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ - log_k -3.5 # table 10.5 + log_k -3.5 # table 10.5 # Iron # Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ # log_k 0.7 # LFER using table 10.5 @@ -892,17 +897,17 @@ SURFACE_SPECIES # log_k -2.5 # LFER using table 10.5 # Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, subm. - Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ - log_k -0.95 + Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ + log_k -0.95 # Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M - Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ - log_k -2.98 + Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ + log_k -2.98 - Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+ - log_k -11.55 + Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+ + log_k -11.55 ############################################### -# ANIONS # +# ANIONS # ############################################### # # Anions from table 10.6 @@ -975,14 +980,14 @@ END # H2O 0.49 0.19 0.19 0.49 # ============================================================================================= # The molar volumes of solids are entered with -# -Vm vm cm3/mol +# -Vm vm cm3/mol # vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted. # Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from # Deer, Howie and Zussman, The rock-forming minerals, Longman. # -------------------- # Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich- # type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with -# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4 +# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4 # The volume (cm3/mol) is # Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb) + a3 / (T - 228) + # a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn) From 77038cb61a09de9a21e99d7432a03f169c60843f Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Mon, 12 Feb 2024 16:19:13 -0700 Subject: [PATCH 13/57] modified NH3 from Tony's Amm.dat --- phreeqc.dat | 1754 ++++++++++++++++++++++++++------------------------- 1 file changed, 878 insertions(+), 876 deletions(-) diff --git a/phreeqc.dat b/phreeqc.dat index 65c1656f..061817a3 100644 --- a/phreeqc.dat +++ b/phreeqc.dat @@ -1,1019 +1,1021 @@ +# with Falkenhage, a in ka from change in vm with T, P, I # PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on: # diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. # Details are given at the end of this file. SOLUTION_MASTER_SPECIES # -#element species alk gfw_formula element_gfw +#element species alk gfw_formula element_gfw # -H H+ -1.0 H 1.008 -H(0) H2 0 H -H(1) H+ -1.0 0 -E e- 0 0.0 0 -O H2O 0 O 16.0 -O(0) O2 0 O -O(-2) H2O 0 0 -Ca Ca+2 0 Ca 40.08 -Mg Mg+2 0 Mg 24.312 -Na Na+ 0 Na 22.9898 -K K+ 0 K 39.102 -Fe Fe+2 0 Fe 55.847 -Fe(+2) Fe+2 0 Fe -Fe(+3) Fe+3 -2.0 Fe -Mn Mn+2 0 Mn 54.938 -Mn(+2) Mn+2 0 Mn -Mn(+3) Mn+3 0 Mn -Al Al+3 0 Al 26.9815 -Ba Ba+2 0 Ba 137.34 -Sr Sr+2 0 Sr 87.62 -Si H4SiO4 0 SiO2 28.0843 -Cl Cl- 0 Cl 35.453 -C CO3-2 2.0 HCO3 12.0111 -C(+4) CO3-2 2.0 HCO3 -C(-4) CH4 0 CH4 -Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05 -S SO4-2 0 SO4 32.064 -S(6) SO4-2 0 SO4 -S(-2) HS- 1.0 S -N NO3- 0 N 14.0067 +H H+ -1.0 H 1.008 +H(0) H2 0 H +H(1) H+ -1.0 H +E e- 0 0 0 +O H2O 0 O 16.0 +O(0) O2 0 O +O(-2) H2O 0 0 +Ca Ca+2 0 Ca 40.08 +Mg Mg+2 0 Mg 24.312 +Na Na+ 0 Na 22.9898 +K K+ 0 K 39.102 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe +Fe(+3) Fe+3 -2.0 Fe +Mn Mn+2 0 Mn 54.938 +Mn(+2) Mn+2 0 Mn +Mn(+3) Mn+3 0 Mn +Al Al+3 0 Al 26.9815 +Ba Ba+2 0 Ba 137.34 +Sr Sr+2 0 Sr 87.62 +Si H4SiO4 0 SiO2 28.0843 +Cl Cl- 0 Cl 35.453 +C CO3-2 2.0 HCO3 12.0111 +C(+4) CO3-2 2.0 HCO3 +C(-4) CH4 0 CH4 +Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05 +S SO4-2 0 SO4 32.064 +S(6) SO4-2 0 SO4 +S(-2) HS- 1.0 S +N NO3- 0 N 14.0067 N(+5) NO3- 0 N N(+3) NO2- 0 N -N(0) N2 0 N +N(0) N2 0 N N(-3) NH4+ 0 N 14.0067 -#Amm AmmH+ 0 AmmH 17.031 -B H3BO3 0 B 10.81 -P PO4-3 2.0 P 30.9738 -F F- 0 F 18.9984 -Li Li+ 0 Li 6.939 -Br Br- 0 Br 79.904 -Zn Zn+2 0 Zn 65.37 -Cd Cd+2 0 Cd 112.4 -Pb Pb+2 0 Pb 207.19 -Cu Cu+2 0 Cu 63.546 -Cu(+2) Cu+2 0 Cu -Cu(+1) Cu+1 0 Cu +#Amm AmmH+ 0 AmmH 17.031 +B H3BO3 0 B 10.81 +P PO4-3 2.0 P 30.9738 +F F- 0 F 18.9984 +Li Li+ 0 Li 6.939 +Br Br- 0 Br 79.904 +Zn Zn+2 0 Zn 65.37 +Cd Cd+2 0 Cd 112.4 +Pb Pb+2 0 Pb 207.19 +Cu Cu+2 0 Cu 63.546 +Cu(+2) Cu+2 0 Cu +Cu(+1) Cu+1 0 Cu # redox-uncoupled gases -Hdg Hdg 0 Hdg 2.016 # H2 gas -Oxg Oxg 0 Oxg 32 # O2 gas -Mtg Mtg 0 Mtg 16.032 # CH4 gas +Hdg Hdg 0 Hdg 2.016 # H2 gas +Oxg Oxg 0 Oxg 32 # O2 gas +Mtg Mtg 0 Mtg 16.032 # CH4 gas Sg H2Sg 0.0 H2Sg 32.064 # H2S gas -Ntg Ntg 0 Ntg 28.0134 # N2 gas +Ntg Ntg 0 Ntg 28.0134 # N2 gas SOLUTION_SPECIES H+ = H+ - -gamma 9.0 0 - -dw 9.31e-9 1000 0.46 1e-10 # The dw parameters are defined in ref. 3. -# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc -# Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75))) + -gamma 9.0 0 -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 # for viscosity parameters see ref. 4 + -dw 9.31e-9 742 15.0 1 2.353 24.01 # The dw parameters are defined in ref. 3. +# Dw(25 C) dw_T a a2 visc a3 +# Dw(TK) = 9.31e-9 * exp(742 / TK - 742 / 298.15) * viscos_0_25 / viscos_0_tc * (viscos_0_tc / viscos)^2.353 + +# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024 +# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0) / 5.2)^a2 * mu^0.5 (a3 = 5.2 = default, can be changed) in Falkenhagen's eqn. +# a3 = -10 ? ka = DH_B * a * mu^a2 in Falkenhagen's eqn. (Define a3 = -10), in CO3-2 and HCO3-, SO4-2 + cplxs +# -5 < a3 < 5 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) e- = e- H2O = H2O + -dw 2.299e-9 -254 # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence -Ca+2 = Ca+2 - -gamma 5.0 0.1650 - -dw 0.793e-9 97 3.4 24.6 - -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2 - -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.30 # ref. 4, CaCl2 < 6 M -Mg+2 = Mg+2 - -gamma 5.5 0.20 - -dw 0.705e-9 111 2.4 13.7 - -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 - -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 +Li+ = Li+ + -gamma 6.0 0 # The apparent volume parameters for Vm are defined in ref. 1 & 2 + -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138 + -viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl + -dw 1.03e-9 -23 4.063 5.488 3.0 Na+ = Na+ - -gamma 4.0 0.075 - -gamma 4.08 0.082 # halite solubility - -dw 1.33e-9 122 1.52 3.70 - -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 + -gamma 4.0 0.075 + -gamma 4.08 0.082 # halite solubility + -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # for calculating densities (rho) when I > 3... # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 -viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062 + -dw 1.33e-9 -121 4.383 -2.798 0.6215 K+ = K+ - -gamma 3.5 0.015 - -dw 1.96e-9 395 2.5 21 - -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 + -gamma 3.5 0.015 + -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 -viscosity 0.116 -0.191 1.52e-2 1.40e-2 2.59e-2 0.9028 -Fe+2 = Fe+2 - -gamma 6.0 0 - -dw 0.719e-9 - -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 -Mn+2 = Mn+2 - -gamma 6.0 0 - -dw 0.688e-9 - -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 -Al+3 = Al+3 - -gamma 9.0 0 - -dw 0.559e-9 - -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353. + -dw 1.96e-9 252 3.054 1.729 0.4706 +Mg+2 = Mg+2 + -gamma 5.5 0.20 + -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 + -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 + -dw 0.705e-9 35 11.92 -2.922 0.9631 +Ca+2 = Ca+2 + -gamma 5.0 0.1650 + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 + -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.30 # ref. 4, CaCl2 < 6 M + -dw 0.792e-9 -198 11.80 -2.745 0.9735 +Sr+2 = Sr+2 + -gamma 5.260 0.121 + -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 + -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 + -dw 0.794e-9 66 25 -2.336 3.0 Ba+2 = Ba+2 -gamma 5.0 0 - -gamma 4.0 0.153 # Barite solubility - -dw 0.848e-9 100 - -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 + -gamma 4.0 0.153 # Barite solubility + -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768 -Sr+2 = Sr+2 - -gamma 5.260 0.121 - -dw 0.794e-9 161 - -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 - -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 + -dw 0.848e-9 -47 22.67 -2.543 3.0 +Fe+2 = Fe+2 + -gamma 6.0 0 + -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 + -dw 0.719e-9 +Mn+2 = Mn+2 + -gamma 6.0 0 + -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 + -dw 0.688e-9 +Al+3 = Al+3 + -gamma 9.0 0 + -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353. + -dw 0.559e-9 H4SiO4 = H4SiO4 - -dw 1.10e-9 - -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 + -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 + -dw 1.10e-9 Cl- = Cl- - -gamma 3.5 0.015 - -gamma 3.63 0.017 # cf. pitzer.dat - -dw 2.03e-9 194 1.6 6.9 - -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 + -gamma 3.5 0.015 + -gamma 3.63 0.017 # cf. pitzer.dat + -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 -viscosity 0 0 0 0 0 0 1 # the reference solute + -dw 2.033e-9 164 3.214 0.6814 0.7554 CO3-2 = CO3-2 - -gamma 5.4 0 - -dw 0.955e-9 28.9 14.3 98.1 - -Vm 8.69 -10.2 -20.31 -0.131 4.65 0 3.75 0 -4.04e-2 0.678 - -viscosity 0 0.301 4.12e-2 1.44e-3 1.41e-2 1.364 -2.00 + -gamma 5.4 0 + -Vm 5.65 -0.413 4.32e-2 -5.68 5.56 0 -0.97 150 -7.3e-3 0.866 + -viscosity -0.307 0.461 6.91e-3 2.6e-4 -2.02e-2 1.666 -2.215 + -dw 0.955e-9 -21 4.372 0.4288 0.7542 -10 SO4-2 = SO4-2 - -gamma 5.0 -0.04 - -dw 1.07e-9 187 2.64 22.6 - -Vm 9.379 3.26 0 -7.13 4.30 0 0 0 -3.73e-2 0 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC - -viscosity -1.83 1.907 4.8e-4 1.7e-3 -1.60e-2 4.40 -0.143 + -gamma 5.0 -0.04 + -Vm -7.77 43.17 141.1 -42.45 3.794 1.40e-2 0 100.9 -5.713e-2 1.011e-4 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC + -viscosity -0.7887 0.813 1.86e-3 1.27e-3 -1.38e-2 4.668 -9.86e-2 + -dw 1.07e-9 -3 35 0.3063 1e-9 -10 NO3- = NO3- - -gamma 3.0 0 - -dw 1.9e-9 184 1.85 3.85 - -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 + -gamma 3.0 0 + -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 -viscosity 8.37e-2 -0.458 1.54e-2 0.340 1.79e-2 5.02e-2 0.7381 + -dw 1.90e-9 150 1.281 0.3876 1e-9 -10 #AmmH+ = AmmH+ -# -gamma 2.5 0 -# -dw 1.98e-9 312 0.95 4.53 +# -gamma 2.5 0 # -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 # -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 +# -dw 1.98e-9 -81 6.274 -4.118 -0.270 H3BO3 = H3BO3 + -Vm 7.0643 8.8547 3.5844 -3.1451 -0.20 # supcrt -dw 1.1e-9 - -Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt PO4-3 = PO4-3 - -gamma 4.0 0 - -dw 0.612e-9 - -Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 + -gamma 4.0 0 + -Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 + -dw 0.612e-9 F- = F- - -gamma 3.5 0 - -dw 1.46e-9 10 - -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 -Li+ = Li+ - -gamma 6.0 0 - -dw 1.03e-9 80 - -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138 - -viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 + -gamma 3.5 0 + -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 + -viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586 + -dw 1.46e-9 11 4.659 -0.176 1e-9 Br- = Br- - -gamma 3.0 0 - -dw 2.01e-9 258 - -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 + -gamma 3.0 0 + -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 -viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.820 + -dw 2.01e-9 121 5.939 -2.588 1e-9 Zn+2 = Zn+2 - -gamma 5.0 0 - -dw 0.715e-9 - -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 + -gamma 5.0 0 + -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 + -dw 0.715e-9 Cd+2 = Cd+2 - -dw 0.717e-9 - -Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1 + -Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1 + -dw 0.717e-9 Pb+2 = Pb+2 - -dw 0.945e-9 - -Vm -.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt + -Vm -0.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt + -dw 0.945e-9 Cu+2 = Cu+2 - -gamma 6.0 0 - -dw 0.733e-9 - -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 + -gamma 6.0 0 + -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 + -dw 0.733e-9 # redox-uncoupled gases Hdg = Hdg # H2 - -dw 5.13e-9 - -Vm 6.52 0.78 0.12 # supcrt + -Vm 6.52 0.78 0.12 # supcrt + -dw 5.13e-9 Oxg = Oxg # O2 - -dw 2.35e-9 - -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -dw 2.35e-9 Mtg = Mtg # CH4 - -dw 1.85e-9 - -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 + -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 1.85e-9 Ntg = Ntg # N2 - -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 -Vm 7 # Pray et al., 1952, IEC 44. 1146 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 H2Sg = H2Sg # H2S - -dw 2.1e-9 - -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 2.1e-9 # aqueous species H2O = OH- + H+ -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 - -gamma 3.5 0 - -dw 5.27e-9 548 0.52 1e-10 - -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 + -gamma 3.5 0 + -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 -viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH + -dw 5.27e-9 470 1.837 0.4096 0.3330 2 H2O = O2 + 4 H+ + 4 e- - -log_k -86.08 + -log_k -86.08 -delta_h 134.79 kcal - -dw 2.35e-9 - -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -dw 2.35e-9 2 H+ + 2 e- = H2 - -log_k -3.15 + -log_k -3.15 -delta_h -1.759 kcal - -dw 5.13e-9 - -Vm 6.52 0.78 0.12 # supcrt + -Vm 6.52 0.78 0.12 # supcrt + -dw 5.13e-9 H+ + Cl- = HCl -log_k -0.5 -analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50C -gamma 0 0.4256 -viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223 CO3-2 + H+ = HCO3- - -log_k 10.329 - -delta_h -3.561 kcal + -log_k 10.329; -delta_h -3.561 kcal -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 - -gamma 5.4 0 - -dw 1.18e-9 -182 0.351 -4.94 - -Vm 9.03 -7.03e-2 -13.38 0 2.05 0 0 128 0 0.8242 - -viscosity 0 0.117 -2.91e-2 0 0 0 0.896 + -gamma 5.4 0 + -Vm 6.64 4.47 7.27 -4.78 1.51 0 -2.91 202 3.33e-2 0.895 + -viscosity -1 1.059 -1.32e-2 8.98e-2 3.10e-2 -0.974 0.986 + -dw 1.18e-9 -133 3.421 0.2629 1e-9 -10 + # -dw 1.18e-9 -216 3.397 -9.20e-2 -0.5492 -10 CO3-2 + 2 H+ = CO2 + H2O - -log_k 16.681 - -delta_h -5.738 kcal - -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 - -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 - -Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171 - -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 + -log_k 16.681 + -delta_h -5.738 kcal + -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 + -Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171 + -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 2CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T - -log_k -1.8 + -log_k -1.8 -analytical_expression 8.68 -0.0103 -2190 - -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 - -Vm 14.58 1.84 4.14 -2.46 -3.20 + -Vm 14.58 1.84 4.14 -2.46 -3.20 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O - -log_k 41.071 + -log_k 41.071 -delta_h -61.039 kcal - -dw 1.85e-9 - -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 + -Vm .01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 1.85e-9 SO4-2 + H+ = HSO4- - -log_k 1.988 - -delta_h 3.85 kcal - -analytic -56.889 0.006473 2307.9 19.8858 - -dw 1.33e-9 - -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 + -log_k 1.988; -delta_h 3.85 kcal + -analytic -56.889 0.006473 2307.9 19.8858 + -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 + -dw 1.2e-9 1027 25 1.681 1e-9 -10 # a (=25) * mu^1.681 HS- = S-2 + H+ - -log_k -12.918 - -delta_h 12.1 kcal - -gamma 5.0 0 - -dw 0.731e-9 + -log_k -12.918 + -delta_h 12.1 kcal + -gamma 5.0 0 + -dw 0.731e-9 SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O - -log_k 33.65 + -log_k 33.65 -delta_h -60.140 kcal - -gamma 3.5 0 - -dw 1.73e-9 - -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt + -gamma 3.5 0 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt + -dw 1.73e-9 HS- + H+ = H2S - -log_k 6.994 - -delta_h -5.30 kcal + -log_k 6.994; -delta_h -5.30 kcal -analytical -11.17 0.02386 3279.0 - -dw 2.1e-9 - -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 2.1e-9 2H2S = (H2S)2 # activity correction for H2S solubility at high P, T -analytical_expression 10.227 -0.01384 -2200 - -dw 2.1e-9 - -Vm 36.41 -71.95 0 0 2.58 + -Vm 36.41 -71.95 0 0 2.58 + -dw 2.1e-9 H2Sg = HSg- + H+ - -log_k -6.994 - -delta_h 5.30 kcal + -log_k -6.994; -delta_h 5.30 kcal -analytical_expression 11.17 -0.02386 -3279.0 - -gamma 3.5 0 - -dw 1.73e-9 - -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt + -gamma 3.5 0 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt + -dw 1.73e-9 2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T -analytical_expression 10.227 -0.01384 -2200 - -dw 2.1e-9 - -Vm 36.41 -71.95 0 0 2.58 + -Vm 36.41 -71.95 0 0 2.58 + -dw 2.1e-9 NO3- + 2 H+ + 2 e- = NO2- + H2O - -log_k 28.570 + -log_k 28.570 -delta_h -43.760 kcal - -gamma 3.0 0 - -dw 1.91e-9 - -Vm 5.5864 5.8590 3.4472 -3.0212 1.1847 # supcrt + -gamma 3.0 0 + -Vm 5.5864 5.8590 3.4472 -3.0212 1.1847 # supcrt + -dw 1.91e-9 2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O - -log_k 207.08 - -delta_h -312.130 kcal - -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 - -Vm 7 # Pray et al., 1952, IEC 44. 1146 + -log_k 207.08 + -delta_h -312.130 kcal + -Vm 7 # Pray et al., 1952, IEC 44. 1146 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 #AmmH+ = Amm + H+ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O -log_k 119.077 -delta_h -187.055 kcal - -gamma 2.5 0 - -dw 1.98e-9 312 0.95 4.53 + -gamma 2.5 0 -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 - + -dw 1.98e-9 -81 6.274 -4.118 -0.270 NH4+ = NH3 + H+ - -log_k -9.252 - -delta_h 12.48 kcal + -log_k -9.252 + -delta_h 12.48 kcal -analytic 0.6322 -0.001225 -2835.76 - -dw 2.28e-9 - -Vm 6.69 2.8 3.58 -2.88 1.43 + -Vm 6.69 2.8 3.58 -2.88 1.43 -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 + -dw 2.28e-9 #NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O -# -log_k 119.077 -# -delta_h -187.055 kcal -# -gamma 2.5 0 -# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 +# -log_k 119.077 +# -delta_h -187.055 kcal +# -gamma 2.5 0 +# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 #AmmH+ + SO4-2 = AmmHSO4- NH4+ + SO4-2 = NH4SO4- - -log_k 1.11; -delta_h 13.2 kcal - -gamma 5 -0.163 - -Vm 13.56 0 -31.15 0 0 0 11.20 0 -0.1287 1 - -dw 1.1e-9 400 1.85 200 - -viscosity 0.262 0 0 9.49e-2 3.81e-2 0.438 0.507 + -gamma 6.0 -0.27 + -log_k 1.27; -delta_h 4.9 kcal + -Vm 10.45 0 -12.26 0 2.578 0 12.67 0 -2.60e-2 0.3516 + -viscosity 0.139 0 0 7.95e-3 2.73e-2 1.38 0.127 + -dw 1.35e-9 500 25 3 1e-9 -10 H3BO3 = H2BO3- + H+ - -log_k -9.24 - -delta_h 3.224 kcal + -log_k -9.24 + -delta_h 3.224 kcal H3BO3 + F- = BF(OH)3- - -log_k -0.4 - -delta_h 1.850 kcal + -log_k -0.4 + -delta_h 1.850 kcal H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O - -log_k 7.63 - -delta_h 1.618 kcal + -log_k 7.63 + -delta_h 1.618 kcal H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O - -log_k 13.67 - -delta_h -1.614 kcal + -log_k 13.67 + -delta_h -1.614 kcal H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O - -log_k 20.28 - -delta_h -1.846 kcal + -log_k 20.28 + -delta_h -1.846 kcal PO4-3 + H+ = HPO4-2 - -log_k 12.346 - -delta_h -3.530 kcal - -gamma 5.0 0 + -log_k 12.346 + -delta_h -3.530 kcal + -gamma 5.0 0 -dw 0.69e-9 - -Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1 + -Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1 PO4-3 + 2 H+ = H2PO4- - -log_k 19.553 - -delta_h -4.520 kcal - -gamma 5.4 0 - -dw 0.846e-9 - -Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1 + -log_k 19.553 + -delta_h -4.520 kcal + -gamma 5.4 0 + -Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1 + -dw 0.846e-9 PO4-3 + 3H+ = H3PO4 - log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3 - delta_h -10.1 kJ - -Vm 7.47 12.4 6.29 -3.29 0 + log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3 + delta_h -10.1 kJ + -Vm 7.47 12.4 6.29 -3.29 0 H+ + F- = HF - -log_k 3.18 - -delta_h 3.18 kcal - -analytic -2.033 0.012645 429.01 - -Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt + -log_k 3.18 + -delta_h 3.18 kcal + -analytic -2.033 0.012645 429.01 + -Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt H+ + 2 F- = HF2- - -log_k 3.76 - -delta_h 4.550 kcal - -Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt + -log_k 3.76 + -delta_h 4.550 kcal + -Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt Ca+2 + H2O = CaOH+ + H+ - -log_k -12.78 + -log_k -12.78 Ca+2 + CO3-2 = CaCO3 - -log_k 3.224 - -delta_h 3.545 kcal - -analytic -1228.732 -0.299440 35512.75 485.818 - -dw 4.46e-10 # complexes: calc'd with the Pikal formula - -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt + -log_k 3.224; -delta_h 3.545 kcal + -analytic -1228.732 -0.299440 35512.75 485.818 + -dw 4.46e-10 # complexes: calc'd with the Pikal formula + -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt Ca+2 + CO3-2 + H+ = CaHCO3+ - -log_k 11.435 - -delta_h -0.871 kcal - -analytic 1317.0071 0.34546894 -39916.84 -517.70761 563713.9 - -gamma 6.0 0 - -dw 5.06e-10 - -Vm 3.1911 .0104 5.7459 -2.7794 .3084 5.4 # supcrt + -log_k 11.435; -delta_h -0.871 kcal + -analytic 1317.0071 0.34546894 -39916.84 -517.70761 563713.9 + -gamma 6.0 0 + -Vm 3.1911 .0104 5.7459 -2.7794 .3084 5.4 # supcrt + -dw 5.06e-10 Ca+2 + SO4-2 = CaSO4 - -log_k 2.25 - -delta_h 1.325 kcal + -log_k 2.25 + -delta_h 1.325 kcal -dw 4.71e-10 - -Vm 2.7910 -.9666 6.1300 -2.7390 -.0010 # supcrt + -Vm 2.7910 -.9666 6.1300 -2.7390 -.0010 # supcrt Ca+2 + HSO4- = CaHSO4+ - -log_k 1.08 + -log_k 1.08 Ca+2 + PO4-3 = CaPO4- - -log_k 6.459 - -delta_h 3.10 kcal - -gamma 5.4 0.0 + -log_k 6.459 + -delta_h 3.10 kcal + -gamma 5.4 0.0 Ca+2 + HPO4-2 = CaHPO4 - -log_k 2.739 + -log_k 2.739 -delta_h 3.3 kcal Ca+2 + H2PO4- = CaH2PO4+ - -log_k 1.408 + -log_k 1.408 -delta_h 3.4 kcal - -gamma 5.4 0.0 + -gamma 5.4 0.0 # Ca+2 + F- = CaF+ # -log_k 0.94 # -delta_h 4.120 kcal - # -gamma 5.5 0.0 - # -Vm .9846 -5.3773 7.8635 -2.5567 .6911 5.5 # supcrt + # -gamma 5.5 0.0 + # -Vm .9846 -5.3773 7.8635 -2.5567 .6911 5.5 # supcrt Mg+2 + H2O = MgOH+ + H+ - -log_k -11.44 + -log_k -11.44 -delta_h 15.952 kcal - -gamma 6.5 0 + -gamma 6.5 0 Mg+2 + CO3-2 = MgCO3 - -log_k 2.98 - -delta_h 2.713 kcal - -analytic 0.9910 0.00667 - -dw 4.21e-10 - -Vm -.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt + -log_k 2.98 + -delta_h 2.713 kcal + -analytic 0.9910 0.00667 + -Vm -0.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt + -dw 4.21e-10 Mg+2 + H+ + CO3-2 = MgHCO3+ - -log_k 11.399 + -log_k 11.399 -delta_h -2.771 kcal - -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 - -gamma 4.0 0 - -dw 4.78e-10 - -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt + -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 + -gamma 4.0 0 + -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt + -dw 4.78e-10 Mg+2 + SO4-2 = MgSO4 - -log_k 2.42; -delta_h 19.0 kJ - -analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC - -gamma 0 0.20 - -Vm 13.18 -25.67 -21.23 0 0.800 0 0 0 0 0 - -dw 4.45e-10 - -viscosity -0.590 0.768 -3.8e-4 0.283 1.1e-3 1.09 0 + -gamma 0 0.20 + -log_k 2.42; -delta_h 19.0 kJ + -analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -Vm 14.19 -24.43 -30.57 0 1.194 0 0 0 0 0 + -viscosity -0.5787 0.8305 0 0.2147 -1.06e-4 1.202 0 + -dw 4.45e-10 SO4-2 + MgSO4 = Mg(SO4)2-2 - -log_k 0.52; -delta_h -13.6 kJ - -analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC - -gamma 7 0.047 - -Vm 12.725 -28.73 0.219 0 -0.264 0 23.44 0 0.213 5.1e-2 - -Dw 1e-9 -2926 6.10e-2 -5.41 - -viscosity -0.162 9.6e-4 -4.65e-2 0.179 1.56e-2 1.66 0 + -gamma 7 0.047 + -log_k 0.52; -delta_h -13.6 kJ + -analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -Vm 27.34 -30 -26.79 0 1.75e-2 0 0.4148 -0.6003 0 0 + -viscosity -6.34e-2 5e-4 -5.09e-2 0.1974 1.65e-2 1.568 0 + -dw 0.69e-9 -661 35 -0.7452 0.4817 -10 Mg+2 + PO4-3 = MgPO4- - -log_k 6.589 - -delta_h 3.10 kcal - -gamma 5.4 0 + -log_k 6.589 + -delta_h 3.10 kcal + -gamma 5.4 0 Mg+2 + HPO4-2 = MgHPO4 - -log_k 2.87 + -log_k 2.87 -delta_h 3.3 kcal Mg+2 + H2PO4- = MgH2PO4+ - -log_k 1.513 + -log_k 1.513 -delta_h 3.4 kcal - -gamma 5.4 0 + -gamma 5.4 0 Mg+2 + F- = MgF+ - -log_k 1.82 - -delta_h 3.20 kcal - -gamma 4.5 0 - -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt + -log_k 1.82 + -delta_h 3.20 kcal + -gamma 4.5 0 + -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt Na+ + OH- = NaOH - -log_k -10 # remove this complex + -log_k -10 # remove this complex # Na+ + CO3-2 = NaCO3- # the CO3-2 cmplx is not necessary for the SC # -log_k 1.27 # -delta_h 8.91 kcal - # -dw 1.2e-9 -400 1e-10 1e-10 - # -Vm 3.812 0.196 20.0 -9.60 3.02 1e-5 2.65 0 2.54e-2 1 + # -dw 1.2e-9 -400 1e-10 1e-10 + # -Vm 3.812 0.196 20.0 -9.60 3.02 1e-5 2.65 0 2.54e-2 1 # -viscosity 0.104 -1.65 0.169 8.66e-2 2.60e-2 1.76 -0.90 Na+ + HCO3- = NaHCO3 - -log_k -0.18; -delta_h 27 kJ - -analytical_expression 0.1 -6.111e-3 -1600 2.794 # optimized with data in Appelo, 2015, Appl. Geochem. 55, 6271. - -gamma 0 0.23 - -dw 6.73e-10 -400 1e-10 1e-10 - -Vm 9 -6 - -viscosity 0 0 0 0.1 3e-2 + -log_k -0.18; -delta_h 23 kJ + # -analytical_expression 0.1 -6.111e-3 -1600 2.794 # optimized with data in Appelo, 2015, Appl. Geochem. 55, 6271. + -gamma 0 0.23 + -Vm 11.58 0 0 0 1.894 + -viscosity 1 -1.035 -4.78e-2 0.274 -6.27e-2 -4.17e-2 1.0 + -dw 6.73e-10 -400 1e-10 1e-10 Na+ + SO4-2 = NaSO4- - -log_k 0.6; -delta_h -14.4 kJ - -analytical_expression -7.99 1.637e-2 0 0 3.29e5 # mirabilite/thenardite solubilities, 0 - 200 oC - -gamma 0 0 - -Vm 9.993 -8.75 0 -2.95 2.59 0 8.40 0 -1.82e-2 0.672 - -dw 1.183e-9 438 1e-10 1e-10 - -viscosity 7.94e-2 6.96e-2 1.51e-2 7.62e-2 2.84e-2 1.74 0.120 + -gamma 5.5 0 + -log_k 0.6; -delta_h -14.4 kJ + -analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC + -Vm 1e-5 20.45 0 -3.75 2.433 0 6.106 0 -1.05e-2 0.6604 + -viscosity -1.045 1.215 2.32e-4 4.82e-2 2.67e-2 1.634 0 + -dw 0.85e-9 -100 35 2.643 0.4323 -10 Na+ + HPO4-2 = NaHPO4- - -log_k 0.29 - -gamma 5.4 0 - -Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1 + -log_k 0.29 + -gamma 5.4 0 + -Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1 Na+ + F- = NaF - -log_k -0.24 - -Vm 2.7483 -1.0708 6.1709 -2.7347 -.030 # supcrt + -log_k -0.24 + -Vm 2.7483 -1.0708 6.1709 -2.7347 -.030 # supcrt K+ + SO4-2 = KSO4- - -log_k 0.6; -delta_h -10.4 kJ - -analytical_expression -4.022 8.217e-3 0 0 1.90e5 # arcanite solubility, 0 - 200 oC - -gamma 0 8.3e-3 - -Vm 8.942 -5.05 -15.03 0 3.61 0 25.14 0 -5.06e-2 0.166 - -dw 5.11e-10 1694 -0.587 -4.43 - -viscosity -2.71 3.09 6e-4 -0.629 9.38e-2 0.778 0.975 + -gamma 5.4 0.19 + -log_k 0.6; -delta_h -10.4 kJ + -analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC + -Vm 1e-5 -30 -113.5 21.88 1.5 0 114.0 0 -0.1241 2.281e-2 + -viscosity -0.4572 0.7833 7e-4 -1.014 4.60e-3 0.5757 -0.224 + -dw 0.52e-9 300 35 1.110 0.8 -10 K+ + HPO4-2 = KHPO4- - -log_k 0.29 - -gamma 5.4 0 - -Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1 + -log_k 0.29 + -gamma 5.4 0 + -Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1 Fe+2 + H2O = FeOH+ + H+ - -log_k -9.5 - -delta_h 13.20 kcal - -gamma 5.0 0 -Fe+2 + 3H2O = Fe(OH)3- + 3H+ + -log_k -9.5 + -delta_h 13.20 kcal + -gamma 5.0 0 +Fe+2 + 3H2O = Fe(OH)3- + 3H+ -log_k -31.0 -delta_h 30.3 kcal -gamma 5.0 0 Fe+2 + Cl- = FeCl+ - -log_k 0.14 + -log_k 0.14 Fe+2 + CO3-2 = FeCO3 - -log_k 4.38 + -log_k 4.38 Fe+2 + HCO3- = FeHCO3+ - -log_k 2.0 + -log_k 2.0 Fe+2 + SO4-2 = FeSO4 - -log_k 2.25 - -delta_h 3.230 kcal - -Vm -13 0 123 + -log_k 2.25 + -delta_h 3.230 kcal + -Vm -13 0 123 Fe+2 + HSO4- = FeHSO4+ - -log_k 1.08 + -log_k 1.08 Fe+2 + 2HS- = Fe(HS)2 - -log_k 8.95 + -log_k 8.95 Fe+2 + 3HS- = Fe(HS)3- - -log_k 10.987 + -log_k 10.987 Fe+2 + HPO4-2 = FeHPO4 - -log_k 3.6 + -log_k 3.6 Fe+2 + H2PO4- = FeH2PO4+ - -log_k 2.7 - -gamma 5.4 0 + -log_k 2.7 + -gamma 5.4 0 Fe+2 + F- = FeF+ - -log_k 1.0 + -log_k 1.0 Fe+2 = Fe+3 + e- - -log_k -13.02 - -delta_h 9.680 kcal - -gamma 9.0 0 + -log_k -13.02 + -delta_h 9.680 kcal + -gamma 9.0 0 Fe+3 + H2O = FeOH+2 + H+ - -log_k -2.19 - -delta_h 10.4 kcal - -gamma 5.0 0 + -log_k -2.19 + -delta_h 10.4 kcal + -gamma 5.0 0 Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ - -log_k -5.67 - -delta_h 17.1 kcal - -gamma 5.4 0 + -log_k -5.67 + -delta_h 17.1 kcal + -gamma 5.4 0 Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ - -log_k -12.56 - -delta_h 24.8 kcal + -log_k -12.56 + -delta_h 24.8 kcal Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ - -log_k -21.6 - -delta_h 31.9 kcal - -gamma 5.4 0 -Fe+2 + 2H2O = Fe(OH)2 + 2H+ + -log_k -21.6 + -delta_h 31.9 kcal + -gamma 5.4 0 +Fe+2 + 2H2O = Fe(OH)2 + 2H+ -log_k -20.57 - -delta_h 28.565 kcal + -delta_h 28.565 kcal 2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+ - -log_k -2.95 - -delta_h 13.5 kcal + -log_k -2.95 + -delta_h 13.5 kcal 3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+ - -log_k -6.3 - -delta_h 14.3 kcal + -log_k -6.3 + -delta_h 14.3 kcal Fe+3 + Cl- = FeCl+2 - -log_k 1.48 - -delta_h 5.6 kcal - -gamma 5.0 0 + -log_k 1.48 + -delta_h 5.6 kcal + -gamma 5.0 0 Fe+3 + 2 Cl- = FeCl2+ - -log_k 2.13 - -gamma 5.0 0 + -log_k 2.13 + -gamma 5.0 0 Fe+3 + 3 Cl- = FeCl3 - -log_k 1.13 + -log_k 1.13 Fe+3 + SO4-2 = FeSO4+ - -log_k 4.04 - -delta_h 3.91 kcal - -gamma 5.0 0 + -log_k 4.04 + -delta_h 3.91 kcal + -gamma 5.0 0 Fe+3 + HSO4- = FeHSO4+2 - -log_k 2.48 + -log_k 2.48 Fe+3 + 2 SO4-2 = Fe(SO4)2- - -log_k 5.38 - -delta_h 4.60 kcal + -log_k 5.38 + -delta_h 4.60 kcal Fe+3 + HPO4-2 = FeHPO4+ - -log_k 5.43 - -delta_h 5.76 kcal - -gamma 5.0 0 + -log_k 5.43 + -delta_h 5.76 kcal + -gamma 5.0 0 Fe+3 + H2PO4- = FeH2PO4+2 - -log_k 5.43 - -gamma 5.4 0 + -log_k 5.43 + -gamma 5.4 0 Fe+3 + F- = FeF+2 - -log_k 6.2 - -delta_h 2.7 kcal - -gamma 5.0 0 + -log_k 6.2 + -delta_h 2.7 kcal + -gamma 5.0 0 Fe+3 + 2 F- = FeF2+ - -log_k 10.8 - -delta_h 4.8 kcal - -gamma 5.0 0 + -log_k 10.8 + -delta_h 4.8 kcal + -gamma 5.0 0 Fe+3 + 3 F- = FeF3 - -log_k 14.0 - -delta_h 5.4 kcal + -log_k 14.0 + -delta_h 5.4 kcal Mn+2 + H2O = MnOH+ + H+ - -log_k -10.59 - -delta_h 14.40 kcal - -gamma 5.0 0 -Mn+2 + 3H2O = Mn(OH)3- + 3H+ + -log_k -10.59 + -delta_h 14.40 kcal + -gamma 5.0 0 +Mn+2 + 3H2O = Mn(OH)3- + 3H+ -log_k -34.8 - -gamma 5.0 0 + -gamma 5.0 0 Mn+2 + Cl- = MnCl+ - -log_k 0.61 - -gamma 5.0 0 - -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 + -log_k 0.61 + -gamma 5.0 0 + -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 Mn+2 + 2 Cl- = MnCl2 - -log_k 0.25 - -Vm 1e-5 0 144 + -log_k 0.25 + -Vm 1e-5 0 144 Mn+2 + 3 Cl- = MnCl3- - -log_k -0.31 - -gamma 5.0 0 - -Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1 + -log_k -0.31 + -gamma 5.0 0 + -Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1 Mn+2 + CO3-2 = MnCO3 - -log_k 4.9 + -log_k 4.9 Mn+2 + HCO3- = MnHCO3+ - -log_k 1.95 - -gamma 5.0 0 + -log_k 1.95 + -gamma 5.0 0 Mn+2 + SO4-2 = MnSO4 - -log_k 2.25 - -delta_h 3.370 kcal - -Vm -1.31 -1.83 62.3 -2.7 + -log_k 2.25 + -delta_h 3.370 kcal + -Vm -1.31 -1.83 62.3 -2.7 Mn+2 + 2 NO3- = Mn(NO3)2 - -log_k 0.6 - -delta_h -0.396 kcal - -Vm 6.16 0 29.4 0 0.9 + -log_k 0.6 + -delta_h -0.396 kcal + -Vm 6.16 0 29.4 0 0.9 Mn+2 + F- = MnF+ - -log_k 0.84 - -gamma 5.0 0 + -log_k 0.84 + -gamma 5.0 0 Mn+2 = Mn+3 + e- - -log_k -25.51 - -delta_h 25.80 kcal - -gamma 9.0 0 + -log_k -25.51 + -delta_h 25.80 kcal + -gamma 9.0 0 Al+3 + H2O = AlOH+2 + H+ - -log_k -5.0 - -delta_h 11.49 kcal - -analytic -38.253 0.0 -656.27 14.327 - -gamma 5.4 0 - -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # Barta and Hepler, 1986, Can. J. Chem. 64, 353. + -log_k -5.0 + -delta_h 11.49 kcal + -analytic -38.253 0.0 -656.27 14.327 + -gamma 5.4 0 + -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # Barta and Hepler, 1986, Can. J. Chem. 64, 353. Al+3 + 2 H2O = Al(OH)2+ + 2 H+ - -log_k -10.1 - -delta_h 26.90 kcal - -gamma 5.4 0 - -analytic 88.50 0.0 -9391.6 -27.121 + -log_k -10.1 + -delta_h 26.90 kcal + -gamma 5.4 0 + -analytic 88.50 0.0 -9391.6 -27.121 Al+3 + 3 H2O = Al(OH)3 + 3 H+ - -log_k -16.9 - -delta_h 39.89 kcal - -analytic 226.374 0.0 -18247.8 -73.597 + -log_k -16.9 + -delta_h 39.89 kcal + -analytic 226.374 0.0 -18247.8 -73.597 Al+3 + 4 H2O = Al(OH)4- + 4 H+ - -log_k -22.7 - -delta_h 42.30 kcal - -analytic 51.578 0.0 -11168.9 -14.865 - -gamma 4.5 0 + -log_k -22.7 + -delta_h 42.30 kcal + -analytic 51.578 0.0 -11168.9 -14.865 + -gamma 4.5 0 -dw 1.04e-9 # Mackin & Aller, 1983, GCA 47, 959 Al+3 + SO4-2 = AlSO4+ - -log_k 3.5 + -log_k 3.5 -delta_h 2.29 kcal - -gamma 4.5 0 + -gamma 4.5 0 Al+3 + 2SO4-2 = Al(SO4)2- - -log_k 5.0 + -log_k 5.0 -delta_h 3.11 kcal - -gamma 4.5 0 + -gamma 4.5 0 Al+3 + HSO4- = AlHSO4+2 - -log_k 0.46 + -log_k 0.46 Al+3 + F- = AlF+2 - -log_k 7.0 - -delta_h 1.060 kcal - -gamma 5.4 0 + -log_k 7.0 + -delta_h 1.060 kcal + -gamma 5.4 0 Al+3 + 2 F- = AlF2+ - -log_k 12.7 - -delta_h 1.980 kcal - -gamma 5.4 0 + -log_k 12.7 + -delta_h 1.980 kcal + -gamma 5.4 0 Al+3 + 3 F- = AlF3 - -log_k 16.8 - -delta_h 2.160 kcal + -log_k 16.8 + -delta_h 2.160 kcal Al+3 + 4 F- = AlF4- - -log_k 19.4 - -delta_h 2.20 kcal - -gamma 4.5 0 + -log_k 19.4 + -delta_h 2.20 kcal + -gamma 4.5 0 # Al+3 + 5 F- = AlF5-2 - # log_k 20.6 - # delta_h 1.840 kcal + # log_k 20.6 + # delta_h 1.840 kcal # Al+3 + 6 F- = AlF6-3 - # log_k 20.6 + # log_k 20.6 # delta_h -1.670 kcal H4SiO4 = H3SiO4- + H+ - -log_k -9.83 - -delta_h 6.12 kcal - -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0 - -gamma 4 0 - -Vm 7.94 1.0881 5.3224 -2.8240 1.4767 # supcrt + H2O in a1 + -log_k -9.83 + -delta_h 6.12 kcal + -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0 + -gamma 4 0 + -Vm 7.94 1.0881 5.3224 -2.8240 1.4767 # supcrt + H2O in a1 H4SiO4 = H2SiO4-2 + 2 H+ - -log_k -23.0 - -delta_h 17.6 kcal - -analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0 - -gamma 5.4 0 + -log_k -23.0 + -delta_h 17.6 kcal + -analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0 + -gamma 5.4 0 H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O - -log_k 30.18 + -log_k 30.18 -delta_h -16.260 kcal - -gamma 5.0 0 - -Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt + -gamma 5.0 0 + -Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt Ba+2 + H2O = BaOH+ + H+ - -log_k -13.47 - -gamma 5.0 0 + -log_k -13.47 + -gamma 5.0 0 Ba+2 + CO3-2 = BaCO3 - -log_k 2.71 - -delta_h 3.55 kcal - -analytic 0.113 0.008721 - -Vm .2907 -7.0717 8.5295 -2.4867 -.0300 # supcrt + -log_k 2.71 + -delta_h 3.55 kcal + -analytic 0.113 0.008721 + -Vm .2907 -7.0717 8.5295 -2.4867 -.0300 # supcrt Ba+2 + HCO3- = BaHCO3+ - -log_k 0.982 + -log_k 0.982 -delta_h 5.56 kcal - -analytic -3.0938 0.013669 + -analytic -3.0938 0.013669 Ba+2 + SO4-2 = BaSO4 - -log_k 2.7 + -log_k 2.7 Sr+2 + H2O = SrOH+ + H+ - -log_k -13.29 - -gamma 5.0 0 + -log_k -13.29 + -gamma 5.0 0 Sr+2 + CO3-2 + H+ = SrHCO3+ - -log_k 11.509 - -delta_h 2.489 kcal - -analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9 - -gamma 5.4 0 + -log_k 11.509 + -delta_h 2.489 kcal + -analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9 + -gamma 5.4 0 Sr+2 + CO3-2 = SrCO3 - -log_k 2.81 - -delta_h 5.22 kcal - -analytic -1.019 0.012826 - -Vm -.1787 -8.2177 8.9799 -2.4393 -.0300 # supcrt + -log_k 2.81 + -delta_h 5.22 kcal + -analytic -1.019 0.012826 + -Vm -.1787 -8.2177 8.9799 -2.4393 -.0300 # supcrt Sr+2 + SO4-2 = SrSO4 - -log_k 2.29 - -delta_h 2.08 kcal - -Vm 6.7910 -.9666 6.1300 -2.7390 -.0010 # celestite solubility + -log_k 2.29 + -delta_h 2.08 kcal + -Vm 6.7910 -.9666 6.1300 -2.7390 -.0010 # celestite solubility Li+ + SO4-2 = LiSO4- - -log_k 0.64 - -gamma 5.0 0 + -log_k 0.64 + -gamma 5.0 0 Cu+2 + e- = Cu+ - -log_k 2.72 - -delta_h 1.65 kcal - -gamma 2.5 0 + -log_k 2.72 + -delta_h 1.65 kcal + -gamma 2.5 0 Cu+ + 2Cl- = CuCl2- - -log_k 5.50 + -log_k 5.50 -delta_h -0.42 kcal -gamma 4.0 0 Cu+ + 3Cl- = CuCl3-2 - -log_k 5.70 + -log_k 5.70 -delta_h 0.26 kcal - -gamma 5.0 0.0 -Cu+2 + CO3-2 = CuCO3 - -log_k 6.73 -Cu+2 + 2CO3-2 = Cu(CO3)2-2 - -log_k 9.83 + -gamma 5.0 0.0 +Cu+2 + CO3-2 = CuCO3 + -log_k 6.73 +Cu+2 + 2CO3-2 = Cu(CO3)2-2 + -log_k 9.83 Cu+2 + HCO3- = CuHCO3+ - -log_k 2.7 -Cu+2 + Cl- = CuCl+ - -log_k 0.43 + -log_k 2.7 +Cu+2 + Cl- = CuCl+ + -log_k 0.43 -delta_h 8.65 kcal -gamma 4.0 0 - -Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1 -Cu+2 + 2Cl- = CuCl2 - -log_k 0.16 + -Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1 +Cu+2 + 2Cl- = CuCl2 + -log_k 0.16 -delta_h 10.56 kcal - -Vm 26.8 0 -136 + -Vm 26.8 0 -136 Cu+2 + 3Cl- = CuCl3- - -log_k -2.29 + -log_k -2.29 -delta_h 13.69 kcal -gamma 4.0 0 Cu+2 + 4Cl- = CuCl4-2 - -log_k -4.59 + -log_k -4.59 -delta_h 17.78 kcal -gamma 5.0 0 -Cu+2 + F- = CuF+ - -log_k 1.26 +Cu+2 + F- = CuF+ + -log_k 1.26 -delta_h 1.62 kcal Cu+2 + H2O = CuOH+ + H+ - -log_k -8.0 - -gamma 4.0 0 + -log_k -8.0 + -gamma 4.0 0 Cu+2 + 2 H2O = Cu(OH)2 + 2 H+ - -log_k -13.68 + -log_k -13.68 Cu+2 + 3 H2O = Cu(OH)3- + 3 H+ - -log_k -26.9 + -log_k -26.9 Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+ - -log_k -39.6 -2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ + -log_k -39.6 +2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ -log_k -10.359 -delta_h 17.539 kcal -analytical 2.497 0.0 -3833.0 Cu+2 + SO4-2 = CuSO4 - -log_k 2.31 - -delta_h 1.220 kcal - -Vm 5.21 0 -14.6 + -log_k 2.31 + -delta_h 1.220 kcal + -Vm 5.21 0 -14.6 Cu+2 + 3HS- = Cu(HS)3- -log_k 25.9 Zn+2 + H2O = ZnOH+ + H+ - -log_k -8.96 + -log_k -8.96 -delta_h 13.4 kcal Zn+2 + 2 H2O = Zn(OH)2 + 2 H+ - -log_k -16.9 + -log_k -16.9 Zn+2 + 3 H2O = Zn(OH)3- + 3 H+ - -log_k -28.4 + -log_k -28.4 Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+ - -log_k -41.2 + -log_k -41.2 Zn+2 + Cl- = ZnCl+ - -log_k 0.43 + -log_k 0.43 -delta_h 7.79 kcal -gamma 4.0 0 - -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 + -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 Zn+2 + 2 Cl- = ZnCl2 - -log_k 0.45 + -log_k 0.45 -delta_h 8.5 kcal - -Vm -10.1 4.57 241 -2.97 -1e-3 + -Vm -10.1 4.57 241 -2.97 -1e-3 Zn+2 + 3Cl- = ZnCl3- - -log_k 0.5 + -log_k 0.5 -delta_h 9.56 kcal -gamma 4.0 0 - -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 + -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 Zn+2 + 4Cl- = ZnCl4-2 - -log_k 0.2 + -log_k 0.2 -delta_h 10.96 kcal -gamma 5.0 0 - -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 -Zn+2 + H2O + Cl- = ZnOHCl + H+ - -log_k -7.48 + -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 +Zn+2 + H2O + Cl- = ZnOHCl + H+ + -log_k -7.48 Zn+2 + 2HS- = Zn(HS)2 -log_k 14.94 Zn+2 + 3HS- = Zn(HS)3- - -log_k 16.1 + -log_k 16.1 Zn+2 + CO3-2 = ZnCO3 - -log_k 5.3 + -log_k 5.3 Zn+2 + 2CO3-2 = Zn(CO3)2-2 - -log_k 9.63 + -log_k 9.63 Zn+2 + HCO3- = ZnHCO3+ - -log_k 2.1 + -log_k 2.1 Zn+2 + SO4-2 = ZnSO4 - -log_k 2.37 + -log_k 2.37 -delta_h 1.36 kcal - -Vm 2.51 0 18.8 + -Vm 2.51 0 18.8 Zn+2 + 2SO4-2 = Zn(SO4)2-2 - -log_k 3.28 - -Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 -Zn+2 + Br- = ZnBr+ + -log_k 3.28 + -Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 +Zn+2 + Br- = ZnBr+ -log_k -0.58 Zn+2 + 2Br- = ZnBr2 - -log_k -0.98 -Zn+2 + F- = ZnF+ + -log_k -0.98 +Zn+2 + F- = ZnF+ -log_k 1.15 -delta_h 2.22 kcal Cd+2 + H2O = CdOH+ + H+ - -log_k -10.08 + -log_k -10.08 -delta_h 13.1 kcal Cd+2 + 2 H2O = Cd(OH)2 + 2 H+ - -log_k -20.35 + -log_k -20.35 Cd+2 + 3 H2O = Cd(OH)3- + 3 H+ - -log_k -33.3 + -log_k -33.3 Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+ - -log_k -47.35 -2Cd+2 + H2O = Cd2OH+3 + H+ + -log_k -47.35 +2Cd+2 + H2O = Cd2OH+3 + H+ -log_k -9.39 -delta_h 10.9 kcal -Cd+2 + H2O + Cl- = CdOHCl + H+ +Cd+2 + H2O + Cl- = CdOHCl + H+ -log_k -7.404 -delta_h 4.355 kcal Cd+2 + NO3- = CdNO3+ -log_k 0.4 -delta_h -5.2 kcal - -Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1 + -Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1 Cd+2 + Cl- = CdCl+ - -log_k 1.98 + -log_k 1.98 -delta_h 0.59 kcal - -Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1 + -Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1 Cd+2 + 2 Cl- = CdCl2 - -log_k 2.6 + -log_k 2.6 -delta_h 1.24 kcal - -Vm 5.53 + -Vm 5.53 Cd+2 + 3 Cl- = CdCl3- - -log_k 2.4 + -log_k 2.4 -delta_h 3.9 kcal - -Vm 4.6 0 83.9 0 0 0 0 0 0 1 + -Vm 4.6 0 83.9 0 0 0 0 0 0 1 Cd+2 + CO3-2 = CdCO3 - -log_k 2.9 + -log_k 2.9 Cd+2 + 2CO3-2 = Cd(CO3)2-2 - -log_k 6.4 + -log_k 6.4 Cd+2 + HCO3- = CdHCO3+ - -log_k 1.5 + -log_k 1.5 Cd+2 + SO4-2 = CdSO4 - -log_k 2.46 + -log_k 2.46 -delta_h 1.08 kcal - -Vm 10.4 0 57.9 + -Vm 10.4 0 57.9 Cd+2 + 2SO4-2 = Cd(SO4)2-2 - -log_k 3.5 - -Vm -6.29 0 -93 0 9.5 7 0 0 0 1 -Cd+2 + Br- = CdBr+ + -log_k 3.5 + -Vm -6.29 0 -93 0 9.5 7 0 0 0 1 +Cd+2 + Br- = CdBr+ -log_k 2.17 -delta_h -0.81 kcal Cd+2 + 2Br- = CdBr2 -log_k 2.9 -Cd+2 + F- = CdF+ +Cd+2 + F- = CdF+ -log_k 1.1 Cd+2 + 2F- = CdF2 - -log_k 1.5 -Cd+2 + HS- = CdHS+ + -log_k 1.5 +Cd+2 + HS- = CdHS+ -log_k 10.17 -Cd+2 + 2HS- = Cd(HS)2 +Cd+2 + 2HS- = Cd(HS)2 -log_k 16.53 Cd+2 + 3HS- = Cd(HS)3- -log_k 18.71 Cd+2 + 4HS- = Cd(HS)4-2 - -log_k 20.9 + -log_k 20.9 Pb+2 + H2O = PbOH+ + H+ - -log_k -7.71 + -log_k -7.71 Pb+2 + 2 H2O = Pb(OH)2 + 2 H+ - -log_k -17.12 + -log_k -17.12 Pb+2 + 3 H2O = Pb(OH)3- + 3 H+ - -log_k -28.06 + -log_k -28.06 Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+ - -log_k -39.7 + -log_k -39.7 2 Pb+2 + H2O = Pb2OH+3 + H+ - -log_k -6.36 + -log_k -6.36 Pb+2 + Cl- = PbCl+ - -log_k 1.6 + -log_k 1.6 -delta_h 4.38 kcal - -Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt + -Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt Pb+2 + 2 Cl- = PbCl2 - -log_k 1.8 + -log_k 1.8 -delta_h 1.08 kcal - -Vm 6.5402 8.1879 2.5318 -3.1175 -.0300 # supcrt + -Vm 6.5402 8.1879 2.5318 -3.1175 -.0300 # supcrt Pb+2 + 3 Cl- = PbCl3- - -log_k 1.7 + -log_k 1.7 -delta_h 2.17 kcal - -Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt + -Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt Pb+2 + 4 Cl- = PbCl4-2 - -log_k 1.38 + -log_k 1.38 -delta_h 3.53 kcal - -Vm 16.4150 32.2997 -6.9452 -4.1143 2.3118 # supcrt + -Vm 16.4150 32.2997 -6.9452 -4.1143 2.3118 # supcrt Pb+2 + CO3-2 = PbCO3 - -log_k 7.24 + -log_k 7.24 Pb+2 + 2 CO3-2 = Pb(CO3)2-2 - -log_k 10.64 + -log_k 10.64 Pb+2 + HCO3- = PbHCO3+ - -log_k 2.9 + -log_k 2.9 Pb+2 + SO4-2 = PbSO4 - -log_k 2.75 + -log_k 2.75 Pb+2 + 2 SO4-2 = Pb(SO4)2-2 - -log_k 3.47 -Pb+2 + 2HS- = Pb(HS)2 + -log_k 3.47 +Pb+2 + 2HS- = Pb(HS)2 -log_k 15.27 Pb+2 + 3HS- = Pb(HS)3- -log_k 16.57 -3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ +3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ -log_k -23.88 - -delta_h 26.5 kcal + -delta_h 26.5 kcal Pb+2 + NO3- = PbNO3+ - -log_k 1.17 -Pb+2 + Br- = PbBr+ + -log_k 1.17 +Pb+2 + Br- = PbBr+ -log_k 1.77 -delta_h 2.88 kcal -Pb+2 + 2Br- = PbBr2 - -log_k 1.44 -Pb+2 + F- = PbF+ +Pb+2 + 2Br- = PbBr2 + -log_k 1.44 +Pb+2 + F- = PbF+ -log_k 1.25 Pb+2 + 2F- = PbF2 -log_k 2.56 Pb+2 + 3F- = PbF3- -log_k 3.42 Pb+2 + 4F- = PbF4-2 - -log_k 3.1 + -log_k 3.1 PHASES Calcite CaCO3 = CO3-2 + Ca+2 - -log_k -8.48 + -log_k -8.48 -delta_h -2.297 kcal -analytic 17.118 -0.046528 -3496 # 0 - 250C, Ellis, 1959, Plummer and Busenberg, 1982 -Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3) Aragonite CaCO3 = CO3-2 + Ca+2 - -log_k -8.336 + -log_k -8.336 -delta_h -2.589 kcal - -analytic -171.9773 -0.077993 2903.293 71.595 + -analytic -171.9773 -0.077993 2903.293 71.595 -Vm 34.04 Dolomite CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 - -log_k -17.09 + -log_k -17.09 -delta_h -9.436 kcal -analytic 31.283 -0.0898 -6438 # 25C: Hemingway and Robie, 1994; 50175C: Bnzeth et al., 2018, GCA 224, 262-275. -Vm 64.5 Siderite FeCO3 = Fe+2 + CO3-2 - -log_k -10.89 + -log_k -10.89 -delta_h -2.480 kcal -Vm 29.2 Rhodochrosite MnCO3 = Mn+2 + CO3-2 - -log_k -11.13 + -log_k -11.13 -delta_h -1.430 kcal -Vm 31.1 Strontianite SrCO3 = Sr+2 + CO3-2 - -log_k -9.271 + -log_k -9.271 -delta_h -0.400 kcal - -analytic 155.0305 0.0 -7239.594 -56.58638 + -analytic 155.0305 0.0 -7239.594 -56.58638 -Vm 39.69 Witherite BaCO3 = Ba+2 + CO3-2 - -log_k -8.562 + -log_k -8.562 -delta_h 0.703 kcal - -analytic 607.642 0.121098 -20011.25 -236.4948 + -analytic 607.642 0.121098 -20011.25 -236.4948 -Vm 46 Gypsum CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O - -log_k -4.58 + -log_k -4.58 -delta_h -0.109 kcal - -analytic 68.2401 0.0 -3221.51 -25.0627 + -analytic 68.2401 0.0 -3221.51 -25.0627 -analytical_expression 93.7 5.99E-03 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62 -Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol) Anhydrite CaSO4 = Ca+2 + SO4-2 - -log_k -4.36 + -log_k -4.36 -delta_h -1.710 kcal -analytic 84.90 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323. -Vm 46.1 # 136.14 / 2.95 Celestite SrSO4 = Sr+2 + SO4-2 - -log_k -6.63 + -log_k -6.63 -delta_h -4.037 kcal -# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0 +# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0 -analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464. -Vm 46.4 Barite BaSO4 = Ba+2 + SO4-2 - -log_k -9.97 + -log_k -9.97 -delta_h 6.35 kcal -analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960 -Vm 52.9 @@ -1032,176 +1034,176 @@ Thenardite -analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 -Vm 52.9 Epsomite - MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O - log_k -1.74; -delta_h 10.57 kJ - -analytical_expression -3.59 6.21e-3 - Vm 147 + MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O + log_k -1.74; -delta_h 10.57 kJ + -analytical_expression -3.59 6.21e-3 + Vm 147 Hexahydrite - MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O - log_k -1.57; -delta_h 2.35 kJ - -analytical_expression -1.978 1.38e-3 - Vm 132 + MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O + log_k -1.57; -delta_h 2.35 kJ + -analytical_expression -1.978 1.38e-3 + Vm 132 Kieserite - MgSO4:H2O = Mg+2 + SO4-2 + H2O - log_k -1.16; -delta_h 9.22 kJ - -analytical_expression 29.485 -5.07e-2 0 -2.662 -7.95e5 - Vm 53.8 + MgSO4:H2O = Mg+2 + SO4-2 + H2O + log_k -1.16; -delta_h 9.22 kJ + -analytical_expression 29.485 -5.07e-2 0 -2.662 -7.95e5 + Vm 53.8 Hydroxyapatite Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 - -log_k -3.421 + -log_k -3.421 -delta_h -36.155 kcal -Vm 128.9 Fluorite CaF2 = Ca+2 + 2 F- - -log_k -10.6 + -log_k -10.6 -delta_h 4.69 kcal - -analytic 66.348 0.0 -4298.2 -25.271 + -analytic 66.348 0.0 -4298.2 -25.271 -Vm 15.7 SiO2(a) SiO2 + 2 H2O = H4SiO4 - -log_k -2.71 + -log_k -2.71 -delta_h 3.340 kcal - -analytic -0.26 0.0 -731.0 + -analytic -0.26 0.0 -731.0 Chalcedony SiO2 + 2 H2O = H4SiO4 - -log_k -3.55 + -log_k -3.55 -delta_h 4.720 kcal - -analytic -0.09 0.0 -1032.0 + -analytic -0.09 0.0 -1032.0 -Vm 23.1 Quartz SiO2 + 2 H2O = H4SiO4 - -log_k -3.98 + -log_k -3.98 -delta_h 5.990 kcal - -analytic 0.41 0.0 -1309.0 + -analytic 0.41 0.0 -1309.0 -Vm 22.67 Gibbsite Al(OH)3 + 3 H+ = Al+3 + 3 H2O - -log_k 8.11 + -log_k 8.11 -delta_h -22.800 kcal -Vm 32.22 Al(OH)3(a) Al(OH)3 + 3 H+ = Al+3 + 3 H2O - -log_k 10.8 + -log_k 10.8 -delta_h -26.500 kcal Kaolinite Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3 - -log_k 7.435 + -log_k 7.435 -delta_h -35.300 kcal -Vm 99.35 Albite NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4 - -log_k -18.002 + -log_k -18.002 -delta_h 25.896 kcal -Vm 101.31 Anorthite CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4 - -log_k -19.714 + -log_k -19.714 -delta_h 11.580 kcal -Vm 105.05 K-feldspar KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4 - -log_k -20.573 - -delta_h 30.820 kcal + -log_k -20.573 + -delta_h 30.820 kcal -Vm 108.15 K-mica KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4 - -log_k 12.703 + -log_k 12.703 -delta_h -59.376 kcal Chlorite(14A) Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O - -log_k 68.38 + -log_k 68.38 -delta_h -151.494 kcal Ca-Montmorillonite Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ - -log_k -45.027 - -delta_h 58.373 kcal + -log_k -45.027 + -delta_h 58.373 kcal -Vm 156.16 Talc Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 - -log_k 21.399 + -log_k 21.399 -delta_h -46.352 kcal -Vm 68.34 Illite K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ + 0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+ - -log_k -40.267 + -log_k -40.267 -delta_h 54.684 kcal -Vm 141.48 Chrysotile Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 - -log_k 32.2 + -log_k 32.2 -delta_h -46.800 kcal - -analytic 13.248 0.0 10217.1 -6.1894 - -Vm 106.5808 # 277.11/2.60 + -analytic 13.248 0.0 10217.1 -6.1894 + -Vm 106.5808 # 277.11/2.60 Sepiolite Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 - -log_k 15.760 + -log_k 15.760 -delta_h -10.700 kcal -Vm 143.765 Sepiolite(d) Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 - -log_k 18.66 + -log_k 18.66 Hematite Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O - -log_k -4.008 + -log_k -4.008 -delta_h -30.845 kcal -Vm 30.39 Goethite FeOOH + 3 H+ = Fe+3 + 2 H2O - -log_k -1.0 - -delta_h -14.48 kcal + -log_k -1.0 + -delta_h -14.48 kcal -Vm 20.84 Fe(OH)3(a) Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O - -log_k 4.891 + -log_k 4.891 Pyrite FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS- - -log_k -18.479 + -log_k -18.479 -delta_h 11.300 kcal -Vm 23.48 FeS(ppt) FeS + H+ = Fe+2 + HS- - -log_k -3.915 + -log_k -3.915 Mackinawite FeS + H+ = Fe+2 + HS- - -log_k -4.648 + -log_k -4.648 -Vm 20.45 Sulfur S + 2H+ + 2e- = H2S - -log_k 4.882 + -log_k 4.882 -delta_h -9.5 kcal Vivianite Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O - -log_k -36.0 -Pyrolusite # H2O added for surface calc's + -log_k -36.0 +Pyrolusite # H2O added for surface calc's MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O - -log_k 41.38 + -log_k 41.38 -delta_h -65.110 kcal Hausmannite Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O - -log_k 61.03 + -log_k 61.03 -delta_h -100.640 kcal Manganite MnOOH + 3 H+ + e- = Mn+2 + 2 H2O - -log_k 25.34 + -log_k 25.34 Pyrochroite Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O - -log_k 15.2 + -log_k 15.2 Halite NaCl = Cl- + Na+ - log_k 1.570 + log_k 1.570 -delta_h 1.37 #-analytic -713.4616 -.1201241 37302.21 262.4583 -2106915. -Vm 27.1 Sylvite KCl = K+ + Cl- - log_k 0.900 + log_k 0.900 -delta_h 8.5 - # -analytic 3.984 0.0 -919.55 + # -analytic 3.984 0.0 -919.55 Vm 37.5 # Gases... CO2(g) CO2 = CO2 - -log_k -1.468 + -log_k -1.468 -delta_h -4.776 kcal -analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5 -T_c 304.2 # critical T, K @@ -1219,18 +1221,18 @@ O2(g) -T_c 154.6; -P_c 49.80; -Omega 0.021 H2(g) H2 = H2 - -log_k -3.1050 + -log_k -3.1050 -delta_h -4.184 kJ -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 -T_c 33.2; -P_c 12.80; -Omega -0.225 N2(g) N2 = N2 - -log_k -3.1864 + -log_k -3.1864 -analytic -58.453 1.818e-3 3199 17.909 -27460 -T_c 126.2; -P_c 33.50; -Omega 0.039 H2S(g) H2S = H+ + HS- - log_k -7.93 + log_k -7.93 -delta_h 9.1 -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 -T_c 373.2; -P_c 88.20; -Omega 0.1 @@ -1243,7 +1245,7 @@ CH4(g) # Amm = Amm NH3(g) NH3 = NH3 - -log_k 1.7966 + -log_k 1.7966 -analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192 -T_c 405.6; -P_c 111.3; -Omega 0.25 # redox-uncoupled gases @@ -1266,152 +1268,152 @@ Mtg(g) -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 H2Sg(g) H2Sg = H+ + HSg- - log_k -7.93 + log_k -7.93 -delta_h 9.1 -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 -T_c 373.2 ; -P_c 88.20 ; -Omega 0.1 Melanterite FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2 - -log_k -2.209 - -delta_h 4.910 kcal - -analytic 1.447 -0.004153 0.0 0.0 -214949.0 + -log_k -2.209 + -delta_h 4.910 kcal + -analytic 1.447 -0.004153 0.0 0.0 -214949.0 Alunite KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6H2O - -log_k -1.4 + -log_k -1.4 -delta_h -50.250 kcal Jarosite-K KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2 - -log_k -9.21 + -log_k -9.21 -delta_h -31.280 kcal Zn(OH)2(e) Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O - -log_k 11.5 + -log_k 11.5 Smithsonite ZnCO3 = Zn+2 + CO3-2 - -log_k -10.0 - -delta_h -4.36 kcal + -log_k -10.0 + -delta_h -4.36 kcal Sphalerite ZnS + H+ = Zn+2 + HS- - -log_k -11.618 - -delta_h 8.250 kcal -Willemite 289 + -log_k -11.618 + -delta_h 8.250 kcal +Willemite 289 Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4 - -log_k 15.33 - -delta_h -33.37 kcal + -log_k 15.33 + -delta_h -33.37 kcal Cd(OH)2 Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O - -log_k 13.65 -Otavite 315 + -log_k 13.65 +Otavite 315 CdCO3 = Cd+2 + CO3-2 - -log_k -12.1 - -delta_h -0.019 kcal -CdSiO3 328 + -log_k -12.1 + -delta_h -0.019 kcal +CdSiO3 328 CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4 - -log_k 9.06 - -delta_h -16.63 kcal -CdSO4 329 + -log_k 9.06 + -delta_h -16.63 kcal +CdSO4 329 CdSO4 = Cd+2 + SO4-2 - -log_k -0.1 - -delta_h -14.74 kcal -Cerussite 365 + -log_k -0.1 + -delta_h -14.74 kcal +Cerussite 365 PbCO3 = Pb+2 + CO3-2 - -log_k -13.13 - -delta_h 4.86 kcal -Anglesite 384 + -log_k -13.13 + -delta_h 4.86 kcal +Anglesite 384 PbSO4 = Pb+2 + SO4-2 - -log_k -7.79 - -delta_h 2.15 kcal -Pb(OH)2 389 + -log_k -7.79 + -delta_h 2.15 kcal +Pb(OH)2 389 Pb(OH)2 + 2H+ = Pb+2 + 2H2O - -log_k 8.15 - -delta_h -13.99 kcal + -log_k 8.15 + -delta_h -13.99 kcal EXCHANGE_MASTER_SPECIES - X X- + X X- EXCHANGE_SPECIES X- = X- - -log_k 0.0 + -log_k 0.0 Na+ + X- = NaX - -log_k 0.0 - -gamma 4.08 0.082 + -log_k 0.0 + -gamma 4.08 0.082 K+ + X- = KX - -log_k 0.7 - -gamma 3.5 0.015 - -delta_h -4.3 # Jardine & Sparks, 1984 + -log_k 0.7 + -gamma 3.5 0.015 + -delta_h -4.3 # Jardine & Sparks, 1984 Li+ + X- = LiX - -log_k -0.08 - -gamma 6.0 0 - -delta_h 1.4 # Merriam & Thomas, 1956 + -log_k -0.08 + -gamma 6.0 0 + -delta_h 1.4 # Merriam & Thomas, 1956 # !!!!! -# H+ + X- = HX -# -log_k 1.0 -# -gamma 9.0 0 +# H+ + X- = HX +# -log_k 1.0 +# -gamma 9.0 0 # AmmH+ + X- = AmmHX NH4+ + X- = NH4X - -log_k 0.6 - -gamma 2.5 0 - -delta_h -2.4 # Laudelout et al., 1968 + -log_k 0.6 + -gamma 2.5 0 + -delta_h -2.4 # Laudelout et al., 1968 Ca+2 + 2X- = CaX2 - -log_k 0.8 - -gamma 5.0 0.165 + -log_k 0.8 + -gamma 5.0 0.165 -delta_h 7.2 # Van Bladel & Gheyl, 1980 Mg+2 + 2X- = MgX2 - -log_k 0.6 - -gamma 5.5 0.2 - -delta_h 7.4 # Laudelout et al., 1968 + -log_k 0.6 + -gamma 5.5 0.2 + -delta_h 7.4 # Laudelout et al., 1968 Sr+2 + 2X- = SrX2 - -log_k 0.91 - -gamma 5.26 0.121 - -delta_h 5.5 # Laudelout et al., 1968 + -log_k 0.91 + -gamma 5.26 0.121 + -delta_h 5.5 # Laudelout et al., 1968 Ba+2 + 2X- = BaX2 - -log_k 0.91 - -gamma 4.0 0.153 - -delta_h 4.5 # Laudelout et al., 1968 + -log_k 0.91 + -gamma 4.0 0.153 + -delta_h 4.5 # Laudelout et al., 1968 Mn+2 + 2X- = MnX2 - -log_k 0.52 - -gamma 6.0 0 + -log_k 0.52 + -gamma 6.0 0 Fe+2 + 2X- = FeX2 - -log_k 0.44 - -gamma 6.0 0 + -log_k 0.44 + -gamma 6.0 0 Cu+2 + 2X- = CuX2 - -log_k 0.6 - -gamma 6.0 0 + -log_k 0.6 + -gamma 6.0 0 Zn+2 + 2X- = ZnX2 - -log_k 0.8 - -gamma 5.0 0 + -log_k 0.8 + -gamma 5.0 0 Cd+2 + 2X- = CdX2 - -log_k 0.8 - -gamma 0.0 0 + -log_k 0.8 + -gamma 0.0 0 Pb+2 + 2X- = PbX2 - -log_k 1.05 - -gamma 0.0 0 + -log_k 1.05 + -gamma 0.0 0 Al+3 + 3X- = AlX3 - -log_k 0.41 - -gamma 9.0 0 + -log_k 0.41 + -gamma 9.0 0 AlOH+2 + 2X- = AlOHX2 - -log_k 0.89 - -gamma 0.0 0 + -log_k 0.89 + -gamma 0.0 0 SURFACE_MASTER_SPECIES - Hfo_s Hfo_sOH - Hfo_w Hfo_wOH + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH SURFACE_SPECIES # All surface data from # Dzombak and Morel, 1990 @@ -1422,24 +1424,24 @@ SURFACE_SPECIES # strong binding site--Hfo_s, Hfo_sOH = Hfo_sOH - -log_k 0 + -log_k 0 - Hfo_sOH + H+ = Hfo_sOH2+ - -log_k 7.29 # = pKa1,int + Hfo_sOH + H+ = Hfo_sOH2+ + -log_k 7.29 # = pKa1,int Hfo_sOH = Hfo_sO- + H+ - -log_k -8.93 # = -pKa2,int + -log_k -8.93 # = -pKa2,int # weak binding site--Hfo_w Hfo_wOH = Hfo_wOH - -log_k 0 + -log_k 0 - Hfo_wOH + H+ = Hfo_wOH2+ - -log_k 7.29 # = pKa1,int + Hfo_wOH + H+ = Hfo_wOH2+ + -log_k 7.29 # = pKa1,int Hfo_wOH = Hfo_wO- + H+ - -log_k -8.93 # = -pKa2,int + -log_k -8.93 # = -pKa2,int ############################################### # CATIONS # ############################################### @@ -1448,13 +1450,13 @@ SURFACE_SPECIES # # Calcium Hfo_sOH + Ca+2 = Hfo_sOHCa+2 - -log_k 4.97 + -log_k 4.97 Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ -log_k -5.85 # Strontium Hfo_sOH + Sr+2 = Hfo_sOHSr+2 - -log_k 5.01 + -log_k 5.01 Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ -log_k -6.58 @@ -1463,37 +1465,37 @@ SURFACE_SPECIES -log_k -17.6 # Barium Hfo_sOH + Ba+2 = Hfo_sOHBa+2 - -log_k 5.46 + -log_k 5.46 Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ - -log_k -7.2 # table 10.5 + -log_k -7.2 # table 10.5 # # Cations from table 10.2 # # Cadmium Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ - -log_k 0.47 + -log_k 0.47 Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ - -log_k -2.91 + -log_k -2.91 # Zinc Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ - -log_k 0.99 + -log_k 0.99 Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ - -log_k -1.99 + -log_k -1.99 # Copper Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ - -log_k 2.89 + -log_k 2.89 Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ - -log_k 0.6 # table 10.5 + -log_k 0.6 # table 10.5 # Lead Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ - -log_k 4.65 + -log_k 4.65 Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ - -log_k 0.3 # table 10.5 + -log_k 0.3 # table 10.5 # # Derived constants table 10.5 # @@ -1502,13 +1504,13 @@ SURFACE_SPECIES -log_k -4.6 # Manganese Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ - -log_k -0.4 # table 10.5 + -log_k -0.4 # table 10.5 Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ -log_k -3.5 # table 10.5 # Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096 Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ - -log_k -0.95 + -log_k -0.95 # Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ -log_k -2.98 @@ -1523,49 +1525,49 @@ SURFACE_SPECIES # # Phosphate Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O - -log_k 31.29 + -log_k 31.29 Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O - -log_k 25.39 + -log_k 25.39 Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O - -log_k 17.72 + -log_k 17.72 # # Anions from table 10.7 # # Borate Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O - -log_k 0.62 + -log_k 0.62 # # Anions from table 10.8 # # Sulfate Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O - -log_k 7.78 + -log_k 7.78 Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 - -log_k 0.79 + -log_k 0.79 # # Derived constants table 10.10 # Hfo_wOH + F- + H+ = Hfo_wF + H2O - -log_k 8.7 + -log_k 8.7 Hfo_wOH + F- = Hfo_wOHF- - -log_k 1.6 + -log_k 1.6 # # Carbonate: Van Geen et al., 1994 reoptimized for D&M model # Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O - -log_k 12.56 + -log_k 12.56 Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O - -log_k 20.62 + -log_k 20.62 # # Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422. # - Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 - Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22 + Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 + Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22 Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69 RATES @@ -1576,12 +1578,12 @@ RATES # ####### # Example of quartz kinetic rates block: -# KINETICS -# Quartz -# -m0 158.8 # 90 % Qu -# -parms 0.146 1.5 -# -step 3.1536e8 in 10 -# -tol 1e-12 +# KINETICS +# Quartz +# -m0 158.8 # 90 % Qu +# -parms 0.146 1.5 +# -step 3.1536e8 in 10 +# -tol 1e-12 Quartz -start @@ -1594,7 +1596,7 @@ Quartz 10 dif_temp = 1/TK - 1/298 20 pk_w = 13.7 + 4700.4 * dif_temp 40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) -# Integrate... +# Integrate... 50 SAVE moles * TIME -end @@ -1616,25 +1618,25 @@ Quartz # GFW Kspar 0.278 kg/mol # # Moles of Kspar per liter pore space calculation: -# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space -# Mass of Kspar per liter pore space 6.07x0.1 = 0.607 kg Kspar/L pore space -# Moles of Kspar per liter pore space 0.607/0.278 = 2.18 mol Kspar/L pore space +# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space +# Mass of Kspar per liter pore space 6.07x0.1 = 0.607 kg Kspar/L pore space +# Moles of Kspar per liter pore space 0.607/0.278 = 2.18 mol Kspar/L pore space # # Specific area calculation: -# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Kspar/sphere -# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Kspar/sphere -# Moles of Kspar in sphere 1.36e-9/0.278 = 4.90e-9 mol Kspar/sphere -# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere +# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Kspar/sphere +# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Kspar/sphere +# Moles of Kspar in sphere 1.36e-9/0.278 = 4.90e-9 mol Kspar/sphere +# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere # Specific area of K-feldspar in sphere 3.14e-8/4.90e-9 = 6.41 m^2/mol Kspar # # # Example of KINETICS data block for K-feldspar rate: -# KINETICS 1 -# K-feldspar -# -m0 2.18 # 10% Kspar, 0.1 mm cubes -# -m 2.18 # Moles per L pore space -# -parms 6.41 0.1 # m^2/mol Kspar, fraction adjusts lab rate to field rate -# -time 1.5 year in 40 +# KINETICS 1 +# K-feldspar +# -m0 2.18 # 10% Kspar, 0.1 mm cubes +# -m 2.18 # Moles per L pore space +# -parms 6.41 0.1 # m^2/mol Kspar, fraction adjusts lab rate to field rate +# -time 1.5 year in 40 K-feldspar -start @@ -1653,9 +1655,9 @@ K-feldspar 80 n_CO2 = 0.6 100 REM Generic rate follows 110 dif_temp = 1/TK - 1/281 -120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") 130 REM rate by H+ -140 pk_H = pk_H + e_H * dif_temp +140 pk_H = pk_H + e_H * dif_temp 150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) 160 REM rate by hydrolysis 170 pk_H2O = pk_H2O + e_H2O * dif_temp @@ -1666,9 +1668,9 @@ K-feldspar 220 REM rate by CO2 230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 -250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 -260 area = PARM(1) * M0 *(M/M0)^0.67 -270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) 280 moles = rate * TIME 290 SAVE moles -end @@ -1688,28 +1690,28 @@ K-feldspar # p. 162-163 and 395-399. # # Example of KINETICS data block for Albite rate: -# KINETICS 1 -# Albite -# -m0 0.46 # 2% Albite, 0.1 mm cubes -# -m 0.46 # Moles per L pore space -# -parms 6.04 0.1 # m^2/mol Albite, fraction adjusts lab rate to field rate -# -time 1.5 year in 40 +# KINETICS 1 +# Albite +# -m0 0.46 # 2% Albite, 0.1 mm cubes +# -m 0.46 # Moles per L pore space +# -parms 6.04 0.1 # m^2/mol Albite, fraction adjusts lab rate to field rate +# -time 1.5 year in 40 # # Assume soil is 2% Albite by mass in 1 mm spheres (radius 0.05 mm) # Assume density of rock and Albite is 2600 kg/m^3 = 2.6 kg/L # GFW Albite 0.262 kg/mol # # Moles of Albite per liter pore space calculation: -# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space -# Mass of Albite per liter pore space 6.07x0.02 = 0.121 kg Albite/L pore space -# Moles of Albite per liter pore space 0.607/0.262 = 0.46 mol Albite/L pore space +# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space +# Mass of Albite per liter pore space 6.07x0.02 = 0.121 kg Albite/L pore space +# Moles of Albite per liter pore space 0.607/0.262 = 0.46 mol Albite/L pore space # # Specific area calculation: -# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Albite/sphere -# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Albite/sphere -# Moles of Albite in sphere 1.36e-9/0.262 = 5.20e-9 mol Albite/sphere -# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere -# Specific area of Albite in sphere 3.14e-8/5.20e-9 = 6.04 m^2/mol Albite +# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Albite/sphere +# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Albite/sphere +# Moles of Albite in sphere 1.36e-9/0.262 = 5.20e-9 mol Albite/sphere +# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere +# Specific area of Albite in sphere 3.14e-8/5.20e-9 = 6.04 m^2/mol Albite Albite -start @@ -1728,9 +1730,9 @@ Albite 80 n_CO2 = 0.6 100 REM Generic rate follows 110 dif_temp = 1/TK - 1/281 -120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") 130 REM rate by H+ -140 pk_H = pk_H + e_H * dif_temp +140 pk_H = pk_H + e_H * dif_temp 150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) 160 REM rate by hydrolysis 170 pk_H2O = pk_H2O + e_H2O * dif_temp @@ -1741,9 +1743,9 @@ Albite 220 REM rate by CO2 230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 -250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 -260 area = PARM(1) * M0 *(M/M0)^0.67 -270 rate = PARM(2) * area * rate * (1-SR("Albite")) +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("Albite")) 280 moles = rate * TIME 290 SAVE moles -end @@ -1757,7 +1759,7 @@ Albite # Calcite # -tol 1e-8 # -m0 3.e-3 -# -m 3.e-3 +# -m 3.e-3 # -parms 1.67e5 0.6 # cm^2/mol calcite, exp factor # -time 1 day @@ -1788,20 +1790,20 @@ Calcite # rate equation is mol m^-2 s^-1. # # Example of KINETICS data block for pyrite rate: -# KINETICS 1 -# Pyrite -# -tol 1e-8 -# -m0 5.e-4 -# -m 5.e-4 -# -parms 0.3 0.67 .5 -0.11 -# -time 1 day in 10 +# KINETICS 1 +# Pyrite +# -tol 1e-8 +# -m0 5.e-4 +# -m 5.e-4 +# -parms 0.3 0.67 .5 -0.11 +# -time 1 day in 10 Pyrite -start -1 REM Williamson and Rimstidt, 1994 -2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) -3 REM PARM(2) = exp for (M/M0) -4 REM PARM(3) = exp for O2 -5 REM PARM(4) = exp for H+ +1 REM Williamson and Rimstidt, 1994 +2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) +3 REM PARM(2) = exp for (M/M0) +4 REM PARM(3) = exp for O2 +5 REM PARM(4) = exp for H+ 10 REM Dissolution in presence of DO 20 if (M <= 0) THEN GOTO 200 @@ -1817,16 +1819,16 @@ Pyrite ########## # # Example of KINETICS data block for SOC (sediment organic carbon): -# KINETICS 1 -# Organic_C -# -formula C -# -tol 1e-8 -# -m 5e-3 # SOC in mol -# -time 30 year in 15 +# KINETICS 1 +# Organic_C +# -formula C +# -tol 1e-8 +# -m 5e-3 # SOC in mol +# -time 30 year in 15 Organic_C -start -1 REM Additive Monod kinetics for SOC (sediment organic carbon) -2 REM Electron acceptors: O2, NO3, and SO4 +1 REM Additive Monod kinetics for SOC (sediment organic carbon) +2 REM Electron acceptors: O2, NO3, and SO4 10 if (M <= 0) THEN GOTO 200 20 mO2 = MOL("O2") @@ -1834,7 +1836,7 @@ Organic_C 40 mSO4 = TOT("S(6)") 50 k_O2 = 1.57e-9 # 1/sec 60 k_NO3 = 1.67e-11 # 1/sec -70 k_SO4 = 1.e-13 # 1/sec +70 k_SO4 = 1.e-13 # 1/sec 80 rate = k_O2 * mO2/(2.94e-4 + mO2) 90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3) 100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4) @@ -1850,12 +1852,12 @@ Organic_C # Rate equation given as mol L^-1 s^-1 # # Example of KINETICS data block for Pyrolusite -# KINETICS 1-12 -# Pyrolusite -# -tol 1.e-7 -# -m0 0.1 -# -m 0.1 -# -time 0.5 day in 10 +# KINETICS 1-12 +# Pyrolusite +# -tol 1.e-7 +# -m0 0.1 +# -m 0.1 +# -time 0.5 day in 10 Pyrolusite -start 10 if (M <= 0) THEN GOTO 200 @@ -1888,36 +1890,36 @@ END # H2O 0.49 0.19 0.19 0.49 # ============================================================================================= # The molar volumes of solids are entered with -# -Vm vm cm3/mol +# -Vm vm cm3/mol # vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted. # Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from # Deer, Howie and Zussman, The rock-forming minerals, Longman. -# -------------------- +# -------------------- # Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich- -# type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with -# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4 +# type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with +# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4 # The volume (cm3/mol) is # Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb) + a3 / (T - 228) + -# a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn) -# + z^2 / 2 * Av * f(I^0.5) -# + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4 +# a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn) +# + z^2 / 2 * Av * f(I^0.5) +# + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4 # Volumina at I = 0 are obtained using supcrt92 formulas (Johnson et al., 1992, CG 18, 899). # 41.84 transforms cal/bar/mol into cm3/mol. # pb is pressure in bar. # W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation, -# W is fitted on measured solution densities. +# W is fitted on measured solution densities. # z is charge of the solute species. # Av is the Debye-Hckel limiting slope (DH_AV in PHREEQC basic). # a0 is the ion-size parameter in the extended Debye-Hckel equation: -# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), -# a0 = -gamma x for cations, = 0 for anions. +# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), +# a0 = -gamma x for cations, = 0 for anions. # For details, consult ref. 1. # ============================================================================================= # The viscosity is calculated with a (modified) Jones-Dole equation: # viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i) # Parameters are for calculating the B and D terms: # -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0 -# # b0 b1 b2 d1 d2 d3 tan +# # b0 b1 b2 d1 d2 d3 tan # z_i is absolute charge number, m_i is molality of i # B_i = b0 + b1 exp(-b2 * tc) # fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions @@ -1925,7 +1927,7 @@ END # n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 m_i)d^3 / (2 + fI), fI is an ionic strength term. # For details, consult ref. 4. # -# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 4967. +# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 4967. # ref. 2: Procedures from ref. 1 using data compiled by Lalibert, 2009, J. Chem. Eng. Data 54, 1725. # ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113. # ref. 4: Appelo and Parkhurst in prep., for details see subroutine viscosity in transport.cpp From 3318883ec15dc90e0a61c01f6c374293cfba14a5 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Fri, 15 Mar 2024 14:54:17 -0600 Subject: [PATCH 14/57] Tony's Mar 15, changes. --- Amm.dat | 332 +++++++++++++++++++++++++++++++++++++++++++------------- 1 file changed, 257 insertions(+), 75 deletions(-) diff --git a/Amm.dat b/Amm.dat index 4a118abd..23e7317b 100644 --- a/Amm.dat +++ b/Amm.dat @@ -1,4 +1,3 @@ -# with Falkenhage, a in ka from change in vm with T, P, I # PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on: # diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. # Details are given at the end of this file. @@ -62,59 +61,58 @@ Ntg Ntg 0 Ntg 28.0134 # N2 gas SOLUTION_SPECIES H+ = H+ - -gamma 9.0 0 + -gamma 9.0 0 -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 # for viscosity parameters see ref. 4 - -dw 9.31e-9 742 15.0 1 2.353 24.01 # The dw parameters are defined in ref. 3. + -dw 9.31e-9 838 16.315 0.809 2.376 24.01 # The dw parameters are defined in ref. 3. # Dw(25 C) dw_T a a2 visc a3 -# Dw(TK) = 9.31e-9 * exp(742 / TK - 742 / 298.15) * viscos_0_25 / viscos_0_tc * (viscos_0_tc / viscos)^2.353 +# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc * (viscos_0_tc / viscos)^2.353 # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024 -# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0) / 5.2)^a2 * mu^0.5 (a3 = 5.2 = default, can be changed) in Falkenhagen's eqn. -# a3 = -10 ? ka = DH_B * a * mu^a2 in Falkenhagen's eqn. (Define a3 = -10), in CO3-2 and HCO3-, SO4-2 + cplxs -# -5 < a3 < 5 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) +# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. +# a3 = -10 ? ka = DH_B * a * mu^a2 (Define a3 = -10) (not used in this database.) +# -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database) e- = e- H2O = H2O -dw 2.299e-9 -254 # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence Li+ = Li+ - -gamma 6.0 0 # The apparent volume parameters for Vm are defined in ref. 1 & 2 + -gamma 6.0 0 # The apparent volume parameters are defined in ref. 1 & 2 -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138 -viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl - -dw 1.03e-9 -23 4.063 5.488 3.0 + -dw 1.03e-9 -14 4.03 0.8341 1.679 Na+ = Na+ - -gamma 4.0 0.075 - -gamma 4.08 0.082 # halite solubility + -gamma 4.0 0.075 + -gamma 4.08 0.082 # halite solubility -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 -# for calculating densities (rho) when I > 3... - # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 + # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 # for densities (rho) when I > 3. -viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062 - -dw 1.33e-9 -121 4.383 -2.798 0.6215 + -dw 1.33e-9 75 3.627 0 0.7037 K+ = K+ - -gamma 3.5 0.015 + -gamma 3.5 0.015 -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 -viscosity 0.116 -0.191 1.52e-2 1.40e-2 2.59e-2 0.9028 - -dw 1.96e-9 252 3.054 1.729 0.4706 + -dw 1.96e-9 254 3.484 0 0.1964 Mg+2 = Mg+2 - -gamma 5.5 0.20 + -gamma 5.5 0.20 -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 - -dw 0.705e-9 35 11.92 -2.922 0.9631 + -dw 0.705e-9 -4 5.569 0 1.047 Ca+2 = Ca+2 - -gamma 5.0 0.1650 - -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 + -gamma 5.0 0.1650 + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.30 # ref. 4, CaCl2 < 6 M - -dw 0.792e-9 -198 11.80 -2.745 0.9735 + -dw 0.792e-9 34 5.411 0 1.046 Sr+2 = Sr+2 - -gamma 5.260 0.121 + -gamma 5.260 0.121 -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 - -dw 0.794e-9 66 25 -2.336 3.0 + -dw 0.794e-9 160 0.680 0.767 1e-9 0.912 Ba+2 = Ba+2 - -gamma 5.0 0 - -gamma 4.0 0.153 # Barite solubility + -gamma 5.0 0 + -gamma 4.0 0.153 # Barite solubility -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768 - -dw 0.848e-9 -47 22.67 -2.543 3.0 + -dw 0.848e-9 174 10.53 0 3.0 Fe+2 = Fe+2 -gamma 6.0 0 -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 @@ -131,31 +129,31 @@ H4SiO4 = H4SiO4 -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 -dw 1.10e-9 Cl- = Cl- - -gamma 3.5 0.015 - -gamma 3.63 0.017 # cf. pitzer.dat + -gamma 3.5 0.015 + -gamma 3.63 0.017 # cf. pitzer.dat -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 - -viscosity 0 0 0 0 0 0 1 # the reference solute - -dw 2.033e-9 164 3.214 0.6814 0.7554 + -viscosity 0 0 0 0 0 0 1 # the reference solute + -dw 2.033e-9 216 3.160 0.2071 0.7432 CO3-2 = CO3-2 - -gamma 5.4 0 - -Vm 5.65 -0.413 4.32e-2 -5.68 5.56 0 -0.97 150 -7.3e-3 0.866 - -viscosity -0.307 0.461 6.91e-3 2.6e-4 -2.02e-2 1.666 -2.215 - -dw 0.955e-9 -21 4.372 0.4288 0.7542 -10 + -gamma 5.4 0 + -Vm 6.09 -2.78 -0.405 -5.30 5.02 0 0.169 101 -1.38e-2 0.9316 + -viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147 + -dw 0.955e-9 -103 2.246 7.13e-2 0.3686 SO4-2 = SO4-2 -gamma 5.0 -0.04 -Vm -7.77 43.17 141.1 -42.45 3.794 1.40e-2 0 100.9 -5.713e-2 1.011e-4 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC -viscosity -0.7887 0.813 1.86e-3 1.27e-3 -1.38e-2 4.668 -9.86e-2 - -dw 1.07e-9 -3 35 0.3063 1e-9 -10 + -dw 1.07e-9 -109 17 NO3- = NO3- - -gamma 3.0 0 + -gamma 3.0 0 -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 -viscosity 8.37e-2 -0.458 1.54e-2 0.340 1.79e-2 5.02e-2 0.7381 - -dw 1.90e-9 150 1.281 0.3876 1e-9 -10 + -dw 1.90e-9 104 1.11 AmmH+ = AmmH+ - -gamma 2.5 0 - -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 + -gamma 2.5 0 + -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 - -dw 1.98e-9 -81 6.274 -4.118 -0.270 + -dw 1.98e-9 178 3.747 0 1.220 H3BO3 = H3BO3 -Vm 7.0643 8.8547 3.5844 -3.1451 -0.20 # supcrt -dw 1.1e-9 @@ -164,15 +162,15 @@ PO4-3 = PO4-3 -Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 -dw 0.612e-9 F- = F- - -gamma 3.5 0 + -gamma 3.5 0 -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 -viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586 - -dw 1.46e-9 11 4.659 -0.176 1e-9 + -dw 1.46e-9 -36 4.352 Br- = Br- -gamma 3.0 0 -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 -viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.820 - -dw 2.01e-9 121 5.939 -2.588 1e-9 + -dw 2.01e-9 139 2.94 0 1.304 Zn+2 = Zn+2 -gamma 5.0 0 -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 @@ -206,10 +204,10 @@ H2Sg = H2Sg # H2S # aqueous species H2O = OH- + H+ -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 - -gamma 3.5 0 + -gamma 3.5 0 -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 -viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH - -dw 5.27e-9 470 1.837 0.4096 0.3330 + -dw 5.27e-9 478 0.8695 2 H2O = O2 + 4 H+ + 4 e- -log_k -86.08 -delta_h 134.79 kcal @@ -226,13 +224,12 @@ H+ + Cl- = HCl -gamma 0 0.4256 -viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223 CO3-2 + H+ = HCO3- - -log_k 10.329; -delta_h -3.561 kcal + -log_k 10.329; -delta_h -3.561 kcal -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 - -gamma 5.4 0 - -Vm 6.64 4.47 7.27 -4.78 1.51 0 -2.91 202 3.33e-2 0.895 - -viscosity -1 1.059 -1.32e-2 8.98e-2 3.10e-2 -0.974 0.986 - -dw 1.18e-9 -133 3.421 0.2629 1e-9 -10 - # -dw 1.18e-9 -216 3.397 -9.20e-2 -0.5492 -10 + -gamma 5.4 0 + -Vm 10.26 -2.92 -12.58 -0.241 2.23 0 -5.49 320 2.83e-2 1.144 + -viscosity -0.6 1.366 -1.216e-2 0e-2 3.139e-2 -1.135 1.253 + -dw 1.18e-9 -190 11.386 CO3-2 + 2 H+ = CO2 + H2O -log_k 16.681 -delta_h -5.738 kcal @@ -251,10 +248,11 @@ CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O -Vm .01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 -dw 1.85e-9 SO4-2 + H+ = HSO4- - -log_k 1.988; -delta_h 3.85 kcal + -log_k 1.988; -delta_h 3.85 kcal -analytic -56.889 0.006473 2307.9 19.8858 - -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 - -dw 1.2e-9 1027 25 1.681 1e-9 -10 # a (=25) * mu^1.681 + -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 + -viscosity 0.5 -6.97e-2 6.07e-2 1e-5 -0.1333 0.4865 0.7987 + -dw 1.22e-9 1000 15.0 2.861 HS- = S-2 + H+ -log_k -12.918 -delta_h 12.1 kcal @@ -309,11 +307,11 @@ AmmH+ = Amm + H+ # -gamma 2.5 0 # -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 AmmH+ + SO4-2 = AmmHSO4- - -gamma 6.0 -0.27 - -log_k 1.27; -delta_h 4.9 kcal - -Vm 10.45 0 -12.26 0 2.578 0 12.67 0 -2.60e-2 0.3516 - -viscosity 0.139 0 0 7.95e-3 2.73e-2 1.38 0.127 - -dw 1.35e-9 500 25 3 1e-9 -10 + -gamma 6.54 -0.08 + -log_k 1.106; -delta_h 4.30 kcal # 1.1311278E+01 kcal + -Vm 11.35 0 -7.6971 0 3.531 0 7.608 0 0 0.410 + -viscosity 0.424 -0.641 0.108 7.3e-3 -3.39e-2 1.724 0.758 + -dw 1.35e-9 500 12.50 3.0 H3BO3 = H2BO3- + H+ -log_k -9.24 -delta_h 3.224 kcal @@ -420,7 +418,7 @@ SO4-2 + MgSO4 = Mg(SO4)2-2 -analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC -Vm 27.34 -30 -26.79 0 1.75e-2 0 0.4148 -0.6003 0 0 -viscosity -6.34e-2 5e-4 -5.09e-2 0.1974 1.65e-2 1.568 0 - -dw 0.69e-9 -661 35 -0.7452 0.4817 -10 + -dw 0.99e-9 -200 17 4 1.1758 Mg+2 + PO4-3 = MgPO4- -log_k 6.589 -delta_h 3.10 kcal @@ -439,26 +437,19 @@ Mg+2 + F- = MgF+ -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt Na+ + OH- = NaOH -log_k -10 # remove this complex -# Na+ + CO3-2 = NaCO3- # the CO3-2 cmplx is not necessary for the SC - # -log_k 1.27 - # -delta_h 8.91 kcal - # -dw 1.2e-9 -400 1e-10 1e-10 - # -Vm 3.812 0.196 20.0 -9.60 3.02 1e-5 2.65 0 2.54e-2 1 - # -viscosity 0.104 -1.65 0.169 8.66e-2 2.60e-2 1.76 -0.90 Na+ + HCO3- = NaHCO3 - -log_k -0.18; -delta_h 23 kJ - # -analytical_expression 0.1 -6.111e-3 -1600 2.794 # optimized with data in Appelo, 2015, Appl. Geochem. 55, 6271. - -gamma 0 0.23 - -Vm 11.58 0 0 0 1.894 - -viscosity 1 -1.035 -4.78e-2 0.274 -6.27e-2 -4.17e-2 1.0 - -dw 6.73e-10 -400 1e-10 1e-10 + -log_k -0.06; -delta_h 23 kJ + -gamma 0 0.1 + -Vm 7.95 0 0 0 0.609 + -viscosity -4e-2 -2.717 1.67e-5 + -dw 6.73e-10 Na+ + SO4-2 = NaSO4- - -gamma 5.5 0 + -gamma 5.5 0 -log_k 0.6; -delta_h -14.4 kJ -analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC -Vm 1e-5 20.45 0 -3.75 2.433 0 6.106 0 -1.05e-2 0.6604 -viscosity -1.045 1.215 2.32e-4 4.82e-2 2.67e-2 1.634 0 - -dw 0.85e-9 -100 35 2.643 0.4323 -10 + -dw 1.13e-9 -98 13.13 0.627 0.6047 Na+ + HPO4-2 = NaHPO4- -log_k 0.29 -gamma 5.4 0 @@ -466,13 +457,18 @@ Na+ + HPO4-2 = NaHPO4- Na+ + F- = NaF -log_k -0.24 -Vm 2.7483 -1.0708 6.1709 -2.7347 -.030 # supcrt +K+ + HCO3- = KHCO3 + -log_k -0.35; -delta_h 12 kJ + -gamma 0 9.4e-3 + -Vm 9.48 0 0 0 -0.542 + -viscosity 0.7 -1.289 9e-2 K+ + SO4-2 = KSO4- -gamma 5.4 0.19 -log_k 0.6; -delta_h -10.4 kJ -analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC -Vm 1e-5 -30 -113.5 21.88 1.5 0 114.0 0 -0.1241 2.281e-2 -viscosity -0.4572 0.7833 7e-4 -1.014 4.60e-3 0.5757 -0.224 - -dw 0.52e-9 300 35 1.110 0.8 -10 + -dw 0.85e-9 200 10.66 0 1.80 K+ + HPO4-2 = KHPO4- -log_k 0.29 -gamma 5.4 0 @@ -1588,6 +1584,192 @@ Quartz 50 SAVE moles * TIME -end +#INCLUDE$ \phreeqc\database\kinetic_rates.dat +# Loads subroutines for calculating mineral dissolution rates compiled by Palandri and Kharaka (2004), Sverdrup et al. (2019), and Hermanska et al., 2022, 2023. +# Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters. + + # The data are entered in a KINETICS block with -parms, the 'parms' are stored in memory by the RATES block, and used by Calc_value("name"). + # For example: + + # KINETICS 1 + # Albite_PK + # -formula NaAlSi3O8 + + # # parms affinity_factor m^2/mol roughness, lgkH e_H nH, lgkH2O e_H2O, lgkOH e_OH nOH + # # parm number 1 2 3, 4 5 6, 7 8, 9 10 11 + + # -parms 0 1 1, -10.16 65.0 0.457, -12.56 69.8, -15.60 71.0 -0.572 # parms 4-11 from TABLE 13 + + # In the RATES block, the parms are stored in memory (put(parm(i), -99, i)), and retrieved by the subroutine calc_value("Palandri_rate"), as e.g. roughness = get(-99, 3). + + # RATES + # Albite_PK # Palandri and Kharaka, 2004 + # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END + # 20 put(affinity, -99, 1) # store number in memory + # 30 for i = 2 to 11 : put(parm(i), -99, i) : next i + # 40 SAVE calc_value("Palandri_rate") + # -end + +# For an example file using the rates, see: kinetic_rates.phr from https://www.hydrochemistry.eu/exmpls/kin_silicates.html + +# References +# Palandri, J.L. and Kharaka, J.K. (2004). A compilation of rate parameters of water-mineral interaction kinetics for application to geochemical modeling. USGS Open-File Report 2004-1068. +# Sverdrup, H.U., Oelkers, E., Erlandsson Lampa, M., Belyazid, S., Kurz, D. and Akselsson, C. (2019). Reviews and Syntheses: weathering of silicate minerals in soils and watersheds: parameterization of the weathering kinetics module in the PROFILE and ForSAFE models. Biogeosciences Discuss. 1-58. +# Hermansk, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2022. A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology, 597, p.120807 +# Hermansk, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2023. A comprehensive and consistent mineral dissolution rate database: Part II: Secondary silicate minerals. Chemical Geology, p.121632. +# Subroutines for calculating mineral dissolution rates from compilations by Palandri and Kharaka (2004), Sverdrup et al. (2019), and Hermanska et al., 2022, 2023. +# Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters. + # The data are entered in a KINETICS block with -parms. For example for the Albite rate of Palandri and Kharaka, Table 13: + + # KINETICS 1 + # Albite_PK + # -formula NaAlSi3O8 + + # # parms affinity_factor m^2/mol roughness, lgkH e_H nH, lgkH2O e_H2O, lgkOH e_OH nOH + # # parm number 1 2 3, 4 5 6, 7 8, 9 10 11 + + # -parms 0 1 1, -10.16 65.0 0.457, -12.56 69.8, -15.60 71.0 -0.572 # parms 4-11 from TABLE 13 + + # In the RATES block, they are stored in memory, and retrieved by the subroutine calc_value("Palandri_rate"). + + # RATES + # Albite_PK # Palandri and Kharaka, 2004 + # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END + # 20 put(affinity, -99, 1) # store value in memory + # 30 for i = 2 to 11 : put(parm(i), -99, i) : next i + # 40 SAVE calc_value("Palandri_rate") + # -end + +# For an example file using the rates, see: kinetic_rates.phr in https://www.hydrochemistry.eu/exmpls/kin_silicates.html + +# References +# Palandri, J.L. and Kharaka, J.K. (2004). A compilation of rate parameters of water-mineral interaction kinetics for application to geochemical modeling. USGS Open-File Report 2004-1068. +# Sverdrup, H.U., Oelkers, E., Erlandsson Lampa, M., Belyazid, S., Kurz, D. and Akselsson, C. (2019). Reviews and Syntheses: weathering of silicate minerals in soils and watersheds: parameterization of the weathering kinetics module in the PROFILE and ForSAFE models. Biogeosciences Discuss. 1-58. +# Hermansk, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2022. A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology, 597, p.120807 +# Hermansk, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2023. A comprehensive and consistent mineral dissolution rate database: Part II: Secondary silicate minerals. Chemical Geology, p.121632. + +CALCULATE_VALUES +Palandri_rate +# in KINETICS, define 11 parms: +# affinity_factor m^2/mol roughness, lgkH e_H nH, lgkH2O e_H2O, lgkOH e_OH nOH +# parm number 1 2 3, 4 5 6, 7 8, 9 10 11 +10 affinity = get(-99, 1) # retrieve number from memory +20 +30 REM # specific area m2/mol, surface roughness +40 sp_area = get(-99, 2) : roughness = get(-99, 3) +50 +60 REM # temperature factor, gas constant +70 dif_temp = 1 / TK - 1 / 298 : R = 2.303 * 8.314e-3 : dT_R = dif_temp / R +80 +90 REM # rate by H+ +100 lgk_H = get(-99, 4) : e_H = get(-99, 5) : nH = get(-99, 6) +110 rate_H = 10^(lgk_H - e_H * dT_R) * ACT("H+")^nH +120 +130 REM # rate by hydrolysis +140 lgk_H2O = get(-99, 7) : e_H2O = get(-99, 8) +150 rate_H2O = 10^(lgk_H2O - e_H2O * dT_R) +160 +170 REM # rate by OH- +180 lgk_OH = get(-99, 9) : e_OH = get(-99, 10) : nOH = get(-99, 11) +190 rate_OH = 10^(lgk_OH - e_OH * dT_R) * ACT("H+")^nOH +200 +210 rate = rate_H + rate_H2O + rate_OH +220 area = sp_area * M0 * (M / M0)^0.67 +230 +240 rate = area * roughness * rate * affinity +250 SAVE rate * TIME +-end + +Sverdrup_rate +# in KINETICS, define 34 parms: +# affinity m^2/mol roughness, temperature_factors (TABLE 4): e_H e_H2O e_CO2 e_OA e_OH,\ +# (TABLE 3): pkH nH yAl CAl xBC CBC, pKH2O yAl CAl xBC CBC zSi CSi, pKCO2 nCO2 pkOrg nOrg COrg, pkOH wOH yAl CAl xBC CBC zSi CSi +10 affinity = get(-99, 1) +20 +30 REM # specific area m2/mol, surface roughness +40 sp_area = get(-99, 2) : roughness = get(-99, 3) +50 +60 REM # temperature factors +70 dif_temp = 1 / TK - 1 / 281 +80 e_H = get(-99, 4) : e_H2O = get(-99, 5) : e_CO2 = get(-99, 6) : e_OA = get(-99, 7) : e_OH = get(-99, 8) +90 +100 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +110 aAl = act("Al+3") +120 aSi = act("H4SiO4") +130 R = tot("OrganicMatter") +140 +150 REM # rate by H+ +160 pkH = get(-99, 9) : nH = get(-99, 10) : yAl = get(-99, 11) : CAl = get(-99, 12) : xBC = get(-99, 13) : CBC = get(-99, 14) +170 pk_H = pkH - 3 + e_H * dif_temp +180 CAl = CAl * 1e-6 +190 CBC = CBC * 1e-6 +200 rate_H = 10^-pk_H * ACT("H+")^nH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC) +210 +220 REM # rate by hydrolysis +230 pkH2O = get(-99, 15) : yAl = get(-99, 16) : CAl = get(-99, 17) : xBC = get(-99, 18) : CBC = get(-99, 19) : zSi = get(-99, 20) : CSi = get(-99, 21) +240 CAl = CAl * 1e-6 +250 CBC = CBC * 1e-6 +260 CSi = CSi * 1e-6 +270 pk_H2O = pkH2O - 3 + e_H2O * dif_temp +280 rate_H2O = 10^-pk_H2O / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi) +290 +300 REM # rate by CO2 +310 pKCO2 = get(-99, 22) : nCO2 = get(-99, 23) +320 pk_CO2 = pkCO2 - 3 + e_CO2 * dif_temp +330 rate_CO2 = 10^-pk_CO2 * SR("CO2(g)")^nCO2 +340 +350 REM # rate by Organic Acids +360 pkOrg = get(-99, 24) : nOrg = get(-99, 25) : COrg = get(-99, 26) +370 COrg = COrg * 1e-6 +380 pk_Org = pkOrg - 3 + e_OA * dif_temp +390 rate_Org = 10^-pk_Org * (R / (1 + R / COrg))^nOrg +400 +410 REM # rate by OH- +420 pkOH = get(-99, 27) : wOH = get(-99, 28) : yAl = get(-99, 29) : CAl = get(-99, 30) : xBC = get(-99, 31) : CBC = get(-99, 32) : zSi = get(-99, 33) : CSi = get(-99, 34) +430 CAl = CAl * 1e-6 +440 CBC = CBC * 1e-6 +450 CSi = CSi * 1e-6 +460 pk_OH = pkOH - 3 + e_OH * dif_temp +470 rate_OH = 10^-pk_OH * ACT("OH-")^wOH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi)# : print rate_OH +480 +490 rate = rate_H + rate_H2O + rate_CO2 + rate_Org + rate_OH +500 area = sp_area * M0 * (M / M0)^0.67 +510 +520 rate = roughness * area * rate * affinity +530 SAVE rate * TIME +-end + +Hermanska_rate +# in KINETICS, define 14 parms: +# parms affinity m^2/mol roughness, (TABLE 2): (acid)logk25 Aa Ea na (neutral)logk25 Ab Eb (basic)logk25 Ac Ec nc +# (Note that logk25 values are not used, they were transformed to A's.) +10 affinity = get(-99, 1) # retrieve number from memory +20 +30 REM # specific area m2/mol, surface roughness +40 sp_area = get(-99, 2) : roughness = get(-99, 3) +50 +60 REM # gas constant * Tk, act("H+") +70 RT = 8.314e-3 * TK : aH = act("H+") +80 +90 REM # rate by H+ +100 lgk_H = get(-99, 4) : Aa = get(-99, 5) : e_H = get(-99, 6) : nH = get(-99, 7) +110 rate_H = Aa * exp(- e_H / RT) * aH^nH +120 +130 REM # rate by hydrolysis +140 lgk_H2O = get(-99, 8) : Ab = get(-99, 9) : e_H2O = get(-99, 10) +150 rate_H2O = Ab * exp(- e_H2O / RT) +160 +170 REM # rate by OH- +180 lgk_OH = get(-99, 11) : Ac = get(-99, 12) : e_OH = get(-99, 13) : nOH = get(-99, 14) +190 rate_OH = Ac * exp(- e_OH / RT) * aH^nOH +200 +210 rate = rate_H + rate_H2O + rate_OH +220 area = sp_area * M0 * (M / M0)^0.67 +230 +240 rate = area * roughness * rate * affinity +250 SAVE rate * TIME +-end + ########### #K-feldspar ########### From bc1f8f86b2a9a9490b0db2a6bff3c5b77f562f57 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Fri, 15 Mar 2024 15:16:12 -0600 Subject: [PATCH 15/57] Tony's changes Mar 15, 2024 --- phreeqc.dat | 340 ++++++++++++++++++++++++++++++++++++++++------------ 1 file changed, 261 insertions(+), 79 deletions(-) diff --git a/phreeqc.dat b/phreeqc.dat index 061817a3..d86c7aad 100644 --- a/phreeqc.dat +++ b/phreeqc.dat @@ -1,4 +1,3 @@ -# with Falkenhage, a in ka from change in vm with T, P, I # PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on: # diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. # Details are given at the end of this file. @@ -62,59 +61,58 @@ Ntg Ntg 0 Ntg 28.0134 # N2 gas SOLUTION_SPECIES H+ = H+ - -gamma 9.0 0 + -gamma 9.0 0 -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 # for viscosity parameters see ref. 4 - -dw 9.31e-9 742 15.0 1 2.353 24.01 # The dw parameters are defined in ref. 3. + -dw 9.31e-9 838 16.315 0.809 2.376 24.01 # The dw parameters are defined in ref. 3. # Dw(25 C) dw_T a a2 visc a3 -# Dw(TK) = 9.31e-9 * exp(742 / TK - 742 / 298.15) * viscos_0_25 / viscos_0_tc * (viscos_0_tc / viscos)^2.353 +# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc * (viscos_0_tc / viscos)^2.353 # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024 -# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0) / 5.2)^a2 * mu^0.5 (a3 = 5.2 = default, can be changed) in Falkenhagen's eqn. -# a3 = -10 ? ka = DH_B * a * mu^a2 in Falkenhagen's eqn. (Define a3 = -10), in CO3-2 and HCO3-, SO4-2 + cplxs -# -5 < a3 < 5 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) +# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. +# a3 = -10 ? ka = DH_B * a * mu^a2 (Define a3 = -10) (not used in this database.) +# -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database) e- = e- H2O = H2O -dw 2.299e-9 -254 # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence Li+ = Li+ - -gamma 6.0 0 # The apparent volume parameters for Vm are defined in ref. 1 & 2 + -gamma 6.0 0 # The apparent volume parameters are defined in ref. 1 & 2 -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138 -viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl - -dw 1.03e-9 -23 4.063 5.488 3.0 + -dw 1.03e-9 -14 4.03 0.8341 1.679 Na+ = Na+ - -gamma 4.0 0.075 - -gamma 4.08 0.082 # halite solubility + -gamma 4.0 0.075 + -gamma 4.08 0.082 # halite solubility -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 -# for calculating densities (rho) when I > 3... - # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 + # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 # for densities (rho) when I > 3. -viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062 - -dw 1.33e-9 -121 4.383 -2.798 0.6215 + -dw 1.33e-9 75 3.627 0 0.7037 K+ = K+ - -gamma 3.5 0.015 + -gamma 3.5 0.015 -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 -viscosity 0.116 -0.191 1.52e-2 1.40e-2 2.59e-2 0.9028 - -dw 1.96e-9 252 3.054 1.729 0.4706 + -dw 1.96e-9 254 3.484 0 0.1964 Mg+2 = Mg+2 - -gamma 5.5 0.20 + -gamma 5.5 0.20 -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 - -dw 0.705e-9 35 11.92 -2.922 0.9631 + -dw 0.705e-9 -4 5.569 0 1.047 Ca+2 = Ca+2 - -gamma 5.0 0.1650 - -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 + -gamma 5.0 0.1650 + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.30 # ref. 4, CaCl2 < 6 M - -dw 0.792e-9 -198 11.80 -2.745 0.9735 + -dw 0.792e-9 34 5.411 0 1.046 Sr+2 = Sr+2 - -gamma 5.260 0.121 + -gamma 5.260 0.121 -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 - -dw 0.794e-9 66 25 -2.336 3.0 + -dw 0.794e-9 160 0.680 0.767 1e-9 0.912 Ba+2 = Ba+2 - -gamma 5.0 0 - -gamma 4.0 0.153 # Barite solubility + -gamma 5.0 0 + -gamma 4.0 0.153 # Barite solubility -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768 - -dw 0.848e-9 -47 22.67 -2.543 3.0 + -dw 0.848e-9 174 10.53 0 3.0 Fe+2 = Fe+2 -gamma 6.0 0 -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 @@ -131,31 +129,31 @@ H4SiO4 = H4SiO4 -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 -dw 1.10e-9 Cl- = Cl- - -gamma 3.5 0.015 - -gamma 3.63 0.017 # cf. pitzer.dat + -gamma 3.5 0.015 + -gamma 3.63 0.017 # cf. pitzer.dat -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 - -viscosity 0 0 0 0 0 0 1 # the reference solute - -dw 2.033e-9 164 3.214 0.6814 0.7554 + -viscosity 0 0 0 0 0 0 1 # the reference solute + -dw 2.033e-9 216 3.160 0.2071 0.7432 CO3-2 = CO3-2 - -gamma 5.4 0 - -Vm 5.65 -0.413 4.32e-2 -5.68 5.56 0 -0.97 150 -7.3e-3 0.866 - -viscosity -0.307 0.461 6.91e-3 2.6e-4 -2.02e-2 1.666 -2.215 - -dw 0.955e-9 -21 4.372 0.4288 0.7542 -10 + -gamma 5.4 0 + -Vm 6.09 -2.78 -0.405 -5.30 5.02 0 0.169 101 -1.38e-2 0.9316 + -viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147 + -dw 0.955e-9 -103 2.246 7.13e-2 0.3686 SO4-2 = SO4-2 -gamma 5.0 -0.04 -Vm -7.77 43.17 141.1 -42.45 3.794 1.40e-2 0 100.9 -5.713e-2 1.011e-4 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC -viscosity -0.7887 0.813 1.86e-3 1.27e-3 -1.38e-2 4.668 -9.86e-2 - -dw 1.07e-9 -3 35 0.3063 1e-9 -10 + -dw 1.07e-9 -109 17 NO3- = NO3- - -gamma 3.0 0 + -gamma 3.0 0 -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 -viscosity 8.37e-2 -0.458 1.54e-2 0.340 1.79e-2 5.02e-2 0.7381 - -dw 1.90e-9 150 1.281 0.3876 1e-9 -10 + -dw 1.90e-9 104 1.11 #AmmH+ = AmmH+ -# -gamma 2.5 0 -# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 +# -gamma 2.5 0 +# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 # -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 -# -dw 1.98e-9 -81 6.274 -4.118 -0.270 +# -dw 1.98e-9 178 3.747 0 1.220 H3BO3 = H3BO3 -Vm 7.0643 8.8547 3.5844 -3.1451 -0.20 # supcrt -dw 1.1e-9 @@ -164,15 +162,15 @@ PO4-3 = PO4-3 -Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 -dw 0.612e-9 F- = F- - -gamma 3.5 0 + -gamma 3.5 0 -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 -viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586 - -dw 1.46e-9 11 4.659 -0.176 1e-9 + -dw 1.46e-9 -36 4.352 Br- = Br- -gamma 3.0 0 -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 -viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.820 - -dw 2.01e-9 121 5.939 -2.588 1e-9 + -dw 2.01e-9 139 2.94 0 1.304 Zn+2 = Zn+2 -gamma 5.0 0 -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 @@ -206,10 +204,10 @@ H2Sg = H2Sg # H2S # aqueous species H2O = OH- + H+ -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 - -gamma 3.5 0 + -gamma 3.5 0 -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 -viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH - -dw 5.27e-9 470 1.837 0.4096 0.3330 + -dw 5.27e-9 478 0.8695 2 H2O = O2 + 4 H+ + 4 e- -log_k -86.08 -delta_h 134.79 kcal @@ -226,13 +224,12 @@ H+ + Cl- = HCl -gamma 0 0.4256 -viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223 CO3-2 + H+ = HCO3- - -log_k 10.329; -delta_h -3.561 kcal + -log_k 10.329; -delta_h -3.561 kcal -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 - -gamma 5.4 0 - -Vm 6.64 4.47 7.27 -4.78 1.51 0 -2.91 202 3.33e-2 0.895 - -viscosity -1 1.059 -1.32e-2 8.98e-2 3.10e-2 -0.974 0.986 - -dw 1.18e-9 -133 3.421 0.2629 1e-9 -10 - # -dw 1.18e-9 -216 3.397 -9.20e-2 -0.5492 -10 + -gamma 5.4 0 + -Vm 10.26 -2.92 -12.58 -0.241 2.23 0 -5.49 320 2.83e-2 1.144 + -viscosity -0.6 1.366 -1.216e-2 0e-2 3.139e-2 -1.135 1.253 + -dw 1.18e-9 -190 11.386 CO3-2 + 2 H+ = CO2 + H2O -log_k 16.681 -delta_h -5.738 kcal @@ -251,10 +248,11 @@ CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O -Vm .01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 -dw 1.85e-9 SO4-2 + H+ = HSO4- - -log_k 1.988; -delta_h 3.85 kcal + -log_k 1.988; -delta_h 3.85 kcal -analytic -56.889 0.006473 2307.9 19.8858 - -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 - -dw 1.2e-9 1027 25 1.681 1e-9 -10 # a (=25) * mu^1.681 + -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 + -viscosity 0.5 -6.97e-2 6.07e-2 1e-5 -0.1333 0.4865 0.7987 + -dw 1.22e-9 1000 15.0 2.861 HS- = S-2 + H+ -log_k -12.918 -delta_h 12.1 kcal @@ -296,14 +294,15 @@ NO3- + 2 H+ + 2 e- = NO2- + H2O -delta_h -312.130 kcal -Vm 7 # Pray et al., 1952, IEC 44. 1146 -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 -#AmmH+ = Amm + H+ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O -log_k 119.077 -delta_h -187.055 kcal - -gamma 2.5 0 - -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 + -gamma 2.5 0 + -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 - -dw 1.98e-9 -81 6.274 -4.118 -0.270 + -dw 1.98e-9 178 3.747 0 1.220 + +#AmmH+ = Amm + H+ NH4+ = NH3 + H+ -log_k -9.252 -delta_h 12.48 kcal @@ -318,11 +317,10 @@ NH4+ = NH3 + H+ # -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 #AmmH+ + SO4-2 = AmmHSO4- NH4+ + SO4-2 = NH4SO4- - -gamma 6.0 -0.27 - -log_k 1.27; -delta_h 4.9 kcal - -Vm 10.45 0 -12.26 0 2.578 0 12.67 0 -2.60e-2 0.3516 - -viscosity 0.139 0 0 7.95e-3 2.73e-2 1.38 0.127 - -dw 1.35e-9 500 25 3 1e-9 -10 + -log_k 1.106; -delta_h 4.30 kcal # 1.1311278E+01 kcal + -Vm 11.35 0 -7.6971 0 3.531 0 7.608 0 0 0.410 + -viscosity 0.424 -0.641 0.108 7.3e-3 -3.39e-2 1.724 0.758 + -dw 1.35e-9 500 12.50 3.0 H3BO3 = H2BO3- + H+ -log_k -9.24 -delta_h 3.224 kcal @@ -429,7 +427,7 @@ SO4-2 + MgSO4 = Mg(SO4)2-2 -analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC -Vm 27.34 -30 -26.79 0 1.75e-2 0 0.4148 -0.6003 0 0 -viscosity -6.34e-2 5e-4 -5.09e-2 0.1974 1.65e-2 1.568 0 - -dw 0.69e-9 -661 35 -0.7452 0.4817 -10 + -dw 0.99e-9 -200 17 4 1.1758 Mg+2 + PO4-3 = MgPO4- -log_k 6.589 -delta_h 3.10 kcal @@ -448,26 +446,19 @@ Mg+2 + F- = MgF+ -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt Na+ + OH- = NaOH -log_k -10 # remove this complex -# Na+ + CO3-2 = NaCO3- # the CO3-2 cmplx is not necessary for the SC - # -log_k 1.27 - # -delta_h 8.91 kcal - # -dw 1.2e-9 -400 1e-10 1e-10 - # -Vm 3.812 0.196 20.0 -9.60 3.02 1e-5 2.65 0 2.54e-2 1 - # -viscosity 0.104 -1.65 0.169 8.66e-2 2.60e-2 1.76 -0.90 Na+ + HCO3- = NaHCO3 - -log_k -0.18; -delta_h 23 kJ - # -analytical_expression 0.1 -6.111e-3 -1600 2.794 # optimized with data in Appelo, 2015, Appl. Geochem. 55, 6271. - -gamma 0 0.23 - -Vm 11.58 0 0 0 1.894 - -viscosity 1 -1.035 -4.78e-2 0.274 -6.27e-2 -4.17e-2 1.0 - -dw 6.73e-10 -400 1e-10 1e-10 + -log_k -0.06; -delta_h 23 kJ + -gamma 0 0.1 + -Vm 7.95 0 0 0 0.609 + -viscosity -4e-2 -2.717 1.67e-5 + -dw 6.73e-10 Na+ + SO4-2 = NaSO4- - -gamma 5.5 0 + -gamma 5.5 0 -log_k 0.6; -delta_h -14.4 kJ -analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC -Vm 1e-5 20.45 0 -3.75 2.433 0 6.106 0 -1.05e-2 0.6604 -viscosity -1.045 1.215 2.32e-4 4.82e-2 2.67e-2 1.634 0 - -dw 0.85e-9 -100 35 2.643 0.4323 -10 + -dw 1.13e-9 -98 13.13 0.627 0.6047 Na+ + HPO4-2 = NaHPO4- -log_k 0.29 -gamma 5.4 0 @@ -475,13 +466,18 @@ Na+ + HPO4-2 = NaHPO4- Na+ + F- = NaF -log_k -0.24 -Vm 2.7483 -1.0708 6.1709 -2.7347 -.030 # supcrt +K+ + HCO3- = KHCO3 + -log_k -0.35; -delta_h 12 kJ + -gamma 0 9.4e-3 + -Vm 9.48 0 0 0 -0.542 + -viscosity 0.7 -1.289 9e-2 K+ + SO4-2 = KSO4- -gamma 5.4 0.19 -log_k 0.6; -delta_h -10.4 kJ -analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC -Vm 1e-5 -30 -113.5 21.88 1.5 0 114.0 0 -0.1241 2.281e-2 -viscosity -0.4572 0.7833 7e-4 -1.014 4.60e-3 0.5757 -0.224 - -dw 0.52e-9 300 35 1.110 0.8 -10 + -dw 0.85e-9 200 10.66 0 1.80 K+ + HPO4-2 = KHPO4- -log_k 0.29 -gamma 5.4 0 @@ -1600,6 +1596,192 @@ Quartz 50 SAVE moles * TIME -end +#INCLUDE$ \phreeqc\database\kinetic_rates.dat +# Loads subroutines for calculating mineral dissolution rates compiled by Palandri and Kharaka (2004), Sverdrup et al. (2019), and Hermanska et al., 2022, 2023. +# Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters. + + # The data are entered in a KINETICS block with -parms, the 'parms' are stored in memory by the RATES block, and used by Calc_value("name"). + # For example: + + # KINETICS 1 + # Albite_PK + # -formula NaAlSi3O8 + + # # parms affinity_factor m^2/mol roughness, lgkH e_H nH, lgkH2O e_H2O, lgkOH e_OH nOH + # # parm number 1 2 3, 4 5 6, 7 8, 9 10 11 + + # -parms 0 1 1, -10.16 65.0 0.457, -12.56 69.8, -15.60 71.0 -0.572 # parms 4-11 from TABLE 13 + + # In the RATES block, the parms are stored in memory (put(parm(i), -99, i)), and retrieved by the subroutine calc_value("Palandri_rate"), as e.g. roughness = get(-99, 3). + + # RATES + # Albite_PK # Palandri and Kharaka, 2004 + # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END + # 20 put(affinity, -99, 1) # store number in memory + # 30 for i = 2 to 11 : put(parm(i), -99, i) : next i + # 40 SAVE calc_value("Palandri_rate") + # -end + +# For an example file using the rates, see: kinetic_rates.phr from https://www.hydrochemistry.eu/exmpls/kin_silicates.html + +# References +# Palandri, J.L. and Kharaka, J.K. (2004). A compilation of rate parameters of water-mineral interaction kinetics for application to geochemical modeling. USGS Open-File Report 2004-1068. +# Sverdrup, H.U., Oelkers, E., Erlandsson Lampa, M., Belyazid, S., Kurz, D. and Akselsson, C. (2019). Reviews and Syntheses: weathering of silicate minerals in soils and watersheds: parameterization of the weathering kinetics module in the PROFILE and ForSAFE models. Biogeosciences Discuss. 1-58. +# Hermansk, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2022. A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology, 597, p.120807 +# Hermansk, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2023. A comprehensive and consistent mineral dissolution rate database: Part II: Secondary silicate minerals. Chemical Geology, p.121632. +# Subroutines for calculating mineral dissolution rates from compilations by Palandri and Kharaka (2004), Sverdrup et al. (2019), and Hermanska et al., 2022, 2023. +# Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters. + # The data are entered in a KINETICS block with -parms. For example for the Albite rate of Palandri and Kharaka, Table 13: + + # KINETICS 1 + # Albite_PK + # -formula NaAlSi3O8 + + # # parms affinity_factor m^2/mol roughness, lgkH e_H nH, lgkH2O e_H2O, lgkOH e_OH nOH + # # parm number 1 2 3, 4 5 6, 7 8, 9 10 11 + + # -parms 0 1 1, -10.16 65.0 0.457, -12.56 69.8, -15.60 71.0 -0.572 # parms 4-11 from TABLE 13 + + # In the RATES block, they are stored in memory, and retrieved by the subroutine calc_value("Palandri_rate"). + + # RATES + # Albite_PK # Palandri and Kharaka, 2004 + # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END + # 20 put(affinity, -99, 1) # store value in memory + # 30 for i = 2 to 11 : put(parm(i), -99, i) : next i + # 40 SAVE calc_value("Palandri_rate") + # -end + +# For an example file using the rates, see: kinetic_rates.phr in https://www.hydrochemistry.eu/exmpls/kin_silicates.html + +# References +# Palandri, J.L. and Kharaka, J.K. (2004). A compilation of rate parameters of water-mineral interaction kinetics for application to geochemical modeling. USGS Open-File Report 2004-1068. +# Sverdrup, H.U., Oelkers, E., Erlandsson Lampa, M., Belyazid, S., Kurz, D. and Akselsson, C. (2019). Reviews and Syntheses: weathering of silicate minerals in soils and watersheds: parameterization of the weathering kinetics module in the PROFILE and ForSAFE models. Biogeosciences Discuss. 1-58. +# Hermansk, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2022. A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology, 597, p.120807 +# Hermansk, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2023. A comprehensive and consistent mineral dissolution rate database: Part II: Secondary silicate minerals. Chemical Geology, p.121632. + +CALCULATE_VALUES +Palandri_rate +# in KINETICS, define 11 parms: +# affinity_factor m^2/mol roughness, lgkH e_H nH, lgkH2O e_H2O, lgkOH e_OH nOH +# parm number 1 2 3, 4 5 6, 7 8, 9 10 11 +10 affinity = get(-99, 1) # retrieve number from memory +20 +30 REM # specific area m2/mol, surface roughness +40 sp_area = get(-99, 2) : roughness = get(-99, 3) +50 +60 REM # temperature factor, gas constant +70 dif_temp = 1 / TK - 1 / 298 : R = 2.303 * 8.314e-3 : dT_R = dif_temp / R +80 +90 REM # rate by H+ +100 lgk_H = get(-99, 4) : e_H = get(-99, 5) : nH = get(-99, 6) +110 rate_H = 10^(lgk_H - e_H * dT_R) * ACT("H+")^nH +120 +130 REM # rate by hydrolysis +140 lgk_H2O = get(-99, 7) : e_H2O = get(-99, 8) +150 rate_H2O = 10^(lgk_H2O - e_H2O * dT_R) +160 +170 REM # rate by OH- +180 lgk_OH = get(-99, 9) : e_OH = get(-99, 10) : nOH = get(-99, 11) +190 rate_OH = 10^(lgk_OH - e_OH * dT_R) * ACT("H+")^nOH +200 +210 rate = rate_H + rate_H2O + rate_OH +220 area = sp_area * M0 * (M / M0)^0.67 +230 +240 rate = area * roughness * rate * affinity +250 SAVE rate * TIME +-end + +Sverdrup_rate +# in KINETICS, define 34 parms: +# affinity m^2/mol roughness, temperature_factors (TABLE 4): e_H e_H2O e_CO2 e_OA e_OH,\ +# (TABLE 3): pkH nH yAl CAl xBC CBC, pKH2O yAl CAl xBC CBC zSi CSi, pKCO2 nCO2 pkOrg nOrg COrg, pkOH wOH yAl CAl xBC CBC zSi CSi +10 affinity = get(-99, 1) +20 +30 REM # specific area m2/mol, surface roughness +40 sp_area = get(-99, 2) : roughness = get(-99, 3) +50 +60 REM # temperature factors +70 dif_temp = 1 / TK - 1 / 281 +80 e_H = get(-99, 4) : e_H2O = get(-99, 5) : e_CO2 = get(-99, 6) : e_OA = get(-99, 7) : e_OH = get(-99, 8) +90 +100 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +110 aAl = act("Al+3") +120 aSi = act("H4SiO4") +130 R = tot("OrganicMatter") +140 +150 REM # rate by H+ +160 pkH = get(-99, 9) : nH = get(-99, 10) : yAl = get(-99, 11) : CAl = get(-99, 12) : xBC = get(-99, 13) : CBC = get(-99, 14) +170 pk_H = pkH - 3 + e_H * dif_temp +180 CAl = CAl * 1e-6 +190 CBC = CBC * 1e-6 +200 rate_H = 10^-pk_H * ACT("H+")^nH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC) +210 +220 REM # rate by hydrolysis +230 pkH2O = get(-99, 15) : yAl = get(-99, 16) : CAl = get(-99, 17) : xBC = get(-99, 18) : CBC = get(-99, 19) : zSi = get(-99, 20) : CSi = get(-99, 21) +240 CAl = CAl * 1e-6 +250 CBC = CBC * 1e-6 +260 CSi = CSi * 1e-6 +270 pk_H2O = pkH2O - 3 + e_H2O * dif_temp +280 rate_H2O = 10^-pk_H2O / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi) +290 +300 REM # rate by CO2 +310 pKCO2 = get(-99, 22) : nCO2 = get(-99, 23) +320 pk_CO2 = pkCO2 - 3 + e_CO2 * dif_temp +330 rate_CO2 = 10^-pk_CO2 * SR("CO2(g)")^nCO2 +340 +350 REM # rate by Organic Acids +360 pkOrg = get(-99, 24) : nOrg = get(-99, 25) : COrg = get(-99, 26) +370 COrg = COrg * 1e-6 +380 pk_Org = pkOrg - 3 + e_OA * dif_temp +390 rate_Org = 10^-pk_Org * (R / (1 + R / COrg))^nOrg +400 +410 REM # rate by OH- +420 pkOH = get(-99, 27) : wOH = get(-99, 28) : yAl = get(-99, 29) : CAl = get(-99, 30) : xBC = get(-99, 31) : CBC = get(-99, 32) : zSi = get(-99, 33) : CSi = get(-99, 34) +430 CAl = CAl * 1e-6 +440 CBC = CBC * 1e-6 +450 CSi = CSi * 1e-6 +460 pk_OH = pkOH - 3 + e_OH * dif_temp +470 rate_OH = 10^-pk_OH * ACT("OH-")^wOH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi)# : print rate_OH +480 +490 rate = rate_H + rate_H2O + rate_CO2 + rate_Org + rate_OH +500 area = sp_area * M0 * (M / M0)^0.67 +510 +520 rate = roughness * area * rate * affinity +530 SAVE rate * TIME +-end + +Hermanska_rate +# in KINETICS, define 14 parms: +# parms affinity m^2/mol roughness, (TABLE 2): (acid)logk25 Aa Ea na (neutral)logk25 Ab Eb (basic)logk25 Ac Ec nc +# (Note that logk25 values are not used, they were transformed to A's.) +10 affinity = get(-99, 1) # retrieve number from memory +20 +30 REM # specific area m2/mol, surface roughness +40 sp_area = get(-99, 2) : roughness = get(-99, 3) +50 +60 REM # gas constant * Tk, act("H+") +70 RT = 8.314e-3 * TK : aH = act("H+") +80 +90 REM # rate by H+ +100 lgk_H = get(-99, 4) : Aa = get(-99, 5) : e_H = get(-99, 6) : nH = get(-99, 7) +110 rate_H = Aa * exp(- e_H / RT) * aH^nH +120 +130 REM # rate by hydrolysis +140 lgk_H2O = get(-99, 8) : Ab = get(-99, 9) : e_H2O = get(-99, 10) +150 rate_H2O = Ab * exp(- e_H2O / RT) +160 +170 REM # rate by OH- +180 lgk_OH = get(-99, 11) : Ac = get(-99, 12) : e_OH = get(-99, 13) : nOH = get(-99, 14) +190 rate_OH = Ac * exp(- e_OH / RT) * aH^nOH +200 +210 rate = rate_H + rate_H2O + rate_OH +220 area = sp_area * M0 * (M / M0)^0.67 +230 +240 rate = area * roughness * rate * affinity +250 SAVE rate * TIME +-end + ########### #K-feldspar ########### From 39130824b7146ae84d98998c961a2de0d2548fa8 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Fri, 15 Mar 2024 15:29:35 -0600 Subject: [PATCH 16/57] Tony's changes Mar 15, 2024 --- pitzer.dat | 68 ++++++++++++++++++++++++++---------------------------- 1 file changed, 33 insertions(+), 35 deletions(-) diff --git a/pitzer.dat b/pitzer.dat index 3de400ef..4d86d0da 100644 --- a/pitzer.dat +++ b/pitzer.dat @@ -36,47 +36,45 @@ Ntg Ntg 0 Ntg 28.0134 # N2 gas SOLUTION_SPECIES H+ = H+ -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 # for viscosity parameters see ref. 4 - -dw 9.31e-9 721 6.094 0.8090 3.161 24.01 # The dw parameters are defined in ref. 3. -# Dw(25 C) dw_T a a2 visc a3 -# Dw(TK) = 9.31e-9 * exp(721 / TK - 721 / 298.15) * viscos_0_25 / viscos_0_tc * (viscos_0_tc / viscos)^3.161 + -dw 9.31e-9 823 5.314 0 3.0 24.01 # The dw parameters are # Dw(TK) = 9.31e-9 * exp(823 / TK - 823 / 298.15) * viscos_0_25 / viscos_0_tc * (viscos_0_tc / viscos)^3.0 # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024 -# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0) / 5.2)^a2 * mu^0.5 (a3 = 5.2 = default, can be changed) in Falkenhagen's eqn. -# a3 = -10 ? ka = DH_B * a * mu^a2 in Falkenhagen's eqn. (Define a3 = -10), in CO3-2 and HCO3- +# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5 in DHO eqn. +# a3 = -10 ? ka = DH_B * a * mu^a2 in DHO. (Define a3 = -10.) # -5 < a3 < 5 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) e- = e- H2O = H2O -dw 2.299e-9 -254 Li+ = Li+ -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # The apparent volume parameters are defined in ref. 1 & 2. For Li+ additional data from Ellis, 1968, J. Chem. Soc. A, 1138 - -viscosity 0.162 -2.41e-2 3.91e-2 9.6e-4 6.3e-4 2.094 - -dw 1.03e-9 -3 4.050 5.511 3.0 + -viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl + -dw 1.03e-9 -14 4.03 0.8341 1.679 Na+ = Na+ -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # for calculating densities (rho) when I > 3... - # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 + # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 -viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062 - -dw 1.33e-9 -116 4.386 -2.808 0.6212 + -dw 1.33e-9 75 3.627 0 0.7037 K+ = K+ - -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 + -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 -viscosity 0.116 -0.191 1.52e-2 1.40e-2 2.59e-2 0.9028 - -dw 1.96e-9 258 3.048 1.746 0.4695 + -dw 1.96e-9 254 3.484 0 0.1964 Mg+2 = Mg+2 - -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 + -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 - -dw 0.705e-9 48 11.92 -2.921 0.9631 + -dw 0.705e-9 -4 5.569 0 1.047 Ca+2 = Ca+2 - -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2 + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2 -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.30 # ref. 4, CaCl2 < 6 M - -dw 0.792e-9 -196 11.80 -2.743 0.9738 + -dw 0.792e-9 34 5.411 0 1.046 Sr+2 = Sr+2 - -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 + -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 - -dw 0.794e-9 80 25 -2.335 3.0 + -dw 0.794e-9 160 0.680 0.767 1e-9 0.912 Ba+2 = Ba+2 -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 - -viscosity 0.339 -0.226 1.38e-2 3.06e-2 0 0.768 - -dw 0.848e-9 -35 22.78 -2.560 3.0 + -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768 + -dw 0.848e-9 174 10.53 0 3.0 Mn+2 = Mn+2 -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # ref. 2 -dw 0.688e-9 @@ -84,24 +82,24 @@ Fe+2 = Fe+2 -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 -dw 0.719e-9 Cl- = Cl- - -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 + -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 -viscosity 0 0 0 0 0 0 1 # the reference solute - -dw 2.033e-9 154 3.209 0.6865 0.7555 + -dw 2.033e-9 216 3.160 0.2071 0.7432 CO3-2 = CO3-2 -Vm 8.569 -10.40 -19.38 3e-4 4.61 0 2.99 0 -3.23e-2 0.872 - -viscosity -0.117 0.303 1.60e-2 4.4e-4 -2.85e-2 1.432 -2.01 - -dw 0.955e-9 17 4.219 0.3648 0.5628 -10 + -viscosity 0 0.296 3.63e-2 2e-4 -1.90e-2 1.881 -1.754 + -dw 0.955e-9 -60 2.257 0.1022 0.4136 SO4-2 = SO4-2 -Vm -7.77 43.17 141.1 -42.45 3.794 0.3377 -2.6556 352.2 1.647e-3 0.3786 -viscosity -1.11e-2 0.1534 1.72e-2 4.45e-4 2.03e-2 2.986 0.248 - -dw 1.07e-9 7 2.826 0.101 0.6919 + -dw 1.07e-9 -68 0.3946 0.9106 0.8941 B(OH)3 = B(OH)3 -Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt -dw 1.1e-9 Br- = Br- - -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 # ref. 2 + -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 -viscosity -1.16e-2 -5.23e-2 5.54e-2 1.22e-2 0.119 0.9969 0.818 - -dw 2.01e-9 117 5.941 -2.583 1e-9 + -dw 2.01e-9 139 2.949 0 1.321 H4SiO4 = H4SiO4 -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 -dw 1.10e-9 @@ -126,14 +124,13 @@ H2O = OH- + H+ -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 -viscosity -5.45e-2 0.142 1.45e-2 -3e-5 0 3.231 -1.791 # < 5 M Li,Na,KOH - -dw 5.27e-9 467 1.779 0.4280 0.3124 + -dw 5.27e-9 491 1.851 0 0.3256 CO3-2 + H+ = HCO3- - log_k 10.3393 - delta_h -3.561 kcal + log_k 10.3393; delta_h -3.561 kcal -analytic 107.8975 0.03252849 -5151.79 -38.92561 563713.9 -Vm 9.463 -2.49 -11.92 0 1.63 0 0 130 0 0.691 - -viscosity -1 1.34 -5.06e-3 1.29e-2 1.81e-2 -1.306 1.08 - -dw 1.18e-9 -133 3.421 0.2629 1e-9 -10 + -viscosity 0 0.633 7.2e-3 0 0 0 1.087 + -dw 1.18e-9 -108 9.955 0 1.4928 CO3-2 + 2 H+ = CO2 + H2O log_k 16.6767 delta_h -5.738 kcal @@ -141,10 +138,11 @@ CO3-2 + 2 H+ = CO2 + H2O -Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171 -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 SO4-2 + H+ = HSO4- - log_k 1.979; delta_h 4.91 kcal - -analytic -5.3585 0.0183412 557.2461 - -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 - -dw 1.10e-9 165 25 0 1e-9 # a * Vm correction + -log_k 1.988; -delta_h 3.85 kcal + -analytic -56.889 0.006473 2307.9 19.8858 + -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 + -viscosity 3.29e-2 -4.86e-2 0.409 1e-5 4.23e-2 1.069 0.7371 + -dw 0.731e-9 1e3 7.082 3.0 0.860 H2Sg = HSg- + H+ log_k -6.994 delta_h 5.30 kcal From 5c6d1c5ab15b34ba3ed3daff4864925064141150 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Fri, 15 Mar 2024 15:32:39 -0600 Subject: [PATCH 17/57] Tony's changes Mar 15, 2024 --- kinetic_rates.dat | 18 +++++++++++++----- 1 file changed, 13 insertions(+), 5 deletions(-) diff --git a/kinetic_rates.dat b/kinetic_rates.dat index 025e403a..6f9ae3e6 100644 --- a/kinetic_rates.dat +++ b/kinetic_rates.dat @@ -1,7 +1,6 @@ -# Subroutines for calculating mineral dissolution rates from Palandri and Kharaka (2004) and Sverdrup et al. (2019). -# It facilitates to use the kinetic rates for various minerals compiled by these authors. +# Subroutines for calculating mineral dissolution rates from compilations by Palandri and Kharaka (2004), Sverdrup et al. (2019), and Hermanska et al., 2022, 2023. # Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters. - # The data are entered in a KINETICS block with -parms. For example: + # The data are entered in a KINETICS block with -parms. For example for the Albite rate of Palandri and Kharaka, Table 13: # KINETICS 1 # Albite_PK @@ -17,12 +16,12 @@ # RATES # Albite_PK # Palandri and Kharaka, 2004 # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END - # 20 put(affinity, -99, 1) # store number in memory + # 20 put(affinity, -99, 1) # store value in memory # 30 for i = 2 to 11 : put(parm(i), -99, i) : next i # 40 SAVE calc_value("Palandri_rate") # -end -# For an example file using the rates, see: kinetic_rates.phr +# For an example file using the rates, see: kinetic_rates.phr in https://www.hydrochemistry.eu/exmpls/kin_silicates.html # References # Palandri, J.L. and Kharaka, J.K. (2004). A compilation of rate parameters of water-mineral interaction kinetics for application to geochemical modeling. USGS Open-File Report 2004-1068. @@ -32,6 +31,9 @@ CALCULATE_VALUES Palandri_rate +# in KINETICS, define 11 parms: +# affinity_factor m^2/mol roughness, lgkH e_H nH, lgkH2O e_H2O, lgkOH e_OH nOH +# parm number 1 2 3, 4 5 6, 7 8, 9 10 11 10 affinity = get(-99, 1) # retrieve number from memory 20 30 REM # specific area m2/mol, surface roughness @@ -60,6 +62,9 @@ Palandri_rate -end Sverdrup_rate +# in KINETICS, define 34 parms: +# affinity m^2/mol roughness, temperature_factors (TABLE 4): e_H e_H2O e_CO2 e_OA e_OH,\ +# (TABLE 3): pkH nH yAl CAl xBC CBC, pKH2O yAl CAl xBC CBC zSi CSi, pKCO2 nCO2 pkOrg nOrg COrg, pkOH wOH yAl CAl xBC CBC zSi CSi 10 affinity = get(-99, 1) 20 30 REM # specific area m2/mol, surface roughness @@ -116,6 +121,9 @@ Sverdrup_rate -end Hermanska_rate +# in KINETICS, define 14 parms: +# parms affinity m^2/mol roughness, (TABLE 2): (acid)logk25 Aa Ea na (neutral)logk25 Ab Eb (basic)logk25 Ac Ec nc +# (Note that logk25 values are not used, they were transformed to A's.) 10 affinity = get(-99, 1) # retrieve number from memory 20 30 REM # specific area m2/mol, surface roughness From d18452f369eca8cdfa6a44bf1fc52d0524084141 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Fri, 15 Mar 2024 23:20:47 -0600 Subject: [PATCH 18/57] All test cases run. Fixed CALCULATED_VALUES and RATES in Amm.dat and phreeqc.dat --- Amm.dat | 111 ++++++++++++++++++++++++---------------------------- phreeqc.dat | 111 ++++++++++++++++++++++++---------------------------- 2 files changed, 104 insertions(+), 118 deletions(-) diff --git a/Amm.dat b/Amm.dat index 23e7317b..569be7ef 100644 --- a/Amm.dat +++ b/Amm.dat @@ -1554,62 +1554,13 @@ SURFACE_SPECIES Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22 Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69 -RATES -########### -#Quartz -########### -# -####### -# Example of quartz kinetic rates block: -# KINETICS -# Quartz -# -m0 158.8 # 90 % Qu -# -parms 0.146 1.5 -# -step 3.1536e8 in 10 -# -tol 1e-12 - -Quartz - -start -1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683 -2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol -3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259) -4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz -5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35 - -10 dif_temp = 1/TK - 1/298 -20 pk_w = 13.7 + 4700.4 * dif_temp -40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) -# Integrate... -50 SAVE moles * TIME - -end +CALCULATE_VALUES #INCLUDE$ \phreeqc\database\kinetic_rates.dat # Loads subroutines for calculating mineral dissolution rates compiled by Palandri and Kharaka (2004), Sverdrup et al. (2019), and Hermanska et al., 2022, 2023. # Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters. - # The data are entered in a KINETICS block with -parms, the 'parms' are stored in memory by the RATES block, and used by Calc_value("name"). - # For example: - - # KINETICS 1 - # Albite_PK - # -formula NaAlSi3O8 - - # # parms affinity_factor m^2/mol roughness, lgkH e_H nH, lgkH2O e_H2O, lgkOH e_OH nOH - # # parm number 1 2 3, 4 5 6, 7 8, 9 10 11 - - # -parms 0 1 1, -10.16 65.0 0.457, -12.56 69.8, -15.60 71.0 -0.572 # parms 4-11 from TABLE 13 - - # In the RATES block, the parms are stored in memory (put(parm(i), -99, i)), and retrieved by the subroutine calc_value("Palandri_rate"), as e.g. roughness = get(-99, 3). - - # RATES - # Albite_PK # Palandri and Kharaka, 2004 - # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END - # 20 put(affinity, -99, 1) # store number in memory - # 30 for i = 2 to 11 : put(parm(i), -99, i) : next i - # 40 SAVE calc_value("Palandri_rate") - # -end - # For an example file using the rates, see: kinetic_rates.phr from https://www.hydrochemistry.eu/exmpls/kin_silicates.html # References @@ -1640,15 +1591,6 @@ Quartz # 40 SAVE calc_value("Palandri_rate") # -end -# For an example file using the rates, see: kinetic_rates.phr in https://www.hydrochemistry.eu/exmpls/kin_silicates.html - -# References -# Palandri, J.L. and Kharaka, J.K. (2004). A compilation of rate parameters of water-mineral interaction kinetics for application to geochemical modeling. USGS Open-File Report 2004-1068. -# Sverdrup, H.U., Oelkers, E., Erlandsson Lampa, M., Belyazid, S., Kurz, D. and Akselsson, C. (2019). Reviews and Syntheses: weathering of silicate minerals in soils and watersheds: parameterization of the weathering kinetics module in the PROFILE and ForSAFE models. Biogeosciences Discuss. 1-58. -# Hermansk, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2022. A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology, 597, p.120807 -# Hermansk, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2023. A comprehensive and consistent mineral dissolution rate database: Part II: Secondary silicate minerals. Chemical Geology, p.121632. - -CALCULATE_VALUES Palandri_rate # in KINETICS, define 11 parms: # affinity_factor m^2/mol roughness, lgkH e_H nH, lgkH2O e_H2O, lgkOH e_OH nOH @@ -1770,6 +1712,36 @@ Hermanska_rate 250 SAVE rate * TIME -end +RATES + +########### +#Quartz +########### +# +####### +# Example of quartz kinetic rates block: +# KINETICS +# Quartz +# -m0 158.8 # 90 % Qu +# -parms 0.146 1.5 +# -step 3.1536e8 in 10 +# -tol 1e-12 + +Quartz + -start +1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683 +2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol +3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259) +4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz +5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35 + +10 dif_temp = 1/TK - 1/298 +20 pk_w = 13.7 + 4700.4 * dif_temp +40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) +# Integrate... +50 SAVE moles * TIME + -end + ########### #K-feldspar ########### @@ -2042,6 +2014,27 @@ Pyrolusite 110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME 200 SAVE moles * SOLN_VOL -end + +Albite_PK # Palandri and Kharaka, 2004 +10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END +20 put(affinity, -99, 1) # store value in memory +30 for i = 2 to 11 : put(parm(i), -99, i) : next i +40 SAVE calc_value("Palandri_rate") +-end + +Albite_Svd # Sverdrup, 2019 +10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END +20 put(affinity, -99, 1) +30 for i = 2 to 34 : put(parm(i), -99, i) : next i +40 save calc_value("Sverdrup_rate") +-end + +Albite_Hermanska # Hermanska et al., 2022, 2023 +10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END +20 put(affinity, -99, 1) # store value in memory +30 for i = 2 to 14 : put(parm(i), -99, i) : next i +40 SAVE calc_value("Hermanska_rate") +-end END # ============================================================================================= #(a) means amorphous. (d) means disordered, or less crystalline. diff --git a/phreeqc.dat b/phreeqc.dat index d86c7aad..d632cbd4 100644 --- a/phreeqc.dat +++ b/phreeqc.dat @@ -1566,62 +1566,13 @@ SURFACE_SPECIES Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22 Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69 -RATES -########### -#Quartz -########### -# -####### -# Example of quartz kinetic rates block: -# KINETICS -# Quartz -# -m0 158.8 # 90 % Qu -# -parms 0.146 1.5 -# -step 3.1536e8 in 10 -# -tol 1e-12 - -Quartz - -start -1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683 -2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol -3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259) -4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz -5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35 - -10 dif_temp = 1/TK - 1/298 -20 pk_w = 13.7 + 4700.4 * dif_temp -40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) -# Integrate... -50 SAVE moles * TIME - -end +CALCULATE_VALUES #INCLUDE$ \phreeqc\database\kinetic_rates.dat # Loads subroutines for calculating mineral dissolution rates compiled by Palandri and Kharaka (2004), Sverdrup et al. (2019), and Hermanska et al., 2022, 2023. # Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters. - # The data are entered in a KINETICS block with -parms, the 'parms' are stored in memory by the RATES block, and used by Calc_value("name"). - # For example: - - # KINETICS 1 - # Albite_PK - # -formula NaAlSi3O8 - - # # parms affinity_factor m^2/mol roughness, lgkH e_H nH, lgkH2O e_H2O, lgkOH e_OH nOH - # # parm number 1 2 3, 4 5 6, 7 8, 9 10 11 - - # -parms 0 1 1, -10.16 65.0 0.457, -12.56 69.8, -15.60 71.0 -0.572 # parms 4-11 from TABLE 13 - - # In the RATES block, the parms are stored in memory (put(parm(i), -99, i)), and retrieved by the subroutine calc_value("Palandri_rate"), as e.g. roughness = get(-99, 3). - - # RATES - # Albite_PK # Palandri and Kharaka, 2004 - # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END - # 20 put(affinity, -99, 1) # store number in memory - # 30 for i = 2 to 11 : put(parm(i), -99, i) : next i - # 40 SAVE calc_value("Palandri_rate") - # -end - # For an example file using the rates, see: kinetic_rates.phr from https://www.hydrochemistry.eu/exmpls/kin_silicates.html # References @@ -1652,15 +1603,6 @@ Quartz # 40 SAVE calc_value("Palandri_rate") # -end -# For an example file using the rates, see: kinetic_rates.phr in https://www.hydrochemistry.eu/exmpls/kin_silicates.html - -# References -# Palandri, J.L. and Kharaka, J.K. (2004). A compilation of rate parameters of water-mineral interaction kinetics for application to geochemical modeling. USGS Open-File Report 2004-1068. -# Sverdrup, H.U., Oelkers, E., Erlandsson Lampa, M., Belyazid, S., Kurz, D. and Akselsson, C. (2019). Reviews and Syntheses: weathering of silicate minerals in soils and watersheds: parameterization of the weathering kinetics module in the PROFILE and ForSAFE models. Biogeosciences Discuss. 1-58. -# Hermansk, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2022. A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology, 597, p.120807 -# Hermansk, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2023. A comprehensive and consistent mineral dissolution rate database: Part II: Secondary silicate minerals. Chemical Geology, p.121632. - -CALCULATE_VALUES Palandri_rate # in KINETICS, define 11 parms: # affinity_factor m^2/mol roughness, lgkH e_H nH, lgkH2O e_H2O, lgkOH e_OH nOH @@ -1782,6 +1724,36 @@ Hermanska_rate 250 SAVE rate * TIME -end +RATES + +########### +#Quartz +########### +# +####### +# Example of quartz kinetic rates block: +# KINETICS +# Quartz +# -m0 158.8 # 90 % Qu +# -parms 0.146 1.5 +# -step 3.1536e8 in 10 +# -tol 1e-12 + +Quartz + -start +1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683 +2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol +3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259) +4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz +5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35 + +10 dif_temp = 1/TK - 1/298 +20 pk_w = 13.7 + 4700.4 * dif_temp +40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) +# Integrate... +50 SAVE moles * TIME + -end + ########### #K-feldspar ########### @@ -2054,6 +2026,27 @@ Pyrolusite 110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME 200 SAVE moles * SOLN_VOL -end + +Albite_PK # Palandri and Kharaka, 2004 +10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END +20 put(affinity, -99, 1) # store value in memory +30 for i = 2 to 11 : put(parm(i), -99, i) : next i +40 SAVE calc_value("Palandri_rate") +-end + +Albite_Svd # Sverdrup, 2019 +10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END +20 put(affinity, -99, 1) +30 for i = 2 to 34 : put(parm(i), -99, i) : next i +40 save calc_value("Sverdrup_rate") +-end + +Albite_Hermanska # Hermanska et al., 2022, 2023 +10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END +20 put(affinity, -99, 1) # store value in memory +30 for i = 2 to 14 : put(parm(i), -99, i) : next i +40 SAVE calc_value("Hermanska_rate") +-end END # ============================================================================================= #(a) means amorphous. (d) means disordered, or less crystalline. From 22eb9506866dbce35ae69811760e51e5fc785b5c Mon Sep 17 00:00:00 2001 From: "Charlton, Scott R" Date: Tue, 26 Mar 2024 17:51:00 -0600 Subject: [PATCH 19/57] normalized text files --- EPRI/epri_cdmusic.dat | 25974 ++++++++--------- core10.dat | 13646 ++++----- llnl-organics/llnl_organics.dat | 45668 +++++++++++++++--------------- 3 files changed, 42644 insertions(+), 42644 deletions(-) diff --git a/EPRI/epri_cdmusic.dat b/EPRI/epri_cdmusic.dat index ce9db7db..d1ff88de 100644 --- a/EPRI/epri_cdmusic.dat +++ b/EPRI/epri_cdmusic.dat @@ -1,12987 +1,12987 @@ -# $Id: minteq.v4.dat 794 2006-02-27 21:06:22Z dlpark $ -# expanded with CD-MUSIC parameters for sorption of oxyanions on goethite and HFO 1/14/2009 dv -# -SOLUTION_MASTER_SPECIES -Alkalinity CO3-2 2.0 HCO3 61.0173 -E e- 0 0 0 -O H2O 0 O 16.00 -O(-2) H2O 0 O -O(0) O2 0 O -Ag Ag+ 0.0 Ag 107.868 -Al Al+3 0.0 Al 26.9815 -As H3AsO4 -1.0 As 74.9216 -As(3) H3AsO3 0.0 As -As(5) H3AsO4 -1.0 As -B H3BO3 0.0 B 10.81 -Ba Ba+2 0.0 Ba 137.33 -Be Be+2 0.0 Be 9.0122 -Br Br- 0.0 Br 79.904 -C CO3-2 2.0 CO3 12.0111 -C(4) CO3-2 2.0 CO3 12.0111 -Cyanide Cyanide- 1.0 Cyanide 26.0177 -Dom_a Dom_a 0.0 C 12.0111 -Dom_b Dom_b 0.0 C 12.0111 -Dom_c Dom_c 0.0 C 12.0111 -Ca Ca+2 0.0 Ca 40.078 -Cd Cd+2 0.0 Cd 112.41 -Cl Cl- 0.0 Cl 35.453 -Co Co+3 -1.0 Co 58.9332 -Co(2) Co+2 0.0 Co -Co(3) Co+3 -1.0 Co -Cr CrO4-2 1.0 Cr 51.996 -Cr(2) Cr+2 0.0 Cr -Cr(3) Cr(OH)2+ 0.0 Cr -Cr(6) CrO4-2 1.0 Cr -Cu Cu+2 0.0 Cu 63.546 -Cu(1) Cu+ 0.0 Cu -Cu(2) Cu+2 0.0 Cu -F F- 0.0 F 18.9984 -Fe Fe+3 -2.0 Fe 55.847 -Fe(2) Fe+2 0.0 Fe -Fe(3) Fe+3 -2.0 Fe -H H+ -1.0 H 1.0079 -H(0) H2 0 H -H(1) H+ -1.0 H -Hg Hg(OH)2 0.0 Hg 200.59 -Hg(0) Hg 0.0 Hg -Hg(1) Hg2+2 0.0 Hg -Hg(2) Hg(OH)2 0.0 Hg -I I- 0.0 I 126.904 -K K+ 0.0 K 39.0983 -Li Li+ 0.0 Li 6.941 -Mg Mg+2 0.0 Mg 24.305 -Mn Mn+3 0.0 Mn 54.938 -Mn(2) Mn+2 0.0 Mn -Mn(3) Mn+3 0.0 Mn -Mn(6) MnO4-2 0.0 Mn -Mn(7) MnO4- 0.0 Mn -Mo MoO4-2 0.0 Mo 95.94 -N NO3- 0.0 N 14.0067 -N(-3) NH4+ 0.0 N -N(3) NO2- 0.0 N -N(5) NO3- 0.0 N -Na Na+ 0.0 Na 22.9898 -Ni Ni+2 0.0 Ni 58.69 -P PO4-3 2.0 P 30.9738 -Pb Pb+2 0.0 Pb 207.2 -S SO4-2 0.0 SO4 32.066 -S(-2) HS- 1.0 S -#S(0) S 0.0 S -S(6) SO4-2 0.0 SO4 -Sb Sb(OH)6- 0.0 Sb 121.75 -Sb(3) Sb(OH)3 0.0 Sb -Sb(5) Sb(OH)6- 0.0 Sb -Se SeO4-2 0.0 Se 78.96 -Se(-2) HSe- 0.0 Se -Se(4) HSeO3- 0.0 Se -Se(6) SeO4-2 0.0 Se -Si H4SiO4 0.0 SiO2 28.0843 -Sn Sn(OH)6-2 0.0 Sn 118.71 -Sn(2) Sn(OH)2 0.0 Sn -Sn(4) Sn(OH)6-2 0.0 Sn -Sr Sr+2 0.0 Sr 87.62 -Tl Tl(OH)3 0.0 Tl 204.383 -Tl(1) Tl+ 0.0 Tl -Tl(3) Tl(OH)3 0.0 Tl -U UO2+2 0.0 U 238.029 -U(3) U+3 0.0 U -U(4) U+4 -4.0 U -U(5) UO2+ 0.0 U -U(6) UO2+2 0.0 U -V VO2+ -2.0 V 50.94 -V(2) V+2 0.0 V -V(3) V+3 -3.0 V -V(4) VO+2 0.0 V -V(5) VO2+ -2.0 V -Zn Zn+2 0.0 Zn 65.39 -Benzoate Benzoate- 0.0 121.116 121.116 -Phenylacetate Phenylacetate- 0.0 135.142 135.142 -Isophthalate Isophthalate-2 0.0 164.117 164.117 -Diethylamine Diethylamine 1.0 73.138 73.138 -Butylamine Butylamine 1.0 73.138 73.138 -Methylamine Methylamine 1.0 31.057 31.057 -Dimethylamine Dimethylamine 1.0 45.084 45.084 -Hexylamine Hexylamine 1.0 101.192 101.192 -Ethylenediamine Ethylenediamine 2.0 60.099 60.099 -Propylamine Propylamine 1.0 59.111 59.111 -Isopropylamine Isopropylamine 1.0 59.111 59.111 -Trimethylamine Trimethylamine 1.0 59.111 59.111 -Citrate Citrate-3 2.0 189.102 189.102 -Nta Nta-3 1.0 188.117 188.117 -Edta Edta-4 2.0 288.214 288.214 -Propionate Propionate- 1.0 73.072 73.072 -Butyrate Butyrate- 1.0 87.098 87.098 -Isobutyrate Isobutyrate- 1.0 87.098 87.098 -Two_picoline Two_picoline 1.0 93.128 93.128 -Three_picoline Three_picoline 1.0 93.128 93.128 -Four_picoline Four_picoline 1.0 93.128 93.128 -Formate Formate- 0.0 45.018 45.018 -Isovalerate Isovalerate- 1.0 101.125 101.125 -Valerate Valerate- 1.0 101.125 101.125 -Acetate Acetate- 1.0 59.045 59.045 -Tartarate Tartarate-2 0.0 148.072 148.072 -Glycine Glycine- 1.0 74.059 74.059 -Salicylate Salicylate-2 1.0 136.107 136.107 -Glutamate Glutamate-2 1.0 145.115 145.115 -Phthalate Phthalate-2 1.0 164.117 164.117 -SOLUTION_SPECIES -e- = e- - log_k 0 -H2O = H2O - log_k 0 -Ag+ = Ag+ - log_k 0 -Al+3 = Al+3 - log_k 0 -H3AsO4 = H3AsO4 - log_k 0 -H3BO3 = H3BO3 - log_k 0 -Ba+2 = Ba+2 - log_k 0 -Be+2 = Be+2 - log_k 0 -Br- = Br- - log_k 0 -CO3-2 = CO3-2 - log_k 0 -Cyanide- = Cyanide- - log_k 0 -Dom_a = Dom_a - log_k 0 -Dom_b = Dom_b - log_k 0 -Dom_c = Dom_c - log_k 0 -Ca+2 = Ca+2 - log_k 0 -Cd+2 = Cd+2 - log_k 0 -Cl- = Cl- - log_k 0 -Co+3 = Co+3 - log_k 0 -CrO4-2 = CrO4-2 - log_k 0 -Cu+2 = Cu+2 - log_k 0 -F- = F- - log_k 0 -Fe+3 = Fe+3 - log_k 0 -H+ = H+ - log_k 0 -Hg(OH)2 = Hg(OH)2 - log_k 0 -I- = I- - log_k 0 -K+ = K+ - log_k 0 -Li+ = Li+ - log_k 0 -Mg+2 = Mg+2 - log_k 0 -Mn+3 = Mn+3 - log_k 0 -MoO4-2 = MoO4-2 - log_k 0 -NO3- = NO3- - log_k 0 -Na+ = Na+ - log_k 0 -Ni+2 = Ni+2 - log_k 0 -PO4-3 = PO4-3 - log_k 0 -Pb+2 = Pb+2 - log_k 0 -SO4-2 = SO4-2 - log_k 0 -Sb(OH)6- = Sb(OH)6- - log_k 0 -SeO4-2 = SeO4-2 - log_k 0 -H4SiO4 = H4SiO4 - log_k 0 -Sn(OH)6-2 = Sn(OH)6-2 - log_k 0 -Sr+2 = Sr+2 - log_k 0 -Tl(OH)3 = Tl(OH)3 - log_k 0 -UO2+2 = UO2+2 - log_k 0 -VO2+ = VO2+ - log_k 0 -Benzoate- = Benzoate- - log_k 0 -Phenylacetate- = Phenylacetate- - log_k 0 -Isophthalate-2 = Isophthalate-2 - log_k 0 -Zn+2 = Zn+2 - log_k 0 -Diethylamine = Diethylamine - log_k 0 -Butylamine = Butylamine - log_k 0 -Methylamine = Methylamine - log_k 0 -Dimethylamine = Dimethylamine - log_k 0 -Hexylamine = Hexylamine - log_k 0 -Ethylenediamine = Ethylenediamine - log_k 0 -Propylamine = Propylamine - log_k 0 -Isopropylamine = Isopropylamine - log_k 0 -Trimethylamine = Trimethylamine - log_k 0 -Citrate-3 = Citrate-3 - log_k 0 -Nta-3 = Nta-3 - log_k 0 -Edta-4 = Edta-4 - log_k 0 -Propionate- = Propionate- - log_k 0 -Butyrate- = Butyrate- - log_k 0 -Isobutyrate- = Isobutyrate- - log_k 0 -Two_picoline = Two_picoline - log_k 0 -Three_picoline = Three_picoline - log_k 0 -Four_picoline = Four_picoline - log_k 0 -Formate- = Formate- - log_k 0 -Isovalerate- = Isovalerate- - log_k 0 -Valerate- = Valerate- - log_k 0 -Acetate- = Acetate- - log_k 0 -Tartarate-2 = Tartarate-2 - log_k 0 -Glycine- = Glycine- - log_k 0 -Salicylate-2 = Salicylate-2 - log_k 0 -Glutamate-2 = Glutamate-2 - log_k 0 -Phthalate-2 = Phthalate-2 - log_k 0 -SOLUTION_SPECIES -Fe+3 + e- = Fe+2 - log_k 13.032 - delta_h -42.7 kJ - -gamma 0 0 - # Id: 2802810 - # log K source: Bard85 - # Delta H source: Bard85 - #T and ionic strength: -H3AsO4 + 2e- + 2H+ = H3AsO3 + H2O - log_k 18.898 - delta_h -125.6 kJ - -gamma 0 0 - # Id: 600610 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -Sb(OH)6- + 2e- + 3H+ = Sb(OH)3 + 3H2O - log_k 24.31 - delta_h 0 kJ - -gamma 0 0 - # Id: 7407410 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -UO2+2 + 3e- + 4H+ = U+3 + 2H2O - log_k 0.42 - delta_h -42 kJ - -gamma 0 0 - # Id: 8908930 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -UO2+2 + 2e- + 4H+ = U+4 + 2H2O - log_k 9.216 - delta_h -144.1 kJ - -gamma 0 0 - # Id: 8918930 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -UO2+2 + e- = UO2+ - log_k 2.785 - delta_h -13.8 kJ - -gamma 0 0 - # Id: 8928930 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -e- + Mn+3 = Mn+2 - log_k 25.35 - delta_h -107.8 kJ - -gamma 0 0 - # Id: 4704710 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -Co+3 + e- = Co+2 - log_k 32.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 2002010 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cu+2 + e- = Cu+ - log_k 2.69 - delta_h 6.9 kJ - -gamma 0 0 - # Id: 2302310 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -V+3 + e- = V+2 - log_k -4.31 - delta_h 0 kJ - -gamma 0 0 - # Id: 9009010 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -VO+2 + e- + 2H+ = V+3 + H2O - log_k 5.696 - delta_h 0 kJ - -gamma 0 0 - # Id: 9019020 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -VO2+ + e- + 2H+ = VO+2 + H2O - log_k 16.903 - delta_h -122.7 kJ - -gamma 0 0 - # Id: 9029030 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -SO4-2 + 9H+ + 8e- = HS- + 4H2O - log_k 33.66 - delta_h -60.14 kJ - -gamma 0 0 - # Id: 7307320 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Sn(OH)6-2 + 2e- + 4H+ = Sn(OH)2 + 4H2O - log_k 19.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 7907910 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -Tl(OH)3 + 2e- + 3H+ = Tl+ + 3H2O - log_k 45.55 - delta_h 0 kJ - -gamma 0 0 - # Id: 8708710 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -HSeO3- + 6e- + 6H+ = HSe- + 3H2O - log_k 44.86 - delta_h 0 kJ - -gamma 0 0 - # Id: 7607610 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -SeO4-2 + 2e- + 3H+ = HSeO3- + H2O - log_k 36.308 - delta_h -201.2 kJ - -gamma 0 0 - # Id: 7617620 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -0.5Hg2+2 + e- = Hg - log_k 6.5667 - delta_h -45.735 kJ - -gamma 0 0 - # Id: 3600000 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: - -2Hg(OH)2 + 4H+ + 2e- = Hg2+2 + 4H2O - log_k 43.185 - delta_h -63.59 kJ - -gamma 0 0 - # Id: 3603610 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cr(OH)2+ + 2H+ + e- = Cr+2 + 2H2O - log_k 2.947 - delta_h 6.36 kJ - -gamma 0 0 - # Id: 2102110 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -CrO4-2 + 6H+ + 3e- = Cr(OH)2+ + 2H2O - log_k 67.376 - delta_h -103 kJ - -gamma 0 0 - # Id: 2112120 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: - -2H2O = O2 + 4H+ + 4e- -# Adjusted for equation to aqueous species - log_k -85.9951 - -analytic 38.0229 7.99407E-03 -2.7655e+004 -1.4506e+001 199838.45 - -2 H+ + 2 e- = H2 - log_k -3.15 - delta_h -1.759 kcal - -NO3- + 2 H+ + 2 e- = NO2- + H2O - log_k 28.570 - delta_h -43.760 kcal - -gamma 3.0000 0.0000 - -NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O - log_k 119.077 - delta_h -187.055 kcal - -gamma 2.5000 0.0000 - -Mn+2 + 4H2O = MnO4- + 8H+ + 5e- - log_k -127.794 - delta_h 822.67 kJ - -gamma 3 0 - # Id: 4700020 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Mn+2 + 4H2O = MnO4-2 + 8H+ + 4e- - log_k -118.422 - delta_h 711.07 kJ - -gamma 5 0 - # Id: 4700021 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -HS- = S-2 + H+ - log_k -17.3 - delta_h 49.4 kJ - -gamma 5 0 - # Id: 3307301 - # log K source: LMa1987 - # Delta H source: NIST2.1.1 - #T and ionic strength: 0.00 25.0 -HSe- = Se-2 + H+ - log_k -15 - delta_h 48.116 kJ - -gamma 0 0 - # Id: 3307601 - # log K source: SCD3.02 (1968 DKa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Tl(OH)3 + 3H+ = Tl+3 + 3H2O - log_k 3.291 - delta_h 0 kJ - -gamma 0 0 - # Id: 8713300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -0.5Hg2+2 + e- = Hg - log_k 6.5667 - delta_h -45.735 kJ - -gamma 0 0 - # Id: 3600000 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Hg(OH)2 + 2H+ = Hg+2 + 2H2O - log_k 6.194 - delta_h -39.72 kJ - -gamma 0 0 - # Id: 3613300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Cr(OH)2+ + 2H+ = Cr+3 + 2H2O - log_k 9.5688 - delta_h -129.62 kJ - -gamma 0 0 - # Id: 2113300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.10 20.0 -H2O = OH- + H+ - log_k -13.997 - delta_h 55.81 kJ - -gamma 3.5 0 - # Id: 3300020 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Sn(OH)2 + 2H+ = Sn+2 + 2H2O - log_k 7.094 - delta_h 0 kJ - -gamma 0 0 - # Id: 7903301 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Sn(OH)2 + H+ = SnOH+ + H2O - log_k 3.697 - delta_h 0 kJ - -gamma 0 0 - # Id: 7903302 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Sn(OH)2 + H2O = Sn(OH)3- + H+ - log_k -9.497 - delta_h 0 kJ - -gamma 0 0 - # Id: 7903303 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -2Sn(OH)2 + 2H+ = Sn2(OH)2+2 + 2H2O - log_k 9.394 - delta_h 0 kJ - -gamma 0 0 - # Id: 7903304 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -3Sn(OH)2 + 2H+ = Sn3(OH)4+2 + 2H2O - log_k 14.394 - delta_h 0 kJ - -gamma 0 0 - # Id: 7903305 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Sn(OH)2 = HSnO2- + H+ - log_k -8.9347 - delta_h 0 kJ - -gamma 0 0 - # Id: 7903306 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -Sn(OH)6-2 + 6H+ = Sn+4 + 6H2O - log_k 21.2194 - delta_h 0 kJ - -gamma 0 0 - # Id: 7913301 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -Sn(OH)6-2 = SnO3-2 + 3H2O - log_k -2.2099 - delta_h 0 kJ - -gamma 0 0 - # Id: 7913302 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -Pb+2 + H2O = PbOH+ + H+ - log_k -7.597 - delta_h 0 kJ - -gamma 0 0 - # Id: 6003300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Pb+2 + 2H2O = Pb(OH)2 + 2H+ - log_k -17.094 - delta_h 0 kJ - -gamma 0 0 - # Id: 6003301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Pb+2 + 3H2O = Pb(OH)3- + 3H+ - log_k -28.091 - delta_h 0 kJ - -gamma 0 0 - # Id: 6003302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -2Pb+2 + H2O = Pb2OH+3 + H+ - log_k -6.397 - delta_h 0 kJ - -gamma 0 0 - # Id: 6003303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ - log_k -23.888 - delta_h 115.24 kJ - -gamma 0 0 - # Id: 6003304 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Pb+2 + 4H2O = Pb(OH)4-2 + 4H+ - log_k -39.699 - delta_h 0 kJ - -gamma 0 0 - # Id: 6003305 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -4Pb+2 + 4H2O = Pb4(OH)4+4 + 4H+ - log_k -19.988 - delta_h 88.24 kJ - -gamma 0 0 - # Id: 6003306 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -H3BO3 + F- = BF(OH)3- - log_k -0.399 - delta_h 7.7404 kJ - -gamma 2.5 0 - # Id: 902700 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -H3BO3 + 2F- + H+ = BF2(OH)2- + H2O - log_k 7.63 - delta_h 6.8408 kJ - -gamma 2.5 0 - # Id: 902701 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -H3BO3 + 3F- + 2H+ = BF3OH- + 2H2O - log_k 13.22 - delta_h -20.4897 kJ - -gamma 2.5 0 - # Id: 902702 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Al+3 + H2O = AlOH+2 + H+ - log_k -4.997 - delta_h 47.81 kJ - -gamma 5.4 0 - # Id: 303300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Al+3 + 2H2O = Al(OH)2+ + 2H+ - log_k -10.094 - delta_h 0 kJ - -gamma 5.4 0 - # Id: 303301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Al+3 + 3H2O = Al(OH)3 + 3H+ - log_k -16.791 - delta_h 0 kJ - -gamma 0 0 - # Id: 303303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Al+3 + 4H2O = Al(OH)4- + 4H+ - log_k -22.688 - delta_h 173.24 kJ - -gamma 4.5 0 - # Id: 303302 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Tl+ + H2O = TlOH + H+ - log_k -13.207 - delta_h 56.81 kJ - -gamma 0 0 - # Id: 8703300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Tl(OH)3 + 2H+ = TlOH+2 + 2H2O - log_k 2.694 - delta_h 0 kJ - -gamma 0 0 - # Id: 8713301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Tl(OH)3 + H+ = Tl(OH)2+ + H2O - log_k 1.897 - delta_h 0 kJ - -gamma 0 0 - # Id: 8713302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Tl(OH)3 + H2O = Tl(OH)4- + H+ - log_k -11.697 - delta_h 0 kJ - -gamma 0 0 - # Id: 8713303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Zn+2 + H2O = ZnOH+ + H+ - log_k -8.997 - delta_h 55.81 kJ - -gamma 0 0 - # Id: 9503300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Zn+2 + 2H2O = Zn(OH)2 + 2H+ - log_k -17.794 - delta_h 0 kJ - -gamma 0 0 - # Id: 9503301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Zn+2 + 3H2O = Zn(OH)3- + 3H+ - log_k -28.091 - delta_h 0 kJ - -gamma 0 0 - # Id: 9503302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Zn+2 + 4H2O = Zn(OH)4-2 + 4H+ - log_k -40.488 - delta_h 0 kJ - -gamma 0 0 - # Id: 9503303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Cd+2 + H2O = CdOH+ + H+ - log_k -10.097 - delta_h 54.81 kJ - -gamma 0 0 - # Id: 1603300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Cd+2 + 2H2O = Cd(OH)2 + 2H+ - log_k -20.294 - delta_h 0 kJ - -gamma 0 0 - # Id: 1603301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Cd+2 + 3H2O = Cd(OH)3- + 3H+ - log_k -32.505 - delta_h 0 kJ - -gamma 0 0 - # Id: 1603302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 3.00 25.0 -Cd+2 + 4H2O = Cd(OH)4-2 + 4H+ - log_k -47.288 - delta_h 0 kJ - -gamma 0 0 - # Id: 1603303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -2Cd+2 + H2O = Cd2OH+3 + H+ - log_k -9.397 - delta_h 45.81 kJ - -gamma 0 0 - # Id: 1603304 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Hg(OH)2 + H+ = HgOH+ + H2O - log_k 2.797 - delta_h -18.91 kJ - -gamma 0 0 - # Id: 3613302 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Hg(OH)2 + H2O = Hg(OH)3- + H+ - log_k -14.897 - delta_h 0 kJ - -gamma 0 0 - # Id: 3613303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Cu+2 + H2O = CuOH+ + H+ - log_k -7.497 - delta_h 35.81 kJ - -gamma 4 0 - # Id: 2313300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Cu+2 + 2H2O = Cu(OH)2 + 2H+ - log_k -16.194 - delta_h 0 kJ - -gamma 0 0 - # Id: 2313301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Cu+2 + 3H2O = Cu(OH)3- + 3H+ - log_k -26.879 - delta_h 0 kJ - -gamma 0 0 - # Id: 2313302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Cu+2 + 4H2O = Cu(OH)4-2 + 4H+ - log_k -39.98 - delta_h 0 kJ - -gamma 0 0 - # Id: 2313303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ - log_k -10.594 - delta_h 76.62 kJ - -gamma 0 0 - # Id: 2313304 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ag+ + H2O = AgOH + H+ - log_k -11.997 - delta_h 0 kJ - -gamma 0 0 - # Id: 203300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Ag+ + 2H2O = Ag(OH)2- + 2H+ - log_k -24.004 - delta_h 0 kJ - -gamma 0 0 - # Id: 203301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Ni+2 + H2O = NiOH+ + H+ - log_k -9.897 - delta_h 51.81 kJ - -gamma 0 0 - # Id: 5403300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ni+2 + 2H2O = Ni(OH)2 + 2H+ - log_k -18.994 - delta_h 0 kJ - -gamma 0 0 - # Id: 5403301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Ni+2 + 3H2O = Ni(OH)3- + 3H+ - log_k -29.991 - delta_h 0 kJ - -gamma 0 0 - # Id: 5403302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Co+2 + H2O = CoOH+ + H+ - log_k -9.697 - delta_h 0 kJ - -gamma 0 0 - # Id: 2003300 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Co+2 + 2H2O = Co(OH)2 + 2H+ - log_k -18.794 - delta_h 0 kJ - -gamma 0 0 - # Id: 2003301 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Co+2 + 3H2O = Co(OH)3- + 3H+ - log_k -31.491 - delta_h 0 kJ - -gamma 0 0 - # Id: 2003302 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Co+2 + 4H2O = Co(OH)4-2 + 4H+ - log_k -46.288 - delta_h 0 kJ - -gamma 0 0 - # Id: 2003303 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -2Co+2 + H2O = Co2OH+3 + H+ - log_k -10.997 - delta_h 0 kJ - -gamma 0 0 - # Id: 2003304 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -4Co+2 + 4H2O = Co4(OH)4+4 + 4H+ - log_k -30.488 - delta_h 0 kJ - -gamma 0 0 - # Id: 2003306 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Co+2 + 2H2O = CoOOH- + 3H+ - log_k -32.0915 - delta_h 260.454 kJ - -gamma 0 0 - # Id: 2003305 - # log K source: NIST2.1.1 - # Delta H source: MTQ3.11 - #T and ionic strength: -Co+3 + H2O = CoOH+2 + H+ - log_k -1.291 - delta_h 0 kJ - -gamma 0 0 - # Id: 2013300 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 3.00 25.0 -Fe+2 + H2O = FeOH+ + H+ - log_k -9.397 - delta_h 55.81 kJ - -gamma 5 0 - # Id: 2803300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Fe+2 + 2H2O = Fe(OH)2 + 2H+ - log_k -20.494 - delta_h 119.62 kJ - -gamma 0 0 - # Id: 2803302 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Fe+2 + 3H2O = Fe(OH)3- + 3H+ - log_k -28.991 - delta_h 126.43 kJ - -gamma 5 0 - # Id: 2803301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Fe+3 + H2O = FeOH+2 + H+ - log_k -2.187 - delta_h 41.81 kJ - -gamma 5 0 - # Id: 2813300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Fe+3 + 2H2O = Fe(OH)2+ + 2H+ - log_k -4.594 - delta_h 0 kJ - -gamma 5.4 0 - # Id: 2813301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Fe+3 + 3H2O = Fe(OH)3 + 3H+ - log_k -12.56 - delta_h 103.8 kJ - -gamma 0 0 - # Id: 2813302 - # log K source: Nord90 - # Delta H source: Nord90 - #T and ionic strength: 0.00 25.0 -Fe+3 + 4H2O = Fe(OH)4- + 4H+ - log_k -21.588 - delta_h 0 kJ - -gamma 5.4 0 - # Id: 2813303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -2Fe+3 + 2H2O = Fe2(OH)2+4 + 2H+ - log_k -2.854 - delta_h 57.62 kJ - -gamma 0 0 - # Id: 2813304 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -3Fe+3 + 4H2O = Fe3(OH)4+5 + 4H+ - log_k -6.288 - delta_h 65.24 kJ - -gamma 0 0 - # Id: 2813305 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Mn+2 + H2O = MnOH+ + H+ - log_k -10.597 - delta_h 55.81 kJ - -gamma 5 0 - # Id: 4703300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Mn+2 + 3H2O = Mn(OH)3- + 3H+ - log_k -34.8 - delta_h 0 kJ - -gamma 5 0 - # Id: 4703301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Mn+2 + 4H2O = Mn(OH)4-2 + 4H+ - log_k -48.288 - delta_h 0 kJ - -gamma 5 0 - # Id: 4703302 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Mn+2 + 4H2O = MnO4- + 8H+ + 5e- - log_k -127.794 - delta_h 822.67 kJ - -gamma 3 0 - # Id: 4700020 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Mn+2 + 4H2O = MnO4-2 + 8H+ + 4e- - log_k -118.422 - delta_h 711.07 kJ - -gamma 5 0 - # Id: 4700021 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Cr(OH)2+ + H+ = Cr(OH)+2 + H2O - log_k 5.9118 - delta_h -77.91 kJ - -gamma 0 0 - # Id: 2113301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Cr(OH)2+ + H2O = Cr(OH)3 + H+ - log_k -8.4222 - delta_h 0 kJ - -gamma 0 0 - # Id: 2113302 - # log K source: SCD3.02 (1983 RCa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Cr(OH)2+ + 2H2O = Cr(OH)4- + 2H+ - log_k -17.8192 - delta_h 0 kJ - -gamma 0 0 - # Id: 2113303 - # log K source: SCD3.02 (1983 RCa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Cr(OH)2+ = CrO2- + 2H+ - log_k -17.7456 - delta_h 0 kJ - -gamma 0 0 - # Id: 2113304 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -V+2 + H2O = VOH+ + H+ - log_k -6.487 - delta_h 59.81 kJ - -gamma 0 0 - # Id: 9003300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -V+3 + H2O = VOH+2 + H+ - log_k -2.297 - delta_h 43.81 kJ - -gamma 0 0 - # Id: 9013300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -V+3 + 2H2O = V(OH)2+ + 2H+ - log_k -6.274 - delta_h 0 kJ - -gamma 0 0 - # Id: 9013301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 -V+3 + 3H2O = V(OH)3 + 3H+ - log_k -3.0843 - delta_h 0 kJ - -gamma 0 0 - # Id: 9013302 - # log K source: SCD3.02 (1978 TKa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 20.0 -2V+3 + 2H2O = V2(OH)2+4 + 2H+ - log_k -3.794 - delta_h 0 kJ - -gamma 0 0 - # Id: 9013304 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -2V+3 + 3H2O = V2(OH)3+3 + 3H+ - log_k -10.1191 - delta_h 0 kJ - -gamma 0 0 - # Id: 9013303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 3.00 25.0 -VO+2 + 2H2O = V(OH)3+ + H+ - log_k -5.697 - delta_h 0 kJ - -gamma 0 0 - # Id: 9023300 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -2VO+2 + 2H2O = H2V2O4+2 + 2H+ - log_k -6.694 - delta_h 53.62 kJ - -gamma 0 0 - # Id: 9023301 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -U+4 + H2O = UOH+3 + H+ - log_k -0.597 - delta_h 47.81 kJ - -gamma 0 0 - # Id: 8913300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -U+4 + 2H2O = U(OH)2+2 + 2H+ - log_k -2.27 - delta_h 74.1823 kJ - -gamma 0 0 - # Id: 8913301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -U+4 + 3H2O = U(OH)3+ + 3H+ - log_k -4.935 - delta_h 94.7467 kJ - -gamma 0 0 - # Id: 8913302 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -U+4 + 4H2O = U(OH)4 + 4H+ - log_k -8.498 - delta_h 103.596 kJ - -gamma 0 0 - # Id: 8913303 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -U+4 + 5H2O = U(OH)5- + 5H+ - log_k -13.12 - delta_h 115.374 kJ - -gamma 0 0 - # Id: 8913304 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -6U+4 + 15H2O = U6(OH)15+9 + 15H+ - log_k -17.155 - delta_h 0 kJ - -gamma 0 0 - # Id: 8913305 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -UO2+2 + H2O = UO2OH+ + H+ - log_k -5.897 - delta_h 47.81 kJ - -gamma 0 0 - # Id: 8933300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+ - log_k -5.574 - delta_h 41.82 kJ - -gamma 0 0 - # Id: 8933301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+ - log_k -15.585 - delta_h 108.05 kJ - -gamma 0 0 - # Id: 8933302 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Be+2 + H2O = BeOH+ + H+ - log_k -5.397 - delta_h 0 kJ - -gamma 6.5 0 - # Id: 1103301 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Be+2 + 2H2O = Be(OH)2 + 2H+ - log_k -13.594 - delta_h 0 kJ - -gamma 6.5 0 - # Id: 1103302 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Be+2 + 3H2O = Be(OH)3- + 3H+ - log_k -23.191 - delta_h 0 kJ - -gamma 6.5 0 - # Id: 1103303 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Be+2 + 4H2O = Be(OH)4-2 + 4H+ - log_k -37.388 - delta_h 0 kJ - -gamma 6.5 0 - # Id: 1103304 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -2Be+2 + H2O = Be2OH+3 + H+ - log_k -3.177 - delta_h 0 kJ - -gamma 6.5 0 - # Id: 1103305 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 -3Be+2 + 3H2O = Be3(OH)3+3 + 3H+ - log_k -8.8076 - delta_h 0 kJ - -gamma 6.5 0 - # Id: 1103306 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 -Mg+2 + H2O = MgOH+ + H+ - log_k -11.397 - delta_h 67.81 kJ - -gamma 6.5 0 - # Id: 4603300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ca+2 + H2O = CaOH+ + H+ - log_k -12.697 - delta_h 64.11 kJ - -gamma 6 0 - # Id: 1503300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Sr+2 + H2O = SrOH+ + H+ - log_k -13.177 - delta_h 60.81 kJ - -gamma 5 0 - # Id: 8003300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ba+2 + H2O = BaOH+ + H+ - log_k -13.357 - delta_h 60.81 kJ - -gamma 5 0 - # Id: 1003300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -H+ + F- = HF - log_k 3.17 - delta_h 13.3 kJ - -gamma 0 0 - # Id: 3302700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -H+ + 2F- = HF2- - log_k 3.75 - delta_h 17.4 kJ - -gamma 3.5 0 - # Id: 3302701 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -2F- + 2H+ = H2F2 - log_k 6.768 - delta_h 0 kJ - -gamma 0 0 - # Id: 3302702 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Sb(OH)3 + F- + H+ = SbOF + 2H2O - log_k 6.1864 - delta_h 0 kJ - -gamma 0 0 - # Id: 7402700 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: -Sb(OH)3 + F- + H+ = Sb(OH)2F + H2O - log_k 6.1937 - delta_h 0 kJ - -gamma 0 0 - # Id: 7402702 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: -H4SiO4 + 4H+ + 6F- = SiF6-2 + 4H2O - log_k 30.18 - delta_h -68 kJ - -gamma 5 0 - # Id: 7702700 - # log K source: Nord90 - # Delta H source: Nord90 - #T and ionic strength: 0.00 25.0 -Sn(OH)2 + 2H+ + F- = SnF+ + 2H2O - log_k 11.582 - delta_h 0 kJ - -gamma 0 0 - # Id: 7902701 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Sn(OH)2 + 2H+ + 2F- = SnF2 + 2H2O - log_k 14.386 - delta_h 0 kJ - -gamma 0 0 - # Id: 7902702 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Sn(OH)2 + 2H+ + 3F- = SnF3- + 2H2O - log_k 17.206 - delta_h 0 kJ - -gamma 0 0 - # Id: 7902703 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Sn(OH)6-2 + 6H+ + 6F- = SnF6-2 + 6H2O - log_k 33.5844 - delta_h 0 kJ - -gamma 0 0 - # Id: 7912701 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -Pb+2 + F- = PbF+ - log_k 1.848 - delta_h 0 kJ - -gamma 0 0 - # Id: 6002700 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Pb+2 + 2F- = PbF2 - log_k 3.142 - delta_h 0 kJ - -gamma 0 0 - # Id: 6002701 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Pb+2 + 3F- = PbF3- - log_k 3.42 - delta_h 0 kJ - -gamma 0 0 - # Id: 6002702 - # log K source: SCD3.02 (1956 TKa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Pb+2 + 4F- = PbF4-2 - log_k 3.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 6002703 - # log K source: SCD3.02 (1956 TKa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -H3BO3 + 3H+ + 4F- = BF4- + 3H2O - log_k 19.912 - delta_h -18.67 kJ - -gamma 2.5 0 - # Id: 902703 - # log K source: NIST46.3 - # Delta H source: NIST2.1.1 - #T and ionic strength: 1.00 25.0 -Al+3 + F- = AlF+2 - log_k 7 - delta_h 4.6 kJ - -gamma 5.4 0 - # Id: 302700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Al+3 + 2F- = AlF2+ - log_k 12.6 - delta_h 8.3 kJ - -gamma 5.4 0 - # Id: 302701 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Al+3 + 3F- = AlF3 - log_k 16.7 - delta_h 8.7 kJ - -gamma 0 0 - # Id: 302702 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Al+3 + 4F- = AlF4- - log_k 19.4 - delta_h 8.7 kJ - -gamma 4.5 0 - # Id: 302703 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Tl+ + F- = TlF - log_k 0.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 8702700 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Zn+2 + F- = ZnF+ - log_k 1.3 - delta_h 11 kJ - -gamma 0 0 - # Id: 9502700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Cd+2 + F- = CdF+ - log_k 1.2 - delta_h 5 kJ - -gamma 0 0 - # Id: 1602700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Cd+2 + 2F- = CdF2 - log_k 1.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 1602701 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Hg(OH)2 + 2H+ + F- = HgF+ + 2H2O - log_k 7.763 - delta_h -35.72 kJ - -gamma 0 0 - # Id: 3612701 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.50 25.0 -Cu+2 + F- = CuF+ - log_k 1.8 - delta_h 13 kJ - -gamma 0 0 - # Id: 2312700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ag+ + F- = AgF - log_k 0.4 - delta_h 12 kJ - -gamma 0 0 - # Id: 202700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ni+2 + F- = NiF+ - log_k 1.4 - delta_h 7.1 kJ - -gamma 0 0 - # Id: 5402700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Co+2 + F- = CoF+ - log_k 1.5 - delta_h 9.2 kJ - -gamma 0 0 - # Id: 2002700 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Fe+3 + F- = FeF+2 - log_k 6.04 - delta_h 10 kJ - -gamma 5 0 - # Id: 2812700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Fe+3 + 2F- = FeF2+ - log_k 10.4675 - delta_h 17 kJ - -gamma 5 0 - # Id: 2812701 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.50 25.0 -Fe+3 + 3F- = FeF3 - log_k 13.617 - delta_h 29 kJ - -gamma 0 0 - # Id: 2812702 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.50 25.0 -Mn+2 + F- = MnF+ - log_k 1.6 - delta_h 11 kJ - -gamma 5 0 - # Id: 4702700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Cr(OH)2+ + 2H+ + F- = CrF+2 + 2H2O - log_k 14.7688 - delta_h -70.2452 kJ - -gamma 0 0 - # Id: 2112700 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -VO+2 + F- = VOF+ - log_k 3.778 - delta_h 7.9 kJ - -gamma 0 0 - # Id: 9022700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 -VO+2 + 2F- = VOF2 - log_k 6.352 - delta_h 14 kJ - -gamma 0 0 - # Id: 9022701 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 -VO+2 + 3F- = VOF3- - log_k 7.902 - delta_h 20 kJ - -gamma 0 0 - # Id: 9022702 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 -VO+2 + 4F- = VOF4-2 - log_k 8.508 - delta_h 26 kJ - -gamma 0 0 - # Id: 9022703 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 -VO2+ + F- = VO2F - log_k 3.244 - delta_h 0 kJ - -gamma 0 0 - # Id: 9032700 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -VO2+ + 2F- = VO2F2- - log_k 5.804 - delta_h 0 kJ - -gamma 0 0 - # Id: 9032701 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 -VO2+ + 3F- = VO2F3-2 - log_k 6.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 9032702 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 -VO2+ + 4F- = VO2F4-3 - log_k 6.592 - delta_h 0 kJ - -gamma 0 0 - # Id: 9032703 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 -U+4 + F- = UF+3 - log_k 9.3 - delta_h 21.1292 kJ - -gamma 0 0 - # Id: 8912700 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -U+4 + 2F- = UF2+2 - log_k 16.4 - delta_h 30.1248 kJ - -gamma 0 0 - # Id: 8912701 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -U+4 + 3F- = UF3+ - log_k 21.6 - delta_h 29.9156 kJ - -gamma 0 0 - # Id: 8912702 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -U+4 + 4F- = UF4 - log_k 23.64 - delta_h 19.2464 kJ - -gamma 0 0 - # Id: 8912703 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -U+4 + 5F- = UF5- - log_k 25.238 - delta_h 20.2924 kJ - -gamma 0 0 - # Id: 8912704 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -U+4 + 6F- = UF6-2 - log_k 27.718 - delta_h 13.8072 kJ - -gamma 0 0 - # Id: 8912705 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -UO2+2 + F- = UO2F+ - log_k 5.14 - delta_h 1 kJ - -gamma 0 0 - # Id: 8932700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -UO2+2 + 2F- = UO2F2 - log_k 8.6 - delta_h 2 kJ - -gamma 0 0 - # Id: 8932701 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -UO2+2 + 3F- = UO2F3- - log_k 11 - delta_h 2 kJ - -gamma 0 0 - # Id: 8932702 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -UO2+2 + 4F- = UO2F4-2 - log_k 11.9 - delta_h 0.4 kJ - -gamma 0 0 - # Id: 8932703 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Be+2 + F- = BeF+ - log_k 5.249 - delta_h 0 kJ - -gamma 0 0 - # Id: 1102701 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 -Be+2 + 2F- = BeF2 - log_k 9.1285 - delta_h -4 kJ - -gamma 0 0 - # Id: 1102702 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 -Be+2 + 3F- = BeF3- - log_k 11.9085 - delta_h -8 kJ - -gamma 0 0 - # Id: 1102703 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 -Mg+2 + F- = MgF+ - log_k 2.05 - delta_h 13 kJ - -gamma 4.5 0 - # Id: 4602700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ca+2 + F- = CaF+ - log_k 1.038 - delta_h 14 kJ - -gamma 5 0 - # Id: 1502700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 -Sr+2 + F- = SrF+ - log_k 0.548 - delta_h 16 kJ - -gamma 0 0 - # Id: 8002701 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 1.00 25.0 -Na+ + F- = NaF - log_k -0.2 - delta_h 12 kJ - -gamma 0 0 - # Id: 5002700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Sn(OH)2 + 2H+ + Cl- = SnCl+ + 2H2O - log_k 8.734 - delta_h 0 kJ - -gamma 0 0 - # Id: 7901801 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Sn(OH)2 + 2H+ + 2Cl- = SnCl2 + 2H2O - log_k 9.524 - delta_h 0 kJ - -gamma 0 0 - # Id: 7901802 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Sn(OH)2 + 2H+ + 3Cl- = SnCl3- + 2H2O - log_k 8.3505 - delta_h 0 kJ - -gamma 0 0 - # Id: 7901803 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 2.00 25.0 -Pb+2 + Cl- = PbCl+ - log_k 1.55 - delta_h 8.7 kJ - -gamma 0 0 - # Id: 6001800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Pb+2 + 2Cl- = PbCl2 - log_k 2.2 - delta_h 12 kJ - -gamma 0 0 - # Id: 6001801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Pb+2 + 3Cl- = PbCl3- - log_k 1.8 - delta_h 4 kJ - -gamma 0 0 - # Id: 6001802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Pb+2 + 4Cl- = PbCl4-2 - log_k 1.46 - delta_h 14.7695 kJ - -gamma 0 0 - # Id: 6001803 - # log K source: SCD3.02 (1984 SEa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Tl+ + Cl- = TlCl - log_k 0.51 - delta_h -6.2 kJ - -gamma 0 0 - # Id: 8701800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Tl+ + 2Cl- = TlCl2- - log_k 0.28 - delta_h 0 kJ - -gamma 0 0 - # Id: 8701801 - # log K source: SCD3.02 (1992 RAb) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Tl(OH)3 + 3H+ + Cl- = TlCl+2 + 3H2O - log_k 11.011 - delta_h 0 kJ - -gamma 0 0 - # Id: 8711800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Tl(OH)3 + 3H+ + 2Cl- = TlCl2+ + 3H2O - log_k 16.771 - delta_h 0 kJ - -gamma 0 0 - # Id: 8711801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Tl(OH)3 + 3H+ + 3Cl- = TlCl3 + 3H2O - log_k 19.791 - delta_h 0 kJ - -gamma 0 0 - # Id: 8711802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Tl(OH)3 + 3H+ + 4Cl- = TlCl4- + 3H2O - log_k 21.591 - delta_h 0 kJ - -gamma 0 0 - # Id: 8711803 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Tl(OH)3 + Cl- + 2H+ = TlOHCl+ + 2H2O - log_k 10.629 - delta_h 0 kJ - -gamma 0 0 - # Id: 8711804 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Zn+2 + Cl- = ZnCl+ - log_k 0.4 - delta_h 5.4 kJ - -gamma 4 0 - # Id: 9501800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Zn+2 + 2Cl- = ZnCl2 - log_k 0.6 - delta_h 37 kJ - -gamma 0 0 - # Id: 9501801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Zn+2 + 3Cl- = ZnCl3- - log_k 0.5 - delta_h 39.999 kJ - -gamma 4 0 - # Id: 9501802 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Zn+2 + 4Cl- = ZnCl4-2 - log_k 0.199 - delta_h 45.8566 kJ - -gamma 5 0 - # Id: 9501803 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Zn+2 + H2O + Cl- = ZnOHCl + H+ - log_k -7.48 - delta_h 0 kJ - -gamma 0 0 - # Id: 9501804 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cd+2 + Cl- = CdCl+ - log_k 1.98 - delta_h 1 kJ - -gamma 0 0 - # Id: 1601800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Cd+2 + 2Cl- = CdCl2 - log_k 2.6 - delta_h 3 kJ - -gamma 0 0 - # Id: 1601801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Cd+2 + 3Cl- = CdCl3- - log_k 2.4 - delta_h 10 kJ - -gamma 0 0 - # Id: 1601802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Cd+2 + H2O + Cl- = CdOHCl + H+ - log_k -7.404 - delta_h 18.2213 kJ - -gamma 0 0 - # Id: 1601803 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Hg(OH)2 + 2H+ + Cl- = HgCl+ + 2H2O - log_k 13.494 - delta_h -62.72 kJ - -gamma 0 0 - # Id: 3611800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + 2Cl- = HgCl2 + 2H2O - log_k 20.194 - delta_h -92.42 kJ - -gamma 0 0 - # Id: 3611801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + 3Cl- = HgCl3- + 2H2O - log_k 21.194 - delta_h -94.02 kJ - -gamma 0 0 - # Id: 3611802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + 4Cl- = HgCl4-2 + 2H2O - log_k 21.794 - delta_h -100.72 kJ - -gamma 0 0 - # Id: 3611803 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Hg(OH)2 + Cl- + I- + 2H+ = HgClI + 2H2O - log_k 25.532 - delta_h -135.3 kJ - -gamma 0 0 - # Id: 3611804 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Hg(OH)2 + H+ + Cl- = HgClOH + H2O - log_k 10.444 - delta_h -42.72 kJ - -gamma 0 0 - # Id: 3611805 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 -Cu+2 + Cl- = CuCl+ - log_k 0.2 - delta_h 8.3 kJ - -gamma 4 0 - # Id: 2311800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Cu+2 + 2Cl- = CuCl2 - log_k -0.26 - delta_h 44.183 kJ - -gamma 0 0 - # Id: 2311801 - # log K source: SCD3.02 (1989 IPa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Cu+2 + 3Cl- = CuCl3- - log_k -2.29 - delta_h 57.279 kJ - -gamma 4 0 - # Id: 2311802 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cu+2 + 4Cl- = CuCl4-2 - log_k -4.59 - delta_h 32.5515 kJ - -gamma 5 0 - # Id: 2311803 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cu+ + 2Cl- = CuCl2- - log_k 5.42 - delta_h -1.7573 kJ - -gamma 4 0 - # Id: 2301800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Cu+ + 3Cl- = CuCl3-2 - log_k 4.75 - delta_h 1.0878 kJ - -gamma 5 0 - # Id: 2301801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Cu+ + Cl- = CuCl - log_k 3.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 2301802 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Ag+ + Cl- = AgCl - log_k 3.31 - delta_h -12 kJ - -gamma 0 0 - # Id: 201800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ag+ + 2Cl- = AgCl2- - log_k 5.25 - delta_h -16 kJ - -gamma 0 0 - # Id: 201801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ag+ + 3Cl- = AgCl3-2 - log_k 5.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 201802 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Ag+ + 4Cl- = AgCl4-3 - log_k 5.51 - delta_h 0 kJ - -gamma 0 0 - # Id: 201803 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Ni+2 + Cl- = NiCl+ - log_k 0.408 - delta_h 2 kJ - -gamma 0 0 - # Id: 5401800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 -Ni+2 + 2Cl- = NiCl2 - log_k -1.89 - delta_h 0 kJ - -gamma 0 0 - # Id: 5401801 - # log K source: SCD3.02 (1989 IPa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Co+2 + Cl- = CoCl+ - log_k 0.539 - delta_h 2 kJ - -gamma 0 0 - # Id: 2001800 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 -Co+3 + Cl- = CoCl+2 - log_k 2.3085 - delta_h 16 kJ - -gamma 0 0 - # Id: 2011800 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 -Fe+3 + Cl- = FeCl+2 - log_k 1.48 - delta_h 23 kJ - -gamma 5 0 - # Id: 2811800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Fe+3 + 2Cl- = FeCl2+ - log_k 2.13 - delta_h 0 kJ - -gamma 5 0 - # Id: 2811801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Fe+3 + 3Cl- = FeCl3 - log_k 1.13 - delta_h 0 kJ - -gamma 0 0 - # Id: 2811802 - # log K source: Nord90 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Mn+2 + Cl- = MnCl+ - log_k 0.1 - delta_h 0 kJ - -gamma 5 0 - # Id: 4701800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 20.0 -Mn+2 + 2Cl- = MnCl2 - log_k 0.25 - delta_h 0 kJ - -gamma 0 0 - # Id: 4701801 - # log K source: Nord90 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Mn+2 + 3Cl- = MnCl3- - log_k -0.31 - delta_h 0 kJ - -gamma 5 0 - # Id: 4701802 - # log K source: Nord90 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Cr(OH)2+ + 2H+ + Cl- = CrCl+2 + 2H2O - log_k 9.6808 - delta_h -103.62 kJ - -gamma 0 0 - # Id: 2111800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 -Cr(OH)2+ + 2Cl- + 2H+ = CrCl2+ + 2H2O - log_k 8.658 - delta_h -39.2208 kJ - -gamma 0 0 - # Id: 2111801 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cr(OH)2+ + 2Cl- + H+ = CrOHCl2 + H2O - log_k 2.9627 - delta_h 0 kJ - -gamma 0 0 - # Id: 2111802 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -VO+2 + Cl- = VOCl+ - log_k 0.448 - delta_h 0 kJ - -gamma 0 0 - # Id: 9021800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 -U+4 + Cl- = UCl+3 - log_k 1.7 - delta_h -20 kJ - -gamma 0 0 - # Id: 8911800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -UO2+2 + Cl- = UO2Cl+ - log_k 0.21 - delta_h 16 kJ - -gamma 0 0 - # Id: 8931800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Be+2 + Cl- = BeCl+ - log_k 0.2009 - delta_h 0 kJ - -gamma 5 0 - # Id: 1101801 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.70 20.0 -Sn(OH)2 + 2H+ + Br- = SnBr+ + 2H2O - log_k 8.254 - delta_h 0 kJ - -gamma 0 0 - # Id: 7901301 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Sn(OH)2 + 2H+ + 2Br- = SnBr2 + 2H2O - log_k 8.794 - delta_h 0 kJ - -gamma 0 0 - # Id: 7901302 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Sn(OH)2 + 2H+ + 3Br- = SnBr3- + 2H2O - log_k 7.48 - delta_h 0 kJ - -gamma 0 0 - # Id: 7901303 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 3.00 25.0 -Pb+2 + Br- = PbBr+ - log_k 1.7 - delta_h 8 kJ - -gamma 0 0 - # Id: 6001300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Pb+2 + 2Br- = PbBr2 - log_k 2.6 - delta_h -4 kJ - -gamma 0 0 - # Id: 6001301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Tl+ + Br- = TlBr - log_k 0.91 - delta_h -12 kJ - -gamma 0 0 - # Id: 8701300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Tl+ + 2Br- = TlBr2- - log_k -0.384 - delta_h 12.36 kJ - -gamma 0 0 - # Id: 8701301 - # log K source: NIST46.3 - # Delta H source: NIST2.1.1 - #T and ionic strength: 4.00 25.0 -Tl+ + Br- + Cl- = TlBrCl- - log_k 0.8165 - delta_h 0 kJ - -gamma 0 0 - # Id: 8701302 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Tl+ + I- + Br- = TlIBr- - log_k 2.185 - delta_h 0 kJ - -gamma 0 0 - # Id: 8703802 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Tl(OH)3 + 3H+ + Br- = TlBr+2 + 3H2O - log_k 12.803 - delta_h 0 kJ - -gamma 0 0 - # Id: 8711300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Tl(OH)3 + 3H+ + 2Br- = TlBr2+ + 3H2O - log_k 20.711 - delta_h 0 kJ - -gamma 0 0 - # Id: 8711301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Tl(OH)3 + 3Br- + 3H+ = TlBr3 + 3H2O - log_k 27.0244 - delta_h 0 kJ - -gamma 0 0 - # Id: 8711302 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Tl(OH)3 + 4Br- + 3H+ = TlBr4- + 3H2O - log_k 31.1533 - delta_h 0 kJ - -gamma 0 0 - # Id: 8711303 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Zn+2 + Br- = ZnBr+ - log_k -0.07 - delta_h 1 kJ - -gamma 0 0 - # Id: 9501300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Zn+2 + 2Br- = ZnBr2 - log_k -0.98 - delta_h 0 kJ - -gamma 0 0 - # Id: 9501301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cd+2 + Br- = CdBr+ - log_k 2.15 - delta_h -3 kJ - -gamma 0 0 - # Id: 1601300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Cd+2 + 2Br- = CdBr2 - log_k 3 - delta_h -3 kJ - -gamma 0 0 - # Id: 1601301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + Br- = HgBr+ + 2H2O - log_k 15.803 - delta_h -81.92 kJ - -gamma 0 0 - # Id: 3611301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.50 25.0 -Hg(OH)2 + 2H+ + 2Br- = HgBr2 + 2H2O - log_k 24.2725 - delta_h -127.12 kJ - -gamma 0 0 - # Id: 3611302 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.50 25.0 -Hg(OH)2 + 2H+ + 3Br- = HgBr3- + 2H2O - log_k 26.7025 - delta_h -138.82 kJ - -gamma 0 0 - # Id: 3611303 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.50 25.0 -Hg(OH)2 + 2H+ + 4Br- = HgBr4-2 + 2H2O - log_k 27.933 - delta_h -153.72 kJ - -gamma 0 0 - # Id: 3611304 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.50 25.0 -Hg(OH)2 + Br- + Cl- + 2H+ = HgBrCl + 2H2O - log_k 22.1811 - delta_h -113.77 kJ - -gamma 0 0 - # Id: 3611305 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Hg(OH)2 + Br- + I- + 2H+ = HgBrI + 2H2O - log_k 27.3133 - delta_h -151.27 kJ - -gamma 0 0 - # Id: 3611306 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Hg(OH)2 + Br- + 3I- + 2H+ = HgBrI3-2 + 2H2O - log_k 34.2135 - delta_h 0 kJ - -gamma 0 0 - # Id: 3611307 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Hg(OH)2 + 2Br- + 2I- + 2H+ = HgBr2I2-2 + 2H2O - log_k 32.3994 - delta_h 0 kJ - -gamma 0 0 - # Id: 3611308 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Hg(OH)2 + 3Br- + I- + 2H+ = HgBr3I-2 + 2H2O - log_k 30.1528 - delta_h 0 kJ - -gamma 0 0 - # Id: 3611309 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Hg(OH)2 + H+ + Br- = HgBrOH + H2O - log_k 12.433 - delta_h 0 kJ - -gamma 0 0 - # Id: 3613301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 -Ag+ + Br- = AgBr - log_k 4.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 201300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Ag+ + 2Br- = AgBr2- - log_k 7.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 201301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Ag+ + 3Br- = AgBr3-2 - log_k 8.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 201302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Ni+2 + Br- = NiBr+ - log_k 0.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 5401300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cr(OH)2+ + Br- + 2H+ = CrBr+2 + 2H2O - log_k 7.5519 - delta_h -46.9068 kJ - -gamma 0 0 - # Id: 2111300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Be+2 + Br- = BeBr+ - log_k 0.1009 - delta_h 0 kJ - -gamma 5 0 - # Id: 1101301 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.70 20.0 -Pb+2 + I- = PbI+ - log_k 2 - delta_h 0 kJ - -gamma 0 0 - # Id: 6003800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Pb+2 + 2I- = PbI2 - log_k 3.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 6003801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Tl+ + I- = TlI - log_k 1.4279 - delta_h 0 kJ - -gamma 0 0 - # Id: 8703800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Tl+ + 2I- = TlI2- - log_k 1.8588 - delta_h 0 kJ - -gamma 0 0 - # Id: 8703801 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Tl(OH)3 + 4I- + 3H+ = TlI4- + 3H2O - log_k 34.7596 - delta_h 0 kJ - -gamma 0 0 - # Id: 8713800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Zn+2 + I- = ZnI+ - log_k -2.0427 - delta_h -4 kJ - -gamma 0 0 - # Id: 9503800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 3.00 25.0 -Zn+2 + 2I- = ZnI2 - log_k -1.69 - delta_h 0 kJ - -gamma 0 0 - # Id: 9503801 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cd+2 + I- = CdI+ - log_k 2.28 - delta_h -9.6 kJ - -gamma 0 0 - # Id: 1603800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Cd+2 + 2I- = CdI2 - log_k 3.92 - delta_h -12 kJ - -gamma 0 0 - # Id: 1603801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + I- = HgI+ + 2H2O - log_k 19.603 - delta_h -111.22 kJ - -gamma 0 0 - # Id: 3613801 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 -Hg(OH)2 + 2H+ + 2I- = HgI2 + 2H2O - log_k 30.8225 - delta_h -182.72 kJ - -gamma 0 0 - # Id: 3613802 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 -Hg(OH)2 + 2H+ + 3I- = HgI3- + 2H2O - log_k 34.6025 - delta_h -194.22 kJ - -gamma 0 0 - # Id: 3613803 - # log K source: NIST46.4 - # Delta H source: NIST2.1.1 - #T and ionic strength: 0.50 25.0 -Hg(OH)2 + 2H+ + 4I- = HgI4-2 + 2H2O - log_k 36.533 - delta_h -220.72 kJ - -gamma 0 0 - # Id: 3613804 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 -Ag+ + I- = AgI - log_k 6.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 203800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 18.0 -Ag+ + 2I- = AgI2- - log_k 11.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 203801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 18.0 -Ag+ + 3I- = AgI3-2 - log_k 12.6 - delta_h -122 kJ - -gamma 0 0 - # Id: 203802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ag+ + 4I- = AgI4-3 - log_k 14.229 - delta_h 0 kJ - -gamma 0 0 - # Id: 203803 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 2.00 25.0 -Cr(OH)2+ + I- + 2H+ = CrI+2 + 2H2O - log_k 4.8289 - delta_h 0 kJ - -gamma 0 0 - # Id: 2113800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -H+ + HS- = H2S - log_k 7.02 - delta_h -22 kJ - -gamma 0 0 - # Id: 3307300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Pb+2 + 2HS- = Pb(HS)2 - log_k 15.27 - delta_h 0 kJ - -gamma 0 0 - # Id: 6007300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Pb+2 + 3HS- = Pb(HS)3- - log_k 16.57 - delta_h 0 kJ - -gamma 0 0 - # Id: 6007301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Tl+ + HS- = TlHS - log_k 2.474 - delta_h 0 kJ - -gamma 0 0 - # Id: 8707300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -2Tl+ + HS- = Tl2HS+ - log_k 5.974 - delta_h 0 kJ - -gamma 0 0 - # Id: 8707301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -2Tl+ + 3HS- + H2O = Tl2OH(HS)3-2 + H+ - log_k 1.0044 - delta_h 0 kJ - -gamma 0 0 - # Id: 8707302 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -2Tl+ + 2HS- + 2H2O = Tl2(OH)2(HS)2-2 + 2H+ - log_k -11.0681 - delta_h 0 kJ - -gamma 0 0 - # Id: 8707303 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Zn+2 + 2HS- = Zn(HS)2 - log_k 12.82 - delta_h 0 kJ - -gamma 0 0 - # Id: 9507300 - # log K source: DHa1993 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Zn+2 + 3HS- = Zn(HS)3- - log_k 16.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 9507301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Zn+2 + 3HS- = ZnS(HS)2-2 + H+ - log_k 6.12 - delta_h 0 kJ - -gamma 0 0 - # Id: 9507302 - # log K source: DHa1993 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Zn+2 + 2HS- + 2HS- = Zn(HS)4-2 - log_k 14.64 - delta_h 0 kJ - -gamma 0 0 - # Id: 9507303 - # log K source: DHa1993 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Zn+2 + 2HS- = ZnS(HS)- + H+ - log_k 6.81 - delta_h 0 kJ - -gamma 0 0 - # Id: 9507304 - # log K source: DHa1993 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Cd+2 + HS- = CdHS+ - log_k 8.008 - delta_h 0 kJ - -gamma 0 0 - # Id: 1607300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Cd+2 + 2HS- = Cd(HS)2 - log_k 15.212 - delta_h 0 kJ - -gamma 0 0 - # Id: 1607301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Cd+2 + 3HS- = Cd(HS)3- - log_k 17.112 - delta_h 0 kJ - -gamma 0 0 - # Id: 1607302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Cd+2 + 4HS- = Cd(HS)4-2 - log_k 19.308 - delta_h 0 kJ - -gamma 0 0 - # Id: 1607303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Hg(OH)2 + 2HS- = HgS2-2 + 2H2O - log_k 29.414 - delta_h 0 kJ - -gamma 0 0 - # Id: 3617300 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 -Hg(OH)2 + 2H+ + 2HS- = Hg(HS)2 + 2H2O - log_k 44.516 - delta_h 0 kJ - -gamma 0 0 - # Id: 3617301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 -Hg(OH)2 + H+ + 2HS- = HgHS2- + 2H2O - log_k 38.122 - delta_h 0 kJ - -gamma 0 0 - # Id: 3617302 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 -Cu+2 + 3HS- = Cu(HS)3- - log_k 25.899 - delta_h 0 kJ - -gamma 0 0 - # Id: 2317300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Ag+ + HS- = AgHS - log_k 13.8145 - delta_h 0 kJ - -gamma 0 0 - # Id: 207300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 20.0 -Ag+ + 2HS- = Ag(HS)2- - log_k 17.9145 - delta_h 0 kJ - -gamma 0 0 - # Id: 207301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 20.0 -Fe+2 + 2HS- = Fe(HS)2 - log_k 8.95 - delta_h 0 kJ - -gamma 0 0 - # Id: 2807300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Fe+2 + 3HS- = Fe(HS)3- - log_k 10.987 - delta_h 0 kJ - -gamma 0 0 - # Id: 2807301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -HS- = S2-2 + H+ - log_k -11.7828 - delta_h 46.4 kJ - -gamma 0 0 - -no_check - # Id: 7317300 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -HS- = S3-2 + H+ - log_k -10.7667 - delta_h 42.2 kJ - -gamma 0 0 - -no_check - # Id: 7317301 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -HS- = S4-2 + H+ - log_k -9.9608 - delta_h 39.3 kJ - -gamma 0 0 - -no_check - # Id: 7317302 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -HS- = S5-2 + H+ - log_k -9.3651 - delta_h 37.6 kJ - -gamma 0 0 - -no_check - # Id: 7317303 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -HS- = S6-2 + H+ - log_k -9.881 - delta_h 0 kJ - -gamma 0 0 - -no_check - # Id: 7317304 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -2Sb(OH)3 + 4HS- + 2H+ = Sb2S4-2 + 6H2O - log_k 49.3886 - delta_h -321.78 kJ - -gamma 0 0 - # Id: 7407300 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Cu+ + 2HS- = Cu(S4)2-3 + 2H+ - log_k 3.39 - delta_h 0 kJ - -gamma 23 0 - -no_check - # Id: 2307300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cu+ + 2HS- = CuS4S5-3 + 2H+ - log_k 2.66 - delta_h 0 kJ - -gamma 25 0 - -no_check - # Id: 2307301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Ag+ + 2HS- = Ag(S4)2-3 + 2H+ - log_k 0.991 - delta_h 0 kJ - -gamma 22 0 - -no_check - # Id: 207302 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Ag+ + 2HS- = AgS4S5-3 + 2H+ - log_k 0.68 - delta_h 0 kJ - -gamma 24 0 - -no_check - # Id: 207303 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Ag+ + 2HS- = Ag(HS)S4-2 + H+ - log_k 10.431 - delta_h 0 kJ - -gamma 15 0 - -no_check - # Id: 207304 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -H+ + SO4-2 = HSO4- - log_k 1.99 - delta_h 22 kJ - -gamma 4.5 0 - # Id: 3307320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -NH4+ + SO4-2 = NH4SO4- - log_k 1.03 - delta_h 0 kJ - -gamma 5 0 - # Id: 4907320 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Pb+2 + SO4-2 = PbSO4 - log_k 2.69 - delta_h 0 kJ - -gamma 0 0 - # Id: 6007320 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Pb+2 + 2SO4-2 = Pb(SO4)2-2 - log_k 3.47 - delta_h 0 kJ - -gamma 0 0 - # Id: 6007321 - # log K source: SCD3.02 (1960 RKa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Al+3 + SO4-2 = AlSO4+ - log_k 3.89 - delta_h 28 kJ - -gamma 4.5 0 - # Id: 307320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Al+3 + 2SO4-2 = Al(SO4)2- - log_k 4.92 - delta_h 11.9 kJ - -gamma 4.5 0 - # Id: 307321 - # log K source: Nord90 - # Delta H source: Nord90 - #T and ionic strength: 0.00 25.0 -Tl+ + SO4-2 = TlSO4- - log_k 1.37 - delta_h -0.8 kJ - -gamma 0 0 - # Id: 8707320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Zn+2 + SO4-2 = ZnSO4 - log_k 2.34 - delta_h 6.2 kJ - -gamma 0 0 - # Id: 9507320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Zn+2 + 2SO4-2 = Zn(SO4)2-2 - log_k 3.28 - delta_h 0 kJ - -gamma 0 0 - # Id: 9507321 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cd+2 + SO4-2 = CdSO4 - log_k 2.37 - delta_h 8.7 kJ - -gamma 0 0 - # Id: 1607320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Cd+2 + 2SO4-2 = Cd(SO4)2-2 - log_k 3.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 1607321 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Hg(OH)2 + 2H+ + SO4-2 = HgSO4 + 2H2O - log_k 8.612 - delta_h 0 kJ - -gamma 0 0 - # Id: 3617320 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 -Cu+2 + SO4-2 = CuSO4 - log_k 2.36 - delta_h 8.7 kJ - -gamma 0 0 - # Id: 2317320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ag+ + SO4-2 = AgSO4- - log_k 1.3 - delta_h 6.2 kJ - -gamma 0 0 - # Id: 207320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ni+2 + SO4-2 = NiSO4 - log_k 2.3 - delta_h 5.8 kJ - -gamma 0 0 - # Id: 5407320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ni+2 + 2SO4-2 = Ni(SO4)2-2 - log_k 0.82 - delta_h 0 kJ - -gamma 0 0 - # Id: 5407321 - # log K source: SCD3.02 (1978 BLa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Co+2 + SO4-2 = CoSO4 - log_k 2.3 - delta_h 6.2 kJ - -gamma 0 0 - # Id: 2007320 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Fe+2 + SO4-2 = FeSO4 - log_k 2.39 - delta_h 8 kJ - -gamma 0 0 - # Id: 2807320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Fe+3 + SO4-2 = FeSO4+ - log_k 4.05 - delta_h 25 kJ - -gamma 5 0 - # Id: 2817320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Fe+3 + 2SO4-2 = Fe(SO4)2- - log_k 5.38 - delta_h 19.2 kJ - -gamma 0 0 - # Id: 2817321 - # log K source: Nord90 - # Delta H source: Nord90 - #T and ionic strength: 0.00 25.0 -Mn+2 + SO4-2 = MnSO4 - log_k 2.25 - delta_h 8.7 kJ - -gamma 0 0 - # Id: 4707320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Cr(OH)2+ + 2H+ + SO4-2 = CrSO4+ + 2H2O - log_k 12.9371 - delta_h -98.62 kJ - -gamma 0 0 - # Id: 2117320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 50.0 -Cr(OH)2+ + H+ + SO4-2 = CrOHSO4 + H2O - log_k 8.2871 - delta_h 0 kJ - -gamma 0 0 - # Id: 2117321 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 -2Cr(OH)2+ + SO4-2 + 2H+ = Cr2(OH)2SO4+2 + 2H2O - log_k 16.155 - delta_h 0 kJ - -gamma 0 0 - # Id: 2117323 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -2Cr(OH)2+ + 2SO4-2 + 2H+ = Cr2(OH)2(SO4)2 + 2H2O - log_k 17.9288 - delta_h 0 kJ - -gamma 0 0 - # Id: 2117324 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -U+4 + SO4-2 = USO4+2 - log_k 6.6 - delta_h 8 kJ - -gamma 0 0 - # Id: 8917320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -U+4 + 2SO4-2 = U(SO4)2 - log_k 10.5 - delta_h 33 kJ - -gamma 0 0 - # Id: 8917321 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -UO2+2 + SO4-2 = UO2SO4 - log_k 3.18 - delta_h 20 kJ - -gamma 0 0 - # Id: 8937320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -UO2+2 + 2SO4-2 = UO2(SO4)2-2 - log_k 4.3 - delta_h 38 kJ - -gamma 0 0 - # Id: 8937321 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -V+3 + SO4-2 = VSO4+ - log_k 2.674 - delta_h 0 kJ - -gamma 0 0 - # Id: 9017320 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -VO+2 + SO4-2 = VOSO4 - log_k 2.44 - delta_h 17 kJ - -gamma 0 0 - # Id: 9027320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -VO2+ + SO4-2 = VO2SO4- - log_k 1.378 - delta_h 0 kJ - -gamma 0 0 - # Id: 9037320 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 -Be+2 + SO4-2 = BeSO4 - log_k 2.19 - delta_h 29 kJ - -gamma 0 0 - # Id: 1107321 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Be+2 + 2SO4-2 = Be(SO4)2-2 - log_k 2.596 - delta_h 0 kJ - -gamma 0 0 - # Id: 1107322 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Mg+2 + SO4-2 = MgSO4 - log_k 2.26 - delta_h 5.8 kJ - -gamma 0 0 - # Id: 4607320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ca+2 + SO4-2 = CaSO4 - log_k 2.36 - delta_h 7.1 kJ - -gamma 0 0 - # Id: 1507320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Sr+2 + SO4-2 = SrSO4 - log_k 2.3 - delta_h 8 kJ - -gamma 0 0 - # Id: 8007321 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Li+ + SO4-2 = LiSO4- - log_k 0.64 - delta_h 0 kJ - -gamma 5 0 - # Id: 4407320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Na+ + SO4-2 = NaSO4- - log_k 0.73 - delta_h 1 kJ - -gamma 5.4 0 - # Id: 5007320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -K+ + SO4-2 = KSO4- - log_k 0.85 - delta_h 4.1 kJ - -gamma 5.4 0 - # Id: 4107320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -HSe- + H+ = H2Se - log_k 3.89 - delta_h 3.3 kJ - -gamma 0 0 - # Id: 3307600 - # log K source: NIST46.3 - # Delta H source: NIST2.1.1 - #T and ionic strength: 0.00 25.0 -2Ag+ + HSe- = Ag2Se + H+ - log_k 34.911 - delta_h 0 kJ - -gamma 0 0 - # Id: 207600 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Ag+ + H2O + 2HSe- = AgOH(Se)2-4 + 3H+ - log_k -20.509 - delta_h 0 kJ - -gamma 0 0 - # Id: 207601 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Mn+2 + HSe- = MnSe + H+ - log_k -5.385 - delta_h 0 kJ - -gamma 0 0 - # Id: 4707600 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -HSeO3- = SeO3-2 + H+ - log_k -8.4 - delta_h 5.02 kJ - -gamma 0 0 - # Id: 3307611 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -HSeO3- + H+ = H2SeO3 - log_k 2.63 - delta_h 6.2 kJ - -gamma 0 0 - # Id: 3307610 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Cd+2 + 2HSeO3- = Cd(SeO3)2-2 + 2H+ - log_k -10.884 - delta_h 0 kJ - -gamma 0 0 - # Id: 1607610 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Ag+ + HSeO3- = AgSeO3- + H+ - log_k -5.592 - delta_h 0 kJ - -gamma 0 0 - # Id: 207610 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Ag+ + 2HSeO3- = Ag(SeO3)2-3 + 2H+ - log_k -13.04 - delta_h 0 kJ - -gamma 0 0 - # Id: 207611 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Fe+3 + HSeO3- = FeHSeO3+2 - log_k 3.422 - delta_h 25 kJ - -gamma 0 0 - # Id: 2817610 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 -SeO4-2 + H+ = HSeO4- - log_k 1.7 - delta_h 23 kJ - -gamma 0 0 - # Id: 3307620 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Zn+2 + SeO4-2 = ZnSeO4 - log_k 2.19 - delta_h 0 kJ - -gamma 0 0 - # Id: 9507620 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Zn+2 + 2SeO4-2 = Zn(SeO4)2-2 - log_k 2.196 - delta_h 0 kJ - -gamma 0 0 - # Id: 9507621 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Cd+2 + SeO4-2 = CdSeO4 - log_k 2.27 - delta_h 0 kJ - -gamma 0 0 - # Id: 1607620 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Ni+2 + SeO4-2 = NiSeO4 - log_k 2.67 - delta_h 14 kJ - -gamma 0 0 - # Id: 5407620 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Co+2 + SeO4-2 = CoSeO4 - log_k 2.7 - delta_h 12 kJ - -gamma 0 0 - # Id: 2007621 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Mn+2 + SeO4-2 = MnSeO4 - log_k 2.43 - delta_h 14 kJ - -gamma 0 0 - # Id: 4707620 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -NH4+ = NH3 + H+ - log_k -9.244 - delta_h -52 kJ - -gamma 0 0 - # Id: 3304900 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ag+ + NH4+ = AgNH3+ + H+ - log_k -5.934 - delta_h -72 kJ - -gamma 0 0 - # Id: 204901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ag+ + 2NH4+ = Ag(NH3)2+ + 2H+ - log_k -11.268 - delta_h -160 kJ - -gamma 0 0 - # Id: 204902 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Hg(OH)2 + H+ + NH4+ = HgNH3+2 + 2H2O - log_k 5.75 - delta_h 0 kJ - -gamma 0 0 - # Id: 3614900 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 2.00 22.0 -Hg(OH)2 + 2NH4+ = Hg(NH3)2+2 + 2H2O - log_k 5.506 - delta_h -246.72 kJ - -gamma 0 0 - # Id: 3614901 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 -Hg(OH)2 + 3NH4+ = Hg(NH3)3+2 + 2H2O + H+ - log_k -3.138 - delta_h -312.72 kJ - -gamma 0 0 - # Id: 3614902 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 2.00 25.0 -Hg(OH)2 + 4NH4+ = Hg(NH3)4+2 + 2H2O + 2H+ - log_k -11.482 - delta_h -379.72 kJ - -gamma 0 0 - # Id: 3614903 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.10 25.0 -Cu+2 + NH4+ = CuNH3+2 + H+ - log_k -5.234 - delta_h -72 kJ - -gamma 0 0 - # Id: 2314901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ni+2 + NH4+ = NiNH3+2 + H+ - log_k -6.514 - delta_h -67 kJ - -gamma 0 0 - # Id: 5404901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Ni+2 + 2NH4+ = Ni(NH3)2+2 + 2H+ - log_k -13.598 - delta_h -111.6 kJ - -gamma 0 0 - # Id: 5404902 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Co+2 + NH4+ = Co(NH3)+2 + H+ - log_k -7.164 - delta_h -65 kJ - -gamma 0 0 - # Id: 2004900 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Co+2 + 2NH4+ = Co(NH3)2+2 + 2H+ - log_k -14.778 - delta_h 0 kJ - -gamma 0 0 - # Id: 2004901 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 2.00 25.0 -Co+2 + 3NH4+ = Co(NH3)3+2 + 3H+ - log_k -22.922 - delta_h 0 kJ - -gamma 0 0 - # Id: 2004902 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 2.00 25.0 -Co+2 + 4NH4+ = Co(NH3)4+2 + 4H+ - log_k -31.446 - delta_h 0 kJ - -gamma 0 0 - # Id: 2004903 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 2.00 30.0 -Co+2 + 5NH4+ = Co(NH3)5+2 + 5H+ - log_k -40.47 - delta_h 0 kJ - -gamma 0 0 - # Id: 2004904 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 2.00 30.0 -Co+3 + 6NH4+ + H2O = Co(NH3)6OH+2 + 7H+ - log_k -43.7148 - delta_h 0 kJ - -gamma 0 0 - # Id: 2014901 - # log K source: NIST2.1.1 - # Delta H source: MTQ3.11 - #T and ionic strength: -Co+3 + 5NH4+ + Cl- = Co(NH3)5Cl+2 + 5H+ - log_k -17.9584 - delta_h 113.38 kJ - -gamma 0 0 - # Id: 2014902 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Co+3 + 6NH4+ + Cl- = Co(NH3)6Cl+2 + 6H+ - log_k -33.9179 - delta_h 104.34 kJ - -gamma 0 0 - # Id: 2014903 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Co+3 + 6NH4+ + Br- = Co(NH3)6Br+2 + 6H+ - log_k -33.8884 - delta_h 110.57 kJ - -gamma 0 0 - # Id: 2014904 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Co+3 + 6NH4+ + I- = Co(NH3)6I+2 + 6H+ - log_k -33.4808 - delta_h 115.44 kJ - -gamma 0 0 - # Id: 2014905 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Co+3 + 6NH4+ + SO4-2 = Co(NH3)6SO4+ + 6H+ - log_k -28.9926 - delta_h 124.5 kJ - -gamma 0 0 - # Id: 2014906 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Cr(OH)2+ + 6NH4+ = Cr(NH3)6+3 + 2H2O + 4H+ - log_k -32.8952 - delta_h 0 kJ - -gamma 0 0 - # Id: 2114900 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 4.50 25.0 -Cr(OH)2+ + 5NH4+ = Cr(NH3)5OH+2 + 4H+ + H2O - log_k -30.2759 - delta_h 0 kJ - -gamma 0 0 - # Id: 2114901 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cr(OH)2+ + 6NH4+ + Cl- = Cr(NH3)6Cl+2 + 2H2O + 4H+ - log_k -31.7932 - delta_h 0 kJ - -gamma 0 0 - # Id: 2114904 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cr(OH)2+ + 6NH4+ + Br- = Cr(NH3)6Br+2 + 4H+ + 2H2O - log_k -31.887 - delta_h 0 kJ - -gamma 0 0 - # Id: 2114905 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cr(OH)2+ + 6NH4+ + I- = Cr(NH3)6I+2 + 4H+ + 2H2O - log_k -32.008 - delta_h 0 kJ - -gamma 0 0 - # Id: 2114906 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -#Cr(OH)2+ + 4NH4+ = cis+ + 4H+ -# log_k -29.8574 -# delta_h 0 kJ -# -gamma 0 0 -# # Id: 4902113 -# # log K source: MTQ3.11 -# # Delta H source: MTQ3.11 -# #T and ionic strength: -#Cr(OH)2+ + 4NH4+ = trans+ + 4H+ -# log_k -30.5537 -# delta_h 0 kJ -# -gamma 0 0 -# # Id: 4902114 -# # log K source: MTQ3.11 -# # Delta H source: MTQ3.11 -# #T and ionic strength: -Ca+2 + NH4+ = CaNH3+2 + H+ - log_k -9.144 - delta_h 0 kJ - -gamma 0 0 - # Id: 1504901 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 -Ca+2 + 2NH4+ = Ca(NH3)2+2 + 2H+ - log_k -18.788 - delta_h 0 kJ - -gamma 0 0 - # Id: 1504902 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 -Sr+2 + NH4+ = SrNH3+2 + H+ - log_k -9.344 - delta_h 0 kJ - -gamma 0 0 - # Id: 8004901 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 -Ba+2 + NH4+ = BaNH3+2 + H+ - log_k -9.444 - delta_h 0 kJ - -gamma 0 0 - # Id: 1004901 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 -Tl+ + NO2- = TlNO2 - log_k 0.83 - delta_h 0 kJ - -gamma 0 0 - # Id: 8704910 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Ag+ + NO2- = AgNO2 - log_k 2.32 - delta_h -29 kJ - -gamma 0 0 - # Id: 204911 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ag+ + 2NO2- = Ag(NO2)2- - log_k 2.51 - delta_h -46 kJ - -gamma 0 0 - # Id: 204910 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Cu+2 + NO2- = CuNO2+ - log_k 2.02 - delta_h 0 kJ - -gamma 0 0 - # Id: 2314911 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Cu+2 + 2NO2- = Cu(NO2)2 - log_k 3.03 - delta_h 0 kJ - -gamma 0 0 - # Id: 2314912 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Co+2 + NO2- = CoNO2+ - log_k 0.848 - delta_h 0 kJ - -gamma 0 0 - # Id: 2004911 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Sn(OH)2 + 2H+ + NO3- = SnNO3+ + 2H2O - log_k 7.942 - delta_h 0 kJ - -gamma 0 0 - # Id: 7904921 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Pb+2 + NO3- = PbNO3+ - log_k 1.17 - delta_h 2 kJ - -gamma 0 0 - # Id: 6004920 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Pb+2 + 2NO3- = Pb(NO3)2 - log_k 1.4 - delta_h -6.6 kJ - -gamma 0 0 - # Id: 6004921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Tl+ + NO3- = TlNO3 - log_k 0.33 - delta_h -2 kJ - -gamma 0 0 - # Id: 8704920 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Tl(OH)3 + NO3- + 3H+ = TlNO3+2 + 3H2O - log_k 7.0073 - delta_h 0 kJ - -gamma 0 0 - # Id: 8714920 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cd+2 + NO3- = CdNO3+ - log_k 0.5 - delta_h -21 kJ - -gamma 0 0 - # Id: 1604920 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Cd+2 + 2NO3- = Cd(NO3)2 - log_k 0.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 1604921 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + NO3- = HgNO3+ + 2H2O - log_k 5.7613 - delta_h 0 kJ - -gamma 0 0 - # Id: 3614920 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 3.00 25.0 -Hg(OH)2 + 2H+ + 2NO3- = Hg(NO3)2 + 2H2O - log_k 5.38 - delta_h 0 kJ - -gamma 0 0 - # Id: 3614921 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 3.00 25.0 -Cu+2 + NO3- = CuNO3+ - log_k 0.5 - delta_h -4.1 kJ - -gamma 0 0 - # Id: 2314921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Cu+2 + 2NO3- = Cu(NO3)2 - log_k -0.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 2314922 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Zn+2 + NO3- = ZnNO3+ - log_k 0.4 - delta_h -4.6 kJ - -gamma 0 0 - # Id: 9504921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Zn+2 + 2NO3- = Zn(NO3)2 - log_k -0.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 9504922 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Ag+ + NO3- = AgNO3 - log_k -0.1 - delta_h 22.6 kJ - -gamma 0 0 - # Id: 204920 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ni+2 + NO3- = NiNO3+ - log_k 0.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 5404921 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Co+2 + NO3- = CoNO3+ - log_k 0.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2004921 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Co+2 + 2NO3- = Co(NO3)2 - log_k 0.5085 - delta_h 0 kJ - -gamma 0 0 - # Id: 2004922 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 -Fe+3 + NO3- = FeNO3+2 - log_k 1 - delta_h -37 kJ - -gamma 0 0 - # Id: 2814921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Mn+2 + NO3- = MnNO3+ - log_k 0.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 4704921 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Mn+2 + 2NO3- = Mn(NO3)2 - log_k 0.6 - delta_h -1.6569 kJ - -gamma 0 0 - # Id: 4704920 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Cr(OH)2+ + NO3- + 2H+ = CrNO3+2 + 2H2O - log_k 8.2094 - delta_h -65.4378 kJ - -gamma 0 0 - # Id: 2114920 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -UO2+2 + NO3- = UO2NO3+ - log_k 0.3 - delta_h -12 kJ - -gamma 0 0 - # Id: 8934921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -VO2+ + NO3- = VO2NO3 - log_k -0.296 - delta_h 0 kJ - -gamma 0 0 - # Id: 9034920 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 -Ca+2 + NO3- = CaNO3+ - log_k 0.5 - delta_h -5.4 kJ - -gamma 0 0 - # Id: 1504921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Sr+2 + NO3- = SrNO3+ - log_k 0.6 - delta_h -10 kJ - -gamma 0 0 - # Id: 8004921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ba+2 + NO3- = BaNO3+ - log_k 0.7 - delta_h -13 kJ - -gamma 0 0 - # Id: 1004921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -H+ + Cyanide- = HCyanide - log_k 9.21 - delta_h -43.63 kJ - -gamma 0 0 - # Id: 3301431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Cd+2 + Cyanide- = CdCyanide+ - log_k 6.01 - delta_h -30 kJ - -gamma 0 0 - # Id: 1601431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Cd+2 + 2Cyanide- = Cd(Cyanide)2 - log_k 11.12 - delta_h -54.3 kJ - -gamma 0 0 - # Id: 1601432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Cd+2 + 3Cyanide- = Cd(Cyanide)3- - log_k 15.65 - delta_h -90.3 kJ - -gamma 0 0 - # Id: 1601433 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Cd+2 + 4Cyanide- = Cd(Cyanide)4-2 - log_k 17.92 - delta_h -112 kJ - -gamma 0 0 - # Id: 1601434 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + Cyanide- = HgCyanide+ + 2H2O - log_k 23.194 - delta_h -136.72 kJ - -gamma 0 0 - # Id: 3611431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + 2Cyanide- = Hg(Cyanide)2 + 2H2O - log_k 38.944 - delta_h 154.28 kJ - -gamma 0 0 - # Id: 3611432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + 3Cyanide- = Hg(Cyanide)3- + 2H2O - log_k 42.504 - delta_h -262.72 kJ - -gamma 0 0 - # Id: 3611433 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + 4Cyanide- = Hg(Cyanide)4-2 + 2H2O - log_k 45.164 - delta_h -288.72 kJ - -gamma 0 0 - # Id: 3611434 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Cu+ + 2Cyanide- = Cu(Cyanide)2- - log_k 21.9145 - delta_h -121 kJ - -gamma 0 0 - # Id: 2301432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Cu+ + 3Cyanide- = Cu(Cyanide)3-2 - log_k 27.2145 - delta_h -167.4 kJ - -gamma 0 0 - # Id: 2301433 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Cu+ + 4Cyanide- = Cu(Cyanide)4-3 - log_k 28.7145 - delta_h -214.2 kJ - -gamma 0 0 - # Id: 2301431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ag+ + 2Cyanide- = Ag(Cyanide)2- - log_k 20.48 - delta_h -137 kJ - -gamma 0 0 - # Id: 201432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ag+ + 3Cyanide- = Ag(Cyanide)3-2 - log_k 21.7 - delta_h -140 kJ - -gamma 0 0 - # Id: 201433 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ag+ + H2O + Cyanide- = Ag(Cyanide)OH- + H+ - log_k -0.777 - delta_h 0 kJ - -gamma 0 0 - # Id: 201431 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Ni+2 + 4Cyanide- = Ni(Cyanide)4-2 - log_k 30.2 - delta_h -180 kJ - -gamma 0 0 - # Id: 5401431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ni+2 + 4Cyanide- + H+ = NiH(Cyanide)4- - log_k 36.0289 - delta_h 0 kJ - -gamma 0 0 - # Id: 5401432 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 -Ni+2 + 4Cyanide- + 2H+ = NiH2Cyanide4 - log_k 40.7434 - delta_h 0 kJ - -gamma 0 0 - # Id: 5401433 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 -Ni+2 + 4Cyanide- + 3H+ = NiH3(Cyanide)4+ - log_k 43.3434 - delta_h 0 kJ - -gamma 0 0 - # Id: 5401434 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 -Co+2 + 3Cyanide- = Co(Cyanide)3- - log_k 14.312 - delta_h 0 kJ - -gamma 0 0 - # Id: 2001431 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 -Co+2 + 5Cyanide- = Co(Cyanide)5-3 - log_k 23 - delta_h -257 kJ - -gamma 0 0 - # Id: 2001432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 1.00 25.0 -Fe+2 + 6Cyanide- = Fe(Cyanide)6-4 - log_k 35.4 - delta_h -358 kJ - -gamma 0 0 - # Id: 2801431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -H+ + Fe+2 + 6Cyanide- = HFe(Cyanide)6-3 - log_k 39.71 - delta_h -356 kJ - -gamma 0 0 - # Id: 2801432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -2H+ + Fe+2 + 6Cyanide- = H2Fe(Cyanide)6-2 - log_k 42.11 - delta_h -352 kJ - -gamma 0 0 - # Id: 2801433 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Fe+3 + 6Cyanide- = Fe(Cyanide)6-3 - log_k 43.6 - delta_h -293 kJ - -gamma 0 0 - # Id: 2811431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -2Fe+3 + 6Cyanide- = Fe2(Cyanide)6 - log_k 47.6355 - delta_h -218 kJ - -gamma 0 0 - # Id: 2811432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 -Sn(OH)2 + Fe+3 + 6Cyanide- + 2H+ = SnFe(Cyanide)6- + 2H2O - log_k 53.54 - delta_h 0 kJ - -gamma 0 0 - # Id: 7901431 - # log K source: Ba1987 - # Delta H source: - #T and ionic strength: 0.00 25.0 -NH4+ + Fe+2 + 6Cyanide- = NH4Fe(Cyanide)6-3 - log_k 37.7 - delta_h -354 kJ - -gamma 0 0 - # Id: 4901431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Tl+ + Fe+2 + 6Cyanide- = TlFe(Cyanide)6-3 - log_k 38.4 - delta_h -365.5 kJ - -gamma 0 0 - # Id: 8701432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Mg+2 + Fe+3 + 6Cyanide- = MgFe(Cyanide)6- - log_k 46.39 - delta_h -290 kJ - -gamma 0 0 - # Id: 4601431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Mg+2 + Fe+2 + 6Cyanide- = MgFe(Cyanide)6-2 - log_k 39.21 - delta_h -346 kJ - -gamma 0 0 - # Id: 4601432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ca+2 + Fe+3 + 6Cyanide- = CaFe(Cyanide)6- - log_k 46.43 - delta_h -291 kJ - -gamma 0 0 - # Id: 1501431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ca+2 + Fe+2 + 6Cyanide- = CaFe(Cyanide)6-2 - log_k 39.1 - delta_h -347 kJ - -gamma 0 0 - # Id: 1501432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -2Ca+2 + Fe+2 + 6Cyanide- = Ca2Fe(Cyanide)6 - log_k 40.6 - delta_h -350.201 kJ - -gamma 0 0 - # Id: 1501433 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Sr+2 + Fe+3 + 6Cyanide- = SrFe(Cyanide)6- - log_k 46.45 - delta_h -292 kJ - -gamma 0 0 - # Id: 8001431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Sr+2 + Fe+2 + 6Cyanide- = SrFe(Cyanide)6-2 - log_k 39.1 - delta_h -350 kJ - -gamma 0 0 - # Id: 8001432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ba+2 + Fe+2 + 6Cyanide- = BaFe(Cyanide)6-2 - log_k 39.19 - delta_h -342 kJ - -gamma 0 0 - # Id: 1001430 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ba+2 + Fe+3 + 6Cyanide- = BaFe(Cyanide)6- - log_k 46.48 - delta_h -292 kJ - -gamma 0 0 - # Id: 1001431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Na+ + Fe+2 + 6Cyanide- = NaFe(Cyanide)6-3 - log_k 37.6 - delta_h -354 kJ - -gamma 0 0 - # Id: 5001431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -K+ + Fe+2 + 6Cyanide- = KFe(Cyanide)6-3 - log_k 37.75 - delta_h -353.9 kJ - -gamma 0 0 - # Id: 4101433 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -K+ + Fe+3 + 6Cyanide- = KFe(Cyanide)6-2 - log_k 45.04 - delta_h -291 kJ - -gamma 0 0 - # Id: 4101430 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -H+ + PO4-3 = HPO4-2 - log_k 12.375 - delta_h -15 kJ - -gamma 5 0 - # Id: 3305800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -2H+ + PO4-3 = H2PO4- - log_k 19.573 - delta_h -18 kJ - -gamma 5.4 0 - # Id: 3305801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -3H+ + PO4-3 = H3PO4 - log_k 21.721 - delta_h -10.1 kJ - -gamma 0 0 - # Id: 3305802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Co+2 + H+ + PO4-3 = CoHPO4 - log_k 15.4128 - delta_h 0 kJ - -gamma 0 0 - # Id: 2005800 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 -Fe+2 + 2H+ + PO4-3 = FeH2PO4+ - log_k 22.273 - delta_h 0 kJ - -gamma 5.4 0 - # Id: 2805800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Fe+2 + H+ + PO4-3 = FeHPO4 - log_k 15.975 - delta_h 0 kJ - -gamma 0 0 - # Id: 2805801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Fe+3 + 2H+ + PO4-3 = FeH2PO4+2 - log_k 23.8515 - delta_h 0 kJ - -gamma 5.4 0 - # Id: 2815801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 -Fe+3 + H+ + PO4-3 = FeHPO4+ - log_k 22.292 - delta_h -30.5432 kJ - -gamma 5.4 0 - # Id: 2815800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 -Cr(OH)2+ + 4H+ + PO4-3 = CrH2PO4+2 + 2H2O - log_k 31.9068 - delta_h 0 kJ - -gamma 0 0 - # Id: 2115800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -U+4 + PO4-3 + H+ = UHPO4+2 - log_k 24.443 - delta_h 31.38 kJ - -gamma 0 0 - # Id: 8915800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -U+4 + 2PO4-3 + 2H+ = U(HPO4)2 - log_k 46.833 - delta_h 7.1128 kJ - -gamma 0 0 - # Id: 8915801 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -U+4 + 3PO4-3 + 3H+ = U(HPO4)3-2 - log_k 67.564 - delta_h -32.6352 kJ - -gamma 0 0 - # Id: 8915802 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -U+4 + 4PO4-3 + 4H+ = U(HPO4)4-4 - log_k 88.483 - delta_h -110.876 kJ - -gamma 0 0 - # Id: 8915803 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -UO2+2 + H+ + PO4-3 = UO2HPO4 - log_k 19.655 - delta_h -8.7864 kJ - -gamma 0 0 - # Id: 8935800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -UO2+2 + 2PO4-3 + 2H+ = UO2(HPO4)2-2 - log_k 42.988 - delta_h -47.6934 kJ - -gamma 0 0 - # Id: 8935801 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -UO2+2 + 2H+ + PO4-3 = UO2H2PO4+ - log_k 22.833 - delta_h -15.4808 kJ - -gamma 0 0 - # Id: 8935802 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -UO2+2 + 2PO4-3 + 4H+ = UO2(H2PO4)2 - log_k 44.7 - delta_h -69.036 kJ - -gamma 0 0 - # Id: 8935803 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -UO2+2 + 3PO4-3 + 6H+ = UO2(H2PO4)3- - log_k 66.245 - delta_h -119.662 kJ - -gamma 0 0 - # Id: 8935804 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -UO2+2 + PO4-3 = UO2PO4- - log_k 13.25 - delta_h 0 kJ - -gamma 0 0 - # Id: 8935805 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Mg+2 + PO4-3 = MgPO4- - log_k 4.654 - delta_h 12.9704 kJ - -gamma 5.4 0 - # Id: 4605800 - # log K source: SCD3.02 (1993 GMa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.20 25.0 -Mg+2 + 2H+ + PO4-3 = MgH2PO4+ - log_k 21.2561 - delta_h -4.6861 kJ - -gamma 5.4 0 - # Id: 4605801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 37.0 -Mg+2 + H+ + PO4-3 = MgHPO4 - log_k 15.175 - delta_h -3 kJ - -gamma 0 0 - # Id: 4605802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ca+2 + H+ + PO4-3 = CaHPO4 - log_k 15.035 - delta_h -3 kJ - -gamma 0 0 - # Id: 1505800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ca+2 + PO4-3 = CaPO4- - log_k 6.46 - delta_h 12.9704 kJ - -gamma 5.4 0 - # Id: 1505801 - # log K source: SCD3.02 (1993 GMa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Ca+2 + 2H+ + PO4-3 = CaH2PO4+ - log_k 20.923 - delta_h -6 kJ - -gamma 5.4 0 - # Id: 1505802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Sr+2 + H+ + PO4-3 = SrHPO4 - log_k 14.8728 - delta_h 0 kJ - -gamma 0 0 - # Id: 8005800 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 -Sr+2 + 2H+ + PO4-3 = SrH2PO4+ - log_k 20.4019 - delta_h 0 kJ - -gamma 0 0 - # Id: 8005801 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 20.0 -Na+ + H+ + PO4-3 = NaHPO4- - log_k 13.445 - delta_h 0 kJ - -gamma 5.4 0 - # Id: 5005800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -K+ + H+ + PO4-3 = KHPO4- - log_k 13.255 - delta_h 0 kJ - -gamma 5.4 0 - # Id: 4105800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -H3AsO3 = AsO3-3 + 3H+ - log_k -34.744 - delta_h 84.726 kJ - -gamma 0 0 - # Id: 3300602 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -H3AsO3 = HAsO3-2 + 2H+ - log_k -21.33 - delta_h 59.4086 kJ - -gamma 0 0 - # Id: 3300601 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -H3AsO3 = H2AsO3- + H+ - log_k -9.29 - delta_h 27.41 kJ - -gamma 0 0 - # Id: 3300600 - # log K source: NIST46.4 - # Delta H source: NIST2.1.1 - #T and ionic strength: 0.00 25.0 -H3AsO3 + H+ = H4AsO3+ - log_k -0.305 - delta_h 0 kJ - -gamma 0 0 - # Id: 3300603 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -H3AsO4 = AsO4-3 + 3H+ - log_k -20.7 - delta_h 12.9 kJ - -gamma 0 0 - # Id: 3300613 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -H3AsO4 = HAsO4-2 + 2H+ - log_k -9.2 - delta_h -4.1 kJ - -gamma 0 0 - # Id: 3300612 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -H3AsO4 = H2AsO4- + H+ - log_k -2.24 - delta_h -7.1 kJ - -gamma 0 0 - # Id: 3300611 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Sb(OH)3 + H2O = Sb(OH)4- + H+ - log_k -12.0429 - delta_h 69.8519 kJ - -gamma 0 0 - # Id: 7400020 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: -Sb(OH)3 + H+ = Sb(OH)2+ + H2O - log_k 1.3853 - delta_h 0 kJ - -gamma 0 0 - # Id: 7403302 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: -Sb(OH)3 = HSbO2 + H2O - log_k -0.0105 - delta_h -0.13 kJ - -gamma 0 0 - # Id: 7400021 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Sb(OH)3 = SbO2- + H2O + H+ - log_k -11.8011 - delta_h 70.1866 kJ - -gamma 0 0 - # Id: 7403301 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: -Sb(OH)3 + H+ = SbO+ + 2H2O - log_k 0.9228 - delta_h 8.2425 kJ - -gamma 0 0 - # Id: 7403300 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: -Sb(OH)6- = SbO3- + 3H2O - log_k 2.9319 - delta_h 0 kJ - -gamma 0 0 - # Id: 7410021 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: -Sb(OH)6- + 2H+ = SbO2+ + 4H2O - log_k 2.3895 - delta_h 0 kJ - -gamma 0 0 - # Id: 7413300 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: -H+ + CO3-2 = HCO3- - log_k 10.329 - delta_h -14.6 kJ - -gamma 5.4 0 - # Id: 3301400 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -2H+ + CO3-2 = H2CO3 - log_k 16.681 - delta_h -23.76 kJ - -gamma 0 0 - # Id: 3301401 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Pb+2 + 2CO3-2 = Pb(CO3)2-2 - log_k 9.938 - delta_h 0 kJ - -gamma 0 0 - # Id: 6001400 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 -Pb+2 + CO3-2 = PbCO3 - log_k 6.478 - delta_h 0 kJ - -gamma 0 0 - # Id: 6001401 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 -Pb+2 + CO3-2 + H+ = PbHCO3+ - log_k 13.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 6001402 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Zn+2 + CO3-2 = ZnCO3 - log_k 4.76 - delta_h 0 kJ - -gamma 0 0 - # Id: 9501401 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Zn+2 + H+ + CO3-2 = ZnHCO3+ - log_k 11.829 - delta_h 0 kJ - -gamma 0 0 - # Id: 9501400 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + CO3-2 = HgCO3 + 2H2O - log_k 18.272 - delta_h 0 kJ - -gamma 0 0 - # Id: 3611401 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 -Hg(OH)2 + 2H+ + 2CO3-2 = Hg(CO3)2-2 + 2H2O - log_k 21.772 - delta_h 0 kJ - -gamma 0 0 - # Id: 3611402 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 -Hg(OH)2 + 3H+ + CO3-2 = HgHCO3+ + 2H2O - log_k 22.542 - delta_h 0 kJ - -gamma 0 0 - # Id: 3611403 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 -Cd+2 + CO3-2 = CdCO3 - log_k 4.3578 - delta_h 0 kJ - -gamma 0 0 - # Id: 1601401 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 -Cd+2 + H+ + CO3-2 = CdHCO3+ - log_k 10.6863 - delta_h 0 kJ - -gamma 0 0 - # Id: 1601400 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 3.00 25.0 -Cd+2 + 2CO3-2 = Cd(CO3)2-2 - log_k 7.2278 - delta_h 0 kJ - -gamma 0 0 - # Id: 1601403 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 20.0 -Cu+2 + CO3-2 = CuCO3 - log_k 6.77 - delta_h 0 kJ - -gamma 0 0 - # Id: 2311400 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Cu+2 + H+ + CO3-2 = CuHCO3+ - log_k 12.129 - delta_h 0 kJ - -gamma 0 0 - # Id: 2311402 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Cu+2 + 2CO3-2 = Cu(CO3)2-2 - log_k 10.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2311401 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Ni+2 + CO3-2 = NiCO3 - log_k 4.5718 - delta_h 0 kJ - -gamma 0 0 - # Id: 5401401 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.70 25.0 -Ni+2 + H+ + CO3-2 = NiHCO3+ - log_k 12.4199 - delta_h 0 kJ - -gamma 0 0 - # Id: 5401400 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.70 25.0 -Co+2 + CO3-2 = CoCO3 - log_k 4.228 - delta_h 0 kJ - -gamma 0 0 - # Id: 2001400 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 -Co+2 + H+ + CO3-2 = CoHCO3+ - log_k 12.2199 - delta_h 0 kJ - -gamma 0 0 - # Id: 2001401 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.70 25.0 -Fe+2 + H+ + CO3-2 = FeHCO3+ - log_k 11.429 - delta_h 0 kJ - -gamma 6 0 - # Id: 2801400 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Mn+2 + H+ + CO3-2 = MnHCO3+ - log_k 11.629 - delta_h -10.6 kJ - -gamma 5 0 - # Id: 4701400 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -UO2+2 + CO3-2 = UO2CO3 - log_k 9.6 - delta_h 4 kJ - -gamma 0 0 - # Id: 8931400 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -UO2+2 + 2CO3-2 = UO2(CO3)2-2 - log_k 16.9 - delta_h 16 kJ - -gamma 0 0 - # Id: 8931401 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -UO2+2 + 3CO3-2 = UO2(CO3)3-4 - log_k 21.6 - delta_h -40 kJ - -gamma 0 0 - # Id: 8931402 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Be+2 + CO3-2 = BeCO3 - log_k 6.2546 - delta_h 0 kJ - -gamma 0 0 - # Id: 1101401 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 3.00 25.0 -Mg+2 + CO3-2 = MgCO3 - log_k 2.92 - delta_h 12 kJ - -gamma 0 0 - # Id: 4601400 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Mg+2 + H+ + CO3-2 = MgHCO3+ - log_k 11.339 - delta_h -10.6 kJ - -gamma 4 0 - # Id: 4601401 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Ca+2 + H+ + CO3-2 = CaHCO3+ - log_k 11.599 - delta_h 5.4 kJ - -gamma 6 0 - # Id: 1501400 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -CO3-2 + Ca+2 = CaCO3 - log_k 3.2 - delta_h 16 kJ - -gamma 0 0 - # Id: 1501401 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -Sr+2 + CO3-2 = SrCO3 - log_k 2.81 - delta_h 20 kJ - -gamma 0 0 - # Id: 8001401 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Sr+2 + H+ + CO3-2 = SrHCO3+ - log_k 11.539 - delta_h 10.4 kJ - -gamma 6 0 - # Id: 8001400 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ba+2 + CO3-2 = BaCO3 - log_k 2.71 - delta_h 16 kJ - -gamma 0 0 - # Id: 1001401 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ba+2 + H+ + CO3-2 = BaHCO3+ - log_k 11.309 - delta_h 10.4 kJ - -gamma 6 0 - # Id: 1001400 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Na+ + CO3-2 = NaCO3- - log_k 1.27 - delta_h -20.35 kJ - -gamma 5.4 0 - # Id: 5001400 - # log K source: NIST46.3 - # Delta H source: NIST2.1.1 - #T and ionic strength: 0.00 25.0 -Na+ + H+ + CO3-2 = NaHCO3 - log_k 10.079 - delta_h -28.3301 kJ - -gamma 0 0 - # Id: 5001401 - # log K source: NIST46.3 - # Delta H source: NIST2.1.1 - #T and ionic strength: 0.00 25.0 -H4SiO4 = H2SiO4-2 + 2H+ - log_k -23.04 - delta_h 61 kJ - -gamma 5.4 0 - # Id: 3307701 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -H4SiO4 = H3SiO4- + H+ - log_k -9.84 - delta_h 20 kJ - -gamma 4 0 - # Id: 3307700 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -UO2+2 + H4SiO4 = UO2H3SiO4+ + H+ - log_k -1.9111 - delta_h 0 kJ - -gamma 0 0 - # Id: 8937700 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 -H3BO3 = H2BO3- + H+ - log_k -9.236 - delta_h 13 kJ - -gamma 2.5 0 - # Id: 3300900 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -2H3BO3 = H5(BO3)2- + H+ - log_k -9.306 - delta_h 8.4 kJ - -gamma 2.5 0 - # Id: 3300901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -3H3BO3 = H8(BO3)3- + H+ - log_k -7.306 - delta_h 29.4 kJ - -gamma 2.5 0 - # Id: 3300902 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ag+ + H3BO3 = AgH2BO3 + H+ - log_k -8.036 - delta_h 0 kJ - -gamma 2.5 0 - # Id: 200901 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Mg+2 + H3BO3 = MgH2BO3+ + H+ - log_k -7.696 - delta_h 13 kJ - -gamma 2.5 0 - # Id: 4600901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ca+2 + H3BO3 = CaH2BO3+ + H+ - log_k -7.476 - delta_h 17 kJ - -gamma 2.5 0 - # Id: 1500901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Sr+2 + H3BO3 = SrH2BO3+ + H+ - log_k -7.686 - delta_h 17 kJ - -gamma 2.5 0 - # Id: 8000901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ba+2 + H3BO3 = BaH2BO3+ + H+ - log_k -7.746 - delta_h 17 kJ - -gamma 2.5 0 - # Id: 1000901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Na+ + H3BO3 = NaH2BO3 + H+ - log_k -9.036 - delta_h 0 kJ - -gamma 2.5 0 - # Id: 5000901 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -CrO4-2 + H+ = HCrO4- - log_k 6.51 - delta_h 2 kJ - -gamma 0 0 - # Id: 2123300 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -CrO4-2 + 2H+ = H2CrO4 - log_k 6.4188 - delta_h 39 kJ - -gamma 0 0 - # Id: 2123301 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 20.0 -2CrO4-2 + 2H+ = Cr2O7-2 + H2O - log_k 14.56 - delta_h -15 kJ - -gamma 0 0 - # Id: 2123302 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -CrO4-2 + Cl- + 2H+ = CrO3Cl- + H2O - log_k 7.3086 - delta_h 0 kJ - -gamma 0 0 - # Id: 2121800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -CrO4-2 + SO4-2 + 2H+ = CrO3SO4-2 + H2O - log_k 8.9937 - delta_h 0 kJ - -gamma 0 0 - # Id: 2127320 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -CrO4-2 + 4H+ + PO4-3 = CrO3H2PO4- + H2O - log_k 29.3634 - delta_h 0 kJ - -gamma 0 0 - # Id: 2125800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -CrO4-2 + 3H+ + PO4-3 = CrO3HPO4-2 + H2O - log_k 26.6806 - delta_h 0 kJ - -gamma 0 0 - # Id: 2125801 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -CrO4-2 + Na+ = NaCrO4- - log_k 0.6963 - delta_h 0 kJ - -gamma 0 0 - # Id: 5002120 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -K+ + CrO4-2 = KCrO4- - log_k 0.57 - delta_h 0 kJ - -gamma 0 0 - # Id: 4102120 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 18.0 -MoO4-2 + H+ = HMoO4- - log_k 4.2988 - delta_h 20 kJ - -gamma 0 0 - # Id: 3304801 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 20.0 -MoO4-2 + 2H+ = H2MoO4 - log_k 8.1636 - delta_h -26 kJ - -gamma 0 0 - # Id: 3304802 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 20.0 -7MoO4-2 + 8H+ = Mo7O24-6 + 4H2O - log_k 52.99 - delta_h -228 kJ - -gamma 0 0 - # Id: 3304803 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -7MoO4-2 + 9H+ = HMo7O24-5 + 4H2O - log_k 59.3768 - delta_h -218 kJ - -gamma 0 0 - # Id: 3304804 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -7MoO4-2 + 10H+ = H2Mo7O24-4 + 4H2O - log_k 64.159 - delta_h -215 kJ - -gamma 0 0 - # Id: 3304805 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -7MoO4-2 + 11H+ = H3Mo7O24-3 + 4H2O - log_k 67.405 - delta_h -217 kJ - -gamma 0 0 - # Id: 3304806 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 1.00 25.0 -6MoO4-2 + Al+3 + 6H+ = AlMo6O21-3 + 3H2O - log_k 54.9925 - delta_h 0 kJ - -gamma 0 0 - # Id: 304801 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 -MoO4-2 + 2Ag+ = Ag2MoO4 - log_k -0.4219 - delta_h -1.18 kJ - -gamma 0 0 - # Id: 204801 - # log K source: Bard85 - # Delta H source: Bard85 - #T and ionic strength: -VO2+ + 2H2O = VO4-3 + 4H+ - log_k -30.2 - delta_h -25 kJ - -gamma 0 0 - # Id: 9033303 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -VO2+ + 2H2O = HVO4-2 + 3H+ - log_k -15.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 9033302 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -VO2+ + 2H2O = H2VO4- + 2H+ - log_k -7.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 9033301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -VO2+ + 2H2O = H3VO4 + H+ - log_k -3.3 - delta_h 44.4759 kJ - -gamma 0 0 - # Id: 9033300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -2VO2+ + 3H2O = V2O7-4 + 6H+ - log_k -31.24 - delta_h -28 kJ - -gamma 0 0 - # Id: 9030020 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -2VO2+ + 3H2O = HV2O7-3 + 5H+ - log_k -20.67 - delta_h 0 kJ - -gamma 0 0 - # Id: 9030021 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -2VO2+ + 3H2O = H3V2O7- + 3H+ - log_k -3.79 - delta_h 0 kJ - -gamma 0 0 - # Id: 9030022 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -3VO2+ + 3H2O = V3O9-3 + 6H+ - log_k -15.88 - delta_h 0 kJ - -gamma 0 0 - # Id: 9030023 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -4VO2+ + 4H2O = V4O12-4 + 8H+ - log_k -20.56 - delta_h -87 kJ - -gamma 0 0 - # Id: 9030024 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 -10VO2+ + 8H2O = V10O28-6 + 16H+ - log_k -24.0943 - delta_h 0 kJ - -gamma 0 0 - # Id: 9030025 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 20.0 -10VO2+ + 8H2O = HV10O28-5 + 15H+ - log_k -15.9076 - delta_h 90.0397 kJ - -gamma 0 0 - # Id: 9030026 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 20.0 -10VO2+ + 8H2O = H2V10O28-4 + 14H+ - log_k -10.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 9030027 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 -Benzoate- + H+ = H(Benzoate) - log_k 4.202 - delta_h -0.4602 kJ - -gamma 0 0 - # Id: 3309171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Benzoate- + Pb+2 = Pb(Benzoate)+ - log_k 2.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Benzoate- + Al+3 = Al(Benzoate)+2 - log_k 2.05 - delta_h 0 kJ - -gamma 0 0 - # Id: 309171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Benzoate- + Al+3 + H2O = AlOH(Benzoate)+ + H+ - log_k -0.56 - delta_h 0 kJ - -gamma 0 0 - # Id: 309172 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Benzoate- + Zn+2 = Zn(Benzoate)+ - log_k 1.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509171 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Benzoate- + Cd+2 = Cd(Benzoate)+ - log_k 1.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2Benzoate- + Cd+2 = Cd(Benzoate)2 - log_k 1.82 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609172 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Benzoate- + Cu+2 = Cu(Benzoate)+ - log_k 2.19 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Benzoate- + Ag+ = Ag(Benzoate) - log_k 0.91 - delta_h 0 kJ - -gamma 0 0 - # Id: 209171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Benzoate- + Ni+2 = Ni(Benzoate)+ - log_k 1.86 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409171 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Co+2 + Benzoate- = Co(Benzoate)+ - log_k 1.0537 - delta_h 12 kJ - -gamma 0 0 - # Id: 2009171 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 30.0 -Benzoate- + Mn+2 = Mn(Benzoate)+ - log_k 2.06 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Benzoate- + Mg+2 = Mg(Benzoate)+ - log_k 1.26 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609171 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Benzoate- + Ca+2 = Ca(Benzoate)+ - log_k 1.55 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509171 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Phenylacetate- + H+ = H(Phenylacetate) - log_k 4.31 - delta_h 2.1757 kJ - -gamma 0 0 - # Id: 3309181 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Phenylacetate- + Zn+2 = Zn(Phenylacetate)+ - log_k 1.57 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509181 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Phenylacetate- + Cu+2 = Cu(Phenylacetate)+ - log_k 1.97 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319181 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Co+2 + Phenylacetate- = Co(Phenylacetate)+ - log_k 0.591 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009181 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 2.00 25.0 -Co+2 + 2Phenylacetate- = Co(Phenylacetate)2 - log_k 0.4765 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009182 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 2.00 25.0 -Isophthalate-2 + H+ = H(Isophthalate)- - log_k 4.5 - delta_h 1.6736 kJ - -gamma 0 0 - # Id: 3309201 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Isophthalate-2 + 2H+ = H2(Isophthalate) - log_k 8 - delta_h 1.6736 kJ - -gamma 0 0 - # Id: 3309202 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Isophthalate-2 + Pb+2 = Pb(Isophthalate) - log_k 2.99 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009201 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2Isophthalate-2 + Pb+2 = Pb(Isophthalate)2-2 - log_k 4.18 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009202 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Isophthalate-2 + Pb+2 + H+ = PbH(Isophthalate)+ - log_k 6.69 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009203 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Isophthalate-2 + Cd+2 = Cd(Isophthalate) - log_k 2.15 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609201 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2Isophthalate-2 + Cd+2 = Cd(Isophthalate)2-2 - log_k 2.99 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609202 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Isophthalate-2 + Cd+2 + H+ = CdH(Isophthalate)+ - log_k 5.73 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609203 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Isophthalate-2 + Ca+2 = Ca(Isophthalate) - log_k 2 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509200 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Isophthalate-2 + Ba+2 = Ba(Isophthalate) - log_k 1.55 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009201 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -H+ + Diethylamine = H(Diethylamine)+ - log_k 10.933 - delta_h -53.1368 kJ - -gamma 0 0 - # Id: 3309551 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Diethylamine = Zn(Diethylamine)+2 - log_k 2.74 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509551 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 2Diethylamine = Zn(Diethylamine)2+2 - log_k 5.27 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509552 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 3Diethylamine = Zn(Diethylamine)3+2 - log_k 7.71 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509553 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 4Diethylamine = Zn(Diethylamine)4+2 - log_k 9.84 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509554 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + Diethylamine = Cd(Diethylamine)+2 - log_k 2.73 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609551 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 2Diethylamine = Cd(Diethylamine)2+2 - log_k 4.86 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609552 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 3Diethylamine = Cd(Diethylamine)3+2 - log_k 6.37 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609553 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 4Diethylamine = Cd(Diethylamine)4+2 - log_k 7.32 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609554 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ag+ + Diethylamine = Ag(Diethylamine)+ - log_k 2.98 - delta_h 0 kJ - -gamma 0 0 - # Id: 209551 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Diethylamine = Ag(Diethylamine)2+ - log_k 6.38 - delta_h -44.7688 kJ - -gamma 0 0 - # Id: 209552 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Diethylamine = Ni(Diethylamine)+2 - log_k 2.78 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409551 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 2Diethylamine = Ni(Diethylamine)2+2 - log_k 4.97 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409552 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 3Diethylamine = Ni(Diethylamine)3+2 - log_k 6.72 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409553 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 4Diethylamine = Ni(Diethylamine)4+2 - log_k 7.93 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409554 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 5Diethylamine = Ni(Diethylamine)5+2 - log_k 8.87 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409555 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -H+ + Butylamine = H(Butylamine)+ - log_k 10.64 - delta_h -58.2831 kJ - -gamma 0 0 - # Id: 3309561 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Butylamine + 2H+ = Hg(Butylamine)+2 + 2H2O - log_k 14.84 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619561 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + 2Butylamine + 2H+ = Hg(Butylamine)2+2 + 2H2O - log_k 24.24 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619562 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + 3Butylamine + 2H+ = Hg(Butylamine)3+2 + 2H2O - log_k 25.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619563 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + 4Butylamine + 2H+ = Hg(Butylamine)4+2 + 2H2O - log_k 26.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619564 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + Butylamine = Ag(Butylamine)+ - log_k 3.42 - delta_h -16.736 kJ - -gamma 0 0 - # Id: 209561 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Butylamine = Ag(Butylamine)2+ - log_k 7.47 - delta_h -52.7184 kJ - -gamma 0 0 - # Id: 209562 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -H+ + Methylamine = H(Methylamine)+ - log_k 10.64 - delta_h -55.2288 kJ - -gamma 0 0 - # Id: 3309581 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + Methylamine = Cd(Methylamine)+2 - log_k 2.75 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609581 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 2Methylamine = Cd(Methylamine)2+2 - log_k 4.81 - delta_h -29.288 kJ - -gamma 0 0 - # Id: 1609582 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 3Methylamine = Cd(Methylamine)3+2 - log_k 5.94 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609583 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 4Methylamine = Cd(Methylamine)4+2 - log_k 6.55 - delta_h -58.576 kJ - -gamma 0 0 - # Id: 1609584 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Methylamine + 2H+ = Hg(Methylamine)+2 + 2H2O - log_k 14.76 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619581 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + 2Methylamine + 2H+ = Hg(Methylamine)2+2 + 2H2O - log_k 23.96 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619582 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + 3Methylamine + 2H+ = Hg(Methylamine)3+2 + 2H2O - log_k 24.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619583 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + 4Methylamine + 2H+ = Hg(Methylamine)4+2 + 2H2O - log_k 24.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619584 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Methylamine = Cu(Methylamine)+2 - log_k 4.11 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319581 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Methylamine = Cu(Methylamine)2+2 - log_k 7.51 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319582 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 3Methylamine = Cu(Methylamine)3+2 - log_k 10.21 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319583 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 4Methylamine = Cu(Methylamine)4+2 - log_k 12.08 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319584 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + Methylamine = Ag(Methylamine)+ - log_k 3.07 - delta_h -12.552 kJ - -gamma 0 0 - # Id: 209581 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Methylamine = Ag(Methylamine)2+ - log_k 6.89 - delta_h -48.9528 kJ - -gamma 0 0 - # Id: 209582 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Methylamine = Ni(Methylamine)+2 - log_k 2.23 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409581 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -H+ + Dimethylamine = H(Dimethylamine)+ - log_k 10.774 - delta_h -50.208 kJ - -gamma 0 0 - # Id: 3309591 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Dimethylamine = Ag(Dimethylamine)2+ - log_k 5.37 - delta_h -40.5848 kJ - -gamma 0 0 - # Id: 209591 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Dimethylamine = Ni(Dimethylamine)+2 - log_k 1.47 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409591 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -H+ + Hexylamine = H(Hexylamine)+ - log_k 10.63 - delta_h -58.576 kJ - -gamma 0 0 - # Id: 3309611 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + Hexylamine = Ag(Hexylamine)+ - log_k 3.54 - delta_h -25.104 kJ - -gamma 0 0 - # Id: 209611 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Hexylamine = Ag(Hexylamine)2+ - log_k 7.55 - delta_h -53.1368 kJ - -gamma 0 0 - # Id: 209612 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -H+ + Ethylenediamine = H(Ethylenediamine)+ - log_k 9.928 - delta_h -49.7896 kJ - -gamma 0 0 - # Id: 3309631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2H+ + Ethylenediamine = H2(Ethylenediamine)+2 - log_k 16.776 - delta_h -95.3952 kJ - -gamma 0 0 - # Id: 3309632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Pb+2 + Ethylenediamine = Pb(Ethylenediamine)+2 - log_k 5.04 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Pb+2 + 2Ethylenediamine = Pb(Ethylenediamine)2+2 - log_k 8.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Ethylenediamine = Zn(Ethylenediamine)+2 - log_k 5.66 - delta_h -29.288 kJ - -gamma 0 0 - # Id: 9509631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 2Ethylenediamine = Zn(Ethylenediamine)2+2 - log_k 10.6 - delta_h -48.116 kJ - -gamma 0 0 - # Id: 9509632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 3Ethylenediamine = Zn(Ethylenediamine)3+2 - log_k 13.9 - delta_h -71.5464 kJ - -gamma 0 0 - # Id: 9509633 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + Ethylenediamine = Cd(Ethylenediamine)+2 - log_k 5.41 - delta_h -28.4512 kJ - -gamma 0 0 - # Id: 1609631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 2Ethylenediamine = Cd(Ethylenediamine)2+2 - log_k 9.9 - delta_h -55.6472 kJ - -gamma 0 0 - # Id: 1609632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 3Ethylenediamine = Cd(Ethylenediamine)3+2 - log_k 11.6 - delta_h -82.4248 kJ - -gamma 0 0 - # Id: 1609633 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Ethylenediamine + 2H+ = Hg(Ethylenediamine)+2 + 2H2O - log_k 20.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + 2Ethylenediamine + 2H+ = Hg(Ethylenediamine)2+2 + 2H2O - log_k 29.3 - delta_h -173.218 kJ - -gamma 0 0 - # Id: 3619632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + 2Ethylenediamine + 3H+ = HgH(Ethylenediamine)2+3 + 2H2O - log_k 34.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619633 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + 2Ethylenediamine = Cu(Ethylenediamine)2+ - log_k 11.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Ethylenediamine = Cu(Ethylenediamine)+2 - log_k 10.5 - delta_h -52.7184 kJ - -gamma 0 0 - # Id: 2319631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Ethylenediamine = Cu(Ethylenediamine)2+2 - log_k 19.6 - delta_h -105.437 kJ - -gamma 0 0 - # Id: 2319632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + Ethylenediamine = Ag(Ethylenediamine)+ - log_k 4.6 - delta_h -48.9528 kJ - -gamma 0 0 - # Id: 209631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Ethylenediamine = Ag(Ethylenediamine)2+ - log_k 7.5 - delta_h -52.3 kJ - -gamma 0 0 - # Id: 209632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + Ethylenediamine + H+ = AgH(Ethylenediamine)+2 - log_k 11.99 - delta_h -75.312 kJ - -gamma 0 0 - # Id: 209633 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2Ag+ + Ethylenediamine = Ag2(Ethylenediamine)+2 - log_k 6.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 209634 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2Ag+ + 2Ethylenediamine = Ag2(Ethylenediamine)2+2 - log_k 12.7 - delta_h -97.0688 kJ - -gamma 0 0 - # Id: 209635 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Ethylenediamine + 2H+ = Ag(HEthylenediamine)2+3 - log_k 24 - delta_h -150.206 kJ - -gamma 0 0 - # Id: 209636 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Ethylenediamine + H+ = AgH(Ethylenediamine)2+2 - log_k 8.4 - delta_h -47.6976 kJ - -gamma 0 0 - # Id: 209637 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Ethylenediamine = Ni(Ethylenediamine)+2 - log_k 7.32 - delta_h -37.656 kJ - -gamma 0 0 - # Id: 5409631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 2Ethylenediamine = Ni(Ethylenediamine)2+2 - log_k 13.5 - delta_h -76.5672 kJ - -gamma 0 0 - # Id: 5409632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 3Ethylenediamine = Ni(Ethylenediamine)3+2 - log_k 17.6 - delta_h -117.152 kJ - -gamma 0 0 - # Id: 5409633 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Co+2 + Ethylenediamine = Co(Ethylenediamine)+2 - log_k 5.5 - delta_h -28 kJ - -gamma 0 0 - # Id: 2009631 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Co+2 + 2Ethylenediamine = Co(Ethylenediamine)2+2 - log_k 10.1 - delta_h -58.5 kJ - -gamma 0 0 - # Id: 2009632 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Co+2 + 3Ethylenediamine = Co(Ethylenediamine)3+2 - log_k 13.2 - delta_h -92.8 kJ - -gamma 0 0 - # Id: 2009633 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Co+3 + 2Ethylenediamine = Co(Ethylenediamine)2+3 - log_k 34.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 2019631 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 25.0 -Co+3 + 3Ethylenediamine = Co(Ethylenediamine)3+3 - log_k 48.69 - delta_h 0 kJ - -gamma 0 0 - # Id: 2019632 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.50 30.0 -Fe+2 + Ethylenediamine = Fe(Ethylenediamine)+2 - log_k 4.26 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+2 + 2Ethylenediamine = Fe(Ethylenediamine)2+2 - log_k 7.73 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+2 + 3Ethylenediamine = Fe(Ethylenediamine)3+2 - log_k 10.17 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809633 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mn+2 + Ethylenediamine = Mn(Ethylenediamine)+2 - log_k 2.74 - delta_h -11.7152 kJ - -gamma 0 0 - # Id: 4709631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mn+2 + 2Ethylenediamine = Mn(Ethylenediamine)2+2 - log_k 4.8 - delta_h -25.104 kJ - -gamma 0 0 - # Id: 4709632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cr(OH)2+ + 2Ethylenediamine + 2H+ = Cr(Ethylenediamine)2+3 + 2H2O - log_k 22.57 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cr(OH)2+ + 3Ethylenediamine + 2H+ = Cr(Ethylenediamine)3+3 + 2H2O - log_k 29 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mg+2 + Ethylenediamine = Mg(Ethylenediamine)+2 - log_k 0.37 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + Ethylenediamine = Ca(Ethylenediamine)+2 - log_k 0.11 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -H+ + Propylamine = H(Propylamine)+ - log_k 10.566 - delta_h -57.53 kJ - -gamma 0 0 - # Id: 3309641 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Propylamine = Zn(Propylamine)+2 - log_k 2.42 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509641 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 2Propylamine = Zn(Propylamine)2+2 - log_k 4.85 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509642 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 3Propylamine = Zn(Propylamine)3+2 - log_k 7.38 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509643 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 4Propylamine = Zn(Propylamine)4+2 - log_k 9.49 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509644 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + Propylamine = Cd(Propylamine)+2 - log_k 2.62 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609641 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 2Propylamine = Cd(Propylamine)2+2 - log_k 4.64 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609642 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 3Propylamine = Cd(Propylamine)3+2 - log_k 6.03 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609643 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ag+ + Propylamine = Ag(Propylamine)+ - log_k 3.45 - delta_h -12.552 kJ - -gamma 0 0 - # Id: 209641 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Propylamine = Ag(Propylamine)2+ - log_k 7.44 - delta_h -53.1368 kJ - -gamma 0 0 - # Id: 209642 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Propylamine = Ni(Propylamine)+2 - log_k 2.81 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409641 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 2Propylamine = Ni(Propylamine)2+2 - log_k 5.02 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409642 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 3Propylamine = Ni(Propylamine)3+2 - log_k 6.79 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409643 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 4Propylamine = Ni(Propylamine)4+2 - log_k 8.31 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409644 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -H+ + Isopropylamine = H(Isopropylamine)+ - log_k 10.67 - delta_h -58.3668 kJ - -gamma 0 0 - # Id: 3309651 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Isopropylamine = Zn(Isopropylamine)+2 - log_k 2.37 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509651 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 2Isopropylamine = Zn(Isopropylamine)2+2 - log_k 4.67 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509652 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 3Isopropylamine = Zn(Isopropylamine)3+2 - log_k 7.14 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509653 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 4Isopropylamine = Zn(Isopropylamine)4+2 - log_k 9.44 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509654 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + Isopropylamine = Cd(Isopropylamine)+2 - log_k 2.55 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609651 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 2Isopropylamine = Cd(Isopropylamine)2+2 - log_k 4.57 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609652 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 3Isopropylamine = Cd(Isopropylamine)3+2 - log_k 6.07 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609653 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 4Isopropylamine = Cd(Isopropylamine)4+2 - log_k 6.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609654 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Hg(OH)2 + Isopropylamine + 2H+ = Hg(Isopropylamine)+2 + 2H2O - log_k 14.85 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619651 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + 2Isopropylamine + 2H+ = Hg(Isopropylamine)2+2 + 2H2O - log_k 24.37 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619652 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + Isopropylamine = Ag(Isopropylamine)+ - log_k 3.67 - delta_h -23.8488 kJ - -gamma 0 0 - # Id: 209651 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Isopropylamine = Ag(Isopropylamine)2+ - log_k 7.77 - delta_h -59.8312 kJ - -gamma 0 0 - # Id: 209652 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Isopropylamine = Ni(Isopropylamine)+2 - log_k 2.71 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409651 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 2Isopropylamine = Ni(Isopropylamine)2+2 - log_k 4.86 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409652 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 3Isopropylamine = Ni(Isopropylamine)3+2 - log_k 6.57 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409653 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 4Isopropylamine = Ni(Isopropylamine)4+2 - log_k 7.83 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409654 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 5Isopropylamine = Ni(Isopropylamine)5+2 - log_k 8.43 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409655 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -H+ + Trimethylamine = H(Trimethylamine)+ - log_k 9.8 - delta_h -36.8192 kJ - -gamma 0 0 - # Id: 3309661 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + Trimethylamine = Ag(Trimethylamine)+ - log_k 1.701 - delta_h 0 kJ - -gamma 0 0 - # Id: 209661 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -H+ + Citrate-3 = H(Citrate)-2 - log_k 6.396 - delta_h 3.3472 kJ - -gamma 0 0 - # Id: 3309671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2H+ + Citrate-3 = H2(Citrate)- - log_k 11.157 - delta_h 1.297 kJ - -gamma 0 0 - # Id: 3309672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -3H+ + Citrate-3 = H3(Citrate) - log_k 14.285 - delta_h -2.7614 kJ - -gamma 0 0 - # Id: 3309673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Pb+2 + Citrate-3 = Pb(Citrate)- - log_k 7.27 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009671 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Pb+2 + 2Citrate-3 = Pb(Citrate)2-4 - log_k 6.53 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Al+3 + Citrate-3 = Al(Citrate) - log_k 9.97 - delta_h 0 kJ - -gamma 0 0 - # Id: 309671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Al+3 + 2Citrate-3 = Al(Citrate)2-3 - log_k 14.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 309672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Al+3 + Citrate-3 + H+ = AlH(Citrate)+ - log_k 12.85 - delta_h 0 kJ - -gamma 0 0 - # Id: 309673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Tl+ + Citrate-3 = Tl(Citrate)-2 - log_k 1.48 - delta_h 0 kJ - -gamma 0 0 - # Id: 8709671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Citrate-3 = Zn(Citrate)- - log_k 6.21 - delta_h 8.368 kJ - -gamma 0 0 - # Id: 9509671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 2Citrate-3 = Zn(Citrate)2-4 - log_k 7.4 - delta_h 25.104 kJ - -gamma 0 0 - # Id: 9509672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Citrate-3 + H+ = ZnH(Citrate) - log_k 10.2 - delta_h 3.3472 kJ - -gamma 0 0 - # Id: 9509673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Citrate-3 + 2H+ = ZnH2(Citrate)+ - log_k 12.84 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509674 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + Citrate-3 = Cd(Citrate)- - log_k 4.98 - delta_h 8.368 kJ - -gamma 0 0 - # Id: 1609671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + Citrate-3 + H+ = CdH(Citrate) - log_k 9.44 - delta_h 3.3472 kJ - -gamma 0 0 - # Id: 1609672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + Citrate-3 + 2H+ = CdH2(Citrate)+ - log_k 12.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 2Citrate-3 = Cd(Citrate)2-4 - log_k 5.9 - delta_h 20.92 kJ - -gamma 0 0 - # Id: 1609674 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Citrate-3 + 2H+ = Hg(Citrate)- + 2H2O - log_k 18.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Citrate-3 = Cu(Citrate)- - log_k 7.57 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319671 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cu+2 + 2Citrate-3 = Cu(Citrate)2-4 - log_k 8.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319672 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cu+2 + Citrate-3 + H+ = CuH(Citrate) - log_k 10.87 - delta_h 11.7152 kJ - -gamma 0 0 - # Id: 2319673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Citrate-3 + 2H+ = CuH2(Citrate)+ - log_k 13.23 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319674 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -2Cu+2 + 2Citrate-3 = Cu2(Citrate)2-2 - log_k 16.9 - delta_h 41.84 kJ - -gamma 0 0 - # Id: 2319675 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Citrate-3 = Ni(Citrate)- - log_k 6.59 - delta_h 16.736 kJ - -gamma 0 0 - # Id: 5409671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Citrate-3 + H+ = NiH(Citrate) - log_k 10.5 - delta_h 15.8992 kJ - -gamma 0 0 - # Id: 5409672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Citrate-3 + 2H+ = NiH2(Citrate)+ - log_k 13.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 2Citrate-3 = Ni(Citrate)2-4 - log_k 8.77 - delta_h 12.552 kJ - -gamma 0 0 - # Id: 5409674 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 2Citrate-3 + H+ = NiH(Citrate)2-3 - log_k 14.9 - delta_h 32.6352 kJ - -gamma 0 0 - # Id: 5409675 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Co+2 + Citrate-3 = Co(Citrate)- - log_k 6.1867 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009671 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Co+2 + H+ + Citrate-3 = CoHCitrate - log_k 10.4438 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009672 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Co+2 + 2H+ + Citrate-3 = CoH2Citrate+ - log_k 12.7859 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009673 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 20.0 -Fe+2 + Citrate-3 = Fe(Citrate)- - log_k 6.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+2 + Citrate-3 + H+ = FeH(Citrate) - log_k 10.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+3 + Citrate-3 = Fe(Citrate) - log_k 13.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+3 + Citrate-3 + H+ = FeH(Citrate)+ - log_k 14.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mn+2 + Citrate-3 = Mn(Citrate)- - log_k 4.28 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709671 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Mn+2 + Citrate-3 + H+ = MnH(Citrate) - log_k 9.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Be+2 + Citrate-3 = Be(Citrate)- - log_k 5.534 - delta_h 0 kJ - -gamma 0 0 - # Id: 1109671 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 25.0 -Be+2 + H+ + Citrate-3 = BeH(Citrate) - log_k 9.442 - delta_h 0 kJ - -gamma 0 0 - # Id: 1109672 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 25.0 -Ca+2 + Citrate-3 = Ca(Citrate)- - log_k 4.87 - delta_h -8.368 kJ - -gamma 0 0 - # Id: 1509671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + Citrate-3 + H+ = CaH(Citrate) - log_k 9.26 - delta_h -0.8368 kJ - -gamma 0 0 - # Id: 1509672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + Citrate-3 + 2H+ = CaH2(Citrate)+ - log_k 12.257 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509673 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Mg+2 + Citrate-3 = Mg(Citrate)- - log_k 4.89 - delta_h 8.368 kJ - -gamma 0 0 - # Id: 4609671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mg+2 + Citrate-3 + H+ = MgH(Citrate) - log_k 8.91 - delta_h 3.3472 kJ - -gamma 0 0 - # Id: 4609672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mg+2 + Citrate-3 + 2H+ = MgH2(Citrate)+ - log_k 12.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609673 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Sr+2 + Citrate-3 = Sr(Citrate)- - log_k 4.3367 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009671 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Sr+2 + H+ + Citrate-3 = SrH(Citrate) - log_k 8.9738 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009672 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Sr+2 + 2H+ + Citrate-3 = SrH2(Citrate)+ - log_k 12.4859 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009673 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Ba+2 + Citrate-3 = Ba(Citrate)- - log_k 4.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ba+2 + Citrate-3 + H+ = BaH(Citrate) - log_k 8.74 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ba+2 + Citrate-3 + 2H+ = BaH2(Citrate)+ - log_k 12.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Na+ + Citrate-3 = Na(Citrate)-2 - log_k 1.03 - delta_h -2.8033 kJ - -gamma 0 0 - # Id: 5009671 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -2Na+ + Citrate-3 = Na2(Citrate)- - log_k 1.5 - delta_h -5.1045 kJ - -gamma 0 0 - # Id: 5009672 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Na+ + Citrate-3 + H+ = NaH(Citrate)- - log_k 6.45 - delta_h -3.5982 kJ - -gamma 0 0 - # Id: 5009673 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -K+ + Citrate-3 = K(Citrate)-2 - log_k 1.1 - delta_h 5.4392 kJ - -gamma 0 0 - # Id: 4109671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -H+ + Nta-3 = H(Nta)-2 - log_k 10.278 - delta_h -18.828 kJ - -gamma 0 0 - # Id: 3309681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2H+ + Nta-3 = H2(Nta)- - log_k 13.22 - delta_h -17.9912 kJ - -gamma 0 0 - # Id: 3309682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -3H+ + Nta-3 = H3(Nta) - log_k 15.22 - delta_h -16.3176 kJ - -gamma 0 0 - # Id: 3309683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -4H+ + Nta-3 = H4(Nta)+ - log_k 16.22 - delta_h -16.3176 kJ - -gamma 0 0 - # Id: 3309684 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Pb+2 + Nta-3 = Pb(Nta)- - log_k 12.7 - delta_h -15.8992 kJ - -gamma 0 0 - # Id: 6009681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Pb+2 + Nta-3 + H+ = PbH(Nta) - log_k 15.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Al+3 + Nta-3 = Al(Nta) - log_k 13.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 309681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Al+3 + Nta-3 + H+ = AlH(Nta)+ - log_k 15.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 309682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Al+3 + Nta-3 + H2O = AlOH(Nta)- + H+ - log_k 8 - delta_h 0 kJ - -gamma 0 0 - # Id: 309683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Tl+ + Nta-3 = Tl(Nta)-2 - log_k 5.39 - delta_h 0 kJ - -gamma 0 0 - # Id: 8709681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Nta-3 = Zn(Nta)- - log_k 11.95 - delta_h -3.7656 kJ - -gamma 0 0 - # Id: 9509681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 2Nta-3 = Zn(Nta)2-4 - log_k 14.88 - delta_h -15.0624 kJ - -gamma 0 0 - # Id: 9509682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Nta-3 + H2O = ZnOH(Nta)-2 + H+ - log_k 1.46 - delta_h 46.4424 kJ - -gamma 0 0 - # Id: 9509683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + Nta-3 = Cd(Nta)- - log_k 11.07 - delta_h -16.736 kJ - -gamma 0 0 - # Id: 1609681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 2Nta-3 = Cd(Nta)2-4 - log_k 15.03 - delta_h -38.0744 kJ - -gamma 0 0 - # Id: 1609682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + Nta-3 + H2O = CdOH(Nta)-2 + H+ - log_k -0.61 - delta_h 29.288 kJ - -gamma 0 0 - # Id: 1609683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Nta-3 + 2H+ = Hg(Nta)- + 2H2O - log_k 21.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Nta-3 = Cu(Nta)- - log_k 14.4 - delta_h -7.9496 kJ - -gamma 0 0 - # Id: 2319681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Nta-3 = Cu(Nta)2-4 - log_k 18.1 - delta_h -37.2376 kJ - -gamma 0 0 - # Id: 2319682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Nta-3 + H+ = CuH(Nta) - log_k 16.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Nta-3 + H2O = CuOH(Nta)-2 + H+ - log_k 4.8 - delta_h 25.5224 kJ - -gamma 0 0 - # Id: 2319684 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + Nta-3 = Ag(Nta)-2 - log_k 6 - delta_h -26.3592 kJ - -gamma 0 0 - # Id: 209681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Nta-3 = Ni(Nta)- - log_k 12.79 - delta_h -10.0416 kJ - -gamma 0 0 - # Id: 5409681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 2Nta-3 = Ni(Nta)2-4 - log_k 16.96 - delta_h -32.6352 kJ - -gamma 0 0 - # Id: 5409682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Nta-3 + H2O = NiOH(Nta)-2 + H+ - log_k 1.5 - delta_h 15.0624 kJ - -gamma 0 0 - # Id: 5409683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Co+2 + Nta-3 = Co(Nta)- - log_k 11.6667 - delta_h -0.4 kJ - -gamma 0 0 - # Id: 2009681 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Co+2 + 2Nta-3 = Co(Nta)2-4 - log_k 14.9734 - delta_h -20 kJ - -gamma 0 0 - # Id: 2009682 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Co+2 + Nta-3 + H2O = CoOH(Nta)-2 + H+ - log_k 0.4378 - delta_h 45.6 kJ - -gamma 0 0 - # Id: 2009683 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Fe+2 + Nta-3 = Fe(Nta)- - log_k 10.19 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+2 + 2Nta-3 = Fe(Nta)2-4 - log_k 12.62 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+2 + Nta-3 + H+ = FeH(Nta) - log_k 12.29 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+2 + Nta-3 + H2O = FeOH(Nta)-2 + H+ - log_k -1.06 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809684 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+3 + Nta-3 = Fe(Nta) - log_k 17.8 - delta_h 13.3888 kJ - -gamma 0 0 - # Id: 2819681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+3 + 2Nta-3 = Fe(Nta)2-3 - log_k 25.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+3 + Nta-3 + H2O = FeOH(Nta)- + H+ - log_k 13.23 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mn+2 + Nta-3 = Mn(Nta)- - log_k 8.573 - delta_h 5.8576 kJ - -gamma 0 0 - # Id: 4709681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mn+2 + 2Nta-3 = Mn(Nta)2-4 - log_k 11.58 - delta_h -17.1544 kJ - -gamma 0 0 - # Id: 4709682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cr(OH)2+ + Nta-3 + 2H+ = Cr(Nta) + 2H2O - log_k 21.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119681 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cr(OH)2+ + 2Nta-3 + 2H+ = Cr(Nta)2-3 + 2H2O - log_k 29.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119682 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -MoO4-2 + 2H+ + Nta-3 = MoO3(Nta)-3 + H2O - log_k 19.5434 - delta_h -69 kJ - -gamma 0 0 - # Id: 4809681 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -MoO4-2 + 3H+ + Nta-3 = MoO3H(Nta)-2 + H2O - log_k 23.3954 - delta_h -71 kJ - -gamma 0 0 - # Id: 4809682 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 1.00 25.0 -MoO4-2 + 4H+ + Nta-3 = MoO3H2(Nta)- + H2O - log_k 25.3534 - delta_h -71 kJ - -gamma 0 0 - # Id: 4809683 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 1.00 25.0 -Be+2 + Nta-3 = Be(Nta)- - log_k 9.0767 - delta_h 25 kJ - -gamma 0 0 - # Id: 1109681 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Mg+2 + Nta-3 = Mg(Nta)- - log_k 6.5 - delta_h 17.9912 kJ - -gamma 0 0 - # Id: 4609681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + Nta-3 = Ca(Nta)- - log_k 7.608 - delta_h -5.6902 kJ - -gamma 0 0 - # Id: 1509681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + 2Nta-3 = Ca(Nta)2-4 - log_k 8.81 - delta_h -32.6352 kJ - -gamma 0 0 - # Id: 1509682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Sr+2 + Nta-3 = Sr(Nta)- - log_k 6.2767 - delta_h -2.2 kJ - -gamma 0 0 - # Id: 8009681 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Ba+2 + Nta-3 = Ba(Nta)- - log_k 5.875 - delta_h -6.025 kJ - -gamma 0 0 - # Id: 1009681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -H+ + Edta-4 = H(Edta)-3 - log_k 10.948 - delta_h -23.4304 kJ - -gamma 0 0 - # Id: 3309691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2H+ + Edta-4 = H2(Edta)-2 - log_k 17.221 - delta_h -41.0032 kJ - -gamma 0 0 - # Id: 3309692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -3H+ + Edta-4 = H3(Edta)- - log_k 20.34 - delta_h -35.564 kJ - -gamma 0 0 - # Id: 3309693 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -4H+ + Edta-4 = H4(Edta) - log_k 22.5 - delta_h -34.3088 kJ - -gamma 0 0 - # Id: 3309694 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -5H+ + Edta-4 = H5(Edta)+ - log_k 24 - delta_h -32.2168 kJ - -gamma 0 0 - # Id: 3309695 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Sn(OH)2 + 2H+ + Edta-4 = Sn(Edta)-2 + 2H2O - log_k 27.026 - delta_h 0 kJ - -gamma 0 0 - # Id: 7909691 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 20.0 -Sn(OH)2 + 3H+ + Edta-4 = SnH(Edta)- + 2H2O - log_k 29.934 - delta_h 0 kJ - -gamma 0 0 - # Id: 7909692 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 20.0 -Sn(OH)2 + 4H+ + Edta-4 = SnH2(Edta) + 2H2O - log_k 31.638 - delta_h 0 kJ - -gamma 0 0 - # Id: 7909693 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 20.0 -Pb+2 + Edta-4 = Pb(Edta)-2 - log_k 19.8 - delta_h -54.8104 kJ - -gamma 0 0 - # Id: 6009691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Pb+2 + Edta-4 + H+ = PbH(Edta)- - log_k 23 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Pb+2 + Edta-4 + 2H+ = PbH2(Edta) - log_k 24.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009693 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Al+3 + Edta-4 = Al(Edta)- - log_k 19.1 - delta_h 52.7184 kJ - -gamma 0 0 - # Id: 309690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Al+3 + Edta-4 + H+ = AlH(Edta) - log_k 21.8 - delta_h 36.4008 kJ - -gamma 0 0 - # Id: 309691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Al+3 + Edta-4 + H2O = AlOH(Edta)-2 + H+ - log_k 12.8 - delta_h 73.6384 kJ - -gamma 0 0 - # Id: 309692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Tl+ + Edta-4 = Tl(Edta)-3 - log_k 7.27 - delta_h -43.5136 kJ - -gamma 0 0 - # Id: 8709691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Tl+ + Edta-4 + H+ = TlH(Edta)-2 - log_k 13.68 - delta_h 0 kJ - -gamma 0 0 - # Id: 8709692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Edta-4 = Zn(Edta)-2 - log_k 18 - delta_h -19.2464 kJ - -gamma 0 0 - # Id: 9509691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Edta-4 + H+ = ZnH(Edta)- - log_k 21.4 - delta_h -28.4512 kJ - -gamma 0 0 - # Id: 9509692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Edta-4 + H2O = ZnOH(Edta)-3 + H+ - log_k 5.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509693 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + Edta-4 = Cd(Edta)-2 - log_k 18.2 - delta_h -38.0744 kJ - -gamma 0 0 - # Id: 1609691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + Edta-4 + H+ = CdH(Edta)- - log_k 21.5 - delta_h -39.748 kJ - -gamma 0 0 - # Id: 1609692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Edta-4 + 2H+ = Hg(Edta)-2 + 2H2O - log_k 29.3 - delta_h -125.102 kJ - -gamma 0 0 - # Id: 3619691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Edta-4 + 3H+ = HgH(Edta)- + 2H2O - log_k 32.9 - delta_h -128.449 kJ - -gamma 0 0 - # Id: 3619692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Edta-4 = Cu(Edta)-2 - log_k 20.5 - delta_h -34.7272 kJ - -gamma 0 0 - # Id: 2319691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Edta-4 + H+ = CuH(Edta)- - log_k 24 - delta_h -43.0952 kJ - -gamma 0 0 - # Id: 2319692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Edta-4 + 2H+ = CuH2(Edta) - log_k 26.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319693 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Edta-4 + H2O = CuOH(Edta)-3 + H+ - log_k 8.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319694 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + Edta-4 = Ag(Edta)-3 - log_k 8.08 - delta_h -31.38 kJ - -gamma 0 0 - # Id: 209691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + Edta-4 + H+ = AgH(Edta)-2 - log_k 15.21 - delta_h 0 kJ - -gamma 0 0 - # Id: 209693 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + Edta-4 = Ni(Edta)-2 - log_k 20.1 - delta_h -30.9616 kJ - -gamma 0 0 - # Id: 5409691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Edta-4 + H+ = NiH(Edta)- - log_k 23.6 - delta_h -38.4928 kJ - -gamma 0 0 - # Id: 5409692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Edta-4 + H2O = NiOH(Edta)-3 + H+ - log_k 7.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409693 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Co+2 + Edta-4 = Co(Edta)-2 - log_k 18.1657 - delta_h -15 kJ - -gamma 0 0 - # Id: 2009691 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Co+2 + Edta-4 + H+ = CoH(Edta)- - log_k 21.5946 - delta_h -22.9 kJ - -gamma 0 0 - # Id: 2009692 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Co+2 + Edta-4 + 2H+ = CoH2(Edta) - log_k 23.4986 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009693 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 25.0 -Co+3 + Edta-4 = Co(Edta)- - log_k 43.9735 - delta_h 0 kJ - -gamma 0 0 - # Id: 2019691 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Co+3 + Edta-4 + H+ = CoH(Edta) - log_k 47.168 - delta_h 0 kJ - -gamma 0 0 - # Id: 2019692 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 20.0 -Fe+2 + Edta-4 = Fe(Edta)-2 - log_k 16 - delta_h -16.736 kJ - -gamma 0 0 - # Id: 2809690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+2 + Edta-4 + H+ = FeH(Edta)- - log_k 19.06 - delta_h -27.6144 kJ - -gamma 0 0 - # Id: 2809691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+2 + Edta-4 + H2O = FeOH(Edta)-3 + H+ - log_k 6.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809692 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Fe+2 + Edta-4 + 2H2O = Fe(OH)2(Edta)-4 + 2H+ - log_k -4 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809693 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Fe+3 + Edta-4 = Fe(Edta)- - log_k 27.7 - delta_h -11.2968 kJ - -gamma 0 0 - # Id: 2819690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+3 + Edta-4 + H+ = FeH(Edta) - log_k 29.2 - delta_h -11.7152 kJ - -gamma 0 0 - # Id: 2819691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+3 + Edta-4 + H2O = FeOH(Edta)-2 + H+ - log_k 19.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+3 + Edta-4 + 2H2O = Fe(OH)2(Edta)-3 + 2H+ - log_k 9.85 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819693 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Mn+2 + Edta-4 = Mn(Edta)-2 - log_k 15.6 - delta_h -19.2464 kJ - -gamma 0 0 - # Id: 4709691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mn+2 + Edta-4 + H+ = MnH(Edta)- - log_k 19.1 - delta_h -24.2672 kJ - -gamma 0 0 - # Id: 4709692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cr+2 + Edta-4 = Cr(Edta)-2 - log_k 15.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2109691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cr+2 + Edta-4 + H+ = CrH(Edta)- - log_k 19.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 2109692 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cr(OH)2+ + Edta-4 + 2H+ = Cr(Edta)- + 2H2O - log_k 35.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cr(OH)2+ + Edta-4 + 3H+ = CrH(Edta) + 2H2O - log_k 37.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cr(OH)2+ + Edta-4 + H+ = CrOH(Edta)-2 + H2O - log_k 27.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119693 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Be+2 + Edta-4 = Be(Edta)-2 - log_k 11.4157 - delta_h 41 kJ - -gamma 0 0 - # Id: 1109691 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Mg+2 + Edta-4 = Mg(Edta)-2 - log_k 10.57 - delta_h 13.8072 kJ - -gamma 0 0 - # Id: 4609690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mg+2 + Edta-4 + H+ = MgH(Edta)- - log_k 14.97 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + Edta-4 = Ca(Edta)-2 - log_k 12.42 - delta_h -25.5224 kJ - -gamma 0 0 - # Id: 1509690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + Edta-4 + H+ = CaH(Edta)- - log_k 15.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Sr+2 + Edta-4 = Sr(Edta)-2 - log_k 10.4357 - delta_h -17 kJ - -gamma 0 0 - # Id: 8009691 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Sr+2 + Edta-4 + H+ = SrH(Edta)- - log_k 14.7946 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009692 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 20.0 -Ba+2 + Edta-4 = Ba(Edta)-2 - log_k 7.72 - delta_h -20.5016 kJ - -gamma 0 0 - # Id: 1009691 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Na+ + Edta-4 = Na(Edta)-3 - log_k 2.7 - delta_h -5.8576 kJ - -gamma 0 0 - # Id: 5009690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -K+ + Edta-4 = K(Edta)-3 - log_k 1.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 4109690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -H+ + Propionate- = H(Propionate) - log_k 4.874 - delta_h 0.66 kJ - -gamma 0 0 - # Id: 3309711 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Pb+2 + Propionate- = Pb(Propionate)+ - log_k 2.64 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009711 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.00 35.0 -Pb+2 + 2Propionate- = Pb(Propionate)2 - log_k 3.1765 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009712 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 2.00 25.0 -Zn+2 + Propionate- = Zn(Propionate)+ - log_k 1.4389 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509711 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Zn+2 + 2Propionate- = Zn(Propionate)2 - log_k 1.842 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509712 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 25.0 -Cd+2 + Propionate- = Cd(Propionate)+ - log_k 1.598 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609711 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 25.0 -Cd+2 + 2Propionate- = Cd(Propionate)2 - log_k 2.472 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609712 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 25.0 -Hg(OH)2 + 2H+ + Propionate- = Hg(Propionate)+ + 2H2O - log_k 10.594 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619711 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 -Cu+2 + Propionate- = Cu(Propionate)+ - log_k 2.22 - delta_h 4.1 kJ - -gamma 0 0 - # Id: 2319711 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Cu+2 + 2Propionate- = Cu(Propionate)2 - log_k 3.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319712 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 -Ni+2 + Propionate- = Ni(Propionate)+ - log_k 0.908 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409711 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 1.00 25.0 -Co+2 + Propionate- = Co(Propionate)+ - log_k 0.671 - delta_h 4.6 kJ - -gamma 0 0 - # Id: 2009711 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 2.00 25.0 -Co+2 + 2Propionate- = Co(Propionate)2 - log_k 0.5565 - delta_h 16 kJ - -gamma 0 0 - # Id: 2009712 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 2.00 25.0 -Fe+3 + Propionate- = Fe(Propionate)+2 - log_k 4.012 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819711 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 20.0 -Cr(OH)2+ + 2H+ + Propionate- = Cr(Propionate)+2 + 2H2O - log_k 15.0773 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119711 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.50 25.0 -Cr(OH)2+ + 2H+ + 2Propionate- = Cr(Propionate)2+ + 2H2O - log_k 17.9563 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119712 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.50 25.0 -Cr(OH)2+ + 2H+ + 3Propionate- = Cr(Propionate)3 + 2H2O - log_k 20.8858 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119713 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.50 25.0 -Mg+2 + Propionate- = Mg(Propionate)+ - log_k 0.9689 - delta_h 4.2677 kJ - -gamma 0 0 - # Id: 4609710 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.10 25.0 -Ca+2 + Propionate- = Ca(Propionate)+ - log_k 0.9289 - delta_h 3.3472 kJ - -gamma 0 0 - # Id: 1509710 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.10 25.0 -Sr+2 + Propionate- = Sr(Propionate)+ - log_k 0.8589 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009711 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Ba+2 + Propionate- = Ba(Propionate)+ - log_k 0.7689 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009711 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.10 25.0 -Ba+2 + 2Propionate- = Ba(Propionate)2 - log_k 0.9834 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009712 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.10 25.0 -H+ + Butyrate- = H(Butyrate) - log_k 4.819 - delta_h 2.8 kJ - -gamma 0 0 - # Id: 3309721 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Pb+2 + Butyrate- = Pb(Butyrate)+ - log_k 2.101 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009721 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 2.00 25.0 -Zn+2 + Butyrate- = Zn(Butyrate)+ - log_k 1.4289 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509721 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Hg(OH)2 + 2H+ + Butyrate- = Hg(Butyrate)+ + 2H2O - log_k 10.3529 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619721 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Cu+2 + Butyrate- = Cu(Butyrate)+ - log_k 2.14 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319721 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 -Ni+2 + Butyrate- = Ni(Butyrate)+ - log_k 0.691 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409721 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 2.00 25.0 -Co+2 + Butyrate- = Co(Butyrate)+ - log_k 0.591 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009721 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 2.00 25.0 -Co+2 + 2Butyrate- = Co(Butyrate)2 - log_k 0.7765 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009722 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 2.00 25.0 -Mg+2 + Butyrate- = Mg(Butyrate)+ - log_k 0.9589 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609720 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.10 25.0 -Ca+2 + Butyrate- = Ca(Butyrate)+ - log_k 0.9389 - delta_h 3.3472 kJ - -gamma 0 0 - # Id: 1509720 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.10 25.0 -Sr+2 + Butyrate- = Sr(Butyrate)+ - log_k 0.7889 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009721 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Ba+2 + Butyrate- = Ba(Butyrate)+ - log_k 0.7389 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009721 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.10 25.0 -Ba+2 + 2Butyrate- = Ba(Butyrate)2 - log_k 0.88 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009722 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -H+ + Isobutyrate- = H(Isobutyrate) - log_k 4.849 - delta_h 3.2217 kJ - -gamma 0 0 - # Id: 3309731 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Isobutyrate- = Zn(Isobutyrate)+ - log_k 1.44 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509731 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Isobutyrate- = Cu(Isobutyrate)+ - log_k 2.17 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319731 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Isobutyrate- = Cu(Isobutyrate)2 - log_k 3.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319732 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+3 + Isobutyrate- = Fe(Isobutyrate)+2 - log_k 4.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819731 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + Isobutyrate- = Ca(Isobutyrate)+ - log_k 0.51 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509731 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -H+ + Two_picoline = H(Two_picoline)+ - log_k 5.95 - delta_h -25.5224 kJ - -gamma 0 0 - # Id: 3309801 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Two_picoline = Cu(Two_picoline)+2 - log_k 1.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319801 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Two_picoline = Cu(Two_picoline)2+2 - log_k 2.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319802 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + Two_picoline = Cu(Two_picoline)+ - log_k 5.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309801 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + 2Two_picoline = Cu(Two_picoline)2+ - log_k 7.65 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309802 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + 3Two_picoline = Cu(Two_picoline)3+ - log_k 8.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309803 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + Two_picoline = Ag(Two_picoline)+ - log_k 2.32 - delta_h -24.2672 kJ - -gamma 0 0 - # Id: 209801 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Two_picoline = Ag(Two_picoline)2+ - log_k 4.68 - delta_h -42.6768 kJ - -gamma 0 0 - # Id: 209802 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Two_picoline = Ni(Two_picoline)+2 - log_k 0.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409801 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -H+ + Three_picoline = H(Three_picoline)+ - log_k 5.7 - delta_h -23.8488 kJ - -gamma 0 0 - # Id: 3309811 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Three_picoline = Zn(Three_picoline)+2 - log_k 1 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509811 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 2Three_picoline = Zn(Three_picoline)2+2 - log_k 2.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509812 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 3Three_picoline = Zn(Three_picoline)3+2 - log_k 2.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509813 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 4Three_picoline = Zn(Three_picoline)4+2 - log_k 3.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509814 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + Three_picoline = Cd(Three_picoline)+2 - log_k 1.42 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609811 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 2Three_picoline = Cd(Three_picoline)2+2 - log_k 2.27 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609812 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 3Three_picoline = Cd(Three_picoline)3+2 - log_k 3.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609813 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 4Three_picoline = Cd(Three_picoline)4+2 - log_k 4 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609814 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + Three_picoline = Cu(Three_picoline)+ - log_k 5.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309811 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + 2Three_picoline = Cu(Three_picoline)2+ - log_k 7.78 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309812 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + 3Three_picoline = Cu(Three_picoline)3+ - log_k 8.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309813 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + 4Three_picoline = Cu(Three_picoline)4+ - log_k 9 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309814 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Three_picoline = Cu(Three_picoline)+2 - log_k 2.77 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319811 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Three_picoline = Cu(Three_picoline)2+2 - log_k 4.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319812 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 3Three_picoline = Cu(Three_picoline)3+2 - log_k 6.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319813 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 4Three_picoline = Cu(Three_picoline)4+2 - log_k 7.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319814 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + Three_picoline = Ag(Three_picoline)+ - log_k 2.2 - delta_h -21.7568 kJ - -gamma 0 0 - # Id: 209811 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Three_picoline = Ag(Three_picoline)2+ - log_k 4.46 - delta_h -49.7896 kJ - -gamma 0 0 - # Id: 209812 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Three_picoline = Ni(Three_picoline)+2 - log_k 1.87 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409811 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 2Three_picoline = Ni(Three_picoline)2+2 - log_k 3.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409812 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 3Three_picoline = Ni(Three_picoline)3+2 - log_k 4.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409813 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 4Three_picoline = Ni(Three_picoline)4+2 - log_k 4.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409814 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Co+2 + Three_picoline = Co(Three_picoline)+2 - log_k 1.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009811 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 -Co+2 + 2Three_picoline = Co(Three_picoline)2+2 - log_k 2.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009812 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 -Co+2 + 3Three_picoline = Co(Three_picoline)3+2 - log_k 2.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009813 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 -H+ + Four_picoline = H(Four_picoline)+ - log_k 6.03 - delta_h -25.3132 kJ - -gamma 0 0 - # Id: 3309821 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Four_picoline = Zn(Four_picoline)+2 - log_k 1.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509821 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 2Four_picoline = Zn(Four_picoline)2+2 - log_k 2.11 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509822 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 3Four_picoline = Zn(Four_picoline)3+2 - log_k 2.85 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509823 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + Four_picoline = Cd(Four_picoline)+2 - log_k 1.59 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609821 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 2Four_picoline = Cd(Four_picoline)2+2 - log_k 2.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609822 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 3Four_picoline = Cd(Four_picoline)3+2 - log_k 3.18 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609823 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 4Four_picoline = Cd(Four_picoline)4+2 - log_k 4 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609824 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + Four_picoline = Cu(Four_picoline)+ - log_k 5.65 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309821 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + 2Four_picoline = Cu(Four_picoline)2+ - log_k 8.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309822 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + 3Four_picoline = Cu(Four_picoline)3+ - log_k 8.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309823 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + 4Four_picoline = Cu(Four_picoline)4+ - log_k 9.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309824 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Four_picoline = Cu(Four_picoline)+2 - log_k 2.88 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319821 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Four_picoline = Cu(Four_picoline)2+2 - log_k 5.16 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319822 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 3Four_picoline = Cu(Four_picoline)3+2 - log_k 6.77 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319823 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 4Four_picoline = Cu(Four_picoline)4+2 - log_k 8.08 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319824 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 5Four_picoline = Cu(Four_picoline)5+2 - log_k 8.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319825 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + Four_picoline = Ag(Four_picoline)+ - log_k 2.03 - delta_h -25.5224 kJ - -gamma 0 0 - # Id: 209821 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Four_picoline = Ag(Four_picoline)2+ - log_k 4.39 - delta_h -53.5552 kJ - -gamma 0 0 - # Id: 209822 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Four_picoline = Ni(Four_picoline)+2 - log_k 2.11 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409821 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 2Four_picoline = Ni(Four_picoline)2+2 - log_k 3.59 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409822 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 3Four_picoline = Ni(Four_picoline)3+2 - log_k 4.34 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409823 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 4Four_picoline = Ni(Four_picoline)4+2 - log_k 4.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409824 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Co+2 + Four_picoline = Co(Four_picoline)+2 - log_k 1.56 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009821 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 -Co+2 + 2Four_picoline = Co(Four_picoline)2+2 - log_k 2.51 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009822 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 -Co+2 + 3Four_picoline = Co(Four_picoline)3+2 - log_k 2.94 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009823 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 -Co+2 + 4Four_picoline = Co(Four_picoline)4+2 - log_k 3.17 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009824 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 -H+ + Formate- = H(Formate) - log_k 3.745 - delta_h 0.1674 kJ - -gamma 0 0 - # Id: 3309831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Pb+2 + Formate- = Pb(Formate)+ - log_k 2.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009831 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + Formate- = Zn(Formate)+ - log_k 1.44 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + Formate- = Cd(Formate)+ - log_k 1.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609831 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Hg(OH)2 + Formate- + 2H+ = Hg(Formate)+ + 2H2O - log_k 9.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Formate- = Cu(Formate)+ - log_k 2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Formate- = Ni(Formate)+ - log_k 1.22 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409831 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Co+2 + Formate- = Co(Formate)+ - log_k 1.209 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009831 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 30.0 -Co+2 + 2Formate- = Co(Formate)2 - log_k 1.1365 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009832 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 2.00 25.0 -Cr+2 + Formate- = Cr(Formate)+ - log_k 1.07 - delta_h 0 kJ - -gamma 0 0 - # Id: 2109831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mg+2 + Formate- = Mg(Formate)+ - log_k 1.43 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + Formate- = Ca(Formate)+ - log_k 1.43 - delta_h 4.184 kJ - -gamma 0 0 - # Id: 1509831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Sr+2 + Formate- = Sr(Formate)+ - log_k 1.39 - delta_h 4 kJ - -gamma 0 0 - # Id: 8009831 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ba+2 + Formate- = Ba(Formate)+ - log_k 1.38 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -H+ + Isovalerate- = H(Isovalerate) - log_k 4.781 - delta_h 4.5606 kJ - -gamma 0 0 - # Id: 3309841 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Isovalerate- = Zn(Isovalerate)+ - log_k 1.39 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509841 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Isovalerate- = Cu(Isovalerate)+ - log_k 2.08 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319841 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + Isovalerate- = Ca(Isovalerate)+ - log_k 0.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509841 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -H+ + Valerate- = H(Valerate) - log_k 4.843 - delta_h 2.887 kJ - -gamma 0 0 - # Id: 3309851 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Valerate- = Cu(Valerate)+ - log_k 2.12 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319851 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + Valerate- = Ca(Valerate)+ - log_k 0.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509851 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ba+2 + Valerate- = Ba(Valerate)+ - log_k -0.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009851 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -H+ + Acetate- = H(Acetate) - log_k 4.757 - delta_h 0.41 kJ - -gamma 0 0 - # Id: 3309921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Sn(OH)2 + 2H+ + Acetate- = Sn(Acetate)+ + 2H2O - log_k 10.0213 - delta_h 0 kJ - -gamma 0 0 - # Id: 7909921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 3.00 25.0 -Sn(OH)2 + 2H+ + 2Acetate- = Sn(Acetate)2 + 2H2O - log_k 12.32 - delta_h 0 kJ - -gamma 0 0 - # Id: 7909922 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 3.00 25.0 -Sn(OH)2 + 2H+ + 3Acetate- = Sn(Acetate)3- + 2H2O - log_k 13.55 - delta_h 0 kJ - -gamma 0 0 - # Id: 7909923 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 3.00 25.0 -Pb+2 + Acetate- = Pb(Acetate)+ - log_k 2.68 - delta_h -0.4 kJ - -gamma 0 0 - # Id: 6009921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Pb+2 + 2Acetate- = Pb(Acetate)2 - log_k 4.08 - delta_h -0.8 kJ - -gamma 0 0 - # Id: 6009922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Tl+ + Acetate- = Tl(Acetate) - log_k -0.11 - delta_h 0 kJ - -gamma 0 0 - # Id: 8709921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 -Zn+2 + Acetate- = Zn(Acetate)+ - log_k 1.58 - delta_h 8.3 kJ - -gamma 0 0 - # Id: 9509921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Zn+2 + 2Acetate- = Zn(Acetate)2 - log_k 2.6434 - delta_h 22 kJ - -gamma 0 0 - # Id: 9509922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Cd+2 + Acetate- = Cd(Acetate)+ - log_k 1.93 - delta_h 9.6 kJ - -gamma 0 0 - # Id: 1609921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Cd+2 + 2Acetate- = Cd(Acetate)2 - log_k 2.86 - delta_h 15 kJ - -gamma 0 0 - # Id: 1609922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + Acetate- = Hg(Acetate)+ + 2H2O - log_k 10.494 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619920 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + 2Acetate- = Hg(Acetate)2 + 2H2O - log_k 13.83 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619921 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 3.00 25.0 -Cu+2 + Acetate- = Cu(Acetate)+ - log_k 2.21 - delta_h 7.1 kJ - -gamma 0 0 - # Id: 2319921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Cu+2 + 2Acetate- = Cu(Acetate)2 - log_k 3.4 - delta_h 12 kJ - -gamma 0 0 - # Id: 2319922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Cu+2 + 3Acetate- = Cu(Acetate)3- - log_k 3.9434 - delta_h 6.2 kJ - -gamma 0 0 - # Id: 2319923 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Ag+ + Acetate- = Ag(Acetate) - log_k 0.73 - delta_h 3 kJ - -gamma 0 0 - # Id: 209921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ag+ + 2Acetate- = Ag(Acetate)2- - log_k 0.64 - delta_h 3 kJ - -gamma 0 0 - # Id: 209922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ni+2 + Acetate- = Ni(Acetate)+ - log_k 1.37 - delta_h 8.7 kJ - -gamma 0 0 - # Id: 5409921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Ni+2 + 2Acetate- = Ni(Acetate)2 - log_k 2.1 - delta_h 10 kJ - -gamma 0 0 - # Id: 5409922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Co+2 + Acetate- = Co(Acetate)+ - log_k 1.38 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 -Co+2 + 2Acetate- = Co(Acetate)2 - log_k 0.7565 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009922 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 2.00 25.0 -Fe+2 + Acetate- = Fe(Acetate)+ - log_k 1.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809920 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 -Fe+3 + Acetate- = Fe(Acetate)+2 - log_k 4.0234 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819920 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 20.0 -Fe+3 + 2Acetate- = Fe(Acetate)2+ - log_k 7.5723 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 20.0 -Fe+3 + 3Acetate- = Fe(Acetate)3 - log_k 9.5867 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819922 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 20.0 -Mn+2 + Acetate- = Mn(Acetate)+ - log_k 1.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709920 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 -Cr+2 + Acetate- = Cr(Acetate)+ - log_k 1.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 2109921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 -Cr+2 + 2Acetate- = Cr(Acetate)2 - log_k 2.92 - delta_h 0 kJ - -gamma 0 0 - # Id: 2109922 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 -Cr(OH)2+ + 2H+ + Acetate- = Cr(Acetate)+2 + 2H2O - log_k 15.0073 - delta_h -125.62 kJ - -gamma 0 0 - # Id: 2119921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 -Cr(OH)2+ + 2H+ + 2Acetate- = Cr(Acetate)2+ + 2H2O - log_k 17.9963 - delta_h -117.62 kJ - -gamma 0 0 - # Id: 2119922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 -Cr(OH)2+ + 2H+ + 3Acetate- = Cr(Acetate)3 + 2H2O - log_k 20.7858 - delta_h -96.62 kJ - -gamma 0 0 - # Id: 2119923 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 -Be+2 + Acetate- = Be(Acetate)+ - log_k 2.0489 - delta_h 0 kJ - -gamma 0 0 - # Id: 1109921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Be+2 + 2Acetate- = Be(Acetate)2 - log_k 3.0034 - delta_h 0 kJ - -gamma 0 0 - # Id: 1109922 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Mg+2 + Acetate- = Mg(Acetate)+ - log_k 1.27 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609920 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 -Ca+2 + Acetate- = Ca(Acetate)+ - log_k 1.18 - delta_h 4 kJ - -gamma 0 0 - # Id: 1509920 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Sr+2 + Acetate- = Sr(Acetate)+ - log_k 1.14 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 -Ba+2 + Acetate- = Ba(Acetate)+ - log_k 1.07 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 -Na+ + Acetate- = Na(Acetate) - log_k -0.18 - delta_h 12 kJ - -gamma 0 0 - # Id: 5009920 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -K+ + Acetate- = K(Acetate) - log_k -0.1955 - delta_h 4.184 kJ - -gamma 0 0 - # Id: 4109921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -H+ + Tartarate-2 = H(Tartarate)- - log_k 4.366 - delta_h -0.7531 kJ - -gamma 0 0 - # Id: 3309931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2H+ + Tartarate-2 = H2(Tartarate) - log_k 7.402 - delta_h -3.6819 kJ - -gamma 0 0 - # Id: 3309932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Sn(OH)2 + 2H+ + Tartarate-2 = Sn(Tartarate) + 2H2O - log_k 13.1518 - delta_h 0 kJ - -gamma 0 0 - # Id: 7909931 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 20.0 -Pb+2 + Tartarate-2 = Pb(Tartarate) - log_k 3.98 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Al+3 + 2Tartarate-2 = Al(Tartarate)2- - log_k 9.37 - delta_h 0 kJ - -gamma 0 0 - # Id: 309931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Tl+ + Tartarate-2 = Tl(Tartarate)- - log_k 1.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 8709931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Tl+ + Tartarate-2 + H+ = TlH(Tartarate) - log_k 4.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 8709932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Tartarate-2 = Zn(Tartarate) - log_k 3.43 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 2Tartarate-2 = Zn(Tartarate)2-2 - log_k 5.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Tartarate-2 + H+ = ZnH(Tartarate)+ - log_k 5.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509933 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + Tartarate-2 = Cd(Tartarate) - log_k 2.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 2Tartarate-2 = Cd(Tartarate)2-2 - log_k 4.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Tartarate-2 + 2H+ = Hg(Tartarate) + 2H2O - log_k 14 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Tartarate-2 = Cu(Tartarate) - log_k 3.97 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Tartarate-2 + H+ = CuH(Tartarate)+ - log_k 6.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Tartarate-2 = Ni(Tartarate) - log_k 3.46 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Tartarate-2 + H+ = NiH(Tartarate)+ - log_k 5.89 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Co+2 + Tartarate-2 = Co(Tartarate) - log_k 3.05 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009931 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 -Co+2 + 2Tartarate-2 = Co(Tartarate)2-2 - log_k 4 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009932 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 -Co+2 + H+ + Tartarate-2 = CoH(Tartarate)+ - log_k 5.754 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009933 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 20.0 -Fe+2 + Tartarate-2 = Fe(Tartarate) - log_k 3.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+3 + Tartarate-2 = Fe(Tartarate)+ - log_k 7.78 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mn+2 + Tartarate-2 = Mn(Tartarate) - log_k 3.38 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mn+2 + Tartarate-2 + H+ = MnH(Tartarate)+ - log_k 6 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mg+2 + Tartarate-2 = Mg(Tartarate) - log_k 2.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mg+2 + Tartarate-2 + H+ = MgH(Tartarate)+ - log_k 5.75 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Be+2 + Tartarate-2 = Be(Tartarate) - log_k 2.768 - delta_h 0 kJ - -gamma 0 0 - # Id: 1109931 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 -Be+2 + 2Tartarate-2 = Be(Tartarate)2-2 - log_k 4.008 - delta_h 0 kJ - -gamma 0 0 - # Id: 1109932 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 -Ca+2 + Tartarate-2 = Ca(Tartarate) - log_k 2.8 - delta_h -8.368 kJ - -gamma 0 0 - # Id: 1509931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + Tartarate-2 + H+ = CaH(Tartarate)+ - log_k 5.86 - delta_h -9.1211 kJ - -gamma 0 0 - # Id: 1509932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Sr+2 + Tartarate-2 = Sr(Tartarate) - log_k 2.55 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009931 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 20.0 -Sr+2 + H+ + Tartarate-2 = SrH(Tartarate)+ - log_k 5.8949 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009932 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Ba+2 + Tartarate-2 = Ba(Tartarate) - log_k 2.54 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ba+2 + Tartarate-2 + H+ = BaH(Tartarate)+ - log_k 5.77 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Na+ + Tartarate-2 = Na(Tartarate)- - log_k 0.9 - delta_h -0.8368 kJ - -gamma 0 0 - # Id: 5009931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Na+ + Tartarate-2 + H+ = NaH(Tartarate) - log_k 4.58 - delta_h -2.8451 kJ - -gamma 0 0 - # Id: 5009932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -K+ + Tartarate-2 = K(Tartarate)- - log_k 0.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 4109931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -H+ + Glycine- = H(Glycine) - log_k 9.778 - delta_h -44.3504 kJ - -gamma 0 0 - # Id: 3309941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2H+ + Glycine- = H2(Glycine)+ - log_k 12.128 - delta_h -48.4507 kJ - -gamma 0 0 - # Id: 3309942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Pb+2 + Glycine- = Pb(Glycine)+ - log_k 5.47 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Pb+2 + 2Glycine- = Pb(Glycine)2 - log_k 8.86 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009942 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Tl+ + Glycine- = Tl(Glycine) - log_k 1.72 - delta_h 0 kJ - -gamma 0 0 - # Id: 8709941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Glycine- = Zn(Glycine)+ - log_k 5.38 - delta_h -11.7152 kJ - -gamma 0 0 - # Id: 9509941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 2Glycine- = Zn(Glycine)2 - log_k 9.81 - delta_h -24.2672 kJ - -gamma 0 0 - # Id: 9509942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 3Glycine- = Zn(Glycine)3- - log_k 12.3 - delta_h -39.748 kJ - -gamma 0 0 - # Id: 9509943 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + Glycine- = Cd(Glycine)+ - log_k 4.69 - delta_h -8.7864 kJ - -gamma 0 0 - # Id: 1609941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 2Glycine- = Cd(Glycine)2 - log_k 8.4 - delta_h -22.5936 kJ - -gamma 0 0 - # Id: 1609942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 3Glycine- = Cd(Glycine)3- - log_k 10.7 - delta_h -35.9824 kJ - -gamma 0 0 - # Id: 1609943 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Glycine- + 2H+ = Hg(Glycine)+ + 2H2O - log_k 17 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619941 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Hg(OH)2 + 2Glycine- + 2H+ = Hg(Glycine)2 + 2H2O - log_k 25.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619942 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cu+ + 2Glycine- = Cu(Glycine)2- - log_k 10.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Glycine- = Cu(Glycine)+ - log_k 8.57 - delta_h -25.104 kJ - -gamma 0 0 - # Id: 2319941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Glycine- = Cu(Glycine)2 - log_k 15.7 - delta_h -54.8104 kJ - -gamma 0 0 - # Id: 2319942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + Glycine- = Ag(Glycine) - log_k 3.51 - delta_h -19.2464 kJ - -gamma 0 0 - # Id: 209941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Glycine- = Ag(Glycine)2- - log_k 6.89 - delta_h -48.116 kJ - -gamma 0 0 - # Id: 209942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Glycine- = Ni(Glycine)+ - log_k 6.15 - delta_h -18.828 kJ - -gamma 0 0 - # Id: 5409941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 2Glycine- = Ni(Glycine)2 - log_k 11.12 - delta_h -38.0744 kJ - -gamma 0 0 - # Id: 5409942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 3Glycine- = Ni(Glycine)3- - log_k 14.63 - delta_h -62.3416 kJ - -gamma 0 0 - # Id: 5409943 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Co+2 + Glycine- = Co(Glycine)+ - log_k 5.07 - delta_h -12 kJ - -gamma 0 0 - # Id: 2009941 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Co+2 + 2Glycine- = Co(Glycine)2 - log_k 9.07 - delta_h -26 kJ - -gamma 0 0 - # Id: 2009942 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Co+2 + 3Glycine- = Co(Glycine)3- - log_k 11.6 - delta_h -41 kJ - -gamma 0 0 - # Id: 2009943 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Co+2 + Glycine- + H2O = CoOH(Glycine) + H+ - log_k -5.02 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009944 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Fe+2 + Glycine- = Fe(Glycine)+ - log_k 4.31 - delta_h -15.0624 kJ - -gamma 0 0 - # Id: 2809941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+2 + 2Glycine- = Fe(Glycine)2 - log_k 8.29 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+3 + Glycine- = Fe(Glycine)+2 - log_k 9.38 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+3 + Glycine- + H+ = FeH(Glycine)+3 - log_k 11.55 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mn+2 + Glycine- = Mn(Glycine)+ - log_k 3.19 - delta_h -1.2552 kJ - -gamma 0 0 - # Id: 4709941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mn+2 + 2Glycine- = Mn(Glycine)2 - log_k 5.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cr(OH)2+ + Glycine- + 2H+ = Cr(Glycine)+2 + 2H2O - log_k 18.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119941 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cr(OH)2+ + 2Glycine- + 2H+ = Cr(Glycine)2+ + 2H2O - log_k 25.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119942 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cr(OH)2+ + 3Glycine- + 2H+ = Cr(Glycine)3 + 2H2O - log_k 31.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119943 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Mg+2 + Glycine- = Mg(Glycine)+ - log_k 2.08 - delta_h 4.184 kJ - -gamma 0 0 - # Id: 4609941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + Glycine- = Ca(Glycine)+ - log_k 1.39 - delta_h -4.184 kJ - -gamma 0 0 - # Id: 1509941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + Glycine- + H+ = CaH(Glycine)+2 - log_k 10.1 - delta_h -35.9824 kJ - -gamma 0 0 - # Id: 1509942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Sr+2 + Glycine- = Sr(Glycine)+ - log_k 0.91 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009941 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 -Ba+2 + Glycine- = Ba(Glycine)+ - log_k 0.77 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -H+ + Salicylate-2 = H(Salicylate)- - log_k 13.7 - delta_h -35.7732 kJ - -gamma 0 0 - # Id: 3309951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2H+ + Salicylate-2 = H2(Salicylate) - log_k 16.8 - delta_h -38.7857 kJ - -gamma 0 0 - # Id: 3309952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Salicylate-2 = Zn(Salicylate) - log_k 7.71 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509951 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + Salicylate-2 + H+ = ZnH(Salicylate)+ - log_k 15.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + Salicylate-2 = Cd(Salicylate) - log_k 6.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + Salicylate-2 + H+ = CdH(Salicylate)+ - log_k 16 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Salicylate-2 = Cu(Salicylate) - log_k 11.3 - delta_h -17.9912 kJ - -gamma 0 0 - # Id: 2319951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Salicylate-2 = Cu(Salicylate)2-2 - log_k 19.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Salicylate-2 + H+ = CuH(Salicylate)+ - log_k 14.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319953 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Salicylate-2 = Ni(Salicylate) - log_k 8.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 2Salicylate-2 = Ni(Salicylate)2-2 - log_k 12.64 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409952 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Co+2 + Salicylate-2 = Co(Salicylate) - log_k 7.4289 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009951 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 20.0 -Co+2 + 2Salicylate-2 = Co(Salicylate)2-2 - log_k 11.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009952 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 20.0 -Fe+2 + Salicylate-2 = Fe(Salicylate) - log_k 7.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+2 + 2Salicylate-2 = Fe(Salicylate)2-2 - log_k 11.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+3 + Salicylate-2 = Fe(Salicylate)+ - log_k 17.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+3 + 2Salicylate-2 = Fe(Salicylate)2- - log_k 29.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mn+2 + Salicylate-2 = Mn(Salicylate) - log_k 6.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mn+2 + 2Salicylate-2 = Mn(Salicylate)2-2 - log_k 10.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Be+2 + Salicylate-2 = Be(Salicylate) - log_k 13.3889 - delta_h -31.7732 kJ - -gamma 0 0 - # Id: 1109951 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 -Be+2 + 2Salicylate-2 = Be(Salicylate)2-2 - log_k 23.25 - delta_h 0 kJ - -gamma 0 0 - # Id: 1109952 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Mg+2 + Salicylate-2 = Mg(Salicylate) - log_k 5.76 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mg+2 + Salicylate-2 + H+ = MgH(Salicylate)+ - log_k 15.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609952 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ca+2 + Salicylate-2 = Ca(Salicylate) - log_k 4.05 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + Salicylate-2 + H+ = CaH(Salicylate)+ - log_k 14.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ba+2 + Salicylate-2 + H+ = BaH(Salicylate)+ - log_k 13.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009951 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -H+ + Glutamate-2 = H(Glutamate)- - log_k 9.96 - delta_h -41.0032 kJ - -gamma 0 0 - # Id: 3309961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2H+ + Glutamate-2 = H2(Glutamate) - log_k 14.26 - delta_h -43.5136 kJ - -gamma 0 0 - # Id: 3309962 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -3H+ + Glutamate-2 = H3(Glutamate)+ - log_k 16.42 - delta_h -46.8608 kJ - -gamma 0 0 - # Id: 3309963 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Pb+2 + Glutamate-2 = Pb(Glutamate) - log_k 6.43 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009961 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Pb+2 + 2Glutamate-2 = Pb(Glutamate)2-2 - log_k 8.61 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009962 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Pb+2 + Glutamate-2 + H+ = PbH(Glutamate)+ - log_k 14.08 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009963 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Al+3 + Glutamate-2 + H+ = AlH(Glutamate)+2 - log_k 13.07 - delta_h 0 kJ - -gamma 0 0 - # Id: 309961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Glutamate-2 = Zn(Glutamate) - log_k 6.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509961 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 2Glutamate-2 = Zn(Glutamate)2-2 - log_k 9.13 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509962 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 3Glutamate-2 = Zn(Glutamate)3-4 - log_k 9.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509963 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + Glutamate-2 = Cd(Glutamate) - log_k 4.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 2Glutamate-2 = Cd(Glutamate)2-2 - log_k 7.59 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609962 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Glutamate-2 + 2H+ = Hg(Glutamate) + 2H2O - log_k 19.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619961 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Hg(OH)2 + 2Glutamate-2 + 2H+ = Hg(Glutamate)2-2 + 2H2O - log_k 26.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619962 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cu+2 + Glutamate-2 = Cu(Glutamate) - log_k 9.17 - delta_h -20.92 kJ - -gamma 0 0 - # Id: 2319961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Glutamate-2 = Cu(Glutamate)2-2 - log_k 15.78 - delta_h -48.116 kJ - -gamma 0 0 - # Id: 2319962 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Glutamate-2 + H+ = CuH(Glutamate)+ - log_k 13.3 - delta_h -28.0328 kJ - -gamma 0 0 - # Id: 2319963 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + Glutamate-2 = Ag(Glutamate)- - log_k 4.22 - delta_h 0 kJ - -gamma 0 0 - # Id: 209961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Glutamate-2 = Ag(Glutamate)2-3 - log_k 7.36 - delta_h 0 kJ - -gamma 0 0 - # Id: 209962 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -2Ag+ + Glutamate-2 = Ag2(Glutamate) - log_k 3.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 209963 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Glutamate-2 = Ni(Glutamate) - log_k 6.47 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 2Glutamate-2 = Ni(Glutamate)2-2 - log_k 10.7 - delta_h -30.9616 kJ - -gamma 0 0 - # Id: 5409962 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Co+2 + Glutamate-2 = Co(Glutamate) - log_k 5.4178 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009961 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Co+2 + 2Glutamate-2 = Co(Glutamate)2-2 - log_k 8.7178 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009962 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Mn+2 + Glutamate-2 = Mn(Glutamate) - log_k 4.95 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709961 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Mn+2 + 2Glutamate-2 = Mn(Glutamate)2-2 - log_k 8.48 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709962 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cr(OH)2+ + Glutamate-2 + 2H+ = Cr(Glutamate)+ + 2H2O - log_k 22.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119961 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cr(OH)2+ + 2Glutamate-2 + 2H+ = Cr(Glutamate)2- + 2H2O - log_k 30.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119962 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cr(OH)2+ + Glutamate-2 + 3H+ = CrH(Glutamate)+2 + 2H2O - log_k 25.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119963 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Mg+2 + Glutamate-2 = Mg(Glutamate) - log_k 2.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + Glutamate-2 = Ca(Glutamate) - log_k 2.06 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + Glutamate-2 + H+ = CaH(Glutamate)+ - log_k 11.13 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509962 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Sr+2 + Glutamate-2 = Sr(Glutamate) - log_k 2.2278 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009961 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Ba+2 + Glutamate-2 = Ba(Glutamate) - log_k 2.14 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -H+ + Phthalate-2 = H(Phthalate)- - log_k 5.408 - delta_h 2.1757 kJ - -gamma 0 0 - # Id: 3309971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2H+ + Phthalate-2 = H2(Phthalate) - log_k 8.358 - delta_h 4.8534 kJ - -gamma 0 0 - # Id: 3309972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Pb+2 + Phthalate-2 = Pb(Phthalate) - log_k 4.26 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009971 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Pb+2 + 2Phthalate-2 = Pb(Phthalate)2-2 - log_k 4.83 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Pb+2 + Phthalate-2 + H+ = PbH(Phthalate)+ - log_k 6.98 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009973 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Al+3 + Phthalate-2 = Al(Phthalate)+ - log_k 4.56 - delta_h 0 kJ - -gamma 0 0 - # Id: 309971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Al+3 + 2Phthalate-2 = Al(Phthalate)2- - log_k 7.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 309972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Phthalate-2 = Zn(Phthalate) - log_k 2.91 - delta_h 13.3888 kJ - -gamma 0 0 - # Id: 9509971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 2Phthalate-2 = Zn(Phthalate)2-2 - log_k 4.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + Phthalate-2 = Cd(Phthalate) - log_k 3.43 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + Phthalate-2 + H+ = CdH(Phthalate)+ - log_k 6.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609973 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 2Phthalate-2 = Cd(Phthalate)2-2 - log_k 3.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Phthalate-2 = Cu(Phthalate) - log_k 4.02 - delta_h 8.368 kJ - -gamma 0 0 - # Id: 2319971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Phthalate-2 + H+ = CuH(Phthalate)+ - log_k 7.1 - delta_h 3.8493 kJ - -gamma 0 0 - # Id: 2319970 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Phthalate-2 = Cu(Phthalate)2-2 - log_k 5.3 - delta_h 15.8992 kJ - -gamma 0 0 - # Id: 2319972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Phthalate-2 = Ni(Phthalate) - log_k 2.95 - delta_h 7.5312 kJ - -gamma 0 0 - # Id: 5409971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Phthalate-2 + H+ = NiH(Phthalate)+ - log_k 6.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Co+2 + Phthalate-2 = Co(Phthalate) - log_k 2.83 - delta_h 7.9 kJ - -gamma 0 0 - # Id: 2009971 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 -Co+2 + H+ + Phthalate-2 = CoH(Phthalate)+ - log_k 7.227 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009972 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 -Mn+2 + Phthalate-2 = Mn(Phthalate) - log_k 2.74 - delta_h 10.0416 kJ - -gamma 0 0 - # Id: 4709971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cr(OH)2+ + Phthalate-2 + 2H+ = Cr(Phthalate)+ + 2H2O - log_k 16.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119971 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cr(OH)2+ + 2Phthalate-2 + 2H+ = Cr(Phthalate)2- + 2H2O - log_k 21.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119972 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cr(OH)2+ + 3Phthalate-2 + 2H+ = Cr(Phthalate)3-3 + 2H2O - log_k 23.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119973 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Be+2 + Phthalate-2 = Be(Phthalate) - log_k 4.8278 - delta_h 0 kJ - -gamma 0 0 - # Id: 1109971 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Be+2 + 2Phthalate-2 = Be(Phthalate)2-2 - log_k 6.5478 - delta_h 0 kJ - -gamma 0 0 - # Id: 1109972 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 -Mg+2 + Phthalate-2 = Mg(Phthalate) - log_k 2.49 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609971 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ca+2 + Phthalate-2 = Ca(Phthalate) - log_k 2.45 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509970 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + Phthalate-2 + H+ = CaH(Phthalate)+ - log_k 6.43 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ba+2 + Phthalate-2 = Ba(Phthalate) - log_k 2.33 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Na+ + Phthalate-2 = Na(Phthalate)- - log_k 0.8 - delta_h 4.184 kJ - -gamma 0 0 - # Id: 5009970 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -K+ + Phthalate-2 = K(Phthalate)- - log_k 0.7 - delta_h 3.7656 kJ - -gamma 0 0 - # Id: 4109971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -PHASES -Sulfur - S + H+ + 2e- = HS- - log_k -2.1449 - delta_h -16.3 kJ -Semetal(hex - Se + H+ + 2e- = HSe- - log_k -7.7084 - delta_h 15.9 kJ -Semetal(am) - Se + H+ + 2e- = HSe- - log_k -7.1099 - delta_h 10.8784 kJ -Sbmetal - Sb + 3H2O = Sb(OH)3 + 3H+ + 3e- - log_k -11.6889 - delta_h 83.89 kJ -Snmetal(wht) - Sn + 2H2O = Sn(OH)2 + 2H+ + 2e- - log_k -2.3266 - delta_h -0 kJ -Pbmetal - Pb = Pb+2 + 2e- - log_k 4.2462 - delta_h 0.92 kJ -Tlmetal - Tl = Tl+ + e- - log_k 5.6762 - delta_h 5.36 kJ -Znmetal - Zn = Zn+2 + 2e- - log_k 25.7886 - delta_h -153.39 kJ -Cdmetal(alpha) - Cd = Cd+2 + 2e- - log_k 13.5147 - delta_h -75.33 kJ -Cdmetal(gamma) - Cd = Cd+2 + 2e- - log_k 13.618 - delta_h -75.92 kJ -Hgmetal(l) - Hg = 0.5Hg2+2 + e- - log_k -13.4517 - delta_h 83.435 kJ -Cumetal - Cu = Cu+ + e- - log_k -8.756 - delta_h 71.67 kJ -Agmetal - Ag = Ag+ + e- - log_k -13.5065 - delta_h 105.79 kJ -Crmetal - Cr = Cr+2 + 2e- - log_k 30.4831 - delta_h -172 kJ -Vmetal - V = V+3 + 3e- - log_k 44.0253 - delta_h -259 kJ -Stibnite - Sb2S3 + 6H2O = 2Sb(OH)3 + 3H+ + 3HS- - log_k -50.46 - delta_h 293.78 kJ -Orpiment - As2S3 + 6H2O = 2H3AsO3 + 3HS- + 3H+ - log_k -61.0663 - delta_h 350.68 kJ -Realgar - AsS + 3H2O = H3AsO3 + HS- + 2H+ + e- - log_k -19.747 - delta_h 127.8 kJ -SnS - SnS + 2H2O = Sn(OH)2 + H+ + HS- - log_k -19.114 - delta_h -0 kJ -SnS2 - SnS2 + 6H2O = Sn(OH)6-2 + 4H+ + 2HS- - log_k -57.4538 - delta_h -0 kJ -Galena - PbS + H+ = Pb+2 + HS- - log_k -13.97 - delta_h 80 kJ -Tl2S - Tl2S + H+ = 2Tl+ + HS- - log_k -7.19 - delta_h 91.52 kJ -ZnS(am) - ZnS + H+ = Zn+2 + HS- - log_k -9.052 - delta_h 15.3553 kJ -Sphalerite - ZnS + H+ = Zn+2 + HS- - log_k -11.45 - delta_h 30 kJ -Wurtzite - ZnS + H+ = Zn+2 + HS- - log_k -8.95 - delta_h 21.171 kJ -Greenockite - CdS + H+ = Cd+2 + HS- - log_k -14.36 - delta_h 55 kJ -Hg2S - Hg2S + H+ = Hg2+2 + HS- - log_k -11.6765 - delta_h 69.7473 kJ -Cinnabar - HgS + 2H2O = Hg(OH)2 + H+ + HS- - log_k -45.694 - delta_h 253.76 kJ -Metacinnabar - HgS + 2H2O = Hg(OH)2 + H+ + HS- - log_k -45.094 - delta_h 253.72 kJ -Chalcocite - Cu2S + H+ = 2Cu+ + HS- - log_k -34.92 - delta_h 168 kJ -Djurleite - Cu0.066Cu1.868S + H+ = 0.066Cu+2 + 1.868Cu+ + HS- - log_k -33.92 - delta_h 200.334 kJ -Anilite - Cu0.25Cu1.5S + H+ = 0.25Cu+2 + 1.5Cu+ + HS- - log_k -31.878 - delta_h 182.15 kJ -BlaubleiII - Cu0.6Cu0.8S + H+ = 0.6Cu+2 + 0.8Cu+ + HS- - log_k -27.279 - delta_h -0 kJ -BlaubleiI - Cu0.9Cu0.2S + H+ = 0.9Cu+2 + 0.2Cu+ + HS- - log_k -24.162 - delta_h -0 kJ -Covellite - CuS + H+ = Cu+2 + HS- - log_k -22.3 - delta_h 97 kJ -Chalcopyrite - CuFeS2 + 2H+ = Cu+2 + Fe+2 + 2HS- - log_k -35.27 - delta_h 148.448 kJ -Acanthite - Ag2S + H+ = 2Ag+ + HS- - log_k -36.22 - delta_h 227 kJ -NiS(alpha) - NiS + H+ = Ni+2 + HS- - log_k -5.6 - delta_h -0 kJ -NiS(beta) - NiS + H+ = Ni+2 + HS- - log_k -11.1 - delta_h -0 kJ -NiS(gamma) - NiS + H+ = Ni+2 + HS- - log_k -12.8 - delta_h -0 kJ -CoS(alpha) - CoS + H+ = Co+2 + HS- - log_k -7.44 - delta_h -0 kJ -CoS(beta) - CoS + H+ = Co+2 + HS- - log_k -11.07 - delta_h -0 kJ -FeS(ppt) - FeS + H+ = Fe+2 + HS- - log_k -2.95 - delta_h -11 kJ -Greigite - Fe3S4 + 4H+ = 2Fe+3 + Fe+2 + 4HS- - log_k -45.035 - delta_h -0 kJ -Mackinawite - FeS + H+ = Fe+2 + HS- - log_k -3.6 - delta_h -0 kJ -Pyrite - FeS2 + 2H+ + 2e- = Fe+2 + 2HS- - log_k -18.5082 - delta_h 49.844 kJ -MnS(grn) - MnS + H+ = Mn+2 + HS- - log_k 0.17 - delta_h -32 kJ -MnS(pnk) - MnS + H+ = Mn+2 + HS- - log_k 3.34 - delta_h -0 kJ -MoS2 - MoS2 + 4H2O = MoO4-2 + 6H+ + 2HS- + 2e- - log_k -70.2596 - delta_h 389.02 kJ -BeS - BeS + H+ = Be+2 + HS- - log_k 19.38 - delta_h -0 kJ -BaS - BaS + H+ = Ba+2 + HS- - log_k 16.18 - delta_h -0 kJ -Hg2(Cyanide)2 - Hg2(Cyanide)2 = Hg2+2 + 2Cyanide- - log_k -39.3 - delta_h -0 kJ -CuCyanide - CuCyanide = Cu+ + Cyanide- - log_k -19.5 - delta_h -19 kJ -AgCyanide - AgCyanide = Ag+ + Cyanide- - log_k -15.74 - delta_h 110.395 kJ -Ag2(Cyanide)2 - Ag2(Cyanide)2 = 2Ag+ + 2Cyanide- - log_k -11.3289 - delta_h -0 kJ -NaCyanide(cubic) - NaCyanide = Cyanide- + Na+ - log_k 1.6012 - delta_h 0.969 kJ -KCyanide(cubic) - KCyanide = Cyanide- + K+ - log_k 1.4188 - delta_h 11.93 kJ -Pb2Fe(Cyanide)6 - Pb2Fe(Cyanide)6 = 2Pb+2 + Fe+2 + 6Cyanide- - log_k -53.42 - delta_h -0 kJ -Zn2Fe(Cyanide)6 - Zn2Fe(Cyanide)6 = 2Zn+2 + Fe+2 + 6Cyanide- - log_k -51.08 - delta_h -0 kJ -Cd2Fe(Cyanide)6 - Cd2Fe(Cyanide)6 = 2Cd+2 + Fe+2 + 6Cyanide- - log_k -52.78 - delta_h -0 kJ -Ag4Fe(Cyanide)6 - Ag4Fe(Cyanide)6 = 4Ag+ + Fe+2 + 6Cyanide- - log_k -79.47 - delta_h -0 kJ -Ag3Fe(Cyanide)6 - Ag3Fe(Cyanide)6 = 3Ag+ + Fe+3 + 6Cyanide- - log_k -72.7867 - delta_h -0 kJ -Mn3(Fe(Cyanide)6)2 - Mn3(Fe(Cyanide)6)2 = 3Mn+2 + 2Fe+3 + 12Cyanide- - log_k -105.4 - delta_h -0 kJ -Sb2Se3 - Sb2Se3 + 6H2O = 2Sb(OH)3 + 3HSe- + 3H+ - log_k -67.7571 - delta_h 343.046 kJ -SnSe - SnSe + 2H2O = Sn(OH)2 + H+ + HSe- - log_k -30.494 - delta_h -0 kJ -SnSe2 - SnSe2 + 6H2O = Sn(OH)6-2 + 4H+ + 2HSe- - log_k -65.1189 - delta_h -0 kJ -Clausthalite - PbSe + H+ = Pb+2 + HSe- - log_k -27.1 - delta_h 119.72 kJ -Tl2Se - Tl2Se + H+ = 2Tl+ + HSe- - log_k -18.1 - delta_h 85.62 kJ -ZnSe - ZnSe + H+ = Zn+2 + HSe- - log_k -14.4 - delta_h 25.51 kJ -CdSe - CdSe + H+ = Cd+2 + HSe- - log_k -20.2 - delta_h 75.9814 kJ -HgSe - HgSe + 2H2O = Hg(OH)2 + H+ + HSe- - log_k -55.694 - delta_h -0 kJ -Cu2Se(alpha) - Cu2Se + H+ = 2Cu+ + HSe- - log_k -45.8 - delta_h 214.263 kJ -Cu3Se2 - Cu3Se2 + 2H+ = 2HSe- + 2Cu+ + Cu+2 - log_k -63.4911 - delta_h 340.327 kJ -CuSe - CuSe + H+ = Cu+2 + HSe- - log_k -33.1 - delta_h 121.127 kJ -CuSe2 - CuSe2 + 2H+ + 2e- = 2HSe- + Cu+2 - log_k -33.3655 - delta_h 140.582 kJ -Ag2Se - Ag2Se + H+ = 2Ag+ + HSe- - log_k -48.7 - delta_h 265.48 kJ -NiSe - NiSe + H+ = Ni+2 + HSe- - log_k -17.7 - delta_h -0 kJ -CoSe - CoSe + H+ = Co+2 + HSe- - log_k -16.2 - delta_h -0 kJ -FeSe - FeSe + H+ = Fe+2 + HSe- - log_k -11 - delta_h 2.092 kJ -Ferroselite - FeSe2 + 2H+ + 2e- = 2HSe- + Fe+2 - log_k -18.5959 - delta_h 47.2792 kJ -MnSe - MnSe + H+ = Mn+2 + HSe- - log_k 3.5 - delta_h -98.15 kJ -AlSb - AlSb + 3H2O = Sb(OH)3 + 6e- + Al+3 + 3H+ - log_k 65.6241 - delta_h -0 kJ -ZnSb - ZnSb + 3H2O = Sb(OH)3 + 5e- + Zn+2 + 3H+ - log_k 11.0138 - delta_h -54.8773 kJ -CdSb - CdSb + 3H2O = Sb(OH)3 + 5e- + 3H+ + Cd+2 - log_k -0.3501 - delta_h 22.36 kJ -Cu2Sb:3H2O - Cu2Sb:3H2O = Sb(OH)3 + 6e- + 3H+ + Cu+ + Cu+2 - log_k -34.8827 - delta_h 233.237 kJ -Cu3Sb - Cu3Sb + 3H2O = Sb(OH)3 + 6e- + 3H+ + 3Cu+ - log_k -42.5937 - delta_h 308.131 kJ -#Ag4Sb -# Ag4Sb + 3H2O = Sb(OH)3 + 6e- + 3Ag+ + 3H+ -# log_k -56.1818 -# delta_h -0 kJ -Breithauptite - NiSb + 3H2O = Sb(OH)3 + 5e- + 3H+ + Ni+2 - log_k -18.5225 - delta_h 96.0019 kJ -MnSb - MnSb + 3H2O = Mn+3 + Sb(OH)3 + 6e- + 3H+ - log_k -2.9099 - delta_h 21.1083 kJ -Mn2Sb - Mn2Sb + 3H2O = 2Mn+2 + Sb(OH)3 + 7e- + 3H+ - log_k 61.0796 - delta_h -0 kJ -USb2 - USb2 + 8H2O = UO2+2 + 2Sb(OH)3 + 12e- + 10H+ - log_k 29.5771 - delta_h -103.56 kJ -U3Sb4 - U3Sb4 + 12H2O = 3U+4 + 4Sb(OH)3 + 24e- + 12H+ - log_k 152.383 - delta_h -986.04 kJ -Mg2Sb3 - Mg2Sb3 + 9H2O = 2Mg+2 + 3Sb(OH)3 + 9H+ + 13e- - log_k 74.6838 - delta_h -0 kJ -Ca3Sb2 - Ca3Sb2 + 6H2O = 3Ca+2 + 2Sb(OH)3 + 6H+ + 12e- - log_k 142.974 - delta_h -732.744 kJ -NaSb - NaSb + 3H2O = Na+ + Sb(OH)3 + 3H+ + 4e- - log_k 23.1658 - delta_h -93.45 kJ -Na3Sb - Na3Sb + 3H2O = 3Na+ + Sb(OH)3 + 3H+ + 6e- - log_k 94.4517 - delta_h -432.13 kJ -SeO2 - SeO2 + H2O = HSeO3- + H+ - log_k 0.1246 - delta_h 1.4016 kJ -SeO3 - SeO3 + H2O = SeO4-2 + 2H+ - log_k 21.044 - delta_h -146.377 kJ -Sb2O5 - Sb2O5 + 7H2O = 2Sb(OH)6- + 2H+ - log_k -9.6674 - delta_h -0 kJ -SbO2 - SbO2 + 4H2O = Sb(OH)6- + e- + 2H+ - log_k -27.8241 - delta_h -0 kJ -Sb2O4 - Sb2O4 + 2H2O + 2H+ + 2e- = 2Sb(OH)3 - log_k 3.4021 - delta_h -68.04 kJ -Sb4O6(cubic) - Sb4O6 + 6H2O = 4Sb(OH)3 - log_k -18.2612 - delta_h 61.1801 kJ -Sb4O6(orth) - Sb4O6 + 6H2O = 4Sb(OH)3 - log_k -17.9012 - delta_h 37.6801 kJ -Sb(OH)3 - Sb(OH)3 = Sb(OH)3 - log_k -7.1099 - delta_h 30.1248 kJ -Senarmontite - Sb2O3 + 3H2O = 2Sb(OH)3 - log_k -12.3654 - delta_h 30.6478 kJ -Valentinite - Sb2O3 + 3H2O = 2Sb(OH)3 - log_k -8.4806 - delta_h 19.0163 kJ -Chalcedony - SiO2 + 2H2O = H4SiO4 - log_k -3.55 - delta_h 19.7 kJ -Cristobalite - SiO2 + 2H2O = H4SiO4 - log_k -3.35 - delta_h 20.006 kJ -Quartz - SiO2 + 2H2O = H4SiO4 - log_k -4 - delta_h 22.36 kJ -SiO2(am-gel) - SiO2 + 2H2O = H4SiO4 - log_k -2.71 - delta_h 14 kJ -SiO2(am-ppt) - SiO2 + 2H2O = H4SiO4 - log_k -2.74 - delta_h 15.15 kJ -SnO - SnO + H2O = Sn(OH)2 - log_k -4.9141 - delta_h -0 kJ -SnO2 - SnO2 + 4H2O = Sn(OH)6-2 + 2H+ - log_k -28.9749 - delta_h -0 kJ -Sn(OH)2 - Sn(OH)2 = Sn(OH)2 - log_k -5.4309 - delta_h -0 kJ -Sn(OH)4 - Sn(OH)4 + 2H2O = Sn(OH)6-2 + 2H+ - log_k -22.2808 - delta_h -0 kJ -H2Sn(OH)6 - H2Sn(OH)6 = Sn(OH)6-2 + 2H+ - log_k -23.5281 - delta_h -0 kJ -Massicot - PbO + 2H+ = Pb+2 + H2O - log_k 12.894 - delta_h -66.848 kJ -Litharge - PbO + 2H+ = Pb+2 + H2O - log_k 12.694 - delta_h -65.501 kJ -PbO:0.3H2O - PbO:0.33H2O + 2H+ = Pb+2 + 1.33H2O - log_k 12.98 - delta_h -0 kJ -Plattnerite - PbO2 + 4H+ + 2e- = Pb+2 + 2H2O - log_k 49.6001 - delta_h -296.27 kJ -Pb(OH)2 - Pb(OH)2 + 2H+ = Pb+2 + 2H2O - log_k 8.15 - delta_h -58.5342 kJ -Pb2O(OH)2 - Pb2O(OH)2 + 4H+ = 2Pb+2 + 3H2O - log_k 26.188 - delta_h -0 kJ -Al(OH)3(am) - Al(OH)3 + 3H+ = Al+3 + 3H2O - log_k 10.8 - delta_h -111 kJ -Boehmite - AlOOH + 3H+ = Al+3 + 2H2O - log_k 8.578 - delta_h -117.696 kJ -Diaspore - AlOOH + 3H+ = Al+3 + 2H2O - log_k 6.873 - delta_h -103.052 kJ -Gibbsite - Al(OH)3 + 3H+ = Al+3 + 3H2O - log_k 8.291 - delta_h -95.3952 kJ -Tl2O - Tl2O + 2H+ = 2Tl+ + H2O - log_k 27.0915 - delta_h -96.41 kJ -TlOH - TlOH + H+ = Tl+ + H2O - log_k 12.9186 - delta_h -41.57 kJ -Avicennite - Tl2O3 + 3H2O = 2Tl(OH)3 - log_k -13 - delta_h -0 kJ -Tl(OH)3 - Tl(OH)3 = Tl(OH)3 - log_k -5.441 - delta_h -0 kJ -Zn(OH)2(am) - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 12.474 - delta_h -80.62 kJ -Zn(OH)2 - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 12.2 - delta_h -0 kJ -Zn(OH)2(beta) - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 11.754 - delta_h -83.14 kJ -Zn(OH)2(gamma) - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 11.734 - delta_h -0 kJ -Zn(OH)2(epsilon) - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 11.534 - delta_h -81.8 kJ -ZnO(active) - ZnO + 2H+ = Zn+2 + H2O - log_k 11.1884 - delta_h -88.76 kJ -Zincite - ZnO + 2H+ = Zn+2 + H2O - log_k 11.334 - delta_h -89.62 kJ -Cd(OH)2(am) - Cd(OH)2 + 2H+ = Cd+2 + 2H2O - log_k 13.73 - delta_h -86.9017 kJ -Cd(OH)2 - Cd(OH)2 + 2H+ = Cd+2 + 2H2O - log_k 13.644 - delta_h -94.62 kJ -Monteponite - CdO + 2H+ = Cd+2 + H2O - log_k 15.1034 - delta_h -103.4 kJ -Hg2(OH)2 - Hg2(OH)2 + 2H+ = Hg2+2 + 2H2O - log_k 5.2603 - delta_h -0 kJ -Montroydite - HgO + H2O = Hg(OH)2 - log_k -3.64 - delta_h -38.9 kJ -Hg(OH)2 - Hg(OH)2 = Hg(OH)2 - log_k -3.4963 - delta_h -0 kJ -Cuprite - Cu2O + 2H+ = 2Cu+ + H2O - log_k -1.406 - delta_h -124.02 kJ -Cu(OH)2 - Cu(OH)2 + 2H+ = Cu+2 + 2H2O - log_k 8.674 - delta_h -56.42 kJ -Tenorite - CuO + 2H+ = Cu+2 + H2O - log_k 7.644 - delta_h -64.867 kJ -Ag2O - Ag2O + 2H+ = 2Ag+ + H2O - log_k 12.574 - delta_h -45.62 kJ -Ni(OH)2 - Ni(OH)2 + 2H+ = Ni+2 + 2H2O - log_k 12.794 - delta_h -95.96 kJ -Bunsenite - NiO + 2H+ = Ni+2 + H2O - log_k 12.4456 - delta_h -100.13 kJ -CoO - CoO + 2H+ = Co+2 + H2O - log_k 13.5864 - delta_h -106.295 kJ -Co(OH)2 - Co(OH)2 + 2H+ = Co+2 + 2H2O - log_k 13.094 - delta_h -0 kJ -Co(OH)3 - Co(OH)3 + 3H+ = Co+3 + 3H2O - log_k -2.309 - delta_h -92.43 kJ -#Wustite-0.11 -# WUSTITE-0.11 + 2H+ = 0.947Fe+2 + H2O -# log_k 11.6879 -# delta_h -103.938 kJ -Fe(OH)2 - Fe(OH)2 + 2H+ = Fe+2 + 2H2O - log_k 13.564 - delta_h -0 kJ -Ferrihydrite - Fe(OH)3 + 3H+ = Fe+3 + 3H2O - log_k 3.191 - delta_h -73.374 kJ -Fe3(OH)8 - Fe3(OH)8 + 8H+ = 2Fe+3 + Fe+2 + 8H2O - log_k 20.222 - delta_h -0 kJ -Goethite - FeOOH + 3H+ = Fe+3 + 2H2O - log_k 0.491 - delta_h -60.5843 kJ -Pyrolusite - MnO2 + 4H+ + 2e- = Mn+2 + 2H2O - log_k 41.38 - delta_h -272 kJ -Birnessite - MnO2 + 4H+ + e- = Mn+3 + 2H2O - log_k 18.091 - delta_h -0 kJ -Nsutite - MnO2 + 4H+ + e- = Mn+3 + 2H2O - log_k 17.504 - delta_h -0 kJ -Pyrochroite - Mn(OH)2 + 2H+ = Mn+2 + 2H2O - log_k 15.194 - delta_h -97.0099 kJ -Manganite - MnOOH + 3H+ + e- = Mn+2 + 2H2O - log_k 25.34 - delta_h -0 kJ -Cr(OH)2 - Cr(OH)2 + 2H+ = Cr+2 + 2H2O - log_k 10.8189 - delta_h -35.6058 kJ -Cr(OH)3(am) - Cr(OH)3 + H+ = Cr(OH)2+ + H2O - log_k -0.75 - delta_h -0 kJ -Cr(OH)3 - Cr(OH)3 + H+ = Cr(OH)2+ + H2O - log_k 1.3355 - delta_h -29.7692 kJ -CrO3 - CrO3 + H2O = CrO4-2 + 2H+ - log_k -3.2105 - delta_h -5.2091 kJ -MoO3 - MoO3 + H2O = MoO4-2 + 2H+ - log_k -8 - delta_h -0 kJ -VO - VO + 2H+ = V+3 + H2O + e- - log_k 14.7563 - delta_h -113.041 kJ -V(OH)3 - V(OH)3 + 3H+ = V+3 + 3H2O - log_k 7.591 - delta_h -0 kJ -VO(OH)2 - VO(OH)2 + 2H+ = VO+2 + 2H2O - log_k 5.1506 - delta_h -0 kJ -Uraninite - UO2 + 4H+ = U+4 + 2H2O - log_k -4.6693 - delta_h -77.86 kJ -UO2(am) - UO2 + 4H+ = U+4 + 2H2O - log_k 0.934 - delta_h -109.746 kJ -UO3 - UO3 + 2H+ = UO2+2 + H2O - log_k 7.7 - delta_h -81.0299 kJ -Gummite - UO3 + 2H+ = UO2+2 + H2O - log_k 7.6718 - delta_h -81.0299 kJ -UO2(OH)2(beta) - UO2(OH)2 + 2H+ = UO2+2 + 2H2O - log_k 5.6116 - delta_h -56.7599 kJ -Schoepite - UO2(OH)2:H2O + 2H+ = UO2+2 + 3H2O - log_k 5.994 - delta_h -49.79 kJ -Be(OH)2(am) - Be(OH)2 + 2H+ = Be+2 + 2H2O - log_k 7.194 - delta_h -0 kJ -Be(OH)2(alpha) - Be(OH)2 + 2H+ = Be+2 + 2H2O - log_k 6.894 - delta_h -0 kJ -Be(OH)2(beta) - Be(OH)2 + 2H+ = Be+2 + 2H2O - log_k 6.494 - delta_h -0 kJ -Brucite - Mg(OH)2 + 2H+ = Mg+2 + 2H2O - log_k 16.844 - delta_h -113.996 kJ -Periclase - MgO + 2H+ = Mg+2 + H2O - log_k 21.5841 - delta_h -151.23 kJ -Mg(OH)2(active) - Mg(OH)2 + 2H+ = Mg+2 + 2H2O - log_k 18.794 - delta_h -0 kJ -Lime - CaO + 2H+ = Ca+2 + H2O - log_k 32.6993 - delta_h -193.91 kJ -Portlandite - Ca(OH)2 + 2H+ = Ca+2 + 2H2O - log_k 22.804 - delta_h -128.62 kJ -Ba(OH)2:8H2O - Ba(OH)2:8H2O + 2H+ = Ba+2 + 10H2O - log_k 24.394 - delta_h -54.32 kJ -Cu(SbO3)2 - Cu(SbO3)2 + 6H+ + 4e- = 2Sb(OH)3 + Cu+2 - log_k 45.2105 - delta_h -0 kJ -Arsenolite - As2O3 + 3H2O = 2H3AsO3 - log_k -1.38 - delta_h 59.9567 kJ -Claudetite - As2O3 + 3H2O = 2H3AsO3 - log_k -1.5325 - delta_h 55.6054 kJ -As2O5 - As2O5 + 3H2O = 2H3AsO4 - log_k 6.7061 - delta_h -22.64 kJ -Pb2O3 - Pb2O3 + 6H+ + 2e- = 2Pb+2 + 3H2O - log_k 61.04 - delta_h -0 kJ -Minium - Pb3O4 + 8H+ + 2e- = 3Pb+2 + 4H2O - log_k 73.5219 - delta_h -421.874 kJ -Al2O3 - Al2O3 + 6H+ = 2Al+3 + 3H2O - log_k 19.6524 - delta_h -258.59 kJ -Co3O4 - Co3O4 + 8H+ = Co+2 + 2Co+3 + 4H2O - log_k -10.4956 - delta_h -107.5 kJ -CoFe2O4 - CoFe2O4 + 8H+ = Co+2 + 2Fe+3 + 4H2O - log_k -3.5281 - delta_h -158.82 kJ -Magnetite - Fe3O4 + 8H+ = 2Fe+3 + Fe+2 + 4H2O - log_k 3.4028 - delta_h -208.526 kJ -Hercynite - FeAl2O4 + 8H+ = Fe+2 + 2Al+3 + 4H2O - log_k 22.893 - delta_h -313.92 kJ -Hematite - Fe2O3 + 6H+ = 2Fe+3 + 3H2O - log_k -1.418 - delta_h -128.987 kJ -Maghemite - Fe2O3 + 6H+ = 2Fe+3 + 3H2O - log_k 6.386 - delta_h -0 kJ -Lepidocrocite - FeOOH + 3H+ = Fe+3 + 2H2O - log_k 1.371 - delta_h -0 kJ -Hausmannite - Mn3O4 + 8H+ + 2e- = 3Mn+2 + 4H2O - log_k 61.03 - delta_h -421 kJ -Bixbyite - Mn2O3 + 6H+ = 2Mn+3 + 3H2O - log_k -0.6445 - delta_h -124.49 kJ -Cr2O3 - Cr2O3 + H2O + 2H+ = 2Cr(OH)2+ - log_k -2.3576 - delta_h -50.731 kJ -#V2O3 -# V2O3 + 3H+ = V+3 + 1.5H2O -# log_k 4.9 -# delta_h -82.5085 kJ -V3O5 - V3O5 + 4H+ = 3VO+2 + 2H2O + 2e- - log_k 1.8361 - delta_h -98.46 kJ -#V2O4 -# V2O4 + 2H+ = VO+2 + H2O -# log_k 4.27 -# delta_h -58.8689 kJ -V4O7 - V4O7 + 6H+ = 4VO+2 + 3H2O + 2e- - log_k 7.1865 - delta_h -163.89 kJ -V6O13 - V6O13 + 2H+ = 6VO2+ + H2O + 4e- - log_k -60.86 - delta_h 271.5 kJ -V2O5 - V2O5 + 2H+ = 2VO2+ + H2O - log_k -1.36 - delta_h 34 kJ -U4O9 - U4O9 + 18H+ + 2e- = 4U+4 + 9H2O - log_k -3.0198 - delta_h -426.87 kJ -U3O8 - U3O8 + 16H+ + 4e- = 3U+4 + 8H2O - log_k 21.0834 - delta_h -485.44 kJ -Spinel - MgAl2O4 + 8H+ = Mg+2 + 2Al+3 + 4H2O - log_k 36.8476 - delta_h -388.012 kJ -Magnesioferrite - Fe2MgO4 + 8H+ = Mg+2 + 2Fe+3 + 4H2O - log_k 16.8597 - delta_h -278.92 kJ -Natron - Na2CO3:10H2O = 2Na+ + CO3-2 + 10H2O - log_k -1.311 - delta_h 65.8771 kJ -Cuprousferrite - CuFeO2 + 4H+ = Cu+ + Fe+3 + 2H2O - log_k -8.9171 - delta_h -15.89 kJ -Cupricferrite - CuFe2O4 + 8H+ = Cu+2 + 2Fe+3 + 4H2O - log_k 5.9882 - delta_h -210.21 kJ -FeCr2O4 - FeCr2O4 + 4H+ = 2Cr(OH)2+ + Fe+2 - log_k 7.2003 - delta_h -140.4 kJ -MgCr2O4 - MgCr2O4 + 4H+ = 2Cr(OH)2+ + Mg+2 - log_k 16.2007 - delta_h -179.4 kJ -SbF3 - SbF3 + 3H2O = Sb(OH)3 + 3H+ + 3F- - log_k -10.2251 - delta_h -6.7279 kJ -PbF2 - PbF2 = Pb+2 + 2F- - log_k -7.44 - delta_h 20 kJ -ZnF2 - ZnF2 = Zn+2 + 2F- - log_k -0.5343 - delta_h -59.69 kJ -CdF2 - CdF2 = Cd+2 + 2F- - log_k -1.2124 - delta_h -46.22 kJ -Hg2F2 - Hg2F2 = Hg2+2 + 2F- - log_k -10.3623 - delta_h -18.486 kJ -CuF - CuF = Cu+ + F- - log_k -4.9056 - delta_h 16.648 kJ -CuF2 - CuF2 = Cu+2 + 2F- - log_k 1.115 - delta_h -66.901 kJ -CuF2:2H2O - CuF2:2H2O = Cu+2 + 2F- + 2H2O - log_k -4.55 - delta_h -15.2716 kJ -AgF:4H2O - AgF:4H2O = Ag+ + F- + 4H2O - log_k 1.0491 - delta_h 15.4202 kJ -CoF2 - CoF2 = Co+2 + 2F- - log_k -1.5969 - delta_h -57.368 kJ -CoF3 - CoF3 = Co+3 + 3F- - log_k -1.4581 - delta_h -123.692 kJ -CrF3 - CrF3 + 2H2O = Cr(OH)2+ + 3F- + 2H+ - log_k -11.3367 - delta_h -23.3901 kJ -VF4 - VF4 + H2O = VO+2 + 4F- + 2H+ - log_k 14.93 - delta_h -199.117 kJ -UF4 - UF4 = U+4 + 4F- - log_k -29.5371 - delta_h -79.0776 kJ -UF4:2.5H2O - UF4:2.5H2O = U+4 + 4F- + 2.5H2O - log_k -32.7179 - delta_h 24.325 kJ -MgF2 - MgF2 = Mg+2 + 2F- - log_k -8.13 - delta_h -8 kJ -Fluorite - CaF2 = Ca+2 + 2F- - log_k -10.5 - delta_h 8 kJ -SrF2 - SrF2 = Sr+2 + 2F- - log_k -8.58 - delta_h 4 kJ -BaF2 - BaF2 = Ba+2 + 2F- - log_k -5.82 - delta_h 4 kJ -Cryolite - Na3AlF6 = 3Na+ + Al+3 + 6F- - log_k -33.84 - delta_h 38 kJ -SbCl3 - SbCl3 + 3H2O = Sb(OH)3 + 3Cl- + 3H+ - log_k 0.5719 - delta_h -35.18 kJ -SnCl2 - SnCl2 + 2H2O = Sn(OH)2 + 2H+ + 2Cl- - log_k -9.2752 - delta_h -0 kJ -Cotunnite - PbCl2 = Pb+2 + 2Cl- - log_k -4.78 - delta_h 26.166 kJ -Matlockite - PbClF = Pb+2 + Cl- + F- - log_k -8.9733 - delta_h 33.19 kJ -Phosgenite - PbCl2:PbCO3 = 2Pb+2 + 2Cl- + CO3-2 - log_k -19.81 - delta_h -0 kJ -Laurionite - PbOHCl + H+ = Pb+2 + Cl- + H2O - log_k 0.623 - delta_h -0 kJ -Pb2(OH)3Cl - Pb2(OH)3Cl + 3H+ = 2Pb+2 + 3H2O + Cl- - log_k 8.793 - delta_h -0 kJ -TlCl - TlCl = Tl+ + Cl- - log_k -3.74 - delta_h 41 kJ -ZnCl2 - ZnCl2 = Zn+2 + 2Cl- - log_k 7.05 - delta_h -72.5 kJ -Zn2(OH)3Cl - Zn2(OH)3Cl + 3H+ = 2Zn+2 + 3H2O + Cl- - log_k 15.191 - delta_h -0 kJ -Zn5(OH)8Cl2 - Zn5(OH)8Cl2 + 8H+ = 5Zn+2 + 8H2O + 2Cl- - log_k 38.5 - delta_h -0 kJ -CdCl2 - CdCl2 = Cd+2 + 2Cl- - log_k -0.6588 - delta_h -18.58 kJ -CdCl2:1H2O - CdCl2:1H2O = Cd+2 + 2Cl- + H2O - log_k -1.6932 - delta_h -7.47 kJ -CdCl2:2.5H2O - CdCl2:2.5H2O = Cd+2 + 2Cl- + 2.5H2O - log_k -1.913 - delta_h 7.2849 kJ -CdOHCl - CdOHCl + H+ = Cd+2 + H2O + Cl- - log_k 3.5373 - delta_h -30.93 kJ -Calomel - Hg2Cl2 = Hg2+2 + 2Cl- - log_k -17.91 - delta_h 92 kJ -HgCl2 - HgCl2 + 2H2O = Hg(OH)2 + 2Cl- + 2H+ - log_k -21.2621 - delta_h 107.82 kJ -Nantokite - CuCl = Cu+ + Cl- - log_k -6.73 - delta_h 42.662 kJ -Melanothallite - CuCl2 = Cu+2 + 2Cl- - log_k 6.2572 - delta_h -63.407 kJ -Atacamite - Cu2(OH)3Cl + 3H+ = 2Cu+2 + 3H2O + Cl- - log_k 7.391 - delta_h -93.43 kJ -Cerargyrite - AgCl = Ag+ + Cl- - log_k -9.75 - delta_h 65.2 kJ -CoCl2 - CoCl2 = Co+2 + 2Cl- - log_k 8.2672 - delta_h -79.815 kJ -CoCl2:6H2O - CoCl2:6H2O = Co+2 + 2Cl- + 6H2O - log_k 2.5365 - delta_h 8.0598 kJ -(Co(NH3)6)Cl3 - (Co(NH3)6)Cl3 + 6H+ = Co+3 + 6NH4+ + 3Cl- - log_k 20.0317 - delta_h -33.1 kJ -(Co(NH3)5OH2)Cl3 - (Co(NH3)5OH2)Cl3 + 5H+ = Co+3 + 5NH4+ + 3Cl- + H2O - log_k 11.7351 - delta_h -25.37 kJ -(Co(NH3)5Cl)Cl2 - (Co(NH3)5Cl)Cl2 + 5H+ = Co+3 + 5NH4+ + 3Cl- - log_k 4.5102 - delta_h -10.74 kJ -Fe(OH)2.7Cl.3 - Fe(OH)2.7Cl.3 + 2.7H+ = Fe+3 + 2.7H2O + 0.3Cl- - log_k -3.04 - delta_h -0 kJ -MnCl2:4H2O - MnCl2:4H2O = Mn+2 + 2Cl- + 4H2O - log_k 2.7151 - delta_h -10.83 kJ -CrCl2 - CrCl2 = Cr+2 + 2Cl- - log_k 14.0917 - delta_h -110.76 kJ -CrCl3 - CrCl3 + 2H2O = Cr(OH)2+ + 3Cl- + 2H+ - log_k 15.1145 - delta_h -121.08 kJ -VCl2 - VCl2 = V+3 + 2Cl- + e- - log_k 18.8744 - delta_h -141.16 kJ -VCl3 - VCl3 = V+3 + 3Cl- - log_k 23.4326 - delta_h -179.54 kJ -VOCl - VOCl + 2H+ = V+3 + Cl- + H2O - log_k 11.1524 - delta_h -104.91 kJ -VOCl2 - VOCl2 = VO+2 + 2Cl- - log_k 12.7603 - delta_h -117.76 kJ -VO2Cl - VO2Cl = VO2+ + Cl- - log_k 2.8413 - delta_h -40.28 kJ -Halite - NaCl = Na+ + Cl- - log_k 1.6025 - delta_h 3.7 kJ -SbBr3 - SbBr3 + 3H2O = Sb(OH)3 + 3Br- + 3H+ - log_k 0.9689 - delta_h -20.94 kJ -SnBr2 - SnBr2 + 2H2O = Sn(OH)2 + 2H+ + 2Br- - log_k -9.5443 - delta_h -0 kJ -SnBr4 - SnBr4 + 6H2O = Sn(OH)6-2 + 6H+ + 4Br- - log_k -28.8468 - delta_h -0 kJ -PbBr2 - PbBr2 = Pb+2 + 2Br- - log_k -5.3 - delta_h 35.499 kJ -PbBrF - PbBrF = Pb+2 + Br- + F- - log_k -8.49 - delta_h -0 kJ -TlBr - TlBr = Tl+ + Br- - log_k -5.44 - delta_h 54 kJ -ZnBr2:2H2O - ZnBr2:2H2O = Zn+2 + 2Br- + 2H2O - log_k 5.2005 - delta_h -30.67 kJ -CdBr2:4H2O - CdBr2:4H2O = Cd+2 + 2Br- + 4H2O - log_k -2.425 - delta_h 30.5001 kJ -Hg2Br2 - Hg2Br2 = Hg2+2 + 2Br- - log_k -22.25 - delta_h 133 kJ -HgBr2 - HgBr2 + 2H2O = Hg(OH)2 + 2Br- + 2H+ - log_k -25.2734 - delta_h 138.492 kJ -CuBr - CuBr = Cu+ + Br- - log_k -8.3 - delta_h 54.86 kJ -Cu2(OH)3Br - Cu2(OH)3Br + 3H+ = 2Cu+2 + 3H2O + Br- - log_k 7.9085 - delta_h -93.43 kJ -Bromyrite - AgBr = Ag+ + Br- - log_k -12.3 - delta_h 84.5 kJ -(Co(NH3)6)Br3 - (Co(NH3)6)Br3 + 6H+ = Co+3 + 6NH4+ + 3Br- - log_k 18.3142 - delta_h -21.1899 kJ -(Co(NH3)5Cl)Br2 - (Co(NH3)5Cl)Br2 + 5H+ = Co+3 + 5NH4+ + Cl- + 2Br- - log_k 5.0295 - delta_h -6.4 kJ -CrBr3 - CrBr3 + 2H2O = Cr(OH)2+ + 3Br- + 2H+ - log_k 19.9086 - delta_h -141.323 kJ -AsI3 - AsI3 + 3H2O = H3AsO3 + 3I- + 3H+ - log_k 4.2307 - delta_h 3.15 kJ -SbI3 - SbI3 + 3H2O = Sb(OH)3 + 3H+ + 3I- - log_k -0.538 - delta_h 13.5896 kJ -PbI2 - PbI2 = Pb+2 + 2I- - log_k -8.1 - delta_h 62 kJ -TlI - TlI = Tl+ + I- - log_k -7.23 - delta_h 75 kJ -ZnI2 - ZnI2 = Zn+2 + 2I- - log_k 7.3055 - delta_h -58.92 kJ -CdI2 - CdI2 = Cd+2 + 2I- - log_k -3.5389 - delta_h 13.82 kJ -Hg2I2 - Hg2I2 = Hg2+2 + 2I- - log_k -28.34 - delta_h 163 kJ -Coccinite - HgI2 + 2H2O = Hg(OH)2 + 2H+ + 2I- - log_k -34.9525 - delta_h 210.72 kJ -HgI2:2NH3 - HgI2:2NH3 + 2H2O = Hg(OH)2 + 2I- + 2NH4+ - log_k -16.2293 - delta_h 132.18 kJ -HgI2:6NH3 - HgI2:6NH3 + 2H2O + 4H+ = Hg(OH)2 + 2I- + 6NH4+ - log_k 33.7335 - delta_h -90.3599 kJ -CuI - CuI = Cu+ + I- - log_k -12 - delta_h 82.69 kJ -Iodyrite - AgI = Ag+ + I- - log_k -16.08 - delta_h 110 kJ -(Co(NH3)6)I3 - (Co(NH3)6)I3 + 6H+ = Co+3 + 6NH4+ + 3I- - log_k 16.5831 - delta_h -9.6999 kJ -(Co(NH3)5Cl)I2 - (Co(NH3)5Cl)I2 + 5H+ = Co+3 + 5NH4+ + Cl- + 2I- - log_k 5.5981 - delta_h 0.66 kJ -CrI3 - CrI3 + 2H2O = Cr(OH)2+ + 3I- + 2H+ - log_k 20.4767 - delta_h -134.419 kJ -Cerrusite - PbCO3 = Pb+2 + CO3-2 - log_k -13.13 - delta_h 24.79 kJ -Pb2OCO3 - Pb2OCO3 + 2H+ = 2Pb+2 + H2O + CO3-2 - log_k -0.5578 - delta_h -40.8199 kJ -Pb3O2CO3 - Pb3O2CO3 + 4H+ = 3Pb+2 + CO3-2 + 2H2O - log_k 11.02 - delta_h -110.583 kJ -Hydrocerrusite - Pb3(OH)2(CO3)2 + 2H+ = 3Pb+2 + 2H2O + 2CO3-2 - log_k -18.7705 - delta_h -0 kJ -Pb10(OH)6O(CO3)6 - Pb10(OH)6O(CO3)6 + 8H+ = 10Pb+2 + 6CO3-2 + 7H2O - log_k -8.76 - delta_h -0 kJ -Tl2CO3 - Tl2CO3 = 2Tl+ + CO3-2 - log_k -3.8367 - delta_h 35.49 kJ -Smithsonite - ZnCO3 = Zn+2 + CO3-2 - log_k -10 - delta_h -15.84 kJ -ZnCO3:1H2O - ZnCO3:1H2O = Zn+2 + CO3-2 + H2O - log_k -10.26 - delta_h -0 kJ -Otavite - CdCO3 = Cd+2 + CO3-2 - log_k -12 - delta_h -0.55 kJ -Hg2CO3 - Hg2CO3 = Hg2+2 + CO3-2 - log_k -16.05 - delta_h 45.14 kJ -Hg3O2CO3 - Hg3O2CO3 + 4H2O = 3Hg(OH)2 + 2H+ + CO3-2 - log_k -29.682 - delta_h -0 kJ -CuCO3 - CuCO3 = Cu+2 + CO3-2 - log_k -11.5 - delta_h -0 kJ -Malachite - Cu2(OH)2CO3 + 2H+ = 2Cu+2 + 2H2O + CO3-2 - log_k -5.306 - delta_h 76.38 kJ -Azurite - Cu3(OH)2(CO3)2 + 2H+ = 3Cu+2 + 2H2O + 2CO3-2 - log_k -16.906 - delta_h -95.22 kJ -Ag2CO3 - Ag2CO3 = 2Ag+ + CO3-2 - log_k -11.09 - delta_h 42.15 kJ -NiCO3 - NiCO3 = Ni+2 + CO3-2 - log_k -6.87 - delta_h -41.589 kJ -CoCO3 - CoCO3 = Co+2 + CO3-2 - log_k -9.98 - delta_h -12.7612 kJ -Siderite - FeCO3 = Fe+2 + CO3-2 - log_k -10.24 - delta_h -16 kJ -Rhodochrosite - MnCO3 = Mn+2 + CO3-2 - log_k -10.58 - delta_h -1.88 kJ -Rutherfordine - UO2CO3 = UO2+2 + CO3-2 - log_k -14.5 - delta_h -3.03 kJ -Artinite - MgCO3:Mg(OH)2:3H2O + 2H+ = 2Mg+2 + CO3-2 + 5H2O - log_k 9.6 - delta_h -120.257 kJ -Hydromagnesite - Mg5(CO3)4(OH)2:4H2O + 2H+ = 5Mg+2 + 4CO3-2 + 6H2O - log_k -8.766 - delta_h -218.447 kJ -Magnesite - MgCO3 = Mg+2 + CO3-2 - log_k -7.46 - delta_h 20 kJ -Nesquehonite - MgCO3:3H2O = Mg+2 + CO3-2 + 3H2O - log_k -4.67 - delta_h -24.2212 kJ -Aragonite - CaCO3 = Ca+2 + CO3-2 - log_k -8.3 - delta_h -12 kJ -Calcite - CaCO3 = Ca+2 + CO3-2 - log_k -8.48 - delta_h -8 kJ -Dolomite(ordered) - CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2 - log_k -17.09 - delta_h -39.5 kJ -Dolomite(disordered) - CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2 - log_k -16.54 - delta_h -46.4 kJ -Huntite - CaMg3(CO3)4 = 3Mg+2 + Ca+2 + 4CO3-2 - log_k -29.968 - delta_h -107.78 kJ -Strontianite - SrCO3 = Sr+2 + CO3-2 - log_k -9.27 - delta_h -0 kJ -Witherite - BaCO3 = Ba+2 + CO3-2 - log_k -8.57 - delta_h 4 kJ -Thermonatrite - Na2CO3:H2O = 2Na+ + CO3-2 + H2O - log_k 0.637 - delta_h -10.4799 kJ -TlNO3 - TlNO3 = Tl+ + NO3- - log_k -1.6127 - delta_h 42.44 kJ -Zn(NO3)2:6H2O - Zn(NO3)2:6H2O = Zn+2 + 2NO3- + 6H2O - log_k 3.3153 - delta_h 24.5698 kJ -Cu2(OH)3NO3 - Cu2(OH)3NO3 + 3H+ = 2Cu+2 + 3H2O + NO3- - log_k 9.251 - delta_h -72.5924 kJ -(Co(NH3)6)(NO3)3 - (Co(NH3)6)(NO3)3 + 6H+ = Co+3 + 6NH4+ + 3NO3- - log_k 17.9343 - delta_h 1.59 kJ -(Co(NH3)5Cl)(NO3)2 - (Co(NH3)5Cl)(NO3)2 + 5H+ = Co+3 + 5NH4+ + Cl- + 2NO3- - log_k 6.2887 - delta_h 6.4199 kJ -UO2(NO3)2 - UO2(NO3)2 = UO2+2 + 2NO3- - log_k 12.1476 - delta_h -83.3999 kJ -UO2(NO3)2:2H2O - UO2(NO3)2:2H2O = UO2+2 + 2NO3- + 2H2O - log_k 4.851 - delta_h -25.355 kJ -UO2(NO3)2:3H2O - UO2(NO3)2:3H2O = UO2+2 + 2NO3- + 3H2O - log_k 3.39 - delta_h -9.1599 kJ -UO2(NO3)2:6H2O - UO2(NO3)2:6H2O = UO2+2 + 2NO3- + 6H2O - log_k 2.0464 - delta_h 20.8201 kJ -Pb(BO2)2 - Pb(BO2)2 + 2H2O + 2H+ = Pb+2 + 2H3BO3 - log_k 6.5192 - delta_h -15.6119 kJ -Zn(BO2)2 - Zn(BO2)2 + 2H2O + 2H+ = Zn+2 + 2H3BO3 - log_k 8.29 - delta_h -0 kJ -Cd(BO2)2 - Cd(BO2)2 + 2H2O + 2H+ = Cd+2 + 2H3BO3 - log_k 9.84 - delta_h -0 kJ -Co(BO2)2 - Co(BO2)2 + 2H2O + 2H+ = Co+2 + 2H3BO3 - log_k 27.0703 - delta_h -0 kJ -SnSO4 - SnSO4 + 2H2O = Sn(OH)2 + 2H+ + SO4-2 - log_k -56.9747 - delta_h -0 kJ -Sn(SO4)2 - Sn(SO4)2 + 6H2O = Sn(OH)6-2 + 6H+ + 2SO4-2 - log_k -15.2123 - delta_h -0 kJ -Larnakite - PbO:PbSO4 + 2H+ = 2Pb+2 + SO4-2 + H2O - log_k -0.4344 - delta_h -21.83 kJ -Pb3O2SO4 - Pb3O2SO4 + 4H+ = 3Pb+2 + SO4-2 + 2H2O - log_k 10.6864 - delta_h -79.14 kJ -Pb4O3SO4 - Pb4O3SO4 + 6H+ = 4Pb+2 + SO4-2 + 3H2O - log_k 21.8772 - delta_h -136.45 kJ -Anglesite - PbSO4 = Pb+2 + SO4-2 - log_k -7.79 - delta_h 12 kJ -Pb4(OH)6SO4 - Pb4(OH)6SO4 + 6H+ = 4Pb+2 + SO4-2 + 6H2O - log_k 21.1 - delta_h -0 kJ -AlOHSO4 - AlOHSO4 + H+ = Al+3 + SO4-2 + H2O - log_k -3.23 - delta_h -0 kJ -Al4(OH)10SO4 - Al4(OH)10SO4 + 10H+ = 4Al+3 + SO4-2 + 10H2O - log_k 22.7 - delta_h -0 kJ -Tl2SO4 - Tl2SO4 = 2Tl+ + SO4-2 - log_k -3.7868 - delta_h 33.1799 kJ -Zn2(OH)2SO4 - Zn2(OH)2SO4 + 2H+ = 2Zn+2 + 2H2O + SO4-2 - log_k 7.5 - delta_h -0 kJ -Zn4(OH)6SO4 - Zn4(OH)6SO4 + 6H+ = 4Zn+2 + 6H2O + SO4-2 - log_k 28.4 - delta_h -0 kJ -Zn3O(SO4)2 - Zn3O(SO4)2 + 2H+ = 3Zn+2 + 2SO4-2 + H2O - log_k 18.9135 - delta_h -258.08 kJ -Zincosite - ZnSO4 = Zn+2 + SO4-2 - log_k 3.9297 - delta_h -82.586 kJ -ZnSO4:1H2O - ZnSO4:1H2O = Zn+2 + SO4-2 + H2O - log_k -0.638 - delta_h -44.0699 kJ -Bianchite - ZnSO4:6H2O = Zn+2 + SO4-2 + 6H2O - log_k -1.765 - delta_h -0.6694 kJ -Goslarite - ZnSO4:7H2O = Zn+2 + SO4-2 + 7H2O - log_k -2.0112 - delta_h 14.21 kJ -Cd3(OH)4SO4 - Cd3(OH)4SO4 + 4H+ = 3Cd+2 + 4H2O + SO4-2 - log_k 22.56 - delta_h -0 kJ -Cd3(OH)2(SO4)2 - Cd3(OH)2(SO4)2 + 2H+ = 3Cd+2 + 2H2O + 2SO4-2 - log_k 6.71 - delta_h -0 kJ -Cd4(OH)6SO4 - Cd4(OH)6SO4 + 6H+ = 4Cd+2 + 6H2O + SO4-2 - log_k 28.4 - delta_h -0 kJ -CdSO4 - CdSO4 = Cd+2 + SO4-2 - log_k -0.1722 - delta_h -51.98 kJ -CdSO4:1H2O - CdSO4:1H2O = Cd+2 + SO4-2 + H2O - log_k -1.7261 - delta_h -31.5399 kJ -CdSO4:2.67H2O - CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67H2O - log_k -1.873 - delta_h -17.9912 kJ -Hg2SO4 - Hg2SO4 = Hg2+2 + SO4-2 - log_k -6.13 - delta_h 5.4 kJ -HgSO4 - HgSO4 + 2H2O = Hg(OH)2 + SO4-2 + 2H+ - log_k -9.4189 - delta_h 14.6858 kJ -Cu2SO4 - Cu2SO4 = 2Cu+ + SO4-2 - log_k -1.95 - delta_h -19.079 kJ -Antlerite - Cu3(OH)4SO4 + 4H+ = 3Cu+2 + 4H2O + SO4-2 - log_k 8.788 - delta_h -0 kJ -Brochantite - Cu4(OH)6SO4 + 6H+ = 4Cu+2 + 6H2O + SO4-2 - log_k 15.222 - delta_h -202.86 kJ -Langite - Cu4(OH)6SO4:H2O + 6H+ = 4Cu+2 + 7H2O + SO4-2 - log_k 17.4886 - delta_h -165.55 kJ -CuOCuSO4 - CuOCuSO4 + 2H+ = 2Cu+2 + H2O + SO4-2 - log_k 10.3032 - delta_h -137.777 kJ -CuSO4 - CuSO4 = Cu+2 + SO4-2 - log_k 2.9395 - delta_h -73.04 kJ -Chalcanthite - CuSO4:5H2O = Cu+2 + SO4-2 + 5H2O - log_k -2.64 - delta_h 6.025 kJ -Ag2SO4 - Ag2SO4 = 2Ag+ + SO4-2 - log_k -4.82 - delta_h 17 kJ -Ni4(OH)6SO4 - Ni4(OH)6SO4 + 6H+ = 4Ni+2 + SO4-2 + 6H2O - log_k 32 - delta_h -0 kJ -Retgersite - NiSO4:6H2O = Ni+2 + SO4-2 + 6H2O - log_k -2.04 - delta_h 4.6024 kJ -Morenosite - NiSO4:7H2O = Ni+2 + SO4-2 + 7H2O - log_k -2.1449 - delta_h 12.1802 kJ -CoSO4 - CoSO4 = Co+2 + SO4-2 - log_k 2.8024 - delta_h -79.277 kJ -CoSO4:6H2O - CoSO4:6H2O = Co+2 + SO4-2 + 6H2O - log_k -2.4726 - delta_h 1.0801 kJ -Melanterite - FeSO4:7H2O = Fe+2 + SO4-2 + 7H2O - log_k -2.209 - delta_h 20.5 kJ -Fe2(SO4)3 - Fe2(SO4)3 = 2Fe+3 + 3SO4-2 - log_k -3.7343 - delta_h -242.028 kJ -H-Jarosite - (H3O)Fe3(SO4)2(OH)6 + 5H+ = 3Fe+3 + 2SO4-2 + 7H2O - log_k -12.1 - delta_h -230.748 kJ -Na-Jarosite - NaFe3(SO4)2(OH)6 + 6H+ = Na+ + 3Fe+3 + 2SO4-2 + 6H2O - log_k -11.2 - delta_h -151.377 kJ -K-Jarosite - KFe3(SO4)2(OH)6 + 6H+ = K+ + 3Fe+3 + 2SO4-2 + 6H2O - log_k -14.8 - delta_h -130.875 kJ -MnSO4 - MnSO4 = Mn+2 + SO4-2 - log_k 2.5831 - delta_h -64.8401 kJ -Mn2(SO4)3 - Mn2(SO4)3 = 2Mn+3 + 3SO4-2 - log_k -5.711 - delta_h -163.427 kJ -VOSO4 - VOSO4 = VO+2 + SO4-2 - log_k 3.6097 - delta_h -86.7401 kJ -Epsomite - MgSO4:7H2O = Mg+2 + SO4-2 + 7H2O - log_k -2.1265 - delta_h 11.5601 kJ -Anhydrite - CaSO4 = Ca+2 + SO4-2 - log_k -4.36 - delta_h -7.2 kJ -Gypsum - CaSO4:2H2O = Ca+2 + SO4-2 + 2H2O - log_k -4.61 - delta_h 1 kJ -Celestite - SrSO4 = Sr+2 + SO4-2 - log_k -6.62 - delta_h 2 kJ -Barite - BaSO4 = Ba+2 + SO4-2 - log_k -9.98 - delta_h 23 kJ -Mirabilite - Na2SO4:10H2O = 2Na+ + SO4-2 + 10H2O - log_k -1.114 - delta_h 79.4416 kJ -Thenardite - Na2SO4 = 2Na+ + SO4-2 - log_k 0.3217 - delta_h -9.121 kJ -K-Alum - KAl(SO4)2:12H2O = K+ + Al+3 + 2SO4-2 + 12H2O - log_k -5.17 - delta_h 30.2085 kJ -Alunite - KAl3(SO4)2(OH)6 + 6H+ = K+ + 3Al+3 + 2SO4-2 + 6H2O - log_k -1.4 - delta_h -210 kJ -(NH4)2CrO4 - (NH4)2CrO4 = CrO4-2 + 2NH4+ - log_k 0.4046 - delta_h 9.163 kJ -PbCrO4 - PbCrO4 = Pb+2 + CrO4-2 - log_k -12.6 - delta_h 44.18 kJ -Tl2CrO4 - Tl2CrO4 = 2Tl+ + CrO4-2 - log_k -12.01 - delta_h 74.27 kJ -Hg2CrO4 - Hg2CrO4 = Hg2+2 + CrO4-2 - log_k -8.7 - delta_h -0 kJ -CuCrO4 - CuCrO4 = Cu+2 + CrO4-2 - log_k -5.44 - delta_h -0 kJ -Ag2CrO4 - Ag2CrO4 = 2Ag+ + CrO4-2 - log_k -11.59 - delta_h 62 kJ -MgCrO4 - MgCrO4 = CrO4-2 + Mg+2 - log_k 5.3801 - delta_h -88.9518 kJ -CaCrO4 - CaCrO4 = Ca+2 + CrO4-2 - log_k -2.2657 - delta_h -26.945 kJ -SrCrO4 - SrCrO4 = Sr+2 + CrO4-2 - log_k -4.65 - delta_h -10.1253 kJ -BaCrO4 - BaCrO4 = Ba+2 + CrO4-2 - log_k -9.67 - delta_h 33 kJ -Li2CrO4 - Li2CrO4 = CrO4-2 + 2Li+ - log_k 4.8568 - delta_h -45.2792 kJ -Na2CrO4 - Na2CrO4 = CrO4-2 + 2Na+ - log_k 2.9302 - delta_h -19.6301 kJ -Na2Cr2O7 - Na2Cr2O7 + H2O = 2CrO4-2 + 2Na+ + 2H+ - log_k -9.8953 - delta_h 22.1961 kJ -K2CrO4 - K2CrO4 = CrO4-2 + 2K+ - log_k -0.5134 - delta_h 18.2699 kJ -K2Cr2O7 - K2Cr2O7 + H2O = 2CrO4-2 + 2K+ + 2H+ - log_k -17.2424 - delta_h 80.7499 kJ -Hg2SeO3 - Hg2SeO3 + H+ = Hg2+2 + HSeO3- - log_k -4.657 - delta_h -0 kJ -HgSeO3 - HgSeO3 + 2H2O = Hg(OH)2 + H+ + HSeO3- - log_k -12.43 - delta_h -0 kJ -Ag2SeO3 - Ag2SeO3 + H+ = 2Ag+ + HSeO3- - log_k -7.15 - delta_h 39.68 kJ -CuSeO3:2H2O - CuSeO3:2H2O + H+ = Cu+2 + HSeO3- + 2H2O - log_k 0.5116 - delta_h -36.861 kJ -NiSeO3:2H2O - NiSeO3:2H2O + H+ = HSeO3- + Ni+2 + 2H2O - log_k 2.8147 - delta_h -31.0034 kJ -CoSeO3 - CoSeO3 + H+ = Co+2 + HSeO3- - log_k 1.32 - delta_h -0 kJ -Fe2(SeO3)3:2H2O - Fe2(SeO3)3:2H2O + 3H+ = 3HSeO3- + 2Fe+3 + 2H2O - log_k -20.6262 - delta_h -0 kJ -Fe2(OH)4SeO3 - Fe2(OH)4SeO3 + 5H+ = HSeO3- + 2Fe+3 + 4H2O - log_k 1.5539 - delta_h -0 kJ -MnSeO3 - MnSeO3 + H+ = Mn+2 + HSeO3- - log_k 1.13 - delta_h -0 kJ -MnSeO3:2H2O - MnSeO3:2H2O + H+ = HSeO3- + Mn+2 + 2H2O - log_k 0.9822 - delta_h 8.4935 kJ -MgSeO3:6H2O - MgSeO3:6H2O + H+ = Mg+2 + HSeO3- + 6H2O - log_k 3.0554 - delta_h 5.23 kJ -CaSeO3:2H2O - CaSeO3:2H2O + H+ = HSeO3- + Ca+2 + 2H2O - log_k 2.8139 - delta_h -19.4556 kJ -SrSeO3 - SrSeO3 + H+ = Sr+2 + HSeO3- - log_k 2.3 - delta_h -0 kJ -BaSeO3 - BaSeO3 + H+ = Ba+2 + HSeO3- - log_k 1.83 - delta_h 11.98 kJ -Na2SeO3:5H2O - Na2SeO3:5H2O + H+ = 2Na+ + HSeO3- + 5H2O - log_k 10.3 - delta_h -0 kJ -PbSeO4 - PbSeO4 = Pb+2 + SeO4-2 - log_k -6.84 - delta_h 15 kJ -Tl2SeO4 - Tl2SeO4 = 2Tl+ + SeO4-2 - log_k -4.1 - delta_h 43 kJ -ZnSeO4:6H2O - ZnSeO4:6H2O = Zn+2 + SeO4-2 + 6H2O - log_k -1.52 - delta_h -0 kJ -CdSeO4:2H2O - CdSeO4:2H2O = Cd+2 + SeO4-2 + 2H2O - log_k -1.85 - delta_h -0 kJ -Ag2SeO4 - Ag2SeO4 = 2Ag+ + SeO4-2 - log_k -8.91 - delta_h -43.5 kJ -CuSeO4:5H2O - CuSeO4:5H2O = Cu+2 + SeO4-2 + 5H2O - log_k -2.44 - delta_h -0 kJ -NiSeO4:6H2O - NiSeO4:6H2O = Ni+2 + SeO4-2 + 6H2O - log_k -1.52 - delta_h -0 kJ -CoSeO4:6H2O - CoSeO4:6H2O = Co+2 + SeO4-2 + 6H2O - log_k -1.53 - delta_h -0 kJ -MnSeO4:5H2O - MnSeO4:5H2O = Mn+2 + SeO4-2 + 5H2O - log_k -2.05 - delta_h -0 kJ -UO2SeO4:4H2O - UO2SeO4:4H2O = UO2+2 + SeO4-2 + 4H2O - log_k -2.25 - delta_h -0 kJ -MgSeO4:6H2O - MgSeO4:6H2O = Mg+2 + SeO4-2 + 6H2O - log_k -1.2 - delta_h -0 kJ -CaSeO4:2H2O - CaSeO4:2H2O = Ca+2 + SeO4-2 + 2H2O - log_k -3.02 - delta_h -8.3 kJ -SrSeO4 - SrSeO4 = Sr+2 + SeO4-2 - log_k -4.4 - delta_h 0.4 kJ -BaSeO4 - BaSeO4 = Ba+2 + SeO4-2 - log_k -7.46 - delta_h 22 kJ -BeSeO4:4H2O - BeSeO4:4H2O = Be+2 + SeO4-2 + 4H2O - log_k -2.94 - delta_h -0 kJ -Na2SeO4 - Na2SeO4 = 2Na+ + SeO4-2 - log_k 1.28 - delta_h -0 kJ -K2SeO4 - K2SeO4 = 2K+ + SeO4-2 - log_k -0.73 - delta_h -0 kJ -(NH4)2SeO4 - (NH4)2SeO4 = 2NH4+ + SeO4-2 - log_k 0.45 - delta_h -0 kJ -H2MoO4 - H2MoO4 = MoO4-2 + 2H+ - log_k -12.8765 - delta_h 49 kJ -PbMoO4 - PbMoO4 = Pb+2 + MoO4-2 - log_k -15.62 - delta_h 53.93 kJ -Al2(MoO4)3 - Al2(MoO4)3 = 3MoO4-2 + 2Al+3 - log_k 2.3675 - delta_h -260.8 kJ -Tl2MoO4 - Tl2MoO4 = MoO4-2 + 2Tl+ - log_k -7.9887 - delta_h -0 kJ -ZnMoO4 - ZnMoO4 = MoO4-2 + Zn+2 - log_k -10.1254 - delta_h -10.6901 kJ -CdMoO4 - CdMoO4 = MoO4-2 + Cd+2 - log_k -14.1497 - delta_h 19.48 kJ -CuMoO4 - CuMoO4 = MoO4-2 + Cu+2 - log_k -13.0762 - delta_h 12.2 kJ -Ag2MoO4 - Ag2MoO4 = 2Ag+ + MoO4-2 - log_k -11.55 - delta_h 52.7 kJ -NiMoO4 - NiMoO4 = MoO4-2 + Ni+2 - log_k -11.1421 - delta_h 1.3 kJ -CoMoO4 - CoMoO4 = MoO4-2 + Co+2 - log_k -7.7609 - delta_h -23.3999 kJ -FeMoO4 - FeMoO4 = MoO4-2 + Fe+2 - log_k -10.091 - delta_h -11.1 kJ -BeMoO4 - BeMoO4 = MoO4-2 + Be+2 - log_k -1.7817 - delta_h -56.4 kJ -MgMoO4 - MgMoO4 = Mg+2 + MoO4-2 - log_k -1.85 - delta_h -0 kJ -CaMoO4 - CaMoO4 = Ca+2 + MoO4-2 - log_k -7.95 - delta_h -2 kJ -BaMoO4 - BaMoO4 = MoO4-2 + Ba+2 - log_k -6.9603 - delta_h 10.96 kJ -Li2MoO4 - Li2MoO4 = MoO4-2 + 2Li+ - log_k 2.4416 - delta_h -33.9399 kJ -Na2MoO4 - Na2MoO4 = MoO4-2 + 2Na+ - log_k 1.4901 - delta_h -9.98 kJ -Na2MoO4:2H2O - Na2MoO4:2H2O = MoO4-2 + 2Na+ + 2H2O - log_k 1.224 - delta_h -0 kJ -Na2Mo2O7 - Na2Mo2O7 + H2O = 2MoO4-2 + 2Na+ + 2H+ - log_k -16.5966 - delta_h 56.2502 kJ -K2MoO4 - K2MoO4 = MoO4-2 + 2K+ - log_k 3.2619 - delta_h -3.38 kJ -PbHPO4 - PbHPO4 = Pb+2 + H+ + PO4-3 - log_k -23.805 - delta_h -0 kJ -Pb3(PO4)2 - Pb3(PO4)2 = 3Pb+2 + 2PO4-3 - log_k -43.53 - delta_h -0 kJ -Pyromorphite - Pb5(PO4)3Cl = 5Pb+2 + 3PO4-3 + Cl- - log_k -84.43 - delta_h -0 kJ -Hydroxylpyromorphite - Pb5(PO4)3OH + H+ = 5Pb+2 + 3PO4-3 + H2O - log_k -62.79 - delta_h -0 kJ -Plumbgummite - PbAl3(PO4)2(OH)5:H2O + 5H+ = Pb+2 + 3Al+3 + 2PO4-3 + 6H2O - log_k -32.79 - delta_h -0 kJ -Hinsdalite - PbAl3PO4SO4(OH)6 + 6H+ = Pb+2 + 3Al+3 + PO4-3 + SO4-2 + 6H2O - log_k -2.5 - delta_h -0 kJ -Tsumebite - Pb2CuPO4(OH)3:3H2O + 3H+ = 2Pb+2 + Cu+2 + PO4-3 + 6H2O - log_k -9.79 - delta_h -0 kJ -Zn3(PO4)2:4H2O - Zn3(PO4)2:4H2O = 3Zn+2 + 2PO4-3 + 4H2O - log_k -35.42 - delta_h -0 kJ -Cd3(PO4)2 - Cd3(PO4)2 = 3Cd+2 + 2PO4-3 - log_k -32.6 - delta_h -0 kJ -Hg2HPO4 - Hg2HPO4 = Hg2+2 + H+ + PO4-3 - log_k -24.775 - delta_h -0 kJ -Cu3(PO4)2 - Cu3(PO4)2 = 3Cu+2 + 2PO4-3 - log_k -36.85 - delta_h -0 kJ -Cu3(PO4)2:3H2O - Cu3(PO4)2:3H2O = 3Cu+2 + 2PO4-3 + 3H2O - log_k -35.12 - delta_h -0 kJ -Ag3PO4 - Ag3PO4 = 3Ag+ + PO4-3 - log_k -17.59 - delta_h -0 kJ -Ni3(PO4)2 - Ni3(PO4)2 = 3Ni+2 + 2PO4-3 - log_k -31.3 - delta_h -0 kJ -CoHPO4 - CoHPO4 = Co+2 + PO4-3 + H+ - log_k -19.0607 - delta_h -0 kJ -Co3(PO4)2 - Co3(PO4)2 = 3Co+2 + 2PO4-3 - log_k -34.6877 - delta_h -0 kJ -Vivianite - Fe3(PO4)2:8H2O = 3Fe+2 + 2PO4-3 + 8H2O - log_k -36 - delta_h -0 kJ -Strengite - FePO4:2H2O = Fe+3 + PO4-3 + 2H2O - log_k -26.4 - delta_h -9.3601 kJ -Mn3(PO4)2 - Mn3(PO4)2 = 3Mn+2 + 2PO4-3 - log_k -23.827 - delta_h 8.8701 kJ -MnHPO4 - MnHPO4 = Mn+2 + PO4-3 + H+ - log_k -25.4 - delta_h -0 kJ -(VO)3(PO4)2 - (VO)3(PO4)2 = 3VO+2 + 2PO4-3 - log_k -25.1 - delta_h -0 kJ -Mg3(PO4)2 - Mg3(PO4)2 = 3Mg+2 + 2PO4-3 - log_k -23.28 - delta_h -0 kJ -MgHPO4:3H2O - MgHPO4:3H2O = Mg+2 + H+ + PO4-3 + 3H2O - log_k -18.175 - delta_h -0 kJ -FCO3Apatite - Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316Ca+2 + 0.36Na+ + 0.144Mg+2 + 4.8PO4-3 + 1.2CO3-2 + 2.48F- - log_k -114.4 - delta_h 164.808 kJ -Hydroxylapatite - Ca5(PO4)3OH + H+ = 5Ca+2 + 3PO4-3 + H2O - log_k -44.333 - delta_h -0 kJ -CaHPO4:2H2O - CaHPO4:2H2O = Ca+2 + H+ + PO4-3 + 2H2O - log_k -18.995 - delta_h 23 kJ -CaHPO4 - CaHPO4 = Ca+2 + H+ + PO4-3 - log_k -19.275 - delta_h 31 kJ -Ca3(PO4)2(beta) - Ca3(PO4)2 = 3Ca+2 + 2PO4-3 - log_k -28.92 - delta_h 54 kJ -Ca4H(PO4)3:3H2O - Ca4H(PO4)3:3H2O = 4Ca+2 + H+ + 3PO4-3 + 3H2O - log_k -47.08 - delta_h -0 kJ -SrHPO4 - SrHPO4 = Sr+2 + H+ + PO4-3 - log_k -19.295 - delta_h -0 kJ -BaHPO4 - BaHPO4 = Ba+2 + H+ + PO4-3 - log_k -19.775 - delta_h -0 kJ -U(HPO4)2:4H2O - U(HPO4)2:4H2O = U+4 + 2PO4-3 + 2H+ + 4H2O - log_k -51.584 - delta_h 16.0666 kJ -(UO2)3(PO4)2 - (UO2)3(PO4)2 = 3UO2+2 + 2PO4-3 - log_k -49.4 - delta_h 397.062 kJ -UO2HPO4 - UO2HPO4 = UO2+2 + H+ + PO4-3 - log_k -24.225 - delta_h -0 kJ -Uramphite - (NH4)2(UO2)2(PO4)2 = 2UO2+2 + 2NH4+ + 2PO4-3 - log_k -51.749 - delta_h 40.5848 kJ -Przhevalskite - Pb(UO2)2(PO4)2 = 2UO2+2 + Pb+2 + 2PO4-3 - log_k -44.365 - delta_h -46.024 kJ -Torbernite - Cu(UO2)2(PO4)2 = 2UO2+2 + Cu+2 + 2PO4-3 - log_k -45.279 - delta_h -66.5256 kJ -Bassetite - Fe(UO2)2(PO4)2 = 2UO2+2 + Fe+2 + 2PO4-3 - log_k -44.485 - delta_h -83.2616 kJ -Saleeite - Mg(UO2)2(PO4)2 = 2UO2+2 + Mg+2 + 2PO4-3 - log_k -43.646 - delta_h -84.4331 kJ -Ningyoite - CaU(PO4)2:2H2O = U+4 + Ca+2 + 2PO4-3 + 2H2O - log_k -53.906 - delta_h -9.4977 kJ -H-Autunite - H2(UO2)2(PO4)2 = 2UO2+2 + 2H+ + 2PO4-3 - log_k -47.931 - delta_h -15.0624 kJ -Autunite - Ca(UO2)2(PO4)2 = 2UO2+2 + Ca+2 + 2PO4-3 - log_k -43.927 - delta_h -59.9986 kJ -Sr-Autunite - Sr(UO2)2(PO4)2 = 2UO2+2 + Sr+2 + 2PO4-3 - log_k -44.457 - delta_h -54.6012 kJ -Na-Autunite - Na2(UO2)2(PO4)2 = 2UO2+2 + 2Na+ + 2PO4-3 - log_k -47.409 - delta_h -1.9246 kJ -K-Autunite - K2(UO2)2(PO4)2 = 2UO2+2 + 2K+ + 2PO4-3 - log_k -48.244 - delta_h 24.5182 kJ -Uranocircite - Ba(UO2)2(PO4)2 = 2UO2+2 + Ba+2 + 2PO4-3 - log_k -44.631 - delta_h -42.2584 kJ -Pb3(AsO4)2 - Pb3(AsO4)2 + 6H+ = 3Pb+2 + 2H3AsO4 - log_k 5.8 - delta_h -0 kJ -AlAsO4:2H2O - AlAsO4:2H2O + 3H+ = Al+3 + H3AsO4 + 2H2O - log_k 4.8 - delta_h -0 kJ -Zn3(AsO4)2:2.5H2O - Zn3(AsO4)2:2.5H2O + 6H+ = 3Zn+2 + 2H3AsO4 + 2.5H2O - log_k 13.65 - delta_h -0 kJ -Cu3(AsO4)2:2H2O - Cu3(AsO4)2:2H2O + 6H+ = 3Cu+2 + 2H3AsO4 + 2H2O - log_k 6.1 - delta_h -0 kJ -Ag3AsO3 - Ag3AsO3 + 3H+ = 3Ag+ + H3AsO3 - log_k 2.1573 - delta_h -0 kJ -Ag3AsO4 - Ag3AsO4 + 3H+ = 3Ag+ + H3AsO4 - log_k -2.7867 - delta_h -0 kJ -Ni3(AsO4)2:8H2O - Ni3(AsO4)2:8H2O + 6H+ = 3Ni+2 + 2H3AsO4 + 8H2O - log_k 15.7 - delta_h -0 kJ -Co3(AsO4)2 - Co3(AsO4)2 + 6H+ = 3Co+2 + 2H3AsO4 - log_k 13.0341 - delta_h -0 kJ -FeAsO4:2H2O - FeAsO4:2H2O + 3H+ = Fe+3 + H3AsO4 + 2H2O - log_k 0.4 - delta_h -0 kJ -Mn3(AsO4)2:8H2O - Mn3(AsO4)2:8H2O + 6H+ = 3Mn+2 + 2H3AsO4 + 8H2O - log_k 12.5 - delta_h -0 kJ -Ca3(AsO4)2:4H2O - Ca3(AsO4)2:4H2O + 6H+ = 3Ca+2 + 2H3AsO4 + 4H2O - log_k 22.3 - delta_h -0 kJ -Ba3(AsO4)2 - Ba3(AsO4)2 + 6H+ = 3Ba+2 + 2H3AsO4 - log_k -8.91 - delta_h 11.0458 kJ -#NH4VO3 -# NH4VO3 + 2H+ = 2VO2+ + H2O -# log_k 3.8 -# delta_h 30 kJ -Pb3(VO4)2 - Pb3(VO4)2 + 8H+ = 3Pb+2 + 2VO2+ + 4H2O - log_k 6.14 - delta_h -72.6342 kJ -Pb2V2O7 - Pb2V2O7 + 6H+ = 2Pb+2 + 2VO2+ + 3H2O - log_k -1.9 - delta_h -26.945 kJ -AgVO3 - AgVO3 + 2H+ = Ag+ + VO2+ + H2O - log_k 0.77 - delta_h -0 kJ -Ag2HVO4 - Ag2HVO4 + 3H+ = 2Ag+ + VO2+ + 2H2O - log_k 1.48 - delta_h -0 kJ -Ag3H2VO5 - Ag3H2VO5 + 4H+ = 3Ag+ + VO2+ + 3H2O - log_k 5.18 - delta_h -0 kJ -Fe(VO3)2 - Fe(VO3)2 + 4H+ = Fe+2 + 2VO2+ + 2H2O - log_k -3.72 - delta_h -61.6722 kJ -Mn(VO3)2 - Mn(VO3)2 + 4H+ = Mn+2 + 2VO2+ + 2H2O - log_k 4.9 - delta_h -92.4664 kJ -Mg(VO3)2 - Mg(VO3)2 + 4H+ = Mg+2 + 2VO2+ + 2H2O - log_k 11.28 - delta_h -136.649 kJ -Mg2V2O7 - Mg2V2O7 + 6H+ = 2Mg+2 + 2VO2+ + 3H2O - log_k 26.36 - delta_h -255.224 kJ -Carnotite - KUO2VO4 + 4H+ = K+ + UO2+2 + VO2+ + 2H2O - log_k 0.23 - delta_h -36.4008 kJ -Tyuyamunite - Ca(UO2)2(VO4)2 + 8H+ = Ca+2 + 2UO2+2 + 2VO2+ + 4H2O - log_k 4.08 - delta_h -153.134 kJ -Ca(VO3)2 - Ca(VO3)2 + 4H+ = Ca+2 + 2VO2+ + 2H2O - log_k 5.66 - delta_h -84.7678 kJ -Ca3(VO4)2 - Ca3(VO4)2 + 8H+ = 3Ca+2 + 2VO2+ + 4H2O - log_k 38.96 - delta_h -293.466 kJ -Ca2V2O7 - Ca2V2O7 + 6H+ = 2Ca+2 + 2VO2+ + 3H2O - log_k 17.5 - delta_h -159.494 kJ -Ca3(VO4)2:4H2O - Ca3(VO4)2:4H2O + 8H+ = 3Ca+2 + 2VO2+ + 8H2O - log_k 39.86 - delta_h -0 kJ -Ca2V2O7:2H2O - Ca2V2O7:2H2O + 6H+ = 2Ca+2 + 2VO2+ + 5H2O - log_k 21.552 - delta_h -0 kJ -Ba3(VO4)2:4H2O - Ba3(VO4)2:4H2O + 8H+ = 3Ba+2 + 2VO2+ + 8H2O - log_k 32.94 - delta_h -0 kJ -Ba2V2O7:2H2O - Ba2V2O7:2H2O + 6H+ = 2Ba+2 + 2VO2+ + 5H2O - log_k 15.872 - delta_h -0 kJ -NaVO3 - NaVO3 + 2H+ = Na+ + VO2+ + H2O - log_k 3.8582 - delta_h -30.1799 kJ -Na3VO4 - Na3VO4 + 4H+ = 3Na+ + VO2+ + 2H2O - log_k 36.6812 - delta_h -184.61 kJ -Na4V2O7 - Na4V2O7 + 6H+ = 4Na+ + 2VO2+ + 3H2O - log_k 37.4 - delta_h -201.083 kJ -Halloysite - Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O - log_k 9.5749 - delta_h -181.43 kJ -Kaolinite - Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O - log_k 7.435 - delta_h -148 kJ -Greenalite - Fe3Si2O5(OH)4 + 6H+ = 3Fe+2 + 2H4SiO4 + H2O - log_k 20.81 - delta_h -0 kJ -Chrysotile - Mg3Si2O5(OH)4 + 6H+ = 3Mg+2 + 2H4SiO4 + H2O - log_k 32.2 - delta_h -196 kJ -Sepiolite - Mg2Si3O7.5OH:3H2O + 4H+ + 0.5H2O = 2Mg+2 + 3H4SiO4 - log_k 15.76 - delta_h -114.089 kJ -Sepiolite(A) - Mg2Si3O7.5OH:3H2O + 0.5H2O + 4H+ = 2Mg+2 + 3H4SiO4 - log_k 18.78 - delta_h -0 kJ -PHASES -O2(g) - O2 + 4H+ + 4e- = 2H2O - log_k 83.0894 - delta_h -571.66 kJ -CH4(g) - CH4 + 3H2O = CO3-2 + 8e- + 10H+ - log_k -41.0452 - delta_h 257.133 kJ -CO2(g) - CO2 + H2O = 2H+ + CO3-2 - log_k -18.147 - delta_h 4.06 kJ -H2S(g) - H2S = H+ + HS- - log_k -8.01 - delta_h -0 kJ -H2Se(g) - H2Se = HSe- + H+ - log_k -4.96 - delta_h -15.3 kJ -Hg(g) - Hg = 0.5Hg2+2 + e- - log_k -7.8733 - delta_h 22.055 kJ -Hg2(g) - Hg2 = Hg2+2 + 2e- - log_k -14.9554 - delta_h 58.07 kJ -Hg(CH3)2(g) - Hg(CH3)2 + 8H2O = Hg(OH)2 + 2CO3-2 + 16e- + 20H+ - log_k -73.7066 - delta_h 481.99 kJ -HgF(g) - HgF = 0.5Hg2+2 + F- - log_k 32.6756 - delta_h -254.844 kJ -HgF2(g) - HgF2 + 2H2O = Hg(OH)2 + 2F- + 2H+ - log_k 12.5652 - delta_h -165.186 kJ -HgCl(g) - HgCl = 0.5Hg2+2 + Cl- - log_k 19.4966 - delta_h -162.095 kJ -HgBr(g) - HgBr = 0.5Hg2+2 + Br- - log_k 16.7566 - delta_h -142.157 kJ -HgBr2(g) - HgBr2 + 2H2O = Hg(OH)2 + 2Br- + 2H+ - log_k -18.3881 - delta_h 54.494 kJ -HgI(g) - HgI = 0.5Hg2+2 + I- - log_k 11.3322 - delta_h -106.815 kJ -HgI2(g) - HgI2 + 2H2O = Hg(OH)2 + 2I- + 2H+ - log_k -27.2259 - delta_h 114.429 kJ -# -# -SURFACE_MASTER_SPECIES - Goe_uni Goe_uniOH-0.5 # =FeO site on goethite - Goe_tri Goe_triO-0.5 # =Fe3O site on goethite - Hfocd_uni Hfocd_uniOH-0.5 # =FeO site on HFO - Hfocd_tri Hfocd_triO-0.5 # =Fe3O site on HFO -SURFACE_SPECIES -# -# Goethite -# - Goe_triO-0.5 = Goe_triO-0.5 - -cd_music 0 0 0 0 0 - log_k 0 - Goe_triO-0.5 + H+ = Goe_triOH+0.5 - -cd_music 1 0 0 0 0 - log_k 9.20 - Goe_uniOH-0.5 = Goe_uniOH-0.5 - -cd_music 0 0 0 0 0 - log_k 0 - Goe_uniOH-0.5 + H+ = Goe_uniOH2+0.5 - -cd_music 1 0 0 0 0 - log_k 9.20 -# Na+ - Goe_triO-0.5 + Na+ = Goe_triONa+0.5 - -cd_music 0 1 0 0 0 - log_k -0.60 - Goe_uniOH-0.5 + Na+ = Goe_uniOHNa+0.5 - -cd_music 0 1 0 0 0 - log_k -0.60 -# K+ - Goe_triO-0.5 + K+ = Goe_triOK+0.5 - -cd_music 0 1 0 0 0 - log_k -1.71 - Goe_uniOH-0.5 + K+ = Goe_uniOHK+0.5 - -cd_music 0 1 0 0 0 - log_k -1.71 -# Cl- - Goe_uniOH-0.5 + H+ + Cl- = Goe_uniOH2Cl-0.5 - -cd_music 1 -1 0 0 0 - log_k 8.76 - Goe_triO-0.5 + H+ + Cl- = Goe_triOHCl-0.5 - -cd_music 1 -1 0 0 0 - log_k 8.76 -# NO3- - Goe_triO-0.5 + H+ + NO3- = Goe_triOHNO3-0.5 - -cd_music 1 -1 0 0 0 - log_k 8.52 - Goe_uniOH-0.5 + H+ + NO3- = Goe_uniOH2NO3-0.5 - log_k 8.52 - -cd_music 1 -1 0 0 0 -# Ca+2 - Goe_triO-0.5 + Ca+2 = Goe_triOCa+1.5 - log_k 3.00 - -cd_music 0.0 2.0 0 0 0 - Goe_uniOH-0.5 + Ca+2 = Goe_uniOHCa+1.5 - log_k 3.00 - -cd_music 0.0 2.0 0 0 0 - Goe_uniOH-0.5 + Ca+2 = Goe_uniOHCa+1.5 - log_k 3.65 - -cd_music 0.32 1.68 0 0 0 - Goe_uniOH-0.5 + Ca+2 + H2O = Goe_uniOHCaOH+0.5 + H+ - log_k -9.25 - -cd_music 0.32 0.68 0 0 0 -# Mg+2 - 2Goe_uniOH-0.5 + Mg+2 = (Goe_uniOH)2Mg+ - log_k 4.90 - -cd_music 0.71 1.29 0 0 0 - 2Goe_uniOH-0.5 + Mg+2 + H2O = (Goe_uniOH)2MgOH + H+ - log_k -6.47 - -cd_music 0.71 0.29 0 0 0 -# CO3-2 - 2Goe_uniOH-0.5 + 2H+ + CO3-2 = (Goe_uniO)2CO- + 2H2O - log_k 22.33 - -cd_music 0.68 -0.68 0 0 0 -# PO4-3 - Goe_uniOH-0.5 + 2H+ + PO4-3 = Goe_uniOPO2OH-1.5 + H2O - log_k 27.65 - -cd_music 0.28 -1.28 0 0 0 - 2Goe_uniOH-0.5 + 2H+ + PO4-3 = (Goe_uniO)2PO2-2 + 2H2O - log_k 29.77 - -cd_music 0.46 -1.46 0 0 0 -# H3AsO3 - Goe_uniOH-0.5 + H3AsO3 = Goe_uniOAs(OH)2-0.5 + H2O - log_k 4.33 # Stachowicz et al 2006 - -cd_music 0.16 -0.16 0 0 0 - 2Goe_uniOH-0.5 + H3AsO3 = (Goe_uniO)2AsOH- + 2H2O - log_k 6.99 # Stachowicz et al 2006 - -cd_music 0.34 -0.34 0 0 0 -# AsO4-3 - Goe_uniOH-0.5 + 2H+ + AsO4-3 = Goe_uniOAsO2OH-1.5 + H2O - log_k 25.88 - -cd_music 0.30 -1.30 0 0 0 - 2Goe_uniOH-0.5 + 2H+ + AsO4-3 = (Goe_uniO)2AsO2-2 + 2H2O - log_k 29.41 - -cd_music 0.47 -1.47 0 0 0 - 2Goe_uniOH-0.5 + 3H+ + AsO4-3 = (Goe_uniO)2AsOOH- + 2H2O - log_k 33.72 - -cd_music 0.58 -0.58 0 0 0 -# H3BO3 - Goe_uniOH-0.5 + H3BO3 = Goe_uniOBH2O2-0.5 + H2O - log_k 1.99 - -cd_music 0.16 -0.16 0 0 0 - Goe_uniOH-0.5 + H3BO3 = Goe_uniOH3BO3-1.5 + H+ - log_k -8.31 - -cd_music 0.16 -0.16 0 0 0 -# CrO4-2 - Goe_uniOH-0.5 + H+ + CrO4-2 = Goe_uniOCrO3-1.5 + H2O - log_k 12.45 - -cd_music 0.5 -1.5 0 0 0 -# MoO4-2 - Goe_uniOH-0.5 + 2H+ + MoO4-2 + H2O = Goe_uniOMo(OH)5-0.5 - log_k 18.25 - -cd_music 0.5 -0.5 0 0 0 # RH99 - Goe_uniOH-0.5 + H+ + MoO4-2 = Goe_uniOMoO3-1.5 + H2O - log_k 12.28 - -cd_music 0.5 -1.5 0 0 0 # RH99 -# SO4-2 - Goe_uniOH-0.5 + H+ + SO4-2 = Goe_uniSO4-1.5 + H2O - log_k 9.21 - -cd_music 0.65 -1.65 0 0 0 # RH99 - 2Goe_uniOH-0.5 + 2H+ +SO4-2 = Goe_uni2SO4- + 2H2O - log_k 19.01 - -cd_music 1.5 -0.5 0 0 0 - Goe_uniOH-0.5 + 2H+ + SO4-2 = Goe_uniSO4H-0.5 + H2O - log_k 3.97 - -cd_music 1.5 -0.5 0 0 0 # RH99 - 2Goe_uniOH-0.5 + 3H+ +SO4-2 = Goe_uni2SO4H + 2H2O - log_k 19.00 - -cd_music 1 0 0 0 0 -# Sb(OH)3 - Goe_uniOH-0.5 + Sb(OH)3 = Goe_uniOSb(OH)2-0.5 + H2O - log_k 15.55 - -cd_music 0.16 -0.16 0 0 0 - 2Goe_uniOH-0.5 + Sb(OH)3 = Goe_uni2O2Sb(OH)- + 2H2O - log_k 25.22 - -cd_music 0.34 -0.34 0 0 0 -# Sb(OH)6- - Goe_uniOH-0.5 + Sb(OH)6- = Goe_uniOSb(OH)5-1.5 + H2O - log_k 6.66 - -cd_music 0.84 -1.83 0 0 0 - 2Goe_uniOH-0.5 + Sb(OH)6- = Goe_uni2O2Sb(OH)4-2 + 2H2O - log_k -7.80 - -cd_music 1.67 -2.66 0 0 0 -# HSeO3- - 2Goe_uniOH-0.5 + H+ + HSeO3- = Goe_uni2SeO3- + 2H2O - log_k 4.33 - -cd_music 0.72 -0.72 0 0 0 - 2Goe_uniOH-0.5 + 2H+ + HSeO3- = Goe_uni2HSeO3 + 2H2O - log_k 9.46 - -cd_music 1.03 -0.03 0 0 0 - Goe_uniOH-0.5 + H+ + HSeO3- = Goe_uniSeO3H-0.5 + H2O - log_k 6.85 - -cd_music 0.43 -0.43 0 0 0 - Goe_uniOH-0.5 + HSeO3- = Goe_uniSeO3-1.5 + H2O - log_k 2.29 - -cd_music 0.20 -1.20 0 0 0 -# SeO4-2 - Goe_uniOH-0.5 + H+ + SeO4-2 = Goe_uniSeO4-1.5 + H2O - log_k 10.48 - -cd_music 0.50 -1.50 0 0 0 - 2Goe_uniOH-0.5 + SeO4-2 + 2H+ = Goe_uni2SeO4- + 2H2O - log_k -5.84 - -cd_music 1. -1. 0 0 0 - Goe_uniOH-0.5 + 2H+ + SeO4-2 = Goe_uniOH2SeO4H-0.5 - log_k -2.19 - -cd_music 0.50 -0.50 0 0 0 -# -# HFO -# - Hfocd_triO-0.5 = Hfocd_triO-0.5 - -cd_music 0 0 0 0 0 - log_k 0 - Hfocd_triO-0.5 + H+ = Hfocd_triOH+0.5 - -cd_music 1 0 0 0 0 - log_k 9.20 - Hfocd_uniOH-0.5 = Hfocd_uniOH-0.5 - -cd_music 0 0 0 0 0 - log_k 0 - Hfocd_uniOH-0.5 + H+ = Hfocd_uniOH2+0.5 - -cd_music 1 0 0 0 0 - log_k 9.20 -# Na+ - Hfocd_triO-0.5 + Na+ = Hfocd_triONa+0.5 - -cd_music 0 1 0 0 0 - log_k -0.60 - Hfocd_uniOH-0.5 + Na+ = Hfocd_uniOHNa+0.5 - -cd_music 0 1 0 0 0 - log_k -0.60 -# K+ - Hfocd_triO-0.5 + K+ = Hfocd_triOK+0.5 - -cd_music 0 1 0 0 0 - log_k -1.71 - Hfocd_uniOH-0.5 + K+ = Hfocd_uniOHK+0.5 - -cd_music 0 1 0 0 0 - log_k 1.71 -# Cl- - Hfocd_triO-0.5 + H+ + Cl- = Hfocd_triOHCl-0.5 - -cd_music 1 -1 0 0 0 - log_k 8.76 - Hfocd_uniOH-0.5 + H+ + Cl- = Hfocd_uniOH2Cl-0.5 - -cd_music 1 -1 0 0 0 - log_k 8.76 -# NO3- - Hfocd_triO-0.5 + H+ + NO3- = Hfocd_triOHNO3-0.5 - -cd_music 1 -1 0 0 0 - log_k 8.52 - Hfocd_uniOH-0.5 + H+ + NO3- = Hfocd_uniOH2NO3-0.5 - -cd_music 1 -1 0 0 0 - log_k 8.52 -# Ca+2 - Hfocd_triO-0.5 + Ca+2 = Hfocd_triOCa+1.5 - log_k 3.00 - -cd_music 0.0 2.0 0 0 0 - Hfocd_uniOH-0.5 + Ca+2 = Hfocd_uniOHCa+1.5 - log_k 3.00 - -cd_music 0.0 2.0 0 0 0 - Hfocd_uniOH-0.5 + Ca+2 = Hfocd_uniOHCa+1.5 - log_k 3.65 - -cd_music 0.32 1.68 0 0 0 - Hfocd_uniOH-0.5 + Ca+2 + H2O = Hfocd_uniOHCaOH+0.5 + H+ - log_k -9.25 - -cd_music 0.32 1.68 0 0 0 -# Mg+2 - 2Hfocd_uniOH-0.5 + Mg+2 = (Hfocd_uniOH)2Mg+ - log_k 4.90 - -cd_music 0.71 1.29 0 0 0 - 2Hfocd_uniOH-0.5 + Mg+2 + H2O = (Hfocd_uniOH)2MgOH + H+ - log_k -6.47 - -cd_music 0.71 1.29 0 0 0 -# CO3-2 - 2Hfocd_uniOH-0.5 + 2H+ + CO3-2 = (Hfocd_uniO)2CO- + 2H2O - log_k 22.33 - -cd_music 0.68 -0.68 0 0 0 -# H3AsO3 - Hfocd_uniOH-0.5 + H3AsO3 = Hfocd_uniOAs(OH)2-0.5 + H2O - log_k 5.31 - -cd_music 0.16 -0.16 0 0 0 - - 2Hfocd_uniOH-0.5 + H3AsO3 = (Hfocd_uniO)2AsOH- + 2H2O - log_k 5.89 - -cd_music 0.34 -0.34 0 0 0 -# AsO4-3 - Hfocd_uniOH-0.5 + 2H+ + AsO4-3 = Hfocd_uniOAsO2OH-1.5 + H2O - log_k 25.83 - -cd_music 0.30 -1.30 0 0 0 - 2Hfocd_uniOH-0.5 + 2H+ + AsO4-3 = (Hfocd_uniO)2AsO2-2 + 2H2O - log_k 28.11 - -cd_music 0.47 -1.47 0 0 0 - 2Hfocd_uniOH-0.5 + 3H+ + AsO4-3 = (Hfocd_uniO)2AsOOH- + 2H2O - log_k 33.41 - -cd_music 0.58 -0.58 0 0 0 -# H3BO3 - Hfocd_uniOH-0.5 + H3BO3 = Hfocd_uniOBH2O2-0.5 + H2O - log_k 1.92 - -cd_music 0.16 -0.16 0 0 0 - Hfocd_uniOH-0.5 + H3BO3 = Hfocd_uniOH3BO3-1.5 + H+ - log_k -8.10 - -cd_music 0.16 -0.16 0 0 0 -# CrO4-2 - Hfocd_uniOH-0.5 + H+ + CrO4-2 = Hfocd_uniOCrO3-1.5 + H2O - log_k 11.11 - -cd_music 0.5 -1.5 0 0 0 -# MoO4-2 - Hfocd_uniOH-0.5 + 2H+ + MoO4-2 + H2O = Hfocd_uniOMo(OH)5-0.5 - log_k 14.94 - -cd_music 0.5 -0.5 0 0 0 # RH99 - Hfocd_uniOH-0.5 + H+ + MoO4-2 = Hfocd_uniOMoO3-1.5 + H2O - log_k 11.38 - -cd_music 0.5 -1.5 0 0 0 # RH99 -# SO4-2 - Hfocd_uniOH-0.5 + H+ + SO4-2 = Hfocd_uniSO4-1.5 + H2O - log_k 2.77 - -cd_music 0.65 -1.65 0 0 0 # RH99 - 2Hfocd_uniOH-0.5 + 2H+ +SO4-2 = Hfocd_uni2SO4- + 2H2O - log_k 0.20 - -cd_music 1.5 -0.5 0 0 0 - Hfocd_uniOH-0.5 + 2H+ + SO4-2 = Hfocd_uniSO4H-0.5 + H2O - log_k 4.12 - -cd_music 1.5 -0.5 0 0 0 # RH99 - 2Hfocd_uniOH-0.5 + 3H+ +SO4-2 = Hfocd_uni2SO4H + 2H2O - log_k 17.68 - -cd_music 1 0 0 0 0 -# Sb(OH)6- - Hfocd_uniOH-0.5 + Sb(OH)6- = Hfocd_uniOSb(OH)5-1.5 + H2O - log_k 9.75 - -cd_music 0.84 -1.83 0 0 0 - 2Hfocd_uniOH-0.5 + Sb(OH)6- = Hfocd_uni2O2Sb(OH)4-2 + 2H2O - log_k -0.21 - -cd_music 1.67 -2.66 0 0 0 -# HSeO3- - 2Hfocd_uniOH-0.5 + H+ + HSeO3- = Hfocd_uni2SeO3- + 2H2O - log_k 9.61 - -cd_music 0.72 -0.72 0 0 0 - 2Hfocd_uniOH-0.5 + 2H+ + HSeO3- = Hfocd_uni2HSeO3 + 2H2O - log_k 15.15 - -cd_music 1.03 -0.03 0 0 0 - Hfocd_uniOH-0.5 + H+ + HSeO3- = Hfocd_uniSeO3H-0.5 + H2O - log_k 5.00 - -cd_music 0.43 -0.43 0 0 0 - Hfocd_uniOH-0.5 + HSeO3- = Hfocd_uniSeO3-1.5 + H2O - log_k 5.00 - -cd_music 0.20 -1.20 0 0 0 -# SeO4-2 - Hfocd_uniOH-0.5 + H+ + SeO4-2 = Hfocd_uniSeO4-1.5 + H2O - log_k 11.57 - -cd_music 0.50 -1.50 0 0 0 - 2Hfocd_uniOH-0.5 + SeO4-2 + 2H+ = Hfocd_uni2SeO4- + 2H2O - log_k 4.04 - -cd_music 1. -1. 0 0 0 - Hfocd_uniOH-0.5 + 2H+ + SeO4-2 = Hfocd_uniOH2SeO4H-0.5 - log_k 3.76 - -cd_music 0.50 -0.50 0 0 0 -# VO2+ - 2Hfocd_uniOH-0.5 + VO2+ = Hfocd_uni2O2VO + H2O - log_k 18.15 - -cd_music 1.50 -0.50 0 0 0 -END - - +# $Id: minteq.v4.dat 794 2006-02-27 21:06:22Z dlpark $ +# expanded with CD-MUSIC parameters for sorption of oxyanions on goethite and HFO 1/14/2009 dv +# +SOLUTION_MASTER_SPECIES +Alkalinity CO3-2 2.0 HCO3 61.0173 +E e- 0 0 0 +O H2O 0 O 16.00 +O(-2) H2O 0 O +O(0) O2 0 O +Ag Ag+ 0.0 Ag 107.868 +Al Al+3 0.0 Al 26.9815 +As H3AsO4 -1.0 As 74.9216 +As(3) H3AsO3 0.0 As +As(5) H3AsO4 -1.0 As +B H3BO3 0.0 B 10.81 +Ba Ba+2 0.0 Ba 137.33 +Be Be+2 0.0 Be 9.0122 +Br Br- 0.0 Br 79.904 +C CO3-2 2.0 CO3 12.0111 +C(4) CO3-2 2.0 CO3 12.0111 +Cyanide Cyanide- 1.0 Cyanide 26.0177 +Dom_a Dom_a 0.0 C 12.0111 +Dom_b Dom_b 0.0 C 12.0111 +Dom_c Dom_c 0.0 C 12.0111 +Ca Ca+2 0.0 Ca 40.078 +Cd Cd+2 0.0 Cd 112.41 +Cl Cl- 0.0 Cl 35.453 +Co Co+3 -1.0 Co 58.9332 +Co(2) Co+2 0.0 Co +Co(3) Co+3 -1.0 Co +Cr CrO4-2 1.0 Cr 51.996 +Cr(2) Cr+2 0.0 Cr +Cr(3) Cr(OH)2+ 0.0 Cr +Cr(6) CrO4-2 1.0 Cr +Cu Cu+2 0.0 Cu 63.546 +Cu(1) Cu+ 0.0 Cu +Cu(2) Cu+2 0.0 Cu +F F- 0.0 F 18.9984 +Fe Fe+3 -2.0 Fe 55.847 +Fe(2) Fe+2 0.0 Fe +Fe(3) Fe+3 -2.0 Fe +H H+ -1.0 H 1.0079 +H(0) H2 0 H +H(1) H+ -1.0 H +Hg Hg(OH)2 0.0 Hg 200.59 +Hg(0) Hg 0.0 Hg +Hg(1) Hg2+2 0.0 Hg +Hg(2) Hg(OH)2 0.0 Hg +I I- 0.0 I 126.904 +K K+ 0.0 K 39.0983 +Li Li+ 0.0 Li 6.941 +Mg Mg+2 0.0 Mg 24.305 +Mn Mn+3 0.0 Mn 54.938 +Mn(2) Mn+2 0.0 Mn +Mn(3) Mn+3 0.0 Mn +Mn(6) MnO4-2 0.0 Mn +Mn(7) MnO4- 0.0 Mn +Mo MoO4-2 0.0 Mo 95.94 +N NO3- 0.0 N 14.0067 +N(-3) NH4+ 0.0 N +N(3) NO2- 0.0 N +N(5) NO3- 0.0 N +Na Na+ 0.0 Na 22.9898 +Ni Ni+2 0.0 Ni 58.69 +P PO4-3 2.0 P 30.9738 +Pb Pb+2 0.0 Pb 207.2 +S SO4-2 0.0 SO4 32.066 +S(-2) HS- 1.0 S +#S(0) S 0.0 S +S(6) SO4-2 0.0 SO4 +Sb Sb(OH)6- 0.0 Sb 121.75 +Sb(3) Sb(OH)3 0.0 Sb +Sb(5) Sb(OH)6- 0.0 Sb +Se SeO4-2 0.0 Se 78.96 +Se(-2) HSe- 0.0 Se +Se(4) HSeO3- 0.0 Se +Se(6) SeO4-2 0.0 Se +Si H4SiO4 0.0 SiO2 28.0843 +Sn Sn(OH)6-2 0.0 Sn 118.71 +Sn(2) Sn(OH)2 0.0 Sn +Sn(4) Sn(OH)6-2 0.0 Sn +Sr Sr+2 0.0 Sr 87.62 +Tl Tl(OH)3 0.0 Tl 204.383 +Tl(1) Tl+ 0.0 Tl +Tl(3) Tl(OH)3 0.0 Tl +U UO2+2 0.0 U 238.029 +U(3) U+3 0.0 U +U(4) U+4 -4.0 U +U(5) UO2+ 0.0 U +U(6) UO2+2 0.0 U +V VO2+ -2.0 V 50.94 +V(2) V+2 0.0 V +V(3) V+3 -3.0 V +V(4) VO+2 0.0 V +V(5) VO2+ -2.0 V +Zn Zn+2 0.0 Zn 65.39 +Benzoate Benzoate- 0.0 121.116 121.116 +Phenylacetate Phenylacetate- 0.0 135.142 135.142 +Isophthalate Isophthalate-2 0.0 164.117 164.117 +Diethylamine Diethylamine 1.0 73.138 73.138 +Butylamine Butylamine 1.0 73.138 73.138 +Methylamine Methylamine 1.0 31.057 31.057 +Dimethylamine Dimethylamine 1.0 45.084 45.084 +Hexylamine Hexylamine 1.0 101.192 101.192 +Ethylenediamine Ethylenediamine 2.0 60.099 60.099 +Propylamine Propylamine 1.0 59.111 59.111 +Isopropylamine Isopropylamine 1.0 59.111 59.111 +Trimethylamine Trimethylamine 1.0 59.111 59.111 +Citrate Citrate-3 2.0 189.102 189.102 +Nta Nta-3 1.0 188.117 188.117 +Edta Edta-4 2.0 288.214 288.214 +Propionate Propionate- 1.0 73.072 73.072 +Butyrate Butyrate- 1.0 87.098 87.098 +Isobutyrate Isobutyrate- 1.0 87.098 87.098 +Two_picoline Two_picoline 1.0 93.128 93.128 +Three_picoline Three_picoline 1.0 93.128 93.128 +Four_picoline Four_picoline 1.0 93.128 93.128 +Formate Formate- 0.0 45.018 45.018 +Isovalerate Isovalerate- 1.0 101.125 101.125 +Valerate Valerate- 1.0 101.125 101.125 +Acetate Acetate- 1.0 59.045 59.045 +Tartarate Tartarate-2 0.0 148.072 148.072 +Glycine Glycine- 1.0 74.059 74.059 +Salicylate Salicylate-2 1.0 136.107 136.107 +Glutamate Glutamate-2 1.0 145.115 145.115 +Phthalate Phthalate-2 1.0 164.117 164.117 +SOLUTION_SPECIES +e- = e- + log_k 0 +H2O = H2O + log_k 0 +Ag+ = Ag+ + log_k 0 +Al+3 = Al+3 + log_k 0 +H3AsO4 = H3AsO4 + log_k 0 +H3BO3 = H3BO3 + log_k 0 +Ba+2 = Ba+2 + log_k 0 +Be+2 = Be+2 + log_k 0 +Br- = Br- + log_k 0 +CO3-2 = CO3-2 + log_k 0 +Cyanide- = Cyanide- + log_k 0 +Dom_a = Dom_a + log_k 0 +Dom_b = Dom_b + log_k 0 +Dom_c = Dom_c + log_k 0 +Ca+2 = Ca+2 + log_k 0 +Cd+2 = Cd+2 + log_k 0 +Cl- = Cl- + log_k 0 +Co+3 = Co+3 + log_k 0 +CrO4-2 = CrO4-2 + log_k 0 +Cu+2 = Cu+2 + log_k 0 +F- = F- + log_k 0 +Fe+3 = Fe+3 + log_k 0 +H+ = H+ + log_k 0 +Hg(OH)2 = Hg(OH)2 + log_k 0 +I- = I- + log_k 0 +K+ = K+ + log_k 0 +Li+ = Li+ + log_k 0 +Mg+2 = Mg+2 + log_k 0 +Mn+3 = Mn+3 + log_k 0 +MoO4-2 = MoO4-2 + log_k 0 +NO3- = NO3- + log_k 0 +Na+ = Na+ + log_k 0 +Ni+2 = Ni+2 + log_k 0 +PO4-3 = PO4-3 + log_k 0 +Pb+2 = Pb+2 + log_k 0 +SO4-2 = SO4-2 + log_k 0 +Sb(OH)6- = Sb(OH)6- + log_k 0 +SeO4-2 = SeO4-2 + log_k 0 +H4SiO4 = H4SiO4 + log_k 0 +Sn(OH)6-2 = Sn(OH)6-2 + log_k 0 +Sr+2 = Sr+2 + log_k 0 +Tl(OH)3 = Tl(OH)3 + log_k 0 +UO2+2 = UO2+2 + log_k 0 +VO2+ = VO2+ + log_k 0 +Benzoate- = Benzoate- + log_k 0 +Phenylacetate- = Phenylacetate- + log_k 0 +Isophthalate-2 = Isophthalate-2 + log_k 0 +Zn+2 = Zn+2 + log_k 0 +Diethylamine = Diethylamine + log_k 0 +Butylamine = Butylamine + log_k 0 +Methylamine = Methylamine + log_k 0 +Dimethylamine = Dimethylamine + log_k 0 +Hexylamine = Hexylamine + log_k 0 +Ethylenediamine = Ethylenediamine + log_k 0 +Propylamine = Propylamine + log_k 0 +Isopropylamine = Isopropylamine + log_k 0 +Trimethylamine = Trimethylamine + log_k 0 +Citrate-3 = Citrate-3 + log_k 0 +Nta-3 = Nta-3 + log_k 0 +Edta-4 = Edta-4 + log_k 0 +Propionate- = Propionate- + log_k 0 +Butyrate- = Butyrate- + log_k 0 +Isobutyrate- = Isobutyrate- + log_k 0 +Two_picoline = Two_picoline + log_k 0 +Three_picoline = Three_picoline + log_k 0 +Four_picoline = Four_picoline + log_k 0 +Formate- = Formate- + log_k 0 +Isovalerate- = Isovalerate- + log_k 0 +Valerate- = Valerate- + log_k 0 +Acetate- = Acetate- + log_k 0 +Tartarate-2 = Tartarate-2 + log_k 0 +Glycine- = Glycine- + log_k 0 +Salicylate-2 = Salicylate-2 + log_k 0 +Glutamate-2 = Glutamate-2 + log_k 0 +Phthalate-2 = Phthalate-2 + log_k 0 +SOLUTION_SPECIES +Fe+3 + e- = Fe+2 + log_k 13.032 + delta_h -42.7 kJ + -gamma 0 0 + # Id: 2802810 + # log K source: Bard85 + # Delta H source: Bard85 + #T and ionic strength: +H3AsO4 + 2e- + 2H+ = H3AsO3 + H2O + log_k 18.898 + delta_h -125.6 kJ + -gamma 0 0 + # Id: 600610 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Sb(OH)6- + 2e- + 3H+ = Sb(OH)3 + 3H2O + log_k 24.31 + delta_h 0 kJ + -gamma 0 0 + # Id: 7407410 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + 3e- + 4H+ = U+3 + 2H2O + log_k 0.42 + delta_h -42 kJ + -gamma 0 0 + # Id: 8908930 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + 2e- + 4H+ = U+4 + 2H2O + log_k 9.216 + delta_h -144.1 kJ + -gamma 0 0 + # Id: 8918930 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + e- = UO2+ + log_k 2.785 + delta_h -13.8 kJ + -gamma 0 0 + # Id: 8928930 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +e- + Mn+3 = Mn+2 + log_k 25.35 + delta_h -107.8 kJ + -gamma 0 0 + # Id: 4704710 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Co+3 + e- = Co+2 + log_k 32.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2002010 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cu+2 + e- = Cu+ + log_k 2.69 + delta_h 6.9 kJ + -gamma 0 0 + # Id: 2302310 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +V+3 + e- = V+2 + log_k -4.31 + delta_h 0 kJ + -gamma 0 0 + # Id: 9009010 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +VO+2 + e- + 2H+ = V+3 + H2O + log_k 5.696 + delta_h 0 kJ + -gamma 0 0 + # Id: 9019020 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +VO2+ + e- + 2H+ = VO+2 + H2O + log_k 16.903 + delta_h -122.7 kJ + -gamma 0 0 + # Id: 9029030 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +SO4-2 + 9H+ + 8e- = HS- + 4H2O + log_k 33.66 + delta_h -60.14 kJ + -gamma 0 0 + # Id: 7307320 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Sn(OH)6-2 + 2e- + 4H+ = Sn(OH)2 + 4H2O + log_k 19.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 7907910 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl(OH)3 + 2e- + 3H+ = Tl+ + 3H2O + log_k 45.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 8708710 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +HSeO3- + 6e- + 6H+ = HSe- + 3H2O + log_k 44.86 + delta_h 0 kJ + -gamma 0 0 + # Id: 7607610 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +SeO4-2 + 2e- + 3H+ = HSeO3- + H2O + log_k 36.308 + delta_h -201.2 kJ + -gamma 0 0 + # Id: 7617620 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +0.5Hg2+2 + e- = Hg + log_k 6.5667 + delta_h -45.735 kJ + -gamma 0 0 + # Id: 3600000 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: + +2Hg(OH)2 + 4H+ + 2e- = Hg2+2 + 4H2O + log_k 43.185 + delta_h -63.59 kJ + -gamma 0 0 + # Id: 3603610 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cr(OH)2+ + 2H+ + e- = Cr+2 + 2H2O + log_k 2.947 + delta_h 6.36 kJ + -gamma 0 0 + # Id: 2102110 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +CrO4-2 + 6H+ + 3e- = Cr(OH)2+ + 2H2O + log_k 67.376 + delta_h -103 kJ + -gamma 0 0 + # Id: 2112120 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: + +2H2O = O2 + 4H+ + 4e- +# Adjusted for equation to aqueous species + log_k -85.9951 + -analytic 38.0229 7.99407E-03 -2.7655e+004 -1.4506e+001 199838.45 + +2 H+ + 2 e- = H2 + log_k -3.15 + delta_h -1.759 kcal + +NO3- + 2 H+ + 2 e- = NO2- + H2O + log_k 28.570 + delta_h -43.760 kcal + -gamma 3.0000 0.0000 + +NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O + log_k 119.077 + delta_h -187.055 kcal + -gamma 2.5000 0.0000 + +Mn+2 + 4H2O = MnO4- + 8H+ + 5e- + log_k -127.794 + delta_h 822.67 kJ + -gamma 3 0 + # Id: 4700020 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Mn+2 + 4H2O = MnO4-2 + 8H+ + 4e- + log_k -118.422 + delta_h 711.07 kJ + -gamma 5 0 + # Id: 4700021 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +HS- = S-2 + H+ + log_k -17.3 + delta_h 49.4 kJ + -gamma 5 0 + # Id: 3307301 + # log K source: LMa1987 + # Delta H source: NIST2.1.1 + #T and ionic strength: 0.00 25.0 +HSe- = Se-2 + H+ + log_k -15 + delta_h 48.116 kJ + -gamma 0 0 + # Id: 3307601 + # log K source: SCD3.02 (1968 DKa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + 3H+ = Tl+3 + 3H2O + log_k 3.291 + delta_h 0 kJ + -gamma 0 0 + # Id: 8713300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +0.5Hg2+2 + e- = Hg + log_k 6.5667 + delta_h -45.735 kJ + -gamma 0 0 + # Id: 3600000 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Hg(OH)2 + 2H+ = Hg+2 + 2H2O + log_k 6.194 + delta_h -39.72 kJ + -gamma 0 0 + # Id: 3613300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cr(OH)2+ + 2H+ = Cr+3 + 2H2O + log_k 9.5688 + delta_h -129.62 kJ + -gamma 0 0 + # Id: 2113300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.10 20.0 +H2O = OH- + H+ + log_k -13.997 + delta_h 55.81 kJ + -gamma 3.5 0 + # Id: 3300020 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + 2H+ = Sn+2 + 2H2O + log_k 7.094 + delta_h 0 kJ + -gamma 0 0 + # Id: 7903301 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + H+ = SnOH+ + H2O + log_k 3.697 + delta_h 0 kJ + -gamma 0 0 + # Id: 7903302 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + H2O = Sn(OH)3- + H+ + log_k -9.497 + delta_h 0 kJ + -gamma 0 0 + # Id: 7903303 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +2Sn(OH)2 + 2H+ = Sn2(OH)2+2 + 2H2O + log_k 9.394 + delta_h 0 kJ + -gamma 0 0 + # Id: 7903304 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +3Sn(OH)2 + 2H+ = Sn3(OH)4+2 + 2H2O + log_k 14.394 + delta_h 0 kJ + -gamma 0 0 + # Id: 7903305 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 = HSnO2- + H+ + log_k -8.9347 + delta_h 0 kJ + -gamma 0 0 + # Id: 7903306 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Sn(OH)6-2 + 6H+ = Sn+4 + 6H2O + log_k 21.2194 + delta_h 0 kJ + -gamma 0 0 + # Id: 7913301 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Sn(OH)6-2 = SnO3-2 + 3H2O + log_k -2.2099 + delta_h 0 kJ + -gamma 0 0 + # Id: 7913302 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Pb+2 + H2O = PbOH+ + H+ + log_k -7.597 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Pb+2 + 2H2O = Pb(OH)2 + 2H+ + log_k -17.094 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Pb+2 + 3H2O = Pb(OH)3- + 3H+ + log_k -28.091 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +2Pb+2 + H2O = Pb2OH+3 + H+ + log_k -6.397 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ + log_k -23.888 + delta_h 115.24 kJ + -gamma 0 0 + # Id: 6003304 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Pb+2 + 4H2O = Pb(OH)4-2 + 4H+ + log_k -39.699 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003305 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +4Pb+2 + 4H2O = Pb4(OH)4+4 + 4H+ + log_k -19.988 + delta_h 88.24 kJ + -gamma 0 0 + # Id: 6003306 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +H3BO3 + F- = BF(OH)3- + log_k -0.399 + delta_h 7.7404 kJ + -gamma 2.5 0 + # Id: 902700 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +H3BO3 + 2F- + H+ = BF2(OH)2- + H2O + log_k 7.63 + delta_h 6.8408 kJ + -gamma 2.5 0 + # Id: 902701 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +H3BO3 + 3F- + 2H+ = BF3OH- + 2H2O + log_k 13.22 + delta_h -20.4897 kJ + -gamma 2.5 0 + # Id: 902702 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Al+3 + H2O = AlOH+2 + H+ + log_k -4.997 + delta_h 47.81 kJ + -gamma 5.4 0 + # Id: 303300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Al+3 + 2H2O = Al(OH)2+ + 2H+ + log_k -10.094 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 303301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Al+3 + 3H2O = Al(OH)3 + 3H+ + log_k -16.791 + delta_h 0 kJ + -gamma 0 0 + # Id: 303303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Al+3 + 4H2O = Al(OH)4- + 4H+ + log_k -22.688 + delta_h 173.24 kJ + -gamma 4.5 0 + # Id: 303302 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl+ + H2O = TlOH + H+ + log_k -13.207 + delta_h 56.81 kJ + -gamma 0 0 + # Id: 8703300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + 2H+ = TlOH+2 + 2H2O + log_k 2.694 + delta_h 0 kJ + -gamma 0 0 + # Id: 8713301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + H+ = Tl(OH)2+ + H2O + log_k 1.897 + delta_h 0 kJ + -gamma 0 0 + # Id: 8713302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + H2O = Tl(OH)4- + H+ + log_k -11.697 + delta_h 0 kJ + -gamma 0 0 + # Id: 8713303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + H2O = ZnOH+ + H+ + log_k -8.997 + delta_h 55.81 kJ + -gamma 0 0 + # Id: 9503300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Zn+2 + 2H2O = Zn(OH)2 + 2H+ + log_k -17.794 + delta_h 0 kJ + -gamma 0 0 + # Id: 9503301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + 3H2O = Zn(OH)3- + 3H+ + log_k -28.091 + delta_h 0 kJ + -gamma 0 0 + # Id: 9503302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + 4H2O = Zn(OH)4-2 + 4H+ + log_k -40.488 + delta_h 0 kJ + -gamma 0 0 + # Id: 9503303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cd+2 + H2O = CdOH+ + H+ + log_k -10.097 + delta_h 54.81 kJ + -gamma 0 0 + # Id: 1603300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2H2O = Cd(OH)2 + 2H+ + log_k -20.294 + delta_h 0 kJ + -gamma 0 0 + # Id: 1603301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cd+2 + 3H2O = Cd(OH)3- + 3H+ + log_k -32.505 + delta_h 0 kJ + -gamma 0 0 + # Id: 1603302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 +Cd+2 + 4H2O = Cd(OH)4-2 + 4H+ + log_k -47.288 + delta_h 0 kJ + -gamma 0 0 + # Id: 1603303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +2Cd+2 + H2O = Cd2OH+3 + H+ + log_k -9.397 + delta_h 45.81 kJ + -gamma 0 0 + # Id: 1603304 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + H+ = HgOH+ + H2O + log_k 2.797 + delta_h -18.91 kJ + -gamma 0 0 + # Id: 3613302 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + H2O = Hg(OH)3- + H+ + log_k -14.897 + delta_h 0 kJ + -gamma 0 0 + # Id: 3613303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cu+2 + H2O = CuOH+ + H+ + log_k -7.497 + delta_h 35.81 kJ + -gamma 4 0 + # Id: 2313300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cu+2 + 2H2O = Cu(OH)2 + 2H+ + log_k -16.194 + delta_h 0 kJ + -gamma 0 0 + # Id: 2313301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cu+2 + 3H2O = Cu(OH)3- + 3H+ + log_k -26.879 + delta_h 0 kJ + -gamma 0 0 + # Id: 2313302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Cu+2 + 4H2O = Cu(OH)4-2 + 4H+ + log_k -39.98 + delta_h 0 kJ + -gamma 0 0 + # Id: 2313303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ + log_k -10.594 + delta_h 76.62 kJ + -gamma 0 0 + # Id: 2313304 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ag+ + H2O = AgOH + H+ + log_k -11.997 + delta_h 0 kJ + -gamma 0 0 + # Id: 203300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ag+ + 2H2O = Ag(OH)2- + 2H+ + log_k -24.004 + delta_h 0 kJ + -gamma 0 0 + # Id: 203301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ni+2 + H2O = NiOH+ + H+ + log_k -9.897 + delta_h 51.81 kJ + -gamma 0 0 + # Id: 5403300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ni+2 + 2H2O = Ni(OH)2 + 2H+ + log_k -18.994 + delta_h 0 kJ + -gamma 0 0 + # Id: 5403301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ni+2 + 3H2O = Ni(OH)3- + 3H+ + log_k -29.991 + delta_h 0 kJ + -gamma 0 0 + # Id: 5403302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + H2O = CoOH+ + H+ + log_k -9.697 + delta_h 0 kJ + -gamma 0 0 + # Id: 2003300 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + 2H2O = Co(OH)2 + 2H+ + log_k -18.794 + delta_h 0 kJ + -gamma 0 0 + # Id: 2003301 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + 3H2O = Co(OH)3- + 3H+ + log_k -31.491 + delta_h 0 kJ + -gamma 0 0 + # Id: 2003302 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + 4H2O = Co(OH)4-2 + 4H+ + log_k -46.288 + delta_h 0 kJ + -gamma 0 0 + # Id: 2003303 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +2Co+2 + H2O = Co2OH+3 + H+ + log_k -10.997 + delta_h 0 kJ + -gamma 0 0 + # Id: 2003304 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +4Co+2 + 4H2O = Co4(OH)4+4 + 4H+ + log_k -30.488 + delta_h 0 kJ + -gamma 0 0 + # Id: 2003306 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + 2H2O = CoOOH- + 3H+ + log_k -32.0915 + delta_h 260.454 kJ + -gamma 0 0 + # Id: 2003305 + # log K source: NIST2.1.1 + # Delta H source: MTQ3.11 + #T and ionic strength: +Co+3 + H2O = CoOH+2 + H+ + log_k -1.291 + delta_h 0 kJ + -gamma 0 0 + # Id: 2013300 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 +Fe+2 + H2O = FeOH+ + H+ + log_k -9.397 + delta_h 55.81 kJ + -gamma 5 0 + # Id: 2803300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Fe+2 + 2H2O = Fe(OH)2 + 2H+ + log_k -20.494 + delta_h 119.62 kJ + -gamma 0 0 + # Id: 2803302 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Fe+2 + 3H2O = Fe(OH)3- + 3H+ + log_k -28.991 + delta_h 126.43 kJ + -gamma 5 0 + # Id: 2803301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Fe+3 + H2O = FeOH+2 + H+ + log_k -2.187 + delta_h 41.81 kJ + -gamma 5 0 + # Id: 2813300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Fe+3 + 2H2O = Fe(OH)2+ + 2H+ + log_k -4.594 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 2813301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Fe+3 + 3H2O = Fe(OH)3 + 3H+ + log_k -12.56 + delta_h 103.8 kJ + -gamma 0 0 + # Id: 2813302 + # log K source: Nord90 + # Delta H source: Nord90 + #T and ionic strength: 0.00 25.0 +Fe+3 + 4H2O = Fe(OH)4- + 4H+ + log_k -21.588 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 2813303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +2Fe+3 + 2H2O = Fe2(OH)2+4 + 2H+ + log_k -2.854 + delta_h 57.62 kJ + -gamma 0 0 + # Id: 2813304 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +3Fe+3 + 4H2O = Fe3(OH)4+5 + 4H+ + log_k -6.288 + delta_h 65.24 kJ + -gamma 0 0 + # Id: 2813305 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Mn+2 + H2O = MnOH+ + H+ + log_k -10.597 + delta_h 55.81 kJ + -gamma 5 0 + # Id: 4703300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Mn+2 + 3H2O = Mn(OH)3- + 3H+ + log_k -34.8 + delta_h 0 kJ + -gamma 5 0 + # Id: 4703301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Mn+2 + 4H2O = Mn(OH)4-2 + 4H+ + log_k -48.288 + delta_h 0 kJ + -gamma 5 0 + # Id: 4703302 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Mn+2 + 4H2O = MnO4- + 8H+ + 5e- + log_k -127.794 + delta_h 822.67 kJ + -gamma 3 0 + # Id: 4700020 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Mn+2 + 4H2O = MnO4-2 + 8H+ + 4e- + log_k -118.422 + delta_h 711.07 kJ + -gamma 5 0 + # Id: 4700021 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Cr(OH)2+ + H+ = Cr(OH)+2 + H2O + log_k 5.9118 + delta_h -77.91 kJ + -gamma 0 0 + # Id: 2113301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cr(OH)2+ + H2O = Cr(OH)3 + H+ + log_k -8.4222 + delta_h 0 kJ + -gamma 0 0 + # Id: 2113302 + # log K source: SCD3.02 (1983 RCa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cr(OH)2+ + 2H2O = Cr(OH)4- + 2H+ + log_k -17.8192 + delta_h 0 kJ + -gamma 0 0 + # Id: 2113303 + # log K source: SCD3.02 (1983 RCa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cr(OH)2+ = CrO2- + 2H+ + log_k -17.7456 + delta_h 0 kJ + -gamma 0 0 + # Id: 2113304 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +V+2 + H2O = VOH+ + H+ + log_k -6.487 + delta_h 59.81 kJ + -gamma 0 0 + # Id: 9003300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +V+3 + H2O = VOH+2 + H+ + log_k -2.297 + delta_h 43.81 kJ + -gamma 0 0 + # Id: 9013300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +V+3 + 2H2O = V(OH)2+ + 2H+ + log_k -6.274 + delta_h 0 kJ + -gamma 0 0 + # Id: 9013301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +V+3 + 3H2O = V(OH)3 + 3H+ + log_k -3.0843 + delta_h 0 kJ + -gamma 0 0 + # Id: 9013302 + # log K source: SCD3.02 (1978 TKa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 +2V+3 + 2H2O = V2(OH)2+4 + 2H+ + log_k -3.794 + delta_h 0 kJ + -gamma 0 0 + # Id: 9013304 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +2V+3 + 3H2O = V2(OH)3+3 + 3H+ + log_k -10.1191 + delta_h 0 kJ + -gamma 0 0 + # Id: 9013303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 +VO+2 + 2H2O = V(OH)3+ + H+ + log_k -5.697 + delta_h 0 kJ + -gamma 0 0 + # Id: 9023300 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +2VO+2 + 2H2O = H2V2O4+2 + 2H+ + log_k -6.694 + delta_h 53.62 kJ + -gamma 0 0 + # Id: 9023301 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +U+4 + H2O = UOH+3 + H+ + log_k -0.597 + delta_h 47.81 kJ + -gamma 0 0 + # Id: 8913300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +U+4 + 2H2O = U(OH)2+2 + 2H+ + log_k -2.27 + delta_h 74.1823 kJ + -gamma 0 0 + # Id: 8913301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 3H2O = U(OH)3+ + 3H+ + log_k -4.935 + delta_h 94.7467 kJ + -gamma 0 0 + # Id: 8913302 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 4H2O = U(OH)4 + 4H+ + log_k -8.498 + delta_h 103.596 kJ + -gamma 0 0 + # Id: 8913303 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 5H2O = U(OH)5- + 5H+ + log_k -13.12 + delta_h 115.374 kJ + -gamma 0 0 + # Id: 8913304 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +6U+4 + 15H2O = U6(OH)15+9 + 15H+ + log_k -17.155 + delta_h 0 kJ + -gamma 0 0 + # Id: 8913305 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +UO2+2 + H2O = UO2OH+ + H+ + log_k -5.897 + delta_h 47.81 kJ + -gamma 0 0 + # Id: 8933300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+ + log_k -5.574 + delta_h 41.82 kJ + -gamma 0 0 + # Id: 8933301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+ + log_k -15.585 + delta_h 108.05 kJ + -gamma 0 0 + # Id: 8933302 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Be+2 + H2O = BeOH+ + H+ + log_k -5.397 + delta_h 0 kJ + -gamma 6.5 0 + # Id: 1103301 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Be+2 + 2H2O = Be(OH)2 + 2H+ + log_k -13.594 + delta_h 0 kJ + -gamma 6.5 0 + # Id: 1103302 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Be+2 + 3H2O = Be(OH)3- + 3H+ + log_k -23.191 + delta_h 0 kJ + -gamma 6.5 0 + # Id: 1103303 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Be+2 + 4H2O = Be(OH)4-2 + 4H+ + log_k -37.388 + delta_h 0 kJ + -gamma 6.5 0 + # Id: 1103304 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +2Be+2 + H2O = Be2OH+3 + H+ + log_k -3.177 + delta_h 0 kJ + -gamma 6.5 0 + # Id: 1103305 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +3Be+2 + 3H2O = Be3(OH)3+3 + 3H+ + log_k -8.8076 + delta_h 0 kJ + -gamma 6.5 0 + # Id: 1103306 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +Mg+2 + H2O = MgOH+ + H+ + log_k -11.397 + delta_h 67.81 kJ + -gamma 6.5 0 + # Id: 4603300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ca+2 + H2O = CaOH+ + H+ + log_k -12.697 + delta_h 64.11 kJ + -gamma 6 0 + # Id: 1503300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Sr+2 + H2O = SrOH+ + H+ + log_k -13.177 + delta_h 60.81 kJ + -gamma 5 0 + # Id: 8003300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ba+2 + H2O = BaOH+ + H+ + log_k -13.357 + delta_h 60.81 kJ + -gamma 5 0 + # Id: 1003300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +H+ + F- = HF + log_k 3.17 + delta_h 13.3 kJ + -gamma 0 0 + # Id: 3302700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +H+ + 2F- = HF2- + log_k 3.75 + delta_h 17.4 kJ + -gamma 3.5 0 + # Id: 3302701 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +2F- + 2H+ = H2F2 + log_k 6.768 + delta_h 0 kJ + -gamma 0 0 + # Id: 3302702 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Sb(OH)3 + F- + H+ = SbOF + 2H2O + log_k 6.1864 + delta_h 0 kJ + -gamma 0 0 + # Id: 7402700 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +Sb(OH)3 + F- + H+ = Sb(OH)2F + H2O + log_k 6.1937 + delta_h 0 kJ + -gamma 0 0 + # Id: 7402702 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +H4SiO4 + 4H+ + 6F- = SiF6-2 + 4H2O + log_k 30.18 + delta_h -68 kJ + -gamma 5 0 + # Id: 7702700 + # log K source: Nord90 + # Delta H source: Nord90 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + 2H+ + F- = SnF+ + 2H2O + log_k 11.582 + delta_h 0 kJ + -gamma 0 0 + # Id: 7902701 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Sn(OH)2 + 2H+ + 2F- = SnF2 + 2H2O + log_k 14.386 + delta_h 0 kJ + -gamma 0 0 + # Id: 7902702 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Sn(OH)2 + 2H+ + 3F- = SnF3- + 2H2O + log_k 17.206 + delta_h 0 kJ + -gamma 0 0 + # Id: 7902703 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Sn(OH)6-2 + 6H+ + 6F- = SnF6-2 + 6H2O + log_k 33.5844 + delta_h 0 kJ + -gamma 0 0 + # Id: 7912701 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Pb+2 + F- = PbF+ + log_k 1.848 + delta_h 0 kJ + -gamma 0 0 + # Id: 6002700 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Pb+2 + 2F- = PbF2 + log_k 3.142 + delta_h 0 kJ + -gamma 0 0 + # Id: 6002701 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Pb+2 + 3F- = PbF3- + log_k 3.42 + delta_h 0 kJ + -gamma 0 0 + # Id: 6002702 + # log K source: SCD3.02 (1956 TKa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Pb+2 + 4F- = PbF4-2 + log_k 3.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 6002703 + # log K source: SCD3.02 (1956 TKa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +H3BO3 + 3H+ + 4F- = BF4- + 3H2O + log_k 19.912 + delta_h -18.67 kJ + -gamma 2.5 0 + # Id: 902703 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 + #T and ionic strength: 1.00 25.0 +Al+3 + F- = AlF+2 + log_k 7 + delta_h 4.6 kJ + -gamma 5.4 0 + # Id: 302700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Al+3 + 2F- = AlF2+ + log_k 12.6 + delta_h 8.3 kJ + -gamma 5.4 0 + # Id: 302701 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Al+3 + 3F- = AlF3 + log_k 16.7 + delta_h 8.7 kJ + -gamma 0 0 + # Id: 302702 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Al+3 + 4F- = AlF4- + log_k 19.4 + delta_h 8.7 kJ + -gamma 4.5 0 + # Id: 302703 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl+ + F- = TlF + log_k 0.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 8702700 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + F- = ZnF+ + log_k 1.3 + delta_h 11 kJ + -gamma 0 0 + # Id: 9502700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + F- = CdF+ + log_k 1.2 + delta_h 5 kJ + -gamma 0 0 + # Id: 1602700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2F- = CdF2 + log_k 1.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 1602701 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Hg(OH)2 + 2H+ + F- = HgF+ + 2H2O + log_k 7.763 + delta_h -35.72 kJ + -gamma 0 0 + # Id: 3612701 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 +Cu+2 + F- = CuF+ + log_k 1.8 + delta_h 13 kJ + -gamma 0 0 + # Id: 2312700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ag+ + F- = AgF + log_k 0.4 + delta_h 12 kJ + -gamma 0 0 + # Id: 202700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ni+2 + F- = NiF+ + log_k 1.4 + delta_h 7.1 kJ + -gamma 0 0 + # Id: 5402700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Co+2 + F- = CoF+ + log_k 1.5 + delta_h 9.2 kJ + -gamma 0 0 + # Id: 2002700 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Fe+3 + F- = FeF+2 + log_k 6.04 + delta_h 10 kJ + -gamma 5 0 + # Id: 2812700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Fe+3 + 2F- = FeF2+ + log_k 10.4675 + delta_h 17 kJ + -gamma 5 0 + # Id: 2812701 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 +Fe+3 + 3F- = FeF3 + log_k 13.617 + delta_h 29 kJ + -gamma 0 0 + # Id: 2812702 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 +Mn+2 + F- = MnF+ + log_k 1.6 + delta_h 11 kJ + -gamma 5 0 + # Id: 4702700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cr(OH)2+ + 2H+ + F- = CrF+2 + 2H2O + log_k 14.7688 + delta_h -70.2452 kJ + -gamma 0 0 + # Id: 2112700 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +VO+2 + F- = VOF+ + log_k 3.778 + delta_h 7.9 kJ + -gamma 0 0 + # Id: 9022700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +VO+2 + 2F- = VOF2 + log_k 6.352 + delta_h 14 kJ + -gamma 0 0 + # Id: 9022701 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +VO+2 + 3F- = VOF3- + log_k 7.902 + delta_h 20 kJ + -gamma 0 0 + # Id: 9022702 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +VO+2 + 4F- = VOF4-2 + log_k 8.508 + delta_h 26 kJ + -gamma 0 0 + # Id: 9022703 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +VO2+ + F- = VO2F + log_k 3.244 + delta_h 0 kJ + -gamma 0 0 + # Id: 9032700 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +VO2+ + 2F- = VO2F2- + log_k 5.804 + delta_h 0 kJ + -gamma 0 0 + # Id: 9032701 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +VO2+ + 3F- = VO2F3-2 + log_k 6.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 9032702 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +VO2+ + 4F- = VO2F4-3 + log_k 6.592 + delta_h 0 kJ + -gamma 0 0 + # Id: 9032703 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +U+4 + F- = UF+3 + log_k 9.3 + delta_h 21.1292 kJ + -gamma 0 0 + # Id: 8912700 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +U+4 + 2F- = UF2+2 + log_k 16.4 + delta_h 30.1248 kJ + -gamma 0 0 + # Id: 8912701 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +U+4 + 3F- = UF3+ + log_k 21.6 + delta_h 29.9156 kJ + -gamma 0 0 + # Id: 8912702 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +U+4 + 4F- = UF4 + log_k 23.64 + delta_h 19.2464 kJ + -gamma 0 0 + # Id: 8912703 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 5F- = UF5- + log_k 25.238 + delta_h 20.2924 kJ + -gamma 0 0 + # Id: 8912704 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 6F- = UF6-2 + log_k 27.718 + delta_h 13.8072 kJ + -gamma 0 0 + # Id: 8912705 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + F- = UO2F+ + log_k 5.14 + delta_h 1 kJ + -gamma 0 0 + # Id: 8932700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +UO2+2 + 2F- = UO2F2 + log_k 8.6 + delta_h 2 kJ + -gamma 0 0 + # Id: 8932701 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +UO2+2 + 3F- = UO2F3- + log_k 11 + delta_h 2 kJ + -gamma 0 0 + # Id: 8932702 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +UO2+2 + 4F- = UO2F4-2 + log_k 11.9 + delta_h 0.4 kJ + -gamma 0 0 + # Id: 8932703 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Be+2 + F- = BeF+ + log_k 5.249 + delta_h 0 kJ + -gamma 0 0 + # Id: 1102701 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Be+2 + 2F- = BeF2 + log_k 9.1285 + delta_h -4 kJ + -gamma 0 0 + # Id: 1102702 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Be+2 + 3F- = BeF3- + log_k 11.9085 + delta_h -8 kJ + -gamma 0 0 + # Id: 1102703 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Mg+2 + F- = MgF+ + log_k 2.05 + delta_h 13 kJ + -gamma 4.5 0 + # Id: 4602700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ca+2 + F- = CaF+ + log_k 1.038 + delta_h 14 kJ + -gamma 5 0 + # Id: 1502700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +Sr+2 + F- = SrF+ + log_k 0.548 + delta_h 16 kJ + -gamma 0 0 + # Id: 8002701 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 1.00 25.0 +Na+ + F- = NaF + log_k -0.2 + delta_h 12 kJ + -gamma 0 0 + # Id: 5002700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + 2H+ + Cl- = SnCl+ + 2H2O + log_k 8.734 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901801 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + 2H+ + 2Cl- = SnCl2 + 2H2O + log_k 9.524 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901802 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + 2H+ + 3Cl- = SnCl3- + 2H2O + log_k 8.3505 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901803 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 2.00 25.0 +Pb+2 + Cl- = PbCl+ + log_k 1.55 + delta_h 8.7 kJ + -gamma 0 0 + # Id: 6001800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Pb+2 + 2Cl- = PbCl2 + log_k 2.2 + delta_h 12 kJ + -gamma 0 0 + # Id: 6001801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Pb+2 + 3Cl- = PbCl3- + log_k 1.8 + delta_h 4 kJ + -gamma 0 0 + # Id: 6001802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Pb+2 + 4Cl- = PbCl4-2 + log_k 1.46 + delta_h 14.7695 kJ + -gamma 0 0 + # Id: 6001803 + # log K source: SCD3.02 (1984 SEa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Tl+ + Cl- = TlCl + log_k 0.51 + delta_h -6.2 kJ + -gamma 0 0 + # Id: 8701800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl+ + 2Cl- = TlCl2- + log_k 0.28 + delta_h 0 kJ + -gamma 0 0 + # Id: 8701801 + # log K source: SCD3.02 (1992 RAb) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + 3H+ + Cl- = TlCl+2 + 3H2O + log_k 11.011 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + 3H+ + 2Cl- = TlCl2+ + 3H2O + log_k 16.771 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + 3H+ + 3Cl- = TlCl3 + 3H2O + log_k 19.791 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + 3H+ + 4Cl- = TlCl4- + 3H2O + log_k 21.591 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711803 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + Cl- + 2H+ = TlOHCl+ + 2H2O + log_k 10.629 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711804 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + Cl- = ZnCl+ + log_k 0.4 + delta_h 5.4 kJ + -gamma 4 0 + # Id: 9501800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Zn+2 + 2Cl- = ZnCl2 + log_k 0.6 + delta_h 37 kJ + -gamma 0 0 + # Id: 9501801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Zn+2 + 3Cl- = ZnCl3- + log_k 0.5 + delta_h 39.999 kJ + -gamma 4 0 + # Id: 9501802 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + 4Cl- = ZnCl4-2 + log_k 0.199 + delta_h 45.8566 kJ + -gamma 5 0 + # Id: 9501803 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + H2O + Cl- = ZnOHCl + H+ + log_k -7.48 + delta_h 0 kJ + -gamma 0 0 + # Id: 9501804 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cd+2 + Cl- = CdCl+ + log_k 1.98 + delta_h 1 kJ + -gamma 0 0 + # Id: 1601800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2Cl- = CdCl2 + log_k 2.6 + delta_h 3 kJ + -gamma 0 0 + # Id: 1601801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + 3Cl- = CdCl3- + log_k 2.4 + delta_h 10 kJ + -gamma 0 0 + # Id: 1601802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + H2O + Cl- = CdOHCl + H+ + log_k -7.404 + delta_h 18.2213 kJ + -gamma 0 0 + # Id: 1601803 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Hg(OH)2 + 2H+ + Cl- = HgCl+ + 2H2O + log_k 13.494 + delta_h -62.72 kJ + -gamma 0 0 + # Id: 3611800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + 2Cl- = HgCl2 + 2H2O + log_k 20.194 + delta_h -92.42 kJ + -gamma 0 0 + # Id: 3611801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + 3Cl- = HgCl3- + 2H2O + log_k 21.194 + delta_h -94.02 kJ + -gamma 0 0 + # Id: 3611802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + 4Cl- = HgCl4-2 + 2H2O + log_k 21.794 + delta_h -100.72 kJ + -gamma 0 0 + # Id: 3611803 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + Cl- + I- + 2H+ = HgClI + 2H2O + log_k 25.532 + delta_h -135.3 kJ + -gamma 0 0 + # Id: 3611804 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Hg(OH)2 + H+ + Cl- = HgClOH + H2O + log_k 10.444 + delta_h -42.72 kJ + -gamma 0 0 + # Id: 3611805 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +Cu+2 + Cl- = CuCl+ + log_k 0.2 + delta_h 8.3 kJ + -gamma 4 0 + # Id: 2311800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cu+2 + 2Cl- = CuCl2 + log_k -0.26 + delta_h 44.183 kJ + -gamma 0 0 + # Id: 2311801 + # log K source: SCD3.02 (1989 IPa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cu+2 + 3Cl- = CuCl3- + log_k -2.29 + delta_h 57.279 kJ + -gamma 4 0 + # Id: 2311802 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cu+2 + 4Cl- = CuCl4-2 + log_k -4.59 + delta_h 32.5515 kJ + -gamma 5 0 + # Id: 2311803 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cu+ + 2Cl- = CuCl2- + log_k 5.42 + delta_h -1.7573 kJ + -gamma 4 0 + # Id: 2301800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cu+ + 3Cl- = CuCl3-2 + log_k 4.75 + delta_h 1.0878 kJ + -gamma 5 0 + # Id: 2301801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cu+ + Cl- = CuCl + log_k 3.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 2301802 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ag+ + Cl- = AgCl + log_k 3.31 + delta_h -12 kJ + -gamma 0 0 + # Id: 201800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ag+ + 2Cl- = AgCl2- + log_k 5.25 + delta_h -16 kJ + -gamma 0 0 + # Id: 201801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ag+ + 3Cl- = AgCl3-2 + log_k 5.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 201802 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ag+ + 4Cl- = AgCl4-3 + log_k 5.51 + delta_h 0 kJ + -gamma 0 0 + # Id: 201803 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Ni+2 + Cl- = NiCl+ + log_k 0.408 + delta_h 2 kJ + -gamma 0 0 + # Id: 5401800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +Ni+2 + 2Cl- = NiCl2 + log_k -1.89 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401801 + # log K source: SCD3.02 (1989 IPa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + Cl- = CoCl+ + log_k 0.539 + delta_h 2 kJ + -gamma 0 0 + # Id: 2001800 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Co+3 + Cl- = CoCl+2 + log_k 2.3085 + delta_h 16 kJ + -gamma 0 0 + # Id: 2011800 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Fe+3 + Cl- = FeCl+2 + log_k 1.48 + delta_h 23 kJ + -gamma 5 0 + # Id: 2811800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Fe+3 + 2Cl- = FeCl2+ + log_k 2.13 + delta_h 0 kJ + -gamma 5 0 + # Id: 2811801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Fe+3 + 3Cl- = FeCl3 + log_k 1.13 + delta_h 0 kJ + -gamma 0 0 + # Id: 2811802 + # log K source: Nord90 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Mn+2 + Cl- = MnCl+ + log_k 0.1 + delta_h 0 kJ + -gamma 5 0 + # Id: 4701800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 20.0 +Mn+2 + 2Cl- = MnCl2 + log_k 0.25 + delta_h 0 kJ + -gamma 0 0 + # Id: 4701801 + # log K source: Nord90 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Mn+2 + 3Cl- = MnCl3- + log_k -0.31 + delta_h 0 kJ + -gamma 5 0 + # Id: 4701802 + # log K source: Nord90 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cr(OH)2+ + 2H+ + Cl- = CrCl+2 + 2H2O + log_k 9.6808 + delta_h -103.62 kJ + -gamma 0 0 + # Id: 2111800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +Cr(OH)2+ + 2Cl- + 2H+ = CrCl2+ + 2H2O + log_k 8.658 + delta_h -39.2208 kJ + -gamma 0 0 + # Id: 2111801 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cr(OH)2+ + 2Cl- + H+ = CrOHCl2 + H2O + log_k 2.9627 + delta_h 0 kJ + -gamma 0 0 + # Id: 2111802 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +VO+2 + Cl- = VOCl+ + log_k 0.448 + delta_h 0 kJ + -gamma 0 0 + # Id: 9021800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +U+4 + Cl- = UCl+3 + log_k 1.7 + delta_h -20 kJ + -gamma 0 0 + # Id: 8911800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +UO2+2 + Cl- = UO2Cl+ + log_k 0.21 + delta_h 16 kJ + -gamma 0 0 + # Id: 8931800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Be+2 + Cl- = BeCl+ + log_k 0.2009 + delta_h 0 kJ + -gamma 5 0 + # Id: 1101801 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.70 20.0 +Sn(OH)2 + 2H+ + Br- = SnBr+ + 2H2O + log_k 8.254 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901301 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + 2H+ + 2Br- = SnBr2 + 2H2O + log_k 8.794 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901302 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + 2H+ + 3Br- = SnBr3- + 2H2O + log_k 7.48 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901303 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 3.00 25.0 +Pb+2 + Br- = PbBr+ + log_k 1.7 + delta_h 8 kJ + -gamma 0 0 + # Id: 6001300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Pb+2 + 2Br- = PbBr2 + log_k 2.6 + delta_h -4 kJ + -gamma 0 0 + # Id: 6001301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl+ + Br- = TlBr + log_k 0.91 + delta_h -12 kJ + -gamma 0 0 + # Id: 8701300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl+ + 2Br- = TlBr2- + log_k -0.384 + delta_h 12.36 kJ + -gamma 0 0 + # Id: 8701301 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 + #T and ionic strength: 4.00 25.0 +Tl+ + Br- + Cl- = TlBrCl- + log_k 0.8165 + delta_h 0 kJ + -gamma 0 0 + # Id: 8701302 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl+ + I- + Br- = TlIBr- + log_k 2.185 + delta_h 0 kJ + -gamma 0 0 + # Id: 8703802 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl(OH)3 + 3H+ + Br- = TlBr+2 + 3H2O + log_k 12.803 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Tl(OH)3 + 3H+ + 2Br- = TlBr2+ + 3H2O + log_k 20.711 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Tl(OH)3 + 3Br- + 3H+ = TlBr3 + 3H2O + log_k 27.0244 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711302 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl(OH)3 + 4Br- + 3H+ = TlBr4- + 3H2O + log_k 31.1533 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711303 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + Br- = ZnBr+ + log_k -0.07 + delta_h 1 kJ + -gamma 0 0 + # Id: 9501300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Zn+2 + 2Br- = ZnBr2 + log_k -0.98 + delta_h 0 kJ + -gamma 0 0 + # Id: 9501301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cd+2 + Br- = CdBr+ + log_k 2.15 + delta_h -3 kJ + -gamma 0 0 + # Id: 1601300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2Br- = CdBr2 + log_k 3 + delta_h -3 kJ + -gamma 0 0 + # Id: 1601301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + Br- = HgBr+ + 2H2O + log_k 15.803 + delta_h -81.92 kJ + -gamma 0 0 + # Id: 3611301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 +Hg(OH)2 + 2H+ + 2Br- = HgBr2 + 2H2O + log_k 24.2725 + delta_h -127.12 kJ + -gamma 0 0 + # Id: 3611302 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 +Hg(OH)2 + 2H+ + 3Br- = HgBr3- + 2H2O + log_k 26.7025 + delta_h -138.82 kJ + -gamma 0 0 + # Id: 3611303 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 +Hg(OH)2 + 2H+ + 4Br- = HgBr4-2 + 2H2O + log_k 27.933 + delta_h -153.72 kJ + -gamma 0 0 + # Id: 3611304 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 +Hg(OH)2 + Br- + Cl- + 2H+ = HgBrCl + 2H2O + log_k 22.1811 + delta_h -113.77 kJ + -gamma 0 0 + # Id: 3611305 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Hg(OH)2 + Br- + I- + 2H+ = HgBrI + 2H2O + log_k 27.3133 + delta_h -151.27 kJ + -gamma 0 0 + # Id: 3611306 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Hg(OH)2 + Br- + 3I- + 2H+ = HgBrI3-2 + 2H2O + log_k 34.2135 + delta_h 0 kJ + -gamma 0 0 + # Id: 3611307 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Hg(OH)2 + 2Br- + 2I- + 2H+ = HgBr2I2-2 + 2H2O + log_k 32.3994 + delta_h 0 kJ + -gamma 0 0 + # Id: 3611308 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Hg(OH)2 + 3Br- + I- + 2H+ = HgBr3I-2 + 2H2O + log_k 30.1528 + delta_h 0 kJ + -gamma 0 0 + # Id: 3611309 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Hg(OH)2 + H+ + Br- = HgBrOH + H2O + log_k 12.433 + delta_h 0 kJ + -gamma 0 0 + # Id: 3613301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Ag+ + Br- = AgBr + log_k 4.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 201300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ag+ + 2Br- = AgBr2- + log_k 7.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 201301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ag+ + 3Br- = AgBr3-2 + log_k 8.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 201302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ni+2 + Br- = NiBr+ + log_k 0.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cr(OH)2+ + Br- + 2H+ = CrBr+2 + 2H2O + log_k 7.5519 + delta_h -46.9068 kJ + -gamma 0 0 + # Id: 2111300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Be+2 + Br- = BeBr+ + log_k 0.1009 + delta_h 0 kJ + -gamma 5 0 + # Id: 1101301 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.70 20.0 +Pb+2 + I- = PbI+ + log_k 2 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Pb+2 + 2I- = PbI2 + log_k 3.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Tl+ + I- = TlI + log_k 1.4279 + delta_h 0 kJ + -gamma 0 0 + # Id: 8703800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl+ + 2I- = TlI2- + log_k 1.8588 + delta_h 0 kJ + -gamma 0 0 + # Id: 8703801 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl(OH)3 + 4I- + 3H+ = TlI4- + 3H2O + log_k 34.7596 + delta_h 0 kJ + -gamma 0 0 + # Id: 8713800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + I- = ZnI+ + log_k -2.0427 + delta_h -4 kJ + -gamma 0 0 + # Id: 9503800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 3.00 25.0 +Zn+2 + 2I- = ZnI2 + log_k -1.69 + delta_h 0 kJ + -gamma 0 0 + # Id: 9503801 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cd+2 + I- = CdI+ + log_k 2.28 + delta_h -9.6 kJ + -gamma 0 0 + # Id: 1603800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2I- = CdI2 + log_k 3.92 + delta_h -12 kJ + -gamma 0 0 + # Id: 1603801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + I- = HgI+ + 2H2O + log_k 19.603 + delta_h -111.22 kJ + -gamma 0 0 + # Id: 3613801 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Hg(OH)2 + 2H+ + 2I- = HgI2 + 2H2O + log_k 30.8225 + delta_h -182.72 kJ + -gamma 0 0 + # Id: 3613802 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Hg(OH)2 + 2H+ + 3I- = HgI3- + 2H2O + log_k 34.6025 + delta_h -194.22 kJ + -gamma 0 0 + # Id: 3613803 + # log K source: NIST46.4 + # Delta H source: NIST2.1.1 + #T and ionic strength: 0.50 25.0 +Hg(OH)2 + 2H+ + 4I- = HgI4-2 + 2H2O + log_k 36.533 + delta_h -220.72 kJ + -gamma 0 0 + # Id: 3613804 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Ag+ + I- = AgI + log_k 6.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 203800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 18.0 +Ag+ + 2I- = AgI2- + log_k 11.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 203801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 18.0 +Ag+ + 3I- = AgI3-2 + log_k 12.6 + delta_h -122 kJ + -gamma 0 0 + # Id: 203802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ag+ + 4I- = AgI4-3 + log_k 14.229 + delta_h 0 kJ + -gamma 0 0 + # Id: 203803 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 2.00 25.0 +Cr(OH)2+ + I- + 2H+ = CrI+2 + 2H2O + log_k 4.8289 + delta_h 0 kJ + -gamma 0 0 + # Id: 2113800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +H+ + HS- = H2S + log_k 7.02 + delta_h -22 kJ + -gamma 0 0 + # Id: 3307300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Pb+2 + 2HS- = Pb(HS)2 + log_k 15.27 + delta_h 0 kJ + -gamma 0 0 + # Id: 6007300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Pb+2 + 3HS- = Pb(HS)3- + log_k 16.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 6007301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl+ + HS- = TlHS + log_k 2.474 + delta_h 0 kJ + -gamma 0 0 + # Id: 8707300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +2Tl+ + HS- = Tl2HS+ + log_k 5.974 + delta_h 0 kJ + -gamma 0 0 + # Id: 8707301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +2Tl+ + 3HS- + H2O = Tl2OH(HS)3-2 + H+ + log_k 1.0044 + delta_h 0 kJ + -gamma 0 0 + # Id: 8707302 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +2Tl+ + 2HS- + 2H2O = Tl2(OH)2(HS)2-2 + 2H+ + log_k -11.0681 + delta_h 0 kJ + -gamma 0 0 + # Id: 8707303 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + 2HS- = Zn(HS)2 + log_k 12.82 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507300 + # log K source: DHa1993 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + 3HS- = Zn(HS)3- + log_k 16.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + 3HS- = ZnS(HS)2-2 + H+ + log_k 6.12 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507302 + # log K source: DHa1993 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + 2HS- + 2HS- = Zn(HS)4-2 + log_k 14.64 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507303 + # log K source: DHa1993 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + 2HS- = ZnS(HS)- + H+ + log_k 6.81 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507304 + # log K source: DHa1993 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cd+2 + HS- = CdHS+ + log_k 8.008 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Cd+2 + 2HS- = Cd(HS)2 + log_k 15.212 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Cd+2 + 3HS- = Cd(HS)3- + log_k 17.112 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Cd+2 + 4HS- = Cd(HS)4-2 + log_k 19.308 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Hg(OH)2 + 2HS- = HgS2-2 + 2H2O + log_k 29.414 + delta_h 0 kJ + -gamma 0 0 + # Id: 3617300 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +Hg(OH)2 + 2H+ + 2HS- = Hg(HS)2 + 2H2O + log_k 44.516 + delta_h 0 kJ + -gamma 0 0 + # Id: 3617301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +Hg(OH)2 + H+ + 2HS- = HgHS2- + 2H2O + log_k 38.122 + delta_h 0 kJ + -gamma 0 0 + # Id: 3617302 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +Cu+2 + 3HS- = Cu(HS)3- + log_k 25.899 + delta_h 0 kJ + -gamma 0 0 + # Id: 2317300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Ag+ + HS- = AgHS + log_k 13.8145 + delta_h 0 kJ + -gamma 0 0 + # Id: 207300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 +Ag+ + 2HS- = Ag(HS)2- + log_k 17.9145 + delta_h 0 kJ + -gamma 0 0 + # Id: 207301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 +Fe+2 + 2HS- = Fe(HS)2 + log_k 8.95 + delta_h 0 kJ + -gamma 0 0 + # Id: 2807300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Fe+2 + 3HS- = Fe(HS)3- + log_k 10.987 + delta_h 0 kJ + -gamma 0 0 + # Id: 2807301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +HS- = S2-2 + H+ + log_k -11.7828 + delta_h 46.4 kJ + -gamma 0 0 + -no_check + # Id: 7317300 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +HS- = S3-2 + H+ + log_k -10.7667 + delta_h 42.2 kJ + -gamma 0 0 + -no_check + # Id: 7317301 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +HS- = S4-2 + H+ + log_k -9.9608 + delta_h 39.3 kJ + -gamma 0 0 + -no_check + # Id: 7317302 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +HS- = S5-2 + H+ + log_k -9.3651 + delta_h 37.6 kJ + -gamma 0 0 + -no_check + # Id: 7317303 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +HS- = S6-2 + H+ + log_k -9.881 + delta_h 0 kJ + -gamma 0 0 + -no_check + # Id: 7317304 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +2Sb(OH)3 + 4HS- + 2H+ = Sb2S4-2 + 6H2O + log_k 49.3886 + delta_h -321.78 kJ + -gamma 0 0 + # Id: 7407300 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Cu+ + 2HS- = Cu(S4)2-3 + 2H+ + log_k 3.39 + delta_h 0 kJ + -gamma 23 0 + -no_check + # Id: 2307300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cu+ + 2HS- = CuS4S5-3 + 2H+ + log_k 2.66 + delta_h 0 kJ + -gamma 25 0 + -no_check + # Id: 2307301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Ag+ + 2HS- = Ag(S4)2-3 + 2H+ + log_k 0.991 + delta_h 0 kJ + -gamma 22 0 + -no_check + # Id: 207302 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Ag+ + 2HS- = AgS4S5-3 + 2H+ + log_k 0.68 + delta_h 0 kJ + -gamma 24 0 + -no_check + # Id: 207303 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Ag+ + 2HS- = Ag(HS)S4-2 + H+ + log_k 10.431 + delta_h 0 kJ + -gamma 15 0 + -no_check + # Id: 207304 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +H+ + SO4-2 = HSO4- + log_k 1.99 + delta_h 22 kJ + -gamma 4.5 0 + # Id: 3307320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +NH4+ + SO4-2 = NH4SO4- + log_k 1.03 + delta_h 0 kJ + -gamma 5 0 + # Id: 4907320 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Pb+2 + SO4-2 = PbSO4 + log_k 2.69 + delta_h 0 kJ + -gamma 0 0 + # Id: 6007320 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Pb+2 + 2SO4-2 = Pb(SO4)2-2 + log_k 3.47 + delta_h 0 kJ + -gamma 0 0 + # Id: 6007321 + # log K source: SCD3.02 (1960 RKa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Al+3 + SO4-2 = AlSO4+ + log_k 3.89 + delta_h 28 kJ + -gamma 4.5 0 + # Id: 307320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Al+3 + 2SO4-2 = Al(SO4)2- + log_k 4.92 + delta_h 11.9 kJ + -gamma 4.5 0 + # Id: 307321 + # log K source: Nord90 + # Delta H source: Nord90 + #T and ionic strength: 0.00 25.0 +Tl+ + SO4-2 = TlSO4- + log_k 1.37 + delta_h -0.8 kJ + -gamma 0 0 + # Id: 8707320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Zn+2 + SO4-2 = ZnSO4 + log_k 2.34 + delta_h 6.2 kJ + -gamma 0 0 + # Id: 9507320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Zn+2 + 2SO4-2 = Zn(SO4)2-2 + log_k 3.28 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507321 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cd+2 + SO4-2 = CdSO4 + log_k 2.37 + delta_h 8.7 kJ + -gamma 0 0 + # Id: 1607320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2SO4-2 = Cd(SO4)2-2 + log_k 3.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607321 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Hg(OH)2 + 2H+ + SO4-2 = HgSO4 + 2H2O + log_k 8.612 + delta_h 0 kJ + -gamma 0 0 + # Id: 3617320 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Cu+2 + SO4-2 = CuSO4 + log_k 2.36 + delta_h 8.7 kJ + -gamma 0 0 + # Id: 2317320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ag+ + SO4-2 = AgSO4- + log_k 1.3 + delta_h 6.2 kJ + -gamma 0 0 + # Id: 207320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ni+2 + SO4-2 = NiSO4 + log_k 2.3 + delta_h 5.8 kJ + -gamma 0 0 + # Id: 5407320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ni+2 + 2SO4-2 = Ni(SO4)2-2 + log_k 0.82 + delta_h 0 kJ + -gamma 0 0 + # Id: 5407321 + # log K source: SCD3.02 (1978 BLa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + SO4-2 = CoSO4 + log_k 2.3 + delta_h 6.2 kJ + -gamma 0 0 + # Id: 2007320 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Fe+2 + SO4-2 = FeSO4 + log_k 2.39 + delta_h 8 kJ + -gamma 0 0 + # Id: 2807320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Fe+3 + SO4-2 = FeSO4+ + log_k 4.05 + delta_h 25 kJ + -gamma 5 0 + # Id: 2817320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Fe+3 + 2SO4-2 = Fe(SO4)2- + log_k 5.38 + delta_h 19.2 kJ + -gamma 0 0 + # Id: 2817321 + # log K source: Nord90 + # Delta H source: Nord90 + #T and ionic strength: 0.00 25.0 +Mn+2 + SO4-2 = MnSO4 + log_k 2.25 + delta_h 8.7 kJ + -gamma 0 0 + # Id: 4707320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cr(OH)2+ + 2H+ + SO4-2 = CrSO4+ + 2H2O + log_k 12.9371 + delta_h -98.62 kJ + -gamma 0 0 + # Id: 2117320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 50.0 +Cr(OH)2+ + H+ + SO4-2 = CrOHSO4 + H2O + log_k 8.2871 + delta_h 0 kJ + -gamma 0 0 + # Id: 2117321 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +2Cr(OH)2+ + SO4-2 + 2H+ = Cr2(OH)2SO4+2 + 2H2O + log_k 16.155 + delta_h 0 kJ + -gamma 0 0 + # Id: 2117323 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +2Cr(OH)2+ + 2SO4-2 + 2H+ = Cr2(OH)2(SO4)2 + 2H2O + log_k 17.9288 + delta_h 0 kJ + -gamma 0 0 + # Id: 2117324 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + SO4-2 = USO4+2 + log_k 6.6 + delta_h 8 kJ + -gamma 0 0 + # Id: 8917320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +U+4 + 2SO4-2 = U(SO4)2 + log_k 10.5 + delta_h 33 kJ + -gamma 0 0 + # Id: 8917321 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +UO2+2 + SO4-2 = UO2SO4 + log_k 3.18 + delta_h 20 kJ + -gamma 0 0 + # Id: 8937320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +UO2+2 + 2SO4-2 = UO2(SO4)2-2 + log_k 4.3 + delta_h 38 kJ + -gamma 0 0 + # Id: 8937321 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +V+3 + SO4-2 = VSO4+ + log_k 2.674 + delta_h 0 kJ + -gamma 0 0 + # Id: 9017320 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +VO+2 + SO4-2 = VOSO4 + log_k 2.44 + delta_h 17 kJ + -gamma 0 0 + # Id: 9027320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +VO2+ + SO4-2 = VO2SO4- + log_k 1.378 + delta_h 0 kJ + -gamma 0 0 + # Id: 9037320 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +Be+2 + SO4-2 = BeSO4 + log_k 2.19 + delta_h 29 kJ + -gamma 0 0 + # Id: 1107321 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Be+2 + 2SO4-2 = Be(SO4)2-2 + log_k 2.596 + delta_h 0 kJ + -gamma 0 0 + # Id: 1107322 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Mg+2 + SO4-2 = MgSO4 + log_k 2.26 + delta_h 5.8 kJ + -gamma 0 0 + # Id: 4607320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ca+2 + SO4-2 = CaSO4 + log_k 2.36 + delta_h 7.1 kJ + -gamma 0 0 + # Id: 1507320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Sr+2 + SO4-2 = SrSO4 + log_k 2.3 + delta_h 8 kJ + -gamma 0 0 + # Id: 8007321 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Li+ + SO4-2 = LiSO4- + log_k 0.64 + delta_h 0 kJ + -gamma 5 0 + # Id: 4407320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Na+ + SO4-2 = NaSO4- + log_k 0.73 + delta_h 1 kJ + -gamma 5.4 0 + # Id: 5007320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +K+ + SO4-2 = KSO4- + log_k 0.85 + delta_h 4.1 kJ + -gamma 5.4 0 + # Id: 4107320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +HSe- + H+ = H2Se + log_k 3.89 + delta_h 3.3 kJ + -gamma 0 0 + # Id: 3307600 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 + #T and ionic strength: 0.00 25.0 +2Ag+ + HSe- = Ag2Se + H+ + log_k 34.911 + delta_h 0 kJ + -gamma 0 0 + # Id: 207600 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Ag+ + H2O + 2HSe- = AgOH(Se)2-4 + 3H+ + log_k -20.509 + delta_h 0 kJ + -gamma 0 0 + # Id: 207601 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Mn+2 + HSe- = MnSe + H+ + log_k -5.385 + delta_h 0 kJ + -gamma 0 0 + # Id: 4707600 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +HSeO3- = SeO3-2 + H+ + log_k -8.4 + delta_h 5.02 kJ + -gamma 0 0 + # Id: 3307611 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +HSeO3- + H+ = H2SeO3 + log_k 2.63 + delta_h 6.2 kJ + -gamma 0 0 + # Id: 3307610 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2HSeO3- = Cd(SeO3)2-2 + 2H+ + log_k -10.884 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607610 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Ag+ + HSeO3- = AgSeO3- + H+ + log_k -5.592 + delta_h 0 kJ + -gamma 0 0 + # Id: 207610 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Ag+ + 2HSeO3- = Ag(SeO3)2-3 + 2H+ + log_k -13.04 + delta_h 0 kJ + -gamma 0 0 + # Id: 207611 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Fe+3 + HSeO3- = FeHSeO3+2 + log_k 3.422 + delta_h 25 kJ + -gamma 0 0 + # Id: 2817610 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +SeO4-2 + H+ = HSeO4- + log_k 1.7 + delta_h 23 kJ + -gamma 0 0 + # Id: 3307620 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Zn+2 + SeO4-2 = ZnSeO4 + log_k 2.19 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507620 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + 2SeO4-2 = Zn(SeO4)2-2 + log_k 2.196 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507621 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Cd+2 + SeO4-2 = CdSeO4 + log_k 2.27 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607620 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ni+2 + SeO4-2 = NiSeO4 + log_k 2.67 + delta_h 14 kJ + -gamma 0 0 + # Id: 5407620 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Co+2 + SeO4-2 = CoSeO4 + log_k 2.7 + delta_h 12 kJ + -gamma 0 0 + # Id: 2007621 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Mn+2 + SeO4-2 = MnSeO4 + log_k 2.43 + delta_h 14 kJ + -gamma 0 0 + # Id: 4707620 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +NH4+ = NH3 + H+ + log_k -9.244 + delta_h -52 kJ + -gamma 0 0 + # Id: 3304900 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ag+ + NH4+ = AgNH3+ + H+ + log_k -5.934 + delta_h -72 kJ + -gamma 0 0 + # Id: 204901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ag+ + 2NH4+ = Ag(NH3)2+ + 2H+ + log_k -11.268 + delta_h -160 kJ + -gamma 0 0 + # Id: 204902 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + H+ + NH4+ = HgNH3+2 + 2H2O + log_k 5.75 + delta_h 0 kJ + -gamma 0 0 + # Id: 3614900 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 2.00 22.0 +Hg(OH)2 + 2NH4+ = Hg(NH3)2+2 + 2H2O + log_k 5.506 + delta_h -246.72 kJ + -gamma 0 0 + # Id: 3614901 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 +Hg(OH)2 + 3NH4+ = Hg(NH3)3+2 + 2H2O + H+ + log_k -3.138 + delta_h -312.72 kJ + -gamma 0 0 + # Id: 3614902 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 2.00 25.0 +Hg(OH)2 + 4NH4+ = Hg(NH3)4+2 + 2H2O + 2H+ + log_k -11.482 + delta_h -379.72 kJ + -gamma 0 0 + # Id: 3614903 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.10 25.0 +Cu+2 + NH4+ = CuNH3+2 + H+ + log_k -5.234 + delta_h -72 kJ + -gamma 0 0 + # Id: 2314901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ni+2 + NH4+ = NiNH3+2 + H+ + log_k -6.514 + delta_h -67 kJ + -gamma 0 0 + # Id: 5404901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Ni+2 + 2NH4+ = Ni(NH3)2+2 + 2H+ + log_k -13.598 + delta_h -111.6 kJ + -gamma 0 0 + # Id: 5404902 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Co+2 + NH4+ = Co(NH3)+2 + H+ + log_k -7.164 + delta_h -65 kJ + -gamma 0 0 + # Id: 2004900 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Co+2 + 2NH4+ = Co(NH3)2+2 + 2H+ + log_k -14.778 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004901 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 2.00 25.0 +Co+2 + 3NH4+ = Co(NH3)3+2 + 3H+ + log_k -22.922 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004902 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 2.00 25.0 +Co+2 + 4NH4+ = Co(NH3)4+2 + 4H+ + log_k -31.446 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004903 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 2.00 30.0 +Co+2 + 5NH4+ = Co(NH3)5+2 + 5H+ + log_k -40.47 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004904 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 2.00 30.0 +Co+3 + 6NH4+ + H2O = Co(NH3)6OH+2 + 7H+ + log_k -43.7148 + delta_h 0 kJ + -gamma 0 0 + # Id: 2014901 + # log K source: NIST2.1.1 + # Delta H source: MTQ3.11 + #T and ionic strength: +Co+3 + 5NH4+ + Cl- = Co(NH3)5Cl+2 + 5H+ + log_k -17.9584 + delta_h 113.38 kJ + -gamma 0 0 + # Id: 2014902 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Co+3 + 6NH4+ + Cl- = Co(NH3)6Cl+2 + 6H+ + log_k -33.9179 + delta_h 104.34 kJ + -gamma 0 0 + # Id: 2014903 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Co+3 + 6NH4+ + Br- = Co(NH3)6Br+2 + 6H+ + log_k -33.8884 + delta_h 110.57 kJ + -gamma 0 0 + # Id: 2014904 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Co+3 + 6NH4+ + I- = Co(NH3)6I+2 + 6H+ + log_k -33.4808 + delta_h 115.44 kJ + -gamma 0 0 + # Id: 2014905 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Co+3 + 6NH4+ + SO4-2 = Co(NH3)6SO4+ + 6H+ + log_k -28.9926 + delta_h 124.5 kJ + -gamma 0 0 + # Id: 2014906 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Cr(OH)2+ + 6NH4+ = Cr(NH3)6+3 + 2H2O + 4H+ + log_k -32.8952 + delta_h 0 kJ + -gamma 0 0 + # Id: 2114900 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 4.50 25.0 +Cr(OH)2+ + 5NH4+ = Cr(NH3)5OH+2 + 4H+ + H2O + log_k -30.2759 + delta_h 0 kJ + -gamma 0 0 + # Id: 2114901 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cr(OH)2+ + 6NH4+ + Cl- = Cr(NH3)6Cl+2 + 2H2O + 4H+ + log_k -31.7932 + delta_h 0 kJ + -gamma 0 0 + # Id: 2114904 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cr(OH)2+ + 6NH4+ + Br- = Cr(NH3)6Br+2 + 4H+ + 2H2O + log_k -31.887 + delta_h 0 kJ + -gamma 0 0 + # Id: 2114905 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cr(OH)2+ + 6NH4+ + I- = Cr(NH3)6I+2 + 4H+ + 2H2O + log_k -32.008 + delta_h 0 kJ + -gamma 0 0 + # Id: 2114906 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +#Cr(OH)2+ + 4NH4+ = cis+ + 4H+ +# log_k -29.8574 +# delta_h 0 kJ +# -gamma 0 0 +# # Id: 4902113 +# # log K source: MTQ3.11 +# # Delta H source: MTQ3.11 +# #T and ionic strength: +#Cr(OH)2+ + 4NH4+ = trans+ + 4H+ +# log_k -30.5537 +# delta_h 0 kJ +# -gamma 0 0 +# # Id: 4902114 +# # log K source: MTQ3.11 +# # Delta H source: MTQ3.11 +# #T and ionic strength: +Ca+2 + NH4+ = CaNH3+2 + H+ + log_k -9.144 + delta_h 0 kJ + -gamma 0 0 + # Id: 1504901 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Ca+2 + 2NH4+ = Ca(NH3)2+2 + 2H+ + log_k -18.788 + delta_h 0 kJ + -gamma 0 0 + # Id: 1504902 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Sr+2 + NH4+ = SrNH3+2 + H+ + log_k -9.344 + delta_h 0 kJ + -gamma 0 0 + # Id: 8004901 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Ba+2 + NH4+ = BaNH3+2 + H+ + log_k -9.444 + delta_h 0 kJ + -gamma 0 0 + # Id: 1004901 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Tl+ + NO2- = TlNO2 + log_k 0.83 + delta_h 0 kJ + -gamma 0 0 + # Id: 8704910 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ag+ + NO2- = AgNO2 + log_k 2.32 + delta_h -29 kJ + -gamma 0 0 + # Id: 204911 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ag+ + 2NO2- = Ag(NO2)2- + log_k 2.51 + delta_h -46 kJ + -gamma 0 0 + # Id: 204910 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cu+2 + NO2- = CuNO2+ + log_k 2.02 + delta_h 0 kJ + -gamma 0 0 + # Id: 2314911 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cu+2 + 2NO2- = Cu(NO2)2 + log_k 3.03 + delta_h 0 kJ + -gamma 0 0 + # Id: 2314912 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + NO2- = CoNO2+ + log_k 0.848 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004911 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Sn(OH)2 + 2H+ + NO3- = SnNO3+ + 2H2O + log_k 7.942 + delta_h 0 kJ + -gamma 0 0 + # Id: 7904921 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Pb+2 + NO3- = PbNO3+ + log_k 1.17 + delta_h 2 kJ + -gamma 0 0 + # Id: 6004920 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Pb+2 + 2NO3- = Pb(NO3)2 + log_k 1.4 + delta_h -6.6 kJ + -gamma 0 0 + # Id: 6004921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Tl+ + NO3- = TlNO3 + log_k 0.33 + delta_h -2 kJ + -gamma 0 0 + # Id: 8704920 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Tl(OH)3 + NO3- + 3H+ = TlNO3+2 + 3H2O + log_k 7.0073 + delta_h 0 kJ + -gamma 0 0 + # Id: 8714920 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cd+2 + NO3- = CdNO3+ + log_k 0.5 + delta_h -21 kJ + -gamma 0 0 + # Id: 1604920 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2NO3- = Cd(NO3)2 + log_k 0.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 1604921 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + NO3- = HgNO3+ + 2H2O + log_k 5.7613 + delta_h 0 kJ + -gamma 0 0 + # Id: 3614920 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 +Hg(OH)2 + 2H+ + 2NO3- = Hg(NO3)2 + 2H2O + log_k 5.38 + delta_h 0 kJ + -gamma 0 0 + # Id: 3614921 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 +Cu+2 + NO3- = CuNO3+ + log_k 0.5 + delta_h -4.1 kJ + -gamma 0 0 + # Id: 2314921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cu+2 + 2NO3- = Cu(NO3)2 + log_k -0.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2314922 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + NO3- = ZnNO3+ + log_k 0.4 + delta_h -4.6 kJ + -gamma 0 0 + # Id: 9504921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Zn+2 + 2NO3- = Zn(NO3)2 + log_k -0.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 9504922 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ag+ + NO3- = AgNO3 + log_k -0.1 + delta_h 22.6 kJ + -gamma 0 0 + # Id: 204920 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ni+2 + NO3- = NiNO3+ + log_k 0.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 5404921 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + NO3- = CoNO3+ + log_k 0.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004921 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Co+2 + 2NO3- = Co(NO3)2 + log_k 0.5085 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004922 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Fe+3 + NO3- = FeNO3+2 + log_k 1 + delta_h -37 kJ + -gamma 0 0 + # Id: 2814921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Mn+2 + NO3- = MnNO3+ + log_k 0.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 4704921 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Mn+2 + 2NO3- = Mn(NO3)2 + log_k 0.6 + delta_h -1.6569 kJ + -gamma 0 0 + # Id: 4704920 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cr(OH)2+ + NO3- + 2H+ = CrNO3+2 + 2H2O + log_k 8.2094 + delta_h -65.4378 kJ + -gamma 0 0 + # Id: 2114920 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + NO3- = UO2NO3+ + log_k 0.3 + delta_h -12 kJ + -gamma 0 0 + # Id: 8934921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +VO2+ + NO3- = VO2NO3 + log_k -0.296 + delta_h 0 kJ + -gamma 0 0 + # Id: 9034920 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 +Ca+2 + NO3- = CaNO3+ + log_k 0.5 + delta_h -5.4 kJ + -gamma 0 0 + # Id: 1504921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sr+2 + NO3- = SrNO3+ + log_k 0.6 + delta_h -10 kJ + -gamma 0 0 + # Id: 8004921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ba+2 + NO3- = BaNO3+ + log_k 0.7 + delta_h -13 kJ + -gamma 0 0 + # Id: 1004921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +H+ + Cyanide- = HCyanide + log_k 9.21 + delta_h -43.63 kJ + -gamma 0 0 + # Id: 3301431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cd+2 + Cyanide- = CdCyanide+ + log_k 6.01 + delta_h -30 kJ + -gamma 0 0 + # Id: 1601431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2Cyanide- = Cd(Cyanide)2 + log_k 11.12 + delta_h -54.3 kJ + -gamma 0 0 + # Id: 1601432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cd+2 + 3Cyanide- = Cd(Cyanide)3- + log_k 15.65 + delta_h -90.3 kJ + -gamma 0 0 + # Id: 1601433 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cd+2 + 4Cyanide- = Cd(Cyanide)4-2 + log_k 17.92 + delta_h -112 kJ + -gamma 0 0 + # Id: 1601434 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + Cyanide- = HgCyanide+ + 2H2O + log_k 23.194 + delta_h -136.72 kJ + -gamma 0 0 + # Id: 3611431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + 2Cyanide- = Hg(Cyanide)2 + 2H2O + log_k 38.944 + delta_h 154.28 kJ + -gamma 0 0 + # Id: 3611432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + 3Cyanide- = Hg(Cyanide)3- + 2H2O + log_k 42.504 + delta_h -262.72 kJ + -gamma 0 0 + # Id: 3611433 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + 4Cyanide- = Hg(Cyanide)4-2 + 2H2O + log_k 45.164 + delta_h -288.72 kJ + -gamma 0 0 + # Id: 3611434 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cu+ + 2Cyanide- = Cu(Cyanide)2- + log_k 21.9145 + delta_h -121 kJ + -gamma 0 0 + # Id: 2301432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Cu+ + 3Cyanide- = Cu(Cyanide)3-2 + log_k 27.2145 + delta_h -167.4 kJ + -gamma 0 0 + # Id: 2301433 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cu+ + 4Cyanide- = Cu(Cyanide)4-3 + log_k 28.7145 + delta_h -214.2 kJ + -gamma 0 0 + # Id: 2301431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ag+ + 2Cyanide- = Ag(Cyanide)2- + log_k 20.48 + delta_h -137 kJ + -gamma 0 0 + # Id: 201432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ag+ + 3Cyanide- = Ag(Cyanide)3-2 + log_k 21.7 + delta_h -140 kJ + -gamma 0 0 + # Id: 201433 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ag+ + H2O + Cyanide- = Ag(Cyanide)OH- + H+ + log_k -0.777 + delta_h 0 kJ + -gamma 0 0 + # Id: 201431 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ni+2 + 4Cyanide- = Ni(Cyanide)4-2 + log_k 30.2 + delta_h -180 kJ + -gamma 0 0 + # Id: 5401431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ni+2 + 4Cyanide- + H+ = NiH(Cyanide)4- + log_k 36.0289 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401432 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +Ni+2 + 4Cyanide- + 2H+ = NiH2Cyanide4 + log_k 40.7434 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401433 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +Ni+2 + 4Cyanide- + 3H+ = NiH3(Cyanide)4+ + log_k 43.3434 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401434 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +Co+2 + 3Cyanide- = Co(Cyanide)3- + log_k 14.312 + delta_h 0 kJ + -gamma 0 0 + # Id: 2001431 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 +Co+2 + 5Cyanide- = Co(Cyanide)5-3 + log_k 23 + delta_h -257 kJ + -gamma 0 0 + # Id: 2001432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 1.00 25.0 +Fe+2 + 6Cyanide- = Fe(Cyanide)6-4 + log_k 35.4 + delta_h -358 kJ + -gamma 0 0 + # Id: 2801431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +H+ + Fe+2 + 6Cyanide- = HFe(Cyanide)6-3 + log_k 39.71 + delta_h -356 kJ + -gamma 0 0 + # Id: 2801432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +2H+ + Fe+2 + 6Cyanide- = H2Fe(Cyanide)6-2 + log_k 42.11 + delta_h -352 kJ + -gamma 0 0 + # Id: 2801433 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Fe+3 + 6Cyanide- = Fe(Cyanide)6-3 + log_k 43.6 + delta_h -293 kJ + -gamma 0 0 + # Id: 2811431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +2Fe+3 + 6Cyanide- = Fe2(Cyanide)6 + log_k 47.6355 + delta_h -218 kJ + -gamma 0 0 + # Id: 2811432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Sn(OH)2 + Fe+3 + 6Cyanide- + 2H+ = SnFe(Cyanide)6- + 2H2O + log_k 53.54 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901431 + # log K source: Ba1987 + # Delta H source: + #T and ionic strength: 0.00 25.0 +NH4+ + Fe+2 + 6Cyanide- = NH4Fe(Cyanide)6-3 + log_k 37.7 + delta_h -354 kJ + -gamma 0 0 + # Id: 4901431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Tl+ + Fe+2 + 6Cyanide- = TlFe(Cyanide)6-3 + log_k 38.4 + delta_h -365.5 kJ + -gamma 0 0 + # Id: 8701432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Mg+2 + Fe+3 + 6Cyanide- = MgFe(Cyanide)6- + log_k 46.39 + delta_h -290 kJ + -gamma 0 0 + # Id: 4601431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Mg+2 + Fe+2 + 6Cyanide- = MgFe(Cyanide)6-2 + log_k 39.21 + delta_h -346 kJ + -gamma 0 0 + # Id: 4601432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ca+2 + Fe+3 + 6Cyanide- = CaFe(Cyanide)6- + log_k 46.43 + delta_h -291 kJ + -gamma 0 0 + # Id: 1501431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ca+2 + Fe+2 + 6Cyanide- = CaFe(Cyanide)6-2 + log_k 39.1 + delta_h -347 kJ + -gamma 0 0 + # Id: 1501432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +2Ca+2 + Fe+2 + 6Cyanide- = Ca2Fe(Cyanide)6 + log_k 40.6 + delta_h -350.201 kJ + -gamma 0 0 + # Id: 1501433 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Sr+2 + Fe+3 + 6Cyanide- = SrFe(Cyanide)6- + log_k 46.45 + delta_h -292 kJ + -gamma 0 0 + # Id: 8001431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sr+2 + Fe+2 + 6Cyanide- = SrFe(Cyanide)6-2 + log_k 39.1 + delta_h -350 kJ + -gamma 0 0 + # Id: 8001432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ba+2 + Fe+2 + 6Cyanide- = BaFe(Cyanide)6-2 + log_k 39.19 + delta_h -342 kJ + -gamma 0 0 + # Id: 1001430 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ba+2 + Fe+3 + 6Cyanide- = BaFe(Cyanide)6- + log_k 46.48 + delta_h -292 kJ + -gamma 0 0 + # Id: 1001431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Na+ + Fe+2 + 6Cyanide- = NaFe(Cyanide)6-3 + log_k 37.6 + delta_h -354 kJ + -gamma 0 0 + # Id: 5001431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +K+ + Fe+2 + 6Cyanide- = KFe(Cyanide)6-3 + log_k 37.75 + delta_h -353.9 kJ + -gamma 0 0 + # Id: 4101433 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +K+ + Fe+3 + 6Cyanide- = KFe(Cyanide)6-2 + log_k 45.04 + delta_h -291 kJ + -gamma 0 0 + # Id: 4101430 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +H+ + PO4-3 = HPO4-2 + log_k 12.375 + delta_h -15 kJ + -gamma 5 0 + # Id: 3305800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +2H+ + PO4-3 = H2PO4- + log_k 19.573 + delta_h -18 kJ + -gamma 5.4 0 + # Id: 3305801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +3H+ + PO4-3 = H3PO4 + log_k 21.721 + delta_h -10.1 kJ + -gamma 0 0 + # Id: 3305802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Co+2 + H+ + PO4-3 = CoHPO4 + log_k 15.4128 + delta_h 0 kJ + -gamma 0 0 + # Id: 2005800 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +Fe+2 + 2H+ + PO4-3 = FeH2PO4+ + log_k 22.273 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 2805800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Fe+2 + H+ + PO4-3 = FeHPO4 + log_k 15.975 + delta_h 0 kJ + -gamma 0 0 + # Id: 2805801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Fe+3 + 2H+ + PO4-3 = FeH2PO4+2 + log_k 23.8515 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 2815801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Fe+3 + H+ + PO4-3 = FeHPO4+ + log_k 22.292 + delta_h -30.5432 kJ + -gamma 5.4 0 + # Id: 2815800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Cr(OH)2+ + 4H+ + PO4-3 = CrH2PO4+2 + 2H2O + log_k 31.9068 + delta_h 0 kJ + -gamma 0 0 + # Id: 2115800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + PO4-3 + H+ = UHPO4+2 + log_k 24.443 + delta_h 31.38 kJ + -gamma 0 0 + # Id: 8915800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 2PO4-3 + 2H+ = U(HPO4)2 + log_k 46.833 + delta_h 7.1128 kJ + -gamma 0 0 + # Id: 8915801 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 3PO4-3 + 3H+ = U(HPO4)3-2 + log_k 67.564 + delta_h -32.6352 kJ + -gamma 0 0 + # Id: 8915802 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 4PO4-3 + 4H+ = U(HPO4)4-4 + log_k 88.483 + delta_h -110.876 kJ + -gamma 0 0 + # Id: 8915803 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + H+ + PO4-3 = UO2HPO4 + log_k 19.655 + delta_h -8.7864 kJ + -gamma 0 0 + # Id: 8935800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +UO2+2 + 2PO4-3 + 2H+ = UO2(HPO4)2-2 + log_k 42.988 + delta_h -47.6934 kJ + -gamma 0 0 + # Id: 8935801 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + 2H+ + PO4-3 = UO2H2PO4+ + log_k 22.833 + delta_h -15.4808 kJ + -gamma 0 0 + # Id: 8935802 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +UO2+2 + 2PO4-3 + 4H+ = UO2(H2PO4)2 + log_k 44.7 + delta_h -69.036 kJ + -gamma 0 0 + # Id: 8935803 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + 3PO4-3 + 6H+ = UO2(H2PO4)3- + log_k 66.245 + delta_h -119.662 kJ + -gamma 0 0 + # Id: 8935804 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + PO4-3 = UO2PO4- + log_k 13.25 + delta_h 0 kJ + -gamma 0 0 + # Id: 8935805 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Mg+2 + PO4-3 = MgPO4- + log_k 4.654 + delta_h 12.9704 kJ + -gamma 5.4 0 + # Id: 4605800 + # log K source: SCD3.02 (1993 GMa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.20 25.0 +Mg+2 + 2H+ + PO4-3 = MgH2PO4+ + log_k 21.2561 + delta_h -4.6861 kJ + -gamma 5.4 0 + # Id: 4605801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 37.0 +Mg+2 + H+ + PO4-3 = MgHPO4 + log_k 15.175 + delta_h -3 kJ + -gamma 0 0 + # Id: 4605802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ca+2 + H+ + PO4-3 = CaHPO4 + log_k 15.035 + delta_h -3 kJ + -gamma 0 0 + # Id: 1505800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ca+2 + PO4-3 = CaPO4- + log_k 6.46 + delta_h 12.9704 kJ + -gamma 5.4 0 + # Id: 1505801 + # log K source: SCD3.02 (1993 GMa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ca+2 + 2H+ + PO4-3 = CaH2PO4+ + log_k 20.923 + delta_h -6 kJ + -gamma 5.4 0 + # Id: 1505802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Sr+2 + H+ + PO4-3 = SrHPO4 + log_k 14.8728 + delta_h 0 kJ + -gamma 0 0 + # Id: 8005800 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +Sr+2 + 2H+ + PO4-3 = SrH2PO4+ + log_k 20.4019 + delta_h 0 kJ + -gamma 0 0 + # Id: 8005801 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 +Na+ + H+ + PO4-3 = NaHPO4- + log_k 13.445 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 5005800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +K+ + H+ + PO4-3 = KHPO4- + log_k 13.255 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 4105800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +H3AsO3 = AsO3-3 + 3H+ + log_k -34.744 + delta_h 84.726 kJ + -gamma 0 0 + # Id: 3300602 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +H3AsO3 = HAsO3-2 + 2H+ + log_k -21.33 + delta_h 59.4086 kJ + -gamma 0 0 + # Id: 3300601 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +H3AsO3 = H2AsO3- + H+ + log_k -9.29 + delta_h 27.41 kJ + -gamma 0 0 + # Id: 3300600 + # log K source: NIST46.4 + # Delta H source: NIST2.1.1 + #T and ionic strength: 0.00 25.0 +H3AsO3 + H+ = H4AsO3+ + log_k -0.305 + delta_h 0 kJ + -gamma 0 0 + # Id: 3300603 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +H3AsO4 = AsO4-3 + 3H+ + log_k -20.7 + delta_h 12.9 kJ + -gamma 0 0 + # Id: 3300613 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +H3AsO4 = HAsO4-2 + 2H+ + log_k -9.2 + delta_h -4.1 kJ + -gamma 0 0 + # Id: 3300612 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +H3AsO4 = H2AsO4- + H+ + log_k -2.24 + delta_h -7.1 kJ + -gamma 0 0 + # Id: 3300611 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sb(OH)3 + H2O = Sb(OH)4- + H+ + log_k -12.0429 + delta_h 69.8519 kJ + -gamma 0 0 + # Id: 7400020 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +Sb(OH)3 + H+ = Sb(OH)2+ + H2O + log_k 1.3853 + delta_h 0 kJ + -gamma 0 0 + # Id: 7403302 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +Sb(OH)3 = HSbO2 + H2O + log_k -0.0105 + delta_h -0.13 kJ + -gamma 0 0 + # Id: 7400021 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Sb(OH)3 = SbO2- + H2O + H+ + log_k -11.8011 + delta_h 70.1866 kJ + -gamma 0 0 + # Id: 7403301 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +Sb(OH)3 + H+ = SbO+ + 2H2O + log_k 0.9228 + delta_h 8.2425 kJ + -gamma 0 0 + # Id: 7403300 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +Sb(OH)6- = SbO3- + 3H2O + log_k 2.9319 + delta_h 0 kJ + -gamma 0 0 + # Id: 7410021 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +Sb(OH)6- + 2H+ = SbO2+ + 4H2O + log_k 2.3895 + delta_h 0 kJ + -gamma 0 0 + # Id: 7413300 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +H+ + CO3-2 = HCO3- + log_k 10.329 + delta_h -14.6 kJ + -gamma 5.4 0 + # Id: 3301400 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +2H+ + CO3-2 = H2CO3 + log_k 16.681 + delta_h -23.76 kJ + -gamma 0 0 + # Id: 3301401 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Pb+2 + 2CO3-2 = Pb(CO3)2-2 + log_k 9.938 + delta_h 0 kJ + -gamma 0 0 + # Id: 6001400 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Pb+2 + CO3-2 = PbCO3 + log_k 6.478 + delta_h 0 kJ + -gamma 0 0 + # Id: 6001401 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Pb+2 + CO3-2 + H+ = PbHCO3+ + log_k 13.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 6001402 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + CO3-2 = ZnCO3 + log_k 4.76 + delta_h 0 kJ + -gamma 0 0 + # Id: 9501401 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Zn+2 + H+ + CO3-2 = ZnHCO3+ + log_k 11.829 + delta_h 0 kJ + -gamma 0 0 + # Id: 9501400 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + CO3-2 = HgCO3 + 2H2O + log_k 18.272 + delta_h 0 kJ + -gamma 0 0 + # Id: 3611401 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Hg(OH)2 + 2H+ + 2CO3-2 = Hg(CO3)2-2 + 2H2O + log_k 21.772 + delta_h 0 kJ + -gamma 0 0 + # Id: 3611402 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Hg(OH)2 + 3H+ + CO3-2 = HgHCO3+ + 2H2O + log_k 22.542 + delta_h 0 kJ + -gamma 0 0 + # Id: 3611403 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Cd+2 + CO3-2 = CdCO3 + log_k 4.3578 + delta_h 0 kJ + -gamma 0 0 + # Id: 1601401 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +Cd+2 + H+ + CO3-2 = CdHCO3+ + log_k 10.6863 + delta_h 0 kJ + -gamma 0 0 + # Id: 1601400 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 +Cd+2 + 2CO3-2 = Cd(CO3)2-2 + log_k 7.2278 + delta_h 0 kJ + -gamma 0 0 + # Id: 1601403 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 +Cu+2 + CO3-2 = CuCO3 + log_k 6.77 + delta_h 0 kJ + -gamma 0 0 + # Id: 2311400 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cu+2 + H+ + CO3-2 = CuHCO3+ + log_k 12.129 + delta_h 0 kJ + -gamma 0 0 + # Id: 2311402 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Cu+2 + 2CO3-2 = Cu(CO3)2-2 + log_k 10.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2311401 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Ni+2 + CO3-2 = NiCO3 + log_k 4.5718 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401401 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.70 25.0 +Ni+2 + H+ + CO3-2 = NiHCO3+ + log_k 12.4199 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401400 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.70 25.0 +Co+2 + CO3-2 = CoCO3 + log_k 4.228 + delta_h 0 kJ + -gamma 0 0 + # Id: 2001400 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +Co+2 + H+ + CO3-2 = CoHCO3+ + log_k 12.2199 + delta_h 0 kJ + -gamma 0 0 + # Id: 2001401 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.70 25.0 +Fe+2 + H+ + CO3-2 = FeHCO3+ + log_k 11.429 + delta_h 0 kJ + -gamma 6 0 + # Id: 2801400 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Mn+2 + H+ + CO3-2 = MnHCO3+ + log_k 11.629 + delta_h -10.6 kJ + -gamma 5 0 + # Id: 4701400 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +UO2+2 + CO3-2 = UO2CO3 + log_k 9.6 + delta_h 4 kJ + -gamma 0 0 + # Id: 8931400 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +UO2+2 + 2CO3-2 = UO2(CO3)2-2 + log_k 16.9 + delta_h 16 kJ + -gamma 0 0 + # Id: 8931401 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +UO2+2 + 3CO3-2 = UO2(CO3)3-4 + log_k 21.6 + delta_h -40 kJ + -gamma 0 0 + # Id: 8931402 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Be+2 + CO3-2 = BeCO3 + log_k 6.2546 + delta_h 0 kJ + -gamma 0 0 + # Id: 1101401 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 +Mg+2 + CO3-2 = MgCO3 + log_k 2.92 + delta_h 12 kJ + -gamma 0 0 + # Id: 4601400 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Mg+2 + H+ + CO3-2 = MgHCO3+ + log_k 11.339 + delta_h -10.6 kJ + -gamma 4 0 + # Id: 4601401 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Ca+2 + H+ + CO3-2 = CaHCO3+ + log_k 11.599 + delta_h 5.4 kJ + -gamma 6 0 + # Id: 1501400 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +CO3-2 + Ca+2 = CaCO3 + log_k 3.2 + delta_h 16 kJ + -gamma 0 0 + # Id: 1501401 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +Sr+2 + CO3-2 = SrCO3 + log_k 2.81 + delta_h 20 kJ + -gamma 0 0 + # Id: 8001401 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sr+2 + H+ + CO3-2 = SrHCO3+ + log_k 11.539 + delta_h 10.4 kJ + -gamma 6 0 + # Id: 8001400 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ba+2 + CO3-2 = BaCO3 + log_k 2.71 + delta_h 16 kJ + -gamma 0 0 + # Id: 1001401 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ba+2 + H+ + CO3-2 = BaHCO3+ + log_k 11.309 + delta_h 10.4 kJ + -gamma 6 0 + # Id: 1001400 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Na+ + CO3-2 = NaCO3- + log_k 1.27 + delta_h -20.35 kJ + -gamma 5.4 0 + # Id: 5001400 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 + #T and ionic strength: 0.00 25.0 +Na+ + H+ + CO3-2 = NaHCO3 + log_k 10.079 + delta_h -28.3301 kJ + -gamma 0 0 + # Id: 5001401 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 + #T and ionic strength: 0.00 25.0 +H4SiO4 = H2SiO4-2 + 2H+ + log_k -23.04 + delta_h 61 kJ + -gamma 5.4 0 + # Id: 3307701 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +H4SiO4 = H3SiO4- + H+ + log_k -9.84 + delta_h 20 kJ + -gamma 4 0 + # Id: 3307700 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +UO2+2 + H4SiO4 = UO2H3SiO4+ + H+ + log_k -1.9111 + delta_h 0 kJ + -gamma 0 0 + # Id: 8937700 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 +H3BO3 = H2BO3- + H+ + log_k -9.236 + delta_h 13 kJ + -gamma 2.5 0 + # Id: 3300900 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +2H3BO3 = H5(BO3)2- + H+ + log_k -9.306 + delta_h 8.4 kJ + -gamma 2.5 0 + # Id: 3300901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +3H3BO3 = H8(BO3)3- + H+ + log_k -7.306 + delta_h 29.4 kJ + -gamma 2.5 0 + # Id: 3300902 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ag+ + H3BO3 = AgH2BO3 + H+ + log_k -8.036 + delta_h 0 kJ + -gamma 2.5 0 + # Id: 200901 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Mg+2 + H3BO3 = MgH2BO3+ + H+ + log_k -7.696 + delta_h 13 kJ + -gamma 2.5 0 + # Id: 4600901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ca+2 + H3BO3 = CaH2BO3+ + H+ + log_k -7.476 + delta_h 17 kJ + -gamma 2.5 0 + # Id: 1500901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sr+2 + H3BO3 = SrH2BO3+ + H+ + log_k -7.686 + delta_h 17 kJ + -gamma 2.5 0 + # Id: 8000901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ba+2 + H3BO3 = BaH2BO3+ + H+ + log_k -7.746 + delta_h 17 kJ + -gamma 2.5 0 + # Id: 1000901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Na+ + H3BO3 = NaH2BO3 + H+ + log_k -9.036 + delta_h 0 kJ + -gamma 2.5 0 + # Id: 5000901 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +CrO4-2 + H+ = HCrO4- + log_k 6.51 + delta_h 2 kJ + -gamma 0 0 + # Id: 2123300 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +CrO4-2 + 2H+ = H2CrO4 + log_k 6.4188 + delta_h 39 kJ + -gamma 0 0 + # Id: 2123301 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 20.0 +2CrO4-2 + 2H+ = Cr2O7-2 + H2O + log_k 14.56 + delta_h -15 kJ + -gamma 0 0 + # Id: 2123302 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +CrO4-2 + Cl- + 2H+ = CrO3Cl- + H2O + log_k 7.3086 + delta_h 0 kJ + -gamma 0 0 + # Id: 2121800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +CrO4-2 + SO4-2 + 2H+ = CrO3SO4-2 + H2O + log_k 8.9937 + delta_h 0 kJ + -gamma 0 0 + # Id: 2127320 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +CrO4-2 + 4H+ + PO4-3 = CrO3H2PO4- + H2O + log_k 29.3634 + delta_h 0 kJ + -gamma 0 0 + # Id: 2125800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +CrO4-2 + 3H+ + PO4-3 = CrO3HPO4-2 + H2O + log_k 26.6806 + delta_h 0 kJ + -gamma 0 0 + # Id: 2125801 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +CrO4-2 + Na+ = NaCrO4- + log_k 0.6963 + delta_h 0 kJ + -gamma 0 0 + # Id: 5002120 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +K+ + CrO4-2 = KCrO4- + log_k 0.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 4102120 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 18.0 +MoO4-2 + H+ = HMoO4- + log_k 4.2988 + delta_h 20 kJ + -gamma 0 0 + # Id: 3304801 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 20.0 +MoO4-2 + 2H+ = H2MoO4 + log_k 8.1636 + delta_h -26 kJ + -gamma 0 0 + # Id: 3304802 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 20.0 +7MoO4-2 + 8H+ = Mo7O24-6 + 4H2O + log_k 52.99 + delta_h -228 kJ + -gamma 0 0 + # Id: 3304803 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +7MoO4-2 + 9H+ = HMo7O24-5 + 4H2O + log_k 59.3768 + delta_h -218 kJ + -gamma 0 0 + # Id: 3304804 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +7MoO4-2 + 10H+ = H2Mo7O24-4 + 4H2O + log_k 64.159 + delta_h -215 kJ + -gamma 0 0 + # Id: 3304805 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +7MoO4-2 + 11H+ = H3Mo7O24-3 + 4H2O + log_k 67.405 + delta_h -217 kJ + -gamma 0 0 + # Id: 3304806 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 1.00 25.0 +6MoO4-2 + Al+3 + 6H+ = AlMo6O21-3 + 3H2O + log_k 54.9925 + delta_h 0 kJ + -gamma 0 0 + # Id: 304801 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 +MoO4-2 + 2Ag+ = Ag2MoO4 + log_k -0.4219 + delta_h -1.18 kJ + -gamma 0 0 + # Id: 204801 + # log K source: Bard85 + # Delta H source: Bard85 + #T and ionic strength: +VO2+ + 2H2O = VO4-3 + 4H+ + log_k -30.2 + delta_h -25 kJ + -gamma 0 0 + # Id: 9033303 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +VO2+ + 2H2O = HVO4-2 + 3H+ + log_k -15.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 9033302 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +VO2+ + 2H2O = H2VO4- + 2H+ + log_k -7.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 9033301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +VO2+ + 2H2O = H3VO4 + H+ + log_k -3.3 + delta_h 44.4759 kJ + -gamma 0 0 + # Id: 9033300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +2VO2+ + 3H2O = V2O7-4 + 6H+ + log_k -31.24 + delta_h -28 kJ + -gamma 0 0 + # Id: 9030020 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +2VO2+ + 3H2O = HV2O7-3 + 5H+ + log_k -20.67 + delta_h 0 kJ + -gamma 0 0 + # Id: 9030021 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +2VO2+ + 3H2O = H3V2O7- + 3H+ + log_k -3.79 + delta_h 0 kJ + -gamma 0 0 + # Id: 9030022 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +3VO2+ + 3H2O = V3O9-3 + 6H+ + log_k -15.88 + delta_h 0 kJ + -gamma 0 0 + # Id: 9030023 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +4VO2+ + 4H2O = V4O12-4 + 8H+ + log_k -20.56 + delta_h -87 kJ + -gamma 0 0 + # Id: 9030024 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 +10VO2+ + 8H2O = V10O28-6 + 16H+ + log_k -24.0943 + delta_h 0 kJ + -gamma 0 0 + # Id: 9030025 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 +10VO2+ + 8H2O = HV10O28-5 + 15H+ + log_k -15.9076 + delta_h 90.0397 kJ + -gamma 0 0 + # Id: 9030026 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 +10VO2+ + 8H2O = H2V10O28-4 + 14H+ + log_k -10.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 9030027 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 +Benzoate- + H+ = H(Benzoate) + log_k 4.202 + delta_h -0.4602 kJ + -gamma 0 0 + # Id: 3309171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Benzoate- + Pb+2 = Pb(Benzoate)+ + log_k 2.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Benzoate- + Al+3 = Al(Benzoate)+2 + log_k 2.05 + delta_h 0 kJ + -gamma 0 0 + # Id: 309171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Benzoate- + Al+3 + H2O = AlOH(Benzoate)+ + H+ + log_k -0.56 + delta_h 0 kJ + -gamma 0 0 + # Id: 309172 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Benzoate- + Zn+2 = Zn(Benzoate)+ + log_k 1.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509171 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Benzoate- + Cd+2 = Cd(Benzoate)+ + log_k 1.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2Benzoate- + Cd+2 = Cd(Benzoate)2 + log_k 1.82 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609172 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Benzoate- + Cu+2 = Cu(Benzoate)+ + log_k 2.19 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Benzoate- + Ag+ = Ag(Benzoate) + log_k 0.91 + delta_h 0 kJ + -gamma 0 0 + # Id: 209171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Benzoate- + Ni+2 = Ni(Benzoate)+ + log_k 1.86 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409171 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Co+2 + Benzoate- = Co(Benzoate)+ + log_k 1.0537 + delta_h 12 kJ + -gamma 0 0 + # Id: 2009171 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 30.0 +Benzoate- + Mn+2 = Mn(Benzoate)+ + log_k 2.06 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Benzoate- + Mg+2 = Mg(Benzoate)+ + log_k 1.26 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609171 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Benzoate- + Ca+2 = Ca(Benzoate)+ + log_k 1.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509171 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Phenylacetate- + H+ = H(Phenylacetate) + log_k 4.31 + delta_h 2.1757 kJ + -gamma 0 0 + # Id: 3309181 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Phenylacetate- + Zn+2 = Zn(Phenylacetate)+ + log_k 1.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509181 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Phenylacetate- + Cu+2 = Cu(Phenylacetate)+ + log_k 1.97 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319181 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Phenylacetate- = Co(Phenylacetate)+ + log_k 0.591 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009181 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 2.00 25.0 +Co+2 + 2Phenylacetate- = Co(Phenylacetate)2 + log_k 0.4765 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009182 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 2.00 25.0 +Isophthalate-2 + H+ = H(Isophthalate)- + log_k 4.5 + delta_h 1.6736 kJ + -gamma 0 0 + # Id: 3309201 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Isophthalate-2 + 2H+ = H2(Isophthalate) + log_k 8 + delta_h 1.6736 kJ + -gamma 0 0 + # Id: 3309202 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Isophthalate-2 + Pb+2 = Pb(Isophthalate) + log_k 2.99 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009201 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2Isophthalate-2 + Pb+2 = Pb(Isophthalate)2-2 + log_k 4.18 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009202 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Isophthalate-2 + Pb+2 + H+ = PbH(Isophthalate)+ + log_k 6.69 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009203 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Isophthalate-2 + Cd+2 = Cd(Isophthalate) + log_k 2.15 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609201 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2Isophthalate-2 + Cd+2 = Cd(Isophthalate)2-2 + log_k 2.99 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609202 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Isophthalate-2 + Cd+2 + H+ = CdH(Isophthalate)+ + log_k 5.73 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609203 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Isophthalate-2 + Ca+2 = Ca(Isophthalate) + log_k 2 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509200 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Isophthalate-2 + Ba+2 = Ba(Isophthalate) + log_k 1.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009201 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Diethylamine = H(Diethylamine)+ + log_k 10.933 + delta_h -53.1368 kJ + -gamma 0 0 + # Id: 3309551 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Diethylamine = Zn(Diethylamine)+2 + log_k 2.74 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509551 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 2Diethylamine = Zn(Diethylamine)2+2 + log_k 5.27 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509552 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 3Diethylamine = Zn(Diethylamine)3+2 + log_k 7.71 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509553 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 4Diethylamine = Zn(Diethylamine)4+2 + log_k 9.84 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509554 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + Diethylamine = Cd(Diethylamine)+2 + log_k 2.73 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609551 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 2Diethylamine = Cd(Diethylamine)2+2 + log_k 4.86 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609552 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 3Diethylamine = Cd(Diethylamine)3+2 + log_k 6.37 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609553 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 4Diethylamine = Cd(Diethylamine)4+2 + log_k 7.32 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609554 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ag+ + Diethylamine = Ag(Diethylamine)+ + log_k 2.98 + delta_h 0 kJ + -gamma 0 0 + # Id: 209551 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Diethylamine = Ag(Diethylamine)2+ + log_k 6.38 + delta_h -44.7688 kJ + -gamma 0 0 + # Id: 209552 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Diethylamine = Ni(Diethylamine)+2 + log_k 2.78 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409551 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 2Diethylamine = Ni(Diethylamine)2+2 + log_k 4.97 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409552 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 3Diethylamine = Ni(Diethylamine)3+2 + log_k 6.72 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409553 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 4Diethylamine = Ni(Diethylamine)4+2 + log_k 7.93 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409554 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 5Diethylamine = Ni(Diethylamine)5+2 + log_k 8.87 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409555 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +H+ + Butylamine = H(Butylamine)+ + log_k 10.64 + delta_h -58.2831 kJ + -gamma 0 0 + # Id: 3309561 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Butylamine + 2H+ = Hg(Butylamine)+2 + 2H2O + log_k 14.84 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619561 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 2Butylamine + 2H+ = Hg(Butylamine)2+2 + 2H2O + log_k 24.24 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619562 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 3Butylamine + 2H+ = Hg(Butylamine)3+2 + 2H2O + log_k 25.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619563 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 4Butylamine + 2H+ = Hg(Butylamine)4+2 + 2H2O + log_k 26.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619564 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Butylamine = Ag(Butylamine)+ + log_k 3.42 + delta_h -16.736 kJ + -gamma 0 0 + # Id: 209561 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Butylamine = Ag(Butylamine)2+ + log_k 7.47 + delta_h -52.7184 kJ + -gamma 0 0 + # Id: 209562 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Methylamine = H(Methylamine)+ + log_k 10.64 + delta_h -55.2288 kJ + -gamma 0 0 + # Id: 3309581 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Methylamine = Cd(Methylamine)+2 + log_k 2.75 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609581 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2Methylamine = Cd(Methylamine)2+2 + log_k 4.81 + delta_h -29.288 kJ + -gamma 0 0 + # Id: 1609582 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 3Methylamine = Cd(Methylamine)3+2 + log_k 5.94 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609583 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 4Methylamine = Cd(Methylamine)4+2 + log_k 6.55 + delta_h -58.576 kJ + -gamma 0 0 + # Id: 1609584 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Methylamine + 2H+ = Hg(Methylamine)+2 + 2H2O + log_k 14.76 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619581 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 2Methylamine + 2H+ = Hg(Methylamine)2+2 + 2H2O + log_k 23.96 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619582 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 3Methylamine + 2H+ = Hg(Methylamine)3+2 + 2H2O + log_k 24.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619583 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 4Methylamine + 2H+ = Hg(Methylamine)4+2 + 2H2O + log_k 24.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619584 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Methylamine = Cu(Methylamine)+2 + log_k 4.11 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319581 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Methylamine = Cu(Methylamine)2+2 + log_k 7.51 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319582 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 3Methylamine = Cu(Methylamine)3+2 + log_k 10.21 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319583 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 4Methylamine = Cu(Methylamine)4+2 + log_k 12.08 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319584 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Methylamine = Ag(Methylamine)+ + log_k 3.07 + delta_h -12.552 kJ + -gamma 0 0 + # Id: 209581 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Methylamine = Ag(Methylamine)2+ + log_k 6.89 + delta_h -48.9528 kJ + -gamma 0 0 + # Id: 209582 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Methylamine = Ni(Methylamine)+2 + log_k 2.23 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409581 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Dimethylamine = H(Dimethylamine)+ + log_k 10.774 + delta_h -50.208 kJ + -gamma 0 0 + # Id: 3309591 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Dimethylamine = Ag(Dimethylamine)2+ + log_k 5.37 + delta_h -40.5848 kJ + -gamma 0 0 + # Id: 209591 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Dimethylamine = Ni(Dimethylamine)+2 + log_k 1.47 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409591 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Hexylamine = H(Hexylamine)+ + log_k 10.63 + delta_h -58.576 kJ + -gamma 0 0 + # Id: 3309611 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Hexylamine = Ag(Hexylamine)+ + log_k 3.54 + delta_h -25.104 kJ + -gamma 0 0 + # Id: 209611 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Hexylamine = Ag(Hexylamine)2+ + log_k 7.55 + delta_h -53.1368 kJ + -gamma 0 0 + # Id: 209612 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Ethylenediamine = H(Ethylenediamine)+ + log_k 9.928 + delta_h -49.7896 kJ + -gamma 0 0 + # Id: 3309631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2H+ + Ethylenediamine = H2(Ethylenediamine)+2 + log_k 16.776 + delta_h -95.3952 kJ + -gamma 0 0 + # Id: 3309632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Ethylenediamine = Pb(Ethylenediamine)+2 + log_k 5.04 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + 2Ethylenediamine = Pb(Ethylenediamine)2+2 + log_k 8.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Ethylenediamine = Zn(Ethylenediamine)+2 + log_k 5.66 + delta_h -29.288 kJ + -gamma 0 0 + # Id: 9509631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2Ethylenediamine = Zn(Ethylenediamine)2+2 + log_k 10.6 + delta_h -48.116 kJ + -gamma 0 0 + # Id: 9509632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 3Ethylenediamine = Zn(Ethylenediamine)3+2 + log_k 13.9 + delta_h -71.5464 kJ + -gamma 0 0 + # Id: 9509633 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Ethylenediamine = Cd(Ethylenediamine)+2 + log_k 5.41 + delta_h -28.4512 kJ + -gamma 0 0 + # Id: 1609631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2Ethylenediamine = Cd(Ethylenediamine)2+2 + log_k 9.9 + delta_h -55.6472 kJ + -gamma 0 0 + # Id: 1609632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 3Ethylenediamine = Cd(Ethylenediamine)3+2 + log_k 11.6 + delta_h -82.4248 kJ + -gamma 0 0 + # Id: 1609633 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Ethylenediamine + 2H+ = Hg(Ethylenediamine)+2 + 2H2O + log_k 20.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 2Ethylenediamine + 2H+ = Hg(Ethylenediamine)2+2 + 2H2O + log_k 29.3 + delta_h -173.218 kJ + -gamma 0 0 + # Id: 3619632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 2Ethylenediamine + 3H+ = HgH(Ethylenediamine)2+3 + 2H2O + log_k 34.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619633 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 2Ethylenediamine = Cu(Ethylenediamine)2+ + log_k 11.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Ethylenediamine = Cu(Ethylenediamine)+2 + log_k 10.5 + delta_h -52.7184 kJ + -gamma 0 0 + # Id: 2319631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Ethylenediamine = Cu(Ethylenediamine)2+2 + log_k 19.6 + delta_h -105.437 kJ + -gamma 0 0 + # Id: 2319632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Ethylenediamine = Ag(Ethylenediamine)+ + log_k 4.6 + delta_h -48.9528 kJ + -gamma 0 0 + # Id: 209631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Ethylenediamine = Ag(Ethylenediamine)2+ + log_k 7.5 + delta_h -52.3 kJ + -gamma 0 0 + # Id: 209632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Ethylenediamine + H+ = AgH(Ethylenediamine)+2 + log_k 11.99 + delta_h -75.312 kJ + -gamma 0 0 + # Id: 209633 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2Ag+ + Ethylenediamine = Ag2(Ethylenediamine)+2 + log_k 6.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 209634 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2Ag+ + 2Ethylenediamine = Ag2(Ethylenediamine)2+2 + log_k 12.7 + delta_h -97.0688 kJ + -gamma 0 0 + # Id: 209635 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Ethylenediamine + 2H+ = Ag(HEthylenediamine)2+3 + log_k 24 + delta_h -150.206 kJ + -gamma 0 0 + # Id: 209636 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Ethylenediamine + H+ = AgH(Ethylenediamine)2+2 + log_k 8.4 + delta_h -47.6976 kJ + -gamma 0 0 + # Id: 209637 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Ethylenediamine = Ni(Ethylenediamine)+2 + log_k 7.32 + delta_h -37.656 kJ + -gamma 0 0 + # Id: 5409631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2Ethylenediamine = Ni(Ethylenediamine)2+2 + log_k 13.5 + delta_h -76.5672 kJ + -gamma 0 0 + # Id: 5409632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 3Ethylenediamine = Ni(Ethylenediamine)3+2 + log_k 17.6 + delta_h -117.152 kJ + -gamma 0 0 + # Id: 5409633 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Ethylenediamine = Co(Ethylenediamine)+2 + log_k 5.5 + delta_h -28 kJ + -gamma 0 0 + # Id: 2009631 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Co+2 + 2Ethylenediamine = Co(Ethylenediamine)2+2 + log_k 10.1 + delta_h -58.5 kJ + -gamma 0 0 + # Id: 2009632 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Co+2 + 3Ethylenediamine = Co(Ethylenediamine)3+2 + log_k 13.2 + delta_h -92.8 kJ + -gamma 0 0 + # Id: 2009633 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Co+3 + 2Ethylenediamine = Co(Ethylenediamine)2+3 + log_k 34.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 2019631 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 +Co+3 + 3Ethylenediamine = Co(Ethylenediamine)3+3 + log_k 48.69 + delta_h 0 kJ + -gamma 0 0 + # Id: 2019632 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.50 30.0 +Fe+2 + Ethylenediamine = Fe(Ethylenediamine)+2 + log_k 4.26 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + 2Ethylenediamine = Fe(Ethylenediamine)2+2 + log_k 7.73 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + 3Ethylenediamine = Fe(Ethylenediamine)3+2 + log_k 10.17 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809633 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + Ethylenediamine = Mn(Ethylenediamine)+2 + log_k 2.74 + delta_h -11.7152 kJ + -gamma 0 0 + # Id: 4709631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + 2Ethylenediamine = Mn(Ethylenediamine)2+2 + log_k 4.8 + delta_h -25.104 kJ + -gamma 0 0 + # Id: 4709632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + 2Ethylenediamine + 2H+ = Cr(Ethylenediamine)2+3 + 2H2O + log_k 22.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + 3Ethylenediamine + 2H+ = Cr(Ethylenediamine)3+3 + 2H2O + log_k 29 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mg+2 + Ethylenediamine = Mg(Ethylenediamine)+2 + log_k 0.37 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Ethylenediamine = Ca(Ethylenediamine)+2 + log_k 0.11 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Propylamine = H(Propylamine)+ + log_k 10.566 + delta_h -57.53 kJ + -gamma 0 0 + # Id: 3309641 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Propylamine = Zn(Propylamine)+2 + log_k 2.42 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509641 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 2Propylamine = Zn(Propylamine)2+2 + log_k 4.85 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509642 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 3Propylamine = Zn(Propylamine)3+2 + log_k 7.38 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509643 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 4Propylamine = Zn(Propylamine)4+2 + log_k 9.49 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509644 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + Propylamine = Cd(Propylamine)+2 + log_k 2.62 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609641 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 2Propylamine = Cd(Propylamine)2+2 + log_k 4.64 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609642 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 3Propylamine = Cd(Propylamine)3+2 + log_k 6.03 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609643 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ag+ + Propylamine = Ag(Propylamine)+ + log_k 3.45 + delta_h -12.552 kJ + -gamma 0 0 + # Id: 209641 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Propylamine = Ag(Propylamine)2+ + log_k 7.44 + delta_h -53.1368 kJ + -gamma 0 0 + # Id: 209642 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Propylamine = Ni(Propylamine)+2 + log_k 2.81 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409641 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 2Propylamine = Ni(Propylamine)2+2 + log_k 5.02 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409642 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 3Propylamine = Ni(Propylamine)3+2 + log_k 6.79 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409643 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 4Propylamine = Ni(Propylamine)4+2 + log_k 8.31 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409644 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +H+ + Isopropylamine = H(Isopropylamine)+ + log_k 10.67 + delta_h -58.3668 kJ + -gamma 0 0 + # Id: 3309651 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Isopropylamine = Zn(Isopropylamine)+2 + log_k 2.37 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509651 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 2Isopropylamine = Zn(Isopropylamine)2+2 + log_k 4.67 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509652 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 3Isopropylamine = Zn(Isopropylamine)3+2 + log_k 7.14 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509653 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 4Isopropylamine = Zn(Isopropylamine)4+2 + log_k 9.44 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509654 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + Isopropylamine = Cd(Isopropylamine)+2 + log_k 2.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609651 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 2Isopropylamine = Cd(Isopropylamine)2+2 + log_k 4.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609652 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 3Isopropylamine = Cd(Isopropylamine)3+2 + log_k 6.07 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609653 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 4Isopropylamine = Cd(Isopropylamine)4+2 + log_k 6.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609654 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Hg(OH)2 + Isopropylamine + 2H+ = Hg(Isopropylamine)+2 + 2H2O + log_k 14.85 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619651 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 2Isopropylamine + 2H+ = Hg(Isopropylamine)2+2 + 2H2O + log_k 24.37 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619652 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Isopropylamine = Ag(Isopropylamine)+ + log_k 3.67 + delta_h -23.8488 kJ + -gamma 0 0 + # Id: 209651 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Isopropylamine = Ag(Isopropylamine)2+ + log_k 7.77 + delta_h -59.8312 kJ + -gamma 0 0 + # Id: 209652 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Isopropylamine = Ni(Isopropylamine)+2 + log_k 2.71 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409651 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 2Isopropylamine = Ni(Isopropylamine)2+2 + log_k 4.86 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409652 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 3Isopropylamine = Ni(Isopropylamine)3+2 + log_k 6.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409653 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 4Isopropylamine = Ni(Isopropylamine)4+2 + log_k 7.83 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409654 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 5Isopropylamine = Ni(Isopropylamine)5+2 + log_k 8.43 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409655 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +H+ + Trimethylamine = H(Trimethylamine)+ + log_k 9.8 + delta_h -36.8192 kJ + -gamma 0 0 + # Id: 3309661 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Trimethylamine = Ag(Trimethylamine)+ + log_k 1.701 + delta_h 0 kJ + -gamma 0 0 + # Id: 209661 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +H+ + Citrate-3 = H(Citrate)-2 + log_k 6.396 + delta_h 3.3472 kJ + -gamma 0 0 + # Id: 3309671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2H+ + Citrate-3 = H2(Citrate)- + log_k 11.157 + delta_h 1.297 kJ + -gamma 0 0 + # Id: 3309672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +3H+ + Citrate-3 = H3(Citrate) + log_k 14.285 + delta_h -2.7614 kJ + -gamma 0 0 + # Id: 3309673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Citrate-3 = Pb(Citrate)- + log_k 7.27 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009671 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Pb+2 + 2Citrate-3 = Pb(Citrate)2-4 + log_k 6.53 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + Citrate-3 = Al(Citrate) + log_k 9.97 + delta_h 0 kJ + -gamma 0 0 + # Id: 309671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + 2Citrate-3 = Al(Citrate)2-3 + log_k 14.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 309672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + Citrate-3 + H+ = AlH(Citrate)+ + log_k 12.85 + delta_h 0 kJ + -gamma 0 0 + # Id: 309673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Tl+ + Citrate-3 = Tl(Citrate)-2 + log_k 1.48 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Citrate-3 = Zn(Citrate)- + log_k 6.21 + delta_h 8.368 kJ + -gamma 0 0 + # Id: 9509671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2Citrate-3 = Zn(Citrate)2-4 + log_k 7.4 + delta_h 25.104 kJ + -gamma 0 0 + # Id: 9509672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Citrate-3 + H+ = ZnH(Citrate) + log_k 10.2 + delta_h 3.3472 kJ + -gamma 0 0 + # Id: 9509673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Citrate-3 + 2H+ = ZnH2(Citrate)+ + log_k 12.84 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509674 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + Citrate-3 = Cd(Citrate)- + log_k 4.98 + delta_h 8.368 kJ + -gamma 0 0 + # Id: 1609671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Citrate-3 + H+ = CdH(Citrate) + log_k 9.44 + delta_h 3.3472 kJ + -gamma 0 0 + # Id: 1609672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Citrate-3 + 2H+ = CdH2(Citrate)+ + log_k 12.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2Citrate-3 = Cd(Citrate)2-4 + log_k 5.9 + delta_h 20.92 kJ + -gamma 0 0 + # Id: 1609674 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Citrate-3 + 2H+ = Hg(Citrate)- + 2H2O + log_k 18.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Citrate-3 = Cu(Citrate)- + log_k 7.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319671 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cu+2 + 2Citrate-3 = Cu(Citrate)2-4 + log_k 8.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319672 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cu+2 + Citrate-3 + H+ = CuH(Citrate) + log_k 10.87 + delta_h 11.7152 kJ + -gamma 0 0 + # Id: 2319673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Citrate-3 + 2H+ = CuH2(Citrate)+ + log_k 13.23 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319674 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +2Cu+2 + 2Citrate-3 = Cu2(Citrate)2-2 + log_k 16.9 + delta_h 41.84 kJ + -gamma 0 0 + # Id: 2319675 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Citrate-3 = Ni(Citrate)- + log_k 6.59 + delta_h 16.736 kJ + -gamma 0 0 + # Id: 5409671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Citrate-3 + H+ = NiH(Citrate) + log_k 10.5 + delta_h 15.8992 kJ + -gamma 0 0 + # Id: 5409672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Citrate-3 + 2H+ = NiH2(Citrate)+ + log_k 13.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2Citrate-3 = Ni(Citrate)2-4 + log_k 8.77 + delta_h 12.552 kJ + -gamma 0 0 + # Id: 5409674 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2Citrate-3 + H+ = NiH(Citrate)2-3 + log_k 14.9 + delta_h 32.6352 kJ + -gamma 0 0 + # Id: 5409675 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Citrate-3 = Co(Citrate)- + log_k 6.1867 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009671 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Co+2 + H+ + Citrate-3 = CoHCitrate + log_k 10.4438 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009672 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Co+2 + 2H+ + Citrate-3 = CoH2Citrate+ + log_k 12.7859 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009673 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 +Fe+2 + Citrate-3 = Fe(Citrate)- + log_k 6.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + Citrate-3 + H+ = FeH(Citrate) + log_k 10.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Citrate-3 = Fe(Citrate) + log_k 13.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Citrate-3 + H+ = FeH(Citrate)+ + log_k 14.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + Citrate-3 = Mn(Citrate)- + log_k 4.28 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709671 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Mn+2 + Citrate-3 + H+ = MnH(Citrate) + log_k 9.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Be+2 + Citrate-3 = Be(Citrate)- + log_k 5.534 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109671 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 +Be+2 + H+ + Citrate-3 = BeH(Citrate) + log_k 9.442 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109672 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 +Ca+2 + Citrate-3 = Ca(Citrate)- + log_k 4.87 + delta_h -8.368 kJ + -gamma 0 0 + # Id: 1509671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Citrate-3 + H+ = CaH(Citrate) + log_k 9.26 + delta_h -0.8368 kJ + -gamma 0 0 + # Id: 1509672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Citrate-3 + 2H+ = CaH2(Citrate)+ + log_k 12.257 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509673 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Mg+2 + Citrate-3 = Mg(Citrate)- + log_k 4.89 + delta_h 8.368 kJ + -gamma 0 0 + # Id: 4609671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mg+2 + Citrate-3 + H+ = MgH(Citrate) + log_k 8.91 + delta_h 3.3472 kJ + -gamma 0 0 + # Id: 4609672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mg+2 + Citrate-3 + 2H+ = MgH2(Citrate)+ + log_k 12.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609673 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Sr+2 + Citrate-3 = Sr(Citrate)- + log_k 4.3367 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009671 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Sr+2 + H+ + Citrate-3 = SrH(Citrate) + log_k 8.9738 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009672 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Sr+2 + 2H+ + Citrate-3 = SrH2(Citrate)+ + log_k 12.4859 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009673 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Ba+2 + Citrate-3 = Ba(Citrate)- + log_k 4.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ba+2 + Citrate-3 + H+ = BaH(Citrate) + log_k 8.74 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ba+2 + Citrate-3 + 2H+ = BaH2(Citrate)+ + log_k 12.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Na+ + Citrate-3 = Na(Citrate)-2 + log_k 1.03 + delta_h -2.8033 kJ + -gamma 0 0 + # Id: 5009671 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +2Na+ + Citrate-3 = Na2(Citrate)- + log_k 1.5 + delta_h -5.1045 kJ + -gamma 0 0 + # Id: 5009672 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Na+ + Citrate-3 + H+ = NaH(Citrate)- + log_k 6.45 + delta_h -3.5982 kJ + -gamma 0 0 + # Id: 5009673 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +K+ + Citrate-3 = K(Citrate)-2 + log_k 1.1 + delta_h 5.4392 kJ + -gamma 0 0 + # Id: 4109671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Nta-3 = H(Nta)-2 + log_k 10.278 + delta_h -18.828 kJ + -gamma 0 0 + # Id: 3309681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2H+ + Nta-3 = H2(Nta)- + log_k 13.22 + delta_h -17.9912 kJ + -gamma 0 0 + # Id: 3309682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +3H+ + Nta-3 = H3(Nta) + log_k 15.22 + delta_h -16.3176 kJ + -gamma 0 0 + # Id: 3309683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +4H+ + Nta-3 = H4(Nta)+ + log_k 16.22 + delta_h -16.3176 kJ + -gamma 0 0 + # Id: 3309684 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Nta-3 = Pb(Nta)- + log_k 12.7 + delta_h -15.8992 kJ + -gamma 0 0 + # Id: 6009681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Nta-3 + H+ = PbH(Nta) + log_k 15.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + Nta-3 = Al(Nta) + log_k 13.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 309681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + Nta-3 + H+ = AlH(Nta)+ + log_k 15.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 309682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + Nta-3 + H2O = AlOH(Nta)- + H+ + log_k 8 + delta_h 0 kJ + -gamma 0 0 + # Id: 309683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Tl+ + Nta-3 = Tl(Nta)-2 + log_k 5.39 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Nta-3 = Zn(Nta)- + log_k 11.95 + delta_h -3.7656 kJ + -gamma 0 0 + # Id: 9509681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2Nta-3 = Zn(Nta)2-4 + log_k 14.88 + delta_h -15.0624 kJ + -gamma 0 0 + # Id: 9509682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Nta-3 + H2O = ZnOH(Nta)-2 + H+ + log_k 1.46 + delta_h 46.4424 kJ + -gamma 0 0 + # Id: 9509683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Nta-3 = Cd(Nta)- + log_k 11.07 + delta_h -16.736 kJ + -gamma 0 0 + # Id: 1609681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2Nta-3 = Cd(Nta)2-4 + log_k 15.03 + delta_h -38.0744 kJ + -gamma 0 0 + # Id: 1609682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Nta-3 + H2O = CdOH(Nta)-2 + H+ + log_k -0.61 + delta_h 29.288 kJ + -gamma 0 0 + # Id: 1609683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Nta-3 + 2H+ = Hg(Nta)- + 2H2O + log_k 21.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Nta-3 = Cu(Nta)- + log_k 14.4 + delta_h -7.9496 kJ + -gamma 0 0 + # Id: 2319681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Nta-3 = Cu(Nta)2-4 + log_k 18.1 + delta_h -37.2376 kJ + -gamma 0 0 + # Id: 2319682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Nta-3 + H+ = CuH(Nta) + log_k 16.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Nta-3 + H2O = CuOH(Nta)-2 + H+ + log_k 4.8 + delta_h 25.5224 kJ + -gamma 0 0 + # Id: 2319684 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Nta-3 = Ag(Nta)-2 + log_k 6 + delta_h -26.3592 kJ + -gamma 0 0 + # Id: 209681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Nta-3 = Ni(Nta)- + log_k 12.79 + delta_h -10.0416 kJ + -gamma 0 0 + # Id: 5409681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2Nta-3 = Ni(Nta)2-4 + log_k 16.96 + delta_h -32.6352 kJ + -gamma 0 0 + # Id: 5409682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Nta-3 + H2O = NiOH(Nta)-2 + H+ + log_k 1.5 + delta_h 15.0624 kJ + -gamma 0 0 + # Id: 5409683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Nta-3 = Co(Nta)- + log_k 11.6667 + delta_h -0.4 kJ + -gamma 0 0 + # Id: 2009681 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Co+2 + 2Nta-3 = Co(Nta)2-4 + log_k 14.9734 + delta_h -20 kJ + -gamma 0 0 + # Id: 2009682 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Co+2 + Nta-3 + H2O = CoOH(Nta)-2 + H+ + log_k 0.4378 + delta_h 45.6 kJ + -gamma 0 0 + # Id: 2009683 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Fe+2 + Nta-3 = Fe(Nta)- + log_k 10.19 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + 2Nta-3 = Fe(Nta)2-4 + log_k 12.62 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + Nta-3 + H+ = FeH(Nta) + log_k 12.29 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + Nta-3 + H2O = FeOH(Nta)-2 + H+ + log_k -1.06 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809684 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Nta-3 = Fe(Nta) + log_k 17.8 + delta_h 13.3888 kJ + -gamma 0 0 + # Id: 2819681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + 2Nta-3 = Fe(Nta)2-3 + log_k 25.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Nta-3 + H2O = FeOH(Nta)- + H+ + log_k 13.23 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + Nta-3 = Mn(Nta)- + log_k 8.573 + delta_h 5.8576 kJ + -gamma 0 0 + # Id: 4709681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + 2Nta-3 = Mn(Nta)2-4 + log_k 11.58 + delta_h -17.1544 kJ + -gamma 0 0 + # Id: 4709682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + Nta-3 + 2H+ = Cr(Nta) + 2H2O + log_k 21.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119681 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + 2Nta-3 + 2H+ = Cr(Nta)2-3 + 2H2O + log_k 29.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119682 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +MoO4-2 + 2H+ + Nta-3 = MoO3(Nta)-3 + H2O + log_k 19.5434 + delta_h -69 kJ + -gamma 0 0 + # Id: 4809681 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +MoO4-2 + 3H+ + Nta-3 = MoO3H(Nta)-2 + H2O + log_k 23.3954 + delta_h -71 kJ + -gamma 0 0 + # Id: 4809682 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 1.00 25.0 +MoO4-2 + 4H+ + Nta-3 = MoO3H2(Nta)- + H2O + log_k 25.3534 + delta_h -71 kJ + -gamma 0 0 + # Id: 4809683 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 1.00 25.0 +Be+2 + Nta-3 = Be(Nta)- + log_k 9.0767 + delta_h 25 kJ + -gamma 0 0 + # Id: 1109681 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Mg+2 + Nta-3 = Mg(Nta)- + log_k 6.5 + delta_h 17.9912 kJ + -gamma 0 0 + # Id: 4609681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Nta-3 = Ca(Nta)- + log_k 7.608 + delta_h -5.6902 kJ + -gamma 0 0 + # Id: 1509681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + 2Nta-3 = Ca(Nta)2-4 + log_k 8.81 + delta_h -32.6352 kJ + -gamma 0 0 + # Id: 1509682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Sr+2 + Nta-3 = Sr(Nta)- + log_k 6.2767 + delta_h -2.2 kJ + -gamma 0 0 + # Id: 8009681 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Ba+2 + Nta-3 = Ba(Nta)- + log_k 5.875 + delta_h -6.025 kJ + -gamma 0 0 + # Id: 1009681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Edta-4 = H(Edta)-3 + log_k 10.948 + delta_h -23.4304 kJ + -gamma 0 0 + # Id: 3309691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2H+ + Edta-4 = H2(Edta)-2 + log_k 17.221 + delta_h -41.0032 kJ + -gamma 0 0 + # Id: 3309692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +3H+ + Edta-4 = H3(Edta)- + log_k 20.34 + delta_h -35.564 kJ + -gamma 0 0 + # Id: 3309693 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +4H+ + Edta-4 = H4(Edta) + log_k 22.5 + delta_h -34.3088 kJ + -gamma 0 0 + # Id: 3309694 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +5H+ + Edta-4 = H5(Edta)+ + log_k 24 + delta_h -32.2168 kJ + -gamma 0 0 + # Id: 3309695 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Sn(OH)2 + 2H+ + Edta-4 = Sn(Edta)-2 + 2H2O + log_k 27.026 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909691 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 20.0 +Sn(OH)2 + 3H+ + Edta-4 = SnH(Edta)- + 2H2O + log_k 29.934 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909692 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 20.0 +Sn(OH)2 + 4H+ + Edta-4 = SnH2(Edta) + 2H2O + log_k 31.638 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909693 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 20.0 +Pb+2 + Edta-4 = Pb(Edta)-2 + log_k 19.8 + delta_h -54.8104 kJ + -gamma 0 0 + # Id: 6009691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Edta-4 + H+ = PbH(Edta)- + log_k 23 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Edta-4 + 2H+ = PbH2(Edta) + log_k 24.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009693 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + Edta-4 = Al(Edta)- + log_k 19.1 + delta_h 52.7184 kJ + -gamma 0 0 + # Id: 309690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + Edta-4 + H+ = AlH(Edta) + log_k 21.8 + delta_h 36.4008 kJ + -gamma 0 0 + # Id: 309691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + Edta-4 + H2O = AlOH(Edta)-2 + H+ + log_k 12.8 + delta_h 73.6384 kJ + -gamma 0 0 + # Id: 309692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Tl+ + Edta-4 = Tl(Edta)-3 + log_k 7.27 + delta_h -43.5136 kJ + -gamma 0 0 + # Id: 8709691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Tl+ + Edta-4 + H+ = TlH(Edta)-2 + log_k 13.68 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Edta-4 = Zn(Edta)-2 + log_k 18 + delta_h -19.2464 kJ + -gamma 0 0 + # Id: 9509691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Edta-4 + H+ = ZnH(Edta)- + log_k 21.4 + delta_h -28.4512 kJ + -gamma 0 0 + # Id: 9509692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Edta-4 + H2O = ZnOH(Edta)-3 + H+ + log_k 5.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509693 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Edta-4 = Cd(Edta)-2 + log_k 18.2 + delta_h -38.0744 kJ + -gamma 0 0 + # Id: 1609691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Edta-4 + H+ = CdH(Edta)- + log_k 21.5 + delta_h -39.748 kJ + -gamma 0 0 + # Id: 1609692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Edta-4 + 2H+ = Hg(Edta)-2 + 2H2O + log_k 29.3 + delta_h -125.102 kJ + -gamma 0 0 + # Id: 3619691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Edta-4 + 3H+ = HgH(Edta)- + 2H2O + log_k 32.9 + delta_h -128.449 kJ + -gamma 0 0 + # Id: 3619692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Edta-4 = Cu(Edta)-2 + log_k 20.5 + delta_h -34.7272 kJ + -gamma 0 0 + # Id: 2319691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Edta-4 + H+ = CuH(Edta)- + log_k 24 + delta_h -43.0952 kJ + -gamma 0 0 + # Id: 2319692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Edta-4 + 2H+ = CuH2(Edta) + log_k 26.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319693 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Edta-4 + H2O = CuOH(Edta)-3 + H+ + log_k 8.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319694 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Edta-4 = Ag(Edta)-3 + log_k 8.08 + delta_h -31.38 kJ + -gamma 0 0 + # Id: 209691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Edta-4 + H+ = AgH(Edta)-2 + log_k 15.21 + delta_h 0 kJ + -gamma 0 0 + # Id: 209693 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + Edta-4 = Ni(Edta)-2 + log_k 20.1 + delta_h -30.9616 kJ + -gamma 0 0 + # Id: 5409691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Edta-4 + H+ = NiH(Edta)- + log_k 23.6 + delta_h -38.4928 kJ + -gamma 0 0 + # Id: 5409692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Edta-4 + H2O = NiOH(Edta)-3 + H+ + log_k 7.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409693 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Edta-4 = Co(Edta)-2 + log_k 18.1657 + delta_h -15 kJ + -gamma 0 0 + # Id: 2009691 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Co+2 + Edta-4 + H+ = CoH(Edta)- + log_k 21.5946 + delta_h -22.9 kJ + -gamma 0 0 + # Id: 2009692 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Co+2 + Edta-4 + 2H+ = CoH2(Edta) + log_k 23.4986 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009693 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 +Co+3 + Edta-4 = Co(Edta)- + log_k 43.9735 + delta_h 0 kJ + -gamma 0 0 + # Id: 2019691 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Co+3 + Edta-4 + H+ = CoH(Edta) + log_k 47.168 + delta_h 0 kJ + -gamma 0 0 + # Id: 2019692 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 +Fe+2 + Edta-4 = Fe(Edta)-2 + log_k 16 + delta_h -16.736 kJ + -gamma 0 0 + # Id: 2809690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + Edta-4 + H+ = FeH(Edta)- + log_k 19.06 + delta_h -27.6144 kJ + -gamma 0 0 + # Id: 2809691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + Edta-4 + H2O = FeOH(Edta)-3 + H+ + log_k 6.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809692 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Fe+2 + Edta-4 + 2H2O = Fe(OH)2(Edta)-4 + 2H+ + log_k -4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809693 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Fe+3 + Edta-4 = Fe(Edta)- + log_k 27.7 + delta_h -11.2968 kJ + -gamma 0 0 + # Id: 2819690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Edta-4 + H+ = FeH(Edta) + log_k 29.2 + delta_h -11.7152 kJ + -gamma 0 0 + # Id: 2819691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Edta-4 + H2O = FeOH(Edta)-2 + H+ + log_k 19.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Edta-4 + 2H2O = Fe(OH)2(Edta)-3 + 2H+ + log_k 9.85 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819693 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Mn+2 + Edta-4 = Mn(Edta)-2 + log_k 15.6 + delta_h -19.2464 kJ + -gamma 0 0 + # Id: 4709691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + Edta-4 + H+ = MnH(Edta)- + log_k 19.1 + delta_h -24.2672 kJ + -gamma 0 0 + # Id: 4709692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr+2 + Edta-4 = Cr(Edta)-2 + log_k 15.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2109691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr+2 + Edta-4 + H+ = CrH(Edta)- + log_k 19.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 2109692 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + Edta-4 + 2H+ = Cr(Edta)- + 2H2O + log_k 35.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + Edta-4 + 3H+ = CrH(Edta) + 2H2O + log_k 37.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + Edta-4 + H+ = CrOH(Edta)-2 + H2O + log_k 27.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119693 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Be+2 + Edta-4 = Be(Edta)-2 + log_k 11.4157 + delta_h 41 kJ + -gamma 0 0 + # Id: 1109691 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Mg+2 + Edta-4 = Mg(Edta)-2 + log_k 10.57 + delta_h 13.8072 kJ + -gamma 0 0 + # Id: 4609690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mg+2 + Edta-4 + H+ = MgH(Edta)- + log_k 14.97 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Edta-4 = Ca(Edta)-2 + log_k 12.42 + delta_h -25.5224 kJ + -gamma 0 0 + # Id: 1509690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Edta-4 + H+ = CaH(Edta)- + log_k 15.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Sr+2 + Edta-4 = Sr(Edta)-2 + log_k 10.4357 + delta_h -17 kJ + -gamma 0 0 + # Id: 8009691 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Sr+2 + Edta-4 + H+ = SrH(Edta)- + log_k 14.7946 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009692 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 +Ba+2 + Edta-4 = Ba(Edta)-2 + log_k 7.72 + delta_h -20.5016 kJ + -gamma 0 0 + # Id: 1009691 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Na+ + Edta-4 = Na(Edta)-3 + log_k 2.7 + delta_h -5.8576 kJ + -gamma 0 0 + # Id: 5009690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +K+ + Edta-4 = K(Edta)-3 + log_k 1.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 4109690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Propionate- = H(Propionate) + log_k 4.874 + delta_h 0.66 kJ + -gamma 0 0 + # Id: 3309711 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Pb+2 + Propionate- = Pb(Propionate)+ + log_k 2.64 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009711 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.00 35.0 +Pb+2 + 2Propionate- = Pb(Propionate)2 + log_k 3.1765 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009712 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 2.00 25.0 +Zn+2 + Propionate- = Zn(Propionate)+ + log_k 1.4389 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509711 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Zn+2 + 2Propionate- = Zn(Propionate)2 + log_k 1.842 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509712 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 +Cd+2 + Propionate- = Cd(Propionate)+ + log_k 1.598 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609711 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 +Cd+2 + 2Propionate- = Cd(Propionate)2 + log_k 2.472 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609712 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 +Hg(OH)2 + 2H+ + Propionate- = Hg(Propionate)+ + 2H2O + log_k 10.594 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619711 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Cu+2 + Propionate- = Cu(Propionate)+ + log_k 2.22 + delta_h 4.1 kJ + -gamma 0 0 + # Id: 2319711 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cu+2 + 2Propionate- = Cu(Propionate)2 + log_k 3.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319712 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Ni+2 + Propionate- = Ni(Propionate)+ + log_k 0.908 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409711 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 1.00 25.0 +Co+2 + Propionate- = Co(Propionate)+ + log_k 0.671 + delta_h 4.6 kJ + -gamma 0 0 + # Id: 2009711 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 2.00 25.0 +Co+2 + 2Propionate- = Co(Propionate)2 + log_k 0.5565 + delta_h 16 kJ + -gamma 0 0 + # Id: 2009712 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 2.00 25.0 +Fe+3 + Propionate- = Fe(Propionate)+2 + log_k 4.012 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819711 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 20.0 +Cr(OH)2+ + 2H+ + Propionate- = Cr(Propionate)+2 + 2H2O + log_k 15.0773 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119711 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.50 25.0 +Cr(OH)2+ + 2H+ + 2Propionate- = Cr(Propionate)2+ + 2H2O + log_k 17.9563 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119712 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.50 25.0 +Cr(OH)2+ + 2H+ + 3Propionate- = Cr(Propionate)3 + 2H2O + log_k 20.8858 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119713 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.50 25.0 +Mg+2 + Propionate- = Mg(Propionate)+ + log_k 0.9689 + delta_h 4.2677 kJ + -gamma 0 0 + # Id: 4609710 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 +Ca+2 + Propionate- = Ca(Propionate)+ + log_k 0.9289 + delta_h 3.3472 kJ + -gamma 0 0 + # Id: 1509710 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 +Sr+2 + Propionate- = Sr(Propionate)+ + log_k 0.8589 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009711 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Ba+2 + Propionate- = Ba(Propionate)+ + log_k 0.7689 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009711 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 +Ba+2 + 2Propionate- = Ba(Propionate)2 + log_k 0.9834 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009712 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 +H+ + Butyrate- = H(Butyrate) + log_k 4.819 + delta_h 2.8 kJ + -gamma 0 0 + # Id: 3309721 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Pb+2 + Butyrate- = Pb(Butyrate)+ + log_k 2.101 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009721 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 2.00 25.0 +Zn+2 + Butyrate- = Zn(Butyrate)+ + log_k 1.4289 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509721 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Hg(OH)2 + 2H+ + Butyrate- = Hg(Butyrate)+ + 2H2O + log_k 10.3529 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619721 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Cu+2 + Butyrate- = Cu(Butyrate)+ + log_k 2.14 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319721 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Ni+2 + Butyrate- = Ni(Butyrate)+ + log_k 0.691 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409721 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 2.00 25.0 +Co+2 + Butyrate- = Co(Butyrate)+ + log_k 0.591 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009721 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 2.00 25.0 +Co+2 + 2Butyrate- = Co(Butyrate)2 + log_k 0.7765 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009722 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 2.00 25.0 +Mg+2 + Butyrate- = Mg(Butyrate)+ + log_k 0.9589 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609720 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 +Ca+2 + Butyrate- = Ca(Butyrate)+ + log_k 0.9389 + delta_h 3.3472 kJ + -gamma 0 0 + # Id: 1509720 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 +Sr+2 + Butyrate- = Sr(Butyrate)+ + log_k 0.7889 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009721 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Ba+2 + Butyrate- = Ba(Butyrate)+ + log_k 0.7389 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009721 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 +Ba+2 + 2Butyrate- = Ba(Butyrate)2 + log_k 0.88 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009722 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +H+ + Isobutyrate- = H(Isobutyrate) + log_k 4.849 + delta_h 3.2217 kJ + -gamma 0 0 + # Id: 3309731 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Isobutyrate- = Zn(Isobutyrate)+ + log_k 1.44 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509731 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Isobutyrate- = Cu(Isobutyrate)+ + log_k 2.17 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319731 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Isobutyrate- = Cu(Isobutyrate)2 + log_k 3.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319732 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Isobutyrate- = Fe(Isobutyrate)+2 + log_k 4.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819731 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Isobutyrate- = Ca(Isobutyrate)+ + log_k 0.51 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509731 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +H+ + Two_picoline = H(Two_picoline)+ + log_k 5.95 + delta_h -25.5224 kJ + -gamma 0 0 + # Id: 3309801 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Two_picoline = Cu(Two_picoline)+2 + log_k 1.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319801 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Two_picoline = Cu(Two_picoline)2+2 + log_k 2.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319802 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + Two_picoline = Cu(Two_picoline)+ + log_k 5.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309801 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 2Two_picoline = Cu(Two_picoline)2+ + log_k 7.65 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309802 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 3Two_picoline = Cu(Two_picoline)3+ + log_k 8.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309803 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Two_picoline = Ag(Two_picoline)+ + log_k 2.32 + delta_h -24.2672 kJ + -gamma 0 0 + # Id: 209801 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Two_picoline = Ag(Two_picoline)2+ + log_k 4.68 + delta_h -42.6768 kJ + -gamma 0 0 + # Id: 209802 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Two_picoline = Ni(Two_picoline)+2 + log_k 0.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409801 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Three_picoline = H(Three_picoline)+ + log_k 5.7 + delta_h -23.8488 kJ + -gamma 0 0 + # Id: 3309811 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Three_picoline = Zn(Three_picoline)+2 + log_k 1 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509811 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2Three_picoline = Zn(Three_picoline)2+2 + log_k 2.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509812 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 3Three_picoline = Zn(Three_picoline)3+2 + log_k 2.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509813 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 4Three_picoline = Zn(Three_picoline)4+2 + log_k 3.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509814 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Three_picoline = Cd(Three_picoline)+2 + log_k 1.42 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609811 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 2Three_picoline = Cd(Three_picoline)2+2 + log_k 2.27 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609812 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 3Three_picoline = Cd(Three_picoline)3+2 + log_k 3.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609813 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 4Three_picoline = Cd(Three_picoline)4+2 + log_k 4 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609814 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + Three_picoline = Cu(Three_picoline)+ + log_k 5.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309811 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 2Three_picoline = Cu(Three_picoline)2+ + log_k 7.78 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309812 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 3Three_picoline = Cu(Three_picoline)3+ + log_k 8.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309813 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 4Three_picoline = Cu(Three_picoline)4+ + log_k 9 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309814 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Three_picoline = Cu(Three_picoline)+2 + log_k 2.77 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319811 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Three_picoline = Cu(Three_picoline)2+2 + log_k 4.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319812 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 3Three_picoline = Cu(Three_picoline)3+2 + log_k 6.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319813 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 4Three_picoline = Cu(Three_picoline)4+2 + log_k 7.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319814 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Three_picoline = Ag(Three_picoline)+ + log_k 2.2 + delta_h -21.7568 kJ + -gamma 0 0 + # Id: 209811 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Three_picoline = Ag(Three_picoline)2+ + log_k 4.46 + delta_h -49.7896 kJ + -gamma 0 0 + # Id: 209812 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Three_picoline = Ni(Three_picoline)+2 + log_k 1.87 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409811 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2Three_picoline = Ni(Three_picoline)2+2 + log_k 3.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409812 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 3Three_picoline = Ni(Three_picoline)3+2 + log_k 4.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409813 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 4Three_picoline = Ni(Three_picoline)4+2 + log_k 4.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409814 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Three_picoline = Co(Three_picoline)+2 + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009811 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +Co+2 + 2Three_picoline = Co(Three_picoline)2+2 + log_k 2.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009812 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +Co+2 + 3Three_picoline = Co(Three_picoline)3+2 + log_k 2.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009813 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +H+ + Four_picoline = H(Four_picoline)+ + log_k 6.03 + delta_h -25.3132 kJ + -gamma 0 0 + # Id: 3309821 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Four_picoline = Zn(Four_picoline)+2 + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509821 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2Four_picoline = Zn(Four_picoline)2+2 + log_k 2.11 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509822 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 3Four_picoline = Zn(Four_picoline)3+2 + log_k 2.85 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509823 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Four_picoline = Cd(Four_picoline)+2 + log_k 1.59 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609821 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 2Four_picoline = Cd(Four_picoline)2+2 + log_k 2.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609822 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 3Four_picoline = Cd(Four_picoline)3+2 + log_k 3.18 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609823 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 4Four_picoline = Cd(Four_picoline)4+2 + log_k 4 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609824 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + Four_picoline = Cu(Four_picoline)+ + log_k 5.65 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309821 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 2Four_picoline = Cu(Four_picoline)2+ + log_k 8.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309822 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 3Four_picoline = Cu(Four_picoline)3+ + log_k 8.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309823 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 4Four_picoline = Cu(Four_picoline)4+ + log_k 9.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309824 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Four_picoline = Cu(Four_picoline)+2 + log_k 2.88 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319821 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Four_picoline = Cu(Four_picoline)2+2 + log_k 5.16 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319822 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 3Four_picoline = Cu(Four_picoline)3+2 + log_k 6.77 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319823 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 4Four_picoline = Cu(Four_picoline)4+2 + log_k 8.08 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319824 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 5Four_picoline = Cu(Four_picoline)5+2 + log_k 8.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319825 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Four_picoline = Ag(Four_picoline)+ + log_k 2.03 + delta_h -25.5224 kJ + -gamma 0 0 + # Id: 209821 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Four_picoline = Ag(Four_picoline)2+ + log_k 4.39 + delta_h -53.5552 kJ + -gamma 0 0 + # Id: 209822 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Four_picoline = Ni(Four_picoline)+2 + log_k 2.11 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409821 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2Four_picoline = Ni(Four_picoline)2+2 + log_k 3.59 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409822 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 3Four_picoline = Ni(Four_picoline)3+2 + log_k 4.34 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409823 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 4Four_picoline = Ni(Four_picoline)4+2 + log_k 4.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409824 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Four_picoline = Co(Four_picoline)+2 + log_k 1.56 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009821 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +Co+2 + 2Four_picoline = Co(Four_picoline)2+2 + log_k 2.51 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009822 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +Co+2 + 3Four_picoline = Co(Four_picoline)3+2 + log_k 2.94 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009823 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +Co+2 + 4Four_picoline = Co(Four_picoline)4+2 + log_k 3.17 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009824 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +H+ + Formate- = H(Formate) + log_k 3.745 + delta_h 0.1674 kJ + -gamma 0 0 + # Id: 3309831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Formate- = Pb(Formate)+ + log_k 2.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009831 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + Formate- = Zn(Formate)+ + log_k 1.44 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Formate- = Cd(Formate)+ + log_k 1.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609831 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Hg(OH)2 + Formate- + 2H+ = Hg(Formate)+ + 2H2O + log_k 9.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Formate- = Cu(Formate)+ + log_k 2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Formate- = Ni(Formate)+ + log_k 1.22 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409831 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Co+2 + Formate- = Co(Formate)+ + log_k 1.209 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009831 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 30.0 +Co+2 + 2Formate- = Co(Formate)2 + log_k 1.1365 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009832 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 2.00 25.0 +Cr+2 + Formate- = Cr(Formate)+ + log_k 1.07 + delta_h 0 kJ + -gamma 0 0 + # Id: 2109831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mg+2 + Formate- = Mg(Formate)+ + log_k 1.43 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Formate- = Ca(Formate)+ + log_k 1.43 + delta_h 4.184 kJ + -gamma 0 0 + # Id: 1509831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Sr+2 + Formate- = Sr(Formate)+ + log_k 1.39 + delta_h 4 kJ + -gamma 0 0 + # Id: 8009831 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ba+2 + Formate- = Ba(Formate)+ + log_k 1.38 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Isovalerate- = H(Isovalerate) + log_k 4.781 + delta_h 4.5606 kJ + -gamma 0 0 + # Id: 3309841 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Isovalerate- = Zn(Isovalerate)+ + log_k 1.39 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509841 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Isovalerate- = Cu(Isovalerate)+ + log_k 2.08 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319841 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Isovalerate- = Ca(Isovalerate)+ + log_k 0.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509841 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +H+ + Valerate- = H(Valerate) + log_k 4.843 + delta_h 2.887 kJ + -gamma 0 0 + # Id: 3309851 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Valerate- = Cu(Valerate)+ + log_k 2.12 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319851 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Valerate- = Ca(Valerate)+ + log_k 0.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509851 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ba+2 + Valerate- = Ba(Valerate)+ + log_k -0.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009851 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +H+ + Acetate- = H(Acetate) + log_k 4.757 + delta_h 0.41 kJ + -gamma 0 0 + # Id: 3309921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sn(OH)2 + 2H+ + Acetate- = Sn(Acetate)+ + 2H2O + log_k 10.0213 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 3.00 25.0 +Sn(OH)2 + 2H+ + 2Acetate- = Sn(Acetate)2 + 2H2O + log_k 12.32 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909922 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 3.00 25.0 +Sn(OH)2 + 2H+ + 3Acetate- = Sn(Acetate)3- + 2H2O + log_k 13.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909923 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 3.00 25.0 +Pb+2 + Acetate- = Pb(Acetate)+ + log_k 2.68 + delta_h -0.4 kJ + -gamma 0 0 + # Id: 6009921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Pb+2 + 2Acetate- = Pb(Acetate)2 + log_k 4.08 + delta_h -0.8 kJ + -gamma 0 0 + # Id: 6009922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Tl+ + Acetate- = Tl(Acetate) + log_k -0.11 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Zn+2 + Acetate- = Zn(Acetate)+ + log_k 1.58 + delta_h 8.3 kJ + -gamma 0 0 + # Id: 9509921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Zn+2 + 2Acetate- = Zn(Acetate)2 + log_k 2.6434 + delta_h 22 kJ + -gamma 0 0 + # Id: 9509922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Cd+2 + Acetate- = Cd(Acetate)+ + log_k 1.93 + delta_h 9.6 kJ + -gamma 0 0 + # Id: 1609921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cd+2 + 2Acetate- = Cd(Acetate)2 + log_k 2.86 + delta_h 15 kJ + -gamma 0 0 + # Id: 1609922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + Acetate- = Hg(Acetate)+ + 2H2O + log_k 10.494 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619920 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Hg(OH)2 + 2H+ + 2Acetate- = Hg(Acetate)2 + 2H2O + log_k 13.83 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619921 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 3.00 25.0 +Cu+2 + Acetate- = Cu(Acetate)+ + log_k 2.21 + delta_h 7.1 kJ + -gamma 0 0 + # Id: 2319921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cu+2 + 2Acetate- = Cu(Acetate)2 + log_k 3.4 + delta_h 12 kJ + -gamma 0 0 + # Id: 2319922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Cu+2 + 3Acetate- = Cu(Acetate)3- + log_k 3.9434 + delta_h 6.2 kJ + -gamma 0 0 + # Id: 2319923 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Ag+ + Acetate- = Ag(Acetate) + log_k 0.73 + delta_h 3 kJ + -gamma 0 0 + # Id: 209921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ag+ + 2Acetate- = Ag(Acetate)2- + log_k 0.64 + delta_h 3 kJ + -gamma 0 0 + # Id: 209922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ni+2 + Acetate- = Ni(Acetate)+ + log_k 1.37 + delta_h 8.7 kJ + -gamma 0 0 + # Id: 5409921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Ni+2 + 2Acetate- = Ni(Acetate)2 + log_k 2.1 + delta_h 10 kJ + -gamma 0 0 + # Id: 5409922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Co+2 + Acetate- = Co(Acetate)+ + log_k 1.38 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Co+2 + 2Acetate- = Co(Acetate)2 + log_k 0.7565 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009922 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 2.00 25.0 +Fe+2 + Acetate- = Fe(Acetate)+ + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809920 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Fe+3 + Acetate- = Fe(Acetate)+2 + log_k 4.0234 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819920 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 +Fe+3 + 2Acetate- = Fe(Acetate)2+ + log_k 7.5723 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 +Fe+3 + 3Acetate- = Fe(Acetate)3 + log_k 9.5867 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819922 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 +Mn+2 + Acetate- = Mn(Acetate)+ + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709920 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Cr+2 + Acetate- = Cr(Acetate)+ + log_k 1.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 2109921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Cr+2 + 2Acetate- = Cr(Acetate)2 + log_k 2.92 + delta_h 0 kJ + -gamma 0 0 + # Id: 2109922 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Cr(OH)2+ + 2H+ + Acetate- = Cr(Acetate)+2 + 2H2O + log_k 15.0073 + delta_h -125.62 kJ + -gamma 0 0 + # Id: 2119921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Cr(OH)2+ + 2H+ + 2Acetate- = Cr(Acetate)2+ + 2H2O + log_k 17.9963 + delta_h -117.62 kJ + -gamma 0 0 + # Id: 2119922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Cr(OH)2+ + 2H+ + 3Acetate- = Cr(Acetate)3 + 2H2O + log_k 20.7858 + delta_h -96.62 kJ + -gamma 0 0 + # Id: 2119923 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 +Be+2 + Acetate- = Be(Acetate)+ + log_k 2.0489 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Be+2 + 2Acetate- = Be(Acetate)2 + log_k 3.0034 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109922 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Mg+2 + Acetate- = Mg(Acetate)+ + log_k 1.27 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609920 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Ca+2 + Acetate- = Ca(Acetate)+ + log_k 1.18 + delta_h 4 kJ + -gamma 0 0 + # Id: 1509920 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Sr+2 + Acetate- = Sr(Acetate)+ + log_k 1.14 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Ba+2 + Acetate- = Ba(Acetate)+ + log_k 1.07 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Na+ + Acetate- = Na(Acetate) + log_k -0.18 + delta_h 12 kJ + -gamma 0 0 + # Id: 5009920 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +K+ + Acetate- = K(Acetate) + log_k -0.1955 + delta_h 4.184 kJ + -gamma 0 0 + # Id: 4109921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +H+ + Tartarate-2 = H(Tartarate)- + log_k 4.366 + delta_h -0.7531 kJ + -gamma 0 0 + # Id: 3309931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2H+ + Tartarate-2 = H2(Tartarate) + log_k 7.402 + delta_h -3.6819 kJ + -gamma 0 0 + # Id: 3309932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Sn(OH)2 + 2H+ + Tartarate-2 = Sn(Tartarate) + 2H2O + log_k 13.1518 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909931 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 +Pb+2 + Tartarate-2 = Pb(Tartarate) + log_k 3.98 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + 2Tartarate-2 = Al(Tartarate)2- + log_k 9.37 + delta_h 0 kJ + -gamma 0 0 + # Id: 309931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Tl+ + Tartarate-2 = Tl(Tartarate)- + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Tl+ + Tartarate-2 + H+ = TlH(Tartarate) + log_k 4.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Tartarate-2 = Zn(Tartarate) + log_k 3.43 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2Tartarate-2 = Zn(Tartarate)2-2 + log_k 5.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Tartarate-2 + H+ = ZnH(Tartarate)+ + log_k 5.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509933 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Tartarate-2 = Cd(Tartarate) + log_k 2.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2Tartarate-2 = Cd(Tartarate)2-2 + log_k 4.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Tartarate-2 + 2H+ = Hg(Tartarate) + 2H2O + log_k 14 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Tartarate-2 = Cu(Tartarate) + log_k 3.97 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Tartarate-2 + H+ = CuH(Tartarate)+ + log_k 6.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Tartarate-2 = Ni(Tartarate) + log_k 3.46 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Tartarate-2 + H+ = NiH(Tartarate)+ + log_k 5.89 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Tartarate-2 = Co(Tartarate) + log_k 3.05 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009931 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Co+2 + 2Tartarate-2 = Co(Tartarate)2-2 + log_k 4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009932 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Co+2 + H+ + Tartarate-2 = CoH(Tartarate)+ + log_k 5.754 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009933 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 20.0 +Fe+2 + Tartarate-2 = Fe(Tartarate) + log_k 3.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Tartarate-2 = Fe(Tartarate)+ + log_k 7.78 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + Tartarate-2 = Mn(Tartarate) + log_k 3.38 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + Tartarate-2 + H+ = MnH(Tartarate)+ + log_k 6 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mg+2 + Tartarate-2 = Mg(Tartarate) + log_k 2.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mg+2 + Tartarate-2 + H+ = MgH(Tartarate)+ + log_k 5.75 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Be+2 + Tartarate-2 = Be(Tartarate) + log_k 2.768 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109931 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +Be+2 + 2Tartarate-2 = Be(Tartarate)2-2 + log_k 4.008 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109932 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +Ca+2 + Tartarate-2 = Ca(Tartarate) + log_k 2.8 + delta_h -8.368 kJ + -gamma 0 0 + # Id: 1509931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Tartarate-2 + H+ = CaH(Tartarate)+ + log_k 5.86 + delta_h -9.1211 kJ + -gamma 0 0 + # Id: 1509932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Sr+2 + Tartarate-2 = Sr(Tartarate) + log_k 2.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009931 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 20.0 +Sr+2 + H+ + Tartarate-2 = SrH(Tartarate)+ + log_k 5.8949 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009932 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Ba+2 + Tartarate-2 = Ba(Tartarate) + log_k 2.54 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ba+2 + Tartarate-2 + H+ = BaH(Tartarate)+ + log_k 5.77 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Na+ + Tartarate-2 = Na(Tartarate)- + log_k 0.9 + delta_h -0.8368 kJ + -gamma 0 0 + # Id: 5009931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Na+ + Tartarate-2 + H+ = NaH(Tartarate) + log_k 4.58 + delta_h -2.8451 kJ + -gamma 0 0 + # Id: 5009932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +K+ + Tartarate-2 = K(Tartarate)- + log_k 0.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 4109931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Glycine- = H(Glycine) + log_k 9.778 + delta_h -44.3504 kJ + -gamma 0 0 + # Id: 3309941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2H+ + Glycine- = H2(Glycine)+ + log_k 12.128 + delta_h -48.4507 kJ + -gamma 0 0 + # Id: 3309942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Glycine- = Pb(Glycine)+ + log_k 5.47 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + 2Glycine- = Pb(Glycine)2 + log_k 8.86 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009942 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Tl+ + Glycine- = Tl(Glycine) + log_k 1.72 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Glycine- = Zn(Glycine)+ + log_k 5.38 + delta_h -11.7152 kJ + -gamma 0 0 + # Id: 9509941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2Glycine- = Zn(Glycine)2 + log_k 9.81 + delta_h -24.2672 kJ + -gamma 0 0 + # Id: 9509942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 3Glycine- = Zn(Glycine)3- + log_k 12.3 + delta_h -39.748 kJ + -gamma 0 0 + # Id: 9509943 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Glycine- = Cd(Glycine)+ + log_k 4.69 + delta_h -8.7864 kJ + -gamma 0 0 + # Id: 1609941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2Glycine- = Cd(Glycine)2 + log_k 8.4 + delta_h -22.5936 kJ + -gamma 0 0 + # Id: 1609942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 3Glycine- = Cd(Glycine)3- + log_k 10.7 + delta_h -35.9824 kJ + -gamma 0 0 + # Id: 1609943 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Glycine- + 2H+ = Hg(Glycine)+ + 2H2O + log_k 17 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619941 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Hg(OH)2 + 2Glycine- + 2H+ = Hg(Glycine)2 + 2H2O + log_k 25.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619942 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cu+ + 2Glycine- = Cu(Glycine)2- + log_k 10.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Glycine- = Cu(Glycine)+ + log_k 8.57 + delta_h -25.104 kJ + -gamma 0 0 + # Id: 2319941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Glycine- = Cu(Glycine)2 + log_k 15.7 + delta_h -54.8104 kJ + -gamma 0 0 + # Id: 2319942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Glycine- = Ag(Glycine) + log_k 3.51 + delta_h -19.2464 kJ + -gamma 0 0 + # Id: 209941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Glycine- = Ag(Glycine)2- + log_k 6.89 + delta_h -48.116 kJ + -gamma 0 0 + # Id: 209942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Glycine- = Ni(Glycine)+ + log_k 6.15 + delta_h -18.828 kJ + -gamma 0 0 + # Id: 5409941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2Glycine- = Ni(Glycine)2 + log_k 11.12 + delta_h -38.0744 kJ + -gamma 0 0 + # Id: 5409942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 3Glycine- = Ni(Glycine)3- + log_k 14.63 + delta_h -62.3416 kJ + -gamma 0 0 + # Id: 5409943 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Co+2 + Glycine- = Co(Glycine)+ + log_k 5.07 + delta_h -12 kJ + -gamma 0 0 + # Id: 2009941 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Co+2 + 2Glycine- = Co(Glycine)2 + log_k 9.07 + delta_h -26 kJ + -gamma 0 0 + # Id: 2009942 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Co+2 + 3Glycine- = Co(Glycine)3- + log_k 11.6 + delta_h -41 kJ + -gamma 0 0 + # Id: 2009943 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Co+2 + Glycine- + H2O = CoOH(Glycine) + H+ + log_k -5.02 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009944 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Fe+2 + Glycine- = Fe(Glycine)+ + log_k 4.31 + delta_h -15.0624 kJ + -gamma 0 0 + # Id: 2809941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + 2Glycine- = Fe(Glycine)2 + log_k 8.29 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Glycine- = Fe(Glycine)+2 + log_k 9.38 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Glycine- + H+ = FeH(Glycine)+3 + log_k 11.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + Glycine- = Mn(Glycine)+ + log_k 3.19 + delta_h -1.2552 kJ + -gamma 0 0 + # Id: 4709941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + 2Glycine- = Mn(Glycine)2 + log_k 5.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + Glycine- + 2H+ = Cr(Glycine)+2 + 2H2O + log_k 18.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119941 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + 2Glycine- + 2H+ = Cr(Glycine)2+ + 2H2O + log_k 25.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119942 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + 3Glycine- + 2H+ = Cr(Glycine)3 + 2H2O + log_k 31.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119943 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Mg+2 + Glycine- = Mg(Glycine)+ + log_k 2.08 + delta_h 4.184 kJ + -gamma 0 0 + # Id: 4609941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Glycine- = Ca(Glycine)+ + log_k 1.39 + delta_h -4.184 kJ + -gamma 0 0 + # Id: 1509941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Glycine- + H+ = CaH(Glycine)+2 + log_k 10.1 + delta_h -35.9824 kJ + -gamma 0 0 + # Id: 1509942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Sr+2 + Glycine- = Sr(Glycine)+ + log_k 0.91 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009941 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 +Ba+2 + Glycine- = Ba(Glycine)+ + log_k 0.77 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Salicylate-2 = H(Salicylate)- + log_k 13.7 + delta_h -35.7732 kJ + -gamma 0 0 + # Id: 3309951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2H+ + Salicylate-2 = H2(Salicylate) + log_k 16.8 + delta_h -38.7857 kJ + -gamma 0 0 + # Id: 3309952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Salicylate-2 = Zn(Salicylate) + log_k 7.71 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509951 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + Salicylate-2 + H+ = ZnH(Salicylate)+ + log_k 15.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Salicylate-2 = Cd(Salicylate) + log_k 6.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Salicylate-2 + H+ = CdH(Salicylate)+ + log_k 16 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Salicylate-2 = Cu(Salicylate) + log_k 11.3 + delta_h -17.9912 kJ + -gamma 0 0 + # Id: 2319951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Salicylate-2 = Cu(Salicylate)2-2 + log_k 19.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Salicylate-2 + H+ = CuH(Salicylate)+ + log_k 14.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319953 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Salicylate-2 = Ni(Salicylate) + log_k 8.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2Salicylate-2 = Ni(Salicylate)2-2 + log_k 12.64 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409952 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Co+2 + Salicylate-2 = Co(Salicylate) + log_k 7.4289 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009951 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 +Co+2 + 2Salicylate-2 = Co(Salicylate)2-2 + log_k 11.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009952 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 +Fe+2 + Salicylate-2 = Fe(Salicylate) + log_k 7.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + 2Salicylate-2 = Fe(Salicylate)2-2 + log_k 11.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Salicylate-2 = Fe(Salicylate)+ + log_k 17.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + 2Salicylate-2 = Fe(Salicylate)2- + log_k 29.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + Salicylate-2 = Mn(Salicylate) + log_k 6.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + 2Salicylate-2 = Mn(Salicylate)2-2 + log_k 10.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Be+2 + Salicylate-2 = Be(Salicylate) + log_k 13.3889 + delta_h -31.7732 kJ + -gamma 0 0 + # Id: 1109951 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 +Be+2 + 2Salicylate-2 = Be(Salicylate)2-2 + log_k 23.25 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109952 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Mg+2 + Salicylate-2 = Mg(Salicylate) + log_k 5.76 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mg+2 + Salicylate-2 + H+ = MgH(Salicylate)+ + log_k 15.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609952 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ca+2 + Salicylate-2 = Ca(Salicylate) + log_k 4.05 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Salicylate-2 + H+ = CaH(Salicylate)+ + log_k 14.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ba+2 + Salicylate-2 + H+ = BaH(Salicylate)+ + log_k 13.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009951 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +H+ + Glutamate-2 = H(Glutamate)- + log_k 9.96 + delta_h -41.0032 kJ + -gamma 0 0 + # Id: 3309961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2H+ + Glutamate-2 = H2(Glutamate) + log_k 14.26 + delta_h -43.5136 kJ + -gamma 0 0 + # Id: 3309962 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +3H+ + Glutamate-2 = H3(Glutamate)+ + log_k 16.42 + delta_h -46.8608 kJ + -gamma 0 0 + # Id: 3309963 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Glutamate-2 = Pb(Glutamate) + log_k 6.43 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009961 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Pb+2 + 2Glutamate-2 = Pb(Glutamate)2-2 + log_k 8.61 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009962 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Pb+2 + Glutamate-2 + H+ = PbH(Glutamate)+ + log_k 14.08 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009963 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Al+3 + Glutamate-2 + H+ = AlH(Glutamate)+2 + log_k 13.07 + delta_h 0 kJ + -gamma 0 0 + # Id: 309961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Glutamate-2 = Zn(Glutamate) + log_k 6.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509961 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 2Glutamate-2 = Zn(Glutamate)2-2 + log_k 9.13 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509962 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 3Glutamate-2 = Zn(Glutamate)3-4 + log_k 9.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509963 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + Glutamate-2 = Cd(Glutamate) + log_k 4.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2Glutamate-2 = Cd(Glutamate)2-2 + log_k 7.59 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609962 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Glutamate-2 + 2H+ = Hg(Glutamate) + 2H2O + log_k 19.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619961 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Hg(OH)2 + 2Glutamate-2 + 2H+ = Hg(Glutamate)2-2 + 2H2O + log_k 26.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619962 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cu+2 + Glutamate-2 = Cu(Glutamate) + log_k 9.17 + delta_h -20.92 kJ + -gamma 0 0 + # Id: 2319961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Glutamate-2 = Cu(Glutamate)2-2 + log_k 15.78 + delta_h -48.116 kJ + -gamma 0 0 + # Id: 2319962 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Glutamate-2 + H+ = CuH(Glutamate)+ + log_k 13.3 + delta_h -28.0328 kJ + -gamma 0 0 + # Id: 2319963 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + Glutamate-2 = Ag(Glutamate)- + log_k 4.22 + delta_h 0 kJ + -gamma 0 0 + # Id: 209961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2Glutamate-2 = Ag(Glutamate)2-3 + log_k 7.36 + delta_h 0 kJ + -gamma 0 0 + # Id: 209962 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +2Ag+ + Glutamate-2 = Ag2(Glutamate) + log_k 3.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 209963 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Glutamate-2 = Ni(Glutamate) + log_k 6.47 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2Glutamate-2 = Ni(Glutamate)2-2 + log_k 10.7 + delta_h -30.9616 kJ + -gamma 0 0 + # Id: 5409962 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Glutamate-2 = Co(Glutamate) + log_k 5.4178 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009961 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Co+2 + 2Glutamate-2 = Co(Glutamate)2-2 + log_k 8.7178 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009962 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Mn+2 + Glutamate-2 = Mn(Glutamate) + log_k 4.95 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709961 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Mn+2 + 2Glutamate-2 = Mn(Glutamate)2-2 + log_k 8.48 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709962 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + Glutamate-2 + 2H+ = Cr(Glutamate)+ + 2H2O + log_k 22.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119961 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + 2Glutamate-2 + 2H+ = Cr(Glutamate)2- + 2H2O + log_k 30.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119962 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + Glutamate-2 + 3H+ = CrH(Glutamate)+2 + 2H2O + log_k 25.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119963 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Mg+2 + Glutamate-2 = Mg(Glutamate) + log_k 2.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Glutamate-2 = Ca(Glutamate) + log_k 2.06 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Glutamate-2 + H+ = CaH(Glutamate)+ + log_k 11.13 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509962 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Sr+2 + Glutamate-2 = Sr(Glutamate) + log_k 2.2278 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009961 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Ba+2 + Glutamate-2 = Ba(Glutamate) + log_k 2.14 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +H+ + Phthalate-2 = H(Phthalate)- + log_k 5.408 + delta_h 2.1757 kJ + -gamma 0 0 + # Id: 3309971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2H+ + Phthalate-2 = H2(Phthalate) + log_k 8.358 + delta_h 4.8534 kJ + -gamma 0 0 + # Id: 3309972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Phthalate-2 = Pb(Phthalate) + log_k 4.26 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009971 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Pb+2 + 2Phthalate-2 = Pb(Phthalate)2-2 + log_k 4.83 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Phthalate-2 + H+ = PbH(Phthalate)+ + log_k 6.98 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009973 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + Phthalate-2 = Al(Phthalate)+ + log_k 4.56 + delta_h 0 kJ + -gamma 0 0 + # Id: 309971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + 2Phthalate-2 = Al(Phthalate)2- + log_k 7.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 309972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Phthalate-2 = Zn(Phthalate) + log_k 2.91 + delta_h 13.3888 kJ + -gamma 0 0 + # Id: 9509971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2Phthalate-2 = Zn(Phthalate)2-2 + log_k 4.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Phthalate-2 = Cd(Phthalate) + log_k 3.43 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Phthalate-2 + H+ = CdH(Phthalate)+ + log_k 6.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609973 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2Phthalate-2 = Cd(Phthalate)2-2 + log_k 3.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Phthalate-2 = Cu(Phthalate) + log_k 4.02 + delta_h 8.368 kJ + -gamma 0 0 + # Id: 2319971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Phthalate-2 + H+ = CuH(Phthalate)+ + log_k 7.1 + delta_h 3.8493 kJ + -gamma 0 0 + # Id: 2319970 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2Phthalate-2 = Cu(Phthalate)2-2 + log_k 5.3 + delta_h 15.8992 kJ + -gamma 0 0 + # Id: 2319972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Phthalate-2 = Ni(Phthalate) + log_k 2.95 + delta_h 7.5312 kJ + -gamma 0 0 + # Id: 5409971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Phthalate-2 + H+ = NiH(Phthalate)+ + log_k 6.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Co+2 + Phthalate-2 = Co(Phthalate) + log_k 2.83 + delta_h 7.9 kJ + -gamma 0 0 + # Id: 2009971 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 +Co+2 + H+ + Phthalate-2 = CoH(Phthalate)+ + log_k 7.227 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009972 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 +Mn+2 + Phthalate-2 = Mn(Phthalate) + log_k 2.74 + delta_h 10.0416 kJ + -gamma 0 0 + # Id: 4709971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + Phthalate-2 + 2H+ = Cr(Phthalate)+ + 2H2O + log_k 16.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119971 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + 2Phthalate-2 + 2H+ = Cr(Phthalate)2- + 2H2O + log_k 21.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119972 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + 3Phthalate-2 + 2H+ = Cr(Phthalate)3-3 + 2H2O + log_k 23.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119973 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Be+2 + Phthalate-2 = Be(Phthalate) + log_k 4.8278 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109971 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Be+2 + 2Phthalate-2 = Be(Phthalate)2-2 + log_k 6.5478 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109972 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 +Mg+2 + Phthalate-2 = Mg(Phthalate) + log_k 2.49 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609971 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ca+2 + Phthalate-2 = Ca(Phthalate) + log_k 2.45 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509970 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Phthalate-2 + H+ = CaH(Phthalate)+ + log_k 6.43 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ba+2 + Phthalate-2 = Ba(Phthalate) + log_k 2.33 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Na+ + Phthalate-2 = Na(Phthalate)- + log_k 0.8 + delta_h 4.184 kJ + -gamma 0 0 + # Id: 5009970 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +K+ + Phthalate-2 = K(Phthalate)- + log_k 0.7 + delta_h 3.7656 kJ + -gamma 0 0 + # Id: 4109971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +PHASES +Sulfur + S + H+ + 2e- = HS- + log_k -2.1449 + delta_h -16.3 kJ +Semetal(hex + Se + H+ + 2e- = HSe- + log_k -7.7084 + delta_h 15.9 kJ +Semetal(am) + Se + H+ + 2e- = HSe- + log_k -7.1099 + delta_h 10.8784 kJ +Sbmetal + Sb + 3H2O = Sb(OH)3 + 3H+ + 3e- + log_k -11.6889 + delta_h 83.89 kJ +Snmetal(wht) + Sn + 2H2O = Sn(OH)2 + 2H+ + 2e- + log_k -2.3266 + delta_h -0 kJ +Pbmetal + Pb = Pb+2 + 2e- + log_k 4.2462 + delta_h 0.92 kJ +Tlmetal + Tl = Tl+ + e- + log_k 5.6762 + delta_h 5.36 kJ +Znmetal + Zn = Zn+2 + 2e- + log_k 25.7886 + delta_h -153.39 kJ +Cdmetal(alpha) + Cd = Cd+2 + 2e- + log_k 13.5147 + delta_h -75.33 kJ +Cdmetal(gamma) + Cd = Cd+2 + 2e- + log_k 13.618 + delta_h -75.92 kJ +Hgmetal(l) + Hg = 0.5Hg2+2 + e- + log_k -13.4517 + delta_h 83.435 kJ +Cumetal + Cu = Cu+ + e- + log_k -8.756 + delta_h 71.67 kJ +Agmetal + Ag = Ag+ + e- + log_k -13.5065 + delta_h 105.79 kJ +Crmetal + Cr = Cr+2 + 2e- + log_k 30.4831 + delta_h -172 kJ +Vmetal + V = V+3 + 3e- + log_k 44.0253 + delta_h -259 kJ +Stibnite + Sb2S3 + 6H2O = 2Sb(OH)3 + 3H+ + 3HS- + log_k -50.46 + delta_h 293.78 kJ +Orpiment + As2S3 + 6H2O = 2H3AsO3 + 3HS- + 3H+ + log_k -61.0663 + delta_h 350.68 kJ +Realgar + AsS + 3H2O = H3AsO3 + HS- + 2H+ + e- + log_k -19.747 + delta_h 127.8 kJ +SnS + SnS + 2H2O = Sn(OH)2 + H+ + HS- + log_k -19.114 + delta_h -0 kJ +SnS2 + SnS2 + 6H2O = Sn(OH)6-2 + 4H+ + 2HS- + log_k -57.4538 + delta_h -0 kJ +Galena + PbS + H+ = Pb+2 + HS- + log_k -13.97 + delta_h 80 kJ +Tl2S + Tl2S + H+ = 2Tl+ + HS- + log_k -7.19 + delta_h 91.52 kJ +ZnS(am) + ZnS + H+ = Zn+2 + HS- + log_k -9.052 + delta_h 15.3553 kJ +Sphalerite + ZnS + H+ = Zn+2 + HS- + log_k -11.45 + delta_h 30 kJ +Wurtzite + ZnS + H+ = Zn+2 + HS- + log_k -8.95 + delta_h 21.171 kJ +Greenockite + CdS + H+ = Cd+2 + HS- + log_k -14.36 + delta_h 55 kJ +Hg2S + Hg2S + H+ = Hg2+2 + HS- + log_k -11.6765 + delta_h 69.7473 kJ +Cinnabar + HgS + 2H2O = Hg(OH)2 + H+ + HS- + log_k -45.694 + delta_h 253.76 kJ +Metacinnabar + HgS + 2H2O = Hg(OH)2 + H+ + HS- + log_k -45.094 + delta_h 253.72 kJ +Chalcocite + Cu2S + H+ = 2Cu+ + HS- + log_k -34.92 + delta_h 168 kJ +Djurleite + Cu0.066Cu1.868S + H+ = 0.066Cu+2 + 1.868Cu+ + HS- + log_k -33.92 + delta_h 200.334 kJ +Anilite + Cu0.25Cu1.5S + H+ = 0.25Cu+2 + 1.5Cu+ + HS- + log_k -31.878 + delta_h 182.15 kJ +BlaubleiII + Cu0.6Cu0.8S + H+ = 0.6Cu+2 + 0.8Cu+ + HS- + log_k -27.279 + delta_h -0 kJ +BlaubleiI + Cu0.9Cu0.2S + H+ = 0.9Cu+2 + 0.2Cu+ + HS- + log_k -24.162 + delta_h -0 kJ +Covellite + CuS + H+ = Cu+2 + HS- + log_k -22.3 + delta_h 97 kJ +Chalcopyrite + CuFeS2 + 2H+ = Cu+2 + Fe+2 + 2HS- + log_k -35.27 + delta_h 148.448 kJ +Acanthite + Ag2S + H+ = 2Ag+ + HS- + log_k -36.22 + delta_h 227 kJ +NiS(alpha) + NiS + H+ = Ni+2 + HS- + log_k -5.6 + delta_h -0 kJ +NiS(beta) + NiS + H+ = Ni+2 + HS- + log_k -11.1 + delta_h -0 kJ +NiS(gamma) + NiS + H+ = Ni+2 + HS- + log_k -12.8 + delta_h -0 kJ +CoS(alpha) + CoS + H+ = Co+2 + HS- + log_k -7.44 + delta_h -0 kJ +CoS(beta) + CoS + H+ = Co+2 + HS- + log_k -11.07 + delta_h -0 kJ +FeS(ppt) + FeS + H+ = Fe+2 + HS- + log_k -2.95 + delta_h -11 kJ +Greigite + Fe3S4 + 4H+ = 2Fe+3 + Fe+2 + 4HS- + log_k -45.035 + delta_h -0 kJ +Mackinawite + FeS + H+ = Fe+2 + HS- + log_k -3.6 + delta_h -0 kJ +Pyrite + FeS2 + 2H+ + 2e- = Fe+2 + 2HS- + log_k -18.5082 + delta_h 49.844 kJ +MnS(grn) + MnS + H+ = Mn+2 + HS- + log_k 0.17 + delta_h -32 kJ +MnS(pnk) + MnS + H+ = Mn+2 + HS- + log_k 3.34 + delta_h -0 kJ +MoS2 + MoS2 + 4H2O = MoO4-2 + 6H+ + 2HS- + 2e- + log_k -70.2596 + delta_h 389.02 kJ +BeS + BeS + H+ = Be+2 + HS- + log_k 19.38 + delta_h -0 kJ +BaS + BaS + H+ = Ba+2 + HS- + log_k 16.18 + delta_h -0 kJ +Hg2(Cyanide)2 + Hg2(Cyanide)2 = Hg2+2 + 2Cyanide- + log_k -39.3 + delta_h -0 kJ +CuCyanide + CuCyanide = Cu+ + Cyanide- + log_k -19.5 + delta_h -19 kJ +AgCyanide + AgCyanide = Ag+ + Cyanide- + log_k -15.74 + delta_h 110.395 kJ +Ag2(Cyanide)2 + Ag2(Cyanide)2 = 2Ag+ + 2Cyanide- + log_k -11.3289 + delta_h -0 kJ +NaCyanide(cubic) + NaCyanide = Cyanide- + Na+ + log_k 1.6012 + delta_h 0.969 kJ +KCyanide(cubic) + KCyanide = Cyanide- + K+ + log_k 1.4188 + delta_h 11.93 kJ +Pb2Fe(Cyanide)6 + Pb2Fe(Cyanide)6 = 2Pb+2 + Fe+2 + 6Cyanide- + log_k -53.42 + delta_h -0 kJ +Zn2Fe(Cyanide)6 + Zn2Fe(Cyanide)6 = 2Zn+2 + Fe+2 + 6Cyanide- + log_k -51.08 + delta_h -0 kJ +Cd2Fe(Cyanide)6 + Cd2Fe(Cyanide)6 = 2Cd+2 + Fe+2 + 6Cyanide- + log_k -52.78 + delta_h -0 kJ +Ag4Fe(Cyanide)6 + Ag4Fe(Cyanide)6 = 4Ag+ + Fe+2 + 6Cyanide- + log_k -79.47 + delta_h -0 kJ +Ag3Fe(Cyanide)6 + Ag3Fe(Cyanide)6 = 3Ag+ + Fe+3 + 6Cyanide- + log_k -72.7867 + delta_h -0 kJ +Mn3(Fe(Cyanide)6)2 + Mn3(Fe(Cyanide)6)2 = 3Mn+2 + 2Fe+3 + 12Cyanide- + log_k -105.4 + delta_h -0 kJ +Sb2Se3 + Sb2Se3 + 6H2O = 2Sb(OH)3 + 3HSe- + 3H+ + log_k -67.7571 + delta_h 343.046 kJ +SnSe + SnSe + 2H2O = Sn(OH)2 + H+ + HSe- + log_k -30.494 + delta_h -0 kJ +SnSe2 + SnSe2 + 6H2O = Sn(OH)6-2 + 4H+ + 2HSe- + log_k -65.1189 + delta_h -0 kJ +Clausthalite + PbSe + H+ = Pb+2 + HSe- + log_k -27.1 + delta_h 119.72 kJ +Tl2Se + Tl2Se + H+ = 2Tl+ + HSe- + log_k -18.1 + delta_h 85.62 kJ +ZnSe + ZnSe + H+ = Zn+2 + HSe- + log_k -14.4 + delta_h 25.51 kJ +CdSe + CdSe + H+ = Cd+2 + HSe- + log_k -20.2 + delta_h 75.9814 kJ +HgSe + HgSe + 2H2O = Hg(OH)2 + H+ + HSe- + log_k -55.694 + delta_h -0 kJ +Cu2Se(alpha) + Cu2Se + H+ = 2Cu+ + HSe- + log_k -45.8 + delta_h 214.263 kJ +Cu3Se2 + Cu3Se2 + 2H+ = 2HSe- + 2Cu+ + Cu+2 + log_k -63.4911 + delta_h 340.327 kJ +CuSe + CuSe + H+ = Cu+2 + HSe- + log_k -33.1 + delta_h 121.127 kJ +CuSe2 + CuSe2 + 2H+ + 2e- = 2HSe- + Cu+2 + log_k -33.3655 + delta_h 140.582 kJ +Ag2Se + Ag2Se + H+ = 2Ag+ + HSe- + log_k -48.7 + delta_h 265.48 kJ +NiSe + NiSe + H+ = Ni+2 + HSe- + log_k -17.7 + delta_h -0 kJ +CoSe + CoSe + H+ = Co+2 + HSe- + log_k -16.2 + delta_h -0 kJ +FeSe + FeSe + H+ = Fe+2 + HSe- + log_k -11 + delta_h 2.092 kJ +Ferroselite + FeSe2 + 2H+ + 2e- = 2HSe- + Fe+2 + log_k -18.5959 + delta_h 47.2792 kJ +MnSe + MnSe + H+ = Mn+2 + HSe- + log_k 3.5 + delta_h -98.15 kJ +AlSb + AlSb + 3H2O = Sb(OH)3 + 6e- + Al+3 + 3H+ + log_k 65.6241 + delta_h -0 kJ +ZnSb + ZnSb + 3H2O = Sb(OH)3 + 5e- + Zn+2 + 3H+ + log_k 11.0138 + delta_h -54.8773 kJ +CdSb + CdSb + 3H2O = Sb(OH)3 + 5e- + 3H+ + Cd+2 + log_k -0.3501 + delta_h 22.36 kJ +Cu2Sb:3H2O + Cu2Sb:3H2O = Sb(OH)3 + 6e- + 3H+ + Cu+ + Cu+2 + log_k -34.8827 + delta_h 233.237 kJ +Cu3Sb + Cu3Sb + 3H2O = Sb(OH)3 + 6e- + 3H+ + 3Cu+ + log_k -42.5937 + delta_h 308.131 kJ +#Ag4Sb +# Ag4Sb + 3H2O = Sb(OH)3 + 6e- + 3Ag+ + 3H+ +# log_k -56.1818 +# delta_h -0 kJ +Breithauptite + NiSb + 3H2O = Sb(OH)3 + 5e- + 3H+ + Ni+2 + log_k -18.5225 + delta_h 96.0019 kJ +MnSb + MnSb + 3H2O = Mn+3 + Sb(OH)3 + 6e- + 3H+ + log_k -2.9099 + delta_h 21.1083 kJ +Mn2Sb + Mn2Sb + 3H2O = 2Mn+2 + Sb(OH)3 + 7e- + 3H+ + log_k 61.0796 + delta_h -0 kJ +USb2 + USb2 + 8H2O = UO2+2 + 2Sb(OH)3 + 12e- + 10H+ + log_k 29.5771 + delta_h -103.56 kJ +U3Sb4 + U3Sb4 + 12H2O = 3U+4 + 4Sb(OH)3 + 24e- + 12H+ + log_k 152.383 + delta_h -986.04 kJ +Mg2Sb3 + Mg2Sb3 + 9H2O = 2Mg+2 + 3Sb(OH)3 + 9H+ + 13e- + log_k 74.6838 + delta_h -0 kJ +Ca3Sb2 + Ca3Sb2 + 6H2O = 3Ca+2 + 2Sb(OH)3 + 6H+ + 12e- + log_k 142.974 + delta_h -732.744 kJ +NaSb + NaSb + 3H2O = Na+ + Sb(OH)3 + 3H+ + 4e- + log_k 23.1658 + delta_h -93.45 kJ +Na3Sb + Na3Sb + 3H2O = 3Na+ + Sb(OH)3 + 3H+ + 6e- + log_k 94.4517 + delta_h -432.13 kJ +SeO2 + SeO2 + H2O = HSeO3- + H+ + log_k 0.1246 + delta_h 1.4016 kJ +SeO3 + SeO3 + H2O = SeO4-2 + 2H+ + log_k 21.044 + delta_h -146.377 kJ +Sb2O5 + Sb2O5 + 7H2O = 2Sb(OH)6- + 2H+ + log_k -9.6674 + delta_h -0 kJ +SbO2 + SbO2 + 4H2O = Sb(OH)6- + e- + 2H+ + log_k -27.8241 + delta_h -0 kJ +Sb2O4 + Sb2O4 + 2H2O + 2H+ + 2e- = 2Sb(OH)3 + log_k 3.4021 + delta_h -68.04 kJ +Sb4O6(cubic) + Sb4O6 + 6H2O = 4Sb(OH)3 + log_k -18.2612 + delta_h 61.1801 kJ +Sb4O6(orth) + Sb4O6 + 6H2O = 4Sb(OH)3 + log_k -17.9012 + delta_h 37.6801 kJ +Sb(OH)3 + Sb(OH)3 = Sb(OH)3 + log_k -7.1099 + delta_h 30.1248 kJ +Senarmontite + Sb2O3 + 3H2O = 2Sb(OH)3 + log_k -12.3654 + delta_h 30.6478 kJ +Valentinite + Sb2O3 + 3H2O = 2Sb(OH)3 + log_k -8.4806 + delta_h 19.0163 kJ +Chalcedony + SiO2 + 2H2O = H4SiO4 + log_k -3.55 + delta_h 19.7 kJ +Cristobalite + SiO2 + 2H2O = H4SiO4 + log_k -3.35 + delta_h 20.006 kJ +Quartz + SiO2 + 2H2O = H4SiO4 + log_k -4 + delta_h 22.36 kJ +SiO2(am-gel) + SiO2 + 2H2O = H4SiO4 + log_k -2.71 + delta_h 14 kJ +SiO2(am-ppt) + SiO2 + 2H2O = H4SiO4 + log_k -2.74 + delta_h 15.15 kJ +SnO + SnO + H2O = Sn(OH)2 + log_k -4.9141 + delta_h -0 kJ +SnO2 + SnO2 + 4H2O = Sn(OH)6-2 + 2H+ + log_k -28.9749 + delta_h -0 kJ +Sn(OH)2 + Sn(OH)2 = Sn(OH)2 + log_k -5.4309 + delta_h -0 kJ +Sn(OH)4 + Sn(OH)4 + 2H2O = Sn(OH)6-2 + 2H+ + log_k -22.2808 + delta_h -0 kJ +H2Sn(OH)6 + H2Sn(OH)6 = Sn(OH)6-2 + 2H+ + log_k -23.5281 + delta_h -0 kJ +Massicot + PbO + 2H+ = Pb+2 + H2O + log_k 12.894 + delta_h -66.848 kJ +Litharge + PbO + 2H+ = Pb+2 + H2O + log_k 12.694 + delta_h -65.501 kJ +PbO:0.3H2O + PbO:0.33H2O + 2H+ = Pb+2 + 1.33H2O + log_k 12.98 + delta_h -0 kJ +Plattnerite + PbO2 + 4H+ + 2e- = Pb+2 + 2H2O + log_k 49.6001 + delta_h -296.27 kJ +Pb(OH)2 + Pb(OH)2 + 2H+ = Pb+2 + 2H2O + log_k 8.15 + delta_h -58.5342 kJ +Pb2O(OH)2 + Pb2O(OH)2 + 4H+ = 2Pb+2 + 3H2O + log_k 26.188 + delta_h -0 kJ +Al(OH)3(am) + Al(OH)3 + 3H+ = Al+3 + 3H2O + log_k 10.8 + delta_h -111 kJ +Boehmite + AlOOH + 3H+ = Al+3 + 2H2O + log_k 8.578 + delta_h -117.696 kJ +Diaspore + AlOOH + 3H+ = Al+3 + 2H2O + log_k 6.873 + delta_h -103.052 kJ +Gibbsite + Al(OH)3 + 3H+ = Al+3 + 3H2O + log_k 8.291 + delta_h -95.3952 kJ +Tl2O + Tl2O + 2H+ = 2Tl+ + H2O + log_k 27.0915 + delta_h -96.41 kJ +TlOH + TlOH + H+ = Tl+ + H2O + log_k 12.9186 + delta_h -41.57 kJ +Avicennite + Tl2O3 + 3H2O = 2Tl(OH)3 + log_k -13 + delta_h -0 kJ +Tl(OH)3 + Tl(OH)3 = Tl(OH)3 + log_k -5.441 + delta_h -0 kJ +Zn(OH)2(am) + Zn(OH)2 + 2H+ = Zn+2 + 2H2O + log_k 12.474 + delta_h -80.62 kJ +Zn(OH)2 + Zn(OH)2 + 2H+ = Zn+2 + 2H2O + log_k 12.2 + delta_h -0 kJ +Zn(OH)2(beta) + Zn(OH)2 + 2H+ = Zn+2 + 2H2O + log_k 11.754 + delta_h -83.14 kJ +Zn(OH)2(gamma) + Zn(OH)2 + 2H+ = Zn+2 + 2H2O + log_k 11.734 + delta_h -0 kJ +Zn(OH)2(epsilon) + Zn(OH)2 + 2H+ = Zn+2 + 2H2O + log_k 11.534 + delta_h -81.8 kJ +ZnO(active) + ZnO + 2H+ = Zn+2 + H2O + log_k 11.1884 + delta_h -88.76 kJ +Zincite + ZnO + 2H+ = Zn+2 + H2O + log_k 11.334 + delta_h -89.62 kJ +Cd(OH)2(am) + Cd(OH)2 + 2H+ = Cd+2 + 2H2O + log_k 13.73 + delta_h -86.9017 kJ +Cd(OH)2 + Cd(OH)2 + 2H+ = Cd+2 + 2H2O + log_k 13.644 + delta_h -94.62 kJ +Monteponite + CdO + 2H+ = Cd+2 + H2O + log_k 15.1034 + delta_h -103.4 kJ +Hg2(OH)2 + Hg2(OH)2 + 2H+ = Hg2+2 + 2H2O + log_k 5.2603 + delta_h -0 kJ +Montroydite + HgO + H2O = Hg(OH)2 + log_k -3.64 + delta_h -38.9 kJ +Hg(OH)2 + Hg(OH)2 = Hg(OH)2 + log_k -3.4963 + delta_h -0 kJ +Cuprite + Cu2O + 2H+ = 2Cu+ + H2O + log_k -1.406 + delta_h -124.02 kJ +Cu(OH)2 + Cu(OH)2 + 2H+ = Cu+2 + 2H2O + log_k 8.674 + delta_h -56.42 kJ +Tenorite + CuO + 2H+ = Cu+2 + H2O + log_k 7.644 + delta_h -64.867 kJ +Ag2O + Ag2O + 2H+ = 2Ag+ + H2O + log_k 12.574 + delta_h -45.62 kJ +Ni(OH)2 + Ni(OH)2 + 2H+ = Ni+2 + 2H2O + log_k 12.794 + delta_h -95.96 kJ +Bunsenite + NiO + 2H+ = Ni+2 + H2O + log_k 12.4456 + delta_h -100.13 kJ +CoO + CoO + 2H+ = Co+2 + H2O + log_k 13.5864 + delta_h -106.295 kJ +Co(OH)2 + Co(OH)2 + 2H+ = Co+2 + 2H2O + log_k 13.094 + delta_h -0 kJ +Co(OH)3 + Co(OH)3 + 3H+ = Co+3 + 3H2O + log_k -2.309 + delta_h -92.43 kJ +#Wustite-0.11 +# WUSTITE-0.11 + 2H+ = 0.947Fe+2 + H2O +# log_k 11.6879 +# delta_h -103.938 kJ +Fe(OH)2 + Fe(OH)2 + 2H+ = Fe+2 + 2H2O + log_k 13.564 + delta_h -0 kJ +Ferrihydrite + Fe(OH)3 + 3H+ = Fe+3 + 3H2O + log_k 3.191 + delta_h -73.374 kJ +Fe3(OH)8 + Fe3(OH)8 + 8H+ = 2Fe+3 + Fe+2 + 8H2O + log_k 20.222 + delta_h -0 kJ +Goethite + FeOOH + 3H+ = Fe+3 + 2H2O + log_k 0.491 + delta_h -60.5843 kJ +Pyrolusite + MnO2 + 4H+ + 2e- = Mn+2 + 2H2O + log_k 41.38 + delta_h -272 kJ +Birnessite + MnO2 + 4H+ + e- = Mn+3 + 2H2O + log_k 18.091 + delta_h -0 kJ +Nsutite + MnO2 + 4H+ + e- = Mn+3 + 2H2O + log_k 17.504 + delta_h -0 kJ +Pyrochroite + Mn(OH)2 + 2H+ = Mn+2 + 2H2O + log_k 15.194 + delta_h -97.0099 kJ +Manganite + MnOOH + 3H+ + e- = Mn+2 + 2H2O + log_k 25.34 + delta_h -0 kJ +Cr(OH)2 + Cr(OH)2 + 2H+ = Cr+2 + 2H2O + log_k 10.8189 + delta_h -35.6058 kJ +Cr(OH)3(am) + Cr(OH)3 + H+ = Cr(OH)2+ + H2O + log_k -0.75 + delta_h -0 kJ +Cr(OH)3 + Cr(OH)3 + H+ = Cr(OH)2+ + H2O + log_k 1.3355 + delta_h -29.7692 kJ +CrO3 + CrO3 + H2O = CrO4-2 + 2H+ + log_k -3.2105 + delta_h -5.2091 kJ +MoO3 + MoO3 + H2O = MoO4-2 + 2H+ + log_k -8 + delta_h -0 kJ +VO + VO + 2H+ = V+3 + H2O + e- + log_k 14.7563 + delta_h -113.041 kJ +V(OH)3 + V(OH)3 + 3H+ = V+3 + 3H2O + log_k 7.591 + delta_h -0 kJ +VO(OH)2 + VO(OH)2 + 2H+ = VO+2 + 2H2O + log_k 5.1506 + delta_h -0 kJ +Uraninite + UO2 + 4H+ = U+4 + 2H2O + log_k -4.6693 + delta_h -77.86 kJ +UO2(am) + UO2 + 4H+ = U+4 + 2H2O + log_k 0.934 + delta_h -109.746 kJ +UO3 + UO3 + 2H+ = UO2+2 + H2O + log_k 7.7 + delta_h -81.0299 kJ +Gummite + UO3 + 2H+ = UO2+2 + H2O + log_k 7.6718 + delta_h -81.0299 kJ +UO2(OH)2(beta) + UO2(OH)2 + 2H+ = UO2+2 + 2H2O + log_k 5.6116 + delta_h -56.7599 kJ +Schoepite + UO2(OH)2:H2O + 2H+ = UO2+2 + 3H2O + log_k 5.994 + delta_h -49.79 kJ +Be(OH)2(am) + Be(OH)2 + 2H+ = Be+2 + 2H2O + log_k 7.194 + delta_h -0 kJ +Be(OH)2(alpha) + Be(OH)2 + 2H+ = Be+2 + 2H2O + log_k 6.894 + delta_h -0 kJ +Be(OH)2(beta) + Be(OH)2 + 2H+ = Be+2 + 2H2O + log_k 6.494 + delta_h -0 kJ +Brucite + Mg(OH)2 + 2H+ = Mg+2 + 2H2O + log_k 16.844 + delta_h -113.996 kJ +Periclase + MgO + 2H+ = Mg+2 + H2O + log_k 21.5841 + delta_h -151.23 kJ +Mg(OH)2(active) + Mg(OH)2 + 2H+ = Mg+2 + 2H2O + log_k 18.794 + delta_h -0 kJ +Lime + CaO + 2H+ = Ca+2 + H2O + log_k 32.6993 + delta_h -193.91 kJ +Portlandite + Ca(OH)2 + 2H+ = Ca+2 + 2H2O + log_k 22.804 + delta_h -128.62 kJ +Ba(OH)2:8H2O + Ba(OH)2:8H2O + 2H+ = Ba+2 + 10H2O + log_k 24.394 + delta_h -54.32 kJ +Cu(SbO3)2 + Cu(SbO3)2 + 6H+ + 4e- = 2Sb(OH)3 + Cu+2 + log_k 45.2105 + delta_h -0 kJ +Arsenolite + As2O3 + 3H2O = 2H3AsO3 + log_k -1.38 + delta_h 59.9567 kJ +Claudetite + As2O3 + 3H2O = 2H3AsO3 + log_k -1.5325 + delta_h 55.6054 kJ +As2O5 + As2O5 + 3H2O = 2H3AsO4 + log_k 6.7061 + delta_h -22.64 kJ +Pb2O3 + Pb2O3 + 6H+ + 2e- = 2Pb+2 + 3H2O + log_k 61.04 + delta_h -0 kJ +Minium + Pb3O4 + 8H+ + 2e- = 3Pb+2 + 4H2O + log_k 73.5219 + delta_h -421.874 kJ +Al2O3 + Al2O3 + 6H+ = 2Al+3 + 3H2O + log_k 19.6524 + delta_h -258.59 kJ +Co3O4 + Co3O4 + 8H+ = Co+2 + 2Co+3 + 4H2O + log_k -10.4956 + delta_h -107.5 kJ +CoFe2O4 + CoFe2O4 + 8H+ = Co+2 + 2Fe+3 + 4H2O + log_k -3.5281 + delta_h -158.82 kJ +Magnetite + Fe3O4 + 8H+ = 2Fe+3 + Fe+2 + 4H2O + log_k 3.4028 + delta_h -208.526 kJ +Hercynite + FeAl2O4 + 8H+ = Fe+2 + 2Al+3 + 4H2O + log_k 22.893 + delta_h -313.92 kJ +Hematite + Fe2O3 + 6H+ = 2Fe+3 + 3H2O + log_k -1.418 + delta_h -128.987 kJ +Maghemite + Fe2O3 + 6H+ = 2Fe+3 + 3H2O + log_k 6.386 + delta_h -0 kJ +Lepidocrocite + FeOOH + 3H+ = Fe+3 + 2H2O + log_k 1.371 + delta_h -0 kJ +Hausmannite + Mn3O4 + 8H+ + 2e- = 3Mn+2 + 4H2O + log_k 61.03 + delta_h -421 kJ +Bixbyite + Mn2O3 + 6H+ = 2Mn+3 + 3H2O + log_k -0.6445 + delta_h -124.49 kJ +Cr2O3 + Cr2O3 + H2O + 2H+ = 2Cr(OH)2+ + log_k -2.3576 + delta_h -50.731 kJ +#V2O3 +# V2O3 + 3H+ = V+3 + 1.5H2O +# log_k 4.9 +# delta_h -82.5085 kJ +V3O5 + V3O5 + 4H+ = 3VO+2 + 2H2O + 2e- + log_k 1.8361 + delta_h -98.46 kJ +#V2O4 +# V2O4 + 2H+ = VO+2 + H2O +# log_k 4.27 +# delta_h -58.8689 kJ +V4O7 + V4O7 + 6H+ = 4VO+2 + 3H2O + 2e- + log_k 7.1865 + delta_h -163.89 kJ +V6O13 + V6O13 + 2H+ = 6VO2+ + H2O + 4e- + log_k -60.86 + delta_h 271.5 kJ +V2O5 + V2O5 + 2H+ = 2VO2+ + H2O + log_k -1.36 + delta_h 34 kJ +U4O9 + U4O9 + 18H+ + 2e- = 4U+4 + 9H2O + log_k -3.0198 + delta_h -426.87 kJ +U3O8 + U3O8 + 16H+ + 4e- = 3U+4 + 8H2O + log_k 21.0834 + delta_h -485.44 kJ +Spinel + MgAl2O4 + 8H+ = Mg+2 + 2Al+3 + 4H2O + log_k 36.8476 + delta_h -388.012 kJ +Magnesioferrite + Fe2MgO4 + 8H+ = Mg+2 + 2Fe+3 + 4H2O + log_k 16.8597 + delta_h -278.92 kJ +Natron + Na2CO3:10H2O = 2Na+ + CO3-2 + 10H2O + log_k -1.311 + delta_h 65.8771 kJ +Cuprousferrite + CuFeO2 + 4H+ = Cu+ + Fe+3 + 2H2O + log_k -8.9171 + delta_h -15.89 kJ +Cupricferrite + CuFe2O4 + 8H+ = Cu+2 + 2Fe+3 + 4H2O + log_k 5.9882 + delta_h -210.21 kJ +FeCr2O4 + FeCr2O4 + 4H+ = 2Cr(OH)2+ + Fe+2 + log_k 7.2003 + delta_h -140.4 kJ +MgCr2O4 + MgCr2O4 + 4H+ = 2Cr(OH)2+ + Mg+2 + log_k 16.2007 + delta_h -179.4 kJ +SbF3 + SbF3 + 3H2O = Sb(OH)3 + 3H+ + 3F- + log_k -10.2251 + delta_h -6.7279 kJ +PbF2 + PbF2 = Pb+2 + 2F- + log_k -7.44 + delta_h 20 kJ +ZnF2 + ZnF2 = Zn+2 + 2F- + log_k -0.5343 + delta_h -59.69 kJ +CdF2 + CdF2 = Cd+2 + 2F- + log_k -1.2124 + delta_h -46.22 kJ +Hg2F2 + Hg2F2 = Hg2+2 + 2F- + log_k -10.3623 + delta_h -18.486 kJ +CuF + CuF = Cu+ + F- + log_k -4.9056 + delta_h 16.648 kJ +CuF2 + CuF2 = Cu+2 + 2F- + log_k 1.115 + delta_h -66.901 kJ +CuF2:2H2O + CuF2:2H2O = Cu+2 + 2F- + 2H2O + log_k -4.55 + delta_h -15.2716 kJ +AgF:4H2O + AgF:4H2O = Ag+ + F- + 4H2O + log_k 1.0491 + delta_h 15.4202 kJ +CoF2 + CoF2 = Co+2 + 2F- + log_k -1.5969 + delta_h -57.368 kJ +CoF3 + CoF3 = Co+3 + 3F- + log_k -1.4581 + delta_h -123.692 kJ +CrF3 + CrF3 + 2H2O = Cr(OH)2+ + 3F- + 2H+ + log_k -11.3367 + delta_h -23.3901 kJ +VF4 + VF4 + H2O = VO+2 + 4F- + 2H+ + log_k 14.93 + delta_h -199.117 kJ +UF4 + UF4 = U+4 + 4F- + log_k -29.5371 + delta_h -79.0776 kJ +UF4:2.5H2O + UF4:2.5H2O = U+4 + 4F- + 2.5H2O + log_k -32.7179 + delta_h 24.325 kJ +MgF2 + MgF2 = Mg+2 + 2F- + log_k -8.13 + delta_h -8 kJ +Fluorite + CaF2 = Ca+2 + 2F- + log_k -10.5 + delta_h 8 kJ +SrF2 + SrF2 = Sr+2 + 2F- + log_k -8.58 + delta_h 4 kJ +BaF2 + BaF2 = Ba+2 + 2F- + log_k -5.82 + delta_h 4 kJ +Cryolite + Na3AlF6 = 3Na+ + Al+3 + 6F- + log_k -33.84 + delta_h 38 kJ +SbCl3 + SbCl3 + 3H2O = Sb(OH)3 + 3Cl- + 3H+ + log_k 0.5719 + delta_h -35.18 kJ +SnCl2 + SnCl2 + 2H2O = Sn(OH)2 + 2H+ + 2Cl- + log_k -9.2752 + delta_h -0 kJ +Cotunnite + PbCl2 = Pb+2 + 2Cl- + log_k -4.78 + delta_h 26.166 kJ +Matlockite + PbClF = Pb+2 + Cl- + F- + log_k -8.9733 + delta_h 33.19 kJ +Phosgenite + PbCl2:PbCO3 = 2Pb+2 + 2Cl- + CO3-2 + log_k -19.81 + delta_h -0 kJ +Laurionite + PbOHCl + H+ = Pb+2 + Cl- + H2O + log_k 0.623 + delta_h -0 kJ +Pb2(OH)3Cl + Pb2(OH)3Cl + 3H+ = 2Pb+2 + 3H2O + Cl- + log_k 8.793 + delta_h -0 kJ +TlCl + TlCl = Tl+ + Cl- + log_k -3.74 + delta_h 41 kJ +ZnCl2 + ZnCl2 = Zn+2 + 2Cl- + log_k 7.05 + delta_h -72.5 kJ +Zn2(OH)3Cl + Zn2(OH)3Cl + 3H+ = 2Zn+2 + 3H2O + Cl- + log_k 15.191 + delta_h -0 kJ +Zn5(OH)8Cl2 + Zn5(OH)8Cl2 + 8H+ = 5Zn+2 + 8H2O + 2Cl- + log_k 38.5 + delta_h -0 kJ +CdCl2 + CdCl2 = Cd+2 + 2Cl- + log_k -0.6588 + delta_h -18.58 kJ +CdCl2:1H2O + CdCl2:1H2O = Cd+2 + 2Cl- + H2O + log_k -1.6932 + delta_h -7.47 kJ +CdCl2:2.5H2O + CdCl2:2.5H2O = Cd+2 + 2Cl- + 2.5H2O + log_k -1.913 + delta_h 7.2849 kJ +CdOHCl + CdOHCl + H+ = Cd+2 + H2O + Cl- + log_k 3.5373 + delta_h -30.93 kJ +Calomel + Hg2Cl2 = Hg2+2 + 2Cl- + log_k -17.91 + delta_h 92 kJ +HgCl2 + HgCl2 + 2H2O = Hg(OH)2 + 2Cl- + 2H+ + log_k -21.2621 + delta_h 107.82 kJ +Nantokite + CuCl = Cu+ + Cl- + log_k -6.73 + delta_h 42.662 kJ +Melanothallite + CuCl2 = Cu+2 + 2Cl- + log_k 6.2572 + delta_h -63.407 kJ +Atacamite + Cu2(OH)3Cl + 3H+ = 2Cu+2 + 3H2O + Cl- + log_k 7.391 + delta_h -93.43 kJ +Cerargyrite + AgCl = Ag+ + Cl- + log_k -9.75 + delta_h 65.2 kJ +CoCl2 + CoCl2 = Co+2 + 2Cl- + log_k 8.2672 + delta_h -79.815 kJ +CoCl2:6H2O + CoCl2:6H2O = Co+2 + 2Cl- + 6H2O + log_k 2.5365 + delta_h 8.0598 kJ +(Co(NH3)6)Cl3 + (Co(NH3)6)Cl3 + 6H+ = Co+3 + 6NH4+ + 3Cl- + log_k 20.0317 + delta_h -33.1 kJ +(Co(NH3)5OH2)Cl3 + (Co(NH3)5OH2)Cl3 + 5H+ = Co+3 + 5NH4+ + 3Cl- + H2O + log_k 11.7351 + delta_h -25.37 kJ +(Co(NH3)5Cl)Cl2 + (Co(NH3)5Cl)Cl2 + 5H+ = Co+3 + 5NH4+ + 3Cl- + log_k 4.5102 + delta_h -10.74 kJ +Fe(OH)2.7Cl.3 + Fe(OH)2.7Cl.3 + 2.7H+ = Fe+3 + 2.7H2O + 0.3Cl- + log_k -3.04 + delta_h -0 kJ +MnCl2:4H2O + MnCl2:4H2O = Mn+2 + 2Cl- + 4H2O + log_k 2.7151 + delta_h -10.83 kJ +CrCl2 + CrCl2 = Cr+2 + 2Cl- + log_k 14.0917 + delta_h -110.76 kJ +CrCl3 + CrCl3 + 2H2O = Cr(OH)2+ + 3Cl- + 2H+ + log_k 15.1145 + delta_h -121.08 kJ +VCl2 + VCl2 = V+3 + 2Cl- + e- + log_k 18.8744 + delta_h -141.16 kJ +VCl3 + VCl3 = V+3 + 3Cl- + log_k 23.4326 + delta_h -179.54 kJ +VOCl + VOCl + 2H+ = V+3 + Cl- + H2O + log_k 11.1524 + delta_h -104.91 kJ +VOCl2 + VOCl2 = VO+2 + 2Cl- + log_k 12.7603 + delta_h -117.76 kJ +VO2Cl + VO2Cl = VO2+ + Cl- + log_k 2.8413 + delta_h -40.28 kJ +Halite + NaCl = Na+ + Cl- + log_k 1.6025 + delta_h 3.7 kJ +SbBr3 + SbBr3 + 3H2O = Sb(OH)3 + 3Br- + 3H+ + log_k 0.9689 + delta_h -20.94 kJ +SnBr2 + SnBr2 + 2H2O = Sn(OH)2 + 2H+ + 2Br- + log_k -9.5443 + delta_h -0 kJ +SnBr4 + SnBr4 + 6H2O = Sn(OH)6-2 + 6H+ + 4Br- + log_k -28.8468 + delta_h -0 kJ +PbBr2 + PbBr2 = Pb+2 + 2Br- + log_k -5.3 + delta_h 35.499 kJ +PbBrF + PbBrF = Pb+2 + Br- + F- + log_k -8.49 + delta_h -0 kJ +TlBr + TlBr = Tl+ + Br- + log_k -5.44 + delta_h 54 kJ +ZnBr2:2H2O + ZnBr2:2H2O = Zn+2 + 2Br- + 2H2O + log_k 5.2005 + delta_h -30.67 kJ +CdBr2:4H2O + CdBr2:4H2O = Cd+2 + 2Br- + 4H2O + log_k -2.425 + delta_h 30.5001 kJ +Hg2Br2 + Hg2Br2 = Hg2+2 + 2Br- + log_k -22.25 + delta_h 133 kJ +HgBr2 + HgBr2 + 2H2O = Hg(OH)2 + 2Br- + 2H+ + log_k -25.2734 + delta_h 138.492 kJ +CuBr + CuBr = Cu+ + Br- + log_k -8.3 + delta_h 54.86 kJ +Cu2(OH)3Br + Cu2(OH)3Br + 3H+ = 2Cu+2 + 3H2O + Br- + log_k 7.9085 + delta_h -93.43 kJ +Bromyrite + AgBr = Ag+ + Br- + log_k -12.3 + delta_h 84.5 kJ +(Co(NH3)6)Br3 + (Co(NH3)6)Br3 + 6H+ = Co+3 + 6NH4+ + 3Br- + log_k 18.3142 + delta_h -21.1899 kJ +(Co(NH3)5Cl)Br2 + (Co(NH3)5Cl)Br2 + 5H+ = Co+3 + 5NH4+ + Cl- + 2Br- + log_k 5.0295 + delta_h -6.4 kJ +CrBr3 + CrBr3 + 2H2O = Cr(OH)2+ + 3Br- + 2H+ + log_k 19.9086 + delta_h -141.323 kJ +AsI3 + AsI3 + 3H2O = H3AsO3 + 3I- + 3H+ + log_k 4.2307 + delta_h 3.15 kJ +SbI3 + SbI3 + 3H2O = Sb(OH)3 + 3H+ + 3I- + log_k -0.538 + delta_h 13.5896 kJ +PbI2 + PbI2 = Pb+2 + 2I- + log_k -8.1 + delta_h 62 kJ +TlI + TlI = Tl+ + I- + log_k -7.23 + delta_h 75 kJ +ZnI2 + ZnI2 = Zn+2 + 2I- + log_k 7.3055 + delta_h -58.92 kJ +CdI2 + CdI2 = Cd+2 + 2I- + log_k -3.5389 + delta_h 13.82 kJ +Hg2I2 + Hg2I2 = Hg2+2 + 2I- + log_k -28.34 + delta_h 163 kJ +Coccinite + HgI2 + 2H2O = Hg(OH)2 + 2H+ + 2I- + log_k -34.9525 + delta_h 210.72 kJ +HgI2:2NH3 + HgI2:2NH3 + 2H2O = Hg(OH)2 + 2I- + 2NH4+ + log_k -16.2293 + delta_h 132.18 kJ +HgI2:6NH3 + HgI2:6NH3 + 2H2O + 4H+ = Hg(OH)2 + 2I- + 6NH4+ + log_k 33.7335 + delta_h -90.3599 kJ +CuI + CuI = Cu+ + I- + log_k -12 + delta_h 82.69 kJ +Iodyrite + AgI = Ag+ + I- + log_k -16.08 + delta_h 110 kJ +(Co(NH3)6)I3 + (Co(NH3)6)I3 + 6H+ = Co+3 + 6NH4+ + 3I- + log_k 16.5831 + delta_h -9.6999 kJ +(Co(NH3)5Cl)I2 + (Co(NH3)5Cl)I2 + 5H+ = Co+3 + 5NH4+ + Cl- + 2I- + log_k 5.5981 + delta_h 0.66 kJ +CrI3 + CrI3 + 2H2O = Cr(OH)2+ + 3I- + 2H+ + log_k 20.4767 + delta_h -134.419 kJ +Cerrusite + PbCO3 = Pb+2 + CO3-2 + log_k -13.13 + delta_h 24.79 kJ +Pb2OCO3 + Pb2OCO3 + 2H+ = 2Pb+2 + H2O + CO3-2 + log_k -0.5578 + delta_h -40.8199 kJ +Pb3O2CO3 + Pb3O2CO3 + 4H+ = 3Pb+2 + CO3-2 + 2H2O + log_k 11.02 + delta_h -110.583 kJ +Hydrocerrusite + Pb3(OH)2(CO3)2 + 2H+ = 3Pb+2 + 2H2O + 2CO3-2 + log_k -18.7705 + delta_h -0 kJ +Pb10(OH)6O(CO3)6 + Pb10(OH)6O(CO3)6 + 8H+ = 10Pb+2 + 6CO3-2 + 7H2O + log_k -8.76 + delta_h -0 kJ +Tl2CO3 + Tl2CO3 = 2Tl+ + CO3-2 + log_k -3.8367 + delta_h 35.49 kJ +Smithsonite + ZnCO3 = Zn+2 + CO3-2 + log_k -10 + delta_h -15.84 kJ +ZnCO3:1H2O + ZnCO3:1H2O = Zn+2 + CO3-2 + H2O + log_k -10.26 + delta_h -0 kJ +Otavite + CdCO3 = Cd+2 + CO3-2 + log_k -12 + delta_h -0.55 kJ +Hg2CO3 + Hg2CO3 = Hg2+2 + CO3-2 + log_k -16.05 + delta_h 45.14 kJ +Hg3O2CO3 + Hg3O2CO3 + 4H2O = 3Hg(OH)2 + 2H+ + CO3-2 + log_k -29.682 + delta_h -0 kJ +CuCO3 + CuCO3 = Cu+2 + CO3-2 + log_k -11.5 + delta_h -0 kJ +Malachite + Cu2(OH)2CO3 + 2H+ = 2Cu+2 + 2H2O + CO3-2 + log_k -5.306 + delta_h 76.38 kJ +Azurite + Cu3(OH)2(CO3)2 + 2H+ = 3Cu+2 + 2H2O + 2CO3-2 + log_k -16.906 + delta_h -95.22 kJ +Ag2CO3 + Ag2CO3 = 2Ag+ + CO3-2 + log_k -11.09 + delta_h 42.15 kJ +NiCO3 + NiCO3 = Ni+2 + CO3-2 + log_k -6.87 + delta_h -41.589 kJ +CoCO3 + CoCO3 = Co+2 + CO3-2 + log_k -9.98 + delta_h -12.7612 kJ +Siderite + FeCO3 = Fe+2 + CO3-2 + log_k -10.24 + delta_h -16 kJ +Rhodochrosite + MnCO3 = Mn+2 + CO3-2 + log_k -10.58 + delta_h -1.88 kJ +Rutherfordine + UO2CO3 = UO2+2 + CO3-2 + log_k -14.5 + delta_h -3.03 kJ +Artinite + MgCO3:Mg(OH)2:3H2O + 2H+ = 2Mg+2 + CO3-2 + 5H2O + log_k 9.6 + delta_h -120.257 kJ +Hydromagnesite + Mg5(CO3)4(OH)2:4H2O + 2H+ = 5Mg+2 + 4CO3-2 + 6H2O + log_k -8.766 + delta_h -218.447 kJ +Magnesite + MgCO3 = Mg+2 + CO3-2 + log_k -7.46 + delta_h 20 kJ +Nesquehonite + MgCO3:3H2O = Mg+2 + CO3-2 + 3H2O + log_k -4.67 + delta_h -24.2212 kJ +Aragonite + CaCO3 = Ca+2 + CO3-2 + log_k -8.3 + delta_h -12 kJ +Calcite + CaCO3 = Ca+2 + CO3-2 + log_k -8.48 + delta_h -8 kJ +Dolomite(ordered) + CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2 + log_k -17.09 + delta_h -39.5 kJ +Dolomite(disordered) + CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2 + log_k -16.54 + delta_h -46.4 kJ +Huntite + CaMg3(CO3)4 = 3Mg+2 + Ca+2 + 4CO3-2 + log_k -29.968 + delta_h -107.78 kJ +Strontianite + SrCO3 = Sr+2 + CO3-2 + log_k -9.27 + delta_h -0 kJ +Witherite + BaCO3 = Ba+2 + CO3-2 + log_k -8.57 + delta_h 4 kJ +Thermonatrite + Na2CO3:H2O = 2Na+ + CO3-2 + H2O + log_k 0.637 + delta_h -10.4799 kJ +TlNO3 + TlNO3 = Tl+ + NO3- + log_k -1.6127 + delta_h 42.44 kJ +Zn(NO3)2:6H2O + Zn(NO3)2:6H2O = Zn+2 + 2NO3- + 6H2O + log_k 3.3153 + delta_h 24.5698 kJ +Cu2(OH)3NO3 + Cu2(OH)3NO3 + 3H+ = 2Cu+2 + 3H2O + NO3- + log_k 9.251 + delta_h -72.5924 kJ +(Co(NH3)6)(NO3)3 + (Co(NH3)6)(NO3)3 + 6H+ = Co+3 + 6NH4+ + 3NO3- + log_k 17.9343 + delta_h 1.59 kJ +(Co(NH3)5Cl)(NO3)2 + (Co(NH3)5Cl)(NO3)2 + 5H+ = Co+3 + 5NH4+ + Cl- + 2NO3- + log_k 6.2887 + delta_h 6.4199 kJ +UO2(NO3)2 + UO2(NO3)2 = UO2+2 + 2NO3- + log_k 12.1476 + delta_h -83.3999 kJ +UO2(NO3)2:2H2O + UO2(NO3)2:2H2O = UO2+2 + 2NO3- + 2H2O + log_k 4.851 + delta_h -25.355 kJ +UO2(NO3)2:3H2O + UO2(NO3)2:3H2O = UO2+2 + 2NO3- + 3H2O + log_k 3.39 + delta_h -9.1599 kJ +UO2(NO3)2:6H2O + UO2(NO3)2:6H2O = UO2+2 + 2NO3- + 6H2O + log_k 2.0464 + delta_h 20.8201 kJ +Pb(BO2)2 + Pb(BO2)2 + 2H2O + 2H+ = Pb+2 + 2H3BO3 + log_k 6.5192 + delta_h -15.6119 kJ +Zn(BO2)2 + Zn(BO2)2 + 2H2O + 2H+ = Zn+2 + 2H3BO3 + log_k 8.29 + delta_h -0 kJ +Cd(BO2)2 + Cd(BO2)2 + 2H2O + 2H+ = Cd+2 + 2H3BO3 + log_k 9.84 + delta_h -0 kJ +Co(BO2)2 + Co(BO2)2 + 2H2O + 2H+ = Co+2 + 2H3BO3 + log_k 27.0703 + delta_h -0 kJ +SnSO4 + SnSO4 + 2H2O = Sn(OH)2 + 2H+ + SO4-2 + log_k -56.9747 + delta_h -0 kJ +Sn(SO4)2 + Sn(SO4)2 + 6H2O = Sn(OH)6-2 + 6H+ + 2SO4-2 + log_k -15.2123 + delta_h -0 kJ +Larnakite + PbO:PbSO4 + 2H+ = 2Pb+2 + SO4-2 + H2O + log_k -0.4344 + delta_h -21.83 kJ +Pb3O2SO4 + Pb3O2SO4 + 4H+ = 3Pb+2 + SO4-2 + 2H2O + log_k 10.6864 + delta_h -79.14 kJ +Pb4O3SO4 + Pb4O3SO4 + 6H+ = 4Pb+2 + SO4-2 + 3H2O + log_k 21.8772 + delta_h -136.45 kJ +Anglesite + PbSO4 = Pb+2 + SO4-2 + log_k -7.79 + delta_h 12 kJ +Pb4(OH)6SO4 + Pb4(OH)6SO4 + 6H+ = 4Pb+2 + SO4-2 + 6H2O + log_k 21.1 + delta_h -0 kJ +AlOHSO4 + AlOHSO4 + H+ = Al+3 + SO4-2 + H2O + log_k -3.23 + delta_h -0 kJ +Al4(OH)10SO4 + Al4(OH)10SO4 + 10H+ = 4Al+3 + SO4-2 + 10H2O + log_k 22.7 + delta_h -0 kJ +Tl2SO4 + Tl2SO4 = 2Tl+ + SO4-2 + log_k -3.7868 + delta_h 33.1799 kJ +Zn2(OH)2SO4 + Zn2(OH)2SO4 + 2H+ = 2Zn+2 + 2H2O + SO4-2 + log_k 7.5 + delta_h -0 kJ +Zn4(OH)6SO4 + Zn4(OH)6SO4 + 6H+ = 4Zn+2 + 6H2O + SO4-2 + log_k 28.4 + delta_h -0 kJ +Zn3O(SO4)2 + Zn3O(SO4)2 + 2H+ = 3Zn+2 + 2SO4-2 + H2O + log_k 18.9135 + delta_h -258.08 kJ +Zincosite + ZnSO4 = Zn+2 + SO4-2 + log_k 3.9297 + delta_h -82.586 kJ +ZnSO4:1H2O + ZnSO4:1H2O = Zn+2 + SO4-2 + H2O + log_k -0.638 + delta_h -44.0699 kJ +Bianchite + ZnSO4:6H2O = Zn+2 + SO4-2 + 6H2O + log_k -1.765 + delta_h -0.6694 kJ +Goslarite + ZnSO4:7H2O = Zn+2 + SO4-2 + 7H2O + log_k -2.0112 + delta_h 14.21 kJ +Cd3(OH)4SO4 + Cd3(OH)4SO4 + 4H+ = 3Cd+2 + 4H2O + SO4-2 + log_k 22.56 + delta_h -0 kJ +Cd3(OH)2(SO4)2 + Cd3(OH)2(SO4)2 + 2H+ = 3Cd+2 + 2H2O + 2SO4-2 + log_k 6.71 + delta_h -0 kJ +Cd4(OH)6SO4 + Cd4(OH)6SO4 + 6H+ = 4Cd+2 + 6H2O + SO4-2 + log_k 28.4 + delta_h -0 kJ +CdSO4 + CdSO4 = Cd+2 + SO4-2 + log_k -0.1722 + delta_h -51.98 kJ +CdSO4:1H2O + CdSO4:1H2O = Cd+2 + SO4-2 + H2O + log_k -1.7261 + delta_h -31.5399 kJ +CdSO4:2.67H2O + CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67H2O + log_k -1.873 + delta_h -17.9912 kJ +Hg2SO4 + Hg2SO4 = Hg2+2 + SO4-2 + log_k -6.13 + delta_h 5.4 kJ +HgSO4 + HgSO4 + 2H2O = Hg(OH)2 + SO4-2 + 2H+ + log_k -9.4189 + delta_h 14.6858 kJ +Cu2SO4 + Cu2SO4 = 2Cu+ + SO4-2 + log_k -1.95 + delta_h -19.079 kJ +Antlerite + Cu3(OH)4SO4 + 4H+ = 3Cu+2 + 4H2O + SO4-2 + log_k 8.788 + delta_h -0 kJ +Brochantite + Cu4(OH)6SO4 + 6H+ = 4Cu+2 + 6H2O + SO4-2 + log_k 15.222 + delta_h -202.86 kJ +Langite + Cu4(OH)6SO4:H2O + 6H+ = 4Cu+2 + 7H2O + SO4-2 + log_k 17.4886 + delta_h -165.55 kJ +CuOCuSO4 + CuOCuSO4 + 2H+ = 2Cu+2 + H2O + SO4-2 + log_k 10.3032 + delta_h -137.777 kJ +CuSO4 + CuSO4 = Cu+2 + SO4-2 + log_k 2.9395 + delta_h -73.04 kJ +Chalcanthite + CuSO4:5H2O = Cu+2 + SO4-2 + 5H2O + log_k -2.64 + delta_h 6.025 kJ +Ag2SO4 + Ag2SO4 = 2Ag+ + SO4-2 + log_k -4.82 + delta_h 17 kJ +Ni4(OH)6SO4 + Ni4(OH)6SO4 + 6H+ = 4Ni+2 + SO4-2 + 6H2O + log_k 32 + delta_h -0 kJ +Retgersite + NiSO4:6H2O = Ni+2 + SO4-2 + 6H2O + log_k -2.04 + delta_h 4.6024 kJ +Morenosite + NiSO4:7H2O = Ni+2 + SO4-2 + 7H2O + log_k -2.1449 + delta_h 12.1802 kJ +CoSO4 + CoSO4 = Co+2 + SO4-2 + log_k 2.8024 + delta_h -79.277 kJ +CoSO4:6H2O + CoSO4:6H2O = Co+2 + SO4-2 + 6H2O + log_k -2.4726 + delta_h 1.0801 kJ +Melanterite + FeSO4:7H2O = Fe+2 + SO4-2 + 7H2O + log_k -2.209 + delta_h 20.5 kJ +Fe2(SO4)3 + Fe2(SO4)3 = 2Fe+3 + 3SO4-2 + log_k -3.7343 + delta_h -242.028 kJ +H-Jarosite + (H3O)Fe3(SO4)2(OH)6 + 5H+ = 3Fe+3 + 2SO4-2 + 7H2O + log_k -12.1 + delta_h -230.748 kJ +Na-Jarosite + NaFe3(SO4)2(OH)6 + 6H+ = Na+ + 3Fe+3 + 2SO4-2 + 6H2O + log_k -11.2 + delta_h -151.377 kJ +K-Jarosite + KFe3(SO4)2(OH)6 + 6H+ = K+ + 3Fe+3 + 2SO4-2 + 6H2O + log_k -14.8 + delta_h -130.875 kJ +MnSO4 + MnSO4 = Mn+2 + SO4-2 + log_k 2.5831 + delta_h -64.8401 kJ +Mn2(SO4)3 + Mn2(SO4)3 = 2Mn+3 + 3SO4-2 + log_k -5.711 + delta_h -163.427 kJ +VOSO4 + VOSO4 = VO+2 + SO4-2 + log_k 3.6097 + delta_h -86.7401 kJ +Epsomite + MgSO4:7H2O = Mg+2 + SO4-2 + 7H2O + log_k -2.1265 + delta_h 11.5601 kJ +Anhydrite + CaSO4 = Ca+2 + SO4-2 + log_k -4.36 + delta_h -7.2 kJ +Gypsum + CaSO4:2H2O = Ca+2 + SO4-2 + 2H2O + log_k -4.61 + delta_h 1 kJ +Celestite + SrSO4 = Sr+2 + SO4-2 + log_k -6.62 + delta_h 2 kJ +Barite + BaSO4 = Ba+2 + SO4-2 + log_k -9.98 + delta_h 23 kJ +Mirabilite + Na2SO4:10H2O = 2Na+ + SO4-2 + 10H2O + log_k -1.114 + delta_h 79.4416 kJ +Thenardite + Na2SO4 = 2Na+ + SO4-2 + log_k 0.3217 + delta_h -9.121 kJ +K-Alum + KAl(SO4)2:12H2O = K+ + Al+3 + 2SO4-2 + 12H2O + log_k -5.17 + delta_h 30.2085 kJ +Alunite + KAl3(SO4)2(OH)6 + 6H+ = K+ + 3Al+3 + 2SO4-2 + 6H2O + log_k -1.4 + delta_h -210 kJ +(NH4)2CrO4 + (NH4)2CrO4 = CrO4-2 + 2NH4+ + log_k 0.4046 + delta_h 9.163 kJ +PbCrO4 + PbCrO4 = Pb+2 + CrO4-2 + log_k -12.6 + delta_h 44.18 kJ +Tl2CrO4 + Tl2CrO4 = 2Tl+ + CrO4-2 + log_k -12.01 + delta_h 74.27 kJ +Hg2CrO4 + Hg2CrO4 = Hg2+2 + CrO4-2 + log_k -8.7 + delta_h -0 kJ +CuCrO4 + CuCrO4 = Cu+2 + CrO4-2 + log_k -5.44 + delta_h -0 kJ +Ag2CrO4 + Ag2CrO4 = 2Ag+ + CrO4-2 + log_k -11.59 + delta_h 62 kJ +MgCrO4 + MgCrO4 = CrO4-2 + Mg+2 + log_k 5.3801 + delta_h -88.9518 kJ +CaCrO4 + CaCrO4 = Ca+2 + CrO4-2 + log_k -2.2657 + delta_h -26.945 kJ +SrCrO4 + SrCrO4 = Sr+2 + CrO4-2 + log_k -4.65 + delta_h -10.1253 kJ +BaCrO4 + BaCrO4 = Ba+2 + CrO4-2 + log_k -9.67 + delta_h 33 kJ +Li2CrO4 + Li2CrO4 = CrO4-2 + 2Li+ + log_k 4.8568 + delta_h -45.2792 kJ +Na2CrO4 + Na2CrO4 = CrO4-2 + 2Na+ + log_k 2.9302 + delta_h -19.6301 kJ +Na2Cr2O7 + Na2Cr2O7 + H2O = 2CrO4-2 + 2Na+ + 2H+ + log_k -9.8953 + delta_h 22.1961 kJ +K2CrO4 + K2CrO4 = CrO4-2 + 2K+ + log_k -0.5134 + delta_h 18.2699 kJ +K2Cr2O7 + K2Cr2O7 + H2O = 2CrO4-2 + 2K+ + 2H+ + log_k -17.2424 + delta_h 80.7499 kJ +Hg2SeO3 + Hg2SeO3 + H+ = Hg2+2 + HSeO3- + log_k -4.657 + delta_h -0 kJ +HgSeO3 + HgSeO3 + 2H2O = Hg(OH)2 + H+ + HSeO3- + log_k -12.43 + delta_h -0 kJ +Ag2SeO3 + Ag2SeO3 + H+ = 2Ag+ + HSeO3- + log_k -7.15 + delta_h 39.68 kJ +CuSeO3:2H2O + CuSeO3:2H2O + H+ = Cu+2 + HSeO3- + 2H2O + log_k 0.5116 + delta_h -36.861 kJ +NiSeO3:2H2O + NiSeO3:2H2O + H+ = HSeO3- + Ni+2 + 2H2O + log_k 2.8147 + delta_h -31.0034 kJ +CoSeO3 + CoSeO3 + H+ = Co+2 + HSeO3- + log_k 1.32 + delta_h -0 kJ +Fe2(SeO3)3:2H2O + Fe2(SeO3)3:2H2O + 3H+ = 3HSeO3- + 2Fe+3 + 2H2O + log_k -20.6262 + delta_h -0 kJ +Fe2(OH)4SeO3 + Fe2(OH)4SeO3 + 5H+ = HSeO3- + 2Fe+3 + 4H2O + log_k 1.5539 + delta_h -0 kJ +MnSeO3 + MnSeO3 + H+ = Mn+2 + HSeO3- + log_k 1.13 + delta_h -0 kJ +MnSeO3:2H2O + MnSeO3:2H2O + H+ = HSeO3- + Mn+2 + 2H2O + log_k 0.9822 + delta_h 8.4935 kJ +MgSeO3:6H2O + MgSeO3:6H2O + H+ = Mg+2 + HSeO3- + 6H2O + log_k 3.0554 + delta_h 5.23 kJ +CaSeO3:2H2O + CaSeO3:2H2O + H+ = HSeO3- + Ca+2 + 2H2O + log_k 2.8139 + delta_h -19.4556 kJ +SrSeO3 + SrSeO3 + H+ = Sr+2 + HSeO3- + log_k 2.3 + delta_h -0 kJ +BaSeO3 + BaSeO3 + H+ = Ba+2 + HSeO3- + log_k 1.83 + delta_h 11.98 kJ +Na2SeO3:5H2O + Na2SeO3:5H2O + H+ = 2Na+ + HSeO3- + 5H2O + log_k 10.3 + delta_h -0 kJ +PbSeO4 + PbSeO4 = Pb+2 + SeO4-2 + log_k -6.84 + delta_h 15 kJ +Tl2SeO4 + Tl2SeO4 = 2Tl+ + SeO4-2 + log_k -4.1 + delta_h 43 kJ +ZnSeO4:6H2O + ZnSeO4:6H2O = Zn+2 + SeO4-2 + 6H2O + log_k -1.52 + delta_h -0 kJ +CdSeO4:2H2O + CdSeO4:2H2O = Cd+2 + SeO4-2 + 2H2O + log_k -1.85 + delta_h -0 kJ +Ag2SeO4 + Ag2SeO4 = 2Ag+ + SeO4-2 + log_k -8.91 + delta_h -43.5 kJ +CuSeO4:5H2O + CuSeO4:5H2O = Cu+2 + SeO4-2 + 5H2O + log_k -2.44 + delta_h -0 kJ +NiSeO4:6H2O + NiSeO4:6H2O = Ni+2 + SeO4-2 + 6H2O + log_k -1.52 + delta_h -0 kJ +CoSeO4:6H2O + CoSeO4:6H2O = Co+2 + SeO4-2 + 6H2O + log_k -1.53 + delta_h -0 kJ +MnSeO4:5H2O + MnSeO4:5H2O = Mn+2 + SeO4-2 + 5H2O + log_k -2.05 + delta_h -0 kJ +UO2SeO4:4H2O + UO2SeO4:4H2O = UO2+2 + SeO4-2 + 4H2O + log_k -2.25 + delta_h -0 kJ +MgSeO4:6H2O + MgSeO4:6H2O = Mg+2 + SeO4-2 + 6H2O + log_k -1.2 + delta_h -0 kJ +CaSeO4:2H2O + CaSeO4:2H2O = Ca+2 + SeO4-2 + 2H2O + log_k -3.02 + delta_h -8.3 kJ +SrSeO4 + SrSeO4 = Sr+2 + SeO4-2 + log_k -4.4 + delta_h 0.4 kJ +BaSeO4 + BaSeO4 = Ba+2 + SeO4-2 + log_k -7.46 + delta_h 22 kJ +BeSeO4:4H2O + BeSeO4:4H2O = Be+2 + SeO4-2 + 4H2O + log_k -2.94 + delta_h -0 kJ +Na2SeO4 + Na2SeO4 = 2Na+ + SeO4-2 + log_k 1.28 + delta_h -0 kJ +K2SeO4 + K2SeO4 = 2K+ + SeO4-2 + log_k -0.73 + delta_h -0 kJ +(NH4)2SeO4 + (NH4)2SeO4 = 2NH4+ + SeO4-2 + log_k 0.45 + delta_h -0 kJ +H2MoO4 + H2MoO4 = MoO4-2 + 2H+ + log_k -12.8765 + delta_h 49 kJ +PbMoO4 + PbMoO4 = Pb+2 + MoO4-2 + log_k -15.62 + delta_h 53.93 kJ +Al2(MoO4)3 + Al2(MoO4)3 = 3MoO4-2 + 2Al+3 + log_k 2.3675 + delta_h -260.8 kJ +Tl2MoO4 + Tl2MoO4 = MoO4-2 + 2Tl+ + log_k -7.9887 + delta_h -0 kJ +ZnMoO4 + ZnMoO4 = MoO4-2 + Zn+2 + log_k -10.1254 + delta_h -10.6901 kJ +CdMoO4 + CdMoO4 = MoO4-2 + Cd+2 + log_k -14.1497 + delta_h 19.48 kJ +CuMoO4 + CuMoO4 = MoO4-2 + Cu+2 + log_k -13.0762 + delta_h 12.2 kJ +Ag2MoO4 + Ag2MoO4 = 2Ag+ + MoO4-2 + log_k -11.55 + delta_h 52.7 kJ +NiMoO4 + NiMoO4 = MoO4-2 + Ni+2 + log_k -11.1421 + delta_h 1.3 kJ +CoMoO4 + CoMoO4 = MoO4-2 + Co+2 + log_k -7.7609 + delta_h -23.3999 kJ +FeMoO4 + FeMoO4 = MoO4-2 + Fe+2 + log_k -10.091 + delta_h -11.1 kJ +BeMoO4 + BeMoO4 = MoO4-2 + Be+2 + log_k -1.7817 + delta_h -56.4 kJ +MgMoO4 + MgMoO4 = Mg+2 + MoO4-2 + log_k -1.85 + delta_h -0 kJ +CaMoO4 + CaMoO4 = Ca+2 + MoO4-2 + log_k -7.95 + delta_h -2 kJ +BaMoO4 + BaMoO4 = MoO4-2 + Ba+2 + log_k -6.9603 + delta_h 10.96 kJ +Li2MoO4 + Li2MoO4 = MoO4-2 + 2Li+ + log_k 2.4416 + delta_h -33.9399 kJ +Na2MoO4 + Na2MoO4 = MoO4-2 + 2Na+ + log_k 1.4901 + delta_h -9.98 kJ +Na2MoO4:2H2O + Na2MoO4:2H2O = MoO4-2 + 2Na+ + 2H2O + log_k 1.224 + delta_h -0 kJ +Na2Mo2O7 + Na2Mo2O7 + H2O = 2MoO4-2 + 2Na+ + 2H+ + log_k -16.5966 + delta_h 56.2502 kJ +K2MoO4 + K2MoO4 = MoO4-2 + 2K+ + log_k 3.2619 + delta_h -3.38 kJ +PbHPO4 + PbHPO4 = Pb+2 + H+ + PO4-3 + log_k -23.805 + delta_h -0 kJ +Pb3(PO4)2 + Pb3(PO4)2 = 3Pb+2 + 2PO4-3 + log_k -43.53 + delta_h -0 kJ +Pyromorphite + Pb5(PO4)3Cl = 5Pb+2 + 3PO4-3 + Cl- + log_k -84.43 + delta_h -0 kJ +Hydroxylpyromorphite + Pb5(PO4)3OH + H+ = 5Pb+2 + 3PO4-3 + H2O + log_k -62.79 + delta_h -0 kJ +Plumbgummite + PbAl3(PO4)2(OH)5:H2O + 5H+ = Pb+2 + 3Al+3 + 2PO4-3 + 6H2O + log_k -32.79 + delta_h -0 kJ +Hinsdalite + PbAl3PO4SO4(OH)6 + 6H+ = Pb+2 + 3Al+3 + PO4-3 + SO4-2 + 6H2O + log_k -2.5 + delta_h -0 kJ +Tsumebite + Pb2CuPO4(OH)3:3H2O + 3H+ = 2Pb+2 + Cu+2 + PO4-3 + 6H2O + log_k -9.79 + delta_h -0 kJ +Zn3(PO4)2:4H2O + Zn3(PO4)2:4H2O = 3Zn+2 + 2PO4-3 + 4H2O + log_k -35.42 + delta_h -0 kJ +Cd3(PO4)2 + Cd3(PO4)2 = 3Cd+2 + 2PO4-3 + log_k -32.6 + delta_h -0 kJ +Hg2HPO4 + Hg2HPO4 = Hg2+2 + H+ + PO4-3 + log_k -24.775 + delta_h -0 kJ +Cu3(PO4)2 + Cu3(PO4)2 = 3Cu+2 + 2PO4-3 + log_k -36.85 + delta_h -0 kJ +Cu3(PO4)2:3H2O + Cu3(PO4)2:3H2O = 3Cu+2 + 2PO4-3 + 3H2O + log_k -35.12 + delta_h -0 kJ +Ag3PO4 + Ag3PO4 = 3Ag+ + PO4-3 + log_k -17.59 + delta_h -0 kJ +Ni3(PO4)2 + Ni3(PO4)2 = 3Ni+2 + 2PO4-3 + log_k -31.3 + delta_h -0 kJ +CoHPO4 + CoHPO4 = Co+2 + PO4-3 + H+ + log_k -19.0607 + delta_h -0 kJ +Co3(PO4)2 + Co3(PO4)2 = 3Co+2 + 2PO4-3 + log_k -34.6877 + delta_h -0 kJ +Vivianite + Fe3(PO4)2:8H2O = 3Fe+2 + 2PO4-3 + 8H2O + log_k -36 + delta_h -0 kJ +Strengite + FePO4:2H2O = Fe+3 + PO4-3 + 2H2O + log_k -26.4 + delta_h -9.3601 kJ +Mn3(PO4)2 + Mn3(PO4)2 = 3Mn+2 + 2PO4-3 + log_k -23.827 + delta_h 8.8701 kJ +MnHPO4 + MnHPO4 = Mn+2 + PO4-3 + H+ + log_k -25.4 + delta_h -0 kJ +(VO)3(PO4)2 + (VO)3(PO4)2 = 3VO+2 + 2PO4-3 + log_k -25.1 + delta_h -0 kJ +Mg3(PO4)2 + Mg3(PO4)2 = 3Mg+2 + 2PO4-3 + log_k -23.28 + delta_h -0 kJ +MgHPO4:3H2O + MgHPO4:3H2O = Mg+2 + H+ + PO4-3 + 3H2O + log_k -18.175 + delta_h -0 kJ +FCO3Apatite + Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316Ca+2 + 0.36Na+ + 0.144Mg+2 + 4.8PO4-3 + 1.2CO3-2 + 2.48F- + log_k -114.4 + delta_h 164.808 kJ +Hydroxylapatite + Ca5(PO4)3OH + H+ = 5Ca+2 + 3PO4-3 + H2O + log_k -44.333 + delta_h -0 kJ +CaHPO4:2H2O + CaHPO4:2H2O = Ca+2 + H+ + PO4-3 + 2H2O + log_k -18.995 + delta_h 23 kJ +CaHPO4 + CaHPO4 = Ca+2 + H+ + PO4-3 + log_k -19.275 + delta_h 31 kJ +Ca3(PO4)2(beta) + Ca3(PO4)2 = 3Ca+2 + 2PO4-3 + log_k -28.92 + delta_h 54 kJ +Ca4H(PO4)3:3H2O + Ca4H(PO4)3:3H2O = 4Ca+2 + H+ + 3PO4-3 + 3H2O + log_k -47.08 + delta_h -0 kJ +SrHPO4 + SrHPO4 = Sr+2 + H+ + PO4-3 + log_k -19.295 + delta_h -0 kJ +BaHPO4 + BaHPO4 = Ba+2 + H+ + PO4-3 + log_k -19.775 + delta_h -0 kJ +U(HPO4)2:4H2O + U(HPO4)2:4H2O = U+4 + 2PO4-3 + 2H+ + 4H2O + log_k -51.584 + delta_h 16.0666 kJ +(UO2)3(PO4)2 + (UO2)3(PO4)2 = 3UO2+2 + 2PO4-3 + log_k -49.4 + delta_h 397.062 kJ +UO2HPO4 + UO2HPO4 = UO2+2 + H+ + PO4-3 + log_k -24.225 + delta_h -0 kJ +Uramphite + (NH4)2(UO2)2(PO4)2 = 2UO2+2 + 2NH4+ + 2PO4-3 + log_k -51.749 + delta_h 40.5848 kJ +Przhevalskite + Pb(UO2)2(PO4)2 = 2UO2+2 + Pb+2 + 2PO4-3 + log_k -44.365 + delta_h -46.024 kJ +Torbernite + Cu(UO2)2(PO4)2 = 2UO2+2 + Cu+2 + 2PO4-3 + log_k -45.279 + delta_h -66.5256 kJ +Bassetite + Fe(UO2)2(PO4)2 = 2UO2+2 + Fe+2 + 2PO4-3 + log_k -44.485 + delta_h -83.2616 kJ +Saleeite + Mg(UO2)2(PO4)2 = 2UO2+2 + Mg+2 + 2PO4-3 + log_k -43.646 + delta_h -84.4331 kJ +Ningyoite + CaU(PO4)2:2H2O = U+4 + Ca+2 + 2PO4-3 + 2H2O + log_k -53.906 + delta_h -9.4977 kJ +H-Autunite + H2(UO2)2(PO4)2 = 2UO2+2 + 2H+ + 2PO4-3 + log_k -47.931 + delta_h -15.0624 kJ +Autunite + Ca(UO2)2(PO4)2 = 2UO2+2 + Ca+2 + 2PO4-3 + log_k -43.927 + delta_h -59.9986 kJ +Sr-Autunite + Sr(UO2)2(PO4)2 = 2UO2+2 + Sr+2 + 2PO4-3 + log_k -44.457 + delta_h -54.6012 kJ +Na-Autunite + Na2(UO2)2(PO4)2 = 2UO2+2 + 2Na+ + 2PO4-3 + log_k -47.409 + delta_h -1.9246 kJ +K-Autunite + K2(UO2)2(PO4)2 = 2UO2+2 + 2K+ + 2PO4-3 + log_k -48.244 + delta_h 24.5182 kJ +Uranocircite + Ba(UO2)2(PO4)2 = 2UO2+2 + Ba+2 + 2PO4-3 + log_k -44.631 + delta_h -42.2584 kJ +Pb3(AsO4)2 + Pb3(AsO4)2 + 6H+ = 3Pb+2 + 2H3AsO4 + log_k 5.8 + delta_h -0 kJ +AlAsO4:2H2O + AlAsO4:2H2O + 3H+ = Al+3 + H3AsO4 + 2H2O + log_k 4.8 + delta_h -0 kJ +Zn3(AsO4)2:2.5H2O + Zn3(AsO4)2:2.5H2O + 6H+ = 3Zn+2 + 2H3AsO4 + 2.5H2O + log_k 13.65 + delta_h -0 kJ +Cu3(AsO4)2:2H2O + Cu3(AsO4)2:2H2O + 6H+ = 3Cu+2 + 2H3AsO4 + 2H2O + log_k 6.1 + delta_h -0 kJ +Ag3AsO3 + Ag3AsO3 + 3H+ = 3Ag+ + H3AsO3 + log_k 2.1573 + delta_h -0 kJ +Ag3AsO4 + Ag3AsO4 + 3H+ = 3Ag+ + H3AsO4 + log_k -2.7867 + delta_h -0 kJ +Ni3(AsO4)2:8H2O + Ni3(AsO4)2:8H2O + 6H+ = 3Ni+2 + 2H3AsO4 + 8H2O + log_k 15.7 + delta_h -0 kJ +Co3(AsO4)2 + Co3(AsO4)2 + 6H+ = 3Co+2 + 2H3AsO4 + log_k 13.0341 + delta_h -0 kJ +FeAsO4:2H2O + FeAsO4:2H2O + 3H+ = Fe+3 + H3AsO4 + 2H2O + log_k 0.4 + delta_h -0 kJ +Mn3(AsO4)2:8H2O + Mn3(AsO4)2:8H2O + 6H+ = 3Mn+2 + 2H3AsO4 + 8H2O + log_k 12.5 + delta_h -0 kJ +Ca3(AsO4)2:4H2O + Ca3(AsO4)2:4H2O + 6H+ = 3Ca+2 + 2H3AsO4 + 4H2O + log_k 22.3 + delta_h -0 kJ +Ba3(AsO4)2 + Ba3(AsO4)2 + 6H+ = 3Ba+2 + 2H3AsO4 + log_k -8.91 + delta_h 11.0458 kJ +#NH4VO3 +# NH4VO3 + 2H+ = 2VO2+ + H2O +# log_k 3.8 +# delta_h 30 kJ +Pb3(VO4)2 + Pb3(VO4)2 + 8H+ = 3Pb+2 + 2VO2+ + 4H2O + log_k 6.14 + delta_h -72.6342 kJ +Pb2V2O7 + Pb2V2O7 + 6H+ = 2Pb+2 + 2VO2+ + 3H2O + log_k -1.9 + delta_h -26.945 kJ +AgVO3 + AgVO3 + 2H+ = Ag+ + VO2+ + H2O + log_k 0.77 + delta_h -0 kJ +Ag2HVO4 + Ag2HVO4 + 3H+ = 2Ag+ + VO2+ + 2H2O + log_k 1.48 + delta_h -0 kJ +Ag3H2VO5 + Ag3H2VO5 + 4H+ = 3Ag+ + VO2+ + 3H2O + log_k 5.18 + delta_h -0 kJ +Fe(VO3)2 + Fe(VO3)2 + 4H+ = Fe+2 + 2VO2+ + 2H2O + log_k -3.72 + delta_h -61.6722 kJ +Mn(VO3)2 + Mn(VO3)2 + 4H+ = Mn+2 + 2VO2+ + 2H2O + log_k 4.9 + delta_h -92.4664 kJ +Mg(VO3)2 + Mg(VO3)2 + 4H+ = Mg+2 + 2VO2+ + 2H2O + log_k 11.28 + delta_h -136.649 kJ +Mg2V2O7 + Mg2V2O7 + 6H+ = 2Mg+2 + 2VO2+ + 3H2O + log_k 26.36 + delta_h -255.224 kJ +Carnotite + KUO2VO4 + 4H+ = K+ + UO2+2 + VO2+ + 2H2O + log_k 0.23 + delta_h -36.4008 kJ +Tyuyamunite + Ca(UO2)2(VO4)2 + 8H+ = Ca+2 + 2UO2+2 + 2VO2+ + 4H2O + log_k 4.08 + delta_h -153.134 kJ +Ca(VO3)2 + Ca(VO3)2 + 4H+ = Ca+2 + 2VO2+ + 2H2O + log_k 5.66 + delta_h -84.7678 kJ +Ca3(VO4)2 + Ca3(VO4)2 + 8H+ = 3Ca+2 + 2VO2+ + 4H2O + log_k 38.96 + delta_h -293.466 kJ +Ca2V2O7 + Ca2V2O7 + 6H+ = 2Ca+2 + 2VO2+ + 3H2O + log_k 17.5 + delta_h -159.494 kJ +Ca3(VO4)2:4H2O + Ca3(VO4)2:4H2O + 8H+ = 3Ca+2 + 2VO2+ + 8H2O + log_k 39.86 + delta_h -0 kJ +Ca2V2O7:2H2O + Ca2V2O7:2H2O + 6H+ = 2Ca+2 + 2VO2+ + 5H2O + log_k 21.552 + delta_h -0 kJ +Ba3(VO4)2:4H2O + Ba3(VO4)2:4H2O + 8H+ = 3Ba+2 + 2VO2+ + 8H2O + log_k 32.94 + delta_h -0 kJ +Ba2V2O7:2H2O + Ba2V2O7:2H2O + 6H+ = 2Ba+2 + 2VO2+ + 5H2O + log_k 15.872 + delta_h -0 kJ +NaVO3 + NaVO3 + 2H+ = Na+ + VO2+ + H2O + log_k 3.8582 + delta_h -30.1799 kJ +Na3VO4 + Na3VO4 + 4H+ = 3Na+ + VO2+ + 2H2O + log_k 36.6812 + delta_h -184.61 kJ +Na4V2O7 + Na4V2O7 + 6H+ = 4Na+ + 2VO2+ + 3H2O + log_k 37.4 + delta_h -201.083 kJ +Halloysite + Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O + log_k 9.5749 + delta_h -181.43 kJ +Kaolinite + Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O + log_k 7.435 + delta_h -148 kJ +Greenalite + Fe3Si2O5(OH)4 + 6H+ = 3Fe+2 + 2H4SiO4 + H2O + log_k 20.81 + delta_h -0 kJ +Chrysotile + Mg3Si2O5(OH)4 + 6H+ = 3Mg+2 + 2H4SiO4 + H2O + log_k 32.2 + delta_h -196 kJ +Sepiolite + Mg2Si3O7.5OH:3H2O + 4H+ + 0.5H2O = 2Mg+2 + 3H4SiO4 + log_k 15.76 + delta_h -114.089 kJ +Sepiolite(A) + Mg2Si3O7.5OH:3H2O + 0.5H2O + 4H+ = 2Mg+2 + 3H4SiO4 + log_k 18.78 + delta_h -0 kJ +PHASES +O2(g) + O2 + 4H+ + 4e- = 2H2O + log_k 83.0894 + delta_h -571.66 kJ +CH4(g) + CH4 + 3H2O = CO3-2 + 8e- + 10H+ + log_k -41.0452 + delta_h 257.133 kJ +CO2(g) + CO2 + H2O = 2H+ + CO3-2 + log_k -18.147 + delta_h 4.06 kJ +H2S(g) + H2S = H+ + HS- + log_k -8.01 + delta_h -0 kJ +H2Se(g) + H2Se = HSe- + H+ + log_k -4.96 + delta_h -15.3 kJ +Hg(g) + Hg = 0.5Hg2+2 + e- + log_k -7.8733 + delta_h 22.055 kJ +Hg2(g) + Hg2 = Hg2+2 + 2e- + log_k -14.9554 + delta_h 58.07 kJ +Hg(CH3)2(g) + Hg(CH3)2 + 8H2O = Hg(OH)2 + 2CO3-2 + 16e- + 20H+ + log_k -73.7066 + delta_h 481.99 kJ +HgF(g) + HgF = 0.5Hg2+2 + F- + log_k 32.6756 + delta_h -254.844 kJ +HgF2(g) + HgF2 + 2H2O = Hg(OH)2 + 2F- + 2H+ + log_k 12.5652 + delta_h -165.186 kJ +HgCl(g) + HgCl = 0.5Hg2+2 + Cl- + log_k 19.4966 + delta_h -162.095 kJ +HgBr(g) + HgBr = 0.5Hg2+2 + Br- + log_k 16.7566 + delta_h -142.157 kJ +HgBr2(g) + HgBr2 + 2H2O = Hg(OH)2 + 2Br- + 2H+ + log_k -18.3881 + delta_h 54.494 kJ +HgI(g) + HgI = 0.5Hg2+2 + I- + log_k 11.3322 + delta_h -106.815 kJ +HgI2(g) + HgI2 + 2H2O = Hg(OH)2 + 2I- + 2H+ + log_k -27.2259 + delta_h 114.429 kJ +# +# +SURFACE_MASTER_SPECIES + Goe_uni Goe_uniOH-0.5 # =FeO site on goethite + Goe_tri Goe_triO-0.5 # =Fe3O site on goethite + Hfocd_uni Hfocd_uniOH-0.5 # =FeO site on HFO + Hfocd_tri Hfocd_triO-0.5 # =Fe3O site on HFO +SURFACE_SPECIES +# +# Goethite +# + Goe_triO-0.5 = Goe_triO-0.5 + -cd_music 0 0 0 0 0 + log_k 0 + Goe_triO-0.5 + H+ = Goe_triOH+0.5 + -cd_music 1 0 0 0 0 + log_k 9.20 + Goe_uniOH-0.5 = Goe_uniOH-0.5 + -cd_music 0 0 0 0 0 + log_k 0 + Goe_uniOH-0.5 + H+ = Goe_uniOH2+0.5 + -cd_music 1 0 0 0 0 + log_k 9.20 +# Na+ + Goe_triO-0.5 + Na+ = Goe_triONa+0.5 + -cd_music 0 1 0 0 0 + log_k -0.60 + Goe_uniOH-0.5 + Na+ = Goe_uniOHNa+0.5 + -cd_music 0 1 0 0 0 + log_k -0.60 +# K+ + Goe_triO-0.5 + K+ = Goe_triOK+0.5 + -cd_music 0 1 0 0 0 + log_k -1.71 + Goe_uniOH-0.5 + K+ = Goe_uniOHK+0.5 + -cd_music 0 1 0 0 0 + log_k -1.71 +# Cl- + Goe_uniOH-0.5 + H+ + Cl- = Goe_uniOH2Cl-0.5 + -cd_music 1 -1 0 0 0 + log_k 8.76 + Goe_triO-0.5 + H+ + Cl- = Goe_triOHCl-0.5 + -cd_music 1 -1 0 0 0 + log_k 8.76 +# NO3- + Goe_triO-0.5 + H+ + NO3- = Goe_triOHNO3-0.5 + -cd_music 1 -1 0 0 0 + log_k 8.52 + Goe_uniOH-0.5 + H+ + NO3- = Goe_uniOH2NO3-0.5 + log_k 8.52 + -cd_music 1 -1 0 0 0 +# Ca+2 + Goe_triO-0.5 + Ca+2 = Goe_triOCa+1.5 + log_k 3.00 + -cd_music 0.0 2.0 0 0 0 + Goe_uniOH-0.5 + Ca+2 = Goe_uniOHCa+1.5 + log_k 3.00 + -cd_music 0.0 2.0 0 0 0 + Goe_uniOH-0.5 + Ca+2 = Goe_uniOHCa+1.5 + log_k 3.65 + -cd_music 0.32 1.68 0 0 0 + Goe_uniOH-0.5 + Ca+2 + H2O = Goe_uniOHCaOH+0.5 + H+ + log_k -9.25 + -cd_music 0.32 0.68 0 0 0 +# Mg+2 + 2Goe_uniOH-0.5 + Mg+2 = (Goe_uniOH)2Mg+ + log_k 4.90 + -cd_music 0.71 1.29 0 0 0 + 2Goe_uniOH-0.5 + Mg+2 + H2O = (Goe_uniOH)2MgOH + H+ + log_k -6.47 + -cd_music 0.71 0.29 0 0 0 +# CO3-2 + 2Goe_uniOH-0.5 + 2H+ + CO3-2 = (Goe_uniO)2CO- + 2H2O + log_k 22.33 + -cd_music 0.68 -0.68 0 0 0 +# PO4-3 + Goe_uniOH-0.5 + 2H+ + PO4-3 = Goe_uniOPO2OH-1.5 + H2O + log_k 27.65 + -cd_music 0.28 -1.28 0 0 0 + 2Goe_uniOH-0.5 + 2H+ + PO4-3 = (Goe_uniO)2PO2-2 + 2H2O + log_k 29.77 + -cd_music 0.46 -1.46 0 0 0 +# H3AsO3 + Goe_uniOH-0.5 + H3AsO3 = Goe_uniOAs(OH)2-0.5 + H2O + log_k 4.33 # Stachowicz et al 2006 + -cd_music 0.16 -0.16 0 0 0 + 2Goe_uniOH-0.5 + H3AsO3 = (Goe_uniO)2AsOH- + 2H2O + log_k 6.99 # Stachowicz et al 2006 + -cd_music 0.34 -0.34 0 0 0 +# AsO4-3 + Goe_uniOH-0.5 + 2H+ + AsO4-3 = Goe_uniOAsO2OH-1.5 + H2O + log_k 25.88 + -cd_music 0.30 -1.30 0 0 0 + 2Goe_uniOH-0.5 + 2H+ + AsO4-3 = (Goe_uniO)2AsO2-2 + 2H2O + log_k 29.41 + -cd_music 0.47 -1.47 0 0 0 + 2Goe_uniOH-0.5 + 3H+ + AsO4-3 = (Goe_uniO)2AsOOH- + 2H2O + log_k 33.72 + -cd_music 0.58 -0.58 0 0 0 +# H3BO3 + Goe_uniOH-0.5 + H3BO3 = Goe_uniOBH2O2-0.5 + H2O + log_k 1.99 + -cd_music 0.16 -0.16 0 0 0 + Goe_uniOH-0.5 + H3BO3 = Goe_uniOH3BO3-1.5 + H+ + log_k -8.31 + -cd_music 0.16 -0.16 0 0 0 +# CrO4-2 + Goe_uniOH-0.5 + H+ + CrO4-2 = Goe_uniOCrO3-1.5 + H2O + log_k 12.45 + -cd_music 0.5 -1.5 0 0 0 +# MoO4-2 + Goe_uniOH-0.5 + 2H+ + MoO4-2 + H2O = Goe_uniOMo(OH)5-0.5 + log_k 18.25 + -cd_music 0.5 -0.5 0 0 0 # RH99 + Goe_uniOH-0.5 + H+ + MoO4-2 = Goe_uniOMoO3-1.5 + H2O + log_k 12.28 + -cd_music 0.5 -1.5 0 0 0 # RH99 +# SO4-2 + Goe_uniOH-0.5 + H+ + SO4-2 = Goe_uniSO4-1.5 + H2O + log_k 9.21 + -cd_music 0.65 -1.65 0 0 0 # RH99 + 2Goe_uniOH-0.5 + 2H+ +SO4-2 = Goe_uni2SO4- + 2H2O + log_k 19.01 + -cd_music 1.5 -0.5 0 0 0 + Goe_uniOH-0.5 + 2H+ + SO4-2 = Goe_uniSO4H-0.5 + H2O + log_k 3.97 + -cd_music 1.5 -0.5 0 0 0 # RH99 + 2Goe_uniOH-0.5 + 3H+ +SO4-2 = Goe_uni2SO4H + 2H2O + log_k 19.00 + -cd_music 1 0 0 0 0 +# Sb(OH)3 + Goe_uniOH-0.5 + Sb(OH)3 = Goe_uniOSb(OH)2-0.5 + H2O + log_k 15.55 + -cd_music 0.16 -0.16 0 0 0 + 2Goe_uniOH-0.5 + Sb(OH)3 = Goe_uni2O2Sb(OH)- + 2H2O + log_k 25.22 + -cd_music 0.34 -0.34 0 0 0 +# Sb(OH)6- + Goe_uniOH-0.5 + Sb(OH)6- = Goe_uniOSb(OH)5-1.5 + H2O + log_k 6.66 + -cd_music 0.84 -1.83 0 0 0 + 2Goe_uniOH-0.5 + Sb(OH)6- = Goe_uni2O2Sb(OH)4-2 + 2H2O + log_k -7.80 + -cd_music 1.67 -2.66 0 0 0 +# HSeO3- + 2Goe_uniOH-0.5 + H+ + HSeO3- = Goe_uni2SeO3- + 2H2O + log_k 4.33 + -cd_music 0.72 -0.72 0 0 0 + 2Goe_uniOH-0.5 + 2H+ + HSeO3- = Goe_uni2HSeO3 + 2H2O + log_k 9.46 + -cd_music 1.03 -0.03 0 0 0 + Goe_uniOH-0.5 + H+ + HSeO3- = Goe_uniSeO3H-0.5 + H2O + log_k 6.85 + -cd_music 0.43 -0.43 0 0 0 + Goe_uniOH-0.5 + HSeO3- = Goe_uniSeO3-1.5 + H2O + log_k 2.29 + -cd_music 0.20 -1.20 0 0 0 +# SeO4-2 + Goe_uniOH-0.5 + H+ + SeO4-2 = Goe_uniSeO4-1.5 + H2O + log_k 10.48 + -cd_music 0.50 -1.50 0 0 0 + 2Goe_uniOH-0.5 + SeO4-2 + 2H+ = Goe_uni2SeO4- + 2H2O + log_k -5.84 + -cd_music 1. -1. 0 0 0 + Goe_uniOH-0.5 + 2H+ + SeO4-2 = Goe_uniOH2SeO4H-0.5 + log_k -2.19 + -cd_music 0.50 -0.50 0 0 0 +# +# HFO +# + Hfocd_triO-0.5 = Hfocd_triO-0.5 + -cd_music 0 0 0 0 0 + log_k 0 + Hfocd_triO-0.5 + H+ = Hfocd_triOH+0.5 + -cd_music 1 0 0 0 0 + log_k 9.20 + Hfocd_uniOH-0.5 = Hfocd_uniOH-0.5 + -cd_music 0 0 0 0 0 + log_k 0 + Hfocd_uniOH-0.5 + H+ = Hfocd_uniOH2+0.5 + -cd_music 1 0 0 0 0 + log_k 9.20 +# Na+ + Hfocd_triO-0.5 + Na+ = Hfocd_triONa+0.5 + -cd_music 0 1 0 0 0 + log_k -0.60 + Hfocd_uniOH-0.5 + Na+ = Hfocd_uniOHNa+0.5 + -cd_music 0 1 0 0 0 + log_k -0.60 +# K+ + Hfocd_triO-0.5 + K+ = Hfocd_triOK+0.5 + -cd_music 0 1 0 0 0 + log_k -1.71 + Hfocd_uniOH-0.5 + K+ = Hfocd_uniOHK+0.5 + -cd_music 0 1 0 0 0 + log_k 1.71 +# Cl- + Hfocd_triO-0.5 + H+ + Cl- = Hfocd_triOHCl-0.5 + -cd_music 1 -1 0 0 0 + log_k 8.76 + Hfocd_uniOH-0.5 + H+ + Cl- = Hfocd_uniOH2Cl-0.5 + -cd_music 1 -1 0 0 0 + log_k 8.76 +# NO3- + Hfocd_triO-0.5 + H+ + NO3- = Hfocd_triOHNO3-0.5 + -cd_music 1 -1 0 0 0 + log_k 8.52 + Hfocd_uniOH-0.5 + H+ + NO3- = Hfocd_uniOH2NO3-0.5 + -cd_music 1 -1 0 0 0 + log_k 8.52 +# Ca+2 + Hfocd_triO-0.5 + Ca+2 = Hfocd_triOCa+1.5 + log_k 3.00 + -cd_music 0.0 2.0 0 0 0 + Hfocd_uniOH-0.5 + Ca+2 = Hfocd_uniOHCa+1.5 + log_k 3.00 + -cd_music 0.0 2.0 0 0 0 + Hfocd_uniOH-0.5 + Ca+2 = Hfocd_uniOHCa+1.5 + log_k 3.65 + -cd_music 0.32 1.68 0 0 0 + Hfocd_uniOH-0.5 + Ca+2 + H2O = Hfocd_uniOHCaOH+0.5 + H+ + log_k -9.25 + -cd_music 0.32 1.68 0 0 0 +# Mg+2 + 2Hfocd_uniOH-0.5 + Mg+2 = (Hfocd_uniOH)2Mg+ + log_k 4.90 + -cd_music 0.71 1.29 0 0 0 + 2Hfocd_uniOH-0.5 + Mg+2 + H2O = (Hfocd_uniOH)2MgOH + H+ + log_k -6.47 + -cd_music 0.71 1.29 0 0 0 +# CO3-2 + 2Hfocd_uniOH-0.5 + 2H+ + CO3-2 = (Hfocd_uniO)2CO- + 2H2O + log_k 22.33 + -cd_music 0.68 -0.68 0 0 0 +# H3AsO3 + Hfocd_uniOH-0.5 + H3AsO3 = Hfocd_uniOAs(OH)2-0.5 + H2O + log_k 5.31 + -cd_music 0.16 -0.16 0 0 0 + + 2Hfocd_uniOH-0.5 + H3AsO3 = (Hfocd_uniO)2AsOH- + 2H2O + log_k 5.89 + -cd_music 0.34 -0.34 0 0 0 +# AsO4-3 + Hfocd_uniOH-0.5 + 2H+ + AsO4-3 = Hfocd_uniOAsO2OH-1.5 + H2O + log_k 25.83 + -cd_music 0.30 -1.30 0 0 0 + 2Hfocd_uniOH-0.5 + 2H+ + AsO4-3 = (Hfocd_uniO)2AsO2-2 + 2H2O + log_k 28.11 + -cd_music 0.47 -1.47 0 0 0 + 2Hfocd_uniOH-0.5 + 3H+ + AsO4-3 = (Hfocd_uniO)2AsOOH- + 2H2O + log_k 33.41 + -cd_music 0.58 -0.58 0 0 0 +# H3BO3 + Hfocd_uniOH-0.5 + H3BO3 = Hfocd_uniOBH2O2-0.5 + H2O + log_k 1.92 + -cd_music 0.16 -0.16 0 0 0 + Hfocd_uniOH-0.5 + H3BO3 = Hfocd_uniOH3BO3-1.5 + H+ + log_k -8.10 + -cd_music 0.16 -0.16 0 0 0 +# CrO4-2 + Hfocd_uniOH-0.5 + H+ + CrO4-2 = Hfocd_uniOCrO3-1.5 + H2O + log_k 11.11 + -cd_music 0.5 -1.5 0 0 0 +# MoO4-2 + Hfocd_uniOH-0.5 + 2H+ + MoO4-2 + H2O = Hfocd_uniOMo(OH)5-0.5 + log_k 14.94 + -cd_music 0.5 -0.5 0 0 0 # RH99 + Hfocd_uniOH-0.5 + H+ + MoO4-2 = Hfocd_uniOMoO3-1.5 + H2O + log_k 11.38 + -cd_music 0.5 -1.5 0 0 0 # RH99 +# SO4-2 + Hfocd_uniOH-0.5 + H+ + SO4-2 = Hfocd_uniSO4-1.5 + H2O + log_k 2.77 + -cd_music 0.65 -1.65 0 0 0 # RH99 + 2Hfocd_uniOH-0.5 + 2H+ +SO4-2 = Hfocd_uni2SO4- + 2H2O + log_k 0.20 + -cd_music 1.5 -0.5 0 0 0 + Hfocd_uniOH-0.5 + 2H+ + SO4-2 = Hfocd_uniSO4H-0.5 + H2O + log_k 4.12 + -cd_music 1.5 -0.5 0 0 0 # RH99 + 2Hfocd_uniOH-0.5 + 3H+ +SO4-2 = Hfocd_uni2SO4H + 2H2O + log_k 17.68 + -cd_music 1 0 0 0 0 +# Sb(OH)6- + Hfocd_uniOH-0.5 + Sb(OH)6- = Hfocd_uniOSb(OH)5-1.5 + H2O + log_k 9.75 + -cd_music 0.84 -1.83 0 0 0 + 2Hfocd_uniOH-0.5 + Sb(OH)6- = Hfocd_uni2O2Sb(OH)4-2 + 2H2O + log_k -0.21 + -cd_music 1.67 -2.66 0 0 0 +# HSeO3- + 2Hfocd_uniOH-0.5 + H+ + HSeO3- = Hfocd_uni2SeO3- + 2H2O + log_k 9.61 + -cd_music 0.72 -0.72 0 0 0 + 2Hfocd_uniOH-0.5 + 2H+ + HSeO3- = Hfocd_uni2HSeO3 + 2H2O + log_k 15.15 + -cd_music 1.03 -0.03 0 0 0 + Hfocd_uniOH-0.5 + H+ + HSeO3- = Hfocd_uniSeO3H-0.5 + H2O + log_k 5.00 + -cd_music 0.43 -0.43 0 0 0 + Hfocd_uniOH-0.5 + HSeO3- = Hfocd_uniSeO3-1.5 + H2O + log_k 5.00 + -cd_music 0.20 -1.20 0 0 0 +# SeO4-2 + Hfocd_uniOH-0.5 + H+ + SeO4-2 = Hfocd_uniSeO4-1.5 + H2O + log_k 11.57 + -cd_music 0.50 -1.50 0 0 0 + 2Hfocd_uniOH-0.5 + SeO4-2 + 2H+ = Hfocd_uni2SeO4- + 2H2O + log_k 4.04 + -cd_music 1. -1. 0 0 0 + Hfocd_uniOH-0.5 + 2H+ + SeO4-2 = Hfocd_uniOH2SeO4H-0.5 + log_k 3.76 + -cd_music 0.50 -0.50 0 0 0 +# VO2+ + 2Hfocd_uniOH-0.5 + VO2+ = Hfocd_uni2O2VO + H2O + log_k 18.15 + -cd_music 1.50 -0.50 0 0 0 +END + + diff --git a/core10.dat b/core10.dat index 0c77db5f..5b147d43 100644 --- a/core10.dat +++ b/core10.dat @@ -1,6824 +1,6824 @@ -# Marc Neveu - created March 2, 2017. Last edited April 16, 2018. mneveu@asu.edu -# Reference for database description: Neveu M., Desch S. J., Castillo-Rogez J. C. (2017) -# Aqueous geochemistry in icy world interiors: Equilibrium fluid, rock, and gas compositions, -# and fate of antifreezes and radionuclides. Geochimica et Cosmochimica Acta 212, 324-371. - # http://dx.doi.org/10.1016/j.gca.2017.06.023 -# -# Downloaded April 26, 2018 -# -# Paraphrase from abstract: -# This database is a compilation and careful validation of a -# comprehensive PHREEQC database, which combines the advantages -# of the default databases phreeqc.dat (carefully vetted data, molar volumes) -# and llnl.dat (large diversity of species), and should be of broad use to -# anyone seeking to model aqueous geochemistry at pressures that -# differ from 1 bar. -# -# Extrapolation algorithms: -# 64cri/cob: ? (12 aq species, all also with supcrt92) -# Cp integration = Integration of heat capacity vs. temperature measurements (162 solids, 2 gases) -# Constant H approx = Constant enthalpy approximation (76 solids) -# 69hel: http://dx.doi.org/10.2475/ajs.267.7.729 (5 aq species) -# Marion+12 (NH4Cl, NH4HCO3) -# supcrt92 = SUPCRT92 (329 aq, solids, gases) -# N17 ([(6)(CB)(CB)S], NH4-feldspar, NH4-muscovite) -# -# References: -# APP14: http://dx.doi.org/10.1016/j.gca.2013.10.003 (25 molar volumes, see phreeqc.dat) -# AS01: http://dx.doi.org/10.1016/S0168-6445(00)00062-0 (NO(g)) -# BH86: Barta and Hepler, 1986, Can. J.C. 64, 353. (Al+3, AlOH+2 molar volumes) -# Catalano13: http://dx.doi.org/10.1002/jgre.20161 (23 saponites + ripidolite) -# CWM89: http://www.worldcat.org/oclc/18559968 (20 solids, incl. 14 elemental) -# E68: Ellis, 1968, J. Chem. Soc. A, 1138. (Li+ molar volume) -# HDN+78: http://www.worldcatlibraries.org/oclc/13594862 (117 solids) -# Hel+98: http://dx.doi.org/10.1016/S0016-7037(97)00219-6 (Pyridine) -# Hel+09: http://dx.doi.org/10.1016/j.gca.2008.03.004 (Kerogen C128, C292, C515) -# HOK+98: http://dx.doi.org/10.1016/S0016-7037(97)00219-6 (C2H6(g), C3H8(g)) -# Hovis04: http://dx.doi.org/10.2138/am-2004-0111 (NH4-muscovite molar volume) -# HSS95: http://dx.doi.org/10.1016/0016-7037(95)00314-P (55 solutes) -# Joh90: Johnson, J.W., 1990, Personal calculation, Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the Haar et al. (1984) equation of state to temperatures < the saturation temperature (99.632 C): Earch Sci. Dept, LLNL, Livermore, CA. (H2O(g)) -# Kel60: http://www.worldcat.org/oclc/693388901 (8 gases) -# M13: McColm I. J. (2013) Dictionary of Ceramic Science and Engineering, p.72. (CaUO4 molar volume) -# Marion+03: http://dx.doi.org/10.1016/S0016-7037(03)00372-7 (FeOH+) -# Marion+05: http://dx.doi.org/10.1016/j.gca.2004.06.024 (Arcanite, Gypsum, Niter, Thenardite molar volumes) -# Marion+08: http://dx.doi.org/10.1016/j.gca.2007.10.012 (FeOH+, FeOH+2, Melanterite molar volume) -# Marion+09: http://dx.doi.org/10.1016/j.gca.2009.03.013 (Alum-K molar volume) -# Marion+12: http://dx.doi.org/10.1016/j.icarus.2012.06.016 (NH4Cl, NH4HCO3) -# MLS+03: http://dx.doi.org/10.2138/am-2003-5-613 (Goethite) -# MS97: http://dx.doi.org/10.1016/S0016-7037(97)00241-X (HCl, MgSO4) -# N17: http://dx.doi.org/10.1016/j.gca.2017.06.023 ([(6)(CB)(CB)S], NH4-feldspar, NH4-muscovite) -# R01: http://dx.doi.org/10.1016/S0016-7037(01)00761-X ([(6)(CB)(CB)S]) -# RHF79: http://pubs.er.usgs.gov/publication/b1452 (40 solids) -# RH98: http://dx.doi.org/10.1016/S0016-7037(97)00345-1 ([(aro)-O-(aro)], Kerogen C128, C292, C515) -# SH88: http://dx.doi.org/10.1016/0016-7037(88)90181-0 (42 solutes, 1 solid) -# SH90: http://dx.doi.org/10.1016/0016-7037(90)90429-O (6 organic solutes) -# Sho93: http://dx.doi.org/10.1016/0016-7037(93)90542-5 (C2H4(g), CO(g)) -# Sho95: http://dx.doi.org/10.2475/ajs.295.5.496 (4 organic solutes) -# Sho09: http://dx.doi.org/10.2113/gsecongeo.104.8.1235 (Goethite) -# SHS89: http://dx.doi.org/10.1016/0016-7037(89)90341-4 (11 solutes) -# SK93: http://dx.doi.org/10.1016/0016-7037(93)90128-J (44 acetic acid/acetate complexes) -# SS93: http://dx.doi.org/10.1016/0016-7037(93)90337-V (CH2O) -# SM93: http://dx.doi.org/10.1006/icar.1993.1185 (CO, CO(NH2)2, HCN solutes) -# SSB97: http://dx.doi.org/10.1016/S0016-7037(97)00240-8 (UO2OH+, Uraninite) -# SSH97: http://dx.doi.org/10.1016/S0016-7037(97)00009-4 (30 solutes) -# SSW01: http://dx.doi.org/10.1016/S0016-7037(01)00717-7 (CO2, H2S) -# Ste01: http://dx.doi.org/10.1016/S0009-2541(00)00263-1 (Ti(OH)4) -# Wat81: “Ammonium Aluminosilicates: The Examination of a Mechanism for the High Temperature Condensation of Ammonia in Circumplanetary Subnebulae” MS Thesis, MIT, 1981. (NH4-feldspar, NH4-muscovite) -# WEP+82: http://dx.doi.org/10.1063/1.555845 (87 solutes, solids, and gases) -# WebElements: http://www.webelements.com/periodicity/molar_volume (K, U molar volumes) -# WebMineral: http://www.webmineral.com (38 solid molar volumes) -# Wilson+06: http://dx.doi.org/10.1016/j.gca.2005.10.003 (Chamosite, Lizardite) -# -# 73bar/kna: Barin, I., and Knacke, O., 1973, Thermochemical properties of inorganic substances: Springer-Verlag, New York. (Alum-K, MgOHCl, Na2SiO3, Nahcolite) -# 77bar/kna: Barin, I., Knacke, O., and Kubaschewski, O., 1977, Thermochemical properties of inorganic substances. Supplement: Springer-Verlag, New York. (Natrosilite, Pseudowollastonite, Rankinite) -# 87bou/bar: http://dx.doi.org/10.2113/gsecongeo.82.7.1839 (ZnOH+) -# 88db 3: Database development group iii/3, 1988, Errors in computation of estimated delH298 for montmor-x endmembers of smectite-di solid solution: LLNL Internal Memo. (Montmor-Ca, K, Mg, Na) -# 89db 7=89db 6, Database development group, 1989, Zeolite thermodynamic data: LLNL Internal memo. (Clinoptilolite-Ca, K, Na, Mesolite) -# 76del/hal: http://dx.doi.org/10.1021/cr60301a001 (2 Cr solutes, 9 Cr solids) -# 92gre/fug: Grenthe, I., Fuger, J., Konings, R.J.M., Lemire, R.J., Muller, A.B., Nguyen-Trung, C., and Wanner, H., 1992, Chemical Thermodynamics, Volume 1: Chemical Thermodynamics of Uranium: North-Holland, Amsterdam, 1, 714p. (4 U solutes, 21 U solids) -# 90how/joh: http://dx.doi.org/10.1016/S0144-2449(05)80307-0 (Stilbite) -# 82joh/flo: Johnson, G.K., Flotow, H.E., O'Hare, P.A.G., and Wise, W.S., 1982, Thermodynamic studies of zeolites: Analcime and dehydrated analcime: Amer. Mineral., 67, 736-748. (Analcime) -# 83joh/flo: Johnson, G.K., Flotow, H.E., O'Hare, P.A.G., and Wise, W.S., 1983, Thermodynamic studies of zeolites: Natrolite, mesolite, and scolecite: Amer. Mineral., 68, 1134-1145. (Natrolite, Scolecite) -# 91joh/tas: http://dx.doi.org/10.1016/S0021-9614(05)80135-1 (Mordenite) -# 75kas/bor: Kashkay, C.H.M., Borovskaya,Y.U.B., and Babazade, M.A., 1975, Determination of delG0f298K of synthetic jarosite and its sulfate analogues: Geochem. Intl., 12, 115-121. (Jarosite) -# 87kee/rup: Kee, R.J., Rupley, F.M., and Miller, J.A., 1987, The Chemkin thermodynamic database: SNL Rep. SAND-87-8215, 92p. (Ice) -# 78lan: http://dx.doi.org/10.1016/0016-7037(78)90001-7 (Bassetite, Ningyoite, Saleeite) -# 80lan/her: http://dx.doi.org/10.1016/0016-7037(80)90226-4 (ThCl4) -# 82mar/smi: Martell, A.E., and Smith, R.M., 1982, Critical Stability Constants, Vol. 5: First Supplement: Plenum, New York, 5, 604p. (MgSO4(aq)) -# 74nau/ryz: Naumov, G.B., Ryzhenko, B.N., and Khodakovsky, I.L., 1974, Handbook of Thermodynamic Data: U.S.G.S. WRD-74-001, 328p. (CoCl+, CoFe2O4, CoS, CoSO4:H2O, Delafossite, Ni2SiO4) -# 76mac: http://dx.doi.org/10.1016/0010-938X(76)90066-4 (Mn+3) -# 95pok/hel: http://dx.doi.org/10.2475/ajs.295.10.1255 (4 solutes, 4 solids) -# 85rar 2: http://dx.doi.org/10.1021/cr00070a003 (9 europium solids) -# 87rar 2: Rard, J.A., 1987, Update of the europium data base, October, 1987: LLNL Internal Memo. (3 europium solids) -# 87rua/sew: http://dx.doi.org/10.1016/0016-7037(87)90013-5 (HCl) -# 82sar/bar: Sarkar, A.K., Barnes, M.W., and Roy, D.M., 1982, Longevity of borehole and shaft sealing materials: thermodynamic properties of cements and related phases applied to repository sealing: ONWI Tech. Rep. ONWI-201, 52p. (16 solids) -# 84sve: http://dx.doi.org/10.1016/0016-7037(84)90203-5 (Sphaerocobaltite) -# 78vau/cra: Vaughan, D.J., and Craig, J.R., 1978, Mineral chemistry of metal sulfides: Cambridge Univ. Press, Cambridge, MA. (5 solids) -# 78wol: Wolery, T.J., 1978, Some chemical aspects of hydrothermal processes at mid-oceanic ridges -- A theoretical study. I. Basalt-sea water reaction and chemical cycling between the oceanic crust and the oceans. II. Calculation of chemical equilibrium between aqueous solutions and minerals: Unpub. Ph.D. Diss., Northwestern Univ., Evaston, IL, 263p. (23 clays) -# 87woo/gar: Woods, T.L., and Garrels, R.M., 1987, Thermodynamic values at low temperature for natural inorganic materials: An uncritical summary: Oxford Univ. Press, Oxford. (Atacamite, Brochantite, Dioptase) - -# Species have various valid temperature ranges, noted in the Range parameter. Currently, Phreeqc doesn’t use this parameter, so it is up to the user to remain in the valid temperature range for all data used. - -# Example entry block: - -# Formation reaction from basis species -# -llnl_gamma # ion size parameter in B-dot Debye-Huckel equation -# log_k # at 25C, 1 bar, used if no -delta_H or -analytic -# -delta_H # molar enthalpy of reaction, used if no -analytic -# # deltafH # molar enthalpy of formation from reference compounds -# -analytic b1 b2 b3 b4 b5 b6 # logK = b1 + b2*T + b3/T + b4*log(T) + b5/T2 + b6*T2 -# # Range Tmin-Tmax # of validity of -analytic -# -Vm a1 a2 a3 a4 omega # See APP14, SH88 for equations -# # Extrapol # extrapolation algorithm -# # Ref # references - -LLNL_AQUEOUS_MODEL_PARAMETERS --temperatures - 0.01 25 60 100 - 150 200 250 300 -#debye huckel a (adh) --dh_a - 0.4939 0.5114 0.5465 0.5995 - 0.6855 0.7994 0.9593 1.2180 -#debye huckel b (bdh) --dh_b - 0.3253 0.3288 0.3346 0.3421 - 0.3525 0.3639 0.3766 0.3925 --bdot - 0.0374 0.0410 0.0438 0.0460 - 0.0470 0.0470 0.0340 0 -#cco2 (coefficients for the Drummond (1981) polynomial) --co2_coefs - -1.0312 0.0012806 - 255.9 0.4445 - -0.001606 - -SOLUTION_MASTER_SPECIES - -#element species alk gfw_formula element_gfw - -Al Al+3 0 Al 26.9815 -Alkalinity HCO3- 1 Ca0.5(CO3)0.5 50.05 -B B(OH)3 0 B 10.811 -B(3) B(OH)3 0 B -36.44179 -C(-4) CH4 0 CH4 -33.31051 -C(-3) C2H6 0 C2H6 -30.54674 -C(-2) C2H4 0 C2H4 -28.08539 -C HCO3- 1 HCO3 12.011 -C(+2) CO 0 C -23.87691 -C(+4) HCO3- 1 HCO3 -22.05727 -Ca Ca+2 0 Ca 40.078 -Cl Cl- 0 Cl 35.4527 -Cl(-1) Cl- 0 Cl -17.43358 -Cl(1) ClO- 0 Cl -16.11094 -Cl(3) ClO2- 0 Cl -14.87484 -Cl(5) ClO3- 0 Cl -13.71476 -Cl(7) ClO4- 0 Cl -Co Co+2 0 Co 58.9332 -Co(+2) Co+2 0 Co -Co(+3) Co+3 0 Co -Cr CrO4-2 0 CrO4-2 51.9961 -Cr(+2) Cr+2 0 Cr -Cr(+3) Cr+3 0 Cr -Cr(+6) CrO4-2 0 Cr -Cu Cu+2 0 Cu 63.546 -Cu(+1) Cu+1 0 Cu -Cu(+2) Cu+2 0 Cu -E e- 0 0 0 -Eu Eu+3 0 Eu 151.965 -Eu(+2) Eu+2 0 Eu -Eu(+3) Eu+3 0 Eu -Fe Fe+2 0 Fe 55.847 -Fe(+2) Fe+2 0 Fe -Fe(+3) Fe+3 -2 Fe -Gd Gd+3 0 Gd 157.25 -Gd(+3) Gd+3 0 Gd -H H+ -1 H 1.0079 -H(0) H2 0 H -H(+1) H+ -1 0 -K K+ 0 K 39.0983 -Li Li+ 0 Li 6.941 -Mg Mg+2 0 Mg 24.305 -Mn Mn+2 0 Mn 54.938 -Mn(+2) Mn+2 0 Mn -Mn(+3) Mn+3 0 Mn -Mn(+6) MnO4-2 0 Mn -Mn(+7) MnO4- 0 Mn -Mo MoO4-2 0 Mo 95.94 -N NH3 1 N 14.0067 -N(-3) NH3 1 N -N(0) N2 0 N -N(+3) NO2- 0 N -N(+5) NO3- 0 N -Na Na+ 0 Na 22.9898 -Ni Ni+2 0 Ni 58.69 -O H2O 0 O 15.994 -O(-2) H2O 0 0 -O(0) O2 0 O -P HPO4-2 2 P 30.9738 -P(5) HPO4-2 2 P -S SO4-2 0 SO4 32.066 -S(-2) HS- 1 S -S(+2) S2O3-2 0 S -S(+3) S2O4-2 0 S -S(+4) SO3-2 0 S -S(+5) S2O5-2 0 S -S(+6) SO4-2 0 SO4 -S(+7) S2O8-2 0 S -S(+8) HSO5- 0 S -Sc Sc+3 0 Sc 44.9559 -Si SiO2 0 SiO2 28.0855 -Sm Sm+3 0 Sm 150.36 -Sm(+2) Sm+2 0 Sm -Sm(+3) Sm+3 0 Sm -Th Th+4 0 Th 232.0381 -Ti Ti(OH)4 0 Ti 47.88 -U UO2+2 0 U 238.0289 -U(+3) U+3 0 U -U(+4) U+4 0 U -U(+5) UO2+ 0 U -U(+6) UO2+2 0 U -Zn Zn+2 0 Zn 65.39 - -SOLUTION_SPECIES - -#------------------ -# 31 basis species -#------------------ - -Al+3 = Al+3 - -llnl_gamma 9 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -128.681 kcal/mol - -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # APP14, BH86 - -B(OH)3 = B(OH)3 - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -256.82 kcal/mol - -Vm 7.0643 8.847 3.5844 -3.1451 -0.2 0 0 0 0 0 # SHS89 - -Ca+2 = Ca+2 - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -129.8 kcal/mol - -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # APP14 - -Cl- = Cl- - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -39.933 kcal/mol - -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 # APP14 - -Co+2 = Co+2 - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -13.9 kcal/mol - -Vm -1.2252 -8.9356 5.3191 -2.4095 1.47690 0 0 0 0 0 # SSW+97 - -CrO4-2 = CrO4-2 - -llnl_gamma 4 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -210.6 kcal/mol - -Vm 5.4891 5.6223 3.5382 -3.0113 3.00240 0 0 0 0 0 # SSW+97 - -Cu+2 = Cu+2 - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol -# deltafH 15.7 kcal/mol - -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 # APP14 - -e- = e- - -Eu+3 = Eu+3 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -144.7 kcal/mol - -Vm -3.1037 -15.3599 11.7871 -2.144 2.3161 0 0 0 0 0 # SH88 - -Fe+2 = Fe+2 - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -22.05 kcal/mol - -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 # APP14 - -Gd+3 = Gd+3 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -164.2 kcal/mol - -Vm -2.9771 -15.0506 11.6656 -2.1568 2.3265 0 0 0 0 0 # SH88 - -H+ = H+ - -llnl_gamma 9 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -0 kJ/mol - -HCO3- = HCO3- - -llnl_gamma 4 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -164.898 kcal/mol - -Vm 7.5621 1.1505 1.2346 -2.8266 1.27330 0 0 0 0 0 # SH88 - -HPO4-2 = HPO4-2 - -llnl_gamma 4 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -308.815 kcal/mol - -Vm 3.6315 1.0857 5.3233 -2.8239 3.33630 0 0 0 0 0 # SH88 - -K+ = K+ - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -60.27 kcal/mol - -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 # APP14 - -Li+ = Li+ - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -66.552 kcal/mol - -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # APP14, E68 - -Mg+2 = Mg+2 - -llnl_gamma 8 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -111.367 kcal/mol - -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 # APP14 - -Mn+2 = Mn+2 - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -52.724 kcal/mol - -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # APP14 - -MoO4-2 = MoO4-2 - -llnl_gamma 4.5 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -238.5 kcal/mol - -Vm 6.9651 2.7095 18.6617 -2.8909 3.07770 0 0 0 0 0 # SSW+97 - -NH3 = NH3 - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -19.44 kcal/mol - -Vm 5.0911 2.797 8.6248 -2.8946 -7.690e-2 0 0 0 0 0 # SHS89 - -Na+ = Na+ - -llnl_gamma 4 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -57.433 kcal/mol - -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # APP14 - -Ni+2 = Ni+2 - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -12.9 kcal/mol - -Vm -1.6942 -11.9181 10.4344 -2.2863 1.50670 0 0 0 0 0 # SH88 - -H2O = H2O - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -68.317 kcal/mol - -SO4-2 = SO4-2 - -llnl_gamma 4 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -217.4 kcal/mol - -Vm 8.0 2.3 -46.04 6.245 3.82 0 0 0 0 1 # APP14 - -Sc+3 = Sc+3 - -llnl_gamma 9 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -146.8 kcal/mol - -Vm -2.1109 -12.9294 10.817 -2.2444 2.5003 0 0 0 0 0 # SSW+97 - -SiO2 = SiO2 - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -209.775 kcal/mol - -Vm 1.9 1.7 20 -2.7 0.12910 0 0 0 0 0 # SHS89 - -Sm+3 = Sm+3 - -llnl_gamma 9 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -165.2 kcal/mol - -Vm -3.2065 -15.6108 11.8857 -2.1337 2.2955 0 0 0 0 0 # SH88 - -Th+4 = Th+4 - -llnl_gamma 11 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -183.8 kcal/mol - -Vm -4.2886 -18.25 12.9154 -2.0244 3.70930 0 0 0 0 0 # SSW+97 - -Ti(OH)4 = Ti(OH)4 - -llnl_gamma 3 - log_k 0 -# deltafH -0 kcal/mol - -Vm 7.366874 10.21009 1.152964 -3.201004 0.01498566 0 0 0 0 0 # Ste01 - -UO2+2 = UO2+2 - -llnl_gamma 4.5 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -1019 kJ/mol - -Vm 3.0256 -4.1084 15.3326 -2.6091 1.40990 0 0 0 0 0 # SSW+97 - -Zn+2 = Zn+2 - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol -# deltafH -36.66 kcal/mol - -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 # APP14 - -#------------------- -# 40 Redox couples -#------------------- - -2H2O = O2 + 4H+ + 4e- - -CO2_llnl_gamma - log_k -85.9951 - -delta_H 559.543 kJ/mol -# deltafH -2.9 kcal/mol - -analytic 38.0229 7.99407e-3 -2.7655e4 -1.4506e1 199838.45 -# Range 0-350 - -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 -# Extrapol supcrt92 -# Ref SHS89 - -SO4-2 + H+ = HS- + 2 O2 - -llnl_gamma 3.5 - log_k -138.3169 - -delta_H 869.226 kJ/mol -# deltafH -3.85 kcal/mol - -analytic 2.6251e1 3.9525e-2 -4.5443e4 -1.1107e1 3.1843e5 -# Range 0-350 - -Vm 5.0119 4.9799 3.4765 -2.9849 1.44100 -# Extrapol supcrt92 -# Ref SH88 - -.5 O2 + 2 HS- = S2-2 + H2O - -llnl_gamma 4.0 - log_k 33.2673 -# deltafH -0 kcal/mol - -analytic 0.21730e2 -0.12307e-2 0.10098e5 -0.88813e1 0.15757e3 - -mass_balance S(-2)2 -# Range 0-350 - -Vm 5.5797 5.8426 3.4536 -3.0205 3.10830 -# Extrapol supcrt92 -# Ref SH88 - -2 H+ + 2 SO3-2 = S2O3-2 + O2 + H2O - -llnl_gamma 4.0 - log_k -40.2906 -# deltafH -0 kcal/mol - -analytic 0.77679e2 0.65761e-1 -0.15438e5 -0.34651e2 -0.24092e3 -# Range 0-350 - -Vm 6.6685 12.4951 -7.7281 -3.2955 2.96940 -# Extrapol supcrt92 -# Ref SH88 - -H+ + HCO3- + H2O = CH4 + 2 O2 - -llnl_gamma 3.0 - log_k -144.1412 - -delta_H 863.599 kJ/mol -# deltafH -21.01 kcal/mol - -analytic -0.41698e2 0.36584e-1 -0.40675e5 0.93479e1 -0.63468e3 -# Range 0-350 - -Vm 6.7617 8.7279 2.3212 -3.1397 -0.31790 -# Extrapol supcrt92 -# Ref SH90 - -2 H+ + 2 HCO3- + H2O = C2H6 + 3.5 O2 - -llnl_gamma 3.0 - log_k -228.6072 -# deltafH -0 kcal/mol - #analytic -0.10777e2 0.72105e-1 -0.67489e5 -0.13915e2 -0.10531e4 - -analytic -491.3 1.148 -10004 0 0 -8.06e-4 # !!! Using CHNOSZ, discrepant with above expression unless the first term is -0.10777e2 instead of 0.10777e2 -# Range 0-350 - -Vm 8.75 13.1051 1.6258 -3.3207 -0.06270 -# Extrapol supcrt92 -# Ref SH90 - -2 H+ + 2 HCO3- = C2H4 + 3 O2 - -llnl_gamma 3.0 - log_k -254.5034 - -delta_H 1446.6 kJ/mol -# deltafH 24.65 kcal/mol - #analytic -0.30329e2 0.71187e-1 -0.73140e5 - -analytic 6e-2 3.60e-2 -7.17e4 -# Range 0-350 - -Vm 7.856 12.6391 -1.8737 -3.3014 -0.4 -# Extrapol supcrt92 -# Ref SH90 - -HCO3- + H+ = CO + H2O + 0.5 O2 - -llnl_gamma 3.0 - log_k -41.7002 - -delta_H 277.069 kJ/mol -# deltafH -28.91 kcal/mol - -analytic 1.0028e2 4.6877e-2 -1.8062e4 -4.0263e1 3.8031e5 -# Range 0-350 - -Vm 6.2373 7.4498 2.8184 -3.0869 -0.37150 -# Extrapol supcrt92 -# Ref SM93 - -Cl- + 0.5 O2 = ClO- - -llnl_gamma 4.0 - log_k -15.1014 - -delta_H 66.0361 kJ/mol -# deltafH -25.6 kcal/mol - -analytic 6.1314e1 3.4812e-3 -6.0952e3 -2.3043e1 -9.5128e1 -# Range 0-350 - -Vm 2.3599 -2.0164 6.5356 -2.6955 1.47670 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -O2 + Cl- = ClO2- - -llnl_gamma 4.0 - log_k -23.108 - -delta_H 112.688 kJ/mol -# deltafH -15.9 kcal/mol - -analytic 3.3638e0 -6.1675e-3 -4.9726e3 -2.0467e0 -2.5769e5 -# Range 0-350 - -Vm 5.2163 4.958 3.7949 -2.9839 1.2637 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -1.5 O2 + Cl- = ClO3- - -llnl_gamma 3.5 - log_k -17.2608 - -delta_H 81.3077 kJ/mol -# deltafH -24.85 kcal/mol - -analytic 2.8852e1 -4.8281e-3 -4.6779e3 -1.0772e1 -2.0783e5 -# Range 0-350 - -Vm 7.1665 9.7172 1.9307 -3.1807 1.0418 -# Extrapol supcrt92 -# Ref SH88 - -2 O2 + Cl- = ClO4- - -llnl_gamma 3.5 - log_k -15.7091 - -delta_H 62.0194 kJ/mol -# deltafH -30.91 kcal/mol - -analytic 7.0280e1 -6.8927e-5 -5.5690e3 -2.6446e1 -1.6596e5 -# Range 0-350 - -Vm 8.1411 15.5654 -7.8077 -3.4224 0.9699 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -H+ + Co+2 + 0.25 O2 = Co+3 + 0.5 H2O - -llnl_gamma 5.0 - log_k -11.4845 - -delta_H 10.3198 kJ/mol -# deltafH 22 kcal/mol - -analytic -2.2827e1 -1.2222e-2 -7.2117e2 7.0306 -1.1247e1 -# Range 0-350 - -Vm -2.8678 -14.7777 11.5439 -2.1680 2.6901 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -4 H+ + CrO4-2 = Cr+2 + 2 H2O + O2 - -llnl_gamma 4.5 - log_k -21.6373 - -delta_H 153.829 kJ/mol -# deltafH -34.3 kcal/mol - -analytic 6.9003e1 6.2884e-2 -6.9847e3 -3.4720e1 -1.0901e2 -# Range 0-350 - -Vm -0.8036 -9.74 9.5688 -2.3762 1.4287 # SSW+97 -# Extrapol supcrt92, 64cri/cob -# Ref SSW+97, 76del/hal differ by 2 log K at 0C, 0.7 log K at 300C - -5 H+ + CrO4-2 = Cr+3 + 2.5 H2O + 0.75 O2 - -llnl_gamma 9.0 - log_k 8.3842 - -delta_H -81.0336 kJ/mol -# deltafH -57 kcal/mol - -analytic 5.1963e1 6.0932e-2 5.4256e3 -3.2290e1 8.4645e1 -# Range 0-350 - -Vm -2.7824 -14.5709 11.4661 -2.1765 2.7403 -# Extrapol supcrt92, 64cri/cob -# Ref SSW+97, 76del/hal differ by 1.5 log K at 0C, 0.8 log K at 300C - -Cu+2 + 0.5 H2O = Cu+ + H+ + 0.25 O2 - -llnl_gamma 4.0 - log_k -18.7704 - -delta_H 145.877 kJ/mol -# deltafH 17.132 kcal/mol - -analytic 3.7909e1 1.3731e-2 -8.1506e3 -1.3508e1 -1.2719e2 -# Range 0-350 - -Vm 0.807 -5.804 8.0165 -2.5390 0.40460 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -Eu+3 + 0.5 H2O = Eu+2 + H+ + 0.25 O2 - -llnl_gamma 4.5 - log_k -27.5115 - -delta_H 217.708 kJ/mol -# deltafH -126.1 kcal/mol - -analytic 3.0300e1 1.4126e-2 -1.2319e4 -9.0585e0 1.5289e5 -# Range 0-350 - -Vm 0.0407 -7.6776 8.7578 -2.4615 1.0929 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -H+ + Fe+2 + 0.25 O2 = Fe+3 + 0.5 H2O - -llnl_gamma 9.0 - log_k 8.4899 - -delta_H -97.209 kJ/mol -# deltafH -11.85 kcal/mol - -analytic -1.7808e1 -1.1753e-2 4.7609e3 5.5866 7.4295e1 -# Range 0-350 - -Vm -2.4256 -13.6961 11.1141 -2.2127 2.58120 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -H2O = H2 + 0.5 O2 - -CO2_llnl_gamma - log_k -46.1066 - -delta_H 275.588 kJ/mol -# deltafH -1 kcal/mol - -analytic 6.6835e1 1.7172e-2 -1.8849e4 -2.4092e1 4.2501e5 -# Range 0-350 - -Vm 5.1427 4.7758 3.8729 -2.9764 -0.209 -# Extrapol supcrt92 -# Ref SHS89 - -SO4-2 + H+ + 0.5 O2 = HSO5- - -llnl_gamma 4.0 - log_k -17.2865 - -delta_H 140.038 kJ/mol -# deltafH -185.38 kcal/mol - -analytic 5.9944e1 3.0904e-2 -7.7494e3 -2.4420e1 -1.2094e2 -# Range 0-350 - -Vm 8.9391 14.043 0.2349 -3.3594 0.86110 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -Mn+2 + H+ + 0.25 O2 = Mn+3 + 0.5 H2O - -llnl_gamma 5.0 - log_k -4.0811 - -delta_H -65.2892 kJ/mol -# deltafH -34.895 kcal/mol - -analytic 3.8873e1 1.7458e-2 2.0757e3 -2.2274e1 3.2378e1 -# Range 0-350 - -Vm -2.932 -14.934 11.6041 -2.1615 2.70250 -# Extrapol supcrt92, 64cri/cob -# Ref SSW+97, 76mac match - -2 H2O + O2 + Mn+2 = MnO4-2 + 4 H+ - -llnl_gamma 4.0 - log_k -32.4146 - -delta_H 151.703 kJ/mol -# deltafH -156 kcal/mol - -analytic -1.0407e1 -4.6464e-2 -1.0515e4 1.0943e1 -1.6408e2 -# Range 0-350 - -Vm 5.6596 6.0368 3.3786 -3.0285 2.98030 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -2 NH3 + 1.5 O2 = N2 + 3 H2O - -llnl_gamma 3.0 - log_k 116.4609 - -delta_H -687.08 kJ/mol -# deltafH -2.495 kcal/mol - -analytic -8.2621e1 -1.4671e-2 4.0068e4 2.9090e1 -2.5924e5 -# Range 0-350 - -Vm 6.2046 7.3685 2.8539 -3.0836 -0.34680 -# Extrapol supcrt92 -# Ref SHS89 - -1.5 O2 + NH3 = NO2- + H+ + H2O - -llnl_gamma 3.0 - log_k +46.8653 - -delta_H -290.901 kJ/mol -# deltafH -25 kcal/mol - -analytic -1.7011e1 -3.3459e-2 1.3999e4 1.1078e1 -4.8255e4 -# Range 0-350 - -Vm 5.5864 5.859 3.4472 -3.0212 1.18470 -# Extrapol supcrt92 -# Ref SH88 - -2 O2 + NH3 = NO3- + H+ + H2O - -llnl_gamma 3.0 - log_k 62.1001 - -delta_H -387.045 kJ/mol -# deltafH -49.429 kcal/mol - -analytic -3.9468e1 -3.9697e-2 2.0614e4 1.8872e1 -2.1917e5 -# Range 0-350 - -Vm 7.3161 6.7824 -4.6838 -3.0594 1.09770 -# Extrapol supcrt92 -# Ref SH88 - -2 H+ + 2 SO3-2 = S2O4-2 + .5 O2 + H2O - -llnl_gamma 5.0 - log_k -25.2076 -# deltafH -0 kcal/mol - -analytic -2.3172e2 2.0393e-3 -7.1011 8.3239e1 9.4155e-1 -# Range 0-350 - -Vm 6.6784 8.528 2.3917 -3.1314 2.87720 -# Extrapol supcrt92 -# Ref SSW+97 - -2 SO3-2 + .5 O2 + 2 H+ = S2O6-2 + H2O - -llnl_gamma 4.0 - log_k 41.8289 -# deltafH -0 kcal/mol - -analytic 0.14458e3 0.61449e-1 0.71877e4 -0.58657e2 0.11211e3 -# Range 0-350 - -Vm 8.2257 12.3054 0.9087 -3.2876 2.75870 -# Extrapol supcrt92 -# Ref SSW+97 - -2 SO3-2 + 1.5 O2 + 2 H+ = S2O8-2 + H2O - -llnl_gamma 4.0 - log_k 70.7489 -# deltafH -0 kcal/mol - -analytic 0.18394e3 0.60414e-1 0.13864e5 -0.71804e2 0.21628e3 -# Range 0-350 - -Vm 13.3622 24.8454 -4.0153 -3.8061 2.32810 -# Extrapol supcrt92 -# Ref SH88 - -O2 + H+ + 3 HS- = S3-2 + 2 H2O - -llnl_gamma 4.0 - log_k 79.3915 -# deltafH -0 kcal/mol - -analytic -0.51626e2 0.70208e-2 0.31797e5 0.11927e2 -0.64249e6 - -mass_balance S(-2)3 -# Range 0-350 - -Vm 6.7661 8.7396 2.315 -3.1403 2.97490 -# Extrapol supcrt92 -# Ref SH88 - -3 SO3-2 + 4 H+ = S3O6-2 + .5 O2 + 2 H2O - -llnl_gamma 4.0 - log_k -6.2316 -# deltafH -0 kcal/mol - -analytic 0.23664e3 0.12702 -0.10110e5 -0.99715e2 -0.15783e3 -# Range 0-350 - -Vm 8.4155 12.7691 0.7268 -3.3068 2.71310 -# Extrapol supcrt92 -# Ref SSW+97 - -1.5 O2 + 2 H+ + 4 HS- = S4-2 + 3 H2O - -llnl_gamma 4.0 - log_k 125.2958 -# deltafH -0 kcal/mol - -analytic 0.20875e3 0.58133e-1 0.33278e5 -0.85833e2 0.51921e3 - -mass_balance S(-2)4 -# Range 0-350 - -Vm 7.9381 11.6012 1.1902 -3.2586 2.83900 -# Extrapol supcrt92 -# Ref SH88 - -4 SO3-2 + 6 H+ = S4O6-2 + 1.5 O2 + 3 H2O - -llnl_gamma 4.0 - log_k -38.3859 -# deltafH -0 kcal/mol - -analytic 0.32239e3 0.19555 -0.23617e5 -0.13729e3 -0.36862e3 -# Range 0-350 - -Vm 10.2672 17.2902 -1.0502 -3.4937 2.28050 -# Extrapol supcrt92 -# Ref SSW+97 - -2 O2 + 3 H+ + 5 HS- = S5-2 + 4 H2O - -llnl_gamma 4.0 - log_k 170.9802 -# deltafH -0 kcal/mol - -analytic 0.30329e3 0.88033e-1 0.44739e5 -0.12471e3 0.69803e3 - -mass_balance S(-2)5 -# Range 0-350 - -Vm 9.1107 14.4645 0.0649 -3.3770 2.70510 -# Extrapol supcrt92 -# Ref SH88 - -5 SO3-2 + 8 H+ = S5O6-2 + 2.5 O2 + 4 H2O - -llnl_gamma 4.0 - log_k -99.4206 -# deltafH -0 kcal/mol - -analytic 0.42074e3 0.25833 -0.43878e5 -0.18178e3 -0.68480e3 -# Range 0-350 - -Vm 8.8725 13.8806 0.2986 -3.3527 2.60760 -# Extrapol supcrt92 -# Ref SSW+97 - -H+ + HCO3- + HS- + NH3 = SCN- + 3 H2O - -llnl_gamma 3.5 - log_k 3.0070 -# deltafH -0 kcal/mol - -analytic 0.16539e3 0.49623e-1 -0.44624e4 -0.65544e2 -0.69680e2 -# Range 0-350 - -Vm 7.0244 9.3687 2.0708 -3.1662 1.10730 -# Extrapol supcrt92, 64cri/cob -# Ref SSW+97, 92gre/fug match - -SO4-2 = SO3-2 + 0.5 O2 - -llnl_gamma 4.5 - log_k -46.6244 - -delta_H 267.985 kJ/mol -# deltafH -151.9 kcal/mol - -analytic -1.3771e1 6.5102e-4 -1.3330e4 4.7164 -2.0800e2 -# Range 0-350 - -Vm 2.4632 -1.7691 6.4494 -2.7058 3.321 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -Sm+3 + 0.5 H2O = Sm+2 + H+ + 0.25 O2 - -llnl_gamma 4.5 - log_k -47.9624 - -delta_H 326.911 kJ/mol -# deltafH -120.5 kcal/mol - -analytic -1.0217e1 7.7548e-3 -1.6285e4 5.4711 9.1931e4 -# Range 0-350 - -Vm -0.0353 -7.8592 8.8194 -2.454 1.1512 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -UO2+2 + H+ = U+3 + 0.75 O2 + 0.5 H2O - -llnl_gamma 5.0 - log_k -64.8028 - -delta_H 377.881 kJ/mol -# deltafH -489.1 kJ/mol - -analytic 2.5133e1 6.4088e-3 -2.2542e4 -8.1423 3.4793e5 -# Range 0-350 - -Vm -2.8438 -14.722 11.528 -2.1703 2.27520 -# Extrapol supcrt92, 64cri/cob -# Ref SSW+97, 92gre/fug match - -2 H+ + UO2+2 = U+4 + H2O + 0.5 O2 - -llnl_gamma 5.5 - log_k -33.9491 - -delta_H 135.895 kJ/mol -# deltafH -591.2 kJ/mol - -analytic 4.4837e1 1.0129e-2 -1.1787e4 -1.9194e1 4.6436e5 -# Range 0-350 - -Vm -4.2836 -18.2319 12.8955 -2.0252 3.68350 # SSW+97 -# Extrapol supcrt92, 64cri/cob -# Ref SSW+97, 92gre/fug match - -UO2+2 + 0.5 H2O = UO2+ + H+ + 0.25 O2 - -llnl_gamma 4.0 - log_k -20.0169 - -delta_H 133.759 kJ/mol -# deltafH -1025.13 kJ/mol - -analytic 8.0480 9.5845e-3 -6.5994e3 -3.5515 -1.0298e2 -# Range 0-350 - -Vm 3.3767 0.4614 5.5725 -2.7980 0.63880 # SSW+97 -# Extrapol supcrt92, 64cri/cob -# Ref SSW+97, 92gre/fug match - -#--------------------------- -# 156 other aqueous species -#--------------------------- - -2 CH3COOH + Al+3 = Al(CH3COO)2+ + 2 H+ - -llnl_gamma 4.0 - log_k -5.595 - -delta_H -46.8566 kJ/mol -# deltafH -372.08 kcal/mol - -analytic -4.2528e1 2.1431e-3 3.1658e2 1.1585e1 5.8604e5 -# Range 0-350 - -Vm 8.9971 14.1844 0.1805 -3.3653 1.39180 -# Extrapol supcrt92 -# Ref SK93, differ by 2.2 log K at 0C, 1 log K at 300C - -2 H2O + Al+3 = AlO2- + 4 H+ - -llnl_gamma 4.0 - log_k -22.8833 - -delta_H 180.899 kJ/mol -# deltafH -222.079 kcal/mol - -analytic 1.0803e1 -3.4379e-3 -9.7391e3 0e0 0e0 -# Range 0-350 - -Vm 3.7221 3.9954 -1.5879 -2.9441 1.74180 -# Extrapol supcrt92 -# Ref SSW+97, 95pok/hel match - -H2O + Al+3 = AlOH+2 + H+ - -llnl_gamma 4.5 - log_k -4.9571 - -delta_H 49.798 kJ/mol -# deltafH -185.096 kcal/mol - -analytic -2.6224e-1 8.8816e-3 -1.8686e3 -4.3195e-1 -2.9158e1 -# Range 0-350 - -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # APP14, BH86 -# Extrapol supcrt92 -# Ref SSW+97, 95pok/hel match - -B(OH)3 = BO2- + H+ + H2O - -llnl_gamma 4.0 - log_k -9.2449 - -delta_H 16.3302 kJ/mol -# deltafH -184.6 kcal/mol - -analytic -1.0500e2 -3.3447e-2 1.4706e3 4.0724e1 2.2978e1 -# Range 0-350 - -Vm -2.2428 -6.2065 -6.3216 -2.5224 1.75950 -# Extrapol supcrt92 -# Ref SH88 - -HCO3- + H+ = CO2 + H2O - -CO2_llnl_gamma - log_k 6.3447 - -delta_H -9.7027 kJ/mol -# deltafH -98.9 kcal/mol - -analytic -1.0534e1 2.1746e-2 2.5216e3 7.9125e-1 3.9351e1 -# Range 0-350 - -Vm 6.2466 7.4711 2.8136 -3.0879 -0.1934 -# Extrapol supcrt92 -# Ref SSW01, SHS89 - -HCO3- = CO3-2 + H+ - -llnl_gamma 4.5 - log_k -10.3288 - -delta_H 14.6984 kJ/mol -# deltafH -161.385 kcal/mol - -analytic -6.9958e1 -3.3526e-2 -7.0846e1 2.8224e1 -1.0849 -# Range 0-350 - -Vm 2.8524 -3.9844 6.4142 -2.6143 3.39140 -# Extrapol supcrt92 -# Ref SH88 - -NH3 + HCO3- = CN- + 2 H2O + 0.5 O2 - -llnl_gamma 3.0 - log_k -56.0505 - -delta_H 344.151 kJ/mol -# deltafH 36 kcal/mol - -analytic -1.1174e1 3.8167e-3 -1.7063e4 4.5349e0 -2.6625e2 -# Range 0-350 - -Vm 5.4714 5.5813 3.5497 -3.0096 1.29000 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -HCO3- + H+ = HCOOH + 0.5 O2 - -llnl_gamma 3.0 # EQ3/6 data0.sup - log_k -39.0524 - -analytic -16.6 0.041 -10000 0 0 -1.205e-5 -# Range 0-350 - -Vm 6.3957 7.7713 2.8318 -3.1002 -0.33 -# Extrapol supcrt92 -# Ref Sho95 - -HCOOH = HCOO- + H+ - -llnl_gamma 3.5 # EQ3/6 data0.sup - log_k -3.752994 - -analytic -6.456 0.01694 0 0 0 -2.71e-5 -# Range 0-350 - -Vm 5.7842 4.7242 7.363 -2.9742 1.3003 -# Extrapol supcrt92 -# Ref Sho95 - -2 HCO3- + 2 H+ = CH3COOH + 2 O2 - -llnl_gamma 3.0 # EQ3/6 data0.sup - log_k -141.99219 - -analytic -6.037 0.0104 -42362 0 0 3.604e-5 -# Range 0-350 - -Vm 11.6198 5.218 2.5088 -2.9946 -0.15 -# Extrapol supcrt92 -# Ref Sho95 - -CH3COOH = CH3COO- + H+ - -llnl_gamma 4.5 - log_k -4.7572 -# deltafH -0 kcal/mol - -analytic -0.96597e2 -0.34535e-1 0.19753e4 0.38593e2 0.30850e2 -# Range 0-350 - -Vm 7.7525 8.6996 7.5825 -3.1385 1.31820 -# Extrapol supcrt92 -# Ref Sho95 - -2 NH3 + HCO3- + H+ = CO(NH2)2 + 2 H2O - -llnl_gamma 3.0 # EQ3/6 data0.sup - log_k 6.631821 - -analytic 15.98 -4.41e-2 0 0 0 4.25e-5 -# Range 0-350 - -Vm 7.7158 7.3031 10.9353 -3.0808 -0.3006 -# Extrapol supcrt92 -# Ref SM93 - -3 H+ + 3 HCO3- + H2O = C3H8 + 5 O2 - -llnl_gamma 3.0 # thermo.com.V8.R6+.tdat - log_k -363.088 - -analytic -8.04e2 1.877 0 0 0 -1.33e-3 -# Range 0-350 - -Vm 10.768 17.6785 -0.5878 -3.5097 -0.165 -# Extrapol supcrt92 -# Ref SH90 - -H+ + HCO3- + H2O = CH3OH + 1.5 O2 - -llnl_gamma 3.0 # EQ3/6 data0.sup - log_k -117.9046 - -analytic -262.5446137 6.159125942e-1 0 0 0 -4.375362728e-4 -# Range 0-350 - -Vm 6.9383 5.5146 11.4018 -3.0069 -0.14760 -# Extrapol supcrt92 -# Ref SH90 - -H2O + 2 HCO3- + 2 H+ = CH3CH2OH + 3 O2 - -llnl_gamma 3.0 # EQ3/6 data0.sup - log_k -224.1415 - -analytic -423.8 0.989 -10003 0 0 -6.93e-4 -# Range 0-350 - -Vm 9.2333 9.9581 12.1445 -3.1906 -0.2037 -# Extrapol supcrt92 -# Ref SH90 - -HCO3- + H+ = CH2O + O2 - -llnl_gamma 3.0 # EQ3/6 data0.sup - log_k -86.57248 - -analytic -17.3 0.0404 -24072 0 0 -6.57e-6 -# Range 0-350 - -Vm 5.3113 5.3139 3.3901 -2.9986 -0.3984 -# Extrapol supcrt92 -# Ref SS93 - -2 CH3COOH + Ca+2 = Ca(CH3COO)2 + 2 H+ - -llnl_gamma 3.0 - log_k -7.3814 - -delta_H -2.7196 kJ/mol -# deltafH -362.65 kcal/mol - -analytic -1.0320e1 4.0012e-3 -3.6281e3 2.4421 7.0175e5 -# Range 0-350 - -Vm 12.9911 23.9379 -3.6556 -3.7685 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -Ca+2 + CH3COOH = CaCH3COO+ + H+ - -llnl_gamma 4.0 - log_k -3.8263 - -delta_H 1.17152 kJ/mol -# deltafH -245.62 kcal/mol - -analytic -8.8826 3.1672e-3 -1.0764e3 2.0526 2.3599e5 -# Range 0-350 - -Vm 5.9002 6.6232 3.1505 -3.0527 0.36360 -# Extrapol supcrt92 -# Ref SK93 - -HCO3- + Ca+2 = CaCO3 + H+ - -llnl_gamma 3.0 - log_k -7.0017 - -delta_H 30.5767 kJ/mol -# deltafH -287.39 kcal/mol - -analytic 2.3045e2 5.5350e-2 -8.5056e3 -9.1096e1 -1.3279e2 -# Range 0-350 - -Vm -0.3907 -8.7325 9.1753 -2.4179 -0.038 -# Extrapol supcrt92 -# Ref SSH97 - -Cl- + Ca+2 = CaCl+ - -llnl_gamma 4.0 - log_k -0.6956 - -delta_H 2.02087 kJ/mol -# deltafH -169.25 kcal/mol - -analytic 8.1498e1 3.8387e-2 -1.3763e3 -3.5968e1 -2.1501e1 -# Range 0-350 - -Vm 2.7148 -1.1497 6.1949 -2.7314 0.48620 -# Extrapol supcrt92 -# Ref SSH97 differ by 0.3 log K at 0C, 1.2 log K at 300C - -2 Cl- + Ca+2 = CaCl2 - -llnl_gamma 3.0 - log_k -0.6436 - -delta_H -5.8325 kJ/mol -# deltafH -211.06 kcal/mol - -analytic 1.8178e2 7.6910e-2 -3.1088e3 -7.8760e1 -4.8563e1 -# Range 0-350 - -Vm 6.2187 7.4058 2.8322 -3.0851 -0.038 -# Extrapol supcrt92 -# Ref SSH97 - -SO4-2 + Ca+2 = CaSO4 - -llnl_gamma 3.0 - log_k 2.1111 - -delta_H 5.4392 kJ/mol -# deltafH -345.9 kcal/mol - -analytic 2.8618e2 8.4084e-2 -7.6880e3 -1.1449e2 -1.2005e2 -# Range 0-350 - -Vm 2.7910 -.9666 6.1300 -2.7390 -.0010 # phreeqc.dat, SSH97 -# Extrapol supcrt92 -# Ref SSH97 - -2 CH3COOH + Co+2 = Co(CH3COO)2 + 2 H+ - -llnl_gamma 3.0 - log_k -7.1468 - -delta_H -22.4262 kJ/mol -# deltafH -251.46 kcal/mol - -analytic -2.0661e1 2.9014e-3 -2.2146e3 5.1702 6.4968e5 -# Range 0-350 - -Vm 11.9141 21.312 -2.6321 -3.6599 3.49629 -# Extrapol supcrt92 -# Ref SK93 - -3 CH3COOH + Co+2 = Co(CH3COO)3- + 3 H+ - -llnl_gamma 4.0 - log_k -11.281 - -delta_H -48.2415 kJ/mol -# deltafH -373.73 kcal/mol - -analytic 6.3384e1 -4.0669e-3 -1.4715e4 -1.9518e1 2.1524e6 -# Range 0-350 - -Vm 20.3474 41.8989 -10.7127 -4.5110 1.47140 -# Extrapol supcrt92 -# Ref SK93 - -Co+2 + CH3COOH = CoCH3COO+ + H+ - -llnl_gamma 4.0 - log_k -3.2985 - -delta_H -8.70272 kJ/mol -# deltafH -132.08 kcal/mol - -analytic -5.4858 1.9147e-3 -1.1292e3 9.0555e-1 2.8223e5 -# Range 0-350 - -Vm 5.0294 4.4992 3.9806 -2.9649 0.64720 -# Extrapol supcrt92 -# Ref SK93 - -Co+2 + Cl- = CoCl+ - -llnl_gamma 4.0 - log_k 0.1547 - -delta_H 1.71962 kJ/mol -# deltafH -53.422 kcal/mol - -analytic 1.5234e2 5.6958e-2 -3.3258e3 -6.3849e1 -5.1942e1 -# Range 0-350 - -Vm 1.8028 -3.3766 7.0702 -2.6394 0.71910 -# Extrapol supcrt92, 64cri/cob -# Ref SSW+97, 74nau/ryz match - -2 H+ + 2 CrO4-2 = Cr2O7-2 + H2O - -llnl_gamma 4.0 - log_k 14.5192 - -delta_H -13.8783 kJ/mol -# deltafH -356.2 kcal/mol - -analytic 1.3749e2 6.5773e-2 -7.9472e2 -5.6525e1 -1.2441e1 -# Range 0-350 - -Vm 12.4303 22.568 -3.1161 -3.7119 2.12160 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -2 CH3COOH + Cu+2 = Cu(CH3COO)2 + 2 H+ - -llnl_gamma 3.0 - log_k -5.8824 - -delta_H -25.899 kJ/mol -# deltafH -222.69 kcal/mol - -analytic -2.6689e1 1.8048e-3 -1.8244e3 7.7008 6.5408e5 -# Range 0-350 - -Vm 11.8801 21.2264 -2.5925 -3.6564 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -2 CH3COOH + Cu+ = Cu(CH3COO)2- + 2 H+ - -llnl_gamma 4.0 - log_k -9.2139 - -delta_H -19.5476 kJ/mol -# deltafH -219.74 kcal/mol - -analytic -3.2712e2 -5.9087e-2 1.1386e4 1.2017e2 1.7777e2 -# Range 0-350 - -Vm 15.0715 29.0205 -5.6592 -3.9786 1.06910 -# Extrapol supcrt92 -# Ref SK93 - -3 CH3COOH + Cu+2 = Cu(CH3COO)3- + 3 H+ - -llnl_gamma 4.0 - log_k -9.3788 - -delta_H -53.2205 kJ/mol -# deltafH -345.32 kcal/mol - -analytic 3.9475e1 -6.2867e-3 -1.3233e4 -1.0643e1 2.1121e6 -# Range 0-350 - -Vm 20.2654 41.7019 -10.6422 -4.5029 1.3408 -# Extrapol supcrt92 -# Ref SK93 - -Cu+ + CH3COOH = CuCH3COO + H+ - -llnl_gamma 3.0 - log_k -4.4274 - -delta_H -4.19237 kJ/mol -# deltafH -99.97 kcal/mol - -analytic 6.3784 -4.5464e-4 -1.9995e3 -2.8359 2.7224e5 -# Range 0-350 - -Vm 7.3009 10.0483 1.7946 -3.1943 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -Cu+2 + CH3COOH = CuCH3COO+ + H+ - -llnl_gamma 4.0 - log_k -2.5252 - -delta_H -11.3805 kJ/mol -# deltafH -103.12 kcal/mol - -analytic -1.4930e1 5.1278e-4 -3.4874e2 4.3605 2.3504e5 -# Range 0-350 - -Vm 4.9722 4.362 4.029 -2.9592 0.56810 -# Extrapol supcrt92 -# Ref SK93 - -2 CH3COOH + Eu+3 = Eu(CH3COO)2+ + 2 H+ - -llnl_gamma 4.0 - log_k -4.6912 - -delta_H -28.3257 kJ/mol -# deltafH -383.67 kcal/mol - -analytic -2.7589e1 1.5772e-3 -1.1008e3 7.9899 5.6652e5 -# Range 0-350 - -Vm 9.3029 14.9307 -0.1123 -3.3961 0.7384 -# Extrapol supcrt92 -# Ref SK93 - -3 CH3COOH + Eu+3 = Eu(CH3COO)3 + 3 H+ - -llnl_gamma 3.0 - log_k -7.9824 - -delta_H -47.3629 kJ/mol -# deltafH -504.32 kcal/mol - -analytic -3.7470e1 1.9276e-3 -1.0318e3 9.7078 7.4558e5 -# Range 0-350 - -Vm 16.6413 32.8512 -7.1605 -4.137 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -Eu+3 + CH3COOH = EuCH3COO+2 + H+ - -llnl_gamma 4.5 - log_k -1.9571 - -delta_H -14.5603 kJ/mol -# deltafH -264.28 kcal/mol - -analytic -1.5090e1 1.0352e-3 -6.4435e2 4.6225 3.1649e5 -# Range 0-350 - -Vm 2.75 -1.0666 6.169 -2.7348 1.5269 -# Extrapol supcrt92 -# Ref SK93 - -HCO3- + Eu+3 = EuCO3+ + H+ - -llnl_gamma 4.0 - log_k -2.4057 - -delta_H 90.7844 kJ/mol -# deltafH -287.9 kcal/mol # OBIGT: -311.27 kcal/mol HSS95 - -analytic 2.3548e2 5.3819e-2 -6.9908e3 -9.3137e1 -1.0915e2 -# Range 0-350 - -Vm -0.9842 -10.1779 9.7343 -2.3581 1.2465 -# Extrapol supcrt92 -# Ref HSS95 - -Eu+2 + Cl- = EuCl+ - -llnl_gamma 4.0 - log_k 0.3819 - -delta_H 8.50607 kJ/mol -# deltafH -164 kcal/mol - -analytic 6.8695e1 3.7619e-2 -1.0809e3 -3.0665e1 -1.6887e1 -# Range 0-350 - -Vm 5.1742 4.8499 3.8487 -2.9794 0.2557 -# Extrapol supcrt92 -# Ref HSS95 - -Eu+3 + Cl- = EuCl+2 - -llnl_gamma 4.5 - log_k 0.3086 - -delta_H 13.9453 kJ/mol -# deltafH -181.3 kcal/mol - -analytic 7.9275e1 3.7878e-2 -1.7895e3 -3.4041e1 -2.7947e1 -# Range 0-350 - -Vm -0.3777 -8.6968 9.1514 -2.4194 1.4671 -# Extrapol supcrt92 -# Ref HSS95 - -2 Cl- + Eu+3 = EuCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 18.6857 kJ/mol -# deltafH -220.1 kcal/mol # OBIGT: -204.6 kcal/mol HSS95 - -analytic 2.1758e2 8.0336e-2 -5.5499e3 -9.0087e1 -8.6665e1 -# Range 0-350 - -Vm 9.1152 14.474 0.0641 -3.3773 -0.03 -# Extrapol supcrt92 -# Ref HSS95 - -3 Cl- + Eu+3 = EuCl3 - -llnl_gamma 3.0 - log_k -0.4669 - -delta_H 11.2926 kJ/mol -# deltafH -261.8 kcal/mol - -analytic 4.2075e2 1.2890e-1 -1.1288e4 -1.7043e2 -1.7627e2 -# Range 0-350 - -Vm 6.2132 7.3881 2.8493 -3.0843 -0.03 -# Extrapol supcrt92 -# Ref HSS95 - -3 Cl- + Eu+2 = EuCl3- - -llnl_gamma 4.0 - log_k 2.0253 - -delta_H -3.76978 kJ/mol -# deltafH -246.8 kcal/mol - -analytic 1.1546e1 6.4683e-2 3.7299e3 -1.6672e1 5.8196e1 -# Range 0-350 - -Vm 13.946 26.2721 -4.579 -3.865 0.9527 -# Extrapol supcrt92 -# Ref HSS95 - -4 Cl- + Eu+3 = EuCl4- - -llnl_gamma 4.0 - log_k -0.8913 - -delta_H -9.90771 kJ/mol -# deltafH -306.8 kcal/mol - -analytic 4.8122e2 1.3081e-1 -1.2950e4 -1.9302e2 -2.0222e2 -# Range 0-350 - -Vm 10.9946 19.066 -1.7473 -3.5671 1.787 -# Extrapol supcrt92 -# Ref HSS95 - -4 Cl- + Eu+2 = EuCl4-2 - -llnl_gamma 4.0 - log_k 2.8470 - -delta_H -19.9493 kJ/mol -# deltafH -290.6 kcal/mol - -analytic -1.2842e2 5.0789e-2 9.8815e3 3.3565e1 1.5423e2 -# Range 0-350 - -Vm 19.473 39.7656 -9.8784 -4.4228 2.4755 -# Extrapol supcrt92 -# Ref HSS95 - -HPO4-2 + H+ + Eu+3 = EuH2PO4+2 - -llnl_gamma 4.5 - log_k 9.4484 - -delta_H -17.0916 kJ/mol -# deltafH -457.6 kcal/mol - -analytic 1.0873e2 6.3416e-2 2.7202e2 -4.8113e1 4.2122 -# Range 0-350 - -Vm 1.4946 -4.1236 7.3517 -2.6084 1.5372 -# Extrapol supcrt92 -# Ref HSS95 - -HCO3- + Eu+3 = EuHCO3+2 - -llnl_gamma 4.5 - log_k 1.6258 - -delta_H 8.77803 kJ/mol -# deltafH -307.5 kcal/mol - -analytic 3.9266e1 3.1608e-2 -9.8731e1 -1.8875e1 -1.5524 -# Range 0-350 - -Vm 0.4928 -6.572 8.3198 -2.5072 1.286 -# Extrapol supcrt92 -# Ref HSS95 - -NO3- + Eu+3 = EuNO3+2 - -llnl_gamma 4.5 - log_k 0.8745 - -delta_H -32.0955 kJ/mol -# deltafH -201.8 kcal/mol - -analytic 1.7398e1 2.5467e-2 2.2683e3 -1.2810e1 3.5389e1 -# Range 0-350 - -Vm 1.2198 -4.7951 7.6178 -2.5807 1.6556 -# Extrapol supcrt92 -# Ref HSS95 - -H2O + Eu+3 = EuO+ + 2 H+ - -llnl_gamma 4.0 - log_k -16.337 - -delta_H 110.947 kJ/mol -# deltafH -186.5 kcal/mol # OBIGT: -177.81 kcal/mol HSS95 - -analytic 1.8876e2 3.0194e-2 -1.3836e4 -6.7770e1 -2.1595e2 -# Range 0-350 - -Vm 2.7458 -1.0743 6.1663 -2.7345 0.4322 -# Extrapol supcrt92 -# Ref HSS95 - -2 H2O + Eu+3 = EuO2- + 4 H+ - -llnl_gamma 4.0 - log_k -34.5066 - -delta_H 281.307 kJ/mol -# deltafH -214.1 kcal/mol # OBIGT: -219.06 kcal/mol HSS95 - -analytic 7.5244e1 3.7089e-4 -1.3587e4 -2.3859e1 -4.6713e5 -# Range 0-350 - -Vm 4.8468 4.0541 4.1548 -2.9465 1.1424 -# Extrapol supcrt92 -# Ref HSS95 - -2 H2O + Eu+3 = EuO2H + 3 H+ - -llnl_gamma 3.0 - log_k -25.4173 - -delta_H 222.313 kJ/mol -# deltafH -228.2 kcal/mol - -analytic 3.6754e2 5.3868e-2 -2.4034e4 -1.3272e2 -3.7514e2 -# Range 0-350 - -Vm 4.8064 3.954 4.1968 -2.9424 -0.03 -# Extrapol supcrt92 -# Ref HSS95 - -H2O + Eu+3 = EuOH+2 + H+ - -llnl_gamma 4.5 - log_k -7.9075 - -delta_H 78.0065 kJ/mol -# deltafH -194.373 kcal/mol - -analytic 6.7691e1 1.2066e-2 -6.1871e3 -2.3617e1 -9.6563e1 -# Range 0-350 - -Vm 2.6569 -1.2969 6.2659 -2.7253 1.1815 -# Extrapol supcrt92 -# Ref HSS95 - -SO4-2 + Eu+3 = EuSO4+ - -llnl_gamma 4.0 - log_k 3.6430 - -delta_H 62.3416 kJ/mol -# deltafH -347.2 kcal/mol # OBIGT: -357.2 kcal/mol HSS95 - -analytic 3.0587e2 8.6208e-2 -9.0387e3 -1.2026e2 -1.4113e2 -# Range 0-350 - -Vm 1.4399 -4.2627 7.4184 -2.6027 0.779 -# Extrapol supcrt92 -# Ref HSS95 - -2 CH3COOH + Fe+2 = Fe(CH3COO)2 + 2 H+ - -llnl_gamma 3.0 - log_k -7.0295 - -delta_H -20.2924 kJ/mol -# deltafH -259.1 kcal/mol - -analytic -2.9862e1 1.3901e-3 -1.6908e3 8.6283 6.0125e5 -# Range 0-350 - -Vm 12.1698 21.937 -2.8791 -3.6858 -0.038 -# Extrapol supcrt92 -# Ref SSH97, SK93 - -Fe+2 + CH3COOH = FeCH3COO+ + H+ - -llnl_gamma 4.0 - log_k -3.4671 - -delta_H -3.80744 kJ/mol -# deltafH -139.06 kcal/mol - -analytic -1.3781e1 9.6253e-4 -7.5310e2 4.0135 2.3416e5 -# Range 0-350 - -Vm 5.2246 4.9785 3.7863 -2.9848 0.57560 -# Extrapol supcrt92 -# Ref SSH97, SK93 - -Fe+2 + Cl- = FeCl+ - -llnl_gamma 4.0 - log_k -0.1605 - -delta_H 3.02503 kJ/mol -# deltafH -61.26 kcal/mol - -analytic 8.2435e1 3.7755e-2 -1.4765e3 -3.5918e1 -2.3064e1 -# Range 0-350 - -Vm 2.1468 -2.5367 6.7401 -2.6741 0.7003 -# Extrapol supcrt92 -# Ref SSH97 - -Fe+3 + Cl- = FeCl+2 - -llnl_gamma 4.5 - log_k -0.8108 - -delta_H 36.6421 kJ/mol -# deltafH -180.018 kJ/mol - -analytic 1.6186e2 5.9436e-2 -5.1913e3 -6.5852e1 -8.1053e1 -# Range 0-350 - -Vm -0.7164 -9.5277 9.4878 -2.3851 0.17013 # SSH97 -# Extrapol supcrt92, 64cri/cob -# Ref SSH97, WEP+82 differ by 2.7 log K at 0C, 1.2 log K at 300C - -2 Cl- + Fe+2 = FeCl2 - -llnl_gamma 3.0 - log_k -2.4541 - -delta_H 6.46846 kJ/mol -# deltafH -100.37 kcal/mol - -analytic 1.9171e2 7.8070e-2 -4.1048e3 -8.2292e1 -6.4108e1 -# Range 0-350 - -Vm 5.5057 5.665 3.5164 -3.0131 -0.038 -# Extrapol supcrt92 -# Ref SSH97 differ by 7.2 log K at 0C, 3.2 log K at 300C !! flag - -H2O + Fe+2 = FeOH+ + H+ - -llnl_gamma 4.0 - log_k -9.5 - -analytic 1.706e-1 0 -2.883e3 -# Range 0-350 - -Vm -0.2561 -8.4039 9.0457 -2.4315 0.7003 -# Extrapol supcrt92 -# Ref SSW+97, Marion+03,08 match - -H2O + Fe+3 = FeOH+2 + H+ - -llnl_gamma 4.5 - log_k -2.19 -# deltafH -0 kcal/mol - -analytic 5.300 0 -2.272e3 -# Range 0-350 - -Vm -1.1562 -10.6009 9.9077 -2.3407 1.43820 -# Extrapol supcrt92 -# Ref SSW+97, Marion+08 match - -2 CH3COOH + Gd+3 = Gd(CH3COO)2+ + 2 H+ - -llnl_gamma 4.0 - log_k -4.9625 - -delta_H -22.3426 kJ/mol -# deltafH -401.74 kcal/mol - -analytic -4.3124e1 1.2995e-4 -4.3494e2 1.3677e1 5.1224e5 -# Range 0-350 - -Vm 9.4165 15.2134 -0.2342 -3.4078 0.6223 -# Extrapol supcrt92 -# Ref SK93 - -3 CH3COOH + Gd+3 = Gd(CH3COO)3 + 3 H+ - -llnl_gamma 3.0 - log_k -8.3489 - -delta_H -37.9907 kJ/mol -# deltafH -521.58 kcal/mol - -analytic -8.8296e1 -5.0939e-3 1.2268e3 2.8513e1 6.0745e5 -# Range 0-350 - -Vm 16.8116 33.2662 -7.3215 -4.1541 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -Gd+3 + CH3COOH = GdCH3COO+2 + H+ - -llnl_gamma 4.5 - log_k -2.1037 - -delta_H -11.7152 kJ/mol -# deltafH -283.1 kcal/mol - -analytic -1.4118e1 1.6660e-3 -7.5206e2 4.2614 3.1187e5 -# Range 0-350 - -Vm 2.8605 -0.7945 6.0567 -2.7461 1.4477 -# Extrapol supcrt92 -# Ref SK93 - -HCO3- + Gd+3 = GdCO3+ + H+ - -llnl_gamma 4.0 - log_k -2.479 - -delta_H 89.9476 kJ/mol -# deltafH -307.6 kcal/mol # OBIGT: -330.22 kcal/mol HSS95 - -analytic 2.3628e2 5.4100e-2 -7.0746e3 -9.3413e1 -1.1046e2 -# Range 0-350 - -Vm -0.953 -10.1036 9.7095 -2.3612 1.1729 -# Extrapol supcrt92 -# Ref HSS95 - -Gd+3 + Cl- = GdCl+2 - -llnl_gamma 4.5 - log_k 0.3086 - -delta_H 14.7821 kJ/mol -# deltafH -200.6 kcal/mol - -analytic 8.0750e1 3.8524e-2 -1.8591e3 -3.4621e1 -2.9034e1 -# Range 0-350 - -Vm -0.263 -8.417 9.0425 -2.4309 1.4006 -# Extrapol supcrt92 -# Ref HSS95 - -2 Cl- + Gd+3 = GdCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 21.1961 kJ/mol -# deltafH -239 kcal/mol - -analytic 2.1754e2 8.0996e-2 -5.6121e3 -9.0067e1 -8.7635e1 -# Range 0-350 - -Vm 2.8492 -0.8272 6.0803 -2.7447 0.6305 -# Extrapol supcrt92 -# Ref HSS95 - -3 Cl- + Gd+3 = GdCl3 - -llnl_gamma 3.0 - log_k -0.4669 - -delta_H 15.895 kJ/mol -# deltafH -280.2 kcal/mol - -analytic 4.1398e2 1.2829e-1 -1.1230e4 -1.6770e2 -1.7535e2 -# Range 0-350 - -Vm 6.3836 7.8028 2.6888 -3.1015 -0.03 -# Extrapol supcrt92 -# Ref HSS95 - -4 Cl- + Gd+3 = GdCl4- - -llnl_gamma 4.0 - log_k -0.8913 - -delta_H -1.53971 kJ/mol -# deltafH -324.3 kcal/mol - -analytic 4.7684e2 1.3157e-1 -1.3068e4 -1.9118e2 -2.0405e2 -# Range 0-350 - -Vm 11.1317 19.3995 -1.8761 -3.5809 1.631 -# Extrapol supcrt92 -# Ref HSS95 - -HPO4-2 + H+ + Gd+3 = GdH2PO4+2 - -llnl_gamma 4.5 - log_k 9.4484 - -delta_H -14.9996 kJ/mol -# deltafH -476.6 kcal/mol - -analytic 1.1058e2 6.4124e-2 1.3451e2 -4.8758e1 2.0660 -# Range 0-350 - -Vm 1.6048 -3.8632 7.2686 -2.6192 1.4574 -# Extrapol supcrt92 -# Ref HSS95 - -HCO3- + Gd+3 = GdHCO3+2 - -llnl_gamma 4.5 - log_k 1.6991 - -delta_H 10.0332 kJ/mol -# deltafH -326.7 kcal/mol - -analytic 4.1973e1 3.2521e-2 -2.3475e2 -1.9864e1 -3.6757 -# Range 0-350 - -Vm 0.6026 -6.3043 8.2153 -2.5183 1.2048 -# Extrapol supcrt92 -# Ref HSS95 - -NO3- + Gd+3 = GdNO3+2 - -llnl_gamma 4.5 - log_k 0.4347 - -delta_H -25.8195 kJ/mol -# deltafH -219.8 kcal/mol - -analytic 2.0253e1 2.6372e-2 1.8785e3 -1.3723e1 2.9306e1 -# Range 0-350 - -Vm 1.3205 -4.5535 7.5323 -2.5907 1.5475 -# Extrapol supcrt92 -# Ref HSS95 - -H2O + Gd+3 = GdO+ + 2 H+ - -llnl_gamma 4.0 - log_k -16.337 - -delta_H 113.039 kJ/mol -# deltafH -205.5 kcal/mol # OBIGT: -196.63 kcal/mol HSS95 - -analytic 2.0599e2 3.2521e-2 -1.4547e4 -7.4048e1 -2.2705e2 -# Range 0-350 - -Vm 2.8425 -0.8409 6.0801 -2.7441 0.3539 -# Extrapol supcrt92 -# Ref HSS95 - -2 H2O + Gd+3 = GdO2- + 4 H+ - -llnl_gamma 4.0 - log_k -34.4333 - -delta_H 283.817 kJ/mol -# deltafH -233 kcal/mol # OBIGT: -237.73 kcal/mol HSS95 - -analytic 1.2067e2 6.6276e-3 -1.5531e4 -4.0448e1 -4.3587e5 -# Range 0-350 - -Vm 5.0344 4.5111 3.9769 -2.9654 1.0495 -1 -# Extrapol supcrt92 -# Ref HSS95 - -2 H2O + Gd+3 = GdO2H + 3 H+ - -llnl_gamma 3.0 - log_k -25.2707 - -delta_H 224.405 kJ/mol -# deltafH -247.2 kcal/mol - -analytic 3.6324e2 4.7938e-2 -2.4275e4 -1.2988e2 -3.7889e2 -# Range 0-350 - -Vm 5.0117 4.4582 3.9917 -2.9632 -0.03 -# Extrapol supcrt92 -# Ref HSS95 - -H2O + Gd+3 = GdOH+2 + H+ - -llnl_gamma 4.5 - log_k -7.9075 - -delta_H 79.9855 kJ/mol -# deltafH -213.4 kcal/mol # OBIGT: 212.9 kcal/mol HSS95 - -analytic 8.3265e1 1.4153e-2 -6.8229e3 -2.9301e1 -1.0649e2 -# Range 0-350 - -Vm 2.7389 -1.0936 6.1786 -2.7337 1.1 -# Extrapol supcrt92 -# Ref HSS95 - -SO4-2 + Gd+3 = GdSO4+ - -llnl_gamma 4.0 - log_k -3.687 - -delta_H 20.0832 kJ/mol -# deltafH -376.8 kcal/mol - -analytic 3.0783e2 8.6798e-2 -1.1246e4 -1.2109e2 -1.7557e2 - #analytic 3.18e2 7.5e-2 -1.12e4 -1.21e2 -1.76e2 -# Range 0-350 - -Vm 1.4776 -4.1705 7.3822 -2.6065 0.7287 -# Extrapol supcrt92 -# Ref HSS95 differ by 7 log K at 0C, 3.7 log K at 300C !! flag - -2 HPO4-2 + 2 H+ = H2P2O7-2 + H2O - -llnl_gamma 4.0 - log_k 12.0709 - -delta_H 19.7192 kJ/mol -# deltafH -544.6 kcal/mol - -analytic 1.4825e2 6.7021e-2 -2.8329e3 -5.9251e1 -4.4248e1 -# Range 0-350 - -Vm 9.0963 14.4299 0.076 -3.3754 2.62180 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -HPO4-2 + H+ = H2PO4- - -llnl_gamma 4.0 - log_k 7.2054 - -delta_H -4.20492 kJ/mol -# deltafH -309.82 kcal/mol - -analytic 8.2149e1 3.4077e-2 -1.0431e3 -3.2970e1 -1.6301e1 -# Range 0-350 - -Vm 6.4875 8.0594 2.5823 -3.1122 1.3003 -# Extrapol supcrt92 -# Ref SH88 - -HS- + H+ = H2S - -llnl_gamma 3.0 - log_k 6.9877 - -delta_H -21.5518 kJ/mol -# deltafH -9.001 kcal/mol - -analytic 3.9283e1 2.8727e-2 1.3477e3 -1.8331e1 2.1018e1 -# Range 0-350 - -Vm 7.81 2.96 -0.46 # phreeqc.dat -# Extrapol supcrt92 -# Ref SSW01, SHS89 - -3 H+ + 2 HPO4-2 = H3P2O7- + H2O - -llnl_gamma 4.0 - log_k 14.4165 - -delta_H 21.8112 kJ/mol -# deltafH -544.1 kcal/mol - -analytic 2.3157e2 1.0161e-1 -4.3723e3 -9.4050e1 -6.8295e1 -# Range 0-350 - -Vm 9.1292 14.5122 0.0398 -3.3788 0.8568 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -2 H+ + HPO4-2 = H3PO4 - -llnl_gamma 3.0 - log_k 9.3751 - -delta_H 3.74468 kJ/mol -# deltafH -307.92 kcal/mol - -analytic 1.8380e2 6.7320e-2 -3.7792e3 -7.3463e1 -5.9025e1 -# Range 0-350 - -Vm 8.2727 12.4182 0.8691 -3.2924 -0.22 -# Extrapol supcrt92 -# Ref SHS89 - -4 H+ + 2 HPO4-2 = H4P2O7 + H2O - -llnl_gamma 3.0 - log_k 15.9263 - -delta_H 29.7226 kJ/mol -# deltafH -2268.6 kJ/mol - -analytic 6.9026e2 2.4309e-1 -1.6165e4 -2.7989e2 -2.7475e2 -# Range 0-350 - -Vm 9.2975 14.9199 -0.113 -3.3957 -0.62920 -# Extrapol supcrt92, 69hel -# Ref SSW+97, WEP+82 - -2 H2O + Al+3 = HAlO2 + 3 H+ - -llnl_gamma 3.0 - log_k -16.4329 - -delta_H 144.704 kJ/mol -# deltafH -230.73 kcal/mol - -analytic 4.2012e1 1.9980e-2 -7.7847e3 -1.5470e1 -1.2149e2 -# Range 0-350 - -Vm 3.5338 0.8485 5.4132 -2.8140 -0.03 -# Extrapol supcrt92 -# Ref SSW+97, 95pok/hel - -H+ + CN- = HCN - -llnl_gamma 3.0 - log_k 9.2359 - -delta_H -43.5136 kJ/mol -# deltafH 25.6 kcal/mol - -analytic 1.0536e1 2.3105e-2 3.3038e3 -7.7786 5.1550e1 -# Range 0-350 - -Vm 8.0083 11.7705 1.1286 -3.2655 -0.1113 -# Extrapol supcrt92 -# Ref SM93 - -H+ + Cl- = HCl - -llnl_gamma 3.0 - log_k -0.67 -# deltafH -0 kcal/mol - -analytic 4.1893e2 1.1103e-1 -1.1784e4 -1.6697e2 -1.8400e2 -# Range 0-350 - -Vm 1.2547 -4.7177 7.6043 -2.5840 -0.7 -# Extrapol supcrt92, ? -# Ref MS97, 87rua/sew match - -H+ + CrO4-2 = HCrO4- - -llnl_gamma 4.0 - log_k 6.4944 - -delta_H 2.9288 kJ/mol -# deltafH -209.9 kcal/mol - -analytic 4.4944e1 3.2740e-2 1.8400e2 -1.9722e1 2.8578 -# Range 0-350 - -Vm 8.2211 12.2925 0.9174 -3.2871 0.923 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -NO2- + H+ = HNO2 - -llnl_gamma 3.0 - log_k 3.2206 - -delta_H -14.782 kJ/mol -# deltafH -119.382 kJ/mol - -analytic 1.9653 -1.1603e-4 0 0 1.1569e5 -# Range 0-350 - -Vm 5.9151 6.659 3.1378 -3.0542 -0.1507 -# Extrapol supcrt92, 69hel -# Ref SSW+97, WEP+82 match - -NO3- + H+ = HNO3 - -llnl_gamma 3.0 - log_k -1.3025 - -delta_H 16.8155 kJ/mol -# deltafH -45.41 kcal/mol - -analytic 9.9744e1 3.4866e-2 -3.0975e3 -4.0830e1 -4.8363e1 -# Range 0-350 - -Vm 7.1623 9.7063 1.9367 -3.1802 -0.3066 -# Extrapol supcrt92 -# Ref SSW+97, SHS89 - -2 HPO4-2 + H+ = HP2O7-3 + H2O - -llnl_gamma 4.0 - log_k 5.4498 - -delta_H 23.3326 kJ/mol -# deltafH -2274.99 kJ/mol - -analytic 3.9159e2 1.5438e-1 -8.7071e3 -1.6283e2 -1.3598e2 -# Range 0-350 - -Vm 8.3302 12.5558 0.8208 -3.2980 4.647 -# Extrapol supcrt92, 64cri/cob -# Ref SSW+97, WEP+82 differ by 0 log K at 0C, 4.7 log K at 300C - -SO3-2 + H+ = HSO3- - -llnl_gamma 4.0 - log_k 7.2054 - -delta_H 9.33032 kJ/mol -# deltafH -149.67 kcal/mol - -analytic 5.5899e1 3.3623e-2 -5.0120e2 -2.3040e1 -7.8373 -# Range 0-350 - -Vm 6.7014 8.5816 2.3771 -0.31338 1.1233 -# Extrapol supcrt92 -# Ref SH88 - -SO4-2 + H+ = HSO4- - -llnl_gamma 4.0 - log_k 1.9791 - -delta_H 20.5016 kJ/mol -# deltafH -212.5 kcal/mol - -analytic 4.9619e1 3.0368e-2 -1.1558e3 -2.1335e1 -1.8051e1 -# Range 0-350 - -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 # APP14 -# Extrapol supcrt92 -# Ref SH88 - -SiO2 + H2O = HSiO3- + H+ - -llnl_gamma 4.0 - log_k -9.9525 - -delta_H 25.991 kJ/mol -# deltafH -271.88 kcal/mol - -analytic 6.4211e1 -2.4872e-2 -1.2707e4 -1.4681e1 1.0853e6 -# Range 0-350 - -Vm 2.9735 -0.5158 5.9467 -2.7575 1.5511 -# Extrapol supcrt92 -# Ref SSH97 - -2 CH3COOH + K+ = K(CH3COO)2- + 2 H+ - -llnl_gamma 4.0 - log_k -10.2914 - -delta_H -1.79912 kJ/mol -# deltafH -292.9 kcal/mol - -analytic -2.3036e2 -4.6369e-2 7.0305e3 8.4997e1 1.0977e2 -# Range 0-350 - -Vm 17.8481 35.7984 -8.3193 -4.2588 0.7097 -# Extrapol supcrt92 -# Ref SK93 - -K+ + CH3COOH = KCH3COO + H+ - -llnl_gamma 3.0 - log_k -5.0211 - -delta_H 4.8116 kJ/mol -# deltafH -175.22 kcal/mol - -analytic -2.6676e-1 -3.2675e-3 -1.7143e3 -7.1907e-3 1.7726e5 -# Range 0-350 - -Vm 17.8481 35.7984 -8.3193 -4.2588 0.7097 -# Extrapol supcrt92 -# Ref SK93 - -K+ + Cl- = KCl - -llnl_gamma 3.0 - log_k -1.4946 - -delta_H 14.1963 kJ/mol -# deltafH -96.81 kcal/mol - -analytic 1.3650e2 3.8405e-2 -4.4014e3 -5.4421e1 -6.8721e1 -# Range 0-350 - -Vm 6.9932 9.297 2.0889 -3.1633 -0.038 -# Extrapol supcrt92 -# Ref SSH97 - -SO4-2 + K+ + H+ = KHSO4 - -llnl_gamma 3.0 - log_k 0.8136 - -delta_H 29.8319 kJ/mol -# deltafH -270.54 kcal/mol - -analytic 1.2620e2 5.7349e-2 -3.3670e3 -5.3003e1 -5.2576e1 -# Range 0-350 - -Vm 9.1226 14.4964 0.0453 -3.3782 -0.001 -# Extrapol supcrt92 -# Ref SSH97 - -SO4-2 + K+ = KSO4- - -llnl_gamma 4.0 - log_k 0.8796 - -delta_H 2.88696 kJ/mol -# deltafH -276.98 kcal/mol - -analytic 9.9073e1 3.7817e-2 -2.1628e3 -4.1297e1 -3.3779e1 -# Range 0-350 - -Vm 6.8 7.06 3.0 -2.07 1.1 0 0 0 0 1 # APP14 -# Extrapol supcrt92 -# Ref SSH97 - -2 CH3COOH + Li+ = Li(CH3COO)2- + 2 H+ - -llnl_gamma 4.0 - log_k -9.2674 - -delta_H -24.7609 kJ/mol -# deltafH -304.67 kcal/mol - -analytic -3.3702e2 -6.0849e-2 1.1952e4 1.2359e2 1.8659e2 -# Range 0-350 - -Vm 16.3412 32.1211 -6.8785 -4.1068 1.2422 -# Extrapol supcrt92 -# Ref SK93 - -Li+ + CH3COOH = LiCH3COO + H+ - -llnl_gamma 3.0 - log_k -4.4589 - -delta_H -6.64419 kJ/mol -# deltafH -184.24 kcal/mol - -analytic -3.8391 -7.3938e-4 -1.0829e3 3.4134e-1 2.1318e5 -# Range 0-350 - -Vm 8.388 12.6976 0.7639 -3.3038 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -Li+ + Cl- = LiCl - -llnl_gamma 3.0 - log_k -1.5115 - -delta_H 3.36812 kJ/mol -# deltafH -105.68 kcal/mol - -analytic 1.2484e2 4.1941e-2 -3.2439e3 -5.1708e1 -5.0655e1 -# Range 0-350 - -Vm 5.5837 5.8554 3.4416 -3.021 -0.038 -# Extrapol supcrt92 -# Ref SSH97 - -2 CH3COOH + Mg+2 = Mg(CH3COO)2 + 2 H+ - -llnl_gamma 3.0 - log_k -7.473 - -delta_H -23.8195 kJ/mol -# deltafH -349.26 kcal/mol - -analytic -4.3954e1 -3.1842e-4 -1.2033e3 1.3556e1 6.3058e5 -# Range 0-350 - -Vm 12.3982 22.4898 -3.0853 -3.7086 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -Mg+2 + CH3COOH = MgCH3COO+ + H+ - -llnl_gamma 4.0 - log_k -3.4781 - -delta_H -8.42239 kJ/mol -# deltafH -229.48 kcal/mol - -analytic -2.3548e1 -1.6071e-3 -4.2228e2 7.7009 2.5981e5 -# Range 0-350 - -Vm 5.4981 5.6424 3.5341 -3.0122 0.7483 -# Extrapol supcrt92 -# Ref SK93 - -Mg+2 + HCO3- = MgCO3 + H+ - -llnl_gamma 3.0 - log_k -7.3499 - -delta_H 23.8279 kJ/mol -# deltafH -270.57 kcal/mol - -analytic 2.3465e2 5.5538e-2 -8.3947e3 -9.3104e1 -1.3106e2 -# Range 0-350 - -Vm -0.7355 -9.5745 9.5062 -2.3831 -0.038 -# Extrapol supcrt92 -# Ref SSH97 - -Mg+2 + Cl- = MgCl+ - -llnl_gamma 4.0 - log_k -0.1349 - -delta_H -0.58576 kJ/mol -# deltafH -151.44 kcal/mol - -analytic 4.3363e1 3.2858e-2 1.1878e2 -2.1688e1 1.8403 -# Range 0-350 - -Vm 2.223 -2.3505 6.6669 -2.6818 0.84490 -# Extrapol supcrt92 -# Ref SSH97 - -SO4-2 + Mg+2 = MgSO4 - -llnl_gamma 3.0 - log_k 2.4117 - -delta_H 19.6051 kJ/mol -# deltafH -1355.96 kJ/mol - -analytic 1.7994e2 6.4715e-2 -4.7314e3 -7.3123e1 -8.0408e1 -# Range 0-350 - -Vm 2.4 -0.97 6.1 -2.74 # APP14 -# Extrapol supcrt92, 69hel -# Ref MS97, 82mar/smi match - -2 CH3COOH + Mn+2 = Mn(CH3COO)2 + 2 H+ - -llnl_gamma 3.0 - log_k -7.4547 - -delta_H -11.4893 kJ/mol -# deltafH -287.67 kcal/mol - -analytic -9.0558e-1 5.9656e-3 -4.3531e3 -1.1063 8.0323e5 -# Range 0-350 - -Vm 13.1542 24.3405 -3.8236 -3.7851 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -3 CH3COOH + Mn+2 = Mn(CH3COO)3- + 3 H+ - -llnl_gamma 4.0 - log_k -11.8747 - -delta_H -30.3591 kJ/mol -# deltafH -408.28 kcal/mol - -analytic -3.8531 -9.9140e-3 -1.2065e4 5.1424 2.0175e6 -# Range 0-350 - -Vm 21.6217 45.0124 -11.9409 -4.6397 1.15360 -# Extrapol supcrt92 -# Ref SK93 - -Mn+2 + CH3COOH = MnCH3COO+ + H+ - -llnl_gamma 4.0 - log_k -3.5404 - -delta_H -3.07942 kJ/mol -# deltafH -169.56 kcal/mol - -analytic -1.4061e1 1.8149e-3 -8.6438e2 4.0354 2.5831e5 -# Range 0-350 - -Vm 6.0776 7.057 2.9786 -3.0706 0.4555 -# Extrapol supcrt92 -# Ref SK93 - -Mn+2 + Cl- = MnCl+ - -llnl_gamma 4.0 - log_k 0.3013 - -delta_H 18.3134 kJ/mol -# deltafH -88.28 kcal/mol - -analytic 8.7072e1 4.0361e-2 -2.1786e3 -3.6966e1 -3.4022e1 -# Range 0-350 - -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 # APP14 -# Extrapol supcrt92 -# Ref SSH97 - -1.5 H2O + 1.25 O2 + Mn+2 = MnO4- + 3 H+ - -llnl_gamma 3.5 - log_k -20.2963 - -delta_H 123.112 kJ/mol -# deltafH -129.4 kcal/mol - -analytic 1.8544e1 -1.7618e-2 -6.7332e3 -3.3193 -2.4924e5 -# Range 0-350 - -Vm 7.8248 11.3277 1.2912 -3.2472 0.9248 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -SO4-2 + Mn+2 = MnSO4 - -llnl_gamma 3.0 - log_k 2.3529 - -delta_H 14.1168 kJ/mol -# deltafH -266.75 kcal/mol - -analytic 2.9448e2 8.5294e-2 -8.1366e3 -1.1729e2 -1.2705e2 -# Range 0-350 - -Vm -1.31 -1.83 62.3 -2.7 # APP14 -# Extrapol supcrt92 -# Ref SSH97 - -2 CH3COOH + NH3 = NH4(CH3COO)2- + H+ - -llnl_gamma 4.0 - log_k -0.1928 - -delta_H -56.735 kJ/mol -# deltafH -265.2 kcal/mol - -analytic 3.7137e1 -1.2242e-2 -8.4764e3 -8.4308 1.3883e6 -# Range 0-350 - -Vm 19.3685 39.509 -9.7736 -4.4122 0.6495 -# Extrapol supcrt92 -# Ref SK93 - -NH3 + H+ = NH4+ - -llnl_gamma 2.5 - log_k 9.2410 - -delta_H -51.9234 kJ/mol -# deltafH -31.85 kcal/mol - -analytic -1.4527e1 -5.0518e-3 3.0447e3 6.0865 4.7515e1 -# Range 0-350 - -Vm 3.8763 2.3448 8.5605 -2.8759 0.1502 -# Extrapol supcrt92 -# Ref SH88 - -NH3 + CH3COOH = NH4CH3COO - -llnl_gamma 3.0 - log_k 4.6964 - -delta_H -48.911 kJ/mol -# deltafH -147.23 kcal/mol - -analytic 1.4104e1 -4.3664e-3 -1.0746e3 -3.6999 4.1428e5 -# Range 0-350 - -Vm 11.2849 19.7719 -2.0187 -3.5963 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -2 CH3COOH + Na+ = Na(CH3COO)2- + 2 H+ - -llnl_gamma 4.0 - log_k -9.9989 - -delta_H -11.5771 kJ/mol -# deltafH -292.4 kcal/mol - -analytic -2.9232e2 -5.5708e-2 9.6601e3 1.0772e2 1.5082e2 -# Range 0-350 - -Vm 16.2062 31.7884 -6.7416 -4.0930 0.9633 -# Extrapol supcrt92 -# Ref SK93 - -Na+ + CH3COOH = NaCH3COO + H+ - -llnl_gamma 3.0 - log_k -4.8606 - -delta_H -0.029288 kJ/mol -# deltafH -173.54 kcal/mol - -analytic 6.4833 -1.8739e-3 -2.0902e3 -2.6121 2.3990e5 -# Range 0-350 - -Vm 8.3514 12.6125 0.7884 -3.3003 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -Na+ + Cl- = NaCl - -llnl_gamma 3.0 - log_k -0.777 - -delta_H 5.21326 kJ/mol -# deltafH -96.12 kcal/mol - -analytic 1.1398e2 3.6386e-2 -3.0847e3 -4.6571e1 -4.8167e1 -# Range 0-350 - -Vm 5.0364 4.5189 3.9669 -2.9658 -0.038 -# Extrapol supcrt92 -# Ref SSH97 - -Na+ + HCO3- = NaHCO3 - -llnl_gamma 3.0 - log_k 0.1541 - -delta_H -13.7741 kJ/mol -# deltafH -944.007 kJ/mol - -analytic -9.0668e1 -2.9866e-2 2.7947e3 3.6515e1 4.7489e1 -# Range 0-200 - -Vm 0.431 # APP14 -# Extrapol 69hel -# Ref WEP+82 - -SiO2 + Na+ + H2O = NaHSiO3 + H+ - -llnl_gamma 3.0 - log_k -8.304 - -delta_H 11.6524 kJ/mol -# deltafH -332.74 kcal/mol - -analytic 3.6045e1 -9.0411e-3 -6.6605e3 -1.0447e1 5.8415e5 -# Range 0-350 - -Vm 3.4928 0.75 5.4483 -2.8100 -0.038 -# Extrapol supcrt92 -# Ref SSH97 - -Na+ + H2O = NaOH + H+ - -llnl_gamma 3.0 - log_k -14.7948 - -delta_H 53.6514 kJ/mol -# deltafH -112.927 kcal/mol - -analytic 8.7326e1 2.3555e-2 -5.4770e3 -3.6678e1 -8.5489e1 -# Range 0-350 - -Vm 2.2338 -2.3287 6.6683 -2.6826 -0.03 -# Extrapol supcrt92 -# Ref SSW+97, 95pok/hel match - -2 CH3COOH + Ni+2 = Ni(CH3COO)2 + 2 H+ - -llnl_gamma 3.0 - log_k -7.1908 - -delta_H -25.8571 kJ/mol -# deltafH -251.28 kcal/mol - -analytic -2.9660e1 1.0643e-3 -1.0060e3 7.9358 5.2562e5 -# Range 0-350 - -Vm 11.1327 19.4031 -1.8801 -3.5810 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -3 CH3COOH + Ni+2 = Ni(CH3COO)3- + 3 H+ - -llnl_gamma 4.0 - log_k -11.3543 - -delta_H -53.6807 kJ/mol -# deltafH -374.03 kcal/mol - -analytic 5.0850e1 -8.2435e-3 -1.3049e4 -1.5410e1 1.9704e6 -# Range 0-350 - -Vm 19.5212 39.8827 -9.9226 -4.4277 0.1603 -# Extrapol supcrt92 -# Ref SK93 - -Ni+2 + CH3COOH = NiCH3COO+ + H+ - -llnl_gamma 4.0 - log_k -3.3278 - -delta_H -10.2508 kJ/mol -# deltafH -131.45 kcal/mol - -analytic -3.3110 1.6895e-3 -1.0556e3 2.7168e-2 2.6350e5 -# Range 0-350 - -Vm 4.3556 2.8512 4.6343 -2.8968 0.7287 -# Extrapol supcrt92 -# Ref SK93 - -Ni+2 + Cl- = NiCl+ - -llnl_gamma 4.0 - log_k -0.9962 - -delta_H 5.99567 kJ/mol -# deltafH -51.4 kcal/mol - -analytic 9.5370e1 3.8521e-2 -2.1746e3 -4.0629e1 -3.3961e1 -# Range 0-350 - -Vm 1.1319 -5.0147 7.714 -2.5716 0.8111 -# Extrapol supcrt92 -# Ref SSH97 - -H2O = OH- + H+ - -llnl_gamma 3.5 - log_k -13.9951 - -delta_H 55.8146 kJ/mol -# deltafH -54.977 kcal/mol - -analytic -6.7506e1 -3.0619e-2 -1.9901e3 2.8004e1 -3.1033e1 -# Range 0-350 - -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 # APP14 -# Extrapol supcrt92 -# Ref SH88 - -2 HPO4-2 = P2O7-4 + H2O - -llnl_gamma 4.0 - log_k -3.7463 - -delta_H 27.2256 kJ/mol -# deltafH -2271.1 kJ/mol - -analytic 4.0885e2 1.3243e-1 -1.1373e4 -1.6727e2 -1.7758e2 -# Range 0-350 - -Vm 7.0687 9.4773 2.0273 -3.1707 6.9069 -# Extrapol supcrt92, 64cri/cob -# Ref SSW+97, WEP+82 differ by 0.1 log K at 0C, 7 log K at 350C !! flag - -HPO4-2 = PO4-3 + H+ - -llnl_gamma 4.0 - log_k -12.3218 - -delta_H 14.7068 kJ/mol -# deltafH -305.3 kcal/mol - -analytic -7.6170e1 -3.3574e-2 1.3405e2 2.9658e1 2.1140 -# Range 0-350 - -Vm -0.5258 -9.0576 9.2927 -2.4045 5.61140 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -2 H+ + 2 SO3-2 = S2O5-2 + H2O - -llnl_gamma 4.0 - log_k 9.5934 -# deltafH -0 kcal/mol - -analytic 0.12262e3 0.62883e-1 -0.18005e4 -0.50798e2 -0.28132e2 -# Range 0-350 - -Vm 7.3618 10.1945 1.7414 -3.2003 2.8343 # SSW+97 -# Extrapol supcrt92 -# Ref SSW+97, SH88 - -2 H+ + SO3-2 = SO2 + H2O - -llnl_gamma 3.0 - log_k 9.0656 - -delta_H 26.7316 kJ/mol -# deltafH -77.194 kcal/mol - -analytic 9.4048e1 6.2127e-2 -1.1072e3 -4.0310e1 -1.7305e1 -# Range 0-350 - -Vm 6.9502 9.189 2.1383 -3.1589 -0.0559 -# Extrapol supcrt92 -# Ref SHS89 - -2 CH3COOH + Sc+3 = Sc(CH3COO)2+ + 2 H+ - -llnl_gamma 4.0 - log_k -3.7237 - -delta_H -43.1789 kJ/mol -# deltafH -389.32 kcal/mol - -analytic -4.1862e1 -3.9443e-5 2.1444e2 1.2616e1 5.5442e5 -# Range 0-350 - -Vm 9.2794 14.8737 -0.0899 -3.3938 0.9706 -# Extrapol supcrt92 -# Ref SK93 - -3 CH3COOH + Sc+3 = Sc(CH3COO)3 + 3 H+ - -llnl_gamma 3.0 - log_k -6.6777 - -delta_H -70.0402 kJ/mol -# deltafH -511.84 kcal/mol - -analytic -5.2525e1 1.6181e-3 7.5022e2 1.3988e1 7.3540e5 -# Range 0-350 - -Vm 16.5277 32.5748 -7.0539 -4.1255 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -Sc+3 + CH3COOH = ScCH3COO+2 + H+ - -llnl_gamma 4.5 - log_k -1.4294 - -delta_H -21.7568 kJ/mol -# deltafH -268.1 kcal/mol - -analytic -2.3400e1 1.3144e-4 1.1125e2 7.3527 3.0025e5 -# Range 0-350 - -Vm 2.7175 -1.1437 6.1937 -2.7316 1.7013 -# Extrapol supcrt92 -# Ref SK93 - -2 CH3COOH + Sm+3 = Sm(CH3COO)2+ + 2 H+ - -llnl_gamma 4.0 - log_k -4.7132 - -delta_H -25.5224 kJ/mol -# deltafH -403.5 kcal/mol - -analytic -1.4192e1 2.1732e-3 -1.0267e3 2.9516 4.4389e5 -# Range 0-350 - -Vm 9.159 14.5839 0.0138 -3.3818 0.6644 -# Extrapol supcrt92 -# Ref SK93 - -3 CH3COOH + Sm+3 = Sm(CH3COO)3 + 3 H+ - -llnl_gamma 3.0 - log_k -7.8798 - -delta_H -43.5554 kJ/mol -# deltafH -523.91 kcal/mol - -analytic -2.0765e1 1.1047e-3 -5.1181e2 3.4797 5.0618e5 -# Range 0-350 - -Vm 16.5088 32.5307 -7.0412 -4.1237 -0.03 -# Extrapol supcrt92 -# Ref SK93 - -Sm+3 + CH3COOH = SmCH3COO+2 + H+ - -llnl_gamma 4.5 - log_k -1.9205 - -delta_H -13.598 kJ/mol -# deltafH -284.55 kcal/mol - -analytic -1.1734e1 1.0889e-3 -5.1061e2 3.3317 2.6395e5 -# Range 0-350 - -Vm 2.6264 -1.3667 6.2827 -2.7224 1.4769 -# Extrapol supcrt92 -# Ref SK93 - -Sm+3 + HCO3- = SmCO3+ + H+ - -llnl_gamma 4.0 - log_k -2.479 - -delta_H 89.1108 kJ/mol -# deltafH -308.8 kcal/mol # OBIGT: -331.34 kcal/mol HSS95 - -analytic 2.3486e2 5.3703e-2 -7.0193e3 -9.2863e1 -1.0960e2 -# Range 0-350 - -Vm -1.0455 -10.3293 9.798 -2.3519 1.1907 -# Extrapol supcrt92 -# Ref HSS95 - -Sm+3 + Cl- = SmCl+2 - -llnl_gamma 4.5 - log_k 0.3086 - -delta_H 14.3637 kJ/mol -# deltafH -201.7 kcal/mol - -analytic 9.4972e1 3.9428e-2 -2.4198e3 -3.9718e1 -3.7787e1 -# Range 0-350 - -Vm -0.5006 -8.9988 9.2743 -2.4069 1.4192 -# Extrapol supcrt92 -# Ref HSS95 - -2 Cl- + Sm+3 = SmCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 19.9409 kJ/mol -# deltafH -240.3 kcal/mol - -analytic 2.5872e2 8.4154e-2 -7.2061e3 -1.0493e2 -1.1252e2 -# Range 0-350 - -Vm 2.5888 -1.4617 6.3276 -2.7185 0.6644 -# Extrapol supcrt92 -# Ref HSS95 - -3 Cl- + Sm+3 = SmCl3 - -llnl_gamma 3.0 - log_k -0.3936 - -delta_H 13.803 kJ/mol -# deltafH -281.7 kcal/mol - -analytic 4.9535e2 1.3520e-1 -1.4325e4 -1.9720e2 -2.2367e2 -# Range 0-350 - -Vm 6.0808 7.0673 2.9692 -3.0711 -0.03 -# Extrapol supcrt92 -# Ref HSS95 - -4 Cl- + Sm+3 = SmCl4- - -llnl_gamma 4.0 - log_k -0.818 - -delta_H -5.30531 kJ/mol -# deltafH -326.2 kcal/mol - -analytic 6.0562e2 1.4212e-1 -1.7982e4 -2.3782e2 -2.8077e2 -# Range 0-350 - -Vm 10.8148 18.6261 -1.5732 -3.5489 1.6917 -# Extrapol supcrt92 -# Ref HSS95 - -Sm+3 + HPO4-2 + H+ = SmH2PO4+2 - -llnl_gamma 4.5 - log_k 9.4484 - -delta_H -15.8364 kJ/mol -# deltafH -477.8 kcal/mol - -analytic 1.2451e2 6.4959e-2 -3.9576e2 -5.3772e1 -6.2124 -# Range 0-350 - -Vm 1.3708 -4.4295 7.4801 -2.5958 1.4867 -# Extrapol supcrt92 -# Ref HSS95 - -Sm+3 + HCO3- = SmHCO3+2 - -llnl_gamma 4.5 - log_k 1.7724 - -delta_H 9.19643 kJ/mol -# deltafH -327.9 kcal/mol - -analytic 5.5520e1 3.3265e-2 -7.3142e2 -2.4727e1 -1.1430e1 -# Range 0-350 - -Vm 0.3694 -6.8727 8.4365 -2.4948 1.2366 -# Extrapol supcrt92 -# Ref HSS95 - -Sm+3 + NO3- = SmNO3+2 - -llnl_gamma 4.5 - log_k 0.8012 - -delta_H -29.1667 kJ/mol -# deltafH -221.6 kcal/mol - -analytic 3.3782e1 2.7125e-2 1.5091e3 -1.8632e1 2.3537e1 -# Range 0-350 - -Vm 1.0908 -5.1124 7.7478 -2.5676 1.5897 -# Extrapol supcrt92 -# Ref HSS95 - -Sm+3 + H2O = SmO+ + 2 H+ - -llnl_gamma 4.0 - log_k -16.4837 - -delta_H 113.039 kJ/mol -# deltafH -206.5 kcal/mol # OBIGT: -197.63 kcal/mol HSS95 - -analytic 1.8554e2 3.0198e-2 -1.3791e4 -6.6588e1 -2.1526e2 -# Range 0-350 - -Vm 2.8115 -0.9157 6.1076 -2.741 0.3837 -# Extrapol supcrt92 -# Ref HSS95 - -2 H2O + Sm+3 = SmO2- + 4 H+ - -llnl_gamma 4.0 - log_k -35.0197 - -delta_H 285.909 kJ/mol -# deltafH -233.5 kcal/mol # OBIGT: -238.22 kcal/mol HSS95 - -analytic 1.3508e1 -8.3384e-3 -1.0325e4 -1.5506 -6.7392e5 -# Range 0-350 - -Vm 4.9642 4.3393 4.0456 -2.9583 1.0848 -# Extrapol supcrt92 -# Ref HSS95 - -2 H2O + Sm+3 = SmO2H + 3 H+ - -llnl_gamma 3.0 - log_k -25.9304 - -delta_H 226.497 kJ/mol -# deltafH -247.7 kcal/mol - -analytic 3.6882e2 5.3761e-2 -2.4317e4 -1.3305e2 -3.7956e2 -# Range 0-350 - -Vm 4.9296 4.2552 4.0768 -2.9548 -0.03 -# Extrapol supcrt92 -# Ref HSS95 - -Sm+3 + H2O = SmOH+2 + H+ - -llnl_gamma 4.5 - log_k -7.9808 - -delta_H 79.1487 kJ/mol -# deltafH -214.6 kcal/mol # OBIGT: -213.97 kcal/mol HSS95 - -analytic 6.3793e1 1.1977e-2 -6.0852e3 -2.2198e1 -9.4972e1 -# Range 0-350 - -Vm 2.7076 -1.1676 6.2027 -2.7306 1.1289 -# Extrapol supcrt92 -# Ref HSS95 - -Sm+3 + SO4-2 = SmSO4+ - -llnl_gamma 4.0 - log_k 3.6430 - -delta_H 20.0832 kJ/mol -# deltafH -377.8 kcal/mol - -analytic 3.0597e2 8.6258e-2 -9.0231e3 -1.2032e2 -1.4089e2 -# Range 0-350 - -Vm -1.3885 -4.3882 7.4678 -2.5975 0.7483 -# Extrapol supcrt92 -# Ref HSS95 - -UO2+2 + H2O = UO2OH+ + H+ - -llnl_gamma 4.0 - log_k -5.2073 - -delta_H 43.1813 kJ/mol -# deltafH -1261.66 kJ/mol - -analytic 3.4387e1 6.0811e-3 -3.3068e3 -1.2252e1 -5.1609e1 -# Range 0-350 - -Vm 4.764 3.8529 4.2318 -2.9382 0.4925 # SSB97 -# Extrapol supcrt92, 64cri/cob -# Ref SSW+97, 92gre/fug match - -2 CH3COOH + Zn+2 = Zn(CH3COO)2 + 2 H+ - -llnl_gamma 3.0 - log_k -6.062 - -delta_H -11.0458 kJ/mol -# deltafH -271.5 kcal/mol - -analytic -2.2038e1 2.6133e-3 -2.7652e3 6.8501 6.7086e5 -# Range 0-350 - -Vm 11.7443 20.8978 -2.4707 -3.6429 -0.038 -# Extrapol supcrt92 -# Ref SSH97, SK93 - -3 CH3COOH + Zn+2 = Zn(CH3COO)3- + 3 H+ - -llnl_gamma 4.0 - log_k -10.0715 - -delta_H 25.355 kJ/mol -# deltafH -378.9 kcal/mol - -analytic 3.5104e1 -6.1568e-3 -1.3379e4 -8.7697 2.0670e6 -# Range 0-350 - -Vm 20.0332 41.1373 -10.4257 -4.4796 1.2513 -# Extrapol supcrt92 -# Ref SSH97, SK93 - -Zn+2 + CH3COOH = ZnCH3COO+ + H+ - -llnl_gamma 4.0 - log_k -3.1519 - -delta_H -9.87424 kJ/mol -# deltafH -155.12 kcal/mol - -analytic -7.9367 2.8564e-3 -1.4514e3 2.5010 2.3343e5 -# Range 0-350 - -Vm 4.8484 4.06 4.1473 -2.9468 0.41 -# Extrapol supcrt92 -# Ref SSH97, SK93 - -Zn+2 + Cl- = ZnCl+ - -llnl_gamma 4.0 - log_k 0.1986 - -delta_H 43.317 kJ/mol -# deltafH -66.24 kcal/mol - -analytic 1.1235e2 4.4461e-2 -4.1662e3 -4.5023e1 -6.5042e1 -# Range 0-350 - -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 # APP14 -# Extrapol supcrt92 -# Ref SSH97 - -2 Cl- + Zn+2 = ZnCl2 - -llnl_gamma 3.0 - log_k 0.2507 - -delta_H 31.1541 kJ/mol -# deltafH -109.08 kcal/mol - -analytic 1.7824e2 7.5733e-2 -4.6251e3 -7.4770e1 -7.2224e1 -# Range 0-350 - -Vm -10.1 4.57 241 -2.97 -1e-3 # APP14 -# Extrapol supcrt92 -# Ref SSH97 - -3 Cl- + Zn+2 = ZnCl3- - -llnl_gamma 4.0 - log_k -0.0198 - -delta_H 22.5894 kJ/mol -# deltafH -151.06 kcal/mol - -analytic 1.3889e2 7.4712e-2 -2.1527e3 -6.2200e1 -3.3633e1 -# Range 0-350 - -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 # APP14 -# Extrapol supcrt92 -# Ref SSH97 - -4 Cl- + Zn+2 = ZnCl4-2 - -llnl_gamma 4.0 - log_k 0.8605 - -delta_H 4.98733 kJ/mol -# deltafH -195.2 kcal/mol - -analytic 8.4294e1 7.0021e-2 3.9150e2 -4.2664e1 6.0834 -# Range 0-300 - -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 # APP14 -# Extrapol supcrt92 -# Ref SSH97? - -Zn+2 + H2O = ZnOH+ + H+ - -llnl_gamma 4.0 - log_k -8.96 -# deltafH -0 kcal/mol - -analytic -7.8600e-1 -2.9499e-4 -2.8673e3 6.1892e-1 -4.2576e1 -# Range 25-300 - -Vm 1.1499 -4.9677 7.6896 -2.5735 0.326 -# Extrapol supcrt92, ? -# Ref SSW+97, 87bou/bar differ by 0.8 log K at 0C, 2.7 log K at 300C - -Zn+2 + SO4-2 = ZnSO4 - -llnl_gamma 3.0 - log_k 2.3062 - -delta_H 15.277 kJ/mol -# deltafH -1047.71 kJ/mol - -analytic 1.3640e2 5.1256e-2 -3.4422e3 -5.5695e1 -5.8501e1 -# Range 0-200 - -Vm 2.51 0 18.8 # APP14 -# Extrapol 69hel -# Ref WEP+82 - -PHASES - -#------------ -# 375 solids -#------------ - -[(6)(CB)(CB)S] - S + O2 = SO2 - log_k 63.04 - -analytic 137.16 -0.320465 0 0 0 0.000241 -# Range 0-350 - -Vm 16.5 -# Extrapol supcrt92 -# Ref R01, calculations and fit by N17 - -[(aro)-O-(aro)] - O = 0.5 O2 - log_k -20.610681 - -delta_H 30.240 kcal/mol - -analytic -46.6 0.111 0 0 0 -7.99e-5 -# Range 0-350 - -Vm -2.4 -# Extrapol supcrt92 -# Ref RH98 - -Afwillite - Ca3Si2O4(OH)6 + 6 H+ = 2 SiO2 + 3 Ca+2 + 6 H2O - log_k 60.0452 - -delta_H -316.059 kJ/mol -# deltafH -1143.31 kcal/mol - -analytic 1.8353e1 1.9014e-3 1.8478e4 -6.6311 -4.0227e5 -# Range 0-300 - -Vm 129.23 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 82sar/bar - -Akermanite - Ca2MgSi2O7 + 6 H+ = Mg+2 + 2 Ca+2 + 2 SiO2 + 3 H2O - log_k 45.3190 - -delta_H -288.575 kJ/mol -# deltafH -926.497 kcal/mol - -analytic -4.8295e1 -8.5613e-3 2.0880e4 1.3798e1 -7.1975e5 -# Range 0-350 - -Vm 92.81 -# Extrapol supcrt92 -# Ref HDN+78 - -Al - Al + 3 H+ + 0.75 O2 = Al+3 + 1.5 H2O - log_k 149.9292 - -delta_H -958.059 kJ/mol -# deltafH 0 kJ/mol - -analytic -1.8752e2 -4.6187e-2 5.7127e4 6.6270e1 -3.8952e5 -# Range 0-300 - -Vm 9.99 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -Al2(SO4)3 - Al2(SO4)3 = 2 Al+3 + 3 SO4-2 - log_k 19.0535 - -delta_H -364.566 kJ/mol -# deltafH -3441.04 kJ/mol - -analytic -6.1001e2 -2.4268e-1 2.9194e4 2.4383e2 4.5573e2 -# Range 0-300 - -Vm 126.25 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -Alabandite - MnS + H+ = HS- + Mn+2 - log_k -0.3944 - -delta_H -23.3216 kJ/mol -# deltafH -51 kcal/mol - -analytic -1.5515e2 -4.8820e-2 4.9049e3 6.1765e1 7.6583e1 -# Range 0-350 - -Vm 21.46 -# Extrapol supcrt92 -# Ref HDN+78 - -Albite - NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 - log_k 2.7645 - -delta_H -51.8523 kJ/mol -# deltafH -939.68 kcal/mol - -analytic -1.1694e1 1.4429e-2 1.3784e4 -7.2866 -1.6136e6 -# Range 0-350 - -Vm 100.25 -# Extrapol supcrt92 -# Ref HDN+78 - -Albite_high - NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 - log_k 4.0832 - -delta_H -62.8562 kJ/mol -# deltafH -937.05 kcal/mol - -analytic -1.8957e1 1.3726e-2 1.4801e4 -4.9732 -1.6442e6 -# Range 0-350 - -Vm 100.25 -# Extrapol supcrt92 -# Ref HDN+78 - -Albite_low - NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 - log_k 2.7645 - -delta_H -51.8523 kJ/mol -# deltafH -939.68 kcal/mol - -analytic -1.2860e1 1.4481e-2 1.3913e4 -6.9417 -1.6256e6 -# Range 0-350 - -Vm 100.25 -# Extrapol supcrt92 -# Ref HDN+78 - -Alum-K - KAl(SO4)2:12H2O = Al+3 + K+ + 2 SO4-2 + 12 H2O - log_k -4.8818 - -delta_H 14.4139 kJ/mol -# deltafH -1447 kcal/mol - -analytic -8.8025e2 -2.5706e-1 2.2399e4 3.5434e2 3.4978e2 -# Range 0-300 - -Vm 269.54 # Marion+09 -# Extrapol Cp integration -# Ref 73bar/kna - -Alunite - KAl3(OH)6(SO4)2 + 6 H+ = K+ + 2 SO4-2 + 3 Al+3 + 6 H2O - log_k -0.3479 - -delta_H -231.856 kJ/mol -# deltafH -1235.6 kcal/mol - -analytic -6.8581e2 -2.2455e-1 2.6886e4 2.6758e2 4.1973e2 -# Range 0-350 - -Vm 205.40 # thermo.com.V8.R6+.tdat -# Extrapol supcrt92 -# Ref HDN+78 - -Amesite-14A - Mg4Al4Si2O10(OH)8 + 20 H+ = 2 SiO2 + 4 Al+3 + 4 Mg+2 + 14 H2O - log_k 75.4571 - -delta_H -797.098 kJ/mol -# deltafH -2145.67 kcal/mol - -analytic -5.4326e2 -1.4144e-1 5.4150e4 1.9361e2 8.4512e2 -# Range 0-300 - -Vm 205.4 -# Extrapol Cp integration -# Ref 78wol - -Analcime - Na.96Al.96Si2.04O6:H2O + 3.84 H+ = 0.96 Al+3 + 0.96 Na+ + 2.04 SiO2 + 2.92 H2O - log_k 6.1396 - -delta_H -75.844 kJ/mol -# deltafH -3296.86 kJ/mol - -analytic -6.8694 6.6052e-3 9.8260e3 -4.8540 -8.8780e5 -# Range 0-350 - -Vm 97.1 # 96.8 in thermo.com.V8.R6+.tdat -# Extrapol supcrt92, Cp integration -# Ref HDN+78, 82joh/flo match but differ from Wilson+06 by 1 log K at 0C, 0 log K a 300C - -Andalusite - Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O - log_k 15.9445 - -delta_H -235.233 kJ/mol -# deltafH -615.866 kcal/mol - -analytic -7.1115e1 -3.2234e-2 1.2308e4 2.2357e1 1.9208e2 -# Range 0-350 - -Vm 51.53 -# Extrapol supcrt92 -# Ref HDN+78 differ by 1.6 log K at 0C, 0.5 log K at 350C - -Andradite - Ca3Fe2(SiO4)3 + 12 H+ = 2 Fe+3 + 3 Ca+2 + 3 SiO2 + 6 H2O - log_k 33.3352 - -delta_H -301.173 kJ/mol -# deltafH -1380.35 kcal/mol - -analytic 1.3884e1 -2.3886e-2 1.5314e4 -8.1606 -4.2193e5 -# Range 0-350 - -Vm 131.85 -# Extrapol supcrt92 -# Ref HDN+78 - -Anhydrite - CaSO4 = Ca+2 + SO4-2 - log_k -4.3064 - -delta_H -18.577 kJ/mol -# deltafH -342.76 kcal/mol - -analytic -2.0986e2 -7.8823e-2 5.0969e3 8.5642e1 7.9594e1 -# Range 0-350 - -Vm 45.94 # thermo.com.V8.R6+.tdat -# Extrapol supcrt92 -# Ref HDN+78 - -Annite - KFe3AlSi3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Fe+2 + 3 SiO2 + 6 H2O - log_k 29.4693 - -delta_H -259.964 kJ/mol -# deltafH -1232.19 kcal/mol - -analytic -4.0186e1 -1.4238e-2 1.8929e4 7.9859e0 -8.4343e5 -# Range 0-350 - -Vm 154.32 -# Extrapol supcrt92 -# Ref HDN+78 - -Anorthite - CaAl2(SiO4)2 + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 4 H2O - log_k 26.5780 - -delta_H -303.039 kJ/mol -# deltafH -1007.55 kcal/mol - -analytic 3.9717e-1 -1.8751e-2 1.4897e4 -6.3078 -2.3885e5 -# Range 0-350 - -Vm 100.79 -# Extrapol supcrt92 -# Ref HDN+78 - -Anthophyllite - Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 + 8 H2O + 8 SiO2 - log_k 66.7965 - -delta_H -483.486 kJ/mol -# deltafH -2888.75 kcal/mol - -analytic -1.2865e2 1.9705e-2 5.4853e4 1.9444e1 -3.8080e6 -# Range 0-350 - -Vm 264.4 -# Extrapol supcrt92 -# Ref HDN+78 - -Antigorite - Mg48Si34O85(OH)62 + 96 H+ = 34 SiO2 + 48 Mg+2 + 79 H2O - log_k 477.1943 - -delta_H -3364.43 kJ/mol -# deltafH -17070.9 kcal/mol - -analytic -8.1630e2 -6.7780e-2 2.5998e5 2.2029e2 -9.3275e6 -# Range 0-350 - -Vm 1749.13 -# Extrapol supcrt92 -# Ref HDN+78 - -Aragonite - CaCO3 + H+ = Ca+2 + HCO3- - log_k 1.9931 - -delta_H -25.8027 kJ/mol -# deltafH -288.531 kcal/mol - -analytic -1.4934e2 -4.8043e-2 4.9089e3 6.0284e1 7.6644e1 -# Range 0-325 - -Vm 34.15 # thermo.com.V8.R6+.tdat -# Extrapol supcrt92 -# Ref HDN+78 - -Arcanite - K2SO4 = SO4-2 + 2 K+ - log_k -1.8008 - -delta_H 23.836 kJ/mol -# deltafH -1437.78 kJ/mol - -analytic -1.6428e2 -6.7762e-2 1.9879e3 7.1116e1 3.1067e1 -# Range 0-300 - -Vm 65.50 # Marion+05 -# Extrapol Cp integration -# Ref RHF79 - -Artinite - Mg2CO3(OH)2:3H2O + 3 H+ = HCO3- + 2 Mg+2 + 5 H2O - log_k 19.6560 - -delta_H -130.432 kJ/mol -# deltafH -698.043 kcal/mol - -analytic -2.8614e2 -6.7344e-2 1.5230e4 1.1104e2 2.3773e2 -# Range 0-350 - -Vm 96.9 # 97.85 Webmineral.com -# Extrapol supcrt92 -# Ref HDN+78 - -Atacamite - Cu4Cl2(OH)6 + 6 H+ = 2 Cl- + 4 Cu+2 + 6 H2O - log_k 14.2836 - -delta_H -132.001 kJ/mol -# deltafH -1654.43 kJ/mol - -analytic -2.6623e2 -4.8121e-2 1.5315e4 9.8395e1 2.6016e2 -# Range 0-200 - -Vm 56.80 # Webmineral.com -# Extrapol Constant H approx -# Ref 87woo/gar - -Azurite - Cu3(CO3)2(OH)2 + 4 H+ = 2 H2O + 2 HCO3- + 3 Cu+2 - log_k 9.1607 - -delta_H -122.298 kJ/mol -# deltafH -390.1 kcal/mol - -analytic -4.4042e2 -1.1934e-1 1.8053e4 1.7158e2 2.8182e2 -# Range 0-350 - -Vm 91.01 -# Extrapol supcrt92 -# Ref HDN+78 - -B - B + 1.5 H2O + 0.75 O2 = B(OH)3 - log_k 109.5654 - -delta_H -636.677 kJ/mol -# deltafH 0 kJ/mol - -analytic 8.0471e1 1.2577e-3 2.9653e4 -2.8593e1 4.6268e2 -# Range 0-300 - -Vm 4.386 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -B2O3 - B2O3 + 3 H2O = 2 B(OH)3 - log_k 5.5464 - -delta_H -18.0548 kJ/mol -# deltafH -1273.5 kJ/mol - -analytic 9.0905e1 5.5365e-3 -2.6629e3 -3.1553e1 -4.1578e1 -# Range 0-300 - -Vm 28.30 # gfw/density -# Extrapol Cp integration -# Ref CWM89 - -Bassanite - CaSO4:0.5H2O = 0.5 H2O + Ca+2 + SO4-2 - log_k -3.6615 - -delta_H -18.711 kJ/mol -# deltafH -1576.89 kJ/mol - -analytic -2.2010e2 -8.0230e-2 5.5092e3 8.9651e1 8.6031e1 -# Range 0-300 - -Vm 52.31 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Bassetite - Fe(UO2)2(PO4)2 + 2 H+ = Fe+2 + 2 HPO4-2 + 2 UO2+2 - log_k -17.7240 - -delta_H -114.841 kJ/mol -# deltafH -1099.33 kcal/mol - -analytic -5.7788e1 -4.5400e-2 4.0119e3 1.6216e1 6.8147e1 -# Range 0-200 - -Vm 256.19 # Webmineral.com -# Extrapol Constant H approx -# Ref 78lan - -Beidellite-Ca - Ca.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O - log_k 5.5914 - -delta_H -162.403 kJ/mol -# deltafH -1370.66 kcal/mol - -analytic 3.872e1 -1.431e-1 0 0 0 9.036e-5 -# Range 0-300 - -Vm 133.081 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 78 wol differ by 1.5 log K at 0C, 1 log K at 300C - -Beidellite-Fe - Fe.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Fe+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O - log_k 4.6335 - -delta_H -154.65 kJ/mol -# deltafH -1351.1 kcal/mol - -analytic 3.641e1 -1.391e-1 0 0 0 8.671e-5 -# Range 0-300 - -Vm 134.293 -# Extrapol supcrt92 -# Ref Catalano13 - -Beidellite-K - K.35Al2.35Si3.65O10(OH)2 +7.4 H+ = 0.35 K+ + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O - log_k 5.3088 - -delta_H -150.834 kJ/mol -# deltafH -1371.9 kcal/mol - -analytic 3.307e1 -1.254e-1 0 0 0 7.660e-5 -# Range 0-300 - -Vm 137.214 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 78 wol differ by 2.9 log K at 0C, 1.7 log K at 300C - -Beidellite-Mg - Mg.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Mg+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O - log_k 5.5537 - -delta_H -165.455 kJ/mol -# deltafH -1366.89 kcal/mol - -analytic 3.750e1 -1.415e-1 0 0 0 8.929e-5 -# Range 0-300 - -Vm 132.116 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 78 wol differ by 2.4 log K at 0C, 1.4 log K at 300C - -Beidellite-Na - Na.35Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Na+ + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O - log_k 5.6473 - -delta_H -155.846 kJ/mol -# deltafH -1369.76 kcal/mol - -analytic 3.613e1 -1.347e-1 0 0 0 8.470e-5 -# Range 0-300 - -Vm 134.522 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, differ from 78 wol and Wilson+06 (which match) by 2.8 log K at 0C, 1.3 log K at 300C - -Berlinite - AlPO4 + H+ = Al+3 + HPO4-2 - log_k -7.2087 - -delta_H -96.6313 kJ/mol -# deltafH -1733.85 kJ/mol - -analytic -2.8134e2 -9.9933e-2 1.0308e4 1.0883e2 1.6094e2 -# Range 0-300 - -Vm 46.19 # Webmineral.com -# Extrapol Cp integration -# Ref WEP+82 - -Bieberite - CoSO4:7H2O = Co+2 + SO4-2 + 7 H2O - log_k -2.5051 - -delta_H 11.3885 kJ/mol -# deltafH -2980.02 kJ/mol - -analytic -2.6405e2 -7.2497e-2 6.6673e3 1.0538e2 1.0411e2 -# Range 0-300 - -Vm 147.95 # Webmineral.com -# Extrapol Cp integration -# Ref WEP+82 - -Bixbyite - Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O - log_k -0.9655 - -delta_H -190.545 kJ/mol -# deltafH -958.971 kJ/mol - -analytic -1.1600e2 -2.8056e-3 1.3418e4 2.8639e1 2.0941e2 -# Range 0-300 - -Vm 31.89 # Webmineral.com, density 4.95 -# Extrapol Cp integration -# Ref RHF79 - -Boehmite - AlO2H + 3 H+ = Al+3 + 2 H2O - log_k 7.5642 - -delta_H -113.282 kJ/mol -# deltafH -238.24 kcal/mol - -analytic -1.2196e2 -3.1138e-2 8.8643e3 4.4075e1 1.3835e2 -# Range 0-225 - -Vm 19.535 -# Extrapol supcrt92 -# Ref HDN+78, 95pok/hel - -Borax - Na2(B4O5(OH)4):8H2O + 2 H+ = 2 Na+ + 4 B(OH)3 + 5 H2O - log_k 12.0395 - -delta_H 80.5145 kJ/mol -# deltafH -6288.44 kJ/mol - -analytic 7.8374e1 1.9328e-2 -5.3279e3 -2.1914e1 -8.3160e1 -# Range 0-300 - -Vm 222.66 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Boric_acid - B(OH)3 = B(OH)3 - log_k -0.1583 - -delta_H 20.2651 kJ/mol -# deltafH -1094.8 kJ/mol - -analytic 3.9122e1 6.4058e-3 -2.2525e3 -1.3592e1 -3.5160e1 -# Range 0-300 - -Vm 43.09 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -Bornite - Cu5FeS4 + 4 H+ = Cu+2 + Fe+2 + 4 Cu+ + 4 HS- - log_k -102.4369 - -delta_H 530.113 kJ/mol -# deltafH -79.922 kcal/mol - -analytic -7.0495e2 -2.0082e-1 -9.1376e3 2.8004e2 -1.4238e2 -# Range 0-350 - -Vm 98.6 -# Extrapol supcrt92 -# Ref HDN+78 - -Brezinaite - Cr3S4 + 4 H+ = Cr+2 + 2 Cr+3 + 4 HS- - log_k 2.7883 - -delta_H -216.731 kJ/mol -# deltafH -111.9 kcal/mol - -analytic -7.0528e1 -3.6568e-2 1.0598e4 1.9665e1 1.8000e2 -# Range 0-200 - -Vm 69.16 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 78vau/cra - -Brochantite - Cu4(SO4)(OH)6 + 6 H+ = SO4-2 + 4 Cu+2 + 6 H2O - log_k 15.4363 - -delta_H -163.158 kJ/mol -# deltafH -2198.72 kJ/mol - -analytic -2.3609e2 -3.9046e-2 1.5970e4 8.4701e1 2.7127e2 -# Range 0-200 - -Vm 113.60 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 87woo/gar - -Brucite - Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O - log_k 16.2980 - -delta_H -111.34 kJ/mol -# deltafH -221.39 kcal/mol - -analytic -1.0280e2 -1.9759e-2 9.0180e3 3.8282e1 1.4075e2 -# Range 0-350 - -Vm 24.63 -# Extrapol supcrt92 -# Ref HDN+78 - -Bunsenite - NiO + 2 H+ = H2O + Ni+2 - log_k 12.4719 - -delta_H -100.069 kJ/mol -# deltafH -57.3 kcal/mol - -analytic -8.1664e1 -1.9796e-2 7.4064e3 3.0385e1 1.1559e2 -# Range 0-350 - -Vm 10.97 -# Extrapol supcrt92 -# Ref HDN+78 - -C - C + H2O + O2 = H+ + HCO3- - log_k 64.1735 - -delta_H -391.961 kJ/mol -# deltafH 0 kcal/mol - -analytic -3.5556e1 -3.3691e-2 1.9774e4 1.7548e1 3.0856e2 -# Range 0-350 - -Vm 5.298 -# Extrapol supcrt92 -# Ref HDN+78 - -Ca - Ca +2 H+ + 0.5 O2 = Ca+2 + H2O - log_k 139.8465 - -delta_H -822.855 kJ/mol -# deltafH 0 kJ/mol - -analytic -1.1328e2 -2.6554e-2 4.7638e4 4.1989e1 -2.3545e5 -# Range 0-300 - -Vm 26.19 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -Ca-Al_Pyroxene - CaAl2SiO6 + 8 H+ = Ca+2 + SiO2 + 2 Al+3 + 4 H2O - log_k 35.9759 - -delta_H -361.548 kJ/mol -# deltafH -783.793 kcal/mol - -analytic -1.4664e2 -5.0409e-2 2.1045e4 5.1318e1 3.2843e2 -# Range 0-350 - -Vm 63.5 -# Extrapol supcrt92 -# Ref HDN+78 - -Ca3Al2O6 - Ca3Al2O6 + 12 H+ = 2 Al+3 + 3 Ca+2 + 6 H2O - log_k 113.0460 - -delta_H -833.336 kJ/mol -# deltafH -857.492 kcal/mol - -analytic -2.7163e2 -5.2897e-2 5.0815e4 9.2946e1 8.6300e2 -# Range 0-200 - -Vm 88.94 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 82sar/bar - -Ca4Al2Fe2O10 - Ca4Al2Fe2O10 + 20 H+ = 2 Al+3 + 2 Fe+3 + 4 Ca+2 + 10 H2O - log_k 140.5050 - -delta_H -1139.86 kJ/mol -# deltafH -1211 kcal/mol - -analytic -4.1808e2 -8.2787e-2 7.0288e4 1.4043e2 1.1937e3 -# Range 0-200 - -Vm 130.28 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 82sar/bar - -CaAl2O4 - CaAl2O4 + 8 H+ = Ca+2 + 2 Al+3 + 4 H2O - log_k 46.9541 - -delta_H -436.952 kJ/mol -# deltafH -555.996 kcal/mol - -analytic -3.0378e2 -7.9356e-2 3.0096e4 1.1049e2 4.6971e2 -# Range 0-300 - -Vm 53.02 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 82sar/bar - -CaAl4O7 - CaAl4O7 + 14 H+ = Ca+2 + 4 Al+3 + 7 H2O - log_k 68.6138 - -delta_H -718.464 kJ/mol -# deltafH -951.026 kcal/mol - -analytic -3.1044e2 -6.7078e-2 4.4566e4 1.0085e2 7.5689e2 -# Range 0-200 - -Vm 89.35 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 82sar/bar - -CaUO4 - CaUO4 + 4 H+ = Ca+2 + UO2+2 + 2 H2O - log_k 15.9420 - -delta_H -131.46 kJ/mol -# deltafH -2002.3 kJ/mol - -analytic -8.7902e1 -1.9810e-2 9.2354e3 3.1832e1 1.4414e2 -# Range 0-300 - -Vm 45.92 # M13 -# Extrapol Cp integration -# Ref 92gre/fug - -Calcite - CaCO3 + H+ = Ca+2 + HCO3- - log_k 1.8487 - -delta_H -25.7149 kJ/mol -# deltafH -288.552 kcal/mol - -analytic -1.4978e2 -4.8370e-2 4.8974e3 6.0458e1 7.6464e1 -# Range 0-350 - -Vm 36.934 -# Extrapol supcrt92 -# Ref HDN+78 - -Cattierite - CoS2 = Co+2 + S2-2 - log_k -29.9067 -# deltafH -36.589 kcal/mol - -analytic -2.1970e2 -7.8585e-2 -1.9592e3 8.8809e1 -3.0507e1 -# Range 0-300 - -Vm 25.53 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 78vau/cra - -Celadonite - KMgAlSi4O10(OH)2 + 6 H+ = Al+3 + K+ + Mg+2 + 4 H2O + 4 SiO2 - log_k 7.4575 - -delta_H -74.3957 kJ/mol -# deltafH -1394.9 kcal/mol - -analytic -3.3097e1 1.7989e-2 1.8919e4 -2.1219 -2.0588e6 -# Range 0-300 - -Vm 157.1 -# Extrapol supcrt92, Cp integration -# Ref HDN+78, 78wol match - -Chalcanthite - CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O - log_k -2.6215 - -delta_H 6.57556 kJ/mol -# deltafH -2279.68 kJ/mol - -analytic -1.1262e2 -1.5544e-2 3.6176e3 4.1420e1 6.1471e1 -# Range 0-200 - -Vm 108.97 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -Chalcedony - SiO2 = SiO2 - log_k -3.7281 - -delta_H 31.4093 kJ/mol -# deltafH -217.282 kcal/mol - -analytic -9.0068 9.3241e-3 4.0535e3 -1.0830 -7.5077e5 -# Range 0-350 - -Vm 22.68 -# Extrapol supcrt92 -# Ref HDN+78 - -Chalcocite - Cu2S + H+ = HS- + 2 Cu+ - log_k -34.7342 - -delta_H 206.748 kJ/mol -# deltafH -19 kcal/mol - -analytic -1.3703e2 -4.0727e-2 -7.1694e3 5.5963e1 -1.1183e2 -# Range 0-350 - -Vm 27.48 -# Extrapol supcrt92 -# Ref HDN+78 - -Chalcocyanite - CuSO4 = Cu+2 + SO4-2 - log_k 2.9239 - -delta_H -72.5128 kJ/mol -# deltafH -771.4 kJ/mol - -analytic 5.8173 -1.6933e-2 2.0097e3 -1.8583 3.4126e1 -# Range 0-200 - -Vm 40.88 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref CWM89 - -Chalcopyrite - CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS- - log_k -32.5638 - -delta_H 127.206 kJ/mol -# deltafH -44.453 kcal/mol - -analytic -3.1575e2 -9.8947e-2 8.3400e2 1.2522e2 1.3106e1 -# Range 0-350 - -Vm 42.83 -# Extrapol supcrt92 -# Ref HDN+78 - -Chamosite - Fe5Al2Si3O10(OH)8 + 16 H+ = 3 SiO2 + 2 Al+3 + 5 Fe+2 + 12 H2O - log_k 32.8416 - -delta_H -364.213 kJ/mol -# deltafH -902.407 kcal/mol - -analytic 1.577e2 -4.614e-1 0 0 0 3.413e-4 -# Range 0-300 - -Vm 213.42 -# Extrapol supcrt92 -# Ref Wilson+06 - -Chloromagnesite - MgCl2 = Mg+2 + 2 Cl- - log_k 21.8604 - -delta_H -158.802 kJ/mol -# deltafH -641.317 kJ/mol - -analytic -2.3640e2 -8.2017e-2 1.3480e4 9.5963e1 2.1042e2 -# Range 0-300 - -Vm 40.95 # Webmineral.com -# Extrapol Cp integration -# Ref RHF79 - -Chromite - FeCr2O4 + 8 H+ = Fe+2 + 2 Cr+3 + 4 H2O - log_k 15.1685 - -delta_H -267.755 kJ/mol -# deltafH -1444.83 kJ/mol - -analytic -1.9060e2 -2.5695e-2 1.9465e4 5.9865e1 3.0379e2 -# Range 0-300 - -Vm 44.01 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Chrysotile - Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O - log_k 31.1254 - -delta_H -218.041 kJ/mol -# deltafH -1043.12 kcal/mol - -analytic -9.2462e1 -1.1359e-2 1.8312e4 2.9289e1 -6.2342e5 -# Range 0-350 - -Vm 108.5 -# Extrapol supcrt92 -# Ref HDN+78 - -Clinochlore-14A - Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O - log_k 67.2391 - -delta_H -612.379 kJ/mol -# deltafH -2116.96 kcal/mol - -analytic -2.0441e2 -6.2268e-2 3.5388e4 6.9239e1 5.5225e2 -# Range 0-350 - -Vm 207.11 -# Extrapol supcrt92 -# Ref HDN+78, Wilson+06 differ by 0.4 log K at 0C, 1.6 log K at 300C - -Clinochlore-7A - Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O - log_k 70.6124 - -delta_H -628.14 kJ/mol -# deltafH -2113.2 kcal/mol - -analytic -2.1644e2 -6.4187e-2 3.6548e4 7.4123e1 5.7037e2 -# Range 0-350 - -Vm 211.5 -# Extrapol supcrt92 -# Ref HDN+78 - -Clinoptilolite-Ca - Ca1.7335Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Ca+2 + 3.45 Al+3 + 14.533 SiO2 + 17.856 H2O - log_k -7.0095 - -delta_H -74.6745 kJ/mol -# deltafH -4919.84 kcal/mol - -analytic -4.4820e1 5.3696e-2 5.4878e4 -3.1459e1 -7.5491e6 -# Range 0-300 - -Vm 625.19 # Webmineral.com, density 2.15 -# Extrapol Cp integration -# Ref 89db 7 - -Clinoptilolite-K - K3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 14.533 SiO2 + 17.856 H2O - log_k -10.9485 - -delta_H 67.4862 kJ/mol -# deltafH -4937.77 kcal/mol - -analytic 1.1697e1 6.9480e-2 4.7718e4 -4.7442e1 -7.6907e6 -# Range 0-300 - -Vm 655.93 # Webmineral.com, density 2.15 -# Extrapol Cp integration -# Ref 89db 7 - -Clinoptilolite-Na - Na3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Na+ + 14.533 SiO2 + 17.856 H2O - log_k -7.1363 - -delta_H 2.32824 kJ/mol -# deltafH -4912.36 kcal/mol - -analytic -3.4572e1 6.8377e-2 5.1962e4 -3.3426e1 -7.5586e6 -# Range 0-300 - -Vm 629.95 # Webmineral.com, density 2.15 -# Extrapol Cp integration -# Ref 89db 7 - -Clinozoisite - Ca2Al3Si3O12(OH) + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O - log_k 43.2569 - -delta_H -457.755 kJ/mol -# deltafH -1643.78 kcal/mol - -analytic -2.8690e1 -3.7056e-2 2.2770e4 3.7880 -2.5834e5 -# Range 0-300 - -Vm 136.2 -# Extrapol supcrt92 -# Ref HDN+78, SH88 - -Co - Co + 2 H+ + 0.5 O2 = Co+2 + H2O - log_k 52.5307 - -delta_H -337.929 kJ/mol -# deltafH 0 kJ/mol - -analytic -6.2703e1 -2.0172e-2 1.8888e4 2.3391e1 2.9474e2 -# Range 0-300 - -Vm 6.67 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -Co2SiO4 - Co2SiO4 + 4 H+ = SiO2 + 2 Co+2 + 2 H2O - log_k 6.6808 - -delta_H -88.6924 kJ/mol -# deltafH -353.011 kcal/mol - -analytic -3.9978 -3.7985e-3 5.1554e3 -1.5033 -1.6100e5 -# Range 0-300 - -Vm 44.52 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -CoCl2 - CoCl2 = Co+2 + 2 Cl- - log_k 8.2641 - -delta_H -79.5949 kJ/mol -# deltafH -312.722 kJ/mol - -analytic -2.2386e2 -8.0936e-2 8.8631e3 9.1528e1 1.3837e2 -# Range 0-300 - -Vm 38.69 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -CoCl2:2H2O - CoCl2:2H2O = Co+2 + 2 Cl- + 2 H2O - log_k 4.6661 - -delta_H -40.7876 kJ/mol -# deltafH -923.206 kJ/mol - -analytic -5.6411e1 -2.3390e-2 3.0519e3 2.3361e1 5.1845e1 -# Range 0-200 - -Vm 66.61 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -CoCl2:6H2O - CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O - log_k 2.6033 - -delta_H 8.32709 kJ/mol -# deltafH -2115.67 kJ/mol - -analytic -1.5066e2 -2.2132e-2 5.0591e3 5.7743e1 8.5962e1 -# Range 0-200 - -Vm 123.66 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -CoFe2O4 - CoFe2O4 + 8 H+ = Co+2 + 2 Fe+3 + 4 H2O - log_k 0.8729 - -delta_H -160.674 kJ/mol -# deltafH -272.466 kcal/mol - -analytic -3.0149e2 -7.9159e-2 1.5683e4 1.1046e2 2.4480e2 -# Range 0-300 - -Vm 44 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 74nau/ryz - -CoO - CoO + 2 H+ = Co+2 + H2O - log_k 13.5553 - -delta_H -106.05 kJ/mol -# deltafH -237.946 kJ/mol - -analytic -8.4424e1 -1.9457e-2 7.8616e3 3.1281e1 1.2270e2 -# Range 0-300 - -Vm 11.64 # gfw/density -# Extrapol Cp integration -# Ref WEP+82 - -CoS - CoS + H+ = Co+2 + HS- - log_k -7.3740 - -delta_H 10.1755 kJ/mol -# deltafH -20.182 kcal/mol - -analytic -1.5128e2 -4.8484e-2 2.9553e3 5.9983e1 4.6158e1 -# Range 0-300 - -Vm 22.91 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 74nau/ryz - -CoSO4 - CoSO4 = Co+2 + SO4-2 - log_k 2.8996 - -delta_H -79.7952 kJ/mol -# deltafH -887.964 kJ/mol - -analytic -1.9907e2 -7.7890e-2 7.7193e3 8.0525e1 1.2051e2 -# Range 0-300 - -Vm 41.78 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -CoSO4:6H2O - CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O - log_k -2.3512 - -delta_H 1.08483 kJ/mol -# deltafH -2683.87 kJ/mol - -analytic -2.5469e2 -7.3092e-2 6.6767e3 1.0172e2 1.0426e2 -# Range 0-300 - -Vm 130.30 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -CoSO4:H2O - CoSO4:H2O = Co+2 + H2O + SO4-2 - log_k -1.2111 - -delta_H -52.6556 kJ/mol -# deltafH -287.032 kcal/mol - -analytic -1.0570e1 -1.6196e-2 1.7180e3 3.4000 2.9178e1 -# Range 0-200 - -Vm 56.26 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 74nau/ryz - -Coesite - SiO2 = SiO2 - log_k -3.1893 - -delta_H 28.6144 kJ/mol -# deltafH -216.614 kcal/mol - -analytic -9.7312 9.1773e-3 4.2143e3 -7.8065e-1 -7.4905e5 -# Range 0-350 - -Vm 20.641 -# Extrapol supcrt92 -# Ref HDN+78 - -Coffinite - USiO4 + 4 H+ = SiO2 + U+4 + 2 H2O - log_k -8.0530 - -delta_H -49.2493 kJ/mol -# deltafH -1991.33 kJ/mol - -analytic 2.3126e2 6.2389e-2 -4.6189e3 -9.7976e1 -7.8517e1 -# Range 0-200 - -Vm 46.12 # thermo.com.V8.R6+.tdat -# Extrapol Constant H Approx -# Ref 92gre/fug - -Cordierite_anhyd - Mg2Al4Si5O18 + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 8 H2O - log_k 52.3035 - -delta_H -626.219 kJ/mol -# deltafH -2183.2 kcal/mol - -analytic 2.6562 -2.3801e-2 3.5192e4 -1.9911e1 -1.0894e6 -# Range 0-350 - -Vm 233.22 -# Extrapol supcrt92 -# Ref HDN+78 differ by 3 log K at 0C, 0.8 log K at 350C - -Cordierite_hydr - Mg2Al4Si5O18:H2O + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 9 H2O - log_k 49.8235 - -delta_H -608.814 kJ/mol -# deltafH -2255.68 kcal/mol - -analytic -1.2985e2 -4.1335e-2 4.1566e4 2.7892e1 -1.4819e6 -# Range 0-350 - -Vm 241.22 -# Extrapol supcrt92 -# Ref HDN+78 differ by 3.4 log K at 0C, 0.8 log K at 350C - -Corundum - Al2O3 + 6 H+ = 2 Al+3 + 3 H2O - log_k 18.3121 - -delta_H -258.626 kJ/mol -# deltafH -400.5 kcal/mol - -analytic -1.4278e2 -7.8519e-2 1.3776e4 5.5881e1 2.1501e2 -# Range 0-350 - -Vm 25.575 -# Extrapol supcrt92 -# Ref HDN+78, 95pok/hel differ by 1 log K at 0C, 7 log K at 300C !! flag - -Covellite - CuS + H+ = Cu+2 + HS- - log_k -22.8310 - -delta_H 101.88 kJ/mol -# deltafH -12.5 kcal/mol - -analytic -1.6068e2 -4.9040e-2 -1.4234e3 6.3536e1 -2.2164e1 -# Range 0-350 - -Vm 20.42 -# Extrapol supcrt92 -# Ref HDN+78 - -Cr - Cr + 3 H+ + 0.75 O2 = Cr+3 + 1.5 H2O - log_k 98.6784 - -delta_H -658.145 kJ/mol -# deltafH 0 kJ/mol - -analytic -2.2488e1 -5.5886e-3 3.4288e4 3.1585 5.3503e2 -# Range 0-300 - -Vm 7.231 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -CrCl3 - CrCl3 = Cr+3 + 3 Cl- - log_k 17.9728 - -delta_H -183.227 kJ/mol -# deltafH -556.5 kJ/mol - -analytic -2.6348e2 -9.5339e-2 1.4785e4 1.0517e2 2.3079e2 -# Range 0-300 - -Vm 57.38 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -CrO2 - CrO2 = 0.5 Cr+2 + 0.5 CrO4-2 - log_k -19.1332 - -delta_H 85.9812 kJ/mol -# deltafH -143 kcal/mol - -analytic 2.7763 -7.7698e-3 -5.2893e3 -7.4970e-1 -8.9821e1 -# Range 0-200 - -Vm 16.95 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 76del/hal - -CrO3 - CrO3 + H2O = CrO4-2 + 2 H+ - log_k -3.5221 - -delta_H -5.78647 kJ/mol -# deltafH -140.9 kcal/mol - -analytic -1.3262e2 -6.1411e-2 2.2083e3 5.6564e1 3.4497e1 -# Range 0-300 - -Vm 35.14 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 76del/hal - -CrS - CrS + H+ = Cr+2 + HS- - log_k -0.6304 - -delta_H -26.15 kJ/mol -# deltafH -31.9 kcal/mol - -analytic -1.1134e2 -3.5954e-2 3.8744e3 4.3815e1 6.0490e1 -# Range 0-300 - -Vm 17.33 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 76del/hal - -Cristobalite(alpha) - SiO2 = SiO2 - log_k -3.4488 - -delta_H 29.2043 kJ/mol -# deltafH -216.755 kcal/mol - -analytic -1.1936e1 9.0520e-3 4.3701e3 -1.1464e-1 -7.6568e5 -# Range 0-350 - -Vm 25.74 -# Extrapol supcrt92 -# Ref HDN+78 - -Cristobalite(beta) - SiO2 = SiO2 - log_k -3.0053 - -delta_H 24.6856 kJ/mol -# deltafH -215.675 kcal/mol - -analytic -4.7414 9.7567e-3 3.8831e3 -2.5830 -6.9636e5 -# Range 0-350 - -Vm 27.38 -# Extrapol supcrt92 -# Ref HDN+78 - -Cronstedtite-7A - Fe2Fe2SiO5(OH)4 + 10 H+ = SiO2 + 2 Fe+2 + 2 Fe+3 + 7 H2O - log_k 16.2603 - -delta_H -244.266 kJ/mol -# deltafH -697.413 kcal/mol - -analytic -2.3783e2 -7.1026e-2 1.7752e4 8.7147e1 2.7707e2 -# Range 0-300 - -Vm 110.9 # HDN+78 -# Extrapol Cp integration -# Ref 78wol - -Cu - Cu + 2 H+ + 0.5 O2 = Cu+2 + H2O - log_k 31.5118 - -delta_H -214.083 kJ/mol -# deltafH 0 kcal/mol - -analytic -7.0719e1 -2.0300e-2 1.2802e4 2.6401e1 1.9979e2 -# Range 0-300 - -Vm 7.113 -# Extrapol supcrt92 -# Ref HDN+78 - - -CuCl2 - CuCl2 = Cu+2 + 2 Cl- - log_k 3.7308 - -delta_H -48.5965 kJ/mol -# deltafH -219.874 kJ/mol - -analytic -1.7803e1 -2.4432e-2 1.5729e3 9.5104 2.6716e1 -# Range 0-200 - -Vm 39.71 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -CuCr2O4 - CuCr2O4 + 8 H+ = Cu+2 + 2 Cr+3 + 4 H2O - log_k 16.2174 - -delta_H -268.768 kJ/mol -# deltafH -307.331 kcal/mol - -analytic -1.8199e2 -1.0254e-2 2.0123e4 5.4062e1 3.4178e2 -# Range 0-200 - -Vm 42.74 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 76del/hal - -Cuprite - Cu2O + 2 H+ = H2O + 2 Cu+ - log_k -1.9031 - -delta_H 28.355 kJ/mol -# deltafH -40.83 kcal/mol - -analytic -8.6240e1 -1.1445e-2 1.7851e3 3.3041e1 2.7880e1 -# Range 0-350 - -Vm 23.437 -# Extrapol supcrt92 -# Ref HDN+78 - -Daphnite-14A - Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O - log_k 52.2821 - -delta_H -517.561 kJ/mol -# deltafH -1693.04 kcal/mol - -analytic -1.5261e2 -6.1392e-2 2.8283e4 5.1788e1 4.4137e2 -# Range 0-350 - -Vm 213.42 -# Extrapol supcrt92 -# Ref HDN+78 - -Daphnite-7A - Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O - log_k 55.6554 - -delta_H -532.326 kJ/mol -# deltafH -1689.51 kcal/mol - -analytic -1.6430e2 -6.3160e-2 2.9499e4 5.6442e1 4.6035e2 -# Range 0-300 - -Vm 221.2 -# Extrapol supcrt92 -# Ref HDN+78 - -Dawsonite - NaAlCO3(OH)2 + 3 H+ = Al+3 + HCO3- + Na+ + 2 H2O - log_k 4.3464 - -delta_H -76.3549 kJ/mol -# deltafH -1963.96 kJ/mol - -analytic -1.1393e2 -2.3487e-2 7.1758e3 4.0900e1 1.2189e2 -# Range 0-200 - -Vm 59.50 # Webmineral.com -# Extrapol Constant H approx -# Ref RHF79 - -Delafossite - CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O - log_k -6.4172 - -delta_H -18.6104 kJ/mol -# deltafH -126.904 kcal/mol - -analytic -1.5275e2 -3.5478e-2 5.1404e3 5.6437e1 8.0255e1 -# Range 0-300 - -Vm 27.52 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 74nau/ryz - -Diaspore - AlHO2 + 3 H+ = Al+3 + 2 H2O - log_k 7.1603 - -delta_H -110.42 kJ/mol -# deltafH -238.924 kcal/mol - -analytic -1.2618e2 -3.1671e-2 8.8737e3 4.5669e1 1.3850e2 -# Range 0-225 - -Vm 17.76 -# Extrapol supcrt92 -# Ref HDN+78, 95pok/hel - -Dicalcium_silicate - Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O - log_k 37.1725 - -delta_H -217.642 kJ/mol -# deltafH -2317.9 kJ/mol - -analytic -5.9723e1 -1.3682e-2 1.5461e4 2.1547e1 -3.7732e5 -# Range 0-300 - -Vm 59.11 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Diopside - CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 + 2 H2O + 2 SiO2 - log_k 20.9643 - -delta_H -133.775 kJ/mol -# deltafH -765.378 kcal/mol - -analytic 7.1240e1 1.5514e-2 8.1437e3 -3.0672e1 -5.6880e5 -# Range 0-350 - -Vm 66.09 -# Extrapol supcrt92 -# Ref HDN+78 - -Dioptase - CuSiO2(OH)2 + 2 H+ = Cu+2 + SiO2 + 2 H2O - log_k 6.0773 - -delta_H -25.2205 kJ/mol -# deltafH -1358.47 kJ/mol - -analytic 2.3913e2 6.2669e-2 -5.4030e3 -9.4420e1 -9.1834e1 -# Range 0-200 - -Vm 48.24 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 87woo/gar - -Dolomite - CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- - log_k 2.5135 - -delta_H -59.9651 kJ/mol -# deltafH -556.631 kcal/mol - -analytic -3.1782e2 -9.8179e-2 1.0845e4 1.2657e2 1.6932e2 -# Range 0-350 - -Vm 64.365 -# Extrapol supcrt92 -# Ref HDN+78 - -Dolomite-dis - CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- - log_k 4.0579 - -delta_H -72.2117 kJ/mol -# deltafH -553.704 kcal/mol - -analytic -3.1706e2 -9.7886e-2 1.1442e4 1.2604e2 1.7864e2 -# Range 0-350 - -Vm 64.39 -# Extrapol supcrt92 -# Ref HDN+78 - -Dolomite-ord - CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- - log_k 2.5135 - -delta_H -59.9651 kJ/mol -# deltafH -556.631 kcal/mol - -analytic -3.1654e2 -9.7902e-2 1.0805e4 1.2607e2 1.6870e2 -# Range 0-350 - -Vm 64.34 -# Extrapol supcrt92 -# Ref HDN+78 - -Enstatite - MgSiO3 + 2 H+ = H2O + Mg+2 + SiO2 - log_k 11.3269 - -delta_H -82.7302 kJ/mol -# deltafH -369.686 kcal/mol - -analytic -4.9278e1 -3.2832e-3 9.5205e3 1.4437e1 -5.4324e5 -# Range 0-350 - -Vm 31.276 -# Extrapol supcrt92 -# Ref HDN+78 - -Epidote - Ca2FeAl2Si3O12OH + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O - log_k 32.9296 - -delta_H -386.451 kJ/mol -# deltafH -1543.99 kcal/mol - -analytic -2.6187e1 -3.6436e-2 1.9351e4 3.3671 -3.0319e5 -# Range 0-350 - -Vm 139.2 -# Extrapol supcrt92 -# Ref HDN+78 - -Epidote-ord - FeCa2Al2(OH)(SiO4)3 + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O - log_k 32.9296 - -delta_H -386.351 kJ/mol -# deltafH -1544.02 kcal/mol - -analytic 1.9379e1 -3.2870e-2 1.5692e4 -1.1901e1 2.4485e2 -# Range 0-350 - -Vm 139.2 -# Extrapol supcrt92 -# Ref HDN+78 - -Eskolaite - Cr2O3 + 2 H2O + 1.5 O2 = 2 CrO4-2 + 4 H+ - log_k -9.1306 - -delta_H -32.6877 kJ/mol -# deltafH -1139.74 kJ/mol - -analytic -2.0411e2 -1.2809e-1 2.2197e3 9.1186e1 3.4697e1 -# Range 0-300 - -Vm 29.09 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Ettringite - Ca6Al2(SO4)3(OH)12:26H2O + 12 H+ = 2 Al+3 + 3 SO4-2 + 6 Ca+2 + 38 H2O - log_k 62.5362 - -delta_H -382.451 kJ/mol -# deltafH -4193 kcal/mol - -analytic -1.0576e3 -1.1585e-1 5.9580e4 3.8585e2 1.0121e3 -# Range 0-200 - -Vm 697.28 # Webmineral.com -# Extrapol Constant H approx -# Ref 82sar/bar - -Eu - Eu + 3 H+ + 0.75 O2 = Eu+3 + 1.5 H2O - log_k 165.1443 - -delta_H -1025.08 kJ/mol -# deltafH 0 kJ/mol - -analytic -6.5749e1 -2.8921e-2 5.4018e4 2.3561e1 8.4292e2 -# Range 0-300 - -Vm 28.97 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 85rar 2 - -Eu(OH)3 - Eu(OH)3 + 3 H+ = Eu+3 + 3 H2O - log_k 15.3482 - -delta_H -126.897 kJ/mol -# deltafH -1336.04 kJ/mol - -analytic -6.3077e1 -6.1421e-3 8.7323e3 2.0595e1 1.4831e+2 -# Range 0-200 - -Vm 38.44 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 87rar 2 - -Eu2(SO4)3:8H2O - Eu2(SO4)3:8H2O = 2 Eu+3 + 3 SO4-2 + 8 H2O - log_k -10.8524 - -delta_H -86.59 kJ/mol -# deltafH -6139.77 kJ/mol - -analytic -5.6582e1 -3.8846e-2 3.3821e3 1.8561e1 5.7452e1 -# Range 0-200 - -Vm 245.41 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 85rar 2 - -Eu2O3(cubic) - Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O - log_k 51.7818 - -delta_H -406.403 kJ/mol -# deltafH -1661.96 kJ/mol - -analytic -5.3469e1 -1.2554e-2 2.1925e4 1.4324e1 3.7233e2 -# Range 0-200 - -Vm 48.29 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 85rar 2 - -Eu2O3(monoclinic) - Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O - log_k 53.3936 - -delta_H -417.481 kJ/mol -# deltafH -1650.88 kJ/mol - -analytic -5.4022e1 -1.2627e-2 2.2508e4 1.4416e1 3.8224e2 -# Range 0-200 - -Vm 44.02 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 85rar 2 - -Eu3O4 - Eu3O4 + 8 H+ = Eu+2 + 2 Eu+3 + 4 H2O - log_k 87.0369 - -delta_H -611.249 kJ/mol -# deltafH -2270.56 kJ/mol - -analytic -1.1829e2 -2.0354e-2 3.4981e4 3.8007e1 5.9407e2 -# Range 0-200 - -Vm 64.15 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 85rar 2 - -EuCl2 - EuCl2 = Eu+2 + 2 Cl- - log_k 5.9230 - -delta_H -39.2617 kJ/mol -# deltafH -822.5 kJ/mol - -analytic -2.5741e1 -2.4956e-2 1.5713e3 1.3670e1 2.6691e1 -# Range 0-200 - -Vm 45.49 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 87rar 2 - -EuCl3 - EuCl3 = Eu+3 + 3 Cl- - log_k 19.7149 - -delta_H -170.861 kJ/mol -# deltafH -935.803 kJ/mol - -analytic 3.2865e1 -3.1877e-2 4.9792e3 -8.2294 8.4542e1 -# Range 0-200 - -Vm 52.83 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 85rar 2 - -EuCl3:6H2O - EuCl3:6H2O = Eu+3 + 3 Cl- + 6 H2O - log_k 4.9090 - -delta_H -40.0288 kJ/mol -# deltafH -2781.66 kJ/mol - -analytic -1.0987e2 -2.9851e-2 4.9991e3 4.3198e1 8.4930e1 -# Range 0-200 - -Vm 151.22 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 85rar 2 - -EuOCl - EuOCl + 2 H+ = Cl- + Eu+3 + H2O - log_k 15.6683 - -delta_H -147.173 kJ/mol -# deltafH -911.17 kJ/mol - -analytic -7.7446 -1.4960e-2 6.6242e3 2.2813 1.1249e2 -# Range 0-200 - -Vm 31.68 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 87rar 2 - -EuS - EuS + H+ = Eu+2 + HS- - log_k 14.9068 - -delta_H -96.4088 kJ/mol -# deltafH -447.302 kJ/mol - -analytic -4.1026e1 -1.5582e-2 5.7842e3 1.6639e1 9.8238e1 -# Range 0-200 - -Vm 32.03 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 85rar 2 - -EuSO4 - EuSO4 = Eu+2 + SO4-2 - log_k -8.8449 - -delta_H 33.873 kJ/mol -# deltafH -1471.08 kJ/mol - -analytic 3.0262e-1 -1.7571e-2 -3.0392e3 2.5356 -5.1610e1 -# Range 0-200 - -Vm 49.71 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 85rar 2 - -Eucryptite - LiAlSiO4 + 4 H+ = Al+3 + Li+ + SiO2 + 2 H2O - log_k 13.6106 - -delta_H -141.818 kJ/mol -# deltafH -2124.41 kJ/mol - -analytic -2.2213 -8.2498e-3 6.4838e3 -1.4183 1.0117e2 -# Range 0-300 - -Vm 53.63 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Fayalite - Fe2SiO4 + 4 H+ = SiO2 + 2 Fe+2 + 2 H2O - log_k 19.1113 - -delta_H -152.256 kJ/mol -# deltafH -354.119 kcal/mol - -analytic 1.3853e1 -3.5501e-3 7.1496e3 -6.8710e0 -6.3310e4 -# Range 0-350 - -Vm 46.39 -# Extrapol supcrt92 -# Ref HDN+78 - -Fe - Fe + 2 H+ + 0.5 O2 = Fe+2 + H2O - log_k 59.0325 - -delta_H -372.029 kJ/mol -# deltafH 0 kcal/mol - -analytic -6.2882e1 -2.0379e-2 2.0690e4 2.3673e1 3.2287e2 -# Range 0-350 - -Vm 7.092 # thermo.com.V8.R6+.tdat -# Extrapol supcrt92 -# Ref RHF79 - -Fe(OH)2 - Fe(OH)2 + 2 H+ = Fe+2 + 2 H2O - log_k 13.9045 - -delta_H -95.4089 kJ/mol -# deltafH -568.525 kJ/mol - -analytic -8.6666e1 -1.8440e-2 7.5723e3 3.2597e1 1.1818e2 -# Range 0-300 - -Vm 26.43 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Fe(OH)3 - Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O - log_k 5.6556 - -delta_H -84.0824 kJ/mol -# deltafH -823.013 kJ/mol - -analytic -1.3316e2 -3.1284e-2 7.9753e3 4.9052e1 1.2449e2 -# Range 0-300 - -Vm 34.36 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Fe2(SO4)3 - Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2 - log_k 3.2058 - -delta_H -250.806 kJ/mol -# deltafH -2577.16 kJ/mol - -analytic -5.8649e2 -2.3718e-1 2.2736e4 2.3601e2 3.5495e2 -# Range 0-300 - -Vm 130.77 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -FeO - FeO + 2 H+ = Fe+2 + H2O - log_k 13.5318 - -delta_H -106.052 kJ/mol -# deltafH -65.02 kcal/mol - -analytic -7.8750e1 -1.8268e-2 7.6852e3 2.9074e1 1.1994e2 -# Range 0-350 - -Vm 12 -# Extrapol supcrt92 -# Ref HDN+78 - -FeSO4 - FeSO4 = Fe+2 + SO4-2 - log_k 2.6565 - -delta_H -73.0878 kJ/mol -# deltafH -928.771 kJ/mol - -analytic -2.0794e2 -7.6891e-2 7.8705e3 8.3685e1 1.2287e2 -# Range 0-300 - -Vm 41.58 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Ferrite-Ca - CaFe2O4 + 8 H+ = Ca+2 + 2 Fe+3 + 4 H2O - log_k 21.5217 - -delta_H -264.738 kJ/mol -# deltafH -363.494 kcal/mol - -analytic -2.8472e2 -7.5870e-2 2.0688e4 1.0485e2 3.2289e2 -# Range 0-300 - -Vm 44.98 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 82sar/bar - -Ferrite-Cu - CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O - log_k 10.3160 - -delta_H -211.647 kJ/mol -# deltafH -965.178 kJ/mol - -analytic -3.1271e2 -7.9976e-2 1.8818e4 1.1466e2 2.9374e2 -# Range 0-300 - -Vm 44.53 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Ferrite-Dicalcium - Ca2Fe2O5 + 10 H+ = 2 Ca+2 + 2 Fe+3 + 5 H2O - log_k 56.8331 - -delta_H -475.261 kJ/mol -# deltafH -2139.26 kJ/mol - -analytic -3.6277e2 -9.5015e-2 3.3898e4 1.3506e2 5.2906e2 -# Range 0-300 - -Vm 67.18 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -Ferrite-Mg - MgFe2O4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O - log_k 21.0551 - -delta_H -280.056 kJ/mol -# deltafH -1428.42 kJ/mol - -analytic -2.8297e2 -7.4820e-2 2.1333e4 1.0295e2 3.3296e2 -# Range 0-300 - -Vm 44.57 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -Ferrite-Zn - ZnFe2O4 + 8 H+ = Zn+2 + 2 Fe+3 + 4 H2O - log_k 11.7342 - -delta_H -226.609 kJ/mol -# deltafH -1169.29 kJ/mol - -analytic -2.9809e2 -7.7263e-2 1.9067e4 1.0866e2 2.9761e2 -# Range 0-300 - -Vm 45.23 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Ferrosilite - FeSiO3 + 2 H+ = Fe+2 + H2O + SiO2 - log_k 7.4471 - -delta_H -60.6011 kJ/mol -# deltafH -285.658 kcal/mol - -analytic 9.0041 3.7917e-3 5.1625e3 -6.3009 -3.9565e5 -# Range 0-350 - -Vm 32.952 -# Extrapol supcrt92 -# Ref HDN+78 - -Forsterite - Mg2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mg+2 - log_k 27.8626 - -delta_H -205.614 kJ/mol -# deltafH -520 kcal/mol - -analytic -7.6195e1 -1.4013e-2 1.4763e4 2.5090e1 -3.0379e5 -# Range 0-350 - -Vm 43.79 -# Extrapol supcrt92 -# Ref HDN+78 - -Foshagite - Ca4Si3O9(OH)2:0.5H2O + 8 H+ = 3 SiO2 + 4 Ca+2 + 5.5 H2O - log_k 65.9210 - -delta_H -359.839 kJ/mol -# deltafH -1438.27 kcal/mol - -analytic 2.9983e1 5.5272e-3 2.3427e4 -1.3879e1 -8.9461e5 -# Range 0-300 - -Vm 154.23 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 82sar/bar - - -Gd - Gd + 3 H+ + 0.75 O2 = Gd+3 + 1.5 H2O - log_k 180.7573 - -delta_H -1106.67 kJ/mol -# deltafH 0 kJ/mol - -analytic -3.3949e2 -6.5698e-2 7.4278e4 1.2189e2 -9.7055e5 -# Range 0-300 - -Vm 19.89 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -Gehlenite - Ca2Al2SiO7 + 10 H+ = SiO2 + 2 Al+3 + 2 Ca+2 + 5 H2O - log_k 56.2997 - -delta_H -489.934 kJ/mol -# deltafH -951.225 kcal/mol - -analytic -2.1784e2 -6.7200e-2 2.9779e4 7.8488e1 4.6473e2 -# Range 0-350 - -Vm 90.24 -# Extrapol supcrt92 -# Ref HDN+78 - -Gibbsite - Al(OH)3 + 3 H+ = Al+3 + 3 H2O - log_k 7.7560 - -delta_H -102.788 kJ/mol -# deltafH -309.065 kcal/mol - -analytic -1.1403e2 -3.6453e-2 7.7236e3 4.3134e1 1.2055e2 -# Range 0-150 - -Vm 31.956 -# Extrapol supcrt92 -# Ref HDN+78, 95pok/hel - -Goethite - FeOOH + 3 H+ = Fe+3 + 2 H2O - log_k 0.5345 - -delta_H -61.9291 kJ/mol -# deltafH -559.328 kJ/mol - -analytic -6.0331e1 -1.0847e-2 4.7759e3 1.9429e1 8.1122e1 -# Range 0-200 - -Vm 20.82 -# Extrapol supcrt92, Constant H approx -# Ref Sho09, MLS+03, RHF79 match - -Greenalite - Fe3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Fe+2 + 5 H2O - log_k 22.6701 - -delta_H -165.297 kJ/mol -# deltafH -787.778 kcal/mol - -analytic -1.4187e1 -3.8377e-3 1.1710e4 1.6442 -4.8290e5 -# Range 0-350 - -Vm 115 -# Extrapol supcrt92 -# Ref HDN+78, 78wol, Wilson+06 match - -Grossular - Ca3Al2(SiO4)3 + 12 H+ = 2 Al+3 + 3 Ca+2 + 3 SiO2 + 6 H2O - log_k 51.9228 - -delta_H -432.006 kJ/mol -# deltafH -1582.74 kcal/mol - -analytic 2.9389e1 -2.2478e-2 2.0323e4 -1.4624e1 -2.5674e5 -# Range 0-350 - -Vm 125.3 -# Extrapol supcrt92 -# Ref HDN+78 - -Gypsum - CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O - log_k -4.4823 - -delta_H -1.66746 kJ/mol -# deltafH -2022.69 kJ/mol - -analytic -2.4417e2 -8.3329e-2 5.5958e3 9.9301e1 8.7389e1 -# Range 0-300 - -Vm 74.69 # Marion+05 -# Extrapol Cp integration -# Ref RHF79 - -Gyrolite - Ca2Si3O7(OH)2:1.5H2O + 4 H+ = 2 Ca+2 + 3 SiO2 + 4.5 H2O - log_k 22.9099 - -delta_H -82.862 kJ/mol -# deltafH -1176.55 kcal/mol - -analytic -2.4416e1 1.4646e-2 1.6181e4 2.3723 -1.5369e6 -# -Range 0-300 - -Vm 136.85 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 82sar/bar - -Halite - NaCl = Cl- + Na+ - log_k 1.5855 - -delta_H 3.7405 kJ/mol -# deltafH -98.26 kcal/mol - -analytic -1.0163e2 -3.4761e-2 2.2796e3 4.2802e1 3.5602e1 -# Range 0-350 - -Vm 27.015 -# Extrapol supcrt92 -# Ref HDN+78 - -Hatrurite - Ca3SiO5 + 6 H+ = SiO2 + 3 Ca+2 + 3 H2O - log_k 73.4056 - -delta_H -434.684 kJ/mol -# deltafH -700.234 kcal/mol - -analytic -4.5448e1 -1.9998e-2 2.3800e4 1.8494e1 -7.3385e4 -# Range 0-300 - -Vm 75.60 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 82sar/bar - -Hausmannite - Mn3O4 + 8 H+ = Mn+2 + 2 Mn+3 + 4 H2O - log_k 10.1598 - -delta_H -268.121 kJ/mol -# deltafH -1387.83 kJ/mol - -analytic -2.0600e2 -2.2214e-2 2.0160e4 6.2700e1 3.1464e2 -# Range 0-300 - -Vm 48.07 # Webmineral.com -# Extrapol Cp integration -# Ref RHF79 - -Heazlewoodite - Ni3S2 + 4 H+ + 0.5 O2 = H2O + 2 HS- + 3 Ni+2 - log_k 28.2477 - -delta_H -270.897 kJ/mol -# deltafH -203.012 kJ/mol - -analytic -3.5439e2 -1.1740e-1 2.1811e4 1.3919e2 3.4044e2 -# Range 0-300 - -Vm 40.95 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Hedenbergite - CaFe(SiO3)2 + 4 H+ = Ca+2 + Fe+2 + 2 H2O + 2 SiO2 - log_k 19.6060 - -delta_H -124.507 kJ/mol -# deltafH -678.276 kcal/mol - -analytic -1.9473e1 1.5288e-3 1.2910e4 2.1729 -9.0058e5 -# Range 0-350 - -Vm 68.27 -# Extrapol supcrt92 -# Ref HDN+78 - -Hematite - Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O - log_k 0.1086 - -delta_H -129.415 kJ/mol -# deltafH -197.72 kcal/mol - -analytic -2.2015e2 -6.0290e-2 1.1812e4 8.0253e1 1.8438e2 -# Range 0-350 - -Vm 30.274 -# Extrapol supcrt92 -# Ref HDN+78 - -Hercynite - FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O - log_k 28.8484 - -delta_H -345.961 kJ/mol -# deltafH -1966.45 kJ/mol - -analytic -3.1848e2 -7.9501e-2 2.5892e4 1.1483e2 4.0412e2 -# Range 0-300 - -Vm 40.75 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -Hillebrandite - Ca2SiO3(OH)2:0.17H2O + 4 H+ = SiO2 + 2 Ca+2 + 3.17 H2O - log_k 36.8190 - -delta_H -203.074 kJ/mol -# deltafH -637.404 kcal/mol - -analytic -1.9360e1 -7.5176e-3 1.1947e4 8.0558 -1.4504e5 -# Range 0-300 - -Vm 71.79 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 82sar/bar - -Huntite - CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3- - log_k 10.3010 - -delta_H -171.096 kJ/mol -# deltafH -1082.6 kcal/mol - -analytic -6.5e2 -1.9671e-1 2.4815e4 2.5688e2 3.8740e2 -# Range 0-350 - -Vm 122.9 -# Extrapol supcrt92 -# Ref HDN+78 - -Hydromagnesite - Mg5(CO3)4(OH)2:4H2O + 6 H+ = 4 HCO3- + 5 Mg+2 + 6 H2O - log_k 30.8539 - -delta_H -289.696 kJ/mol -# deltafH -1557.09 kcal/mol - -analytic -7.9288e2 -2.1448e-1 3.6749e4 3.0888e2 5.7367e2 -# Range 0-350 - -Vm 208.8 -# Extrapol supcrt92 -# Ref HDN+78 - -Hydrophilite - CaCl2 = Ca+2 + 2 Cl- - log_k 11.7916 - -delta_H -81.4545 kJ/mol -# deltafH -795.788 kJ/mol - -analytic -2.2278e2 -8.1414e-2 9.0298e3 9.2349e1 1.4097e2 -# Range 0-300 - -Vm 49.99 # Webmineral.com -# Extrapol Cp integration -# Ref RHF79 - -Hydroxyapatite - Ca5(OH)(PO4)3 + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 - log_k -3.0746 - -delta_H -191.982 kJ/mol -# deltafH -6685.52 kJ/mol - -analytic -8.5221e2 -2.9430e-1 2.8125e4 3.4044e2 4.3911e2 -# Range 0-300 - -Vm 128.9 -# Extrapol Cp integration -# Ref RHF79 - -Ice - H2O = H2O - log_k 0.1387 - -delta_H 6.74879 kJ/mol -# deltafH -69.93 kcal/mol - -analytic -2.3260e1 4.7948e-4 7.7351e2 8.3499 1.3143e1 -# Range 0-200 - -Vm 19.635 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 87kee/rup - -Ilmenite - FeTiO3 + 2 H+ + H2O = Fe+2 + Ti(OH)4 - log_k 0.9046 -# deltafH -1236.65 kJ/mol - -Vm 32.15 # Webmineral.com -# Ref RHF79 - -Jadeite - NaAl(SiO3)2 + 4 H+ = Al+3 + Na+ + 2 H2O + 2 SiO2 - log_k 8.3888 - -delta_H -84.4415 kJ/mol -# deltafH -722.116 kcal/mol - -analytic 1.5934 5.0757e-3 9.5602e3 -7.0164 -8.4454e5 -# Range 0-350 - -Vm 60.4 -# Extrapol supcrt92 -# Ref HDN+78 - -Jarosite - KFe3(SO4)2(OH)6 + 6 H+ = K+ + 2 SO4-2 + 3 Fe+3 + 6 H2O - log_k -9.3706 - -delta_H -191.343 kJ/mol -# deltafH -894.79 kcal/mol - -analytic -1.0813e2 -5.0381e-2 9.6893e3 3.2832e1 1.6457e2 -# Range 0-200 - -Vm 162.07 # Webmineral.com -# Extrapol Constant H approx -# Ref 75kas/bor - -K - K + H+ + 0.25 O2 = 0.5 H2O + K+ - log_k 70.9861 - -delta_H -392.055 kJ/mol -# deltafH 0 kJ/mol - -analytic -3.1102e1 -1.0003e-2 2.1338e4 1.3534e1 3.3296e2 -# Range 0-300 - -Vm 45.94 # Webelements.com -# Extrapol Cp integration -# Ref CWM89 - -K-Feldspar - KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 - log_k -0.2753 - -delta_H -23.9408 kJ/mol -# deltafH -949.188 kcal/mol - -analytic -1.0684 1.3111e-2 1.1671e4 -9.9129 -1.5855e6 -# Range 0-350 - -Vm 108.87 -# Extrapol supcrt92 -# Ref HDN+78 - -K2O - K2O + 2 H+ = H2O + 2 K+ - log_k 84.0405 - -delta_H -427.006 kJ/mol -# deltafH -86.8 kcal/mol - -analytic -1.8283e1 -5.2255e-3 2.3184e4 1.0553e1 3.6177e2 -# Range 0-350 - -Vm 40.085 # gfw/density -# Extrapol supcrt92 -# Ref HDN+78 - -KAl(SO4)2 - KAl(SO4)2 = Al+3 + K+ + 2 SO4-2 - log_k 3.3647 - -delta_H -139.485 kJ/mol -# deltafH -2470.29 kJ/mol - -analytic -4.2785e2 -1.6303e-1 1.5311e4 1.7312e2 2.3904e2 -# Range 0-300 - -Vm 146.71 # gfw/density -# Extrapol Cp integration -# Ref RHF79 - -Kalsilite - KAlSiO4 + 4 H+ = Al+3 + K+ + SiO2 + 2 H2O - log_k 10.8987 - -delta_H -108.583 kJ/mol -# deltafH -509.408 kcal/mol - -analytic -6.7595 -7.4301e-3 6.5380e3 1.8999e-1 -2.2880e5 -# Range 0-350 - -Vm 59.89 -# Extrapol supcrt92 -# Ref HDN+78 - -Kaolinite - Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 SiO2 + 5 H2O - log_k 6.8101 - -delta_H -151.779 kJ/mol -# deltafH -982.221 kcal/mol - -analytic 1.6835e1 -7.8939e-3 7.7636e3 -1.2190e1 -3.2354e5 -# Range 0-350 - -Vm 99.52 -# Extrapol supcrt92 -# Ref HDN+78 differ by 1.6 log K at 0C, 0.4 log K at 350C - -KerogenC128 - C128H68O7 + 141.5 O2 = 128 CO2 + 34 H2O - log_k 10740.654 - -delta_H -14623.902 kcal/mol - -analytic 23405.37 -54.726 0 0 0 0.041 -# Range 0-350 - -Vm 1320.7 -# Extrapol supcrt92 -# Ref RH98, Hel+09 - -KerogenC292 - C292H288O12 + 358 O2 = 292 CO2 + 144 H2O - log_k 27153.69 - -delta_H -36994.127 kcal/mol - -analytic 59184.26 -138.37 0 0 0 0.10 -# Range 0-350 - -Vm 3398.2 -# Extrapol supcrt92 -# Ref RH98, Hel+09 - -KerogenC515 - C515H596O72 + 628 O2 = 515 CO2 + 298 H2O - log_k 48112.16 - -delta_H -65346.703 kcal/mol - -analytic 104660.55 -244.27 0 0 0 0.183 -# Range 0-350 - -Vm 6989.3 -# Extrapol supcrt92 -# Ref RH98, Hel+09 - -Kyanite - Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O - log_k 15.6740 - -delta_H -230.919 kJ/mol -# deltafH -616.897 kcal/mol - -analytic -7.3335e1 -3.2853e-2 1.2166e4 2.3412e1 1.8986e2 -# Range 0-175 - -Vm 44.09 -# Extrapol supcrt92 -# Ref HDN+78 - -Larnite - Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O - log_k 38.4665 - -delta_H -227.061 kJ/mol -# deltafH -551.74 kcal/mol - -analytic 2.6900e1 -2.1833e-3 1.0900e4 -9.5257 -7.2537e4 -# Range 0-300 - -Vm 51.6 # HDN+78 -# Extrapol Cp integration -# Ref 82sar/bar - -Laumontite - CaAl2Si4O12:4H2O + 8 H+ = Ca+2 + 2 Al+3 + 4 SiO2 + 8 H2O - log_k 13.6667 - -delta_H -184.657 kJ/mol -# deltafH -1728.66 kcal/mol - -analytic 1.1904 8.1763e-3 1.9005e4 -1.4561e1 -1.5851e6 -# Range 0-350 - -Vm 207.55 -# Extrapol supcrt92 -# Ref HDN+78 differ by 1.7 log K at 0C, 0.1 log K at 350C - -Lawrencite - FeCl2 = Fe+2 + 2 Cl- - log_k 9.0945 - -delta_H -84.7665 kJ/mol -# deltafH -341.65 kJ/mol - -analytic -2.2798e2 -8.1819e-2 9.2620e3 9.3097e1 1.4459e2 -# Range 0-300 - -Vm 40.31 # Webmineral.com -# Extrapol Cp integration -# Ref RHF79 - -Lawsonite - CaAl2Si2O7(OH)2:H2O + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 6 H2O - log_k 22.2132 - -delta_H -244.806 kJ/mol -# deltafH -1158.1 kcal/mol - -analytic 1.3995e1 -1.7668e-2 1.0119e4 -8.3100 1.5789e2 -# Range 0-350 - -Vm 101.32 -# Extrapol supcrt92 -# Ref HDN+78 - -Li - Li + H+ +0.25 O2 = 0.5 H2O + Li+ - log_k 72.7622 - -delta_H -418.339 kJ/mol -# deltafH 0 kJ/mol - -analytic -1.0227e2 -1.8118e-2 2.6262e4 3.8056e1 -1.6166e5 -# Range 0-300 - -Vm 13.017 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -Lime - CaO + 2 H+ = Ca+2 + H2O - log_k 32.5761 - -delta_H -193.832 kJ/mol -# deltafH -151.79 kcal/mol - -analytic -7.2686e1 -1.7654e-2 1.2199e4 2.8128e1 1.9037e2 -# Range 0-350 - -Vm 16.764 -# Extrapol supcrt92 -# Ref HDN+78 - -Linnaeite - Co3S4 + 4 H+ = Co+2 + 2 Co+3 + 4 HS- - log_k -106.9017 - -delta_H 420.534 kJ/mol -# deltafH -85.81 kcal/mol - -analytic -6.0034e2 -2.0179e-1 -9.2145e3 2.3618e2 -1.4361e2 -# Range 0-300 - -Vm 63.55 # Webmineral.com -# Extrapol Cp integration -# Ref 78vau/cra - -Lizardite - Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O - log_k 30.560 - -analytic 7.886e1 -2.108e-1 0 0 0 1.637e-4 -# Range 0-300 - -Vm 107.31 -# Extrapol supcrt92 -# Ref Wilson+06 - -Lopezite - K2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 K+ - log_k -17.4366 - -delta_H 81.9227 kJ/mol -# deltafH -493.003 kcal/mol - -analytic 7.8359e1 -2.2908e-2 -9.3812e3 -2.3245e1 -1.5933e2 -# Range 0-200 - -Vm 109.93 # thermo.com.V8.R6+.tdat -# Extrapol Constant H Approx -# Ref 76del/hal - -Magnesiochromite - MgCr2O4 + 8 H+ = Mg+2 + 2 Cr+3 + 4 H2O - log_k 21.6927 - -delta_H -302.689 kJ/mol -# deltafH -1783.6 kJ/mol - -analytic -1.7376e2 -8.7429e-3 2.1600e4 5.0762e1 3.6685e2 -# Range 0-200 - -Vm 43.564 # thermo.com.V8.R6+.tdat -# Extrapol Constant H Approx -# Ref WEP+82 - -Magnesite - MgCO3 + H+ = HCO3- + Mg+2 - log_k 2.2936 - -delta_H -44.4968 kJ/mol -# deltafH -265.63 kcal/mol - -analytic -1.6665e2 -4.9469e-2 6.4344e3 6.5506e1 1.0045e2 -# Range 0-350 - -Vm 28.018 -# Extrapol supcrt92 -# Ref HDN+78 - -Magnetite - Fe3O4 + 8 H+ = Fe+2 + 2 Fe+3 + 4 H2O - log_k 10.4724 - -delta_H -216.597 kJ/mol -# deltafH -267.25 kcal/mol - -analytic -3.0510e2 -7.9919e-2 1.8709e4 1.1178e2 2.9203e2 -# Range 0-350 - -Vm 44.524 -# Extrapol supcrt92 -# Ref HDN+78 - -Malachite - Cu2CO3(OH)2 + 3 H+ = HCO3- + 2 Cu+2 + 2 H2O - log_k 5.9399 - -delta_H -76.2827 kJ/mol -# deltafH -251.9 kcal/mol - -analytic -2.7189e2 -6.9454e-2 1.1451e4 1.0511e2 1.7877e2 -# Range 0-350 - -Vm 54.86 -# Extrapol supcrt92 -# Ref HDN+78 - -Manganosite - MnO + 2 H+ = H2O + Mn+2 - log_k 17.9240 - -delta_H -121.215 kJ/mol -# deltafH -92.07 kcal/mol - -analytic -8.4114e1 -1.8490e-2 8.7792e3 3.1561e1 1.3702e2 -# Range 0-350 - -Vm 13.221 -# Extrapol supcrt92 -# Ref HDN+78 - -Margarite - CaAl4Si2O10(OH)2 + 14 H+ = Ca+2 + 2 SiO2 + 4 Al+3 + 8 H2O - log_k 41.0658 - -delta_H -522.192 kJ/mol -# deltafH -1485.8 kcal/mol - -analytic -2.3138e2 -8.2788e-2 3.0154e4 7.9148e1 4.7060e2 -# Range 0-350 - -Vm 129.4 -# Extrapol supcrt92 -# Ref HDN+78 differ by 3.3 log K at 0C, 1.1 log K at 350C - -Maximum_Microcline - KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 - log_k -0.2753 - -delta_H -23.9408 kJ/mol -# deltafH -949.188 kcal/mol - -analytic -9.4387 1.3561e-2 1.2656e4 -7.4925 -1.6795e6 -# Range 0-350 - -Vm 108.741 -# Extrapol supcrt92 -# Ref HDN+78 - -Mayenite - Ca12Al14O33 + 66 H+ = 12 Ca+2 + 14 Al+3 + 33 H2O - log_k 494.2199 - -delta_H -4056.77 kJ/mol -# deltafH -4644 kcal/mol - -analytic -1.4778e3 -2.9898e-1 2.4918e5 4.9518e2 4.2319e3 -# Range 0-200 - -Vm 517.41 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 82sar/bar - -Melanterite - FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O - log_k -2.3490 - -delta_H 11.7509 kJ/mol -# deltafH -3014.48 kJ/mol - -analytic -2.6230e2 -7.2469e-2 6.5854e3 1.0484e2 1.0284e2 -# Range 0-300 - -Vm 146.48 # Marion+08 -# Extrapol Cp integration -# Ref RHF79 - -Merwinite - MgCa3(SiO4)2 + 8 H+ = Mg+2 + 2 SiO2 + 3 Ca+2 + 4 H2O - log_k 68.5140 - -delta_H -430.069 kJ/mol -# deltafH -1090.8 kcal/mol - -analytic -2.2524e2 -4.2525e-2 3.5619e4 7.9984e1 -9.8259e5 -# Range 0-350 - -Vm 104.4 -# Extrapol supcrt92 -# Ref HDN+78 - -Mesolite - Na.676Ca.657Al1.99Si3.01O10:2.647H2O + 7.96 H+ = 0.657 Ca+2 + 0.676 Na+ + 1.99 Al+3 + 3.01 SiO2 + 6.627 H2O - log_k 13.6191 - -delta_H -179.744 kJ/mol -# deltafH -5947.05 kJ/mol - -analytic 7.1993 5.9356e-3 1.4717e4 -1.3627e1 -9.8863e5 -# Range 0-300 - -Vm 171.2 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 89db 6 - -Mg - Mg + 2 H+ + 0.5 O2 = H2O + Mg+2 - log_k 122.5365 - -delta_H -745.731 kJ/mol -# deltafH 0 kJ/mol - -analytic -6.5988e1 -1.9356e-2 4.0318e4 2.3862e1 6.2914e2 -# Range 0-300 - -Vm 13.996 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -MgOHCl - MgOHCl + H+ = Cl- + H2O + Mg+2 - log_k 15.9138 - -delta_H -118.897 kJ/mol -# deltafH -191.2 kcal/mol - -analytic -1.6614e2 -4.9715e-2 1.0311e4 6.5578e1 1.6093e2 -# Range 0-300 - -Vm 33.23 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 73bar/kna - -MgSO4 - MgSO4 = Mg+2 + SO4-2 - log_k 4.8781 - -delta_H -90.6421 kJ/mol -# deltafH -1284.92 kJ/mol - -analytic -2.2439e2 -7.9688e-2 9.3058e3 8.9622e1 1.4527e2 -# Range 0-300 - -Vm 45.25 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Millerite - NiS + H+ = HS- + Ni+2 - log_k -8.0345 - -delta_H 12.089 kJ/mol -# deltafH -82.171 kJ/mol - -analytic -1.4848e2 -4.8834e-2 2.6981e3 5.8976e1 4.2145e1 -# Range 0-300 - -Vm 16.89 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Minnesotaite - Fe3Si4O10(OH)2 + 6 H+ = 3 Fe+2 + 4 H2O + 4 SiO2 - log_k 13.9805 - -delta_H -105.211 kJ/mol -# deltafH -1153.37 kcal/mol - -analytic -1.8812e1 1.7261e-2 1.9804e4 -6.4410 -2.0433e6 -# Range 0-300 - -Vm 147.86 # HDN+78 -# Extrapol Cp integration -# Ref 78wol, Wilson+06 differ by 2.6 log K at 0C, 1.6 log K at 350C - -Mirabilite - Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O - log_k -1.1398 - -delta_H 79.4128 kJ/mol -# deltafH -4328 kJ/mol - -analytic -2.1877e2 -3.6692e-3 5.9214e3 8.0361e1 1.0063e2 -# Range 0-200 - -Vm 219.80 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref RHF79 - -Mn - Mn + 2 H+ + 0.5 O2 = H2O + Mn+2 - log_k 82.9505 - -delta_H -500.369 kJ/mol -# deltafH 0 kJ/mol - -analytic -6.5558e1 -2.0429e-2 2.7571e4 2.5098e1 4.3024e2 -# Range 0-300 - -Vm 7.354 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -Mn(OH)2(am) - Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O - log_k 15.3102 - -delta_H -97.1779 kJ/mol -# deltafH -695.096 kJ/mol - -analytic -7.8518e1 -7.5357e-3 8.0198e3 2.7955e1 1.3621e2 -# Range 0-200 - -Vm 22.36 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -MnCl2:2H2O - MnCl2:2H2O = Mn+2 + 2 Cl- + 2 H2O - log_k 4.0067 - -delta_H -34.4222 kJ/mol -# deltafH -1092.01 kJ/mol - -analytic -6.2823e1 -2.3959e-2 2.9931e3 2.5834e1 5.0850e1 -# Range 0-200 - -Vm 71.12 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -MnCl2:4H2O - MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O - log_k 2.7563 - -delta_H -10.7019 kJ/mol -# deltafH -1687.41 kJ/mol - -analytic -1.1049e2 -2.3376e-2 4.0458e3 4.3097e1 6.8742e1 -# Range 0-200 - -Vm 98.46 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -MnCl2:H2O - MnCl2:H2O = H2O + Mn+2 + 2 Cl- - log_k 5.5517 - -delta_H -50.8019 kJ/mol -# deltafH -789.793 kJ/mol - -analytic -4.5051e1 -2.5923e-2 2.8739e3 1.9674e1 4.8818e1 -# Range 0-200 - -Vm 42.27 # gfw/density -# Extrapol Constant H approx -# Ref WEP+82 - -MnSO4 - MnSO4 = Mn+2 + SO4-2 - log_k 2.6561 - -delta_H -64.8718 kJ/mol -# deltafH -1065.33 kJ/mol - -analytic -2.3088e2 -8.2694e-2 8.1653e3 9.3256e1 1.2748e2 -# Range 0-300 - -Vm 46.46 # gfw/density -# Extrapol Cp integration -# Ref RHF79 - -Mo - Mo + 1.5 O2 + H2O = MoO4-2 + 2 H+ - log_k 109.3230 - -delta_H -693.845 kJ/mol -# deltafH 0 kJ/mol - -analytic -2.0021e2 -8.3006e-2 4.1629e4 8.0219e1 -3.4570e5 -# Range 0-300 - -Vm 9.387 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -Molysite - FeCl3 = Fe+3 + 3 Cl- - log_k 13.5517 - -delta_H -151.579 kJ/mol -# deltafH -399.24 kJ/mol - -analytic -3.1810e2 -1.2357e-1 1.3860e4 1.3010e2 2.1637e2 -# Range 0-300 - -Vm 55.86 # Webmineral.com -# Extrapol Cp integration -# Ref RHF79 - -Monohydrocalcite - CaCO3:H2O + H+ = Ca+2 + H2O + HCO3- - log_k 2.6824 - -delta_H -20.5648 kJ/mol -# deltafH -1498.29 kJ/mol - -analytic -7.2614e1 -1.7217e-2 3.1850e3 2.8185e1 5.4111e1 -# Range 0-200 - -Vm 49.62 # Webmineral.com -# Extrapol Constant H approx -# Ref RHF79 - -Monticellite - CaMgSiO4 + 4 H+ = Ca+2 + Mg+2 + SiO2 + 2 H2O - log_k 29.5852 - -delta_H -195.711 kJ/mol -# deltafH -540.8 kcal/mol - -analytic 1.5730e1 -3.5567e-3 9.0789e3 -6.3007 1.4166e2 -# Range 0-300 - -Vm 51.47 -# Extrapol supcrt92 -# Ref HDN+78 - -Montmor-Ca - Ca.175Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.175 Ca+2 + 0.35 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2 - log_k 2.4952 - -delta_H -100.154 kJ/mol -# deltafH -1361.5 kcal/mol - -analytic 2.459e1 -9.080e-2 0 0 0 5.223e-5 -# Range 0-300 - -Vm 136.007 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 88db 3 match - -Montmor-K - K.35Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.35 K+ + 0.35 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2 - log_k 2.1423 - -delta_H -88.184 kJ/mol -# deltafH -1362.83 kcal/mol - -analytic 2.022e1 -7.624e-2 0 0 0 4.102e-5 -# Range 0-300 - -Vm 140.140 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 88db 3 match - -Montmor-Mg - Mg.525Al1.65Si4O10(OH)2 + 6 H+ = 0.525 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2 - log_k 2.3879 - -delta_H -102.608 kJ/mol -# deltafH -1357.87 kcal/mol - -analytic 2.381e1 -9.031e-2 0 0 0 5.203e-5 -# Range 0-300 - -Vm 135.042 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 88db 3 match - -Montmor-Na - Na.35Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.35 Mg+2 + 0.35 Na+ + 1.65 Al+3 + 4 H2O + 4 SiO2 - log_k 2.4844 - -delta_H -93.2165 kJ/mol -# deltafH -1360.69 kcal/mol - -analytic 2.348e1 -8.604e-2 0 0 0 4.951e-5 -# Range 0-300 - -Vm 137.449 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 88db 3 match, but differ from Wilson+06 by 3.4 log K at 0C, 1.7 log K at 300C - -Mordenite - Ca.2895Na.361Al.94Si5.06O12:3.468H2O + 3.76 H+ = 0.2895 Ca+2 + 0.361 Na+ + 0.94 Al+3 + 5.06 SiO2 + 5.348 H2O - log_k -5.1969 - -delta_H 16.7517 kJ/mol -# deltafH -6736.64 kJ/mol - -analytic -5.4675e1 3.2513e-2 2.3412e4 -1.0419 -3.2292e6 -# Range 0-300 - -Vm 209.90 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 91joh/tas - -Morenosite - NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O - log_k -2.0140 - -delta_H 12.0185 kJ/mol -# deltafH -2976.46 kJ/mol - -analytic -2.6654e2 -7.2132e-2 6.7983e3 1.0636e2 1.0616e2 -# Range 0-300 - -Vm 144.17 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Muscovite - KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 SiO2 + 6 H2O - log_k 13.5858 - -delta_H -243.224 kJ/mol -# deltafH -1427.41 kcal/mol - -analytic 3.3085e1 -1.2425e-2 1.2477e4 -2.0865e1 -5.4692e5 -# Range 0-350 - -Vm 140.71 -# Extrapol supcrt92 -# Ref HDN+78 - -Na - Na + H+ + 0.25 O2 = 0.5 H2O + Na+ - log_k 67.3804 - -delta_H -380.185 kJ/mol -# deltafH 0 kJ/mol - -analytic -4.0458e1 -8.7899e-3 2.1223e4 1.5927e1 -1.2715e4 -# Range 0-300 - -Vm 23.812 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -Na2CO3 - Na2CO3 + H+ = HCO3- + 2 Na+ - log_k 11.1822 - -delta_H -39.8526 kJ/mol -# deltafH -1130.68 kJ/mol - -analytic -1.5495e2 -4.3374e-2 6.4821e3 6.3571e1 1.0119e2 -# Range 0-300 - -Vm 41.86 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Na2CO3:7H2O - Na2CO3:7H2O + H+ = HCO3- + 2 Na+ + 7 H2O - log_k 9.9459 - -delta_H 27.7881 kJ/mol -# deltafH -3199.19 kJ/mol - -analytic -2.0593e2 -3.4509e-3 8.1601e3 7.6594e1 1.3864e2 -# Range 0-200 - -Vm 153.71 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -Na2Cr2O7 - Na2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 Na+ - log_k -10.1597 - -delta_H 21.9702 kJ/mol -# deltafH -473 kcal/mol - -analytic 4.4885e1 -2.4919e-2 -5.0321e3 -1.2430e1 -8.5468e1 -# Range 0-200 - -Vm 103.96 # gfw/density -# Extrapol Constant H approx -# Ref 76del/hal - -Na2CrO4 - Na2CrO4 = CrO4-2 + 2 Na+ - log_k 2.9103 - -delta_H -19.5225 kJ/mol -# deltafH -320.8 kcal/mol - -analytic 5.4985 -9.9008e-3 1.0510e2 -# Range 0-200 - -Vm 59.48 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 76del/hal - -Na2O - Na2O + 2 H+ = H2O + 2 Na+ - log_k 67.4269 - -delta_H -351.636 kJ/mol -# deltafH -99.14 kcal/mol - -analytic -6.3585e1 -8.4695e-3 2.0923e4 2.5601e1 3.2651e2 -# Range 0-350 - -Vm 25 -# Extrapol supcrt92 -# Ref HDN+78 - -Na2SiO3 - Na2SiO3 + 2 H+ = H2O + SiO2 + 2 Na+ - log_k 22.2418 - -delta_H -82.7093 kJ/mol -# deltafH -373.19 kcal/mol - -analytic -3.4928e1 5.6905e-3 1.0284e4 1.1197e1 -6.0134e5 -# Range 0-300 - -Vm 50.86 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 73bar/kna - -Na2U2O7 - Na2U2O7 + 6 H+ = 2 Na+ + 2 UO2+2 + 3 H2O - log_k 22.5917 - -delta_H -172.314 kJ/mol -# deltafH -3203.8 kJ/mol - -analytic -8.6640e1 -1.0903e-2 1.1841e4 2.9406e1 1.8479e2 -# Range 0-300 - -Vm 95.34 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 92gre/fug - -NaFeO2 - NaFeO2 + 4 H+ = Fe+3 + Na+ + 2 H2O - log_k 19.8899 - -delta_H -163.339 kJ/mol -# deltafH -698.218 kJ/mol - -analytic -7.0047e1 -9.6226e-3 1.0647e4 2.3071e1 1.8082e2 -# Range 0-200 - -Vm 33.48 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -NaUO3 - NaUO3 + 2 H+ = H2O + Na+ + UO2+ - log_k 8.3371 - -delta_H -56.365 kJ/mol -# deltafH -1494.9 kJ/mol - -analytic -3.6363e1 7.0505e-4 4.5359e3 1.1828e1 7.0790e1 -# Range 0-300 - -Vm 42.56 # gfw/density -# Extrapol Cp integration -# Ref 92gre/fug - -Nahcolite - NaHCO3 = HCO3- + Na+ - log_k -0.1118 - -delta_H 17.0247 kJ/mol -# deltafH -226.4 kcal/mol - -analytic -2.2282e2 -5.9693e-2 5.4887e3 8.9744e1 8.5712e1 -# Range 0-300 - -Vm 38.62 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 73bar/kna - -Nantokite - CuCl = Cl- + Cu+ - log_k -6.7623 - -delta_H 41.9296 kJ/mol -# deltafH -137.329 kJ/mol - -analytic -2.2442e1 -1.1201e-2 -1.8709e3 1.0221e1 -3.1763e1 -# Range 0-200 - -Vm 23.92 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -Natrolite - Na2Al2Si3O10:2H2O + 8 H+ = 2 Al+3 + 2 Na+ + 3 SiO2 + 6 H2O - log_k 18.5204 - -delta_H -186.971 kJ/mol -# deltafH -5718.56 kJ/mol - -analytic -2.7712e1 -2.7963e-3 1.6075e4 1.5332 -9.5765e5 -# Range 0-300 - -Vm 169.72 # HDN+78 -# Extrapol Cp integration -# Ref 83joh/flo - -Natron - Na2CO3:10H2O + H+ = HCO3- + 2 Na+ + 10 H2O - log_k 9.6102 - -delta_H 50.4781 kJ/mol -# deltafH -4079.39 kJ/mol - -analytic -1.9981e2 -2.9247e-2 5.2937e3 8.0973e1 8.2662e1 -# Range 0-300 - -Vm 195.99 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Natrosilite - Na2Si2O5 + 2 H+ = H2O + 2 Na+ + 2 SiO2 - log_k 18.1337 - -delta_H -51.7686 kJ/mol -# deltafH -590.36 kcal/mol - -analytic -2.7628e1 1.6865e-2 1.3302e4 4.2356 -1.2828e6 -# Range 0-300 - -Vm 72.57 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 77bar/kna - -Nepheline - NaAlSiO4 + 4 H+ = Al+3 + Na+ + SiO2 + 2 H2O - log_k 13.8006 - -delta_H -135.068 kJ/mol -# deltafH -500.241 kcal/mol - -analytic -2.4856e1 -8.8171e-3 8.5653e3 6.0904 -2.2786e5 -# Range 0-350 - -Vm 54.16 -# Extrapol supcrt92 -# Ref HDN+78 - -Nesquehonite - MgCO3:3H2O + H+ = HCO3- + Mg+2 + 3 H2O - log_k 4.9955 - -delta_H -36.1498 kJ/mol -# deltafH -472.576 kcal/mol - -analytic 1.3771e2 -6.0397e-2 -3.5049e4 -1.8831e1 4.4213e6 -# Range 0-50 - -Vm 74.79 -# Extrapol supcrt92 -# Ref HDN+78 - -NH4Cl - NH4Cl = NH4+ + Cl- - log_k 1.3252 - -analytic -3.078 1.550e-2 0 0 0 -3.451e-6 -# Range 0-30 - -Vm 34.96 -# Extrapol Marion+12 -# Ref Marion+12, WangLi11 match - -NH4-feldspar # Buddingtonite (sometimes with +0.5 H2O, especially at low temp) - NH4AlSi3O8 + 4H+ = NH4+ + Al+3 + 3 SiO2 + 2 H2O - log_k -2.7243 - -analytic -7.434e1 3.080e-1 0 0 0 -2.270e-4 -# Range 25-325 - -Vm 114.78 # Webmineral.com (Hovis04: 109.08-112.23) -# Extrapol N17 -# Ref Wat81 - -NH4HCO3 - NH4HCO3 = NH4+ + HCO3- - log_k -0.0207 - -analytic -1.587e1 9.703e-2 0 0 0 -1.472e-4 -# Range 0-40 - -Vm 50.04 -# Extrapol Marion+12 -# Ref Marion+12 - -NH4-muscovite # Tobelite - NH4Al3Si3O10(OH)2 + 10 H+ = NH4+ + 3 Al+3 + 3 SiO2 + 6 H2O - log_k 6.8109 - -analytical -6.638e1 3.170e-1 0 0 0 -2.386e-4 -# Range 25-325 - -Vm 146.07 # Hovis04 -# Extrapol N17 -# Ref Wat81 - -Ni - Ni + 2 H+ + 0.5 O2 = H2O + Ni+2 - log_k 50.9914 - -delta_H -333.745 kJ/mol -# deltafH 0 kcal/mol - -analytic -5.8308e1 -2.0133e-2 1.8444e4 2.1590e1 2.8781e2 -# Range 0-350 - -Vm 6.588 -# Extrapol supcrt92 -# Ref HDN+78 - -Ni(OH)2 - Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O - log_k 12.7485 - -delta_H -95.6523 kJ/mol -# deltafH -529.998 kJ/mol - -analytic -6.5279e1 -5.9499e-3 7.3471e3 2.2290e1 1.2479e2 -# Range 0-200 - -Vm 22.34 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -Ni2SiO4 - Ni2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Ni+2 - log_k 14.3416 - -delta_H -127.629 kJ/mol -# deltafH -341.705 kcal/mol - -analytic -4.0414e1 -1.1194e-2 9.6515e3 1.2026e1 -3.6336e5 -# Range 0-300 - -Vm 42.61 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 74nau/ryz - -NiCl2 - NiCl2 = Ni+2 + 2 Cl- - log_k 8.6113 - -delta_H -82.7969 kJ/mol -# deltafH -305.336 kJ/mol - -analytic -1.2416 -2.3139e-2 2.6529e3 3.1696 4.5052e1 -# Range 0-200 - -Vm 36.70 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -NiCl2:2H2O - NiCl2:2H2O = Ni+2 + 2 Cl- + 2 H2O - log_k 3.9327 - -delta_H -37.6746 kJ/mol -# deltafH -922.135 kJ/mol - -analytic -4.8814e1 -2.2602e-2 2.5951e3 2.0518e1 4.4086e1 -# Range 0-200 - -Vm 64.07 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -NiSO4 - NiSO4 = Ni+2 + SO4-2 - log_k 5.3197 - -delta_H -90.5092 kJ/mol -# deltafH -873.066 kJ/mol - -analytic -1.8878e2 -7.6403e-2 7.9412e3 7.6866e1 1.2397e2 -# Range 0-300 - -Vm 42.05 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -NiSO4:6H2O(alpha) - NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O - log_k -2.0072 - -delta_H 4.37983 kJ/mol -# deltafH -2682.99 kJ/mol - -analytic -1.1937e2 -1.3785e-2 4.1543e3 4.3454e1 7.0587e1 -# Range 0-200 - -Vm 126.6 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -Nickelbischofite - NiCl2:6H2O = Ni+2 + 2 Cl- + 6 H2O - log_k 3.1681 - -delta_H 0.064088 kJ/mol -# deltafH -2103.23 kJ/mol - -analytic -1.4340e2 -2.1257e-2 5.1858e3 5.4759e1 8.8112e1 -# Range 0-200 - -Vm 123.15 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -Ningyoite - CaUP2O8:2H2O + 2 H+ = Ca+2 + U+4 + 2 H2O + 2 HPO4-2 - log_k -29.7931 - -delta_H -36.4769 kJ/mol -# deltafH -1016.65 kcal/mol - -analytic -1.0274e2 -4.9041e-2 1.7779e3 3.2973e1 3.0227e1 -# Range 0-200 - -Vm 116.77 # Webmineral.com -# Extrapol Constant H approx -# Ref 78lan - -Niter - KNO3 = K+ + NO3- - log_k -0.2061 - -delta_H 35.4794 kJ/mol -# deltafH -494.46 kJ/mol - -analytic -6.5607e1 -2.8165e-2 -4.0131e2 3.0361e1 -6.2425 -# Range 0-300 - -Vm 48.04 # Marion+05 -# Extrapol Cp integration -# Ref RHF79 - -Nontronite-Ca - Ca.175Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O - log_k -11.5822 - -delta_H -38.138 kJ/mol -# deltafH -1166.7 kcal/mol - -analytic 3.697 -4.892e-2 0 0 0 1.489e-5 -# Range 0-300 - -Vm 137.780 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 78wol differ by 2.6 log K at 0C, 0.2 log K at 300C - -Nontronite-K - K.35Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.35 Al+3 + 0.35 K+ + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O - log_k -11.8648 - -delta_H -26.5822 kJ/mol -# deltafH -1167.93 kcal/mol - -analytic -1.959 -3.115e-2 0 0 0 1.139e-6 -# Range 0-300 - -Vm 141.913 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 78wol differ by 1.1 log K at 0C, 0.5 log K at 300C - -Nontronite-Mg - Mg.175Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.175 Mg+2 + 0.35 Al+3 + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O - log_k -11.6200 - -delta_H -41.1779 kJ/mol -# deltafH -1162.93 kcal/mol - -analytic 2.476 -4.730e-2 0 0 0 1.382e-5 -# Range 0-300 - -Vm 136.815 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 78wol - -Nontronite-Na - Na.35Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.35 Al+3 + 0.35 Na+ + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O - log_k -11.5263 - -delta_H -31.5687 kJ/mol -# deltafH -1165.8 kcal/mol - -analytic 1.106 -4.045e-2 0 0 0 9.229e-6 -# Range 0-300 - -Vm 139.221 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 78wol differ by 1.7 log K at 0C, 0.2 log K at 300C - -Okenite - CaSi2O4(OH)2:H2O + 2 H+ = Ca+2 + 2 SiO2 + 3 H2O - log_k 10.3816 - -delta_H -19.4974 kJ/mol -# deltafH -749.641 kcal/mol - -analytic -7.7353e1 1.5091e-2 1.3023e4 2.1337e1 -1.1831e6 -# Range 0-300 - -Vm 94.77 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 82sar/bar - -P - P + 1.5 H2O + 1.25 O2 = HPO4-2 + 2 H+ - log_k 132.1032 - -delta_H -848.157 kJ/mol -# deltafH 0 kJ/mol - -analytic -9.2727e1 -6.8342e-2 4.3465e4 4.0156e1 6.7826e2 -# Range 0-300 - -Vm 17.2 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -Paragonite - NaAl3Si3O10(OH)2 + 10 H+ = Na+ + 3 Al+3 + 3 SiO2 + 6 H2O - log_k 17.5220 - -delta_H -275.056 kJ/mol -# deltafH -1416.96 kcal/mol - -analytic 3.5507e1 -1.0720e-2 1.3519e4 -2.2283e1 -4.5657e5 -# Range 0-350 - -Vm 132.53 -# Extrapol supcrt92 -# Ref HDN+78, differ by 2.5 log K at 0C, 0.6 log K at 350C, but match Wilson+06 - -Pargasite - NaCa2Al3Mg4Si6O22(OH)2 + 22 H+ = Na+ + 2 Ca+2 + 3 Al+3 + 4 Mg+2 + 6 SiO2 + 12 H2O - log_k 101.9939 - -delta_H -880.205 kJ/mol -# deltafH -3016.62 kcal/mol - -analytic -6.7889e1 -3.7817e-2 5.0493e4 9.2705 -1.0163e6 -# Range 0-350 - -Vm 273.5 -# Extrapol supcrt92 -# Ref HDN+78 - -Periclase - MgO + 2 H+ = H2O + Mg+2 - log_k 21.3354 - -delta_H -150.139 kJ/mol -# deltafH -143.8 kcal/mol - -analytic -8.8465e1 -1.8390e-2 1.0414e4 3.2469e1 1.6253e2 -# Range 0-350 - -Vm 11.248 -# Extrapol supcrt92 -# Ref HDN+78 - -Petalite - LiAlSi4O10 + 4 H+ = Al+3 + Li+ + 2 H2O + 4 SiO2 - log_k -3.8153 - -delta_H -13.1739 kJ/mol -# deltafH -4886.15 kJ/mol - -analytic -6.6355 2.4316e-2 1.5949e4 -1.3341e1 -2.2265e6 -# Range 0-300 - -Vm 128.4 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Phlogopite - KAlMg3Si3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Mg+2 + 3 SiO2 + 6 H2O - log_k 37.4400 - -delta_H -310.503 kJ/mol -# deltafH -1488.07 kcal/mol - -analytic -8.7730e1 -1.7253e-2 2.3748e4 2.4465e1 -8.9045e5 -# Range 0-350 - -Vm 149.66 -# Extrapol supcrt92 -# Ref HDN+78 - -Polydymite - Ni3S4 + 2 H+ = S2-2 + 2 HS- + 3 Ni+2 - log_k -48.9062 -# deltafH -78.014 kcal/mol - -analytic -1.8030e1 -4.6945e-2 -1.1557e4 8.8339 -1.9625e2 -# Range 0-200 - -Vm 64.14 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 78vau/cra - -Portlandite - Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O - log_k 22.5552 - -delta_H -128.686 kJ/mol -# deltafH -986.074 kJ/mol - -analytic -8.3848e1 -1.8373e-2 9.3154e3 3.2584e1 1.4538e2 -# Range 0-300 - -Vm 33.056 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -Prehnite - Ca2Al2Si3O10(OH)2 + 10 H+ = 2 Al+3 + 2 Ca+2 + 3 SiO2 + 6 H2O - log_k 32.9305 - -delta_H -311.875 kJ/mol -# deltafH -1481.65 kcal/mol - -analytic -3.5763e1 -2.1396e-2 2.0167e4 6.3554 -7.4967e5 -# Range 0-350 - -Vm 140.33 -# Extrapol supcrt92 -# Ref HDN+78 - -Pseudowollastonite - CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2 - log_k 13.9997 - -delta_H -79.4625 kJ/mol -# deltafH -388.9 kcal/mol - -analytic 2.6691e1 6.3323e-3 5.5723e3 -1.1822e1 -3.6038e5 -# Range 0-300 - -Vm 40.08 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 77bar/kna - -Pyridine - C5H5N + 6.25 O2 = 5 CO2 + 2.5 H2O + 0.5 N2 - log_k 490.7474 - -delta_H -669.9574 kcal/mol - -analytic 1071.04 -2.50773 0 0 0 0.00188 -# Range 0-350 - -Vm 64.4 -# Extrapol supcrt92 -# Ref Hel+98 - -Pyrite - FeS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Fe+2 + 1.75 HS- - log_k -24.6534 - -delta_H 109.535 kJ/mol -# deltafH -41 kcal/mol - -analytic -2.4195e2 -8.7948e-2 -6.2911e2 9.9248e1 -9.7454 -# Range 0-350 - -Vm 23.94 -# Extrapol supcrt92 -# Ref HDN+78 - -Pyrolusite - MnO2 = 0.5 Mn+2 + 0.5 MnO4-2 - log_k -17.6439 - -delta_H 83.3804 kJ/mol -# deltafH -520.031 kJ/mol - -analytic -1.1541e2 -4.1665e-2 -1.8960e3 4.7094e1 -2.9551e1 -# Range 0-300 - -Vm 18.38 # Webmineral.com -# Extrapol Cp integration -# Ref RHF79 - -Pyrophyllite - Al2Si4O10(OH)2 + 6 H+ = 2 Al+3 + 4 H2O + 4 SiO2 - log_k 0.4397 - -delta_H -102.161 kJ/mol -# deltafH -1345.31 kcal/mol - -analytic 1.1066e1 1.2707e-2 1.6417e4 -1.9596e1 -1.8791e6 -# Range 0-350 - -Vm 126.6 -# Extrapol supcrt92 -# Ref HDN+78, Wilson+06 match - -Pyrrhotite - FeS + H+ = Fe+2 + HS- - log_k -3.7193 - -delta_H -7.9496 kJ/mol -# deltafH -24 kcal/mol - -analytic -1.5785e2 -5.2258e-2 3.9711e3 6.3195e1 6.2012e1 -# Range 0-350 - -Vm 18.2 -# Extrapol supcrt92 -# Ref HDN+78 - -Quartz - SiO2 = SiO2 - log_k -3.9993 - -delta_H 32.949 kJ/mol -# deltafH -217.65 kcal/mol - -analytic 7.7698e-2 1.0612e-2 3.4651e3 -4.3551 -7.2138e5 -# Range 0-350 - -Vm 22.68 -# Extrapol supcrt92 -# Ref HDN+78 - -Rankinite - Ca3Si2O7 + 6 H+ = 2 SiO2 + 3 Ca+2 + 3 H2O - log_k 51.9078 - -delta_H -302.089 kJ/mol -# deltafH -941.7 kcal/mol - -analytic -9.6393e1 -1.6592e-2 2.4832e4 3.2541e1 -9.4630e5 -# Range 0-300 - -Vm 96.13 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 77bar/kna - -Rhodochrosite - MnCO3 + H+ = HCO3- + Mn+2 - log_k -0.1928 - -delta_H -21.3426 kJ/mol -# deltafH -212.521 kcal/mol - -analytic -1.6195e2 -4.9344e-2 5.0937e3 6.4402e1 7.9531e1 -# Range 0-350 - -Vm 31.075 -# Extrapol supcrt92 -# Ref HDN+78 - -Rhodonite - MnSiO3 + 2 H+ = H2O + Mn+2 + SiO2 - log_k 9.7301 - -delta_H -64.7121 kJ/mol -# deltafH -1319.42 kJ/mol - -analytic 2.0585e1 4.9941e-3 4.5816e3 -9.8212 -3.0658e5 -# Range 0-300 - -Vm 35.87 # Webmineral.com -# Extrapol Cp integration -# Ref RHF79 - -Ripidolite - Mg3Fe2Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 2 Fe+2 + 3 Mg+2 + 3 SiO2 + 12 H2O - log_k 60.9638 - -delta_H -572.472 kJ/mol -# deltafH -1947.87 kcal/mol - -analytic 2.122e2 -6.025e-1 0 0 0 4.579e-4 -# Range 0-300 - -Vm 208.614 -# Extrapol supcrt92 -# Ref Catalano13 - -Rutherfordine - UO2CO3 + H+ = HCO3- + UO2+2 - log_k -4.1064 - -delta_H -19.4032 kJ/mol -# deltafH -1689.53 kJ/mol - -analytic -8.8224e1 -3.1434e-2 2.6675e3 3.4161e1 4.1650e1 -# Range 0-300 - -Vm 57.90 # Webmineral.com -# Extrapol Cp integration -# Ref 92gre/fug - -Rutile - TiO2 + 2 H2O = Ti(OH)4 - log_k -9.6452 -# deltafH -226.107 kcal/mol - -Vm 18.82 -# Ref RHF79 - -S - S + H2O = 0.5 O2 + H+ + HS- - log_k -45.0980 - -delta_H 263.663 kJ/mol -# deltafH 0 kJ/mol - -analytic -8.8928e1 -2.8454e-2 -1.1516e4 3.6747e1 -1.7966e2 -# Range 0-300 - -Vm 15.511 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -Saleeite - Mg(UO2)2(PO4)2 + 2 H+ = Mg+2 + 2 HPO4-2 + 2 UO2+2 - log_k -19.4575 - -delta_H -110.816 kJ/mol -# deltafH -1189.61 kcal/mol - -analytic -6.0028e1 -4.4391e-2 3.9168e3 1.6428e1 6.6533e1 -# Range 0-200 - -Vm 285.77 # Webmineral.com -# Extrapol Constant H approx -# Ref 78lan - -Sanidine_high - KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 - log_k 0.9239 - -delta_H -35.0284 kJ/mol -# deltafH -946.538 kcal/mol - -analytic -3.4889 1.4495e-2 1.2856e4 -9.8978 -1.6572e6 -# Range 0-350 - -Vm 109.008 -# Extrapol supcrt92 -# Ref HDN+78 - -Saponite-Fe-Ca - Ca.175Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O - log_k 20.3624 - -analytic 5.992e1 -1.681e-1 0 0 0 1.174e-4 -# Range 0-300 - -Vm 143.506 -# Extrapol supcrt92 -# Ref Catalano13 - -Saponite-Fe-Fe - Fe3.175Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 3.175 Fe+2 + 3.65 SiO2 + 4.7 H2O - log_k 18.9359 - -analytic 5.762e1 -1.630e-1 0 0 0 1.099e-4 -# Range 0-300 - -Vm 142.672 -# Extrapol supcrt92 -# Ref Catalano13 - -Saponite-Fe-K - K.35Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 K+ + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O - log_k 18.7937 - -analytic 5.427e1 -1.504e-1 0 0 0 1.037e-4 -# Range 0-300 - -Vm 147.639 -# Extrapol supcrt92 -# Ref Catalano13 - -Saponite-Fe-Mg - Mg.175Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Mg+2 + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O - log_k 19.5290 - -analytic 5.870e1 -1.665e-1 0 0 0 1.163e-4 -# Range 0-300 - -Vm 142.541 -# Extrapol supcrt92 -# Ref Catalano13 - -Saponite-Fe-Na - Na.35Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Na+ + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O - log_k 19.7977 - -analytic 5.733e1 -1.597e-1 0 0 0 1.117e-4 -# Range 0-300 - -Vm 144.947 -# Extrapol supcrt92 -# Ref Catalano13 - -Saponite-Mg-Ca - Ca.175Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O - log_k 26.2900 - -delta_H -207.971 kJ/mol -# deltafH -1436.51 kcal/mol - -analytic 8.088e1 -2.233e-1 0 0 0 1.655e-4 -# Range 0-300 - -Vm 141.250 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 78wol match - -Saponite-Mg-Fe - Fe.175Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Fe+2 + 0.35 Al+3 + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O - log_k 27.6789 - -analytic 7.825e1 -2.180e-1 0 0 0 1.612e-4 -# Range 0-300 - -Vm 140.416 -# Extrapol supcrt92 -# Ref Catalano13 - -Saponite-Mg-K - K.35Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 0.35 K+ + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O - log_k 26.0075 - -delta_H -196.402 kJ/mol -# deltafH -1437.74 kcal/mol - -analytic 7.522e1 -2.055e-1 0 0 0 1.517e-4 -# Range 0-300 - -Vm 145.383 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 78wol differ by 1.7 log K at 0C, 0.7 log K at 300C - -Saponite-Mg-Mg - Mg3.175Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 3.175 Mg+2 + 3.65 SiO2 + 4.7 H2O - log_k 26.2523 - -delta_H -210.822 kJ/mol -# deltafH -1432.79 kcal/mol - -analytic 7.965e1 -2.217e-1 0 0 0 1.644e-4 -# Range 0-300 - -Vm 140.285 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 78wol differ by 2.2 log K at 0C, 0.6 log K at 300C - -Saponite-Mg-Na - Na.35Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 0.35 Na+ + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O - log_k 26.3459 - -delta_H -201.401 kJ/mol -# deltafH -1435.61 kcal/mol - -analytic 7.829e1 -2.148e-1 0 0 0 1.598e-4 -# Range 0-300 - -Vm 142.691 -# Extrapol supcrt92, Cp integration -# Ref Catalano13, 78wol differ by 2.4 log K at 0C, 0.7 log K at 300C - -Sc - Sc + 3 H+ + 0.75 O2 = Sc+3 + 1.5 H2O - log_k 167.2700 - -delta_H -1033.87 kJ/mol -# deltafH 0 kJ/mol - -analytic -6.6922e1 -2.9150e-2 5.4559e4 2.4189e1 8.5137e2 -# Range 0-300 - -Vm 15.038 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -Scacchite - MnCl2 = Mn+2 + 2 Cl- - log_k 8.7785 - -delta_H -73.4546 kJ/mol -# deltafH -481.302 kJ/mol - -analytic -2.3476e2 -8.2437e-2 9.0088e3 9.6128e1 1.4064e2 -# Range 0-300 - -Vm 42.27 # Webmineral.com -# Extrapol Cp integration -# Ref WEP+82 - -Schoepite - UO3:2H2O + 2 H+ = UO2+2 + 3 H2O - log_k 4.8333 - -delta_H -50.415 kJ/mol -# deltafH -1826.1 kJ/mol - -analytic 1.3645e1 1.0884e-2 2.5412e3 -8.3167e0 3.9649e1 -# Range 0-300 - -Vm 66.08 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 92gre/fug - -Scolecite - CaAl2Si3O10:3H2O + 8 H+ = Ca+2 + 2 Al+3 + 3 SiO2 + 7 H2O - log_k 15.8767 - -delta_H -204.93 kJ/mol -# deltafH -6048.92 kJ/mol - -analytic 5.0656e1 -3.1485e-3 1.0574e4 -2.5663e1 -5.2769e5 -# Range 0-300 - -Vm 172.29 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 83joh/flo - -Sepiolite - Mg4Si6O15(OH)2:6H2O + 8 H+ = 4 Mg+2 + 6 SiO2 + 11 H2O - log_k 30.4439 - -delta_H -157.339 kJ/mol -# deltafH -2418 kcal/mol - -analytic 1.8690e1 4.7544e-2 2.6765e4 -2.5301e1 -2.6498e6 -# Range 0-350 - -Vm 285.6 -# Extrapol supcrt92 -# Ref HDN+78 - -Si - Si + O2 = SiO2 - log_k 148.9059 - -delta_H -865.565 kJ/mol -# deltafH 0 kJ/mol - -analytic -5.7245e2 -7.6302e-2 8.3516e4 2.0045e2 -2.8494e6 -# Range 0-300 - -Vm 12.056 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -Siderite - FeCO3 + H+ = Fe+2 + HCO3- - log_k -0.1920 - -delta_H -32.5306 kJ/mol -# deltafH -179.173 kcal/mol - -analytic -1.5990e2 -4.9361e-2 5.4947e3 6.3032e1 8.5787e1 -# Range 0-350 - -Vm 29.378 -# Extrapol supcrt92 -# Ref HDN+78 - -Sillimanite - Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O - log_k 16.3080 - -delta_H -238.442 kJ/mol -# deltafH -615.099 kcal/mol - -analytic -7.1610e1 -3.2196e-2 1.2493e4 2.2449e1 1.9496e2 -# Range 0-350 - -Vm 49.9 -# Extrapol supcrt92 -# Ref HDN+78 - -SiO2(am) - SiO2 = SiO2 - log_k -2.7136 - -delta_H 20.0539 kJ/mol -# deltafH -214.568 kcal/mol - -analytic 1.2109 7.0767e-3 2.3634e3 -3.4449 -4.8591e5 -# Range 0-325 - -Vm 29 -# Extrapol supcrt92 -# Ref HDN+78 - -Sm - Sm + 2 H+ + 0.5 O2 = H2O + Sm+2 - log_k 133.1614 - -delta_H -783.944 kJ/mol -# deltafH 0 kJ/mol - -analytic -7.1599e1 -2.0083e-2 4.2693e4 2.7291e1 6.6621e2 -# Range 0-300 - -Vm 19.98 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref RHF79 - -Smectite-high-Fe-Mg - Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 + 8 H+ = 0.025 Ca+2 + 0.1 Na+ + 0.2 Fe+3 + 0.2 K+ + 0.5 Fe+2 + 1.15 Mg+2 + 1.25 Al+3 + 3.5 SiO2 + 5 H2O - log_k 17.4200 - -delta_H -199.841 kJ/mol -# deltafH -1351.39 kcal/mol - -analytic -9.6102 1.2551e-3 1.8157e4 -7.9862 -1.3005e6 -# Range 0-300 - -Vm 139.07 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 78wol - -Smectite-low-Fe-Mg - Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 + 7 H+ = 0.02 Ca+2 + 0.15 Na+ + 0.16 Fe+3 + 0.2 K+ + 0.29 Fe+2 + 0.9 Mg+2 + 1.25 Al+3 + 3.75 SiO2 + 4.5 H2O - log_k 11.0405 - -delta_H -144.774 kJ/mol -# deltafH -1352.12 kcal/mol - -analytic -1.7003e1 6.9848e-3 1.8359e4 -6.8896 -1.6637e6 -# Range 0-300 - -Vm 139.39 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 78wol - -Smithsonite - ZnCO3 + H+ = HCO3- + Zn+2 - log_k 0.4633 - -delta_H -30.5348 kJ/mol -# deltafH -194.26 kcal/mol - -analytic -1.6452e2 -5.0231e-2 5.5925e3 6.5139e1 8.7314e1 -# Range 0-350 - -Vm 28.275 -# Extrapol supcrt92 -# Ref HDN+78 - -Sphaerocobaltite - CoCO3 + H+ = Co+2 + HCO3- - log_k -0.2331 - -delta_H -30.7064 kJ/mol -# deltafH -171.459 kcal/mol - -analytic -1.5709e2 -4.8957e-2 5.3158e3 6.2075e1 8.2995e1 -# Range 0-300 - -Vm 28.8 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 84sve - -Sphalerite - ZnS + H+ = HS- + Zn+2 - log_k -11.4400 - -delta_H 35.5222 kJ/mol -# deltafH -49 kcal/mol - -analytic -1.5497e2 -4.8953e-2 1.7850e3 6.1472e1 2.7899e1 -# Range 0-350 - -Vm 23.83 -# Extrapol supcrt92 -# Ref HDN+78 - -Spinel - Al2MgO4 + 8 H+ = Mg+2 + 2 Al+3 + 4 H2O - log_k 37.6295 - -delta_H -398.108 kJ/mol -# deltafH -546.847 kcal/mol - -analytic -3.3895e2 -8.3595e-2 2.9251e4 1.2260e2 4.5654e2 -# Range 0-350 - -Vm 39.71 -# Extrapol supcrt92 -# Ref HDN+78 - -Spinel-Co - Co3O4 + 8 H+ = Co+2 + 2 Co+3 + 4 H2O - log_k -6.4852 - -delta_H -126.415 kJ/mol -# deltafH -891 kJ/mol - -analytic -3.2239e2 -8.0782e-2 1.4635e4 1.1755e2 2.2846e2 -# Range 0-300 - -Vm 39.41 # gfw/density -# Extrapol Cp integration -# Ref WEP+82 - -Spodumene - LiAlSi2O6 + 4 H+ = Al+3 + Li+ + 2 H2O + 2 SiO2 - log_k 6.9972 - -delta_H -89.1817 kJ/mol -# deltafH -3054.75 kJ/mol - -analytic -9.8111 2.1191e-3 9.6920e3 -3.0484 -7.8822e5 -# Range 0-300 - -Vm 58.37 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Stilbite - Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O + 8.72 H+ = 0.006 K+ + 0.136 Na+ + 1.019 Ca+2 + 2.18 Al+3 + 6.82 SiO2 + 11.69 H2O - log_k 1.0545 - -delta_H -83.0019 kJ/mol -# deltafH -11005.7 kJ/mol - -analytic -2.4483e1 3.0987e-2 2.8013e4 -1.5802e1 -3.4491e6 -# Range 0-300 - -Vm 333.50 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 90how/joh - -Strengite - FePO4:2H2O + H+ = Fe+3 + HPO4-2 + 2 H2O - log_k -11.3429 - -delta_H -37.107 kJ/mol -# deltafH -1876.23 kJ/mol - -analytic -2.7752e2 -9.4014e-2 7.6862e3 1.0846e2 1.2002e2 -# Range 0-300 - -Vm 65.10 # Webmineral.com -# Extrapol Cp integration -# Ref RHF79 - -Sylvite - KCl = Cl- + K+ - log_k 0.8459 - -delta_H 17.4347 kJ/mol -# deltafH -104.37 kcal/mol - -analytic -8.1204e1 -3.3074e-2 8.2819e2 3.6014e1 1.2947e1 -# Range 0-350 - -Vm 37.524 -# Extrapol supcrt92 -# Ref HDN+78 - -Talc - Mg3Si4O10(OH)2 + 6 H+ = 3 Mg+2 + 4 H2O + 4 SiO2 - log_k 21.1383 - -delta_H -148.737 kJ/mol -# deltafH -1410.92 kcal/mol - -analytic 1.1164e1 2.4724e-2 1.9810e4 -1.7568e1 -1.8241e6 -# Range 0-350 - -Vm 136.25 -# Extrapol supcrt92 -# Ref HDN+78, Wilson+06 match - -Tarapacaite - K2CrO4 = CrO4-2 + 2 K+ - log_k -0.4037 - -delta_H 17.8238 kJ/mol -# deltafH -335.4 kcal/mol - -analytic 2.7953e1 -1.0863e-2 -2.7589e3 -6.4154e0 -4.6859e1 -# Range 0-200 - -Vm 70.87 # Webmineral.com -# Extrapol Constant H approx -# Ref 76del/hal - -Tenorite - CuO + 2 H+ = Cu+2 + H2O - log_k 7.6560 - -delta_H -64.5047 kJ/mol -# deltafH -37.2 kcal/mol - -analytic -8.9899e1 -1.8886e-2 6.0346e3 3.3517e1 9.4191e1 -# Range 0-350 - -Vm 12.22 -# Extrapol supcrt92 -# Ref HDN+78 - -Tephroite - Mn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mn+2 - log_k 23.0781 - -delta_H -160.1 kJ/mol -# deltafH -1730.47 kJ/mol - -analytic -3.2440e1 -1.1023e-2 8.8910e3 1.1691e1 1.3875e2 -# Range 0-300 - -Vm 47.52 # Webmineral.com -# Extrapol Cp integration -# Ref WEP+82 - -Th - Th + 4 H+ + O2 = Th+4 + 2 H2O - log_k 209.6028 - -delta_H -1328.56 kJ/mol -# deltafH 0 kJ/mol - -analytic -2.8256e1 -1.1963e-2 6.8870e4 4.2068e0 1.0747e3 -# Range 0-300 - -Vm 19.83 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -Th(NO3)4:5H2O - Th(NO3)4:5H2O = Th+4 + 4 NO3- + 5 H2O - log_k 1.7789 - -delta_H -18.1066 kJ/mol -# deltafH -3007.35 kJ/mol - -analytic -1.2480e2 -2.0405e-2 5.1601e3 4.6613e1 8.7669e1 -# Range 0-200 - -Vm 203.62 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -Th(SO4)2 - Th(SO4)2 = Th+4 + 2 SO4-2 - log_k -20.3006 - -delta_H -46.1064 kJ/mol -# deltafH -2542.12 kJ/mol - -analytic -8.4525 -3.5442e-2 0 0 -1.1540e5 -# Range 0-200 - -Vm 100.39 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -Th2S3 - Th2S3 + 5 H+ + 0.5 O2 = H2O + 2 Th+4 + 3 HS- - log_k 95.2290 - -delta_H -783.243 kJ/mol -# deltafH -1082.89 kJ/mol - -analytic -3.2969e2 -1.1090e-1 4.6877e4 1.2152e2 7.3157e2 -# Range 0-300 - -Vm 71.19 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Th7S12 - Th7S12 + 16 H+ + O2 = 2 H2O + 7 Th+4 + 12 HS- - log_k 204.0740 - -delta_H -1999.4 kJ/mol -# deltafH -4136.58 kJ/mol - -analytic -2.1309e2 -1.4149e-1 9.8550e4 5.2042e1 1.6736e3 -# Range 0-200 - -Vm 248.02 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -ThCl4 - ThCl4 = Th+4 + 4 Cl- - log_k 23.8491 - -delta_H -251.094 kJ/mol -# deltafH -283.519 kcal/mol - -analytic -5.9340 -4.1640e-2 9.8623e3 3.6804 1.6748e2 -# Range 0-200 - -Vm 81.45 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 80lan/her - -ThS2 - ThS2 + 2 H+ = Th+4 + 2 HS- - log_k 10.7872 - -delta_H -175.369 kJ/mol -# deltafH -625.867 kJ/mol - -analytic -3.7691e1 -2.3714e-2 8.4673e3 1.0970e1 1.4380e2 -# Range 0-200 - -Vm 40.57 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref WEP+82 - -Thenardite - Na2SO4 = SO4-2 + 2 Na+ - log_k -0.3091 - -delta_H -2.33394 kJ/mol -# deltafH -1387.87 kJ/mol - -analytic -2.1202e2 -7.1613e-2 5.1083e3 8.7244e1 7.9773e1 -# Range 0-300 - -Vm 53.33 # Marion+05 -# Extrapol Cp integration -# Ref RHF79 - -Thermonatrite - Na2CO3:H2O + H+ = H2O + HCO3- + 2 Na+ - log_k 10.9623 - -delta_H -27.5869 kJ/mol -# deltafH -1428.78 kJ/mol - -analytic -1.4030e2 -3.5263e-2 5.7840e3 5.7528e1 9.0295e1 -# Range 0-300 - -Vm 54.92 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Thorianite - ThO2 + 4 H+ = Th+4 + 2 H2O - log_k 1.8624 - -delta_H -114.296 kJ/mol -# deltafH -1226.4 kJ/mol - -analytic -1.4249e1 -2.4645e-3 4.3110e3 -1.6605e-2 2.1598e5 -# Range 0-300 - -Vm 26.373 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -Ti - Ti + 2 H2O + O2 = Ti(OH)4 - log_k 149.2978 -# deltafH 0 kJ/mol - -Vm 10.631 # thermo.com.V8.R6+.tdat -# Ref CWM89 - -Ti2O3 - Ti2O3 + 4 H2O + 0.5 O2 = 2 Ti(OH)4 - log_k 42.9866 -# deltafH -1520.78 kJ/mol - -Vm 32.02 # gfw/density -# Ref WEP+82 - -Ti3O5 - Ti3O5 + 6 H2O + 0.5 O2 = 3 Ti(OH)4 - log_k 34.6557 -# deltafH -2459.24 kJ/mol - -Vm 48.93 # gfw/density -# Ref WEP+82 - -TiB2 - TiB2 + 5 H2O + 2.5 O2 = Ti(OH)4 + 2 B(OH)3 - log_k 312.4194 -# deltafH -323.883 kJ/mol - -Vm 15.37 # gfw/density -# Ref WEP+82 - -TiC - TiC + 3 H2O + 2 O2 = H+ + HCO3- + Ti(OH)4 - log_k 181.8139 -# deltafH -184.346 kJ/mol - -Vm 12.15 # gfw/density -# Ref WEP+82 - -TiCl2 - TiCl2 + 3 H2O + 0.5 O2 = Ti(OH)4 + 2 Cl- + 2 H+ - log_k 70.9386 -# deltafH -514.012 kJ/mol - -Vm 37.95 # gfw/density -# Ref WEP+82 - -TiCl3 - TiCl3 + 3.5 H2O + 0.25 O2 = Ti(OH)4 + 3 Cl- + 3 H+ - log_k 39.3099 -# deltafH -720.775 kJ/mol - -Vm 58.42 # gfw/density -# Ref WEP+82 - -TiN - TiN + 3.5 H2O + 0.25 O2 = NH3 + Ti(OH)4 - log_k 35.2344 -# deltafH -338.304 kJ/mol - -Vm 11.46 # gfw/density -# Ref WEP+82 - -Titanite - CaTiSiO5 + 2 H+ + H2O = Ca+2 + SiO2 + Ti(OH)4 - log_k 719.5839 -# deltafH 0 kcal/mol - -Vm 55.65 -# Ref RHF79 - -Tobermorite-11A - Ca5Si6H11O22.5 + 10 H+ = 5 Ca+2 + 6 SiO2 + 10.5 H2O - log_k 65.6121 - -delta_H -286.861 kJ/mol -# deltafH -2556.42 kcal/mol - -analytic 7.9123e1 3.9150e-2 2.9429e4 -3.9191e1 -2.4122e6 -# Range 0-300 - -Vm 286.81 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 82sar/bar - -Tremolite - Ca2Mg5Si8O22(OH)2 + 14 H+ = 2 Ca+2 + 5 Mg+2 + 8 H2O + 8 SiO2 - log_k 61.2367 - -delta_H -406.404 kJ/mol -# deltafH -2944.04 kcal/mol - -analytic 8.5291e1 4.6337e-2 3.9465e4 -5.4414e1 -3.1913e6 -# Range 0-350 - -Vm 272.92 -# Extrapol supcrt92 -# Ref HDN+78 - -Trevorite - NiFe2O4 + 8 H+ = Ni+2 + 2 Fe+3 + 4 H2O - log_k 9.7876 - -delta_H -215.338 kJ/mol -# deltafH -1081.15 kJ/mol - -analytic -1.4322e2 -2.9429e-2 1.4518e4 4.5698e1 2.4658e2 -# Range 0-200 - -Vm 44.89 # Webmineral.com -# Extrapol Constant H approx -# Ref RHF79 - -Tridymite - SiO2 = SiO2 - log_k -3.8278 - -delta_H 31.3664 kJ/mol -# deltafH -909.065 kJ/mol - -analytic 3.1594e2 6.9315e-2 -1.1358e4 -1.2219e2 -1.9299e2 -# Range 0-200 - -Vm 26.12 # Webmineral.com -# Extrapol Constant H approx -# Ref WEP+82 - -Troilite - FeS + H+ = Fe+2 + HS- - log_k -3.8184 - -delta_H -7.3296 kJ/mol -# deltafH -101.036 kJ/mol - -analytic -1.6146e2 -5.3170e-2 4.0461e3 6.4620e1 6.3183e1 -# Range 0-300 - -Vm 19.07 # Webmineral.com -# Extrapol Cp integration -# Ref RHF79 - -U - U + 2 H+ + 1.5 O2 = H2O + UO2+2 - log_k 212.7800 - -delta_H -1286.64 kJ/mol -# deltafH 0 kJ/mol - -analytic -2.4912e2 -4.7104e-2 8.1115e4 8.7008e1 -1.0158e6 -# Range 0-300 - -Vm 12.49 # Webelements.com -# Extrapol Cp integration -# Ref CWM89 - -U2O2Cl5 - U2O2Cl5 = U+4 + UO2+ + 5 Cl- - log_k 19.2752 - -delta_H -254.325 kJ/mol -# deltafH -2197.4 kJ/mol - -analytic -4.3945e2 -1.6239e-1 2.1694e4 1.7551e2 3.3865e2 -# Range 0-300 - -Vm 142.48 # gfw/density -# Extrapol Cp integration -# Ref 92gre/fug - -U3S5 - U3S5 + 5 H+ = U+4 + 2 U+3 + 5 HS- - log_k -0.3680 - -delta_H -218.942 kJ/mol -# deltafH -1431 kJ/mol - -analytic -1.1011e2 -6.7959e-2 1.0369e4 3.8481e1 1.7611e2 -# Range 0-200 - -Vm 106.12 # gfw/density -# Extrapol Constant H approx -# Ref 92gre/fug - -UC - UC + 2 H+ + 1.75 O2 = 0.5 H2O + HCO3- + U+3 - log_k 194.8241 - -delta_H -1202.82 kJ/mol -# deltafH -97.9 kJ/mol - -analytic -4.6329e1 -4.4600e-2 6.1417e4 1.9566e1 9.5836e2 -# Range 0-300 - -Vm 18.34 # gfw/density -# Extrapol Cp integration -# Ref 92gre/fug - -UCl3 - UCl3 = U+3 + 3 Cl- - log_k 13.0062 - -delta_H -126.639 kJ/mol -# deltafH -863.7 kJ/mol - -analytic -2.6388e2 -1.0241e-1 1.1629e4 1.0846e2 1.8155e2 -# Range 0-300 - -Vm 62.62 # gfw/density -# Extrapol Cp integration -# Ref 92gre/fug - -UCl4 - UCl4 = U+4 + 4 Cl- - log_k 21.9769 - -delta_H -240.719 kJ/mol -# deltafH -1018.8 kJ/mol - -analytic -3.6881e2 -1.3618e-1 1.9685e4 1.4763e2 3.0727e2 -# Range 0-300 - -Vm 78.00 # gfw/density -# Extrapol Cp integration -# Ref 92gre/fug - -UCl6 - UCl6 + 2 H2O = UO2+2 + 4 H+ + 6 Cl- - log_k 57.5888 - -delta_H -383.301 kJ/mol -# deltafH -1066.5 kJ/mol - -analytic -4.5589e2 -1.9203e-1 2.8029e4 1.9262e2 4.3750e2 -# Range 0-300 - -Vm 125.21 # gfw/density -# Extrapol Cp integration -# Ref 92gre/fug - -UH3(beta) - UH3 + 3 H+ + 1.5 O2 = U+3 + 3 H2O - log_k 199.7683 - -delta_H -1201.43 kJ/mol -# deltafH -126.98 kJ/mol - -analytic 5.2870e1 4.2151e-3 6.0167e4 -2.2701e1 1.0217e3 -# Range 0-200 - -Vm 22.01 # gfw/density -# Extrapol Constant H approx -# Ref 92gre/fug - -UN - UN + 3 H+ = NH3 + U+3 - log_k 41.7130 - -delta_H -280.437 kJ/mol -# deltafH -290 kJ/mol - -analytic -1.6393e2 -1.1679e-3 2.8845e3 6.5637e1 3.0122e6 -# Range 0-300 - -Vm 45.85 # gfw/density -# Extrapol Cp integration -# Ref 92gre/fug - -UO2(NO3)2 - UO2(NO3)2 = UO2+2 + 2 NO3- - log_k 11.9598 - -delta_H -81.6219 kJ/mol -# deltafH -1351 kJ/mol - -analytic -1.2216e1 -1.1261e-2 3.9895e3 5.7166 6.7751e1 -# Range 0-200 - -Vm 140.23 # gfw/density -# Extrapol Constant H approx -# Ref 92gre/fug - -UO2(NO3)2:6H2O - UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 H2O - log_k 2.3189 - -delta_H 19.8482 kJ/mol -# deltafH -3167.5 kJ/mol - -analytic -1.4019e2 -4.3682e-2 2.7842e3 5.9070e1 4.3486e1 -# Range 0-300 - -Vm 178.88 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 92gre/fug - -UO2(OH)2(beta) - UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O - log_k 4.9457 - -delta_H -56.8767 kJ/mol -# deltafH -1533.8 kJ/mol - -analytic -1.7478e1 -1.6806e-3 3.4226e3 4.6260 5.3412e1 -# Range 0-300 - -Vm 51.31 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref 92gre/fug - -UO2SO4 - UO2SO4 = SO4-2 + UO2+2 - log_k 1.9681 - -delta_H -83.4616 kJ/mol -# deltafH -1845.14 kJ/mol - -analytic -1.5677e2 -6.5310e-2 6.7411e3 6.2867e1 1.0523e2 -# Range 0-300 - -Vm 111.61 # gfw/density -# Extrapol Cp integration -# Ref 92gre/fug - -UO2SO4:3H2O - UO2SO4:3H2O = SO4-2 + UO2+2 + 3 H2O - log_k -1.4028 - -delta_H -34.6176 kJ/mol -# deltafH -2751.5 kJ/mol - -analytic -5.0134e1 -1.0321e-2 3.0505e3 1.6799e1 5.1818e1 -# Range 0-200 - -Vm 108.34 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 92gre/fug - -UO3(beta) - UO3 + 2 H+ = H2O + UO2+2 - log_k 8.3095 - -delta_H -84.5383 kJ/mol -# deltafH -1220.3 kJ/mol - -analytic -1.2298e1 -1.7800e-3 4.5621e3 2.3593 7.1191e1 -# Range 0-300 - -Vm 34.46 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 92gre/fug - -Uraninite - UO2 + 4 H+ = U+4 + 2 H2O - log_k -4.8372 - -delta_H -77.8767 kJ/mol -# deltafH -1085 kJ/mol - -analytic -7.5776e1 -1.0558e-2 5.9677e3 2.1853e1 9.3142e1 -# Range 0-325 - -Vm 24.638 -# Extrapol Cp integration -# Ref CWM89, SSB97 match - -Vaesite - NiS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Ni+2 + 1.75 HS- - log_k -26.7622 - -delta_H 110.443 kJ/mol -# deltafH -32.067 kcal/mol - -analytic 1.6172e1 -2.2673e-2 -8.2514e3 -3.4392 -1.4013e2 -# Range 0-200 - -Vm 27.697 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 78vau/cra - -Wairakite - CaAl2Si4O10(OH)4 + 8 H+ = Ca+2 + 2 Al+3 + 4 SiO2 + 6 H2O - log_k 18.0762 - -delta_H -237.781 kJ/mol -# deltafH -1579.33 kcal/mol - -analytic -1.7914e1 3.2944e-3 2.2782e4 -9.0981 -1.6934e6 -# Range 0-350 - -Vm 186.87 -# Extrapol supcrt92 -# Ref HDN+78 - -Wollastonite - CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2 - log_k 13.7605 - -delta_H -76.5756 kJ/mol -# deltafH -389.59 kcal/mol - -analytic 3.0931e1 6.7466e-3 5.1749e3 -1.3209e1 -3.4579e5 -# Range 0-350 - -Vm 39.93 -# Extrapol supcrt92 -# Ref HDN+78 - -Wurtzite - ZnS + H+ = HS- + Zn+2 - log_k -9.1406 - -delta_H 22.3426 kJ/mol -# deltafH -45.85 kcal/mol - -analytic -1.5446e2 -4.8874e-2 2.4551e3 6.1278e1 3.8355e1 -# Range 0-350 - -Vm 23.846 -# Extrapol supcrt92 -# Ref HDN+78 - -Wustite - Fe.947O + 2 H+ = 0.106 Fe+3 + 0.841 Fe+2 + H2O - log_k 12.4113 - -delta_H -102.417 kJ/mol -# deltafH -266.265 kJ/mol - -analytic -7.6919e1 -1.8433e-2 7.3823e3 2.8312e1 1.1522e2 -# Range 0-300 - -Vm 12.04 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref WEP+82 - -Xonotlite - Ca6Si6O17(OH)2 + 12 H+ = 6 Ca+2 + 6 SiO2 + 7 H2O - log_k 91.8267 - -delta_H -495.457 kJ/mol -# deltafH -2397.25 kcal/mol - -analytic 1.6080e3 3.7309e-1 -2.2548e4 -6.2716e2 -3.8346e2 -# Range 0-200 - -Vm 264.81 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 82sar/bar - -Zincite - ZnO + 2 H+ = H2O + Zn+2 - log_k 11.2087 - -delta_H -88.7638 kJ/mol -# deltafH -350.46 kJ/mol - -analytic -8.6681e1 -1.9324e-2 7.1034e3 3.2256e1 1.1087e2 -# Range 0-350 - -Vm 14.338 -# Extrapol supcrt92, Cp integration -# Ref SSW+97, CWM89 match - -Zn - Zn + 2 H+ + 0.5 O2 = H2O + Zn+2 - log_k 68.8035 - -delta_H -433.157 kJ/mol -# deltafH 0 kJ/mol - -analytic -6.4131e1 -2.0009e-2 2.3921e4 2.3702e1 3.7329e2 -# Range 0-300 - -Vm 9.162 # thermo.com.V8.R6+.tdat -# Extrapol Cp integration -# Ref CWM89 - -Zn(NO3)2:6H2O - Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O - log_k 3.4102 - -delta_H 24.7577 kJ/mol -# deltafH -2306.8 kJ/mol - -analytic -1.7152e2 -1.6875e-2 5.6291e3 6.5094e1 9.5649e1 -# Range 0-200 - -Vm 144.06 # gfw/density -# Extrapol Constant H approx -# Ref WEP+82 - -Zn(OH)2(beta) - Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O - log_k 11.9341 - -delta_H -83.2111 kJ/mol -# deltafH -641.851 kJ/mol - -analytic -7.7810e1 -7.8548e-3 7.1994e3 2.7455e1 1.2228e2 -# Range 0-200 - -Vm 32.60 # gfw/density -# Extrapol Constant H approx -# Ref WEP+82 - -Zn(OH)2(epsilon) - Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O - log_k 11.6625 - -delta_H -81.7811 kJ/mol -# deltafH -643.281 kJ/mol - -analytic -7.7938e1 -7.8767e-3 7.1282e3 2.7496e1 1.2107e2 -# Range 0-200 - -Vm 32.60 # gfw/density -# Extrapol Constant H approx -# Ref WEP+82 - -Zn2SiO4 - Zn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Zn+2 - log_k 13.8695 - -delta_H -119.399 kJ/mol -# deltafH -1636.75 kJ/mol - -analytic 2.0970e2 5.3663e-2 -1.2724e2 -8.5445e1 -2.2336 -# Range 0-200 - -Vm 55.03 # Webmineral.com -# Extrapol Constant H approx -# Ref WEP+82 - -ZnCl2 - ZnCl2 = Zn+2 + 2 Cl- - log_k 7.0880 - -delta_H -72.4548 kJ/mol -# deltafH -415.09 kJ/mol - -analytic -1.6157e1 -2.5405e-2 2.6505e3 8.8584 4.5015e1 -# Range 0-200 - -Vm 46.84 # gfw/density -# Extrapol Constant H approx -# Ref WEP+82 - -ZnCr2O4 - ZnCr2O4 + 8 H+ = Zn+2 + 2 Cr+3 + 4 H2O - log_k 7.9161 - -delta_H -221.953 kJ/mol -# deltafH -370.88 kcal/mol - -analytic -1.7603e2 -1.0217e-2 1.7414e4 5.1966e1 2.9577e2 -# Range 0-200 - -Vm 44.03 # thermo.com.V8.R6+.tdat -# Extrapol Constant H approx -# Ref 76del/hal - -ZnSO4 - ZnSO4 = SO4-2 + Zn+2 - log_k 3.5452 - -delta_H -80.132 kJ/mol -# deltafH -982.855 kJ/mol - -analytic 6.9905 -1.8046e-2 2.2566e3 -2.2819 3.8318e1 -# Range 0-200 - -Vm 45.61 # gfw/density -# Extrapol Constant H approx -# Ref WEP+82 - -ZnSO4:6H2O - ZnSO4:6H2O = SO4-2 + Zn+2 + 6 H2O - log_k -1.6846 - -delta_H -0.412008 kJ/mol -# deltafH -2777.61 kJ/mol - -analytic -1.4506e2 -1.8736e-2 5.2179e3 5.3121e1 8.8657e1 -# Range 0-200 - -Vm 130.08 # gfw/density -# Extrapol Constant H approx -# Ref WEP+82 - -Zoisite - Ca2Al3(SiO4)3OH + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O - log_k 43.3017 - -delta_H -458.131 kJ/mol -# deltafH -1643.69 kcal/mol - -analytic 2.5321 -3.5886e-2 1.9902e4 -6.2443 3.1055e2 -# Range 0-350 - -Vm 135.9 -# Extrapol supcrt92 -# Ref HDN+78 differ by 2.5 log K at 0C, 0.6 log K at 350C - -#---------- -# 15 gases -#---------- - -C2H4(g) - C2H4 = C2H4 - log_k -2.323631 - -delta_H -3.930 kcal/mol - -analytic -14.5616 0.0176 2192.2 0 0 -3.8657e-6 -# Range 0-350 - -T_c 283 # K - -P_c 50.53 - -Omega 0.085 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf -# Extrapol supcrt92 -# Ref Sho93 - -C2H6(g) - C2H6 = C2H6 - log_k -2.93276 - -delta_H -4.509 kcal/mol - -analytic -23.1154 0.0354 3289.1 0 0 -1.5637e-5 -# Range 0-350 - -T_c 305 # K - -P_c 48.16 - -Omega 0.100 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf -# Extrapol supcrt92 -# Ref HOK+98 - -C3H8(g) - C3H8 = C3H8 - log_k -2.876 - -analytic 1.885 -2.55e-2 0 0 0 3.20e-5 # Not the best -# Range 0-350 - -T_c 369.522 # K - -P_c 42.4924 - -Omega 0.152 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf -# Extrapol supcrt92 -# Ref HOK+98 - -CH4(g) - CH4 = CH4 - log_k -2.8502 - -delta_H -13.0959 kJ/mol -# deltafH -17.88 kcal/mol - -analytic -24.027 4.7146e-3 372.27 6.4264 2.3362e5 -# Range 0-350 - -T_c 190.6 # K - -P_c 45.40 - -Omega 0.008 # phreeqc.dat -# Extrapol supcrt92 -# Ref WEP+82, Kel60 - -CO(g) - CO = CO - log_k -3.0068 - -delta_H -10.4349 kJ/mol -# deltafH -26.416 kcal/mol - -analytic -8.0849 9.2114e-3 0 0 2.0813e5 -# Range 0-350 - -T_c 133 # K - -P_c 34.54 - -Omega 0.049 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf -# Extrapol supcrt92 -# Ref Sho93 - -CO2(g) - CO2 + H2O = H+ + HCO3- - log_k -7.8136 - -delta_H -10.5855 kJ/mol -# deltafH -94.051 kcal/mol - -analytic -8.5938e1 -3.0431e-2 2.0702e3 3.2427e1 3.2328e1 -# Range 0-350 - -T_c 304.25 # K - -P_c 72.83 # atm, 7.38 MPa, http://webbook.nist.gov/cgi/cbook.cgi?ID=C124389&Units=SI&Mask=4#Thermo-Phase - -Omega 0.225 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf -# Extrapol supcrt92 -# Ref WEP+82, Kel60 - -H2(g) - H2 = H2 - log_k -3.1050 - -delta_H -4.184 kJ/mol -# deltafH 0 kcal/mol - -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 -# Range 0-350 - -T_c 33.2 # K - -P_c 12.80 - -Omega 0.225 # phreeqc.dat -# Extrapol supcrt92 -# Ref WEP+82, Kel60 - -H2O(g) - H2O = H2O - log_k 1.5854 - -delta_H -43.4383 kJ/mol -# deltafH -57.935 kcal/mol - -analytic -1.4782e1 1.0752e-3 2.7519e3 2.7548 4.2945e1 -# Range 0-350 - -T_c 647.3 # K - -P_c 218.31 - -Omega 0.344 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf -# Extrapol supcrt92 -# Ref Joh90 - -H2S(g) - H2S = H+ + HS- - log_k -7.9759 - -delta_H 4.5229 kJ/mol -# deltafH -4.931 kcal/mol - -analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56 -# Range 0-350 - -T_c 373.2 # K - -P_c 88.20 - -Omega 0.1 -# Extrapol supcrt92 -# Ref WEP+82, Kel60 - -N2(g) - N2 = N2 - log_k -3.1864 - -delta_H -10.4391 kJ/mol -# deltafH 0 kcal/mol - -analytic -58.453 1.818e-3 3199 17.909 -27460 # phreeqc.dat -# Range 0-350 - -T_c 126.2 # K - -P_c 33.50 - -Omega 0.039 -# Extrapol supcrt92 -# Ref WEP+82, Kel60 - -NH3(g) - NH3 = NH3 - log_k 1.7966 - -delta_H -35.2251 kJ/mol -# deltafH -11.021 kcal/mol - -analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192 -# Range 0-350 - -T_c 405.6 # K - -P_c 111.3 - -Omega 0.25 -# Extrapol supcrt92 -# Ref WEP+82, Kel60 - -NO(g) - NO + 0.5 H2O + 0.25 O2 = H+ + NO2- - log_k 0.7554 - -delta_H -48.8884 kJ/mol -# deltafH 90.241 kJ/mol - -analytic 8.2147 -1.2708e-1 -6.0593e3 2.0504e1 -9.4551e1 -# Range 0-300 - -T_c 180 # K - -P_c 64.64 - -Omega 0.607 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf -# Extrapol supcrt92, Cp integration -# Ref AS01, WEP+82 differ by 0.2 log K at 0C, 17 log K at 350C !! flag - -NO2(g) - NO2 + 0.5 H2O + 0.25 O2 = H+ + NO3- - log_k 8.3673 - -delta_H -94.0124 kJ/mol -# deltafH 33.154 kJ/mol - -analytic 9.4389e1 -2.7511e-1 -1.6783e4 2.1127e1 -2.6191e2 -# Range 0-300 - -T_c 431 # K - -P_c 99.67 - -Omega 0 # Not found -# Extrapol Cp integration -# Ref WEP+82 - -O2(g) - O2 = O2 - log_k -2.8983 - -delta_H -12.1336 kJ/mol -# deltafH 0 kcal/mol - -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 -# Range 0-300 - -T_c 154.6 # K phreeqc.dat - -P_c 49.80 # phreeqc.dat - -Omega 0.021 # phreeqc.dat -# Extrapol supcrt92 -# Ref WEP+82, Kel60 - -SO2(g) - SO2 = SO2 - log_k 0.1700 - -delta_H 0 -# deltafH 0 kcal/mol - -analytic -2.0205e1 2.8861e-3 1.4862e3 5.2958 1.2721e5 -# Range 0-300 - -T_c 430 # K - -P_c 77.67 - -Omega 0.251 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf -# Extrapol supcrt92 +# Marc Neveu - created March 2, 2017. Last edited April 16, 2018. mneveu@asu.edu +# Reference for database description: Neveu M., Desch S. J., Castillo-Rogez J. C. (2017) +# Aqueous geochemistry in icy world interiors: Equilibrium fluid, rock, and gas compositions, +# and fate of antifreezes and radionuclides. Geochimica et Cosmochimica Acta 212, 324-371. + # http://dx.doi.org/10.1016/j.gca.2017.06.023 +# +# Downloaded April 26, 2018 +# +# Paraphrase from abstract: +# This database is a compilation and careful validation of a +# comprehensive PHREEQC database, which combines the advantages +# of the default databases phreeqc.dat (carefully vetted data, molar volumes) +# and llnl.dat (large diversity of species), and should be of broad use to +# anyone seeking to model aqueous geochemistry at pressures that +# differ from 1 bar. +# +# Extrapolation algorithms: +# 64cri/cob: ? (12 aq species, all also with supcrt92) +# Cp integration = Integration of heat capacity vs. temperature measurements (162 solids, 2 gases) +# Constant H approx = Constant enthalpy approximation (76 solids) +# 69hel: http://dx.doi.org/10.2475/ajs.267.7.729 (5 aq species) +# Marion+12 (NH4Cl, NH4HCO3) +# supcrt92 = SUPCRT92 (329 aq, solids, gases) +# N17 ([(6)(CB)(CB)S], NH4-feldspar, NH4-muscovite) +# +# References: +# APP14: http://dx.doi.org/10.1016/j.gca.2013.10.003 (25 molar volumes, see phreeqc.dat) +# AS01: http://dx.doi.org/10.1016/S0168-6445(00)00062-0 (NO(g)) +# BH86: Barta and Hepler, 1986, Can. J.C. 64, 353. (Al+3, AlOH+2 molar volumes) +# Catalano13: http://dx.doi.org/10.1002/jgre.20161 (23 saponites + ripidolite) +# CWM89: http://www.worldcat.org/oclc/18559968 (20 solids, incl. 14 elemental) +# E68: Ellis, 1968, J. Chem. Soc. A, 1138. (Li+ molar volume) +# HDN+78: http://www.worldcatlibraries.org/oclc/13594862 (117 solids) +# Hel+98: http://dx.doi.org/10.1016/S0016-7037(97)00219-6 (Pyridine) +# Hel+09: http://dx.doi.org/10.1016/j.gca.2008.03.004 (Kerogen C128, C292, C515) +# HOK+98: http://dx.doi.org/10.1016/S0016-7037(97)00219-6 (C2H6(g), C3H8(g)) +# Hovis04: http://dx.doi.org/10.2138/am-2004-0111 (NH4-muscovite molar volume) +# HSS95: http://dx.doi.org/10.1016/0016-7037(95)00314-P (55 solutes) +# Joh90: Johnson, J.W., 1990, Personal calculation, Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the Haar et al. (1984) equation of state to temperatures < the saturation temperature (99.632 C): Earch Sci. Dept, LLNL, Livermore, CA. (H2O(g)) +# Kel60: http://www.worldcat.org/oclc/693388901 (8 gases) +# M13: McColm I. J. (2013) Dictionary of Ceramic Science and Engineering, p.72. (CaUO4 molar volume) +# Marion+03: http://dx.doi.org/10.1016/S0016-7037(03)00372-7 (FeOH+) +# Marion+05: http://dx.doi.org/10.1016/j.gca.2004.06.024 (Arcanite, Gypsum, Niter, Thenardite molar volumes) +# Marion+08: http://dx.doi.org/10.1016/j.gca.2007.10.012 (FeOH+, FeOH+2, Melanterite molar volume) +# Marion+09: http://dx.doi.org/10.1016/j.gca.2009.03.013 (Alum-K molar volume) +# Marion+12: http://dx.doi.org/10.1016/j.icarus.2012.06.016 (NH4Cl, NH4HCO3) +# MLS+03: http://dx.doi.org/10.2138/am-2003-5-613 (Goethite) +# MS97: http://dx.doi.org/10.1016/S0016-7037(97)00241-X (HCl, MgSO4) +# N17: http://dx.doi.org/10.1016/j.gca.2017.06.023 ([(6)(CB)(CB)S], NH4-feldspar, NH4-muscovite) +# R01: http://dx.doi.org/10.1016/S0016-7037(01)00761-X ([(6)(CB)(CB)S]) +# RHF79: http://pubs.er.usgs.gov/publication/b1452 (40 solids) +# RH98: http://dx.doi.org/10.1016/S0016-7037(97)00345-1 ([(aro)-O-(aro)], Kerogen C128, C292, C515) +# SH88: http://dx.doi.org/10.1016/0016-7037(88)90181-0 (42 solutes, 1 solid) +# SH90: http://dx.doi.org/10.1016/0016-7037(90)90429-O (6 organic solutes) +# Sho93: http://dx.doi.org/10.1016/0016-7037(93)90542-5 (C2H4(g), CO(g)) +# Sho95: http://dx.doi.org/10.2475/ajs.295.5.496 (4 organic solutes) +# Sho09: http://dx.doi.org/10.2113/gsecongeo.104.8.1235 (Goethite) +# SHS89: http://dx.doi.org/10.1016/0016-7037(89)90341-4 (11 solutes) +# SK93: http://dx.doi.org/10.1016/0016-7037(93)90128-J (44 acetic acid/acetate complexes) +# SS93: http://dx.doi.org/10.1016/0016-7037(93)90337-V (CH2O) +# SM93: http://dx.doi.org/10.1006/icar.1993.1185 (CO, CO(NH2)2, HCN solutes) +# SSB97: http://dx.doi.org/10.1016/S0016-7037(97)00240-8 (UO2OH+, Uraninite) +# SSH97: http://dx.doi.org/10.1016/S0016-7037(97)00009-4 (30 solutes) +# SSW01: http://dx.doi.org/10.1016/S0016-7037(01)00717-7 (CO2, H2S) +# Ste01: http://dx.doi.org/10.1016/S0009-2541(00)00263-1 (Ti(OH)4) +# Wat81: “Ammonium Aluminosilicates: The Examination of a Mechanism for the High Temperature Condensation of Ammonia in Circumplanetary Subnebulae” MS Thesis, MIT, 1981. (NH4-feldspar, NH4-muscovite) +# WEP+82: http://dx.doi.org/10.1063/1.555845 (87 solutes, solids, and gases) +# WebElements: http://www.webelements.com/periodicity/molar_volume (K, U molar volumes) +# WebMineral: http://www.webmineral.com (38 solid molar volumes) +# Wilson+06: http://dx.doi.org/10.1016/j.gca.2005.10.003 (Chamosite, Lizardite) +# +# 73bar/kna: Barin, I., and Knacke, O., 1973, Thermochemical properties of inorganic substances: Springer-Verlag, New York. (Alum-K, MgOHCl, Na2SiO3, Nahcolite) +# 77bar/kna: Barin, I., Knacke, O., and Kubaschewski, O., 1977, Thermochemical properties of inorganic substances. Supplement: Springer-Verlag, New York. (Natrosilite, Pseudowollastonite, Rankinite) +# 87bou/bar: http://dx.doi.org/10.2113/gsecongeo.82.7.1839 (ZnOH+) +# 88db 3: Database development group iii/3, 1988, Errors in computation of estimated delH298 for montmor-x endmembers of smectite-di solid solution: LLNL Internal Memo. (Montmor-Ca, K, Mg, Na) +# 89db 7=89db 6, Database development group, 1989, Zeolite thermodynamic data: LLNL Internal memo. (Clinoptilolite-Ca, K, Na, Mesolite) +# 76del/hal: http://dx.doi.org/10.1021/cr60301a001 (2 Cr solutes, 9 Cr solids) +# 92gre/fug: Grenthe, I., Fuger, J., Konings, R.J.M., Lemire, R.J., Muller, A.B., Nguyen-Trung, C., and Wanner, H., 1992, Chemical Thermodynamics, Volume 1: Chemical Thermodynamics of Uranium: North-Holland, Amsterdam, 1, 714p. (4 U solutes, 21 U solids) +# 90how/joh: http://dx.doi.org/10.1016/S0144-2449(05)80307-0 (Stilbite) +# 82joh/flo: Johnson, G.K., Flotow, H.E., O'Hare, P.A.G., and Wise, W.S., 1982, Thermodynamic studies of zeolites: Analcime and dehydrated analcime: Amer. Mineral., 67, 736-748. (Analcime) +# 83joh/flo: Johnson, G.K., Flotow, H.E., O'Hare, P.A.G., and Wise, W.S., 1983, Thermodynamic studies of zeolites: Natrolite, mesolite, and scolecite: Amer. Mineral., 68, 1134-1145. (Natrolite, Scolecite) +# 91joh/tas: http://dx.doi.org/10.1016/S0021-9614(05)80135-1 (Mordenite) +# 75kas/bor: Kashkay, C.H.M., Borovskaya,Y.U.B., and Babazade, M.A., 1975, Determination of delG0f298K of synthetic jarosite and its sulfate analogues: Geochem. Intl., 12, 115-121. (Jarosite) +# 87kee/rup: Kee, R.J., Rupley, F.M., and Miller, J.A., 1987, The Chemkin thermodynamic database: SNL Rep. SAND-87-8215, 92p. (Ice) +# 78lan: http://dx.doi.org/10.1016/0016-7037(78)90001-7 (Bassetite, Ningyoite, Saleeite) +# 80lan/her: http://dx.doi.org/10.1016/0016-7037(80)90226-4 (ThCl4) +# 82mar/smi: Martell, A.E., and Smith, R.M., 1982, Critical Stability Constants, Vol. 5: First Supplement: Plenum, New York, 5, 604p. (MgSO4(aq)) +# 74nau/ryz: Naumov, G.B., Ryzhenko, B.N., and Khodakovsky, I.L., 1974, Handbook of Thermodynamic Data: U.S.G.S. WRD-74-001, 328p. (CoCl+, CoFe2O4, CoS, CoSO4:H2O, Delafossite, Ni2SiO4) +# 76mac: http://dx.doi.org/10.1016/0010-938X(76)90066-4 (Mn+3) +# 95pok/hel: http://dx.doi.org/10.2475/ajs.295.10.1255 (4 solutes, 4 solids) +# 85rar 2: http://dx.doi.org/10.1021/cr00070a003 (9 europium solids) +# 87rar 2: Rard, J.A., 1987, Update of the europium data base, October, 1987: LLNL Internal Memo. (3 europium solids) +# 87rua/sew: http://dx.doi.org/10.1016/0016-7037(87)90013-5 (HCl) +# 82sar/bar: Sarkar, A.K., Barnes, M.W., and Roy, D.M., 1982, Longevity of borehole and shaft sealing materials: thermodynamic properties of cements and related phases applied to repository sealing: ONWI Tech. Rep. ONWI-201, 52p. (16 solids) +# 84sve: http://dx.doi.org/10.1016/0016-7037(84)90203-5 (Sphaerocobaltite) +# 78vau/cra: Vaughan, D.J., and Craig, J.R., 1978, Mineral chemistry of metal sulfides: Cambridge Univ. Press, Cambridge, MA. (5 solids) +# 78wol: Wolery, T.J., 1978, Some chemical aspects of hydrothermal processes at mid-oceanic ridges -- A theoretical study. I. Basalt-sea water reaction and chemical cycling between the oceanic crust and the oceans. II. Calculation of chemical equilibrium between aqueous solutions and minerals: Unpub. Ph.D. Diss., Northwestern Univ., Evaston, IL, 263p. (23 clays) +# 87woo/gar: Woods, T.L., and Garrels, R.M., 1987, Thermodynamic values at low temperature for natural inorganic materials: An uncritical summary: Oxford Univ. Press, Oxford. (Atacamite, Brochantite, Dioptase) + +# Species have various valid temperature ranges, noted in the Range parameter. Currently, Phreeqc doesn’t use this parameter, so it is up to the user to remain in the valid temperature range for all data used. + +# Example entry block: + +# Formation reaction from basis species +# -llnl_gamma # ion size parameter in B-dot Debye-Huckel equation +# log_k # at 25C, 1 bar, used if no -delta_H or -analytic +# -delta_H # molar enthalpy of reaction, used if no -analytic +# # deltafH # molar enthalpy of formation from reference compounds +# -analytic b1 b2 b3 b4 b5 b6 # logK = b1 + b2*T + b3/T + b4*log(T) + b5/T2 + b6*T2 +# # Range Tmin-Tmax # of validity of -analytic +# -Vm a1 a2 a3 a4 omega # See APP14, SH88 for equations +# # Extrapol # extrapolation algorithm +# # Ref # references + +LLNL_AQUEOUS_MODEL_PARAMETERS +-temperatures + 0.01 25 60 100 + 150 200 250 300 +#debye huckel a (adh) +-dh_a + 0.4939 0.5114 0.5465 0.5995 + 0.6855 0.7994 0.9593 1.2180 +#debye huckel b (bdh) +-dh_b + 0.3253 0.3288 0.3346 0.3421 + 0.3525 0.3639 0.3766 0.3925 +-bdot + 0.0374 0.0410 0.0438 0.0460 + 0.0470 0.0470 0.0340 0 +#cco2 (coefficients for the Drummond (1981) polynomial) +-co2_coefs + -1.0312 0.0012806 + 255.9 0.4445 + -0.001606 + +SOLUTION_MASTER_SPECIES + +#element species alk gfw_formula element_gfw + +Al Al+3 0 Al 26.9815 +Alkalinity HCO3- 1 Ca0.5(CO3)0.5 50.05 +B B(OH)3 0 B 10.811 +B(3) B(OH)3 0 B -36.44179 +C(-4) CH4 0 CH4 -33.31051 +C(-3) C2H6 0 C2H6 -30.54674 +C(-2) C2H4 0 C2H4 -28.08539 +C HCO3- 1 HCO3 12.011 +C(+2) CO 0 C -23.87691 +C(+4) HCO3- 1 HCO3 -22.05727 +Ca Ca+2 0 Ca 40.078 +Cl Cl- 0 Cl 35.4527 +Cl(-1) Cl- 0 Cl -17.43358 +Cl(1) ClO- 0 Cl -16.11094 +Cl(3) ClO2- 0 Cl -14.87484 +Cl(5) ClO3- 0 Cl -13.71476 +Cl(7) ClO4- 0 Cl +Co Co+2 0 Co 58.9332 +Co(+2) Co+2 0 Co +Co(+3) Co+3 0 Co +Cr CrO4-2 0 CrO4-2 51.9961 +Cr(+2) Cr+2 0 Cr +Cr(+3) Cr+3 0 Cr +Cr(+6) CrO4-2 0 Cr +Cu Cu+2 0 Cu 63.546 +Cu(+1) Cu+1 0 Cu +Cu(+2) Cu+2 0 Cu +E e- 0 0 0 +Eu Eu+3 0 Eu 151.965 +Eu(+2) Eu+2 0 Eu +Eu(+3) Eu+3 0 Eu +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe +Fe(+3) Fe+3 -2 Fe +Gd Gd+3 0 Gd 157.25 +Gd(+3) Gd+3 0 Gd +H H+ -1 H 1.0079 +H(0) H2 0 H +H(+1) H+ -1 0 +K K+ 0 K 39.0983 +Li Li+ 0 Li 6.941 +Mg Mg+2 0 Mg 24.305 +Mn Mn+2 0 Mn 54.938 +Mn(+2) Mn+2 0 Mn +Mn(+3) Mn+3 0 Mn +Mn(+6) MnO4-2 0 Mn +Mn(+7) MnO4- 0 Mn +Mo MoO4-2 0 Mo 95.94 +N NH3 1 N 14.0067 +N(-3) NH3 1 N +N(0) N2 0 N +N(+3) NO2- 0 N +N(+5) NO3- 0 N +Na Na+ 0 Na 22.9898 +Ni Ni+2 0 Ni 58.69 +O H2O 0 O 15.994 +O(-2) H2O 0 0 +O(0) O2 0 O +P HPO4-2 2 P 30.9738 +P(5) HPO4-2 2 P +S SO4-2 0 SO4 32.066 +S(-2) HS- 1 S +S(+2) S2O3-2 0 S +S(+3) S2O4-2 0 S +S(+4) SO3-2 0 S +S(+5) S2O5-2 0 S +S(+6) SO4-2 0 SO4 +S(+7) S2O8-2 0 S +S(+8) HSO5- 0 S +Sc Sc+3 0 Sc 44.9559 +Si SiO2 0 SiO2 28.0855 +Sm Sm+3 0 Sm 150.36 +Sm(+2) Sm+2 0 Sm +Sm(+3) Sm+3 0 Sm +Th Th+4 0 Th 232.0381 +Ti Ti(OH)4 0 Ti 47.88 +U UO2+2 0 U 238.0289 +U(+3) U+3 0 U +U(+4) U+4 0 U +U(+5) UO2+ 0 U +U(+6) UO2+2 0 U +Zn Zn+2 0 Zn 65.39 + +SOLUTION_SPECIES + +#------------------ +# 31 basis species +#------------------ + +Al+3 = Al+3 + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -128.681 kcal/mol + -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # APP14, BH86 + +B(OH)3 = B(OH)3 + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -256.82 kcal/mol + -Vm 7.0643 8.847 3.5844 -3.1451 -0.2 0 0 0 0 0 # SHS89 + +Ca+2 = Ca+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -129.8 kcal/mol + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # APP14 + +Cl- = Cl- + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -39.933 kcal/mol + -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 # APP14 + +Co+2 = Co+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -13.9 kcal/mol + -Vm -1.2252 -8.9356 5.3191 -2.4095 1.47690 0 0 0 0 0 # SSW+97 + +CrO4-2 = CrO4-2 + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -210.6 kcal/mol + -Vm 5.4891 5.6223 3.5382 -3.0113 3.00240 0 0 0 0 0 # SSW+97 + +Cu+2 = Cu+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH 15.7 kcal/mol + -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 # APP14 + +e- = e- + +Eu+3 = Eu+3 + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -144.7 kcal/mol + -Vm -3.1037 -15.3599 11.7871 -2.144 2.3161 0 0 0 0 0 # SH88 + +Fe+2 = Fe+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -22.05 kcal/mol + -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 # APP14 + +Gd+3 = Gd+3 + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -164.2 kcal/mol + -Vm -2.9771 -15.0506 11.6656 -2.1568 2.3265 0 0 0 0 0 # SH88 + +H+ = H+ + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -0 kJ/mol + +HCO3- = HCO3- + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -164.898 kcal/mol + -Vm 7.5621 1.1505 1.2346 -2.8266 1.27330 0 0 0 0 0 # SH88 + +HPO4-2 = HPO4-2 + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -308.815 kcal/mol + -Vm 3.6315 1.0857 5.3233 -2.8239 3.33630 0 0 0 0 0 # SH88 + +K+ = K+ + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -60.27 kcal/mol + -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 # APP14 + +Li+ = Li+ + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -66.552 kcal/mol + -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # APP14, E68 + +Mg+2 = Mg+2 + -llnl_gamma 8 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -111.367 kcal/mol + -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 # APP14 + +Mn+2 = Mn+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -52.724 kcal/mol + -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # APP14 + +MoO4-2 = MoO4-2 + -llnl_gamma 4.5 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -238.5 kcal/mol + -Vm 6.9651 2.7095 18.6617 -2.8909 3.07770 0 0 0 0 0 # SSW+97 + +NH3 = NH3 + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -19.44 kcal/mol + -Vm 5.0911 2.797 8.6248 -2.8946 -7.690e-2 0 0 0 0 0 # SHS89 + +Na+ = Na+ + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -57.433 kcal/mol + -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # APP14 + +Ni+2 = Ni+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -12.9 kcal/mol + -Vm -1.6942 -11.9181 10.4344 -2.2863 1.50670 0 0 0 0 0 # SH88 + +H2O = H2O + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -68.317 kcal/mol + +SO4-2 = SO4-2 + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -217.4 kcal/mol + -Vm 8.0 2.3 -46.04 6.245 3.82 0 0 0 0 1 # APP14 + +Sc+3 = Sc+3 + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -146.8 kcal/mol + -Vm -2.1109 -12.9294 10.817 -2.2444 2.5003 0 0 0 0 0 # SSW+97 + +SiO2 = SiO2 + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -209.775 kcal/mol + -Vm 1.9 1.7 20 -2.7 0.12910 0 0 0 0 0 # SHS89 + +Sm+3 = Sm+3 + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -165.2 kcal/mol + -Vm -3.2065 -15.6108 11.8857 -2.1337 2.2955 0 0 0 0 0 # SH88 + +Th+4 = Th+4 + -llnl_gamma 11 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -183.8 kcal/mol + -Vm -4.2886 -18.25 12.9154 -2.0244 3.70930 0 0 0 0 0 # SSW+97 + +Ti(OH)4 = Ti(OH)4 + -llnl_gamma 3 + log_k 0 +# deltafH -0 kcal/mol + -Vm 7.366874 10.21009 1.152964 -3.201004 0.01498566 0 0 0 0 0 # Ste01 + +UO2+2 = UO2+2 + -llnl_gamma 4.5 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -1019 kJ/mol + -Vm 3.0256 -4.1084 15.3326 -2.6091 1.40990 0 0 0 0 0 # SSW+97 + +Zn+2 = Zn+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -36.66 kcal/mol + -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 # APP14 + +#------------------- +# 40 Redox couples +#------------------- + +2H2O = O2 + 4H+ + 4e- + -CO2_llnl_gamma + log_k -85.9951 + -delta_H 559.543 kJ/mol +# deltafH -2.9 kcal/mol + -analytic 38.0229 7.99407e-3 -2.7655e4 -1.4506e1 199838.45 +# Range 0-350 + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 +# Extrapol supcrt92 +# Ref SHS89 + +SO4-2 + H+ = HS- + 2 O2 + -llnl_gamma 3.5 + log_k -138.3169 + -delta_H 869.226 kJ/mol +# deltafH -3.85 kcal/mol + -analytic 2.6251e1 3.9525e-2 -4.5443e4 -1.1107e1 3.1843e5 +# Range 0-350 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.44100 +# Extrapol supcrt92 +# Ref SH88 + +.5 O2 + 2 HS- = S2-2 + H2O + -llnl_gamma 4.0 + log_k 33.2673 +# deltafH -0 kcal/mol + -analytic 0.21730e2 -0.12307e-2 0.10098e5 -0.88813e1 0.15757e3 + -mass_balance S(-2)2 +# Range 0-350 + -Vm 5.5797 5.8426 3.4536 -3.0205 3.10830 +# Extrapol supcrt92 +# Ref SH88 + +2 H+ + 2 SO3-2 = S2O3-2 + O2 + H2O + -llnl_gamma 4.0 + log_k -40.2906 +# deltafH -0 kcal/mol + -analytic 0.77679e2 0.65761e-1 -0.15438e5 -0.34651e2 -0.24092e3 +# Range 0-350 + -Vm 6.6685 12.4951 -7.7281 -3.2955 2.96940 +# Extrapol supcrt92 +# Ref SH88 + +H+ + HCO3- + H2O = CH4 + 2 O2 + -llnl_gamma 3.0 + log_k -144.1412 + -delta_H 863.599 kJ/mol +# deltafH -21.01 kcal/mol + -analytic -0.41698e2 0.36584e-1 -0.40675e5 0.93479e1 -0.63468e3 +# Range 0-350 + -Vm 6.7617 8.7279 2.3212 -3.1397 -0.31790 +# Extrapol supcrt92 +# Ref SH90 + +2 H+ + 2 HCO3- + H2O = C2H6 + 3.5 O2 + -llnl_gamma 3.0 + log_k -228.6072 +# deltafH -0 kcal/mol + #analytic -0.10777e2 0.72105e-1 -0.67489e5 -0.13915e2 -0.10531e4 + -analytic -491.3 1.148 -10004 0 0 -8.06e-4 # !!! Using CHNOSZ, discrepant with above expression unless the first term is -0.10777e2 instead of 0.10777e2 +# Range 0-350 + -Vm 8.75 13.1051 1.6258 -3.3207 -0.06270 +# Extrapol supcrt92 +# Ref SH90 + +2 H+ + 2 HCO3- = C2H4 + 3 O2 + -llnl_gamma 3.0 + log_k -254.5034 + -delta_H 1446.6 kJ/mol +# deltafH 24.65 kcal/mol + #analytic -0.30329e2 0.71187e-1 -0.73140e5 + -analytic 6e-2 3.60e-2 -7.17e4 +# Range 0-350 + -Vm 7.856 12.6391 -1.8737 -3.3014 -0.4 +# Extrapol supcrt92 +# Ref SH90 + +HCO3- + H+ = CO + H2O + 0.5 O2 + -llnl_gamma 3.0 + log_k -41.7002 + -delta_H 277.069 kJ/mol +# deltafH -28.91 kcal/mol + -analytic 1.0028e2 4.6877e-2 -1.8062e4 -4.0263e1 3.8031e5 +# Range 0-350 + -Vm 6.2373 7.4498 2.8184 -3.0869 -0.37150 +# Extrapol supcrt92 +# Ref SM93 + +Cl- + 0.5 O2 = ClO- + -llnl_gamma 4.0 + log_k -15.1014 + -delta_H 66.0361 kJ/mol +# deltafH -25.6 kcal/mol + -analytic 6.1314e1 3.4812e-3 -6.0952e3 -2.3043e1 -9.5128e1 +# Range 0-350 + -Vm 2.3599 -2.0164 6.5356 -2.6955 1.47670 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +O2 + Cl- = ClO2- + -llnl_gamma 4.0 + log_k -23.108 + -delta_H 112.688 kJ/mol +# deltafH -15.9 kcal/mol + -analytic 3.3638e0 -6.1675e-3 -4.9726e3 -2.0467e0 -2.5769e5 +# Range 0-350 + -Vm 5.2163 4.958 3.7949 -2.9839 1.2637 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +1.5 O2 + Cl- = ClO3- + -llnl_gamma 3.5 + log_k -17.2608 + -delta_H 81.3077 kJ/mol +# deltafH -24.85 kcal/mol + -analytic 2.8852e1 -4.8281e-3 -4.6779e3 -1.0772e1 -2.0783e5 +# Range 0-350 + -Vm 7.1665 9.7172 1.9307 -3.1807 1.0418 +# Extrapol supcrt92 +# Ref SH88 + +2 O2 + Cl- = ClO4- + -llnl_gamma 3.5 + log_k -15.7091 + -delta_H 62.0194 kJ/mol +# deltafH -30.91 kcal/mol + -analytic 7.0280e1 -6.8927e-5 -5.5690e3 -2.6446e1 -1.6596e5 +# Range 0-350 + -Vm 8.1411 15.5654 -7.8077 -3.4224 0.9699 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +H+ + Co+2 + 0.25 O2 = Co+3 + 0.5 H2O + -llnl_gamma 5.0 + log_k -11.4845 + -delta_H 10.3198 kJ/mol +# deltafH 22 kcal/mol + -analytic -2.2827e1 -1.2222e-2 -7.2117e2 7.0306 -1.1247e1 +# Range 0-350 + -Vm -2.8678 -14.7777 11.5439 -2.1680 2.6901 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +4 H+ + CrO4-2 = Cr+2 + 2 H2O + O2 + -llnl_gamma 4.5 + log_k -21.6373 + -delta_H 153.829 kJ/mol +# deltafH -34.3 kcal/mol + -analytic 6.9003e1 6.2884e-2 -6.9847e3 -3.4720e1 -1.0901e2 +# Range 0-350 + -Vm -0.8036 -9.74 9.5688 -2.3762 1.4287 # SSW+97 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 76del/hal differ by 2 log K at 0C, 0.7 log K at 300C + +5 H+ + CrO4-2 = Cr+3 + 2.5 H2O + 0.75 O2 + -llnl_gamma 9.0 + log_k 8.3842 + -delta_H -81.0336 kJ/mol +# deltafH -57 kcal/mol + -analytic 5.1963e1 6.0932e-2 5.4256e3 -3.2290e1 8.4645e1 +# Range 0-350 + -Vm -2.7824 -14.5709 11.4661 -2.1765 2.7403 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 76del/hal differ by 1.5 log K at 0C, 0.8 log K at 300C + +Cu+2 + 0.5 H2O = Cu+ + H+ + 0.25 O2 + -llnl_gamma 4.0 + log_k -18.7704 + -delta_H 145.877 kJ/mol +# deltafH 17.132 kcal/mol + -analytic 3.7909e1 1.3731e-2 -8.1506e3 -1.3508e1 -1.2719e2 +# Range 0-350 + -Vm 0.807 -5.804 8.0165 -2.5390 0.40460 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +Eu+3 + 0.5 H2O = Eu+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -27.5115 + -delta_H 217.708 kJ/mol +# deltafH -126.1 kcal/mol + -analytic 3.0300e1 1.4126e-2 -1.2319e4 -9.0585e0 1.5289e5 +# Range 0-350 + -Vm 0.0407 -7.6776 8.7578 -2.4615 1.0929 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +H+ + Fe+2 + 0.25 O2 = Fe+3 + 0.5 H2O + -llnl_gamma 9.0 + log_k 8.4899 + -delta_H -97.209 kJ/mol +# deltafH -11.85 kcal/mol + -analytic -1.7808e1 -1.1753e-2 4.7609e3 5.5866 7.4295e1 +# Range 0-350 + -Vm -2.4256 -13.6961 11.1141 -2.2127 2.58120 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +H2O = H2 + 0.5 O2 + -CO2_llnl_gamma + log_k -46.1066 + -delta_H 275.588 kJ/mol +# deltafH -1 kcal/mol + -analytic 6.6835e1 1.7172e-2 -1.8849e4 -2.4092e1 4.2501e5 +# Range 0-350 + -Vm 5.1427 4.7758 3.8729 -2.9764 -0.209 +# Extrapol supcrt92 +# Ref SHS89 + +SO4-2 + H+ + 0.5 O2 = HSO5- + -llnl_gamma 4.0 + log_k -17.2865 + -delta_H 140.038 kJ/mol +# deltafH -185.38 kcal/mol + -analytic 5.9944e1 3.0904e-2 -7.7494e3 -2.4420e1 -1.2094e2 +# Range 0-350 + -Vm 8.9391 14.043 0.2349 -3.3594 0.86110 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +Mn+2 + H+ + 0.25 O2 = Mn+3 + 0.5 H2O + -llnl_gamma 5.0 + log_k -4.0811 + -delta_H -65.2892 kJ/mol +# deltafH -34.895 kcal/mol + -analytic 3.8873e1 1.7458e-2 2.0757e3 -2.2274e1 3.2378e1 +# Range 0-350 + -Vm -2.932 -14.934 11.6041 -2.1615 2.70250 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 76mac match + +2 H2O + O2 + Mn+2 = MnO4-2 + 4 H+ + -llnl_gamma 4.0 + log_k -32.4146 + -delta_H 151.703 kJ/mol +# deltafH -156 kcal/mol + -analytic -1.0407e1 -4.6464e-2 -1.0515e4 1.0943e1 -1.6408e2 +# Range 0-350 + -Vm 5.6596 6.0368 3.3786 -3.0285 2.98030 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 NH3 + 1.5 O2 = N2 + 3 H2O + -llnl_gamma 3.0 + log_k 116.4609 + -delta_H -687.08 kJ/mol +# deltafH -2.495 kcal/mol + -analytic -8.2621e1 -1.4671e-2 4.0068e4 2.9090e1 -2.5924e5 +# Range 0-350 + -Vm 6.2046 7.3685 2.8539 -3.0836 -0.34680 +# Extrapol supcrt92 +# Ref SHS89 + +1.5 O2 + NH3 = NO2- + H+ + H2O + -llnl_gamma 3.0 + log_k +46.8653 + -delta_H -290.901 kJ/mol +# deltafH -25 kcal/mol + -analytic -1.7011e1 -3.3459e-2 1.3999e4 1.1078e1 -4.8255e4 +# Range 0-350 + -Vm 5.5864 5.859 3.4472 -3.0212 1.18470 +# Extrapol supcrt92 +# Ref SH88 + +2 O2 + NH3 = NO3- + H+ + H2O + -llnl_gamma 3.0 + log_k 62.1001 + -delta_H -387.045 kJ/mol +# deltafH -49.429 kcal/mol + -analytic -3.9468e1 -3.9697e-2 2.0614e4 1.8872e1 -2.1917e5 +# Range 0-350 + -Vm 7.3161 6.7824 -4.6838 -3.0594 1.09770 +# Extrapol supcrt92 +# Ref SH88 + +2 H+ + 2 SO3-2 = S2O4-2 + .5 O2 + H2O + -llnl_gamma 5.0 + log_k -25.2076 +# deltafH -0 kcal/mol + -analytic -2.3172e2 2.0393e-3 -7.1011 8.3239e1 9.4155e-1 +# Range 0-350 + -Vm 6.6784 8.528 2.3917 -3.1314 2.87720 +# Extrapol supcrt92 +# Ref SSW+97 + +2 SO3-2 + .5 O2 + 2 H+ = S2O6-2 + H2O + -llnl_gamma 4.0 + log_k 41.8289 +# deltafH -0 kcal/mol + -analytic 0.14458e3 0.61449e-1 0.71877e4 -0.58657e2 0.11211e3 +# Range 0-350 + -Vm 8.2257 12.3054 0.9087 -3.2876 2.75870 +# Extrapol supcrt92 +# Ref SSW+97 + +2 SO3-2 + 1.5 O2 + 2 H+ = S2O8-2 + H2O + -llnl_gamma 4.0 + log_k 70.7489 +# deltafH -0 kcal/mol + -analytic 0.18394e3 0.60414e-1 0.13864e5 -0.71804e2 0.21628e3 +# Range 0-350 + -Vm 13.3622 24.8454 -4.0153 -3.8061 2.32810 +# Extrapol supcrt92 +# Ref SH88 + +O2 + H+ + 3 HS- = S3-2 + 2 H2O + -llnl_gamma 4.0 + log_k 79.3915 +# deltafH -0 kcal/mol + -analytic -0.51626e2 0.70208e-2 0.31797e5 0.11927e2 -0.64249e6 + -mass_balance S(-2)3 +# Range 0-350 + -Vm 6.7661 8.7396 2.315 -3.1403 2.97490 +# Extrapol supcrt92 +# Ref SH88 + +3 SO3-2 + 4 H+ = S3O6-2 + .5 O2 + 2 H2O + -llnl_gamma 4.0 + log_k -6.2316 +# deltafH -0 kcal/mol + -analytic 0.23664e3 0.12702 -0.10110e5 -0.99715e2 -0.15783e3 +# Range 0-350 + -Vm 8.4155 12.7691 0.7268 -3.3068 2.71310 +# Extrapol supcrt92 +# Ref SSW+97 + +1.5 O2 + 2 H+ + 4 HS- = S4-2 + 3 H2O + -llnl_gamma 4.0 + log_k 125.2958 +# deltafH -0 kcal/mol + -analytic 0.20875e3 0.58133e-1 0.33278e5 -0.85833e2 0.51921e3 + -mass_balance S(-2)4 +# Range 0-350 + -Vm 7.9381 11.6012 1.1902 -3.2586 2.83900 +# Extrapol supcrt92 +# Ref SH88 + +4 SO3-2 + 6 H+ = S4O6-2 + 1.5 O2 + 3 H2O + -llnl_gamma 4.0 + log_k -38.3859 +# deltafH -0 kcal/mol + -analytic 0.32239e3 0.19555 -0.23617e5 -0.13729e3 -0.36862e3 +# Range 0-350 + -Vm 10.2672 17.2902 -1.0502 -3.4937 2.28050 +# Extrapol supcrt92 +# Ref SSW+97 + +2 O2 + 3 H+ + 5 HS- = S5-2 + 4 H2O + -llnl_gamma 4.0 + log_k 170.9802 +# deltafH -0 kcal/mol + -analytic 0.30329e3 0.88033e-1 0.44739e5 -0.12471e3 0.69803e3 + -mass_balance S(-2)5 +# Range 0-350 + -Vm 9.1107 14.4645 0.0649 -3.3770 2.70510 +# Extrapol supcrt92 +# Ref SH88 + +5 SO3-2 + 8 H+ = S5O6-2 + 2.5 O2 + 4 H2O + -llnl_gamma 4.0 + log_k -99.4206 +# deltafH -0 kcal/mol + -analytic 0.42074e3 0.25833 -0.43878e5 -0.18178e3 -0.68480e3 +# Range 0-350 + -Vm 8.8725 13.8806 0.2986 -3.3527 2.60760 +# Extrapol supcrt92 +# Ref SSW+97 + +H+ + HCO3- + HS- + NH3 = SCN- + 3 H2O + -llnl_gamma 3.5 + log_k 3.0070 +# deltafH -0 kcal/mol + -analytic 0.16539e3 0.49623e-1 -0.44624e4 -0.65544e2 -0.69680e2 +# Range 0-350 + -Vm 7.0244 9.3687 2.0708 -3.1662 1.10730 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +SO4-2 = SO3-2 + 0.5 O2 + -llnl_gamma 4.5 + log_k -46.6244 + -delta_H 267.985 kJ/mol +# deltafH -151.9 kcal/mol + -analytic -1.3771e1 6.5102e-4 -1.3330e4 4.7164 -2.0800e2 +# Range 0-350 + -Vm 2.4632 -1.7691 6.4494 -2.7058 3.321 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +Sm+3 + 0.5 H2O = Sm+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -47.9624 + -delta_H 326.911 kJ/mol +# deltafH -120.5 kcal/mol + -analytic -1.0217e1 7.7548e-3 -1.6285e4 5.4711 9.1931e4 +# Range 0-350 + -Vm -0.0353 -7.8592 8.8194 -2.454 1.1512 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +UO2+2 + H+ = U+3 + 0.75 O2 + 0.5 H2O + -llnl_gamma 5.0 + log_k -64.8028 + -delta_H 377.881 kJ/mol +# deltafH -489.1 kJ/mol + -analytic 2.5133e1 6.4088e-3 -2.2542e4 -8.1423 3.4793e5 +# Range 0-350 + -Vm -2.8438 -14.722 11.528 -2.1703 2.27520 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +2 H+ + UO2+2 = U+4 + H2O + 0.5 O2 + -llnl_gamma 5.5 + log_k -33.9491 + -delta_H 135.895 kJ/mol +# deltafH -591.2 kJ/mol + -analytic 4.4837e1 1.0129e-2 -1.1787e4 -1.9194e1 4.6436e5 +# Range 0-350 + -Vm -4.2836 -18.2319 12.8955 -2.0252 3.68350 # SSW+97 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +UO2+2 + 0.5 H2O = UO2+ + H+ + 0.25 O2 + -llnl_gamma 4.0 + log_k -20.0169 + -delta_H 133.759 kJ/mol +# deltafH -1025.13 kJ/mol + -analytic 8.0480 9.5845e-3 -6.5994e3 -3.5515 -1.0298e2 +# Range 0-350 + -Vm 3.3767 0.4614 5.5725 -2.7980 0.63880 # SSW+97 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +#--------------------------- +# 156 other aqueous species +#--------------------------- + +2 CH3COOH + Al+3 = Al(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -5.595 + -delta_H -46.8566 kJ/mol +# deltafH -372.08 kcal/mol + -analytic -4.2528e1 2.1431e-3 3.1658e2 1.1585e1 5.8604e5 +# Range 0-350 + -Vm 8.9971 14.1844 0.1805 -3.3653 1.39180 +# Extrapol supcrt92 +# Ref SK93, differ by 2.2 log K at 0C, 1 log K at 300C + +2 H2O + Al+3 = AlO2- + 4 H+ + -llnl_gamma 4.0 + log_k -22.8833 + -delta_H 180.899 kJ/mol +# deltafH -222.079 kcal/mol + -analytic 1.0803e1 -3.4379e-3 -9.7391e3 0e0 0e0 +# Range 0-350 + -Vm 3.7221 3.9954 -1.5879 -2.9441 1.74180 +# Extrapol supcrt92 +# Ref SSW+97, 95pok/hel match + +H2O + Al+3 = AlOH+2 + H+ + -llnl_gamma 4.5 + log_k -4.9571 + -delta_H 49.798 kJ/mol +# deltafH -185.096 kcal/mol + -analytic -2.6224e-1 8.8816e-3 -1.8686e3 -4.3195e-1 -2.9158e1 +# Range 0-350 + -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # APP14, BH86 +# Extrapol supcrt92 +# Ref SSW+97, 95pok/hel match + +B(OH)3 = BO2- + H+ + H2O + -llnl_gamma 4.0 + log_k -9.2449 + -delta_H 16.3302 kJ/mol +# deltafH -184.6 kcal/mol + -analytic -1.0500e2 -3.3447e-2 1.4706e3 4.0724e1 2.2978e1 +# Range 0-350 + -Vm -2.2428 -6.2065 -6.3216 -2.5224 1.75950 +# Extrapol supcrt92 +# Ref SH88 + +HCO3- + H+ = CO2 + H2O + -CO2_llnl_gamma + log_k 6.3447 + -delta_H -9.7027 kJ/mol +# deltafH -98.9 kcal/mol + -analytic -1.0534e1 2.1746e-2 2.5216e3 7.9125e-1 3.9351e1 +# Range 0-350 + -Vm 6.2466 7.4711 2.8136 -3.0879 -0.1934 +# Extrapol supcrt92 +# Ref SSW01, SHS89 + +HCO3- = CO3-2 + H+ + -llnl_gamma 4.5 + log_k -10.3288 + -delta_H 14.6984 kJ/mol +# deltafH -161.385 kcal/mol + -analytic -6.9958e1 -3.3526e-2 -7.0846e1 2.8224e1 -1.0849 +# Range 0-350 + -Vm 2.8524 -3.9844 6.4142 -2.6143 3.39140 +# Extrapol supcrt92 +# Ref SH88 + +NH3 + HCO3- = CN- + 2 H2O + 0.5 O2 + -llnl_gamma 3.0 + log_k -56.0505 + -delta_H 344.151 kJ/mol +# deltafH 36 kcal/mol + -analytic -1.1174e1 3.8167e-3 -1.7063e4 4.5349e0 -2.6625e2 +# Range 0-350 + -Vm 5.4714 5.5813 3.5497 -3.0096 1.29000 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +HCO3- + H+ = HCOOH + 0.5 O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -39.0524 + -analytic -16.6 0.041 -10000 0 0 -1.205e-5 +# Range 0-350 + -Vm 6.3957 7.7713 2.8318 -3.1002 -0.33 +# Extrapol supcrt92 +# Ref Sho95 + +HCOOH = HCOO- + H+ + -llnl_gamma 3.5 # EQ3/6 data0.sup + log_k -3.752994 + -analytic -6.456 0.01694 0 0 0 -2.71e-5 +# Range 0-350 + -Vm 5.7842 4.7242 7.363 -2.9742 1.3003 +# Extrapol supcrt92 +# Ref Sho95 + +2 HCO3- + 2 H+ = CH3COOH + 2 O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -141.99219 + -analytic -6.037 0.0104 -42362 0 0 3.604e-5 +# Range 0-350 + -Vm 11.6198 5.218 2.5088 -2.9946 -0.15 +# Extrapol supcrt92 +# Ref Sho95 + +CH3COOH = CH3COO- + H+ + -llnl_gamma 4.5 + log_k -4.7572 +# deltafH -0 kcal/mol + -analytic -0.96597e2 -0.34535e-1 0.19753e4 0.38593e2 0.30850e2 +# Range 0-350 + -Vm 7.7525 8.6996 7.5825 -3.1385 1.31820 +# Extrapol supcrt92 +# Ref Sho95 + +2 NH3 + HCO3- + H+ = CO(NH2)2 + 2 H2O + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k 6.631821 + -analytic 15.98 -4.41e-2 0 0 0 4.25e-5 +# Range 0-350 + -Vm 7.7158 7.3031 10.9353 -3.0808 -0.3006 +# Extrapol supcrt92 +# Ref SM93 + +3 H+ + 3 HCO3- + H2O = C3H8 + 5 O2 + -llnl_gamma 3.0 # thermo.com.V8.R6+.tdat + log_k -363.088 + -analytic -8.04e2 1.877 0 0 0 -1.33e-3 +# Range 0-350 + -Vm 10.768 17.6785 -0.5878 -3.5097 -0.165 +# Extrapol supcrt92 +# Ref SH90 + +H+ + HCO3- + H2O = CH3OH + 1.5 O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -117.9046 + -analytic -262.5446137 6.159125942e-1 0 0 0 -4.375362728e-4 +# Range 0-350 + -Vm 6.9383 5.5146 11.4018 -3.0069 -0.14760 +# Extrapol supcrt92 +# Ref SH90 + +H2O + 2 HCO3- + 2 H+ = CH3CH2OH + 3 O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -224.1415 + -analytic -423.8 0.989 -10003 0 0 -6.93e-4 +# Range 0-350 + -Vm 9.2333 9.9581 12.1445 -3.1906 -0.2037 +# Extrapol supcrt92 +# Ref SH90 + +HCO3- + H+ = CH2O + O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -86.57248 + -analytic -17.3 0.0404 -24072 0 0 -6.57e-6 +# Range 0-350 + -Vm 5.3113 5.3139 3.3901 -2.9986 -0.3984 +# Extrapol supcrt92 +# Ref SS93 + +2 CH3COOH + Ca+2 = Ca(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.3814 + -delta_H -2.7196 kJ/mol +# deltafH -362.65 kcal/mol + -analytic -1.0320e1 4.0012e-3 -3.6281e3 2.4421 7.0175e5 +# Range 0-350 + -Vm 12.9911 23.9379 -3.6556 -3.7685 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Ca+2 + CH3COOH = CaCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.8263 + -delta_H 1.17152 kJ/mol +# deltafH -245.62 kcal/mol + -analytic -8.8826 3.1672e-3 -1.0764e3 2.0526 2.3599e5 +# Range 0-350 + -Vm 5.9002 6.6232 3.1505 -3.0527 0.36360 +# Extrapol supcrt92 +# Ref SK93 + +HCO3- + Ca+2 = CaCO3 + H+ + -llnl_gamma 3.0 + log_k -7.0017 + -delta_H 30.5767 kJ/mol +# deltafH -287.39 kcal/mol + -analytic 2.3045e2 5.5350e-2 -8.5056e3 -9.1096e1 -1.3279e2 +# Range 0-350 + -Vm -0.3907 -8.7325 9.1753 -2.4179 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +Cl- + Ca+2 = CaCl+ + -llnl_gamma 4.0 + log_k -0.6956 + -delta_H 2.02087 kJ/mol +# deltafH -169.25 kcal/mol + -analytic 8.1498e1 3.8387e-2 -1.3763e3 -3.5968e1 -2.1501e1 +# Range 0-350 + -Vm 2.7148 -1.1497 6.1949 -2.7314 0.48620 +# Extrapol supcrt92 +# Ref SSH97 differ by 0.3 log K at 0C, 1.2 log K at 300C + +2 Cl- + Ca+2 = CaCl2 + -llnl_gamma 3.0 + log_k -0.6436 + -delta_H -5.8325 kJ/mol +# deltafH -211.06 kcal/mol + -analytic 1.8178e2 7.6910e-2 -3.1088e3 -7.8760e1 -4.8563e1 +# Range 0-350 + -Vm 6.2187 7.4058 2.8322 -3.0851 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +SO4-2 + Ca+2 = CaSO4 + -llnl_gamma 3.0 + log_k 2.1111 + -delta_H 5.4392 kJ/mol +# deltafH -345.9 kcal/mol + -analytic 2.8618e2 8.4084e-2 -7.6880e3 -1.1449e2 -1.2005e2 +# Range 0-350 + -Vm 2.7910 -.9666 6.1300 -2.7390 -.0010 # phreeqc.dat, SSH97 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + Co+2 = Co(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.1468 + -delta_H -22.4262 kJ/mol +# deltafH -251.46 kcal/mol + -analytic -2.0661e1 2.9014e-3 -2.2146e3 5.1702 6.4968e5 +# Range 0-350 + -Vm 11.9141 21.312 -2.6321 -3.6599 3.49629 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Co+2 = Co(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -11.281 + -delta_H -48.2415 kJ/mol +# deltafH -373.73 kcal/mol + -analytic 6.3384e1 -4.0669e-3 -1.4715e4 -1.9518e1 2.1524e6 +# Range 0-350 + -Vm 20.3474 41.8989 -10.7127 -4.5110 1.47140 +# Extrapol supcrt92 +# Ref SK93 + +Co+2 + CH3COOH = CoCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.2985 + -delta_H -8.70272 kJ/mol +# deltafH -132.08 kcal/mol + -analytic -5.4858 1.9147e-3 -1.1292e3 9.0555e-1 2.8223e5 +# Range 0-350 + -Vm 5.0294 4.4992 3.9806 -2.9649 0.64720 +# Extrapol supcrt92 +# Ref SK93 + +Co+2 + Cl- = CoCl+ + -llnl_gamma 4.0 + log_k 0.1547 + -delta_H 1.71962 kJ/mol +# deltafH -53.422 kcal/mol + -analytic 1.5234e2 5.6958e-2 -3.3258e3 -6.3849e1 -5.1942e1 +# Range 0-350 + -Vm 1.8028 -3.3766 7.0702 -2.6394 0.71910 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 74nau/ryz match + +2 H+ + 2 CrO4-2 = Cr2O7-2 + H2O + -llnl_gamma 4.0 + log_k 14.5192 + -delta_H -13.8783 kJ/mol +# deltafH -356.2 kcal/mol + -analytic 1.3749e2 6.5773e-2 -7.9472e2 -5.6525e1 -1.2441e1 +# Range 0-350 + -Vm 12.4303 22.568 -3.1161 -3.7119 2.12160 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 CH3COOH + Cu+2 = Cu(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -5.8824 + -delta_H -25.899 kJ/mol +# deltafH -222.69 kcal/mol + -analytic -2.6689e1 1.8048e-3 -1.8244e3 7.7008 6.5408e5 +# Range 0-350 + -Vm 11.8801 21.2264 -2.5925 -3.6564 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +2 CH3COOH + Cu+ = Cu(CH3COO)2- + 2 H+ + -llnl_gamma 4.0 + log_k -9.2139 + -delta_H -19.5476 kJ/mol +# deltafH -219.74 kcal/mol + -analytic -3.2712e2 -5.9087e-2 1.1386e4 1.2017e2 1.7777e2 +# Range 0-350 + -Vm 15.0715 29.0205 -5.6592 -3.9786 1.06910 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Cu+2 = Cu(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -9.3788 + -delta_H -53.2205 kJ/mol +# deltafH -345.32 kcal/mol + -analytic 3.9475e1 -6.2867e-3 -1.3233e4 -1.0643e1 2.1121e6 +# Range 0-350 + -Vm 20.2654 41.7019 -10.6422 -4.5029 1.3408 +# Extrapol supcrt92 +# Ref SK93 + +Cu+ + CH3COOH = CuCH3COO + H+ + -llnl_gamma 3.0 + log_k -4.4274 + -delta_H -4.19237 kJ/mol +# deltafH -99.97 kcal/mol + -analytic 6.3784 -4.5464e-4 -1.9995e3 -2.8359 2.7224e5 +# Range 0-350 + -Vm 7.3009 10.0483 1.7946 -3.1943 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Cu+2 + CH3COOH = CuCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -2.5252 + -delta_H -11.3805 kJ/mol +# deltafH -103.12 kcal/mol + -analytic -1.4930e1 5.1278e-4 -3.4874e2 4.3605 2.3504e5 +# Range 0-350 + -Vm 4.9722 4.362 4.029 -2.9592 0.56810 +# Extrapol supcrt92 +# Ref SK93 + +2 CH3COOH + Eu+3 = Eu(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -4.6912 + -delta_H -28.3257 kJ/mol +# deltafH -383.67 kcal/mol + -analytic -2.7589e1 1.5772e-3 -1.1008e3 7.9899 5.6652e5 +# Range 0-350 + -Vm 9.3029 14.9307 -0.1123 -3.3961 0.7384 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Eu+3 = Eu(CH3COO)3 + 3 H+ + -llnl_gamma 3.0 + log_k -7.9824 + -delta_H -47.3629 kJ/mol +# deltafH -504.32 kcal/mol + -analytic -3.7470e1 1.9276e-3 -1.0318e3 9.7078 7.4558e5 +# Range 0-350 + -Vm 16.6413 32.8512 -7.1605 -4.137 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Eu+3 + CH3COOH = EuCH3COO+2 + H+ + -llnl_gamma 4.5 + log_k -1.9571 + -delta_H -14.5603 kJ/mol +# deltafH -264.28 kcal/mol + -analytic -1.5090e1 1.0352e-3 -6.4435e2 4.6225 3.1649e5 +# Range 0-350 + -Vm 2.75 -1.0666 6.169 -2.7348 1.5269 +# Extrapol supcrt92 +# Ref SK93 + +HCO3- + Eu+3 = EuCO3+ + H+ + -llnl_gamma 4.0 + log_k -2.4057 + -delta_H 90.7844 kJ/mol +# deltafH -287.9 kcal/mol # OBIGT: -311.27 kcal/mol HSS95 + -analytic 2.3548e2 5.3819e-2 -6.9908e3 -9.3137e1 -1.0915e2 +# Range 0-350 + -Vm -0.9842 -10.1779 9.7343 -2.3581 1.2465 +# Extrapol supcrt92 +# Ref HSS95 + +Eu+2 + Cl- = EuCl+ + -llnl_gamma 4.0 + log_k 0.3819 + -delta_H 8.50607 kJ/mol +# deltafH -164 kcal/mol + -analytic 6.8695e1 3.7619e-2 -1.0809e3 -3.0665e1 -1.6887e1 +# Range 0-350 + -Vm 5.1742 4.8499 3.8487 -2.9794 0.2557 +# Extrapol supcrt92 +# Ref HSS95 + +Eu+3 + Cl- = EuCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 13.9453 kJ/mol +# deltafH -181.3 kcal/mol + -analytic 7.9275e1 3.7878e-2 -1.7895e3 -3.4041e1 -2.7947e1 +# Range 0-350 + -Vm -0.3777 -8.6968 9.1514 -2.4194 1.4671 +# Extrapol supcrt92 +# Ref HSS95 + +2 Cl- + Eu+3 = EuCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 18.6857 kJ/mol +# deltafH -220.1 kcal/mol # OBIGT: -204.6 kcal/mol HSS95 + -analytic 2.1758e2 8.0336e-2 -5.5499e3 -9.0087e1 -8.6665e1 +# Range 0-350 + -Vm 9.1152 14.474 0.0641 -3.3773 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +3 Cl- + Eu+3 = EuCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 11.2926 kJ/mol +# deltafH -261.8 kcal/mol + -analytic 4.2075e2 1.2890e-1 -1.1288e4 -1.7043e2 -1.7627e2 +# Range 0-350 + -Vm 6.2132 7.3881 2.8493 -3.0843 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +3 Cl- + Eu+2 = EuCl3- + -llnl_gamma 4.0 + log_k 2.0253 + -delta_H -3.76978 kJ/mol +# deltafH -246.8 kcal/mol + -analytic 1.1546e1 6.4683e-2 3.7299e3 -1.6672e1 5.8196e1 +# Range 0-350 + -Vm 13.946 26.2721 -4.579 -3.865 0.9527 +# Extrapol supcrt92 +# Ref HSS95 + +4 Cl- + Eu+3 = EuCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -9.90771 kJ/mol +# deltafH -306.8 kcal/mol + -analytic 4.8122e2 1.3081e-1 -1.2950e4 -1.9302e2 -2.0222e2 +# Range 0-350 + -Vm 10.9946 19.066 -1.7473 -3.5671 1.787 +# Extrapol supcrt92 +# Ref HSS95 + +4 Cl- + Eu+2 = EuCl4-2 + -llnl_gamma 4.0 + log_k 2.8470 + -delta_H -19.9493 kJ/mol +# deltafH -290.6 kcal/mol + -analytic -1.2842e2 5.0789e-2 9.8815e3 3.3565e1 1.5423e2 +# Range 0-350 + -Vm 19.473 39.7656 -9.8784 -4.4228 2.4755 +# Extrapol supcrt92 +# Ref HSS95 + +HPO4-2 + H+ + Eu+3 = EuH2PO4+2 + -llnl_gamma 4.5 + log_k 9.4484 + -delta_H -17.0916 kJ/mol +# deltafH -457.6 kcal/mol + -analytic 1.0873e2 6.3416e-2 2.7202e2 -4.8113e1 4.2122 +# Range 0-350 + -Vm 1.4946 -4.1236 7.3517 -2.6084 1.5372 +# Extrapol supcrt92 +# Ref HSS95 + +HCO3- + Eu+3 = EuHCO3+2 + -llnl_gamma 4.5 + log_k 1.6258 + -delta_H 8.77803 kJ/mol +# deltafH -307.5 kcal/mol + -analytic 3.9266e1 3.1608e-2 -9.8731e1 -1.8875e1 -1.5524 +# Range 0-350 + -Vm 0.4928 -6.572 8.3198 -2.5072 1.286 +# Extrapol supcrt92 +# Ref HSS95 + +NO3- + Eu+3 = EuNO3+2 + -llnl_gamma 4.5 + log_k 0.8745 + -delta_H -32.0955 kJ/mol +# deltafH -201.8 kcal/mol + -analytic 1.7398e1 2.5467e-2 2.2683e3 -1.2810e1 3.5389e1 +# Range 0-350 + -Vm 1.2198 -4.7951 7.6178 -2.5807 1.6556 +# Extrapol supcrt92 +# Ref HSS95 + +H2O + Eu+3 = EuO+ + 2 H+ + -llnl_gamma 4.0 + log_k -16.337 + -delta_H 110.947 kJ/mol +# deltafH -186.5 kcal/mol # OBIGT: -177.81 kcal/mol HSS95 + -analytic 1.8876e2 3.0194e-2 -1.3836e4 -6.7770e1 -2.1595e2 +# Range 0-350 + -Vm 2.7458 -1.0743 6.1663 -2.7345 0.4322 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Eu+3 = EuO2- + 4 H+ + -llnl_gamma 4.0 + log_k -34.5066 + -delta_H 281.307 kJ/mol +# deltafH -214.1 kcal/mol # OBIGT: -219.06 kcal/mol HSS95 + -analytic 7.5244e1 3.7089e-4 -1.3587e4 -2.3859e1 -4.6713e5 +# Range 0-350 + -Vm 4.8468 4.0541 4.1548 -2.9465 1.1424 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Eu+3 = EuO2H + 3 H+ + -llnl_gamma 3.0 + log_k -25.4173 + -delta_H 222.313 kJ/mol +# deltafH -228.2 kcal/mol + -analytic 3.6754e2 5.3868e-2 -2.4034e4 -1.3272e2 -3.7514e2 +# Range 0-350 + -Vm 4.8064 3.954 4.1968 -2.9424 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +H2O + Eu+3 = EuOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.9075 + -delta_H 78.0065 kJ/mol +# deltafH -194.373 kcal/mol + -analytic 6.7691e1 1.2066e-2 -6.1871e3 -2.3617e1 -9.6563e1 +# Range 0-350 + -Vm 2.6569 -1.2969 6.2659 -2.7253 1.1815 +# Extrapol supcrt92 +# Ref HSS95 + +SO4-2 + Eu+3 = EuSO4+ + -llnl_gamma 4.0 + log_k 3.6430 + -delta_H 62.3416 kJ/mol +# deltafH -347.2 kcal/mol # OBIGT: -357.2 kcal/mol HSS95 + -analytic 3.0587e2 8.6208e-2 -9.0387e3 -1.2026e2 -1.4113e2 +# Range 0-350 + -Vm 1.4399 -4.2627 7.4184 -2.6027 0.779 +# Extrapol supcrt92 +# Ref HSS95 + +2 CH3COOH + Fe+2 = Fe(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.0295 + -delta_H -20.2924 kJ/mol +# deltafH -259.1 kcal/mol + -analytic -2.9862e1 1.3901e-3 -1.6908e3 8.6283 6.0125e5 +# Range 0-350 + -Vm 12.1698 21.937 -2.8791 -3.6858 -0.038 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +Fe+2 + CH3COOH = FeCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.4671 + -delta_H -3.80744 kJ/mol +# deltafH -139.06 kcal/mol + -analytic -1.3781e1 9.6253e-4 -7.5310e2 4.0135 2.3416e5 +# Range 0-350 + -Vm 5.2246 4.9785 3.7863 -2.9848 0.57560 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +Fe+2 + Cl- = FeCl+ + -llnl_gamma 4.0 + log_k -0.1605 + -delta_H 3.02503 kJ/mol +# deltafH -61.26 kcal/mol + -analytic 8.2435e1 3.7755e-2 -1.4765e3 -3.5918e1 -2.3064e1 +# Range 0-350 + -Vm 2.1468 -2.5367 6.7401 -2.6741 0.7003 +# Extrapol supcrt92 +# Ref SSH97 + +Fe+3 + Cl- = FeCl+2 + -llnl_gamma 4.5 + log_k -0.8108 + -delta_H 36.6421 kJ/mol +# deltafH -180.018 kJ/mol + -analytic 1.6186e2 5.9436e-2 -5.1913e3 -6.5852e1 -8.1053e1 +# Range 0-350 + -Vm -0.7164 -9.5277 9.4878 -2.3851 0.17013 # SSH97 +# Extrapol supcrt92, 64cri/cob +# Ref SSH97, WEP+82 differ by 2.7 log K at 0C, 1.2 log K at 300C + +2 Cl- + Fe+2 = FeCl2 + -llnl_gamma 3.0 + log_k -2.4541 + -delta_H 6.46846 kJ/mol +# deltafH -100.37 kcal/mol + -analytic 1.9171e2 7.8070e-2 -4.1048e3 -8.2292e1 -6.4108e1 +# Range 0-350 + -Vm 5.5057 5.665 3.5164 -3.0131 -0.038 +# Extrapol supcrt92 +# Ref SSH97 differ by 7.2 log K at 0C, 3.2 log K at 300C !! flag + +H2O + Fe+2 = FeOH+ + H+ + -llnl_gamma 4.0 + log_k -9.5 + -analytic 1.706e-1 0 -2.883e3 +# Range 0-350 + -Vm -0.2561 -8.4039 9.0457 -2.4315 0.7003 +# Extrapol supcrt92 +# Ref SSW+97, Marion+03,08 match + +H2O + Fe+3 = FeOH+2 + H+ + -llnl_gamma 4.5 + log_k -2.19 +# deltafH -0 kcal/mol + -analytic 5.300 0 -2.272e3 +# Range 0-350 + -Vm -1.1562 -10.6009 9.9077 -2.3407 1.43820 +# Extrapol supcrt92 +# Ref SSW+97, Marion+08 match + +2 CH3COOH + Gd+3 = Gd(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -4.9625 + -delta_H -22.3426 kJ/mol +# deltafH -401.74 kcal/mol + -analytic -4.3124e1 1.2995e-4 -4.3494e2 1.3677e1 5.1224e5 +# Range 0-350 + -Vm 9.4165 15.2134 -0.2342 -3.4078 0.6223 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Gd+3 = Gd(CH3COO)3 + 3 H+ + -llnl_gamma 3.0 + log_k -8.3489 + -delta_H -37.9907 kJ/mol +# deltafH -521.58 kcal/mol + -analytic -8.8296e1 -5.0939e-3 1.2268e3 2.8513e1 6.0745e5 +# Range 0-350 + -Vm 16.8116 33.2662 -7.3215 -4.1541 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Gd+3 + CH3COOH = GdCH3COO+2 + H+ + -llnl_gamma 4.5 + log_k -2.1037 + -delta_H -11.7152 kJ/mol +# deltafH -283.1 kcal/mol + -analytic -1.4118e1 1.6660e-3 -7.5206e2 4.2614 3.1187e5 +# Range 0-350 + -Vm 2.8605 -0.7945 6.0567 -2.7461 1.4477 +# Extrapol supcrt92 +# Ref SK93 + +HCO3- + Gd+3 = GdCO3+ + H+ + -llnl_gamma 4.0 + log_k -2.479 + -delta_H 89.9476 kJ/mol +# deltafH -307.6 kcal/mol # OBIGT: -330.22 kcal/mol HSS95 + -analytic 2.3628e2 5.4100e-2 -7.0746e3 -9.3413e1 -1.1046e2 +# Range 0-350 + -Vm -0.953 -10.1036 9.7095 -2.3612 1.1729 +# Extrapol supcrt92 +# Ref HSS95 + +Gd+3 + Cl- = GdCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 14.7821 kJ/mol +# deltafH -200.6 kcal/mol + -analytic 8.0750e1 3.8524e-2 -1.8591e3 -3.4621e1 -2.9034e1 +# Range 0-350 + -Vm -0.263 -8.417 9.0425 -2.4309 1.4006 +# Extrapol supcrt92 +# Ref HSS95 + +2 Cl- + Gd+3 = GdCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 21.1961 kJ/mol +# deltafH -239 kcal/mol + -analytic 2.1754e2 8.0996e-2 -5.6121e3 -9.0067e1 -8.7635e1 +# Range 0-350 + -Vm 2.8492 -0.8272 6.0803 -2.7447 0.6305 +# Extrapol supcrt92 +# Ref HSS95 + +3 Cl- + Gd+3 = GdCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 15.895 kJ/mol +# deltafH -280.2 kcal/mol + -analytic 4.1398e2 1.2829e-1 -1.1230e4 -1.6770e2 -1.7535e2 +# Range 0-350 + -Vm 6.3836 7.8028 2.6888 -3.1015 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +4 Cl- + Gd+3 = GdCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -1.53971 kJ/mol +# deltafH -324.3 kcal/mol + -analytic 4.7684e2 1.3157e-1 -1.3068e4 -1.9118e2 -2.0405e2 +# Range 0-350 + -Vm 11.1317 19.3995 -1.8761 -3.5809 1.631 +# Extrapol supcrt92 +# Ref HSS95 + +HPO4-2 + H+ + Gd+3 = GdH2PO4+2 + -llnl_gamma 4.5 + log_k 9.4484 + -delta_H -14.9996 kJ/mol +# deltafH -476.6 kcal/mol + -analytic 1.1058e2 6.4124e-2 1.3451e2 -4.8758e1 2.0660 +# Range 0-350 + -Vm 1.6048 -3.8632 7.2686 -2.6192 1.4574 +# Extrapol supcrt92 +# Ref HSS95 + +HCO3- + Gd+3 = GdHCO3+2 + -llnl_gamma 4.5 + log_k 1.6991 + -delta_H 10.0332 kJ/mol +# deltafH -326.7 kcal/mol + -analytic 4.1973e1 3.2521e-2 -2.3475e2 -1.9864e1 -3.6757 +# Range 0-350 + -Vm 0.6026 -6.3043 8.2153 -2.5183 1.2048 +# Extrapol supcrt92 +# Ref HSS95 + +NO3- + Gd+3 = GdNO3+2 + -llnl_gamma 4.5 + log_k 0.4347 + -delta_H -25.8195 kJ/mol +# deltafH -219.8 kcal/mol + -analytic 2.0253e1 2.6372e-2 1.8785e3 -1.3723e1 2.9306e1 +# Range 0-350 + -Vm 1.3205 -4.5535 7.5323 -2.5907 1.5475 +# Extrapol supcrt92 +# Ref HSS95 + +H2O + Gd+3 = GdO+ + 2 H+ + -llnl_gamma 4.0 + log_k -16.337 + -delta_H 113.039 kJ/mol +# deltafH -205.5 kcal/mol # OBIGT: -196.63 kcal/mol HSS95 + -analytic 2.0599e2 3.2521e-2 -1.4547e4 -7.4048e1 -2.2705e2 +# Range 0-350 + -Vm 2.8425 -0.8409 6.0801 -2.7441 0.3539 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Gd+3 = GdO2- + 4 H+ + -llnl_gamma 4.0 + log_k -34.4333 + -delta_H 283.817 kJ/mol +# deltafH -233 kcal/mol # OBIGT: -237.73 kcal/mol HSS95 + -analytic 1.2067e2 6.6276e-3 -1.5531e4 -4.0448e1 -4.3587e5 +# Range 0-350 + -Vm 5.0344 4.5111 3.9769 -2.9654 1.0495 -1 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Gd+3 = GdO2H + 3 H+ + -llnl_gamma 3.0 + log_k -25.2707 + -delta_H 224.405 kJ/mol +# deltafH -247.2 kcal/mol + -analytic 3.6324e2 4.7938e-2 -2.4275e4 -1.2988e2 -3.7889e2 +# Range 0-350 + -Vm 5.0117 4.4582 3.9917 -2.9632 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +H2O + Gd+3 = GdOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.9075 + -delta_H 79.9855 kJ/mol +# deltafH -213.4 kcal/mol # OBIGT: 212.9 kcal/mol HSS95 + -analytic 8.3265e1 1.4153e-2 -6.8229e3 -2.9301e1 -1.0649e2 +# Range 0-350 + -Vm 2.7389 -1.0936 6.1786 -2.7337 1.1 +# Extrapol supcrt92 +# Ref HSS95 + +SO4-2 + Gd+3 = GdSO4+ + -llnl_gamma 4.0 + log_k -3.687 + -delta_H 20.0832 kJ/mol +# deltafH -376.8 kcal/mol + -analytic 3.0783e2 8.6798e-2 -1.1246e4 -1.2109e2 -1.7557e2 + #analytic 3.18e2 7.5e-2 -1.12e4 -1.21e2 -1.76e2 +# Range 0-350 + -Vm 1.4776 -4.1705 7.3822 -2.6065 0.7287 +# Extrapol supcrt92 +# Ref HSS95 differ by 7 log K at 0C, 3.7 log K at 300C !! flag + +2 HPO4-2 + 2 H+ = H2P2O7-2 + H2O + -llnl_gamma 4.0 + log_k 12.0709 + -delta_H 19.7192 kJ/mol +# deltafH -544.6 kcal/mol + -analytic 1.4825e2 6.7021e-2 -2.8329e3 -5.9251e1 -4.4248e1 +# Range 0-350 + -Vm 9.0963 14.4299 0.076 -3.3754 2.62180 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +HPO4-2 + H+ = H2PO4- + -llnl_gamma 4.0 + log_k 7.2054 + -delta_H -4.20492 kJ/mol +# deltafH -309.82 kcal/mol + -analytic 8.2149e1 3.4077e-2 -1.0431e3 -3.2970e1 -1.6301e1 +# Range 0-350 + -Vm 6.4875 8.0594 2.5823 -3.1122 1.3003 +# Extrapol supcrt92 +# Ref SH88 + +HS- + H+ = H2S + -llnl_gamma 3.0 + log_k 6.9877 + -delta_H -21.5518 kJ/mol +# deltafH -9.001 kcal/mol + -analytic 3.9283e1 2.8727e-2 1.3477e3 -1.8331e1 2.1018e1 +# Range 0-350 + -Vm 7.81 2.96 -0.46 # phreeqc.dat +# Extrapol supcrt92 +# Ref SSW01, SHS89 + +3 H+ + 2 HPO4-2 = H3P2O7- + H2O + -llnl_gamma 4.0 + log_k 14.4165 + -delta_H 21.8112 kJ/mol +# deltafH -544.1 kcal/mol + -analytic 2.3157e2 1.0161e-1 -4.3723e3 -9.4050e1 -6.8295e1 +# Range 0-350 + -Vm 9.1292 14.5122 0.0398 -3.3788 0.8568 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 H+ + HPO4-2 = H3PO4 + -llnl_gamma 3.0 + log_k 9.3751 + -delta_H 3.74468 kJ/mol +# deltafH -307.92 kcal/mol + -analytic 1.8380e2 6.7320e-2 -3.7792e3 -7.3463e1 -5.9025e1 +# Range 0-350 + -Vm 8.2727 12.4182 0.8691 -3.2924 -0.22 +# Extrapol supcrt92 +# Ref SHS89 + +4 H+ + 2 HPO4-2 = H4P2O7 + H2O + -llnl_gamma 3.0 + log_k 15.9263 + -delta_H 29.7226 kJ/mol +# deltafH -2268.6 kJ/mol + -analytic 6.9026e2 2.4309e-1 -1.6165e4 -2.7989e2 -2.7475e2 +# Range 0-350 + -Vm 9.2975 14.9199 -0.113 -3.3957 -0.62920 +# Extrapol supcrt92, 69hel +# Ref SSW+97, WEP+82 + +2 H2O + Al+3 = HAlO2 + 3 H+ + -llnl_gamma 3.0 + log_k -16.4329 + -delta_H 144.704 kJ/mol +# deltafH -230.73 kcal/mol + -analytic 4.2012e1 1.9980e-2 -7.7847e3 -1.5470e1 -1.2149e2 +# Range 0-350 + -Vm 3.5338 0.8485 5.4132 -2.8140 -0.03 +# Extrapol supcrt92 +# Ref SSW+97, 95pok/hel + +H+ + CN- = HCN + -llnl_gamma 3.0 + log_k 9.2359 + -delta_H -43.5136 kJ/mol +# deltafH 25.6 kcal/mol + -analytic 1.0536e1 2.3105e-2 3.3038e3 -7.7786 5.1550e1 +# Range 0-350 + -Vm 8.0083 11.7705 1.1286 -3.2655 -0.1113 +# Extrapol supcrt92 +# Ref SM93 + +H+ + Cl- = HCl + -llnl_gamma 3.0 + log_k -0.67 +# deltafH -0 kcal/mol + -analytic 4.1893e2 1.1103e-1 -1.1784e4 -1.6697e2 -1.8400e2 +# Range 0-350 + -Vm 1.2547 -4.7177 7.6043 -2.5840 -0.7 +# Extrapol supcrt92, ? +# Ref MS97, 87rua/sew match + +H+ + CrO4-2 = HCrO4- + -llnl_gamma 4.0 + log_k 6.4944 + -delta_H 2.9288 kJ/mol +# deltafH -209.9 kcal/mol + -analytic 4.4944e1 3.2740e-2 1.8400e2 -1.9722e1 2.8578 +# Range 0-350 + -Vm 8.2211 12.2925 0.9174 -3.2871 0.923 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +NO2- + H+ = HNO2 + -llnl_gamma 3.0 + log_k 3.2206 + -delta_H -14.782 kJ/mol +# deltafH -119.382 kJ/mol + -analytic 1.9653 -1.1603e-4 0 0 1.1569e5 +# Range 0-350 + -Vm 5.9151 6.659 3.1378 -3.0542 -0.1507 +# Extrapol supcrt92, 69hel +# Ref SSW+97, WEP+82 match + +NO3- + H+ = HNO3 + -llnl_gamma 3.0 + log_k -1.3025 + -delta_H 16.8155 kJ/mol +# deltafH -45.41 kcal/mol + -analytic 9.9744e1 3.4866e-2 -3.0975e3 -4.0830e1 -4.8363e1 +# Range 0-350 + -Vm 7.1623 9.7063 1.9367 -3.1802 -0.3066 +# Extrapol supcrt92 +# Ref SSW+97, SHS89 + +2 HPO4-2 + H+ = HP2O7-3 + H2O + -llnl_gamma 4.0 + log_k 5.4498 + -delta_H 23.3326 kJ/mol +# deltafH -2274.99 kJ/mol + -analytic 3.9159e2 1.5438e-1 -8.7071e3 -1.6283e2 -1.3598e2 +# Range 0-350 + -Vm 8.3302 12.5558 0.8208 -3.2980 4.647 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, WEP+82 differ by 0 log K at 0C, 4.7 log K at 300C + +SO3-2 + H+ = HSO3- + -llnl_gamma 4.0 + log_k 7.2054 + -delta_H 9.33032 kJ/mol +# deltafH -149.67 kcal/mol + -analytic 5.5899e1 3.3623e-2 -5.0120e2 -2.3040e1 -7.8373 +# Range 0-350 + -Vm 6.7014 8.5816 2.3771 -0.31338 1.1233 +# Extrapol supcrt92 +# Ref SH88 + +SO4-2 + H+ = HSO4- + -llnl_gamma 4.0 + log_k 1.9791 + -delta_H 20.5016 kJ/mol +# deltafH -212.5 kcal/mol + -analytic 4.9619e1 3.0368e-2 -1.1558e3 -2.1335e1 -1.8051e1 +# Range 0-350 + -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 # APP14 +# Extrapol supcrt92 +# Ref SH88 + +SiO2 + H2O = HSiO3- + H+ + -llnl_gamma 4.0 + log_k -9.9525 + -delta_H 25.991 kJ/mol +# deltafH -271.88 kcal/mol + -analytic 6.4211e1 -2.4872e-2 -1.2707e4 -1.4681e1 1.0853e6 +# Range 0-350 + -Vm 2.9735 -0.5158 5.9467 -2.7575 1.5511 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + K+ = K(CH3COO)2- + 2 H+ + -llnl_gamma 4.0 + log_k -10.2914 + -delta_H -1.79912 kJ/mol +# deltafH -292.9 kcal/mol + -analytic -2.3036e2 -4.6369e-2 7.0305e3 8.4997e1 1.0977e2 +# Range 0-350 + -Vm 17.8481 35.7984 -8.3193 -4.2588 0.7097 +# Extrapol supcrt92 +# Ref SK93 + +K+ + CH3COOH = KCH3COO + H+ + -llnl_gamma 3.0 + log_k -5.0211 + -delta_H 4.8116 kJ/mol +# deltafH -175.22 kcal/mol + -analytic -2.6676e-1 -3.2675e-3 -1.7143e3 -7.1907e-3 1.7726e5 +# Range 0-350 + -Vm 17.8481 35.7984 -8.3193 -4.2588 0.7097 +# Extrapol supcrt92 +# Ref SK93 + +K+ + Cl- = KCl + -llnl_gamma 3.0 + log_k -1.4946 + -delta_H 14.1963 kJ/mol +# deltafH -96.81 kcal/mol + -analytic 1.3650e2 3.8405e-2 -4.4014e3 -5.4421e1 -6.8721e1 +# Range 0-350 + -Vm 6.9932 9.297 2.0889 -3.1633 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +SO4-2 + K+ + H+ = KHSO4 + -llnl_gamma 3.0 + log_k 0.8136 + -delta_H 29.8319 kJ/mol +# deltafH -270.54 kcal/mol + -analytic 1.2620e2 5.7349e-2 -3.3670e3 -5.3003e1 -5.2576e1 +# Range 0-350 + -Vm 9.1226 14.4964 0.0453 -3.3782 -0.001 +# Extrapol supcrt92 +# Ref SSH97 + +SO4-2 + K+ = KSO4- + -llnl_gamma 4.0 + log_k 0.8796 + -delta_H 2.88696 kJ/mol +# deltafH -276.98 kcal/mol + -analytic 9.9073e1 3.7817e-2 -2.1628e3 -4.1297e1 -3.3779e1 +# Range 0-350 + -Vm 6.8 7.06 3.0 -2.07 1.1 0 0 0 0 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + Li+ = Li(CH3COO)2- + 2 H+ + -llnl_gamma 4.0 + log_k -9.2674 + -delta_H -24.7609 kJ/mol +# deltafH -304.67 kcal/mol + -analytic -3.3702e2 -6.0849e-2 1.1952e4 1.2359e2 1.8659e2 +# Range 0-350 + -Vm 16.3412 32.1211 -6.8785 -4.1068 1.2422 +# Extrapol supcrt92 +# Ref SK93 + +Li+ + CH3COOH = LiCH3COO + H+ + -llnl_gamma 3.0 + log_k -4.4589 + -delta_H -6.64419 kJ/mol +# deltafH -184.24 kcal/mol + -analytic -3.8391 -7.3938e-4 -1.0829e3 3.4134e-1 2.1318e5 +# Range 0-350 + -Vm 8.388 12.6976 0.7639 -3.3038 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Li+ + Cl- = LiCl + -llnl_gamma 3.0 + log_k -1.5115 + -delta_H 3.36812 kJ/mol +# deltafH -105.68 kcal/mol + -analytic 1.2484e2 4.1941e-2 -3.2439e3 -5.1708e1 -5.0655e1 +# Range 0-350 + -Vm 5.5837 5.8554 3.4416 -3.021 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + Mg+2 = Mg(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.473 + -delta_H -23.8195 kJ/mol +# deltafH -349.26 kcal/mol + -analytic -4.3954e1 -3.1842e-4 -1.2033e3 1.3556e1 6.3058e5 +# Range 0-350 + -Vm 12.3982 22.4898 -3.0853 -3.7086 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Mg+2 + CH3COOH = MgCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.4781 + -delta_H -8.42239 kJ/mol +# deltafH -229.48 kcal/mol + -analytic -2.3548e1 -1.6071e-3 -4.2228e2 7.7009 2.5981e5 +# Range 0-350 + -Vm 5.4981 5.6424 3.5341 -3.0122 0.7483 +# Extrapol supcrt92 +# Ref SK93 + +Mg+2 + HCO3- = MgCO3 + H+ + -llnl_gamma 3.0 + log_k -7.3499 + -delta_H 23.8279 kJ/mol +# deltafH -270.57 kcal/mol + -analytic 2.3465e2 5.5538e-2 -8.3947e3 -9.3104e1 -1.3106e2 +# Range 0-350 + -Vm -0.7355 -9.5745 9.5062 -2.3831 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +Mg+2 + Cl- = MgCl+ + -llnl_gamma 4.0 + log_k -0.1349 + -delta_H -0.58576 kJ/mol +# deltafH -151.44 kcal/mol + -analytic 4.3363e1 3.2858e-2 1.1878e2 -2.1688e1 1.8403 +# Range 0-350 + -Vm 2.223 -2.3505 6.6669 -2.6818 0.84490 +# Extrapol supcrt92 +# Ref SSH97 + +SO4-2 + Mg+2 = MgSO4 + -llnl_gamma 3.0 + log_k 2.4117 + -delta_H 19.6051 kJ/mol +# deltafH -1355.96 kJ/mol + -analytic 1.7994e2 6.4715e-2 -4.7314e3 -7.3123e1 -8.0408e1 +# Range 0-350 + -Vm 2.4 -0.97 6.1 -2.74 # APP14 +# Extrapol supcrt92, 69hel +# Ref MS97, 82mar/smi match + +2 CH3COOH + Mn+2 = Mn(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.4547 + -delta_H -11.4893 kJ/mol +# deltafH -287.67 kcal/mol + -analytic -9.0558e-1 5.9656e-3 -4.3531e3 -1.1063 8.0323e5 +# Range 0-350 + -Vm 13.1542 24.3405 -3.8236 -3.7851 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Mn+2 = Mn(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -11.8747 + -delta_H -30.3591 kJ/mol +# deltafH -408.28 kcal/mol + -analytic -3.8531 -9.9140e-3 -1.2065e4 5.1424 2.0175e6 +# Range 0-350 + -Vm 21.6217 45.0124 -11.9409 -4.6397 1.15360 +# Extrapol supcrt92 +# Ref SK93 + +Mn+2 + CH3COOH = MnCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.5404 + -delta_H -3.07942 kJ/mol +# deltafH -169.56 kcal/mol + -analytic -1.4061e1 1.8149e-3 -8.6438e2 4.0354 2.5831e5 +# Range 0-350 + -Vm 6.0776 7.057 2.9786 -3.0706 0.4555 +# Extrapol supcrt92 +# Ref SK93 + +Mn+2 + Cl- = MnCl+ + -llnl_gamma 4.0 + log_k 0.3013 + -delta_H 18.3134 kJ/mol +# deltafH -88.28 kcal/mol + -analytic 8.7072e1 4.0361e-2 -2.1786e3 -3.6966e1 -3.4022e1 +# Range 0-350 + -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +1.5 H2O + 1.25 O2 + Mn+2 = MnO4- + 3 H+ + -llnl_gamma 3.5 + log_k -20.2963 + -delta_H 123.112 kJ/mol +# deltafH -129.4 kcal/mol + -analytic 1.8544e1 -1.7618e-2 -6.7332e3 -3.3193 -2.4924e5 +# Range 0-350 + -Vm 7.8248 11.3277 1.2912 -3.2472 0.9248 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +SO4-2 + Mn+2 = MnSO4 + -llnl_gamma 3.0 + log_k 2.3529 + -delta_H 14.1168 kJ/mol +# deltafH -266.75 kcal/mol + -analytic 2.9448e2 8.5294e-2 -8.1366e3 -1.1729e2 -1.2705e2 +# Range 0-350 + -Vm -1.31 -1.83 62.3 -2.7 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + NH3 = NH4(CH3COO)2- + H+ + -llnl_gamma 4.0 + log_k -0.1928 + -delta_H -56.735 kJ/mol +# deltafH -265.2 kcal/mol + -analytic 3.7137e1 -1.2242e-2 -8.4764e3 -8.4308 1.3883e6 +# Range 0-350 + -Vm 19.3685 39.509 -9.7736 -4.4122 0.6495 +# Extrapol supcrt92 +# Ref SK93 + +NH3 + H+ = NH4+ + -llnl_gamma 2.5 + log_k 9.2410 + -delta_H -51.9234 kJ/mol +# deltafH -31.85 kcal/mol + -analytic -1.4527e1 -5.0518e-3 3.0447e3 6.0865 4.7515e1 +# Range 0-350 + -Vm 3.8763 2.3448 8.5605 -2.8759 0.1502 +# Extrapol supcrt92 +# Ref SH88 + +NH3 + CH3COOH = NH4CH3COO + -llnl_gamma 3.0 + log_k 4.6964 + -delta_H -48.911 kJ/mol +# deltafH -147.23 kcal/mol + -analytic 1.4104e1 -4.3664e-3 -1.0746e3 -3.6999 4.1428e5 +# Range 0-350 + -Vm 11.2849 19.7719 -2.0187 -3.5963 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +2 CH3COOH + Na+ = Na(CH3COO)2- + 2 H+ + -llnl_gamma 4.0 + log_k -9.9989 + -delta_H -11.5771 kJ/mol +# deltafH -292.4 kcal/mol + -analytic -2.9232e2 -5.5708e-2 9.6601e3 1.0772e2 1.5082e2 +# Range 0-350 + -Vm 16.2062 31.7884 -6.7416 -4.0930 0.9633 +# Extrapol supcrt92 +# Ref SK93 + +Na+ + CH3COOH = NaCH3COO + H+ + -llnl_gamma 3.0 + log_k -4.8606 + -delta_H -0.029288 kJ/mol +# deltafH -173.54 kcal/mol + -analytic 6.4833 -1.8739e-3 -2.0902e3 -2.6121 2.3990e5 +# Range 0-350 + -Vm 8.3514 12.6125 0.7884 -3.3003 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Na+ + Cl- = NaCl + -llnl_gamma 3.0 + log_k -0.777 + -delta_H 5.21326 kJ/mol +# deltafH -96.12 kcal/mol + -analytic 1.1398e2 3.6386e-2 -3.0847e3 -4.6571e1 -4.8167e1 +# Range 0-350 + -Vm 5.0364 4.5189 3.9669 -2.9658 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +Na+ + HCO3- = NaHCO3 + -llnl_gamma 3.0 + log_k 0.1541 + -delta_H -13.7741 kJ/mol +# deltafH -944.007 kJ/mol + -analytic -9.0668e1 -2.9866e-2 2.7947e3 3.6515e1 4.7489e1 +# Range 0-200 + -Vm 0.431 # APP14 +# Extrapol 69hel +# Ref WEP+82 + +SiO2 + Na+ + H2O = NaHSiO3 + H+ + -llnl_gamma 3.0 + log_k -8.304 + -delta_H 11.6524 kJ/mol +# deltafH -332.74 kcal/mol + -analytic 3.6045e1 -9.0411e-3 -6.6605e3 -1.0447e1 5.8415e5 +# Range 0-350 + -Vm 3.4928 0.75 5.4483 -2.8100 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +Na+ + H2O = NaOH + H+ + -llnl_gamma 3.0 + log_k -14.7948 + -delta_H 53.6514 kJ/mol +# deltafH -112.927 kcal/mol + -analytic 8.7326e1 2.3555e-2 -5.4770e3 -3.6678e1 -8.5489e1 +# Range 0-350 + -Vm 2.2338 -2.3287 6.6683 -2.6826 -0.03 +# Extrapol supcrt92 +# Ref SSW+97, 95pok/hel match + +2 CH3COOH + Ni+2 = Ni(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.1908 + -delta_H -25.8571 kJ/mol +# deltafH -251.28 kcal/mol + -analytic -2.9660e1 1.0643e-3 -1.0060e3 7.9358 5.2562e5 +# Range 0-350 + -Vm 11.1327 19.4031 -1.8801 -3.5810 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Ni+2 = Ni(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -11.3543 + -delta_H -53.6807 kJ/mol +# deltafH -374.03 kcal/mol + -analytic 5.0850e1 -8.2435e-3 -1.3049e4 -1.5410e1 1.9704e6 +# Range 0-350 + -Vm 19.5212 39.8827 -9.9226 -4.4277 0.1603 +# Extrapol supcrt92 +# Ref SK93 + +Ni+2 + CH3COOH = NiCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.3278 + -delta_H -10.2508 kJ/mol +# deltafH -131.45 kcal/mol + -analytic -3.3110 1.6895e-3 -1.0556e3 2.7168e-2 2.6350e5 +# Range 0-350 + -Vm 4.3556 2.8512 4.6343 -2.8968 0.7287 +# Extrapol supcrt92 +# Ref SK93 + +Ni+2 + Cl- = NiCl+ + -llnl_gamma 4.0 + log_k -0.9962 + -delta_H 5.99567 kJ/mol +# deltafH -51.4 kcal/mol + -analytic 9.5370e1 3.8521e-2 -2.1746e3 -4.0629e1 -3.3961e1 +# Range 0-350 + -Vm 1.1319 -5.0147 7.714 -2.5716 0.8111 +# Extrapol supcrt92 +# Ref SSH97 + +H2O = OH- + H+ + -llnl_gamma 3.5 + log_k -13.9951 + -delta_H 55.8146 kJ/mol +# deltafH -54.977 kcal/mol + -analytic -6.7506e1 -3.0619e-2 -1.9901e3 2.8004e1 -3.1033e1 +# Range 0-350 + -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 # APP14 +# Extrapol supcrt92 +# Ref SH88 + +2 HPO4-2 = P2O7-4 + H2O + -llnl_gamma 4.0 + log_k -3.7463 + -delta_H 27.2256 kJ/mol +# deltafH -2271.1 kJ/mol + -analytic 4.0885e2 1.3243e-1 -1.1373e4 -1.6727e2 -1.7758e2 +# Range 0-350 + -Vm 7.0687 9.4773 2.0273 -3.1707 6.9069 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, WEP+82 differ by 0.1 log K at 0C, 7 log K at 350C !! flag + +HPO4-2 = PO4-3 + H+ + -llnl_gamma 4.0 + log_k -12.3218 + -delta_H 14.7068 kJ/mol +# deltafH -305.3 kcal/mol + -analytic -7.6170e1 -3.3574e-2 1.3405e2 2.9658e1 2.1140 +# Range 0-350 + -Vm -0.5258 -9.0576 9.2927 -2.4045 5.61140 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 H+ + 2 SO3-2 = S2O5-2 + H2O + -llnl_gamma 4.0 + log_k 9.5934 +# deltafH -0 kcal/mol + -analytic 0.12262e3 0.62883e-1 -0.18005e4 -0.50798e2 -0.28132e2 +# Range 0-350 + -Vm 7.3618 10.1945 1.7414 -3.2003 2.8343 # SSW+97 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 H+ + SO3-2 = SO2 + H2O + -llnl_gamma 3.0 + log_k 9.0656 + -delta_H 26.7316 kJ/mol +# deltafH -77.194 kcal/mol + -analytic 9.4048e1 6.2127e-2 -1.1072e3 -4.0310e1 -1.7305e1 +# Range 0-350 + -Vm 6.9502 9.189 2.1383 -3.1589 -0.0559 +# Extrapol supcrt92 +# Ref SHS89 + +2 CH3COOH + Sc+3 = Sc(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -3.7237 + -delta_H -43.1789 kJ/mol +# deltafH -389.32 kcal/mol + -analytic -4.1862e1 -3.9443e-5 2.1444e2 1.2616e1 5.5442e5 +# Range 0-350 + -Vm 9.2794 14.8737 -0.0899 -3.3938 0.9706 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Sc+3 = Sc(CH3COO)3 + 3 H+ + -llnl_gamma 3.0 + log_k -6.6777 + -delta_H -70.0402 kJ/mol +# deltafH -511.84 kcal/mol + -analytic -5.2525e1 1.6181e-3 7.5022e2 1.3988e1 7.3540e5 +# Range 0-350 + -Vm 16.5277 32.5748 -7.0539 -4.1255 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Sc+3 + CH3COOH = ScCH3COO+2 + H+ + -llnl_gamma 4.5 + log_k -1.4294 + -delta_H -21.7568 kJ/mol +# deltafH -268.1 kcal/mol + -analytic -2.3400e1 1.3144e-4 1.1125e2 7.3527 3.0025e5 +# Range 0-350 + -Vm 2.7175 -1.1437 6.1937 -2.7316 1.7013 +# Extrapol supcrt92 +# Ref SK93 + +2 CH3COOH + Sm+3 = Sm(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -4.7132 + -delta_H -25.5224 kJ/mol +# deltafH -403.5 kcal/mol + -analytic -1.4192e1 2.1732e-3 -1.0267e3 2.9516 4.4389e5 +# Range 0-350 + -Vm 9.159 14.5839 0.0138 -3.3818 0.6644 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Sm+3 = Sm(CH3COO)3 + 3 H+ + -llnl_gamma 3.0 + log_k -7.8798 + -delta_H -43.5554 kJ/mol +# deltafH -523.91 kcal/mol + -analytic -2.0765e1 1.1047e-3 -5.1181e2 3.4797 5.0618e5 +# Range 0-350 + -Vm 16.5088 32.5307 -7.0412 -4.1237 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Sm+3 + CH3COOH = SmCH3COO+2 + H+ + -llnl_gamma 4.5 + log_k -1.9205 + -delta_H -13.598 kJ/mol +# deltafH -284.55 kcal/mol + -analytic -1.1734e1 1.0889e-3 -5.1061e2 3.3317 2.6395e5 +# Range 0-350 + -Vm 2.6264 -1.3667 6.2827 -2.7224 1.4769 +# Extrapol supcrt92 +# Ref SK93 + +Sm+3 + HCO3- = SmCO3+ + H+ + -llnl_gamma 4.0 + log_k -2.479 + -delta_H 89.1108 kJ/mol +# deltafH -308.8 kcal/mol # OBIGT: -331.34 kcal/mol HSS95 + -analytic 2.3486e2 5.3703e-2 -7.0193e3 -9.2863e1 -1.0960e2 +# Range 0-350 + -Vm -1.0455 -10.3293 9.798 -2.3519 1.1907 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + Cl- = SmCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 14.3637 kJ/mol +# deltafH -201.7 kcal/mol + -analytic 9.4972e1 3.9428e-2 -2.4198e3 -3.9718e1 -3.7787e1 +# Range 0-350 + -Vm -0.5006 -8.9988 9.2743 -2.4069 1.4192 +# Extrapol supcrt92 +# Ref HSS95 + +2 Cl- + Sm+3 = SmCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 19.9409 kJ/mol +# deltafH -240.3 kcal/mol + -analytic 2.5872e2 8.4154e-2 -7.2061e3 -1.0493e2 -1.1252e2 +# Range 0-350 + -Vm 2.5888 -1.4617 6.3276 -2.7185 0.6644 +# Extrapol supcrt92 +# Ref HSS95 + +3 Cl- + Sm+3 = SmCl3 + -llnl_gamma 3.0 + log_k -0.3936 + -delta_H 13.803 kJ/mol +# deltafH -281.7 kcal/mol + -analytic 4.9535e2 1.3520e-1 -1.4325e4 -1.9720e2 -2.2367e2 +# Range 0-350 + -Vm 6.0808 7.0673 2.9692 -3.0711 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +4 Cl- + Sm+3 = SmCl4- + -llnl_gamma 4.0 + log_k -0.818 + -delta_H -5.30531 kJ/mol +# deltafH -326.2 kcal/mol + -analytic 6.0562e2 1.4212e-1 -1.7982e4 -2.3782e2 -2.8077e2 +# Range 0-350 + -Vm 10.8148 18.6261 -1.5732 -3.5489 1.6917 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + HPO4-2 + H+ = SmH2PO4+2 + -llnl_gamma 4.5 + log_k 9.4484 + -delta_H -15.8364 kJ/mol +# deltafH -477.8 kcal/mol + -analytic 1.2451e2 6.4959e-2 -3.9576e2 -5.3772e1 -6.2124 +# Range 0-350 + -Vm 1.3708 -4.4295 7.4801 -2.5958 1.4867 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + HCO3- = SmHCO3+2 + -llnl_gamma 4.5 + log_k 1.7724 + -delta_H 9.19643 kJ/mol +# deltafH -327.9 kcal/mol + -analytic 5.5520e1 3.3265e-2 -7.3142e2 -2.4727e1 -1.1430e1 +# Range 0-350 + -Vm 0.3694 -6.8727 8.4365 -2.4948 1.2366 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + NO3- = SmNO3+2 + -llnl_gamma 4.5 + log_k 0.8012 + -delta_H -29.1667 kJ/mol +# deltafH -221.6 kcal/mol + -analytic 3.3782e1 2.7125e-2 1.5091e3 -1.8632e1 2.3537e1 +# Range 0-350 + -Vm 1.0908 -5.1124 7.7478 -2.5676 1.5897 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + H2O = SmO+ + 2 H+ + -llnl_gamma 4.0 + log_k -16.4837 + -delta_H 113.039 kJ/mol +# deltafH -206.5 kcal/mol # OBIGT: -197.63 kcal/mol HSS95 + -analytic 1.8554e2 3.0198e-2 -1.3791e4 -6.6588e1 -2.1526e2 +# Range 0-350 + -Vm 2.8115 -0.9157 6.1076 -2.741 0.3837 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Sm+3 = SmO2- + 4 H+ + -llnl_gamma 4.0 + log_k -35.0197 + -delta_H 285.909 kJ/mol +# deltafH -233.5 kcal/mol # OBIGT: -238.22 kcal/mol HSS95 + -analytic 1.3508e1 -8.3384e-3 -1.0325e4 -1.5506 -6.7392e5 +# Range 0-350 + -Vm 4.9642 4.3393 4.0456 -2.9583 1.0848 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Sm+3 = SmO2H + 3 H+ + -llnl_gamma 3.0 + log_k -25.9304 + -delta_H 226.497 kJ/mol +# deltafH -247.7 kcal/mol + -analytic 3.6882e2 5.3761e-2 -2.4317e4 -1.3305e2 -3.7956e2 +# Range 0-350 + -Vm 4.9296 4.2552 4.0768 -2.9548 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + H2O = SmOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.9808 + -delta_H 79.1487 kJ/mol +# deltafH -214.6 kcal/mol # OBIGT: -213.97 kcal/mol HSS95 + -analytic 6.3793e1 1.1977e-2 -6.0852e3 -2.2198e1 -9.4972e1 +# Range 0-350 + -Vm 2.7076 -1.1676 6.2027 -2.7306 1.1289 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + SO4-2 = SmSO4+ + -llnl_gamma 4.0 + log_k 3.6430 + -delta_H 20.0832 kJ/mol +# deltafH -377.8 kcal/mol + -analytic 3.0597e2 8.6258e-2 -9.0231e3 -1.2032e2 -1.4089e2 +# Range 0-350 + -Vm -1.3885 -4.3882 7.4678 -2.5975 0.7483 +# Extrapol supcrt92 +# Ref HSS95 + +UO2+2 + H2O = UO2OH+ + H+ + -llnl_gamma 4.0 + log_k -5.2073 + -delta_H 43.1813 kJ/mol +# deltafH -1261.66 kJ/mol + -analytic 3.4387e1 6.0811e-3 -3.3068e3 -1.2252e1 -5.1609e1 +# Range 0-350 + -Vm 4.764 3.8529 4.2318 -2.9382 0.4925 # SSB97 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +2 CH3COOH + Zn+2 = Zn(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -6.062 + -delta_H -11.0458 kJ/mol +# deltafH -271.5 kcal/mol + -analytic -2.2038e1 2.6133e-3 -2.7652e3 6.8501 6.7086e5 +# Range 0-350 + -Vm 11.7443 20.8978 -2.4707 -3.6429 -0.038 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +3 CH3COOH + Zn+2 = Zn(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -10.0715 + -delta_H 25.355 kJ/mol +# deltafH -378.9 kcal/mol + -analytic 3.5104e1 -6.1568e-3 -1.3379e4 -8.7697 2.0670e6 +# Range 0-350 + -Vm 20.0332 41.1373 -10.4257 -4.4796 1.2513 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +Zn+2 + CH3COOH = ZnCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.1519 + -delta_H -9.87424 kJ/mol +# deltafH -155.12 kcal/mol + -analytic -7.9367 2.8564e-3 -1.4514e3 2.5010 2.3343e5 +# Range 0-350 + -Vm 4.8484 4.06 4.1473 -2.9468 0.41 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +Zn+2 + Cl- = ZnCl+ + -llnl_gamma 4.0 + log_k 0.1986 + -delta_H 43.317 kJ/mol +# deltafH -66.24 kcal/mol + -analytic 1.1235e2 4.4461e-2 -4.1662e3 -4.5023e1 -6.5042e1 +# Range 0-350 + -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +2 Cl- + Zn+2 = ZnCl2 + -llnl_gamma 3.0 + log_k 0.2507 + -delta_H 31.1541 kJ/mol +# deltafH -109.08 kcal/mol + -analytic 1.7824e2 7.5733e-2 -4.6251e3 -7.4770e1 -7.2224e1 +# Range 0-350 + -Vm -10.1 4.57 241 -2.97 -1e-3 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +3 Cl- + Zn+2 = ZnCl3- + -llnl_gamma 4.0 + log_k -0.0198 + -delta_H 22.5894 kJ/mol +# deltafH -151.06 kcal/mol + -analytic 1.3889e2 7.4712e-2 -2.1527e3 -6.2200e1 -3.3633e1 +# Range 0-350 + -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +4 Cl- + Zn+2 = ZnCl4-2 + -llnl_gamma 4.0 + log_k 0.8605 + -delta_H 4.98733 kJ/mol +# deltafH -195.2 kcal/mol + -analytic 8.4294e1 7.0021e-2 3.9150e2 -4.2664e1 6.0834 +# Range 0-300 + -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97? + +Zn+2 + H2O = ZnOH+ + H+ + -llnl_gamma 4.0 + log_k -8.96 +# deltafH -0 kcal/mol + -analytic -7.8600e-1 -2.9499e-4 -2.8673e3 6.1892e-1 -4.2576e1 +# Range 25-300 + -Vm 1.1499 -4.9677 7.6896 -2.5735 0.326 +# Extrapol supcrt92, ? +# Ref SSW+97, 87bou/bar differ by 0.8 log K at 0C, 2.7 log K at 300C + +Zn+2 + SO4-2 = ZnSO4 + -llnl_gamma 3.0 + log_k 2.3062 + -delta_H 15.277 kJ/mol +# deltafH -1047.71 kJ/mol + -analytic 1.3640e2 5.1256e-2 -3.4422e3 -5.5695e1 -5.8501e1 +# Range 0-200 + -Vm 2.51 0 18.8 # APP14 +# Extrapol 69hel +# Ref WEP+82 + +PHASES + +#------------ +# 375 solids +#------------ + +[(6)(CB)(CB)S] + S + O2 = SO2 + log_k 63.04 + -analytic 137.16 -0.320465 0 0 0 0.000241 +# Range 0-350 + -Vm 16.5 +# Extrapol supcrt92 +# Ref R01, calculations and fit by N17 + +[(aro)-O-(aro)] + O = 0.5 O2 + log_k -20.610681 + -delta_H 30.240 kcal/mol + -analytic -46.6 0.111 0 0 0 -7.99e-5 +# Range 0-350 + -Vm -2.4 +# Extrapol supcrt92 +# Ref RH98 + +Afwillite + Ca3Si2O4(OH)6 + 6 H+ = 2 SiO2 + 3 Ca+2 + 6 H2O + log_k 60.0452 + -delta_H -316.059 kJ/mol +# deltafH -1143.31 kcal/mol + -analytic 1.8353e1 1.9014e-3 1.8478e4 -6.6311 -4.0227e5 +# Range 0-300 + -Vm 129.23 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Akermanite + Ca2MgSi2O7 + 6 H+ = Mg+2 + 2 Ca+2 + 2 SiO2 + 3 H2O + log_k 45.3190 + -delta_H -288.575 kJ/mol +# deltafH -926.497 kcal/mol + -analytic -4.8295e1 -8.5613e-3 2.0880e4 1.3798e1 -7.1975e5 +# Range 0-350 + -Vm 92.81 +# Extrapol supcrt92 +# Ref HDN+78 + +Al + Al + 3 H+ + 0.75 O2 = Al+3 + 1.5 H2O + log_k 149.9292 + -delta_H -958.059 kJ/mol +# deltafH 0 kJ/mol + -analytic -1.8752e2 -4.6187e-2 5.7127e4 6.6270e1 -3.8952e5 +# Range 0-300 + -Vm 9.99 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Al2(SO4)3 + Al2(SO4)3 = 2 Al+3 + 3 SO4-2 + log_k 19.0535 + -delta_H -364.566 kJ/mol +# deltafH -3441.04 kJ/mol + -analytic -6.1001e2 -2.4268e-1 2.9194e4 2.4383e2 4.5573e2 +# Range 0-300 + -Vm 126.25 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Alabandite + MnS + H+ = HS- + Mn+2 + log_k -0.3944 + -delta_H -23.3216 kJ/mol +# deltafH -51 kcal/mol + -analytic -1.5515e2 -4.8820e-2 4.9049e3 6.1765e1 7.6583e1 +# Range 0-350 + -Vm 21.46 +# Extrapol supcrt92 +# Ref HDN+78 + +Albite + NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 + log_k 2.7645 + -delta_H -51.8523 kJ/mol +# deltafH -939.68 kcal/mol + -analytic -1.1694e1 1.4429e-2 1.3784e4 -7.2866 -1.6136e6 +# Range 0-350 + -Vm 100.25 +# Extrapol supcrt92 +# Ref HDN+78 + +Albite_high + NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 + log_k 4.0832 + -delta_H -62.8562 kJ/mol +# deltafH -937.05 kcal/mol + -analytic -1.8957e1 1.3726e-2 1.4801e4 -4.9732 -1.6442e6 +# Range 0-350 + -Vm 100.25 +# Extrapol supcrt92 +# Ref HDN+78 + +Albite_low + NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 + log_k 2.7645 + -delta_H -51.8523 kJ/mol +# deltafH -939.68 kcal/mol + -analytic -1.2860e1 1.4481e-2 1.3913e4 -6.9417 -1.6256e6 +# Range 0-350 + -Vm 100.25 +# Extrapol supcrt92 +# Ref HDN+78 + +Alum-K + KAl(SO4)2:12H2O = Al+3 + K+ + 2 SO4-2 + 12 H2O + log_k -4.8818 + -delta_H 14.4139 kJ/mol +# deltafH -1447 kcal/mol + -analytic -8.8025e2 -2.5706e-1 2.2399e4 3.5434e2 3.4978e2 +# Range 0-300 + -Vm 269.54 # Marion+09 +# Extrapol Cp integration +# Ref 73bar/kna + +Alunite + KAl3(OH)6(SO4)2 + 6 H+ = K+ + 2 SO4-2 + 3 Al+3 + 6 H2O + log_k -0.3479 + -delta_H -231.856 kJ/mol +# deltafH -1235.6 kcal/mol + -analytic -6.8581e2 -2.2455e-1 2.6886e4 2.6758e2 4.1973e2 +# Range 0-350 + -Vm 205.40 # thermo.com.V8.R6+.tdat +# Extrapol supcrt92 +# Ref HDN+78 + +Amesite-14A + Mg4Al4Si2O10(OH)8 + 20 H+ = 2 SiO2 + 4 Al+3 + 4 Mg+2 + 14 H2O + log_k 75.4571 + -delta_H -797.098 kJ/mol +# deltafH -2145.67 kcal/mol + -analytic -5.4326e2 -1.4144e-1 5.4150e4 1.9361e2 8.4512e2 +# Range 0-300 + -Vm 205.4 +# Extrapol Cp integration +# Ref 78wol + +Analcime + Na.96Al.96Si2.04O6:H2O + 3.84 H+ = 0.96 Al+3 + 0.96 Na+ + 2.04 SiO2 + 2.92 H2O + log_k 6.1396 + -delta_H -75.844 kJ/mol +# deltafH -3296.86 kJ/mol + -analytic -6.8694 6.6052e-3 9.8260e3 -4.8540 -8.8780e5 +# Range 0-350 + -Vm 97.1 # 96.8 in thermo.com.V8.R6+.tdat +# Extrapol supcrt92, Cp integration +# Ref HDN+78, 82joh/flo match but differ from Wilson+06 by 1 log K at 0C, 0 log K a 300C + +Andalusite + Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O + log_k 15.9445 + -delta_H -235.233 kJ/mol +# deltafH -615.866 kcal/mol + -analytic -7.1115e1 -3.2234e-2 1.2308e4 2.2357e1 1.9208e2 +# Range 0-350 + -Vm 51.53 +# Extrapol supcrt92 +# Ref HDN+78 differ by 1.6 log K at 0C, 0.5 log K at 350C + +Andradite + Ca3Fe2(SiO4)3 + 12 H+ = 2 Fe+3 + 3 Ca+2 + 3 SiO2 + 6 H2O + log_k 33.3352 + -delta_H -301.173 kJ/mol +# deltafH -1380.35 kcal/mol + -analytic 1.3884e1 -2.3886e-2 1.5314e4 -8.1606 -4.2193e5 +# Range 0-350 + -Vm 131.85 +# Extrapol supcrt92 +# Ref HDN+78 + +Anhydrite + CaSO4 = Ca+2 + SO4-2 + log_k -4.3064 + -delta_H -18.577 kJ/mol +# deltafH -342.76 kcal/mol + -analytic -2.0986e2 -7.8823e-2 5.0969e3 8.5642e1 7.9594e1 +# Range 0-350 + -Vm 45.94 # thermo.com.V8.R6+.tdat +# Extrapol supcrt92 +# Ref HDN+78 + +Annite + KFe3AlSi3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Fe+2 + 3 SiO2 + 6 H2O + log_k 29.4693 + -delta_H -259.964 kJ/mol +# deltafH -1232.19 kcal/mol + -analytic -4.0186e1 -1.4238e-2 1.8929e4 7.9859e0 -8.4343e5 +# Range 0-350 + -Vm 154.32 +# Extrapol supcrt92 +# Ref HDN+78 + +Anorthite + CaAl2(SiO4)2 + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 4 H2O + log_k 26.5780 + -delta_H -303.039 kJ/mol +# deltafH -1007.55 kcal/mol + -analytic 3.9717e-1 -1.8751e-2 1.4897e4 -6.3078 -2.3885e5 +# Range 0-350 + -Vm 100.79 +# Extrapol supcrt92 +# Ref HDN+78 + +Anthophyllite + Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 + 8 H2O + 8 SiO2 + log_k 66.7965 + -delta_H -483.486 kJ/mol +# deltafH -2888.75 kcal/mol + -analytic -1.2865e2 1.9705e-2 5.4853e4 1.9444e1 -3.8080e6 +# Range 0-350 + -Vm 264.4 +# Extrapol supcrt92 +# Ref HDN+78 + +Antigorite + Mg48Si34O85(OH)62 + 96 H+ = 34 SiO2 + 48 Mg+2 + 79 H2O + log_k 477.1943 + -delta_H -3364.43 kJ/mol +# deltafH -17070.9 kcal/mol + -analytic -8.1630e2 -6.7780e-2 2.5998e5 2.2029e2 -9.3275e6 +# Range 0-350 + -Vm 1749.13 +# Extrapol supcrt92 +# Ref HDN+78 + +Aragonite + CaCO3 + H+ = Ca+2 + HCO3- + log_k 1.9931 + -delta_H -25.8027 kJ/mol +# deltafH -288.531 kcal/mol + -analytic -1.4934e2 -4.8043e-2 4.9089e3 6.0284e1 7.6644e1 +# Range 0-325 + -Vm 34.15 # thermo.com.V8.R6+.tdat +# Extrapol supcrt92 +# Ref HDN+78 + +Arcanite + K2SO4 = SO4-2 + 2 K+ + log_k -1.8008 + -delta_H 23.836 kJ/mol +# deltafH -1437.78 kJ/mol + -analytic -1.6428e2 -6.7762e-2 1.9879e3 7.1116e1 3.1067e1 +# Range 0-300 + -Vm 65.50 # Marion+05 +# Extrapol Cp integration +# Ref RHF79 + +Artinite + Mg2CO3(OH)2:3H2O + 3 H+ = HCO3- + 2 Mg+2 + 5 H2O + log_k 19.6560 + -delta_H -130.432 kJ/mol +# deltafH -698.043 kcal/mol + -analytic -2.8614e2 -6.7344e-2 1.5230e4 1.1104e2 2.3773e2 +# Range 0-350 + -Vm 96.9 # 97.85 Webmineral.com +# Extrapol supcrt92 +# Ref HDN+78 + +Atacamite + Cu4Cl2(OH)6 + 6 H+ = 2 Cl- + 4 Cu+2 + 6 H2O + log_k 14.2836 + -delta_H -132.001 kJ/mol +# deltafH -1654.43 kJ/mol + -analytic -2.6623e2 -4.8121e-2 1.5315e4 9.8395e1 2.6016e2 +# Range 0-200 + -Vm 56.80 # Webmineral.com +# Extrapol Constant H approx +# Ref 87woo/gar + +Azurite + Cu3(CO3)2(OH)2 + 4 H+ = 2 H2O + 2 HCO3- + 3 Cu+2 + log_k 9.1607 + -delta_H -122.298 kJ/mol +# deltafH -390.1 kcal/mol + -analytic -4.4042e2 -1.1934e-1 1.8053e4 1.7158e2 2.8182e2 +# Range 0-350 + -Vm 91.01 +# Extrapol supcrt92 +# Ref HDN+78 + +B + B + 1.5 H2O + 0.75 O2 = B(OH)3 + log_k 109.5654 + -delta_H -636.677 kJ/mol +# deltafH 0 kJ/mol + -analytic 8.0471e1 1.2577e-3 2.9653e4 -2.8593e1 4.6268e2 +# Range 0-300 + -Vm 4.386 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +B2O3 + B2O3 + 3 H2O = 2 B(OH)3 + log_k 5.5464 + -delta_H -18.0548 kJ/mol +# deltafH -1273.5 kJ/mol + -analytic 9.0905e1 5.5365e-3 -2.6629e3 -3.1553e1 -4.1578e1 +# Range 0-300 + -Vm 28.30 # gfw/density +# Extrapol Cp integration +# Ref CWM89 + +Bassanite + CaSO4:0.5H2O = 0.5 H2O + Ca+2 + SO4-2 + log_k -3.6615 + -delta_H -18.711 kJ/mol +# deltafH -1576.89 kJ/mol + -analytic -2.2010e2 -8.0230e-2 5.5092e3 8.9651e1 8.6031e1 +# Range 0-300 + -Vm 52.31 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Bassetite + Fe(UO2)2(PO4)2 + 2 H+ = Fe+2 + 2 HPO4-2 + 2 UO2+2 + log_k -17.7240 + -delta_H -114.841 kJ/mol +# deltafH -1099.33 kcal/mol + -analytic -5.7788e1 -4.5400e-2 4.0119e3 1.6216e1 6.8147e1 +# Range 0-200 + -Vm 256.19 # Webmineral.com +# Extrapol Constant H approx +# Ref 78lan + +Beidellite-Ca + Ca.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 5.5914 + -delta_H -162.403 kJ/mol +# deltafH -1370.66 kcal/mol + -analytic 3.872e1 -1.431e-1 0 0 0 9.036e-5 +# Range 0-300 + -Vm 133.081 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78 wol differ by 1.5 log K at 0C, 1 log K at 300C + +Beidellite-Fe + Fe.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Fe+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 4.6335 + -delta_H -154.65 kJ/mol +# deltafH -1351.1 kcal/mol + -analytic 3.641e1 -1.391e-1 0 0 0 8.671e-5 +# Range 0-300 + -Vm 134.293 +# Extrapol supcrt92 +# Ref Catalano13 + +Beidellite-K + K.35Al2.35Si3.65O10(OH)2 +7.4 H+ = 0.35 K+ + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 5.3088 + -delta_H -150.834 kJ/mol +# deltafH -1371.9 kcal/mol + -analytic 3.307e1 -1.254e-1 0 0 0 7.660e-5 +# Range 0-300 + -Vm 137.214 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78 wol differ by 2.9 log K at 0C, 1.7 log K at 300C + +Beidellite-Mg + Mg.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Mg+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 5.5537 + -delta_H -165.455 kJ/mol +# deltafH -1366.89 kcal/mol + -analytic 3.750e1 -1.415e-1 0 0 0 8.929e-5 +# Range 0-300 + -Vm 132.116 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78 wol differ by 2.4 log K at 0C, 1.4 log K at 300C + +Beidellite-Na + Na.35Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Na+ + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 5.6473 + -delta_H -155.846 kJ/mol +# deltafH -1369.76 kcal/mol + -analytic 3.613e1 -1.347e-1 0 0 0 8.470e-5 +# Range 0-300 + -Vm 134.522 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, differ from 78 wol and Wilson+06 (which match) by 2.8 log K at 0C, 1.3 log K at 300C + +Berlinite + AlPO4 + H+ = Al+3 + HPO4-2 + log_k -7.2087 + -delta_H -96.6313 kJ/mol +# deltafH -1733.85 kJ/mol + -analytic -2.8134e2 -9.9933e-2 1.0308e4 1.0883e2 1.6094e2 +# Range 0-300 + -Vm 46.19 # Webmineral.com +# Extrapol Cp integration +# Ref WEP+82 + +Bieberite + CoSO4:7H2O = Co+2 + SO4-2 + 7 H2O + log_k -2.5051 + -delta_H 11.3885 kJ/mol +# deltafH -2980.02 kJ/mol + -analytic -2.6405e2 -7.2497e-2 6.6673e3 1.0538e2 1.0411e2 +# Range 0-300 + -Vm 147.95 # Webmineral.com +# Extrapol Cp integration +# Ref WEP+82 + +Bixbyite + Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O + log_k -0.9655 + -delta_H -190.545 kJ/mol +# deltafH -958.971 kJ/mol + -analytic -1.1600e2 -2.8056e-3 1.3418e4 2.8639e1 2.0941e2 +# Range 0-300 + -Vm 31.89 # Webmineral.com, density 4.95 +# Extrapol Cp integration +# Ref RHF79 + +Boehmite + AlO2H + 3 H+ = Al+3 + 2 H2O + log_k 7.5642 + -delta_H -113.282 kJ/mol +# deltafH -238.24 kcal/mol + -analytic -1.2196e2 -3.1138e-2 8.8643e3 4.4075e1 1.3835e2 +# Range 0-225 + -Vm 19.535 +# Extrapol supcrt92 +# Ref HDN+78, 95pok/hel + +Borax + Na2(B4O5(OH)4):8H2O + 2 H+ = 2 Na+ + 4 B(OH)3 + 5 H2O + log_k 12.0395 + -delta_H 80.5145 kJ/mol +# deltafH -6288.44 kJ/mol + -analytic 7.8374e1 1.9328e-2 -5.3279e3 -2.1914e1 -8.3160e1 +# Range 0-300 + -Vm 222.66 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Boric_acid + B(OH)3 = B(OH)3 + log_k -0.1583 + -delta_H 20.2651 kJ/mol +# deltafH -1094.8 kJ/mol + -analytic 3.9122e1 6.4058e-3 -2.2525e3 -1.3592e1 -3.5160e1 +# Range 0-300 + -Vm 43.09 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Bornite + Cu5FeS4 + 4 H+ = Cu+2 + Fe+2 + 4 Cu+ + 4 HS- + log_k -102.4369 + -delta_H 530.113 kJ/mol +# deltafH -79.922 kcal/mol + -analytic -7.0495e2 -2.0082e-1 -9.1376e3 2.8004e2 -1.4238e2 +# Range 0-350 + -Vm 98.6 +# Extrapol supcrt92 +# Ref HDN+78 + +Brezinaite + Cr3S4 + 4 H+ = Cr+2 + 2 Cr+3 + 4 HS- + log_k 2.7883 + -delta_H -216.731 kJ/mol +# deltafH -111.9 kcal/mol + -analytic -7.0528e1 -3.6568e-2 1.0598e4 1.9665e1 1.8000e2 +# Range 0-200 + -Vm 69.16 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 78vau/cra + +Brochantite + Cu4(SO4)(OH)6 + 6 H+ = SO4-2 + 4 Cu+2 + 6 H2O + log_k 15.4363 + -delta_H -163.158 kJ/mol +# deltafH -2198.72 kJ/mol + -analytic -2.3609e2 -3.9046e-2 1.5970e4 8.4701e1 2.7127e2 +# Range 0-200 + -Vm 113.60 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87woo/gar + +Brucite + Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O + log_k 16.2980 + -delta_H -111.34 kJ/mol +# deltafH -221.39 kcal/mol + -analytic -1.0280e2 -1.9759e-2 9.0180e3 3.8282e1 1.4075e2 +# Range 0-350 + -Vm 24.63 +# Extrapol supcrt92 +# Ref HDN+78 + +Bunsenite + NiO + 2 H+ = H2O + Ni+2 + log_k 12.4719 + -delta_H -100.069 kJ/mol +# deltafH -57.3 kcal/mol + -analytic -8.1664e1 -1.9796e-2 7.4064e3 3.0385e1 1.1559e2 +# Range 0-350 + -Vm 10.97 +# Extrapol supcrt92 +# Ref HDN+78 + +C + C + H2O + O2 = H+ + HCO3- + log_k 64.1735 + -delta_H -391.961 kJ/mol +# deltafH 0 kcal/mol + -analytic -3.5556e1 -3.3691e-2 1.9774e4 1.7548e1 3.0856e2 +# Range 0-350 + -Vm 5.298 +# Extrapol supcrt92 +# Ref HDN+78 + +Ca + Ca +2 H+ + 0.5 O2 = Ca+2 + H2O + log_k 139.8465 + -delta_H -822.855 kJ/mol +# deltafH 0 kJ/mol + -analytic -1.1328e2 -2.6554e-2 4.7638e4 4.1989e1 -2.3545e5 +# Range 0-300 + -Vm 26.19 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Ca-Al_Pyroxene + CaAl2SiO6 + 8 H+ = Ca+2 + SiO2 + 2 Al+3 + 4 H2O + log_k 35.9759 + -delta_H -361.548 kJ/mol +# deltafH -783.793 kcal/mol + -analytic -1.4664e2 -5.0409e-2 2.1045e4 5.1318e1 3.2843e2 +# Range 0-350 + -Vm 63.5 +# Extrapol supcrt92 +# Ref HDN+78 + +Ca3Al2O6 + Ca3Al2O6 + 12 H+ = 2 Al+3 + 3 Ca+2 + 6 H2O + log_k 113.0460 + -delta_H -833.336 kJ/mol +# deltafH -857.492 kcal/mol + -analytic -2.7163e2 -5.2897e-2 5.0815e4 9.2946e1 8.6300e2 +# Range 0-200 + -Vm 88.94 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +Ca4Al2Fe2O10 + Ca4Al2Fe2O10 + 20 H+ = 2 Al+3 + 2 Fe+3 + 4 Ca+2 + 10 H2O + log_k 140.5050 + -delta_H -1139.86 kJ/mol +# deltafH -1211 kcal/mol + -analytic -4.1808e2 -8.2787e-2 7.0288e4 1.4043e2 1.1937e3 +# Range 0-200 + -Vm 130.28 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +CaAl2O4 + CaAl2O4 + 8 H+ = Ca+2 + 2 Al+3 + 4 H2O + log_k 46.9541 + -delta_H -436.952 kJ/mol +# deltafH -555.996 kcal/mol + -analytic -3.0378e2 -7.9356e-2 3.0096e4 1.1049e2 4.6971e2 +# Range 0-300 + -Vm 53.02 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +CaAl4O7 + CaAl4O7 + 14 H+ = Ca+2 + 4 Al+3 + 7 H2O + log_k 68.6138 + -delta_H -718.464 kJ/mol +# deltafH -951.026 kcal/mol + -analytic -3.1044e2 -6.7078e-2 4.4566e4 1.0085e2 7.5689e2 +# Range 0-200 + -Vm 89.35 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +CaUO4 + CaUO4 + 4 H+ = Ca+2 + UO2+2 + 2 H2O + log_k 15.9420 + -delta_H -131.46 kJ/mol +# deltafH -2002.3 kJ/mol + -analytic -8.7902e1 -1.9810e-2 9.2354e3 3.1832e1 1.4414e2 +# Range 0-300 + -Vm 45.92 # M13 +# Extrapol Cp integration +# Ref 92gre/fug + +Calcite + CaCO3 + H+ = Ca+2 + HCO3- + log_k 1.8487 + -delta_H -25.7149 kJ/mol +# deltafH -288.552 kcal/mol + -analytic -1.4978e2 -4.8370e-2 4.8974e3 6.0458e1 7.6464e1 +# Range 0-350 + -Vm 36.934 +# Extrapol supcrt92 +# Ref HDN+78 + +Cattierite + CoS2 = Co+2 + S2-2 + log_k -29.9067 +# deltafH -36.589 kcal/mol + -analytic -2.1970e2 -7.8585e-2 -1.9592e3 8.8809e1 -3.0507e1 +# Range 0-300 + -Vm 25.53 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 78vau/cra + +Celadonite + KMgAlSi4O10(OH)2 + 6 H+ = Al+3 + K+ + Mg+2 + 4 H2O + 4 SiO2 + log_k 7.4575 + -delta_H -74.3957 kJ/mol +# deltafH -1394.9 kcal/mol + -analytic -3.3097e1 1.7989e-2 1.8919e4 -2.1219 -2.0588e6 +# Range 0-300 + -Vm 157.1 +# Extrapol supcrt92, Cp integration +# Ref HDN+78, 78wol match + +Chalcanthite + CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O + log_k -2.6215 + -delta_H 6.57556 kJ/mol +# deltafH -2279.68 kJ/mol + -analytic -1.1262e2 -1.5544e-2 3.6176e3 4.1420e1 6.1471e1 +# Range 0-200 + -Vm 108.97 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Chalcedony + SiO2 = SiO2 + log_k -3.7281 + -delta_H 31.4093 kJ/mol +# deltafH -217.282 kcal/mol + -analytic -9.0068 9.3241e-3 4.0535e3 -1.0830 -7.5077e5 +# Range 0-350 + -Vm 22.68 +# Extrapol supcrt92 +# Ref HDN+78 + +Chalcocite + Cu2S + H+ = HS- + 2 Cu+ + log_k -34.7342 + -delta_H 206.748 kJ/mol +# deltafH -19 kcal/mol + -analytic -1.3703e2 -4.0727e-2 -7.1694e3 5.5963e1 -1.1183e2 +# Range 0-350 + -Vm 27.48 +# Extrapol supcrt92 +# Ref HDN+78 + +Chalcocyanite + CuSO4 = Cu+2 + SO4-2 + log_k 2.9239 + -delta_H -72.5128 kJ/mol +# deltafH -771.4 kJ/mol + -analytic 5.8173 -1.6933e-2 2.0097e3 -1.8583 3.4126e1 +# Range 0-200 + -Vm 40.88 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref CWM89 + +Chalcopyrite + CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS- + log_k -32.5638 + -delta_H 127.206 kJ/mol +# deltafH -44.453 kcal/mol + -analytic -3.1575e2 -9.8947e-2 8.3400e2 1.2522e2 1.3106e1 +# Range 0-350 + -Vm 42.83 +# Extrapol supcrt92 +# Ref HDN+78 + +Chamosite + Fe5Al2Si3O10(OH)8 + 16 H+ = 3 SiO2 + 2 Al+3 + 5 Fe+2 + 12 H2O + log_k 32.8416 + -delta_H -364.213 kJ/mol +# deltafH -902.407 kcal/mol + -analytic 1.577e2 -4.614e-1 0 0 0 3.413e-4 +# Range 0-300 + -Vm 213.42 +# Extrapol supcrt92 +# Ref Wilson+06 + +Chloromagnesite + MgCl2 = Mg+2 + 2 Cl- + log_k 21.8604 + -delta_H -158.802 kJ/mol +# deltafH -641.317 kJ/mol + -analytic -2.3640e2 -8.2017e-2 1.3480e4 9.5963e1 2.1042e2 +# Range 0-300 + -Vm 40.95 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Chromite + FeCr2O4 + 8 H+ = Fe+2 + 2 Cr+3 + 4 H2O + log_k 15.1685 + -delta_H -267.755 kJ/mol +# deltafH -1444.83 kJ/mol + -analytic -1.9060e2 -2.5695e-2 1.9465e4 5.9865e1 3.0379e2 +# Range 0-300 + -Vm 44.01 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Chrysotile + Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O + log_k 31.1254 + -delta_H -218.041 kJ/mol +# deltafH -1043.12 kcal/mol + -analytic -9.2462e1 -1.1359e-2 1.8312e4 2.9289e1 -6.2342e5 +# Range 0-350 + -Vm 108.5 +# Extrapol supcrt92 +# Ref HDN+78 + +Clinochlore-14A + Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O + log_k 67.2391 + -delta_H -612.379 kJ/mol +# deltafH -2116.96 kcal/mol + -analytic -2.0441e2 -6.2268e-2 3.5388e4 6.9239e1 5.5225e2 +# Range 0-350 + -Vm 207.11 +# Extrapol supcrt92 +# Ref HDN+78, Wilson+06 differ by 0.4 log K at 0C, 1.6 log K at 300C + +Clinochlore-7A + Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O + log_k 70.6124 + -delta_H -628.14 kJ/mol +# deltafH -2113.2 kcal/mol + -analytic -2.1644e2 -6.4187e-2 3.6548e4 7.4123e1 5.7037e2 +# Range 0-350 + -Vm 211.5 +# Extrapol supcrt92 +# Ref HDN+78 + +Clinoptilolite-Ca + Ca1.7335Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Ca+2 + 3.45 Al+3 + 14.533 SiO2 + 17.856 H2O + log_k -7.0095 + -delta_H -74.6745 kJ/mol +# deltafH -4919.84 kcal/mol + -analytic -4.4820e1 5.3696e-2 5.4878e4 -3.1459e1 -7.5491e6 +# Range 0-300 + -Vm 625.19 # Webmineral.com, density 2.15 +# Extrapol Cp integration +# Ref 89db 7 + +Clinoptilolite-K + K3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 14.533 SiO2 + 17.856 H2O + log_k -10.9485 + -delta_H 67.4862 kJ/mol +# deltafH -4937.77 kcal/mol + -analytic 1.1697e1 6.9480e-2 4.7718e4 -4.7442e1 -7.6907e6 +# Range 0-300 + -Vm 655.93 # Webmineral.com, density 2.15 +# Extrapol Cp integration +# Ref 89db 7 + +Clinoptilolite-Na + Na3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Na+ + 14.533 SiO2 + 17.856 H2O + log_k -7.1363 + -delta_H 2.32824 kJ/mol +# deltafH -4912.36 kcal/mol + -analytic -3.4572e1 6.8377e-2 5.1962e4 -3.3426e1 -7.5586e6 +# Range 0-300 + -Vm 629.95 # Webmineral.com, density 2.15 +# Extrapol Cp integration +# Ref 89db 7 + +Clinozoisite + Ca2Al3Si3O12(OH) + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O + log_k 43.2569 + -delta_H -457.755 kJ/mol +# deltafH -1643.78 kcal/mol + -analytic -2.8690e1 -3.7056e-2 2.2770e4 3.7880 -2.5834e5 +# Range 0-300 + -Vm 136.2 +# Extrapol supcrt92 +# Ref HDN+78, SH88 + +Co + Co + 2 H+ + 0.5 O2 = Co+2 + H2O + log_k 52.5307 + -delta_H -337.929 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.2703e1 -2.0172e-2 1.8888e4 2.3391e1 2.9474e2 +# Range 0-300 + -Vm 6.67 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Co2SiO4 + Co2SiO4 + 4 H+ = SiO2 + 2 Co+2 + 2 H2O + log_k 6.6808 + -delta_H -88.6924 kJ/mol +# deltafH -353.011 kcal/mol + -analytic -3.9978 -3.7985e-3 5.1554e3 -1.5033 -1.6100e5 +# Range 0-300 + -Vm 44.52 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CoCl2 + CoCl2 = Co+2 + 2 Cl- + log_k 8.2641 + -delta_H -79.5949 kJ/mol +# deltafH -312.722 kJ/mol + -analytic -2.2386e2 -8.0936e-2 8.8631e3 9.1528e1 1.3837e2 +# Range 0-300 + -Vm 38.69 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CoCl2:2H2O + CoCl2:2H2O = Co+2 + 2 Cl- + 2 H2O + log_k 4.6661 + -delta_H -40.7876 kJ/mol +# deltafH -923.206 kJ/mol + -analytic -5.6411e1 -2.3390e-2 3.0519e3 2.3361e1 5.1845e1 +# Range 0-200 + -Vm 66.61 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +CoCl2:6H2O + CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O + log_k 2.6033 + -delta_H 8.32709 kJ/mol +# deltafH -2115.67 kJ/mol + -analytic -1.5066e2 -2.2132e-2 5.0591e3 5.7743e1 8.5962e1 +# Range 0-200 + -Vm 123.66 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +CoFe2O4 + CoFe2O4 + 8 H+ = Co+2 + 2 Fe+3 + 4 H2O + log_k 0.8729 + -delta_H -160.674 kJ/mol +# deltafH -272.466 kcal/mol + -analytic -3.0149e2 -7.9159e-2 1.5683e4 1.1046e2 2.4480e2 +# Range 0-300 + -Vm 44 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +CoO + CoO + 2 H+ = Co+2 + H2O + log_k 13.5553 + -delta_H -106.05 kJ/mol +# deltafH -237.946 kJ/mol + -analytic -8.4424e1 -1.9457e-2 7.8616e3 3.1281e1 1.2270e2 +# Range 0-300 + -Vm 11.64 # gfw/density +# Extrapol Cp integration +# Ref WEP+82 + +CoS + CoS + H+ = Co+2 + HS- + log_k -7.3740 + -delta_H 10.1755 kJ/mol +# deltafH -20.182 kcal/mol + -analytic -1.5128e2 -4.8484e-2 2.9553e3 5.9983e1 4.6158e1 +# Range 0-300 + -Vm 22.91 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +CoSO4 + CoSO4 = Co+2 + SO4-2 + log_k 2.8996 + -delta_H -79.7952 kJ/mol +# deltafH -887.964 kJ/mol + -analytic -1.9907e2 -7.7890e-2 7.7193e3 8.0525e1 1.2051e2 +# Range 0-300 + -Vm 41.78 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CoSO4:6H2O + CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O + log_k -2.3512 + -delta_H 1.08483 kJ/mol +# deltafH -2683.87 kJ/mol + -analytic -2.5469e2 -7.3092e-2 6.6767e3 1.0172e2 1.0426e2 +# Range 0-300 + -Vm 130.30 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CoSO4:H2O + CoSO4:H2O = Co+2 + H2O + SO4-2 + log_k -1.2111 + -delta_H -52.6556 kJ/mol +# deltafH -287.032 kcal/mol + -analytic -1.0570e1 -1.6196e-2 1.7180e3 3.4000 2.9178e1 +# Range 0-200 + -Vm 56.26 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +Coesite + SiO2 = SiO2 + log_k -3.1893 + -delta_H 28.6144 kJ/mol +# deltafH -216.614 kcal/mol + -analytic -9.7312 9.1773e-3 4.2143e3 -7.8065e-1 -7.4905e5 +# Range 0-350 + -Vm 20.641 +# Extrapol supcrt92 +# Ref HDN+78 + +Coffinite + USiO4 + 4 H+ = SiO2 + U+4 + 2 H2O + log_k -8.0530 + -delta_H -49.2493 kJ/mol +# deltafH -1991.33 kJ/mol + -analytic 2.3126e2 6.2389e-2 -4.6189e3 -9.7976e1 -7.8517e1 +# Range 0-200 + -Vm 46.12 # thermo.com.V8.R6+.tdat +# Extrapol Constant H Approx +# Ref 92gre/fug + +Cordierite_anhyd + Mg2Al4Si5O18 + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 8 H2O + log_k 52.3035 + -delta_H -626.219 kJ/mol +# deltafH -2183.2 kcal/mol + -analytic 2.6562 -2.3801e-2 3.5192e4 -1.9911e1 -1.0894e6 +# Range 0-350 + -Vm 233.22 +# Extrapol supcrt92 +# Ref HDN+78 differ by 3 log K at 0C, 0.8 log K at 350C + +Cordierite_hydr + Mg2Al4Si5O18:H2O + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 9 H2O + log_k 49.8235 + -delta_H -608.814 kJ/mol +# deltafH -2255.68 kcal/mol + -analytic -1.2985e2 -4.1335e-2 4.1566e4 2.7892e1 -1.4819e6 +# Range 0-350 + -Vm 241.22 +# Extrapol supcrt92 +# Ref HDN+78 differ by 3.4 log K at 0C, 0.8 log K at 350C + +Corundum + Al2O3 + 6 H+ = 2 Al+3 + 3 H2O + log_k 18.3121 + -delta_H -258.626 kJ/mol +# deltafH -400.5 kcal/mol + -analytic -1.4278e2 -7.8519e-2 1.3776e4 5.5881e1 2.1501e2 +# Range 0-350 + -Vm 25.575 +# Extrapol supcrt92 +# Ref HDN+78, 95pok/hel differ by 1 log K at 0C, 7 log K at 300C !! flag + +Covellite + CuS + H+ = Cu+2 + HS- + log_k -22.8310 + -delta_H 101.88 kJ/mol +# deltafH -12.5 kcal/mol + -analytic -1.6068e2 -4.9040e-2 -1.4234e3 6.3536e1 -2.2164e1 +# Range 0-350 + -Vm 20.42 +# Extrapol supcrt92 +# Ref HDN+78 + +Cr + Cr + 3 H+ + 0.75 O2 = Cr+3 + 1.5 H2O + log_k 98.6784 + -delta_H -658.145 kJ/mol +# deltafH 0 kJ/mol + -analytic -2.2488e1 -5.5886e-3 3.4288e4 3.1585 5.3503e2 +# Range 0-300 + -Vm 7.231 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +CrCl3 + CrCl3 = Cr+3 + 3 Cl- + log_k 17.9728 + -delta_H -183.227 kJ/mol +# deltafH -556.5 kJ/mol + -analytic -2.6348e2 -9.5339e-2 1.4785e4 1.0517e2 2.3079e2 +# Range 0-300 + -Vm 57.38 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CrO2 + CrO2 = 0.5 Cr+2 + 0.5 CrO4-2 + log_k -19.1332 + -delta_H 85.9812 kJ/mol +# deltafH -143 kcal/mol + -analytic 2.7763 -7.7698e-3 -5.2893e3 -7.4970e-1 -8.9821e1 +# Range 0-200 + -Vm 16.95 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 76del/hal + +CrO3 + CrO3 + H2O = CrO4-2 + 2 H+ + log_k -3.5221 + -delta_H -5.78647 kJ/mol +# deltafH -140.9 kcal/mol + -analytic -1.3262e2 -6.1411e-2 2.2083e3 5.6564e1 3.4497e1 +# Range 0-300 + -Vm 35.14 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 76del/hal + +CrS + CrS + H+ = Cr+2 + HS- + log_k -0.6304 + -delta_H -26.15 kJ/mol +# deltafH -31.9 kcal/mol + -analytic -1.1134e2 -3.5954e-2 3.8744e3 4.3815e1 6.0490e1 +# Range 0-300 + -Vm 17.33 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 76del/hal + +Cristobalite(alpha) + SiO2 = SiO2 + log_k -3.4488 + -delta_H 29.2043 kJ/mol +# deltafH -216.755 kcal/mol + -analytic -1.1936e1 9.0520e-3 4.3701e3 -1.1464e-1 -7.6568e5 +# Range 0-350 + -Vm 25.74 +# Extrapol supcrt92 +# Ref HDN+78 + +Cristobalite(beta) + SiO2 = SiO2 + log_k -3.0053 + -delta_H 24.6856 kJ/mol +# deltafH -215.675 kcal/mol + -analytic -4.7414 9.7567e-3 3.8831e3 -2.5830 -6.9636e5 +# Range 0-350 + -Vm 27.38 +# Extrapol supcrt92 +# Ref HDN+78 + +Cronstedtite-7A + Fe2Fe2SiO5(OH)4 + 10 H+ = SiO2 + 2 Fe+2 + 2 Fe+3 + 7 H2O + log_k 16.2603 + -delta_H -244.266 kJ/mol +# deltafH -697.413 kcal/mol + -analytic -2.3783e2 -7.1026e-2 1.7752e4 8.7147e1 2.7707e2 +# Range 0-300 + -Vm 110.9 # HDN+78 +# Extrapol Cp integration +# Ref 78wol + +Cu + Cu + 2 H+ + 0.5 O2 = Cu+2 + H2O + log_k 31.5118 + -delta_H -214.083 kJ/mol +# deltafH 0 kcal/mol + -analytic -7.0719e1 -2.0300e-2 1.2802e4 2.6401e1 1.9979e2 +# Range 0-300 + -Vm 7.113 +# Extrapol supcrt92 +# Ref HDN+78 + + +CuCl2 + CuCl2 = Cu+2 + 2 Cl- + log_k 3.7308 + -delta_H -48.5965 kJ/mol +# deltafH -219.874 kJ/mol + -analytic -1.7803e1 -2.4432e-2 1.5729e3 9.5104 2.6716e1 +# Range 0-200 + -Vm 39.71 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +CuCr2O4 + CuCr2O4 + 8 H+ = Cu+2 + 2 Cr+3 + 4 H2O + log_k 16.2174 + -delta_H -268.768 kJ/mol +# deltafH -307.331 kcal/mol + -analytic -1.8199e2 -1.0254e-2 2.0123e4 5.4062e1 3.4178e2 +# Range 0-200 + -Vm 42.74 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 76del/hal + +Cuprite + Cu2O + 2 H+ = H2O + 2 Cu+ + log_k -1.9031 + -delta_H 28.355 kJ/mol +# deltafH -40.83 kcal/mol + -analytic -8.6240e1 -1.1445e-2 1.7851e3 3.3041e1 2.7880e1 +# Range 0-350 + -Vm 23.437 +# Extrapol supcrt92 +# Ref HDN+78 + +Daphnite-14A + Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O + log_k 52.2821 + -delta_H -517.561 kJ/mol +# deltafH -1693.04 kcal/mol + -analytic -1.5261e2 -6.1392e-2 2.8283e4 5.1788e1 4.4137e2 +# Range 0-350 + -Vm 213.42 +# Extrapol supcrt92 +# Ref HDN+78 + +Daphnite-7A + Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O + log_k 55.6554 + -delta_H -532.326 kJ/mol +# deltafH -1689.51 kcal/mol + -analytic -1.6430e2 -6.3160e-2 2.9499e4 5.6442e1 4.6035e2 +# Range 0-300 + -Vm 221.2 +# Extrapol supcrt92 +# Ref HDN+78 + +Dawsonite + NaAlCO3(OH)2 + 3 H+ = Al+3 + HCO3- + Na+ + 2 H2O + log_k 4.3464 + -delta_H -76.3549 kJ/mol +# deltafH -1963.96 kJ/mol + -analytic -1.1393e2 -2.3487e-2 7.1758e3 4.0900e1 1.2189e2 +# Range 0-200 + -Vm 59.50 # Webmineral.com +# Extrapol Constant H approx +# Ref RHF79 + +Delafossite + CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O + log_k -6.4172 + -delta_H -18.6104 kJ/mol +# deltafH -126.904 kcal/mol + -analytic -1.5275e2 -3.5478e-2 5.1404e3 5.6437e1 8.0255e1 +# Range 0-300 + -Vm 27.52 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +Diaspore + AlHO2 + 3 H+ = Al+3 + 2 H2O + log_k 7.1603 + -delta_H -110.42 kJ/mol +# deltafH -238.924 kcal/mol + -analytic -1.2618e2 -3.1671e-2 8.8737e3 4.5669e1 1.3850e2 +# Range 0-225 + -Vm 17.76 +# Extrapol supcrt92 +# Ref HDN+78, 95pok/hel + +Dicalcium_silicate + Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O + log_k 37.1725 + -delta_H -217.642 kJ/mol +# deltafH -2317.9 kJ/mol + -analytic -5.9723e1 -1.3682e-2 1.5461e4 2.1547e1 -3.7732e5 +# Range 0-300 + -Vm 59.11 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Diopside + CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 + 2 H2O + 2 SiO2 + log_k 20.9643 + -delta_H -133.775 kJ/mol +# deltafH -765.378 kcal/mol + -analytic 7.1240e1 1.5514e-2 8.1437e3 -3.0672e1 -5.6880e5 +# Range 0-350 + -Vm 66.09 +# Extrapol supcrt92 +# Ref HDN+78 + +Dioptase + CuSiO2(OH)2 + 2 H+ = Cu+2 + SiO2 + 2 H2O + log_k 6.0773 + -delta_H -25.2205 kJ/mol +# deltafH -1358.47 kJ/mol + -analytic 2.3913e2 6.2669e-2 -5.4030e3 -9.4420e1 -9.1834e1 +# Range 0-200 + -Vm 48.24 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87woo/gar + +Dolomite + CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- + log_k 2.5135 + -delta_H -59.9651 kJ/mol +# deltafH -556.631 kcal/mol + -analytic -3.1782e2 -9.8179e-2 1.0845e4 1.2657e2 1.6932e2 +# Range 0-350 + -Vm 64.365 +# Extrapol supcrt92 +# Ref HDN+78 + +Dolomite-dis + CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- + log_k 4.0579 + -delta_H -72.2117 kJ/mol +# deltafH -553.704 kcal/mol + -analytic -3.1706e2 -9.7886e-2 1.1442e4 1.2604e2 1.7864e2 +# Range 0-350 + -Vm 64.39 +# Extrapol supcrt92 +# Ref HDN+78 + +Dolomite-ord + CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- + log_k 2.5135 + -delta_H -59.9651 kJ/mol +# deltafH -556.631 kcal/mol + -analytic -3.1654e2 -9.7902e-2 1.0805e4 1.2607e2 1.6870e2 +# Range 0-350 + -Vm 64.34 +# Extrapol supcrt92 +# Ref HDN+78 + +Enstatite + MgSiO3 + 2 H+ = H2O + Mg+2 + SiO2 + log_k 11.3269 + -delta_H -82.7302 kJ/mol +# deltafH -369.686 kcal/mol + -analytic -4.9278e1 -3.2832e-3 9.5205e3 1.4437e1 -5.4324e5 +# Range 0-350 + -Vm 31.276 +# Extrapol supcrt92 +# Ref HDN+78 + +Epidote + Ca2FeAl2Si3O12OH + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O + log_k 32.9296 + -delta_H -386.451 kJ/mol +# deltafH -1543.99 kcal/mol + -analytic -2.6187e1 -3.6436e-2 1.9351e4 3.3671 -3.0319e5 +# Range 0-350 + -Vm 139.2 +# Extrapol supcrt92 +# Ref HDN+78 + +Epidote-ord + FeCa2Al2(OH)(SiO4)3 + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O + log_k 32.9296 + -delta_H -386.351 kJ/mol +# deltafH -1544.02 kcal/mol + -analytic 1.9379e1 -3.2870e-2 1.5692e4 -1.1901e1 2.4485e2 +# Range 0-350 + -Vm 139.2 +# Extrapol supcrt92 +# Ref HDN+78 + +Eskolaite + Cr2O3 + 2 H2O + 1.5 O2 = 2 CrO4-2 + 4 H+ + log_k -9.1306 + -delta_H -32.6877 kJ/mol +# deltafH -1139.74 kJ/mol + -analytic -2.0411e2 -1.2809e-1 2.2197e3 9.1186e1 3.4697e1 +# Range 0-300 + -Vm 29.09 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Ettringite + Ca6Al2(SO4)3(OH)12:26H2O + 12 H+ = 2 Al+3 + 3 SO4-2 + 6 Ca+2 + 38 H2O + log_k 62.5362 + -delta_H -382.451 kJ/mol +# deltafH -4193 kcal/mol + -analytic -1.0576e3 -1.1585e-1 5.9580e4 3.8585e2 1.0121e3 +# Range 0-200 + -Vm 697.28 # Webmineral.com +# Extrapol Constant H approx +# Ref 82sar/bar + +Eu + Eu + 3 H+ + 0.75 O2 = Eu+3 + 1.5 H2O + log_k 165.1443 + -delta_H -1025.08 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.5749e1 -2.8921e-2 5.4018e4 2.3561e1 8.4292e2 +# Range 0-300 + -Vm 28.97 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 85rar 2 + +Eu(OH)3 + Eu(OH)3 + 3 H+ = Eu+3 + 3 H2O + log_k 15.3482 + -delta_H -126.897 kJ/mol +# deltafH -1336.04 kJ/mol + -analytic -6.3077e1 -6.1421e-3 8.7323e3 2.0595e1 1.4831e+2 +# Range 0-200 + -Vm 38.44 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87rar 2 + +Eu2(SO4)3:8H2O + Eu2(SO4)3:8H2O = 2 Eu+3 + 3 SO4-2 + 8 H2O + log_k -10.8524 + -delta_H -86.59 kJ/mol +# deltafH -6139.77 kJ/mol + -analytic -5.6582e1 -3.8846e-2 3.3821e3 1.8561e1 5.7452e1 +# Range 0-200 + -Vm 245.41 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +Eu2O3(cubic) + Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O + log_k 51.7818 + -delta_H -406.403 kJ/mol +# deltafH -1661.96 kJ/mol + -analytic -5.3469e1 -1.2554e-2 2.1925e4 1.4324e1 3.7233e2 +# Range 0-200 + -Vm 48.29 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +Eu2O3(monoclinic) + Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O + log_k 53.3936 + -delta_H -417.481 kJ/mol +# deltafH -1650.88 kJ/mol + -analytic -5.4022e1 -1.2627e-2 2.2508e4 1.4416e1 3.8224e2 +# Range 0-200 + -Vm 44.02 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +Eu3O4 + Eu3O4 + 8 H+ = Eu+2 + 2 Eu+3 + 4 H2O + log_k 87.0369 + -delta_H -611.249 kJ/mol +# deltafH -2270.56 kJ/mol + -analytic -1.1829e2 -2.0354e-2 3.4981e4 3.8007e1 5.9407e2 +# Range 0-200 + -Vm 64.15 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +EuCl2 + EuCl2 = Eu+2 + 2 Cl- + log_k 5.9230 + -delta_H -39.2617 kJ/mol +# deltafH -822.5 kJ/mol + -analytic -2.5741e1 -2.4956e-2 1.5713e3 1.3670e1 2.6691e1 +# Range 0-200 + -Vm 45.49 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87rar 2 + +EuCl3 + EuCl3 = Eu+3 + 3 Cl- + log_k 19.7149 + -delta_H -170.861 kJ/mol +# deltafH -935.803 kJ/mol + -analytic 3.2865e1 -3.1877e-2 4.9792e3 -8.2294 8.4542e1 +# Range 0-200 + -Vm 52.83 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +EuCl3:6H2O + EuCl3:6H2O = Eu+3 + 3 Cl- + 6 H2O + log_k 4.9090 + -delta_H -40.0288 kJ/mol +# deltafH -2781.66 kJ/mol + -analytic -1.0987e2 -2.9851e-2 4.9991e3 4.3198e1 8.4930e1 +# Range 0-200 + -Vm 151.22 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +EuOCl + EuOCl + 2 H+ = Cl- + Eu+3 + H2O + log_k 15.6683 + -delta_H -147.173 kJ/mol +# deltafH -911.17 kJ/mol + -analytic -7.7446 -1.4960e-2 6.6242e3 2.2813 1.1249e2 +# Range 0-200 + -Vm 31.68 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87rar 2 + +EuS + EuS + H+ = Eu+2 + HS- + log_k 14.9068 + -delta_H -96.4088 kJ/mol +# deltafH -447.302 kJ/mol + -analytic -4.1026e1 -1.5582e-2 5.7842e3 1.6639e1 9.8238e1 +# Range 0-200 + -Vm 32.03 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +EuSO4 + EuSO4 = Eu+2 + SO4-2 + log_k -8.8449 + -delta_H 33.873 kJ/mol +# deltafH -1471.08 kJ/mol + -analytic 3.0262e-1 -1.7571e-2 -3.0392e3 2.5356 -5.1610e1 +# Range 0-200 + -Vm 49.71 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +Eucryptite + LiAlSiO4 + 4 H+ = Al+3 + Li+ + SiO2 + 2 H2O + log_k 13.6106 + -delta_H -141.818 kJ/mol +# deltafH -2124.41 kJ/mol + -analytic -2.2213 -8.2498e-3 6.4838e3 -1.4183 1.0117e2 +# Range 0-300 + -Vm 53.63 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Fayalite + Fe2SiO4 + 4 H+ = SiO2 + 2 Fe+2 + 2 H2O + log_k 19.1113 + -delta_H -152.256 kJ/mol +# deltafH -354.119 kcal/mol + -analytic 1.3853e1 -3.5501e-3 7.1496e3 -6.8710e0 -6.3310e4 +# Range 0-350 + -Vm 46.39 +# Extrapol supcrt92 +# Ref HDN+78 + +Fe + Fe + 2 H+ + 0.5 O2 = Fe+2 + H2O + log_k 59.0325 + -delta_H -372.029 kJ/mol +# deltafH 0 kcal/mol + -analytic -6.2882e1 -2.0379e-2 2.0690e4 2.3673e1 3.2287e2 +# Range 0-350 + -Vm 7.092 # thermo.com.V8.R6+.tdat +# Extrapol supcrt92 +# Ref RHF79 + +Fe(OH)2 + Fe(OH)2 + 2 H+ = Fe+2 + 2 H2O + log_k 13.9045 + -delta_H -95.4089 kJ/mol +# deltafH -568.525 kJ/mol + -analytic -8.6666e1 -1.8440e-2 7.5723e3 3.2597e1 1.1818e2 +# Range 0-300 + -Vm 26.43 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Fe(OH)3 + Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O + log_k 5.6556 + -delta_H -84.0824 kJ/mol +# deltafH -823.013 kJ/mol + -analytic -1.3316e2 -3.1284e-2 7.9753e3 4.9052e1 1.2449e2 +# Range 0-300 + -Vm 34.36 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Fe2(SO4)3 + Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2 + log_k 3.2058 + -delta_H -250.806 kJ/mol +# deltafH -2577.16 kJ/mol + -analytic -5.8649e2 -2.3718e-1 2.2736e4 2.3601e2 3.5495e2 +# Range 0-300 + -Vm 130.77 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +FeO + FeO + 2 H+ = Fe+2 + H2O + log_k 13.5318 + -delta_H -106.052 kJ/mol +# deltafH -65.02 kcal/mol + -analytic -7.8750e1 -1.8268e-2 7.6852e3 2.9074e1 1.1994e2 +# Range 0-350 + -Vm 12 +# Extrapol supcrt92 +# Ref HDN+78 + +FeSO4 + FeSO4 = Fe+2 + SO4-2 + log_k 2.6565 + -delta_H -73.0878 kJ/mol +# deltafH -928.771 kJ/mol + -analytic -2.0794e2 -7.6891e-2 7.8705e3 8.3685e1 1.2287e2 +# Range 0-300 + -Vm 41.58 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Ferrite-Ca + CaFe2O4 + 8 H+ = Ca+2 + 2 Fe+3 + 4 H2O + log_k 21.5217 + -delta_H -264.738 kJ/mol +# deltafH -363.494 kcal/mol + -analytic -2.8472e2 -7.5870e-2 2.0688e4 1.0485e2 3.2289e2 +# Range 0-300 + -Vm 44.98 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Ferrite-Cu + CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O + log_k 10.3160 + -delta_H -211.647 kJ/mol +# deltafH -965.178 kJ/mol + -analytic -3.1271e2 -7.9976e-2 1.8818e4 1.1466e2 2.9374e2 +# Range 0-300 + -Vm 44.53 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Ferrite-Dicalcium + Ca2Fe2O5 + 10 H+ = 2 Ca+2 + 2 Fe+3 + 5 H2O + log_k 56.8331 + -delta_H -475.261 kJ/mol +# deltafH -2139.26 kJ/mol + -analytic -3.6277e2 -9.5015e-2 3.3898e4 1.3506e2 5.2906e2 +# Range 0-300 + -Vm 67.18 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Ferrite-Mg + MgFe2O4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O + log_k 21.0551 + -delta_H -280.056 kJ/mol +# deltafH -1428.42 kJ/mol + -analytic -2.8297e2 -7.4820e-2 2.1333e4 1.0295e2 3.3296e2 +# Range 0-300 + -Vm 44.57 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Ferrite-Zn + ZnFe2O4 + 8 H+ = Zn+2 + 2 Fe+3 + 4 H2O + log_k 11.7342 + -delta_H -226.609 kJ/mol +# deltafH -1169.29 kJ/mol + -analytic -2.9809e2 -7.7263e-2 1.9067e4 1.0866e2 2.9761e2 +# Range 0-300 + -Vm 45.23 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Ferrosilite + FeSiO3 + 2 H+ = Fe+2 + H2O + SiO2 + log_k 7.4471 + -delta_H -60.6011 kJ/mol +# deltafH -285.658 kcal/mol + -analytic 9.0041 3.7917e-3 5.1625e3 -6.3009 -3.9565e5 +# Range 0-350 + -Vm 32.952 +# Extrapol supcrt92 +# Ref HDN+78 + +Forsterite + Mg2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mg+2 + log_k 27.8626 + -delta_H -205.614 kJ/mol +# deltafH -520 kcal/mol + -analytic -7.6195e1 -1.4013e-2 1.4763e4 2.5090e1 -3.0379e5 +# Range 0-350 + -Vm 43.79 +# Extrapol supcrt92 +# Ref HDN+78 + +Foshagite + Ca4Si3O9(OH)2:0.5H2O + 8 H+ = 3 SiO2 + 4 Ca+2 + 5.5 H2O + log_k 65.9210 + -delta_H -359.839 kJ/mol +# deltafH -1438.27 kcal/mol + -analytic 2.9983e1 5.5272e-3 2.3427e4 -1.3879e1 -8.9461e5 +# Range 0-300 + -Vm 154.23 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + + +Gd + Gd + 3 H+ + 0.75 O2 = Gd+3 + 1.5 H2O + log_k 180.7573 + -delta_H -1106.67 kJ/mol +# deltafH 0 kJ/mol + -analytic -3.3949e2 -6.5698e-2 7.4278e4 1.2189e2 -9.7055e5 +# Range 0-300 + -Vm 19.89 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Gehlenite + Ca2Al2SiO7 + 10 H+ = SiO2 + 2 Al+3 + 2 Ca+2 + 5 H2O + log_k 56.2997 + -delta_H -489.934 kJ/mol +# deltafH -951.225 kcal/mol + -analytic -2.1784e2 -6.7200e-2 2.9779e4 7.8488e1 4.6473e2 +# Range 0-350 + -Vm 90.24 +# Extrapol supcrt92 +# Ref HDN+78 + +Gibbsite + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 7.7560 + -delta_H -102.788 kJ/mol +# deltafH -309.065 kcal/mol + -analytic -1.1403e2 -3.6453e-2 7.7236e3 4.3134e1 1.2055e2 +# Range 0-150 + -Vm 31.956 +# Extrapol supcrt92 +# Ref HDN+78, 95pok/hel + +Goethite + FeOOH + 3 H+ = Fe+3 + 2 H2O + log_k 0.5345 + -delta_H -61.9291 kJ/mol +# deltafH -559.328 kJ/mol + -analytic -6.0331e1 -1.0847e-2 4.7759e3 1.9429e1 8.1122e1 +# Range 0-200 + -Vm 20.82 +# Extrapol supcrt92, Constant H approx +# Ref Sho09, MLS+03, RHF79 match + +Greenalite + Fe3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Fe+2 + 5 H2O + log_k 22.6701 + -delta_H -165.297 kJ/mol +# deltafH -787.778 kcal/mol + -analytic -1.4187e1 -3.8377e-3 1.1710e4 1.6442 -4.8290e5 +# Range 0-350 + -Vm 115 +# Extrapol supcrt92 +# Ref HDN+78, 78wol, Wilson+06 match + +Grossular + Ca3Al2(SiO4)3 + 12 H+ = 2 Al+3 + 3 Ca+2 + 3 SiO2 + 6 H2O + log_k 51.9228 + -delta_H -432.006 kJ/mol +# deltafH -1582.74 kcal/mol + -analytic 2.9389e1 -2.2478e-2 2.0323e4 -1.4624e1 -2.5674e5 +# Range 0-350 + -Vm 125.3 +# Extrapol supcrt92 +# Ref HDN+78 + +Gypsum + CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O + log_k -4.4823 + -delta_H -1.66746 kJ/mol +# deltafH -2022.69 kJ/mol + -analytic -2.4417e2 -8.3329e-2 5.5958e3 9.9301e1 8.7389e1 +# Range 0-300 + -Vm 74.69 # Marion+05 +# Extrapol Cp integration +# Ref RHF79 + +Gyrolite + Ca2Si3O7(OH)2:1.5H2O + 4 H+ = 2 Ca+2 + 3 SiO2 + 4.5 H2O + log_k 22.9099 + -delta_H -82.862 kJ/mol +# deltafH -1176.55 kcal/mol + -analytic -2.4416e1 1.4646e-2 1.6181e4 2.3723 -1.5369e6 +# -Range 0-300 + -Vm 136.85 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Halite + NaCl = Cl- + Na+ + log_k 1.5855 + -delta_H 3.7405 kJ/mol +# deltafH -98.26 kcal/mol + -analytic -1.0163e2 -3.4761e-2 2.2796e3 4.2802e1 3.5602e1 +# Range 0-350 + -Vm 27.015 +# Extrapol supcrt92 +# Ref HDN+78 + +Hatrurite + Ca3SiO5 + 6 H+ = SiO2 + 3 Ca+2 + 3 H2O + log_k 73.4056 + -delta_H -434.684 kJ/mol +# deltafH -700.234 kcal/mol + -analytic -4.5448e1 -1.9998e-2 2.3800e4 1.8494e1 -7.3385e4 +# Range 0-300 + -Vm 75.60 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Hausmannite + Mn3O4 + 8 H+ = Mn+2 + 2 Mn+3 + 4 H2O + log_k 10.1598 + -delta_H -268.121 kJ/mol +# deltafH -1387.83 kJ/mol + -analytic -2.0600e2 -2.2214e-2 2.0160e4 6.2700e1 3.1464e2 +# Range 0-300 + -Vm 48.07 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Heazlewoodite + Ni3S2 + 4 H+ + 0.5 O2 = H2O + 2 HS- + 3 Ni+2 + log_k 28.2477 + -delta_H -270.897 kJ/mol +# deltafH -203.012 kJ/mol + -analytic -3.5439e2 -1.1740e-1 2.1811e4 1.3919e2 3.4044e2 +# Range 0-300 + -Vm 40.95 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Hedenbergite + CaFe(SiO3)2 + 4 H+ = Ca+2 + Fe+2 + 2 H2O + 2 SiO2 + log_k 19.6060 + -delta_H -124.507 kJ/mol +# deltafH -678.276 kcal/mol + -analytic -1.9473e1 1.5288e-3 1.2910e4 2.1729 -9.0058e5 +# Range 0-350 + -Vm 68.27 +# Extrapol supcrt92 +# Ref HDN+78 + +Hematite + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + log_k 0.1086 + -delta_H -129.415 kJ/mol +# deltafH -197.72 kcal/mol + -analytic -2.2015e2 -6.0290e-2 1.1812e4 8.0253e1 1.8438e2 +# Range 0-350 + -Vm 30.274 +# Extrapol supcrt92 +# Ref HDN+78 + +Hercynite + FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O + log_k 28.8484 + -delta_H -345.961 kJ/mol +# deltafH -1966.45 kJ/mol + -analytic -3.1848e2 -7.9501e-2 2.5892e4 1.1483e2 4.0412e2 +# Range 0-300 + -Vm 40.75 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Hillebrandite + Ca2SiO3(OH)2:0.17H2O + 4 H+ = SiO2 + 2 Ca+2 + 3.17 H2O + log_k 36.8190 + -delta_H -203.074 kJ/mol +# deltafH -637.404 kcal/mol + -analytic -1.9360e1 -7.5176e-3 1.1947e4 8.0558 -1.4504e5 +# Range 0-300 + -Vm 71.79 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Huntite + CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3- + log_k 10.3010 + -delta_H -171.096 kJ/mol +# deltafH -1082.6 kcal/mol + -analytic -6.5e2 -1.9671e-1 2.4815e4 2.5688e2 3.8740e2 +# Range 0-350 + -Vm 122.9 +# Extrapol supcrt92 +# Ref HDN+78 + +Hydromagnesite + Mg5(CO3)4(OH)2:4H2O + 6 H+ = 4 HCO3- + 5 Mg+2 + 6 H2O + log_k 30.8539 + -delta_H -289.696 kJ/mol +# deltafH -1557.09 kcal/mol + -analytic -7.9288e2 -2.1448e-1 3.6749e4 3.0888e2 5.7367e2 +# Range 0-350 + -Vm 208.8 +# Extrapol supcrt92 +# Ref HDN+78 + +Hydrophilite + CaCl2 = Ca+2 + 2 Cl- + log_k 11.7916 + -delta_H -81.4545 kJ/mol +# deltafH -795.788 kJ/mol + -analytic -2.2278e2 -8.1414e-2 9.0298e3 9.2349e1 1.4097e2 +# Range 0-300 + -Vm 49.99 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Hydroxyapatite + Ca5(OH)(PO4)3 + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 + log_k -3.0746 + -delta_H -191.982 kJ/mol +# deltafH -6685.52 kJ/mol + -analytic -8.5221e2 -2.9430e-1 2.8125e4 3.4044e2 4.3911e2 +# Range 0-300 + -Vm 128.9 +# Extrapol Cp integration +# Ref RHF79 + +Ice + H2O = H2O + log_k 0.1387 + -delta_H 6.74879 kJ/mol +# deltafH -69.93 kcal/mol + -analytic -2.3260e1 4.7948e-4 7.7351e2 8.3499 1.3143e1 +# Range 0-200 + -Vm 19.635 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87kee/rup + +Ilmenite + FeTiO3 + 2 H+ + H2O = Fe+2 + Ti(OH)4 + log_k 0.9046 +# deltafH -1236.65 kJ/mol + -Vm 32.15 # Webmineral.com +# Ref RHF79 + +Jadeite + NaAl(SiO3)2 + 4 H+ = Al+3 + Na+ + 2 H2O + 2 SiO2 + log_k 8.3888 + -delta_H -84.4415 kJ/mol +# deltafH -722.116 kcal/mol + -analytic 1.5934 5.0757e-3 9.5602e3 -7.0164 -8.4454e5 +# Range 0-350 + -Vm 60.4 +# Extrapol supcrt92 +# Ref HDN+78 + +Jarosite + KFe3(SO4)2(OH)6 + 6 H+ = K+ + 2 SO4-2 + 3 Fe+3 + 6 H2O + log_k -9.3706 + -delta_H -191.343 kJ/mol +# deltafH -894.79 kcal/mol + -analytic -1.0813e2 -5.0381e-2 9.6893e3 3.2832e1 1.6457e2 +# Range 0-200 + -Vm 162.07 # Webmineral.com +# Extrapol Constant H approx +# Ref 75kas/bor + +K + K + H+ + 0.25 O2 = 0.5 H2O + K+ + log_k 70.9861 + -delta_H -392.055 kJ/mol +# deltafH 0 kJ/mol + -analytic -3.1102e1 -1.0003e-2 2.1338e4 1.3534e1 3.3296e2 +# Range 0-300 + -Vm 45.94 # Webelements.com +# Extrapol Cp integration +# Ref CWM89 + +K-Feldspar + KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 + log_k -0.2753 + -delta_H -23.9408 kJ/mol +# deltafH -949.188 kcal/mol + -analytic -1.0684 1.3111e-2 1.1671e4 -9.9129 -1.5855e6 +# Range 0-350 + -Vm 108.87 +# Extrapol supcrt92 +# Ref HDN+78 + +K2O + K2O + 2 H+ = H2O + 2 K+ + log_k 84.0405 + -delta_H -427.006 kJ/mol +# deltafH -86.8 kcal/mol + -analytic -1.8283e1 -5.2255e-3 2.3184e4 1.0553e1 3.6177e2 +# Range 0-350 + -Vm 40.085 # gfw/density +# Extrapol supcrt92 +# Ref HDN+78 + +KAl(SO4)2 + KAl(SO4)2 = Al+3 + K+ + 2 SO4-2 + log_k 3.3647 + -delta_H -139.485 kJ/mol +# deltafH -2470.29 kJ/mol + -analytic -4.2785e2 -1.6303e-1 1.5311e4 1.7312e2 2.3904e2 +# Range 0-300 + -Vm 146.71 # gfw/density +# Extrapol Cp integration +# Ref RHF79 + +Kalsilite + KAlSiO4 + 4 H+ = Al+3 + K+ + SiO2 + 2 H2O + log_k 10.8987 + -delta_H -108.583 kJ/mol +# deltafH -509.408 kcal/mol + -analytic -6.7595 -7.4301e-3 6.5380e3 1.8999e-1 -2.2880e5 +# Range 0-350 + -Vm 59.89 +# Extrapol supcrt92 +# Ref HDN+78 + +Kaolinite + Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 SiO2 + 5 H2O + log_k 6.8101 + -delta_H -151.779 kJ/mol +# deltafH -982.221 kcal/mol + -analytic 1.6835e1 -7.8939e-3 7.7636e3 -1.2190e1 -3.2354e5 +# Range 0-350 + -Vm 99.52 +# Extrapol supcrt92 +# Ref HDN+78 differ by 1.6 log K at 0C, 0.4 log K at 350C + +KerogenC128 + C128H68O7 + 141.5 O2 = 128 CO2 + 34 H2O + log_k 10740.654 + -delta_H -14623.902 kcal/mol + -analytic 23405.37 -54.726 0 0 0 0.041 +# Range 0-350 + -Vm 1320.7 +# Extrapol supcrt92 +# Ref RH98, Hel+09 + +KerogenC292 + C292H288O12 + 358 O2 = 292 CO2 + 144 H2O + log_k 27153.69 + -delta_H -36994.127 kcal/mol + -analytic 59184.26 -138.37 0 0 0 0.10 +# Range 0-350 + -Vm 3398.2 +# Extrapol supcrt92 +# Ref RH98, Hel+09 + +KerogenC515 + C515H596O72 + 628 O2 = 515 CO2 + 298 H2O + log_k 48112.16 + -delta_H -65346.703 kcal/mol + -analytic 104660.55 -244.27 0 0 0 0.183 +# Range 0-350 + -Vm 6989.3 +# Extrapol supcrt92 +# Ref RH98, Hel+09 + +Kyanite + Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O + log_k 15.6740 + -delta_H -230.919 kJ/mol +# deltafH -616.897 kcal/mol + -analytic -7.3335e1 -3.2853e-2 1.2166e4 2.3412e1 1.8986e2 +# Range 0-175 + -Vm 44.09 +# Extrapol supcrt92 +# Ref HDN+78 + +Larnite + Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O + log_k 38.4665 + -delta_H -227.061 kJ/mol +# deltafH -551.74 kcal/mol + -analytic 2.6900e1 -2.1833e-3 1.0900e4 -9.5257 -7.2537e4 +# Range 0-300 + -Vm 51.6 # HDN+78 +# Extrapol Cp integration +# Ref 82sar/bar + +Laumontite + CaAl2Si4O12:4H2O + 8 H+ = Ca+2 + 2 Al+3 + 4 SiO2 + 8 H2O + log_k 13.6667 + -delta_H -184.657 kJ/mol +# deltafH -1728.66 kcal/mol + -analytic 1.1904 8.1763e-3 1.9005e4 -1.4561e1 -1.5851e6 +# Range 0-350 + -Vm 207.55 +# Extrapol supcrt92 +# Ref HDN+78 differ by 1.7 log K at 0C, 0.1 log K at 350C + +Lawrencite + FeCl2 = Fe+2 + 2 Cl- + log_k 9.0945 + -delta_H -84.7665 kJ/mol +# deltafH -341.65 kJ/mol + -analytic -2.2798e2 -8.1819e-2 9.2620e3 9.3097e1 1.4459e2 +# Range 0-300 + -Vm 40.31 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Lawsonite + CaAl2Si2O7(OH)2:H2O + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 6 H2O + log_k 22.2132 + -delta_H -244.806 kJ/mol +# deltafH -1158.1 kcal/mol + -analytic 1.3995e1 -1.7668e-2 1.0119e4 -8.3100 1.5789e2 +# Range 0-350 + -Vm 101.32 +# Extrapol supcrt92 +# Ref HDN+78 + +Li + Li + H+ +0.25 O2 = 0.5 H2O + Li+ + log_k 72.7622 + -delta_H -418.339 kJ/mol +# deltafH 0 kJ/mol + -analytic -1.0227e2 -1.8118e-2 2.6262e4 3.8056e1 -1.6166e5 +# Range 0-300 + -Vm 13.017 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Lime + CaO + 2 H+ = Ca+2 + H2O + log_k 32.5761 + -delta_H -193.832 kJ/mol +# deltafH -151.79 kcal/mol + -analytic -7.2686e1 -1.7654e-2 1.2199e4 2.8128e1 1.9037e2 +# Range 0-350 + -Vm 16.764 +# Extrapol supcrt92 +# Ref HDN+78 + +Linnaeite + Co3S4 + 4 H+ = Co+2 + 2 Co+3 + 4 HS- + log_k -106.9017 + -delta_H 420.534 kJ/mol +# deltafH -85.81 kcal/mol + -analytic -6.0034e2 -2.0179e-1 -9.2145e3 2.3618e2 -1.4361e2 +# Range 0-300 + -Vm 63.55 # Webmineral.com +# Extrapol Cp integration +# Ref 78vau/cra + +Lizardite + Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O + log_k 30.560 + -analytic 7.886e1 -2.108e-1 0 0 0 1.637e-4 +# Range 0-300 + -Vm 107.31 +# Extrapol supcrt92 +# Ref Wilson+06 + +Lopezite + K2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 K+ + log_k -17.4366 + -delta_H 81.9227 kJ/mol +# deltafH -493.003 kcal/mol + -analytic 7.8359e1 -2.2908e-2 -9.3812e3 -2.3245e1 -1.5933e2 +# Range 0-200 + -Vm 109.93 # thermo.com.V8.R6+.tdat +# Extrapol Constant H Approx +# Ref 76del/hal + +Magnesiochromite + MgCr2O4 + 8 H+ = Mg+2 + 2 Cr+3 + 4 H2O + log_k 21.6927 + -delta_H -302.689 kJ/mol +# deltafH -1783.6 kJ/mol + -analytic -1.7376e2 -8.7429e-3 2.1600e4 5.0762e1 3.6685e2 +# Range 0-200 + -Vm 43.564 # thermo.com.V8.R6+.tdat +# Extrapol Constant H Approx +# Ref WEP+82 + +Magnesite + MgCO3 + H+ = HCO3- + Mg+2 + log_k 2.2936 + -delta_H -44.4968 kJ/mol +# deltafH -265.63 kcal/mol + -analytic -1.6665e2 -4.9469e-2 6.4344e3 6.5506e1 1.0045e2 +# Range 0-350 + -Vm 28.018 +# Extrapol supcrt92 +# Ref HDN+78 + +Magnetite + Fe3O4 + 8 H+ = Fe+2 + 2 Fe+3 + 4 H2O + log_k 10.4724 + -delta_H -216.597 kJ/mol +# deltafH -267.25 kcal/mol + -analytic -3.0510e2 -7.9919e-2 1.8709e4 1.1178e2 2.9203e2 +# Range 0-350 + -Vm 44.524 +# Extrapol supcrt92 +# Ref HDN+78 + +Malachite + Cu2CO3(OH)2 + 3 H+ = HCO3- + 2 Cu+2 + 2 H2O + log_k 5.9399 + -delta_H -76.2827 kJ/mol +# deltafH -251.9 kcal/mol + -analytic -2.7189e2 -6.9454e-2 1.1451e4 1.0511e2 1.7877e2 +# Range 0-350 + -Vm 54.86 +# Extrapol supcrt92 +# Ref HDN+78 + +Manganosite + MnO + 2 H+ = H2O + Mn+2 + log_k 17.9240 + -delta_H -121.215 kJ/mol +# deltafH -92.07 kcal/mol + -analytic -8.4114e1 -1.8490e-2 8.7792e3 3.1561e1 1.3702e2 +# Range 0-350 + -Vm 13.221 +# Extrapol supcrt92 +# Ref HDN+78 + +Margarite + CaAl4Si2O10(OH)2 + 14 H+ = Ca+2 + 2 SiO2 + 4 Al+3 + 8 H2O + log_k 41.0658 + -delta_H -522.192 kJ/mol +# deltafH -1485.8 kcal/mol + -analytic -2.3138e2 -8.2788e-2 3.0154e4 7.9148e1 4.7060e2 +# Range 0-350 + -Vm 129.4 +# Extrapol supcrt92 +# Ref HDN+78 differ by 3.3 log K at 0C, 1.1 log K at 350C + +Maximum_Microcline + KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 + log_k -0.2753 + -delta_H -23.9408 kJ/mol +# deltafH -949.188 kcal/mol + -analytic -9.4387 1.3561e-2 1.2656e4 -7.4925 -1.6795e6 +# Range 0-350 + -Vm 108.741 +# Extrapol supcrt92 +# Ref HDN+78 + +Mayenite + Ca12Al14O33 + 66 H+ = 12 Ca+2 + 14 Al+3 + 33 H2O + log_k 494.2199 + -delta_H -4056.77 kJ/mol +# deltafH -4644 kcal/mol + -analytic -1.4778e3 -2.9898e-1 2.4918e5 4.9518e2 4.2319e3 +# Range 0-200 + -Vm 517.41 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +Melanterite + FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O + log_k -2.3490 + -delta_H 11.7509 kJ/mol +# deltafH -3014.48 kJ/mol + -analytic -2.6230e2 -7.2469e-2 6.5854e3 1.0484e2 1.0284e2 +# Range 0-300 + -Vm 146.48 # Marion+08 +# Extrapol Cp integration +# Ref RHF79 + +Merwinite + MgCa3(SiO4)2 + 8 H+ = Mg+2 + 2 SiO2 + 3 Ca+2 + 4 H2O + log_k 68.5140 + -delta_H -430.069 kJ/mol +# deltafH -1090.8 kcal/mol + -analytic -2.2524e2 -4.2525e-2 3.5619e4 7.9984e1 -9.8259e5 +# Range 0-350 + -Vm 104.4 +# Extrapol supcrt92 +# Ref HDN+78 + +Mesolite + Na.676Ca.657Al1.99Si3.01O10:2.647H2O + 7.96 H+ = 0.657 Ca+2 + 0.676 Na+ + 1.99 Al+3 + 3.01 SiO2 + 6.627 H2O + log_k 13.6191 + -delta_H -179.744 kJ/mol +# deltafH -5947.05 kJ/mol + -analytic 7.1993 5.9356e-3 1.4717e4 -1.3627e1 -9.8863e5 +# Range 0-300 + -Vm 171.2 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 89db 6 + +Mg + Mg + 2 H+ + 0.5 O2 = H2O + Mg+2 + log_k 122.5365 + -delta_H -745.731 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.5988e1 -1.9356e-2 4.0318e4 2.3862e1 6.2914e2 +# Range 0-300 + -Vm 13.996 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +MgOHCl + MgOHCl + H+ = Cl- + H2O + Mg+2 + log_k 15.9138 + -delta_H -118.897 kJ/mol +# deltafH -191.2 kcal/mol + -analytic -1.6614e2 -4.9715e-2 1.0311e4 6.5578e1 1.6093e2 +# Range 0-300 + -Vm 33.23 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 73bar/kna + +MgSO4 + MgSO4 = Mg+2 + SO4-2 + log_k 4.8781 + -delta_H -90.6421 kJ/mol +# deltafH -1284.92 kJ/mol + -analytic -2.2439e2 -7.9688e-2 9.3058e3 8.9622e1 1.4527e2 +# Range 0-300 + -Vm 45.25 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Millerite + NiS + H+ = HS- + Ni+2 + log_k -8.0345 + -delta_H 12.089 kJ/mol +# deltafH -82.171 kJ/mol + -analytic -1.4848e2 -4.8834e-2 2.6981e3 5.8976e1 4.2145e1 +# Range 0-300 + -Vm 16.89 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Minnesotaite + Fe3Si4O10(OH)2 + 6 H+ = 3 Fe+2 + 4 H2O + 4 SiO2 + log_k 13.9805 + -delta_H -105.211 kJ/mol +# deltafH -1153.37 kcal/mol + -analytic -1.8812e1 1.7261e-2 1.9804e4 -6.4410 -2.0433e6 +# Range 0-300 + -Vm 147.86 # HDN+78 +# Extrapol Cp integration +# Ref 78wol, Wilson+06 differ by 2.6 log K at 0C, 1.6 log K at 350C + +Mirabilite + Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O + log_k -1.1398 + -delta_H 79.4128 kJ/mol +# deltafH -4328 kJ/mol + -analytic -2.1877e2 -3.6692e-3 5.9214e3 8.0361e1 1.0063e2 +# Range 0-200 + -Vm 219.80 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref RHF79 + +Mn + Mn + 2 H+ + 0.5 O2 = H2O + Mn+2 + log_k 82.9505 + -delta_H -500.369 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.5558e1 -2.0429e-2 2.7571e4 2.5098e1 4.3024e2 +# Range 0-300 + -Vm 7.354 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Mn(OH)2(am) + Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O + log_k 15.3102 + -delta_H -97.1779 kJ/mol +# deltafH -695.096 kJ/mol + -analytic -7.8518e1 -7.5357e-3 8.0198e3 2.7955e1 1.3621e2 +# Range 0-200 + -Vm 22.36 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +MnCl2:2H2O + MnCl2:2H2O = Mn+2 + 2 Cl- + 2 H2O + log_k 4.0067 + -delta_H -34.4222 kJ/mol +# deltafH -1092.01 kJ/mol + -analytic -6.2823e1 -2.3959e-2 2.9931e3 2.5834e1 5.0850e1 +# Range 0-200 + -Vm 71.12 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +MnCl2:4H2O + MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O + log_k 2.7563 + -delta_H -10.7019 kJ/mol +# deltafH -1687.41 kJ/mol + -analytic -1.1049e2 -2.3376e-2 4.0458e3 4.3097e1 6.8742e1 +# Range 0-200 + -Vm 98.46 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +MnCl2:H2O + MnCl2:H2O = H2O + Mn+2 + 2 Cl- + log_k 5.5517 + -delta_H -50.8019 kJ/mol +# deltafH -789.793 kJ/mol + -analytic -4.5051e1 -2.5923e-2 2.8739e3 1.9674e1 4.8818e1 +# Range 0-200 + -Vm 42.27 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +MnSO4 + MnSO4 = Mn+2 + SO4-2 + log_k 2.6561 + -delta_H -64.8718 kJ/mol +# deltafH -1065.33 kJ/mol + -analytic -2.3088e2 -8.2694e-2 8.1653e3 9.3256e1 1.2748e2 +# Range 0-300 + -Vm 46.46 # gfw/density +# Extrapol Cp integration +# Ref RHF79 + +Mo + Mo + 1.5 O2 + H2O = MoO4-2 + 2 H+ + log_k 109.3230 + -delta_H -693.845 kJ/mol +# deltafH 0 kJ/mol + -analytic -2.0021e2 -8.3006e-2 4.1629e4 8.0219e1 -3.4570e5 +# Range 0-300 + -Vm 9.387 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Molysite + FeCl3 = Fe+3 + 3 Cl- + log_k 13.5517 + -delta_H -151.579 kJ/mol +# deltafH -399.24 kJ/mol + -analytic -3.1810e2 -1.2357e-1 1.3860e4 1.3010e2 2.1637e2 +# Range 0-300 + -Vm 55.86 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Monohydrocalcite + CaCO3:H2O + H+ = Ca+2 + H2O + HCO3- + log_k 2.6824 + -delta_H -20.5648 kJ/mol +# deltafH -1498.29 kJ/mol + -analytic -7.2614e1 -1.7217e-2 3.1850e3 2.8185e1 5.4111e1 +# Range 0-200 + -Vm 49.62 # Webmineral.com +# Extrapol Constant H approx +# Ref RHF79 + +Monticellite + CaMgSiO4 + 4 H+ = Ca+2 + Mg+2 + SiO2 + 2 H2O + log_k 29.5852 + -delta_H -195.711 kJ/mol +# deltafH -540.8 kcal/mol + -analytic 1.5730e1 -3.5567e-3 9.0789e3 -6.3007 1.4166e2 +# Range 0-300 + -Vm 51.47 +# Extrapol supcrt92 +# Ref HDN+78 + +Montmor-Ca + Ca.175Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.175 Ca+2 + 0.35 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2 + log_k 2.4952 + -delta_H -100.154 kJ/mol +# deltafH -1361.5 kcal/mol + -analytic 2.459e1 -9.080e-2 0 0 0 5.223e-5 +# Range 0-300 + -Vm 136.007 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 88db 3 match + +Montmor-K + K.35Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.35 K+ + 0.35 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2 + log_k 2.1423 + -delta_H -88.184 kJ/mol +# deltafH -1362.83 kcal/mol + -analytic 2.022e1 -7.624e-2 0 0 0 4.102e-5 +# Range 0-300 + -Vm 140.140 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 88db 3 match + +Montmor-Mg + Mg.525Al1.65Si4O10(OH)2 + 6 H+ = 0.525 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2 + log_k 2.3879 + -delta_H -102.608 kJ/mol +# deltafH -1357.87 kcal/mol + -analytic 2.381e1 -9.031e-2 0 0 0 5.203e-5 +# Range 0-300 + -Vm 135.042 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 88db 3 match + +Montmor-Na + Na.35Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.35 Mg+2 + 0.35 Na+ + 1.65 Al+3 + 4 H2O + 4 SiO2 + log_k 2.4844 + -delta_H -93.2165 kJ/mol +# deltafH -1360.69 kcal/mol + -analytic 2.348e1 -8.604e-2 0 0 0 4.951e-5 +# Range 0-300 + -Vm 137.449 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 88db 3 match, but differ from Wilson+06 by 3.4 log K at 0C, 1.7 log K at 300C + +Mordenite + Ca.2895Na.361Al.94Si5.06O12:3.468H2O + 3.76 H+ = 0.2895 Ca+2 + 0.361 Na+ + 0.94 Al+3 + 5.06 SiO2 + 5.348 H2O + log_k -5.1969 + -delta_H 16.7517 kJ/mol +# deltafH -6736.64 kJ/mol + -analytic -5.4675e1 3.2513e-2 2.3412e4 -1.0419 -3.2292e6 +# Range 0-300 + -Vm 209.90 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 91joh/tas + +Morenosite + NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O + log_k -2.0140 + -delta_H 12.0185 kJ/mol +# deltafH -2976.46 kJ/mol + -analytic -2.6654e2 -7.2132e-2 6.7983e3 1.0636e2 1.0616e2 +# Range 0-300 + -Vm 144.17 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Muscovite + KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 SiO2 + 6 H2O + log_k 13.5858 + -delta_H -243.224 kJ/mol +# deltafH -1427.41 kcal/mol + -analytic 3.3085e1 -1.2425e-2 1.2477e4 -2.0865e1 -5.4692e5 +# Range 0-350 + -Vm 140.71 +# Extrapol supcrt92 +# Ref HDN+78 + +Na + Na + H+ + 0.25 O2 = 0.5 H2O + Na+ + log_k 67.3804 + -delta_H -380.185 kJ/mol +# deltafH 0 kJ/mol + -analytic -4.0458e1 -8.7899e-3 2.1223e4 1.5927e1 -1.2715e4 +# Range 0-300 + -Vm 23.812 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Na2CO3 + Na2CO3 + H+ = HCO3- + 2 Na+ + log_k 11.1822 + -delta_H -39.8526 kJ/mol +# deltafH -1130.68 kJ/mol + -analytic -1.5495e2 -4.3374e-2 6.4821e3 6.3571e1 1.0119e2 +# Range 0-300 + -Vm 41.86 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Na2CO3:7H2O + Na2CO3:7H2O + H+ = HCO3- + 2 Na+ + 7 H2O + log_k 9.9459 + -delta_H 27.7881 kJ/mol +# deltafH -3199.19 kJ/mol + -analytic -2.0593e2 -3.4509e-3 8.1601e3 7.6594e1 1.3864e2 +# Range 0-200 + -Vm 153.71 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Na2Cr2O7 + Na2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 Na+ + log_k -10.1597 + -delta_H 21.9702 kJ/mol +# deltafH -473 kcal/mol + -analytic 4.4885e1 -2.4919e-2 -5.0321e3 -1.2430e1 -8.5468e1 +# Range 0-200 + -Vm 103.96 # gfw/density +# Extrapol Constant H approx +# Ref 76del/hal + +Na2CrO4 + Na2CrO4 = CrO4-2 + 2 Na+ + log_k 2.9103 + -delta_H -19.5225 kJ/mol +# deltafH -320.8 kcal/mol + -analytic 5.4985 -9.9008e-3 1.0510e2 +# Range 0-200 + -Vm 59.48 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 76del/hal + +Na2O + Na2O + 2 H+ = H2O + 2 Na+ + log_k 67.4269 + -delta_H -351.636 kJ/mol +# deltafH -99.14 kcal/mol + -analytic -6.3585e1 -8.4695e-3 2.0923e4 2.5601e1 3.2651e2 +# Range 0-350 + -Vm 25 +# Extrapol supcrt92 +# Ref HDN+78 + +Na2SiO3 + Na2SiO3 + 2 H+ = H2O + SiO2 + 2 Na+ + log_k 22.2418 + -delta_H -82.7093 kJ/mol +# deltafH -373.19 kcal/mol + -analytic -3.4928e1 5.6905e-3 1.0284e4 1.1197e1 -6.0134e5 +# Range 0-300 + -Vm 50.86 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 73bar/kna + +Na2U2O7 + Na2U2O7 + 6 H+ = 2 Na+ + 2 UO2+2 + 3 H2O + log_k 22.5917 + -delta_H -172.314 kJ/mol +# deltafH -3203.8 kJ/mol + -analytic -8.6640e1 -1.0903e-2 1.1841e4 2.9406e1 1.8479e2 +# Range 0-300 + -Vm 95.34 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 92gre/fug + +NaFeO2 + NaFeO2 + 4 H+ = Fe+3 + Na+ + 2 H2O + log_k 19.8899 + -delta_H -163.339 kJ/mol +# deltafH -698.218 kJ/mol + -analytic -7.0047e1 -9.6226e-3 1.0647e4 2.3071e1 1.8082e2 +# Range 0-200 + -Vm 33.48 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +NaUO3 + NaUO3 + 2 H+ = H2O + Na+ + UO2+ + log_k 8.3371 + -delta_H -56.365 kJ/mol +# deltafH -1494.9 kJ/mol + -analytic -3.6363e1 7.0505e-4 4.5359e3 1.1828e1 7.0790e1 +# Range 0-300 + -Vm 42.56 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +Nahcolite + NaHCO3 = HCO3- + Na+ + log_k -0.1118 + -delta_H 17.0247 kJ/mol +# deltafH -226.4 kcal/mol + -analytic -2.2282e2 -5.9693e-2 5.4887e3 8.9744e1 8.5712e1 +# Range 0-300 + -Vm 38.62 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 73bar/kna + +Nantokite + CuCl = Cl- + Cu+ + log_k -6.7623 + -delta_H 41.9296 kJ/mol +# deltafH -137.329 kJ/mol + -analytic -2.2442e1 -1.1201e-2 -1.8709e3 1.0221e1 -3.1763e1 +# Range 0-200 + -Vm 23.92 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Natrolite + Na2Al2Si3O10:2H2O + 8 H+ = 2 Al+3 + 2 Na+ + 3 SiO2 + 6 H2O + log_k 18.5204 + -delta_H -186.971 kJ/mol +# deltafH -5718.56 kJ/mol + -analytic -2.7712e1 -2.7963e-3 1.6075e4 1.5332 -9.5765e5 +# Range 0-300 + -Vm 169.72 # HDN+78 +# Extrapol Cp integration +# Ref 83joh/flo + +Natron + Na2CO3:10H2O + H+ = HCO3- + 2 Na+ + 10 H2O + log_k 9.6102 + -delta_H 50.4781 kJ/mol +# deltafH -4079.39 kJ/mol + -analytic -1.9981e2 -2.9247e-2 5.2937e3 8.0973e1 8.2662e1 +# Range 0-300 + -Vm 195.99 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Natrosilite + Na2Si2O5 + 2 H+ = H2O + 2 Na+ + 2 SiO2 + log_k 18.1337 + -delta_H -51.7686 kJ/mol +# deltafH -590.36 kcal/mol + -analytic -2.7628e1 1.6865e-2 1.3302e4 4.2356 -1.2828e6 +# Range 0-300 + -Vm 72.57 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 77bar/kna + +Nepheline + NaAlSiO4 + 4 H+ = Al+3 + Na+ + SiO2 + 2 H2O + log_k 13.8006 + -delta_H -135.068 kJ/mol +# deltafH -500.241 kcal/mol + -analytic -2.4856e1 -8.8171e-3 8.5653e3 6.0904 -2.2786e5 +# Range 0-350 + -Vm 54.16 +# Extrapol supcrt92 +# Ref HDN+78 + +Nesquehonite + MgCO3:3H2O + H+ = HCO3- + Mg+2 + 3 H2O + log_k 4.9955 + -delta_H -36.1498 kJ/mol +# deltafH -472.576 kcal/mol + -analytic 1.3771e2 -6.0397e-2 -3.5049e4 -1.8831e1 4.4213e6 +# Range 0-50 + -Vm 74.79 +# Extrapol supcrt92 +# Ref HDN+78 + +NH4Cl + NH4Cl = NH4+ + Cl- + log_k 1.3252 + -analytic -3.078 1.550e-2 0 0 0 -3.451e-6 +# Range 0-30 + -Vm 34.96 +# Extrapol Marion+12 +# Ref Marion+12, WangLi11 match + +NH4-feldspar # Buddingtonite (sometimes with +0.5 H2O, especially at low temp) + NH4AlSi3O8 + 4H+ = NH4+ + Al+3 + 3 SiO2 + 2 H2O + log_k -2.7243 + -analytic -7.434e1 3.080e-1 0 0 0 -2.270e-4 +# Range 25-325 + -Vm 114.78 # Webmineral.com (Hovis04: 109.08-112.23) +# Extrapol N17 +# Ref Wat81 + +NH4HCO3 + NH4HCO3 = NH4+ + HCO3- + log_k -0.0207 + -analytic -1.587e1 9.703e-2 0 0 0 -1.472e-4 +# Range 0-40 + -Vm 50.04 +# Extrapol Marion+12 +# Ref Marion+12 + +NH4-muscovite # Tobelite + NH4Al3Si3O10(OH)2 + 10 H+ = NH4+ + 3 Al+3 + 3 SiO2 + 6 H2O + log_k 6.8109 + -analytical -6.638e1 3.170e-1 0 0 0 -2.386e-4 +# Range 25-325 + -Vm 146.07 # Hovis04 +# Extrapol N17 +# Ref Wat81 + +Ni + Ni + 2 H+ + 0.5 O2 = H2O + Ni+2 + log_k 50.9914 + -delta_H -333.745 kJ/mol +# deltafH 0 kcal/mol + -analytic -5.8308e1 -2.0133e-2 1.8444e4 2.1590e1 2.8781e2 +# Range 0-350 + -Vm 6.588 +# Extrapol supcrt92 +# Ref HDN+78 + +Ni(OH)2 + Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O + log_k 12.7485 + -delta_H -95.6523 kJ/mol +# deltafH -529.998 kJ/mol + -analytic -6.5279e1 -5.9499e-3 7.3471e3 2.2290e1 1.2479e2 +# Range 0-200 + -Vm 22.34 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Ni2SiO4 + Ni2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Ni+2 + log_k 14.3416 + -delta_H -127.629 kJ/mol +# deltafH -341.705 kcal/mol + -analytic -4.0414e1 -1.1194e-2 9.6515e3 1.2026e1 -3.6336e5 +# Range 0-300 + -Vm 42.61 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +NiCl2 + NiCl2 = Ni+2 + 2 Cl- + log_k 8.6113 + -delta_H -82.7969 kJ/mol +# deltafH -305.336 kJ/mol + -analytic -1.2416 -2.3139e-2 2.6529e3 3.1696 4.5052e1 +# Range 0-200 + -Vm 36.70 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +NiCl2:2H2O + NiCl2:2H2O = Ni+2 + 2 Cl- + 2 H2O + log_k 3.9327 + -delta_H -37.6746 kJ/mol +# deltafH -922.135 kJ/mol + -analytic -4.8814e1 -2.2602e-2 2.5951e3 2.0518e1 4.4086e1 +# Range 0-200 + -Vm 64.07 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +NiSO4 + NiSO4 = Ni+2 + SO4-2 + log_k 5.3197 + -delta_H -90.5092 kJ/mol +# deltafH -873.066 kJ/mol + -analytic -1.8878e2 -7.6403e-2 7.9412e3 7.6866e1 1.2397e2 +# Range 0-300 + -Vm 42.05 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +NiSO4:6H2O(alpha) + NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O + log_k -2.0072 + -delta_H 4.37983 kJ/mol +# deltafH -2682.99 kJ/mol + -analytic -1.1937e2 -1.3785e-2 4.1543e3 4.3454e1 7.0587e1 +# Range 0-200 + -Vm 126.6 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Nickelbischofite + NiCl2:6H2O = Ni+2 + 2 Cl- + 6 H2O + log_k 3.1681 + -delta_H 0.064088 kJ/mol +# deltafH -2103.23 kJ/mol + -analytic -1.4340e2 -2.1257e-2 5.1858e3 5.4759e1 8.8112e1 +# Range 0-200 + -Vm 123.15 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Ningyoite + CaUP2O8:2H2O + 2 H+ = Ca+2 + U+4 + 2 H2O + 2 HPO4-2 + log_k -29.7931 + -delta_H -36.4769 kJ/mol +# deltafH -1016.65 kcal/mol + -analytic -1.0274e2 -4.9041e-2 1.7779e3 3.2973e1 3.0227e1 +# Range 0-200 + -Vm 116.77 # Webmineral.com +# Extrapol Constant H approx +# Ref 78lan + +Niter + KNO3 = K+ + NO3- + log_k -0.2061 + -delta_H 35.4794 kJ/mol +# deltafH -494.46 kJ/mol + -analytic -6.5607e1 -2.8165e-2 -4.0131e2 3.0361e1 -6.2425 +# Range 0-300 + -Vm 48.04 # Marion+05 +# Extrapol Cp integration +# Ref RHF79 + +Nontronite-Ca + Ca.175Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O + log_k -11.5822 + -delta_H -38.138 kJ/mol +# deltafH -1166.7 kcal/mol + -analytic 3.697 -4.892e-2 0 0 0 1.489e-5 +# Range 0-300 + -Vm 137.780 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 2.6 log K at 0C, 0.2 log K at 300C + +Nontronite-K + K.35Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.35 Al+3 + 0.35 K+ + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O + log_k -11.8648 + -delta_H -26.5822 kJ/mol +# deltafH -1167.93 kcal/mol + -analytic -1.959 -3.115e-2 0 0 0 1.139e-6 +# Range 0-300 + -Vm 141.913 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 1.1 log K at 0C, 0.5 log K at 300C + +Nontronite-Mg + Mg.175Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.175 Mg+2 + 0.35 Al+3 + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O + log_k -11.6200 + -delta_H -41.1779 kJ/mol +# deltafH -1162.93 kcal/mol + -analytic 2.476 -4.730e-2 0 0 0 1.382e-5 +# Range 0-300 + -Vm 136.815 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol + +Nontronite-Na + Na.35Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.35 Al+3 + 0.35 Na+ + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O + log_k -11.5263 + -delta_H -31.5687 kJ/mol +# deltafH -1165.8 kcal/mol + -analytic 1.106 -4.045e-2 0 0 0 9.229e-6 +# Range 0-300 + -Vm 139.221 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 1.7 log K at 0C, 0.2 log K at 300C + +Okenite + CaSi2O4(OH)2:H2O + 2 H+ = Ca+2 + 2 SiO2 + 3 H2O + log_k 10.3816 + -delta_H -19.4974 kJ/mol +# deltafH -749.641 kcal/mol + -analytic -7.7353e1 1.5091e-2 1.3023e4 2.1337e1 -1.1831e6 +# Range 0-300 + -Vm 94.77 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +P + P + 1.5 H2O + 1.25 O2 = HPO4-2 + 2 H+ + log_k 132.1032 + -delta_H -848.157 kJ/mol +# deltafH 0 kJ/mol + -analytic -9.2727e1 -6.8342e-2 4.3465e4 4.0156e1 6.7826e2 +# Range 0-300 + -Vm 17.2 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Paragonite + NaAl3Si3O10(OH)2 + 10 H+ = Na+ + 3 Al+3 + 3 SiO2 + 6 H2O + log_k 17.5220 + -delta_H -275.056 kJ/mol +# deltafH -1416.96 kcal/mol + -analytic 3.5507e1 -1.0720e-2 1.3519e4 -2.2283e1 -4.5657e5 +# Range 0-350 + -Vm 132.53 +# Extrapol supcrt92 +# Ref HDN+78, differ by 2.5 log K at 0C, 0.6 log K at 350C, but match Wilson+06 + +Pargasite + NaCa2Al3Mg4Si6O22(OH)2 + 22 H+ = Na+ + 2 Ca+2 + 3 Al+3 + 4 Mg+2 + 6 SiO2 + 12 H2O + log_k 101.9939 + -delta_H -880.205 kJ/mol +# deltafH -3016.62 kcal/mol + -analytic -6.7889e1 -3.7817e-2 5.0493e4 9.2705 -1.0163e6 +# Range 0-350 + -Vm 273.5 +# Extrapol supcrt92 +# Ref HDN+78 + +Periclase + MgO + 2 H+ = H2O + Mg+2 + log_k 21.3354 + -delta_H -150.139 kJ/mol +# deltafH -143.8 kcal/mol + -analytic -8.8465e1 -1.8390e-2 1.0414e4 3.2469e1 1.6253e2 +# Range 0-350 + -Vm 11.248 +# Extrapol supcrt92 +# Ref HDN+78 + +Petalite + LiAlSi4O10 + 4 H+ = Al+3 + Li+ + 2 H2O + 4 SiO2 + log_k -3.8153 + -delta_H -13.1739 kJ/mol +# deltafH -4886.15 kJ/mol + -analytic -6.6355 2.4316e-2 1.5949e4 -1.3341e1 -2.2265e6 +# Range 0-300 + -Vm 128.4 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Phlogopite + KAlMg3Si3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Mg+2 + 3 SiO2 + 6 H2O + log_k 37.4400 + -delta_H -310.503 kJ/mol +# deltafH -1488.07 kcal/mol + -analytic -8.7730e1 -1.7253e-2 2.3748e4 2.4465e1 -8.9045e5 +# Range 0-350 + -Vm 149.66 +# Extrapol supcrt92 +# Ref HDN+78 + +Polydymite + Ni3S4 + 2 H+ = S2-2 + 2 HS- + 3 Ni+2 + log_k -48.9062 +# deltafH -78.014 kcal/mol + -analytic -1.8030e1 -4.6945e-2 -1.1557e4 8.8339 -1.9625e2 +# Range 0-200 + -Vm 64.14 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 78vau/cra + +Portlandite + Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O + log_k 22.5552 + -delta_H -128.686 kJ/mol +# deltafH -986.074 kJ/mol + -analytic -8.3848e1 -1.8373e-2 9.3154e3 3.2584e1 1.4538e2 +# Range 0-300 + -Vm 33.056 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Prehnite + Ca2Al2Si3O10(OH)2 + 10 H+ = 2 Al+3 + 2 Ca+2 + 3 SiO2 + 6 H2O + log_k 32.9305 + -delta_H -311.875 kJ/mol +# deltafH -1481.65 kcal/mol + -analytic -3.5763e1 -2.1396e-2 2.0167e4 6.3554 -7.4967e5 +# Range 0-350 + -Vm 140.33 +# Extrapol supcrt92 +# Ref HDN+78 + +Pseudowollastonite + CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2 + log_k 13.9997 + -delta_H -79.4625 kJ/mol +# deltafH -388.9 kcal/mol + -analytic 2.6691e1 6.3323e-3 5.5723e3 -1.1822e1 -3.6038e5 +# Range 0-300 + -Vm 40.08 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 77bar/kna + +Pyridine + C5H5N + 6.25 O2 = 5 CO2 + 2.5 H2O + 0.5 N2 + log_k 490.7474 + -delta_H -669.9574 kcal/mol + -analytic 1071.04 -2.50773 0 0 0 0.00188 +# Range 0-350 + -Vm 64.4 +# Extrapol supcrt92 +# Ref Hel+98 + +Pyrite + FeS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Fe+2 + 1.75 HS- + log_k -24.6534 + -delta_H 109.535 kJ/mol +# deltafH -41 kcal/mol + -analytic -2.4195e2 -8.7948e-2 -6.2911e2 9.9248e1 -9.7454 +# Range 0-350 + -Vm 23.94 +# Extrapol supcrt92 +# Ref HDN+78 + +Pyrolusite + MnO2 = 0.5 Mn+2 + 0.5 MnO4-2 + log_k -17.6439 + -delta_H 83.3804 kJ/mol +# deltafH -520.031 kJ/mol + -analytic -1.1541e2 -4.1665e-2 -1.8960e3 4.7094e1 -2.9551e1 +# Range 0-300 + -Vm 18.38 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Pyrophyllite + Al2Si4O10(OH)2 + 6 H+ = 2 Al+3 + 4 H2O + 4 SiO2 + log_k 0.4397 + -delta_H -102.161 kJ/mol +# deltafH -1345.31 kcal/mol + -analytic 1.1066e1 1.2707e-2 1.6417e4 -1.9596e1 -1.8791e6 +# Range 0-350 + -Vm 126.6 +# Extrapol supcrt92 +# Ref HDN+78, Wilson+06 match + +Pyrrhotite + FeS + H+ = Fe+2 + HS- + log_k -3.7193 + -delta_H -7.9496 kJ/mol +# deltafH -24 kcal/mol + -analytic -1.5785e2 -5.2258e-2 3.9711e3 6.3195e1 6.2012e1 +# Range 0-350 + -Vm 18.2 +# Extrapol supcrt92 +# Ref HDN+78 + +Quartz + SiO2 = SiO2 + log_k -3.9993 + -delta_H 32.949 kJ/mol +# deltafH -217.65 kcal/mol + -analytic 7.7698e-2 1.0612e-2 3.4651e3 -4.3551 -7.2138e5 +# Range 0-350 + -Vm 22.68 +# Extrapol supcrt92 +# Ref HDN+78 + +Rankinite + Ca3Si2O7 + 6 H+ = 2 SiO2 + 3 Ca+2 + 3 H2O + log_k 51.9078 + -delta_H -302.089 kJ/mol +# deltafH -941.7 kcal/mol + -analytic -9.6393e1 -1.6592e-2 2.4832e4 3.2541e1 -9.4630e5 +# Range 0-300 + -Vm 96.13 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 77bar/kna + +Rhodochrosite + MnCO3 + H+ = HCO3- + Mn+2 + log_k -0.1928 + -delta_H -21.3426 kJ/mol +# deltafH -212.521 kcal/mol + -analytic -1.6195e2 -4.9344e-2 5.0937e3 6.4402e1 7.9531e1 +# Range 0-350 + -Vm 31.075 +# Extrapol supcrt92 +# Ref HDN+78 + +Rhodonite + MnSiO3 + 2 H+ = H2O + Mn+2 + SiO2 + log_k 9.7301 + -delta_H -64.7121 kJ/mol +# deltafH -1319.42 kJ/mol + -analytic 2.0585e1 4.9941e-3 4.5816e3 -9.8212 -3.0658e5 +# Range 0-300 + -Vm 35.87 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Ripidolite + Mg3Fe2Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 2 Fe+2 + 3 Mg+2 + 3 SiO2 + 12 H2O + log_k 60.9638 + -delta_H -572.472 kJ/mol +# deltafH -1947.87 kcal/mol + -analytic 2.122e2 -6.025e-1 0 0 0 4.579e-4 +# Range 0-300 + -Vm 208.614 +# Extrapol supcrt92 +# Ref Catalano13 + +Rutherfordine + UO2CO3 + H+ = HCO3- + UO2+2 + log_k -4.1064 + -delta_H -19.4032 kJ/mol +# deltafH -1689.53 kJ/mol + -analytic -8.8224e1 -3.1434e-2 2.6675e3 3.4161e1 4.1650e1 +# Range 0-300 + -Vm 57.90 # Webmineral.com +# Extrapol Cp integration +# Ref 92gre/fug + +Rutile + TiO2 + 2 H2O = Ti(OH)4 + log_k -9.6452 +# deltafH -226.107 kcal/mol + -Vm 18.82 +# Ref RHF79 + +S + S + H2O = 0.5 O2 + H+ + HS- + log_k -45.0980 + -delta_H 263.663 kJ/mol +# deltafH 0 kJ/mol + -analytic -8.8928e1 -2.8454e-2 -1.1516e4 3.6747e1 -1.7966e2 +# Range 0-300 + -Vm 15.511 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Saleeite + Mg(UO2)2(PO4)2 + 2 H+ = Mg+2 + 2 HPO4-2 + 2 UO2+2 + log_k -19.4575 + -delta_H -110.816 kJ/mol +# deltafH -1189.61 kcal/mol + -analytic -6.0028e1 -4.4391e-2 3.9168e3 1.6428e1 6.6533e1 +# Range 0-200 + -Vm 285.77 # Webmineral.com +# Extrapol Constant H approx +# Ref 78lan + +Sanidine_high + KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 + log_k 0.9239 + -delta_H -35.0284 kJ/mol +# deltafH -946.538 kcal/mol + -analytic -3.4889 1.4495e-2 1.2856e4 -9.8978 -1.6572e6 +# Range 0-350 + -Vm 109.008 +# Extrapol supcrt92 +# Ref HDN+78 + +Saponite-Fe-Ca + Ca.175Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 20.3624 + -analytic 5.992e1 -1.681e-1 0 0 0 1.174e-4 +# Range 0-300 + -Vm 143.506 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Fe-Fe + Fe3.175Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 3.175 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 18.9359 + -analytic 5.762e1 -1.630e-1 0 0 0 1.099e-4 +# Range 0-300 + -Vm 142.672 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Fe-K + K.35Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 K+ + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 18.7937 + -analytic 5.427e1 -1.504e-1 0 0 0 1.037e-4 +# Range 0-300 + -Vm 147.639 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Fe-Mg + Mg.175Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Mg+2 + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 19.5290 + -analytic 5.870e1 -1.665e-1 0 0 0 1.163e-4 +# Range 0-300 + -Vm 142.541 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Fe-Na + Na.35Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Na+ + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 19.7977 + -analytic 5.733e1 -1.597e-1 0 0 0 1.117e-4 +# Range 0-300 + -Vm 144.947 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Mg-Ca + Ca.175Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 26.2900 + -delta_H -207.971 kJ/mol +# deltafH -1436.51 kcal/mol + -analytic 8.088e1 -2.233e-1 0 0 0 1.655e-4 +# Range 0-300 + -Vm 141.250 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol match + +Saponite-Mg-Fe + Fe.175Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Fe+2 + 0.35 Al+3 + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 27.6789 + -analytic 7.825e1 -2.180e-1 0 0 0 1.612e-4 +# Range 0-300 + -Vm 140.416 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Mg-K + K.35Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 0.35 K+ + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 26.0075 + -delta_H -196.402 kJ/mol +# deltafH -1437.74 kcal/mol + -analytic 7.522e1 -2.055e-1 0 0 0 1.517e-4 +# Range 0-300 + -Vm 145.383 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 1.7 log K at 0C, 0.7 log K at 300C + +Saponite-Mg-Mg + Mg3.175Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 3.175 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 26.2523 + -delta_H -210.822 kJ/mol +# deltafH -1432.79 kcal/mol + -analytic 7.965e1 -2.217e-1 0 0 0 1.644e-4 +# Range 0-300 + -Vm 140.285 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 2.2 log K at 0C, 0.6 log K at 300C + +Saponite-Mg-Na + Na.35Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 0.35 Na+ + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 26.3459 + -delta_H -201.401 kJ/mol +# deltafH -1435.61 kcal/mol + -analytic 7.829e1 -2.148e-1 0 0 0 1.598e-4 +# Range 0-300 + -Vm 142.691 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 2.4 log K at 0C, 0.7 log K at 300C + +Sc + Sc + 3 H+ + 0.75 O2 = Sc+3 + 1.5 H2O + log_k 167.2700 + -delta_H -1033.87 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.6922e1 -2.9150e-2 5.4559e4 2.4189e1 8.5137e2 +# Range 0-300 + -Vm 15.038 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Scacchite + MnCl2 = Mn+2 + 2 Cl- + log_k 8.7785 + -delta_H -73.4546 kJ/mol +# deltafH -481.302 kJ/mol + -analytic -2.3476e2 -8.2437e-2 9.0088e3 9.6128e1 1.4064e2 +# Range 0-300 + -Vm 42.27 # Webmineral.com +# Extrapol Cp integration +# Ref WEP+82 + +Schoepite + UO3:2H2O + 2 H+ = UO2+2 + 3 H2O + log_k 4.8333 + -delta_H -50.415 kJ/mol +# deltafH -1826.1 kJ/mol + -analytic 1.3645e1 1.0884e-2 2.5412e3 -8.3167e0 3.9649e1 +# Range 0-300 + -Vm 66.08 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 92gre/fug + +Scolecite + CaAl2Si3O10:3H2O + 8 H+ = Ca+2 + 2 Al+3 + 3 SiO2 + 7 H2O + log_k 15.8767 + -delta_H -204.93 kJ/mol +# deltafH -6048.92 kJ/mol + -analytic 5.0656e1 -3.1485e-3 1.0574e4 -2.5663e1 -5.2769e5 +# Range 0-300 + -Vm 172.29 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 83joh/flo + +Sepiolite + Mg4Si6O15(OH)2:6H2O + 8 H+ = 4 Mg+2 + 6 SiO2 + 11 H2O + log_k 30.4439 + -delta_H -157.339 kJ/mol +# deltafH -2418 kcal/mol + -analytic 1.8690e1 4.7544e-2 2.6765e4 -2.5301e1 -2.6498e6 +# Range 0-350 + -Vm 285.6 +# Extrapol supcrt92 +# Ref HDN+78 + +Si + Si + O2 = SiO2 + log_k 148.9059 + -delta_H -865.565 kJ/mol +# deltafH 0 kJ/mol + -analytic -5.7245e2 -7.6302e-2 8.3516e4 2.0045e2 -2.8494e6 +# Range 0-300 + -Vm 12.056 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Siderite + FeCO3 + H+ = Fe+2 + HCO3- + log_k -0.1920 + -delta_H -32.5306 kJ/mol +# deltafH -179.173 kcal/mol + -analytic -1.5990e2 -4.9361e-2 5.4947e3 6.3032e1 8.5787e1 +# Range 0-350 + -Vm 29.378 +# Extrapol supcrt92 +# Ref HDN+78 + +Sillimanite + Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O + log_k 16.3080 + -delta_H -238.442 kJ/mol +# deltafH -615.099 kcal/mol + -analytic -7.1610e1 -3.2196e-2 1.2493e4 2.2449e1 1.9496e2 +# Range 0-350 + -Vm 49.9 +# Extrapol supcrt92 +# Ref HDN+78 + +SiO2(am) + SiO2 = SiO2 + log_k -2.7136 + -delta_H 20.0539 kJ/mol +# deltafH -214.568 kcal/mol + -analytic 1.2109 7.0767e-3 2.3634e3 -3.4449 -4.8591e5 +# Range 0-325 + -Vm 29 +# Extrapol supcrt92 +# Ref HDN+78 + +Sm + Sm + 2 H+ + 0.5 O2 = H2O + Sm+2 + log_k 133.1614 + -delta_H -783.944 kJ/mol +# deltafH 0 kJ/mol + -analytic -7.1599e1 -2.0083e-2 4.2693e4 2.7291e1 6.6621e2 +# Range 0-300 + -Vm 19.98 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Smectite-high-Fe-Mg + Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 + 8 H+ = 0.025 Ca+2 + 0.1 Na+ + 0.2 Fe+3 + 0.2 K+ + 0.5 Fe+2 + 1.15 Mg+2 + 1.25 Al+3 + 3.5 SiO2 + 5 H2O + log_k 17.4200 + -delta_H -199.841 kJ/mol +# deltafH -1351.39 kcal/mol + -analytic -9.6102 1.2551e-3 1.8157e4 -7.9862 -1.3005e6 +# Range 0-300 + -Vm 139.07 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 78wol + +Smectite-low-Fe-Mg + Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 + 7 H+ = 0.02 Ca+2 + 0.15 Na+ + 0.16 Fe+3 + 0.2 K+ + 0.29 Fe+2 + 0.9 Mg+2 + 1.25 Al+3 + 3.75 SiO2 + 4.5 H2O + log_k 11.0405 + -delta_H -144.774 kJ/mol +# deltafH -1352.12 kcal/mol + -analytic -1.7003e1 6.9848e-3 1.8359e4 -6.8896 -1.6637e6 +# Range 0-300 + -Vm 139.39 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 78wol + +Smithsonite + ZnCO3 + H+ = HCO3- + Zn+2 + log_k 0.4633 + -delta_H -30.5348 kJ/mol +# deltafH -194.26 kcal/mol + -analytic -1.6452e2 -5.0231e-2 5.5925e3 6.5139e1 8.7314e1 +# Range 0-350 + -Vm 28.275 +# Extrapol supcrt92 +# Ref HDN+78 + +Sphaerocobaltite + CoCO3 + H+ = Co+2 + HCO3- + log_k -0.2331 + -delta_H -30.7064 kJ/mol +# deltafH -171.459 kcal/mol + -analytic -1.5709e2 -4.8957e-2 5.3158e3 6.2075e1 8.2995e1 +# Range 0-300 + -Vm 28.8 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 84sve + +Sphalerite + ZnS + H+ = HS- + Zn+2 + log_k -11.4400 + -delta_H 35.5222 kJ/mol +# deltafH -49 kcal/mol + -analytic -1.5497e2 -4.8953e-2 1.7850e3 6.1472e1 2.7899e1 +# Range 0-350 + -Vm 23.83 +# Extrapol supcrt92 +# Ref HDN+78 + +Spinel + Al2MgO4 + 8 H+ = Mg+2 + 2 Al+3 + 4 H2O + log_k 37.6295 + -delta_H -398.108 kJ/mol +# deltafH -546.847 kcal/mol + -analytic -3.3895e2 -8.3595e-2 2.9251e4 1.2260e2 4.5654e2 +# Range 0-350 + -Vm 39.71 +# Extrapol supcrt92 +# Ref HDN+78 + +Spinel-Co + Co3O4 + 8 H+ = Co+2 + 2 Co+3 + 4 H2O + log_k -6.4852 + -delta_H -126.415 kJ/mol +# deltafH -891 kJ/mol + -analytic -3.2239e2 -8.0782e-2 1.4635e4 1.1755e2 2.2846e2 +# Range 0-300 + -Vm 39.41 # gfw/density +# Extrapol Cp integration +# Ref WEP+82 + +Spodumene + LiAlSi2O6 + 4 H+ = Al+3 + Li+ + 2 H2O + 2 SiO2 + log_k 6.9972 + -delta_H -89.1817 kJ/mol +# deltafH -3054.75 kJ/mol + -analytic -9.8111 2.1191e-3 9.6920e3 -3.0484 -7.8822e5 +# Range 0-300 + -Vm 58.37 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Stilbite + Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O + 8.72 H+ = 0.006 K+ + 0.136 Na+ + 1.019 Ca+2 + 2.18 Al+3 + 6.82 SiO2 + 11.69 H2O + log_k 1.0545 + -delta_H -83.0019 kJ/mol +# deltafH -11005.7 kJ/mol + -analytic -2.4483e1 3.0987e-2 2.8013e4 -1.5802e1 -3.4491e6 +# Range 0-300 + -Vm 333.50 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 90how/joh + +Strengite + FePO4:2H2O + H+ = Fe+3 + HPO4-2 + 2 H2O + log_k -11.3429 + -delta_H -37.107 kJ/mol +# deltafH -1876.23 kJ/mol + -analytic -2.7752e2 -9.4014e-2 7.6862e3 1.0846e2 1.2002e2 +# Range 0-300 + -Vm 65.10 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Sylvite + KCl = Cl- + K+ + log_k 0.8459 + -delta_H 17.4347 kJ/mol +# deltafH -104.37 kcal/mol + -analytic -8.1204e1 -3.3074e-2 8.2819e2 3.6014e1 1.2947e1 +# Range 0-350 + -Vm 37.524 +# Extrapol supcrt92 +# Ref HDN+78 + +Talc + Mg3Si4O10(OH)2 + 6 H+ = 3 Mg+2 + 4 H2O + 4 SiO2 + log_k 21.1383 + -delta_H -148.737 kJ/mol +# deltafH -1410.92 kcal/mol + -analytic 1.1164e1 2.4724e-2 1.9810e4 -1.7568e1 -1.8241e6 +# Range 0-350 + -Vm 136.25 +# Extrapol supcrt92 +# Ref HDN+78, Wilson+06 match + +Tarapacaite + K2CrO4 = CrO4-2 + 2 K+ + log_k -0.4037 + -delta_H 17.8238 kJ/mol +# deltafH -335.4 kcal/mol + -analytic 2.7953e1 -1.0863e-2 -2.7589e3 -6.4154e0 -4.6859e1 +# Range 0-200 + -Vm 70.87 # Webmineral.com +# Extrapol Constant H approx +# Ref 76del/hal + +Tenorite + CuO + 2 H+ = Cu+2 + H2O + log_k 7.6560 + -delta_H -64.5047 kJ/mol +# deltafH -37.2 kcal/mol + -analytic -8.9899e1 -1.8886e-2 6.0346e3 3.3517e1 9.4191e1 +# Range 0-350 + -Vm 12.22 +# Extrapol supcrt92 +# Ref HDN+78 + +Tephroite + Mn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mn+2 + log_k 23.0781 + -delta_H -160.1 kJ/mol +# deltafH -1730.47 kJ/mol + -analytic -3.2440e1 -1.1023e-2 8.8910e3 1.1691e1 1.3875e2 +# Range 0-300 + -Vm 47.52 # Webmineral.com +# Extrapol Cp integration +# Ref WEP+82 + +Th + Th + 4 H+ + O2 = Th+4 + 2 H2O + log_k 209.6028 + -delta_H -1328.56 kJ/mol +# deltafH 0 kJ/mol + -analytic -2.8256e1 -1.1963e-2 6.8870e4 4.2068e0 1.0747e3 +# Range 0-300 + -Vm 19.83 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Th(NO3)4:5H2O + Th(NO3)4:5H2O = Th+4 + 4 NO3- + 5 H2O + log_k 1.7789 + -delta_H -18.1066 kJ/mol +# deltafH -3007.35 kJ/mol + -analytic -1.2480e2 -2.0405e-2 5.1601e3 4.6613e1 8.7669e1 +# Range 0-200 + -Vm 203.62 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Th(SO4)2 + Th(SO4)2 = Th+4 + 2 SO4-2 + log_k -20.3006 + -delta_H -46.1064 kJ/mol +# deltafH -2542.12 kJ/mol + -analytic -8.4525 -3.5442e-2 0 0 -1.1540e5 +# Range 0-200 + -Vm 100.39 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Th2S3 + Th2S3 + 5 H+ + 0.5 O2 = H2O + 2 Th+4 + 3 HS- + log_k 95.2290 + -delta_H -783.243 kJ/mol +# deltafH -1082.89 kJ/mol + -analytic -3.2969e2 -1.1090e-1 4.6877e4 1.2152e2 7.3157e2 +# Range 0-300 + -Vm 71.19 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Th7S12 + Th7S12 + 16 H+ + O2 = 2 H2O + 7 Th+4 + 12 HS- + log_k 204.0740 + -delta_H -1999.4 kJ/mol +# deltafH -4136.58 kJ/mol + -analytic -2.1309e2 -1.4149e-1 9.8550e4 5.2042e1 1.6736e3 +# Range 0-200 + -Vm 248.02 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +ThCl4 + ThCl4 = Th+4 + 4 Cl- + log_k 23.8491 + -delta_H -251.094 kJ/mol +# deltafH -283.519 kcal/mol + -analytic -5.9340 -4.1640e-2 9.8623e3 3.6804 1.6748e2 +# Range 0-200 + -Vm 81.45 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 80lan/her + +ThS2 + ThS2 + 2 H+ = Th+4 + 2 HS- + log_k 10.7872 + -delta_H -175.369 kJ/mol +# deltafH -625.867 kJ/mol + -analytic -3.7691e1 -2.3714e-2 8.4673e3 1.0970e1 1.4380e2 +# Range 0-200 + -Vm 40.57 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Thenardite + Na2SO4 = SO4-2 + 2 Na+ + log_k -0.3091 + -delta_H -2.33394 kJ/mol +# deltafH -1387.87 kJ/mol + -analytic -2.1202e2 -7.1613e-2 5.1083e3 8.7244e1 7.9773e1 +# Range 0-300 + -Vm 53.33 # Marion+05 +# Extrapol Cp integration +# Ref RHF79 + +Thermonatrite + Na2CO3:H2O + H+ = H2O + HCO3- + 2 Na+ + log_k 10.9623 + -delta_H -27.5869 kJ/mol +# deltafH -1428.78 kJ/mol + -analytic -1.4030e2 -3.5263e-2 5.7840e3 5.7528e1 9.0295e1 +# Range 0-300 + -Vm 54.92 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Thorianite + ThO2 + 4 H+ = Th+4 + 2 H2O + log_k 1.8624 + -delta_H -114.296 kJ/mol +# deltafH -1226.4 kJ/mol + -analytic -1.4249e1 -2.4645e-3 4.3110e3 -1.6605e-2 2.1598e5 +# Range 0-300 + -Vm 26.373 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Ti + Ti + 2 H2O + O2 = Ti(OH)4 + log_k 149.2978 +# deltafH 0 kJ/mol + -Vm 10.631 # thermo.com.V8.R6+.tdat +# Ref CWM89 + +Ti2O3 + Ti2O3 + 4 H2O + 0.5 O2 = 2 Ti(OH)4 + log_k 42.9866 +# deltafH -1520.78 kJ/mol + -Vm 32.02 # gfw/density +# Ref WEP+82 + +Ti3O5 + Ti3O5 + 6 H2O + 0.5 O2 = 3 Ti(OH)4 + log_k 34.6557 +# deltafH -2459.24 kJ/mol + -Vm 48.93 # gfw/density +# Ref WEP+82 + +TiB2 + TiB2 + 5 H2O + 2.5 O2 = Ti(OH)4 + 2 B(OH)3 + log_k 312.4194 +# deltafH -323.883 kJ/mol + -Vm 15.37 # gfw/density +# Ref WEP+82 + +TiC + TiC + 3 H2O + 2 O2 = H+ + HCO3- + Ti(OH)4 + log_k 181.8139 +# deltafH -184.346 kJ/mol + -Vm 12.15 # gfw/density +# Ref WEP+82 + +TiCl2 + TiCl2 + 3 H2O + 0.5 O2 = Ti(OH)4 + 2 Cl- + 2 H+ + log_k 70.9386 +# deltafH -514.012 kJ/mol + -Vm 37.95 # gfw/density +# Ref WEP+82 + +TiCl3 + TiCl3 + 3.5 H2O + 0.25 O2 = Ti(OH)4 + 3 Cl- + 3 H+ + log_k 39.3099 +# deltafH -720.775 kJ/mol + -Vm 58.42 # gfw/density +# Ref WEP+82 + +TiN + TiN + 3.5 H2O + 0.25 O2 = NH3 + Ti(OH)4 + log_k 35.2344 +# deltafH -338.304 kJ/mol + -Vm 11.46 # gfw/density +# Ref WEP+82 + +Titanite + CaTiSiO5 + 2 H+ + H2O = Ca+2 + SiO2 + Ti(OH)4 + log_k 719.5839 +# deltafH 0 kcal/mol + -Vm 55.65 +# Ref RHF79 + +Tobermorite-11A + Ca5Si6H11O22.5 + 10 H+ = 5 Ca+2 + 6 SiO2 + 10.5 H2O + log_k 65.6121 + -delta_H -286.861 kJ/mol +# deltafH -2556.42 kcal/mol + -analytic 7.9123e1 3.9150e-2 2.9429e4 -3.9191e1 -2.4122e6 +# Range 0-300 + -Vm 286.81 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Tremolite + Ca2Mg5Si8O22(OH)2 + 14 H+ = 2 Ca+2 + 5 Mg+2 + 8 H2O + 8 SiO2 + log_k 61.2367 + -delta_H -406.404 kJ/mol +# deltafH -2944.04 kcal/mol + -analytic 8.5291e1 4.6337e-2 3.9465e4 -5.4414e1 -3.1913e6 +# Range 0-350 + -Vm 272.92 +# Extrapol supcrt92 +# Ref HDN+78 + +Trevorite + NiFe2O4 + 8 H+ = Ni+2 + 2 Fe+3 + 4 H2O + log_k 9.7876 + -delta_H -215.338 kJ/mol +# deltafH -1081.15 kJ/mol + -analytic -1.4322e2 -2.9429e-2 1.4518e4 4.5698e1 2.4658e2 +# Range 0-200 + -Vm 44.89 # Webmineral.com +# Extrapol Constant H approx +# Ref RHF79 + +Tridymite + SiO2 = SiO2 + log_k -3.8278 + -delta_H 31.3664 kJ/mol +# deltafH -909.065 kJ/mol + -analytic 3.1594e2 6.9315e-2 -1.1358e4 -1.2219e2 -1.9299e2 +# Range 0-200 + -Vm 26.12 # Webmineral.com +# Extrapol Constant H approx +# Ref WEP+82 + +Troilite + FeS + H+ = Fe+2 + HS- + log_k -3.8184 + -delta_H -7.3296 kJ/mol +# deltafH -101.036 kJ/mol + -analytic -1.6146e2 -5.3170e-2 4.0461e3 6.4620e1 6.3183e1 +# Range 0-300 + -Vm 19.07 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +U + U + 2 H+ + 1.5 O2 = H2O + UO2+2 + log_k 212.7800 + -delta_H -1286.64 kJ/mol +# deltafH 0 kJ/mol + -analytic -2.4912e2 -4.7104e-2 8.1115e4 8.7008e1 -1.0158e6 +# Range 0-300 + -Vm 12.49 # Webelements.com +# Extrapol Cp integration +# Ref CWM89 + +U2O2Cl5 + U2O2Cl5 = U+4 + UO2+ + 5 Cl- + log_k 19.2752 + -delta_H -254.325 kJ/mol +# deltafH -2197.4 kJ/mol + -analytic -4.3945e2 -1.6239e-1 2.1694e4 1.7551e2 3.3865e2 +# Range 0-300 + -Vm 142.48 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +U3S5 + U3S5 + 5 H+ = U+4 + 2 U+3 + 5 HS- + log_k -0.3680 + -delta_H -218.942 kJ/mol +# deltafH -1431 kJ/mol + -analytic -1.1011e2 -6.7959e-2 1.0369e4 3.8481e1 1.7611e2 +# Range 0-200 + -Vm 106.12 # gfw/density +# Extrapol Constant H approx +# Ref 92gre/fug + +UC + UC + 2 H+ + 1.75 O2 = 0.5 H2O + HCO3- + U+3 + log_k 194.8241 + -delta_H -1202.82 kJ/mol +# deltafH -97.9 kJ/mol + -analytic -4.6329e1 -4.4600e-2 6.1417e4 1.9566e1 9.5836e2 +# Range 0-300 + -Vm 18.34 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UCl3 + UCl3 = U+3 + 3 Cl- + log_k 13.0062 + -delta_H -126.639 kJ/mol +# deltafH -863.7 kJ/mol + -analytic -2.6388e2 -1.0241e-1 1.1629e4 1.0846e2 1.8155e2 +# Range 0-300 + -Vm 62.62 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UCl4 + UCl4 = U+4 + 4 Cl- + log_k 21.9769 + -delta_H -240.719 kJ/mol +# deltafH -1018.8 kJ/mol + -analytic -3.6881e2 -1.3618e-1 1.9685e4 1.4763e2 3.0727e2 +# Range 0-300 + -Vm 78.00 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UCl6 + UCl6 + 2 H2O = UO2+2 + 4 H+ + 6 Cl- + log_k 57.5888 + -delta_H -383.301 kJ/mol +# deltafH -1066.5 kJ/mol + -analytic -4.5589e2 -1.9203e-1 2.8029e4 1.9262e2 4.3750e2 +# Range 0-300 + -Vm 125.21 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UH3(beta) + UH3 + 3 H+ + 1.5 O2 = U+3 + 3 H2O + log_k 199.7683 + -delta_H -1201.43 kJ/mol +# deltafH -126.98 kJ/mol + -analytic 5.2870e1 4.2151e-3 6.0167e4 -2.2701e1 1.0217e3 +# Range 0-200 + -Vm 22.01 # gfw/density +# Extrapol Constant H approx +# Ref 92gre/fug + +UN + UN + 3 H+ = NH3 + U+3 + log_k 41.7130 + -delta_H -280.437 kJ/mol +# deltafH -290 kJ/mol + -analytic -1.6393e2 -1.1679e-3 2.8845e3 6.5637e1 3.0122e6 +# Range 0-300 + -Vm 45.85 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UO2(NO3)2 + UO2(NO3)2 = UO2+2 + 2 NO3- + log_k 11.9598 + -delta_H -81.6219 kJ/mol +# deltafH -1351 kJ/mol + -analytic -1.2216e1 -1.1261e-2 3.9895e3 5.7166 6.7751e1 +# Range 0-200 + -Vm 140.23 # gfw/density +# Extrapol Constant H approx +# Ref 92gre/fug + +UO2(NO3)2:6H2O + UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 H2O + log_k 2.3189 + -delta_H 19.8482 kJ/mol +# deltafH -3167.5 kJ/mol + -analytic -1.4019e2 -4.3682e-2 2.7842e3 5.9070e1 4.3486e1 +# Range 0-300 + -Vm 178.88 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 92gre/fug + +UO2(OH)2(beta) + UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O + log_k 4.9457 + -delta_H -56.8767 kJ/mol +# deltafH -1533.8 kJ/mol + -analytic -1.7478e1 -1.6806e-3 3.4226e3 4.6260 5.3412e1 +# Range 0-300 + -Vm 51.31 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 92gre/fug + +UO2SO4 + UO2SO4 = SO4-2 + UO2+2 + log_k 1.9681 + -delta_H -83.4616 kJ/mol +# deltafH -1845.14 kJ/mol + -analytic -1.5677e2 -6.5310e-2 6.7411e3 6.2867e1 1.0523e2 +# Range 0-300 + -Vm 111.61 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UO2SO4:3H2O + UO2SO4:3H2O = SO4-2 + UO2+2 + 3 H2O + log_k -1.4028 + -delta_H -34.6176 kJ/mol +# deltafH -2751.5 kJ/mol + -analytic -5.0134e1 -1.0321e-2 3.0505e3 1.6799e1 5.1818e1 +# Range 0-200 + -Vm 108.34 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 92gre/fug + +UO3(beta) + UO3 + 2 H+ = H2O + UO2+2 + log_k 8.3095 + -delta_H -84.5383 kJ/mol +# deltafH -1220.3 kJ/mol + -analytic -1.2298e1 -1.7800e-3 4.5621e3 2.3593 7.1191e1 +# Range 0-300 + -Vm 34.46 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 92gre/fug + +Uraninite + UO2 + 4 H+ = U+4 + 2 H2O + log_k -4.8372 + -delta_H -77.8767 kJ/mol +# deltafH -1085 kJ/mol + -analytic -7.5776e1 -1.0558e-2 5.9677e3 2.1853e1 9.3142e1 +# Range 0-325 + -Vm 24.638 +# Extrapol Cp integration +# Ref CWM89, SSB97 match + +Vaesite + NiS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Ni+2 + 1.75 HS- + log_k -26.7622 + -delta_H 110.443 kJ/mol +# deltafH -32.067 kcal/mol + -analytic 1.6172e1 -2.2673e-2 -8.2514e3 -3.4392 -1.4013e2 +# Range 0-200 + -Vm 27.697 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 78vau/cra + +Wairakite + CaAl2Si4O10(OH)4 + 8 H+ = Ca+2 + 2 Al+3 + 4 SiO2 + 6 H2O + log_k 18.0762 + -delta_H -237.781 kJ/mol +# deltafH -1579.33 kcal/mol + -analytic -1.7914e1 3.2944e-3 2.2782e4 -9.0981 -1.6934e6 +# Range 0-350 + -Vm 186.87 +# Extrapol supcrt92 +# Ref HDN+78 + +Wollastonite + CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2 + log_k 13.7605 + -delta_H -76.5756 kJ/mol +# deltafH -389.59 kcal/mol + -analytic 3.0931e1 6.7466e-3 5.1749e3 -1.3209e1 -3.4579e5 +# Range 0-350 + -Vm 39.93 +# Extrapol supcrt92 +# Ref HDN+78 + +Wurtzite + ZnS + H+ = HS- + Zn+2 + log_k -9.1406 + -delta_H 22.3426 kJ/mol +# deltafH -45.85 kcal/mol + -analytic -1.5446e2 -4.8874e-2 2.4551e3 6.1278e1 3.8355e1 +# Range 0-350 + -Vm 23.846 +# Extrapol supcrt92 +# Ref HDN+78 + +Wustite + Fe.947O + 2 H+ = 0.106 Fe+3 + 0.841 Fe+2 + H2O + log_k 12.4113 + -delta_H -102.417 kJ/mol +# deltafH -266.265 kJ/mol + -analytic -7.6919e1 -1.8433e-2 7.3823e3 2.8312e1 1.1522e2 +# Range 0-300 + -Vm 12.04 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Xonotlite + Ca6Si6O17(OH)2 + 12 H+ = 6 Ca+2 + 6 SiO2 + 7 H2O + log_k 91.8267 + -delta_H -495.457 kJ/mol +# deltafH -2397.25 kcal/mol + -analytic 1.6080e3 3.7309e-1 -2.2548e4 -6.2716e2 -3.8346e2 +# Range 0-200 + -Vm 264.81 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +Zincite + ZnO + 2 H+ = H2O + Zn+2 + log_k 11.2087 + -delta_H -88.7638 kJ/mol +# deltafH -350.46 kJ/mol + -analytic -8.6681e1 -1.9324e-2 7.1034e3 3.2256e1 1.1087e2 +# Range 0-350 + -Vm 14.338 +# Extrapol supcrt92, Cp integration +# Ref SSW+97, CWM89 match + +Zn + Zn + 2 H+ + 0.5 O2 = H2O + Zn+2 + log_k 68.8035 + -delta_H -433.157 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.4131e1 -2.0009e-2 2.3921e4 2.3702e1 3.7329e2 +# Range 0-300 + -Vm 9.162 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Zn(NO3)2:6H2O + Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O + log_k 3.4102 + -delta_H 24.7577 kJ/mol +# deltafH -2306.8 kJ/mol + -analytic -1.7152e2 -1.6875e-2 5.6291e3 6.5094e1 9.5649e1 +# Range 0-200 + -Vm 144.06 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +Zn(OH)2(beta) + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.9341 + -delta_H -83.2111 kJ/mol +# deltafH -641.851 kJ/mol + -analytic -7.7810e1 -7.8548e-3 7.1994e3 2.7455e1 1.2228e2 +# Range 0-200 + -Vm 32.60 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +Zn(OH)2(epsilon) + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.6625 + -delta_H -81.7811 kJ/mol +# deltafH -643.281 kJ/mol + -analytic -7.7938e1 -7.8767e-3 7.1282e3 2.7496e1 1.2107e2 +# Range 0-200 + -Vm 32.60 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +Zn2SiO4 + Zn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Zn+2 + log_k 13.8695 + -delta_H -119.399 kJ/mol +# deltafH -1636.75 kJ/mol + -analytic 2.0970e2 5.3663e-2 -1.2724e2 -8.5445e1 -2.2336 +# Range 0-200 + -Vm 55.03 # Webmineral.com +# Extrapol Constant H approx +# Ref WEP+82 + +ZnCl2 + ZnCl2 = Zn+2 + 2 Cl- + log_k 7.0880 + -delta_H -72.4548 kJ/mol +# deltafH -415.09 kJ/mol + -analytic -1.6157e1 -2.5405e-2 2.6505e3 8.8584 4.5015e1 +# Range 0-200 + -Vm 46.84 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +ZnCr2O4 + ZnCr2O4 + 8 H+ = Zn+2 + 2 Cr+3 + 4 H2O + log_k 7.9161 + -delta_H -221.953 kJ/mol +# deltafH -370.88 kcal/mol + -analytic -1.7603e2 -1.0217e-2 1.7414e4 5.1966e1 2.9577e2 +# Range 0-200 + -Vm 44.03 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 76del/hal + +ZnSO4 + ZnSO4 = SO4-2 + Zn+2 + log_k 3.5452 + -delta_H -80.132 kJ/mol +# deltafH -982.855 kJ/mol + -analytic 6.9905 -1.8046e-2 2.2566e3 -2.2819 3.8318e1 +# Range 0-200 + -Vm 45.61 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +ZnSO4:6H2O + ZnSO4:6H2O = SO4-2 + Zn+2 + 6 H2O + log_k -1.6846 + -delta_H -0.412008 kJ/mol +# deltafH -2777.61 kJ/mol + -analytic -1.4506e2 -1.8736e-2 5.2179e3 5.3121e1 8.8657e1 +# Range 0-200 + -Vm 130.08 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +Zoisite + Ca2Al3(SiO4)3OH + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O + log_k 43.3017 + -delta_H -458.131 kJ/mol +# deltafH -1643.69 kcal/mol + -analytic 2.5321 -3.5886e-2 1.9902e4 -6.2443 3.1055e2 +# Range 0-350 + -Vm 135.9 +# Extrapol supcrt92 +# Ref HDN+78 differ by 2.5 log K at 0C, 0.6 log K at 350C + +#---------- +# 15 gases +#---------- + +C2H4(g) + C2H4 = C2H4 + log_k -2.323631 + -delta_H -3.930 kcal/mol + -analytic -14.5616 0.0176 2192.2 0 0 -3.8657e-6 +# Range 0-350 + -T_c 283 # K + -P_c 50.53 + -Omega 0.085 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref Sho93 + +C2H6(g) + C2H6 = C2H6 + log_k -2.93276 + -delta_H -4.509 kcal/mol + -analytic -23.1154 0.0354 3289.1 0 0 -1.5637e-5 +# Range 0-350 + -T_c 305 # K + -P_c 48.16 + -Omega 0.100 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref HOK+98 + +C3H8(g) + C3H8 = C3H8 + log_k -2.876 + -analytic 1.885 -2.55e-2 0 0 0 3.20e-5 # Not the best +# Range 0-350 + -T_c 369.522 # K + -P_c 42.4924 + -Omega 0.152 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref HOK+98 + +CH4(g) + CH4 = CH4 + log_k -2.8502 + -delta_H -13.0959 kJ/mol +# deltafH -17.88 kcal/mol + -analytic -24.027 4.7146e-3 372.27 6.4264 2.3362e5 +# Range 0-350 + -T_c 190.6 # K + -P_c 45.40 + -Omega 0.008 # phreeqc.dat +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +CO(g) + CO = CO + log_k -3.0068 + -delta_H -10.4349 kJ/mol +# deltafH -26.416 kcal/mol + -analytic -8.0849 9.2114e-3 0 0 2.0813e5 +# Range 0-350 + -T_c 133 # K + -P_c 34.54 + -Omega 0.049 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref Sho93 + +CO2(g) + CO2 + H2O = H+ + HCO3- + log_k -7.8136 + -delta_H -10.5855 kJ/mol +# deltafH -94.051 kcal/mol + -analytic -8.5938e1 -3.0431e-2 2.0702e3 3.2427e1 3.2328e1 +# Range 0-350 + -T_c 304.25 # K + -P_c 72.83 # atm, 7.38 MPa, http://webbook.nist.gov/cgi/cbook.cgi?ID=C124389&Units=SI&Mask=4#Thermo-Phase + -Omega 0.225 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +H2(g) + H2 = H2 + log_k -3.1050 + -delta_H -4.184 kJ/mol +# deltafH 0 kcal/mol + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 +# Range 0-350 + -T_c 33.2 # K + -P_c 12.80 + -Omega 0.225 # phreeqc.dat +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +H2O(g) + H2O = H2O + log_k 1.5854 + -delta_H -43.4383 kJ/mol +# deltafH -57.935 kcal/mol + -analytic -1.4782e1 1.0752e-3 2.7519e3 2.7548 4.2945e1 +# Range 0-350 + -T_c 647.3 # K + -P_c 218.31 + -Omega 0.344 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref Joh90 + +H2S(g) + H2S = H+ + HS- + log_k -7.9759 + -delta_H 4.5229 kJ/mol +# deltafH -4.931 kcal/mol + -analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56 +# Range 0-350 + -T_c 373.2 # K + -P_c 88.20 + -Omega 0.1 +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +N2(g) + N2 = N2 + log_k -3.1864 + -delta_H -10.4391 kJ/mol +# deltafH 0 kcal/mol + -analytic -58.453 1.818e-3 3199 17.909 -27460 # phreeqc.dat +# Range 0-350 + -T_c 126.2 # K + -P_c 33.50 + -Omega 0.039 +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +NH3(g) + NH3 = NH3 + log_k 1.7966 + -delta_H -35.2251 kJ/mol +# deltafH -11.021 kcal/mol + -analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192 +# Range 0-350 + -T_c 405.6 # K + -P_c 111.3 + -Omega 0.25 +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +NO(g) + NO + 0.5 H2O + 0.25 O2 = H+ + NO2- + log_k 0.7554 + -delta_H -48.8884 kJ/mol +# deltafH 90.241 kJ/mol + -analytic 8.2147 -1.2708e-1 -6.0593e3 2.0504e1 -9.4551e1 +# Range 0-300 + -T_c 180 # K + -P_c 64.64 + -Omega 0.607 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92, Cp integration +# Ref AS01, WEP+82 differ by 0.2 log K at 0C, 17 log K at 350C !! flag + +NO2(g) + NO2 + 0.5 H2O + 0.25 O2 = H+ + NO3- + log_k 8.3673 + -delta_H -94.0124 kJ/mol +# deltafH 33.154 kJ/mol + -analytic 9.4389e1 -2.7511e-1 -1.6783e4 2.1127e1 -2.6191e2 +# Range 0-300 + -T_c 431 # K + -P_c 99.67 + -Omega 0 # Not found +# Extrapol Cp integration +# Ref WEP+82 + +O2(g) + O2 = O2 + log_k -2.8983 + -delta_H -12.1336 kJ/mol +# deltafH 0 kcal/mol + -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 +# Range 0-300 + -T_c 154.6 # K phreeqc.dat + -P_c 49.80 # phreeqc.dat + -Omega 0.021 # phreeqc.dat +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +SO2(g) + SO2 = SO2 + log_k 0.1700 + -delta_H 0 +# deltafH 0 kcal/mol + -analytic -2.0205e1 2.8861e-3 1.4862e3 5.2958 1.2721e5 +# Range 0-300 + -T_c 430 # K + -P_c 77.67 + -Omega 0.251 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 # Ref WEP+82, Kel60 \ No newline at end of file diff --git a/llnl-organics/llnl_organics.dat b/llnl-organics/llnl_organics.dat index d88d35d9..491b2c57 100644 --- a/llnl-organics/llnl_organics.dat +++ b/llnl-organics/llnl_organics.dat @@ -1,22834 +1,22834 @@ -# $Id: llnl.dat 4023 2010-02-09 21:02:42Z dlpark $ -#Data are from 'thermo.com.V8.R6.230' prepared by Jim Johnson at -#Lawrence Livermore National Laboratory, in Geochemist's Workbench -#format. Converted to Phreeqc format by Greg Anderson with help from -#David Parkhurst. A few organic species have been omitted. - -#Delta H of reaction calculated from Delta H of formations given in -#thermo.com.V8.R6.230 (8 Mar 2000). - -#Note that species have various valid temperature ranges, noted in -#the Range parameter. However, Phreeqc at present makes no use of -#this parameter, so it is the user's responsibility to remain in the -#valid temperature range for all the data used. - -#This version is relatively untested. Kindly send comments or -#corrections to Greg Anderson at greg@geology.utoronto.ca. - -LLNL_AQUEOUS_MODEL_PARAMETERS --temperatures - 0.0100 25.0000 60.0000 100.0000 - 150.0000 200.0000 250.0000 300.0000 -#debye huckel a (adh) --dh_a - 0.4939 0.5114 0.5465 0.5995 - 0.6855 0.7994 0.9593 1.2180 -#debye huckel b (bdh) --dh_b - 0.3253 0.3288 0.3346 0.3421 - 0.3525 0.3639 0.3766 0.3925 --bdot - 0.0374 0.0410 0.0438 0.0460 - 0.0470 0.0470 0.0340 0.0000 -#cco2 (coefficients for the Drummond (1981) polynomial) --co2_coefs - -1.0312 0.0012806 - 255.9 0.4445 - -0.001606 -NAMED_EXPRESSIONS -# -# formation of O2 from H2O -# 2H2O = O2 + 4H+ + 4e- -# - Log_K_O2 - log_k -85.9951 - -delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2 -# Enthalpy of formation: -2.9 kcal/mol - -analytic 38.0229 7.99407E-03 -2.7655e+004 -1.4506e+001 199838.45 -# Range: 0-300 - - -SOLUTION_MASTER_SPECIES - -#element species alk gfw_formula element_gfw - -Acetate CH3COO- 0.0 CH3COO- 59.0252 -Ag Ag+ 0.0 Ag 107.8682 -Ag(1) Ag+ 0 Ag -Ag(2) Ag+2 0 Ag -Al Al+3 0.0 Al 26.9815 -Alkalinity HCO3- 1.0 Ca0.5(CO3)0.5 50.05 -Am Am+3 0.0 Am 243.0000 -Am(+2) Am+2 0.0 Am -Am(+3) Am+3 0.0 Am -Am(+4) Am+4 0.0 Am -Am(+5) AmO2+ 0.0 Am -Am(+6) AmO2+2 0.0 Am -Ar Ar 0.0 Ar 39.948 -As H2AsO4- 0.0 As 74.9216 -As(-3) AsH3 0.0 As -As(+3) H2AsO3- 0.0 As -As(+5) H2AsO4- 0.0 As -Au Au+ 0.0 Au 196.9665 -Au(+1) Au+ 0.0 Au -Au(+3) Au+3 0.0 Au -#B H3BO3 0.0 B 10.811 -B B(OH)3 0.0 B 10.811 -B(3) B(OH)3 0 B -B(-5) BH4- 0 B -Ba Ba+2 0.0 Ba 137.3270 -Be Be+2 0.0 Be 9.0122 -Br Br- 0.0 Br 79.904 -Br(-03) Br3- 0 Br -Br(-1) Br- 0 Br -Br(0) Br2 0 Br -Br(1) BrO- 0 Br -Br(5) BrO3- 0 Br -Br(7) BrO4- 0 Br -C(-4) CH4 0.0 CH4 -C(-3) C2H6 0.0 C2H6 -C(-2.667) C3H8 0 C3H8 -C(-2) C2H4 0.0 C2H4 -C(-1.14) C7H8 0 C7H8 -C(-1) C6H6 0 C6H6 -C(-0.667) C6H5OH 0 C6H5OH -C(-.286) C7H6O2 0 C7H6O2 -C HCO3- 1.0 HCO3 12.0110 -C(+1) C3H7COOH 0 C3H7COOH -C(+2) CO 0 C -C(+4) HCO3- 1.0 HCO3 -Ca Ca+2 0.0 Ca 40.078 -Cyanide Cyanide- 1.0 CN 26. -Cd Cd+2 0.0 Cd 112.411 -Ce Ce+3 0.0 Ce 140.115 -Ce(+2) Ce+2 0.0 Ce -Ce(+3) Ce+3 0.0 Ce -Ce(+4) Ce+4 0.0 Ce -Cl Cl- 0.0 Cl 35.4527 -Cl(-1) Cl- 0 Cl -Cl(1) ClO- 0 Cl -Cl(3) ClO2- 0 Cl -Cl(5) ClO3- 0 Cl -Cl(7) ClO4- 0 Cl -Co Co+2 0.0 Co 58.9332 -Co(+2) Co+2 0.0 Co -Co(+3) Co+3 0.0 Co -Cr CrO4-2 0.0 CrO4-2 51.9961 -Cr(+2) Cr+2 0.0 Cr -Cr(+3) Cr+3 0.0 Cr -Cr(+5) CrO4-3 0.0 Cr -Cr(+6) CrO4-2 0.0 Cr -Cs Cs+ 0.0 Cs 132.9054 -Cu Cu+2 0.0 Cu 63.546 -Cu(+1) Cu+1 0.0 Cu -Cu(+2) Cu+2 0.0 Cu -Dy Dy+3 0.0 Dy 162.50 -Dy(+2) Dy+2 0.0 Dy -Dy(+3) Dy+3 0.0 Dy -E e- 0.0 0.0 0.0 -Er Er+3 0.0 Er 167.26 -Er(+2) Er+2 0.0 Er -Er(+3) Er+3 0.0 Er -#Ethylene C2H4 0.0 C2H4 28.0536 -Eu Eu+3 0.0 Eu 151.965 -Eu(+2) Eu+2 0.0 Eu -Eu(+3) Eu+3 0.0 Eu -F F- 0.0 F 18.9984 -Fe Fe+2 0.0 Fe 55.847 -Fe(+2) Fe+2 0.0 Fe -Fe(+3) Fe+3 -2.0 Fe -Ga Ga+3 0.0 Ga 69.723 -Gd Gd+3 0.0 Gd 157.25 -Gd(+2) Gd+2 0.0 Gd -Gd(+3) Gd+3 0.0 Gd -H H+ -1. H 1.0079 -H(0) H2 0.0 H -H(+1) H+ -1. 0.0 -He He 0.0 He 4.0026 -He(0) He 0.0 He -Hf Hf+4 0.0 Hf 178.49 -Hg Hg+2 0.0 Hg 200.59 -Hg(+1) Hg2+2 0.0 Hg -Hg(+2) Hg+2 0.0 Hg -Ho Ho+3 0.0 Ho 164.9303 -Ho(+2) Ho+2 0.0 Ho -Ho(+3) Ho+3 0.0 Ho -I I- 0.0 I 126.9045 -I(-03) I3- 0 I -I(-1) I- 0.0 I -I(+1) IO- 0.0 I -I(+5) IO3- 0.0 I -I(+7) IO4- 0.0 I -In In+3 0.0 In 114.82 -K K+ 0.0 K 39.0983 -Kr Kr 0.0 Kr 83.80 -Kr(0) Kr 0.0 Kr -La La+3 0.0 La 138.9055 -La(2) La+2 0 La -La(3) La+3 0 La -Li Li+ 0.0 Li 6.9410 -Lu Lu+3 0.0 Lu 174.967 -Mg Mg+2 0.0 Mg 24.305 -Mn Mn+2 0.0 Mn 54.938 -Mn(+2) Mn+2 0.0 Mn -Mn(+3) Mn+3 0.0 Mn -Mn(+6) MnO4-2 0 Mn -Mn(+7) MnO4- 0 Mn -Mo MoO4-2 0.0 Mo 95.94 -N NH3 1.0 N 14.0067 -N(-3) NH3 1.0 N -N(-03) N3- 0.0 N -N(0) N2 0.0 N -N(+3) NO2- 0.0 N -N(+5) NO3- 0.0 N -Na Na+ 0.0 Na 22.9898 -Nd Nd+3 0.0 Nd 144.24 -Nd(+2) Nd+2 0.0 Nd -Nd(+3) Nd+3 0.0 Nd -Ne Ne 0.0 Ne 20.1797 -#Ne(0) Ne 0.0 Ne -Ni Ni+2 0.0 Ni 58.69 -Np Np+4 0.0 Np 237.048 -Np(+3) Np+3 0.0 Np -Np(+4) Np+4 0.0 Np -Np(+5) NpO2+ 0.0 Np -Np(+6) NpO2+2 0.0 Np -O H2O 0.0 O 15.994 -O(-2) H2O 0.0 0.0 -O(0) O2 0.0 O -O_phthalate O_phthalate-2 0 1 1 -P HPO4-2 2.0 P 30.9738 -P(-3) PH4+ 0 P -P(5) HPO4-2 2.0 P -Pb Pb+2 0.0 Pb 207.20 -Pb(+2) Pb+2 0.0 Pb -Pb(+4) Pb+4 0.0 Pb -Pd Pd+2 0.0 Pd 106.42 -Pm Pm+3 0.0 Pm 147.00 -Pm(+2) Pm+2 0.0 Pm -Pm(+3) Pm+3 0.0 Pm -Pr Pr+3 0.0 Pr 140.9076 -Pr(+2) Pr+2 0.0 Pr -Pr(+3) Pr+3 0.0 Pr -Pu Pu+4 0.0 Pu 244.00 -Pu(+3) Pu+3 0.0 Pu -Pu(+4) Pu+4 0.0 Pu -Pu(+5) PuO2+ 0.0 Pu -Pu(+6) PuO2+2 0.0 Pu -Ra Ra+2 0.0 Ra 226.025 -Rb Rb+ 0.0 Rb 85.4678 -Re ReO4- 0.0 Re 186.207 -Rn Rn 0.0 Rn 222.00 -Ru RuO4-2 0.0 Ru 101.07 -Ru(+2) Ru+2 0.0 Ru -Ru(+3) Ru+3 0.0 Ru -Ru(+4) Ru(OH)2+2 0.0 Ru -Ru(+6) RuO4-2 0.0 Ru -Ru(+7) RuO4- 0.0 Ru -Ru(+8) RuO4 0.0 Ru -S SO4-2 0.0 SO4 32.066 -S(-2) HS- 1.0 S -S(+2) S2O3-2 0.0 S -S(+3) S2O4-2 0.0 S -S(+4) SO3-2 0.0 S -S(+5) S2O5-2 0.0 S -S(+6) SO4-2 0.0 SO4 -S(+7) S2O8-2 0.0 S -S(+8) HSO5- 0.0 S -Sb Sb(OH)3 0.0 Sb 121.75 -Sc Sc+3 0.0 Sc 44.9559 -Se SeO3-2 0.0 Se 78.96 -Se(-2) HSe- 0.0 Se -Se(+4) SeO3-2 0.0 Se -Se(+6) SeO4-2 0.0 Se -Si SiO2 0.0 SiO2 28.0855 -Sm Sm+3 0.0 Sm 150.36 -Sm(+2) Sm+2 0.0 Sm -Sm(+3) Sm+3 0.0 Sm -Sn Sn+2 0.0 Sn 118.71 -Sn(+2) Sn+2 0.0 Sn -Sn(+4) Sn+4 0.0 Sn -Sr Sr+2 0.0 Sr 87.62 -Tb Tb+3 0.0 Tb 158.9253 -Tb(+2) Tb+2 0.0 Tb -Tb(+3) Tb+3 0.0 Tb -Tc TcO4- 0.0 Tc 98.00 -Tc(+3) Tc+3 0.0 Tc -Tc(+4) TcO+2 0.0 Tc -Tc(+5) TcO4-3 0.0 Tc -Tc(+6) TcO4-2 0.0 Tc -Tc(+7) TcO4- 0.0 Tc -Thiocyanate Thiocyanate- 0.0 SCN 58. -Th Th+4 0.0 Th 232.0381 -Ti Ti(OH)4 0.0 Ti 47.88 -Tl Tl+ 0.0 Tl 204.3833 -Tl(+1) Tl+ 0.0 Tl -Tl(+3) Tl+3 0.0 Tl -Tm Tm+3 0.0 Tm 168.9342 -Tm(+2) Tm+2 0.0 Tm -Tm(+3) Tm+3 0.0 Tm -U UO2+2 0.0 U 238.0289 -U(+3) U+3 0.0 U -U(+4) U+4 0.0 U -U(+5) UO2+ 0.0 U -U(+6) UO2+2 0.0 U -V VO+2 0.0 V 50.9415 -V(+3) V+3 0.0 V -V(+4) VO+2 0.0 V -V(+5) VO2+ 0.0 V -W WO4-2 0.0 W 183.85 -Xe Xe 0.0 Xe 131.29 -Xe(0) Xe 0.0 Xe -Y Y+3 0.0 Y 88.9059 -Yb Yb+3 0.0 Yb 173.04 -Yb(+2) Yb+2 0.0 Yb -Yb(+3) Yb+3 0.0 Yb -Zn Zn+2 0.0 Zn 65.39 -Zr Zr(OH)2+2 0.0 Zr 91.224 - -SOLUTION_SPECIES - -#HAcetate = HAcetate -# -llnl_gamma 3.0000 -# log_k 0 -# -delta_H 0 kJ/mol # Calculated enthalpy of reaction HAcetate -# Enthalpy of formation: -116.1 kcal/mol -CH3COO- = CH3COO- - -llnl_gamma 3.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction CH3COO- -# Enthalpy of formation: -116.374 kcal/mol -Ag+ = Ag+ - -llnl_gamma 2.5000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ag+ -# Enthalpy of formation: 25.275 kcal/mol -Al+3 = Al+3 - -llnl_gamma 9.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Al+3 -# Enthalpy of formation: -128.681 kcal/mol -Am+3 = Am+3 - -llnl_gamma 5.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Am+3 -# Enthalpy of formation: -616.7 kJ/mol -Ar = Ar - -llnl_gamma 3.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ar -# Enthalpy of formation: -2.87 kcal/mol -Au+ = Au+ - -llnl_gamma 4.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Au+ -# Enthalpy of formation: 47.58 kcal/mol -B(OH)3 = B(OH)3 - -llnl_gamma 3.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction B(OH)3 -# Enthalpy of formation: -256.82 kcal/mol -Ba+2 = Ba+2 - -llnl_gamma 5.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ba+2 -# Enthalpy of formation: -128.5 kcal/mol -Be+2 = Be+2 - -llnl_gamma 8.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Be+2 -# Enthalpy of formation: -91.5 kcal/mol -Br- = Br- - -llnl_gamma 3.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Br- -# Enthalpy of formation: -29.04 kcal/mol -Ca+2 = Ca+2 - -llnl_gamma 6.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ca+2 -# Enthalpy of formation: -129.8 kcal/mol -Cd+2 = Cd+2 - -llnl_gamma 5.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cd+2 -# Enthalpy of formation: -18.14 kcal/mol -Ce+3 = Ce+3 - -llnl_gamma 9.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ce+3 -# Enthalpy of formation: -167.4 kcal/mol -Cl- = Cl- - -llnl_gamma 3.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cl- -# Enthalpy of formation: -39.933 kcal/mol -Co+2 = Co+2 - -llnl_gamma 6.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Co+2 -# Enthalpy of formation: -13.9 kcal/mol -CrO4-2 = CrO4-2 - -llnl_gamma 4.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction CrO4-2 -# Enthalpy of formation: -210.6 kcal/mol -Cs+ = Cs+ - -llnl_gamma 2.5000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cs+ -# Enthalpy of formation: -61.67 kcal/mol -Cu+2 = Cu+2 - -llnl_gamma 6.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cu+2 -# Enthalpy of formation: 15.7 kcal/mol -Dy+3 = Dy+3 - -llnl_gamma 5.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Dy+3 -# Enthalpy of formation: -166.5 kcal/mol -e- = e- - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction e- -# Enthalpy of formation: -0 kJ/mol -Er+3 = Er+3 - -llnl_gamma 5.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Er+3 -# Enthalpy of formation: -168.5 kcal/mol -#Ethylene = Ethylene -# -llnl_gamma 3.0000 -# log_k 0 -# -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ethylene -# Enthalpy of formation: 8.57 kcal/mol -Eu+3 = Eu+3 - -llnl_gamma 5.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Eu+3 -# Enthalpy of formation: -144.7 kcal/mol -F- = F- - -llnl_gamma 3.5000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction F- -# Enthalpy of formation: -80.15 kcal/mol -Fe+2 = Fe+2 - -llnl_gamma 6.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Fe+2 -# Enthalpy of formation: -22.05 kcal/mol -Ga+3 = Ga+3 - -llnl_gamma 5.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ga+3 -# Enthalpy of formation: -50.6 kcal/mol -Gd+3 = Gd+3 - -llnl_gamma 5.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Gd+3 -# Enthalpy of formation: -164.2 kcal/mol -H+ = H+ - -llnl_gamma 9.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction H+ -# Enthalpy of formation: -0 kJ/mol -He = He - -llnl_gamma 3.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction He -# Enthalpy of formation: -0.15 kcal/mol -H2AsO4- = H2AsO4- - -llnl_gamma 4.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction H2AsO4- -# Enthalpy of formation: -217.39 kcal/mol -HCO3- = HCO3- - -llnl_gamma 4.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction HCO3- -# Enthalpy of formation: -164.898 kcal/mol -HPO4-2 = HPO4-2 - -llnl_gamma 4.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction HPO4-2 -# Enthalpy of formation: -308.815 kcal/mol -Hf+4 = Hf+4 - log_k 0 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hf+4 -# Enthalpy of formation: -0 kcal/mol -Hg+2 = Hg+2 - -llnl_gamma 5.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Hg+2 -# Enthalpy of formation: 40.67 kcal/mol -Ho+3 = Ho+3 - -llnl_gamma 5.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ho+3 -# Enthalpy of formation: -169 kcal/mol -I- = I- - -llnl_gamma 3.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction I- -# Enthalpy of formation: -13.6 kcal/mol -In+3 = In+3 - -llnl_gamma 9.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction In+3 -# Enthalpy of formation: -25 kcal/mol -K+ = K+ - -llnl_gamma 3.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction K+ -# Enthalpy of formation: -60.27 kcal/mol -Kr = Kr - -llnl_gamma 3.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Kr -# Enthalpy of formation: -3.65 kcal/mol -La+3 = La+3 - -llnl_gamma 9.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction La+3 -# Enthalpy of formation: -169.6 kcal/mol -Li+ = Li+ - -llnl_gamma 6.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Li+ -# Enthalpy of formation: -66.552 kcal/mol -Lu+3 = Lu+3 - -llnl_gamma 5.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Lu+3 -# Enthalpy of formation: -167.9 kcal/mol -Mg+2 = Mg+2 - -llnl_gamma 8.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Mg+2 -# Enthalpy of formation: -111.367 kcal/mol -Mn+2 = Mn+2 - -llnl_gamma 6.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Mn+2 -# Enthalpy of formation: -52.724 kcal/mol -MoO4-2 = MoO4-2 - -llnl_gamma 4.5000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction MoO4-2 -# Enthalpy of formation: -238.5 kcal/mol -NH3 = NH3 - -llnl_gamma 3.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction NH3 -# Enthalpy of formation: -19.44 kcal/mol -Na+ = Na+ - -llnl_gamma 4.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Na+ -# Enthalpy of formation: -57.433 kcal/mol -Nd+3 = Nd+3 - -llnl_gamma 9.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Nd+3 -# Enthalpy of formation: -166.5 kcal/mol -Ne = Ne - -llnl_gamma 3.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ne -# Enthalpy of formation: -0.87 kcal/mol -Ni+2 = Ni+2 - -llnl_gamma 6.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ni+2 -# Enthalpy of formation: -12.9 kcal/mol -Np+4 = Np+4 - -llnl_gamma 5.5000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Np+4 -# Enthalpy of formation: -556.001 kJ/mol -H2O = H2O - -llnl_gamma 3.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction H2O -# Enthalpy of formation: -68.317 kcal/mol -O_phthalate-2 = O_phthalate-2 - -llnl_gamma 4.0000 - log_k 0 - -delta_H 0 # Not possible to calculate enthalpy of reaction O_phthalate-2 -# Enthalpy of formation: -0 kcal/mol -Pb+2 = Pb+2 - -llnl_gamma 4.5000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pb+2 -# Enthalpy of formation: 0.22 kcal/mol -Pd+2 = Pd+2 - -llnl_gamma 4.5000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pd+2 -# Enthalpy of formation: 42.08 kcal/mol -Pm+3 = Pm+3 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pm+3 -# Enthalpy of formation: -688 kJ/mol -Pr+3 = Pr+3 - -llnl_gamma 9.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pr+3 -# Enthalpy of formation: -168.8 kcal/mol -Pu+4 = Pu+4 - -llnl_gamma 5.5000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pu+4 -# Enthalpy of formation: -535.893 kJ/mol -Ra+2 = Ra+2 - -llnl_gamma 5.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ra+2 -# Enthalpy of formation: -126.1 kcal/mol -Rb+ = Rb+ - -llnl_gamma 2.5000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Rb+ -# Enthalpy of formation: -60.02 kcal/mol -ReO4- = ReO4- - -llnl_gamma 4.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction ReO4- -# Enthalpy of formation: -188.2 kcal/mol -Rn = Rn - -llnl_gamma 3.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Rn -# Enthalpy of formation: -5 kcal/mol -RuO4-2 = RuO4-2 - -llnl_gamma 4.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction RuO4-2 -# Enthalpy of formation: -457.075 kJ/mol -SO4-2 = SO4-2 - -llnl_gamma 4.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction SO4-2 -# Enthalpy of formation: -217.4 kcal/mol -Sb(OH)3 = Sb(OH)3 - -llnl_gamma 3.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sb(OH)3 -# Enthalpy of formation: -773.789 kJ/mol -Sc+3 = Sc+3 - -llnl_gamma 9.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sc+3 -# Enthalpy of formation: -146.8 kcal/mol -SeO3-2 = SeO3-2 - -llnl_gamma 4.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction SeO3-2 -# Enthalpy of formation: -121.7 kcal/mol -SiO2 = SiO2 - -llnl_gamma 3.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction SiO2 -# Enthalpy of formation: -209.775 kcal/mol -Sm+3 = Sm+3 - -llnl_gamma 9.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sm+3 -# Enthalpy of formation: -165.2 kcal/mol -Sn+2 = Sn+2 - -llnl_gamma 6.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sn+2 -# Enthalpy of formation: -2.1 kcal/mol -Sr+2 = Sr+2 - -llnl_gamma 5.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sr+2 -# Enthalpy of formation: -131.67 kcal/mol -Tb+3 = Tb+3 - -llnl_gamma 5.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tb+3 -# Enthalpy of formation: -166.9 kcal/mol -TcO4- = TcO4- - -llnl_gamma 4.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction TcO4- -# Enthalpy of formation: -716.269 kJ/mol -Th+4 = Th+4 - -llnl_gamma 11.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Th+4 -# Enthalpy of formation: -183.8 kcal/mol -Ti(OH)4 = Ti(OH)4 - -llnl_gamma 3.0000 - log_k 0 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ti(OH)4 -# Enthalpy of formation: -0 kcal/mol -Tl+ = Tl+ - -llnl_gamma 2.5000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tl+ -# Enthalpy of formation: 1.28 kcal/mol -Tm+3 = Tm+3 - -llnl_gamma 5.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tm+3 -# Enthalpy of formation: -168.5 kcal/mol -UO2+2 = UO2+2 - -llnl_gamma 4.5000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction UO2+2 -# Enthalpy of formation: -1019 kJ/mol -VO+2 = VO+2 - -llnl_gamma 4.5000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction VO+2 -# Enthalpy of formation: -116.3 kcal/mol -WO4-2 = WO4-2 - -llnl_gamma 5.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction WO4-2 -# Enthalpy of formation: -257.1 kcal/mol -Xe = Xe - -llnl_gamma 3.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Xe -# Enthalpy of formation: -4.51 kcal/mol -Y+3 = Y+3 - -llnl_gamma 9.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Y+3 -# Enthalpy of formation: -170.9 kcal/mol -Yb+3 = Yb+3 - -llnl_gamma 5.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Yb+3 -# Enthalpy of formation: -160.3 kcal/mol -Zn+2 = Zn+2 - -llnl_gamma 6.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Zn+2 -# Enthalpy of formation: -36.66 kcal/mol -Zr(OH)2+2 = Zr(OH)2+2 - -llnl_gamma 4.5000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Zr(OH)2+2 -# Enthalpy of formation: -260.717 kcal/mol - -2H2O = O2 + 4H+ + 4e- - -CO2_llnl_gamma - log_k -85.9951 - -delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2 -# Enthalpy of formation: -2.9 kcal/mol - -analytic 38.0229 7.99407E-03 -2.7655e+004 -1.4506e+001 199838.45 -# -Range: 0-300 - - 1.0000 SO4-- + 1.0000 H+ = HS- +2.0000 O2 - -llnl_gamma 3.5 - log_k -138.3169 - -delta_H 869.226 kJ/mol # Calculated enthalpy of reaction HS- -# Enthalpy of formation: -3.85 kcal/mol - -analytic 2.6251e+001 3.9525e-002 -4.5443e+004 -1.1107e+001 3.1843e+005 -# -Range: 0-300 - - .5000 O2 + 2.0000 HS- = S2-- + H2O -#2 HS- = S2-- +2 H+ + 2e- - -llnl_gamma 4.0 - log_k 33.2673 - -delta_H 0 # Not possible to calculate enthalpy of reaction S2-2 -# Enthalpy of formation: -0 kcal/mol - -analytic 0.21730E+02 -0.12307E-02 0.10098E+05 -0.88813E+01 0.15757E+03 - -mass_balance S(-2)2 -# -Range: 0-300 -# -add_logk Log_K_O2 0.5 - -2.0000 H+ + 2.0000 SO3-- = S2O3-- + O2 + H2O - -llnl_gamma 4.0 - log_k -40.2906 - -delta_H 0 # Not possible to calculate enthalpy of reaction S2O3-2 -# Enthalpy of formation: -0 kcal/mol - -analytic 0.77679E+02 0.65761E-01 -0.15438E+05 -0.34651E+02 -0.24092E+03 -# -Range: 0-300 - - 1.0000 H+ + 1.0000 Ag+ + 0.2500 O2 = Ag++ +0.5000 H2O - -llnl_gamma 4.5 - log_k -12.1244 - -delta_H 22.9764 kJ/mol # Calculated enthalpy of reaction Ag+2 -# Enthalpy of formation: 64.2 kcal/mol - -analytic -4.7312e+001 -1.5239e-002 -4.1954e+002 1.6622e+001 -6.5328e+000 -# -Range: 0-300 - - 1.0000 Am+++ + 0.5000 H2O = Am++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -60.3792 - -delta_H 401.953 kJ/mol # Calculated enthalpy of reaction Am+2 -# Enthalpy of formation: -354.633 kJ/mol - -analytic 1.4922e+001 3.5993e-003 -2.0987e+004 -2.4146e+000 -3.2749e+002 -# -Range: 0-300 - - 1.0000 H+ + 1.0000 Am+++ + 0.2500 O2 = Am++++ +0.5000 H2O - -llnl_gamma 5.5 - log_k -22.7073 - -delta_H 70.8142 kJ/mol # Calculated enthalpy of reaction Am+4 -# Enthalpy of formation: -406 kJ/mol - -analytic -1.7460e+001 -2.2336e-003 -3.5139e+003 2.9102e+000 -5.4826e+001 -# -Range: 0-300 - - 1.0000 H2O + 1.0000 Am+++ + 0.5000 O2 = AmO2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -15.384 - -delta_H 104.345 kJ/mol # Calculated enthalpy of reaction AmO2+ -# Enthalpy of formation: -804.26 kJ/mol - -analytic 1.4110e+001 6.9728e-003 -4.2098e+003 -6.0936e+000 -2.1192e+005 -# -Range: 0-300 - - 1.0000 Am+++ + 0.7500 O2 + 0.5000 H2O = AmO2++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -20.862 - -delta_H 117.959 kJ/mol # Calculated enthalpy of reaction AmO2+2 -# Enthalpy of formation: -650.76 kJ/mol - -analytic 5.7163e+001 4.0278e-003 -8.4633e+003 -2.0550e+001 -1.3208e+002 -# -Range: 0-300 - - 1.0000 H2AsO4- + 1.0000 H+ = AsH3 +2.0000 O2 - -llnl_gamma 3.0 - log_k -155.1907 - -delta_H 931.183 kJ/mol # Calculated enthalpy of reaction AsH3 -# Enthalpy of formation: 10.968 kcal/mol - -analytic 2.8310e+002 9.6961e-002 -5.4830e+004 -1.1449e+002 -9.3119e+002 -# -Range: 0-200 - - 2.0000 H+ + 1.0000 Au+ + 0.5000 O2 = Au+++ +1.0000 H2O - -llnl_gamma 5.0 - log_k -4.3506 - -delta_H -73.2911 kJ/mol # Calculated enthalpy of reaction Au+3 -# Enthalpy of formation: 96.93 kcal/mol - -analytic -6.8661e+001 -2.6838e-002 4.4549e+003 2.3178e+001 6.9534e+001 -# -Range: 0-300 - - 1.0000 H2O + 1.0000 B(OH)3 = BH4- +2.0000 O2 +1.0000 H+ - -llnl_gamma 4.0 - log_k -237.1028 - -delta_H 1384.24 kJ/mol # Calculated enthalpy of reaction BH4- -# Enthalpy of formation: 48.131 kJ/mol - -analytic -7.4930e+001 -7.2794e-003 -6.9168e+004 2.9105e+001 -1.0793e+003 -# -Range: 0-300 - - 3.0000 Br- + 2.0000 H+ + 0.5000 O2 = Br3- +1.0000 H2O - -llnl_gamma 4.0 - log_k +7.0696 - -delta_H -45.6767 kJ/mol # Calculated enthalpy of reaction Br3- -# Enthalpy of formation: -31.17 kcal/mol - -analytic 1.4899e+002 6.4017e-002 -3.3831e+002 -6.4596e+001 -5.3232e+000 -# -Range: 0-300 - - 1.0000 Br- + 0.5000 O2 = BrO- - -llnl_gamma 4.0 - log_k -10.9167 - -delta_H 33.4302 kJ/mol # Calculated enthalpy of reaction BrO- -# Enthalpy of formation: -22.5 kcal/mol - -analytic 5.4335e+001 1.9509e-003 -4.2860e+003 -2.0799e+001 -6.6896e+001 -# -Range: 0-300 - - 1.5000 O2 + 1.0000 Br- = BrO3- - -llnl_gamma 3.5 - log_k -17.1443 - -delta_H 72.6342 kJ/mol # Calculated enthalpy of reaction BrO3- -# Enthalpy of formation: -16.03 kcal/mol - -analytic 3.7156e+001 -4.7855e-003 -4.6208e+003 -1.4136e+001 -2.1385e+005 -# -Range: 0-300 - - 2.0000 O2 + 1.0000 Br- = BrO4- - -llnl_gamma 4.0 - log_k -33.104 - -delta_H 158.741 kJ/mol # Calculated enthalpy of reaction BrO4- -# Enthalpy of formation: 3.1 kcal/mol - -analytic 8.1393e+001 -2.3409e-003 -1.2290e+004 -2.9336e+001 -1.9180e+002 -# -Range: 0-300 - -# 1.0000 NH3 + 1.0000 HCO3- = CN- +2.0000 H2O +0.5000 O2 -# -llnl_gamma 3.0 -# log_k -56.0505 -# -delta_H 344.151 kJ/mol # Calculated enthalpy of reaction CN- -# # Enthalpy of formation: 36 kcal/mol -# -analytic -1.1174e+001 3.8167e-003 -1.7063e+004 4.5349e+000 -2.6625e+002 -# # -Range: 0-300 - -Cyanide- = Cyanide- - log_k 0 - - H+ + HCO3- + H2O = CH4 + 2.0000 O2 - -llnl_gamma 3.0 - log_k -144.1412 - -delta_H 863.599 kJ/mol # Calculated enthalpy of reaction CH4 -# Enthalpy of formation: -21.01 kcal/mol - -analytic -0.41698E+02 0.36584E-01 -0.40675E+05 0.93479E+01 -0.63468E+03 -# -Range: 0-300 - - 2.0000 H+ + 2.0000 HCO3- + H2O = C2H6 + 3.5000 O2 - -llnl_gamma 3.0 - log_k -228.6072 - -delta_H 0 # Not possible to calculate enthalpy of reaction C2H6 -# Enthalpy of formation: -0 kcal/mol - -analytic 0.10777E+02 0.72105E-01 -0.67489E+05 -0.13915E+02 -0.10531E+04 -# -Range: 0-300 - - 2.000 H+ + 2.0000 HCO3- = C2H4 + 3.0000 O2 - -llnl_gamma 3.0 - log_k -254.5034 - -delta_H 1446.6 kJ/mol # Calculated enthalpy of reaction C2H4 -# Enthalpy of formation: 24.65 kcal/mol - -analytic -0.30329E+02 0.71187E-01 -0.73140E+05 0.00000E+00 0.00000E+00 -# -Range: 0-300 - - 1.0000 HCO3- + 1.0000 H+ = CO +1.0000 H2O +0.5000 O2 - -llnl_gamma 3.0 - log_k -41.7002 - -delta_H 277.069 kJ/mol # Calculated enthalpy of reaction CO -# Enthalpy of formation: -28.91 kcal/mol - -analytic 1.0028e+002 4.6877e-002 -1.8062e+004 -4.0263e+001 3.8031e+005 -# -Range: 0-300 - - 1.0000 Ce+++ + 0.5000 H2O = Ce++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -83.6754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+2 -# Enthalpy of formation: -0 kcal/mol - - 1.0000 H+ + 1.0000 Ce+++ + 0.2500 O2 = Ce++++ +0.5000 H2O - -llnl_gamma 5.5 - log_k -7.9154 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+4 -# Enthalpy of formation: -0 kcal/mol - - 1.0000 Cl- + 0.5000 O2 = ClO- - -llnl_gamma 4.0 - log_k -15.1014 - -delta_H 66.0361 kJ/mol # Calculated enthalpy of reaction ClO- -# Enthalpy of formation: -25.6 kcal/mol - -analytic 6.1314e+001 3.4812e-003 -6.0952e+003 -2.3043e+001 -9.5128e+001 -# -Range: 0-300 - - 1.0000 O2 + 1.0000 Cl- = ClO2- - -llnl_gamma 4.0 - log_k -23.108 - -delta_H 112.688 kJ/mol # Calculated enthalpy of reaction ClO2- -# Enthalpy of formation: -15.9 kcal/mol - -analytic 3.3638e+000 -6.1675e-003 -4.9726e+003 -2.0467e+000 -2.5769e+005 -# -Range: 0-300 - - 1.5000 O2 + 1.0000 Cl- = ClO3- - -llnl_gamma 3.5 - log_k -17.2608 - -delta_H 81.3077 kJ/mol # Calculated enthalpy of reaction ClO3- -# Enthalpy of formation: -24.85 kcal/mol - -analytic 2.8852e+001 -4.8281e-003 -4.6779e+003 -1.0772e+001 -2.0783e+005 -# -Range: 0-300 - - 2.0000 O2 + 1.0000 Cl- = ClO4- - -llnl_gamma 3.5 - log_k -15.7091 - -delta_H 62.0194 kJ/mol # Calculated enthalpy of reaction ClO4- -# Enthalpy of formation: -30.91 kcal/mol - -analytic 7.0280e+001 -6.8927e-005 -5.5690e+003 -2.6446e+001 -1.6596e+005 -# -Range: 0-300 - - 1.0000 H+ + 1.0000 Co++ + 0.2500 O2 = Co+++ +0.5000 H2O - -llnl_gamma 5.0 - log_k -11.4845 - -delta_H 10.3198 kJ/mol # Calculated enthalpy of reaction Co+3 -# Enthalpy of formation: 22 kcal/mol - -analytic -2.2827e+001 -1.2222e-002 -7.2117e+002 7.0306e+000 -1.1247e+001 -# -Range: 0-300 - - 4.0000 H+ + 1.0000 CrO4-- = Cr++ +2.0000 H2O +1.0000 O2 - -llnl_gamma 4.5 - log_k -21.6373 - -delta_H 153.829 kJ/mol # Calculated enthalpy of reaction Cr+2 -# Enthalpy of formation: -34.3 kcal/mol - -analytic 6.9003e+001 6.2884e-002 -6.9847e+003 -3.4720e+001 -1.0901e+002 -# -Range: 0-300 - - 5.0000 H+ + 1.0000 CrO4-- = Cr+++ +2.5000 H2O +0.7500 O2 - -llnl_gamma 9.0 - log_k +8.3842 - -delta_H -81.0336 kJ/mol # Calculated enthalpy of reaction Cr+3 -# Enthalpy of formation: -57 kcal/mol - -analytic 5.1963e+001 6.0932e-002 5.4256e+003 -3.2290e+001 8.4645e+001 -# -Range: 0-300 - - 0.5000 H2O + 1.0000 CrO4-- = CrO4--- +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.0 - log_k -19.7709 - -delta_H 0 # Not possible to calculate enthalpy of reaction CrO4-3 -# Enthalpy of formation: -0 kcal/mol - - 1.0000 Cu++ + 0.5000 H2O = Cu+ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.0 - log_k -18.7704 - -delta_H 145.877 kJ/mol # Calculated enthalpy of reaction Cu+ -# Enthalpy of formation: 17.132 kcal/mol - -analytic 3.7909e+001 1.3731e-002 -8.1506e+003 -1.3508e+001 -1.2719e+002 -# -Range: 0-300 - - 1.0000 Dy+++ + 0.5000 H2O = Dy++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -61.0754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy+2 -# Enthalpy of formation: -0 kcal/mol - - 1.0000 Er+++ + 0.5000 H2O = Er++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -70.1754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er+2 -# Enthalpy of formation: -0 kcal/mol - - 1.0000 Eu+++ + 0.5000 H2O = Eu++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -27.5115 - -delta_H 217.708 kJ/mol # Calculated enthalpy of reaction Eu+2 -# Enthalpy of formation: -126.1 kcal/mol - -analytic 3.0300e+001 1.4126e-002 -1.2319e+004 -9.0585e+000 1.5289e+005 -# -Range: 0-300 - - 1.0000 H+ + 1.0000 Fe++ + 0.2500 O2 = Fe+++ +0.5000 H2O - -llnl_gamma 9.0 - log_k +8.4899 - -delta_H -97.209 kJ/mol # Calculated enthalpy of reaction Fe+3 -# Enthalpy of formation: -11.85 kcal/mol - -analytic -1.7808e+001 -1.1753e-002 4.7609e+003 5.5866e+000 7.4295e+001 -# -Range: 0-300 - - 1.0000 Gd+++ + 0.5000 H2O = Gd++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -84.6754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd+2 -# Enthalpy of formation: -0 kcal/mol - - 1.0000 H2O = H2 +0.5000 O2 - -CO2_llnl_gamma - log_k -46.1066 - -delta_H 275.588 kJ/mol # Calculated enthalpy of reaction H2 -# Enthalpy of formation: -1 kcal/mol - -analytic 6.6835e+001 1.7172e-002 -1.8849e+004 -2.4092e+001 4.2501e+005 -# -Range: 0-300 - - 1.0000 H2AsO4- = H2AsO3- +0.5000 O2 - -llnl_gamma 4.0 - log_k -30.5349 - -delta_H 188.698 kJ/mol # Calculated enthalpy of reaction H2AsO3- -# Enthalpy of formation: -170.84 kcal/mol - -analytic 7.4245e+001 1.4885e-002 -1.4218e+004 -2.6403e+001 3.3822e+005 -# -Range: 0-300 - - 1.0000 SO4-- + 1.0000 H+ + 0.5000 O2 = HSO5- - -llnl_gamma 4.0 - log_k -17.2865 - -delta_H 140.038 kJ/mol # Calculated enthalpy of reaction HSO5- -# Enthalpy of formation: -185.38 kcal/mol - -analytic 5.9944e+001 3.0904e-002 -7.7494e+003 -2.4420e+001 -1.2094e+002 -# -Range: 0-300 - - 1.0000 SeO3-- + 1.0000 H+ = HSe- +1.5000 O2 - -llnl_gamma 4.0 - log_k -76.8418 - -delta_H 506.892 kJ/mol # Calculated enthalpy of reaction HSe- -# Enthalpy of formation: 3.8 kcal/mol - -analytic 4.7105e+001 4.3116e-002 -2.6949e+004 -1.9895e+001 2.5305e+005 -# -Range: 0-300 - - 2.0000 Hg++ + 1.0000 H2O = Hg2++ +2.0000 H+ +0.5000 O2 - -llnl_gamma 4.0 - log_k -12.208 - -delta_H 106.261 kJ/mol # Calculated enthalpy of reaction Hg2+2 -# Enthalpy of formation: 39.87 kcal/mol - -analytic 5.5010e+001 1.9050e-002 -4.7967e+003 -2.2952e+001 -7.4864e+001 -# -Range: 0-300 - - 1.0000 Ho+++ + 0.5000 H2O = Ho++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -67.3754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho+2 -# Enthalpy of formation: -0 kcal/mol - - 3.0000 I- + 2.0000 H+ + 0.5000 O2 = I3- +1.0000 H2O - -llnl_gamma 4.0 - log_k +24.7278 - -delta_H -160.528 kJ/mol # Calculated enthalpy of reaction I3- -# Enthalpy of formation: -12.3 kcal/mol - -analytic 1.4788e+002 6.6206e-002 5.7407e+003 -6.5517e+001 8.9535e+001 -# -Range: 0-300 - - 1.0000 I- + 0.5000 O2 = IO- - -llnl_gamma 4.0 - log_k -0.9038 - -delta_H -44.5596 kJ/mol # Calculated enthalpy of reaction IO- -# Enthalpy of formation: -25.7 kcal/mol - -analytic 2.7568e+000 -5.5671e-003 3.2484e+003 -3.9065e+000 -2.8800e+005 -# -Range: 0-300 - - 1.5000 O2 + 1.0000 I- = IO3- - -llnl_gamma 4.0 - log_k +17.6809 - -delta_H -146.231 kJ/mol # Calculated enthalpy of reaction IO3- -# Enthalpy of formation: -52.9 kcal/mol - -analytic -2.2971e+001 -1.3478e-002 9.5977e+003 6.6010e+000 -3.4371e+005 -# -Range: 0-300 - - 2.0000 O2 + 1.0000 I- = IO4- - -llnl_gamma 3.5 - log_k +6.9621 - -delta_H -70.2912 kJ/mol # Calculated enthalpy of reaction IO4- -# Enthalpy of formation: -36.2 kcal/mol - -analytic 2.1232e+001 -7.8107e-003 3.5803e+003 -8.5272e+000 -2.5422e+005 -# -Range: 0-300 - - 1.0000 La+++ + 0.5000 H2O = La++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -72.4754 - -delta_H 0 # Not possible to calculate enthalpy of reaction La+2 -# Enthalpy of formation: -0 kcal/mol - - 1.0000 Mn++ + 1.0000 H+ + 0.2500 O2 = Mn+++ +0.5000 H2O - -llnl_gamma 5.0 - log_k -4.0811 - -delta_H -65.2892 kJ/mol # Calculated enthalpy of reaction Mn+3 -# Enthalpy of formation: -34.895 kcal/mol - -analytic 3.8873e+001 1.7458e-002 2.0757e+003 -2.2274e+001 3.2378e+001 -# -Range: 0-300 - - 2.0000 H2O + 1.0000 O2 + 1.0000 Mn++ = MnO4-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -32.4146 - -delta_H 151.703 kJ/mol # Calculated enthalpy of reaction MnO4-2 -# Enthalpy of formation: -156 kcal/mol - -analytic -1.0407e+001 -4.6464e-002 -1.0515e+004 1.0943e+001 -1.6408e+002 -# -Range: 0-300 - - 2.0000 NH3 + 1.5000 O2 = N2 +3.0000 H2O - -llnl_gamma 3.0 - log_k +116.4609 - -delta_H -687.08 kJ/mol # Calculated enthalpy of reaction N2 -# Enthalpy of formation: -2.495 kcal/mol - -analytic -8.2621e+001 -1.4671e-002 4.0068e+004 2.9090e+001 -2.5924e+005 -# -Range: 0-300 - - 3.0000 NH3 + 2.0000 O2 = N3- +4.0000 H2O +1.0000 H+ - -llnl_gamma 4.0 - log_k +96.9680 - -delta_H -599.935 kJ/mol # Calculated enthalpy of reaction N3- -# Enthalpy of formation: 275.14 kJ/mol - -analytic -9.1080e+001 -4.0817e-002 3.6350e+004 3.4484e+001 -6.2678e+005 -# -Range: 0-300 - - 1.5000 O2 + 1.0000 NH3 = NO2- +1.0000 H+ +1.0000 H2O - -llnl_gamma 3.0 - log_k +46.8653 - -delta_H -290.901 kJ/mol # Calculated enthalpy of reaction NO2- -# Enthalpy of formation: -25 kcal/mol - -analytic -1.7011e+001 -3.3459e-002 1.3999e+004 1.1078e+001 -4.8255e+004 -# -Range: 0-300 - - 2.0000 O2 + 1.0000 NH3 = NO3- +1.0000 H+ +1.0000 H2O - -llnl_gamma 3.0 - log_k +62.1001 - -delta_H -387.045 kJ/mol # Calculated enthalpy of reaction NO3- -# Enthalpy of formation: -49.429 kcal/mol - -analytic -3.9468e+001 -3.9697e-002 2.0614e+004 1.8872e+001 -2.1917e+005 -# -Range: 0-300 - - 1.0000 Nd+++ + 0.5000 H2O = Nd++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -64.3754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd+2 -# Enthalpy of formation: -0 kcal/mol - - 1.0000 Np++++ + 0.5000 H2O = Np+++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 5.0 - log_k -19.0131 - -delta_H 168.787 kJ/mol # Calculated enthalpy of reaction Np+3 -# Enthalpy of formation: -527.1 kJ/mol - -analytic 1.6615e+001 2.4645e-003 -8.9343e+003 -2.5829e+000 -1.3942e+002 -# -Range: 0-300 - - 1.5000 H2O + 1.0000 Np++++ + 0.2500 O2 = NpO2+ +3.0000 H+ - -llnl_gamma 4.0 - log_k +10.5928 - -delta_H 9.80089 kJ/mol # Calculated enthalpy of reaction NpO2+ -# Enthalpy of formation: -977.991 kJ/mol - -analytic 1.2566e+001 7.5467e-003 1.6921e+003 -2.7125e+000 -2.8381e+005 -# -Range: 0-300 - - 1.0000 Np++++ + 1.0000 H2O + 0.5000 O2 = NpO2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k +11.2107 - -delta_H -12.5719 kJ/mol # Calculated enthalpy of reaction NpO2+2 -# Enthalpy of formation: -860.478 kJ/mol - -analytic 2.5510e+001 1.1973e-003 1.2753e+003 -6.7082e+000 -2.0792e+005 -# -Range: 0-300 - - 2.0000 H+ + 1.0000 Pb++ + 0.5000 O2 = Pb++++ +1.0000 H2O - -llnl_gamma 5.5 - log_k -14.1802 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb+4 -# Enthalpy of formation: -0 kcal/mol - - 1.0000 Pm+++ + 0.5000 H2O = Pm++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -65.2754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm+2 -# Enthalpy of formation: -0 kcal/mol - - 1.0000 Pr+++ + 0.5000 H2O = Pr++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -79.9754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr+2 -# Enthalpy of formation: -0 kcal/mol - - 1.0000 Pu++++ + 0.5000 H2O = Pu+++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 5.0 - log_k -4.5071 - -delta_H 84.2268 kJ/mol # Calculated enthalpy of reaction Pu+3 -# Enthalpy of formation: -591.552 kJ/mol - -analytic 2.0655e+001 3.2688e-003 -4.7434e+003 -4.1907e+000 1.2944e+004 -# -Range: 0-300 - - 1.5000 H2O + 1.0000 Pu++++ + 0.2500 O2 = PuO2+ +3.0000 H+ - -llnl_gamma 4.0 - log_k +2.9369 - -delta_H 53.5009 kJ/mol # Calculated enthalpy of reaction PuO2+ -# Enthalpy of formation: -914.183 kJ/mol - -analytic -2.0464e+001 2.8265e-003 1.2131e+003 9.2156e+000 -3.8400e+005 -# -Range: 0-300 - - 1.0000 Pu++++ + 1.0000 H2O + 0.5000 O2 = PuO2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k +8.1273 - -delta_H 6.22013 kJ/mol # Calculated enthalpy of reaction PuO2+2 -# Enthalpy of formation: -821.578 kJ/mol - -analytic 3.5219e+001 2.5202e-003 -2.4760e+002 -1.0120e+001 -1.7569e+005 -# -Range: 0-300 - - 4.0000 H+ + 1.0000 RuO4-- = Ru(OH)2++ +1.0000 H2O +0.5000 O2 - -llnl_gamma 4.5 - log_k +25.2470 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+2 -# Enthalpy of formation: -0 kcal/mol - - 4.0000 H+ + 1.0000 RuO4-- = Ru++ +2.0000 H2O +1.0000 O2 - -llnl_gamma 4.5 - log_k +0.1610 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru+2 -# Enthalpy of formation: -0 kcal/mol - - 5.0000 H+ + 1.0000 RuO4-- = Ru+++ +2.5000 H2O +0.7500 O2 - -llnl_gamma 5.0 - log_k +17.6149 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru+3 -# Enthalpy of formation: -0 kcal/mol - - 2.0000 H+ + 1.0000 RuO4-- + 0.5000 O2 = RuO4 +1.0000 H2O - -llnl_gamma 3.0 - log_k +16.2672 - -delta_H -60.8385 kJ/mol # Calculated enthalpy of reaction RuO4 -# Enthalpy of formation: -238.142 kJ/mol - -analytic 1.9964e+002 6.8286e-002 -1.2020e+003 -8.0706e+001 -2.0481e+001 -# -Range: 0-200 - - 1.0000 RuO4-- + 1.0000 H+ + 0.2500 O2 = RuO4- +0.5000 H2O - -llnl_gamma 4.0 - log_k +11.6024 - -delta_H -16.1998 kJ/mol # Calculated enthalpy of reaction RuO4- -# Enthalpy of formation: -333.389 kJ/mol - -analytic -1.9653e+000 8.8623e-003 1.8588e+003 1.8998e+000 2.9005e+001 -# -Range: 0-300 - - 2.0000 H+ + 2.0000 SO3-- = S2O4-- + .500 O2 + H2O - -llnl_gamma 5.0 -# log_k -25.2075 - log_k -25.2076 - -delta_H 0 # Not possible to calculate enthalpy of reaction S2O4-2 -# Enthalpy of formation: -0 kcal/mol -# -analytic -0.15158E+05 -0.31356E+01 0.47072E+06 0.58544E+04 0.73497E+04 - -analytic -2.3172e2 2.0393e-3 -7.1011e0 8.3239e1 9.4155e-1 -# changed 3/23/04, corrected to supcrt temperature dependence, GMA -# -Range: 0-300 - -# 2.0000 SO3-- + .500 O2 + 2.0000 H+ = S2O6-- + H2O -# H2O = .5 O2 + 2H+ + 2e- -2SO3-- = S2O6-- + 2e- - -llnl_gamma 4.0 - log_k 41.8289 - -delta_H 0 # Not possible to calculate enthalpy of reaction S2O6-2 -# Enthalpy of formation: -0 kcal/mol - -analytic 0.14458E+03 0.61449E-01 0.71877E+04 -0.58657E+02 0.11211E+03 -# -Range: 0-300 - -add_logk Log_K_O2 0.5 - - - 2.0000 SO3-- + 1.500 O2 + 2.0000 H+ = S2O8-- + H2O - -llnl_gamma 4.0 - log_k 70.7489 - -delta_H 0 # Not possible to calculate enthalpy of reaction S2O8-2 -# Enthalpy of formation: -0 kcal/mol - -analytic 0.18394E+03 0.60414E-01 0.13864E+05 -0.71804E+02 0.21628E+03 -# -Range: 0-300 - -O2 + H+ + 3.0000 HS- = S3-- + 2.0000 H2O -# 2H2O = O2 + 4H+ + 4e- -#3HS- = S3-- + 3H+ + 4e- - -llnl_gamma 4.0 - log_k 79.3915 - -delta_H 0 # Not possible to calculate enthalpy of reaction S3-2 -# Enthalpy of formation: -0 kcal/mol - -analytic -0.51626E+02 0.70208E-02 0.31797E+05 0.11927E+02 -0.64249E+06 - -mass_balance S(-2)3 -# -Range: 0-300 -# -add_logk Log_K_O2 1.0 - -# 3.0000 SO3-- + 4.0000 H+ = S3O6-- + .500 O2 + 2.0000 H2O -# .5 O2 + 2H+ + 2e- = H2O -3SO3-- + 6 H+ + 2e- = S3O6-- + 3H2O - -llnl_gamma 4.0 - log_k -6.2316 - -delta_H 0 # Not possible to calculate enthalpy of reaction S3O6-2 -# Enthalpy of formation: -0 kcal/mol - -analytic 0.23664E+03 0.12702E+00 -0.10110E+05 -0.99715E+02 -0.15783E+03 -# -Range: 0-300 - -add_logk Log_K_O2 -0.5 - -1.5000 O2 + 2.0000 H+ + 4.0000 HS- = S4-- + 3.0000 H2O -#4 HS- = S4-- + 4H+ + 6e- - -llnl_gamma 4.0 - log_k 125.2958 - -delta_H 0 # Not possible to calculate enthalpy of reaction S4-2 -# Enthalpy of formation: -0 kcal/mol - -analytic 0.20875E+03 0.58133E-01 0.33278E+05 -0.85833E+02 0.51921E+03 - -mass_balance S(-2)4 -# -Range: 0-300 -# -add_logk Log_K_O2 1.5 - -# 4.0000 SO3-- + 6.0000 H+ = S4O6-- + 1.500 O2 + 3.0000 H2O -4 SO3-- + 12 H+ + 6e- = S4O6-- + 6H2O - -llnl_gamma 4.0 - log_k -38.3859 - -delta_H 0 # Not possible to calculate enthalpy of reaction S4O6-2 -# Enthalpy of formation: -0 kcal/mol - -analytic 0.32239E+03 0.19555E+00 -0.23617E+05 -0.13729E+03 -0.36862E+03 -# -Range: 0-300 - -add_logk Log_K_O2 -1.5 - -2.0000 O2 + 3.0000 H+ + 5.0000 HS- = S5-- + 4.0000 H2O -#5 HS- = S5-- + 5H+ + 8e- - -llnl_gamma 4.0 - log_k 170.9802 - -delta_H 0 # Not possible to calculate enthalpy of reaction S5-2 -# Enthalpy of formation: -0 kcal/mol - -analytic 0.30329E+03 0.88033E-01 0.44739E+05 -0.12471E+03 0.69803E+03 - -mass_balance S(-2)5 -# -Range: 0-300 -# -add_logk Log_K_O2 2 - -# 5.0000 SO3-- + 8.0000 H+ = S5O6-- + 2.5000 O2 + 4.0000 H2O -# 2.5O2 + 10 H+ + 10e- = 5H2O -5SO3-- + 18H+ + 10e- = S5O6-- + 9H2O - -llnl_gamma 4.0 - log_k -99.4206 - -delta_H 0 # Not possible to calculate enthalpy of reaction S5O6-2 -# Enthalpy of formation: -0 kcal/mol - -analytic 0.42074E+03 0.25833E+00 -0.43878E+05 -0.18178E+03 -0.68480E+03 -# -Range: 0-300 - -add_logk Log_K_O2 -2.5 - -# 1.0000 H+ + HCO3- + HS- + NH3 = SCN- + 3.0000 H2O -# -llnl_gamma 3.5 -# log_k 3.0070 -# -delta_H 0 # Not possible to calculate enthalpy of reaction SCN- -## Enthalpy of formation: -0 kcal/mol -# -analytic 0.16539E+03 0.49623E-01 -0.44624E+04 -0.65544E+02 -0.69680E+02 -## -Range: 0-300 - -Thiocyanate- = Thiocyanate- - log_k 0.0 - - 1.0000 SO4-- = SO3-- +0.5000 O2 - -llnl_gamma 4.5 - log_k -46.6244 - -delta_H 267.985 kJ/mol # Calculated enthalpy of reaction SO3-2 -# Enthalpy of formation: -151.9 kcal/mol - -analytic -1.3771e+001 6.5102e-004 -1.3330e+004 4.7164e+000 -2.0800e+002 -# -Range: 0-300 - -1.0000 HSe- = Se-- + 1.0000 H+ - -llnl_gamma 4.0 - log_k -14.9534 - -delta_H 0 # Not possible to calculate enthalpy of reaction Se-2 -# Enthalpy of formation: -0 kcal/mol - -analytic 1.0244e+002 3.1346e-002 -5.4190e+003 -4.3871e+001 -8.4589e+001 -# -Range: 0-300 - - 1.0000 SeO3-- + 0.5000 O2 = SeO4-- - -llnl_gamma 4.0 - log_k +13.9836 - -delta_H -83.8892 kJ/mol # Calculated enthalpy of reaction SeO4-2 -# Enthalpy of formation: -143.2 kcal/mol - -analytic -7.2314e+001 -1.3657e-002 8.6969e+003 2.6182e+001 -3.1897e+005 -# -Range: 0-300 - - 1.0000 Sm+++ + 0.5000 H2O = Sm++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -47.9624 - -delta_H 326.911 kJ/mol # Calculated enthalpy of reaction Sm+2 -# Enthalpy of formation: -120.5 kcal/mol - -analytic -1.0217e+001 7.7548e-003 -1.6285e+004 5.4711e+000 9.1931e+004 -# -Range: 0-300 - - 2.0000 H+ + 1.0000 Sn++ + 0.5000 O2 = Sn++++ +1.0000 H2O - -llnl_gamma 11.0 - log_k +37.7020 - -delta_H -240.739 kJ/mol # Calculated enthalpy of reaction Sn+4 -# Enthalpy of formation: 7.229 kcal/mol - -analytic 3.2053e+001 -9.2307e-003 1.0378e+004 -1.0666e+001 1.6193e+002 -# -Range: 0-300 - - 1.0000 Tb+++ + 0.5000 H2O = Tb++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -78.7754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb+2 -# Enthalpy of formation: -0 kcal/mol - - 4.0000 H+ + 1.0000 TcO4- = Tc+++ +2.0000 H2O +1.0000 O2 - -llnl_gamma 5.0 - log_k -47.614 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tc+3 -# Enthalpy of formation: -0 kcal/mol - - 3.0000 H+ + 1.0000 TcO4- = TcO++ +1.5000 H2O +0.7500 O2 - -llnl_gamma 4.5 - log_k -31.5059 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcO+2 -# Enthalpy of formation: -0 kcal/mol - - 1.0000 TcO4- + 0.5000 H2O = TcO4-- +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.0 - log_k -31.8197 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-2 -# Enthalpy of formation: -0 kcal/mol - - 1.0000 TcO4- + 1.0000 H2O = TcO4--- +2.0000 H+ +0.5000 O2 - -llnl_gamma 4.0 - log_k -63.2889 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-3 -# Enthalpy of formation: -0 kcal/mol - - 2.0000 H+ + 1.0000 Tl+ + 0.5000 O2 = Tl+++ +1.0000 H2O - -llnl_gamma 5.0 - log_k -0.2751 - -delta_H -88.479 kJ/mol # Calculated enthalpy of reaction Tl+3 -# Enthalpy of formation: 47 kcal/mol - -analytic -6.7978e+001 -2.6430e-002 5.3106e+003 2.3340e+001 8.2887e+001 -# -Range: 0-300 - - 1.0000 Tm+++ + 0.5000 H2O = Tm++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -58.3754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm+2 -# Enthalpy of formation: -0 kcal/mol - - 1.0000 UO2++ + 1.0000 H+ = U+++ +0.7500 O2 +0.5000 H2O - -llnl_gamma 5.0 - log_k -64.8028 - -delta_H 377.881 kJ/mol # Calculated enthalpy of reaction U+3 -# Enthalpy of formation: -489.1 kJ/mol - -analytic 2.5133e+001 6.4088e-003 -2.2542e+004 -8.1423e+000 3.4793e+005 -# -Range: 0-300 - - 2.0000 H+ + 1.0000 UO2++ = U++++ +1.0000 H2O +0.5000 O2 - -llnl_gamma 5.5 - log_k -33.9491 - -delta_H 135.895 kJ/mol # Calculated enthalpy of reaction U+4 -# Enthalpy of formation: -591.2 kJ/mol - -analytic 4.4837e+001 1.0129e-002 -1.1787e+004 -1.9194e+001 4.6436e+005 -# -Range: 0-300 - - 1.0000 UO2++ + 0.5000 H2O = UO2+ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.0 - log_k -20.0169 - -delta_H 133.759 kJ/mol # Calculated enthalpy of reaction UO2+ -# Enthalpy of formation: -1025.13 kJ/mol - -analytic 8.0480e+000 9.5845e-003 -6.5994e+003 -3.5515e+000 -1.0298e+002 -# -Range: 0-300 - - 1.0000 VO++ + 1.0000 H+ = V+++ +0.5000 H2O +0.2500 O2 - -llnl_gamma 5.0 - log_k -15.7191 - -delta_H 79.6069 kJ/mol # Calculated enthalpy of reaction V+3 -# Enthalpy of formation: -62.39 kcal/mol - -analytic 1.6167e+001 1.1963e-002 -4.2112e+003 -8.6126e+000 -6.5717e+001 -# -Range: 0-300 - - 1.0000 VO++ + 0.5000 H2O + 0.2500 O2 = VO2+ +1.0000 H+ - -llnl_gamma 4.0 - log_k +4.5774 - -delta_H -17.2234 kJ/mol # Calculated enthalpy of reaction VO2+ -# Enthalpy of formation: -155.3 kcal/mol - -analytic 1.9732e+000 5.3936e-003 1.2240e+003 -1.2539e+000 1.9098e+001 -# -Range: 0-300 - - 1.0000 VO2+ + 2.0000 H2O = VO4--- +4.0000 H+ - -llnl_gamma 4.0 - log_k -28.4475 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO4-3 -# Enthalpy of formation: -0 kcal/mol - - 1.0000 Yb+++ + 0.5000 H2O = Yb++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -39.4595 - -delta_H 280.05 kJ/mol # Calculated enthalpy of reaction Yb+2 -# Enthalpy of formation: -126.8 kcal/mol - -analytic 1.0773e+000 9.5995e-003 -1.3833e+004 1.0723e+000 3.1365e+004 -# -Range: 0-300 - - 2.0000 H+ + 1.0000 Zr(OH)2++ = Zr++++ +2.0000 H2O - -llnl_gamma 11.0 - log_k +0.2385 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr+4 -# Enthalpy of formation: -0 kcal/mol - -4.0000 HS- + 4.0000 H+ + 2.0000 Sb(OH)3 + 2.0000 NH3 = (NH4)2Sb2S4 +6.0000 H2O - -llnl_gamma 3.0 - log_k +67.6490 - -delta_H -424.665 kJ/mol # Calculated enthalpy of reaction (NH4)2Sb2S4 -# Enthalpy of formation: -484.321 kJ/mol - -analytic -3.9259e+002 -1.1727e-001 3.2073e+004 1.5667e+002 5.4478e+002 -# -Range: 0-200 - -2.0000 NpO2++ + 2.0000 H2O = (NpO2)2(OH)2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k -6.4 - -delta_H 45.4397 kJ/mol # Calculated enthalpy of reaction (NpO2)2(OH)2+2 -# Enthalpy of formation: -537.092 kcal/mol - -analytic -4.7462e+001 -3.1413e-002 -2.1954e+003 2.3355e+001 -3.7424e+001 -# -Range: 25-150 - -5.0000 H2O + 3.0000 NpO2++ = (NpO2)3(OH)5+ +5.0000 H+ - -llnl_gamma 4.0 - log_k -17.5 - -delta_H 112.322 kJ/mol # Calculated enthalpy of reaction (NpO2)3(OH)5+ -# Enthalpy of formation: -931.717 kcal/mol - -analytic 5.4053e+002 9.1693e-002 -2.4404e+004 -2.0349e+002 -4.1639e+002 -# -Range: 25-150 - -2.0000 PuO2++ + 2.0000 H2O = (PuO2)2(OH)2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k -8.2626 - -delta_H 57.8597 kJ/mol # Calculated enthalpy of reaction (PuO2)2(OH)2+2 -# Enthalpy of formation: -2156.97 kJ/mol - -analytic 6.5448e+001 -1.6194e-003 -5.9542e+003 -2.1522e+001 -9.2929e+001 -# -Range: 0-300 - -5.0000 H2O + 3.0000 PuO2++ = (PuO2)3(OH)5+ +5.0000 H+ - -llnl_gamma 4.0 - log_k -21.655 - -delta_H 139.617 kJ/mol # Calculated enthalpy of reaction (PuO2)3(OH)5+ -# Enthalpy of formation: -3754.31 kJ/mol - -analytic 1.6151e+002 5.8182e-003 -1.4002e+004 -5.5745e+001 -2.1854e+002 -# -Range: 0-300 - -4.0000 H2O + 2.0000 TcO++ = (TcO(OH)2)2 +4.0000 H+ - -llnl_gamma 3.0 - log_k -0.1271 - -delta_H 0 # Not possible to calculate enthalpy of reaction (TcO(OH)2)2 -# Enthalpy of formation: -0 kcal/mol - -12.0000 H2O + 11.0000 UO2++ + 6.0000 HCO3- = (UO2)11(CO3)6(OH)12-2 +18.0000 H+ - -llnl_gamma 4.0 - log_k -25.7347 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)11(CO3)6(OH)12-2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 UO2++ + 2.0000 H2O = (UO2)2(OH)2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k -5.6346 - -delta_H 37.6127 kJ/mol # Calculated enthalpy of reaction (UO2)2(OH)2+2 -# Enthalpy of formation: -2572.06 kJ/mol - -analytic 6.4509e+001 -7.6875e-004 -4.8433e+003 -2.1689e+001 -7.5593e+001 -# -Range: 0-300 - -3.0000 H2O + 2.0000 UO2++ + 1.0000 HCO3- = (UO2)2CO3(OH)3- +4.0000 H+ - -llnl_gamma 4.0 - log_k -11.2229 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2CO3(OH)3- -# Enthalpy of formation: -0 kcal/mol - -2.0000 UO2++ + 1.0000 H2O = (UO2)2OH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -2.7072 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2OH+3 -# Enthalpy of formation: -0 kcal/mol - -6.0000 HCO3- + 3.0000 UO2++ = (UO2)3(CO3)6-6 +6.0000 H+ - -llnl_gamma 4.0 - log_k -8.0601 - -delta_H 25.5204 kJ/mol # Calculated enthalpy of reaction (UO2)3(CO3)6-6 -# Enthalpy of formation: -7171.08 kJ/mol - -analytic 7.4044e+002 2.7299e-001 -1.7614e+004 -3.1149e+002 -2.7507e+002 -# -Range: 0-300 - -4.0000 H2O + 3.0000 UO2++ = (UO2)3(OH)4++ +4.0000 H+ - -llnl_gamma 4.5 - log_k -11.929 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)4+2 -# Enthalpy of formation: -0 kcal/mol - -5.0000 H2O + 3.0000 UO2++ = (UO2)3(OH)5+ +5.0000 H+ - -llnl_gamma 4.0 - log_k -15.5862 - -delta_H 97.1056 kJ/mol # Calculated enthalpy of reaction (UO2)3(OH)5+ -# Enthalpy of formation: -4389.09 kJ/mol - -analytic 1.6004e+002 7.0827e-003 -1.1700e+004 -5.5973e+001 -1.8261e+002 -# -Range: 0-300 - -4.0000 H2O + 3.0000 UO2++ + 1.0000 HCO3- = (UO2)3(OH)5CO2+ +4.0000 H+ - -llnl_gamma 4.0 - log_k -9.6194 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)5CO2+ -# Enthalpy of formation: -0 kcal/mol - -7.0000 H2O + 3.0000 UO2++ = (UO2)3(OH)7- +7.0000 H+ - -llnl_gamma 4.0 - log_k -31.0508 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)7- -# Enthalpy of formation: -0 kcal/mol - -3.0000 UO2++ + 3.0000 H2O + 1.0000 HCO3- = (UO2)3O(OH)2(HCO3)+ +4.0000 H+ - -llnl_gamma 4.0 - log_k -9.7129 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3O(OH)2(HCO3)+ -# Enthalpy of formation: -0 kcal/mol - -7.0000 H2O + 4.0000 UO2++ = (UO2)4(OH)7+ +7.0000 H+ - -llnl_gamma 4.0 - log_k -21.9508 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)4(OH)7+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 VO++ + 2.0000 H2O = (VO)2(OH)2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k -6.67 - -delta_H 0 # Not possible to calculate enthalpy of reaction (VO)2(OH)2+2 -# Enthalpy of formation: -0 kcal/mol - -CH3COO- + H+ = CH3COOH - -llnl_gamma 4.5 - log_k 4.7572 - -delta_H 0 # Not possible to calculate enthalpy of reaction CH3COOH -# Enthalpy of formation: -0 kcal/mol - -analytic 0.96597E+02 0.34535E-01 -0.19753E+04 -0.38593E+02 -0.30850E+02 -# -Range: 0-300 - -H+ + 2.000 HCO3- = CH3COO- + 2.0000 O2 - -llnl_gamma 4.5 - log_k -146.7494 - -delta_H 0 # Not possible to calculate enthalpy of reaction CH3COO- -# Enthalpy of formation: -0 kcal/mol - -analytic -1.3108E+03 -2.3248E-01 -4.5380E+01 4.9843E+02 6.5945E-01 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Ag+ = Ag(CH3COO)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -8.8716 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ag(Acetate)2- -# Enthalpy of formation: -0 kcal/mol - -analytic -2.8207e+002 -5.3713e-002 9.5343e+003 1.0396e+002 1.4886e+002 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 Ag+ = Ag(CO3)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -18.5062 - -delta_H 1.34306 kJ/mol # Calculated enthalpy of reaction Ag(CO3)2-3 -# Enthalpy of formation: -304.2 kcal/mol - -analytic -1.6671e+002 -4.5571e-002 3.7190e+003 6.0341e+001 5.8080e+001 -# -Range: 0-300 - -1.0000 Ag+ + 1.0000 CH3COOH = AgCH3COO +1.0000 H+ - -llnl_gamma 3.0 - log_k -4.0264 - -delta_H -3.4518 kJ/mol # Calculated enthalpy of reaction AgAcetate -# Enthalpy of formation: -91.65 kcal/mol - -analytic 6.9069e+000 -1.9415e-003 -1.9953e+003 -2.6175e+000 2.5092e+005 -# -Range: 0-300 - -1.0000 HCO3- + 1.0000 Ag+ = AgCO3- +1.0000 H+ - -llnl_gamma 4.0 - log_k -7.6416 - -delta_H -8.27177 kJ/mol # Calculated enthalpy of reaction AgCO3- -# Enthalpy of formation: -141.6 kcal/mol - -analytic 6.5598e+000 -1.6477e-004 -4.7079e+002 -5.0807e+000 -7.3484e+000 -# -Range: 0-300 - -1.0000 Cl- + 1.0000 Ag+ = AgCl - -llnl_gamma 3.0 - log_k +3.2971 - -delta_H -15.1126 kJ/mol # Calculated enthalpy of reaction AgCl -# Enthalpy of formation: -18.27 kcal/mol - -analytic 1.0904e+002 3.5492e-002 -1.8455e+003 -4.4502e+001 -2.8830e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Ag+ = AgCl2- - -llnl_gamma 4.0 - log_k +5.2989 - -delta_H -27.3592 kJ/mol # Calculated enthalpy of reaction AgCl2- -# Enthalpy of formation: -61.13 kcal/mol - -analytic 9.2164e+001 4.0261e-002 -1.6597e+002 -3.9721e+001 -2.6171e+000 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Ag+ = AgCl3-- - -llnl_gamma 4.0 - log_k +5.1310 - -delta_H -47.7645 kJ/mol # Calculated enthalpy of reaction AgCl3-2 -# Enthalpy of formation: -105.94 kcal/mol - -analytic 4.3732e+000 2.9568e-002 3.9818e+003 -8.6428e+000 6.2131e+001 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 Ag+ = AgCl4--- - -llnl_gamma 4.0 - log_k +3.8050 - -delta_H -32.4804 kJ/mol # Calculated enthalpy of reaction AgCl4-3 -# Enthalpy of formation: -142.22 kcal/mol - -analytic -1.6176e+001 2.9523e-002 0.0000e+000 0.0000e+000 9.9602e+005 -# -Range: 0-300 - -1.0000 F- + 1.0000 Ag+ = AgF - -llnl_gamma 3.0 - log_k -0.1668 - -delta_H -9.298 kJ/mol # Calculated enthalpy of reaction AgF -# Enthalpy of formation: -238.895 kJ/mol - -analytic -6.6024e+001 -2.2350e-002 1.9514e+003 2.6663e+001 3.3160e+001 -# -Range: 0-200 - -1.0000 NO3- + 1.0000 Ag+ = AgNO3 - -llnl_gamma 3.0 - log_k -0.1979 - -delta_H 4.45178 kJ/mol # Calculated enthalpy of reaction AgNO3 -# Enthalpy of formation: -23.09 kcal/mol - -analytic 7.3866e+001 2.6050e-002 -1.5923e+003 -3.0904e+001 -2.4868e+001 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Al+++ = Al(CH3COO)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -5.595 - -delta_H -46.8566 kJ/mol # Calculated enthalpy of reaction Al(Acetate)2+ -# Enthalpy of formation: -372.08 kcal/mol - -analytic -4.2528e+001 2.1431e-003 3.1658e+002 1.1585e+001 5.8604e+005 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Al+++ = Al(OH)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -10.5945 - -delta_H 98.2822 kJ/mol # Calculated enthalpy of reaction Al(OH)2+ -# Enthalpy of formation: -241.825 kcal/mol - -analytic 4.4036e+001 2.0168e-002 -5.5455e+003 -1.6987e+001 -8.6545e+001 -# -Range: 0-300 - -2.0000 SO4-- + 1.0000 Al+++ = Al(SO4)2- - -llnl_gamma 4.0 - log_k +4.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Al(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -28.0000 H2O + 13.0000 Al+++ = Al13O4(OH)24+7 +32.0000 H+ - -llnl_gamma 6.0 - log_k -98.73 - -delta_H 0 # Not possible to calculate enthalpy of reaction Al13O4(OH)24+7 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 2.0000 Al+++ = Al2(OH)2++++ +2.0000 H+ - -llnl_gamma 5.5 - log_k -7.6902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Al2(OH)2+4 -# Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 3.0000 Al+++ = Al3(OH)4+5 +4.0000 H+ - -llnl_gamma 6.0 - log_k -13.8803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Al3(OH)4+5 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Al+++ + 1.0000 CH3COOH = AlCH3COO++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.6923 - -delta_H -18.1962 kJ/mol # Calculated enthalpy of reaction AlAcetate+2 -# Enthalpy of formation: -249.13 kcal/mol - -analytic -1.9847e+001 2.0058e-003 -2.3653e+002 5.5454e+000 3.2362e+005 -# -Range: 0-300 - -1.0000 F- + 1.0000 Al+++ = AlF++ - -llnl_gamma 4.5 - log_k +7.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlF+2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 F- + 1.0000 Al+++ = AlF2+ - -llnl_gamma 4.0 - log_k +12.6000 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlF2+ -# Enthalpy of formation: -0 kcal/mol - -3.0000 F- + 1.0000 Al+++ = AlF3 - -llnl_gamma 3.0 - log_k +16.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlF3 -# Enthalpy of formation: -0 kcal/mol - -4.0000 F- + 1.0000 Al+++ = AlF4- - -llnl_gamma 4.0 - log_k +19.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlF4- -# Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Al+++ = AlH2PO4++ - -llnl_gamma 4.5 - log_k +3.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlH2PO4+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 Al+++ = AlHPO4+ - -llnl_gamma 4.0 - log_k +7.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlHPO4+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Al+++ = AlO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -22.8833 - -delta_H 180.899 kJ/mol # Calculated enthalpy of reaction AlO2- -# Enthalpy of formation: -222.079 kcal/mol - -analytic 1.0803e+001 -3.4379e-003 -9.7391e+003 0.0000e+000 0.0000e+000 -# -Range: 0-300 - -1.0000 H2O + 1.0000 Al+++ = AlOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -4.9571 - -delta_H 49.798 kJ/mol # Calculated enthalpy of reaction AlOH+2 -# Enthalpy of formation: -185.096 kcal/mol - -analytic -2.6224e-001 8.8816e-003 -1.8686e+003 -4.3195e-001 -2.9158e+001 -# -Range: 0-300 - -1.0000 SO4-- + 1.0000 Al+++ = AlSO4+ - -llnl_gamma 4.0 - log_k +3.0100 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlSO4+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 HCO3- + 1.0000 Am+++ = Am(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -8.3868 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)2- -# Enthalpy of formation: -0 kcal/mol - -3.0000 HCO3- + 1.0000 Am+++ = Am(CO3)3--- +3.0000 H+ - -llnl_gamma 4.0 - log_k -15.8302 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)3-3 -# Enthalpy of formation: -0 kcal/mol - -5.0000 HCO3- + 1.0000 Am++++ = Am(CO3)5-6 +5.0000 H+ - -llnl_gamma 4.0 - log_k -12.409 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)5-6 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Am+++ = Am(OH)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -14.1145 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)2+ -# Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Am+++ = Am(OH)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -25.7218 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Am+++ = Am(SO4)2- - -llnl_gamma 4.0 - log_k +5.2407 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -1.0000 HCO3- + 1.0000 Am+++ = AmCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.5434 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmCO3+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Cl- + 1.0000 Am+++ = AmCl++ - -llnl_gamma 4.5 - log_k +1.0374 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmCl+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 F- + 1.0000 Am+++ = AmF++ - -llnl_gamma 4.5 - log_k +3.3601 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmF+2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 F- + 1.0000 Am+++ = AmF2+ - -llnl_gamma 4.0 - log_k +5.7204 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmF2+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Am+++ = AmH2PO4++ - -llnl_gamma 4.5 - log_k +11.4119 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmH2PO4+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 N3- + 1.0000 Am+++ = AmN3++ - -llnl_gamma 4.5 - log_k +1.6699 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmN3+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 Am+++ = AmNO3++ - -llnl_gamma 4.5 - log_k +1.3104 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmNO3+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Am+++ = AmOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -6.4072 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmOH+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Am+++ = AmSO4+ - -llnl_gamma 4.0 - log_k +3.7703 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmSO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 H2AsO3- + 1.0000 H+ = As(OH)3 - -llnl_gamma 3.0 - log_k +9.2048 - -delta_H -27.4054 kJ/mol # Calculated enthalpy of reaction As(OH)3 -# Enthalpy of formation: -742.2 kJ/mol - -analytic 1.3020e+002 4.7513e-002 -1.1999e+003 -5.2993e+001 -2.0422e+001 -# -Range: 0-200 - -1.0000 H2AsO3- = AsO2- +1.0000 H2O - -llnl_gamma 4.0 - log_k 0.0111 - -delta_H 0 # Not possible to calculate enthalpy of reaction AsO2- -# Enthalpy of formation: -0 kcal/mol - -analytic -2.1509e+001 -1.7680e-002 -1.9261e+001 1.0841e+001 -2.9404e-001 -# -Range: 0-300 - -1.0000 H2AsO3- = AsO2OH-- +1.0000 H+ - -llnl_gamma 4.0 - log_k -11.0171 - -delta_H 25.514 kJ/mol # Calculated enthalpy of reaction AsO2OH-2 -# Enthalpy of formation: -164.742 kcal/mol - -analytic 1.4309e+002 1.8620e-002 -6.8596e+003 -5.5222e+001 -1.0708e+002 -# -Range: 0-300 - -1.0000 H2AsO4- + 1.0000 F- = AsO3F-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +40.2451 - -delta_H 0 # Not possible to calculate enthalpy of reaction AsO3F-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 H2AsO4- = AsO4--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -18.3604 - -delta_H 21.4198 kJ/mol # Calculated enthalpy of reaction AsO4-3 -# Enthalpy of formation: -888.14 kJ/mol - -analytic -2.4979e+001 -1.2761e-002 2.8369e+003 3.4878e+000 -6.8736e+005 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Au+ = Au(CH3COO)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -9.0013 - -delta_H -8.91192 kJ/mol # Calculated enthalpy of reaction Au(CH3COO)2- -# Enthalpy of formation: -186.75 kcal/mol - -analytic -2.2338e+002 -4.6312e-002 7.0942e+003 8.2606e+001 1.1076e+002 -# -Range: 0-300 - -1.0000 Au+ + 1.0000 CH3COOH = AuCH3COO +1.0000 H+ - -llnl_gamma 3.0 - log_k -4.3174 - -delta_H 0.87864 kJ/mol # Calculated enthalpy of reaction AuCH3COO -# Enthalpy of formation: -68.31 kcal/mol - -analytic -1.1812e+000 -4.1120e-003 -1.4752e+003 4.5665e-001 1.7019e+005 -# -Range: 0-300 - -2.0000 B(OH)3 = B2O(OH)5- +1.0000 H+ - -llnl_gamma 4.0 - log_k -18.6851 - -delta_H 0 # Not possible to calculate enthalpy of reaction B2O(OH)5- -# Enthalpy of formation: -0 kcal/mol - -2.0000 F- + 1.0000 H+ + 1.0000 B(OH)3 = BF2(OH)2- +1.0000 H2O - -llnl_gamma 4.0 - log_k +6.6174 - -delta_H 0 # Not possible to calculate enthalpy of reaction BF2(OH)2- -# Enthalpy of formation: -0 kcal/mol - -3.0000 F- + 2.0000 H+ + 1.0000 B(OH)3 = BF3OH- +2.0000 H2O - -llnl_gamma 4.0 - log_k +13.1908 - -delta_H -178.577 kJ/mol # Calculated enthalpy of reaction BF3OH- -# Enthalpy of formation: -403.317 kcal/mol - -analytic 3.3411e+002 -3.7303e-002 -8.6507e+003 -1.1345e+002 -1.3508e+002 -# -Range: 0-300 - -4.0000 F- + 3.0000 H+ + 1.0000 B(OH)3 = BF4- +3.0000 H2O - -llnl_gamma 4.0 - log_k +18.0049 - -delta_H -16.4473 kJ/mol # Calculated enthalpy of reaction BF4- -# Enthalpy of formation: -376.4 kcal/mol - -analytic 2.5491e+002 1.0443e-001 -3.3332e+003 -1.0378e+002 -5.2087e+001 -# -Range: 0-300 - -1.0000 B(OH)3 = BO2- +1.0000 H+ +1.0000 H2O - -llnl_gamma 4.0 - log_k -9.2449 - -delta_H 16.3302 kJ/mol # Calculated enthalpy of reaction BO2- -# Enthalpy of formation: -184.6 kcal/mol - -analytic -1.0500e+002 -3.3447e-002 1.4706e+003 4.0724e+001 2.2978e+001 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Ba++ = Ba(CH3COO)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -8.0118 - -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Ba(CH3COO)2 -# Enthalpy of formation: -358.01 kcal/mol - -analytic -1.4566e+001 3.1394e-004 -3.9564e+003 5.1906e+000 6.1407e+005 -# -Range: 0-300 - -1.0000 O_phthalate-2 + 1.0000 Ba++ = Ba(O_phthalate) - -llnl_gamma 3.0 - log_k +2.3300 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ba(O_phthalate) -# Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Ba++ + 1.0000 B(OH)3 = BaB(OH)4+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -7.8012 - -delta_H 0 # Not possible to calculate enthalpy of reaction BaB(OH)4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Ba++ + 1.0000 CH3COOH = BaCH3COO+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.7677 - -delta_H 7.322 kJ/mol # Calculated enthalpy of reaction BaCH3COO+ -# Enthalpy of formation: -242.85 kcal/mol - -analytic -1.5623e+001 2.9282e-003 -3.9534e+002 4.3959e+000 1.2829e+005 -# -Range: 0-300 - -1.0000 HCO3- + 1.0000 Ba++ = BaCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -7.6834 - -delta_H 31.5808 kJ/mol # Calculated enthalpy of reaction BaCO3 -# Enthalpy of formation: -285.85 kcal/mol - -analytic 2.1878e+002 5.2368e-002 -8.2472e+003 -8.6644e+001 -1.2875e+002 -# -Range: 0-300 - -1.0000 Cl- + 1.0000 Ba++ = BaCl+ - -llnl_gamma 4.0 - log_k -0.4977 - -delta_H 11.142 kJ/mol # Calculated enthalpy of reaction BaCl+ -# Enthalpy of formation: -165.77 kcal/mol - -analytic 1.1016e+002 4.2325e-002 -2.8039e+003 -4.6010e+001 -4.3785e+001 -# -Range: 0-300 - -1.0000 F- + 1.0000 Ba++ = BaF+ - -llnl_gamma 4.0 - log_k -0.1833 - -delta_H 8.95376 kJ/mol # Calculated enthalpy of reaction BaF+ -# Enthalpy of formation: -206.51 kcal/mol - -analytic 1.0349e+002 4.0336e-002 -2.5195e+003 -4.3334e+001 -3.9346e+001 -# -Range: 0-300 - -1.0000 NO3- + 1.0000 Ba++ = BaNO3+ - -llnl_gamma 4.0 - log_k +0.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction BaNO3+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Ba++ = BaOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -13.47 - -delta_H 0 # Not possible to calculate enthalpy of reaction BaOH+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 CH3COOH + 1.0000 Be++ = Be(CH3COO)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -6.8023 - -delta_H -52.4255 kJ/mol # Calculated enthalpy of reaction Be(CH3COO)2 -# Enthalpy of formation: -336.23 kcal/mol - -analytic -3.5242e+001 5.1285e-003 -4.8914e+002 8.2862e+000 7.1774e+005 -# -Range: 0-300 - -1.0000 Be++ + 1.0000 CH3COOH = BeCH3COO+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.1079 - -delta_H -22.761 kJ/mol # Calculated enthalpy of reaction BeCH3COO+ -# Enthalpy of formation: -213.04 kcal/mol - -analytic -1.9418e+001 5.2172e-004 -8.5071e+001 5.2755e+000 3.0215e+005 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Be++ = BeO2-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -32.161 - -delta_H 163.737 kJ/mol # Calculated enthalpy of reaction BeO2-2 -# Enthalpy of formation: -189 kcal/mol - -analytic 7.0860e+000 -3.8474e-002 -1.1400e+004 4.2138e+000 -1.7789e+002 -# -Range: 0-300 - -2.0000 H+ + 2.0000 Br- + 0.5000 O2 = Br2 +1.0000 H2O - -llnl_gamma 3.0 - log_k +5.6834 - -delta_H 0 # Not possible to calculate enthalpy of reaction Br2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 HCO3- + 1.0000 H+ = CO2 +1.0000 H2O - -CO2_llnl_gamma - log_k +6.3447 - -delta_H -9.7027 kJ/mol # Calculated enthalpy of reaction CO2 -# Enthalpy of formation: -98.9 kcal/mol - -analytic -1.0534e+001 2.1746e-002 2.5216e+003 7.9125e-001 3.9351e+001 -# -Range: 0-300 - -1.0000 HCO3- = CO3-- +1.0000 H+ - -llnl_gamma 4.5 - log_k -10.3288 - -delta_H 14.6984 kJ/mol # Calculated enthalpy of reaction CO3-2 -# Enthalpy of formation: -161.385 kcal/mol - -analytic -6.9958e+001 -3.3526e-002 -7.0846e+001 2.8224e+001 -1.0849e+000 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Ca++ = Ca(CH3COO)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -7.3814 - -delta_H -2.7196 kJ/mol # Calculated enthalpy of reaction Ca(CH3COO)2 -# Enthalpy of formation: -362.65 kcal/mol - -analytic -1.0320e+001 4.0012e-003 -3.6281e+003 2.4421e+000 7.0175e+005 -# -Range: 0-300 - -1.0000 O_phthalate-2 + 1.0000 Ca++ = Ca(O_phthalate) - -llnl_gamma 3.0 - log_k +2.4200 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca(O_phthalate) -# Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Ca++ + 1.0000 B(OH)3 = CaB(OH)4+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -7.4222 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaB(OH)4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Ca++ + 1.0000 CH3COOH = CaCH3COO+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.8263 - -delta_H 1.17152 kJ/mol # Calculated enthalpy of reaction CaCH3COO+ -# Enthalpy of formation: -245.62 kcal/mol - -analytic -8.8826e+000 3.1672e-003 -1.0764e+003 2.0526e+000 2.3599e+005 -# -Range: 0-300 - -1.0000 HCO3- + 1.0000 Ca++ = CaCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -7.0017 - -delta_H 30.5767 kJ/mol # Calculated enthalpy of reaction CaCO3 -# Enthalpy of formation: -287.39 kcal/mol - -analytic 2.3045e+002 5.5350e-002 -8.5056e+003 -9.1096e+001 -1.3279e+002 -# -Range: 0-300 - -1.0000 Cl- + 1.0000 Ca++ = CaCl+ - -llnl_gamma 4.0 - log_k -0.6956 - -delta_H 2.02087 kJ/mol # Calculated enthalpy of reaction CaCl+ -# Enthalpy of formation: -169.25 kcal/mol - -analytic 8.1498e+001 3.8387e-002 -1.3763e+003 -3.5968e+001 -2.1501e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Ca++ = CaCl2 - -llnl_gamma 3.0 - log_k -0.6436 - -delta_H -5.8325 kJ/mol # Calculated enthalpy of reaction CaCl2 -# Enthalpy of formation: -211.06 kcal/mol - -analytic 1.8178e+002 7.6910e-002 -3.1088e+003 -7.8760e+001 -4.8563e+001 -# -Range: 0-300 - -1.0000 F- + 1.0000 Ca++ = CaF+ - -llnl_gamma 4.0 - log_k +0.6817 - -delta_H 5.6484 kJ/mol # Calculated enthalpy of reaction CaF+ -# Enthalpy of formation: -208.6 kcal/mol - -analytic 7.8058e+001 3.8276e-002 -1.3289e+003 -3.4071e+001 -2.0759e+001 -# -Range: 0-300 - -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Ca++ = CaH2PO4+ - -llnl_gamma 4.0 - log_k +1.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaH2PO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 HCO3- + 1.0000 Ca++ = CaHCO3+ - -llnl_gamma 4.0 - log_k +1.0467 - -delta_H 1.45603 kJ/mol # Calculated enthalpy of reaction CaHCO3+ -# Enthalpy of formation: -294.35 kcal/mol - -analytic 5.5985e+001 3.4639e-002 -3.6972e+002 -2.5864e+001 -5.7859e+000 -# -Range: 0-300 - -1.0000 HPO4-- + 1.0000 Ca++ = CaHPO4 - -llnl_gamma 3.0 - log_k +2.7400 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaHPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 Ca++ = CaNO3+ - -llnl_gamma 4.0 - log_k +0.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaNO3+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Ca++ = CaOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -12.85 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaOH+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Ca++ = CaP2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +3.0537 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaP2O7-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 Ca++ = CaPO4- +1.0000 H+ - -llnl_gamma 4.0 - log_k -5.8618 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaPO4- -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Ca++ = CaSO4 - -llnl_gamma 3.0 - log_k +2.1111 - -delta_H 5.4392 kJ/mol # Calculated enthalpy of reaction CaSO4 -# Enthalpy of formation: -345.9 kcal/mol - -analytic 2.8618e+002 8.4084e-002 -7.6880e+003 -1.1449e+002 -1.2005e+002 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Cd++ = Cd(CH3COO)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -6.3625 - -delta_H -17.4891 kJ/mol # Calculated enthalpy of reaction Cd(CH3COO)2 -# Enthalpy of formation: -254.52 kcal/mol - -analytic -1.9344e+001 2.5894e-003 -3.2847e+003 5.8489e+000 7.8041e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Cd++ = Cd(CH3COO)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -10.8558 - -delta_H -40.0409 kJ/mol # Calculated enthalpy of reaction Cd(CH3COO)3- -# Enthalpy of formation: -376.01 kcal/mol - -analytic 4.8290e+001 -3.4317e-003 -1.5122e+004 -1.3203e+001 2.2479e+006 -# -Range: 0-300 - -4.0000 CH3COOH + 1.0000 Cd++ = Cd(CH3COO)4-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -16.9163 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(CH3COO)4-2 -# Enthalpy of formation: -0 kcal/mol - - 2.0000 Cyanide- + 1.0000 Cd++ = Cd(Cyanide)2 - -llnl_gamma 3.0 - log_k +10.3551 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)2 - # Enthalpy of formation: -0 kcal/mol - - 3.0000 Cyanide- + 1.0000 Cd++ = Cd(Cyanide)3- - -llnl_gamma 4.0 - log_k +14.8191 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)3- - # Enthalpy of formation: -0 kcal/mol - - 4.0000 Cyanide- + 1.0000 Cd++ = Cd(Cyanide)4-- - -llnl_gamma 4.0 - log_k +18.2670 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)4-2 - # Enthalpy of formation: -0 kcal/mol - - -2.0000 HCO3- + 1.0000 Cd++ = Cd(CO3)2-- +2.0000 H+ - -llnl_gamma 4.0 - log_k -14.2576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(CO3)2-2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 N3- + 1.0000 Cd++ = Cd(N3)2 - -llnl_gamma 0.0 - log_k +2.4606 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 N3- + 1.0000 Cd++ = Cd(N3)3- - -llnl_gamma 4.0 - log_k +3.1263 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)3- -# Enthalpy of formation: -0 kcal/mol - -4.0000 N3- + 1.0000 Cd++ = Cd(N3)4-- - -llnl_gamma 4.0 - log_k +3.4942 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)4-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 NH3 + 1.0000 Cd++ = Cd(NH3)++ - -llnl_gamma 4.5 - log_k +2.5295 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(NH3)+2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 NH3 + 1.0000 Cd++ = Cd(NH3)2++ - -llnl_gamma 4.5 - log_k +4.8760 - -delta_H -27.6533 kJ/mol # Calculated enthalpy of reaction Cd(NH3)2+2 -# Enthalpy of formation: -266.225 kJ/mol - -analytic 1.0738e+002 1.6071e-003 -3.2536e+003 -3.7202e+001 -5.0801e+001 -# -Range: 0-300 - -4.0000 NH3 + 1.0000 Cd++ = Cd(NH3)4++ - -llnl_gamma 4.5 - log_k +7.2914 - -delta_H -49.0684 kJ/mol # Calculated enthalpy of reaction Cd(NH3)4+2 -# Enthalpy of formation: -450.314 kJ/mol - -analytic 1.5670e+002 -9.4949e-003 -5.0986e+003 -5.2316e+001 -7.9603e+001 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Cd++ = Cd(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -20.3402 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Cd++ = Cd(OH)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -33.2852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)3- -# Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 Cd++ = Cd(OH)4-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -47.3303 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)4-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Cl- + 1.0000 Cd++ = Cd(OH)Cl +1.0000 H+ - -llnl_gamma 3.0 - log_k -7.4328 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)Cl -# Enthalpy of formation: -0 kcal/mol - -2.0000 Thiocyanate- + 1.0000 Cd++ = Cd(Thiocyanate)2 - -llnl_gamma 3.0 - log_k +1.8649 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 Thiocyanate- + 1.0000 Cd++ = Cd(Thiocyanate)3- - -llnl_gamma 4.0 - log_k +1.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)3- -# Enthalpy of formation: -0 kcal/mol - -2.0000 Cd++ + 1.0000 H2O = Cd2OH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -9.3851 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd2OH+3 -# Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 4.0000 Cd++ = Cd4(OH)4++++ +4.0000 H+ - -llnl_gamma 5.5 - log_k -362.1263 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd4(OH)4+4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Cd++ + 1.0000 Br- = CdBr+ - -llnl_gamma 4.0 - log_k +2.1424 - -delta_H -3.35588 kJ/mol # Calculated enthalpy of reaction CdBr+ -# Enthalpy of formation: -200.757 kJ/mol - -analytic 1.4922e+002 5.0059e-002 -3.3035e+003 -6.0984e+001 -5.1593e+001 -# -Range: 0-300 - -2.0000 Br- + 1.0000 Cd++ = CdBr2 - -llnl_gamma 3.0 - log_k +2.8614 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdBr2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 Br- + 1.0000 Cd++ = CdBr3- - -llnl_gamma 4.0 - log_k +3.0968 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdBr3- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Cd++ + 1.0000 CH3COOH = CdCH3COO+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.8294 - -delta_H -7.02912 kJ/mol # Calculated enthalpy of reaction CdCH3COO+ -# Enthalpy of formation: -135.92 kcal/mol - -analytic -8.8425e+000 1.7178e-003 -1.1758e+003 2.4435e+000 3.0321e+005 -# -Range: 0-300 - -1.0000 Cd++ + 1.0000 Cyanide- = CdCyanide+ - -llnl_gamma 4.0 - log_k +5.3129 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdCyanide+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 HCO3- + 1.0000 Cd++ = CdCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -7.3288 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdCO3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Cl- + 1.0000 Cd++ = CdCl+ - -llnl_gamma 4.0 - log_k +2.7059 - -delta_H 2.33843 kJ/mol # Calculated enthalpy of reaction CdCl+ -# Enthalpy of formation: -240.639 kJ/mol -2.0000 Cl- + 1.0000 Cd++ = CdCl2 - -llnl_gamma 3.0 - log_k +3.3384 - -delta_H 5.1261 kJ/mol # Calculated enthalpy of reaction CdCl2 -# Enthalpy of formation: -404.931 kJ/mol - -analytic 1.4052e+002 4.9221e-002 -3.2625e+003 -5.6946e+001 -5.5451e+001 -# -Range: 0-200 - -3.0000 Cl- + 1.0000 Cd++ = CdCl3- - -llnl_gamma 4.0 - log_k +2.7112 - -delta_H 15.9388 kJ/mol # Calculated enthalpy of reaction CdCl3- -# Enthalpy of formation: -561.198 kJ/mol - -analytic 3.5108e+002 1.0219e-001 -9.9103e+003 -1.3965e+002 -1.5474e+002 -# -Range: 0-300 - -1.0000 HCO3- + 1.0000 Cd++ = CdHCO3+ - -llnl_gamma 4.0 - log_k +1.5000 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdHCO3+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 I- + 1.0000 Cd++ = CdI+ - -llnl_gamma 4.0 - log_k +2.0710 - -delta_H -9.02584 kJ/mol # Calculated enthalpy of reaction CdI+ -# Enthalpy of formation: -141.826 kJ/mol - -analytic 1.5019e+002 5.0320e-002 -3.0810e+003 -6.1738e+001 -4.8120e+001 -# -Range: 0-300 - -2.0000 I- + 1.0000 Cd++ = CdI2 - -llnl_gamma 3.0 - log_k +3.4685 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdI2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 I- + 1.0000 Cd++ = CdI3- - -llnl_gamma 4.0 - log_k +4.5506 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdI3- -# Enthalpy of formation: -0 kcal/mol - -4.0000 I- + 1.0000 Cd++ = CdI4-- - -llnl_gamma 4.0 - log_k +5.3524 - -delta_H -38.8566 kJ/mol # Calculated enthalpy of reaction CdI4-2 -# Enthalpy of formation: -342.364 kJ/mol - -analytic 4.3154e+002 1.4257e-001 -8.4464e+003 -1.7795e+002 -1.3193e+002 -# -Range: 0-300 - -1.0000 N3- + 1.0000 Cd++ = CdN3+ - -llnl_gamma 4.0 - log_k +1.4970 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdN3+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 NO2- + 1.0000 Cd++ = CdNO2+ - -llnl_gamma 4.0 - log_k +2.3700 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdNO2+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Cd++ = CdOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -10.0751 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdOH+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Cd++ = CdP2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +4.8094 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdP2O7-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Thiocyanate- + 1.0000 Cd++ = CdThiocyanate+ - -llnl_gamma 4.0 - log_k +1.3218 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdThiocyanate+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Cd++ = CdSO4 - -llnl_gamma 3.0 - log_k +0.0028 - -delta_H 0.20436 kJ/mol # Calculated enthalpy of reaction CdSO4 -# Enthalpy of formation: -985.295 kJ/mol - -analytic -8.9926e+000 -1.9109e-003 2.7454e+002 3.4949e+000 4.6651e+000 -# -Range: 0-200 - -1.0000 SeO4-- + 1.0000 Cd++ = CdSeO4 - -llnl_gamma 3.0 - log_k +2.2700 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdSeO4 -# Enthalpy of formation: -0 kcal/mol - -2.0000 CH3COOH + 1.0000 Ce+++ = Ce(CH3COO)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.8159 - -delta_H -22.9702 kJ/mol # Calculated enthalpy of reaction Ce(CH3COO)2+ -# Enthalpy of formation: -405.09 kcal/mol - -analytic -3.4653e+001 2.0716e-004 -6.3400e+002 1.0678e+001 4.8922e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Ce+++ = Ce(CH3COO)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.151 - -delta_H -38.7438 kJ/mol # Calculated enthalpy of reaction Ce(CH3COO)3 -# Enthalpy of formation: -524.96 kcal/mol - -analytic -2.3361e+001 2.3896e-003 -1.8035e+003 5.0888e+000 7.1021e+005 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 Ce+++ = Ce(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -8.1576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(CO3)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Ce+++ = Ce(HPO4)2- - -llnl_gamma 4.0 - log_k +8.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(HPO4)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Ce++++ = Ce(OH)2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k +2.0098 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)2+2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Ce+++ = Ce(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -6.1437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 2.0000 Ce++++ = Ce2(OH)2+6 +2.0000 H+ - -llnl_gamma 6.0 - log_k +3.0098 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(OH)2+6 -# Enthalpy of formation: -0 kcal/mol - -5.0000 H2O + 3.0000 Ce+++ = Ce3(OH)5++++ +5.0000 H+ - -llnl_gamma 5.5 - log_k -33.4754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(OH)5+4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Ce+++ + 1.0000 Br- = CeBr++ - -llnl_gamma 4.5 - log_k +0.3797 - -delta_H 3.0585 kJ/mol # Calculated enthalpy of reaction CeBr+2 -# Enthalpy of formation: -195.709 kcal/mol - -analytic 7.5790e+001 3.6040e-002 -1.2647e+003 -3.3094e+001 -1.9757e+001 -# -Range: 0-300 - -1.0000 Ce+++ + 1.0000 CH3COOH = CeCH3COO++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.0304 - -delta_H -12.0918 kJ/mol # Calculated enthalpy of reaction CeCH3COO+2 -# Enthalpy of formation: -286.39 kcal/mol - -analytic -1.6080e+001 6.6239e-004 -6.0721e+002 5.0845e+000 2.9512e+005 -# -Range: 0-300 - -1.0000 HCO3- + 1.0000 Ce+++ = CeCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.9284 - -delta_H 93.345 kJ/mol # Calculated enthalpy of reaction CeCO3+ -# Enthalpy of formation: -309.988 kcal/mol - -analytic 2.3292e+002 5.3153e-002 -7.1180e+003 -9.2061e+001 -1.1114e+002 -# -Range: 0-300 - -1.0000 Cl- + 1.0000 Ce+++ = CeCl++ - -llnl_gamma 4.5 - log_k +0.3086 - -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction CeCl+2 -# Enthalpy of formation: -203.8 kcal/mol - -analytic 8.3534e+001 3.8166e-002 -2.0058e+003 -3.5504e+001 -3.1324e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Ce+++ = CeCl2+ - -llnl_gamma 4.0 - log_k +0.0308 - -delta_H 20.7777 kJ/mol # Calculated enthalpy of reaction CeCl2+ -# Enthalpy of formation: -242.3 kcal/mol - -analytic 2.3011e+002 8.1428e-002 -6.1292e+003 -9.4468e+001 -9.5708e+001 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Ce+++ = CeCl3 - -llnl_gamma 3.0 - log_k -0.3936 - -delta_H 15.4766 kJ/mol # Calculated enthalpy of reaction CeCl3 -# Enthalpy of formation: -283.5 kcal/mol - -analytic 4.4073e+002 1.2994e-001 -1.2308e+004 -1.7722e+002 -1.9218e+002 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 Ce+++ = CeCl4- - -llnl_gamma 4.0 - log_k -0.7447 - -delta_H -1.95811 kJ/mol # Calculated enthalpy of reaction CeCl4- -# Enthalpy of formation: -327.6 kcal/mol - -analytic 5.2230e+002 1.3490e-001 -1.4859e+004 -2.0747e+002 -2.3201e+002 -# -Range: 0-300 - -1.0000 ClO4- + 1.0000 Ce+++ = CeClO4++ - -llnl_gamma 4.5 - log_k +1.9102 - -delta_H -49.0197 kJ/mol # Calculated enthalpy of reaction CeClO4+2 -# Enthalpy of formation: -210.026 kcal/mol - -analytic -1.3609e+001 1.8115e-002 3.9869e+003 -1.3033e+000 6.2215e+001 -# -Range: 0-300 - -1.0000 F- + 1.0000 Ce+++ = CeF++ - -llnl_gamma 4.5 - log_k +4.2221 - -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction CeF+2 -# Enthalpy of formation: -242 kcal/mol - -analytic 1.0303e+002 4.1730e-002 -2.8424e+003 -4.1094e+001 -4.4383e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 Ce+++ = CeF2+ - -llnl_gamma 4.0 - log_k +7.2714 - -delta_H 15.0624 kJ/mol # Calculated enthalpy of reaction CeF2+ -# Enthalpy of formation: -324.1 kcal/mol - -analytic 2.5063e+002 8.5224e-002 -6.2219e+003 -1.0017e+002 -9.7160e+001 -# -Range: 0-300 - -3.0000 F- + 1.0000 Ce+++ = CeF3 - -llnl_gamma 3.0 - log_k +9.5144 - -delta_H -6.0668 kJ/mol # Calculated enthalpy of reaction CeF3 -# Enthalpy of formation: -409.3 kcal/mol - -analytic 4.6919e+002 1.3664e-001 -1.1745e+004 -1.8629e+002 -1.8340e+002 -# -Range: 0-300 - -4.0000 F- + 1.0000 Ce+++ = CeF4- - -llnl_gamma 4.0 - log_k +11.3909 - -delta_H -45.6056 kJ/mol # Calculated enthalpy of reaction CeF4- -# Enthalpy of formation: -498.9 kcal/mol - -analytic 5.3522e+002 1.3856e-001 -1.2722e+004 -2.1112e+002 -1.9868e+002 -# -Range: 0-300 - -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Ce+++ = CeH2PO4++ - -llnl_gamma 4.5 - log_k +9.6684 - -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction CeH2PO4+2 -# Enthalpy of formation: -480.1 kcal/mol - -analytic 1.1338e+002 6.3771e-002 5.2908e+001 -4.9649e+001 7.9189e-001 -# -Range: 0-300 - -1.0000 HCO3- + 1.0000 Ce+++ = CeHCO3++ - -llnl_gamma 4.5 - log_k +1.9190 - -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction CeHCO3+2 -# Enthalpy of formation: -330.2 kcal/mol - -analytic 4.4441e+001 3.2077e-002 -3.0714e+002 -2.0622e+001 -4.8060e+000 -# -Range: 0-300 - -1.0000 HPO4-- + 1.0000 Ce+++ = CeHPO4+ - -llnl_gamma 4.0 - log_k +5.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction CeHPO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 IO3- + 1.0000 Ce+++ = CeIO3++ - -llnl_gamma 4.5 - log_k +1.9000 - -delta_H -21.1627 kJ/mol # Calculated enthalpy of reaction CeIO3+2 -# Enthalpy of formation: -225.358 kcal/mol - -analytic 3.3756e+001 2.8528e-002 1.2847e+003 -1.8042e+001 2.0036e+001 -# -Range: 0-300 - -1.0000 NO3- + 1.0000 Ce+++ = CeNO3++ - -llnl_gamma 4.5 - log_k +1.3143 - -delta_H -26.6563 kJ/mol # Calculated enthalpy of reaction CeNO3+2 -# Enthalpy of formation: -223.2 kcal/mol - -analytic 2.2772e+001 2.5931e-002 1.9950e+003 -1.4490e+001 3.1124e+001 -# -Range: 0-300 - -1.0000 H2O + 1.0000 Ce+++ = CeO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -16.4103 - -delta_H 112.202 kJ/mol # Calculated enthalpy of reaction CeO+ -# Enthalpy of formation: -208.9 kcal/mol - -analytic 1.9881e+002 3.1302e-002 -1.4331e+004 -7.1323e+001 -2.2368e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Ce+++ = CeO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -38.758 - -delta_H 308.503 kJ/mol # Calculated enthalpy of reaction CeO2- -# Enthalpy of formation: -230.3 kcal/mol - -analytic 1.0059e+002 3.4824e-003 -1.5873e+004 -3.3056e+001 -4.7656e+005 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Ce+++ = CeO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -26.1503 - -delta_H 228.17 kJ/mol # Calculated enthalpy of reaction CeO2H -# Enthalpy of formation: -249.5 kcal/mol - -analytic 3.5650e+002 4.6708e-002 -2.4320e+004 -1.2731e+002 -3.7959e+002 -# -Range: 0-300 - -1.0000 H2O + 1.0000 Ce+++ = CeOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -8.4206 - -delta_H 73.2911 kJ/mol # Calculated enthalpy of reaction CeOH+2 -# Enthalpy of formation: -218.2 kcal/mol - -analytic 7.5809e+001 1.2863e-002 -6.7244e+003 -2.6473e+001 -1.0495e+002 -# -Range: 0-300 - -1.0000 H2O + 1.0000 Ce++++ = CeOH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k +3.2049 - -delta_H 0 # Not possible to calculate enthalpy of reaction CeOH+3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 Ce+++ = CePO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k -0.9718 - -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Ce+++ = CeSO4+ - -llnl_gamma 4.0 - log_k -3.687 - -delta_H 19.2464 kJ/mol # Calculated enthalpy of reaction CeSO4+ -# Enthalpy of formation: -380.2 kcal/mol - -analytic 3.0156e+002 8.5149e-002 -1.1025e+004 -1.1866e+002 -1.7213e+002 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Co++ = Co(CH3COO)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -7.1468 - -delta_H -22.4262 kJ/mol # Calculated enthalpy of reaction Co(CH3COO)2 -# Enthalpy of formation: -251.46 kcal/mol - -analytic -2.0661e+001 2.9014e-003 -2.2146e+003 5.1702e+000 6.4968e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Co++ = Co(CH3COO)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -11.281 - -delta_H -48.2415 kJ/mol # Calculated enthalpy of reaction Co(CH3COO)3- -# Enthalpy of formation: -373.73 kcal/mol - -analytic 6.3384e+001 -4.0669e-003 -1.4715e+004 -1.9518e+001 2.1524e+006 -# -Range: 0-300 - -2.0000 HS- + 1.0000 Co++ = Co(HS)2 - -llnl_gamma 3.0 - log_k +9.0306 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co(HS)2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Co++ = Co(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -18.8 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2 -# Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 Co++ = Co(OH)4-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -45.7803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)4-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 2.0000 Co++ = Co2OH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -11.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co2OH+3 -# Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 4.0000 Co++ = Co4(OH)4++++ +4.0000 H+ - -llnl_gamma 5.5 - log_k -30.3803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co4(OH)4+4 -# Enthalpy of formation: -0 kcal/mol - -2.0000 Br- + 1.0000 Co++ = CoBr2 - -llnl_gamma 3.0 - log_k -0.0358 - -delta_H -0.56568 kJ/mol # Calculated enthalpy of reaction CoBr2 -# Enthalpy of formation: -301.73 kJ/mol - -analytic 5.8731e+000 8.0908e-004 -1.8986e+002 -2.2295e+000 -3.2261e+000 -# -Range: 0-200 - -1.0000 Co++ + 1.0000 CH3COOH = CoCH3COO+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.2985 - -delta_H -8.70272 kJ/mol # Calculated enthalpy of reaction CoCH3COO+ -# Enthalpy of formation: -132.08 kcal/mol - -analytic -5.4858e+000 1.9147e-003 -1.1292e+003 9.0555e-001 2.8223e+005 -# -Range: 0-300 - -1.0000 Co++ + 1.0000 Cl- = CoCl+ - -llnl_gamma 4.0 - log_k +0.1547 - -delta_H 1.71962 kJ/mol # Calculated enthalpy of reaction CoCl+ -# Enthalpy of formation: -53.422 kcal/mol - -analytic 1.5234e+002 5.6958e-002 -3.3258e+003 -6.3849e+001 -5.1942e+001 -# -Range: 0-300 - -1.0000 HS- + 1.0000 Co++ = CoHS+ - -llnl_gamma 4.0 - log_k +5.9813 - -delta_H 0 # Not possible to calculate enthalpy of reaction CoHS+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 I- + 1.0000 Co++ = CoI2 - -llnl_gamma 3.0 - log_k -0.0944 - -delta_H 3.1774 kJ/mol # Calculated enthalpy of reaction CoI2 -# Enthalpy of formation: -168.785 kJ/mol - -analytic 3.6029e+001 1.0128e-002 -1.1219e+003 -1.4301e+001 -1.9064e+001 -# -Range: 0-200 - -1.0000 NO3- + 1.0000 Co++ = CoNO3+ - -llnl_gamma 4.0 - log_k +0.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction CoNO3+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Co++ + S2O3-- = CoS2O3 - -llnl_gamma 3.0 - log_k 0.8063 - -delta_H 0 # Not possible to calculate enthalpy of reaction CoS2O3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Co++ = CoSO4 - -llnl_gamma 3.0 - log_k +0.0436 - -delta_H 0.3842 kJ/mol # Calculated enthalpy of reaction CoSO4 -# Enthalpy of formation: -967.375 kJ/mol - -analytic 2.4606e+000 1.0086e-003 -6.1450e+001 -1.0148e+000 -1.0444e+000 -# -Range: 0-200 - -1.0000 SeO4-- + 1.0000 Co++ = CoSeO4 - -llnl_gamma 3.0 - log_k +2.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO4 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Cr+++ = Cr(OH)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -9.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)2+ -# Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Cr+++ = Cr(OH)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -18 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)3 -# Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 Cr+++ = Cr(OH)4- +4.0000 H+ - -llnl_gamma 4.0 - log_k -27.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)4- -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 2.0000 Cr+++ = Cr2(OH)2++++ +2.0000 H+ - -llnl_gamma 5.5 - log_k -5.06 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cr2(OH)2+4 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H+ + 2.0000 CrO4-- = Cr2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +14.5192 - -delta_H -13.8783 kJ/mol # Calculated enthalpy of reaction Cr2O7-2 -# Enthalpy of formation: -356.2 kcal/mol - -analytic 1.3749e+002 6.5773e-002 -7.9472e+002 -5.6525e+001 -1.2441e+001 -# -Range: 0-300 - -4.0000 H2O + 3.0000 Cr+++ = Cr3(OH)4+5 +4.0000 H+ - -llnl_gamma 6.0 - log_k -8.15 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cr3(OH)4+5 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Cr+++ + 1.0000 Br- = CrBr++ - -llnl_gamma 4.5 - log_k -2.7813 - -delta_H 33.564 kJ/mol # Calculated enthalpy of reaction CrBr+2 -# Enthalpy of formation: -78.018 kcal/mol - -analytic 9.4384e+001 3.4704e-002 -3.6750e+003 -3.8461e+001 -5.7373e+001 -# -Range: 0-300 - -1.0000 Cr+++ + 1.0000 Cl- = CrCl++ - -llnl_gamma 4.5 - log_k -0.149 - -delta_H 0 # Not possible to calculate enthalpy of reaction CrCl+2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 Cl- + 1.0000 Cr+++ = CrCl2+ - -llnl_gamma 4.0 - log_k +0.1596 - -delta_H 41.2919 kJ/mol # Calculated enthalpy of reaction CrCl2+ -# Enthalpy of formation: -126.997 kcal/mol - -analytic 2.0114e+002 7.3878e-002 -6.2218e+003 -8.1677e+001 -9.7144e+001 -# -Range: 0-300 - -1.0000 Cl- + 2.000 H+ + 1.0000 CrO4-- = CrO3Cl- + 1.0000 H2O - -llnl_gamma 4.0 - log_k 7.5270 - -delta_H 0 # Not possible to calculate enthalpy of reaction CrO3Cl- -# Enthalpy of formation: -0 kcal/mol - -analytic 2.7423e+002 1.0013e-001 -6.0072e+003 -1.1168e+002 -9.3817e+001 -# -Range: 0-300 - -1.0000 H2O + 1.0000 Cr+++ = CrOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -4 - -delta_H 0 # Not possible to calculate enthalpy of reaction CrOH+2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 CH3COOH + 1.0000 Cs+ = Cs(CH3COO)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -9.771 - -delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Cs(CH3COO)2- -# Enthalpy of formation: -293.57 kcal/mol - -analytic -1.6956e+002 -4.0378e-002 4.5773e+003 6.3241e+001 7.1475e+001 -# -Range: 0-300 - -1.0000 Cs+ + 1.0000 Br- = CsBr - -llnl_gamma 3.0 - log_k -0.2712 - -delta_H 10.9621 kJ/mol # Calculated enthalpy of reaction CsBr -# Enthalpy of formation: -88.09 kcal/mol - -analytic 1.2064e+002 3.2000e-002 -3.8770e+003 -4.7458e+001 -6.0533e+001 -# -Range: 0-300 - -1.0000 Cs+ + 1.0000 CH3COOH = CsCH3COO +1.0000 H+ - -llnl_gamma 3.0 - log_k -4.7352 - -delta_H 6.0668 kJ/mol # Calculated enthalpy of reaction CsCH3COO -# Enthalpy of formation: -176.32 kcal/mol - -analytic 2.4280e+001 -2.8642e-003 -3.1339e+003 -8.1616e+000 2.2684e+005 -# -Range: 0-300 - -1.0000 Cs+ + 1.0000 Cl- = CsCl - -llnl_gamma 3.0 - log_k -0.1385 - -delta_H 2.73215 kJ/mol # Calculated enthalpy of reaction CsCl -# Enthalpy of formation: -100.95 kcal/mol - -analytic 1.2472e+002 3.3730e-002 -3.9130e+003 -4.9212e+001 -6.1096e+001 -# -Range: 0-300 - -1.0000 I- + 1.0000 Cs+ = CsI - -llnl_gamma 3.0 - log_k +0.2639 - -delta_H -6.56888 kJ/mol # Calculated enthalpy of reaction CsI -# Enthalpy of formation: -76.84 kcal/mol - -analytic 1.1555e+002 3.1419e-002 -3.3496e+003 -4.5828e+001 -5.2302e+001 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Cu++ = Cu(CH3COO)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -5.8824 - -delta_H -25.899 kJ/mol # Calculated enthalpy of reaction Cu(CH3COO)2 -# Enthalpy of formation: -222.69 kcal/mol - -analytic -2.6689e+001 1.8048e-003 -1.8244e+003 7.7008e+000 6.5408e+005 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Cu+ = Cu(CH3COO)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -9.2139 - -delta_H -19.5476 kJ/mol # Calculated enthalpy of reaction Cu(CH3COO)2- -# Enthalpy of formation: -219.74 kcal/mol - -analytic -3.2712e+002 -5.9087e-002 1.1386e+004 1.2017e+002 1.7777e+002 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Cu++ = Cu(CH3COO)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -9.3788 - -delta_H -53.2205 kJ/mol # Calculated enthalpy of reaction Cu(CH3COO)3- -# Enthalpy of formation: -345.32 kcal/mol - -analytic 3.9475e+001 -6.2867e-003 -1.3233e+004 -1.0643e+001 2.1121e+006 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 Cu++ = Cu(CO3)2-- +2.0000 H+ - -llnl_gamma 4.0 - log_k -10.4757 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cu(CO3)2-2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 NH3 + 1.0000 Cu++ = Cu(NH3)2++ - -llnl_gamma 4.5 - log_k +7.4512 - -delta_H -45.1269 kJ/mol # Calculated enthalpy of reaction Cu(NH3)2+2 -# Enthalpy of formation: -142.112 kJ/mol - -analytic 1.1526e+002 4.8192e-003 -2.5139e+003 -4.0733e+001 -3.9261e+001 -# -Range: 0-300 - -3.0000 NH3 + 1.0000 Cu++ = Cu(NH3)3++ - -llnl_gamma 4.5 - log_k +10.2719 - -delta_H -67.2779 kJ/mol # Calculated enthalpy of reaction Cu(NH3)3+2 -# Enthalpy of formation: -245.6 kJ/mol - -analytic 1.3945e+002 -3.8236e-004 -2.8137e+003 -4.8336e+001 -4.3946e+001 -# -Range: 0-300 - -2.0000 NO2- + 1.0000 Cu++ = Cu(NO2)2 - -llnl_gamma 3.0 - log_k +3.0300 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cu(NO2)2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Cu+ + 1.0000 CH3COOH = CuCH3COO +1.0000 H+ - -llnl_gamma 3.0 - log_k -4.4274 - -delta_H -4.19237 kJ/mol # Calculated enthalpy of reaction CuCH3COO -# Enthalpy of formation: -99.97 kcal/mol - -analytic 6.3784e+000 -4.5464e-004 -1.9995e+003 -2.8359e+000 2.7224e+005 -# -Range: 0-300 - -1.0000 Cu++ + 1.0000 CH3COOH = CuCH3COO+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.5252 - -delta_H -11.3805 kJ/mol # Calculated enthalpy of reaction CuCH3COO+ -# Enthalpy of formation: -103.12 kcal/mol - -analytic -1.4930e+001 5.1278e-004 -3.4874e+002 4.3605e+000 2.3504e+005 -# -Range: 0-300 - -2.0000 H2O + 1.0000 HCO3- + 1.0000 Cu++ = CuCO3(OH)2-- +3.0000 H+ - -llnl_gamma 4.0 - log_k -23.444 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3(OH)2-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 HCO3- + 1.0000 Cu++ = CuCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -3.3735 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Cu++ + 1.0000 Cl- = CuCl+ - -llnl_gamma 4.0 - log_k +0.4370 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 Cl- + 1.0000 Cu++ = CuCl2 - -llnl_gamma 3.0 - log_k +0.1585 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 Cl- + 1.0000 Cu+ = CuCl2- - -llnl_gamma 4.0 - log_k +4.8212 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2- -# Enthalpy of formation: -0 kcal/mol - -3.0000 Cl- + 1.0000 Cu+ = CuCl3-- - -llnl_gamma 4.0 - log_k +5.6289 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl3-2 -# Enthalpy of formation: -0 kcal/mol - -4.0000 Cl- + 1.0000 Cu++ = CuCl4-- - -llnl_gamma 4.0 - log_k -4.5681 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl4-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 F- + 1.0000 Cu++ = CuF+ - -llnl_gamma 4.0 - log_k +1.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuF+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Cu++ = CuH2PO4+ - -llnl_gamma 4.0 - log_k +8.9654 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuH2PO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 Cu++ = CuHPO4 - -llnl_gamma 3.0 - log_k +4.0600 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuHPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 NH3 + 1.0000 Cu++ = CuNH3++ - -llnl_gamma 4.5 - log_k +4.0400 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuNH3+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 NO2- + 1.0000 Cu++ = CuNO2+ - -llnl_gamma 4.0 - log_k +2.0200 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuNO2+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Cu++ = CuO2-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -39.4497 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuO2-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Cu++ = CuOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -7.2875 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuOH+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 Cu++ = CuPO4- +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.4718 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuPO4- -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Cu++ = CuSO4 - -llnl_gamma 0.0 - log_k +2.3600 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuSO4 -# Enthalpy of formation: -0 kcal/mol - -2.0000 CH3COOH + 1.0000 Dy+++ = Dy(CH3COO)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.9625 - -delta_H -29.3298 kJ/mol # Calculated enthalpy of reaction Dy(CH3COO)2+ -# Enthalpy of formation: -405.71 kcal/mol - -analytic -2.7249e+001 2.7507e-003 -1.7500e+003 7.9356e+000 6.8668e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Dy+++ = Dy(CH3COO)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.3489 - -delta_H -49.4549 kJ/mol # Calculated enthalpy of reaction Dy(CH3COO)3 -# Enthalpy of formation: -526.62 kcal/mol - -analytic -2.4199e+001 6.2065e-003 -2.8937e+003 5.0176e+000 1.0069e+006 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 Dy+++ = Dy(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.4576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(CO3)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Dy+++ = Dy(HPO4)2- - -llnl_gamma 4.0 - log_k +9.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(HPO4)2- -# Enthalpy of formation: -0 kcal/mol - -# Redundant with DyO2- -#4.0000 H2O + 1.0000 Dy+++ = Dy(OH)4- +4.0000 H+ -# -llnl_gamma 4.0 -# log_k -33.4803 -# -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)4- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Dy+++ = Dy(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.4437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Dy+++ = Dy(SO4)2- - -llnl_gamma 4.0 - log_k +5.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Dy+++ + 1.0000 CH3COOH = DyCH3COO++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.1037 - -delta_H -14.8532 kJ/mol # Calculated enthalpy of reaction DyCH3COO+2 -# Enthalpy of formation: -286.15 kcal/mol - -analytic -1.3635e+001 1.7329e-003 -9.4636e+002 4.0900e+000 3.6282e+005 -# -Range: 0-300 - -1.0000 HCO3- + 1.0000 Dy+++ = DyCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.3324 - -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction DyCO3+ -# Enthalpy of formation: -310.1 kcal/mol - -analytic 2.3742e+002 5.4342e-002 -6.9953e+003 -9.3949e+001 -1.0922e+002 -# -Range: 0-300 - -1.0000 Dy+++ + 1.0000 Cl- = DyCl++ - -llnl_gamma 4.5 - log_k +0.2353 - -delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction DyCl+2 -# Enthalpy of formation: -203.2 kcal/mol - -analytic 6.9134e+001 3.7129e-002 -1.3839e+003 -3.0432e+001 -2.1615e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Dy+++ = DyCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction DyCl2+ -# Enthalpy of formation: -242.2 kcal/mol - -analytic 1.8868e+002 7.7901e-002 -4.3528e+003 -7.9735e+001 -6.7978e+001 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Dy+++ = DyCl3 - -llnl_gamma 3.0 - log_k -0.4669 - -delta_H 8.78222 kJ/mol # Calculated enthalpy of reaction DyCl3 -# Enthalpy of formation: -284.2 kcal/mol - -analytic 3.6761e+002 1.2471e-001 -9.0651e+003 -1.5147e+002 -1.4156e+002 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 Dy+++ = DyCl4- - -llnl_gamma 4.0 - log_k -0.8913 - -delta_H -14.0917 kJ/mol # Calculated enthalpy of reaction DyCl4- -# Enthalpy of formation: -329.6 kcal/mol - -analytic 3.9134e+002 1.2288e-001 -9.2351e+003 -1.6078e+002 -1.4422e+002 -# -Range: 0-300 - -1.0000 F- + 1.0000 Dy+++ = DyF++ - -llnl_gamma 4.5 - log_k +4.6619 - -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction DyF+2 -# Enthalpy of formation: -241.1 kcal/mol - -analytic 9.1120e+001 4.1193e-002 -2.3302e+003 -3.6734e+001 -3.6388e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 Dy+++ = DyF2+ - -llnl_gamma 4.0 - log_k +8.1510 - -delta_H 12.552 kJ/mol # Calculated enthalpy of reaction DyF2+ -# Enthalpy of formation: -323.8 kcal/mol - -analytic 2.1325e+002 8.2483e-002 -4.5864e+003 -8.6587e+001 -7.1629e+001 -# -Range: 0-300 - -3.0000 F- + 1.0000 Dy+++ = DyF3 - -llnl_gamma 3.0 - log_k +10.7605 - -delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction DyF3 -# Enthalpy of formation: -409.8 kcal/mol - -analytic 3.9766e+002 1.3143e-001 -8.5607e+003 -1.6056e+002 -1.3370e+002 -# -Range: 0-300 - -4.0000 F- + 1.0000 Dy+++ = DyF4- - -llnl_gamma 4.0 - log_k +12.8569 - -delta_H -57.3208 kJ/mol # Calculated enthalpy of reaction DyF4- -# Enthalpy of formation: -500.8 kcal/mol - -analytic 4.1672e+002 1.2922e-001 -7.4445e+003 -1.6867e+002 -1.1629e+002 -# -Range: 0-300 - -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Dy+++ = DyH2PO4++ - -llnl_gamma 4.5 - log_k +9.3751 - -delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction DyH2PO4+2 -# Enthalpy of formation: -479.7 kcal/mol - -analytic 9.8183e+001 6.2578e-002 7.1784e+002 -4.4383e+001 1.1172e+001 -# -Range: 0-300 - -1.0000 HCO3- + 1.0000 Dy+++ = DyHCO3++ - -llnl_gamma 4.5 - log_k +1.6991 - -delta_H 7.10443 kJ/mol # Calculated enthalpy of reaction DyHCO3+2 -# Enthalpy of formation: -329.7 kcal/mol - -analytic 2.8465e+001 3.0703e-002 3.9229e+002 -1.5036e+001 6.1127e+000 -# -Range: 0-300 - -1.0000 HPO4-- + 1.0000 Dy+++ = DyHPO4+ - -llnl_gamma 4.0 - log_k +5.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction DyHPO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 Dy+++ = DyNO3++ - -llnl_gamma 4.5 - log_k +0.1415 - -delta_H -30.4219 kJ/mol # Calculated enthalpy of reaction DyNO3+2 -# Enthalpy of formation: -223.2 kcal/mol - -analytic 6.4353e+000 2.4556e-002 2.5866e+003 -8.9975e+000 4.0359e+001 -# -Range: 0-300 - -1.0000 H2O + 1.0000 Dy+++ = DyO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -16.1171 - -delta_H 108.018 kJ/mol # Calculated enthalpy of reaction DyO+ -# Enthalpy of formation: -209 kcal/mol - -analytic 1.9069e+002 3.0358e-002 -1.3796e+004 -6.8532e+001 -2.1532e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Dy+++ = DyO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -33.4804 - -delta_H 273.776 kJ/mol # Calculated enthalpy of reaction DyO2- -# Enthalpy of formation: -237.7 kcal/mol - -analytic 7.7395e+001 4.4204e-004 -1.3570e+004 -2.4546e+001 -4.2320e+005 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Dy+++ = DyO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -24.8309 - -delta_H 217.71 kJ/mol # Calculated enthalpy of reaction DyO2H -# Enthalpy of formation: -251.1 kcal/mol - -analytic 3.3576e+002 4.6004e-002 -2.2868e+004 -1.2027e+002 -3.5693e+002 -# -Range: 0-300 - -1.0000 H2O + 1.0000 Dy+++ = DyOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.8342 - -delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction DyOH+2 -# Enthalpy of formation: -216.5 kcal/mol - -analytic 7.0856e+001 1.2473e-002 -6.2419e+003 -2.4841e+001 -9.7420e+001 -# -Range: 0-300 - -1.0000 HPO4-- + 1.0000 Dy+++ = DyPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k +0.1782 - -delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Dy+++ = DySO4+ - -llnl_gamma 4.0 - log_k +3.6430 - -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction DySO4+ -# Enthalpy of formation: -379 kcal/mol - -analytic 3.0672e+002 8.6459e-002 -9.0386e+003 -1.2063e+002 -1.4113e+002 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Er+++ = Er(CH3COO)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.9844 - -delta_H -32.8026 kJ/mol # Calculated enthalpy of reaction Er(CH3COO)2+ -# Enthalpy of formation: -408.54 kcal/mol - -analytic -3.1458e+001 1.4715e-003 -1.0556e+003 9.1586e+000 6.1669e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Er+++ = Er(CH3COO)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.3783 - -delta_H -55.187 kJ/mol # Calculated enthalpy of reaction Er(CH3COO)3 -# Enthalpy of formation: -529.99 kcal/mol - -analytic -2.1575e+001 5.9740e-003 -2.0489e+003 3.3624e+000 8.8933e+005 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 Er+++ = Er(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.2576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er(CO3)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Er+++ = Er(HPO4)2- - -llnl_gamma 4.0 - log_k +10.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er(HPO4)2- -# Enthalpy of formation: -0 kcal/mol - -# Redundant with ErO2- -#4.0000 H2O + 1.0000 Er+++ = Er(OH)4- +4.0000 H+ -# -llnl_gamma 4.0 -# log_k -32.5803 -# -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)4- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Er+++ = Er(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.2437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Er+++ = Er(SO4)2- - -llnl_gamma 4.0 - log_k +5.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Er+++ + 1.0000 CH3COOH = ErCH3COO++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.1184 - -delta_H -16.4013 kJ/mol # Calculated enthalpy of reaction ErCH3COO+2 -# Enthalpy of formation: -288.52 kcal/mol - -analytic -1.2519e+001 1.5558e-003 -8.5344e+002 3.5918e+000 3.4888e+005 -# -Range: 0-300 - -1.0000 HCO3- + 1.0000 Er+++ = ErCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.1858 - -delta_H 87.0188 kJ/mol # Calculated enthalpy of reaction ErCO3+ -# Enthalpy of formation: -312.6 kcal/mol - -analytic 2.3838e+002 5.4549e-002 -6.9433e+003 -9.4373e+001 -1.0841e+002 -# -Range: 0-300 - -1.0000 Er+++ + 1.0000 Cl- = ErCl++ - -llnl_gamma 4.5 - log_k +0.3086 - -delta_H 12.6901 kJ/mol # Calculated enthalpy of reaction ErCl+2 -# Enthalpy of formation: -205.4 kcal/mol - -analytic 7.4113e+001 3.7462e-002 -1.5300e+003 -3.2257e+001 -2.3896e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Er+++ = ErCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 15.3385 kJ/mol # Calculated enthalpy of reaction ErCl2+ -# Enthalpy of formation: -244.7 kcal/mol - -analytic 2.0259e+002 7.8907e-002 -4.8271e+003 -8.4835e+001 -7.5382e+001 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Er+++ = ErCl3 - -llnl_gamma 3.0 - log_k -0.4669 - -delta_H 5.01662 kJ/mol # Calculated enthalpy of reaction ErCl3 -# Enthalpy of formation: -287.1 kcal/mol - -analytic 3.9721e+002 1.2757e-001 -1.0045e+004 -1.6244e+002 -1.5686e+002 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 Er+++ = ErCl4- - -llnl_gamma 4.0 - log_k -0.8913 - -delta_H -20.7861 kJ/mol # Calculated enthalpy of reaction ErCl4- -# Enthalpy of formation: -333.2 kcal/mol - -analytic 4.3471e+002 1.2627e-001 -1.0669e+004 -1.7677e+002 -1.6660e+002 -# -Range: 0-300 - -1.0000 F- + 1.0000 Er+++ = ErF++ - -llnl_gamma 4.5 - log_k +4.7352 - -delta_H 24.058 kJ/mol # Calculated enthalpy of reaction ErF+2 -# Enthalpy of formation: -242.9 kcal/mol - -analytic 9.7079e+001 4.1707e-002 -2.6028e+003 -3.8805e+001 -4.0643e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 Er+++ = ErF2+ - -llnl_gamma 4.0 - log_k +8.2976 - -delta_H 12.9704 kJ/mol # Calculated enthalpy of reaction ErF2+ -# Enthalpy of formation: -325.7 kcal/mol - -analytic 2.2892e+002 8.3842e-002 -5.2174e+003 -9.2172e+001 -8.1481e+001 -# -Range: 0-300 - -3.0000 F- + 1.0000 Er+++ = ErF3 - -llnl_gamma 3.0 - log_k +10.9071 - -delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction ErF3 -# Enthalpy of formation: -411.9 kcal/mol - -analytic 4.2782e+002 1.3425e-001 -9.7064e+003 -1.7148e+002 -1.5158e+002 -# -Range: 0-300 - -4.0000 F- + 1.0000 Er+++ = ErF4- - -llnl_gamma 4.0 - log_k +13.0768 - -delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction ErF4- -# Enthalpy of formation: -503.5 kcal/mol - -analytic 4.6524e+002 1.3372e-001 -9.1895e+003 -1.8636e+002 -1.4353e+002 -# -Range: 0-300 - -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Er+++ = ErH2PO4++ - -llnl_gamma 4.5 - log_k +9.4484 - -delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction ErH2PO4+2 -# Enthalpy of formation: -482.2 kcal/mol - -analytic 1.0254e+002 6.2786e-002 6.3590e+002 -4.6029e+001 9.8920e+000 -# -Range: 0-300 - -1.0000 HCO3- + 1.0000 Er+++ = ErHCO3++ - -llnl_gamma 4.5 - log_k +1.7724 - -delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction ErHCO3+2 -# Enthalpy of formation: -332.2 kcal/mol - -analytic 3.2450e+001 3.0822e-002 3.1601e+002 -1.6528e+001 4.9212e+000 -# -Range: 0-300 - -1.0000 HPO4-- + 1.0000 Er+++ = ErHPO4+ - -llnl_gamma 4.0 - log_k +5.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction ErHPO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 Er+++ = ErNO3++ - -llnl_gamma 4.5 - log_k +0.1415 - -delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction ErNO3+2 -# Enthalpy of formation: -226 kcal/mol - -analytic 1.0381e+001 2.4710e-002 2.5752e+003 -1.0596e+001 4.0181e+001 -# -Range: 0-300 - -1.0000 H2O + 1.0000 Er+++ = ErO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -15.9705 - -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction ErO+ -# Enthalpy of formation: -211.6 kcal/mol - -analytic 1.7556e+002 2.8655e-002 -1.3134e+004 -6.3050e+001 -2.0499e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Er+++ = ErO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -32.6008 - -delta_H 266.245 kJ/mol # Calculated enthalpy of reaction ErO2- -# Enthalpy of formation: -241.5 kcal/mol - -analytic 1.4987e+002 9.1241e-003 -1.8521e+004 -4.9740e+001 -2.8905e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Er+++ = ErO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -24.3178 - -delta_H 212.689 kJ/mol # Calculated enthalpy of reaction ErO2H -# Enthalpy of formation: -254.3 kcal/mol - -analytic 3.1493e+002 4.4381e-002 -2.1821e+004 -1.1287e+002 -3.4059e+002 -# -Range: 0-300 - -1.0000 H2O + 1.0000 Er+++ = ErOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.7609 - -delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction ErOH+2 -# Enthalpy of formation: -219 kcal/mol - -analytic 5.7142e+001 1.0986e-002 -5.6684e+003 -1.9867e+001 -8.8467e+001 -# -Range: 0-300 - -1.0000 HPO4-- + 1.0000 Er+++ = ErPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k +0.3782 - -delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Er+++ = ErSO4+ - -llnl_gamma 4.0 - log_k +3.5697 - -delta_H 20.3008 kJ/mol # Calculated enthalpy of reaction ErSO4+ -# Enthalpy of formation: -381.048 kcal/mol - -analytic 3.0363e+002 8.5667e-002 -8.9667e+003 -1.1942e+002 -1.4001e+002 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Eu+++ = Eu(CH3COO)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.6912 - -delta_H -28.3257 kJ/mol # Calculated enthalpy of reaction Eu(CH3COO)2+ -# Enthalpy of formation: -383.67 kcal/mol - -analytic -2.7589e+001 1.5772e-003 -1.1008e+003 7.9899e+000 5.6652e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Eu+++ = Eu(CH3COO)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -7.9824 - -delta_H -47.3629 kJ/mol # Calculated enthalpy of reaction Eu(CH3COO)3 -# Enthalpy of formation: -504.32 kcal/mol - -analytic -3.7470e+001 1.9276e-003 -1.0318e+003 9.7078e+000 7.4558e+005 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 Eu+++ = Eu(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -8.3993 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)2- -# Enthalpy of formation: -0 kcal/mol - -3.0000 HCO3- + 1.0000 Eu+++ = Eu(CO3)3--- +3.0000 H+ - -llnl_gamma 4.0 - log_k -16.8155 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)3-3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Eu+++ = Eu(HPO4)2- - -llnl_gamma 4.0 - log_k +9.6000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(HPO4)2- -# Enthalpy of formation: -0 kcal/mol - -# Redundant with EuO+ -#2.0000 H2O + 1.0000 Eu+++ = Eu(OH)2+ +2.0000 H+ -# -llnl_gamma 4.0 -# log_k -14.8609 -# -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2+ -## Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 HCO3- + 1.0000 Eu+++ = Eu(OH)2CO3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -17.8462 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2CO3- -# Enthalpy of formation: -0 kcal/mol - -# Redundant with EuO2H -#3.0000 H2O + 1.0000 Eu+++ = Eu(OH)3 +3.0000 H+ -# -llnl_gamma 3.0 -# log_k -24.1253 -# -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)3 -## Enthalpy of formation: -0 kcal/mol - -# Redundant with EuO2- -#4.0000 H2O + 1.0000 Eu+++ = Eu(OH)4- +4.0000 H+ -# -llnl_gamma 4.0 -# log_k -36.5958 -# -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)4- -## Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Eu+++ = Eu(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.9837 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Eu+++ = Eu(SO4)2- - -llnl_gamma 4.0 - log_k +5.4693 - -delta_H 25.627 kJ/mol # Calculated enthalpy of reaction Eu(SO4)2- -# Enthalpy of formation: -2399 kJ/mol - -analytic 4.5178e+002 1.2285e-001 -1.3400e+004 -1.7697e+002 -2.0922e+002 -# -Range: 0-300 - -2.0000 H2O + 2.0000 Eu+++ = Eu2(OH)2++++ +2.0000 H+ - -llnl_gamma 5.5 - log_k -6.9182 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu2(OH)2+4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Eu+++ + 1.0000 Br- = EuBr++ - -llnl_gamma 4.5 - log_k +0.5572 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuBr+2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 Br- + 1.0000 Eu+++ = EuBr2+ - -llnl_gamma 4.0 - log_k +0.2145 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuBr2+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Eu+++ + 1.0000 BrO3- = EuBrO3++ - -llnl_gamma 4.5 - log_k +4.5823 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuBrO3+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Eu+++ + 1.0000 CH3COOH = EuCH3COO++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -1.9571 - -delta_H -14.5603 kJ/mol # Calculated enthalpy of reaction EuCH3COO+2 -# Enthalpy of formation: -264.28 kcal/mol - -analytic -1.5090e+001 1.0352e-003 -6.4435e+002 4.6225e+000 3.1649e+005 -# -Range: 0-300 - -1.0000 HCO3- + 1.0000 Eu+++ = EuCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.4057 - -delta_H 90.7844 kJ/mol # Calculated enthalpy of reaction EuCO3+ -# Enthalpy of formation: -287.9 kcal/mol - -analytic 2.3548e+002 5.3819e-002 -6.9908e+003 -9.3137e+001 -1.0915e+002 -# -Range: 0-300 - -1.0000 Eu++ + 1.0000 Cl- = EuCl+ - -llnl_gamma 4.0 - log_k +0.3819 - -delta_H 8.50607 kJ/mol # Calculated enthalpy of reaction EuCl+ -# Enthalpy of formation: -164 kcal/mol - -analytic 6.8695e+001 3.7619e-002 -1.0809e+003 -3.0665e+001 -1.6887e+001 -# -Range: 0-300 - -1.0000 Eu+++ + 1.0000 Cl- = EuCl++ - -llnl_gamma 4.5 - log_k +0.3086 - -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction EuCl+2 -# Enthalpy of formation: -181.3 kcal/mol - -analytic 7.9275e+001 3.7878e-002 -1.7895e+003 -3.4041e+001 -2.7947e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Eu++ = EuCl2 - -llnl_gamma 3.0 - log_k +1.2769 - -delta_H 5.71534 kJ/mol # Calculated enthalpy of reaction EuCl2 -# Enthalpy of formation: -204.6 kcal/mol - -analytic 1.0474e+002 6.7132e-002 -7.0448e+002 -4.8928e+001 -1.1024e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Eu+++ = EuCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 18.6857 kJ/mol # Calculated enthalpy of reaction EuCl2+ -# Enthalpy of formation: -220.1 kcal/mol - -analytic 2.1758e+002 8.0336e-002 -5.5499e+003 -9.0087e+001 -8.6665e+001 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Eu+++ = EuCl3 - -llnl_gamma 3.0 - log_k -0.4669 - -delta_H 11.2926 kJ/mol # Calculated enthalpy of reaction EuCl3 -# Enthalpy of formation: -261.8 kcal/mol - -analytic 4.2075e+002 1.2890e-001 -1.1288e+004 -1.7043e+002 -1.7627e+002 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Eu++ = EuCl3- - -llnl_gamma 4.0 - log_k +2.0253 - -delta_H -3.76978 kJ/mol # Calculated enthalpy of reaction EuCl3- -# Enthalpy of formation: -246.8 kcal/mol - -analytic 1.1546e+001 6.4683e-002 3.7299e+003 -1.6672e+001 5.8196e+001 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 Eu+++ = EuCl4- - -llnl_gamma 4.0 - log_k -0.8913 - -delta_H -9.90771 kJ/mol # Calculated enthalpy of reaction EuCl4- -# Enthalpy of formation: -306.8 kcal/mol - -analytic 4.8122e+002 1.3081e-001 -1.2950e+004 -1.9302e+002 -2.0222e+002 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 Eu++ = EuCl4-- - -llnl_gamma 4.0 - log_k +2.8470 - -delta_H -19.9493 kJ/mol # Calculated enthalpy of reaction EuCl4-2 -# Enthalpy of formation: -290.6 kcal/mol - -analytic -1.2842e+002 5.0789e-002 9.8815e+003 3.3565e+001 1.5423e+002 -# -Range: 0-300 - -1.0000 F- + 1.0000 Eu++ = EuF+ - -llnl_gamma 4.0 - log_k -1.3487 - -delta_H 16.9452 kJ/mol # Calculated enthalpy of reaction EuF+ -# Enthalpy of formation: -202.2 kcal/mol - -analytic 6.2412e+001 3.5839e-002 -1.3660e+003 -2.8223e+001 -2.1333e+001 -# -Range: 0-300 - -1.0000 F- + 1.0000 Eu+++ = EuF++ - -llnl_gamma 4.5 - log_k +4.4420 - -delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction EuF+2 -# Enthalpy of formation: -219.2 kcal/mol - -analytic 1.0063e+002 4.1834e-002 -2.7355e+003 -4.0195e+001 -4.2714e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 Eu++ = EuF2 - -llnl_gamma 3.0 - log_k -2.0378 - -delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction EuF2 -# Enthalpy of formation: -282.2 kcal/mol - -analytic 1.2065e+002 7.1705e-002 -1.7998e+003 -5.5760e+001 -2.8121e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 Eu+++ = EuF2+ - -llnl_gamma 4.0 - log_k +7.7112 - -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction EuF2+ -# Enthalpy of formation: -301.7 kcal/mol - -analytic 2.4099e+002 8.4714e-002 -5.7702e+003 -9.6640e+001 -9.0109e+001 -# -Range: 0-300 - -3.0000 F- + 1.0000 Eu+++ = EuF3 - -llnl_gamma 3.0 - log_k +10.1741 - -delta_H -8.9956 kJ/mol # Calculated enthalpy of reaction EuF3 -# Enthalpy of formation: -387.3 kcal/mol - -analytic 4.5022e+002 1.3560e-001 -1.0801e+004 -1.7951e+002 -1.6867e+002 -# -Range: 0-300 - -3.0000 F- + 1.0000 Eu++ = EuF3- - -llnl_gamma 4.0 - log_k -2.5069 - -delta_H 3.5564 kJ/mol # Calculated enthalpy of reaction EuF3- -# Enthalpy of formation: -365.7 kcal/mol - -analytic -2.8441e+001 5.5972e-002 4.4573e+003 -2.2782e+000 6.9558e+001 -# -Range: 0-300 - -4.0000 F- + 1.0000 Eu+++ = EuF4- - -llnl_gamma 4.0 - log_k +12.1239 - -delta_H -52.3 kJ/mol # Calculated enthalpy of reaction EuF4- -# Enthalpy of formation: -477.8 kcal/mol - -analytic 5.0246e+002 1.3629e-001 -1.1092e+004 -1.9952e+002 -1.7323e+002 -# -Range: 0-300 - -4.0000 F- + 1.0000 Eu++ = EuF4-- - -llnl_gamma 4.0 - log_k -2.8294 - -delta_H -37.656 kJ/mol # Calculated enthalpy of reaction EuF4-2 -# Enthalpy of formation: -455.7 kcal/mol - -analytic -1.8730e+002 3.9237e-002 1.2303e+004 5.3179e+001 1.9204e+002 -# -Range: 0-300 - -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Eu+++ = EuH2PO4++ - -llnl_gamma 4.5 - log_k +9.4484 - -delta_H -17.0916 kJ/mol # Calculated enthalpy of reaction EuH2PO4+2 -# Enthalpy of formation: -457.6 kcal/mol - -analytic 1.0873e+002 6.3416e-002 2.7202e+002 -4.8113e+001 4.2122e+000 -# -Range: 0-300 - -1.0000 HCO3- + 1.0000 Eu+++ = EuHCO3++ - -llnl_gamma 4.5 - log_k +1.6258 - -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction EuHCO3+2 -# Enthalpy of formation: -307.5 kcal/mol - -analytic 3.9266e+001 3.1608e-002 -9.8731e+001 -1.8875e+001 -1.5524e+000 -# -Range: 0-300 - -1.0000 HPO4-- + 1.0000 Eu+++ = EuHPO4+ - -llnl_gamma 4.0 - log_k +5.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuHPO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 IO3- + 1.0000 Eu+++ = EuIO3++ - -llnl_gamma 4.5 - log_k +2.1560 - -delta_H 11.8314 kJ/mol # Calculated enthalpy of reaction EuIO3+2 -# Enthalpy of formation: -814.927 kJ/mol - -analytic 1.4970e+002 4.7369e-002 -4.1559e+003 -5.9687e+001 -6.4893e+001 -# -Range: 0-300 - -1.0000 NO3- + 1.0000 Eu+++ = EuNO3++ - -llnl_gamma 4.5 - log_k +0.8745 - -delta_H -32.0955 kJ/mol # Calculated enthalpy of reaction EuNO3+2 -# Enthalpy of formation: -201.8 kcal/mol - -analytic 1.7398e+001 2.5467e-002 2.2683e+003 -1.2810e+001 3.5389e+001 -# -Range: 0-300 - -1.0000 H2O + 1.0000 Eu+++ = EuO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -16.337 - -delta_H 110.947 kJ/mol # Calculated enthalpy of reaction EuO+ -# Enthalpy of formation: -186.5 kcal/mol - -analytic 1.8876e+002 3.0194e-002 -1.3836e+004 -6.7770e+001 -2.1595e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Eu+++ = EuO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -34.5066 - -delta_H 281.307 kJ/mol # Calculated enthalpy of reaction EuO2- -# Enthalpy of formation: -214.1 kcal/mol - -analytic 7.5244e+001 3.7089e-004 -1.3587e+004 -2.3859e+001 -4.6713e+005 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Eu+++ = EuO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -25.4173 - -delta_H 222.313 kJ/mol # Calculated enthalpy of reaction EuO2H -# Enthalpy of formation: -228.2 kcal/mol - -analytic 3.6754e+002 5.3868e-002 -2.4034e+004 -1.3272e+002 -3.7514e+002 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 H2O + 1.0000 Eu+++ = EuOH(CO3)2-- +3.0000 H+ - -llnl_gamma 4.0 - log_k -15.176 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuOH(CO3)2-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Eu+++ = EuOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.9075 - -delta_H 78.0065 kJ/mol # Calculated enthalpy of reaction EuOH+2 -# Enthalpy of formation: -194.373 kcal/mol - -analytic 6.7691e+001 1.2066e-002 -6.1871e+003 -2.3617e+001 -9.6563e+001 -# -Range: 0-300 - -1.0000 HCO3- + 1.0000 H2O + 1.0000 Eu+++ = EuOHCO3 +2.0000 H+ - -llnl_gamma 3.0 - log_k -8.4941 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 Eu+++ = EuPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k -0.1218 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Eu+++ = EuSO4+ - -llnl_gamma 4.0 - log_k +3.6430 - -delta_H 62.3416 kJ/mol # Calculated enthalpy of reaction EuSO4+ -# Enthalpy of formation: -347.2 kcal/mol - -analytic 3.0587e+002 8.6208e-002 -9.0387e+003 -1.2026e+002 -1.4113e+002 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Fe++ = Fe(CH3COO)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -7.0295 - -delta_H -20.2924 kJ/mol # Calculated enthalpy of reaction Fe(CH3COO)2 -# Enthalpy of formation: -259.1 kcal/mol - -analytic -2.9862e+001 1.3901e-003 -1.6908e+003 8.6283e+000 6.0125e+005 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Fe++ = Fe(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -20.6 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Fe+++ = Fe(OH)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -5.67 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2+ -# Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Fe+++ = Fe(OH)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -12 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3 -# Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Fe++ = Fe(OH)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -31 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3- -# Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 Fe+++ = Fe(OH)4- +4.0000 H+ - -llnl_gamma 4.0 - log_k -21.6 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4- -# Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 Fe++ = Fe(OH)4-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -46 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4-2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Fe+++ = Fe(SO4)2- - -llnl_gamma 4.0 - log_k +3.2137 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 2.0000 Fe+++ = Fe2(OH)2++++ +2.0000 H+ - -llnl_gamma 5.5 - log_k -2.95 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe2(OH)2+4 -# Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 3.0000 Fe+++ = Fe3(OH)4+5 +4.0000 H+ - -llnl_gamma 6.0 - log_k -6.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe3(OH)4+5 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Fe++ + 1.0000 CH3COOH = FeCH3COO+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.4671 - -delta_H -3.80744 kJ/mol # Calculated enthalpy of reaction FeCH3COO+ -# Enthalpy of formation: -139.06 kcal/mol - -analytic -1.3781e+001 9.6253e-004 -7.5310e+002 4.0135e+000 2.3416e+005 -# -Range: 0-300 - -1.0000 HCO3- + 1.0000 Fe++ = FeCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -5.5988 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeCO3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 HCO3- + 1.0000 Fe+++ = FeCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -0.6088 - -delta_H -50.208 kJ/mol # Calculated enthalpy of reaction FeCO3+ -# Enthalpy of formation: -188.748 kcal/mol - -analytic 1.7100e+002 8.0413e-002 -4.3217e+002 -7.8449e+001 -6.7948e+000 -# -Range: 0-300 - -1.0000 Fe++ + 1.0000 Cl- = FeCl+ - -llnl_gamma 4.0 - log_k -0.1605 - -delta_H 3.02503 kJ/mol # Calculated enthalpy of reaction FeCl+ -# Enthalpy of formation: -61.26 kcal/mol - -analytic 8.2435e+001 3.7755e-002 -1.4765e+003 -3.5918e+001 -2.3064e+001 -# -Range: 0-300 - -1.0000 Fe+++ + 1.0000 Cl- = FeCl++ - -llnl_gamma 4.5 - log_k -0.8108 - -delta_H 36.6421 kJ/mol # Calculated enthalpy of reaction FeCl+2 -# Enthalpy of formation: -180.018 kJ/mol - -analytic 1.6186e+002 5.9436e-002 -5.1913e+003 -6.5852e+001 -8.1053e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Fe++ = FeCl2 - -llnl_gamma 3.0 - log_k -2.4541 - -delta_H 6.46846 kJ/mol # Calculated enthalpy of reaction FeCl2 -# Enthalpy of formation: -100.37 kcal/mol - -analytic 1.9171e+002 7.8070e-002 -4.1048e+003 -8.2292e+001 -6.4108e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Fe+++ = FeCl2+ - -llnl_gamma 4.0 - log_k +2.1300 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl2+ -# Enthalpy of formation: -0 kcal/mol - -4.0000 Cl- + 1.0000 Fe+++ = FeCl4- - -llnl_gamma 4.0 - log_k -0.79 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4- -# Enthalpy of formation: -0 kcal/mol - -4.0000 Cl- + 1.0000 Fe++ = FeCl4-- - -llnl_gamma 4.0 - log_k -1.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4-2 -# Enthalpy of formation: -0 kcal/mol - -analytic -2.4108e+002 -6.0086e-003 9.7979e+003 8.4084e+001 1.5296e+002 -# -Range: 0-300 - -1.0000 Fe++ + 1.0000 F- = FeF+ - -llnl_gamma 4.0 - log_k +1.3600 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeF+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Fe+++ + 1.0000 F- = FeF++ - -llnl_gamma 4.5 - log_k +4.1365 - -delta_H 14.327 kJ/mol # Calculated enthalpy of reaction FeF+2 -# Enthalpy of formation: -370.601 kJ/mol - -analytic 1.7546e+002 6.3754e-002 -4.3166e+003 -7.1052e+001 -6.7408e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 Fe+++ = FeF2+ - -llnl_gamma 4.0 - log_k +8.3498 - -delta_H 23.9776 kJ/mol # Calculated enthalpy of reaction FeF2+ -# Enthalpy of formation: -696.298 kJ/mol - -analytic 2.9080e+002 1.0393e-001 -7.2118e+003 -1.1688e+002 -1.1262e+002 -# -Range: 0-300 - -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Fe++ = FeH2PO4+ - -llnl_gamma 4.0 - log_k +2.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Fe+++ = FeH2PO4++ - -llnl_gamma 4.5 - log_k +4.1700 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 HCO3- + 1.0000 Fe++ = FeHCO3+ - -llnl_gamma 4.0 - log_k +2.7200 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeHCO3+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 Fe++ = FeHPO4 - -llnl_gamma 3.0 - log_k +3.6000 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 Fe+++ = FeHPO4+ - -llnl_gamma 4.0 - log_k +10.1800 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 NO2- + 1.0000 Fe+++ = FeNO2++ - -llnl_gamma 4.5 - log_k +3.1500 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeNO2+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 Fe+++ = FeNO3++ - -llnl_gamma 4.5 - log_k +1.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeNO3+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Fe++ = FeOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -9.5 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Fe+++ = FeOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.19 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 Fe++ = FePO4- +1.0000 H+ - -llnl_gamma 4.0 - log_k -4.3918 - -delta_H 0 # Not possible to calculate enthalpy of reaction FePO4- -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Fe++ = FeSO4 - -llnl_gamma 3.0 - log_k +2.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeSO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Fe+++ = FeSO4+ - -llnl_gamma 4.0 - log_k +1.9276 - -delta_H 27.181 kJ/mol # Calculated enthalpy of reaction FeSO4+ -# Enthalpy of formation: -932.001 kJ/mol - -analytic 2.5178e+002 1.0080e-001 -6.0977e+003 -1.0483e+002 -9.5223e+001 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Gd+++ = Gd(CH3COO)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.9625 - -delta_H -22.3426 kJ/mol # Calculated enthalpy of reaction Gd(CH3COO)2+ -# Enthalpy of formation: -401.74 kcal/mol - -analytic -4.3124e+001 1.2995e-004 -4.3494e+002 1.3677e+001 5.1224e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Gd+++ = Gd(CH3COO)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.3489 - -delta_H -37.9907 kJ/mol # Calculated enthalpy of reaction Gd(CH3COO)3 -# Enthalpy of formation: -521.58 kcal/mol - -analytic -8.8296e+001 -5.0939e-003 1.2268e+003 2.8513e+001 6.0745e+005 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 Gd+++ = Gd(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.5576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(CO3)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Gd+++ = Gd(HPO4)2- - -llnl_gamma 4.0 - log_k +9.6000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(HPO4)2- -# Enthalpy of formation: -0 kcal/mol - -# Redundant with GdO2- -#4.0000 H2O + 1.0000 Gd+++ = Gd(OH)4- +4.0000 H+ -# -llnl_gamma 4.0 -# log_k -33.8803 -# -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)4- -## Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Gd+++ = Gd(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.9437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Gd+++ = Gd(SO4)2- - -llnl_gamma 4.0 - log_k +5.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Gd+++ + 1.0000 CH3COOH = GdCH3COO++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.1037 - -delta_H -11.7152 kJ/mol # Calculated enthalpy of reaction GdCH3COO+2 -# Enthalpy of formation: -283.1 kcal/mol - -analytic -1.4118e+001 1.6660e-003 -7.5206e+002 4.2614e+000 3.1187e+005 -# -Range: 0-300 - -1.0000 HCO3- + 1.0000 Gd+++ = GdCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.479 - -delta_H 89.9476 kJ/mol # Calculated enthalpy of reaction GdCO3+ -# Enthalpy of formation: -307.6 kcal/mol - -analytic 2.3628e+002 5.4100e-002 -7.0746e+003 -9.3413e+001 -1.1046e+002 -# -Range: 0-300 - -1.0000 Gd+++ + 1.0000 Cl- = GdCl++ - -llnl_gamma 4.5 - log_k +0.3086 - -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction GdCl+2 -# Enthalpy of formation: -200.6 kcal/mol - -analytic 8.0750e+001 3.8524e-002 -1.8591e+003 -3.4621e+001 -2.9034e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Gd+++ = GdCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 21.1961 kJ/mol # Calculated enthalpy of reaction GdCl2+ -# Enthalpy of formation: -239 kcal/mol - -analytic 2.1754e+002 8.0996e-002 -5.6121e+003 -9.0067e+001 -8.7635e+001 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Gd+++ = GdCl3 - -llnl_gamma 3.0 - log_k -0.4669 - -delta_H 15.895 kJ/mol # Calculated enthalpy of reaction GdCl3 -# Enthalpy of formation: -280.2 kcal/mol - -analytic 4.1398e+002 1.2829e-001 -1.1230e+004 -1.6770e+002 -1.7535e+002 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 Gd+++ = GdCl4- - -llnl_gamma 4.0 - log_k -0.8913 - -delta_H -1.53971 kJ/mol # Calculated enthalpy of reaction GdCl4- -# Enthalpy of formation: -324.3 kcal/mol - -analytic 4.7684e+002 1.3157e-001 -1.3068e+004 -1.9118e+002 -2.0405e+002 -# -Range: 0-300 - -1.0000 Gd+++ + 1.0000 F- = GdF++ - -llnl_gamma 4.5 - log_k +4.5886 - -delta_H 21.1292 kJ/mol # Calculated enthalpy of reaction GdF+2 -# Enthalpy of formation: -239.3 kcal/mol - -analytic 1.0060e+002 4.2181e-002 -2.6024e+003 -4.0347e+001 -4.0637e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 Gd+++ = GdF2+ - -llnl_gamma 4.0 - log_k +7.9311 - -delta_H 11.2968 kJ/mol # Calculated enthalpy of reaction GdF2+ -# Enthalpy of formation: -321.8 kcal/mol - -analytic 2.3793e+002 8.4732e-002 -5.4950e+003 -9.5689e+001 -8.5815e+001 -# -Range: 0-300 - -3.0000 F- + 1.0000 Gd+++ = GdF3 - -llnl_gamma 3.0 - log_k +10.4673 - -delta_H -11.506 kJ/mol # Calculated enthalpy of reaction GdF3 -# Enthalpy of formation: -407.4 kcal/mol - -analytic 4.4257e+002 1.3500e-001 -1.0377e+004 -1.7680e+002 -1.6205e+002 -# -Range: 0-300 - -4.0000 F- + 1.0000 Gd+++ = GdF4- - -llnl_gamma 4.0 - log_k +12.4904 - -delta_H -52.3 kJ/mol # Calculated enthalpy of reaction GdF4- -# Enthalpy of formation: -497.3 kcal/mol - -analytic 4.9026e+002 1.3534e-001 -1.0586e+004 -1.9501e+002 -1.6533e+002 -# -Range: 0-300 - -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Gd+++ = GdH2PO4++ - -llnl_gamma 4.5 - log_k +9.4484 - -delta_H -14.9996 kJ/mol # Calculated enthalpy of reaction GdH2PO4+2 -# Enthalpy of formation: -476.6 kcal/mol - -analytic 1.1058e+002 6.4124e-002 1.3451e+002 -4.8758e+001 2.0660e+000 -# -Range: 0-300 - -1.0000 HCO3- + 1.0000 Gd+++ = GdHCO3++ - -llnl_gamma 4.5 - log_k +1.6991 - -delta_H 10.0332 kJ/mol # Calculated enthalpy of reaction GdHCO3+2 -# Enthalpy of formation: -326.7 kcal/mol - -analytic 4.1973e+001 3.2521e-002 -2.3475e+002 -1.9864e+001 -3.6757e+000 -# -Range: 0-300 - -1.0000 HPO4-- + 1.0000 Gd+++ = GdHPO4+ - -llnl_gamma 4.0 - log_k -185.109 - -delta_H 0 # Not possible to calculate enthalpy of reaction GdHPO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 Gd+++ = GdNO3++ - -llnl_gamma 4.5 - log_k +0.4347 - -delta_H -25.8195 kJ/mol # Calculated enthalpy of reaction GdNO3+2 -# Enthalpy of formation: -219.8 kcal/mol - -analytic 2.0253e+001 2.6372e-002 1.8785e+003 -1.3723e+001 2.9306e+001 -# -Range: 0-300 - -1.0000 H2O + 1.0000 Gd+++ = GdO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -16.337 - -delta_H 113.039 kJ/mol # Calculated enthalpy of reaction GdO+ -# Enthalpy of formation: -205.5 kcal/mol - -analytic 2.0599e+002 3.2521e-002 -1.4547e+004 -7.4048e+001 -2.2705e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Gd+++ = GdO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -34.4333 - -delta_H 283.817 kJ/mol # Calculated enthalpy of reaction GdO2- -# Enthalpy of formation: -233 kcal/mol - -analytic 1.2067e+002 6.6276e-003 -1.5531e+004 -4.0448e+001 -4.3587e+005 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Gd+++ = GdO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -25.2707 - -delta_H 224.405 kJ/mol # Calculated enthalpy of reaction GdO2H -# Enthalpy of formation: -247.2 kcal/mol - -analytic 3.6324e+002 4.7938e-002 -2.4275e+004 -1.2988e+002 -3.7889e+002 -# -Range: 0-300 - -1.0000 H2O + 1.0000 Gd+++ = GdOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.9075 - -delta_H 79.9855 kJ/mol # Calculated enthalpy of reaction GdOH+2 -# Enthalpy of formation: -213.4 kcal/mol - -analytic 8.3265e+001 1.4153e-002 -6.8229e+003 -2.9301e+001 -1.0649e+002 -# -Range: 0-300 - -1.0000 HPO4-- + 1.0000 Gd+++ = GdPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k -0.1218 - -delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Gd+++ = GdSO4+ - -llnl_gamma 4.0 - log_k -3.687 - -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction GdSO4+ -# Enthalpy of formation: -376.8 kcal/mol - -analytic 3.0783e+002 8.6798e-002 -1.1246e+004 -1.2109e+002 -1.7557e+002 -# -Range: 0-300 - -1.0000 O_phthalate-2 + 1.0000 H+ = H(O_phthalate)- - -llnl_gamma 4.0 - log_k +5.4080 - -delta_H 0 # Not possible to calculate enthalpy of reaction H(O_phthalate)- -# Enthalpy of formation: -0 kcal/mol - -2.0000 H+ + 1.0000 CrO4-- = H2CrO4 - -llnl_gamma 3.0 - log_k +5.1750 - -delta_H 42.8274 kJ/mol # Calculated enthalpy of reaction H2CrO4 -# Enthalpy of formation: -200.364 kcal/mol - -analytic 4.2958e+002 1.4939e-001 -1.1474e+004 -1.7396e+002 -1.9499e+002 -# -Range: 0-200 - -2.0000 H+ + 2.0000 F- = H2F2 - -llnl_gamma 3.0 - log_k +6.7680 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2F2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 2.0000 H+ = H2P2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +12.0709 - -delta_H 19.7192 kJ/mol # Calculated enthalpy of reaction H2P2O7-2 -# Enthalpy of formation: -544.6 kcal/mol - -analytic 1.4825e+002 6.7021e-002 -2.8329e+003 -5.9251e+001 -4.4248e+001 -# -Range: 0-300 - -3.0000 H+ + 1.0000 HPO4-- + 1.0000 F- = H2PO3F +1.0000 H2O - -llnl_gamma 3.0 - log_k +12.1047 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2PO3F -# Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 H+ = H2PO4- - -llnl_gamma 4.0 - log_k +7.2054 - -delta_H -4.20492 kJ/mol # Calculated enthalpy of reaction H2PO4- -# Enthalpy of formation: -309.82 kcal/mol - -analytic 8.2149e+001 3.4077e-002 -1.0431e+003 -3.2970e+001 -1.6301e+001 -# -Range: 0-300 - -#1.0000 HS- + 1.0000 H+ = H2S -# -llnl_gamma 3.0 -# log_k +6.99 -# -analytic 1.2833e+002 5.1641e-002 -1.1681e+003 -5.3665e+001 -1.8266e+001 -# -Range: 0-300 -# these (above) H2S values are from -# Suleimenov & Seward, Geochim. Cosmochim. Acta, v. 61, p. 5187-5198. -# values below are the original Thermo.com.v8.r6.230 data from somewhere - -1.0000 HS- + 1.0000 H+ = H2S - -llnl_gamma 3.0 - log_k +6.9877 - -delta_H -21.5518 kJ/mol # Calculated enthalpy of reaction H2S -# Enthalpy of formation: -9.001 kcal/mol - -analytic 3.9283e+001 2.8727e-002 1.3477e+003 -1.8331e+001 2.1018e+001 -# -Range: 0-300 - -2.0000 H+ + 1.0000 SO3-- = H2SO3 - -llnl_gamma 3.0 - log_k +9.2132 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2SO3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H+ + 1.0000 SO4-- = H2SO4 - -llnl_gamma 3.0 - log_k -1.0209 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2SO4 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H+ + 1.0000 Se-- = H2Se - -llnl_gamma 3.0 - log_k +18.7606 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2Se -# Enthalpy of formation: 19.412 kJ/mol - -analytic 3.6902e+002 1.2855e-001 -5.5900e+003 -1.4946e+002 -9.5054e+001 -# -Range: 0-200 - -2.0000 H+ + 1.0000 SeO3-- = H2SeO3 - -llnl_gamma 3.0 - log_k +9.8589 - -delta_H 1.7238 kJ/mol # Calculated enthalpy of reaction H2SeO3 -# Enthalpy of formation: -507.469 kJ/mol - -analytic 2.7850e+002 1.0460e-001 -5.4934e+003 -1.1371e+002 -9.3383e+001 -# -Range: 0-200 - -2.0000 H2O + 1.0000 SiO2 = H2SiO4-- +2.0000 H+ - -llnl_gamma 4.0 - log_k -22.96 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2SiO4-2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H+ + 1.0000 TcO4-- = H2TcO4 - -llnl_gamma 3.0 - log_k +9.0049 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2TcO4 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 VO2+ = H2VO4- + 2.0000 H+ - -llnl_gamma 4.0 - log_k -7.0922 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2VO4- -# Enthalpy of formation: -0 kcal/mol - -analytic 1.7105e+001 -1.7503e-002 -4.2671e+003 -1.8910e+000 -6.6589e+001 -# -Range: 0-300 - -1.0000 H2AsO4- + 1.0000 H+ = H3AsO4 - -llnl_gamma 3.0 - log_k +2.2492 - -delta_H 7.17876 kJ/mol # Calculated enthalpy of reaction H3AsO4 -# Enthalpy of formation: -902.381 kJ/mol - -analytic 1.4043e+002 4.6288e-002 -3.5868e+003 -5.6560e+001 -6.0957e+001 -# -Range: 0-200 - -3.0000 H+ + 2.0000 HPO4-- = H3P2O7- +1.0000 H2O - -llnl_gamma 4.0 - log_k +14.4165 - -delta_H 21.8112 kJ/mol # Calculated enthalpy of reaction H3P2O7- -# Enthalpy of formation: -544.1 kcal/mol - -analytic 2.3157e+002 1.0161e-001 -4.3723e+003 -9.4050e+001 -6.8295e+001 -# -Range: 0-300 - -2.0000 H+ + 1.0000 HPO4-- = H3PO4 - -llnl_gamma 3.0 - log_k +9.3751 - -delta_H 3.74468 kJ/mol # Calculated enthalpy of reaction H3PO4 -# Enthalpy of formation: -307.92 kcal/mol - -analytic 1.8380e+002 6.7320e-002 -3.7792e+003 -7.3463e+001 -5.9025e+001 -# -Range: 0-300 - -8.0000 H2O + 4.0000 SiO2 = H4(H2SiO4)4---- +4.0000 H+ - -llnl_gamma 4.0 - log_k -35.94 - -delta_H 0 # Not possible to calculate enthalpy of reaction H4(H2SiO4)4-4 -# Enthalpy of formation: -0 kcal/mol - -4.0000 H+ + 2.0000 HPO4-- = H4P2O7 +1.0000 H2O - -llnl_gamma 3.0 - log_k +15.9263 - -delta_H 29.7226 kJ/mol # Calculated enthalpy of reaction H4P2O7 -# Enthalpy of formation: -2268.6 kJ/mol - -analytic 6.9026e+002 2.4309e-001 -1.6165e+004 -2.7989e+002 -2.7475e+002 -# -Range: 0-200 - -8.0000 H2O + 4.0000 SiO2 = H6(H2SiO4)4-- +2.0000 H+ - -llnl_gamma 4.0 - log_k -13.64 - -delta_H 0 # Not possible to calculate enthalpy of reaction H6(H2SiO4)4-2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Al+++ = HAlO2 +3.0000 H+ - -llnl_gamma 3.0 - log_k -16.4329 - -delta_H 144.704 kJ/mol # Calculated enthalpy of reaction HAlO2 -# Enthalpy of formation: -230.73 kcal/mol - -analytic 4.2012e+001 1.9980e-002 -7.7847e+003 -1.5470e+001 -1.2149e+002 -# -Range: 0-300 - -1.0000 H2AsO3- + 1.0000 H+ = HAsO2 +1.0000 H2O - -llnl_gamma 3.0 - log_k 9.2792 - -delta_H 0 # Not possible to calculate enthalpy of reaction HAsO2 -# Enthalpy of formation: -0 kcal/mol - -analytic 3.1290e+002 9.3052e-002 -6.5052e+003 -1.2510e+002 -1.1058e+002 -# -Range: 0-200 - -1.0000 H2AsO4- + 1.0000 H+ + 1.0000 F- = HAsO3F- +1.0000 H2O - -llnl_gamma 4.0 - log_k +46.1158 - -delta_H 0 # Not possible to calculate enthalpy of reaction HAsO3F- -# Enthalpy of formation: -0 kcal/mol - -1.0000 H2AsO4- = HAsO4-- +1.0000 H+ - -llnl_gamma 4.0 - log_k -6.7583 - -delta_H 3.22168 kJ/mol # Calculated enthalpy of reaction HAsO4-2 -# Enthalpy of formation: -216.62 kcal/mol - -analytic -8.4546e+001 -3.4630e-002 1.1829e+003 3.3997e+001 1.8483e+001 -# -Range: 0-300 - -3.0000 H+ + 2.0000 HS- + 1.0000 H2AsO3- = HAsS2 +3.0000 H2O - -llnl_gamma 3.0 - log_k +30.4803 - -delta_H 0 # Not possible to calculate enthalpy of reaction HAsS2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 H+ + 1.0000 BrO- = HBrO - -llnl_gamma 3.0 - log_k +8.3889 - -delta_H 0 # Not possible to calculate enthalpy of reaction HBrO -# Enthalpy of formation: -0 kcal/mol - -1.0000 H+ + 1.0000 Cyanide- = HCyanide - -llnl_gamma 3.0 - log_k +9.2359 - -delta_H -43.5136 kJ/mol # Calculated enthalpy of reaction HCyanide -# Enthalpy of formation: 25.6 kcal/mol - -analytic 1.0536e+001 2.3105e-002 3.3038e+003 -7.7786e+000 5.1550e+001 -# -Range: 0-300 - -1.0000 H+ + 1.0000 Cl- = HCl - -llnl_gamma 3.0 - log_k -0.67 - -delta_H 0 # Not possible to calculate enthalpy of reaction HCl -# Enthalpy of formation: -0 kcal/mol - -analytic 4.1893e+002 1.1103e-001 -1.1784e+004 -1.6697e+002 -1.8400e+002 -# -Range: 0-300 - -1.0000 H+ + 1.0000 ClO- = HClO - -llnl_gamma 3.0 - log_k +7.5692 - -delta_H 0 # Not possible to calculate enthalpy of reaction HClO -# Enthalpy of formation: -0 kcal/mol - -1.0000 H+ + 1.0000 ClO2- = HClO2 - -llnl_gamma 3.0 - log_k +3.1698 - -delta_H 0 # Not possible to calculate enthalpy of reaction HClO2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Co++ = HCoO2- +3.0000 H+ - -llnl_gamma 4.0 - log_k -21.243 - -delta_H 0 # Not possible to calculate enthalpy of reaction HCoO2- -# Enthalpy of formation: -0 kcal/mol - -1.0000 H+ + 1.0000 CrO4-- = HCrO4- - -llnl_gamma 4.0 - log_k +6.4944 - -delta_H 2.9288 kJ/mol # Calculated enthalpy of reaction HCrO4- -# Enthalpy of formation: -209.9 kcal/mol - -analytic 4.4944e+001 3.2740e-002 1.8400e+002 -1.9722e+001 2.8578e+000 -# -Range: 0-300 - -1.0000 H+ + 1.0000 F- = HF - -llnl_gamma 3.0 - log_k +3.1681 - -delta_H 13.87 kJ/mol # Calculated enthalpy of reaction HF -# Enthalpy of formation: -76.835 kcal/mol - -analytic 8.6626e+001 3.2861e-002 -2.3026e+003 -3.4559e+001 -3.5956e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 H+ = HF2- - -llnl_gamma 4.0 - log_k +2.5509 - -delta_H 20.7526 kJ/mol # Calculated enthalpy of reaction HF2- -# Enthalpy of formation: -155.34 kcal/mol - -analytic 1.4359e+002 4.0866e-002 -4.6776e+003 -5.5574e+001 -7.3032e+001 -# -Range: 0-300 - -1.0000 IO3- + 1.0000 H+ = HIO3 - -llnl_gamma 3.0 - log_k +0.4915 - -delta_H 0 # Not possible to calculate enthalpy of reaction HIO3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 N3- + 1.0000 H+ = HN3 - -llnl_gamma 3.0 - log_k +4.7001 - -delta_H -15 kJ/mol # Calculated enthalpy of reaction HN3 -# Enthalpy of formation: 260.14 kJ/mol - -analytic 6.9976e+001 2.4359e-002 -7.1947e+002 -2.8339e+001 -1.2242e+001 -# -Range: 0-200 - -1.0000 NO2- + 1.0000 H+ = HNO2 - -llnl_gamma 3.0 - log_k +3.2206 - -delta_H -14.782 kJ/mol # Calculated enthalpy of reaction HNO2 -# Enthalpy of formation: -119.382 kJ/mol - -analytic 1.9653e+000 -1.1603e-004 0.0000e+000 0.0000e+000 1.1569e+005 -# -Range: 0-200 - -1.0000 NO3- + 1.0000 H+ = HNO3 - -llnl_gamma 3.0 - log_k -1.3025 - -delta_H 16.8155 kJ/mol # Calculated enthalpy of reaction HNO3 -# Enthalpy of formation: -45.41 kcal/mol - -analytic 9.9744e+001 3.4866e-002 -3.0975e+003 -4.0830e+001 -4.8363e+001 -# -Range: 0-300 - -2.0000 HPO4-- + 1.0000 H+ = HP2O7--- +1.0000 H2O - -llnl_gamma 4.0 - log_k +5.4498 - -delta_H 23.3326 kJ/mol # Calculated enthalpy of reaction HP2O7-3 -# Enthalpy of formation: -2274.99 kJ/mol - -analytic 3.9159e+002 1.5438e-001 -8.7071e+003 -1.6283e+002 -1.3598e+002 -# -Range: 0-300 - -2.0000 H+ + 1.0000 HPO4-- + 1.0000 F- = HPO3F- +1.0000 H2O - -llnl_gamma 4.0 - log_k +11.2988 - -delta_H 0 # Not possible to calculate enthalpy of reaction HPO3F- -# Enthalpy of formation: -0 kcal/mol - -1.0000 RuO4 + 1.0000 H2O = HRuO5- +1.0000 H+ - -llnl_gamma 4.0 - log_k -11.5244 - -delta_H 0 # Not possible to calculate enthalpy of reaction HRuO5- -# Enthalpy of formation: -0 kcal/mol - -1.0000 H+ + 1.0000 S2O3-- = HS2O3- - -llnl_gamma 4.0 - log_k 1.0139 - -delta_H 0 # Not possible to calculate enthalpy of reaction HS2O3- -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO3-- + 1.0000 H+ = HSO3- - -llnl_gamma 4.0 - log_k +7.2054 - -delta_H 9.33032 kJ/mol # Calculated enthalpy of reaction HSO3- -# Enthalpy of formation: -149.67 kcal/mol - -analytic 5.5899e+001 3.3623e-002 -5.0120e+002 -2.3040e+001 -7.8373e+000 -# -Range: 0-300 - -1.0000 SO4-- + 1.0000 H+ = HSO4- - -llnl_gamma 4.0 - log_k +1.9791 - -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HSO4- -# Enthalpy of formation: -212.5 kcal/mol - -analytic 4.9619e+001 3.0368e-002 -1.1558e+003 -2.1335e+001 -1.8051e+001 -# -Range: 0-300 - -4.0000 HS- + 3.0000 H+ + 2.0000 Sb(OH)3 = HSb2S4- +6.0000 H2O - -llnl_gamma 4.0 - log_k +50.6100 - -delta_H 0 # Not possible to calculate enthalpy of reaction HSb2S4- -# Enthalpy of formation: -0 kcal/mol - -analytic 1.7540e+002 8.2177e-002 1.0786e+004 -7.4874e+001 1.6826e+002 -# -Range: 0-300 - -1.0000 SeO3-- + 1.0000 H+ = HSeO3- - -llnl_gamma 4.0 - log_k +7.2861 - -delta_H -5.35552 kJ/mol # Calculated enthalpy of reaction HSeO3- -# Enthalpy of formation: -122.98 kcal/mol - -analytic 5.0427e+001 3.2250e-002 2.9603e+002 -2.1711e+001 4.6044e+000 -# -Range: 0-300 - -1.0000 SeO4-- + 1.0000 H+ = HSeO4- - -llnl_gamma 4.0 - log_k +1.9058 - -delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction HSeO4- -# Enthalpy of formation: -139 kcal/mol - -analytic 1.4160e+002 3.9801e-002 -4.5392e+003 -5.5088e+001 -7.0872e+001 -# -Range: 0-300 - -1.0000 SiO2 + 1.0000 H2O = HSiO3- +1.0000 H+ - -llnl_gamma 4.0 - log_k -9.9525 - -delta_H 25.991 kJ/mol # Calculated enthalpy of reaction HSiO3- -# Enthalpy of formation: -271.88 kcal/mol - -analytic 6.4211e+001 -2.4872e-002 -1.2707e+004 -1.4681e+001 1.0853e+006 -# -Range: 0-300 - -1.0000 TcO4-- + 1.0000 H+ = HTcO4- - -llnl_gamma 4.0 - log_k +8.7071 - -delta_H 0 # Not possible to calculate enthalpy of reaction HTcO4- -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 VO2+ = HVO4-- +3.0000 H+ - -llnl_gamma 4.0 - log_k -15.1553 - -delta_H 0 # Not possible to calculate enthalpy of reaction HVO4-2 -# Enthalpy of formation: -0 kcal/mol - -analytic -7.0660e+001 -5.2457e-002 -3.5380e+003 3.3534e+001 -5.5186e+001 -# -Range: 0-300 - -5.0000 H2O + 1.0000 Hf++++ = Hf(OH)5- +5.0000 H+ - -llnl_gamma 4.0 - log_k -17.1754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(OH)5- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Hf++++ + 1.0000 H2O = HfOH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -0.2951 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfOH+3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 CH3COOH + 1.0000 Hg++ = Hg(CH3COO)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -2.6242 - -delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Hg(CH3COO)2 -# Enthalpy of formation: -198.78 kcal/mol - -analytic -2.1959e+001 2.7774e-003 -3.2500e+003 7.7351e+000 9.1508e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Hg++ = Hg(CH3COO)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -4.3247 - -delta_H -59.7057 kJ/mol # Calculated enthalpy of reaction Hg(CH3COO)3- -# Enthalpy of formation: -321.9 kcal/mol - -analytic 2.1656e+001 -2.0392e-003 -1.2866e+004 -3.2932e+000 2.3073e+006 -# -Range: 0-300 - -1.0000 Hg++ + 1.0000 CH3COOH = HgCH3COO+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -0.4691 - -delta_H -16.5686 kJ/mol # Calculated enthalpy of reaction HgCH3COO+ -# Enthalpy of formation: -79.39 kcal/mol - -analytic -1.6355e+001 1.9446e-003 -2.6676e+002 5.1978e+000 2.9805e+005 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Ho+++ = Ho(CH3COO)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.9844 - -delta_H -28.1583 kJ/mol # Calculated enthalpy of reaction Ho(CH3COO)2+ -# Enthalpy of formation: -407.93 kcal/mol - -analytic -2.7925e+001 2.5599e-003 -1.4779e+003 8.0785e+000 6.3736e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Ho+++ = Ho(CH3COO)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.3783 - -delta_H -47.5721 kJ/mol # Calculated enthalpy of reaction Ho(CH3COO)3 -# Enthalpy of formation: -528.67 kcal/mol - -analytic -6.5547e+001 -1.1963e-004 -1.8887e+002 1.9796e+001 7.9041e+005 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 Ho+++ = Ho(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.3576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(CO3)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Ho+++ = Ho(HPO4)2- - -llnl_gamma 4.0 - log_k +9.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(HPO4)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Ho+++ = Ho(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.3437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Ho+++ = Ho(SO4)2- - -llnl_gamma 4.0 - log_k +4.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Ho+++ + 1.0000 CH3COOH = HoCH3COO++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.1184 - -delta_H -14.3093 kJ/mol # Calculated enthalpy of reaction HoCH3COO+2 -# Enthalpy of formation: -288.52 kcal/mol - -analytic -1.8265e+001 1.0753e-003 -6.0695e+002 5.7211e+000 3.3055e+005 -# -Range: 0-300 - -1.0000 Ho+++ + 1.0000 HCO3- = HoCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.2591 - -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction HoCO3+ -# Enthalpy of formation: -312.6 kcal/mol - -analytic 2.3773e+002 5.4448e-002 -6.9916e+003 -9.4063e+001 -1.0917e+002 -# -Range: 0-300 - -1.0000 Ho+++ + 1.0000 Cl- = HoCl++ - -llnl_gamma 4.5 - log_k +0.2353 - -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction HoCl+2 -# Enthalpy of formation: -205.6 kcal/mol - -analytic 7.3746e+001 3.7733e-002 -1.5627e+003 -3.2126e+001 -2.4407e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Ho+++ = HoCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 17.8489 kJ/mol # Calculated enthalpy of reaction HoCl2+ -# Enthalpy of formation: -244.6 kcal/mol - -analytic 1.9928e+002 7.9025e-002 -4.7775e+003 -8.3582e+001 -7.4607e+001 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Ho+++ = HoCl3 - -llnl_gamma 3.0 - log_k -0.4669 - -delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction HoCl3 -# Enthalpy of formation: -286.4 kcal/mol - -analytic 3.8608e+002 1.2638e-001 -9.8339e+003 -1.5809e+002 -1.5356e+002 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 Ho+++ = HoCl4- - -llnl_gamma 4.0 - log_k -0.8913 - -delta_H -12.4181 kJ/mol # Calculated enthalpy of reaction HoCl4- -# Enthalpy of formation: -331.7 kcal/mol - -analytic 4.2179e+002 1.2576e-001 -1.0495e+004 -1.7172e+002 -1.6388e+002 -# -Range: 0-300 - -1.0000 Ho+++ + 1.0000 F- = HoF++ - -llnl_gamma 4.5 - log_k +4.7352 - -delta_H 22.3844 kJ/mol # Calculated enthalpy of reaction HoF+2 -# Enthalpy of formation: -243.8 kcal/mol - -analytic 9.5294e+001 4.1702e-002 -2.4460e+003 -3.8296e+001 -3.8195e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 Ho+++ = HoF2+ - -llnl_gamma 4.0 - log_k +8.2976 - -delta_H 11.7152 kJ/mol # Calculated enthalpy of reaction HoF2+ -# Enthalpy of formation: -326.5 kcal/mol - -analytic 2.2330e+002 8.3497e-002 -4.9105e+003 -9.0272e+001 -7.6690e+001 -# -Range: 0-300 - -3.0000 F- + 1.0000 Ho+++ = HoF3 - -llnl_gamma 3.0 - log_k +10.9071 - -delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction HoF3 -# Enthalpy of formation: -412.5 kcal/mol - -analytic 4.1587e+002 1.3308e-001 -9.2193e+003 -1.6717e+002 -1.4398e+002 -# -Range: 0-300 - -4.0000 F- + 1.0000 Ho+++ = HoF4- - -llnl_gamma 4.0 - log_k +13.0035 - -delta_H -57.7392 kJ/mol # Calculated enthalpy of reaction HoF4- -# Enthalpy of formation: -503.4 kcal/mol - -analytic 4.4575e+002 1.3182e-001 -8.5485e+003 -1.7916e+002 -1.3352e+002 -# -Range: 0-300 - -1.0000 Ho+++ + 1.0000 HPO4-- + 1.0000 H+ = HoH2PO4++ - -llnl_gamma 4.5 - log_k +9.4484 - -delta_H -17.9284 kJ/mol # Calculated enthalpy of reaction HoH2PO4+2 -# Enthalpy of formation: -482.1 kcal/mol - -analytic 1.0273e+002 6.3161e-002 5.5160e+002 -4.6035e+001 8.5766e+000 -# -Range: 0-300 - -1.0000 Ho+++ + 1.0000 HCO3- = HoHCO3++ - -llnl_gamma 4.5 - log_k +1.6991 - -delta_H 7.52283 kJ/mol # Calculated enthalpy of reaction HoHCO3+2 -# Enthalpy of formation: -332.1 kcal/mol - -analytic 3.3420e+001 3.1394e-002 1.9804e+002 -1.6859e+001 3.0801e+000 -# -Range: 0-300 - -1.0000 Ho+++ + 1.0000 HPO4-- = HoHPO4+ - -llnl_gamma 4.0 - log_k +5.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction HoHPO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 Ho+++ = HoNO3++ - -llnl_gamma 4.5 - log_k +0.2148 - -delta_H -30.0035 kJ/mol # Calculated enthalpy of reaction HoNO3+2 -# Enthalpy of formation: -225.6 kcal/mol - -analytic 1.1069e+001 2.5142e-002 2.3943e+003 -1.0650e+001 3.7358e+001 -# -Range: 0-300 - -1.0000 Ho+++ + 1.0000 H2O = HoO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -16.0438 - -delta_H 108.437 kJ/mol # Calculated enthalpy of reaction HoO+ -# Enthalpy of formation: -211.4 kcal/mol - -analytic 1.9152e+002 3.0627e-002 -1.3817e+004 -6.8846e+001 -2.1565e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Ho+++ = HoO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -33.4804 - -delta_H 274.613 kJ/mol # Calculated enthalpy of reaction HoO2- -# Enthalpy of formation: -240 kcal/mol - -analytic 1.7987e+002 1.2731e-002 -2.0007e+004 -6.0642e+001 -3.1224e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Ho+++ = HoO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -24.5377 - -delta_H 216.873 kJ/mol # Calculated enthalpy of reaction HoO2H -# Enthalpy of formation: -253.8 kcal/mol - -analytic 3.3877e+002 4.6282e-002 -2.2925e+004 -1.2133e+002 -3.5782e+002 -# -Range: 0-300 - -1.0000 Ho+++ + 1.0000 H2O = HoOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.7609 - -delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction HoOH+2 -# Enthalpy of formation: -219 kcal/mol - -analytic 7.1326e+001 1.2657e-002 -6.2461e+003 -2.5018e+001 -9.7485e+001 -# -Range: 0-300 - -1.0000 Ho+++ + 1.0000 HPO4-- = HoPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k +0.2782 - -delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Ho+++ = HoSO4+ - -llnl_gamma 4.0 - log_k +3.5697 - -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HoSO4+ -# Enthalpy of formation: -381.5 kcal/mol - -analytic 3.0709e+002 8.6579e-002 -9.0693e+003 -1.2078e+002 -1.4161e+002 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 K+ = K(CH3COO)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -10.2914 - -delta_H -1.79912 kJ/mol # Calculated enthalpy of reaction K(CH3COO)2- -# Enthalpy of formation: -292.9 kcal/mol - -analytic -2.3036e+002 -4.6369e-002 7.0305e+003 8.4997e+001 1.0977e+002 -# -Range: 0-300 - -1.0000 K+ + 1.0000 Br- = KBr - -llnl_gamma 3.0 - log_k -1.7372 - -delta_H 12.5102 kJ/mol # Calculated enthalpy of reaction KBr -# Enthalpy of formation: -86.32 kcal/mol - -analytic 1.1320e+002 3.4227e-002 -3.6401e+003 -4.5633e+001 -5.6833e+001 -# -Range: 0-300 - -1.0000 K+ + 1.0000 CH3COOH = KCH3COO +1.0000 H+ - -llnl_gamma 3.0 - log_k -5.0211 - -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction KCH3COO -# Enthalpy of formation: -175.22 kcal/mol - -analytic -2.6676e-001 -3.2675e-003 -1.7143e+003 -7.1907e-003 1.7726e+005 -# -Range: 0-300 - -1.0000 K+ + 1.0000 Cl- = KCl - -llnl_gamma 3.0 - log_k -1.4946 - -delta_H 14.1963 kJ/mol # Calculated enthalpy of reaction KCl -# Enthalpy of formation: -96.81 kcal/mol - -analytic 1.3650e+002 3.8405e-002 -4.4014e+003 -5.4421e+001 -6.8721e+001 -# -Range: 0-300 - -1.0000 K+ + 1.0000 HPO4-- = KHPO4- - -llnl_gamma 4.0 - log_k +0.7800 - -delta_H 0 # Not possible to calculate enthalpy of reaction KHPO4- -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 K+ + 1.0000 H+ = KHSO4 - -llnl_gamma 3.0 - log_k +0.8136 - -delta_H 29.8319 kJ/mol # Calculated enthalpy of reaction KHSO4 -# Enthalpy of formation: -270.54 kcal/mol - -analytic 1.2620e+002 5.7349e-002 -3.3670e+003 -5.3003e+001 -5.2576e+001 -# -Range: 0-300 - -1.0000 K+ + 1.0000 I- = KI - -llnl_gamma 3.0 - log_k -1.598 - -delta_H 9.16296 kJ/mol # Calculated enthalpy of reaction KI -# Enthalpy of formation: -71.68 kcal/mol - -analytic 1.0816e+002 3.3683e-002 -3.2143e+003 -4.4054e+001 -5.0187e+001 -# -Range: 0-300 - -1.0000 K+ + 1.0000 H2O = KOH +1.0000 H+ - -llnl_gamma 3.0 - log_k -14.46 - -delta_H 0 # Not possible to calculate enthalpy of reaction KOH -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 K+ = KP2O7--- +1.0000 H2O - -llnl_gamma 4.0 - log_k -1.4286 - -delta_H 34.1393 kJ/mol # Calculated enthalpy of reaction KP2O7-3 -# Enthalpy of formation: -2516.36 kJ/mol - -analytic 4.1930e+002 1.4676e-001 -1.1169e+004 -1.7255e+002 -1.7441e+002 -# -Range: 0-300 - -1.0000 SO4-- + 1.0000 K+ = KSO4- - -llnl_gamma 4.0 - log_k +0.8796 - -delta_H 2.88696 kJ/mol # Calculated enthalpy of reaction KSO4- -# Enthalpy of formation: -276.98 kcal/mol - -analytic 9.9073e+001 3.7817e-002 -2.1628e+003 -4.1297e+001 -3.3779e+001 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 La+++ = La(CH3COO)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -5.3949 - -delta_H -23.1375 kJ/mol # Calculated enthalpy of reaction La(CH3COO)2+ -# Enthalpy of formation: -407.33 kcal/mol - -analytic -1.2805e+001 2.8482e-003 -2.2521e+003 2.9108e+000 6.1659e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 La+++ = La(CH3COO)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.5982 - -delta_H -41.9237 kJ/mol # Calculated enthalpy of reaction La(CH3COO)3 -# Enthalpy of formation: -527.92 kcal/mol - -analytic -3.3456e+001 1.2371e-003 -1.5978e+003 8.6343e+000 7.5717e+005 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 La+++ = La(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -8.8576 - -delta_H 0 # Not possible to calculate enthalpy of reaction La(CO3)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 La+++ = La(HPO4)2- - -llnl_gamma 4.0 - log_k +8.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction La(HPO4)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 La+++ = La(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.0437 - -delta_H 0 # Not possible to calculate enthalpy of reaction La(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 La+++ = La(SO4)2- - -llnl_gamma 4.0 - log_k +5.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction La(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 La+++ + 2.0000 H2O = La2(OH)2++++ +2.0000 H+ - -llnl_gamma 5.5 - log_k -22.9902 - -delta_H 0 # Not possible to calculate enthalpy of reaction La2(OH)2+4 -# Enthalpy of formation: -0 kcal/mol - -9.0000 H2O + 5.0000 La+++ = La5(OH)9+6 +9.0000 H+ - -llnl_gamma 6.0 - log_k -71.1557 - -delta_H 0 # Not possible to calculate enthalpy of reaction La5(OH)9+6 -# Enthalpy of formation: -0 kcal/mol - -1.0000 La+++ + 1.0000 CH3COOH = LaCH3COO++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.2063 - -delta_H -12.5938 kJ/mol # Calculated enthalpy of reaction LaCH3COO+2 -# Enthalpy of formation: -288.71 kcal/mol - -analytic -1.0803e+001 8.5239e-004 -1.1143e+003 3.3273e+000 3.4305e+005 -# -Range: 0-300 - -1.0000 La+++ + 1.0000 HCO3- = LaCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.212 - -delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction LaCO3+ -# Enthalpy of formation: -313.1 kcal/mol - -analytic 2.3046e+002 5.2419e-002 -7.1063e+003 -9.1109e+001 -1.1095e+002 -# -Range: 0-300 - -1.0000 La+++ + 1.0000 Cl- = LaCl++ - -llnl_gamma 4.5 - log_k +0.3086 - -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction LaCl+2 -# Enthalpy of formation: -206.1 kcal/mol - -analytic 7.5802e+001 3.6641e-002 -1.7234e+003 -3.2578e+001 -2.6914e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 La+++ = LaCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 19.1041 kJ/mol # Calculated enthalpy of reaction LaCl2+ -# Enthalpy of formation: -244.9 kcal/mol - -analytic 2.1632e+002 7.9274e-002 -5.5883e+003 -8.9400e+001 -8.7264e+001 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 La+++ = LaCl3 - -llnl_gamma 3.0 - log_k -0.3936 - -delta_H 12.5478 kJ/mol # Calculated enthalpy of reaction LaCl3 -# Enthalpy of formation: -286.4 kcal/mol - -analytic 4.2210e+002 1.2792e-001 -1.1444e+004 -1.7062e+002 -1.7869e+002 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 La+++ = LaCl4- - -llnl_gamma 4.0 - log_k -0.818 - -delta_H -7.81571 kJ/mol # Calculated enthalpy of reaction LaCl4- -# Enthalpy of formation: -331.2 kcal/mol - -analytic 4.8802e+002 1.3053e-001 -1.3344e+004 -1.9518e+002 -2.0836e+002 -# -Range: 0-300 - -1.0000 La+++ + 1.0000 F- = LaF++ - -llnl_gamma 4.5 - log_k +3.8556 - -delta_H 26.5684 kJ/mol # Calculated enthalpy of reaction LaF+2 -# Enthalpy of formation: -243.4 kcal/mol - -analytic 9.6765e+001 4.0513e-002 -2.8042e+003 -3.8617e+001 -4.3785e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 La+++ = LaF2+ - -llnl_gamma 4.0 - log_k +6.6850 - -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction LaF2+ -# Enthalpy of formation: -325.2 kcal/mol - -analytic 2.3923e+002 8.3559e-002 -6.0536e+003 -9.5821e+001 -9.4531e+001 -# -Range: 0-300 - -3.0000 F- + 1.0000 La+++ = LaF3 - -llnl_gamma 3.0 - log_k +8.7081 - -delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction LaF3 -# Enthalpy of formation: -410.2 kcal/mol - -analytic 4.5123e+002 1.3460e-001 -1.1334e+004 -1.7967e+002 -1.7699e+002 -# -Range: 0-300 - -4.0000 F- + 1.0000 La+++ = LaF4- - -llnl_gamma 4.0 - log_k +10.3647 - -delta_H -41.4216 kJ/mol # Calculated enthalpy of reaction LaF4- -# Enthalpy of formation: -500.1 kcal/mol - -analytic 5.0747e+002 1.3563e-001 -1.1903e+004 -2.0108e+002 -1.8588e+002 -# -Range: 0-300 - -1.0000 La+++ + 1.0000 HPO4-- + 1.0000 H+ = LaH2PO4++ - -llnl_gamma 4.5 - log_k +9.7417 - -delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction LaH2PO4+2 -# Enthalpy of formation: -482.8 kcal/mol - -analytic 1.0530e+002 6.2177e-002 4.0686e+002 -4.6642e+001 6.3174e+000 -# -Range: 0-300 - -1.0000 La+++ + 1.0000 HCO3- = LaHCO3++ - -llnl_gamma 4.5 - log_k +1.9923 - -delta_H 6.68603 kJ/mol # Calculated enthalpy of reaction LaHCO3+2 -# Enthalpy of formation: -332.9 kcal/mol - -analytic 3.6032e+001 3.0405e-002 5.1281e+001 -1.7478e+001 7.8933e-001 -# -Range: 0-300 - -1.0000 La+++ + 1.0000 HPO4-- = LaHPO4+ - -llnl_gamma 4.0 - log_k +5.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction LaHPO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 La+++ = LaNO3++ - -llnl_gamma 4.5 - log_k +0.5813 - -delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction LaNO3+2 -# Enthalpy of formation: -226 kcal/mol - -analytic 1.4136e+001 2.4247e-002 2.1998e+003 -1.1371e+001 3.4322e+001 -# -Range: 0-300 - -1.0000 La+++ + 1.0000 H2O = LaO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -18.1696 - -delta_H 121.407 kJ/mol # Calculated enthalpy of reaction LaO+ -# Enthalpy of formation: -208.9 kcal/mol - -analytic 1.8691e+002 2.9275e-002 -1.4385e+004 -6.6906e+001 -2.2452e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 La+++ = LaO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -40.8105 - -delta_H 318.126 kJ/mol # Calculated enthalpy of reaction LaO2- -# Enthalpy of formation: -230.2 kcal/mol - -analytic 1.8374e+002 1.2355e-002 -2.2472e+004 -6.1779e+001 -3.5070e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 La+++ = LaO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -27.9095 - -delta_H 237.375 kJ/mol # Calculated enthalpy of reaction LaO2H -# Enthalpy of formation: -249.5 kcal/mol - -analytic 3.3862e+002 4.4808e-002 -2.4083e+004 -1.2088e+002 -3.7589e+002 -# -Range: 0-300 - -1.0000 La+++ + 1.0000 H2O = LaOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -8.6405 - -delta_H 82.4959 kJ/mol # Calculated enthalpy of reaction LaOH+2 -# Enthalpy of formation: -218.2 kcal/mol - -analytic 6.5529e+001 1.1104e-002 -6.3920e+003 -2.2646e+001 -9.9760e+001 -# -Range: 0-300 - -1.0000 La+++ + 1.0000 HPO4-- = LaPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k -1.3618 - -delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 La+++ = LaSO4+ - -llnl_gamma 4.0 - log_k +3.6430 - -delta_H 18.4096 kJ/mol # Calculated enthalpy of reaction LaSO4+ -# Enthalpy of formation: -382.6 kcal/mol - -analytic 3.0657e+002 8.4093e-002 -9.1074e+003 -1.2019e+002 -1.4220e+002 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Li+ = Li(CH3COO)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -9.2674 - -delta_H -24.7609 kJ/mol # Calculated enthalpy of reaction Li(CH3COO)2- -# Enthalpy of formation: -304.67 kcal/mol - -analytic -3.3702e+002 -6.0849e-002 1.1952e+004 1.2359e+002 1.8659e+002 -# -Range: 0-300 - -1.0000 Li+ + 1.0000 CH3COOH = LiCH3COO +1.0000 H+ - -llnl_gamma 3.0 - log_k -4.4589 - -delta_H -6.64419 kJ/mol # Calculated enthalpy of reaction LiCH3COO -# Enthalpy of formation: -184.24 kcal/mol - -analytic -3.8391e+000 -7.3938e-004 -1.0829e+003 3.4134e-001 2.1318e+005 -# -Range: 0-300 - -1.0000 Li+ + 1.0000 Cl- = LiCl - -llnl_gamma 3.0 - log_k -1.5115 - -delta_H 3.36812 kJ/mol # Calculated enthalpy of reaction LiCl -# Enthalpy of formation: -105.68 kcal/mol - -analytic 1.2484e+002 4.1941e-002 -3.2439e+003 -5.1708e+001 -5.0655e+001 -# -Range: 0-300 - -1.0000 Li+ + 1.0000 H2O = LiOH +1.0000 H+ - -llnl_gamma 3.0 - log_k -13.64 - -delta_H 0 # Not possible to calculate enthalpy of reaction LiOH -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Li+ = LiSO4- - -llnl_gamma 4.0 - log_k +0.7700 - -delta_H 0 # Not possible to calculate enthalpy of reaction LiSO4- -# Enthalpy of formation: -0 kcal/mol - -2.0000 CH3COOH + 1.0000 Lu+++ = Lu(CH3COO)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.9625 - -delta_H -38.5346 kJ/mol # Calculated enthalpy of reaction Lu(CH3COO)2+ -# Enthalpy of formation: -409.31 kcal/mol - -analytic -2.7341e+001 2.5097e-003 -1.4157e+003 7.5026e+000 6.9682e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Lu+++ = Lu(CH3COO)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.3489 - -delta_H -64.5173 kJ/mol # Calculated enthalpy of reaction Lu(CH3COO)3 -# Enthalpy of formation: -531.62 kcal/mol - -analytic -5.0225e+001 3.3508e-003 -6.2901e+002 1.3262e+001 9.0737e+005 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 Lu+++ = Lu(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -6.8576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(CO3)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Lu+++ = Lu(HPO4)2- - -llnl_gamma 4.0 - log_k +10.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(HPO4)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Lu+++ = Lu(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -2.7437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Lu+++ = Lu(SO4)2- - -llnl_gamma 4.0 - log_k +5.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Lu+++ + 1.0000 CH3COOH = LuCH3COO++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.1037 - -delta_H -18.9703 kJ/mol # Calculated enthalpy of reaction LuCH3COO+2 -# Enthalpy of formation: -288.534 kcal/mol - -analytic -6.5982e+000 2.4512e-003 -1.2666e+003 1.4226e+000 4.0045e+005 -# -Range: 0-300 - -1.0000 Lu+++ + 1.0000 HCO3- = LuCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.0392 - -delta_H 78.2324 kJ/mol # Calculated enthalpy of reaction LuCO3+ -# Enthalpy of formation: -314.1 kcal/mol - -analytic 2.3840e+002 5.4774e-002 -6.8317e+003 -9.4500e+001 -1.0667e+002 -# -Range: 0-300 - -1.0000 Lu+++ + 1.0000 Cl- = LuCl++ - -llnl_gamma 4.5 - log_k -0.0579 - -delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction LuCl+2 -# Enthalpy of formation: -204.6 kcal/mol - -analytic 6.6161e+001 3.6521e-002 -1.2938e+003 -2.9397e+001 -2.0209e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Lu+++ = LuCl2+ - -llnl_gamma 4.0 - log_k -0.6289 - -delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction LuCl2+ -# Enthalpy of formation: -244 kcal/mol - -analytic 1.8608e+002 7.7283e-002 -4.2349e+003 -7.9007e+001 -6.6137e+001 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Lu+++ = LuCl3 - -llnl_gamma 3.0 - log_k -1.1999 - -delta_H 3.56895 kJ/mol # Calculated enthalpy of reaction LuCl3 -# Enthalpy of formation: -286.846 kcal/mol - -analytic 3.7060e+002 1.2564e-001 -8.9374e+003 -1.5325e+002 -1.3957e+002 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 Lu+++ = LuCl4- - -llnl_gamma 4.0 - log_k -1.771 - -delta_H -25.8069 kJ/mol # Calculated enthalpy of reaction LuCl4- -# Enthalpy of formation: -333.8 kcal/mol - -analytic 3.8876e+002 1.2200e-001 -8.6965e+003 -1.6071e+002 -1.3582e+002 -# -Range: 0-300 - -1.0000 Lu+++ + 1.0000 F- = LuF++ - -llnl_gamma 4.5 - log_k +4.8085 - -delta_H 25.7316 kJ/mol # Calculated enthalpy of reaction LuF+2 -# Enthalpy of formation: -241.9 kcal/mol - -analytic 9.0303e+001 4.0963e-002 -2.4140e+003 -3.6203e+001 -3.7694e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 Lu+++ = LuF2+ - -llnl_gamma 4.0 - log_k +8.4442 - -delta_H 14.2256 kJ/mol # Calculated enthalpy of reaction LuF2+ -# Enthalpy of formation: -324.8 kcal/mol - -analytic 2.1440e+002 8.2559e-002 -4.7009e+003 -8.6790e+001 -7.3417e+001 -# -Range: 0-300 - -3.0000 F- + 1.0000 Lu+++ = LuF3 - -llnl_gamma 3.0 - log_k +11.0999 - -delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction LuF3 -# Enthalpy of formation: -411.3 kcal/mol - -analytic 4.0247e+002 1.3233e-001 -8.6775e+003 -1.6232e+002 -1.3552e+002 -# -Range: 0-300 - -4.0000 F- + 1.0000 Lu+++ = LuF4- - -llnl_gamma 4.0 - log_k +13.2967 - -delta_H -64.0152 kJ/mol # Calculated enthalpy of reaction LuF4- -# Enthalpy of formation: -503.8 kcal/mol - -analytic 4.2541e+002 1.3070e-001 -7.4276e+003 -1.7220e+002 -1.1603e+002 -# -Range: 0-300 - -1.0000 Lu+++ + 1.0000 HPO4-- + 1.0000 H+ = LuH2PO4++ - -llnl_gamma 4.5 - log_k +9.5950 - -delta_H -23.786 kJ/mol # Calculated enthalpy of reaction LuH2PO4+2 -# Enthalpy of formation: -482.4 kcal/mol - -analytic 9.4223e+001 6.1797e-002 1.1102e+003 -4.3131e+001 1.7296e+001 -# -Range: 0-300 - -1.0000 Lu+++ + 1.0000 HCO3- = LuHCO3++ - -llnl_gamma 4.5 - log_k +1.9190 - -delta_H 1.66523 kJ/mol # Calculated enthalpy of reaction LuHCO3+2 -# Enthalpy of formation: -332.4 kcal/mol - -analytic 2.3187e+001 2.9604e-002 8.1268e+002 -1.3252e+001 1.2674e+001 -# -Range: 0-300 - -1.0000 Lu+++ + 1.0000 HPO4-- = LuHPO4+ - -llnl_gamma 4.0 - log_k +6.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction LuHPO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 Lu+++ = LuNO3++ - -llnl_gamma 4.5 - log_k +0.5813 - -delta_H -41.7187 kJ/mol # Calculated enthalpy of reaction LuNO3+2 -# Enthalpy of formation: -227.3 kcal/mol - -analytic 1.7412e+000 2.3703e-002 3.2605e+003 -7.7334e+000 5.0876e+001 -# -Range: 0-300 - -1.0000 Lu+++ + 1.0000 H2O = LuO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -15.3108 - -delta_H 99.6503 kJ/mol # Calculated enthalpy of reaction LuO+ -# Enthalpy of formation: -212.4 kcal/mol - -analytic 1.5946e+002 2.6603e-002 -1.2215e+004 -5.7276e+001 -1.9065e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Lu+++ = LuO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -31.9411 - -delta_H 258.713 kJ/mol # Calculated enthalpy of reaction LuO2- -# Enthalpy of formation: -242.7 kcal/mol - -analytic 1.1522e+002 5.0221e-003 -1.6847e+004 -3.7244e+001 -2.6292e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Lu+++ = LuO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -23.878 - -delta_H 206.832 kJ/mol # Calculated enthalpy of reaction LuO2H -# Enthalpy of formation: -255.1 kcal/mol - -analytic 2.8768e+002 4.2338e-002 -2.0443e+004 -1.0330e+002 -3.1907e+002 -# -Range: 0-300 - -1.0000 Lu+++ + 1.0000 H2O = LuOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.6143 - -delta_H 72.0359 kJ/mol # Calculated enthalpy of reaction LuOH+2 -# Enthalpy of formation: -219 kcal/mol - -analytic 4.2937e+001 9.2421e-003 -4.9953e+003 -1.4769e+001 -7.7960e+001 -# -Range: 0-300 - -1.0000 Lu+++ + 1.0000 HPO4-- = LuPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k +0.6782 - -delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Lu+++ = LuSO4+ - -llnl_gamma 4.0 - log_k +3.5697 - -delta_H 19.5393 kJ/mol # Calculated enthalpy of reaction LuSO4+ -# Enthalpy of formation: -380.63 kcal/mol - -analytic 3.0108e+002 8.5238e-002 -8.8411e+003 -1.1850e+002 -1.3805e+002 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Mg++ = Mg(CH3COO)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -7.473 - -delta_H -23.8195 kJ/mol # Calculated enthalpy of reaction Mg(CH3COO)2 -# Enthalpy of formation: -349.26 kcal/mol - -analytic -4.3954e+001 -3.1842e-004 -1.2033e+003 1.3556e+001 6.3058e+005 -# -Range: 0-300 - -4.0000 Mg++ + 4.0000 H2O = Mg4(OH)4++++ +4.0000 H+ - -llnl_gamma 5.5 - log_k -39.75 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mg4(OH)4+4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Mg++ + 1.0000 H2O + 1.0000 B(OH)3 = MgB(OH)4+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -7.3467 - -delta_H 0 # Not possible to calculate enthalpy of reaction MgB(OH)4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Mg++ + 1.0000 CH3COOH = MgCH3COO+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.4781 - -delta_H -8.42239 kJ/mol # Calculated enthalpy of reaction MgAcetate+ -# Enthalpy of formation: -229.48 kcal/mol - -analytic -2.3548e+001 -1.6071e-003 -4.2228e+002 7.7009e+000 2.5981e+005 -# -Range: 0-300 - -1.0000 Mg++ + 1.0000 HCO3- = MgCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -7.3499 - -delta_H 23.8279 kJ/mol # Calculated enthalpy of reaction MgCO3 -# Enthalpy of formation: -270.57 kcal/mol - -analytic 2.3465e+002 5.5538e-002 -8.3947e+003 -9.3104e+001 -1.3106e+002 -# -Range: 0-300 - -1.0000 Mg++ + 1.0000 Cl- = MgCl+ - -llnl_gamma 4.0 - log_k -0.1349 - -delta_H -0.58576 kJ/mol # Calculated enthalpy of reaction MgCl+ -# Enthalpy of formation: -151.44 kcal/mol - -analytic 4.3363e+001 3.2858e-002 1.1878e+002 -2.1688e+001 1.8403e+000 -# -Range: 0-300 - -1.0000 Mg++ + 1.0000 F- = MgF+ - -llnl_gamma 4.0 - log_k +1.3524 - -delta_H 2.37233 kJ/mol # Calculated enthalpy of reaction MgF+ -# Enthalpy of formation: -190.95 kcal/mol - -analytic 6.4311e+001 3.5184e-002 -7.3241e+002 -2.8678e+001 -1.1448e+001 -# -Range: 0-300 - -1.0000 Mg++ + 1.0000 HPO4-- + 1.0000 H+ = MgH2PO4+ - -llnl_gamma 4.0 - log_k +1.6600 - -delta_H 0 # Not possible to calculate enthalpy of reaction MgH2PO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Mg++ + 1.0000 HCO3- = MgHCO3+ - -llnl_gamma 4.0 - log_k +1.0357 - -delta_H 2.15476 kJ/mol # Calculated enthalpy of reaction MgHCO3+ -# Enthalpy of formation: -275.75 kcal/mol - -analytic 3.8459e+001 3.0076e-002 9.8068e+001 -1.8869e+001 1.5187e+000 -# -Range: 0-300 - -1.0000 Mg++ + 1.0000 HPO4-- = MgHPO4 - -llnl_gamma 3.0 - log_k +2.9100 - -delta_H 0 # Not possible to calculate enthalpy of reaction MgHPO4 -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Mg++ = MgP2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +3.4727 - -delta_H 38.5451 kJ/mol # Calculated enthalpy of reaction MgP2O7-2 -# Enthalpy of formation: -2725.74 kJ/mol - -analytic 4.8038e+002 1.2530e-001 -1.5175e+004 -1.8724e+002 -2.3693e+002 -# -Range: 0-300 - -1.0000 Mg++ + 1.0000 HPO4-- = MgPO4- +1.0000 H+ - -llnl_gamma 4.0 - log_k -5.7328 - -delta_H 0 # Not possible to calculate enthalpy of reaction MgPO4- -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Mg++ = MgSO4 - -llnl_gamma 3.0 - log_k +2.4117 - -delta_H 19.6051 kJ/mol # Calculated enthalpy of reaction MgSO4 -# Enthalpy of formation: -1355.96 kJ/mol - -analytic 1.7994e+002 6.4715e-002 -4.7314e+003 -7.3123e+001 -8.0408e+001 -# -Range: 0-200 - -2.0000 CH3COOH + 1.0000 Mn++ = Mn(CH3COO)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -7.4547 - -delta_H -11.4893 kJ/mol # Calculated enthalpy of reaction Mn(CH3COO)2 -# Enthalpy of formation: -287.67 kcal/mol - -analytic -9.0558e-001 5.9656e-003 -4.3531e+003 -1.1063e+000 8.0323e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Mn++ = Mn(CH3COO)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -11.8747 - -delta_H -30.3591 kJ/mol # Calculated enthalpy of reaction Mn(CH3COO)3- -# Enthalpy of formation: -408.28 kcal/mol - -analytic -3.8531e+000 -9.9140e-003 -1.2065e+004 5.1424e+000 2.0175e+006 -# -Range: 0-300 - -2.0000 NO3- + 1.0000 Mn++ = Mn(NO3)2 - -llnl_gamma 3.0 - log_k +0.6000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(NO3)2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Mn++ = Mn(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -22.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Mn++ = Mn(OH)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -34.2278 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3- -# Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 Mn++ = Mn(OH)4-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -48.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)4-2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 2.0000 Mn++ = Mn2(OH)3+ +3.0000 H+ - -llnl_gamma 4.0 - log_k -23.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn2(OH)3+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 Mn++ + 1.0000 H2O = Mn2OH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -10.56 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn2OH+3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Mn++ + 1.0000 CH3COOH = MnCH3COO+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.5404 - -delta_H -3.07942 kJ/mol # Calculated enthalpy of reaction MnCH3COO+ -# Enthalpy of formation: -169.56 kcal/mol - -analytic -1.4061e+001 1.8149e-003 -8.6438e+002 4.0354e+000 2.5831e+005 -# -Range: 0-300 - -1.0000 Mn++ + 1.0000 HCO3- = MnCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -5.8088 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnCO3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Mn++ + 1.0000 Cl- = MnCl+ - -llnl_gamma 4.0 - log_k +0.3013 - -delta_H 18.3134 kJ/mol # Calculated enthalpy of reaction MnCl+ -# Enthalpy of formation: -88.28 kcal/mol - -analytic 8.7072e+001 4.0361e-002 -2.1786e+003 -3.6966e+001 -3.4022e+001 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Mn++ = MnCl3- - -llnl_gamma 4.0 - log_k -0.3324 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnCl3- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Mn++ + 1.0000 F- = MnF+ - -llnl_gamma 4.0 - log_k +1.4300 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnF+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Mn++ + 1.0000 HPO4-- + 1.0000 H+ = MnH2PO4+ - -llnl_gamma 4.0 - log_k +8.5554 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnH2PO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Mn++ + 1.0000 HCO3- = MnHCO3+ - -llnl_gamma 4.0 - log_k +0.8816 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnHCO3+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Mn++ + 1.0000 HPO4-- = MnHPO4 - -llnl_gamma 3.0 - log_k +3.5800 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 Mn++ = MnNO3+ - -llnl_gamma 4.0 - log_k +0.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnNO3+ -# Enthalpy of formation: -0 kcal/mol - -1.5000 H2O + 1.2500 O2 + 1.0000 Mn++ = MnO4- +3.0000 H+ - -llnl_gamma 3.5 - log_k -20.2963 - -delta_H 123.112 kJ/mol # Calculated enthalpy of reaction MnO4- -# Enthalpy of formation: -129.4 kcal/mol - -analytic 1.8544e+001 -1.7618e-002 -6.7332e+003 -3.3193e+000 -2.4924e+005 -# -Range: 0-300 - -1.0000 Mn++ + 1.0000 H2O = MnOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -10.59 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnOH+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Mn++ + 1.0000 HPO4-- = MnPO4- +1.0000 H+ - -llnl_gamma 4.0 - log_k -5.1318 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnPO4- -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Mn++ = MnSO4 - -llnl_gamma 3.0 - log_k +2.3529 - -delta_H 14.1168 kJ/mol # Calculated enthalpy of reaction MnSO4 -# Enthalpy of formation: -266.75 kcal/mol - -analytic 2.9448e+002 8.5294e-002 -8.1366e+003 -1.1729e+002 -1.2705e+002 -# -Range: 0-300 - -1.0000 SeO4-- + 1.0000 Mn++ = MnSeO4 - -llnl_gamma 3.0 - log_k +2.4300 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO4 -# Enthalpy of formation: -0 kcal/mol - -2.0000 CH3COOH + 1.0000 NH3 = NH4(CH3COO)2- +1.0000 H+ - -llnl_gamma 4.0 - log_k -0.1928 - -delta_H -56.735 kJ/mol # Calculated enthalpy of reaction NH4(CH3COO)2- -# Enthalpy of formation: -265.2 kcal/mol - -analytic 3.7137e+001 -1.2242e-002 -8.4764e+003 -8.4308e+000 1.3883e+006 -# -Range: 0-300 - -1.0000 NH3 + 1.0000 H+ = NH4+ - -llnl_gamma 2.5 - log_k +9.2410 - -delta_H -51.9234 kJ/mol # Calculated enthalpy of reaction NH4+ -# Enthalpy of formation: -31.85 kcal/mol - -analytic -1.4527e+001 -5.0518e-003 3.0447e+003 6.0865e+000 4.7515e+001 -# -Range: 0-300 - -1.0000 NH3 + 1.0000 CH3COOH = NH4CH3COO - -llnl_gamma 3.0 - log_k +4.6964 - -delta_H -48.911 kJ/mol # Calculated enthalpy of reaction NH4CH3COO -# Enthalpy of formation: -147.23 kcal/mol - -analytic 1.4104e+001 -4.3664e-003 -1.0746e+003 -3.6999e+000 4.1428e+005 -# -Range: 0-300 - -1.0000 SO4-- + 1.0000 NH3 + 1.0000 H+ = NH4SO4- - -llnl_gamma 4.0 - log_k +0.9400 - -delta_H 0 # Not possible to calculate enthalpy of reaction NH4SO4- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Sb(OH)3 + 1.0000 NH3 = NH4SbO2 +1.0000 H2O - -llnl_gamma 3.0 - log_k -2.5797 - -delta_H 0 # Not possible to calculate enthalpy of reaction NH4SbO2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 CH3COOH + 1.0000 Na+ = Na(CH3COO)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -9.9989 - -delta_H -11.5771 kJ/mol # Calculated enthalpy of reaction Na(CH3COO)2- -# Enthalpy of formation: -292.4 kcal/mol - -analytic -2.9232e+002 -5.5708e-002 9.6601e+003 1.0772e+002 1.5082e+002 -# -Range: 0-300 - -1.0000 O_phthalate-2 + 1.0000 Na+ = Na(O_phthalate)- - -llnl_gamma 4.0 - log_k +0.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na(O_phthalate)- -# Enthalpy of formation: -0 kcal/mol - -2.0000 Na+ + 2.0000 HPO4-- = Na2P2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +0.4437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na2P2O7-2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Na+ + 1.0000 Al+++ = NaAlO2 +4.0000 H+ - -llnl_gamma 3.0 - log_k -23.6266 - -delta_H 190.326 kJ/mol # Calculated enthalpy of reaction NaAlO2 -# Enthalpy of formation: -277.259 kcal/mol - -analytic 1.2288e+002 3.4921e-002 -1.2808e+004 -4.6046e+001 -1.9990e+002 -# -Range: 0-300 - -1.0000 Na+ + 1.0000 H2O + 1.0000 B(OH)3 = NaB(OH)4 +1.0000 H+ - -llnl_gamma 3.0 - log_k -8.974 - -delta_H 0 # Not possible to calculate enthalpy of reaction NaB(OH)4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Na+ + 1.0000 Br- = NaBr - -llnl_gamma 3.0 - log_k -1.3568 - -delta_H 6.87431 kJ/mol # Calculated enthalpy of reaction NaBr -# Enthalpy of formation: -84.83 kcal/mol - -analytic 1.1871e+002 3.7271e-002 -3.4061e+003 -4.8386e+001 -5.3184e+001 -# -Range: 0-300 - -1.0000 Na+ + 1.0000 CH3COOH = NaCH3COO +1.0000 H+ - -llnl_gamma 3.0 - log_k -4.8606 - -delta_H -0.029288 kJ/mol # Calculated enthalpy of reaction NaCH3COO -# Enthalpy of formation: -173.54 kcal/mol - -analytic 6.4833e+000 -1.8739e-003 -2.0902e+003 -2.6121e+000 2.3990e+005 -# -Range: 0-300 - -1.0000 Na+ + 1.0000 HCO3- = NaCO3- +1.0000 H+ - -llnl_gamma 4.0 - log_k -9.8144 - -delta_H -5.6521 kJ/mol # Calculated enthalpy of reaction NaCO3- -# Enthalpy of formation: -935.885 kJ/mol - -analytic 1.6939e+002 5.3122e-004 -7.6768e+003 -6.2078e+001 -1.1984e+002 -# -Range: 0-300 - -1.0000 Na+ + 1.0000 Cl- = NaCl - -llnl_gamma 3.0 - log_k -0.777 - -delta_H 5.21326 kJ/mol # Calculated enthalpy of reaction NaCl -# Enthalpy of formation: -96.12 kcal/mol - -analytic 1.1398e+002 3.6386e-002 -3.0847e+003 -4.6571e+001 -4.8167e+001 -# -Range: 0-300 - -1.0000 Na+ + 1.0000 F- = NaF - -llnl_gamma 3.0 - log_k -0.9976 - -delta_H 7.20903 kJ/mol # Calculated enthalpy of reaction NaF -# Enthalpy of formation: -135.86 kcal/mol - -analytic 1.2507e+002 3.8619e-002 -3.5436e+003 -5.0787e+001 -5.5332e+001 -# -Range: 0-300 - -1.0000 Na+ + 1.0000 HCO3- = NaHCO3 - -llnl_gamma 3.0 - log_k +0.1541 - -delta_H -13.7741 kJ/mol # Calculated enthalpy of reaction NaHCO3 -# Enthalpy of formation: -944.007 kJ/mol - -analytic -9.0668e+001 -2.9866e-002 2.7947e+003 3.6515e+001 4.7489e+001 -# -Range: 0-200 - -2.0000 HPO4-- + 1.0000 Na+ + 1.0000 H+ = NaHP2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +6.8498 - -delta_H 0 # Not possible to calculate enthalpy of reaction NaHP2O7-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Na+ + 1.0000 HPO4-- = NaHPO4- - -llnl_gamma 4.0 - log_k +0.9200 - -delta_H 0 # Not possible to calculate enthalpy of reaction NaHPO4- -# Enthalpy of formation: -0 kcal/mol - -1.0000 SiO2 + 1.0000 Na+ + 1.0000 H2O = NaHSiO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -8.304 - -delta_H 11.6524 kJ/mol # Calculated enthalpy of reaction NaHSiO3 -# Enthalpy of formation: -332.74 kcal/mol - -analytic 3.6045e+001 -9.0411e-003 -6.6605e+003 -1.0447e+001 5.8415e+005 -# -Range: 0-300 - -1.0000 Na+ + 1.0000 I- = NaI - -llnl_gamma 3.0 - log_k -1.54 - -delta_H 7.33455 kJ/mol # Calculated enthalpy of reaction NaI -# Enthalpy of formation: -69.28 kcal/mol - -analytic 9.8742e+001 3.2917e-002 -2.7576e+003 -4.0748e+001 -4.3058e+001 -# -Range: 0-300 - -1.0000 Na+ + 1.0000 H2O = NaOH +1.0000 H+ - -llnl_gamma 3.0 - log_k -14.7948 - -delta_H 53.6514 kJ/mol # Calculated enthalpy of reaction NaOH -# Enthalpy of formation: -112.927 kcal/mol - -analytic 8.7326e+001 2.3555e-002 -5.4770e+003 -3.6678e+001 -8.5489e+001 -# -Range: 0-300 - -2.0000 HPO4-- + 1.0000 Na+ = NaP2O7--- +1.0000 H2O - -llnl_gamma 4.0 - log_k -1.4563 - -delta_H 0 # Not possible to calculate enthalpy of reaction NaP2O7-3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Na+ = NaSO4- - -llnl_gamma 4.0 - log_k +0.8200 - -delta_H 0 # Not possible to calculate enthalpy of reaction NaSO4- -# Enthalpy of formation: -0 kcal/mol - -2.0000 CH3COOH + 1.0000 Nd+++ = Nd(CH3COO)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.9771 - -delta_H -22.6354 kJ/mol # Calculated enthalpy of reaction Nd(CH3COO)2+ -# Enthalpy of formation: -404.11 kcal/mol - -analytic -2.2128e+001 1.0975e-003 -7.1543e+002 5.8799e+000 4.1748e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Nd+++ = Nd(CH3COO)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.2976 - -delta_H -38.8694 kJ/mol # Calculated enthalpy of reaction Nd(CH3COO)3 -# Enthalpy of formation: -524.09 kcal/mol - -analytic -4.5726e+001 -2.6143e-003 5.9389e+002 1.2679e+001 4.3320e+005 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 Nd+++ = Nd(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -8.0576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(CO3)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Nd+++ = Nd(HPO4)2- - -llnl_gamma 4.0 - log_k +9.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(HPO4)2- -# Enthalpy of formation: -0 kcal/mol - -# Redundant with NdO2- -#4.0000 H2O + 1.0000 Nd+++ = Nd(OH)4- +4.0000 H+ -# -llnl_gamma 4.0 -# log_k -37.0803 -# -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)4- -## Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Nd+++ = Nd(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -5.1437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Nd+++ = Nd(SO4)2- - -llnl_gamma 4.0 - log_k -255.7478 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 Nd+++ + 2.0000 H2O = Nd2(OH)2++++ +2.0000 H+ - -llnl_gamma 5.5 - log_k -13.8902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(OH)2+4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Nd+++ + 1.0000 CH3COOH = NdCH3COO++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.0891 - -delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction NdCH3COO+2 -# Enthalpy of formation: -285.47 kcal/mol - -analytic -1.6006e+001 4.1948e-004 -3.6469e+002 4.9280e+000 2.5187e+005 -# -Range: 0-300 - -1.0000 Nd+++ + 1.0000 HCO3- = NdCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.6256 - -delta_H 91.6212 kJ/mol # Calculated enthalpy of reaction NdCO3+ -# Enthalpy of formation: -309.5 kcal/mol - -analytic 2.3399e+002 5.3454e-002 -7.0513e+003 -9.2500e+001 -1.1010e+002 -# -Range: 0-300 - -1.0000 Nd+++ + 1.0000 Cl- = NdCl++ - -llnl_gamma 4.5 - log_k +0.3086 - -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction NdCl+2 -# Enthalpy of formation: -203 kcal/mol - -analytic 9.4587e+001 3.9331e-002 -2.4200e+003 -3.9550e+001 -3.7790e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Nd+++ = NdCl2+ - -llnl_gamma 4.0 - log_k +0.0308 - -delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction NdCl2+ -# Enthalpy of formation: -241.5 kcal/mol - -analytic 2.5840e+002 8.4118e-002 -7.2056e+003 -1.0477e+002 -1.1251e+002 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Nd+++ = NdCl3 - -llnl_gamma 3.0 - log_k -0.3203 - -delta_H 15.0582 kJ/mol # Calculated enthalpy of reaction NdCl3 -# Enthalpy of formation: -282.7 kcal/mol - -analytic 4.9362e+002 1.3485e-001 -1.4309e+004 -1.9645e+002 -2.2343e+002 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 Nd+++ = NdCl4- - -llnl_gamma 4.0 - log_k -0.7447 - -delta_H -3.21331 kJ/mol # Calculated enthalpy of reaction NdCl4- -# Enthalpy of formation: -327 kcal/mol - -analytic 6.0548e+002 1.4227e-001 -1.8055e+004 -2.3765e+002 -2.8191e+002 -# -Range: 0-300 - -1.0000 Nd+++ + 1.0000 F- = NdF++ - -llnl_gamma 4.5 - log_k +4.3687 - -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction NdF+2 -# Enthalpy of formation: -241.2 kcal/mol - -analytic 1.1461e+002 4.3014e-002 -3.2461e+003 -4.5326e+001 -5.0687e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 Nd+++ = NdF2+ - -llnl_gamma 4.0 - log_k +7.5646 - -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction NdF2+ -# Enthalpy of formation: -323.5 kcal/mol - -analytic 2.7901e+002 8.7910e-002 -7.2424e+003 -1.1046e+002 -1.1309e+002 -# -Range: 0-300 - -3.0000 F- + 1.0000 Nd+++ = NdF3 - -llnl_gamma 3.0 - log_k +9.8809 - -delta_H -8.1588 kJ/mol # Calculated enthalpy of reaction NdF3 -# Enthalpy of formation: -408.9 kcal/mol - -analytic 5.2220e+002 1.4154e-001 -1.3697e+004 -2.0551e+002 -2.1388e+002 -# -Range: 0-300 - -4.0000 F- + 1.0000 Nd+++ = NdF4- - -llnl_gamma 4.0 - log_k +11.8307 - -delta_H -48.5344 kJ/mol # Calculated enthalpy of reaction NdF4- -# Enthalpy of formation: -498.7 kcal/mol - -analytic 6.1972e+002 1.4620e-001 -1.5869e+004 -2.4175e+002 -2.4780e+002 -# -Range: 0-300 - -1.0000 Nd+++ + 1.0000 HPO4-- + 1.0000 H+ = NdH2PO4++ - -llnl_gamma 4.5 - log_k +9.5152 - -delta_H -15.736 kJ/mol # Calculated enthalpy of reaction NdH2PO4+2 -# Enthalpy of formation: -479.076 kcal/mol - -analytic 1.2450e+002 6.4953e-002 -4.0524e+002 -5.3728e+001 -6.3603e+000 -# -Range: 0-300 - -1.0000 Nd+++ + 1.0000 HCO3- = NdHCO3++ - -llnl_gamma 4.5 - log_k +1.8457 - -delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction NdHCO3+2 -# Enthalpy of formation: -329.2 kcal/mol - -analytic 5.5530e+001 3.3254e-002 -7.3859e+002 -2.4690e+001 -1.1542e+001 -# -Range: 0-300 - -1.0000 Nd+++ + 1.0000 HPO4-- = NdHPO4+ - -llnl_gamma 4.0 - log_k +5.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction NdHPO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Nd+++ + 1.0000 NO3- = NdNO3++ - -llnl_gamma 4.5 - log_k +0.7902 - -delta_H -27.8529 kJ/mol # Calculated enthalpy of reaction NdNO3+2 -# Enthalpy of formation: -222.586 kcal/mol - -analytic 3.3850e+001 2.7112e-002 1.4404e+003 -1.8570e+001 2.2466e+001 -# -Range: 0-300 - -1.0000 Nd+++ + 1.0000 H2O = NdO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -17.0701 - -delta_H 116.386 kJ/mol # Calculated enthalpy of reaction NdO+ -# Enthalpy of formation: -207 kcal/mol - -analytic 1.8961e+002 3.0563e-002 -1.4153e+004 -6.8024e+001 -2.2089e+002 -# -Range: 0-300 -2.0000 H2O + 1.0000 Nd+++ = NdO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -37.0721 - -delta_H 298.88 kJ/mol # Calculated enthalpy of reaction NdO2- -# Enthalpy of formation: -231.7 kcal/mol - -analytic 1.9606e+002 1.4784e-002 -2.1838e+004 -6.6399e+001 -3.4082e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Nd+++ = NdO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -26.3702 - -delta_H 230.681 kJ/mol # Calculated enthalpy of reaction NdO2H -# Enthalpy of formation: -248 kcal/mol - -analytic 3.4617e+002 4.5955e-002 -2.3960e+004 -1.2361e+002 -3.7398e+002 -# -Range: 0-300 - -1.0000 Nd+++ + 1.0000 H2O = NdOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -8.1274 - -delta_H 80.8223 kJ/mol # Calculated enthalpy of reaction NdOH+2 -# Enthalpy of formation: -215.5 kcal/mol - -analytic 6.6963e+001 1.2182e-002 -6.2797e+003 -2.3300e+001 -9.8008e+001 -# -Range: 0-300 - -1.0000 Nd+++ + 1.0000 HPO4-- = NdPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k -0.5218 - -delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Nd+++ = NdSO4+ - -llnl_gamma 4.0 - log_k +3.6430 - -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction NdSO4+ -# Enthalpy of formation: -379.1 kcal/mol - -analytic 3.0267e+002 8.5362e-002 -8.9211e+003 -1.1902e+002 -1.3929e+002 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Ni++ = Ni(CH3COO)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -7.1908 - -delta_H -25.8571 kJ/mol # Calculated enthalpy of reaction Ni(CH3COO)2 -# Enthalpy of formation: -251.28 kcal/mol - -analytic -2.9660e+001 1.0643e-003 -1.0060e+003 7.9358e+000 5.2562e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Ni++ = Ni(CH3COO)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -11.3543 - -delta_H -53.6807 kJ/mol # Calculated enthalpy of reaction Ni(CH3COO)3- -# Enthalpy of formation: -374.03 kcal/mol - -analytic 5.0850e+001 -8.2435e-003 -1.3049e+004 -1.5410e+001 1.9704e+006 -# -Range: 0-300 - -2.0000 NH3 + 1.0000 Ni++ = Ni(NH3)2++ - -llnl_gamma 4.5 - log_k +5.0598 - -delta_H -29.7505 kJ/mol # Calculated enthalpy of reaction Ni(NH3)2+2 -# Enthalpy of formation: -246.398 kJ/mol - -analytic 1.0002e+002 5.2896e-003 -2.5967e+003 -3.5485e+001 -4.0548e+001 -# -Range: 0-300 - -6.0000 NH3 + 1.0000 Ni++ = Ni(NH3)6++ - -llnl_gamma 4.5 - log_k +8.7344 - -delta_H -88.0436 kJ/mol # Calculated enthalpy of reaction Ni(NH3)6+2 -# Enthalpy of formation: -630.039 kJ/mol - -analytic 1.9406e+002 -1.3467e-002 -5.2321e+003 -6.6168e+001 -8.1699e+001 -# -Range: 0-300 - -2.0000 NO3- + 1.0000 Ni++ = Ni(NO3)2 - -llnl_gamma 3.0 - log_k +0.1899 - -delta_H -1.54153 kJ/mol # Calculated enthalpy of reaction Ni(NO3)2 -# Enthalpy of formation: -469.137 kJ/mol - -analytic -4.2544e+001 -1.0101e-002 1.3496e+003 1.6663e+001 2.2933e+001 -# -Range: 0-200 - -2.0000 H2O + 1.0000 Ni++ = Ni(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -19.9902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Ni++ = Ni(OH)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -30.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)3- -# Enthalpy of formation: -0 kcal/mol - -2.0000 Ni++ + 1.0000 H2O = Ni2OH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -10.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ni2OH+3 -# Enthalpy of formation: -0 kcal/mol - -4.0000 Ni++ + 4.0000 H2O = Ni4(OH)4++++ +4.0000 H+ - -llnl_gamma 5.5 - log_k -27.6803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ni4(OH)4+4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Ni++ + 1.0000 Br- = NiBr+ - -llnl_gamma 4.0 - log_k -0.37 - -delta_H 0 # Not possible to calculate enthalpy of reaction NiBr+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Ni++ + 1.0000 CH3COOH = NiCH3COO+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.3278 - -delta_H -10.2508 kJ/mol # Calculated enthalpy of reaction NiCH3COO+ -# Enthalpy of formation: -131.45 kcal/mol - -analytic -3.3110e+000 1.6895e-003 -1.0556e+003 2.7168e-002 2.6350e+005 -# -Range: 0-300 - -1.0000 Ni++ + 1.0000 Cl- = NiCl+ - -llnl_gamma 4.0 - log_k -0.9962 - -delta_H 5.99567 kJ/mol # Calculated enthalpy of reaction NiCl+ -# Enthalpy of formation: -51.4 kcal/mol - -analytic 9.5370e+001 3.8521e-002 -2.1746e+003 -4.0629e+001 -3.3961e+001 -# -Range: 0-300 - -2.0000 HPO4-- + 1.0000 Ni++ + 1.0000 H+ = NiHP2O7- +1.0000 H2O - -llnl_gamma 4.0 - log_k +9.2680 - -delta_H 0 # Not possible to calculate enthalpy of reaction NiHP2O7- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Ni++ + 1.0000 NO3- = NiNO3+ - -llnl_gamma 4.0 - log_k +0.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction NiNO3+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Ni++ = NiP2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +3.1012 - -delta_H 9.68819 kJ/mol # Calculated enthalpy of reaction NiP2O7-2 -# Enthalpy of formation: -2342.61 kJ/mol - -analytic 4.6809e+002 1.0985e-001 -1.4310e+004 -1.8173e+002 -2.2344e+002 -# -Range: 0-300 - -1.0000 SO4-- + 1.0000 Ni++ = NiSO4 - -llnl_gamma 3.0 - log_k +2.1257 - -delta_H 2.36814 kJ/mol # Calculated enthalpy of reaction NiSO4 -# Enthalpy of formation: -229.734 kcal/mol - -analytic 6.1187e+001 2.4211e-002 -1.2180e+003 -2.5130e+001 -2.0705e+001 -# -Range: 0-200 - -1.0000 SeO4-- + 1.0000 Ni++ = NiSeO4 - -llnl_gamma 3.0 - log_k +2.6700 - -delta_H 0 # Not possible to calculate enthalpy of reaction NiSeO4 -# Enthalpy of formation: -0 kcal/mol - -5.0000 HCO3- + 1.0000 Np++++ = Np(CO3)5-6 +5.0000 H+ - -llnl_gamma 4.0 - log_k -13.344 - -delta_H 92.7067 kJ/mol # Calculated enthalpy of reaction Np(CO3)5-6 -# Enthalpy of formation: -935.22 kcal/mol - -analytic 6.3005e+002 2.3388e-001 -1.8328e+004 -2.6334e+002 -2.8618e+002 -# -Range: 0-300 - -2.0000 HPO4-- + 2.0000 H+ + 1.0000 Np+++ = Np(H2PO4)2+ - -llnl_gamma 4.0 - log_k +3.7000 - -delta_H -1.55258 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)2+ -# Enthalpy of formation: -743.981 kcal/mol - -analytic 7.8161e+002 2.8446e-001 -1.2330e+004 -3.3194e+002 -2.1056e+002 -# -Range: 25-150 - -3.0000 HPO4-- + 3.0000 H+ + 1.0000 Np+++ = Np(H2PO4)3 - -llnl_gamma 3.0 - log_k +5.6000 - -delta_H -21.8575 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)3 -# Enthalpy of formation: -1057.65 kcal/mol - -analytic 1.5150e+003 4.4939e-001 -3.2766e+004 -6.1975e+002 -5.5934e+002 -# -Range: 25-150 - -2.0000 HPO4-- + 1.0000 Np++++ = Np(HPO4)2 - -llnl_gamma 3.0 - log_k +23.7000 - -delta_H -35.24 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2 -# Enthalpy of formation: -758.94 kcal/mol - -analytic 4.7722e+002 2.1099e-001 -4.7296e+003 -2.0229e+002 -8.0831e+001 -# -Range: 25-150 - -3.0000 HPO4-- + 1.0000 Np++++ = Np(HPO4)3-- - -llnl_gamma 4.0 - log_k +33.4000 - -delta_H -44.9093 kJ/mol # Calculated enthalpy of reaction Np(HPO4)3-2 -# Enthalpy of formation: -1070.07 kcal/mol - -analytic -1.5951e+003 -3.6579e-001 5.1343e+004 6.3262e+002 8.7619e+002 -# -Range: 25-150 - -4.0000 HPO4-- + 1.0000 Np++++ = Np(HPO4)4---- - -llnl_gamma 4.0 - log_k +43.2000 - -delta_H -67.0803 kJ/mol # Calculated enthalpy of reaction Np(HPO4)4-4 -# Enthalpy of formation: -1384.18 kcal/mol - -analytic 5.8359e+003 1.5194e+000 -1.6349e+005 -2.3025e+003 -2.7903e+003 -# -Range: 25-150 - -5.0000 HPO4-- + 1.0000 Np++++ = Np(HPO4)5-6 - -llnl_gamma 4.0 - log_k +52.0000 - -delta_H -83.5401 kJ/mol # Calculated enthalpy of reaction Np(HPO4)5-6 -# Enthalpy of formation: -1696.93 kcal/mol - -analytic -1.8082e+003 -2.0018e-001 7.5155e+004 6.7400e+002 1.2824e+003 -# -Range: 25-150 - -2.0000 H2O + 1.0000 Np++++ = Np(OH)2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k -2.8 - -delta_H 77.0669 kJ/mol # Calculated enthalpy of reaction Np(OH)2+2 -# Enthalpy of formation: -251.102 kcal/mol - -analytic 2.9299e+003 6.5812e-001 -9.5085e+004 -1.1356e+003 -1.6227e+003 -# -Range: 25-150 - -3.0000 H2O + 1.0000 Np++++ = Np(OH)3+ +3.0000 H+ - -llnl_gamma 4.0 - log_k -5.8 - -delta_H 99.5392 kJ/mol # Calculated enthalpy of reaction Np(OH)3+ -# Enthalpy of formation: -314.048 kcal/mol - -analytic -4.7723e+003 -1.1810e+000 1.3545e+005 1.8850e+003 2.3117e+003 -# -Range: 25-150 - -4.0000 H2O + 1.0000 Np++++ = Np(OH)4 +4.0000 H+ - -llnl_gamma 3.0 - log_k -9.6 - -delta_H 109.585 kJ/mol # Calculated enthalpy of reaction Np(OH)4 -# Enthalpy of formation: -379.964 kcal/mol - -analytic -5.5904e+003 -1.3639e+000 1.6112e+005 2.2013e+003 2.7498e+003 -# -Range: 25-150 - -2.0000 SO4-- + 1.0000 Np++++ = Np(SO4)2 - -llnl_gamma 3.0 - log_k +9.9000 - -delta_H 40.005 kJ/mol # Calculated enthalpy of reaction Np(SO4)2 -# Enthalpy of formation: -558.126 kcal/mol - -analytic -9.0765e+002 -1.8494e-001 2.7951e+004 3.5521e+002 4.7702e+002 -# -Range: 25-150 - -1.0000 Np++++ + 1.0000 Cl- = NpCl+++ - -llnl_gamma 5.0 - log_k +0.2000 - -delta_H 20.3737 kJ/mol # Calculated enthalpy of reaction NpCl+3 -# Enthalpy of formation: -167.951 kcal/mol - -analytic 8.3169e+002 2.6267e-001 -2.1618e+004 -3.3838e+002 -3.6898e+002 -# -Range: 25-150 - -2.0000 Cl- + 1.0000 Np++++ = NpCl2++ - -llnl_gamma 4.5 - log_k -0.1 - -delta_H 94.5853 kJ/mol # Calculated enthalpy of reaction NpCl2+2 -# Enthalpy of formation: -190.147 kcal/mol - -analytic -1.5751e+003 -3.8759e-001 4.2054e+004 6.2619e+002 7.1777e+002 -# -Range: 25-150 - -1.0000 Np++++ + 1.0000 F- = NpF+++ - -llnl_gamma 5.0 - log_k +8.7000 - -delta_H -3.43746 kJ/mol # Calculated enthalpy of reaction NpF+3 -# Enthalpy of formation: -213.859 kcal/mol - -analytic 2.7613e+000 1.3498e-003 -1.6411e+003 2.9074e+000 3.4192e+005 -# -Range: 25-150 - -2.0000 F- + 1.0000 Np++++ = NpF2++ - -llnl_gamma 4.5 - log_k +15.4000 - -delta_H 6.03094 kJ/mol # Calculated enthalpy of reaction NpF2+2 -# Enthalpy of formation: -291.746 kcal/mol - -analytic -2.6793e+002 -4.2056e-002 9.7952e+003 1.0629e+002 1.6715e+002 -# -Range: 25-150 - -1.0000 Np+++ + 1.0000 HPO4-- + 1.0000 H+ = NpH2PO4++ - -llnl_gamma 4.5 - log_k +2.4000 - -delta_H 6.0874 kJ/mol # Calculated enthalpy of reaction NpH2PO4+2 -# Enthalpy of formation: -433.34 kcal/mol - -analytic 6.0731e+003 1.4733e+000 -1.7919e+005 -2.3880e+003 -3.0582e+003 -# -Range: 25-150 - -1.0000 Np++++ + 1.0000 HPO4-- = NpHPO4++ - -llnl_gamma 4.5 - log_k +12.9000 - -delta_H 7.54554 kJ/mol # Calculated enthalpy of reaction NpHPO4+2 -# Enthalpy of formation: -439.899 kcal/mol - -analytic -7.2792e+003 -1.7476e+000 2.1770e+005 2.8624e+003 3.7154e+003 -# -Range: 25-150 - -2.0000 HCO3- + 1.0000 NpO2++ = NpO2(CO3)2-- +2.0000 H+ - -llnl_gamma 4.0 - log_k -6.6576 - -delta_H 57.2588 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-2 -# Enthalpy of formation: -521.77 kcal/mol - -analytic 2.6597e+002 7.5850e-002 -9.9987e+003 -1.0576e+002 -1.5610e+002 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 NpO2+ = NpO2(CO3)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -13.6576 - -delta_H 58.1553 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-3 -# Enthalpy of formation: -549.642 kcal/mol - -analytic 2.6012e+002 7.3174e-002 -1.0250e+004 -1.0556e+002 -1.6002e+002 -# -Range: 0-300 - -3.0000 HCO3- + 1.0000 NpO2+ = NpO2(CO3)3-5 +3.0000 H+ - -llnl_gamma 4.0 - log_k -22.4864 - -delta_H 70.176 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-5 -# Enthalpy of formation: -711.667 kcal/mol - -analytic 3.7433e+002 1.2938e-001 -1.2791e+004 -1.5861e+002 -1.9970e+002 -# -Range: 0-300 - -3.0000 HCO3- + 1.0000 NpO2++ = NpO2(CO3)3---- +3.0000 H+ - -llnl_gamma 4.0 - log_k -10.5864 - -delta_H 3.14711 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-4 -# Enthalpy of formation: -699.601 kcal/mol - -analytic 3.7956e+002 1.1163e-001 -1.0607e+004 -1.5674e+002 -1.6562e+002 -# -Range: 0-300 - -1.0000 NpO2+ + 1.0000 HCO3- = NpO2CO3- +1.0000 H+ - -llnl_gamma 4.0 - log_k -5.7288 - -delta_H 69.1634 kJ/mol # Calculated enthalpy of reaction NpO2CO3- -# Enthalpy of formation: -382.113 kcal/mol - -analytic 1.4634e+002 2.6576e-002 -8.2036e+003 -5.3534e+001 -1.2805e+002 -# -Range: 0-300 - -1.0000 NpO2+ + 1.0000 Cl- = NpO2Cl - -llnl_gamma 3.0 - log_k -0.4 - -delta_H 15.4492 kJ/mol # Calculated enthalpy of reaction NpO2Cl -# Enthalpy of formation: -269.986 kcal/mol - -analytic 4.5109e+002 9.0437e-002 -1.5453e+004 -1.7241e+002 -2.6371e+002 -# -Range: 25-150 - -1.0000 NpO2++ + 1.0000 Cl- = NpO2Cl+ - -llnl_gamma 4.0 - log_k -0.2 - -delta_H 11.6239 kJ/mol # Calculated enthalpy of reaction NpO2Cl+ -# Enthalpy of formation: -242.814 kcal/mol - -analytic -1.2276e+003 -2.5435e-001 3.8507e+004 4.7447e+002 6.5715e+002 -# -Range: 25-150 - -1.0000 NpO2+ + 1.0000 F- = NpO2F - -llnl_gamma 3.0 - log_k +1.0000 - -delta_H 34.2521 kJ/mol # Calculated enthalpy of reaction NpO2F -# Enthalpy of formation: -305.709 kcal/mol - -analytic -1.9364e+002 -4.4083e-002 4.5602e+003 7.7791e+001 7.7840e+001 -# -Range: 25-150 - -1.0000 NpO2++ + 1.0000 F- = NpO2F+ - -llnl_gamma 4.0 - log_k +4.6000 - -delta_H 0.883568 kJ/mol # Calculated enthalpy of reaction NpO2F+ -# Enthalpy of formation: -285.598 kcal/mol - -analytic 9.6320e+002 2.4799e-001 -2.7614e+004 -3.7985e+002 -4.7128e+002 -# -Range: 25-150 - -2.0000 F- + 1.0000 NpO2++ = NpO2F2 - -llnl_gamma 3.0 - log_k +7.8000 - -delta_H 2.60319 kJ/mol # Calculated enthalpy of reaction NpO2F2 -# Enthalpy of formation: -365.337 kcal/mol - -analytic 1.9648e+002 6.4083e-002 -4.5601e+003 -7.7790e+001 -7.7840e+001 -# -Range: 25-150 - -1.0000 NpO2+ + 1.0000 HPO4-- + 1.0000 H+ = NpO2H2PO4 - -llnl_gamma 3.0 - log_k +0.6000 - -delta_H 18.717 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4 -# Enthalpy of formation: -538.087 kcal/mol - -analytic 1.0890e+003 2.7738e-001 -3.0654e+004 -4.3171e+002 -5.2317e+002 -# -Range: 25-150 - -1.0000 NpO2++ + 1.0000 HPO4-- + 1.0000 H+ = NpO2H2PO4+ - -llnl_gamma 4.0 - log_k +2.3000 - -delta_H 9.31014 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4+ -# Enthalpy of formation: -512.249 kcal/mol - -analytic -5.6996e+003 -1.4008e+000 1.6898e+005 2.2441e+003 2.8838e+003 -# -Range: 25-150 - -1.0000 NpO2++ + 1.0000 HPO4-- = NpO2HPO4 - -llnl_gamma 3.0 - log_k +8.2000 - -delta_H -6.47609 kJ/mol # Calculated enthalpy of reaction NpO2HPO4 -# Enthalpy of formation: -516.022 kcal/mol - -analytic 4.8515e+003 1.2189e+000 -1.4069e+005 -1.9135e+003 -2.4011e+003 -# -Range: 25-150 - -1.0000 NpO2+ + 1.0000 HPO4-- = NpO2HPO4- - -llnl_gamma 4.0 - log_k +3.5000 - -delta_H 49.8668 kJ/mol # Calculated enthalpy of reaction NpO2HPO4- -# Enthalpy of formation: -530.642 kcal/mol - -analytic -4.1705e+003 -9.9302e-001 1.2287e+005 1.6399e+003 2.0969e+003 -# -Range: 25-150 - -1.0000 NpO2+ + 1.0000 H2O = NpO2OH +1.0000 H+ - -llnl_gamma 3.0 - log_k -8.9 - -delta_H 43.6285 kJ/mol # Calculated enthalpy of reaction NpO2OH -# Enthalpy of formation: -291.635 kcal/mol - -analytic -4.5710e+002 -1.2286e-001 1.0640e+004 1.8151e+002 1.8163e+002 -# -Range: 25-150 - -1.0000 NpO2++ + 1.0000 H2O = NpO2OH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -5.2 - -delta_H 43.3805 kJ/mol # Calculated enthalpy of reaction NpO2OH+ -# Enthalpy of formation: -263.608 kcal/mol - -analytic 1.7485e+002 4.0017e-002 -7.5154e+003 -6.7399e+001 -1.2823e+002 -# -Range: 25-150 - -1.0000 SO4-- + 1.0000 NpO2++ = NpO2SO4 - -llnl_gamma 3.0 - log_k +3.3000 - -delta_H 19.8789 kJ/mol # Calculated enthalpy of reaction NpO2SO4 -# Enthalpy of formation: -418.308 kcal/mol - -analytic -1.5624e+002 7.3296e-003 6.7555e+003 5.4435e+001 1.1527e+002 -# -Range: 25-150 - -1.0000 SO4-- + 1.0000 NpO2+ = NpO2SO4- - -llnl_gamma 4.0 - log_k +0.4000 - -delta_H 19.1395 kJ/mol # Calculated enthalpy of reaction NpO2SO4- -# Enthalpy of formation: -446.571 kcal/mol - -analytic -3.1804e+002 -9.3472e-002 7.6002e+003 1.2965e+002 1.2973e+002 -# -Range: 25-150 - -1.0000 Np+++ + 1.0000 H2O = NpOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7 - -delta_H 50.1031 kJ/mol # Calculated enthalpy of reaction NpOH+2 -# Enthalpy of formation: -182.322 kcal/mol - -analytic 1.4062e+002 3.2671e-002 -6.7555e+003 -5.4435e+001 -1.1526e+002 -# -Range: 25-150 - -1.0000 Np++++ + 1.0000 H2O = NpOH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -1 - -delta_H 51.0089 kJ/mol # Calculated enthalpy of reaction NpOH+3 -# Enthalpy of formation: -189.013 kcal/mol - -analytic -1.8373e+002 -5.2443e-002 2.7025e+003 7.6503e+001 4.6154e+001 -# -Range: 25-150 - -1.0000 SO4-- + 1.0000 Np++++ = NpSO4++ - -llnl_gamma 4.5 - log_k +5.5000 - -delta_H 20.7377 kJ/mol # Calculated enthalpy of reaction NpSO4+2 -# Enthalpy of formation: -345.331 kcal/mol - -analytic 3.9477e+002 1.1981e-001 -1.0978e+004 -1.5687e+002 -1.8736e+002 -# -Range: 25-150 - -1.0000 H2O = OH- +1.0000 H+ - -llnl_gamma 3.5 - log_k -13.9951 - -delta_H 55.8146 kJ/mol # Calculated enthalpy of reaction OH- -# Enthalpy of formation: -54.977 kcal/mol - -analytic -6.7506e+001 -3.0619e-002 -1.9901e+003 2.8004e+001 -3.1033e+001 -# -Range: 0-300 - -2.0000 HPO4-- = P2O7---- +1.0000 H2O - -llnl_gamma 4.0 - log_k -3.7463 - -delta_H 27.2256 kJ/mol # Calculated enthalpy of reaction P2O7-4 -# Enthalpy of formation: -2271.1 kJ/mol - -analytic 4.0885e+002 1.3243e-001 -1.1373e+004 -1.6727e+002 -1.7758e+002 -# -Range: 0-300 - -3.0000 H+ + 1.0000 HPO4-- = PH4+ +2.0000 O2 - -llnl_gamma 4.0 - log_k -212.7409 - -delta_H 0 # Not possible to calculate enthalpy of reaction PH4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 H+ + 1.0000 F- = PO3F-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +7.1993 - -delta_H 0 # Not possible to calculate enthalpy of reaction PO3F-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- = PO4--- +1.0000 H+ - -llnl_gamma 4.0 - log_k -12.3218 - -delta_H 14.7068 kJ/mol # Calculated enthalpy of reaction PO4-3 -# Enthalpy of formation: -305.3 kcal/mol - -analytic -7.6170e+001 -3.3574e-002 1.3405e+002 2.9658e+001 2.1140e+000 -# -Range: 0-300 - -2.0000 BrO3- + 1.0000 Pb++ = Pb(BrO3)2 - -llnl_gamma 3.0 - log_k +5.1939 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(BrO3)2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 CH3COOH + 1.0000 Pb++ = Pb(CH3COO)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -6.1133 - -delta_H 10.5437 kJ/mol # Calculated enthalpy of reaction Pb(CH3COO)2 -# Enthalpy of formation: -229.46 kcal/mol - -analytic -1.7315e+001 -1.0618e-003 -3.6365e+003 6.9263e+000 5.8659e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Pb++ = Pb(CH3COO)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -8.972 - -delta_H -2.84512 kJ/mol # Calculated enthalpy of reaction Pb(CH3COO)3- -# Enthalpy of formation: -348.76 kcal/mol - -analytic 1.2417e+001 -3.1481e-003 -9.4152e+003 -1.6846e+000 1.3623e+006 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 Pb++ = Pb(CO3)2-- +2.0000 H+ - -llnl_gamma 4.0 - log_k -11.2576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(CO3)2-2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 ClO3- + 1.0000 Pb++ = Pb(ClO3)2 - -llnl_gamma 3.0 - log_k -0.5133 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(ClO3)2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Pb++ = Pb(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -17.0902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Pb++ = Pb(OH)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -28.0852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)3- -# Enthalpy of formation: -0 kcal/mol - -2.0000 Thiocyanate- + 1.0000 Pb++ = Pb(Thiocyanate)2 - -llnl_gamma 3.0 - log_k +1.2455 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 Pb++ + 1.0000 H2O = Pb2OH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -6.3951 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2OH+3 -# Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 3.0000 Pb++ = Pb3(OH)4++ +4.0000 H+ - -llnl_gamma 4.5 - log_k -23.8803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(OH)4+2 -# Enthalpy of formation: -0 kcal/mol - -4.0000 Pb++ + 4.0000 H2O = Pb4(OH)4++++ +4.0000 H+ - -llnl_gamma 5.5 - log_k -20.8803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4(OH)4+4 -# Enthalpy of formation: -0 kcal/mol - -8.0000 H2O + 6.0000 Pb++ = Pb6(OH)8++++ +8.0000 H+ - -llnl_gamma 5.5 - log_k -43.5606 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb6(OH)8+4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 Br- = PbBr+ - -llnl_gamma 4.0 - log_k +1.1831 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 Br- + 1.0000 Pb++ = PbBr2 - -llnl_gamma 3.0 - log_k +1.5062 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 Br- + 1.0000 Pb++ = PbBr3- - -llnl_gamma 4.0 - log_k +1.2336 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr3- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 BrO3- = PbBrO3+ - -llnl_gamma 4.0 - log_k +1.9373 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbBrO3+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 CH3COOH = PbCH3COO+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.3603 - -delta_H -2.33147e-15 kJ/mol # Calculated enthalpy of reaction PbCH3COO+ -# Enthalpy of formation: -115.88 kcal/mol - -analytic -2.6822e+001 1.0992e-003 7.3688e+002 8.4407e+000 7.0266e+004 -# -Range: 0-300 - -1.0000 Pb++ + 1.0000 HCO3- = PbCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -3.7488 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbCO3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 Cl- = PbCl+ - -llnl_gamma 4.0 - log_k +1.4374 - -delta_H 4.53127 kJ/mol # Calculated enthalpy of reaction PbCl+ -# Enthalpy of formation: -38.63 kcal/mol - -analytic 1.1948e+002 4.3527e-002 -2.7666e+003 -4.9190e+001 -4.3206e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Pb++ = PbCl2 - -llnl_gamma 3.0 - log_k +2.0026 - -delta_H 8.14206 kJ/mol # Calculated enthalpy of reaction PbCl2 -# Enthalpy of formation: -77.7 kcal/mol - -analytic 2.2537e+002 7.7574e-002 -5.5112e+003 -9.2131e+001 -8.6064e+001 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Pb++ = PbCl3- - -llnl_gamma 4.0 - log_k +1.6881 - -delta_H 7.86174 kJ/mol # Calculated enthalpy of reaction PbCl3- -# Enthalpy of formation: -117.7 kcal/mol - -analytic 2.5254e+002 8.9159e-002 -6.0116e+003 -1.0395e+002 -9.3880e+001 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 Pb++ = PbCl4-- - -llnl_gamma 4.0 - log_k +1.4909 - -delta_H -7.18811 kJ/mol # Calculated enthalpy of reaction PbCl4-2 -# Enthalpy of formation: -161.23 kcal/mol - -analytic 1.4048e+002 7.6332e-002 -1.1507e+003 -6.3786e+001 -1.7997e+001 -# -Range: 0-300 - -1.0000 Pb++ + 1.0000 ClO3- = PbClO3+ - -llnl_gamma 4.0 - log_k -0.2208 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbClO3+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 F- = PbF+ - -llnl_gamma 4.0 - log_k +0.8284 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbF+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 F- + 1.0000 Pb++ = PbF2 - -llnl_gamma 3.0 - log_k +1.6132 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbF2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 HPO4-- + 1.0000 H+ = PbH2PO4+ - -llnl_gamma 4.0 - log_k +1.5000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbH2PO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 HPO4-- = PbHPO4 - -llnl_gamma 3.0 - log_k +3.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 I- = PbI+ - -llnl_gamma 4.0 - log_k +1.9597 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbI+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 I- + 1.0000 Pb++ = PbI2 - -llnl_gamma 3.0 - log_k +2.7615 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbI2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 I- + 1.0000 Pb++ = PbI3- - -llnl_gamma 4.0 - log_k +3.3355 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbI3- -# Enthalpy of formation: -0 kcal/mol - -4.0000 I- + 1.0000 Pb++ = PbI4-- - -llnl_gamma 4.0 - log_k +4.0672 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbI4-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 NO3- = PbNO3+ - -llnl_gamma 4.0 - log_k +1.2271 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbNO3+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 H2O = PbOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -7.6951 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbOH+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Pb++ = PbP2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +7.4136 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbP2O7-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Thiocyanate- + 1.0000 Pb++ = PbThiocyanate+ - -llnl_gamma 4.0 - log_k +0.9827 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbThiocyanate+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pd++ + 1.0000 Cl- = PdCl+ - -llnl_gamma 4.0 - log_k +6.0993 - -delta_H -31.995 kJ/mol # Calculated enthalpy of reaction PdCl+ -# Enthalpy of formation: -5.5 kcal/mol - -analytic 7.2852e+001 3.6886e-002 7.3102e+002 -3.2402e+001 1.1385e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Pd++ = PdCl2 - -llnl_gamma 3.0 - log_k +10.7327 - -delta_H -66.1658 kJ/mol # Calculated enthalpy of reaction PdCl2 -# Enthalpy of formation: -53.6 kcal/mol - -analytic 1.6849e+002 7.9321e-002 8.2874e+002 -7.4416e+001 1.2882e+001 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Pd++ = PdCl3- - -llnl_gamma 4.0 - log_k +13.0937 - -delta_H -101.592 kJ/mol # Calculated enthalpy of reaction PdCl3- -# Enthalpy of formation: -102 kcal/mol - -analytic 4.5978e+001 6.2999e-002 6.9333e+003 -3.0257e+001 1.0817e+002 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 Pd++ = PdCl4-- - -llnl_gamma 4.0 - log_k +15.1615 - -delta_H -152.08 kJ/mol # Calculated enthalpy of reaction PdCl4-2 -# Enthalpy of formation: -154 kcal/mol - -analytic -3.2209e+001 5.3432e-002 1.2180e+004 -3.7814e+000 1.9006e+002 -# -Range: 0-300 - -1.0000 Pd++ + 1.0000 H2O = PdO +2.0000 H+ - -llnl_gamma 3.0 - log_k -2.19 - -delta_H 6.43081 kJ/mol # Calculated enthalpy of reaction PdO -# Enthalpy of formation: -24.7 kcal/mol - -analytic 1.3587e+002 2.9292e-002 -4.6645e+003 -5.2997e+001 -7.2825e+001 -# -Range: 0-300 - -1.0000 Pd++ + 1.0000 H2O = PdOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -1.0905 - -delta_H -3.19239 kJ/mol # Calculated enthalpy of reaction PdOH+ -# Enthalpy of formation: -27 kcal/mol - -analytic 1.4291e+001 5.8382e-003 -1.9881e+002 -6.6475e+000 -3.1065e+000 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 Pm+++ = Pm(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.9576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(CO3)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Pm+++ = Pm(HPO4)2- - -llnl_gamma 4.0 - log_k +9.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(HPO4)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Pm+++ = Pm(OH)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -16.7902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)2+ -# Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Pm+++ = Pm(OH)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -26.1852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Pm+++ = Pm(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.6837 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Pm+++ = Pm(SO4)2- - -llnl_gamma 4.0 - log_k +5.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pm+++ + 1.0000 HCO3- = PmCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.6288 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmCO3+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pm+++ + 1.0000 Cl- = PmCl++ - -llnl_gamma 4.5 - log_k +0.3400 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmCl+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pm+++ + 1.0000 F- = PmF++ - -llnl_gamma 4.5 - log_k +3.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmF+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pm+++ + 1.0000 HPO4-- + 1.0000 H+ = PmH2PO4++ - -llnl_gamma 4.5 - log_k +9.6054 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmH2PO4+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pm+++ + 1.0000 HCO3- = PmHCO3++ - -llnl_gamma 4.5 - log_k +2.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmHCO3+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pm+++ + 1.0000 HPO4-- = PmHPO4+ - -llnl_gamma 4.0 - log_k +5.5000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmHPO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pm+++ + 1.0000 NO3- = PmNO3++ - -llnl_gamma 4.5 - log_k +1.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmNO3+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pm+++ + 1.0000 H2O = PmOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.9951 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmOH+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pm+++ + 1.0000 HPO4-- = PmPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k -0.3718 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Pm+++ = PmSO4+ - -llnl_gamma 4.0 - log_k +3.5000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmSO4+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 CH3COOH + 1.0000 Pr+++ = Pr(CH3COO)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.8525 - -delta_H -23.8906 kJ/mol # Calculated enthalpy of reaction Pr(CH3COO)2+ -# Enthalpy of formation: -406.71 kcal/mol - -analytic -1.6464e+001 6.2989e-004 -4.4771e+002 3.6947e+000 3.3816e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Pr+++ = Pr(CH3COO)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.2023 - -delta_H -40.3756 kJ/mol # Calculated enthalpy of reaction Pr(CH3COO)3 -# Enthalpy of formation: -526.75 kcal/mol - -analytic -1.2007e+001 4.9332e-004 0.0000e+000 0.0000e+000 3.2789e+005 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 Pr+++ = Pr(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -8.1076 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(CO3)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Pr+++ = Pr(HPO4)2- - -llnl_gamma 4.0 - log_k +8.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(HPO4)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Pr+++ = Pr(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -5.5637 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Pr+++ = Pr(SO4)2- - -llnl_gamma 4.0 - log_k +4.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pr+++ + 1.0000 CH3COOH = PrCH3COO++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.0451 - -delta_H -12.4683 kJ/mol # Calculated enthalpy of reaction PrAcetate+2 -# Enthalpy of formation: -287.88 kcal/mol - -analytic -8.5624e+000 9.3878e-004 -5.7551e+002 2.2087e+000 2.4126e+005 -# -Range: 0-300 - -1.0000 Pr+++ + 1.0000 HCO3- = PrCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.7722 - -delta_H 92.458 kJ/mol # Calculated enthalpy of reaction PrCO3+ -# Enthalpy of formation: -311.6 kcal/mol - -analytic 2.2079e+002 5.2156e-002 -6.5821e+003 -8.7701e+001 -1.0277e+002 -# -Range: 0-300 - -1.0000 Pr+++ + 1.0000 Cl- = PrCl++ - -llnl_gamma 4.5 - log_k +0.3086 - -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction PrCl+2 -# Enthalpy of formation: -205.3 kcal/mol - -analytic 7.5152e+001 3.7446e-002 -1.6661e+003 -3.2490e+001 -2.6020e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Pr+++ = PrCl2+ - -llnl_gamma 4.0 - log_k +0.0308 - -delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction PrCl2+ -# Enthalpy of formation: -243.8 kcal/mol - -analytic 2.2848e+002 8.1250e-002 -6.0401e+003 -9.3909e+001 -9.4318e+001 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Pr+++ = PrCl3 - -llnl_gamma 3.0 - log_k -0.3203 - -delta_H 14.2214 kJ/mol # Calculated enthalpy of reaction PrCl3 -# Enthalpy of formation: -285.2 kcal/mol - -analytic 4.5016e+002 1.3095e-001 -1.2588e+004 -1.8075e+002 -1.9656e+002 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 Pr+++ = PrCl4- - -llnl_gamma 4.0 - log_k -0.7447 - -delta_H -4.05011 kJ/mol # Calculated enthalpy of reaction PrCl4- -# Enthalpy of formation: -329.5 kcal/mol - -analytic 5.4245e+002 1.3647e-001 -1.5564e+004 -2.1485e+002 -2.4302e+002 -# -Range: 0-300 - -1.0000 Pr+++ + 1.0000 F- = PrF++ - -llnl_gamma 4.5 - log_k +4.2221 - -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction PrF+2 -# Enthalpy of formation: -243.4 kcal/mol - -analytic 9.5146e+001 4.1115e-002 -2.5463e+003 -3.8236e+001 -3.9760e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 Pr+++ = PrF2+ - -llnl_gamma 4.0 - log_k +7.3447 - -delta_H 14.644 kJ/mol # Calculated enthalpy of reaction PrF2+ -# Enthalpy of formation: -325.6 kcal/mol - -analytic 2.4997e+002 8.5251e-002 -6.1908e+003 -9.9912e+001 -9.6675e+001 -# -Range: 0-300 - -3.0000 F- + 1.0000 Pr+++ = PrF3 - -llnl_gamma 3.0 - log_k +9.6610 - -delta_H -6.4852 kJ/mol # Calculated enthalpy of reaction PrF3 -# Enthalpy of formation: -410.8 kcal/mol - -analytic 4.7885e+002 1.3764e-001 -1.2080e+004 -1.8980e+002 -1.8864e+002 -# -Range: 0-300 - -4.0000 F- + 1.0000 Pr+++ = PrF4- - -llnl_gamma 4.0 - log_k +11.5375 - -delta_H -47.2792 kJ/mol # Calculated enthalpy of reaction PrF4- -# Enthalpy of formation: -500.7 kcal/mol - -analytic 5.5774e+002 1.4067e-001 -1.3523e+004 -2.1933e+002 -2.1118e+002 -# -Range: 0-300 - -1.0000 Pr+++ + 1.0000 HPO4-- + 1.0000 H+ = PrH2PO4++ - -llnl_gamma 4.5 - log_k +9.5950 - -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction PrH2PO4+2 -# Enthalpy of formation: -481.5 kcal/mol - -analytic 1.0501e+002 6.3059e-002 3.8161e+002 -4.6656e+001 5.9234e+000 -# -Range: 0-300 - -1.0000 Pr+++ + 1.0000 HCO3- = PrHCO3++ - -llnl_gamma 4.5 - log_k +1.9190 - -delta_H -12.9788 kJ/mol # Calculated enthalpy of reaction PrHCO3+2 -# Enthalpy of formation: -336.8 kcal/mol - -analytic 2.2010e+001 2.8541e-002 1.4574e+003 -1.3522e+001 2.2734e+001 -# -Range: 0-300 - -1.0000 Pr+++ + 1.0000 HPO4-- = PrHPO4+ - -llnl_gamma 4.0 - log_k +5.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PrHPO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pr+++ + 1.0000 NO3- = PrNO3++ - -llnl_gamma 4.5 - log_k +0.6546 - -delta_H -27.9115 kJ/mol # Calculated enthalpy of reaction PrNO3+2 -# Enthalpy of formation: -224.9 kcal/mol - -analytic 1.4297e+001 2.5214e-002 2.1756e+003 -1.1490e+001 3.3943e+001 -# -Range: 0-300 - -1.0000 Pr+++ + 1.0000 H2O = PrO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -17.29 - -delta_H 117.642 kJ/mol # Calculated enthalpy of reaction PrO+ -# Enthalpy of formation: -209 kcal/mol - -analytic 1.7927e+002 2.9467e-002 -1.3815e+004 -6.4259e+001 -2.1562e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Pr+++ = PrO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -37.5852 - -delta_H 301.39 kJ/mol # Calculated enthalpy of reaction PrO2- -# Enthalpy of formation: -233.4 kcal/mol - -analytic -4.4480e+001 -1.6327e-002 -7.9031e+003 1.9348e+001 -8.5440e+005 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Pr+++ = PrO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -26.5901 - -delta_H 231.517 kJ/mol # Calculated enthalpy of reaction PrO2H -# Enthalpy of formation: -250.1 kcal/mol - -analytic 3.3930e+002 4.4894e-002 -2.3769e+004 -1.2106e+002 -3.7099e+002 -# -Range: 0-300 - -1.0000 Pr+++ + 1.0000 H2O = PrOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -8.274 - -delta_H 81.2407 kJ/mol # Calculated enthalpy of reaction PrOH+2 -# Enthalpy of formation: -217.7 kcal/mol - -analytic 5.6599e+001 1.1073e-002 -5.9197e+003 -1.9525e+001 -9.2388e+001 -# -Range: 0-300 - -1.0000 Pr+++ + 1.0000 HPO4-- = PrPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k -0.7218 - -delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Pr+++ = PrSO4+ - -llnl_gamma 4.0 - log_k -3.687 - -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction PrSO4+ -# Enthalpy of formation: -381.5 kcal/mol - -analytic 2.9156e+002 8.4671e-002 -1.0638e+004 -1.1509e+002 -1.6608e+002 -# -Range: 0-300 - -2.0000 HPO4-- + 1.0000 Pu++++ = Pu(HPO4)2 - -llnl_gamma 3.0 - log_k +23.8483 - -delta_H 25.9279 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2 -# Enthalpy of formation: -3094.13 kJ/mol - -analytic 9.2387e+002 3.2577e-001 -2.0881e+004 -3.7466e+002 -3.5492e+002 -# -Range: 0-200 - -3.0000 HPO4-- + 1.0000 Pu++++ = Pu(HPO4)3-- - -llnl_gamma 4.0 - log_k +33.4599 - -delta_H -6.49412 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)3-2 -# Enthalpy of formation: -4418.63 kJ/mol - -analytic 6.4515e+002 2.3011e-001 -1.2752e+004 -2.5761e+002 -1.9917e+002 -# -Range: 0-300 - -4.0000 HPO4-- + 1.0000 Pu++++ = Pu(HPO4)4---- - -llnl_gamma 4.0 - log_k +43.2467 - -delta_H -77.4832 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)4-4 -# Enthalpy of formation: -5781.7 kJ/mol - -analytic 8.5301e+002 3.0730e-001 -1.3644e+004 -3.4573e+002 -2.1316e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Pu++++ = Pu(OH)2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k -2.3235 - -delta_H 74.3477 kJ/mol # Calculated enthalpy of reaction Pu(OH)2+2 -# Enthalpy of formation: -1033.22 kJ/mol - -analytic 7.5979e+001 6.8394e-003 -6.3710e+003 -2.3833e+001 -9.9435e+001 -# -Range: 0-300 - -3.0000 H2O + 1.0000 Pu++++ = Pu(OH)3+ +3.0000 H+ - -llnl_gamma 4.0 - log_k -5.281 - -delta_H 96.578 kJ/mol # Calculated enthalpy of reaction Pu(OH)3+ -# Enthalpy of formation: -1296.83 kJ/mol - -analytic 1.0874e+002 1.4199e-002 -8.4954e+003 -3.6278e+001 -1.3259e+002 -# -Range: 0-300 - -4.0000 H2O + 1.0000 Pu++++ = Pu(OH)4 +4.0000 H+ - -llnl_gamma 3.0 - log_k -9.5174 - -delta_H 109.113 kJ/mol # Calculated enthalpy of reaction Pu(OH)4 -# Enthalpy of formation: -1570.13 kJ/mol - -analytic 2.7913e+002 1.0252e-001 -1.1289e+004 -1.1369e+002 -1.9181e+002 -# -Range: 0-200 - -2.0000 SO4-- + 1.0000 Pu++++ = Pu(SO4)2 - -llnl_gamma 3.0 - log_k +10.2456 - -delta_H 41.0122 kJ/mol # Calculated enthalpy of reaction Pu(SO4)2 -# Enthalpy of formation: -2314.08 kJ/mol - -analytic 5.3705e+002 1.9308e-001 -1.3213e+004 -2.1824e+002 -2.2457e+002 -# -Range: 0-200 - -2.0000 SO4-- + 1.0000 Pu+++ = Pu(SO4)2- - -llnl_gamma 4.0 - log_k +6.3200 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pu(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pu++++ + 1.0000 F- = PuF+++ - -llnl_gamma 5.0 - log_k +8.4600 - -delta_H 0 # Not possible to calculate enthalpy of reaction PuF+3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 F- + 1.0000 Pu++++ = PuF2++ - -llnl_gamma 4.5 - log_k +15.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PuF2+2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 F- + 1.0000 Pu++++ = PuF3+ - -llnl_gamma 4.0 - log_k +5.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PuF3+ -# Enthalpy of formation: -0 kcal/mol - -4.0000 F- + 1.0000 Pu++++ = PuF4 - -llnl_gamma 3.0 - log_k +4.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PuF4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Pu+++ + 1.0000 HPO4-- + 1.0000 H+ = PuH2PO4++ - -llnl_gamma 4.5 - log_k +9.6817 - -delta_H 28.597 kJ/mol # Calculated enthalpy of reaction PuH2PO4+2 -# Enthalpy of formation: -1855.04 kJ/mol - -analytic 2.1595e+002 6.4502e-002 -6.4723e+003 -8.2341e+001 -1.0106e+002 -# -Range: 0-300 - -1.0000 Pu++++ + 1.0000 HPO4-- = PuHPO4++ - -llnl_gamma 4.5 - log_k +13.0103 - -delta_H 40.306 kJ/mol # Calculated enthalpy of reaction PuHPO4+2 -# Enthalpy of formation: -1787.67 kJ/mol - -analytic 2.2662e+002 7.1073e-002 -6.9134e+003 -8.5504e+001 -1.0794e+002 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 PuO2++ = PuO2(CO3)2-- +2.0000 H+ - -llnl_gamma 4.0 - log_k -5.7428 - -delta_H 52.3345 kJ/mol # Calculated enthalpy of reaction PuO2(CO3)2-2 -# Enthalpy of formation: -2149.11 kJ/mol - -analytic 2.6589e+002 7.6132e-002 -9.7187e+003 -1.0577e+002 -1.5173e+002 -# -Range: 0-300 - -1.0000 PuO2++ + 1.0000 Cl- = PuO2Cl+ - -llnl_gamma 4.0 - log_k -0.2084 - -delta_H 11.6127 kJ/mol # Calculated enthalpy of reaction PuO2Cl+ -# Enthalpy of formation: -977.045 kJ/mol - -analytic 9.8385e+001 3.8617e-002 -2.5210e+003 -4.1075e+001 -3.9367e+001 -# -Range: 0-300 - -1.0000 PuO2++ + 1.0000 F- = PuO2F+ - -llnl_gamma 4.0 - log_k +5.6674 - -delta_H -5.2094 kJ/mol # Calculated enthalpy of reaction PuO2F+ -# Enthalpy of formation: -1162.13 kJ/mol - -analytic 1.1412e+002 4.1224e-002 -2.0503e+003 -4.6009e+001 -3.2027e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 PuO2++ = PuO2F2 - -llnl_gamma 3.0 - log_k +10.9669 - -delta_H -15.4738 kJ/mol # Calculated enthalpy of reaction PuO2F2 -# Enthalpy of formation: -1507.75 kJ/mol - -analytic 2.5502e+002 9.1597e-002 -4.4557e+003 -1.0362e+002 -7.5752e+001 -# -Range: 0-200 - -3.0000 F- + 1.0000 PuO2++ = PuO2F3- - -llnl_gamma 4.0 - log_k +15.9160 - -delta_H -29.4032 kJ/mol # Calculated enthalpy of reaction PuO2F3- -# Enthalpy of formation: -1857.02 kJ/mol - -analytic 3.6102e+002 8.6364e-002 -8.7129e+003 -1.3805e+002 -1.3606e+002 -# -Range: 0-300 - -4.0000 F- + 1.0000 PuO2++ = PuO2F4-- - -llnl_gamma 4.0 - log_k +18.7628 - -delta_H -39.9786 kJ/mol # Calculated enthalpy of reaction PuO2F4-2 -# Enthalpy of formation: -2202.95 kJ/mol - -analytic 4.6913e+002 1.3649e-001 -9.8336e+003 -1.8510e+002 -1.5358e+002 -# -Range: 0-300 - -1.0000 PuO2++ + 1.0000 HPO4-- + 1.0000 H+ = PuO2H2PO4+ - -llnl_gamma 4.0 - log_k +11.2059 - -delta_H -6.63904 kJ/mol # Calculated enthalpy of reaction PuO2H2PO4+ -# Enthalpy of formation: -2120.3 kJ/mol - -analytic 2.1053e+002 6.8671e-002 -4.3390e+003 -8.2930e+001 -6.7768e+001 -# -Range: 0-300 - -1.0000 PuO2+ + 1.0000 H2O = PuO2OH +1.0000 H+ - -llnl_gamma 3.0 - log_k -9.6674 - -delta_H 69.1763 kJ/mol # Calculated enthalpy of reaction PuO2OH -# Enthalpy of formation: -1130.85 kJ/mol - -analytic 7.1080e+001 2.6141e-002 -5.0337e+003 -2.8956e+001 -8.5504e+001 -# -Range: 0-200 - -1.0000 PuO2++ + 1.0000 H2O = PuO2OH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -5.6379 - -delta_H 45.2823 kJ/mol # Calculated enthalpy of reaction PuO2OH+ -# Enthalpy of formation: -1062.13 kJ/mol - -analytic -3.9012e+000 1.1645e-003 -1.1299e+003 1.3419e+000 -1.4364e+005 -# -Range: 0-300 - -1.0000 SO4-- + 1.0000 PuO2++ = PuO2SO4 - -llnl_gamma 3.0 - log_k +3.2658 - -delta_H 20.0746 kJ/mol # Calculated enthalpy of reaction PuO2SO4 -# Enthalpy of formation: -1711.11 kJ/mol - -analytic 2.0363e+002 7.3903e-002 -5.1940e+003 -8.2833e+001 -8.8273e+001 -# -Range: 0-200 - -1.0000 Pu+++ + 1.0000 H2O = PuOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.968 - -delta_H 53.5143 kJ/mol # Calculated enthalpy of reaction PuOH+2 -# Enthalpy of formation: -823.876 kJ/mol - -analytic 3.0065e+000 3.0278e-003 -1.9675e+003 -1.6100e+000 -1.1524e+005 -# -Range: 0-300 - -1.0000 Pu++++ + 1.0000 H2O = PuOH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -0.5048 - -delta_H 48.1823 kJ/mol # Calculated enthalpy of reaction PuOH+3 -# Enthalpy of formation: -773.549 kJ/mol - -analytic 4.1056e+001 1.1119e-003 -3.9252e+003 -1.1609e+001 -6.1260e+001 -# -Range: 0-300 - -1.0000 SO4-- + 1.0000 Pu+++ = PuSO4+ - -llnl_gamma 4.0 - log_k +3.4935 - -delta_H 14.6006 kJ/mol # Calculated enthalpy of reaction PuSO4+ -# Enthalpy of formation: -1486.55 kJ/mol - -analytic 1.9194e+002 7.7154e-002 -4.2751e+003 -7.9646e+001 -6.6765e+001 -# -Range: 0-300 - -1.0000 SO4-- + 1.0000 Pu++++ = PuSO4++ - -llnl_gamma 4.5 - log_k +5.7710 - -delta_H 12.3336 kJ/mol # Calculated enthalpy of reaction PuSO4+2 -# Enthalpy of formation: -1433.16 kJ/mol - -analytic 1.9418e+002 7.5477e-002 -4.2767e+003 -7.9425e+001 -6.6792e+001 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Ra++ = Ra(CH3COO)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -7.9018 - -delta_H 21.0874 kJ/mol # Calculated enthalpy of reaction Ra(CH3COO)2 -# Enthalpy of formation: -353.26 kcal/mol - -analytic 2.2767e+001 3.1254e-003 -6.4558e+003 -7.2253e+000 7.0689e+005 -# -Range: 0-300 - -1.0000 Ra++ + 1.0000 CH3COOH = RaCH3COO+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.709 - -delta_H 11.7989 kJ/mol # Calculated enthalpy of reaction RaCH3COO+ -# Enthalpy of formation: -239.38 kcal/mol - -analytic -1.8268e+001 2.9956e-003 1.9313e+001 5.2767e+000 4.9771e+004 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Rb+ = Rb(CH3COO)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -9.7636 - -delta_H -1.12968 kJ/mol # Calculated enthalpy of reaction Rb(CH3COO)2- -# Enthalpy of formation: -292.49 kcal/mol - -analytic -1.9198e+002 -4.2101e-002 5.5792e+003 7.1152e+001 8.7114e+001 -# -Range: 0-300 - -1.0000 Rb+ + 1.0000 Br- = RbBr - -llnl_gamma 3.0 - log_k -1.2168 - -delta_H 13.9327 kJ/mol # Calculated enthalpy of reaction RbBr -# Enthalpy of formation: -85.73 kcal/mol - -analytic 1.2054e+002 3.3825e-002 -3.9500e+003 -4.7920e+001 -6.1671e+001 -# -Range: 0-300 - -1.0000 Rb+ + 1.0000 CH3COOH = RbCH3COO +1.0000 H+ - -llnl_gamma 3.0 - log_k -4.7279 - -delta_H 4.89528 kJ/mol # Calculated enthalpy of reaction RbCH3COO -# Enthalpy of formation: -174.95 kcal/mol - -analytic 1.5661e+001 -2.4230e-003 -2.5280e+003 -5.4433e+000 2.0344e+005 -# -Range: 0-300 - -1.0000 Rb+ + 1.0000 Cl- = RbCl - -llnl_gamma 3.0 - log_k -0.9595 - -delta_H 13.1922 kJ/mol # Calculated enthalpy of reaction RbCl -# Enthalpy of formation: -96.8 kcal/mol - -analytic 1.2689e+002 3.5557e-002 -4.0822e+003 -5.0412e+001 -6.3736e+001 -# -Range: 0-300 - -1.0000 Rb+ + 1.0000 F- = RbF - -llnl_gamma 3.0 - log_k +0.9602 - -delta_H 1.92464 kJ/mol # Calculated enthalpy of reaction RbF -# Enthalpy of formation: -139.71 kcal/mol - -analytic 1.3893e+002 3.8188e-002 -3.8677e+003 -5.5109e+001 -6.0393e+001 -# -Range: 0-300 - -1.0000 Rb+ + 1.0000 I- = RbI - -llnl_gamma 3.0 - log_k -0.8136 - -delta_H 7.1128 kJ/mol # Calculated enthalpy of reaction RbI -# Enthalpy of formation: -71.92 kcal/mol - -analytic 1.1486e+002 3.3121e-002 -3.4217e+003 -4.6096e+001 -5.3426e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Ru+++ = Ru(Cl)2+ - -llnl_gamma 4.0 - log_k +3.7527 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)2+ -# Enthalpy of formation: -0 kcal/mol - -3.0000 Cl- + 1.0000 Ru+++ = Ru(Cl)3 - -llnl_gamma 3.0 - log_k +4.2976 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Ru+++ = Ru(OH)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.5148 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Ru(OH)2++ + 1.0000 Cl- = Ru(OH)2Cl+ - -llnl_gamma 4.0 - log_k +1.3858 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 Cl- + 1.0000 Ru(OH)2++ = Ru(OH)2Cl2 - -llnl_gamma 3.0 - log_k +1.8081 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 Cl- + 1.0000 Ru(OH)2++ = Ru(OH)2Cl3- - -llnl_gamma 4.0 - log_k +1.6172 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl3- -# Enthalpy of formation: -0 kcal/mol - -4.0000 Cl- + 1.0000 Ru(OH)2++ = Ru(OH)2Cl4-- - -llnl_gamma 4.0 - log_k +2.7052 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl4-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Ru(OH)2++ = Ru(OH)2SO4 - -llnl_gamma 3.0 - log_k +1.7941 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2SO4 -# Enthalpy of formation: -0 kcal/mol - -#3.0000 H2O + 1.0000 Ru++ + 0.5000 O2 = Ru(OH)4 +2.0000 H+ -# Ru(OH)2++ +1.0000 H2O +0.5000 O2 = 4.0000 H+ + 1.0000 RuO4-- log_k -25.2470 -# 4.0000 H+ + 1.0000 RuO4-- = Ru++ +2.0000 H2O +1.0000 O2 log_k +0.1610 -#1 + 2 + 3 -2H2O + Ru(OH)2++ = Ru(OH)4 + 2H+ - -llnl_gamma 3.0 -# log_k +18.0322 - log_k -7.0538 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)4 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Ru+++ = Ru(SO4)2- - -llnl_gamma 4.0 - log_k +3.0627 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -4.0000 Ru(OH)2++ + 4.0000 H2O = Ru4(OH)12++++ +4.0000 H+ - -llnl_gamma 5.5 - log_k +7.1960 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru4(OH)12+4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Ru++ + 1.0000 Cl- = RuCl+ - -llnl_gamma 4.0 - log_k -0.4887 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Ru+++ + 1.0000 Cl- = RuCl++ - -llnl_gamma 4.5 - log_k +2.1742 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+2 -# Enthalpy of formation: -0 kcal/mol - -4.0000 Cl- + 1.0000 Ru+++ = RuCl4- - -llnl_gamma 4.0 - log_k +4.1418 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl4- -# Enthalpy of formation: -0 kcal/mol - -5.0000 Cl- + 1.0000 Ru+++ = RuCl5-- - -llnl_gamma 4.0 - log_k +3.8457 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl5-2 -# Enthalpy of formation: -0 kcal/mol - -6.0000 Cl- + 1.0000 Ru+++ = RuCl6--- - -llnl_gamma 4.0 - log_k +3.4446 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl6-3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Ru+++ + 1.0000 H2O = RuOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.2392 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuOH+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Ru++ = RuSO4 - -llnl_gamma 3.0 - log_k +2.3547 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Ru+++ = RuSO4+ - -llnl_gamma 4.0 - log_k +1.9518 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 HS- = S-- +1.0000 H+ - -llnl_gamma 5.0 - log_k -12.9351 - -delta_H 49.0364 kJ/mol # Calculated enthalpy of reaction S-2 -# Enthalpy of formation: 32.928 kJ/mol - -analytic 9.7756e+001 3.2913e-002 -5.0784e+003 -4.1812e+001 -7.9273e+001 -# -Range: 0-300 - -2.0000 H+ + 2.0000 SO3-- = S2O5-- + H2O - -llnl_gamma 4.0 - log_k 9.5934 - -delta_H 0 # Not possible to calculate enthalpy of reaction S2O5-2 -# Enthalpy of formation: -0 kcal/mol - -analytic 0.12262E+03 0.62883E-01 -0.18005E+04 -0.50798E+02 -0.28132E+02 -# -Range: 0-300 - -2.0000 H+ + 1.0000 SO3-- = SO2 +1.0000 H2O - -llnl_gamma 3.0 - log_k +9.0656 - -delta_H 26.7316 kJ/mol # Calculated enthalpy of reaction SO2 -# Enthalpy of formation: -77.194 kcal/mol - -analytic 9.4048e+001 6.2127e-002 -1.1072e+003 -4.0310e+001 -1.7305e+001 -# -Range: 0-300 - -1.0000 Sb(OH)3 + 1.0000 H+ = Sb(OH)2+ +1.0000 H2O - -llnl_gamma 4.0 - log_k +1.4900 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2+ -# Enthalpy of formation: -0 kcal/mol - - -analytic -4.9192e+000 -1.6439e-004 1.4777e+003 6.0724e-001 2.3059e+001 -# -Range: 0-300 - -1.0000 Sb(OH)3 + 1.0000 H+ + 1.0000 F- = Sb(OH)2F +1.0000 H2O - -llnl_gamma 3.0 - log_k +7.1700 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2F -# Enthalpy of formation: -0 kcal/mol - - -analytic -1.6961e+002 5.7364e-002 2.7207e+004 3.7969e+001 -2.2834e+006 -# -Range: 0-300 - -1.0000 Sb(OH)3 + 1.0000 H2O = Sb(OH)4- +1.0000 H+ - -llnl_gamma 4.0 - log_k -11.92 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)4- -# Enthalpy of formation: -0 kcal/mol - - -analytic 4.9839e+001 -6.7112e-003 -4.8976e+003 -1.7138e+001 -8.3725e+004 -# -Range: 0-300 - -4.0000 HS- + 2.0000 Sb(OH)3 + 2.0000 H+ = Sb2S4-- +6.0000 H2O - -llnl_gamma 4.0 - log_k +39.1100 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sb2S4-2 -# Enthalpy of formation: -0 kcal/mol - - -analytic 1.7631e+002 8.3686e-002 9.7091e+003 -7.8605e+001 1.5145e+002 -# -Range: 0-300 - -4.0000 Cl- + 3.0000 H+ + 1.0000 Sb(OH)3 = SbCl4- +3.0000 H2O - -llnl_gamma 4.0 - log_k +3.0720 - -delta_H 0 # Not possible to calculate enthalpy of reaction SbCl4- -# Enthalpy of formation: -0 kcal/mol - -2.0000 CH3COOH + 1.0000 Sc+++ = Sc(CH3COO)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.7237 - -delta_H -43.1789 kJ/mol # Calculated enthalpy of reaction Sc(CH3COO)2+ -# Enthalpy of formation: -389.32 kcal/mol - -analytic -4.1862e+001 -3.9443e-005 2.1444e+002 1.2616e+001 5.5442e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Sc+++ = Sc(CH3COO)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -6.6777 - -delta_H -70.0402 kJ/mol # Calculated enthalpy of reaction Sc(CH3COO)3 -# Enthalpy of formation: -511.84 kcal/mol - -analytic -5.2525e+001 1.6181e-003 7.5022e+002 1.3988e+001 7.3540e+005 -# -Range: 0-300 - -1.0000 Sc+++ + 1.0000 CH3COOH = ScCH3COO++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -1.4294 - -delta_H -21.7568 kJ/mol # Calculated enthalpy of reaction ScCH3COO+2 -# Enthalpy of formation: -268.1 kcal/mol - -analytic -2.3400e+001 1.3144e-004 1.1125e+002 7.3527e+000 3.0025e+005 -# -Range: 0-300 - -6.0000 F- + 4.0000 H+ + 1.0000 SiO2 = SiF6-- +2.0000 H2O - -llnl_gamma 4.0 - log_k +26.2749 - -delta_H -70.9565 kJ/mol # Calculated enthalpy of reaction SiF6-2 -# Enthalpy of formation: -571 kcal/mol - -analytic 2.3209e+002 1.0685e-001 5.8428e+002 -9.6798e+001 9.0486e+000 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Sm+++ = Sm(CH3COO)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.7132 - -delta_H -25.5224 kJ/mol # Calculated enthalpy of reaction Sm(CH3COO)2+ -# Enthalpy of formation: -403.5 kcal/mol - -analytic -1.4192e+001 2.1732e-003 -1.0267e+003 2.9516e+000 4.4389e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Sm+++ = Sm(CH3COO)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -7.8798 - -delta_H -43.5554 kJ/mol # Calculated enthalpy of reaction Sm(CH3COO)3 -# Enthalpy of formation: -523.91 kcal/mol - -analytic -2.0765e+001 1.1047e-003 -5.1181e+002 3.4797e+000 5.0618e+005 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 Sm+++ = Sm(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.8576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(CO3)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Sm+++ = Sm(HPO4)2- - -llnl_gamma 4.0 - log_k +9.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(HPO4)2- -# Enthalpy of formation: -0 kcal/mol - -# Redundant with SmO2- -#4.0000 H2O + 1.0000 Sm+++ = Sm(OH)4- +4.0000 H+ -# -llnl_gamma 4.0 -# log_k -36.8803 -# -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)4- -## Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Sm+++ = Sm(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.2437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Sm+++ = Sm(SO4)2- - -llnl_gamma 4.0 - log_k +5.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Sm+++ + 1.0000 CH3COOH = SmCH3COO++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -1.9205 - -delta_H -13.598 kJ/mol # Calculated enthalpy of reaction SmCH3COO+2 -# Enthalpy of formation: -284.55 kcal/mol - -analytic -1.1734e+001 1.0889e-003 -5.1061e+002 3.3317e+000 2.6395e+005 -# -Range: 0-300 - -1.0000 Sm+++ + 1.0000 HCO3- = SmCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.479 - -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction SmCO3+ -# Enthalpy of formation: -308.8 kcal/mol - -analytic 2.3486e+002 5.3703e-002 -7.0193e+003 -9.2863e+001 -1.0960e+002 -# -Range: 0-300 - -1.0000 Sm+++ + 1.0000 Cl- = SmCl++ - -llnl_gamma 4.5 - log_k +0.3086 - -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction SmCl+2 -# Enthalpy of formation: -201.7 kcal/mol - -analytic 9.4972e+001 3.9428e-002 -2.4198e+003 -3.9718e+001 -3.7787e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Sm+++ = SmCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 19.9409 kJ/mol # Calculated enthalpy of reaction SmCl2+ -# Enthalpy of formation: -240.3 kcal/mol - -analytic 2.5872e+002 8.4154e-002 -7.2061e+003 -1.0493e+002 -1.1252e+002 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Sm+++ = SmCl3 - -llnl_gamma 3.0 - log_k -0.3936 - -delta_H 13.803 kJ/mol # Calculated enthalpy of reaction SmCl3 -# Enthalpy of formation: -281.7 kcal/mol - -analytic 4.9535e+002 1.3520e-001 -1.4325e+004 -1.9720e+002 -2.2367e+002 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 Sm+++ = SmCl4- - -llnl_gamma 4.0 - log_k -0.818 - -delta_H -5.30531 kJ/mol # Calculated enthalpy of reaction SmCl4- -# Enthalpy of formation: -326.2 kcal/mol - -analytic 6.0562e+002 1.4212e-001 -1.7982e+004 -2.3782e+002 -2.8077e+002 -# -Range: 0-300 - -1.0000 Sm+++ + 1.0000 F- = SmF++ - -llnl_gamma 4.5 - log_k +4.3687 - -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction SmF+2 -# Enthalpy of formation: -239.9 kcal/mol - -analytic 1.1514e+002 4.3117e-002 -3.2853e+003 -4.5499e+001 -5.1297e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 Sm+++ = SmF2+ - -llnl_gamma 4.0 - log_k +7.6379 - -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction SmF2+ -# Enthalpy of formation: -322.2 kcal/mol - -analytic 2.8030e+002 8.8143e-002 -7.2857e+003 -1.1092e+002 -1.1377e+002 -# -Range: 0-300 - -3.0000 F- + 1.0000 Sm+++ = SmF3 - -llnl_gamma 3.0 - log_k +10.0275 - -delta_H -8.5772 kJ/mol # Calculated enthalpy of reaction SmF3 -# Enthalpy of formation: -407.7 kcal/mol - -analytic 5.2425e+002 1.4191e-001 -1.3728e+004 -2.0628e+002 -2.1436e+002 -# -Range: 0-300 - -4.0000 F- + 1.0000 Sm+++ = SmF4- - -llnl_gamma 4.0 - log_k +11.9773 - -delta_H -49.7896 kJ/mol # Calculated enthalpy of reaction SmF4- -# Enthalpy of formation: -497.7 kcal/mol - -analytic 6.2228e+002 1.4659e-001 -1.5887e+004 -2.4275e+002 -2.4809e+002 -# -Range: 0-300 - -1.0000 Sm+++ + 1.0000 HPO4-- + 1.0000 H+ = SmH2PO4++ - -llnl_gamma 4.5 - log_k +9.4484 - -delta_H -15.8364 kJ/mol # Calculated enthalpy of reaction SmH2PO4+2 -# Enthalpy of formation: -477.8 kcal/mol - -analytic 1.2451e+002 6.4959e-002 -3.9576e+002 -5.3772e+001 -6.2124e+000 -# -Range: 0-300 - -1.0000 Sm+++ + 1.0000 HCO3- = SmHCO3++ - -llnl_gamma 4.5 - log_k +1.7724 - -delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction SmHCO3+2 -# Enthalpy of formation: -327.9 kcal/mol - -analytic 5.5520e+001 3.3265e-002 -7.3142e+002 -2.4727e+001 -1.1430e+001 -# -Range: 0-300 - -1.0000 Sm+++ + 1.0000 HPO4-- = SmHPO4+ - -llnl_gamma 4.0 - log_k +5.6000 - -delta_H 0 # Not possible to calculate enthalpy of reaction SmHPO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Sm+++ + 1.0000 NO3- = SmNO3++ - -llnl_gamma 4.5 - log_k +0.8012 - -delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction SmNO3+2 -# Enthalpy of formation: -221.6 kcal/mol - -analytic 3.3782e+001 2.7125e-002 1.5091e+003 -1.8632e+001 2.3537e+001 -# -Range: 0-300 - -1.0000 Sm+++ + 1.0000 H2O = SmO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -16.4837 - -delta_H 113.039 kJ/mol # Calculated enthalpy of reaction SmO+ -# Enthalpy of formation: -206.5 kcal/mol - -analytic 1.8554e+002 3.0198e-002 -1.3791e+004 -6.6588e+001 -2.1526e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Sm+++ = SmO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -35.0197 - -delta_H 285.909 kJ/mol # Calculated enthalpy of reaction SmO2- -# Enthalpy of formation: -233.5 kcal/mol - -analytic 1.3508e+001 -8.3384e-003 -1.0325e+004 -1.5506e+000 -6.7392e+005 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Sm+++ = SmO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -25.9304 - -delta_H 226.497 kJ/mol # Calculated enthalpy of reaction SmO2H -# Enthalpy of formation: -247.7 kcal/mol - -analytic 3.6882e+002 5.3761e-002 -2.4317e+004 -1.3305e+002 -3.7956e+002 -# -Range: 0-300 - -1.0000 Sm+++ + 1.0000 H2O = SmOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.9808 - -delta_H 79.1487 kJ/mol # Calculated enthalpy of reaction SmOH+2 -# Enthalpy of formation: -214.6 kcal/mol - -analytic 6.3793e+001 1.1977e-002 -6.0852e+003 -2.2198e+001 -9.4972e+001 -# -Range: 0-300 - -1.0000 Sm+++ + 1.0000 HPO4-- = SmPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k -0.2218 - -delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Sm+++ + 1.0000 SO4-- = SmSO4+ - -llnl_gamma 4.0 - log_k +3.6430 - -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction SmSO4+ -# Enthalpy of formation: -377.8 kcal/mol - -analytic 3.0597e+002 8.6258e-002 -9.0231e+003 -1.2032e+002 -1.4089e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Sn++ = Sn(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -7.9102 - -delta_H 42.0534 kJ/mol # Calculated enthalpy of reaction Sn(OH)2 -# Enthalpy of formation: -128.683 kcal/mol - -analytic -3.7979e+001 -1.0893e-002 -1.2048e+003 1.5100e+001 -2.0445e+001 -# -Range: 0-200 - -2.0000 H2O + 1.0000 Sn++++ = Sn(OH)2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k -0.1902 - -delta_H -2.02087 kJ/mol # Calculated enthalpy of reaction Sn(OH)2+2 -# Enthalpy of formation: -129.888 kcal/mol - -analytic -2.1675e+001 5.9697e-003 3.3953e+003 4.8158e+000 -3.2042e+005 -# -Range: 0-300 - -3.0000 H2O + 1.0000 Sn++++ = Sn(OH)3+ +3.0000 H+ - -llnl_gamma 4.0 - log_k +0.5148 - -delta_H -7.59396 kJ/mol # Calculated enthalpy of reaction Sn(OH)3+ -# Enthalpy of formation: -199.537 kcal/mol - -analytic -3.3294e+001 8.8580e-003 5.3803e+003 7.4994e+000 -4.8389e+005 -# -Range: 0-300 - -3.0000 H2O + 1.0000 Sn++ = Sn(OH)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -17.4052 - -delta_H 94.7007 kJ/mol # Calculated enthalpy of reaction Sn(OH)3- -# Enthalpy of formation: -184.417 kcal/mol - -analytic 1.5614e+002 1.9943e-002 -1.0700e+004 -5.8031e+001 -1.6701e+002 -# -Range: 0-300 - -4.0000 H2O + 1.0000 Sn++++ = Sn(OH)4 +4.0000 H+ - -llnl_gamma 3.0 - log_k +0.8497 - -delta_H -11.0583 kJ/mol # Calculated enthalpy of reaction Sn(OH)4 -# Enthalpy of formation: -268.682 kcal/mol - -analytic -7.9563e+001 -2.2641e-002 2.6682e+003 3.1614e+001 4.5337e+001 -# -Range: 0-200 - -2.0000 SO4-- + 1.0000 Sn++++ = Sn(SO4)2 - -llnl_gamma 3.0 - log_k -0.8072 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sn(SO4)2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Sn++ + 1.0000 Cl- = SnCl+ - -llnl_gamma 4.0 - log_k +1.0500 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl+ -# Enthalpy of formation: -0 kcal/mol - - -analytic 3.0558e+002 8.2458e-002 -8.9329e+003 -1.2088e+002 -1.3948e+002 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Sn++ = SnCl2 - -llnl_gamma 3.0 - log_k +1.7100 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl2 -# Enthalpy of formation: -0 kcal/mol - - -analytic 3.6600e+002 1.0753e-001 -1.0006e+004 -1.4660e+002 -1.5624e+002 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Sn++ = SnCl3- - -llnl_gamma 4.0 - log_k +1.6900 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl3- -# Enthalpy of formation: -0 kcal/mol - - -analytic 3.6019e+002 1.0602e-001 -1.0337e+004 -1.4363e+002 -1.6141e+002 -# -Range: 0-300 - -1.0000 Sn++ + 1.0000 F- = SnF+ - -llnl_gamma 4.0 - log_k +4.0800 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnF+ -# Enthalpy of formation: -0 kcal/mol - - -analytic 3.0020e+002 7.5485e-002 -8.4231e+003 -1.1734e+002 -1.3152e+002 -# -Range: 0-300 - -2.0000 F- + 1.0000 Sn++ = SnF2 - -llnl_gamma 3.0 - log_k +6.6800 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnF2 -# Enthalpy of formation: -0 kcal/mol - - -analytic 4.1241e+002 1.0988e-001 -1.1151e+004 -1.6207e+002 -1.7413e+002 -# -Range: 0-300 - -3.0000 F- + 1.0000 Sn++ = SnF3- - -llnl_gamma 4.0 - log_k +9.4600 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnF3- -# Enthalpy of formation: -0 kcal/mol - - -analytic 4.1793e+002 1.0898e-001 -1.1402e+004 -1.6273e+002 -1.7803e+002 -# -Range: 0-300 - -1.0000 Sn++ + 1.0000 H2O = SnOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.9851 - -delta_H 21.2045 kJ/mol # Calculated enthalpy of reaction SnOH+ -# Enthalpy of formation: -65.349 kcal/mol - -analytic 7.7253e+001 1.9149e-002 -3.3745e+003 -3.0560e+001 -5.2679e+001 -# -Range: 0-300 - -1.0000 Sn++++ + 1.0000 H2O = SnOH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k +0.6049 - -delta_H -5.00406 kJ/mol # Calculated enthalpy of reaction SnOH+3 -# Enthalpy of formation: -62.284 kcal/mol - -analytic -1.1548e+001 2.8878e-003 1.9476e+003 2.6622e+000 -1.6274e+005 -# -Range: 0-300 - -1.0000 Sn++++ + 1.0000 SO4-- = SnSO4++ - -llnl_gamma 4.5 - log_k -3.1094 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnSO4+2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 CH3COOH + 1.0000 Sr++ = Sr(CH3COO)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -7.8212 - -delta_H 0.54392 kJ/mol # Calculated enthalpy of reaction Sr(CH3COO)2 -# Enthalpy of formation: -363.74 kcal/mol - -analytic 1.2965e+001 4.7082e-003 -5.2538e+003 -5.2337e+000 7.4721e+005 -# -Range: 0-300 - -1.0000 Sr++ + 1.0000 CH3COOH = SrCH3COO+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.6724 - -delta_H 2.3012 kJ/mol # Calculated enthalpy of reaction SrCH3COO+ -# Enthalpy of formation: -247.22 kcal/mol - -analytic -1.4301e+001 1.2481e-003 -7.5690e+002 4.2760e+000 1.9800e+005 -# -Range: 0-300 - -1.0000 Sr++ + 1.0000 HCO3- = SrCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -7.4635 - -delta_H 33.2544 kJ/mol # Calculated enthalpy of reaction SrCO3 -# Enthalpy of formation: -288.62 kcal/mol - -analytic 2.2303e+002 5.2582e-002 -8.4861e+003 -8.7975e+001 -1.3248e+002 -# -Range: 0-300 - -1.0000 Sr++ + 1.0000 Cl- = SrCl+ - -llnl_gamma 4.0 - log_k -0.2485 - -delta_H 7.58559 kJ/mol # Calculated enthalpy of reaction SrCl+ -# Enthalpy of formation: -169.79 kcal/mol - -analytic 9.4568e+001 3.9042e-002 -2.1458e+003 -4.0105e+001 -3.3511e+001 -# -Range: 0-300 - -1.0000 Sr++ + 1.0000 F- = SrF+ - -llnl_gamma 4.0 - log_k +0.1393 - -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction SrF+ -# Enthalpy of formation: -210.67 kcal/mol - -analytic 9.0295e+001 3.7609e-002 -1.9012e+003 -3.8379e+001 -2.9693e+001 -# -Range: 0-300 - -1.0000 Sr++ + 1.0000 HPO4-- + 1.0000 H+ = SrH2PO4+ - -llnl_gamma 4.0 - log_k +0.7300 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrH2PO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Sr++ + 1.0000 HPO4-- = SrHPO4 - -llnl_gamma 3.0 - log_k +2.0600 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrHPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Sr++ + 1.0000 NO3- = SrNO3+ - -llnl_gamma 4.0 - log_k +0.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrNO3+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Sr++ + 1.0000 H2O = SrOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -13.29 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrOH+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Sr++ = SrP2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +1.6537 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrP2O7-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Sr++ + 1.0000 SO4-- = SrSO4 - -llnl_gamma 3.0 - log_k +2.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrSO4 -# Enthalpy of formation: -0 kcal/mol - -2.0000 CH3COOH + 1.0000 Tb+++ = Tb(CH3COO)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.9625 - -delta_H -27.9491 kJ/mol # Calculated enthalpy of reaction Tb(CH3COO)2+ -# Enthalpy of formation: -405.78 kcal/mol - -analytic -2.3910e+001 1.3433e-003 -8.0800e+002 6.3895e+000 4.8619e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Tb+++ = Tb(CH3COO)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.3489 - -delta_H -47.1537 kJ/mol # Calculated enthalpy of reaction Tb(CH3COO)3 -# Enthalpy of formation: -526.47 kcal/mol - -analytic -1.0762e+001 4.2361e-003 -1.5620e+003 -3.9317e-001 6.5745e+005 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 Tb+++ = Tb(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.5576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(CO3)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Tb+++ = Tb(HPO4)2- - -llnl_gamma 4.0 - log_k +9.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(HPO4)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Tb+++ = Tb(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.6437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Tb+++ = Tb(SO4)2- - -llnl_gamma 4.0 - log_k +5.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Tb+++ + 1.0000 CH3COOH = TbCH3COO++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.1037 - -delta_H -14.2256 kJ/mol # Calculated enthalpy of reaction TbCH3COO+2 -# Enthalpy of formation: -286.4 kcal/mol - -analytic -1.6817e+001 6.4290e-004 -3.4442e+002 5.0994e+000 2.7304e+005 -# -Range: 0-300 - -1.0000 Tb+++ + 1.0000 HCO3- = TbCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.4057 - -delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction TbCO3+ -# Enthalpy of formation: -310.4 kcal/mol - -analytic 2.2347e+002 5.4185e-002 -6.4127e+003 -8.9112e+001 -1.0013e+002 -# -Range: 0-300 - -1.0000 Tb+++ + 1.0000 Cl- = TbCl++ - -llnl_gamma 4.5 - log_k +0.2353 - -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction TbCl+2 -# Enthalpy of formation: -203.5 kcal/mol - -analytic 7.1095e+001 3.7367e-002 -1.4676e+003 -3.1140e+001 -2.2921e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Tb+++ = TbCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 18.2673 kJ/mol # Calculated enthalpy of reaction TbCl2+ -# Enthalpy of formation: -242.4 kcal/mol - -analytic 2.0699e+002 7.9609e-002 -5.0958e+003 -8.6337e+001 -7.9576e+001 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Tb+++ = TbCl3 - -llnl_gamma 3.0 - log_k -0.4669 - -delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction TbCl3 -# Enthalpy of formation: -284.3 kcal/mol - -analytic 4.0764e+002 1.2809e-001 -1.0704e+004 -1.6583e+002 -1.6715e+002 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 Tb+++ = TbCl4- - -llnl_gamma 4.0 - log_k -0.8913 - -delta_H -11.5813 kJ/mol # Calculated enthalpy of reaction TbCl4- -# Enthalpy of formation: -329.4 kcal/mol - -analytic 4.6247e+002 1.2926e-001 -1.2117e+004 -1.8639e+002 -1.8921e+002 -# -Range: 0-300 - -1.0000 Tb+++ + 1.0000 F- = TbF++ - -llnl_gamma 4.5 - log_k +4.6619 - -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction TbF+2 -# Enthalpy of formation: -241.6 kcal/mol - -analytic 9.2579e+001 4.1327e-002 -2.3647e+003 -3.7293e+001 -3.6927e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 Tb+++ = TbF2+ - -llnl_gamma 4.0 - log_k +8.1510 - -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction TbF2+ -# Enthalpy of formation: -324.3 kcal/mol - -analytic 2.3100e+002 8.4094e-002 -5.2548e+003 -9.3051e+001 -8.2065e+001 -# -Range: 0-300 - -3.0000 F- + 1.0000 Tb+++ = TbF3 - -llnl_gamma 3.0 - log_k +10.6872 - -delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction TbF3 -# Enthalpy of formation: -410.2 kcal/mol - -analytic 4.3730e+002 1.3479e-001 -1.0128e+004 -1.7489e+002 -1.5817e+002 -# -Range: 0-300 - -4.0000 F- + 1.0000 Tb+++ = TbF4- - -llnl_gamma 4.0 - log_k +12.7836 - -delta_H -56.0656 kJ/mol # Calculated enthalpy of reaction TbF4- -# Enthalpy of formation: -500.9 kcal/mol - -analytic 4.8546e+002 1.3511e-001 -1.0189e+004 -1.9347e+002 -1.5913e+002 -# -Range: 0-300 - -1.0000 Tb+++ + 1.0000 HPO4-- + 1.0000 H+ = TbH2PO4++ - -llnl_gamma 4.5 - log_k +9.3751 - -delta_H -17.51 kJ/mol # Calculated enthalpy of reaction TbH2PO4+2 -# Enthalpy of formation: -479.9 kcal/mol - -analytic 1.0042e+002 6.2886e-002 6.0975e+002 -4.5178e+001 9.4847e+000 -# -Range: 0-300 - -1.0000 Tb+++ + 1.0000 HCO3- = TbHCO3++ - -llnl_gamma 4.5 - log_k +1.6991 - -delta_H -14.6524 kJ/mol # Calculated enthalpy of reaction TbHCO3+2 -# Enthalpy of formation: -335.3 kcal/mol - -analytic 1.7376e+001 2.8365e-002 1.6982e+003 -1.2044e+001 2.6494e+001 -# -Range: 0-300 - -1.0000 Tb+++ + 1.0000 HPO4-- = TbHPO4+ - -llnl_gamma 4.0 - log_k +5.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction TbHPO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Tb+++ + 1.0000 NO3- = TbNO3++ - -llnl_gamma 4.5 - log_k +0.5080 - -delta_H -31.2587 kJ/mol # Calculated enthalpy of reaction TbNO3+2 -# Enthalpy of formation: -223.8 kcal/mol - -analytic 8.7852e+000 2.4868e-002 2.5553e+003 -9.7944e+000 3.9871e+001 -# -Range: 0-300 - -1.0000 Tb+++ + 1.0000 H2O = TbO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -16.1904 - -delta_H 109.692 kJ/mol # Calculated enthalpy of reaction TbO+ -# Enthalpy of formation: -209 kcal/mol - -analytic 1.7975e+002 2.9563e-002 -1.3407e+004 -6.4573e+001 -2.0926e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Tb+++ = TbO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -34.2134 - -delta_H 278.797 kJ/mol # Calculated enthalpy of reaction TbO2- -# Enthalpy of formation: -236.9 kcal/mol - -analytic 1.6924e+002 1.1804e-002 -1.9821e+004 -5.6781e+001 -3.0933e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Tb+++ = TbO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -25.0508 - -delta_H 219.802 kJ/mol # Calculated enthalpy of reaction TbO2H -# Enthalpy of formation: -251 kcal/mol - -analytic 3.2761e+002 4.5225e-002 -2.2652e+004 -1.1727e+002 -3.5356e+002 -# -Range: 0-300 - -1.0000 Tb+++ + 1.0000 H2O = TbOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.8342 - -delta_H 77.4751 kJ/mol # Calculated enthalpy of reaction TbOH+2 -# Enthalpy of formation: -216.7 kcal/mol - -analytic 5.9574e+001 1.1625e-002 -5.8143e+003 -2.0759e+001 -9.0744e+001 -# -Range: 0-300 - -1.0000 Tb+++ + 1.0000 HPO4-- = TbPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k +0.0782 - -delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Tb+++ + 1.0000 SO4-- = TbSO4+ - -llnl_gamma 4.0 - log_k +3.6430 - -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction TbSO4+ -# Enthalpy of formation: -379.6 kcal/mol - -analytic 2.9633e+002 8.5155e-002 -8.6346e+003 -1.1682e+002 -1.3482e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 TcO++ = TcO(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -3.3221 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcO(OH)2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 TcO++ + 1.0000 H2O = TcOOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -1.1355 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcOOH+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 2.0000 H+ + 1.0000 Th++++ = Th(H2PO4)2++ - -llnl_gamma 4.5 - log_k +23.2070 - -delta_H 0 # Not possible to calculate enthalpy of reaction Th(H2PO4)2+2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Th++++ = Th(HPO4)2 - -llnl_gamma 3.0 - log_k +22.6939 - -delta_H -13.644 kJ/mol # Calculated enthalpy of reaction Th(HPO4)2 -# Enthalpy of formation: -804.691 kcal/mol - -analytic 6.5208e+002 2.3099e-001 -1.2990e+004 -2.6457e+002 -2.2082e+002 -# -Range: 0-200 - -3.0000 HPO4-- + 1.0000 Th++++ = Th(HPO4)3-- - -llnl_gamma 4.0 - log_k +31.1894 - -delta_H 0 # Not possible to calculate enthalpy of reaction Th(HPO4)3-2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Th++++ = Th(OH)2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k -7.1068 - -delta_H 58.668 kJ/mol # Calculated enthalpy of reaction Th(OH)2+2 -# Enthalpy of formation: -306.412 kcal/mol - -analytic -1.1274e+001 3.4195e-003 -3.7553e+002 3.1299e+000 -2.9696e+005 -# -Range: 0-300 - -3.0000 H2O + 1.0000 Th++++ = Th(OH)3+ +3.0000 H+ - -llnl_gamma 4.0 - log_k -11.8623 - -delta_H 86.1318 kJ/mol # Calculated enthalpy of reaction Th(OH)3+ -# Enthalpy of formation: -368.165 kcal/mol -4.0000 H2O + 1.0000 Th++++ = Th(OH)4 +4.0000 H+ - -llnl_gamma 3.0 - log_k -16.0315 - -delta_H 104.01 kJ/mol # Calculated enthalpy of reaction Th(OH)4 -# Enthalpy of formation: -432.209 kcal/mol - -analytic 2.9534e+001 1.5550e-002 -5.6680e+003 -1.2598e+001 -9.6262e+001 -# -Range: 0-200 - -2.0000 SO4-- + 1.0000 Th++++ = Th(SO4)2 - -llnl_gamma 3.0 - log_k +9.6170 - -delta_H 32.2377 kJ/mol # Calculated enthalpy of reaction Th(SO4)2 -# Enthalpy of formation: -610.895 kcal/mol - -analytic 4.6425e+002 1.6769e-001 -1.1195e+004 -1.8875e+002 -1.9027e+002 -# -Range: 0-200 - -3.0000 SO4-- + 1.0000 Th++++ = Th(SO4)3-- - -llnl_gamma 4.0 - log_k +10.4014 - -delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)3-2 -# Enthalpy of formation: -0 kcal/mol - -4.0000 SO4-- + 1.0000 Th++++ = Th(SO4)4---- - -llnl_gamma 4.0 - log_k +8.4003 - -delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)4-4 -# Enthalpy of formation: -0 kcal/mol - -2.0000 Th++++ + 2.0000 H2O = Th2(OH)2+6 +2.0000 H+ - -llnl_gamma 6.0 - log_k -6.4618 - -delta_H 63.7181 kJ/mol # Calculated enthalpy of reaction Th2(OH)2+6 -# Enthalpy of formation: -489.005 kcal/mol - -analytic 6.8838e+001 -4.1348e-003 -6.4415e+003 -2.1200e+001 -1.0053e+002 -# -Range: 0-300 - -8.0000 H2O + 4.0000 Th++++ = Th4(OH)8+8 +8.0000 H+ - -llnl_gamma 6.0 - log_k -21.7568 - -delta_H 245.245 kJ/mol # Calculated enthalpy of reaction Th4(OH)8+8 -# Enthalpy of formation: -1223.12 kcal/mol - -analytic 2.7826e+002 -2.3504e-003 -2.4410e+004 -8.7873e+001 -3.8097e+002 -# -Range: 0-300 - -15.0000 H2O + 6.0000 Th++++ = Th6(OH)15+9 +15.0000 H+ - -llnl_gamma 6.0 - log_k -37.7027 - -delta_H 458.248 kJ/mol # Calculated enthalpy of reaction Th6(OH)15+9 -# Enthalpy of formation: -2018.03 kcal/mol - -analytic 5.2516e+002 3.3015e-003 -4.5237e+004 -1.6654e+002 -7.0603e+002 -# -Range: 0-300 - -1.0000 Th++++ + 1.0000 Cl- = ThCl+++ - -llnl_gamma 5.0 - log_k +0.9536 - -delta_H 0.06276 kJ/mol # Calculated enthalpy of reaction ThCl+3 -# Enthalpy of formation: -223.718 kcal/mol - -analytic 9.7430e+001 3.9398e-002 -1.8653e+003 -4.1202e+001 -2.9135e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Th++++ = ThCl2++ - -llnl_gamma 4.5 - log_k +0.6758 - -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl2+2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 Cl- + 1.0000 Th++++ = ThCl3+ - -llnl_gamma 4.0 - log_k +1.4975 - -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl3+ -# Enthalpy of formation: -0 kcal/mol - -4.0000 Cl- + 1.0000 Th++++ = ThCl4 - -llnl_gamma 3.0 - log_k +1.0731 - -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Th++++ + 1.0000 F- = ThF+++ - -llnl_gamma 5.0 - log_k +7.8725 - -delta_H -4.87436 kJ/mol # Calculated enthalpy of reaction ThF+3 -# Enthalpy of formation: -265.115 kcal/mol - -analytic 1.1679e+002 3.9201e-002 -2.2118e+003 -4.5736e+001 -3.4548e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 Th++++ = ThF2++ - -llnl_gamma 4.5 - log_k +14.0884 - -delta_H -7.77806 kJ/mol # Calculated enthalpy of reaction ThF2+2 -# Enthalpy of formation: -345.959 kcal/mol - -analytic 2.3200e+002 7.9567e-002 -4.4418e+003 -9.1617e+001 -6.9379e+001 -# -Range: 0-300 - -3.0000 F- + 1.0000 Th++++ = ThF3+ - -llnl_gamma 4.0 - log_k +18.7357 - -delta_H -11.7068 kJ/mol # Calculated enthalpy of reaction ThF3+ -# Enthalpy of formation: -427.048 kcal/mol - -analytic 3.4511e+002 1.2149e-001 -6.5065e+003 -1.3770e+002 -1.0163e+002 -# -Range: 0-300 - -4.0000 F- + 1.0000 Th++++ = ThF4 - -llnl_gamma 3.0 - log_k +22.1515 - -delta_H -14.8448 kJ/mol # Calculated enthalpy of reaction ThF4 -# Enthalpy of formation: -507.948 kcal/mol - -analytic 6.1206e+002 2.1878e-001 -1.1938e+004 -2.4857e+002 -2.0294e+002 -# -Range: 0-200 - -1.0000 Th++++ + 1.0000 HPO4-- + 1.0000 H+ = ThH2PO4+++ - -llnl_gamma 5.0 - log_k +11.7061 - -delta_H 0 # Not possible to calculate enthalpy of reaction ThH2PO4+3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H+ + 1.0000 Th++++ + 1.0000 HPO4-- = ThH3PO4++++ - -llnl_gamma 5.5 - log_k +11.1197 - -delta_H 0 # Not possible to calculate enthalpy of reaction ThH3PO4+4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Th++++ + 1.0000 HPO4-- = ThHPO4++ - -llnl_gamma 4.5 - log_k +10.6799 - -delta_H 0.1046 kJ/mol # Calculated enthalpy of reaction ThHPO4+2 -# Enthalpy of formation: -492.59 kcal/mol -1.0000 Th++++ + 1.0000 H2O = ThOH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -3.8871 - -delta_H 25.0275 kJ/mol # Calculated enthalpy of reaction ThOH+3 -# Enthalpy of formation: -1029.83 kJ/mol - -analytic 1.0495e+001 5.1532e-003 -8.6396e+002 -4.8420e+000 -9.2609e+004 -# -Range: 0-300 - -1.0000 Th++++ + 1.0000 SO4-- = ThSO4++ - -llnl_gamma 4.5 - log_k +5.3143 - -delta_H 16.3511 kJ/mol # Calculated enthalpy of reaction ThSO4+2 -# Enthalpy of formation: -397.292 kcal/mol - -analytic 1.9443e+002 7.5245e-002 -4.5010e+003 -7.9379e+001 -7.0291e+001 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Tl+ = Tl(CH3COO)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -10.0129 - -delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Tl(CH3COO)2- -# Enthalpy of formation: -230.62 kcal/mol - -analytic -1.8123e+002 -4.0616e-002 5.0741e+003 6.7216e+001 7.9229e+001 -# -Range: 0-300 - -1.0000 Tl+ + 1.0000 CH3COOH = TlCH3COO +1.0000 H+ - -llnl_gamma 3.0 - log_k -4.8672 - -delta_H 6.15048 kJ/mol # Calculated enthalpy of reaction TlCH3COO -# Enthalpy of formation: -113.35 kcal/mol - -analytic 9.2977e+000 -3.4368e-003 -2.1748e+003 -3.1454e+000 1.7273e+005 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Tm+++ = Tm(CH3COO)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.9844 - -delta_H -32.5934 kJ/mol # Calculated enthalpy of reaction Tm(CH3COO)2+ -# Enthalpy of formation: -408.49 kcal/mol - -analytic -2.8983e+001 2.0256e-003 -1.1525e+003 8.2163e+000 6.1820e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Tm+++ = Tm(CH3COO)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.3783 - -delta_H -54.8104 kJ/mol # Calculated enthalpy of reaction Tm(CH3COO)3 -# Enthalpy of formation: -529.9 kcal/mol - -analytic -2.8900e+001 4.9633e-003 -1.6574e+003 6.0186e+000 8.6624e+005 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 Tm+++ = Tm(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.1576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(CO3)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Tm+++ = Tm(HPO4)2- - -llnl_gamma 4.0 - log_k +10.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(HPO4)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Tm+++ = Tm(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.0437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Tm+++ = Tm(SO4)2- - -llnl_gamma 4.0 - log_k +5.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Tm+++ + 1.0000 CH3COOH = TmCH3COO++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.1184 - -delta_H -16.3176 kJ/mol # Calculated enthalpy of reaction TmCH3COO+2 -# Enthalpy of formation: -288.5 kcal/mol - -analytic -1.6068e+001 1.2043e-003 -6.2777e+002 4.8318e+000 3.3363e+005 -# -Range: 0-300 - -1.0000 Tm+++ + 1.0000 HCO3- = TmCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.1125 - -delta_H 86.6004 kJ/mol # Calculated enthalpy of reaction TmCO3+ -# Enthalpy of formation: -312.7 kcal/mol - -analytic 2.3889e+002 5.4733e-002 -6.9382e+003 -9.4581e+001 -1.0833e+002 -# -Range: 0-300 - -1.0000 Tm+++ + 1.0000 Cl- = TmCl++ - -llnl_gamma 4.5 - log_k +0.2353 - -delta_H 13.1085 kJ/mol # Calculated enthalpy of reaction TmCl+2 -# Enthalpy of formation: -205.3 kcal/mol - -analytic 7.4795e+001 3.7655e-002 -1.5701e+003 -3.2531e+001 -2.4523e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Tm+++ = TmCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction TmCl2+ -# Enthalpy of formation: -244.6 kcal/mol - -analytic 2.0352e+002 7.9173e-002 -4.8574e+003 -8.5202e+001 -7.5855e+001 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Tm+++ = TmCl3 - -llnl_gamma 3.0 - log_k -0.4669 - -delta_H 5.43502 kJ/mol # Calculated enthalpy of reaction TmCl3 -# Enthalpy of formation: -287 kcal/mol - -analytic 3.9793e+002 1.2777e-001 -1.0070e+004 -1.6272e+002 -1.5725e+002 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 Tm+++ = TmCl4- - -llnl_gamma 4.0 - log_k -0.8913 - -delta_H -20.3677 kJ/mol # Calculated enthalpy of reaction TmCl4- -# Enthalpy of formation: -333.1 kcal/mol - -analytic 4.3574e+002 1.2655e-001 -1.0713e+004 -1.7716e+002 -1.6730e+002 -# -Range: 0-300 - -1.0000 Tm+++ + 1.0000 F- = TmF++ - -llnl_gamma 4.5 - log_k +4.8085 - -delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction TmF+2 -# Enthalpy of formation: -243 kcal/mol - -analytic 9.7686e+001 4.1890e-002 -2.5909e+003 -3.9059e+001 -4.0457e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 Tm+++ = TmF2+ - -llnl_gamma 4.0 - log_k +8.3709 - -delta_H 12.552 kJ/mol # Calculated enthalpy of reaction TmF2+ -# Enthalpy of formation: -325.8 kcal/mol - -analytic 2.2986e+002 8.4119e-002 -5.2144e+003 -9.2558e+001 -8.1433e+001 -# -Range: 0-300 - -3.0000 F- + 1.0000 Tm+++ = TmF3 - -llnl_gamma 3.0 - log_k +10.9804 - -delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction TmF3 -# Enthalpy of formation: -412 kcal/mol - -analytic 4.2855e+002 1.3445e-001 -9.7045e+003 -1.7177e+002 -1.5156e+002 -# -Range: 0-300 - -4.0000 F- + 1.0000 Tm+++ = TmF4- - -llnl_gamma 4.0 - log_k +13.1501 - -delta_H -60.668 kJ/mol # Calculated enthalpy of reaction TmF4- -# Enthalpy of formation: -503.6 kcal/mol - -analytic 4.6559e+002 1.3386e-001 -9.1790e+003 -1.8650e+002 -1.4337e+002 -# -Range: 0-300 - -1.0000 Tm+++ + 1.0000 HPO4-- + 1.0000 H+ = TmH2PO4++ - -llnl_gamma 4.5 - log_k +9.4484 - -delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction TmH2PO4+2 -# Enthalpy of formation: -482.2 kcal/mol - -analytic 1.0360e+002 6.3085e-002 6.0731e+002 -4.6456e+001 9.4456e+000 -# -Range: 0-300 - -1.0000 Tm+++ + 1.0000 HCO3- = TmHCO3++ - -llnl_gamma 4.5 - log_k +1.7724 - -delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction TmHCO3+2 -# Enthalpy of formation: -332.2 kcal/mol - -analytic 3.3102e+001 3.1010e-002 2.9880e+002 -1.6791e+001 4.6524e+000 -# -Range: 0-300 - -1.0000 Tm+++ + 1.0000 HPO4-- = TmHPO4+ - -llnl_gamma 4.0 - log_k +5.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction TmHPO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Tm+++ + 1.0000 NO3- = TmNO3++ - -llnl_gamma 4.5 - log_k +0.2148 - -delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction TmNO3+2 -# Enthalpy of formation: -226 kcal/mol - -analytic 1.1085e+001 2.4898e-002 2.5664e+003 -1.0861e+001 4.0043e+001 -# -Range: 0-300 - -1.0000 Tm+++ + 1.0000 H2O = TmO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -15.8972 - -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction TmO+ -# Enthalpy of formation: -211.6 kcal/mol - -analytic 1.7572e+002 2.8756e-002 -1.3096e+004 -6.3150e+001 -2.0441e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Tm+++ = TmO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -32.6741 - -delta_H 266.663 kJ/mol # Calculated enthalpy of reaction TmO2- -# Enthalpy of formation: -241.4 kcal/mol - -analytic 3.3118e+001 -5.2802e-003 -1.1318e+004 -8.4764e+000 -4.6998e+005 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Tm+++ = TmO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -24.1712 - -delta_H 211.853 kJ/mol # Calculated enthalpy of reaction TmO2H -# Enthalpy of formation: -254.5 kcal/mol - -analytic 3.1648e+002 4.4527e-002 -2.1821e+004 -1.1345e+002 -3.4059e+002 -# -Range: 0-300 - -1.0000 Tm+++ + 1.0000 H2O = TmOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.6876 - -delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction TmOH+2 -# Enthalpy of formation: -219 kcal/mol - -analytic 5.7572e+001 1.1162e-002 -5.6381e+003 -2.0074e+001 -8.7994e+001 -# -Range: 0-300 - -1.0000 Tm+++ + 1.0000 HPO4-- = TmPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k +0.4782 - -delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Tm+++ + 1.0000 SO4-- = TmSO4+ - -llnl_gamma 4.0 - log_k +3.5697 - -delta_H 19.9995 kJ/mol # Calculated enthalpy of reaction TmSO4+ -# Enthalpy of formation: -381.12 kcal/mol - -analytic 3.0441e+002 8.6070e-002 -8.9592e+003 -1.1979e+002 -1.3989e+002 -# -Range: 0-300 - -4.0000 HCO3- + 1.0000 U++++ = U(CO3)4---- +4.0000 H+ - -llnl_gamma 4.0 - log_k -6.2534 - -delta_H 0 # Not possible to calculate enthalpy of reaction U(CO3)4-4 -# Enthalpy of formation: -0 kcal/mol - -5.0000 HCO3- + 1.0000 U++++ = U(CO3)5-6 +5.0000 H+ - -llnl_gamma 4.0 - log_k -17.7169 - -delta_H 53.5172 kJ/mol # Calculated enthalpy of reaction U(CO3)5-6 -# Enthalpy of formation: -3987.35 kJ/mol - -analytic 6.3020e+002 1.9391e-001 -1.9238e+004 -2.5912e+002 -3.0038e+002 -# -Range: 0-300 - -2.0000 NO3- + 1.0000 U++++ = U(NO3)2++ - -llnl_gamma 4.5 - log_k +2.2610 - -delta_H 0 # Not possible to calculate enthalpy of reaction U(NO3)2+2 -# Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 U++++ = U(OH)4 +4.0000 H+ - -llnl_gamma 3.0 - log_k -4.57 - -delta_H 78.7553 kJ/mol # Calculated enthalpy of reaction U(OH)4 -# Enthalpy of formation: -1655.8 kJ/mol - -analytic 2.6685e+002 9.8204e-002 -9.4428e+003 -1.0871e+002 -1.6045e+002 -# -Range: 0-200 - -2.0000 Thiocyanate- + 1.0000 U++++ = U(Thiocyanate)2++ - -llnl_gamma 4.5 - log_k +4.2600 - -delta_H 0 # Not possible to calculate enthalpy of reaction U(Thiocyanate)2+2 -# Enthalpy of formation: -456.4 kJ/mol - -analytic 6.2193e+000 2.7673e-002 2.4326e+003 -7.4158e+000 3.7957e+001 -# -Range: 0-300 - -2.0000 SO4-- + 1.0000 U++++ = U(SO4)2 - -llnl_gamma 3.0 - log_k +10.3507 - -delta_H 33.2232 kJ/mol # Calculated enthalpy of reaction U(SO4)2 -# Enthalpy of formation: -2377.18 kJ/mol - -analytic 4.9476e+002 1.7832e-001 -1.1901e+004 -2.0111e+002 -2.0227e+002 -# -Range: 0-200 - -1.0000 U++++ + 1.0000 Br- = UBr+++ - -llnl_gamma 5.0 - log_k +1.4240 - -delta_H 0 # Not possible to calculate enthalpy of reaction UBr+3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 U++++ + 1.0000 Cl- = UCl+++ - -llnl_gamma 5.0 - log_k +1.7073 - -delta_H -18.9993 kJ/mol # Calculated enthalpy of reaction UCl+3 -# Enthalpy of formation: -777.279 kJ/mol - -analytic 9.4418e+001 4.1718e-002 -7.0675e+002 -4.1532e+001 -1.1056e+001 -# -Range: 0-300 - -1.0000 U++++ + 1.0000 F- = UF+++ - -llnl_gamma 5.0 - log_k +9.2403 - -delta_H -5.6024 kJ/mol # Calculated enthalpy of reaction UF+3 -# Enthalpy of formation: -932.15 kJ/mol - -analytic 1.1828e+002 3.8097e-002 -2.2531e+003 -4.5594e+001 -3.5193e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 U++++ = UF2++ - -llnl_gamma 4.5 - log_k +16.1505 - -delta_H -3.5048 kJ/mol # Calculated enthalpy of reaction UF2+2 -# Enthalpy of formation: -1265.4 kJ/mol - -analytic 2.3537e+002 7.7064e-002 -4.8455e+003 -9.1296e+001 -7.5679e+001 -# -Range: 0-300 - -3.0000 F- + 1.0000 U++++ = UF3+ - -llnl_gamma 4.0 - log_k +21.4806 - -delta_H 0.4938 kJ/mol # Calculated enthalpy of reaction UF3+ -# Enthalpy of formation: -1596.75 kJ/mol - -analytic 3.5097e+002 1.1714e-001 -7.4569e+003 -1.3714e+002 -1.1646e+002 -# -Range: 0-300 - -4.0000 F- + 1.0000 U++++ = UF4 - -llnl_gamma 3.0 - log_k +25.4408 - -delta_H -4.2146 kJ/mol # Calculated enthalpy of reaction UF4 -# Enthalpy of formation: -1936.81 kJ/mol - -analytic 7.8549e+002 2.7922e-001 -1.6213e+004 -3.1881e+002 -2.7559e+002 -# -Range: 0-200 - -5.0000 F- + 1.0000 U++++ = UF5- - -llnl_gamma 4.0 - log_k +26.8110 - -delta_H 0 # Not possible to calculate enthalpy of reaction UF5- -# Enthalpy of formation: -0 kcal/mol - -6.0000 F- + 1.0000 U++++ = UF6-- - -llnl_gamma 4.0 - log_k +28.8412 - -delta_H 0 # Not possible to calculate enthalpy of reaction UF6-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 U++++ + 1.0000 I- = UI+++ - -llnl_gamma 5.0 - log_k +1.2151 - -delta_H 0 # Not possible to calculate enthalpy of reaction UI+3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 U++++ + 1.0000 NO3- = UNO3+++ - -llnl_gamma 5.0 - log_k +1.4506 - -delta_H 0 # Not possible to calculate enthalpy of reaction UNO3+3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 HCO3- + 1.0000 UO2++ = UO2(CO3)2-- +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.7467 - -delta_H 47.9065 kJ/mol # Calculated enthalpy of reaction UO2(CO3)2-2 -# Enthalpy of formation: -2350.96 kJ/mol - -analytic 2.6569e+002 8.1552e-002 -9.0918e+003 -1.0638e+002 -1.4195e+002 -# -Range: 0-300 - -3.0000 HCO3- + 1.0000 UO2+ = UO2(CO3)3-5 +3.0000 H+ - -llnl_gamma 4.0 - log_k -23.6241 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(CO3)3-5 -# Enthalpy of formation: -0 kcal/mol - -3.0000 HCO3- + 1.0000 UO2++ = UO2(CO3)3---- +3.0000 H+ - -llnl_gamma 4.0 - log_k -9.4302 - -delta_H 4.9107 kJ/mol # Calculated enthalpy of reaction UO2(CO3)3-4 -# Enthalpy of formation: -3083.89 kJ/mol - -analytic 3.7918e+002 1.1789e-001 -1.0233e+004 -1.5738e+002 -1.5978e+002 -# -Range: 0-300 - -3.0000 H+ + 2.0000 HPO4-- + 1.0000 UO2++ = UO2(H2PO4)(H3PO4)+ - -llnl_gamma 4.0 - log_k +22.7537 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)(H3PO4)+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 2.0000 H+ + 1.0000 UO2++ = UO2(H2PO4)2 - -llnl_gamma 3.0 - log_k +21.7437 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 IO3- + 1.0000 UO2++ = UO2(IO3)2 - -llnl_gamma 3.0 - log_k +2.9969 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(IO3)2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 N3- + 1.0000 UO2++ = UO2(N3)2 - -llnl_gamma 3.0 - log_k +4.3301 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 N3- + 1.0000 UO2++ = UO2(N3)3- - -llnl_gamma 4.0 - log_k +5.7401 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)3- -# Enthalpy of formation: -0 kcal/mol - -4.0000 N3- + 1.0000 UO2++ = UO2(N3)4-- - -llnl_gamma 4.0 - log_k +4.9200 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)4-2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 UO2++ = UO2(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -10.3146 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 UO2++ = UO2(OH)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -19.2218 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)3- -# Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 UO2++ = UO2(OH)4-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -33.0291 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)4-2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 Thiocyanate- + 1.0000 UO2++ = UO2(Thiocyanate)2 - -llnl_gamma 3.0 - log_k +1.2401 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)2 -# Enthalpy of formation: -857.3 kJ/mol - -analytic 9.4216e+001 3.2840e-002 -2.4849e+003 -3.8162e+001 -4.2231e+001 -# -Range: 0-200 - -3.0000 Thiocyanate- + 1.0000 UO2++ = UO2(Thiocyanate)3- - -llnl_gamma 4.0 - log_k +2.1001 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)3- -# Enthalpy of formation: -783.8 kJ/mol - -analytic 1.6622e+001 2.2714e-002 4.9707e+002 -9.2785e+000 7.7512e+000 -# -Range: 0-300 - -2.0000 SO3-- + 1.0000 UO2++ = UO2(SO3)2-- - -llnl_gamma 4.0 - log_k +7.9101 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(SO3)2-2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 UO2++ = UO2(SO4)2-- - -llnl_gamma 4.0 - log_k +3.9806 - -delta_H 35.6242 kJ/mol # Calculated enthalpy of reaction UO2(SO4)2-2 -# Enthalpy of formation: -2802.58 kJ/mol - -analytic 3.9907e+002 1.3536e-001 -1.0813e+004 -1.6130e+002 -1.6884e+002 -# -Range: 0-300 - -1.0000 UO2++ + 1.0000 Br- = UO2Br+ - -llnl_gamma 4.0 - log_k +0.1840 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2Br+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 UO2++ + 1.0000 BrO3- = UO2BrO3+ - -llnl_gamma 4.0 - log_k +0.5510 - -delta_H 0.46952 kJ/mol # Calculated enthalpy of reaction UO2BrO3+ -# Enthalpy of formation: -1085.6 kJ/mol - -analytic 8.2618e+001 2.6921e-002 -2.0144e+003 -3.3673e+001 -3.1457e+001 -# -Range: 0-300 - -1.0000 UO2++ + 1.0000 HCO3- = UO2CO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -0.6634 - -delta_H 19.7032 kJ/mol # Calculated enthalpy of reaction UO2CO3 -# Enthalpy of formation: -1689.23 kJ/mol - -analytic 7.3898e+001 2.8127e-002 -2.4347e+003 -3.0217e+001 -4.1371e+001 -# -Range: 0-200 - -1.0000 UO2++ + 1.0000 Cl- = UO2Cl+ - -llnl_gamma 4.0 - log_k +0.1572 - -delta_H 8.00167 kJ/mol # Calculated enthalpy of reaction UO2Cl+ -# Enthalpy of formation: -1178.08 kJ/mol - -analytic 9.8139e+001 3.8869e-002 -2.3178e+003 -4.1133e+001 -3.6196e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 UO2++ = UO2Cl2 - -llnl_gamma 3.0 - log_k -1.1253 - -delta_H 15.0013 kJ/mol # Calculated enthalpy of reaction UO2Cl2 -# Enthalpy of formation: -1338.16 kJ/mol - -analytic 3.4087e+001 1.3840e-002 -1.3664e+003 -1.4043e+001 -2.3216e+001 -# -Range: 0-200 - -1.0000 UO2++ + 1.0000 ClO3- = UO2ClO3+ - -llnl_gamma 4.0 - log_k +0.4919 - -delta_H -3.9266 kJ/mol # Calculated enthalpy of reaction UO2ClO3+ -# Enthalpy of formation: -1126.9 kJ/mol - -analytic 9.6263e+001 2.8926e-002 -2.3068e+003 -3.9057e+001 -3.6025e+001 -# -Range: 0-300 - -1.0000 UO2++ + 1.0000 F- = UO2F+ - -llnl_gamma 4.0 - log_k +5.0502 - -delta_H 1.6976 kJ/mol # Calculated enthalpy of reaction UO2F+ -# Enthalpy of formation: -1352.65 kJ/mol - -analytic 1.1476e+002 4.0682e-002 -2.4467e+003 -4.5914e+001 -3.8212e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 UO2++ = UO2F2 - -llnl_gamma 3.0 - log_k +8.5403 - -delta_H 2.0962 kJ/mol # Calculated enthalpy of reaction UO2F2 -# Enthalpy of formation: -1687.6 kJ/mol - -analytic 2.7673e+002 9.9190e-002 -5.8371e+003 -1.1242e+002 -9.9219e+001 -# -Range: 0-200 - -3.0000 F- + 1.0000 UO2++ = UO2F3- - -llnl_gamma 4.0 - log_k +10.7806 - -delta_H 2.3428 kJ/mol # Calculated enthalpy of reaction UO2F3- -# Enthalpy of formation: -2022.7 kJ/mol - -analytic 3.3383e+002 9.2160e-002 -8.7975e+003 -1.2972e+002 -1.3738e+002 -# -Range: 0-300 - -4.0000 F- + 1.0000 UO2++ = UO2F4-- - -llnl_gamma 4.0 - log_k +11.5407 - -delta_H 0.2814 kJ/mol # Calculated enthalpy of reaction UO2F4-2 -# Enthalpy of formation: -2360.11 kJ/mol - -analytic 4.4324e+002 1.3808e-001 -1.0705e+004 -1.7657e+002 -1.6718e+002 -# -Range: 0-300 - -1.0000 UO2++ + 1.0000 HPO4-- + 1.0000 H+ = UO2H2PO4+ - -llnl_gamma 4.0 - log_k +11.6719 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2H2PO4+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 H+ + 1.0000 UO2++ + 1.0000 HPO4-- = UO2H3PO4++ - -llnl_gamma 4.5 - log_k +11.3119 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2H3PO4+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 UO2++ + 1.0000 HPO4-- = UO2HPO4 - -llnl_gamma 3.0 - log_k +8.4398 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 UO2++ + 1.0000 IO3- = UO2IO3+ - -llnl_gamma 4.0 - log_k +1.7036 - -delta_H 11.4336 kJ/mol # Calculated enthalpy of reaction UO2IO3+ -# Enthalpy of formation: -1228.9 kJ/mol - -analytic 1.0428e+002 2.9620e-002 -3.2441e+003 -4.0618e+001 -5.0651e+001 -# -Range: 0-300 - -1.0000 UO2++ + 1.0000 N3- = UO2N3+ - -llnl_gamma 4.0 - log_k +2.5799 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2N3+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 UO2++ + 1.0000 NO3- = UO2NO3+ - -llnl_gamma 4.0 - log_k +0.2805 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2NO3+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 UO2++ + 1.0000 H2O = UO2OH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -5.2073 - -delta_H 43.1813 kJ/mol # Calculated enthalpy of reaction UO2OH+ -# Enthalpy of formation: -1261.66 kJ/mol - -analytic 3.4387e+001 6.0811e-003 -3.3068e+003 -1.2252e+001 -5.1609e+001 -# -Range: 0-300 - -1.0000 UO2++ + 1.0000 HPO4-- = UO2PO4- +1.0000 H+ - -llnl_gamma 4.0 - log_k +2.0798 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2PO4- -# Enthalpy of formation: -0 kcal/mol - -#2.0000 SO3-- + 2.0000 H+ + 1.0000 UO2++ = UO2S2O3 +1.0000 H2O +1.0000 O2 -#S2O3-- + O2 + H2O = 2.0000 H+ + 2.0000 SO3-- log_k 40.2906 -S2O3-- + UO2++ = UO2S2O3 - -llnl_gamma 3.0 -# log_k -38.0666 - log_k 2.224 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2S2O3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 UO2++ + 1.0000 Thiocyanate- = UO2Thiocyanate+ - -llnl_gamma 4.0 - log_k +1.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2Thiocyanate+ -# Enthalpy of formation: -939.38 kJ/mol - -analytic 4.7033e+000 1.2562e-002 4.9095e+002 -3.5097e+000 7.6593e+000 -# -Range: 0-300 - -1.0000 UO2++ + 1.0000 SO3-- = UO2SO3 - -llnl_gamma 3.0 - log_k +6.7532 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2SO3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 UO2++ + 1.0000 SO4-- = UO2SO4 - -llnl_gamma 3.0 - log_k +3.0703 - -delta_H 19.7626 kJ/mol # Calculated enthalpy of reaction UO2SO4 -# Enthalpy of formation: -1908.84 kJ/mol - -analytic 1.9514e+002 7.0951e-002 -4.9949e+003 -7.9394e+001 -8.4888e+001 -# -Range: 0-200 - -1.0000 U++++ + 1.0000 H2O = UOH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -0.5472 - -delta_H 46.9183 kJ/mol # Calculated enthalpy of reaction UOH+3 -# Enthalpy of formation: -830.12 kJ/mol - -analytic 4.0793e+001 1.3563e-003 -3.8441e+003 -1.1659e+001 -5.9996e+001 -# -Range: 0-300 - -1.0000 U++++ + 1.0000 Thiocyanate- = UThiocyanate+++ - -llnl_gamma 5.0 - log_k +2.9700 - -delta_H 0 # Not possible to calculate enthalpy of reaction UThiocyanate+3 -# Enthalpy of formation: -541.8 kJ/mol - -analytic 4.0286e-001 1.5909e-002 2.3026e+003 -3.9973e+000 3.5929e+001 -# -Range: 0-300 - -1.0000 U++++ + 1.0000 SO4-- = USO4++ - -llnl_gamma 4.5 - log_k +6.5003 - -delta_H 8.2616 kJ/mol # Calculated enthalpy of reaction USO4+2 -# Enthalpy of formation: -1492.54 kJ/mol - -analytic 1.9418e+002 7.5458e-002 -4.0646e+003 -7.9416e+001 -6.3482e+001 -# -Range: 0-300 - -2.0000 H2O + 1.0000 V+++ = V(OH)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -5.9193 - -delta_H 0 # Not possible to calculate enthalpy of reaction V(OH)2+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 V+++ + 2.0000 H2O = V2(OH)2++++ +2.0000 H+ - -llnl_gamma 5.5 - log_k -3.8 - -delta_H 0 # Not possible to calculate enthalpy of reaction V2(OH)2+4 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 VO2+ = VO(OH)3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -3.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO(OH)3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 VO2+ = VO2(HPO4)2--- - -llnl_gamma 4.0 - log_k +8.6000 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2(HPO4)2-3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 VO2+ = VO2(OH)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2(OH)2- -# Enthalpy of formation: -0 kcal/mol - -1.0000 VO2+ + 1.0000 F- = VO2F - -llnl_gamma 3.0 - log_k +3.3500 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2F -# Enthalpy of formation: -0 kcal/mol - -2.0000 F- + 1.0000 VO2+ = VO2F2- - -llnl_gamma 4.0 - log_k +5.8100 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2F2- -# Enthalpy of formation: -0 kcal/mol - -1.0000 VO2+ + 1.0000 HPO4-- + 1.0000 H+ = VO2H2PO4 - -llnl_gamma 3.0 - log_k +1.6800 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2H2PO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 VO2+ + 1.0000 HPO4-- = VO2HPO4- - -llnl_gamma 4.0 - log_k +5.8300 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2HPO4- -# Enthalpy of formation: -0 kcal/mol - -1.0000 VO2+ + 1.0000 SO4-- = VO2SO4- - -llnl_gamma 4.0 - log_k +1.5800 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2SO4- -# Enthalpy of formation: -0 kcal/mol - -1.0000 VO4--- + 1.0000 H+ = VO3OH-- - -llnl_gamma 4.0 - log_k +14.2600 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO3OH-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 VO++ + 1.0000 F- = VOF+ - -llnl_gamma 4.0 - log_k +4.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction VOF+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 F- + 1.0000 VO++ = VOF2 - -llnl_gamma 3.0 - log_k +6.7800 - -delta_H 0 # Not possible to calculate enthalpy of reaction VOF2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 V+++ + 1.0000 H2O = VOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.26 - -delta_H 0 # Not possible to calculate enthalpy of reaction VOH+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 VO++ + 1.0000 H2O = VOOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -5.67 - -delta_H 0 # Not possible to calculate enthalpy of reaction VOOH+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 VO++ + 1.0000 SO4-- = VOSO4 - -llnl_gamma 3.0 - log_k +2.4800 - -delta_H 0 # Not possible to calculate enthalpy of reaction VOSO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 V+++ + 1.0000 SO4-- = VSO4+ - -llnl_gamma 4.0 - log_k +3.3300 - -delta_H 0 # Not possible to calculate enthalpy of reaction VSO4+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 CH3COOH + 1.0000 Y+++ = Y(CH3COO)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.9844 - -delta_H -34.8109 kJ/mol # Calculated enthalpy of reaction Y(CH3COO)2+ -# Enthalpy of formation: -411.42 kcal/mol - -analytic -3.3011e+001 6.1979e-004 -7.7468e+002 9.6380e+000 5.8814e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Y+++ = Y(CH3COO)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.3783 - -delta_H -58.4505 kJ/mol # Calculated enthalpy of reaction Y(CH3COO)3 -# Enthalpy of formation: -533.17 kcal/mol - -analytic -3.0086e+001 4.0213e-003 -1.1444e+003 6.1794e+000 8.0827e+005 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 Y+++ = Y(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.3576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(CO3)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Y+++ = Y(HPO4)2- - -llnl_gamma 4.0 - log_k +9.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(HPO4)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Y+++ = Y(OH)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -16.3902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)2+ -# Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Y+++ = Y(OH)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -25.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)3 -# Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 Y+++ = Y(OH)4- +4.0000 H+ - -llnl_gamma 4.0 - log_k -36.4803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)4- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Y+++ = Y(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.2437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Y+++ = Y(SO4)2- - -llnl_gamma 4.0 - log_k +4.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 Y+++ + 2.0000 H2O = Y2(OH)2++++ +2.0000 H+ - -llnl_gamma 5.5 - log_k -14.1902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y2(OH)2+4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 CH3COOH = YCH3COO++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.1184 - -delta_H -17.2799 kJ/mol # Calculated enthalpy of reaction YCH3COO+2 -# Enthalpy of formation: -291.13 kcal/mol - -analytic -1.2080e+001 1.2015e-003 -8.4186e+002 3.4522e+000 3.4647e+005 -# -Range: 0-300 - -1.0000 Y+++ + 1.0000 HCO3- = YCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.2788 - -delta_H 0 # Not possible to calculate enthalpy of reaction YCO3+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 Cl- = YCl++ - -llnl_gamma 4.5 - log_k +0.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YCl+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 F- = YF++ - -llnl_gamma 4.5 - log_k +4.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YF+2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 F- + 1.0000 Y+++ = YF2+ - -llnl_gamma 4.0 - log_k +7.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YF2+ -# Enthalpy of formation: -0 kcal/mol - -3.0000 F- + 1.0000 Y+++ = YF3 - -llnl_gamma 3.0 - log_k +11.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YF3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 HPO4-- + 1.0000 H+ = YH2PO4++ - -llnl_gamma 4.5 - log_k +9.6054 - -delta_H 0 # Not possible to calculate enthalpy of reaction YH2PO4+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 HCO3- = YHCO3++ - -llnl_gamma 4.5 - log_k +2.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YHCO3+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 HPO4-- = YHPO4+ - -llnl_gamma 4.0 - log_k +5.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YHPO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 NO3- = YNO3++ - -llnl_gamma 4.5 - log_k +0.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YNO3+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 H2O = YOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.6951 - -delta_H 0 # Not possible to calculate enthalpy of reaction YOH+2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 HPO4-- = YPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k +0.2782 - -delta_H 0 # Not possible to calculate enthalpy of reaction YPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 SO4-- = YSO4+ - -llnl_gamma 4.0 - log_k +3.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YSO4+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 CH3COOH + 1.0000 Yb+++ = Yb(CH3COO)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -5.131 - -delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Yb(CH3COO)2+ -# Enthalpy of formation: -399.75 kcal/mol - -analytic -3.4286e+001 9.4069e-004 -6.5120e+002 1.0071e+001 5.4773e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Yb+++ = Yb(CH3COO)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.5688 - -delta_H -51.4214 kJ/mol # Calculated enthalpy of reaction Yb(CH3COO)3 -# Enthalpy of formation: -520.89 kcal/mol - -analytic -6.2211e+001 -6.1589e-004 5.9577e+002 1.7954e+001 6.6116e+005 -# -Range: 0-300 - -2.0000 HCO3- + 1.0000 Yb+++ = Yb(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.0576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(CO3)2- -# Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Yb+++ = Yb(HPO4)2- - -llnl_gamma 4.0 - log_k +10.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(HPO4)2- -# Enthalpy of formation: -0 kcal/mol - -# Redundant with YbO2- -#4.0000 H2O + 1.0000 Yb+++ = Yb(OH)4- +4.0000 H+ -# -llnl_gamma 4.0 -# log_k -32.6803 -# -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)4- -## Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Yb+++ = Yb(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -2.7437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Yb+++ = Yb(SO4)2- - -llnl_gamma 4.0 - log_k +5.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(SO4)2- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Yb+++ + 1.0000 CH3COOH = YbCH3COO++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.199 - -delta_H -15.2298 kJ/mol # Calculated enthalpy of reaction YbCH3COO+2 -# Enthalpy of formation: -280.04 kcal/mol - -analytic -8.5003e+000 2.2459e-003 -9.6434e+002 2.0630e+000 3.3550e+005 -# -Range: 0-300 - -1.0000 Yb+++ + 1.0000 HCO3- = YbCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.0392 - -delta_H 82.8348 kJ/mol # Calculated enthalpy of reaction YbCO3+ -# Enthalpy of formation: -305.4 kcal/mol - -analytic 2.3533e+002 5.4436e-002 -6.7871e+003 -9.3280e+001 -1.0598e+002 -# -Range: 0-300 - -1.0000 Yb+++ + 1.0000 Cl- = YbCl++ - -llnl_gamma 4.5 - log_k +0.1620 - -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction YbCl+2 -# Enthalpy of formation: -196.9 kcal/mol - -analytic 8.0452e+001 3.8343e-002 -1.8176e+003 -3.4594e+001 -2.8386e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Yb+++ = YbCl2+ - -llnl_gamma 4.0 - log_k -0.2624 - -delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction YbCl2+ -# Enthalpy of formation: -236 kcal/mol - -analytic 2.1708e+002 8.0550e-002 -5.4744e+003 -9.0101e+001 -8.5487e+001 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Yb+++ = YbCl3 - -llnl_gamma 3.0 - log_k -0.7601 - -delta_H 8.36382 kJ/mol # Calculated enthalpy of reaction YbCl3 -# Enthalpy of formation: -278.1 kcal/mol - -analytic 4.0887e+002 1.2992e-001 -1.0578e+004 -1.6684e+002 -1.6518e+002 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 Yb+++ = YbCl4- - -llnl_gamma 4.0 - log_k -1.1845 - -delta_H -15.7653 kJ/mol # Calculated enthalpy of reaction YbCl4- -# Enthalpy of formation: -323.8 kcal/mol - -analytic 4.7560e+002 1.3032e-001 -1.2452e+004 -1.9149e+002 -1.9444e+002 -# -Range: 0-300 - -1.0000 Yb+++ + 1.0000 F- = YbF++ - -llnl_gamma 4.5 - log_k +4.8085 - -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction YbF+2 -# Enthalpy of formation: -234.9 kcal/mol - -analytic 1.0291e+002 4.2493e-002 -2.7637e+003 -4.1008e+001 -4.3156e+001 -# -Range: 0-300 - -2.0000 F- + 1.0000 Yb+++ = YbF2+ - -llnl_gamma 4.0 - log_k +8.3709 - -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction YbF2+ -# Enthalpy of formation: -317.7 kcal/mol - -analytic 2.4281e+002 8.5385e-002 -5.6900e+003 -9.7299e+001 -8.8859e+001 -# -Range: 0-300 - -3.0000 F- + 1.0000 Yb+++ = YbF3 - -llnl_gamma 3.0 - log_k +11.0537 - -delta_H -13.1796 kJ/mol # Calculated enthalpy of reaction YbF3 -# Enthalpy of formation: -403.9 kcal/mol - -analytic 4.5227e+002 1.3659e-001 -1.0595e+004 -1.8038e+002 -1.6546e+002 -# -Range: 0-300 - -4.0000 F- + 1.0000 Yb+++ = YbF4- - -llnl_gamma 4.0 - log_k +13.2234 - -delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction YbF4- -# Enthalpy of formation: -495.3 kcal/mol - -analytic 5.0369e+002 1.3726e-001 -1.0671e+004 -2.0026e+002 -1.6666e+002 -# -Range: 0-300 - -1.0000 Yb+++ + 1.0000 HPO4-- + 1.0000 H+ = YbH2PO4++ - -llnl_gamma 4.5 - log_k +9.5217 - -delta_H -20.0204 kJ/mol # Calculated enthalpy of reaction YbH2PO4+2 -# Enthalpy of formation: -473.9 kcal/mol - -analytic 1.0919e+002 6.3749e-002 3.8909e+002 -4.8469e+001 6.0389e+000 -# -Range: 0-300 - -1.0000 Yb+++ + 1.0000 HCO3- = YbHCO3++ - -llnl_gamma 4.5 - log_k +1.8398 - -delta_H 5.43083 kJ/mol # Calculated enthalpy of reaction YbHCO3+2 -# Enthalpy of formation: -323.9 kcal/mol - -analytic 3.9175e+001 3.1796e-002 6.9728e+001 -1.9002e+001 1.0762e+000 -# -Range: 0-300 - -1.0000 Yb+++ + 1.0000 HPO4-- = YbHPO4+ - -llnl_gamma 4.0 - log_k +6.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YbHPO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Yb+++ + 1.0000 NO3- = YbNO3++ - -llnl_gamma 4.5 - log_k +0.2148 - -delta_H -32.9323 kJ/mol # Calculated enthalpy of reaction YbNO3+2 -# Enthalpy of formation: -217.6 kcal/mol - -analytic 1.7237e+001 2.5684e-002 2.2806e+003 -1.3055e+001 3.5581e+001 -# -Range: 0-300 - -1.0000 Yb+++ + 1.0000 H2O = YbO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -15.7506 - -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction YbO+ -# Enthalpy of formation: -203.4 kcal/mol - -analytic 1.7675e+002 2.9078e-002 -1.3106e+004 -6.3534e+001 -2.0456e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Yb+++ = YbO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -32.6741 - -delta_H 267.918 kJ/mol # Calculated enthalpy of reaction YbO2- -# Enthalpy of formation: -232.9 kcal/mol - -analytic 1.5529e+002 1.0053e-002 -1.8749e+004 -5.1764e+001 -2.9260e+002 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Yb+++ = YbO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -23.878 - -delta_H 211.016 kJ/mol # Calculated enthalpy of reaction YbO2H -# Enthalpy of formation: -246.5 kcal/mol - -analytic 3.2148e+002 4.4821e-002 -2.1971e+004 -1.1519e+002 -3.4293e+002 -# -Range: 0-300 - -1.0000 Yb+++ + 1.0000 H2O = YbOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.6143 - -delta_H 74.9647 kJ/mol # Calculated enthalpy of reaction YbOH+2 -# Enthalpy of formation: -210.7 kcal/mol - -analytic 5.8142e+001 1.1402e-002 -5.6488e+003 -2.0289e+001 -8.8160e+001 -# -Range: 0-300 - -1.0000 Yb+++ + 1.0000 HPO4-- = YbPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k +0.5782 - -delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Yb+++ + 1.0000 SO4-- = YbSO4+ - -llnl_gamma 4.0 - log_k +3.5697 - -delta_H 1424.65 kJ/mol # Calculated enthalpy of reaction YbSO4+ -# Enthalpy of formation: -37.2 kcal/mol - -analytic 3.0675e+002 8.6527e-002 -9.0298e+003 -1.2069e+002 -1.4099e+002 -# -Range: 0-300 - -2.0000 CH3COOH + 1.0000 Zn++ = Zn(CH3COO)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -6.062 - -delta_H -11.0458 kJ/mol # Calculated enthalpy of reaction Zn(CH3COO)2 -# Enthalpy of formation: -271.5 kcal/mol - -analytic -2.2038e+001 2.6133e-003 -2.7652e+003 6.8501e+000 6.7086e+005 -# -Range: 0-300 - -3.0000 CH3COOH + 1.0000 Zn++ = Zn(CH3COO)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -10.0715 - -delta_H 25.355 kJ/mol # Calculated enthalpy of reaction Zn(CH3COO)3- -# Enthalpy of formation: -378.9 kcal/mol - -analytic 3.5104e+001 -6.1568e-003 -1.3379e+004 -8.7697e+000 2.0670e+006 -# -Range: 0-300 - -4.0000 Cyanide- + 1.0000 Zn++ = Zn(Cyanide)4-- - -llnl_gamma 4.0 - log_k +16.7040 - -delta_H -107.305 kJ/mol # Calculated enthalpy of reaction Zn(Cyanide)4-2 -# Enthalpy of formation: 341.806 kJ/mol - -analytic 3.6586e+002 1.2655e-001 -2.9546e+003 -1.5232e+002 -4.6213e+001 -# -Range: 0-300 - -2.0000 N3- + 1.0000 Zn++ = Zn(N3)2 - -llnl_gamma 3.0 - log_k +1.1954 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(N3)2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 NH3 = Zn(NH3)++ - -llnl_gamma 4.5 - log_k +2.0527 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)+2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 NH3 + 1.0000 Zn++ = Zn(NH3)2++ - -llnl_gamma 4.5 - log_k +4.2590 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)2+2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 NH3 + 1.0000 Zn++ = Zn(NH3)3++ - -llnl_gamma 4.5 - log_k +6.4653 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)3+2 -# Enthalpy of formation: -0 kcal/mol - -4.0000 NH3 + 1.0000 Zn++ = Zn(NH3)4++ - -llnl_gamma 4.5 - log_k +8.3738 - -delta_H -54.9027 kJ/mol # Calculated enthalpy of reaction Zn(NH3)4+2 -# Enthalpy of formation: -533.636 kJ/mol - -analytic 1.5851e+002 -6.3376e-003 -4.6783e+003 -5.3560e+001 -7.3047e+001 -# -Range: 0-300 - -2.0000 H2O + 1.0000 Zn++ = Zn(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -17.3282 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Zn++ = Zn(OH)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -28.8369 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)3- -# Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 Zn++ = Zn(OH)4-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -41.6052 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)4-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 H2O + 1.0000 Cl- = Zn(OH)Cl +1.0000 H+ - -llnl_gamma 3.0 - log_k -7.5417 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)Cl -# Enthalpy of formation: -0 kcal/mol - -2.0000 Thiocyanate- + 1.0000 Zn++ = Zn(Thiocyanate)2 - -llnl_gamma 3.0 - log_k +0.8800 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)2 -# Enthalpy of formation: -0 kcal/mol - -4.0000 Thiocyanate- + 1.0000 Zn++ = Zn(Thiocyanate)4-- - -llnl_gamma 4.0 - log_k +1.2479 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)4-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 Br- = ZnBr+ - -llnl_gamma 4.0 - log_k -0.6365 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 Br- + 1.0000 Zn++ = ZnBr2 - -llnl_gamma 3.0 - log_k -1.0492 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 Br- + 1.0000 Zn++ = ZnBr3- - -llnl_gamma 4.0 - log_k -1.8474 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr3- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 CH3COOH = ZnCH3COO+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.1519 - -delta_H -9.87424 kJ/mol # Calculated enthalpy of reaction ZnCH3COO+ -# Enthalpy of formation: -155.12 kcal/mol - -analytic -7.9367e+000 2.8564e-003 -1.4514e+003 2.5010e+000 2.3343e+005 -# -Range: 0-300 - -1.0000 Zn++ + 1.0000 HCO3- = ZnCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -6.4288 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 Cl- = ZnCl+ - -llnl_gamma 4.0 - log_k +0.1986 - -delta_H 43.317 kJ/mol # Calculated enthalpy of reaction ZnCl+ -# Enthalpy of formation: -66.24 kcal/mol - -analytic 1.1235e+002 4.4461e-002 -4.1662e+003 -4.5023e+001 -6.5042e+001 -# -Range: 0-300 - -2.0000 Cl- + 1.0000 Zn++ = ZnCl2 - -llnl_gamma 3.0 - log_k +0.2507 - -delta_H 31.1541 kJ/mol # Calculated enthalpy of reaction ZnCl2 -# Enthalpy of formation: -109.08 kcal/mol - -analytic 1.7824e+002 7.5733e-002 -4.6251e+003 -7.4770e+001 -7.2224e+001 -# -Range: 0-300 - -3.0000 Cl- + 1.0000 Zn++ = ZnCl3- - -llnl_gamma 4.0 - log_k -0.0198 - -delta_H 22.5894 kJ/mol # Calculated enthalpy of reaction ZnCl3- -# Enthalpy of formation: -151.06 kcal/mol - -analytic 1.3889e+002 7.4712e-002 -2.1527e+003 -6.2200e+001 -3.3633e+001 -# -Range: 0-300 - -4.0000 Cl- + 1.0000 Zn++ = ZnCl4-- - -llnl_gamma 4.0 - log_k +0.8605 - -delta_H 4.98733 kJ/mol # Calculated enthalpy of reaction ZnCl4-2 -# Enthalpy of formation: -195.2 kcal/mol - -analytic 8.4294e+001 7.0021e-002 3.9150e+002 -4.2664e+001 6.0834e+000 -# -Range: 0-300 - -1.0000 Zn++ + 1.0000 ClO4- = ZnClO4+ - -llnl_gamma 4.0 - log_k +1.2768 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnClO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 F- = ZnF+ - -llnl_gamma 4.0 - log_k +1.1500 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnF+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 HPO4-- + 1.0000 H+ = ZnH2PO4+ - -llnl_gamma 4.0 - log_k +0.4300 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnH2PO4+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 HCO3- = ZnHCO3+ - -llnl_gamma 4.0 - log_k +1.4200 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnHCO3+ -# Enthalpy of formation: -0 kcal/mol - -analytic 5.1115e+002 1.2911e-001 -1.5292e+004 -2.0083e+002 -2.2721e+002 -# -Range: 25-300 - -1.0000 Zn++ + 1.0000 HPO4-- = ZnHPO4 - -llnl_gamma 3.0 - log_k +3.2600 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnHPO4 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 I- = ZnI+ - -llnl_gamma 4.0 - log_k -3.0134 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI+ -# Enthalpy of formation: -0 kcal/mol - -2.0000 I- + 1.0000 Zn++ = ZnI2 - -llnl_gamma 3.0 - log_k -1.8437 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 I- + 1.0000 Zn++ = ZnI3- - -llnl_gamma 4.0 - log_k -2.0054 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI3- -# Enthalpy of formation: -0 kcal/mol - -4.0000 I- + 1.0000 Zn++ = ZnI4-- - -llnl_gamma 4.0 - log_k -2.6052 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI4-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 N3- = ZnN3+ - -llnl_gamma 4.0 - log_k +0.4420 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnN3+ -# Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 H2O = ZnOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -8.96 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnOH+ -# Enthalpy of formation: -0 kcal/mol - -analytic -7.8600e-001 -2.9499e-004 -2.8673e+003 6.1892e-001 -4.2576e+001 -# -Range: 25-300 - -1.0000 Zn++ + 1.0000 HPO4-- = ZnPO4- +1.0000 H+ - -llnl_gamma 4.0 - log_k -4.3018 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnPO4- -# Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 SO4-- = ZnSO4 - -llnl_gamma 3.0 - log_k +2.3062 - -delta_H 15.277 kJ/mol # Calculated enthalpy of reaction ZnSO4 -# Enthalpy of formation: -1047.71 kJ/mol - -analytic 1.3640e+002 5.1256e-002 -3.4422e+003 -5.5695e+001 -5.8501e+001 -# -Range: 0-200 - -1.0000 Zn++ + 1.0000 SeO4-- = ZnSeO4 - -llnl_gamma 3.0 - log_k +2.1900 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnSeO4 -# Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Zr++++ = Zr(OH)3+ +3.0000 H+ - -llnl_gamma 4.0 - log_k -0.6693 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)3+ -# Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 Zr++++ = Zr(OH)4 +4.0000 H+ - -llnl_gamma 3.0 - log_k -1.4666 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)4 -# Enthalpy of formation: -0 kcal/mol - -5.0000 H2O + 1.0000 Zr++++ = Zr(OH)5- +5.0000 H+ - -llnl_gamma 4.0 - log_k -15.9754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)5- -# Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Zr++++ = Zr(SO4)2 - -llnl_gamma 3.0 - log_k +6.2965 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 SO4-- + 1.0000 Zr++++ = Zr(SO4)3-- - -llnl_gamma 4.0 - log_k +7.3007 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)3-2 -# Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 3.0000 Zr++++ = Zr3(OH)4+8 +4.0000 H+ - -llnl_gamma 6.0 - log_k -0.5803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr3(OH)4+8 -# Enthalpy of formation: -0 kcal/mol - -8.0000 H2O + 4.0000 Zr++++ = Zr4(OH)8+8 +8.0000 H+ - -llnl_gamma 6.0 - log_k -5.9606 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr4(OH)8+8 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Zr++++ + 1.0000 F- = ZrF+++ - -llnl_gamma 5.0 - log_k +8.5835 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF+3 -# Enthalpy of formation: -0 kcal/mol - -2.0000 F- + 1.0000 Zr++++ = ZrF2++ - -llnl_gamma 4.5 - log_k +15.7377 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF2+2 -# Enthalpy of formation: -0 kcal/mol - -3.0000 F- + 1.0000 Zr++++ = ZrF3+ - -llnl_gamma 4.0 - log_k +21.2792 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF3+ -# Enthalpy of formation: -0 kcal/mol - -4.0000 F- + 1.0000 Zr++++ = ZrF4 - -llnl_gamma 3.0 - log_k +25.9411 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4 -# Enthalpy of formation: -0 kcal/mol - -5.0000 F- + 1.0000 Zr++++ = ZrF5- - -llnl_gamma 4.0 - log_k +30.3098 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF5- -# Enthalpy of formation: -0 kcal/mol - -6.0000 F- + 1.0000 Zr++++ = ZrF6-- - -llnl_gamma 4.0 - log_k +34.0188 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF6-2 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Zr++++ + 1.0000 H2O = ZrOH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k +0.0457 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrOH+3 -# Enthalpy of formation: -0 kcal/mol - -1.0000 Zr++++ + 1.0000 SO4-- = ZrSO4++ - -llnl_gamma 4.5 - log_k +3.6064 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrSO4+2 -# Enthalpy of formation: -0 kcal/mol - -2.0000 H+ + 1.0000 O_phthalate-2 = H2O_phthalate - -llnl_gamma 3.0 - log_k +8.3580 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2O_phthalate -# Enthalpy of formation: -0 kcal/mol - - -###################### - -#Start of organic species added Feb. 4, 2011 - -####################### - -# 1-Butanamine, C4H9NH2 - + 2.0000 C2H5NH2 = C4H9NH2 + 1.0000 NH3 - -llnl_gamma 3.0 - log_k +7.0171 - -delta_h +36.110 kcal/mol - -analytic 2.6628e+000 1.4357e-003 1.7062e+003 -7.5117e-001 5.7612e+003 -# -Range: 0-300 - -# 1-Butanol, C4H9OH - + 2.0000 C2H5OH = C4H9OH + 1.0000 H2O - -llnl_gamma 3.0 - log_k +6.5001 - -delta_h +80.320 kcal/mol - -analytic -2.4958e+000 -1.9919e-003 2.3794e+003 6.5075e-001 3.7130e+001 -# -Range: 0-300 - -# 1-Butene, C4H8 - + 2.0000 C2H4 = C4H8 - -llnl_gamma 3.0 - log_k +13.6266 - -delta_h +5.635 kcal/mol - -analytic -6.9511e+000 -5.1950e-003 5.3537e+003 2.0720e+000 -8.5186e+004 -# -Range: 0-300 - -# 1-Butyne, C4H6 - + 2.0000 C2H2 + 1.0000 H2O = C4H6 + 0.5000 O2 - -llnl_gamma 3.0 - log_k -422.3711 - -delta_h -33.4 kcal/mol - -analytic 8.0147e+000 -1.9434e-003 -9.6752e+002 -3.5459e+000 8.7444e+004 -# -Range: 0-300 - -# 1-Heptanamine, C7H15NH2 - + 3.5000 C2H5NH2 = C7H15NH2 + 2.5000 NH3 - -llnl_gamma 3.0 - log_k +15.4646 - -delta_h +51.990 kcal/mol - -analytic 8.1328e+000 2.9346e-003 3.6672e+003 -2.3594e+000 5.7222e+001 -# -Range: 0-300 - -# 1-Heptanol, C7H15OH - + 3.5000 C2H5OH = C7H15OH + 2.5000 H2O - -llnl_gamma 3.0 - log_k +16.1733 - -delta_h +97.270 kcal/mol - -analytic 1.1253e+000 -1.4421e-003 5.3337e+003 -9.7252e-001 8.3227e+001 -# -Range: 0-300 - -# 1-Heptene, C7H14 - + 3.5000 C2H4 = C7H14 - -llnl_gamma 3.0 - log_k +30.5114 - -delta_h +22.670 kcal/mol - -analytic -1.1457e+001 -1.3165e-002 1.1832e+004 3.2374e+000 -1.6063e+005 -# -Range: 0-300 - -# 1-Heptyne, C7H12 - + 3.5000 C2H2 + 2.5000 H2O = C7H12 + 1.2500 O2 - -llnl_gamma 3.0 - log_k -748.8076 - -delta_h -16.98 kcal/mol - -analytic 6.8635e+000 -6.7966e-003 -3.7961e+003 -4.0767e+000 1.8009e+005 -# -Range: 0-300 - -# 1-Hexanamine, C6H13NH2 - + 3.0000 C2H5NH2 = C6H13NH2 + 2.0000 NH3 - -llnl_gamma 3.0 - log_k +12.3189 - -delta_h +46.320 kcal/mol - -analytic 2.7655e+000 2.2270e-003 3.0793e+003 -5.7977e-001 4.8049e+001 -# -Range: 0-300 - -# 1-Hexanol, C6H13OH - + 3.0000 C2H5OH = C6H13OH + 2.0000 H2O - -llnl_gamma 3.0 - log_k +13.8358 - -delta_h +92.690 kcal/mol - -analytic 1.2093e+001 -8.5858e-004 4.0578e+003 -4.6909e+000 6.3315e+001 -# -Range: 0-300 - -# 1-Hexene, C6H12 - + 3.0000 C2H4 = C6H12 - -llnl_gamma 3.0 - log_k +24.9076 - -delta_h +17.025 kcal/mol - -analytic -1.8354e+001 -1.1761e-002 1.0127e+004 5.8975e+000 -1.5953e+005 -# -Range: 0-300 - -# 1-Hexyne, C6H10 - + 3.0000 C2H2 + 2.0000 H2O = C6H10 + 1.0000 O2 - -llnl_gamma 3.0 - log_k -639.9392 - -delta_h -22.34 kcal/mol - -analytic 2.6448e+001 -2.4295e-003 -3.8892e+003 -1.0837e+001 2.0944e+005 -# -Range: 0-300 - -# 1-Octanamine, C8H17NH2 - + 4.0000 C2H5NH2 = C8H17NH2 + 3.0000 NH3 - -llnl_gamma 3.0 - log_k +18.6103 - -delta_h +57.660 kcal/mol - -analytic 9.9090e+000 3.5563e-003 4.4097e+003 -2.8869e+000 6.8807e+001 -# -Range: 0-300 - -# 1-Octanol, C8H12OH -# + 4.0000 C2H5OH = C8H12OH + 3.0000 H2O -# does not balance -# -llnl_gamma 3.0 -# log_k +19.7862 -# -delta_h +103.060 kcal/mol -# -analytic -1.0628e+001 -4.8545e-003 7.2441e+003 3.0590e+000 1.1304e+002 -# -Range: 0-300 - -# 1-Octene, C8H16 - + 4.0000 C2H4 = C8H16 - -llnl_gamma 3.0 - log_k +35.9760 - -delta_h +28.120 kcal/mol - -analytic -3.3408e+001 -1.8810e-002 1.5052e+004 1.1026e+001 -2.4723e+005 -# -Range: 0-300 - -# 1-Octyne, C8H14 - + 4.0000 C2H2 + 3.0000 H2O = C8H14 + 1.5000 O2 - -llnl_gamma 3.0 - log_k -857.5439 - -delta_h -11.33 kcal/mol - -analytic 4.5356e+001 -2.9242e-003 -6.8742e+003 -1.8272e+001 3.3648e+005 -# -Range: 0-300 - -# 1-Pentanamine, C5H11NH2 - + 2.5000 C2H5NH2 = C5H11NH2 + 1.5000 NH3 - -llnl_gamma 3.0 - log_k +9.1805 - -delta_h +40.650 kcal/mol - -analytic 8.4037e+000 2.7132e-003 1.9292e+003 -2.7349e+000 2.3844e+004 -# -Range: 0-300 - -# 1-Pentanol, C5H11OH - + 2.5000 C2H5OH = C5H11OH + 1.5000 H2O - -llnl_gamma 3.0 - log_k +11.1245 - -delta_h +87.730 kcal/mol - -analytic -9.8673e-001 -2.4789e-003 3.8322e+003 0.0000e+000 0.0000e+000 -# -Range: 0-300 - -# 1-Pentene, C5H10 - + 2.5000 C2H4 = C5H10 - -llnl_gamma 3.0 - log_k +19.1718 - -delta_h +11.200 kcal/mol - -analytic -5.8469e+001 -1.4970e-002 1.0267e+004 2.0489e+001 -2.6977e+005 -# -Range: 0-300 - -# 1-Pentyne, C5H8 - + 2.5000 C2H2 + 1.5000 H2O = C5H8 + 0.7500 O2 - -llnl_gamma 3.0 - log_k -531.1075 - -delta_h -27.8 kcal/mol - -analytic 5.0924e+000 -3.9604e-003 -1.7557e+003 -2.7988e+000 1.1194e+005 -# -Range: 0-300 - -# 1-Propanamine, C3H7NH2 - + 1.5000 C2H5NH2 = C3H7NH2 + 0.5000 NH3 - -llnl_gamma 3.0 - log_k +4.1279 - -delta_h +30.680 kcal/mol - -analytic 2.8174e+000 8.5281e-004 9.7545e+002 -8.9491e-001 1.5220e+001 -# -Range: 0-300 - -# 1-Propanol, C3H7OH - + 1.5000 C2H5OH = C3H7OH + 0.5000 H2O - -llnl_gamma 3.0 - log_k +3.8548 - -delta_h +75.320 kcal/mol - -analytic -2.8360e+000 -1.0577e-003 1.4368e+003 8.8413e-001 2.2421e+001 -# -Range: 0-300 - -# 1-Propene, C3H6 - + 1.5000 C2H4 = C3H6 - -llnl_gamma 3.0 - log_k +8.2573 - -delta_h +0.290 kcal/mol - -analytic 1.1038e+001 -3.4869e-004 2.3006e+003 -4.2007e+000 3.5895e+001 -# -Range: 0-300 - -# 1-Propyne, C3H4 - + 1.5000 C2H2 + 0.5000 H2O = C3H4 + 0.2500 O2 - -llnl_gamma 3.0 - log_k -313.6201 - -delta_h -38.97 kcal/mol - -analytic 2.4860e-002 -1.5316e-003 4.1336e+002 -3.4011e-001 3.0624e+004 -# -Range: 0-300 - -# # 2-Butanone, C4H8O CH3C(O)CH2CH3 -# + 4.0000 CH3COCH3 = C4H8O + 0.5000 O2 -# does not balance -# -llnl_gamma 3.0 -# log_k -1200.9839 -# -delta_h +67.880 kcal/mol -# -analytic -2.1942e+001 9.8502e-004 -9.1936e+003 6.9213e+000 1.6006e+005 -# -Range: 0-300 - -# 2-Heptanone, C7H14O correct formula -# + 7.0000 CH3COCH3 = C7H14O + 2.0000 O2 -# does not balance -# -llnl_gamma 3.0 -# log_k -2179.4136 -# -delta_h +84.890 kcal/mol -# -analytic -1.8734e+002 -6.9923e-003 -3.0077e+004 6.2205e+001 -4.6928e+002 -# -Range: 0-300 - -# 2-Hexanone, C6H12O -# + 6.0000 CH3COCH3 = C6H12O + 1.5000 O2 -# does not balance -# -llnl_gamma 3.0 -# log_k -1853.3802 -# -delta_h +79.220 kcal/mol -# -analytic 3.3773e+002 5.9197e-002 -5.0406e+004 -1.2439e+002 1.7107e+006 -# -Range: 0-300 - -# 2-Hydroxybutanoate, C4H7O3- - + 1.0000 C3H7COOH + 0.5000 O2 = C4H7O3- + 1.0000 H+ - -llnl_gamma 4.0 - log_k -3.8116 - -delta_h +169.810 kcal/mol - -analytic -5.4902e+001 -2.9840e-002 9.1382e+003 2.2664e+001 1.4261e+002 -# -Range: 0-300 - -# 2-Hydroxybutanoic, C4H8O3 - + 1.0000 C3H7COOH + 0.5000 O2 = C4H8O3 - -llnl_gamma 3.0 - log_k -332.1774 - -delta_h +169.670 kcal/mol - -analytic -3.0810e+001 -8.1378e-003 1.0507e+004 1.0709e+001 -1.5474e+005 -# -Range: 0-300 - -# 2-Hydroxydecanoate, C10H19O3- - + 5.0000 CH3COOH = C10H19O3- + 3.5000 O2 + 1.0000 H+ - -llnl_gamma 4.0 - log_k -3.7383 - -delta_h +203.930 kcal/mol - -analytic -2.8008e+002 -1.9653e-002 -6.9199e+004 9.7024e+001 -1.0797e+003 -# -Range: 0-300 - -# 2-Hydroxydecanoic, C10H20O3 - + 5.0000 CH3COOH = C10H20O3 + 3.5000 O2 - -llnl_gamma 3.0 - log_k -984.2221 - -delta_h +203.690 kcal/mol - -analytic -3.2602e+002 -2.4822e-002 -6.7352e+004 1.1523e+002 -1.0509e+003 -# -Range: 0-300 - -# 2-Hydroxyheptanoate, C7H13O3- - + 3.5000 CH3COOH = C7H13O3- + 2.0000 O2 + 1.0000 H+ - -llnl_gamma 4.0 - log_k -3.7383 - -delta_h +186.900 kcal/mol - -analytic -2.0491e+002 -2.6664e-002 -3.9557e+004 7.2979e+001 -6.1720e+002 -# -Range: 0-300 - -# 2-Hydroxyheptanoic, C7H14O3 - + 3.5000 CH3COOH = C7H14O3 + 2.0000 O2 - -llnl_gamma 3.0 - log_k -658.2107 - -delta_h +186.680 kcal/mol - -analytic -1.9142e+002 -1.4836e-002 -3.9307e+004 6.7281e+001 -6.1330e+002 -# -Range: 0-300 - -# 2-Hydroxyhexanoate, C6H11O3- - + 3.0000 CH3COOH = C6H11O3- + 1.5000 O2 + 1.0000 H+ - -llnl_gamma 4.0 - log_k -3.7384 - -delta_h +181.240 kcal/mol - -analytic -1.7865e+002 -2.8722e-002 -2.9711e+004 6.4493e+001 -4.6357e+002 -# -Range: 0-300 - -# 2-Hydroxyhexanoic, C6H12O3 - + 3.0000 CH3COOH = C6H12O3 + 1.5000 O2 - -llnl_gamma 3.0 - log_k -549.5329 - -delta_h +181.010 kcal/mol - -analytic 4.5831e+000 5.4145e-003 -3.9948e+004 -1.4677e+000 6.9991e+005 -# -Range: 0-300 - -# 2-Hydroxynonanoate, C9H17O3- - + 4.5000 CH3COOH = C9H17O3- + 3.0000 O2 + 1.0000 H+ - -llnl_gamma 4.0 - log_k -3.7383 - -delta_h +198.250 kcal/mol - -analytic -2.5572e+002 -2.2155e-002 -5.9298e+004 8.9284e+001 -9.2521e+002 -# -Range: 0-300 - -# 2-Hydroxynonanoic, C9H18O3 - + 4.5000 CH3COOH = C9H18O3 + 3.0000 O2 - -llnl_gamma 3.0 - log_k -875.5516 - -delta_h +198.020 kcal/mol - -analytic -1.1226e+002 -3.7272e-003 -6.9576e+004 4.0711e+001 8.3790e+005 -# -Range: 0-300 - -# 2-Hydroxyoctanoate, C8H15O3- - + 4.0000 CH3COOH = C8H15O3- + 2.5000 O2 + 1.0000 H+ - -llnl_gamma 4.0 - log_k -3.7383 - -delta_h +192.570 kcal/mol - -analytic 6.7477e+001 1.2723e-002 -6.7802e+004 -2.4249e+001 1.1992e+006 -# -Range: 0-300 - -# 2-Hydroxyoctanoic, C8H16O3 - + 4.0000 CH3COOH = C8H16O3 + 2.5000 O2 - -llnl_gamma 3.0 - log_k -766.8885 - -delta_h +192.350 kcal/mol - -analytic 1.8003e+002 3.4449e-002 -7.4099e+004 -6.4322e+001 1.6435e+006 -# -Range: 0-300 - -# 2-Hydroxypentanoate, C5H9O3- - + 1.0000 C4H9COOH + 0.5000 O2 = C5H9O3- + 1.0000 H+ - -llnl_gamma 4.0 - log_k -3.5918 - -delta_h +175.770 kcal/mol - -analytic -3.4964e+001 -2.4619e-002 8.6213e+003 1.4743e+001 1.3454e+002 -# -Range: 0-300 - -# 2-Hydroxypentanoic, C5H10O3 - + 1.0000 C4H9COOH + 0.5000 O2 = C5H10O3 - -llnl_gamma 3.0 - log_k -440.8552 - -delta_h +175.340 kcal/mol - -analytic -4.8323e+001 -1.0534e-002 1.1616e+004 1.6913e+001 -2.3478e+005 -# -Range: 0-300 - -# 2-Octanone, C8H16O -# + 8.0000 CH3COCH3 = C8H16O + 2.5000 O2 -# does not balance -# -llnl_gamma 3.0 -# log_k -2505.4468 -# -delta_h +90.560 kcal/mol -# -analytic 3.9776e+002 7.5718e-002 -7.4592e+004 -1.4798e+002 2.2610e+006 -# -Range: 0-300 - -# 2-Pentanone, C5H10O -# + 5.0000 CH3COCH3 = C5H10O + 1.0000 O2 -# does not balance -# -llnl_gamma 3.0 -# log_k -1527.6549 -# -delta_h +73.460 kcal/mol -# -analytic 2.2603e+002 3.9343e-002 -3.3782e+004 -8.3253e+001 1.1722e+006 -# -Range: 0-300 - -# Acetaldehyde, CH3CHO - + 1.0000 CH3COOH = CH3CHO + 0.5000 O2 - -llnl_gamma 3.0 - log_k -188.3673 - -delta_h +50.380 kcal/mol - -analytic 2.3139e+001 9.8759e-003 -1.4924e+004 -9.4191e+000 8.0783e+004 -# -Range: 0-300 - -# Acetamide, CH3CONH2 - + 1.0000 NH3 + 1.0000 CH3COOH = CH3CONH2 + 1.0000 H2O - -llnl_gamma 3.0 - log_k +4.6947 - -delta_h +77.290 kcal/mol - -analytic 2.4852e+001 5.3426e-003 1.3023e+003 -1.0554e+001 2.0315e+001 -# -Range: 0-300 - -# CH3COCH3, CH3COCH3 - + 3.0000 HCO3- + 3.0000 H+ = CH3COCH3 + 4.0000 O2 - -llnl_gamma 3.0 - log_k -291.8554 - -delta_h +61.720 kcal/mol - -analytic -2.5990E+03 -4.4302E-01 -5.7126E+02 9.8637E+02 -1.6901E-01 -# -Range: 0-300 - -# Adipate, C6H8O4-2 - + 3.0000 CH3COOH = C6H8O4-2 + 2.0000 H+ + 1.0000 H2O + 0.5000 O2 - -llnl_gamma 4.0 - log_k -9.8223 - -delta_h +227.780 kcal/mol - -analytic -1.6044e+002 -7.4583e-002 -9.1669e+003 6.5454e+001 -1.4299e+002 -# -Range: 0-300 - -# Adipic_acid, C6H10O4 - + 3.0000 CH3COOH = C6H10O4 + 1.0000 H2O + 0.5000 O2 - -llnl_gamma 3.0 - log_k -467.5962 - -delta_h +229.750 kcal/mol - -analytic -4.7527e+001 -1.3717e-002 -1.0191e+004 1.7857e+001 -1.5900e+002 -# -Range: 0-300 - -# Alanine, C3H7NO2 - + 1.0000 NH3 + 3.0000 HCO3- + 3.0000 H+ = C3H7NO2 + 1.0000 H2O + 3.0000 O2 - -llnl_gamma 3.0 - log_k -215.2132 - -delta_h +132.130 kcal/mol - -analytic -1.8686E+03 -3.1237E-01 -5.4608E+02 7.0646E+02 -8.7774E-03 -# -Range 0-300 - -# Alanylglycine, C5H10N2O3 - + 2.5000 C2H5NO2 = C5H10N2O3 + 0.7500 O2 + 0.5000 H2O + 0.5000 NH3 - -llnl_gamma 3.0 - log_k -326.317 - -delta_h +186.110 kcal/mol - -analytic 1.4154e+001 1.2917e-002 -2.0305e+004 -5.2689e+000 6.4481e+005 -# -Range: 0-300 - -# Asparagine, C4H8N2O3 - + 2.0000 C2H5NO2 = C4H8N2O3 + 1.0000 H2O - -llnl_gamma 3.0 - log_k +5.9386 - -delta_h +186.660 kcal/mol - -analytic -1.7915e+001 8.7354e-004 2.1119e+003 6.1432e+000 1.1658e+005 -# -Range: 0-300 - -# Aspartic_acid, C4H7NO4 - + 2.0000 C2H5NO2 = C4H7NO4 + 1.0000 NH3 - -llnl_gamma 3.0 - log_k +1.1340 - -delta_h +226.370 kcal/mol - -analytic -1.6456e+001 1.7980e-003 2.4086e+002 6.0721e+000 1.0866e+005 -# -Range: 0-300 - -# Azelaic_acid, C9H16O4 - + 4.5000 CH3COOH = C9H16O4 + 2.0000 O2 + 1.0000 H2O - -llnl_gamma 3.0 - log_k -795.8139 - -delta_h +240.700 kcal/mol - -analytic 2.0346e+002 2.5843e-002 -6.2187e+004 -7.1175e+001 1.4838e+006 -# -Range: 0-300 - -# Azelate, C9H14O4-2 - + 4.5000 CH3COOH = C9H14O4-2 + 2.0000 H+ + 2.0000 O2 + 1.0000 H2O - -llnl_gamma 4.0 - log_k -9.9176 - -delta_h +241.660 kcal/mol - -analytic -2.5031e+002 -7.0995e-002 -3.9050e+004 9.5249e+001 -6.0927e+002 -# -Range: 0-300 - -# Ba(Ala)+, Ba(C3H6NO2)+ - + 1.0000 Ba+2 + 1.0000 C3H7NO2 = Ba(C3H6NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -9.3949 - -delta_h +243.703 kcal/mol - -analytic -1.9975e+001 5.8683e-003 -3.7242e+003 7.5785e+000 2.2969e+005 -# -Range: 0-300 - -# Ba(Ala)2, Ba(C3H6NO2)2 - + 2.0000 C3H7NO2 + 1.0000 Ba+2 = Ba(C3H6NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -19.3096 - -delta_h +359.051 kcal/mol - -analytic 1.0973e+002 1.7563e-002 -2.0507e+004 -3.3504e+001 1.5490e+006 -# -Range: 0-300 - -# Ba(But)+, Ba(CH3(CH2)2CO2)+ - + 1.0000 C3H7COOH + 1.0000 Ba+2 = Ba(CH3(CH2)2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.8378 - -delta_h +253.285 kcal/mol - -analytic -1.6992e+001 3.8062e-003 -1.7104e+003 5.2858e+000 3.2839e+005 -# -Range: 0-300 - -# Ba(But)2, Ba(CH3(CH2)2CO2)2 - + 2.0000 C3H7COOH + 1.0000 Ba+2 = Ba(CH3(CH2)2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -9.9857 - -delta_h +378.066 kcal/mol - -analytic -2.9726e+000 1.9119e-003 -9.5963e+003 3.7172e+000 1.3721e+006 -# -Range: 0-300 - -# Ba(For)+, Ba(CHO2)+ - + 1.0000 HCOOH + 1.0000 Ba+2 = Ba(CHO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.3727 - -delta_h +228.918 kcal/mol - -analytic 8.0004e-001 1.5487e-003 -2.7467e+002 -1.0939e+000 -4.2863e+000 -# -Range: 0-300 - -# Ba(For)2, Ba(CHO2)2 - + 2.0000 HCOOH + 1.0000 Ba+2 = Ba(CHO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.296 - -delta_h +329.933 kcal/mol - -analytic 3.4358e+001 -2.1439e-003 -4.0534e+003 -1.1596e+001 2.9161e+005 -# -Range: 0-300 - -# Ba(Gly)+, Ba(C2H4NO2)+ - + 1.0000 C2H5NO2 + 1.0000 Ba+2 = Ba(C2H4NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -8.2881 - -delta_h +235.808 kcal/mol - -analytic -4.3238e+000 8.7896e-003 -3.1933e+003 1.1733e+000 1.0974e+005 -# -Range: 0-300 - -# Ba(Gly)2, Ba(C2H4NO2)2 - + 2.0000 C2H5NO2 + 1.0000 Ba+2 = Ba(C2H4NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -17.1868 - -delta_h +343.302 kcal/mol - -analytic 3.6958e+001 8.4550e-003 -1.2694e+004 -9.4136e+000 8.1935e+005 -# -Range: 0-300 - -# Ba(Glyc)+, Ba(CH3OCO2)+ - + 1.0000 C2H4O3 + 1.0000 Ba+2 = Ba(CH3OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.8338 - -delta_h +282.924 kcal/mol - -analytic -1.6504e+001 4.4210e-004 -4.2741e+002 5.3311e+000 1.5913e+005 -# -Range: 0-300 - -# Ba(Glyc)2, Ba(CH3OCO2)2 - + 2.0000 C2H4O3 + 1.0000 Ba+2 = Ba(CH3OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.9674 - -delta_h +436.833 kcal/mol - -analytic 5.7805e+000 -1.9337e-003 -5.5632e+003 -3.9310e-001 7.5344e+005 -# -Range: 0-300 - -# Ba(Lac)+, Ba(CH3CH2OCO2)+ - + 1.0000 C3H6O3 + 1.0000 Ba+2 = Ba(CH3CH2OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.223 - -delta_h +291.416 kcal/mol - -analytic -1.3618e+001 2.4575e-003 -1.0433e+003 4.2488e+000 2.3666e+005 -# -Range: 0-300 - -# Ba(Lac)2, Ba(CH3CH2OCO2)2 - + 2.0000 C3H6O3 + 1.0000 Ba+2 = Ba(CH3CH2OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -6.6762 - -delta_h +453.654 kcal/mol - -analytic 1.1971e+001 8.0125e-004 -7.9857e+003 -1.7124e+000 1.0808e+006 -# -Range: 0-300 - -# Ba(Pent)+, Ba(CH3(CH2)3CO2)+ - + 1.0000 C4H9COOH + 1.0000 Ba+2 = Ba(CH3(CH2)3CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -5.0673 - -delta_h +259.492 kcal/mol - -analytic -3.4714e+001 4.4831e-003 -2.0568e+003 1.1920e+001 5.1000e+005 -# -Range: 0-300 - -# Ba(Pent)2, Ba(CH3(CH2)3CO2)2 - + 2.0000 C4H9COOH + 1.0000 Ba+2 = Ba(CH3(CH2)3CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -10.4241 - -delta_h +389.909 kcal/mol - -analytic -3.2583e+001 3.5113e-003 -1.2204e+004 1.6052e+001 1.9881e+006 -# -Range: 0-300 - -# Ba(Prop)+, Ba(CH3CH2CO2)+ - + 1.0000 C2H5COOH + 1.0000 Ba+2 = Ba(CH3CH2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.7462 - -delta_h +248.190 kcal/mol - -analytic -5.3032e+000 4.7638e-003 -2.1690e+003 1.1454e+000 3.1960e+005 -# -Range: 0-300 - -# Ba(Prop)2, Ba(CH3CH2CO2)2 - + 2.0000 C2H5COOH + 1.0000 Ba+2 = Ba(CH3CH2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -9.823 - -delta_h +368.336 kcal/mol - -analytic -1.3636e+001 2.7509e-004 -7.6760e+003 6.8362e+000 1.1194e+006 -# -Range: 0-300 - -# Benzene, C6H6 - + 6.0000 HCO3- + 6.0000 H+ = C6H6 + 3.0000 H2O + 7.5 O2 - -llnl_gamma 3.0 - log_k -537.502 - -delta_h -12.23 kcal/mol - -analytic -4.7749E+03 -8.0212E-01 -6.4755E+02 1.8097E+03 -7.4941E-01 -# -Range: 0-300 - -# Benzoate, C7H5O2- - + 3.5000 CH3COOH = C7H5O2- + 4.0000 H2O + 1.0000 H+ + 0.5000 O2 - -llnl_gamma 6.0 - log_k -4.2001 - -delta_h +84.990 kcal/mol - -analytic -1.6676e+002 -3.8444e-002 -5.4403e+003 6.2663e+001 -8.4843e+001 -# -Range: 0-300 - -# Benzoic_acid, C7H6O2 - + 3.5000 CH3COOH = C7H6O2 + 4.0000 H2O + 0.5000 O2 - -llnl_gamma 3.0 - log_k -534.1773 - -delta_h +85.070 kcal/mol - -analytic 1.5144e+001 3.5834e-003 -1.3334e+004 -5.4195e+000 4.1964e+005 -# -Range: 0-300 - -# Butanal, CH3(CH2)2CHO - + 1.0000 C2H4 + 1.0000 CH3COOH = CH3(CH2)2CHO + 0.5000 O2 - -llnl_gamma 3.0 - log_k -406.1993 - -delta_h +61.070 kcal/mol - -analytic -1.2090e+001 -8.7356e-004 -9.4627e+003 3.4311e+000 -1.4765e+002 -# -Range: 0-300 - -# Butanoate, C3H7COO- - + 1.0000 C3H7COOH = C3H7COO- + 1.0000 H+ - -llnl_gamma 4.0 - log_k -4.8085 - -delta_h +128.630 kcal/mol - -analytic -8.2788e+001 -2.9877e-002 1.7558e+003 3.2727e+001 2.7421e+001 -# -Range: 0-300 - -# Butanoic_acid, C3H7COOH - + 4.0000 HCO3- + 4.0000 H+ = C3H7COOH + 5.0000 O2 - -llnl_gamma 3.0 - log_k -358.9446 - -delta_h +127.950 kcal/mol - -analytic -3.1892E+03 -5.4023E-01 -5.9261E+02 1.2095E+03 -3.5739E-01 -# -Range: 0-300 - -# Ca(Ala)+, Ca(C3H6NO2)+ - + 1.0000 Ca+2 + 1.0000 C3H7NO2 = Ca(C3H6NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -9.1245 - -delta_h +247.083 kcal/mol - -analytic 1.6971e+001 9.5706e-003 -6.1936e+003 -5.4079e+000 4.6397e+005 -# -Range: 0-300 - -# Ca(Ala)2, Ca(C3H6NO2)2 - + 2.0000 C3H7NO2 + 1.0000 Ca+2 = Ca(C3H6NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -18.8192 - -delta_h +364.714 kcal/mol - -analytic 2.3029e+001 8.5155e-003 -1.5061e+004 -3.5999e+000 1.3386e+006 -# -Range: 0-300 - -# Ca(But)+, Ca(CH3(CH2)2CO2)+ - + 1.0000 Ca+2 + 1.0000 C3H7COOH = Ca(CH3(CH2)2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.2976 - -delta_h +257.034 kcal/mol - -analytic -2.5048e+001 1.5166e-003 -1.4808e+003 8.3797e+000 4.0411e+005 -# -Range: 0-300 - -# Ca(But)2, Ca(CH3(CH2)2CO2)2 - + 2.0000 C3H7COOH + 1.0000 Ca+2 = Ca(CH3(CH2)2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -8.9955 - -delta_h +384.411 kcal/mol - -analytic 2.0646e+000 5.8047e-003 -9.1382e+003 5.9558e-001 1.4594e+006 -# -Range: 0-300 - -# Ca(For)+, Ca(CHO2)+ - + 1.0000 HCOOH + 1.0000 Ca+2 = Ca(CHO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.3229 - -delta_h +231.998 kcal/mol - -analytic 2.9298e+000 9.5453e-004 -6.9686e+002 -1.7506e+000 1.0103e+005 -# -Range: 0-300 - -# Ca(For)2, Ca(CHO2)2 - + 2.0000 HCOOH + 1.0000 Ca+2 = Ca(CHO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.2058 - -delta_h +335.050 kcal/mol - -analytic 2.6958e+001 -7.2777e-005 -3.1911e+003 -1.0215e+001 3.4188e+005 -# -Range: 0-300 - -# Ca(Gly)+, Ca(C2H4NO2)+ - + 1.0000 C2H5NO2 + 1.0000 Ca+2 = Ca(C2H4NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -8.4281 - -delta_h +238.629 kcal/mol - -analytic 9.6784e+000 9.2419e-003 -4.5102e+003 -3.5460e+000 2.7110e+005 -# -Range: 0-300 - -# Ca(Gly)2, Ca(C2H4NO2)2 - + 2.0000 C2H5NO2 + 1.0000 Ca+2 = Ca(C2H4NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -17.4463 - -delta_h +347.942 kcal/mol - -analytic 4.7335e+001 1.2694e-002 -1.3050e+004 -1.4305e+001 9.4368e+005 -# -Range: 0-300 - -# Ca(Glyc)+, Ca(CH3OCO2)+ - + 1.0000 C2H4O3 + 1.0000 Ca+2 = Ca(CH3OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.1836 - -delta_h +285.318 kcal/mol - -analytic -6.6096e+000 1.5353e-003 -1.1777e+003 2.0325e+000 2.5764e+005 -# -Range: 0-300 - -# Ca(Glyc)2, Ca(CH3OCO2)2 - + 2.0000 C2H4O3 + 1.0000 Ca+2 = Ca(CH3OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -4.777 - -delta_h +441.481 kcal/mol - -analytic 1.5520e+001 2.3781e-003 -5.6732e+003 -4.6723e+000 8.5347e+005 -# -Range: 0-300 - -# Ca(Lac)+, Ca(CH3CH2OCO2)+ - + 1.0000 C3H6O3 + 1.0000 Ca+2 = Ca(CH3CH2OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.4431 - -delta_h +294.436 kcal/mol - -analytic -1.3975e+001 1.7379e-003 -1.2135e+003 4.6597e+000 3.1702e+005 -# -Range: 0-300 - -# Ca(Lac)2, Ca(CH3CH2OCO2)2 - + 2.0000 C3H6O3 + 1.0000 Ca+2 = Ca(CH3CH2OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.2461 - -delta_h +459.217 kcal/mol - -analytic -1.6205e+001 -2.3672e-004 -5.8180e+003 7.5258e+000 1.0619e+006 -# -Range: 0-300 - -# Ca(Pent)+, Ca(CH3(CH2)3CO2)+ - + 1.0000 C4H9COOH + 1.0000 Ca+2 = Ca(CH3(CH2)3CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.5674 - -delta_h +263.187 kcal/mol - -analytic -3.1543e+001 3.4804e-003 -2.5576e+003 1.1076e+001 6.3392e+005 -# -Range: 0-300 - -# Ca(Pent)2, Ca(CH3(CH2)3CO2)2 - + 2.0000 C4H9COOH + 1.0000 Ca+2 = Ca(CH3(CH2)3CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -9.5042 - -delta_h +396.159 kcal/mol - -analytic -3.4318e+001 6.3122e-003 -1.1437e+004 1.5421e+001 2.0603e+006 -# -Range: 0-300 - -# Ca(Prop)+, Ca(CH3CH2CO2)+ - + 1.0000 C2H5COOH + 1.0000 Ca+2 = Ca(CH3CH2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.2163 - -delta_h +251.925 kcal/mol - -analytic -1.1303e+001 2.9020e-003 -2.0209e+003 3.4533e+000 3.9745e+005 -# -Range: 0-300 - -# Ca(Prop)2, Ca(CH3CH2CO2)2 - + 2.0000 C2H5COOH + 1.0000 Ca+2 = Ca(CH3CH2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -8.8533 - -delta_h +374.653 kcal/mol - -analytic -2.1746e+001 2.3077e-003 -6.4906e+003 8.4496e+000 1.1644e+006 -# -Range: 0-300 - -# Cd(Ala)+, Cd(C3H6NO2)+ - + 1.0000 Cd+2 + 1.0000 C3H7NO2 = Cd(C3H6NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -5.3348 - -delta_h +141.016 kcal/mol - -analytic -1.0583e+001 3.9676e-003 -4.0210e+003 5.0485e+000 4.5101e+005 -# -Range: 0-300 - -# Cd(Ala)2, Cd(C3H6NO2)2 - + 2.0000 C3H7NO2 + 1.0000 Cd+2 = Cd(C3H6NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -11.8894 - -delta_h +263.420 kcal/mol - -analytic 2.5164e+001 8.5032e-003 -1.3671e+004 -4.0957e+000 1.4600e+006 -# -Range: 0-300 - -# Cd(But)+, Cd(CH3(CH2)2CO2)+ - + 1.0000 Cd+2 + 1.0000 C3H7COOH = Cd(CH3(CH2)2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.2875 - -delta_h +147.174 kcal/mol - -analytic -2.4575e+001 -8.5197e-006 -1.6709e+003 8.7040e+000 4.7765e+005 -# -Range: 0-300 - -# Cd(But)2, Cd(CH3(CH2)2CO2)2 - + 2.0000 C3H7COOH + 1.0000 Cd+2 = Cd(CH3(CH2)2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -6.976 - -delta_h +276.419 kcal/mol - -analytic -5.3701e+000 4.5291e-003 -8.6471e+003 3.5125e+000 1.5458e+006 -# -Range: 0-300 - -# Cd(For)+, Cd(CHO2)+ - + 1.0000 HCOOH + 1.0000 Cd+2 = Cd(CHO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.9131 - -delta_h +121.320 kcal/mol - -analytic -5.5574e-001 -1.0359e-003 -8.1506e+002 -3.4199e-002 1.5786e+005 -# -Range: 0-300 - -# Cd(For)2, Cd(CHO2)2 - + 2.0000 HCOOH + 1.0000 Cd+2 = Cd(CHO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -3.6658 - -delta_h +226.403 kcal/mol - -analytic 2.2826e+000 -3.7353e-003 -1.8618e+003 -1.1085e+000 3.7009e+005 -# -Range: 0-300 - -# Cd(Gly)+, Cd(C2H4NO2)+ - + 1.0000 C2H5NO2 + 1.0000 Cd+2 = Cd(C2H4NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -5.0885 - -delta_h +132.088 kcal/mol - -analytic -1.0697e+001 4.7244e-003 -2.8241e+003 4.2651e+000 2.7816e+005 -# -Range: 0-300 - -# Cd(Gly)2, Cd(C2H4NO2)2 - + 2.0000 C2H5NO2 + 1.0000 Cd+2 = Cd(C2H4NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -11.1564 - -delta_h +246.607 kcal/mol - -analytic 1.7236e+001 8.4272e-003 -9.8265e+003 -3.4936e+000 9.5253e+005 -# -Range: 0-300 - -# Cd(Glyc)+, Cd(CH3OCO2)+ - + 1.0000 C2H4O3 + 1.0000 Cd+2 = Cd(CH3OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.9637 - -delta_h +174.381 kcal/mol - -analytic -2.7570e+000 5.5464e-004 -1.7718e+003 1.1165e+000 3.3942e+005 -# -Range: 0-300 - -# Cd(Glyc)2, Cd(CH3OCO2)2 - + 2.0000 C2H4O3 + 1.0000 Cd+2 = Cd(CH3OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -4.3775 - -delta_h +331.279 kcal/mol - -analytic 1.7413e+001 2.4215e-003 -6.1858e+003 -5.1146e+000 9.6988e+005 -# -Range: 0-300 - -# Cd(Lac)+, Cd(CH3CH2OCO2)+ - + 1.0000 C3H6O3 + 1.0000 Cd+2 = Cd(CH3CH2OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.1631 - -delta_h +183.519 kcal/mol - -analytic -1.3237e+001 2.9922e-004 -1.6309e+003 4.8863e+000 3.8920e+005 -# -Range: 0-300 - -# Cd(Lac)2, Cd(CH3CH2OCO2)2 - + 2.0000 C3H6O3 + 1.0000 Cd+2 = Cd(CH3CH2OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -4.736 - -delta_h +349.085 kcal/mol - -analytic -1.7558e+001 -6.8972e-004 -6.1408e+003 8.2844e+000 1.1691e+006 -# -Range: 0-300 - -# Cd(Pent)+, Cd(CH3(CH2)3CO2)+ - + 1.0000 C4H9COOH + 1.0000 Cd+2 = Cd(CH3(CH2)3CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.237 - -delta_h +153.764 kcal/mol - -analytic -1.4232e+001 4.3507e-003 -3.5842e+003 5.3294e+000 7.6047e+005 -# -Range: 0-300 - -# Cd(Pent)2, Cd(CH3(CH2)3CO2)2 - + 2.0000 C4H9COOH + 1.0000 Cd+2 = Cd(CH3(CH2)3CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -7.0742 - -delta_h +288.726 kcal/mol - -analytic -3.1302e+001 6.5168e-003 -1.1405e+004 1.4573e+001 2.1801e+006 -# -Range: 0-300 - -# Cd(Prop)+, Cd(CH3CH2CO2)+ - + 1.0000 C2H5COOH + 1.0000 Cd+2 = Cd(CH3CH2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.0068 - -delta_h +142.338 kcal/mol - -analytic -1.1700e+001 1.3228e-003 -2.0826e+003 4.0674e+000 4.6555e+005 -# -Range: 0-300 - -# Cd(Prop)2, Cd(CH3CH2CO2)2 - + 2.0000 C2H5COOH + 1.0000 Cd+2 = Cd(CH3CH2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -6.5531 - -delta_h +267.043 kcal/mol - -analytic -2.7887e+001 1.1740e-003 -6.0022e+003 1.0916e+001 1.2569e+006 -# -Range: 0-300 - -# Co(Ala)+, Co(C3H6NO2)+ - + 1.0000 Co+2 + 1.0000 C3H7NO2 = Co(C3H6NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -5.6449 - -delta_h +136.245 kcal/mol - -analytic -6.6326e+000 4.2270e-003 -4.1512e+003 3.5761e+000 4.2801e+005 -# -Range: 0-300 - -# Co(Ala)2, Co(C3H6NO2)2 - + 2.0000 C3H7NO2 + 1.0000 Co+2 = Co(C3H6NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -12.3196 - -delta_h +259.272 kcal/mol - -analytic 3.7901e+001 1.0752e-002 -1.3519e+004 -9.4658e+000 1.3658e+006 -# -Range: 0-300 - -# Co(But)+, Co(CH3(CH2)2CO2)+ - + 1.0000 Co+2 + 1.0000 C3H7COOH = Co(CH3(CH2)2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.0977 - -delta_h +144.234 kcal/mol - -analytic -1.2926e+001 1.1374e-003 -1.9544e+003 4.2567e+000 4.9139e+005 -# -Range: 0-300 - -# Co(But)2, Co(CH3(CH2)2CO2)2 - + 2.0000 C3H7COOH + 1.0000 Co+2 = Co(CH3(CH2)2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -6.806 - -delta_h +274.655 kcal/mol - -analytic -1.7789e+001 3.3292e-003 -6.6509e+003 6.8084e+000 1.3765e+006 -# -Range: 0-300 - -# Co(For)+, Co(CHO2)+ - + 1.0000 HCOOH + 1.0000 Co+2 = Co(CHO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.8934 - -delta_h +118.148 kcal/mol - -analytic 3.4604e+000 -7.0163e-004 -6.4686e+002 -1.8241e+000 1.3725e+005 -# -Range: 0-300 - -# Co(For)2, Co(CHO2)2 - + 2.0000 HCOOH + 1.0000 Co+2 = Co(CHO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -4.4259 - -delta_h +223.371 kcal/mol - -analytic 4.6480e+000 -2.8123e-003 -9.5823e+002 -3.1486e+000 2.4710e+005 -# -Range: 0-300 - -# Co(Gly)+, Co(C2H4NO2)+ - + 1.0000 C2H5NO2 + 1.0000 Co+2 = Co(C2H4NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.7081 - -delta_h +129.082 kcal/mol - -analytic -6.1033e+000 4.7861e-003 -2.7304e+003 2.4628e+000 2.7041e+005 -# -Range: 0-300 - -# Co(Gly)2, Co(C2H4NO2)2 - + 2.0000 C2H5NO2 + 1.0000 Co+2 = Co(C2H4NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -10.4666 - -delta_h +243.427 kcal/mol - -analytic 3.7958e+001 1.1767e-002 -9.8791e+003 -1.1599e+001 8.8179e+005 -# -Range: 0-300 - -# Co(Glyc)+, Co(CH3OCO2)+ - + 1.0000 C2H4O3 + 1.0000 Co+2 = Co(CH3OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.8538 - -delta_h +171.331 kcal/mol - -analytic -5.3556e+000 -1.8875e-004 -1.2450e+003 1.7558e+000 3.0214e+005 -# -Range: 0-300 - -# Co(Glyc)2, Co(CH3OCO2)2 - + 2.0000 C2H4O3 + 1.0000 Co+2 = Co(CH3OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -4.1774 - -delta_h +329.556 kcal/mol - -analytic 2.1760e+000 8.7672e-004 -4.0049e+003 -8.2381e-001 7.8900e+005 -# -Range: 0-300 - -# Co(Lac)+, Co(CH3CH2OCO2)+ - + 1.0000 C3H6O3 + 1.0000 Co+2 = Co(CH3CH2OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.5032 - -delta_h +179.856 kcal/mol - -analytic -8.0185e+000 4.8796e-004 -1.7264e+003 2.7704e+000 3.8387e+005 -# -Range: 0-300 - -# Co(Lac)2, Co(CH3CH2OCO2)2 - + 2.0000 C3H6O3 + 1.0000 Co+2 = Co(CH3CH2OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.2359 - -delta_h +346.408 kcal/mol - -analytic 2.9324e+000 2.8527e-003 -6.1528e+003 -3.0383e-001 1.1020e+006 -# -Range: 0-300 - -# Co(Pent)+, Co(CH3(CH2)3CO2)+ - + 1.0000 C4H9COOH + 1.0000 Co+2 = Co(CH3(CH2)3CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.1571 - -delta_h +150.673 kcal/mol - -analytic -2.2797e+001 2.4832e-003 -2.8121e+003 8.2127e+000 7.1396e+005 -# -Range: 0-300 - -# Co(Pent)2, Co(CH3(CH2)3CO2)2 - + 2.0000 C4H9COOH + 1.0000 Co+2 = Co(CH3(CH2)3CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -6.924 - -delta_h +286.935 kcal/mol - -analytic -3.2956e+001 6.8817e-003 -1.0002e+004 1.3976e+001 2.0436e+006 -# -Range: 0-300 - -# Co(Prop)+, Co(CH3CH2CO2)+ - + 1.0000 C2H5COOH + 1.0000 Co+2 = Co(CH3CH2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.5866 - -delta_h +138.347 kcal/mol - -analytic -5.0563e+000 1.9295e-003 -2.2644e+003 1.3628e+000 4.5635e+005 -# -Range: 0-300 - -# Co(Prop)2, Co(CH3CH2CO2)2 - + 2.0000 C2H5COOH + 1.0000 Co+2 = Co(CH3CH2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -7.6929 - -delta_h +263.492 kcal/mol - -analytic -1.4853e+001 3.7021e-003 -5.7739e+003 4.9977e+000 1.1637e+006 -# -Range: 0-300 - -# Cu(Ala)+, Cu(C3H6NO2)+ - + 1.0000 Cu+2 + 1.0000 C3H7NO2 = Cu(C3H6NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.8545 - -delta_h +109.970 kcal/mol - -analytic -1.1698e+001 4.4099e-003 -2.4550e+003 5.1251e+000 3.6414e+005 -# -Range: 0-300 - -# Cu(Ala)2, Cu(C3H6NO2)2 - + 2.0000 C3H7NO2 + 1.0000 Cu+2 = Cu(C3H6NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.3297 - -delta_h +237.360 kcal/mol - -analytic -1.2813e+001 3.4309e-003 -8.8197e+003 9.0075e+000 1.2248e+006 -# -Range: 0-300 - -# Cu(But)+, Cu(CH3(CH2)2CO2)+ - + 1.0000 Cu+2 + 1.0000 C3H7COOH = Cu(CH3(CH2)2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.6982 - -delta_h +114.768 kcal/mol - -analytic 1.9946e+000 3.2893e-003 -2.6114e+003 -1.1028e+000 5.1836e+005 -# -Range: 0-300 - -# Cu(But)2, Cu(CH3(CH2)2CO2)2 - + 2.0000 C3H7COOH + 1.0000 Cu+2 = Cu(CH3(CH2)2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -6.0656 - -delta_h +245.176 kcal/mol - -analytic -2.8831e+001 1.5210e-003 -6.1416e+003 1.1151e+001 1.3647e+006 -# -Range: 0-300 - -# Cu(For)+, CuCHO2+ - + 1.0000 HCOOH + 1.0000 Cu+2 = CuCHO2+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.7731 - -delta_h +88.300 kcal/mol - -analytic 1.8727e+000 -1.0020e-003 -5.0154e+002 -1.1966e+000 1.1576e+005 -# -Range: 0-300 - -# Cu(For)2, Cu(CHO2)2 - + 2.0000 HCOOH + 1.0000 Cu+2 = Cu(CHO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -4.206 - -delta_h +193.183 kcal/mol - -analytic 7.4586e+000 -2.6644e-003 -1.3786e+003 -3.7935e+000 2.8017e+005 -# -Range: 0-300 - -# Cu(Gly)+, Cu(C2H4NO2)+ - + 1.0000 C2H5NO2 + 1.0000 Cu+2 = Cu(C2H4NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.208 - -delta_h +102.408 kcal/mol - -analytic -1.2098e+001 4.5923e-003 -1.3603e+003 4.7714e+000 2.0346e+005 -# -Range: 0-300 - -# Cu(Gly)2, Cu(C2H4NO2)2 - + 2.0000 C2H5NO2 + 1.0000 Cu+2 = Cu(C2H4NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -3.7266 - -delta_h +221.770 kcal/mol - -analytic -6.9393e+000 5.1196e-003 -5.7575e+003 5.0366e+000 7.6022e+005 -# -Range: 0-300 - -# Cu(Glyc)+, Cu(CH3OCO2)+ - + 1.0000 C2H4O3 + 1.0000 Cu+2 = Cu(CH3OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -0.9434 - -delta_h +142.561 kcal/mol - -analytic -8.4029e+000 -5.9451e-004 -7.5383e+002 2.8746e+000 2.7225e+005 -# -Range: 0-300 - -# Cu(Glyc)2, Cu(CH3OCO2)2 - + 2.0000 C2H4O3 + 1.0000 Cu+2 = Cu(CH3OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -3.0075 - -delta_h +300.664 kcal/mol - -analytic -9.6849e+000 -1.0687e-003 -3.3286e+003 3.8217e+000 7.7552e+005 -# -Range: 0-300 - -# Cu(Lac)+, Cu(CH3CH2OCO2)+ - + 1.0000 C3H6O3 + 1.0000 Cu+2 = Cu(CH3CH2OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.3033 - -delta_h +151.481 kcal/mol - -analytic -1.1811e+001 3.4701e-005 -1.0895e+003 4.1370e+000 3.4922e+005 -# -Range: 0-300 - -# Cu(Lac)2, Cu(CH3CH2OCO2)2 - + 2.0000 C3H6O3 + 1.0000 Cu+2 = Cu(CH3CH2OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -3.5756 - -delta_h +318.184 kcal/mol - -analytic -9.7842e+000 7.7321e-004 -5.2869e+003 4.6546e+000 1.0864e+006 -# -Range: 0-300 - -# Cu(Pent)+, Cu(CH3(CH2)3CO2)+ - + 1.0000 C4H9COOH + 1.0000 Cu+2 = Cu(CH3(CH2)3CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.7473 - -delta_h +121.221 kcal/mol - -analytic -1.5283e+001 3.6782e-003 -3.0281e+003 5.4906e+000 7.1403e+005 -# -Range: 0-300 - -# Cu(Pent)2, Cu(CH3(CH2)3CO2)2 - + 2.0000 C4H9COOH + 1.0000 Cu+2 = Cu(CH3(CH2)3CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -6.1741 - -delta_h +257.470 kcal/mol - -analytic -2.9542e+001 7.1204e-003 -1.0296e+004 1.3112e+001 2.0784e+006 -# -Range: 0-300 - -# Cu(Prop)+, Cu(CH3CH2CO2)+ - + 1.0000 C2H5COOH + 1.0000 Cu+2 = Cu(CH3CH2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.6762 - -delta_h +109.577 kcal/mol - -analytic -1.3220e+001 7.8363e-004 -1.4925e+003 4.3301e+000 4.1063e+005 -# -Range: 0-300 - -# Cu(Prop)2, Cu(CH3CH2CO2)2 - + 2.0000 C2H5COOH + 1.0000 Cu+2 = Cu(CH3CH2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -6.0326 - -delta_h +235.268 kcal/mol - -analytic -1.0718e+001 3.9487e-003 -5.8699e+003 3.9089e+000 1.2053e+006 -# -Range: 0-300 - -# Decanal, CH3(CH2)8CHO - + 4.0000 C2H4 + 1.0000 CH3COOH = CH3(CH2)8CHO + 0.5000 O2 - -llnl_gamma 3.0 - log_k -1058.134 - -delta_h +95.290 kcal/mol - -analytic -7.6767e+001 -2.9579e-002 4.2940e+003 2.8063e+001 6.7027e+001 -# -Range: 0-300 - -# Decanoate, C10H19O2- - + 5.0000 CH3COOH = C10H19O2- + 4.0000 O2 + 1.0000 H+ - -llnl_gamma 4.0 - log_k -4.9185 - -delta_h +162.700 kcal/mol - -analytic -3.1511e+002 -2.1029e-002 -7.6356e+004 1.0982e+002 -1.1914e+003 -# -Range: 0-300 - -# Decanoic_acid, C10H20O2 - + 5.0000 CH3COOH = C10H20O2 + 4.0000 O2 - -llnl_gamma 3.0 - log_k -1010.8207 - -delta_h +162.200 kcal/mol - -analytic 1.9927e+002 4.5966e-002 -1.0812e+005 -7.0739e+001 2.1239e+006 -# -Range: 0-300 - -# Diglycine, C4H8N2O3 - + 2.0000 C2H5NO2 = C4H8N2O3 + 1.0000 H2O - -llnl_gamma 3.0 - log_k -2.5863 - -delta_h +175.640 kcal/mol - -analytic -9.6588e+000 2.9406e-003 -1.1504e+003 3.1397e+000 2.0330e+005 -# -Range: 0-300 - -# Diketopiperazine, C4H6N2O2 - + 2.0000 C2H5NO2 = C4H6N2O2 + 2.0000 H2O - -llnl_gamma 3.0 - log_k -4.7063 - -delta_h +99.300 kcal/mol - -analytic 3.4352e+000 4.6987e-003 -3.2032e+003 -4.8114e-001 2.1265e+005 -# -Range: 0-300 - -# Dodecanoate, C12H23O2- - + 6.0000 CH3COOH = C12H23O2- + 5.0000 O2 + 1.0000 H+ - -llnl_gamma 4.0 - log_k -4.9185 - -delta_h -174.04 kcal/mol - -analytic 5.7006e+002 1.0646e-001 -1.5130e+005 -2.0765e+002 3.4121e+006 -# -Range: 0-300 - -# Dodecanoic_acid, C12H24O2 - + 6.0000 CH3COOH = C12H24O2 + 5.0000 O2 - -llnl_gamma 3.0 - log_k -1228.1689 - -delta_h +173.540 kcal/mol - -analytic 6.5537e+002 1.1671e-001 -1.5726e+005 -2.3542e+002 3.8794e+006 -# -Range: 0-300 - -# Ethanamine, C2H5NH2 - + 1.0000 NH3 + 2.0000 HCO3- + 2.0000 H+ = C2H5NH2 + 3.0000 O2 - -llnl_gamma 3.0 - log_k -223.647 - -delta_h +23.830 kcal/mol - -analytic -1.9599E+03 -3.3677E-01 -5.4980E+02 7.4290E+02 -4.9475E-02 -# -Range: 0-300 - -# Ethane, C2H6 - + 1.0000 H2O + 2.0000 HCO3- + 2.0000 H+ = C2H6 + 3.5000 O2 - -llnl_gamma 3.0 - log_k -254.5034 - -delta_h +24.650 kcal/mol - -analytic -2.2475E+03 -3.8473E-01 -5.6009E+02 8.5243E+02 -1.2340E-01 -# -Range: 0-300 - -# Ethanol, C2H5OH - + 1.0000 H2O + 2.0000 HCO3- + 2.0000 H+ = C2H5OH + 3.0000 O2 - -llnl_gamma 3.0 - log_k -224.1415 - -delta_h +68.650 kcal/mol - -analytic -1.9805E+03 -3.3932E-01 -5.5095E+02 7.5133E+02 -5.5268E-02 -# -Range: 0-300 - -# Ethyne, C2H2 - + 2.0000 HCO3- + 2.0000 H+ = C2H2 + 1.0000 H2O + 2.5000 O2 - -llnl_gamma 3.0 - log_k -209.3843 - -delta_h -50.7 kcal/mol - -analytic -1.8747E+03 -3.1966E-01 -5.4744E+02 7.1215E+02 -3.1389E-02 -# -Range: 0-300 - -# Ethylacetate, CH3COOCH2CH3 - + 1.0000 C2H4 + 1.0000 CH3COOH = CH3COOCH2CH3 - -llnl_gamma 3.0 - log_k +2.9247 - -delta_h +116.840 kcal/mol - -analytic -1.2558e+001 -3.4591e-003 2.2166e+003 3.6667e+000 3.4592e+001 -# -Range: 0-300 - -# Ethylbenzene, C6H5C2H5 -# + 4.0000 C6H6 + 3.0000 H2O = C6H5C2H5 + 1.5000 O2 -# does not balance -# -llnl_gamma 3.0 -# log_k -2256.5242 -# -delta_h +2.500 kcal/mol -# -analytic 2.7546e+002 5.0556e-002 -4.5964e+004 -1.0201e+002 8.4857e+005 -# -Range: 0-300 - -# Eu(Ala)+, Eu(C3H6NO2)+ - + 1.0000 Eu+2 + 1.0000 C3H7NO2 = Eu(C3H6NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -9.2139 - -delta_h +242.060 kcal/mol - -analytic 1.4058e+001 1.0581e-002 -6.6420e+003 -4.0654e+000 5.2699e+005 -# -Range: 0-300 - -# Eu(Ala)2, Eu(C3H6NO2)2 - + 2.0000 C3H7NO2 + 1.0000 Eu+2 = Eu(C3H6NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -18.7503 - -delta_h +358.510 kcal/mol - -analytic 1.3352e+001 7.6973e-003 -1.7130e+004 1.7787e+000 1.6606e+006 -# -Range: 0-300 - -# Eu(But)+, Eu(CH3(CH2)2CO2)+ - + 1.0000 Eu+2 + 1.0000 C3H7COOH = Eu(CH3(CH2)2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.538 - -delta_h +251.804 kcal/mol - -analytic -1.5879e+001 3.8795e-003 -2.7555e+003 5.4947e+000 5.2007e+005 -# -Range: 0-300 - -# Eu(But)+2, Eu(CH3(CH2)2CO2)+2 - + 1.0000 Eu+3 + 1.0000 C3H7COOH = Eu(CH3(CH2)2CO2)+2 + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.048 - -delta_h +276.036 kcal/mol - -analytic -9.7855e+000 1.8979e-003 -2.3175e+003 3.4425e+000 5.7272e+005 -# -Range: 0-300 - -# Eu(But)2, Eu(CH3(CH2)2CO2)2 - + 2.0000 C3H7COOH + 1.0000 Eu+2 = Eu(CH3(CH2)2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -9.5254 - -delta_h +377.392 kcal/mol - -analytic 1.1271e+001 7.7268e-003 -1.2418e+004 -8.4949e-001 1.8391e+006 -# -Range: 0-300 - -# Eu(But)2+, Eu(CH3(CH2)2CO2)2+ - + 2.0000 C3H7COOH + 1.0000 Eu+3 = Eu(CH3(CH2)2CO2)2+ + 2.0000 H+ - -llnl_gamma 3.0 - log_k -4.876 - -delta_h +405.964 kcal/mol - -analytic -3.4218e+000 7.6886e-003 -6.2895e+003 1.1718e+000 1.2875e+006 -# -Range: 0-300 - -# Eu(For)+, EuCHO2+ - + 1.0000 HCOOH + 1.0000 Eu+2 = EuCHO2+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.353 - -delta_h +227.054 kcal/mol - -analytic -3.3218e+000 9.1062e-004 -1.1082e+003 9.9294e-001 1.7476e+005 -# -Range: 0-300 - -# Eu(For)+2, EuCHO2+2 - + 1.0000 HCOOH + 1.0000 Eu+3 = EuCHO2+2 + 1.0000 H+ - -llnl_gamma 3.0 - log_k -0.9632 - -delta_h +249.786 kcal/mol - -analytic 1.3475e+000 -5.3304e-004 -7.1045e+002 -7.9702e-001 1.9639e+005 -# -Range: 0-300 - -# Eu(For)2, Eu(CHO2)2 - + 2.0000 HCOOH + 1.0000 Eu+2 = Eu(CHO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -4.7961 - -delta_h +329.314 kcal/mol - -analytic 2.0204e+001 -4.0598e-004 -5.2985e+003 -5.9131e+000 6.6991e+005 -# -Range: 0-300 - -# Eu(For)2+, Eu(CHO2)2+ - + 2.0000 HCOOH + 1.0000 Eu+3 = Eu(CHO2)2+ + 2.0000 H+ - -llnl_gamma 3.0 - log_k -2.7158 - -delta_h +354.544 kcal/mol - -analytic 4.1316e+000 -3.0069e-003 -3.8235e+002 -2.6986e+000 1.7945e+005 -# -Range: 0-300 - -# Eu(Gly)+, Eu(C2H4NO2)+ - + 1.0000 C2H5NO2 + 1.0000 Eu+2 = Eu(C2H4NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -8.1283 - -delta_h +234.136 kcal/mol - -analytic -1.3352e+001 7.3561e-003 -3.7321e+003 5.0576e+000 2.7090e+005 -# -Range: 0-300 - -# Eu(Gly)2, Eu(C2H4NO2)2 - + 2.0000 C2H5NO2 + 1.0000 Eu+2 = Eu(C2H4NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -16.5066 - -delta_h +342.929 kcal/mol - -analytic 2.6146e+001 1.0368e-002 -1.4175e+004 -4.8232e+000 1.2226e+006 -# -Range: 0-300 - -# Eu(Glyc)+, Eu(CH3OCO2)+ - + 1.0000 C2H4O3 + 1.0000 Eu+2 = Eu(CH3OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.5333 - -delta_h +279.938 kcal/mol - -analytic -1.1341e+001 1.8436e-003 -1.7310e+003 4.1823e+000 3.3141e+005 -# -Range: 0-300 - -# Eu(Glyc)2, Eu(CH3OCO2)2 - + 2.0000 C2H4O3 + 1.0000 Eu+2 = Eu(CH3OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.757 - -delta_h +433.849 kcal/mol - -analytic 2.6027e+000 1.1080e-003 -7.8729e+003 1.8735e+000 1.1647e+006 -# -Range: 0-300 - -# Eu(Lac)+, Eu(CH3CH2OCO2)+ - + 1.0000 C3H6O3 + 1.0000 Eu+2 = Eu(CH3CH2OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.9328 - -delta_h +288.803 kcal/mol - -analytic -6.8714e+000 3.8415e-003 -2.4462e+003 2.5210e+000 4.2462e+005 -# -Range: 0-300 - -# Eu(Lac)2, Eu(CH3CH2OCO2)2 - + 2.0000 C3H6O3 + 1.0000 Eu+2 = Eu(CH3CH2OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -6.0656 - -delta_h +451.723 kcal/mol - -analytic 1.5690e+000 2.8366e-003 -9.6953e+003 3.0359e+000 1.4716e+006 -# -Range: 0-300 - -# Eu(Pent)+, Eu(CH3(CH2)3CO2)+ - + 1.0000 C4H9COOH + 1.0000 Eu+2 = Eu(CH3(CH2)3CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.8569 - -delta_h +257.888 kcal/mol - -analytic -1.8827e+001 6.5719e-003 -3.9749e+003 6.8334e+000 7.5209e+005 -# -Range: 0-300 - -# Eu(Pent)+2, Eu(CH3(CH2)3CO2)+2 - + 1.0000 C4H9COOH + 1.0000 Eu+3 = Eu(CH3(CH2)3CO2)+2 + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.0773 - -delta_h +282.516 kcal/mol - -analytic -3.0633e+001 1.5481e-003 -2.5917e+003 1.1399e+001 7.6469e+005 -# -Range: 0-300 - -# Eu(Pent)2+, Eu(CH3(CH2)3CO2)2+ - + 2.0000 C4H9COOH + 1.0000 Eu+3 = Eu(CH3(CH2)3CO2)2+ + 2.0000 H+ - -llnl_gamma 3.0 - log_k -4.9441 - -delta_h +418.206 kcal/mol - -analytic -3.7682e+001 1.0658e-002 -8.0528e+003 1.4565e+001 1.8292e+006 -# -Range: 0-300 - -# Eu(Prop)+, Eu(CH3CH2CO2)+ - + 1.0000 C2H5COOH + 1.0000 Eu+2 = Eu(CH3CH2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.3262 - -delta_h +246.872 kcal/mol - -analytic -1.9603e+001 2.7407e-003 -2.2921e+003 6.8757e+000 4.5820e+005 -# -Range: 0-300 - -# Eu(Prop)+2, Eu(CH3CH2CO2)+2 - + 1.0000 C2H5COOH + 1.0000 Eu+3 = Eu(CH3CH2CO2)+2 + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.0363 - -delta_h +270.831 kcal/mol - -analytic -1.0272e+001 1.5651e-003 -1.9970e+003 3.5396e+000 5.0897e+005 -# -Range: 0-300 - -# Eu(Prop)2, Eu(CH3CH2CO2)2 - + 2.0000 C2H5COOH + 1.0000 Eu+2 = Eu(CH3CH2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -9.3927 - -delta_h +367.621 kcal/mol - -analytic 4.1333e-001 5.9591e-003 -1.0532e+004 2.3781e+000 1.5907e+006 -# -Range: 0-300 - -# Eu(Prop)2+, Eu(CH3CH2CO2)2+ - + 2.0000 C2H5COOH + 1.0000 Eu+3 = Eu(CH3CH2CO2)2+ + 2.0000 H+ - -llnl_gamma 3.0 - log_k -4.8628 - -delta_h +396.115 kcal/mol - -analytic -1.7270e+001 4.2004e-003 -4.5560e+003 5.8571e+000 1.0648e+006 -# -Range: 0-300 - -# Fe(Ala)+, Fe(C3H6NO2)+ - + 1.0000 Fe+2 + 1.0000 C3H7NO2 = Fe(C3H6NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -5.4374 - -delta_h +145.225 kcal/mol - -analytic -6.8881e-001 4.8406e-003 -4.2771e+003 1.2355e+000 4.5422e+005 -# -Range: 0-300 - -# Fe(Ala)2, Fe(C3H6NO2)2 - + 2.0000 C3H7NO2 + 1.0000 Fe+2 = Fe(C3H6NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -12.0822 - -delta_h +268.535 kcal/mol - -analytic 1.0817e+001 7.0057e-003 -1.1636e+004 -9.2499e-002 1.2704e+006 -# -Range: 0-300 - -# Fe(But)+, Fe(CH3(CH2)2CO2)+ - + 1.0000 Fe+2 + 1.0000 C3H7COOH = Fe(CH3(CH2)2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.2003 - -delta_h +151.642 kcal/mol - -analytic -1.1468e+001 1.5002e-003 -2.0030e+003 3.6750e+000 4.8551e+005 -# -Range: 0-300 - -# Fe(But)2, Fe(CH3(CH2)2CO2)2 - + 2.0000 C3H7COOH + 1.0000 Fe+2 = Fe(CH3(CH2)2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -6.998 - -delta_h +281.765 kcal/mol - -analytic -2.8364e+001 1.7011e-003 -6.1151e+003 1.0670e+001 1.3334e+006 -# -Range: 0-300 - -# Fe(For)+, FeCHO2+ - + 1.0000 HCOOH + 1.0000 Fe+2 = FeCHO2+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.9256 - -delta_h +125.651 kcal/mol - -analytic -4.2844e-001 -1.1907e-003 -4.0278e+002 -4.4791e-001 1.1757e+005 -# -Range: 0-300 - -# Fe(For)2, Fe(CHO2)2 - + 2.0000 HCOOH + 1.0000 Fe+2 = Fe(CHO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -4.4889 - -delta_h +230.658 kcal/mol - -analytic 2.6286e+000 -3.2750e-003 -8.7717e+002 -2.3516e+000 2.3378e+005 -# -Range: 0-300 - -# Fe(Gly)+, Fe(C2H4NO2)+ - + 1.0000 C2H5NO2 + 1.0000 Fe+2 = Fe(C2H4NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -5.4609 - -delta_h +134.682 kcal/mol - -analytic -1.5456e+001 3.9367e-003 -2.4338e+003 5.8876e+000 2.1566e+005 -# -Range: 0-300 - -# Fe(Gly)2, Fe(C2H4NO2)2 - + 2.0000 C2H5NO2 + 1.0000 Fe+2 = Fe(C2H4NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -12.0191 - -delta_h +248.527 kcal/mol - -analytic -4.9791e+000 5.5006e-003 -7.9837e+003 3.9747e+000 7.3594e+005 -# -Range: 0-300 - -# Fe(Glyc)+, Fe(CH3OCO2)+ - + 1.0000 C2H4O3 + 1.0000 Fe+2 = Fe(CH3OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.6566 - -delta_h +179.149 kcal/mol - -analytic -1.1315e+001 -1.3546e-003 -9.1265e+002 4.0008e+000 2.8737e+005 -# -Range: 0-300 - -# Fe(Glyc)2, Fe(CH3OCO2)2 - + 2.0000 C2H4O3 + 1.0000 Fe+2 = Fe(CH3OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -3.8197 - -delta_h +337.416 kcal/mol - -analytic -2.4214e+001 -3.9432e-003 -2.6649e+003 9.0425e+000 7.2466e+005 -# -Range: 0-300 - -# Fe(Lac)+, Fe(CH3CH2OCO2)+ - + 1.0000 C3H6O3 + 1.0000 Fe+2 = Fe(CH3CH2OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.7453 - -delta_h +188.437 kcal/mol - -analytic -1.4649e+001 -2.7787e-004 -1.0617e+003 5.0960e+000 3.5122e+005 -# -Range: 0-300 - -# Fe(Lac)2, Fe(CH3CH2OCO2)2 - + 2.0000 C3H6O3 + 1.0000 Fe+2 = Fe(CH3CH2OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -3.9788 - -delta_h +355.495 kcal/mol - -analytic -1.6235e+001 -4.1634e-005 -4.7223e+003 6.6708e+000 1.0336e+006 -# -Range: 0-300 - -# Fe(Pent)+, Fe(CH3(CH2)3CO2)+ - + 1.0000 C4H9COOH + 1.0000 Fe+2 = Fe(CH3(CH2)3CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.2802 - -delta_h +158.054 kcal/mol - -analytic -2.6685e+001 2.0954e-003 -2.5680e+003 9.5548e+000 6.9089e+005 -# -Range: 0-300 - -# Fe(Pent)2, Fe(CH3(CH2)3CO2)2 - + 2.0000 C4H9COOH + 1.0000 Fe+2 = Fe(CH3(CH2)3CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -7.1571 - -delta_h +293.990 kcal/mol - -analytic -4.2465e+001 5.3731e-003 -9.5476e+003 1.7464e+001 2.0055e+006 -# -Range: 0-300 - -# Fe(Prop)+, Fe(CH3CH2CO2)+ - + 1.0000 C2H5COOH + 1.0000 Fe+2 = Fe(CH3CH2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.289 - -delta_h +146.301 kcal/mol - -analytic -7.3746e+000 1.6930e-003 -2.0030e+003 2.1641e+000 4.4097e+005 -# -Range: 0-300 - -# Fe(Prop)2, Fe(CH3CH2CO2)2 - + 2.0000 C2H5COOH + 1.0000 Fe+2 = Fe(CH3CH2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -7.1556 - -delta_h +271.598 kcal/mol - -analytic -1.9694e+001 2.8321e-003 -5.3596e+003 6.8142e+000 1.1417e+006 -# -Range: 0-300 - -# Formaldehyde, HCHO - + 1.0000 CH3COOH = HCHO + 0.5000 C2H4 + 0.5000 O2 - -llnl_gamma 3.0 - log_k -86.5725 - -delta_h +33.890 kcal/mol - -analytic 1.3515e+002 2.8915e-002 -2.5168e+004 -4.9725e+001 4.2808e+005 -# -Range: 0-300 - -# Formate, HCOO- - + 1.0000 HCOOH = HCOO- + 1.0000 H+ - -llnl_gamma 3.5 - log_k -3.753 - -delta_h +101.680 kcal/mol - -analytic -9.4187e+001 -3.4616e-002 1.8918e+003 3.8145e+001 2.9547e+001 -# -Range: 0-300 - -# Formic_acid, HCOOH - HCO3- + H+ 1.0000 = HCOOH + 0.5O2 - -llnl_gamma 3.0 - log_k -39.0524 - -delta_h +101.680 kcal/mol - -analytic -3.4508E+02 -4.9133E-02 -4.9396E+02 1.3024E+02 3.5416E-01 -# -Range: 0-300 - -# Gd(But)+2, Gd(CH3(CH2)2CO2)+2 - + 1.0000 Gd+3 + 1.0000 C3H7COOH = Gd(CH3(CH2)2CO2)+2 + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.1778 - -delta_h +294.884 kcal/mol - -analytic -9.4460e+000 2.4870e-003 -2.3699e+003 3.2918e+000 5.6419e+005 -# -Range: 0-300 - -# Gd(But)2+, Gd(CH3(CH2)2CO2)2+ - + 2.0000 C3H7COOH + 1.0000 Gd+3 = Gd(CH3(CH2)2CO2)2+ + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.1157 - -delta_h +424.078 kcal/mol - -analytic -1.4589e+001 7.2722e-003 -5.7356e+003 5.1448e+000 1.2310e+006 -# -Range: 0-300 - -# Gd(For)+2, GdCHO2+2 - + 1.0000 Gd+3 + 1.0000 HCOOH = GdCHO2+2 + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.0929 - -delta_h +268.634 kcal/mol - -analytic -6.8541e-001 -3.3966e-004 -6.4856e+002 -7.2227e-002 1.8259e+005 -# -Range: 0-300 - -# Gd(For)2+, Gd(CHO2)2+ - + 2.0000 HCOOH + 1.0000 Gd+3 = Gd(CHO2)2+ + 2.0000 H+ - -llnl_gamma 3.0 - log_k -2.9562 - -delta_h +372.659 kcal/mol - -analytic -3.5152e+000 -3.2979e-003 -1.3266e+002 1.3417e-001 1.4806e+005 -# -Range: 0-300 - -# Gd(Pent)+2, Gd(CH3(CH2)3CO2)+2 - + 1.0000 C4H9COOH + 1.0000 Gd+3 = Gd(CH3(CH2)3CO2)+2 + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.2071 - -delta_h +301.364 kcal/mol - -analytic -2.8290e+001 2.4126e-003 -2.7617e+003 1.0531e+001 7.6352e+005 -# -Range: 0-300 - -# Gd(Pent)2+, Gd(CH3(CH2)3CO2)2+ - + 2.0000 C4H9COOH + 1.0000 Gd+3 = Gd(CH3(CH2)3CO2)2+ + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.1846 - -delta_h +436.320 kcal/mol - -analytic -5.3965e+001 9.5419e-003 -7.2168e+003 2.0378e+001 1.7572e+006 -# -Range: 0-300 - -# Gd(Prop)+2, GdCH3CH2CO2+2 - + 1.0000 C2H5COOH + 1.0000 Gd+3 = GdCH3CH2CO2+2 + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.1763 - -delta_h +289.666 kcal/mol - -analytic -1.7869e+001 1.0366e-003 -1.6096e+003 6.2464e+000 4.7496e+005 -# -Range: 0-300 - -# Gd(Prop)2+, Gd(CH3CH2CO2)2+ - + 2.0000 C2H5COOH + 1.0000 Gd+3 = Gd(CH3CH2CO2)2+ + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.1127 - -delta_h +414.216 kcal/mol - -analytic -4.1151e+001 1.7684e-003 -3.3631e+003 1.4486e+001 9.7618e+005 -# -Range: 0-300 - -# Glutamic_acid, C5H9NO4 - + 2.5000 C2H5NO2 + 0.5000 H2O = C5H9NO4 + 1.5000 NH3 + 0.7500 O2 - -llnl_gamma 3.0 3.0 - log_k -321.9443 - -delta_h +232.000 kcal/mol - -analytic 1.3643e+002 3.2714e-002 -2.5437e+004 -4.8787e+001 7.4165e+005 -# -Range: 0-300 - -# Glutamine, C5H10N2O3 - + 2.5000 C2H5NO2 = C5H10N2O3 + 0.7500 O2 + 0.5000 H2O + 0.5000 NH3 - -llnl_gamma 3.0 - log_k +2.8622 - -delta_h +192.330 kcal/mol - -analytic 8.7755e+001 2.3462e-002 -2.1760e+004 -3.1651e+001 7.0288e+005 -# -Range: 0-300 - -# Glutarate, C5H6O4-2 - + 2.5000 CH3COOH = C5H6O4-2 + 2.0000 H+ + 1.0000 H2O - -llnl_gamma 4.0 - log_k -9.7563 - -delta_h +224.140 kcal/mol - -analytic -1.3762e+002 -7.5681e-002 1.3347e+003 5.7954e+001 2.0867e+001 -# -Range: 0-300 - -# Glutaric_acid, C5H8O4 - + 2.5000 CH3COOH = C5H8O4 + 1.0000 H2O - -llnl_gamma 3.0 - log_k -357.4964 - -delta_h +223.440 kcal/mol - -analytic -9.9184e+000 -1.0441e-002 -1.9203e+001 4.2761e+000 -2.9671e-001 -# -Range: 0-300 - -# Glycine, C2H5NO2 - + 1.0000 NH3 + 2.0000 HCO3- + 2.0000 H+ = C2H5NO2 + 1.0000 H2O + 1.5000 O2 - -llnl_gamma 3.0 - log_k -108.1715 - -delta_h +122.846 kcal/mol - -analytic -9.2863E+02 -1.5296E-01 -5.1446E+02 3.5064E+02 2.0391E-01 -# -Range: 0-300 - -# Glycolate, C2H3O3- - + 1.0000 C2H4O3 = C2H3O3- + 1.0000 H+ - -llnl_gamma 4.0 - log_k -3.8336 - -delta_h +154.700 kcal/mol - -analytic -9.9557e+001 -3.6800e-002 1.9551e+003 4.0462e+001 3.0537e+001 -# -Range: 0-300 - -# Glycolic_acid, C2H4O3 - + 2.0000 HCO3- + 2.0000 H+ = C2H4O3 + 1.5000 O2 - -llnl_gamma 3.0 - log_k -117.3507 - -delta_h +154.890 kcal/mol - -analytic -1.0189E+03 -1.6160E-01 -5.1773E+02 3.8447E+02 1.7876E-01 -# -Range: 0-300 - -# H-Adipate, C6H9O4- - + 3.0000 CH3COOH = C6H9O4- + 1.0000 H+ + 1.0000 H2O + 0.5000 O2 - -llnl_gamma 4.0 - log_k -4.4127 - -delta_h +227.130 kcal/mol - -analytic -5.8686e+001 -2.8724e-002 -1.0743e+004 2.3135e+001 -1.6761e+002 -# -Range: 0-300 - -# H-Azelate, C9H15O4- - + 4.5000 CH3COOH = C9H15O4- + 2.0000 O2 + 1.0000 H+ + 1.0000 H2O - -llnl_gamma 4.0 - log_k -4.5226 - -delta_h +240.970 kcal/mol - -analytic 2.2650e+002 2.5261e-002 -6.2618e+004 -8.1084e+001 1.3566e+006 -# -Range: 0-300 - -# H-Glutarate, C5H7O4- - + 2.5000 CH3COOH = C5H7O4- + 1.0000 H+ + 1.0000 H2O - -llnl_gamma 4.0 - log_k -4.3394 - -delta_h +223.570 kcal/mol - -analytic -4.0300e+001 -3.0858e-002 -9.3931e+001 1.7357e+001 -1.4538e+000 -# -Range: 0-300 - -# H-Malonate, C3H3O4- - + 1.5000 CH3COOH + 1.0000 O2 = C3H3O4- + 1.0000 H+ + 1.0000 H2O - -llnl_gamma 4.0 - log_k -2.8513 - -delta_h +207.850 kcal/mol - -analytic -5.6715e+000 -3.3611e-002 1.9552e+004 6.4983e+000 3.0509e+002 -# -Range: 0-300 - -# H-Oxalate, C2HO4- - + 1.5000 O2 + 1.0000 CH3COOH = C2HO4- + 1.0000 H+ + 1.0000 H2O - -llnl_gamma 4.0 - log_k -1.2703 - -delta_h +195.600 kcal/mol - -analytic 1.3266e+001 -3.3064e-002 2.8427e+004 0.0000e+000 0.0000e+000 -# -Range: 0-300 - -# H-Pimelate, C7H11O4- - + 3.5000 CH3COOH = C7H11O4- + 1.0000 H+ + 1.0000 H2O + 1.0000 O2 - -llnl_gamma 4.0 - log_k -4.486 - -delta_h +234.040 kcal/mol - -analytic -7.7415e+001 -2.6046e-002 -2.0605e+004 2.8981e+001 -3.2150e+002 -# -Range: 0-300 - -# H-Sebacate, C10H17O4- - + 5.0000 CH3COOH = C10H17O4- + 2.5000 O2 + 1.0000 H+ + 1.0000 H2O - -llnl_gamma 4.0 - log_k -4.5446 - -delta_h +246.230 kcal/mol - -analytic -1.5704e+002 -1.8900e-002 -5.1105e+004 5.4466e+001 -7.9740e+002 -# -Range: 0-300 - -# H-Suberate, C8H13O4- - + 4.0000 CH3COOH = C8H13O4- + 1.5000 O2 + 1.0000 H+ + 1.0000 H2O - -llnl_gamma 4.0 - log_k -4.508 - -delta_h +238.130 kcal/mol - -analytic -1.0933e+002 -2.4139e-002 -3.0563e+004 3.9365e+001 -4.7687e+002 -# -Range: 0-300 - -# H-Succinate, C4H5O4- - + 2.0000 CH3COOH + 0.5000 O2 = C4H5O4- + 1.0000 H+ + 1.0000 H2O - -llnl_gamma 4.0 - log_k -4.2075 - -delta_h +217.350 kcal/mol - -analytic -3.0274e+001 -3.3174e-002 1.0329e+004 1.4429e+001 1.6118e+002 -# -Range: 0-300 - -# HO2-, HO2- - + 1.0000 H2O + 0.5000 O2 = HO2- + 1.0000 H+ - -llnl_gamma 4.0 - log_k -28.3019 - -delta_h +38.320 kcal/mol - -analytic -4.1095e+001 -3.1617e-002 -7.2259e+003 1.8765e+001 -1.1274e+002 -# -Range: 0-300 - -# Heptanal, CH3(CH2)5CHO - + 2.5000 C2H4 + 1.0000 CH3COOH = CH3(CH2)5CHO + 0.5000 O2 - -llnl_gamma 3.0 - log_k -733.0243 - -delta_h +77.010 kcal/mol - -analytic -4.4470e+001 -1.5235e-002 -2.8387e+003 1.5763e+001 -4.4282e+001 -# -Range: 0-300 - -# Heptanoate, C6H13COO- - + 3.5000 CH3COOH = C6H13COO- + 2.5000 O2 + 1.0000 H+ - -llnl_gamma 4.0 - log_k -4.8928 - -delta_h +145.620 kcal/mol - -analytic -2.3984e+002 -2.7315e-002 -4.6686e+004 8.5594e+001 -7.2843e+002 -# -Range: 0-300 - -# Heptanoic_acid, C6H13COOH - + 3.5000 CH3COOH = C6H13COOH + 2.5000 O2 - -llnl_gamma 3.0 - log_k -684.8753 - -delta_h +145.080 kcal/mol - -analytic 4.8292e+002 8.0059e-002 -8.7380e+004 -1.7349e+002 2.4625e+006 -# -Range: 0-300 - -# Hexanal, CH3(CH2)4CHO - + 2.0000 C2H4 + 1.0000 CH3COOH = CH3(CH2)4CHO + 0.5000 O2 - -llnl_gamma 3.0 - log_k -623.3863 - -delta_h +72.650 kcal/mol - -analytic -3.3617e+001 -1.0435e-002 -4.8410e+003 1.1629e+001 -7.5530e+001 -# -Range: 0-300 - -# Hexanoate, C5H11COO- - + 3.0000 CH3COOH = C5H11COO- + 2.0000 O2 + 1.0000 H+ - -llnl_gamma 4.0 - log_k -4.8599 - -delta_h +139.870 kcal/mol - -analytic -2.1318e+002 -2.9283e-002 -3.6871e+004 7.6955e+001 -5.7527e+002 -# -Range: 0-300 - -# Hexanoic_acid, C5H11COOH - + 3.0000 CH3COOH = C5H11COOH + 2.0000 O2 - -llnl_gamma 3.0 - log_k -576.2928 - -delta_h +139.290 kcal/mol - -analytic 1.1076e+002 2.5510e-002 -5.4376e+004 -3.9703e+001 1.0632e+006 -# -Range: 0-300 - -# Isoleucine, C6H13NO2 - + 3.0000 C2H5NO2 + 2.0000 H2O = C6H13NO2 + 3.0000 O2 + 2.0000 NH3 - -llnl_gamma 3.0 - log_k +0.1466 - -delta_h +150.900 kcal/mol - -analytic -2.8273e+002 -1.9351e-003 -5.4209e+004 1.0027e+002 -8.4579e+002 -# -Range: 0-300 - -# K(But), K(CH3(CH2)2CO2) - + 1.0000 K+ + 1.0000 C3H7COOH = K(CH3(CH2)2CO2) + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.8078 - -delta_h +187.401 kcal/mol - -analytic 1.3634e+001 -2.1745e-003 -3.9995e+003 -3.9841e+000 4.8796e+005 -# -Range: 0-300 - -# K(But)2-, K(CH3(CH2)2CO2)2- - + 2.0000 C3H7COOH + 1.0000 K+ = K(CH3(CH2)2CO2)2- + 2.0000 H+ - -llnl_gamma 3.0 - log_k -9.9359 - -delta_h +316.310 kcal/mol - -analytic 5.5776e+001 -3.5589e-003 -1.2872e+004 -1.6024e+001 1.6171e+006 -# -Range: 0-300 - -# K(For), K(CHO2) - + 1.0000 K+ + 1.0000 HCOOH = K(CHO2) + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.7229 - -delta_h +161.151 kcal/mol - -analytic -2.4221e+000 -7.5713e-003 -6.7114e+002 1.2963e+000 -1.0472e+001 -# -Range: 0-300 - -# K(For)2-, K(CHO2)2- - + 2.0000 HCOOH + 1.0000 K+ = K(CHO2)2- + 2.0000 H+ - -llnl_gamma 3.0 - log_k -7.7757 - -delta_h +264.561 kcal/mol - -analytic -1.0611e+002 -3.9682e-002 2.1061e+003 4.1665e+001 3.2895e+001 -# -Range: 0-300 - -# K(Glyc), K(CH3OCO2) - + 1.0000 K+ + 1.0000 C2H4O3 = K(CH3OCO2) + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.8036 - -delta_h +214.171 kcal/mol - -analytic 2.8123e+001 -1.9061e-003 -3.6027e+003 -9.1691e+000 3.0378e+005 -# -Range: 0-300 - -# K(Glyc)2-, K(CH3OCO2)2- - + 2.0000 C2H4O3 + 1.0000 K+ = K(CH3OCO2)2- + 2.0000 H+ - -llnl_gamma 3.0 - log_k -7.7471 - -delta_h +370.519 kcal/mol - -analytic -2.2646e+002 -4.8542e-002 6.8259e+003 8.4988e+001 1.0658e+002 -# -Range: 0-300 - -# K(Lac), K(CH3CH2OCO2) - + 1.0000 C3H6O3 + 1.0000 K+ = K(CH3CH2OCO2) + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.8329 - -delta_h +223.541 kcal/mol - -analytic 1.4972e+001 -3.2999e-003 -3.4489e+003 -4.1956e+000 3.6756e+005 -# -Range: 0-300 - -# K(Lac)2-, K(CH3CH2OCO2)2- - + 2.0000 C3H6O3 + 1.0000 K+ = K(CH3CH2OCO2)2- + 2.0000 H+ - -llnl_gamma 3.0 - log_k -7.7955 - -delta_h +388.842 kcal/mol - -analytic 3.7819e+001 -9.5803e-003 -1.0074e+004 -9.1771e+000 1.2221e+006 -# -Range: 0-300 - -# K(Pent), K(CH3(CH2)3CO2) - + 1.0000 C4H9COOH + 1.0000 K+ = K(CH3(CH2)3CO2) + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.8371 - -delta_h +193.881 kcal/mol - -analytic 1.1271e+001 -4.4936e-004 -5.4272e+003 -2.5193e+000 7.5365e+005 -# -Range: 0-300 - -# K(Pent)2-, K(CH3(CH2)3CO2)2- - + 2.0000 C4H9COOH + 1.0000 K+ = K(CH3(CH2)3CO2)2- + 2.0000 H+ - -llnl_gamma 3.0 - log_k -10.0041 - -delta_h +328.765 kcal/mol - -analytic 7.8715e+000 -1.1792e-003 -1.3479e+004 1.7870e+000 2.0708e+006 -# -Range: 0-300 - -# K(Prop), KCH3CH2CO2 - + 1.0000 C2H5COOH + 1.0000 K+ = KCH3CH2CO2 + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.8664 - -delta_h +182.101 kcal/mol - -analytic 1.1437e+001 -2.2439e-003 -3.4860e+003 -3.4282e+000 4.0460e+005 -# -Range: 0-300 - -# K(Prop)2-, K(CH3CH2CO2)2- - + 2.0000 C2H5COOH + 1.0000 K+ = K(CH3CH2CO2)2- + 2.0000 H+ - -llnl_gamma 3.0 - log_k -10.0429 - -delta_h +306.125 kcal/mol - -analytic 3.7431e+001 -9.1342e-003 -1.1368e+004 -9.1819e+000 1.4324e+006 -# -Range: 0-300 - -# La(But)+2, La(CH3(CH2)2CO2)+2 - + 1.0000 La+3 + 1.0000 C3H7COOH = La(CH3(CH2)2CO2)+2 + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.2078 - -delta_h +300.593 kcal/mol - -analytic -1.2213e+001 7.6865e-004 -2.3803e+003 4.5583e+000 5.7748e+005 -# -Range: 0-300 - -# La(But)2+, La(CH3(CH2)2CO2)2+ - + 2.0000 C3H7COOH + 1.0000 La+3 = La(CH3(CH2)2CO2)2+ + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.1758 - -delta_h +430.176 kcal/mol - -analytic -2.7187e+001 3.6155e-003 -5.1320e+003 9.9375e+000 1.2081e+006 -# -Range: 0-300 - -# La(For)+2, La(CHO2)+2 - + 1.0000 La+3 + 1.0000 HCOOH = La(CHO2)+2 + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.123 - -delta_h +274.343 kcal/mol - -analytic 2.4425e+000 -1.1728e-003 -9.7383e+002 -9.4604e-001 2.1308e+005 -# -Range: 0-300 - -# La(For)2+, La(CHO2)2+ - + 2.0000 HCOOH + 1.0000 La+3 = La(CHO2)2+ + 2.0000 H+ - -llnl_gamma 3.0 - log_k -3.0163 - -delta_h +378.757 kcal/mol - -analytic 1.4193e+001 -2.4396e-003 -1.1566e+003 -6.0653e+000 2.1470e+005 -# -Range: 0-300 - -# La(Pent)+2, La(CH3(CH2)3CO2)+2 - + 1.0000 C4H9COOH + 1.0000 La+3 = La(CH3(CH2)3CO2)+2 + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.2371 - -delta_h +307.073 kcal/mol - -analytic -2.4830e+001 1.6328e-003 -3.1022e+003 9.5351e+000 7.9458e+005 -# -Range: 0-300 - -# La(Pent)2+, La(CH3(CH2)3CO2)2+ - + 2.0000 C4H9COOH + 1.0000 La+3 = La(CH3(CH2)3CO2)2+ + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.2447 - -delta_h +442.418 kcal/mol - -analytic -4.1413e+001 9.3380e-003 -8.0438e+003 1.6147e+001 1.8186e+006 -# -Range: 0-300 - -# La(Prop)+2, La(CH3CH2CO2)+2 - + 1.0000 C2H5COOH + 1.0000 La+3 = La(CH3CH2CO2)+2 + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.3764 - -delta_h +295.142 kcal/mol - -analytic -8.7100e+000 9.9977e-004 -2.3370e+003 3.2191e+000 5.2671e+005 -# -Range: 0-300 - -# La(Prop)2+, La(CH3CH2CO2)2+ - + 2.0000 C2H5COOH + 1.0000 La+3 = La(CH3CH2CO2)2+ + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.4829 - -delta_h +419.891 kcal/mol - -analytic -1.7985e+001 3.2712e-003 -4.8213e+003 6.3648e+000 1.0652e+006 -# -Range: 0-300 - -# Lactate, C3H5O3- - + 1.0000 C3H6O3 = C3H5O3- + 1.0000 H+ - -llnl_gamma 4.0 - log_k -3.8629 - -delta_h +164.070 kcal/mol - -analytic -8.2814e+001 -3.2149e-002 1.5440e+003 3.3680e+001 2.4117e+001 -# -Range: 0-300 - -# Lactic_acid, C3H6O3 - + 3.0000 HCO3- + 3.0000 H+ = C3H6O3 + 3.0000 O2 - -llnl_gamma 3.0 - log_k -223.4996 - -delta_h +164.000 kcal/mol - -analytic -1.9621E+03 -3.2360E-01 -5.5305E+02 7.4225E+02 -2.0548E-01 -# -Range: 0-300 - -# Leucine, C6H13NO2 - + 3.0000 C2H5NO2 + 2.0000 H2O = C6H13NO2 + 3.0000 O2 + 2.0000 NH3 - -llnl_gamma 3.0 - log_k -541.723 - -delta_h +151.070 kcal/mol - -analytic 2.4561e+002 6.5239e-002 -8.6593e+004 -8.7114e+001 2.1100e+006 -# -Range: 0-300 - -# Leucylglycine, C8H16N2O3 - + 4.0000 C2H5NO2 + 1.0000 H2O = C8H16N2O3 + 3.0000 O2 + 2.0000 NH3 - -llnl_gamma 3.0 - log_k -652.321 - -delta_h +202.660 kcal/mol - -analytic -3.3759e+002 -5.6274e-003 -5.2689e+004 1.1979e+002 -8.2207e+002 -# -Range: 0-300 - -# Malonate, C3H2O4-2 - + 1.5000 CH3COOH + 1.0000 O2 = C3H2O4-2 + 2.0000 H+ + 1.0000 H2O - -llnl_gamma 4.0 - log_k -2.8513 - -delta_h +207.850 kcal/mol - -analytic -9.9824e+001 -7.7578e-002 2.0986e+004 4.5594e+001 3.2750e+002 -# -Range: 0-300 - -# Malonic_acid, C3H4O4 - + 3.0000 HCO3- + 3.0000 H+ = C3H4O4 + 2.0000 O2 + 1.0000 H2O - -llnl_gamma 3.0 - log_k -144.1431 - -delta_h +207.870 kcal/mol - -analytic -1.2631E+03 -1.9613E-01 -5.2873E+02 4.7649E+02 -3.1921E-02 -# -Range: 0-300 - -# Methanamine, CH3NH2 - + 0.5000 NH3 + 0.5000 C2H5NH2 = CH3NH2 - -llnl_gamma 3.0 - log_k -3.7248 - -delta_h +16.320 kcal/mol - -analytic 3.6212e+000 9.9672e-004 -1.2549e+003 -1.3879e+000 -1.9583e+001 -# -Range: 0-300 - -# Methanol, CH3OH - + 0.5000 H2O + 0.5000 C2H5OH = CH3OH - -llnl_gamma 3.0 - log_k -5.8339 - -delta_h +58.870 kcal/mol - -analytic 1.0292e+001 2.0369e-003 -2.3980e+003 -3.5121e+000 -3.7422e+001 -# -Range: 0-300 - -# Methionine, C5H11NO2S -2.5000 C2H5NO2 + 1.0000 HS- + 1.0000 H+ + 0.5000 H2O = C5H11NO2S + 1.7500 O2 + 1.5000 NH3 - -llnl_gamma 3.0 - log_k -499.7659 - -delta_h +177.600 kcal/mol - -analytic -8.0509e+001 3.4730e-002 -2.3107e+004 2.2907e+001 -3.6054e+002 -# -Range: 0-300 - -# Mg(Ala)+, Mg(C3H6NO2)+ - + 1.0000 Mg+2 + 1.0000 C3H7NO2 = Mg(C3H6NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -8.4047 - -delta_h +231.745 kcal/mol - -analytic 3.2275e+000 3.8767e-003 -5.7267e+003 1.9424e-001 5.2913e+005 -# -Range: 0-300 - -# Mg(Ala)2, Mg(C3H6NO2)2 - + 2.0000 C3H7NO2 + 1.0000 Mg+2 = Mg(C3H6NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -17.4998 - -delta_h +352.641 kcal/mol - -analytic -2.6461e+000 5.2729e-003 -1.2622e+004 4.5793e+000 1.2982e+006 -# -Range: 0-300 - -# Mg(But)+, Mg(CH3(CH2)2CO2)+ - + 1.0000 Mg+2 + 1.0000 C3H7COOH = Mg(CH3(CH2)2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.2778 - -delta_h +240.741 kcal/mol - -analytic -2.1041e+000 1.4633e-003 -3.1485e+003 6.1810e-001 5.7229e+005 -# -Range: 0-300 - -# Mg(But)2, Mg(CH3(CH2)2CO2)2 - + 2.0000 C3H7COOH + 1.0000 Mg+2 = Mg(CH3(CH2)2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -8.9654 - -delta_h +370.578 kcal/mol - -analytic -2.8906e+001 1.7817e-003 -6.7997e+003 1.0694e+001 1.4036e+006 -# -Range: 0-300 - -# Mg(For)+, Mg(CHO2)+ - + 1.0000 Mg+2 + 1.0000 HCOOH = Mg(CHO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.3229 - -delta_h +215.678 kcal/mol - -analytic -3.9514e+000 -2.8298e-003 -5.6302e+002 1.0614e+000 1.5474e+005 -# -Range: 0-300 - -# Mg(For)2, Mg(CHO2)2 - + 2.0000 HCOOH + 1.0000 Mg+2 = Mg(CHO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.2058 - -delta_h +321.177 kcal/mol - -analytic -1.9131e+001 -6.0693e-003 4.0785e+001 5.2661e+000 2.2927e+005 -# -Range: 0-300 - -# Mg(Gly)+, Mg(C2H4NO2)+ - + 1.0000 Mg+2 + 1.0000 C2H5NO2 = Mg(C2H4NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -6.328 - -delta_h +225.174 kcal/mol - -analytic 2.0689e+001 7.1872e-003 -4.9739e+003 -6.9062e+000 4.1092e+005 -# -Range: 0-300 - -# Mg(Gly)2, Mg(C2H4NO2)2 - + 2.0000 C2H5NO2 + 1.0000 Mg+2 = Mg(C2H4NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -13.0966 - -delta_h +340.003 kcal/mol - -analytic -2.1284e+000 6.2771e-003 -8.3120e+003 2.3697e+000 8.1724e+005 -# -Range: 0-300 - -# Mg(Glyc)+, Mg(CH3OCO2)+ - + 1.0000 Mg+2 + 1.0000 C2H4O3 = Mg(CH3OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.5039 - -delta_h +266.450 kcal/mol - -analytic 4.1719e+000 4.8995e-004 -2.4071e+003 -1.0943e+000 3.5295e+005 -# -Range: 0-300 - -# Mg(Glyc)2, Mg(CH3OCO2)2 - + 2.0000 C2H4O3 + 1.0000 Mg+2 = Mg(CH3OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.3671 - -delta_h +424.040 kcal/mol - -analytic 1.1456e+001 1.9693e-003 -5.4799e+003 -3.5701e+000 8.7339e+005 -# -Range: 0-300 - -# Mg(Lac)+, Mg(CH3CH2OCO2)+ - + 1.0000 Mg+2 + 1.0000 C3H6O3 = Mg(CH3CH2OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.493 - -delta_h +274.593 kcal/mol - -analytic -5.8138e+000 4.6550e-004 -2.3971e+003 2.7483e+000 3.9437e+005 -# -Range: 0-300 - -# Mg(Lac)2, Mg(CH3CH2OCO2)2 - + 2.0000 C3H6O3 + 1.0000 Mg+2 = Mg(CH3CH2OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.3356 - -delta_h +440.700 kcal/mol - -analytic -9.2240e+000 7.2412e-004 -6.4088e+003 5.1184e+000 1.1140e+006 -# -Range: 0-300 - -# Mg(Pent)+, Mg(CH3(CH2)3CO2)+ - + 1.0000 C4H9COOH + 1.0000 Mg+2 = Mg(CH3(CH2)3CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.5571 - -delta_h +246.880 kcal/mol - -analytic -2.6885e+001 6.6381e-004 -3.2502e+003 9.9565e+000 7.4821e+005 -# -Range: 0-300 - -# Mg(Pent)2, Mg(CH3(CH2)3CO2)2 - + 2.0000 C4H9COOH + 1.0000 Mg+2 = Mg(CH3(CH2)3CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -9.4844 - -delta_h +382.313 kcal/mol - -analytic -3.1213e+001 7.2244e-003 -1.0963e+004 1.3204e+001 2.1088e+006 -# -Range: 0-300 - -# Mg(Prop)+, Mg(CH3CH2CO2)+ - + 1.0000 C2H5COOH + 1.0000 Mg+2 = Mg(CH3CH2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.1767 - -delta_h +235.660 kcal/mol - -analytic -1.5671e+001 -6.7187e-004 -2.0570e+003 5.4098e+000 4.6452e+005 -# -Range: 0-300 - -# Mg(Prop)2, Mg(CH3CH2CO2)2 - + 2.0000 C2H5COOH + 1.0000 Mg+2 = Mg(CH3CH2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -8.7726 - -delta_h +360.889 kcal/mol - -analytic -1.3652e+001 3.8826e-003 -6.2937e+003 4.4524e+000 1.2312e+006 -# -Range: 0-300 - -# Mn(Ala)+, Mn(C3H6NO2)+ - + 1.0000 Mn+2 + 1.0000 C3H7NO2 = Mn(C3H6NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -7.1248 - -delta_h +173.180 kcal/mol - -analytic -6.0922e+000 5.5095e-003 -4.5521e+003 3.1202e+000 4.3437e+005 -# -Range: 0-300 - -# Mn(Ala)2, Mn(C3H6NO2)2 - + 2.0000 C3H7NO2 + 1.0000 Mn+2 = Mn(C3H6NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -14.6792 - -delta_h +294.245 kcal/mol - -analytic -5.0476e-001 5.7769e-003 -1.2737e+004 4.7857e+000 1.3339e+006 -# -Range: 0-300 - -# Mn(But)+, Mn(CH3(CH2)2CO2)+ - + 1.0000 Mn+2 + 1.0000 C3H7COOH = Mn(CH3(CH2)2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.6079 - -delta_h +181.344 kcal/mol - -analytic -1.6910e+001 1.9388e-003 -1.9552e+003 5.6484e+000 4.7316e+005 -# -Range: 0-300 - -# Mn(But)2, Mn(CH3(CH2)2CO2)2 - + 2.0000 C3H7COOH + 1.0000 Mn+2 = Mn(CH3(CH2)2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -7.7354 - -delta_h +310.012 kcal/mol - -analytic -1.8458e+001 3.5123e-003 -7.8343e+003 7.8894e+000 1.4636e+006 -# -Range: 0-300 - -# Mn(For)+, Mn(CHO2)+ - + 1.0000 Mn+2 + 1.0000 HCOOH = Mn(CHO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.0532 - -delta_h +155.735 kcal/mol - -analytic -5.7235e+000 -8.3722e-004 -3.0900e+002 1.5086e+000 1.0934e+005 -# -Range: 0-300 - -# Mn(For)2, Mn(CHO2)2 - + 2.0000 HCOOH + 1.0000 Mn+2 = Mn(CHO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -4.7162 - -delta_h +259.601 kcal/mol - -analytic 1.2827e+001 -1.4127e-003 -2.4571e+003 -5.2411e+000 3.6438e+005 -# -Range: 0-300 - -# Mn(Gly)+, Mn(C2H4NO2)+ - + 1.0000 Mn+2 + 1.0000 C2H5NO2 = Mn(C2H4NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -6.1184 - -delta_h +165.803 kcal/mol - -analytic 1.2891e+001 8.7151e-003 -4.1826e+003 -4.5776e+000 3.3412e+005 -# -Range: 0-300 - -# Mn(Gly)2, Mn(C2H4NO2)2 - + 2.0000 C2H5NO2 + 1.0000 Mn+2 = Mn(C2H4NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -12.9266 - -delta_h +278.847 kcal/mol - -analytic -8.9549e+000 5.6683e-003 -8.5407e+003 5.5548e+000 8.2286e+005 -# -Range: 0-300 - -# Mn(Glyc)+, Mn(CH3OCO2)+ - + 1.0000 Mn+2 + 1.0000 C2H4O3 = Mn(CH3OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.2518 - -delta_h +208.594 kcal/mol - -analytic -7.3237e+000 7.7086e-004 -1.3628e+003 2.4657e+000 2.9532e+005 -# -Range: 0-300 - -# Mn(Glyc)2, Mn(CH3OCO2)2 - + 2.0000 C2H4O3 + 1.0000 Mn+2 = Mn(CH3OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.2373 - -delta_h +364.736 kcal/mol - -analytic -1.7505e+001 -1.6628e-003 -4.1763e+003 7.1162e+000 8.1623e+005 -# -Range: 0-300 - -# Mn(Lac)+, Mn(CH3CH2OCO2)+ - + 1.0000 Mn+2 + 1.0000 C3H6O3 = Mn(CH3CH2OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.4328 - -delta_h +217.756 kcal/mol - -analytic -1.6464e+001 7.1558e-004 -1.2885e+003 5.7494e+000 3.4911e+005 -# -Range: 0-300 - -# Mn(Lac)2, Mn(CH3CH2OCO2)2 - + 2.0000 C3H6O3 + 1.0000 Mn+2 = Mn(CH3CH2OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.2256 - -delta_h +383.047 kcal/mol - -analytic -1.8030e+001 1.4926e-004 -5.9277e+003 8.0913e+000 1.1243e+006 -# -Range: 0-300 - -# Mn(Pent)+, Mn(CH3(CH2)3CO2)+ - + 1.0000 C4H9COOH + 1.0000 Mn+2 = Mn(CH3(CH2)3CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.7669 - -delta_h +187.646 kcal/mol - -analytic -3.1330e+001 2.7885e-003 -2.5476e+003 1.1193e+001 6.7589e+005 -# -Range: 0-300 - -# Mn(Pent)2, Mn(CH3(CH2)3CO2)2 - + 2.0000 C4H9COOH + 1.0000 Mn+2 = Mn(CH3(CH2)3CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -8.044 - -delta_h +322.033 kcal/mol - -analytic -2.1011e+001 8.8159e-003 -1.1958e+004 1.0527e+001 2.1730e+006 -# -Range: 0-300 - -# Mn(Prop)+, Mn(CH3CH2CO2)+ - + 1.0000 C2H5COOH + 1.0000 Mn+2 = Mn(CH3CH2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.6167 - -delta_h +176.112 kcal/mol - -analytic -5.3912e+000 3.1110e-003 -2.3654e+003 1.4872e+000 4.5498e+005 -# -Range: 0-300 - -# Mn(Prop)2, Mn(CH3CH2CO2)2 - + 2.0000 C2H5COOH + 1.0000 Mn+2 = Mn(CH3CH2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -7.753 - -delta_h +300.037 kcal/mol - -analytic -5.4193e+000 5.1920e-003 -7.3047e+003 2.4858e+000 1.2892e+006 -# -Range: 0-300 - -# Na(But), Na(CH3(CH2)2CO2) - + 1.0000 Na+ + 1.0000 C3H7COOH = Na(CH3(CH2)2CO2) + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.788 - -delta_h +185.529 kcal/mol - -analytic 1.1463e+001 -1.9756e-003 -3.8987e+003 -3.3969e+000 5.1852e+005 -# -Range: 0-300 - -# Na(But)2-, Na(CH3(CH2)2CO2)2- - + 2.0000 C3H7COOH + 1.0000 Na+ = Na(CH3(CH2)2CO2)2- + 2.0000 H+ - -llnl_gamma 3.0 - log_k -9.8956 - -delta_h +315.475 kcal/mol - -analytic 2.9605e+001 -9.5353e-003 -1.2859e+004 -5.5837e+000 1.8051e+006 -# -Range: 0-300 - -# Na(For), Na(CHO2) - + 1.0000 Na+ + 1.0000 HCOOH = Na(CHO2) + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.7031 - -delta_h +159.279 kcal/mol - -analytic 1.9556e+001 -4.0171e-003 -1.9403e+003 -6.7907e+000 1.1139e+005 -# -Range: 0-300 - -# Na(For)2-, Na(CHO2)2- - + 2.0000 HCOOH + 1.0000 Na+ = Na(CHO2)2- + 2.0000 H+ - -llnl_gamma 3.0 - log_k -7.7362 - -delta_h +263.725 kcal/mol - -analytic -1.6907e+002 -4.9200e-002 4.7499e+003 6.4687e+001 7.4168e+001 -# -Range: 0-300 - -# Na(Glyc), Na(CH3OCO2) - + 1.0000 Na+ + 1.0000 C2H4O3 = Na(CH3OCO2) + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.7838 - -delta_h +212.299 kcal/mol - -analytic 6.5651e+000 -4.5298e-003 -2.4464e+003 -1.5701e+000 2.7550e+005 -# -Range: 0-300 - -# Na(Glyc)2-, Na(CH3OCO2)2- - + 2.0000 C2H4O3 + 1.0000 Na+ = Na(CH3OCO2)2- + 2.0000 H+ - -llnl_gamma 3.0 - log_k -7.7076 - -delta_h +369.684 kcal/mol - -analytic -2.9181e+002 -5.8674e-002 9.4836e+003 1.0904e+002 1.4807e+002 -# -Range: 0-300 - -# Na(Lac), Na(CH3CH2OCO2) - + 1.0000 Na+ + 1.0000 C3H6O3 = Na(CH3CH2OCO2) + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.8131 - -delta_h +221.669 kcal/mol - -analytic -8.9871e+000 -6.2002e-003 -2.1368e+003 4.2449e+000 3.2856e+005 -# -Range: 0-300 - -# Na(Lac)2-, Na(CH3CH2OCO2)2- - + 2.0000 C3H6O3 + 1.0000 Na+ = Na(CH3CH2OCO2)2- + 2.0000 H+ - -llnl_gamma 3.0 - log_k -7.7559 - -delta_h +388.006 kcal/mol - -analytic 5.9524e+001 -8.7468e-003 -1.2721e+004 -1.5993e+001 1.5628e+006 -# -Range: 0-300 - -# Na(Pent), Na(CH3(CH2)3CO2) - + 1.0000 C4H9COOH + 1.0000 Na+ = Na(CH3(CH2)3CO2) + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.8173 - -delta_h +192.009 kcal/mol - -analytic 8.1540e+000 -4.2441e-004 -5.2875e+003 -1.5765e+000 7.8307e+005 -# -Range: 0-300 - -# Na(Pent)2-, Na(CH3(CH2)3CO2)2- - + 2.0000 C4H9COOH + 1.0000 Na+ = Na(CH3(CH2)3CO2)2- + 2.0000 H+ - -llnl_gamma 3.0 - log_k -9.9645 - -delta_h +327.929 kcal/mol - -analytic 3.8577e+001 7.5820e-004 -1.6661e+004 -8.2211e+000 2.4438e+006 -# -Range: 0-300 - -# Na(Prop), Na(CH3CH2CO2) - + 1.0000 C2H5COOH + 1.0000 Na+ = Na(CH3CH2CO2) + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.8466 - -delta_h +180.229 kcal/mol - -analytic 1.7028e+000 -3.1352e-003 -2.9697e+003 -1.0967e-001 4.1170e+005 -# -Range: 0-300 - -# Na(Prop)2-, Na(CH3CH2CO2)2- - + 2.0000 C2H5COOH + 1.0000 Na+ = Na(CH3CH2CO2)2- + 2.0000 H+ - -llnl_gamma 3.0 - log_k -10.0026 - -delta_h +305.289 kcal/mol - -analytic 6.6077e+001 -6.9347e-003 -1.4292e+004 -1.8630e+001 1.7811e+006 -# -Range: 0-300 - -# Ni(Ala)+, Ni(C3H6NO2)+ - + 1.0000 Ni+2 + 1.0000 C3H7NO2 = Ni(C3H6NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.5249 - -delta_h +137.131 kcal/mol - -analytic 1.1604e+000 4.6374e-003 -4.1009e+003 7.4132e-001 4.3245e+005 -# -Range: 0-300 - -# Ni(Ala)2, Ni(C3H6NO2)2 - + 2.0000 C3H7NO2 + 1.0000 Ni+2 = Ni(C3H6NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -10.2291 - -delta_h +262.972 kcal/mol - -analytic 3.1888e+001 9.4817e-003 -1.1655e+004 -8.0444e+000 1.2513e+006 -# -Range: 0-300 - -# Ni(But)+, Ni(CH3(CH2)2CO2)+ - + 1.0000 Ni+2 + 1.0000 C3H7COOH = Ni(CH3(CH2)2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.0676 - -delta_h +143.687 kcal/mol - -analytic -1.1210e+001 7.7237e-004 -1.8584e+003 3.5695e+000 4.7362e+005 -# -Range: 0-300 - -# Ni(But)2, Ni(CH3(CH2)2CO2)2 - + 2.0000 C3H7COOH + 1.0000 Ni+2 = Ni(CH3(CH2)2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -6.7459 - -delta_h +274.625 kcal/mol - -analytic -3.4716e+000 4.8213e-003 -6.7033e+003 1.1666e+000 1.3261e+006 -# -Range: 0-300 - -# Ni(For)+, Ni(CHO2)+ - + 1.0000 Ni+2 + 1.0000 HCOOH = Ni(CHO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.8831 - -delta_h +117.573 kcal/mol - -analytic -4.4750e-001 -1.7720e-003 -2.1850e+002 -5.1560e-001 9.8346e+004 -# -Range: 0-300 - -# Ni(For)2, Ni(CHO2)2 - + 2.0000 HCOOH + 1.0000 Ni+2 = Ni(CHO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -4.4061 - -delta_h +223.287 kcal/mol - -analytic -1.1886e+001 -5.7362e-003 6.8286e+002 2.3397e+000 9.9533e+004 -# -Range: 0-300 - -# Ni(Gly)+, Ni(C2H4NO2)+ - + 1.0000 Ni+2 + 1.0000 C2H5NO2 = Ni(C2H4NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.6482 - -delta_h +129.289 kcal/mol - -analytic -4.6499e+000 4.5579e-003 -2.3704e+003 1.9662e+000 2.4331e+005 -# -Range: 0-300 - -# Ni(Gly)2, Ni(C2H4NO2)2 - + 2.0000 C2H5NO2 + 1.0000 Ni+2 = Ni(C2H4NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -8.5065 - -delta_h +246.055 kcal/mol - -analytic 7.2186e-001 5.9661e-003 -6.4762e+003 1.3110e+000 6.6544e+005 -# -Range: 0-300 - -# Ni(Glyc)+, Ni(CH3OCO2)+ - + 1.0000 Ni+2 + 1.0000 C2H4O3 = Ni(CH3OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.5738 - -delta_h +171.125 kcal/mol - -analytic -1.0297e+000 -1.2447e-004 -1.2044e+003 1.0906e-001 2.9085e+005 -# -Range: 0-300 - -# Ni(Glyc)2, Ni(CH3OCO2)2 - + 2.0000 C2H4O3 + 1.0000 Ni+2 = Ni(CH3OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -3.657 - -delta_h +330.154 kcal/mol - -analytic -1.0354e+001 -1.4250e-003 -2.4189e+003 3.2017e+000 6.5173e+005 -# -Range: 0-300 - -# Ni(Lac)+, Ni(CH3CH2OCO2)+ - + 1.0000 Ni+2 + 1.0000 C3H6O3 = Ni(CH3CH2OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.2731 - -delta_h +179.581 kcal/mol - -analytic -5.3952e+000 3.0639e-004 -1.6023e+003 1.7361e+000 3.6640e+005 -# -Range: 0-300 - -# Ni(Lac)2, Ni(CH3CH2OCO2)2 - + 2.0000 C3H6O3 + 1.0000 Ni+2 = Ni(CH3CH2OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -4.7961 - -delta_h +346.896 kcal/mol - -analytic 1.3452e+001 3.7748e-003 -5.8913e+003 -4.5655e+000 1.0409e+006 -# -Range: 0-300 - -# Ni(Pent)+, Ni(CH3(CH2)3CO2)+ - + 1.0000 C4H9COOH + 1.0000 Ni+2 = Ni(CH3(CH2)3CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.127 - -delta_h +150.126 kcal/mol - -analytic -1.8027e+001 2.5673e-003 -2.8802e+003 6.4190e+000 7.0514e+005 -# -Range: 0-300 - -# Ni(Pent)2, Ni(CH3(CH2)3CO2)2 - + 2.0000 C4H9COOH + 1.0000 Ni+2 = Ni(CH3(CH2)3CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -6.8741 - -delta_h +286.892 kcal/mol - -analytic -1.4118e+001 9.0210e-003 -1.0307e+004 6.7035e+000 2.0075e+006 -# -Range: 0-300 - -# Ni(Prop)+, Ni(CH3CH2CO2)+ - + 1.0000 C2H5COOH + 1.0000 Ni+2 = Ni(CH3CH2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.4561 - -delta_h +137.936 kcal/mol - -analytic -7.2594e+000 1.0617e-003 -1.9069e+003 2.0708e+000 4.2443e+005 -# -Range: 0-300 - -# Ni(Prop)2, Ni(CH3CH2CO2)2 - + 2.0000 C2H5COOH + 1.0000 Ni+2 = Ni(CH3CH2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -7.4532 - -delta_h +263.708 kcal/mol - -analytic -3.7965e+001 -1.2697e-004 -3.6918e+003 1.2846e+001 9.9382e+005 -# -Range: 0-300 - -# Nonanal, CH3(CH2)7CHO - + 3.5000 C2H4 + 1.0000 CH3COOH = CH3(CH2)7CHO + 0.5000 O2 - -llnl_gamma 3.0 - log_k -949.8594 - -delta_h +89.060 kcal/mol - -analytic -6.6011e+001 -2.4799e-002 1.8885e+003 2.3966e+001 2.9487e+001 -# -Range: 0-300 - -# Nonanoate, C9H17O2- - + 4.5000 CH3COOH = C9H17O2- + 3.5000 O2 + 1.0000 H+ - -llnl_gamma 4.0 - log_k -4.728 - -delta_h +156.990 kcal/mol - -analytic -2.9242e+002 -2.3233e-002 -6.6303e+004 1.0260e+002 -1.0345e+003 -# -Range: 0-300 - -# Nonanoic_acid, C9H18O2 - + 4.5000 CH3COOH = C9H18O2 + 3.5000 O2 - -llnl_gamma 3.0 - log_k -902.1429 - -delta_h +156.530 kcal/mol - -analytic 7.6545e+002 1.2327e-001 -1.2782e+005 -2.7455e+002 3.7974e+006 -# -Range: 0-300 - -# Octanal, CH3(CH2)6CHO - + 3.0000 C2H4 + 1.0000 CH3COOH = CH3(CH2)6CHO + 0.5000 O2 - -llnl_gamma 3.0 - log_k -841.0644 - -delta_h +83.550 kcal/mol - -analytic -5.5236e+001 -2.0015e-002 -3.6255e+002 1.9863e+001 -5.6412e+000 -# -Range: 0-300 - -# Octanoate, C7H15COO- - + 4.0000 CH3COOH = C7H15COO- + 3.0000 O2 + 1.0000 H+ - -llnl_gamma 4.0 - log_k -4.8965 - -delta_h +151.580 kcal/mol - -analytic -2.6026e+002 -2.5391e-002 -5.6736e+004 9.2101e+001 -8.8524e+002 -# -Range: 0-300 - -# Octanoic_acid, C7H15COOH - + 4.0000 CH3COOH = C7H15COOH + 3.0000 O2 - -llnl_gamma 3.0 - log_k -793.3332 - -delta_h +151.050 kcal/mol - -analytic -1.9247e+001 1.0829e-002 -7.1544e+004 7.6349e+000 1.0441e+006 -# -Range: 0-300 - -# Oxalate, C2O4-2 - + 1.5000 O2 + 1.0000 CH3COOH = C2O4-2 + 2.0000 H+ + 1.0000 H2O - -llnl_gamma 4.0 - log_k -1.2703 - -delta_h +195.600 kcal/mol - -analytic -6.1367e+001 -6.7813e-002 2.9725e+004 3.0857e+001 4.6385e+002 -# -Range: 0-300 - -# Oxalic_acid, C2H2O4 - + 2.0000 HCO3- + 2.0000 H+ = C2H2O4 + 0.5000 O2 + 1.0000 H2O - -llnl_gamma 3.0 - log_k -41.9377 - -delta_h +194.580 kcal/mol - -analytic -3.4531E+02 -3.8017E-02 -4.9420E+02 1.2783E+02 3.4954E-01 -# -Range: 0-300 - -# Pb(Ala)+, Pb(C3H6NO2)+ - + 1.0000 Pb+2 + 1.0000 C3H7NO2 = Pb(C3H6NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -5.3649 - -delta_h +120.275 kcal/mol - -analytic -2.6624e+001 4.7189e-003 -2.0605e+003 9.9803e+000 1.8534e+005 -# -Range: 0-300 - -# Pb(Ala)2, Pb(C3H6NO2)2 - + 2.0000 C3H7NO2 + 1.0000 Pb+2 = Pb(C3H6NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -12.4897 - -delta_h +239.191 kcal/mol - -analytic -9.5305e+000 7.6294e-006 -1.1822e+004 9.6291e+000 1.1454e+006 -# -Range: 0-300 - -# Pb(But)+, Pb(CH3(CH2)2CO2)+ - + 1.0000 Pb+2 + 1.0000 C3H7COOH = Pb(CH3(CH2)2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.0075 - -delta_h +126.856 kcal/mol - -analytic -2.1474e+001 2.8958e-003 -8.4396e+002 6.9308e+000 2.9372e+005 -# -Range: 0-300 - -# Pb(But)2, Pb(CH3(CH2)2CO2)2 - + 2.0000 C3H7COOH + 1.0000 Pb+2 = Pb(CH3(CH2)2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -6.6359 - -delta_h +253.472 kcal/mol - -analytic 2.0254e+001 4.4997e-003 -9.9101e+003 -4.4607e+000 1.4291e+006 -# -Range: 0-300 - -# Pb(For)+, Pb(CHO2)+ - + 1.0000 Pb+2 + 1.0000 HCOOH = Pb(CHO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.8633 - -delta_h +100.688 kcal/mol - -analytic 6.0621e+000 1.9339e-003 -3.7110e+002 -2.9296e+000 -5.7925e+000 -# -Range: 0-300 - -# Pb(For)2, Pb(CHO2)2 - + 2.0000 HCOOH + 1.0000 Pb+2 = Pb(CHO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -4.3658 - -delta_h +202.038 kcal/mol - -analytic 2.6259e+001 -4.0425e-003 -3.3586e+003 -8.4717e+000 2.5027e+005 -# -Range: 0-300 - -# Pb(Gly)+, Pb(C2H4NO2)+ - + 1.0000 Pb+2 + 1.0000 C2H5NO2 = Pb(C2H4NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.3086 - -delta_h +112.312 kcal/mol - -analytic -1.8673e+001 6.5915e-003 -1.1000e+003 6.3328e+000 3.8522e+004 -# -Range: 0-300 - -# Pb(Gly)2, Pb(C2H4NO2)2 - + 2.0000 C2H5NO2 + 1.0000 Pb+2 = Pb(C2H4NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -10.6968 - -delta_h +222.992 kcal/mol - -analytic 8.2909e+000 3.4522e-003 -9.2596e+003 1.1906e+000 7.2077e+005 -# -Range: 0-300 - -# Pb(Glyc)+, Pb(CH3OCO2)+ - + 1.0000 Pb+2 + 1.0000 C2H4O3 = Pb(CH3OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.5335 - -delta_h +154.267 kcal/mol - -analytic -1.4773e+001 6.3698e-004 -2.3399e+002 5.0111e+000 1.2864e+005 -# -Range: 0-300 - -# Pb(Glyc)2, Pb(CH3OCO2)2 - + 2.0000 C2H4O3 + 1.0000 Pb+2 = Pb(CH3OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -3.5873 - -delta_h +308.946 kcal/mol - -analytic 1.1096e+001 -3.0559e-003 -5.7676e+003 -1.2814e+000 7.7865e+005 -# -Range: 0-300 - -# Pb(Lac)+, Pb(CH3CH2OCO2)+ - + 1.0000 Pb+2 + 1.0000 C3H6O3 = Pb(CH3CH2OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.5833 - -delta_h +163.610 kcal/mol - -analytic -1.3871e+001 2.6871e-003 -5.0054e+002 4.4527e+000 1.9242e+005 -# -Range: 0-300 - -# Pb(Lac)2, Pb(CH3CH2OCO2)2 - + 2.0000 C3H6O3 + 1.0000 Pb+2 = Pb(CH3CH2OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -3.676 - -delta_h +327.120 kcal/mol - -analytic -4.4899e+000 -2.4870e-003 -6.4849e+003 4.8300e+000 1.0115e+006 -# -Range: 0-300 - -# Pb(Pent)+, Pb(CH3(CH2)3CO2)+ - + 1.0000 C4H9COOH + 1.0000 Pb+2 = Pb(CH3(CH2)3CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.0471 - -delta_h +133.322 kcal/mol - -analytic -2.4746e+001 5.6511e-003 -1.9305e+003 8.3485e+000 5.2061e+005 -# -Range: 0-300 - -# Pb(Pent)2, Pb(CH3(CH2)3CO2)2 - + 2.0000 C4H9COOH + 1.0000 Pb+2 = Pb(CH3(CH2)3CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -6.7246 - -delta_h +265.793 kcal/mol - -analytic -2.7005e+001 3.4894e-003 -1.1468e+004 1.4273e+001 1.9937e+006 -# -Range: 0-300 - -# Pb(Prop)+, Pb(CH3CH2CO2)+ - + 1.0000 C2H5COOH + 1.0000 Pb+2 = Pb(CH3CH2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.5567 - -delta_h +122.252 kcal/mol - -analytic -1.6614e+001 2.8882e-003 -8.1215e+002 5.2485e+000 2.6253e+005 -# -Range: 0-300 - -# Pb(Prop)2, Pb(CH3CH2CO2)2 - + 2.0000 C2H5COOH + 1.0000 Pb+2 = Pb(CH3CH2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -6.1631 - -delta_h +244.164 kcal/mol - -analytic -8.3280e+000 2.5204e-004 -6.9233e+003 5.1398e+000 1.1223e+006 -# -Range: 0-300 - -# Pentanal, CH3(CH2)3CHO - + 1.5000 C2H4 + 1.0000 CH3COOH = CH3(CH2)3CHO + 0.5000 O2 - -llnl_gamma 3.0 - log_k -514.6206 - -delta_h +67.100 kcal/mol - -analytic -2.2868e+001 -5.6572e-003 -7.1000e+003 7.5357e+000 -1.1078e+002 -# -Range: 0-300 - -# Pentanoate, C4H9COO- - + 1.0000 C4H9COOH = C4H9COO- + 1.0000 H+ - -llnl_gamma 4.0 - log_k -4.8452 - -delta_h +134.380 kcal/mol - -analytic -7.1959e+001 -2.5255e-002 1.5595e+003 2.8045e+001 2.4355e+001 -# -Range: 0-300 - -# Pentanoic_acid, C4H9COOH - + 5.0000 HCO3- + 5.0000 H+ = C4H9COOH + 6.5000 O2 - -llnl_gamma 3.0 - log_k -467.5638 - -delta_h +133.690 kcal/mol - -analytic -4.1508E+03 -7.0450E-01 -6.2821E+02 1.5740E+03 -6.3823E-01 -# -Range: 0-300 - -# Phenol, C6H5OH - + 6.0000 HCO3- + 6.0000 H+ = C6H5OH + 7.0000 O2 + 3.0000 H2O - -llnl_gamma 3.0 - log_k -503.3718 - -delta_h +36.640 kcal/mol - -analytic -4.4638E+03 -7.4406E-01 -6.3959E+02 1.6908E+03 -7.2665E-01 -# -Range: 0-300 - -# Phenylalanine, C9H11NO2 - + 4.5000 C2H5NO2 = C9H11NO2 + 3.5000 NH3 + 3.2500 O2 + 0.5000 H2O - -llnl_gamma 3.0 - log_k -715.0646 - -delta_h +110.080 kcal/mol - -analytic 4.3141e+002 9.9794e-002 -1.0397e+005 -1.5181e+002 3.1041e+006 -# -Range: 0-300 - -# Pimelate, C7H10O4-2 - + 3.5000 CH3COOH = C7H10O4-2 + 2.0000 H+ + 1.0000 H2O + 1.0000 O2 - -llnl_gamma 4.0 - log_k -4.486 - -delta_h +234.040 kcal/mol - -analytic -1.8597e+002 -7.3478e-002 -1.8772e+004 7.3883e+001 -2.9286e+002 -# -Range: 0-300 - -# Pimelic_acid, C7H12O4 - + 3.5000 CH3COOH = C7H12O4 + 1.0000 H2O + 1.0000 O2 - -llnl_gamma 3.0 - log_k -575.0718 - -delta_h +253.720 kcal/mol - -analytic -8.7817e+001 -1.7044e-002 -1.9448e+004 3.2348e+001 -3.0344e+002 -# -Range: 0-300 - -# Propanal, CH3CH2CHO - + 1.0000 CH3COOH + 0.5000 C2H4 = CH3CH2CHO + 0.5000 O2 - -llnl_gamma 3.0 - log_k -296.0849 - -delta_h +57.360 kcal/mol - -analytic -1.2713e+000 3.9198e-003 -1.1322e+004 -6.8971e-001 -1.7667e+002 -# -Range: 0-300 - -# Propane, C3H8 - + 1.5000 C2H6 + 0.2500 O2 = C3H8 + 0.5000 H2O - -llnl_gamma 3.0 - log_k -363.0881 - -delta_h +30.490 kcal/mol - -analytic -6.4646e+001 -1.3427e-002 9.8352e+003 2.3379e+001 -3.1351e+005 -# -Range: 0-300 - -#C7H8 from J.Thom - CH4 + C6H6 = C7H8 + H2 - -llnl_gamma 3.0 - log_k -7.82476 - -analytic -6.78979e1 -1.31838e-2 -1.34773e0 2.58679e1 9.83945e-1 -# -Range: 0-300 - -# Propanoate, C2H5COO- - + 1.0000 C2H5COOH = C2H5COO- + 1.0000 H+ - -llnl_gamma 4.0 - log_k -4.8892 - -delta_h +122.630 kcal/mol - -analytic -9.5201e+001 -3.2154e-002 2.0655e+003 3.7566e+001 3.2258e+001 -# -Range: 0-300 - -# C2H5COOH, C2H5COOH - + 3.0000 HCO3- + 3.0000 H+ = C2H5COOH + 3.5000 O2 - -llnl_gamma 3.0 - log_k -250.1276 - -delta_h +122.470 kcal/mol - -analytic -2.2143E+03 -3.6918E-01 -5.6115E+02 8.3892E+02 -1.6485E-01 -# -Range: 0-300 - -# Sebacate, C10H16O4-2 - + 5.0000 CH3COOH = C10H16O4-2 + 2.5000 O2 + 2.0000 H+ + 1.0000 H2O - -llnl_gamma 4.0 - log_k -4.5446 - -delta_h +246.230 kcal/mol - -analytic -2.7931e+002 -6.9587e-002 -4.8910e+004 1.0481e+002 -7.6312e+002 -# -Range: 0-300 - -# Sebacic_acid, C10H18O4 - + 5.0000 CH3COOH = C10H18O4 + 2.5000 O2 + 1.0000 H2O - -llnl_gamma 3.0 - log_k -904.7629 - -delta_h +246.000 kcal/mol - -analytic -2.2715e+002 -2.7047e-002 -4.8330e+004 8.1858e+001 -7.5408e+002 -# -Range: 0-300 - -# Serine, C3H7NO3 - + 1.5000 C2H5NO2 + 0.5000 H2O = C3H7NO3 + 0.5000 NH3 + 0.2500 O2 - -llnl_gamma 3.0 - log_k -189.3549 - -delta_h +170.800 kcal/mol - -analytic -3.4133e+001 -7.9911e-005 -6.6066e+003 1.1810e+001 -1.0308e+002 -# -Range: 0-300 - -# Sr(Ala)+, Sr(C3H6NO2)+ - + 1.0000 Sr+2 + 1.0000 C3H7NO2 = Sr(C3H6NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -9.6244 - -delta_h +247.624 kcal/mol - -analytic -1.5372e-001 6.3659e-003 -5.3387e+003 9.4940e-001 3.7366e+005 -# -Range: 0-300 - -# Sr(Ala)2, Sr(C3H6NO2)2 - + 2.0000 C3H7NO2 + 1.0000 Sr+2 = Sr(C3H6NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -19.7391 - -delta_h +363.933 kcal/mol - -analytic 2.2701e+001 5.7649e-003 -1.5582e+004 -2.6780e+000 1.3116e+006 -# -Range: 0-300 - -# Sr(But)+, Sr(CH3(CH2)2CO2)+ - + 1.0000 Sr+2 + 1.0000 C3H7COOH = Sr(CH3(CH2)2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.6876 - -delta_h +257.725 kcal/mol - -analytic 3.9063e+000 4.6099e-003 -3.2349e+003 -1.7801e+000 4.7152e+005 -# -Range: 0-300 - -# Sr(But)2, Sr(CH3(CH2)2CO2)2 - + 2.0000 C3H7COOH + 1.0000 Sr+2 = Sr(CH3(CH2)2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -9.716 - -delta_h +383.903 kcal/mol - -analytic -7.5798e+000 1.7956e-003 -9.0604e+003 4.8509e+000 1.3997e+006 -# -Range: 0-300 - -# Sr(For)+, Sr(CHO2)+ - + 1.0000 Sr+2 + 1.0000 HCOOH = Sr(CHO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.3632 - -delta_h +233.167 kcal/mol - -analytic -7.7187e+000 -1.6025e-003 -1.4308e+002 2.3659e+000 4.1368e+004 -# -Range: 0-300 - -# Sr(For)2, Sr(CHO2)2 - + 2.0000 HCOOH + 1.0000 Sr+2 = Sr(CHO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.2857 - -delta_h +335.415 kcal/mol - -analytic 1.2568e+001 -4.6580e-003 -2.6237e+003 -4.2863e+000 2.6225e+005 -# -Range: 0-300 - -# Sr(Gly)+, Sr(C2H4NO2)+ - + 1.0000 Sr+2 + 1.0000 C2H5NO2 = Sr(C2H4NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -8.8283 - -delta_h +239.307 kcal/mol - -analytic 2.8102e+000 7.4407e-003 -4.2138e+003 -8.6544e-001 2.1596e+005 -# -Range: 0-300 - -# Sr(Gly)2, Sr(C2H4NO2)2 - + 2.0000 C2H5NO2 + 1.0000 Sr+2 = Sr(C2H4NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -18.1764 - -delta_h +347.420 kcal/mol - -analytic -2.8343e+001 -5.5578e-004 -9.2508e+003 1.3694e+001 6.6583e+005 -# -Range: 0-300 - -# Sr(Glyc)+, Sr(CH3OCO2)+ - + 1.0000 Sr+2 + 1.0000 C2H4O3 = Sr(CH3OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.5237 - -delta_h +286.078 kcal/mol - -analytic -6.4133e+000 5.4199e-004 -1.3135e+003 2.2348e+000 2.3242e+005 -# -Range: 0-300 - -# Sr(Glyc)2, Sr(CH3OCO2)2 - + 2.0000 C2H4O3 + 1.0000 Sr+2 = Sr(CH3OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.3971 - -delta_h +441.109 kcal/mol - -analytic 1.3286e+001 -5.0599e-004 -5.9522e+003 -3.1148e+000 8.1395e+005 -# -Range: 0-300 - -# Sr(Lac)+, Sr(CH3CH2OCO2)+ - + 1.0000 Sr+2 + 1.0000 C3H6O3 = Sr(CH3CH2OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.8829 - -delta_h +295.697 kcal/mol - -analytic -4.0445e+000 1.9255e-003 -1.8712e+003 1.2700e+000 3.3209e+005 -# -Range: 0-300 - -# Sr(Lac)2, Sr(CH3CH2OCO2)2 - + 2.0000 C3H6O3 + 1.0000 Sr+2 = Sr(CH3CH2OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -6.0561 - -delta_h +459.421 kcal/mol - -analytic -1.4468e+001 -2.5097e-003 -6.2399e+003 7.4467e+000 1.0390e+006 -# -Range: 0-300 - -# Sr(Pent)+, Sr(CH3(CH2)3CO2)+ - Sr+2 + 1.0000 C4H9COOH = Sr(CH3(CH2)3CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -5.0475 - -delta_h +263.755 kcal/mol - -analytic -1.6735e+001 4.7533e-003 -3.4901e+003 5.9457e+000 6.4784e+005 -# -Range: 0-300 - -# Sr(Pent)2, Sr(CH3(CH2)3CO2)2 - + 2.0000 C4H9COOH + 1.0000 Sr+2 = Sr(CH3(CH2)3CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -10.3845 - -delta_h +395.432 kcal/mol - -analytic -2.1107e+001 5.6147e-003 -1.2655e+004 1.1415e+001 2.0705e+006 -# -Range: 0-300 - -# Sr(Prop)+, Sr(CH3CH2CO2)+ - Sr+2 + 1.0000 C2H5COOH = Sr(CH3CH2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.6568 - -delta_h +252.548 kcal/mol - -analytic -6.6891e+000 2.5586e-003 -2.4244e+003 2.0550e+000 3.8526e+005 -# -Range: 0-300 - -# Sr(Prop)2, Sr(CH3CH2CO2)2 - + 2.0000 C2H5COOH + 1.0000 Sr+2 = Sr(CH3CH2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -9.653 - -delta_h +374.036 kcal/mol - -analytic -1.7427e+001 2.9439e-004 -7.2086e+003 7.6682e+000 1.1487e+006 -# -Range: 0-300 - -# Suberate, C8H12O4-2 - + 4.0000 CH3COOH = C8H12O4-2 + 2.0000 H+ + 1.5000 O2 + 1.0000 H2O - -llnl_gamma 4.0 - log_k -4.508 - -delta_h +238.130 kcal/mol - -analytic -2.2072e+002 -7.2265e-002 -2.8694e+004 8.5459e+001 -4.4768e+002 -# -Range: 0-300 - -# Suberic_acid, C8H14O4 - + 4.0000 CH3COOH = C8H14O4 + 1.5000 O2 + 1.0000 H2O - -llnl_gamma 3.0 - log_k -685.0983 - -delta_h +237.760 kcal/mol - -analytic 3.0275e+002 3.8350e-002 -5.4760e+004 -1.0730e+002 1.5882e+006 -# -Range: 0-300 - -# Succinate, C4H4O4-2 - + 2.0000 CH3COOH + 0.5000 O2 = C4H4O4-2 + 2.0000 H+ + 1.0000 H2O - -llnl_gamma 4.0 - log_k -4.2075 - -delta_h +217.350 kcal/mol - -analytic -1.2187e+002 -7.6672e-002 1.1465e+004 5.2865e+001 1.7894e+002 -# -Range: 0-300 - -# Succinic_acid, C4H6O4 - + 4.0000 HCO3- + 4.0000 H+ = C4H6O4 + 1.0000 H2O + 3.5000 O2 - -llnl_gamma 3.0 - log_k -249.5736 - -delta_h +218.000 kcal/mol - -analytic -2.2145E+03 -3.6471E-01 -5.6115E+02 8.3864E+02 -1.6486E-01 -# -Range: 0-300 - -# Threonine, C4H9NO3 - + 2.0000 C2H5NO2 + 1.0000 H2O = C4H9NO3 + 1.0000 NH3 + 1.0000 O2 - -llnl_gamma 3.0 - log_k -298.0694 - -delta_h +179.100 kcal/mol - -analytic -1.0140e+002 6.4713e-004 -2.0508e+004 3.5679e+001 -3.1999e+002 -# -Range: 0-300 - -# Toluene, C6H5CH3 - + 7.0000 HCO3- + 7.0000 H+ = C6H5CH3 + 9.0000 O2 + 3.0000 H2O - -llnl_gamma 3.0 - log_k -643.4017 - -delta_h -3.28 kcal/mol - -analytic -5.7062E+03 -9.5845E-01 -6.8381E+02 2.1621E+03 -1.1553E+00 -# -Range: 0-300 - -# Tryptophan, C11H12N2O2 - + 5.5000 C2H5NO2 = C11H12N2O2 + 3.5000 NH3 + 3.2500 O2 + 2.5000 H2O - -llnl_gamma 3.0 - log_k -821.6547 - -delta_h +97.800 kcal/mol - -analytic 2.0110e+002 6.4379e-002 -9.2769e+004 -6.7930e+001 2.8656e+006 -# -Range: 0-300 - -# Tyrosine, C9H11NO3 - + 4.5000 C2H5NO2 = C9H11NO3 + 3.5000 NH3 + 2.7500 O2 + 0.5000 H2O - -llnl_gamma 3.0 - log_k -685.9078 - -delta_h +157.400 kcal/mol - -analytic 8.1097e+001 4.1846e-002 -7.3858e+004 -2.6230e+001 1.7718e+006 -# -Range: 0-300 - -# Undecanoate, C11H21O2- - + 5.5000 CH3COOH = C11H21O2- + 4.5000 O2 + 1.0000 H+ - -llnl_gamma 4.0 - log_k -4.9258 - -delta_h +168.370 kcal/mol - -analytic -3.4192e+002 -1.8413e-002 -8.6143e+004 1.1839e+002 -1.3441e+003 -# -Range: 0-300 - -# Undecanoic_acid, C11H22O2 - + 5.5000 CH3COOH = C11H22O2 + 4.5000 O2 - -llnl_gamma 3.0 - log_k -1119.4911 - -delta_h +167.870 kcal/mol - -analytic -3.8607e+002 -2.5829e-002 -8.4510e+004 1.3690e+002 -1.3186e+003 -# -Range: 0-300 - -# Urea, (NH2)2CO - + 2.0000 NH3 + 1.0000 HCO3- + 1.0000 H+ = (NH2)2CO + 2.0000 H2O - -llnl_gamma 3.0 - log_k -NH3(aq) - -delta_h +48.720 kcal/mol - -analytic 1.0904e+002 3.5979e-002 -6.9287e+002 -4.4776e+001 -1.0844e+001 -# -Range: 0-300 - -# Valine, C5H11NO2 - + 2.5000 C2H5NO2 + 1.5000 H2O = C5H11NO2 + 2.2500 O2 + 1.5000 NH3 - -llnl_gamma 3.0 - log_k +8.7263 - -delta_h +147.300 kcal/mol - -analytic 3.7382e+001 2.7415e-002 -5.6188e+004 -1.2674e+001 1.1178e+006 -# -Range: 0-300 - -# Yb(But)+2, Yb(CH3(CH2)2CO2)+2 - + 1.0000 Yb+3 + 1.0000 C3H7COOH = Yb(CH3(CH2)2CO2)+2 + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.1382 - -delta_h +291.999 kcal/mol - -analytic -1.2860e+001 1.7057e-003 -2.0611e+003 4.3737e+000 5.6186e+005 -# -Range: 0-300 - -# Yb(But)2+, Yb(CH3(CH2)2CO2)2+ - + 2.0000 C3H7COOH + 1.0000 Yb+3 = Yb(CH3(CH2)2CO2)2+ + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.046 - -delta_h +422.417 kcal/mol - -analytic -2.4830e+001 4.6045e-003 -5.0416e+003 8.6785e+000 1.2339e+006 -# -Range: 0-300 - -# Yb(For)+2, Yb(CHO2)+2 - + 1.0000 Yb+3 + 1.0000 HCOOH = Yb(CHO2)+2 + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.0533 - -delta_h +265.749 kcal/mol - -analytic -4.3955e+000 -1.0863e-003 -2.9561e+002 1.0868e+000 1.7552e+005 -# -Range: 0-300 - -# Yb(For)2+, Yb(CHO2)2+ - + 2.0000 HCOOH + 1.0000 Yb+3 = Yb(CHO2)2+ + 2.0000 H+ - -llnl_gamma 3.0 - log_k -2.8858 - -delta_h +370.998 kcal/mol - -analytic 1.6276e+000 -3.1580e-003 -1.1548e+002 -2.0889e+000 1.7727e+005 -# -Range: 0-300 - -# Yb(Pent)+2, Yb(CH3(CH2)3CO2)+2 - Yb+3 + 1.0000 C4H9COOH = Yb(CH3(CH2)3CO2)+2 + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.1675 - -delta_h +298.479 kcal/mol - -analytic -2.3047e+001 2.8250e-003 -2.9411e+003 8.5036e+000 7.8951e+005 -# -Range: 0-300 - -# Yb(Pent)2+, Yb(CH3(CH2)3CO2)2+ - + 2.0000 C4H9COOH + 1.0000 Yb+3 = Yb(CH3(CH2)3CO2)2+ + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.1142 - -delta_h +434.659 kcal/mol - -analytic -5.2700e+001 8.2187e-003 -7.2378e+003 1.9860e+001 1.8060e+006 -# -Range: 0-300 - -# Yb(Prop)+2, Yb(CH3CH2CO2)+2 - Yb+3 + 1.0000 C2H5COOH = Yb(CH3CH2CO2)+2 + 1.0000 H+ - -llnl_gamma 3.0 - log_k -2.3266 - -delta_h +286.522 kcal/mol - -analytic -6.7242e+000 2.3108e-003 -2.1680e+003 2.0842e+000 5.1913e+005 -# -Range: 0-300 - -# Yb(Prop)2+, Yb(CH3CH2CO2)2+ - + 2.0000 C2H5COOH + 1.0000 Yb+3 = Yb(CH3CH2CO2)2+ + 2.0000 H+ - -llnl_gamma 3.0 - log_k -5.3927 - -delta_h +412.078 kcal/mol - -analytic -3.8113e+001 1.3154e-003 -3.4162e+003 1.3121e+001 1.0092e+006 -# -Range: 0-300 - -# Zn(Ala)+, Zn(C3H6NO2)+ - + 1.0000 Zn+2 + 1.0000 C3H7NO2 = Zn(C3H6NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -5.4147 - -delta_h +161.048 kcal/mol - -analytic 1.2672e+001 6.7980e-003 -5.1247e+003 -3.5266e+000 5.1686e+005 -# -Range: 0-300 - -# Zn(Ala)2, Zn(C3H6NO2)2 - + 2.0000 C3H7NO2 + 1.0000 Zn+2 = Zn(C3H6NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -11.4994 - -delta_h +283.389 kcal/mol - -analytic 4.4585e+001 1.2039e-002 -1.3805e+004 -1.1865e+001 1.4233e+006 -# -Range: 0-300 - -# Zn(But)+, Zn(CH3(CH2)2CO2)+ - + 1.0000 Zn+2 + 1.0000 C3H7COOH = Zn(CH3(CH2)2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.3682 - -delta_h +166.539 kcal/mol - -analytic -1.6276e+001 9.6461e-004 -1.8810e+003 5.4462e+000 4.8622e+005 -# -Range: 0-300 - -# Zn(But)2, Zn(CH3(CH2)2CO2)2 - + 2.0000 C3H7COOH + 1.0000 Zn+2 = Zn(CH3(CH2)2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -7.2956 - -delta_h +296.560 kcal/mol - -analytic -1.3591e+001 4.2586e-003 -7.2513e+003 5.4031e+000 1.4233e+006 -# -Range: 0-300 - -# Zn(For)+, Zn(CHO2)+ - + 1.0000 Zn+2 + 1.0000 HCOOH = Zn(CHO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.9828 - -delta_h +140.698 kcal/mol - -analytic -1.1156e+001 -2.5823e-003 7.3093e+001 3.4639e+000 1.0064e+005 -# -Range: 0-300 - -# Zn(For)2, Zn(CHO2)2 - + 2.0000 HCOOH + 1.0000 Zn+2 = Zn(CHO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -4.5857 - -delta_h +245.726 kcal/mol - -analytic -7.1074e-001 -3.3021e-003 -9.4938e+002 -1.0872e+000 2.6619e+005 -# -Range: 0-300 - -# Zn(Gly)+, Zn(C2H4NO2)+ - + 1.0000 Zn+2 + 1.0000 C2H5NO2 = Zn(C2H4NO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -4.398 - -delta_h +151.609 kcal/mol - -analytic 1.4690e+000 6.2605e-003 -3.1652e+003 -1.7705e-001 2.9610e+005 -# -Range: 0-300 - -# Zn(Gly)2, Zn(C2H4NO2)2 - + 2.0000 C2H5NO2 + 1.0000 Zn+2 = Zn(C2H4NO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -9.7468 - -delta_h +267.408 kcal/mol - -analytic -6.7271e+000 5.7103e-003 -7.3518e+003 4.5306e+000 7.7709e+005 -# -Range: 0-300 - -# Zn(Glyc)+, Zn(CH3OCO2)+ - + 1.0000 Zn+2 + 1.0000 C2H4O3 = Zn(CH3OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.4536 - -delta_h +194.550 kcal/mol - -analytic -1.1705e+001 -8.4917e-004 -8.2775e+002 4.0500e+000 2.9059e+005 -# -Range: 0-300 - -# Zn(Glyc)2, Zn(CH3OCO2)2 - + 2.0000 C2H4O3 + 1.0000 Zn+2 = Zn(CH3OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -3.4371 - -delta_h +353.139 kcal/mol - -analytic 6.2982e-001 9.5823e-004 -3.9294e+003 -1.4746e-001 8.1885e+005 -# -Range: 0-300 - -# Zn(Lac)+, Zn(CH3CH2OCO2)+ - + 1.0000 Zn+2 + 1.0000 C3H6O3 = Zn(CH3CH2OCO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -1.6632 - -delta_h +200.064 kcal/mol - -analytic -1.2294e+001 1.2442e-003 -1.5665e+003 4.7943e+000 3.2586e+005 -# -Range: 0-300 - -# Zn(Lac)2, Zn(CH3CH2OCO2)2 - + 2.0000 C3H6O3 + 1.0000 Zn+2 = Zn(CH3CH2OCO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -3.9758 - -delta_h +364.728 kcal/mol - -analytic 3.8951e+000 2.6835e-003 -7.1188e+003 1.0404e+000 1.1253e+006 -# -Range: 0-300 - -# Zn(Pent)+, Zn(CH3(CH2)3CO2)+ - Zn+2 + 1.0000 C4H9COOH = Zn(CH3(CH2)3CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.4869 - -delta_h +172.896 kcal/mol - -analytic -1.1325e+001 4.3921e-003 -3.5920e+003 4.0708e+000 7.5781e+005 -# -Range: 0-300 - -# Zn(Pent)2, Zn(CH3(CH2)3CO2)2 - + 2.0000 C4H9COOH + 1.0000 Zn+2 = Zn(CH3(CH2)3CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -7.5243 - -delta_h +308.690 kcal/mol - -analytic -1.2210e+001 1.0120e-002 -1.1570e+004 6.6228e+000 2.1453e+006 -# -Range: 0-300 - -# Zn(Prop)+, Zn(CH3CH2CO2)+ - Zn+2 + 1.0000 C2H5COOH = Zn(CH3CH2CO2)+ + 1.0000 H+ - -llnl_gamma 3.0 - log_k -3.6467 - -delta_h +160.939 kcal/mol - -analytic -1.2581e+001 1.0699e-003 -1.9249e+003 4.0899e+000 4.4167e+005 -# -Range: 0-300 - -# Zn(Prop)2, Zn(CH3CH2CO2)2 - + 2.0000 C2H5COOH + 1.0000 Zn+2 = Zn(CH3CH2CO2)2 + 2.0000 H+ - -llnl_gamma 3.0 - log_k -7.8029 - -delta_h +285.915 kcal/mol - -analytic 5.0990e+000 6.7118e-003 -7.1926e+003 -2.0259e+000 1.2684e+006 -# -Range: 0-300 - -# a-Aminobutyric_acid, C4H9NO2 - + 2.0000 C2H5NO2 + 1.0000 H2O = C4H9NO2 + 1.5000 O2 + 1.0000 NH3 - -llnl_gamma 3.0 - log_k +8.5576 - -delta_h +138.180 kcal/mol - -analytic -1.4296e+002 -5.6984e-004 -2.6712e+004 5.0706e+001 -4.1677e+002 -# -Range: 0-300 - -# m-Toluate, C8H7O2- - + 4.0000 CH3COOH = C8H7O2- + 4.0000 H2O + 1.0000 H+ + 1.0000 O2 - -llnl_gamma 4.0 - log_k -1.9205 - -delta_h +95.350 kcal/mol - -analytic -2.1064e+002 -3.7768e-002 -1.3591e+004 7.7265e+001 -2.1201e+002 -# -Range: 0-300 - -# m-Toluic_acid, C8H8O2 - + 4.0000 CH3COOH = C8H8O2 + 4.0000 H2O + 1.0000 O2 - -llnl_gamma 3.0 - log_k +2.3383 - -delta_h +95.450 kcal/mol - -analytic -3.8131e+000 4.7688e-003 -2.3805e+004 1.3041e+000 6.1998e+005 -# -Range: 0-300 - -# n-Butane, C4H10 - + 2.0000 C2H6 + 0.5000 O2 = C4H10 + 1.0000 H2O - -llnl_gamma 3.0 - log_k -471.7285 - -delta_h +36.230 kcal/mol - -analytic -4.4434e+001 -1.4522e-002 1.4959e+004 1.6121e+001 -3.5819e+005 -# -Range: 0-300 - -# n-Butylbenzene, C6H5C4H9 -# + 6.0000 H2O + 5.0000 C6H6 = C6H5C4H9 + 3.0000 O2 -# does not balance -# -llnl_gamma 3.0 -# log_k -2907.6453 -# -delta_h +14.430 kcal/mol -# -analytic 6.8560e+002 1.2459e-001 -1.0249e+005 -2.5284e+002 2.3594e+006 -# -Range: 0-300 - -# n-Heptane, C7H16 - + 3.5000 C2H6 + 1.2500 O2 = C7H16 + 2.5000 H2O - -llnl_gamma 3.0 - log_k -797.97 - -delta_h +52.950 kcal/mol - -analytic 1.3006e+002 -5.8965e-003 2.2874e+004 -4.5370e+001 3.5689e+002 -# -Range: 0-300 - -# n-Heptylbenzene, C6H5C7H15 -# + 10.5000 H2O + 6.5000 C6H6 = C6H5C7H15 + 5.2500 O2 -# does not balance -# -llnl_gamma 3.0 -# log_k -3886.5811 -# -delta_h +31.090 kcal/mol -# -analytic -5.4784e+001 4.5194e-002 -1.1072e+005 8.0680e+000 -1.7277e+003 -# -Range: 0-300 - -# n-Hexane, C6H14 - + 3.0000 C2H6 + 1.0000 O2 = C6H14 + 2.0000 H2O - -llnl_gamma 3.0 - log_k -689.2922 - -delta_h +47.400 kcal/mol - -analytic -8.0362e+001 -2.8468e-002 2.9412e+004 2.9224e+001 -7.0316e+005 -# -Range: 0-300 - -# n-Hexylbenzene, C6H5C6H13 - + 3.0000 H2O + 2.0000 C6H6 = C6H5C6H13 + 1.5000 O2 - -llnl_gamma 3.0 - log_k -1186.7026 - -delta_h +25.590 kcal/mol - -analytic 3.5759e+002 6.3935e-002 -5.2899e+004 -1.3148e+002 1.2819e+006 -# -Range: 0-300 - -# n-Octane, C8H18 - + 4.0000 C2H6 + 1.5000 O2 = C8H18 + 3.0000 H2O - -llnl_gamma 3.0 - log_k -906.6918 - -delta_h +59.410 kcal/mol - -analytic -1.4173e+002 -4.6447e-002 4.5236e+004 5.1540e+001 -1.1006e+006 -# -Range: 0-300 - -# n-Octylbenzene, C6H5C8H17 -# + 12.0000 H2O + 7.0000 C6H6 = C6H5C8H17 + 6.0000 O2 -# does not balance -# -llnl_gamma 3.0 -# log_k -4212.6143 -# -delta_h +36.760 kcal/mol -# -analytic 1.2934e+003 2.4001e-001 -2.0402e+005 -4.7773e+002 4.5749e+006 -# -Range: 0-300 - -# n-Pentane, C5H12 - + 2.5000 C2H6 + 0.7500 O2 = C5H12 + 1.5000 H2O - -llnl_gamma 3.0 - log_k -580.4385 - -delta_h +41.560 kcal/mol - -analytic 8.4526e+000 -1.1432e-002 1.8295e+004 -2.8367e+000 -3.1818e+005 -# -Range: 0-300 - -# n-Pentylbenzene, C6H5C5H11 -# + 7.5000 H2O + 5.5000 C6H6 = C6H5C5H11 + 3.7500 O2 -# does not balance -# -llnl_gamma 3.0 -# log_k -3233.7886 -# -delta_h +19.750 kcal/mol -# -analytic 2.9887e+002 7.2990e-002 -9.9228e+004 -1.1348e+002 1.3767e+006 -# -Range: 0-300 - -# n-Propylbenzene, C6H5C3H7 - + 1.5000 H2O + 1.5000 C6H6 = C6H5C3H7 + 0.7500 O2 - -llnl_gamma 3.0 - log_k -860.618 - -delta_h +8.630 kcal/mol - -analytic -4.3768e+000 6.3937e-003 -1.5469e+004 0.0000e+000 0.0000e+000 -# -Range: 0-300 - -# o-Toluate, C8H7O2- - + 4.0000 CH3COOH = C8H7O2- + 4.0000 H2O + 1.0000 H+ + 1.0000 O2 - -llnl_gamma 4.0 - log_k -3.9069 - -delta_h +94.070 kcal/mol - -analytic -2.2819e+002 -3.9422e-002 -1.3238e+004 8.3275e+001 -2.0650e+002 -# -Range: 0-300 - -# o-Toluic_acid, C8H8O2 - + 4.0000 CH3COOH = C8H8O2 + 4.0000 H2O + 1.0000 O2 - -llnl_gamma 3.0 - log_k -642.3493 - -delta_h +92.640 kcal/mol - -analytic 8.2106e+001 1.6240e-002 -2.9218e+004 -2.9637e+001 8.9007e+005 -# -Range: 0-300 - -# p-Toluate, C8H7O2- - + 4.0000 CH3COOH = C8H7O2- + 4.0000 H2O + 1.0000 H+ + 1.0000 O2 - -llnl_gamma 4.0 - log_k -1.6786 - -delta_h +96.160 kcal/mol - -analytic -1.9101e+002 -3.8193e-002 -1.4330e+004 7.0482e+001 -2.2355e+002 -# -Range: 0-300 - -# p-Toluic_acid, C8H8O2 - + 4.0000 CH3COOH = C8H8O2 + 4.0000 H2O + 1.0000 O2 - -llnl_gamma 3.0 - log_k +2.6901 - -delta_h +96.190 kcal/mol - -analytic 1.5812e+002 2.5784e-002 -3.1991e+004 -5.7207e+001 1.0103e+006 -# -Range: 0-300 - -# U(But)+2, U(CH3(CH2)2CO2)+2 - 1.0000 U+3 + 1.0000 C3H7COOH = U(CH3(CH2)2CO2)+2 + 1.0000 H+ - -llnl_gamma 4.5 - log_k -2.1498 - -delta_h 248.272 kcal/mol - -analytic 4.8984E+01 2.2598E-02 -5.4323E+02 -2.2538E+01 1.6299E+00 -# -Range: 0-300 - -# U(But)2+, U(CH3(CH2)2CO2)2+ - 1.0000 U+3 + 2.0000 C3H7COOH = U(CH3(CH2)2CO2)2+ + 2.0000 H+ - -llnl_gamma 4.5 - log_k -4.9572 - -delta_h 377.871 kcal/mol - -analytic 7.8056E+01 4.5216E-02 -5.4214E+02 -3.8131E+01 1.6380E+00 -# -Range: 0-300 - -# U(For)+2, U(CHO2)+2 - 1.0000 U+3 + 1.0000 HCOOH = U(CHO2)+2 + 1.0000 H+ - -llnl_gamma 4.5 - log_k -1.0650 - -delta_h 221.372 kj/mol - -analytic 3.4236E+01 7.8056E+01 4.5216E-02 -5.4214E+02 -3.8131E+01 1.6380E+00 -# -Range: 0-300 - -# U(For)2+, U(CHO2)2+ - 1.0000 U+3 + 2.0000 HCOOH = U(CHO2)2+ + 2.0000 H+ - -llnl_gamma 4.0 - log_k -2.2378 - -delta_h 325.914 kj/mol - -analytic 3.4236E+01 3.5094E-03 -5.4368E+02 -1.4325E+01 1.6273E+00 -# -Range: 0-300 - -# U(Pent)+2, U(CH3(CH2)3CO2)+2 - 1.0000 U+3 + 1.0000 C4H9COOH = U(CH3(CH2)3CO2)+2 + 1.0000 H+ - -llnl_gamma 4.5 - log_k -2.1791 - -delta_h 254.046 kj/mol - -analytic 6.0007E+01 3.2104E-02 -5.4273E+02 -2.8145E+01 1.6343E+00 -# -Range: 0-300 - -# U(Prop)+2, U(CH3CH2CO2)+2 - 1.0000 U+3 + 1.0000 C2H5COOH = U(CH3CH2CO2)+2 + 1.0000 H+ - -llnl_gamma 4.5 - log_k -2.2084 - -delta_h 242.291 kj/mol - -analytic 4.5186E+01 2.0784E-02 -5.4323E+02 -2.0809E+01 1.6310E+00 -# -Range: 0-300 - -# U(Prop)2+, U(CH3CH2CO2)2+ - 1.0000 U+3 + 2.0000 C2H5COOH = U(CH3CH2CO2)2+ + 2.0000 H+ - -llnl_gamma 4.0 - log_k -5.3149 - -delta_h 366.155 kj/mol - -analytic 6.7383E+01 3.8662E-02 -5.4239E+02 -3.3175E+01 1.6373E+00 -# -Range: 0-300 - -3.0000 H+ + 1.0000 HCO3- + 1.0000 SO4-2 = CH3SH + 3.5 O2 # Methanethiol - -llnl_gamma 3.0 - log_k -242.047 # from supcrt92 -# Enthalpy of formation: -11.650 kcal/mol # from supcrt92 - -delta_H 360498 cal/mol # from supcrt92 - -analytic -2.03598E+03 -2.78169E-01 -6.13323E+02 7.59329E+02 1.13938E+00 -# -Range: 0-350 - -4.0000 H+ + 2.0000 HCO3- + 1.0000 SO4-2 = C2H5SH + 5.0 O2 # Ethanethiol - -llnl_gamma 3.0 - log_k -349.764 # from supcrt92 -# Enthalpy of formation: -17.820 kcal/mol # from supcrt92 - -delta_H 514876 cal/mol # from supcrt92 - -analytic -2.96331E+03 -4.22107E-01 -1.00319E+02 1.10720E+03 2.90155E-01 -# -Range: 0-350 - -5.0000 H+ + 3.0000 HCO3- + 1.0000 SO4-2 = C3H7SH + 6.5 O2 # Propanethiol - -llnl_gamma 3.0 - log_k -458.757 # from supcrt92 -# Enthalpy of formation: -23.320 kcal/mol # from supcrt92 - -delta_H 669924 cal/mol # from supcrt92 - -analytic -3.88470E+03 -5.63950E-01 -1.31641E+02 1.45265E+03 6.67442E-02 -# -Range: 0-350 - -6.0000 H+ + 4.0000 HCO3- + 1.0000 SO4-2 = C4H9SH + 8.0 O2 # Butanethiol - -llnl_gamma 3.0 - log_k -567.530 # from supcrt92 -# Enthalpy of formation: -28.630 kcal/mol # from supcrt92 - -delta_H 825162 cal/mol # from supcrt92 - -analytic -4.80261E+03 -7.05108E-01 -1.62840E+02 1.79669E+03 -1.59893E-01 -# -Range: 0-350 - -7.0000 H+ + 5.0000 HCO3- + 1.0000 SO4-2 = C5H11SH + 9.5 O2 # Pentanethiol - -llnl_gamma 3.0 - log_k -676.604 # from supcrt92 -# Enthalpy of formation: -34.530 kcal/mol # from supcrt92 - -delta_H 979810 cal/mol # from supcrt92 - -analytic -5.71970E+03 -8.46049E-01 -1.94013E+02 2.14026E+03 -3.61870E-01 -# -Range: 0-350 - -8.0000 H+ + 6.0000 HCO3- + 1.0000 SO4-2 = C6H13SH + 11.0 O2 # Hexanethiol - -llnl_gamma 3.0 - log_k -785.084 # from supcrt92 -# Enthalpy of formation: -40.200 kcal/mol # from supcrt92 - -delta_H 1134688 cal/mol # from supcrt92 - -analytic -6.63401E+03 -9.86521E-01 -2.25089E+02 2.48288E+03 -5.76590E-01 -# -Range: 0-350 - -9.0000 H+ + 7.0000 HCO3- + 1.0000 SO4-2 = C7H15SH + 12.5 O2 # Heptanethiol - -llnl_gamma 3.0 - log_k -893.762 # from supcrt92 -# Enthalpy of formation: -45.870 kcal/mol # from supcrt92 - -delta_H 1289566 cal/mol # from supcrt92 - -analytic -7.55009E+03 -1.12735E+00 -2.56223E+02 2.82618E+03 -8.06879E-01 -# -Range: 0-350 - -10.0000 H+ + 8.0000 HCO3- + 1.0000 SO4-2 = C8H17SH + 14.0 O2 # Octanethiol - -llnl_gamma 3.0 - log_k -1002.439 # from supcrt92 -# Enthalpy of formation: -51.540 kcal/mol # from supcrt92 - -delta_H 1444444 cal/mol # from supcrt92 - -analytic -8.46618E+03 -1.26818E+00 -2.87362E+02 3.16949E+03 -1.03755E+00 -# -Range: 0-350 - -11.0000 H+ + 9.0000 HCO3- + 1.0000 SO4-2 = C9H19SH + 15.5 O2 # Nonanethiol - -llnl_gamma 3.0 - log_k -1111.117 # from supcrt92 -# Enthalpy of formation: -57.210 kcal/mol # from supcrt92 - -delta_H 1599322 cal/mol # from supcrt92 - -analytic -9.38233E+03 -1.40904E+00 -3.18508E+02 3.51283E+03 -1.24321E+00 -# -Range: 0-350 - -12.0000 H+ + 10.0000 HCO3- + 1.0000 SO4-2 = C10H21SH + 17.0 O2 # Decanethiol - -llnl_gamma 3.0 - log_k -1219.795 # from supcrt92 -# Enthalpy of formation: -62.880 kcal/mol # from supcrt92 - -delta_H 1754200 cal/mol # from supcrt92 - -analytic -1.02985E+04 -1.54990E+00 -3.49643E+02 3.85617E+03 -1.48034E+00 -# -Range: 0-350 - -PHASES - -Toluene(l) # from J.Thom - C7H8 = C7H8 - log_k -2.2639168374931 - -analytic 1.9804E+01 2.0653E-02 1.5436E+00 -1.1409E+01 2.8885E-03 - -Toluene(g) # from J.Thom - C7H8 = C7H8 - log_k -.67116 - -analytic 7.43133e1 3.42616e-2 2.40651e0 -3.44352e1 -4.36135e0 - -CH4(g) # from J.Thom - CH4 = CH4 - log_k -2.8502 - -delta_H -13.0959 kJ/mol # Calculated enthalpy of reaction CH4(g) - -analytic -2.4027e+001 4.7146e-003 3.7227e+002 6.4264e+000 2.3362e+005 - -#################################### - -#End of data entered Feb. 4, 2011 - -################################# - -# 1122 minerals - -(UO2)2As2O7 - (UO2)2As2O7 +2.0000 H+ +1.0000 H2O = + 2.0000 H2AsO4- + 2.0000 UO2++ - log_k 7.7066 - -delta_H -145.281 kJ/mol # Calculated enthalpy of reaction (UO2)2As2O7 -# Enthalpy of formation: -3426 kJ/mol - -analytic -1.6147e+002 -6.3487e-002 1.0052e+004 6.2384e+001 1.5691e+002 -# -Range: 0-300 - -(UO2)2Cl3 - (UO2)2Cl3 = + 1.0000 UO2+ + 1.0000 UO2++ + 3.0000 Cl- - log_k 12.7339 - -delta_H -140.866 kJ/mol # Calculated enthalpy of reaction (UO2)2Cl3 -# Enthalpy of formation: -2404.5 kJ/mol - -analytic -2.3895e+002 -9.2925e-002 1.1722e+004 9.6999e+001 1.8298e+002 -# -Range: 0-300 - -(UO2)2P2O7 - (UO2)2P2O7 +1.0000 H2O = + 2.0000 HPO4-- + 2.0000 UO2++ - log_k -14.6827 - -delta_H -103.726 kJ/mol # Calculated enthalpy of reaction (UO2)2P2O7 -# Enthalpy of formation: -4232.6 kJ/mol - -analytic -3.4581e+002 -1.3987e-001 1.0703e+004 1.3613e+002 1.6712e+002 -# -Range: 0-300 - -(UO2)3(AsO4)2 - (UO2)3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 UO2++ - log_k 9.3177 - -delta_H -186.72 kJ/mol # Calculated enthalpy of reaction (UO2)3(AsO4)2 -# Enthalpy of formation: -4689.4 kJ/mol - -analytic -1.9693e+002 -7.3236e-002 1.2936e+004 7.4631e+001 2.0192e+002 -# -Range: 0-300 - -(UO2)3(PO4)2 - (UO2)3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 UO2++ - log_k -14.0241 - -delta_H -149.864 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2 -# Enthalpy of formation: -5491.3 kJ/mol - -analytic -3.6664e+002 -1.4347e-001 1.3486e+004 1.4148e+002 2.1054e+002 -# -Range: 0-300 - -(UO2)3(PO4)2:4H2O - (UO2)3(PO4)2:4H2O +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 UO2++ + 4.0000 H2O - log_k -27.0349 - -delta_H -45.4132 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2:4H2O -# Enthalpy of formation: -6739.1 kJ/mol - -analytic -1.5721e+002 -4.1375e-002 5.2046e+003 5.0531e+001 8.8434e+001 -# -Range: 0-200 - -(VO)3(PO4)2 - (VO)3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 VO++ - log_k 48.7864 - -delta_H 0 # Not possible to calculate enthalpy of reaction (VO)3(PO4)2 -# Enthalpy of formation: 0 kcal/mol - -Acanthite - Ag2S +1.0000 H+ = + 1.0000 HS- + 2.0000 Ag+ - log_k -36.0346 - -delta_H 226.982 kJ/mol # Calculated enthalpy of reaction Acanthite -# Enthalpy of formation: -7.55 kcal/mol - -analytic -1.6067e+002 -4.7139e-002 -7.4522e+003 6.6140e+001 -1.1624e+002 -# -Range: 0-300 - -Afwillite - Ca3Si2O4(OH)6 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 Ca++ + 6.0000 H2O - log_k 60.0452 - -delta_H -316.059 kJ/mol # Calculated enthalpy of reaction Afwillite -# Enthalpy of formation: -1143.31 kcal/mol - -analytic 1.8353e+001 1.9014e-003 1.8478e+004 -6.6311e+000 -4.0227e+005 -# -Range: 0-300 - -Ag - Ag +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Ag+ - log_k 7.9937 - -delta_H -34.1352 kJ/mol # Calculated enthalpy of reaction Ag -# Enthalpy of formation: 0 kcal/mol - -analytic -1.4144e+001 -3.8466e-003 2.2642e+003 6.3388e+000 3.5334e+001 -# -Range: 0-300 - -Ag3PO4 - Ag3PO4 +1.0000 H+ = + 1.0000 HPO4-- + 3.0000 Ag+ - log_k -5.2282 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ag3PO4 -# Enthalpy of formation: 0 kcal/mol - -Ahlfeldite - NiSeO3:2H2O = + 1.0000 Ni++ + 1.0000 SeO3-- + 2.0000 H2O - log_k -4.4894 - -delta_H -25.7902 kJ/mol # Calculated enthalpy of reaction Ahlfeldite -# Enthalpy of formation: -265.07 kcal/mol - -analytic -2.6210e+001 -1.6952e-002 1.0405e+003 9.4054e+000 1.7678e+001 -# -Range: 0-200 - -Akermanite - Ca2MgSi2O7 +6.0000 H+ = + 1.0000 Mg++ + 2.0000 Ca++ + 2.0000 SiO2 + 3.0000 H2O - log_k 45.3190 - -delta_H -288.575 kJ/mol # Calculated enthalpy of reaction Akermanite -# Enthalpy of formation: -926.497 kcal/mol - -analytic -4.8295e+001 -8.5613e-003 2.0880e+004 1.3798e+001 -7.1975e+005 -# -Range: 0-300 - -Al - Al +3.0000 H+ +0.7500 O2 = + 1.0000 Al+++ + 1.5000 H2O - log_k 149.9292 - -delta_H -958.059 kJ/mol # Calculated enthalpy of reaction Al -# Enthalpy of formation: 0 kJ/mol - -analytic -1.8752e+002 -4.6187e-002 5.7127e+004 6.6270e+001 -3.8952e+005 -# -Range: 0-300 - -Al2(SO4)3 - Al2(SO4)3 = + 2.0000 Al+++ + 3.0000 SO4-- - log_k 19.0535 - -delta_H -364.566 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3 -# Enthalpy of formation: -3441.04 kJ/mol - -analytic -6.1001e+002 -2.4268e-001 2.9194e+004 2.4383e+002 4.5573e+002 -# -Range: 0-300 - -Al2(SO4)3:6H2O - Al2(SO4)3:6H2O = + 2.0000 Al+++ + 3.0000 SO4-- + 6.0000 H2O - log_k 1.6849 - -delta_H -208.575 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3:6H2O -# Enthalpy of formation: -5312.06 kJ/mol - -analytic -7.1642e+002 -2.4552e-001 2.6064e+004 2.8441e+002 4.0691e+002 -# -Range: 0-300 - -AlF3 - AlF3 = + 1.0000 Al+++ + 3.0000 F- - log_k -17.2089 - -delta_H -34.0441 kJ/mol # Calculated enthalpy of reaction AlF3 -# Enthalpy of formation: -1510.4 kJ/mol - -analytic -3.9865e+002 -1.3388e-001 1.0211e+004 1.5642e+002 1.5945e+002 -# -Range: 0-300 - -Alabandite - MnS +1.0000 H+ = + 1.0000 HS- + 1.0000 Mn++ - log_k -0.3944 - -delta_H -23.3216 kJ/mol # Calculated enthalpy of reaction Alabandite -# Enthalpy of formation: -51 kcal/mol - -analytic -1.5515e+002 -4.8820e-002 4.9049e+003 6.1765e+001 7.6583e+001 -# -Range: 0-300 - -Alamosite - PbSiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 Pb++ + 1.0000 SiO2 - log_k 5.6733 - -delta_H -16.5164 kJ/mol # Calculated enthalpy of reaction Alamosite -# Enthalpy of formation: -1146.1 kJ/mol - -analytic 2.9941e+002 6.7871e-002 -8.1706e+003 -1.1582e+002 -1.3885e+002 -# -Range: 0-200 - -Albite - NaAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 3.0000 SiO2 - log_k 2.7645 - -delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite -# Enthalpy of formation: -939.68 kcal/mol - -analytic -1.1694e+001 1.4429e-002 1.3784e+004 -7.2866e+000 -1.6136e+006 -# -Range: 0-300 - -Albite_high - NaAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 3.0000 SiO2 - log_k 4.0832 - -delta_H -62.8562 kJ/mol # Calculated enthalpy of reaction Albite_high -# Enthalpy of formation: -937.05 kcal/mol - -analytic -1.8957e+001 1.3726e-002 1.4801e+004 -4.9732e+000 -1.6442e+006 -# -Range: 0-300 - -Albite_low - NaAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 3.0000 SiO2 - log_k 2.7645 - -delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite_low -# Enthalpy of formation: -939.68 kcal/mol - -analytic -1.2860e+001 1.4481e-002 1.3913e+004 -6.9417e+000 -1.6256e+006 -# -Range: 0-300 - -Alstonite - BaCa(CO3)2 +2.0000 H+ = + 1.0000 Ba++ + 1.0000 Ca++ + 2.0000 HCO3- - log_k 2.5843 - -delta_H 0 # Not possible to calculate enthalpy of reaction Alstonite -# Enthalpy of formation: 0 kcal/mol - -Alum-K - KAl(SO4)2:12H2O = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 SO4-- + 12.0000 H2O - log_k -4.8818 - -delta_H 14.4139 kJ/mol # Calculated enthalpy of reaction Alum-K -# Enthalpy of formation: -1447 kcal/mol - -analytic -8.8025e+002 -2.5706e-001 2.2399e+004 3.5434e+002 3.4978e+002 -# -Range: 0-300 - -Alunite - KAl3(OH)6(SO4)2 +6.0000 H+ = + 1.0000 K+ + 2.0000 SO4-- + 3.0000 Al+++ + 6.0000 H2O - log_k -0.3479 - -delta_H -231.856 kJ/mol # Calculated enthalpy of reaction Alunite -# Enthalpy of formation: -1235.6 kcal/mol - -analytic -6.8581e+002 -2.2455e-001 2.6886e+004 2.6758e+002 4.1973e+002 -# -Range: 0-300 - -Am - Am +3.0000 H+ +0.7500 O2 = + 1.0000 Am+++ + 1.5000 H2O - log_k 169.3900 - -delta_H -1036.36 kJ/mol # Calculated enthalpy of reaction Am -# Enthalpy of formation: 0 kJ/mol - -analytic -6.7924e+000 -8.9873e-003 5.3327e+004 0.0000e+000 0.0000e+000 -# -Range: 0-300 - -Am(OH)3 - Am(OH)3 +3.0000 H+ = + 1.0000 Am+++ + 3.0000 H2O - log_k 15.2218 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3 -# Enthalpy of formation: 0 kcal/mol - -Am(OH)3(am) - Am(OH)3 +3.0000 H+ = + 1.0000 Am+++ + 3.0000 H2O - log_k 17.0217 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3(am) -# Enthalpy of formation: 0 kcal/mol - -Am2(CO3)3 - Am2(CO3)3 +3.0000 H+ = + 2.0000 Am+++ + 3.0000 HCO3- - log_k -2.3699 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am2(CO3)3 -# Enthalpy of formation: 0 kcal/mol - -Am2C3 - Am2C3 +4.5000 O2 +3.0000 H+ = + 2.0000 Am+++ + 3.0000 HCO3- - log_k 503.9594 - -delta_H -3097.6 kJ/mol # Calculated enthalpy of reaction Am2C3 -# Enthalpy of formation: -151 kJ/mol - -analytic 3.3907e+002 -4.2636e-003 1.4463e+005 -1.2891e+002 2.4559e+003 -# -Range: 0-200 - -Am2O3 - Am2O3 +6.0000 H+ = + 2.0000 Am+++ + 3.0000 H2O - log_k 51.7905 - -delta_H -400.515 kJ/mol # Calculated enthalpy of reaction Am2O3 -# Enthalpy of formation: -1690.4 kJ/mol - -analytic -9.2044e+001 -1.8883e-002 2.3028e+004 2.9192e+001 3.5935e+002 -# -Range: 0-300 - -AmBr3 - AmBr3 = + 1.0000 Am+++ + 3.0000 Br- - log_k 21.7826 - -delta_H -171.21 kJ/mol # Calculated enthalpy of reaction AmBr3 -# Enthalpy of formation: -810 kJ/mol - -analytic 1.0121e+001 -3.0622e-002 6.1964e+003 0.0000e+000 0.0000e+000 -# -Range: 0-200 - -AmCl3 - AmCl3 = + 1.0000 Am+++ + 3.0000 Cl- - log_k 14.3513 - -delta_H -140.139 kJ/mol # Calculated enthalpy of reaction AmCl3 -# Enthalpy of formation: -977.8 kJ/mol - -analytic -1.5000e+001 -3.6701e-002 5.2281e+003 9.1942e+000 8.8785e+001 -# -Range: 0-200 - -AmF3 - AmF3 = + 1.0000 Am+++ + 3.0000 F- - log_k -13.1190 - -delta_H -34.7428 kJ/mol # Calculated enthalpy of reaction AmF3 -# Enthalpy of formation: -1588 kJ/mol - -analytic -4.0514e+001 -3.7312e-002 4.1626e+002 1.4999e+001 7.0827e+000 -# -Range: 0-200 - -AmF4 - AmF4 = + 1.0000 Am++++ + 4.0000 F- - log_k -25.1354 - -delta_H -37.3904 kJ/mol # Calculated enthalpy of reaction AmF4 -# Enthalpy of formation: -1710 kJ/mol - -analytic -4.9592e+001 -4.5210e-002 -9.7251e+001 1.5457e+001 -1.6348e+000 -# -Range: 0-200 - -AmH2 - AmH2 +2.0000 H+ +1.0000 O2 = + 1.0000 Am++ + 2.0000 H2O - log_k 128.4208 - -delta_H -738.376 kJ/mol # Calculated enthalpy of reaction AmH2 -# Enthalpy of formation: -175.8 kJ/mol - -analytic 3.1175e+001 -1.4062e-002 3.6259e+004 -8.1600e+000 5.6578e+002 -# -Range: 0-300 - -AmI3 - AmI3 = + 1.0000 Am+++ + 3.0000 I- - log_k 24.7301 - -delta_H -175.407 kJ/mol # Calculated enthalpy of reaction AmI3 -# Enthalpy of formation: -612 kJ/mol - -analytic -1.3886e+001 -3.6651e-002 7.2094e+003 1.0247e+001 1.2243e+002 -# -Range: 0-200 - -AmO2 - AmO2 +4.0000 H+ = + 1.0000 Am++++ + 2.0000 H2O - log_k -9.4203 - -delta_H -45.4767 kJ/mol # Calculated enthalpy of reaction AmO2 -# Enthalpy of formation: -932.2 kJ/mol - -analytic -7.4658e+001 -1.1661e-002 4.2059e+003 2.2070e+001 6.5650e+001 -# -Range: 0-300 - -AmOBr - AmOBr +2.0000 H+ = + 1.0000 Am+++ + 1.0000 Br- + 1.0000 H2O - log_k 13.7637 - -delta_H -131.042 kJ/mol # Calculated enthalpy of reaction AmOBr -# Enthalpy of formation: -893 kJ/mol - -analytic -4.4394e+001 -1.7071e-002 7.3438e+003 1.5605e+001 1.2472e+002 -# -Range: 0-200 - -AmOCl - AmOCl +2.0000 H+ = + 1.0000 Am+++ + 1.0000 Cl- + 1.0000 H2O - log_k 11.3229 - -delta_H -119.818 kJ/mol # Calculated enthalpy of reaction AmOCl -# Enthalpy of formation: -949.8 kJ/mol - -analytic -1.2101e+002 -4.1027e-002 8.6801e+003 4.6651e+001 1.3548e+002 -# -Range: 0-300 - -AmOHCO3 - AmOHCO3 +2.0000 H+ = + 1.0000 Am+++ + 1.0000 H2O + 1.0000 HCO3- - log_k 3.1519 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmOHCO3 -# Enthalpy of formation: 0 kcal/mol - -AmPO4(am) - AmPO4 +1.0000 H+ = + 1.0000 Am+++ + 1.0000 HPO4-- - log_k -12.4682 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmPO4(am) -# Enthalpy of formation: 0 kcal/mol - -Amesite-14A - Mg4Al4Si2O10(OH)8 +20.0000 H+ = + 2.0000 SiO2 + 4.0000 Al+++ + 4.0000 Mg++ + 14.0000 H2O - log_k 75.4571 - -delta_H -797.098 kJ/mol # Calculated enthalpy of reaction Amesite-14A -# Enthalpy of formation: -2145.67 kcal/mol - -analytic -5.4326e+002 -1.4144e-001 5.4150e+004 1.9361e+002 8.4512e+002 -# -Range: 0-300 - -Analcime - Na.96Al.96Si2.04O6:H2O +3.8400 H+ = + 0.9600 Al+++ + 0.9600 Na+ + 2.0400 SiO2 + 2.9200 H2O - log_k 6.1396 - -delta_H -75.844 kJ/mol # Calculated enthalpy of reaction Analcime -# Enthalpy of formation: -3296.86 kJ/mol - -analytic -6.8694e+000 6.6052e-003 9.8260e+003 -4.8540e+000 -8.8780e+005 -# -Range: 0-300 - -Analcime-dehy - Na.96Al.96Si2.04O6 +3.8400 H+ = + 0.9600 Al+++ + 0.9600 Na+ + 1.9200 H2O + 2.0400 SiO2 - log_k 12.5023 - -delta_H -116.641 kJ/mol # Calculated enthalpy of reaction Analcime-dehy -# Enthalpy of formation: -2970.23 kJ/mol - -analytic -7.1134e+000 5.6181e-003 1.2185e+004 -5.0295e+000 -9.3890e+005 -# -Range: 0-300 - -Anatase - TiO2 +2.0000 H2O = + 1.0000 Ti(OH)4 - log_k -8.5586 - -delta_H 0 # Not possible to calculate enthalpy of reaction Anatase -# Enthalpy of formation: -939.942 kJ/mol - -Andalusite - Al2SiO5 +6.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 3.0000 H2O - log_k 15.9445 - -delta_H -235.233 kJ/mol # Calculated enthalpy of reaction Andalusite -# Enthalpy of formation: -615.866 kcal/mol - -analytic -7.1115e+001 -3.2234e-002 1.2308e+004 2.2357e+001 1.9208e+002 -# -Range: 0-300 - -Andradite - Ca3Fe2(SiO4)3 +12.0000 H+ = + 2.0000 Fe+++ + 3.0000 Ca++ + 3.0000 SiO2 + 6.0000 H2O - log_k 33.3352 - -delta_H -301.173 kJ/mol # Calculated enthalpy of reaction Andradite -# Enthalpy of formation: -1380.35 kcal/mol - -analytic 1.3884e+001 -2.3886e-002 1.5314e+004 -8.1606e+000 -4.2193e+005 -# -Range: 0-300 - -Anglesite - PbSO4 = + 1.0000 Pb++ + 1.0000 SO4-- - log_k -7.8527 - -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Anglesite -# Enthalpy of formation: -219.87 kcal/mol - -analytic -1.8583e+002 -7.3849e-002 2.8528e+003 7.6936e+001 4.4570e+001 -# -Range: 0-300 - -Anhydrite - CaSO4 = + 1.0000 Ca++ + 1.0000 SO4-- - log_k -4.3064 - -delta_H -18.577 kJ/mol # Calculated enthalpy of reaction Anhydrite -# Enthalpy of formation: -342.76 kcal/mol - -analytic -2.0986e+002 -7.8823e-002 5.0969e+003 8.5642e+001 7.9594e+001 -# -Range: 0-300 - -Annite - KFe3AlSi3O10(OH)2 +10.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 3.0000 Fe++ + 3.0000 SiO2 + 6.0000 H2O - log_k 29.4693 - -delta_H -259.964 kJ/mol # Calculated enthalpy of reaction Annite -# Enthalpy of formation: -1232.19 kcal/mol - -analytic -4.0186e+001 -1.4238e-002 1.8929e+004 7.9859e+000 -8.4343e+005 -# -Range: 0-300 - -Anorthite - CaAl2(SiO4)2 +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 2.0000 SiO2 + 4.0000 H2O - log_k 26.5780 - -delta_H -303.039 kJ/mol # Calculated enthalpy of reaction Anorthite -# Enthalpy of formation: -1007.55 kcal/mol - -analytic 3.9717e-001 -1.8751e-002 1.4897e+004 -6.3078e+000 -2.3885e+005 -# -Range: 0-300 - -Antarcticite - CaCl2:6H2O = + 1.0000 Ca++ + 2.0000 Cl- + 6.0000 H2O - log_k 4.0933 - -delta_H 0 # Not possible to calculate enthalpy of reaction Antarcticite -# Enthalpy of formation: 0 kcal/mol - -Anthophyllite - Mg7Si8O22(OH)2 +14.0000 H+ = + 7.0000 Mg++ + 8.0000 H2O + 8.0000 SiO2 - log_k 66.7965 - -delta_H -483.486 kJ/mol # Calculated enthalpy of reaction Anthophyllite -# Enthalpy of formation: -2888.75 kcal/mol - -analytic -1.2865e+002 1.9705e-002 5.4853e+004 1.9444e+001 -3.8080e+006 -# -Range: 0-300 - -Antigorite -# Mg48Si24O85(OH)62 +96.0000 H+ = + 34.0000 SiO2 + 48.0000 Mg++ + 79.0000 H2O - Mg48Si34O85(OH)62 +96.0000 H+ = + 34.0000 SiO2 + 48.0000 Mg++ + 79.0000 H2O - log_k 477.1943 - -delta_H -3364.43 kJ/mol # Calculated enthalpy of reaction Antigorite -# Enthalpy of formation: -17070.9 kcal/mol - -analytic -8.1630e+002 -6.7780e-002 2.5998e+005 2.2029e+002 -9.3275e+006 -# -Range: 0-300 - -Antlerite - Cu3(SO4)(OH)4 +4.0000 H+ = + 1.0000 SO4-- + 3.0000 Cu++ + 4.0000 H2O - log_k 8.7302 - -delta_H 0 # Not possible to calculate enthalpy of reaction Antlerite -# Enthalpy of formation: 0 kcal/mol - -Aphthitalite - NaK3(SO4)2 = + 1.0000 Na+ + 2.0000 SO4-- + 3.0000 K+ - log_k -3.8878 - -delta_H 0 # Not possible to calculate enthalpy of reaction Aphthitalite -# Enthalpy of formation: 0 kcal/mol - -Aragonite - CaCO3 +1.0000 H+ = + 1.0000 Ca++ + 1.0000 HCO3- - log_k 1.9931 - -delta_H -25.8027 kJ/mol # Calculated enthalpy of reaction Aragonite -# Enthalpy of formation: -288.531 kcal/mol - -analytic -1.4934e+002 -4.8043e-002 4.9089e+003 6.0284e+001 7.6644e+001 -# -Range: 0-300 - -Arcanite - K2SO4 = + 1.0000 SO4-- + 2.0000 K+ - log_k -1.8008 - -delta_H 23.836 kJ/mol # Calculated enthalpy of reaction Arcanite -# Enthalpy of formation: -1437.78 kJ/mol - -analytic -1.6428e+002 -6.7762e-002 1.9879e+003 7.1116e+001 3.1067e+001 -# -Range: 0-300 - -Arsenolite - As2O3 +3.0000 H2O = + 2.0000 H+ + 2.0000 H2AsO3- - log_k -19.8365 - -delta_H 84.5449 kJ/mol # Calculated enthalpy of reaction Arsenolite -# Enthalpy of formation: -656.619 kJ/mol - -analytic 5.1917e+000 -1.9397e-002 -6.0894e+003 4.7458e-001 -1.0341e+002 -# -Range: 0-200 - -Arsenopyrite - FeAsS +1.5000 H2O +0.5000 H+ = + 0.5000 AsH3 + 0.5000 H2AsO3- + 1.0000 Fe++ + 1.0000 HS- - log_k -14.4453 - -delta_H 28.0187 kJ/mol # Calculated enthalpy of reaction Arsenopyrite -# Enthalpy of formation: -42.079 kJ/mol - -Artinite - Mg2CO3(OH)2:3H2O +3.0000 H+ = + 1.0000 HCO3- + 2.0000 Mg++ + 5.0000 H2O - log_k 19.6560 - -delta_H -130.432 kJ/mol # Calculated enthalpy of reaction Artinite -# Enthalpy of formation: -698.043 kcal/mol - -analytic -2.8614e+002 -6.7344e-002 1.5230e+004 1.1104e+002 2.3773e+002 -# -Range: 0-300 - -As - As +1.5000 H2O +0.7500 O2 = + 1.0000 H+ + 1.0000 H2AsO3- - log_k 42.7079 - -delta_H -276.937 kJ/mol # Calculated enthalpy of reaction As -# Enthalpy of formation: 0 kJ/mol - -analytic -3.4700e+001 -3.1772e-002 1.3788e+004 1.6411e+001 2.1517e+002 -# -Range: 0-300 - -As2O5 - As2O5 +3.0000 H2O = + 2.0000 H+ + 2.0000 H2AsO4- - log_k 2.1601 - -delta_H -36.7345 kJ/mol # Calculated enthalpy of reaction As2O5 -# Enthalpy of formation: -924.87 kJ/mol - -analytic -1.4215e+002 -6.3459e-002 4.1222e+003 6.0369e+001 6.4365e+001 -# -Range: 0-300 - -As4O6(cubi) - As4O6 +6.0000 H2O = + 4.0000 H+ + 4.0000 H2AsO3- - log_k -39.7636 - -delta_H 169.792 kJ/mol # Calculated enthalpy of reaction As4O6(cubi) -# Enthalpy of formation: -1313.94 kJ/mol - -analytic -2.6300e+002 -1.1822e-001 -4.9004e+003 1.1108e+002 -7.6389e+001 -# -Range: 0-300 - -As4O6(mono) - As4O6 +6.0000 H2O = + 4.0000 H+ + 4.0000 H2AsO3- - log_k -40.0375 - -delta_H 165.452 kJ/mol # Calculated enthalpy of reaction As4O6(mono) -# Enthalpy of formation: -1309.6 kJ/mol - -analytic 9.2518e+000 -3.8823e-002 -1.1985e+004 9.9966e-001 -2.0352e+002 -# -Range: 0-200 - -Atacamite - Cu4Cl2(OH)6 +6.0000 H+ = + 2.0000 Cl- + 4.0000 Cu++ + 6.0000 H2O - log_k 14.2836 - -delta_H -132.001 kJ/mol # Calculated enthalpy of reaction Atacamite -# Enthalpy of formation: -1654.43 kJ/mol - -analytic -2.6623e+002 -4.8121e-002 1.5315e+004 9.8395e+001 2.6016e+002 -# -Range: 0-200 - -Au - Au +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Au+ - log_k -7.0864 - -delta_H 59.189 kJ/mol # Calculated enthalpy of reaction Au -# Enthalpy of formation: 0 kcal/mol - -analytic -7.6610e-001 -2.8520e-003 -3.0861e+003 1.9705e+000 -4.8156e+001 -# -Range: 0-300 - -Autunite-H - H2(UO2)2(PO4)2 = + 2.0000 HPO4-- + 2.0000 UO2++ - log_k -25.3372 - -delta_H -31.8599 kJ/mol # Calculated enthalpy of reaction Autunite-H -# Enthalpy of formation: -4590.3 kJ/mol - -analytic -3.2179e+001 -3.8038e-002 -6.8629e+002 8.2724e+000 -1.1644e+001 -# -Range: 0-200 - -Azurite - Cu3(CO3)2(OH)2 +4.0000 H+ = + 2.0000 H2O + 2.0000 HCO3- + 3.0000 Cu++ - log_k 9.1607 - -delta_H -122.298 kJ/mol # Calculated enthalpy of reaction Azurite -# Enthalpy of formation: -390.1 kcal/mol - -analytic -4.4042e+002 -1.1934e-001 1.8053e+004 1.7158e+002 2.8182e+002 -# -Range: 0-300 - -B - B +1.5000 H2O +0.7500 O2 = + 1.0000 B(OH)3 - log_k 109.5654 - -delta_H -636.677 kJ/mol # Calculated enthalpy of reaction B -# Enthalpy of formation: 0 kJ/mol - -analytic 8.0471e+001 1.2577e-003 2.9653e+004 -2.8593e+001 4.6268e+002 -# -Range: 0-300 - -B2O3 - B2O3 +3.0000 H2O = + 2.0000 B(OH)3 - log_k 5.5464 - -delta_H -18.0548 kJ/mol # Calculated enthalpy of reaction B2O3 -# Enthalpy of formation: -1273.5 kJ/mol - -analytic 9.0905e+001 5.5365e-003 -2.6629e+003 -3.1553e+001 -4.1578e+001 -# -Range: 0-300 - -Ba - Ba +2.0000 H+ +0.5000 O2 = + 1.0000 Ba++ + 1.0000 H2O - log_k 141.2465 - -delta_H -817.416 kJ/mol # Calculated enthalpy of reaction Ba -# Enthalpy of formation: 0 kJ/mol - -analytic -2.5033e+001 -1.3917e-002 4.2849e+004 1.0786e+001 6.6863e+002 -# -Range: 0-300 - -Ba(OH)2:8H2O - Ba(OH)2:8H2O +2.0000 H+ = + 1.0000 Ba++ + 10.0000 H2O - log_k 24.4911 - -delta_H -55.4363 kJ/mol # Calculated enthalpy of reaction Ba(OH)2:8H2O -# Enthalpy of formation: -3340.59 kJ/mol - -analytic -2.3888e+002 -1.5791e-003 1.4097e+004 8.7518e+001 2.3947e+002 -# -Range: 0-200 - -Ba2Si3O8 - Ba2Si3O8 +4.0000 H+ = + 2.0000 Ba++ + 2.0000 H2O + 3.0000 SiO2 - log_k 23.3284 - -delta_H -95.3325 kJ/mol # Calculated enthalpy of reaction Ba2Si3O8 -# Enthalpy of formation: -4184.73 kJ/mol - -analytic -8.7226e+001 9.3125e-003 2.3147e+004 2.2012e+001 -2.1714e+006 -# -Range: 0-300 - -Ba2SiO4 - Ba2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Ba++ + 2.0000 H2O - log_k 44.5930 - -delta_H -237.206 kJ/mol # Calculated enthalpy of reaction Ba2SiO4 -# Enthalpy of formation: -2287.46 kJ/mol - -analytic -7.0350e+000 -5.1744e-003 1.4786e+004 3.1091e+000 -3.6972e+005 -# -Range: 0-300 - -Ba2U2O7 - Ba2U2O7 +6.0000 H+ = + 2.0000 Ba++ + 2.0000 UO2+ + 3.0000 H2O - log_k 36.4635 - -delta_H -243.057 kJ/mol # Calculated enthalpy of reaction Ba2U2O7 -# Enthalpy of formation: -3740 kJ/mol - -analytic -9.2562e+001 5.3866e-003 1.6852e+004 2.8647e+001 2.8621e+002 -# -Range: 0-200 - -Ba3UO6 - Ba3UO6 +8.0000 H+ = + 1.0000 UO2++ + 3.0000 Ba++ + 4.0000 H2O - log_k 94.3709 - -delta_H -564.885 kJ/mol # Calculated enthalpy of reaction Ba3UO6 -# Enthalpy of formation: -3210.4 kJ/mol - -analytic -1.3001e+002 -1.7395e-002 3.3977e+004 4.6715e+001 5.7703e+002 -# -Range: 0-200 - -BaBr2 - BaBr2 = + 1.0000 Ba++ + 2.0000 Br- - log_k 5.6226 - -delta_H -23.3887 kJ/mol # Calculated enthalpy of reaction BaBr2 -# Enthalpy of formation: -757.262 kJ/mol - -analytic -1.7689e+002 -7.1918e-002 4.7187e+003 7.6010e+001 7.3683e+001 -# -Range: 0-300 - -BaBr2:2H2O - BaBr2:2H2O = + 1.0000 Ba++ + 2.0000 Br- + 2.0000 H2O - log_k 2.2523 - -delta_H 13.7736 kJ/mol # Calculated enthalpy of reaction BaBr2:2H2O -# Enthalpy of formation: -1366.1 kJ/mol - -analytic -1.5506e+001 -1.6281e-002 -8.5727e+002 1.0296e+001 -1.4552e+001 -# -Range: 0-200 - -BaCl2 - BaCl2 = + 1.0000 Ba++ + 2.0000 Cl- - log_k 2.2707 - -delta_H -13.1563 kJ/mol # Calculated enthalpy of reaction BaCl2 -# Enthalpy of formation: -858.647 kJ/mol - -analytic -2.0393e+002 -7.8925e-002 4.8846e+003 8.6204e+001 7.6280e+001 -# -Range: 0-300 - -BaCl2:2H2O - BaCl2:2H2O = + 1.0000 Ba++ + 2.0000 Cl- + 2.0000 H2O - log_k 0.2459 - -delta_H 16.558 kJ/mol # Calculated enthalpy of reaction BaCl2:2H2O -# Enthalpy of formation: -1460.04 kJ/mol - -analytic -2.0350e+002 -7.3577e-002 3.7914e+003 8.6051e+001 5.9221e+001 -# -Range: 0-300 - -BaCl2:H2O - BaCl2:H2O = + 1.0000 Ba++ + 1.0000 H2O + 2.0000 Cl- - log_k 0.8606 - -delta_H 2.89433 kJ/mol # Calculated enthalpy of reaction BaCl2:H2O -# Enthalpy of formation: -1160.54 kJ/mol - -analytic -1.9572e+002 -7.3938e-002 4.0553e+003 8.2842e+001 6.3336e+001 -# -Range: 0-300 - -BaCrO4 - BaCrO4 = + 1.0000 Ba++ + 1.0000 CrO4-- - log_k -9.9322 - -delta_H 25.9115 kJ/mol # Calculated enthalpy of reaction BaCrO4 -# Enthalpy of formation: -345.293 kcal/mol - -analytic 2.3142e+001 -1.6617e-002 -3.6883e+003 -6.3687e+000 -6.2640e+001 -# -Range: 0-200 - -BaHPO4 - BaHPO4 = + 1.0000 Ba++ + 1.0000 HPO4-- - log_k -7.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction BaHPO4 -# Enthalpy of formation: 0 kcal/mol - -BaI2 - BaI2 = + 1.0000 Ba++ + 2.0000 I- - log_k 11.0759 - -delta_H -46.0408 kJ/mol # Calculated enthalpy of reaction BaI2 -# Enthalpy of formation: -605.408 kJ/mol - -analytic -1.7511e+002 -7.2206e-002 5.8696e+003 7.5974e+001 9.1641e+001 -# -Range: 0-300 - -BaMnO4 - BaMnO4 = + 1.0000 Ba++ + 1.0000 MnO4-- - log_k -10.0900 - -delta_H 0 # Not possible to calculate enthalpy of reaction BaMnO4 -# Enthalpy of formation: 0 kcal/mol - -BaO - BaO +2.0000 H+ = + 1.0000 Ba++ + 1.0000 H2O - log_k 47.8036 - -delta_H -270.184 kJ/mol # Calculated enthalpy of reaction BaO -# Enthalpy of formation: -553.298 kJ/mol - -analytic -7.3273e+001 -1.7149e-002 1.6811e+004 2.8560e+001 -7.7510e+004 -# -Range: 0-300 - -BaS - BaS +1.0000 H+ = + 1.0000 Ba++ + 1.0000 HS- - log_k 16.2606 - -delta_H -92.9004 kJ/mol # Calculated enthalpy of reaction BaS -# Enthalpy of formation: -460.852 kJ/mol - -analytic -1.1819e+002 -4.3420e-002 7.4296e+003 4.9489e+001 1.1597e+002 -# -Range: 0-300 - -BaSeO3 - BaSeO3 = + 1.0000 Ba++ + 1.0000 SeO3-- - log_k -6.5615 - -delta_H -5.5658 kJ/mol # Calculated enthalpy of reaction BaSeO3 -# Enthalpy of formation: -1041.27 kJ/mol - -analytic 2.9742e+001 -1.7073e-002 -2.4532e+003 -9.2936e+000 -4.1669e+001 -# -Range: 0-200 - -BaSeO4 - BaSeO4 = + 1.0000 Ba++ + 1.0000 SeO4-- - log_k -7.4468 - -delta_H 8.9782 kJ/mol # Calculated enthalpy of reaction BaSeO4 -# Enthalpy of formation: -1145.77 kJ/mol - -analytic 2.4274e+001 -1.6289e-002 -2.8520e+003 -6.9949e+000 -4.8439e+001 -# -Range: 0-200 - -BaSiF6 - BaSiF6 +2.0000 H2O = + 1.0000 Ba++ + 1.0000 SiO2 + 4.0000 H+ + 6.0000 F- - log_k -32.1771 - -delta_H 95.2555 kJ/mol # Calculated enthalpy of reaction BaSiF6 -# Enthalpy of formation: -2951.01 kJ/mol - -analytic -6.4766e+000 -3.8410e-002 0.0000e+000 0.0000e+000 -1.2701e+006 -# -Range: 0-200 - -BaU2O7 - BaU2O7 +6.0000 H+ = + 1.0000 Ba++ + 2.0000 UO2++ + 3.0000 H2O - log_k 21.9576 - -delta_H -195.959 kJ/mol # Calculated enthalpy of reaction BaU2O7 -# Enthalpy of formation: -3237.2 kJ/mol - -analytic -1.2254e+002 -1.0941e-002 1.4452e+004 4.0125e+001 2.4546e+002 -# -Range: 0-200 - -BaUO4 - BaUO4 +4.0000 H+ = + 1.0000 Ba++ + 1.0000 UO2++ + 2.0000 H2O - log_k 18.2007 - -delta_H -134.521 kJ/mol # Calculated enthalpy of reaction BaUO4 -# Enthalpy of formation: -1993.8 kJ/mol - -analytic -6.7113e+001 -1.6340e-002 8.7592e+003 2.4571e+001 1.3670e+002 -# -Range: 0-300 - -BaZrO3 - BaZrO3 +4.0000 H+ = + 1.0000 Ba++ + 1.0000 H2O + 1.0000 Zr(OH)2++ - log_k -94.4716 - -delta_H 505.159 kJ/mol # Calculated enthalpy of reaction BaZrO3 -# Enthalpy of formation: -578.27 kcal/mol - -analytic -5.3606e+001 -1.0096e-002 -2.4894e+004 1.8446e+001 -4.2271e+002 -# -Range: 0-200 - -Baddeleyite - ZrO2 +2.0000 H+ = + 1.0000 Zr(OH)2++ - log_k -7.9405 - -delta_H 9.72007 kJ/mol # Calculated enthalpy of reaction Baddeleyite -# Enthalpy of formation: -1100.56 kJ/mol - -analytic -2.5188e-001 -4.6374e-003 -1.0635e+003 -1.1055e+000 -1.6595e+001 -# -Range: 0-300 - -Barite - BaSO4 = + 1.0000 Ba++ + 1.0000 SO4-- - log_k -9.9711 - -delta_H 25.9408 kJ/mol # Calculated enthalpy of reaction Barite -# Enthalpy of formation: -352.1 kcal/mol - -analytic -1.8747e+002 -7.5521e-002 2.0790e+003 7.7998e+001 3.2497e+001 -# -Range: 0-300 - -Barytocalcite - BaCa(CO3)2 +2.0000 H+ = + 1.0000 Ba++ + 1.0000 Ca++ + 2.0000 HCO3- - log_k 2.7420 - -delta_H 0 # Not possible to calculate enthalpy of reaction Barytocalcite -# Enthalpy of formation: 0 kcal/mol - -Bassanite - CaSO4:0.5H2O = + 0.5000 H2O + 1.0000 Ca++ + 1.0000 SO4-- - log_k -3.6615 - -delta_H -18.711 kJ/mol # Calculated enthalpy of reaction Bassanite -# Enthalpy of formation: -1576.89 kJ/mol - -analytic -2.2010e+002 -8.0230e-002 5.5092e+003 8.9651e+001 8.6031e+001 -# -Range: 0-300 - -Bassetite - Fe(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Fe++ + 2.0000 HPO4-- + 2.0000 UO2++ - log_k -17.7240 - -delta_H -114.841 kJ/mol # Calculated enthalpy of reaction Bassetite -# Enthalpy of formation: -1099.33 kcal/mol - -analytic -5.7788e+001 -4.5400e-002 4.0119e+003 1.6216e+001 6.8147e+001 -# -Range: 0-200 - -Be - Be +2.0000 H+ +0.5000 O2 = + 1.0000 Be++ + 1.0000 H2O - log_k 104.2077 - -delta_H -662.608 kJ/mol # Calculated enthalpy of reaction Be -# Enthalpy of formation: 0 kJ/mol - -analytic -9.3960e+001 -2.4749e-002 3.6714e+004 3.3295e+001 5.7291e+002 -# -Range: 0-300 - -Be13U - Be13U +30.0000 H+ +7.5000 O2 = + 1.0000 U++++ + 13.0000 Be++ + 15.0000 H2O - log_k 1504.5350 - -delta_H -9601.04 kJ/mol # Calculated enthalpy of reaction Be13U -# Enthalpy of formation: -163.6 kJ/mol - -analytic -1.2388e+003 -3.2848e-001 5.2816e+005 4.3222e+002 8.2419e+003 -# -Range: 0-300 - -Beidellite-Ca - Ca.165Al2.33Si3.67O10(OH)2 +7.3200 H+ = + 0.1650 Ca++ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O - log_k 5.5914 - -delta_H -162.403 kJ/mol # Calculated enthalpy of reaction Beidellite-Ca -# Enthalpy of formation: -1370.66 kcal/mol - -analytic 2.3887e+001 4.4178e-003 1.5296e+004 -2.2343e+001 -1.4025e+006 -# -Range: 0-300 - -Beidellite-Cs - Cs.33Si3.67Al2.33O10(OH)2 +7.3200 H+ = + 0.3300 Cs+ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O - log_k 5.1541 - -delta_H -149.851 kJ/mol # Calculated enthalpy of reaction Beidellite-Cs -# Enthalpy of formation: -1372.59 kcal/mol - -analytic 2.1244e+001 2.1705e-003 1.4504e+004 -2.0250e+001 -1.3712e+006 -# -Range: 0-300 - -Beidellite-H - H.33Al2.33Si3.67O10(OH)2 +6.9900 H+ = + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O - log_k 4.6335 - -delta_H -154.65 kJ/mol # Calculated enthalpy of reaction Beidellite-H -# Enthalpy of formation: -1351.1 kcal/mol - -analytic 5.4070e+000 3.4064e-003 1.6284e+004 -1.6028e+001 -1.5014e+006 -# -Range: 0-300 - -Beidellite-K - K.33Al2.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 K+ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O - log_k 5.3088 - -delta_H -150.834 kJ/mol # Calculated enthalpy of reaction Beidellite-K -# Enthalpy of formation: -1371.9 kcal/mol - -analytic 1.0792e+001 3.4419e-003 1.5760e+004 -1.7333e+001 -1.4779e+006 -# -Range: 0-300 - -Beidellite-Mg - Mg.165Al2.33Si3.67O10(OH)2 +7.3200 H+ = + 0.1650 Mg++ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O - log_k 5.5537 - -delta_H -165.455 kJ/mol # Calculated enthalpy of reaction Beidellite-Mg -# Enthalpy of formation: -1366.89 kcal/mol - -analytic 1.3375e+001 3.0420e-003 1.5947e+004 -1.8728e+001 -1.4242e+006 -# -Range: 0-300 - -Beidellite-Na - Na.33Al2.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 Na+ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O - log_k 5.6473 - -delta_H -155.846 kJ/mol # Calculated enthalpy of reaction Beidellite-Na -# Enthalpy of formation: -1369.76 kcal/mol - -analytic 1.1504e+001 3.9871e-003 1.5818e+004 -1.7762e+001 -1.4485e+006 -# -Range: 0-300 - -Berlinite - AlPO4 +1.0000 H+ = + 1.0000 Al+++ + 1.0000 HPO4-- - log_k -7.2087 - -delta_H -96.6313 kJ/mol # Calculated enthalpy of reaction Berlinite -# Enthalpy of formation: -1733.85 kJ/mol - -analytic -2.8134e+002 -9.9933e-002 1.0308e+004 1.0883e+002 1.6094e+002 -# -Range: 0-300 - -Berndtite - SnS2 = + 1.0000 S2-- + 1.0000 Sn++ - log_k -34.5393 - -delta_H 0 # Not possible to calculate enthalpy of reaction Berndtite -# Enthalpy of formation: -36.7 kcal/mol - -analytic -2.0311e+002 -7.6462e-002 -4.9879e+003 8.4082e+001 -7.7772e+001 -# -Range: 0-300 - -Bieberite - CoSO4:7H2O = + 1.0000 Co++ + 1.0000 SO4-- + 7.0000 H2O - log_k -2.5051 - -delta_H 11.3885 kJ/mol # Calculated enthalpy of reaction Bieberite -# Enthalpy of formation: -2980.02 kJ/mol - -analytic -2.6405e+002 -7.2497e-002 6.6673e+003 1.0538e+002 1.0411e+002 -# -Range: 0-300 - -Birnessite - Mn8O14:5H2O +4.0000 H+ = + 3.0000 MnO4-- + 5.0000 Mn++ + 7.0000 H2O - log_k -85.5463 - -delta_H 0 # Not possible to calculate enthalpy of reaction Birnessite -# Enthalpy of formation: 0 kcal/mol - -Bischofite - MgCl2:6H2O = + 1.0000 Mg++ + 2.0000 Cl- + 6.0000 H2O - log_k 4.3923 - -delta_H 0 # Not possible to calculate enthalpy of reaction Bischofite -# Enthalpy of formation: 0 kcal/mol - -Bixbyite - Mn2O3 +6.0000 H+ = + 2.0000 Mn+++ + 3.0000 H2O - log_k -0.9655 - -delta_H -190.545 kJ/mol # Calculated enthalpy of reaction Bixbyite -# Enthalpy of formation: -958.971 kJ/mol - -analytic -1.1600e+002 -2.8056e-003 1.3418e+004 2.8639e+001 2.0941e+002 -# -Range: 0-300 - -Bloedite - Na2Mg(SO4)2:4H2O = + 1.0000 Mg++ + 2.0000 Na+ + 2.0000 SO4-- + 4.0000 H2O - log_k -2.4777 - -delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite -# Enthalpy of formation: 0 kcal/mol - -Boehmite - AlO2H +3.0000 H+ = + 1.0000 Al+++ + 2.0000 H2O - log_k 7.5642 - -delta_H -113.282 kJ/mol # Calculated enthalpy of reaction Boehmite -# Enthalpy of formation: -238.24 kcal/mol - -analytic -1.2196e+002 -3.1138e-002 8.8643e+003 4.4075e+001 1.3835e+002 -# -Range: 0-300 - -Boltwoodite - K(H3O)(UO2)SiO4 +3.0000 H+ = + 1.0000 K+ + 1.0000 SiO2 + 1.0000 UO2++ + 3.0000 H2O - log_k 14.8857 - -delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite -# Enthalpy of formation: 0 kcal/mol - -Boltwoodite-Na - Na.7K.3(H3O)(UO2)SiO4:H2O +3.0000 H+ = + 0.3000 K+ + 0.7000 Na+ + 1.0000 SiO2 + 1.0000 UO2++ + 4.0000 H2O - log_k 14.5834 - -delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite-Na -# Enthalpy of formation: 0 kcal/mol - -Borax - Na2(B4O5(OH)4):8H2O +2.0000 H+ = + 2.0000 Na+ + 4.0000 B(OH)3 + 5.0000 H2O - log_k 12.0395 - -delta_H 80.5145 kJ/mol # Calculated enthalpy of reaction Borax -# Enthalpy of formation: -6288.44 kJ/mol - -analytic 7.8374e+001 1.9328e-002 -5.3279e+003 -2.1914e+001 -8.3160e+001 -# -Range: 0-300 - -Boric_acid - B(OH)3 = + 1.0000 B(OH)3 - log_k -0.1583 - -delta_H 20.2651 kJ/mol # Calculated enthalpy of reaction Boric_acid -# Enthalpy of formation: -1094.8 kJ/mol - -analytic 3.9122e+001 6.4058e-003 -2.2525e+003 -1.3592e+001 -3.5160e+001 -# -Range: 0-300 - -Bornite - Cu5FeS4 +4.0000 H+ = + 1.0000 Cu++ + 1.0000 Fe++ + 4.0000 Cu+ + 4.0000 HS- - log_k -102.4369 - -delta_H 530.113 kJ/mol # Calculated enthalpy of reaction Bornite -# Enthalpy of formation: -79.922 kcal/mol - -analytic -7.0495e+002 -2.0082e-001 -9.1376e+003 2.8004e+002 -1.4238e+002 -# -Range: 0-300 - -Brezinaite - Cr3S4 +4.0000 H+ = + 1.0000 Cr++ + 2.0000 Cr+++ + 4.0000 HS- - log_k 2.7883 - -delta_H -216.731 kJ/mol # Calculated enthalpy of reaction Brezinaite -# Enthalpy of formation: -111.9 kcal/mol - -analytic -7.0528e+001 -3.6568e-002 1.0598e+004 1.9665e+001 1.8000e+002 -# -Range: 0-200 - -Brochantite - Cu4(SO4)(OH)6 +6.0000 H+ = + 1.0000 SO4-- + 4.0000 Cu++ + 6.0000 H2O - log_k 15.4363 - -delta_H -163.158 kJ/mol # Calculated enthalpy of reaction Brochantite -# Enthalpy of formation: -2198.72 kJ/mol - -analytic -2.3609e+002 -3.9046e-002 1.5970e+004 8.4701e+001 2.7127e+002 -# -Range: 0-200 - -Bromellite - BeO +2.0000 H+ = + 1.0000 Be++ + 1.0000 H2O - log_k 1.1309 - -delta_H -59.2743 kJ/mol # Calculated enthalpy of reaction Bromellite -# Enthalpy of formation: -609.4 kJ/mol - -analytic 1.4790e+002 -4.6004e-001 -3.2577e+004 4.0273e+001 -5.0837e+002 -# -Range: 0-300 - -Brucite - Mg(OH)2 +2.0000 H+ = + 1.0000 Mg++ + 2.0000 H2O - log_k 16.2980 - -delta_H -111.34 kJ/mol # Calculated enthalpy of reaction Brucite -# Enthalpy of formation: -221.39 kcal/mol - -analytic -1.0280e+002 -1.9759e-002 9.0180e+003 3.8282e+001 1.4075e+002 -# -Range: 0-300 - -Brushite - CaHPO4:2H2O = + 1.0000 Ca++ + 1.0000 HPO4-- + 2.0000 H2O - log_k 6.5500 - -delta_H 0 # Not possible to calculate enthalpy of reaction Brushite -# Enthalpy of formation: 0 kcal/mol - -Bunsenite - NiO +2.0000 H+ = + 1.0000 H2O + 1.0000 Ni++ - log_k 12.4719 - -delta_H -100.069 kJ/mol # Calculated enthalpy of reaction Bunsenite -# Enthalpy of formation: -57.3 kcal/mol - -analytic -8.1664e+001 -1.9796e-002 7.4064e+003 3.0385e+001 1.1559e+002 -# -Range: 0-300 - -Burkeite - Na6CO3(SO4)2 +1.0000 H+ = + 1.0000 HCO3- + 2.0000 SO4-- + 6.0000 Na+ - log_k 9.4866 - -delta_H 0 # Not possible to calculate enthalpy of reaction Burkeite -# Enthalpy of formation: 0 kcal/mol - -C - C +1.0000 H2O +1.0000 O2 = + 1.0000 H+ + 1.0000 HCO3- - log_k 64.1735 - -delta_H -391.961 kJ/mol # Calculated enthalpy of reaction C -# Enthalpy of formation: 0 kcal/mol - -analytic -3.5556e+001 -3.3691e-002 1.9774e+004 1.7548e+001 3.0856e+002 -# -Range: 0-300 - -Ca - Ca +2.0000 H+ +0.5000 O2 = + 1.0000 Ca++ + 1.0000 H2O - log_k 139.8465 - -delta_H -822.855 kJ/mol # Calculated enthalpy of reaction Ca -# Enthalpy of formation: 0 kJ/mol - -analytic -1.1328e+002 -2.6554e-002 4.7638e+004 4.1989e+001 -2.3545e+005 -# -Range: 0-300 - -Ca-Al_Pyroxene - CaAl2SiO6 +8.0000 H+ = + 1.0000 Ca++ + 1.0000 SiO2 + 2.0000 Al+++ + 4.0000 H2O - log_k 35.9759 - -delta_H -361.548 kJ/mol # Calculated enthalpy of reaction Ca-Al_Pyroxene -# Enthalpy of formation: -783.793 kcal/mol - -analytic -1.4664e+002 -5.0409e-002 2.1045e+004 5.1318e+001 3.2843e+002 -# -Range: 0-300 - -Ca2Al2O5:8H2O - Ca2Al2O5:8H2O +10.0000 H+ = + 2.0000 Al+++ + 2.0000 Ca++ + 13.0000 H2O - log_k 59.5687 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Al2O5:8H2O -# Enthalpy of formation: 0 kcal/mol - -Ca2Cl2(OH)2:H2O - Ca2Cl2(OH)2:H2O +2.0000 H+ = + 2.0000 Ca++ + 2.0000 Cl- + 3.0000 H2O - log_k 26.2901 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Cl2(OH)2:H2O -# Enthalpy of formation: 0 kcal/mol - -Ca2V2O7 - Ca2V2O7 +1.0000 H2O = + 2.0000 Ca++ + 2.0000 H+ + 2.0000 VO4--- - log_k -39.7129 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2V2O7 -# Enthalpy of formation: -3083.46 kJ/mol - -Ca3(AsO4)2 - Ca3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Ca++ - log_k 17.8160 - -delta_H -149.956 kJ/mol # Calculated enthalpy of reaction Ca3(AsO4)2 -# Enthalpy of formation: -3298.41 kJ/mol - -analytic -1.4011e+002 -4.2945e-002 1.0981e+004 5.4107e+001 1.8652e+002 -# -Range: 0-200 - -Ca3Al2O6 - Ca3Al2O6 +12.0000 H+ = + 2.0000 Al+++ + 3.0000 Ca++ + 6.0000 H2O - log_k 113.0460 - -delta_H -833.336 kJ/mol # Calculated enthalpy of reaction Ca3Al2O6 -# Enthalpy of formation: -857.492 kcal/mol - -analytic -2.7163e+002 -5.2897e-002 5.0815e+004 9.2946e+001 8.6300e+002 -# -Range: 0-200 - -Ca3V2O8 - Ca3V2O8 = + 2.0000 VO4--- + 3.0000 Ca++ - log_k -18.3234 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca3V2O8 -# Enthalpy of formation: -3778.1 kJ/mol - -Ca4Al2Fe2O10 - Ca4Al2Fe2O10 +20.0000 H+ = + 2.0000 Al+++ + 2.0000 Fe+++ + 4.0000 Ca++ + 10.0000 H2O - log_k 140.5050 - -delta_H -1139.86 kJ/mol # Calculated enthalpy of reaction Ca4Al2Fe2O10 -# Enthalpy of formation: -1211 kcal/mol - -analytic -4.1808e+002 -8.2787e-002 7.0288e+004 1.4043e+002 1.1937e+003 -# -Range: 0-200 - -Ca4Al2O7:13H2O - Ca4Al2O7:13H2O +14.0000 H+ = + 2.0000 Al+++ + 4.0000 Ca++ + 20.0000 H2O - log_k 107.2537 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:13H2O -# Enthalpy of formation: 0 kcal/mol - -Ca4Al2O7:19H2O - Ca4Al2O7:19H2O +14.0000 H+ = + 2.0000 Al+++ + 4.0000 Ca++ + 26.0000 H2O - log_k 103.6812 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:19H2O -# Enthalpy of formation: 0 kcal/mol - -Ca4Cl2(OH)6:13H2O - Ca4Cl2(OH)6:13H2O +6.0000 H+ = + 2.0000 Cl- + 4.0000 Ca++ + 19.0000 H2O - log_k 68.3283 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Cl2(OH)6:13H2O -# Enthalpy of formation: 0 kcal/mol - -CaAl2O4 - CaAl2O4 +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 4.0000 H2O - log_k 46.9541 - -delta_H -436.952 kJ/mol # Calculated enthalpy of reaction CaAl2O4 -# Enthalpy of formation: -555.996 kcal/mol - -analytic -3.0378e+002 -7.9356e-002 3.0096e+004 1.1049e+002 4.6971e+002 -# -Range: 0-300 - -CaAl2O4:10H2O - CaAl2O4:10H2O +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 14.0000 H2O - log_k 37.9946 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaAl2O4:10H2O -# Enthalpy of formation: 0 kcal/mol - -CaAl4O7 - CaAl4O7 +14.0000 H+ = + 1.0000 Ca++ + 4.0000 Al+++ + 7.0000 H2O - log_k 68.6138 - -delta_H -718.464 kJ/mol # Calculated enthalpy of reaction CaAl4O7 -# Enthalpy of formation: -951.026 kcal/mol - -analytic -3.1044e+002 -6.7078e-002 4.4566e+004 1.0085e+002 7.5689e+002 -# -Range: 0-200 - -CaSO4:0.5H2O(beta) - CaSO4:0.5H2O = + 0.5000 H2O + 1.0000 Ca++ + 1.0000 SO4-- - log_k -3.4934 - -delta_H -20.804 kJ/mol # Calculated enthalpy of reaction CaSO4:0.5H2O(beta) -# Enthalpy of formation: -1574.8 kJ/mol - -analytic -2.3054e+002 -8.2832e-002 5.9132e+003 9.3705e+001 9.2338e+001 -# -Range: 0-300 - -CaSeO3:2H2O - CaSeO3:2H2O = + 1.0000 Ca++ + 1.0000 SeO3-- + 2.0000 H2O - log_k -4.6213 - -delta_H -14.1963 kJ/mol # Calculated enthalpy of reaction CaSeO3:2H2O -# Enthalpy of formation: -384.741 kcal/mol - -analytic -4.1771e+001 -2.0735e-002 9.7870e+002 1.6180e+001 1.6634e+001 -# -Range: 0-200 - -CaSeO4 - CaSeO4 = + 1.0000 Ca++ + 1.0000 SeO4-- - log_k -3.0900 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaSeO4 -# Enthalpy of formation: 0 kcal/mol - -CaUO4 - CaUO4 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 UO2++ + 2.0000 H2O - log_k 15.9420 - -delta_H -131.46 kJ/mol # Calculated enthalpy of reaction CaUO4 -# Enthalpy of formation: -2002.3 kJ/mol - -analytic -8.7902e+001 -1.9810e-002 9.2354e+003 3.1832e+001 1.4414e+002 -# -Range: 0-300 - -CaV2O6 - CaV2O6 +2.0000 H2O = + 1.0000 Ca++ + 2.0000 VO4--- + 4.0000 H+ - log_k -51.3617 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaV2O6 -# Enthalpy of formation: -2329.34 kJ/mol - -CaZrO3 - CaZrO3 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + 1.0000 Zr(OH)2++ - log_k -148.5015 - -delta_H 801.282 kJ/mol # Calculated enthalpy of reaction CaZrO3 -# Enthalpy of formation: -650.345 kcal/mol - -analytic -7.7908e+001 -1.4388e-002 -3.9635e+004 2.6932e+001 -6.7303e+002 -# -Range: 0-200 - -Cadmoselite - CdSe = + 1.0000 Cd++ + 1.0000 Se-- - log_k -33.8428 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cadmoselite -# Enthalpy of formation: -34.6 kcal/mol - -analytic -5.3432e+001 -1.3973e-002 -5.8989e+003 1.7591e+001 -9.2031e+001 -# -Range: 0-300 - -Calcite - CaCO3 +1.0000 H+ = + 1.0000 Ca++ + 1.0000 HCO3- - log_k 1.8487 - -delta_H -25.7149 kJ/mol # Calculated enthalpy of reaction Calcite -# Enthalpy of formation: -288.552 kcal/mol - -analytic -1.4978e+002 -4.8370e-002 4.8974e+003 6.0458e+001 7.6464e+001 -# -Range: 0-300 - -Calomel - Hg2Cl2 = + 1.0000 Hg2++ + 2.0000 Cl- - log_k -17.8241 - -delta_H 98.0267 kJ/mol # Calculated enthalpy of reaction Calomel -# Enthalpy of formation: -265.37 kJ/mol - -analytic -4.8868e+001 -2.5540e-002 -2.8439e+003 1.9475e+001 -4.8277e+001 -# -Range: 0-200 - -Carnallite - KMgCl3:6H2O = + 1.0000 K+ + 1.0000 Mg++ + 3.0000 Cl- + 6.0000 H2O - log_k 4.2721 - -delta_H 0 # Not possible to calculate enthalpy of reaction Carnallite -# Enthalpy of formation: 0 kcal/mol - -Carnotite - K2(UO2)2(VO4)2 = + 2.0000 K+ + 2.0000 UO2++ + 2.0000 VO4--- - log_k -56.3811 - -delta_H 0 # Not possible to calculate enthalpy of reaction Carnotite -# Enthalpy of formation: -1173.9 kJ/mol - -Cassiterite - SnO2 +2.0000 H+ = + 0.5000 O2 + 1.0000 H2O + 1.0000 Sn++ - log_k -46.1203 - -delta_H 280.048 kJ/mol # Calculated enthalpy of reaction Cassiterite -# Enthalpy of formation: -138.8 kcal/mol - -analytic -8.9264e+001 -1.5743e-002 -1.1497e+004 3.4917e+001 -1.7937e+002 -# -Range: 0-300 - -Cattierite - CoS2 = + 1.0000 Co++ + 1.0000 S2-- - log_k -29.9067 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cattierite -# Enthalpy of formation: -36.589 kcal/mol - -analytic -2.1970e+002 -7.8585e-002 -1.9592e+003 8.8809e+001 -3.0507e+001 -# -Range: 0-300 - -Cd - Cd +2.0000 H+ +0.5000 O2 = + 1.0000 Cd++ + 1.0000 H2O - log_k 56.6062 - -delta_H -355.669 kJ/mol # Calculated enthalpy of reaction Cd -# Enthalpy of formation: 0 kJ/mol - -analytic -7.2027e+001 -2.0250e-002 2.0474e+004 2.6814e+001 -3.2348e+004 -# -Range: 0-300 - -Cd(BO2)2 - Cd(BO2)2 +2.0000 H+ +2.0000 H2O = + 1.0000 Cd++ + 2.0000 B(OH)3 - log_k 9.8299 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(BO2)2 -# Enthalpy of formation: 0 kcal/mol - -Cd(IO3)2 - Cd(IO3)2 = + 1.0000 Cd++ + 2.0000 IO3- - log_k -7.5848 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(IO3)2 -# Enthalpy of formation: 0 kcal/mol - -Cd(OH)2 - Cd(OH)2 +2.0000 H+ = + 1.0000 Cd++ + 2.0000 H2O - log_k 13.7382 - -delta_H -87.0244 kJ/mol # Calculated enthalpy of reaction Cd(OH)2 -# Enthalpy of formation: -560.55 kJ/mol - -analytic -7.7001e+001 -6.9251e-003 7.4684e+003 2.7380e+001 1.2685e+002 -# -Range: 0-200 - -Cd(OH)Cl - Cd(OH)Cl +1.0000 H+ = + 1.0000 Cd++ + 1.0000 Cl- + 1.0000 H2O - log_k 3.5435 - -delta_H -30.3888 kJ/mol # Calculated enthalpy of reaction Cd(OH)Cl -# Enthalpy of formation: -498.427 kJ/mol - -analytic -4.5477e+001 -1.5809e-002 2.5333e+003 1.8279e+001 4.3035e+001 -# -Range: 0-200 - -Cd3(AsO4)2 - Cd3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Cd++ - log_k 4.0625 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(AsO4)2 -# Enthalpy of formation: 0 kcal/mol - -Cd3(PO4)2 - Cd3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Cd++ - log_k -7.8943 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(PO4)2 -# Enthalpy of formation: 0 kcal/mol - -Cd3(SO4)(OH)4 - Cd3(SO4)(OH)4 +4.0000 H+ = + 1.0000 SO4-- + 3.0000 Cd++ + 4.0000 H2O - log_k 22.5735 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)(OH)4 -# Enthalpy of formation: 0 kcal/mol - -Cd3(SO4)2(OH)2 - Cd3(SO4)2(OH)2 +2.0000 H+ = + 2.0000 H2O + 2.0000 SO4-- + 3.0000 Cd++ - log_k 6.7180 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)2(OH)2 -# Enthalpy of formation: 0 kcal/mol - -CdBr2 - CdBr2 = + 1.0000 Cd++ + 2.0000 Br- - log_k -1.8470 - -delta_H -2.67548 kJ/mol # Calculated enthalpy of reaction CdBr2 -# Enthalpy of formation: -316.229 kJ/mol - -analytic 1.3056e+000 -2.0628e-002 -1.3318e+003 3.0126e+000 -2.2616e+001 -# -Range: 0-200 - -CdBr2:4H2O - CdBr2:4H2O = + 1.0000 Cd++ + 2.0000 Br- + 4.0000 H2O - log_k -2.3378 - -delta_H 30.2812 kJ/mol # Calculated enthalpy of reaction CdBr2:4H2O -# Enthalpy of formation: -1492.54 kJ/mol - -analytic -1.0038e+002 -2.1045e-002 1.6896e+003 3.9864e+001 2.8726e+001 -# -Range: 0-200 - -CdCl2 - CdCl2 = + 1.0000 Cd++ + 2.0000 Cl- - log_k -0.6474 - -delta_H -18.5391 kJ/mol # Calculated enthalpy of reaction CdCl2 -# Enthalpy of formation: -391.518 kJ/mol - -analytic -1.5230e+001 -2.4574e-002 -8.1017e+001 8.9599e+000 -1.3702e+000 -# -Range: 0-200 - -CdCl2(NH3)2 - CdCl2(NH3)2 = + 1.0000 Cd++ + 2.0000 Cl- + 2.0000 NH3 - log_k -8.7864 - -delta_H 63.534 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)2 -# Enthalpy of formation: -636.265 kJ/mol - -analytic -5.5283e+001 -2.1791e-002 -2.1150e+003 2.4279e+001 -3.5896e+001 -# -Range: 0-200 - -CdCl2(NH3)4 - CdCl2(NH3)4 = + 1.0000 Cd++ + 2.0000 Cl- + 4.0000 NH3 - log_k -6.8044 - -delta_H 81.7931 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)4 -# Enthalpy of formation: -817.198 kJ/mol - -analytic -9.5682e+001 -1.8853e-002 -8.3875e+002 3.9322e+001 -1.4210e+001 -# -Range: 0-200 - -CdCl2(NH3)6 - CdCl2(NH3)6 = + 1.0000 Cd++ + 2.0000 Cl- + 6.0000 NH3 - log_k -4.7524 - -delta_H 97.2971 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)6 -# Enthalpy of formation: -995.376 kJ/mol - -analytic -1.3662e+002 -1.5941e-002 5.8572e+002 5.4415e+001 9.9937e+000 -# -Range: 0-200 - -CdCl2:H2O - CdCl2:H2O = + 1.0000 Cd++ + 1.0000 H2O + 2.0000 Cl- - log_k -1.6747 - -delta_H -7.44943 kJ/mol # Calculated enthalpy of reaction CdCl2:H2O -# Enthalpy of formation: -688.446 kJ/mol - -analytic -4.1097e+001 -2.4685e-002 5.2687e+002 1.8188e+001 8.9615e+000 -# -Range: 0-200 - -CdCr2O4 - CdCr2O4 +8.0000 H+ = + 1.0000 Cd++ + 2.0000 Cr+++ + 4.0000 H2O - log_k 14.9969 - -delta_H -255.676 kJ/mol # Calculated enthalpy of reaction CdCr2O4 -# Enthalpy of formation: -344.3 kcal/mol - -analytic -1.7446e+002 -9.1086e-003 1.9223e+004 5.1605e+001 3.2650e+002 -# -Range: 0-200 - -CdF2 - CdF2 = + 1.0000 Cd++ + 2.0000 F- - log_k -1.1464 - -delta_H -46.064 kJ/mol # Calculated enthalpy of reaction CdF2 -# Enthalpy of formation: -700.529 kJ/mol - -analytic -3.0654e+001 -2.4790e-002 1.7893e+003 1.2482e+001 3.0395e+001 -# -Range: 0-200 - -CdI2 - CdI2 = + 1.0000 Cd++ + 2.0000 I- - log_k -3.4825 - -delta_H 13.7164 kJ/mol # Calculated enthalpy of reaction CdI2 -# Enthalpy of formation: -203.419 kJ/mol - -analytic -1.5446e+001 -2.4758e-002 -1.6422e+003 1.0041e+001 -2.7882e+001 -# -Range: 0-200 - -CdS - CdS +1.0000 H+ = + 1.0000 Cd++ + 1.0000 HS- - log_k -15.9095 - -delta_H 70.1448 kJ/mol # Calculated enthalpy of reaction CdS -# Enthalpy of formation: -162.151 kJ/mol - -analytic -2.9492e+001 -1.5181e-002 -3.4695e+003 1.2019e+001 -5.8907e+001 -# -Range: 0-200 - -CdSO4 - CdSO4 = + 1.0000 Cd++ + 1.0000 SO4-- - log_k -0.1061 - -delta_H -52.1304 kJ/mol # Calculated enthalpy of reaction CdSO4 -# Enthalpy of formation: -933.369 kJ/mol - -analytic 7.7104e+000 -1.7161e-002 8.7067e+002 -2.2763e+000 1.4783e+001 -# -Range: 0-200 - -CdSO4:2.667H2O - CdSO4:2.667H2O = + 1.0000 Cd++ + 1.0000 SO4-- + 2.6670 H2O - log_k -1.8015 - -delta_H -18.5302 kJ/mol # Calculated enthalpy of reaction CdSO4:2.667H2O -# Enthalpy of formation: -1729.3 kJ/mol - -analytic -5.0331e+001 -1.4983e-002 2.0271e+003 1.8665e+001 3.4440e+001 -# -Range: 0-200 - -CdSO4:H2O - CdSO4:H2O = + 1.0000 Cd++ + 1.0000 H2O + 1.0000 SO4-- - log_k -1.6529 - -delta_H -31.6537 kJ/mol # Calculated enthalpy of reaction CdSO4:H2O -# Enthalpy of formation: -1239.68 kJ/mol - -analytic -1.7142e+001 -1.7295e-002 9.9184e+002 6.9943e+000 1.6849e+001 -# -Range: 0-200 - -CdSeO3 - CdSeO3 = + 1.0000 Cd++ + 1.0000 SeO3-- - log_k -8.8086 - -delta_H -9.92156 kJ/mol # Calculated enthalpy of reaction CdSeO3 -# Enthalpy of formation: -575.169 kJ/mol - -analytic 7.1762e+000 -1.8892e-002 -1.4680e+003 -2.1984e+000 -2.4932e+001 -# -Range: 0-200 - -CdSeO4 - CdSeO4 = + 1.0000 Cd++ + 1.0000 SeO4-- - log_k -2.2132 - -delta_H -41.9836 kJ/mol # Calculated enthalpy of reaction CdSeO4 -# Enthalpy of formation: -633.063 kJ/mol - -analytic -4.9901e+000 -1.9755e-002 7.3162e+002 2.5063e+000 1.2426e+001 -# -Range: 0-200 - -CdSiO3 - CdSiO3 +2.0000 H+ = + 1.0000 Cd++ + 1.0000 H2O + 1.0000 SiO2 - log_k 7.5136 - -delta_H -50.3427 kJ/mol # Calculated enthalpy of reaction CdSiO3 -# Enthalpy of formation: -1189.09 kJ/mol - -analytic 2.6419e+002 6.2488e-002 -5.3518e+003 -1.0401e+002 -9.0973e+001 -# -Range: 0-200 - -Ce - Ce +3.0000 H+ +0.7500 O2 = + 1.0000 Ce+++ + 1.5000 H2O - log_k 182.9563 - -delta_H -1120.06 kJ/mol # Calculated enthalpy of reaction Ce -# Enthalpy of formation: 0 kJ/mol - -analytic -5.1017e+001 -2.6149e-002 5.8511e+004 1.8382e+001 9.1302e+002 -# -Range: 0-300 - -Ce(OH)3 - Ce(OH)3 +3.0000 H+ = + 1.0000 Ce+++ + 3.0000 H2O - log_k 19.8852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3 -# Enthalpy of formation: 0 kcal/mol - -Ce(OH)3(am) - Ce(OH)3 +3.0000 H+ = + 1.0000 Ce+++ + 3.0000 H2O - log_k 21.1852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3(am) -# Enthalpy of formation: 0 kcal/mol - -Ce2(CO3)3:8H2O - Ce2(CO3)3:8H2O +3.0000 H+ = + 2.0000 Ce+++ + 3.0000 HCO3- + 8.0000 H2O - log_k -4.1136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(CO3)3:8H2O -# Enthalpy of formation: 0 kcal/mol - -Ce2O3 - Ce2O3 +6.0000 H+ = + 2.0000 Ce+++ + 3.0000 H2O - log_k 62.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2O3 -# Enthalpy of formation: 0 kcal/mol - -Ce3(PO4)4 - Ce3(PO4)4 +4.0000 H+ = + 3.0000 Ce++++ + 4.0000 HPO4-- - log_k -40.8127 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(PO4)4 -# Enthalpy of formation: 0 kcal/mol - -CeF3:.5H2O - CeF3:.5H2O = + 0.5000 H2O + 1.0000 Ce+++ + 3.0000 F- - log_k -18.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction CeF3:.5H2O -# Enthalpy of formation: 0 kcal/mol - -CeO2 - CeO2 +4.0000 H+ = + 1.0000 Ce++++ + 2.0000 H2O - log_k -8.1600 - -delta_H 0 # Not possible to calculate enthalpy of reaction CeO2 -# Enthalpy of formation: 0 kcal/mol - -CePO4:10H2O - CePO4:10H2O +1.0000 H+ = + 1.0000 Ce+++ + 1.0000 HPO4-- + 10.0000 H2O - log_k -12.2782 - -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4:10H2O -# Enthalpy of formation: 0 kcal/mol - -Celadonite - KMgAlSi4O10(OH)2 +6.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 1.0000 Mg++ + 4.0000 H2O + 4.0000 SiO2 - log_k 7.4575 - -delta_H -74.3957 kJ/mol # Calculated enthalpy of reaction Celadonite -# Enthalpy of formation: -1394.9 kcal/mol - -analytic -3.3097e+001 1.7989e-002 1.8919e+004 -2.1219e+000 -2.0588e+006 -# -Range: 0-300 - -Celestite - SrSO4 = + 1.0000 SO4-- + 1.0000 Sr++ - log_k -5.6771 - -delta_H -7.40568 kJ/mol # Calculated enthalpy of reaction Celestite -# Enthalpy of formation: -347.3 kcal/mol - -analytic -1.9063e+002 -7.4552e-002 3.9050e+003 7.8416e+001 6.0991e+001 -# -Range: 0-300 - -Cerussite - PbCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Pb++ - log_k -3.2091 - -delta_H 13.8992 kJ/mol # Calculated enthalpy of reaction Cerussite -# Enthalpy of formation: -168 kcal/mol - -analytic -1.2887e+002 -4.4372e-002 2.2336e+003 5.3091e+001 3.4891e+001 -# -Range: 0-300 - -Chalcanthite - CuSO4:5H2O = + 1.0000 Cu++ + 1.0000 SO4-- + 5.0000 H2O - log_k -2.6215 - -delta_H 6.57556 kJ/mol # Calculated enthalpy of reaction Chalcanthite -# Enthalpy of formation: -2279.68 kJ/mol - -analytic -1.1262e+002 -1.5544e-002 3.6176e+003 4.1420e+001 6.1471e+001 -# -Range: 0-200 - -Chalcedony - SiO2 = + 1.0000 SiO2 - log_k -3.7281 - -delta_H 31.4093 kJ/mol # Calculated enthalpy of reaction Chalcedony -# Enthalpy of formation: -217.282 kcal/mol - -analytic -9.0068e+000 9.3241e-003 4.0535e+003 -1.0830e+000 -7.5077e+005 -# -Range: 0-300 - -Chalcocite - Cu2S +1.0000 H+ = + 1.0000 HS- + 2.0000 Cu+ - log_k -34.7342 - -delta_H 206.748 kJ/mol # Calculated enthalpy of reaction Chalcocite -# Enthalpy of formation: -19 kcal/mol - -analytic -1.3703e+002 -4.0727e-002 -7.1694e+003 5.5963e+001 -1.1183e+002 -# -Range: 0-300 - -Chalcocyanite - CuSO4 = + 1.0000 Cu++ + 1.0000 SO4-- - log_k 2.9239 - -delta_H -72.5128 kJ/mol # Calculated enthalpy of reaction Chalcocyanite -# Enthalpy of formation: -771.4 kJ/mol - -analytic 5.8173e+000 -1.6933e-002 2.0097e+003 -1.8583e+000 3.4126e+001 -# -Range: 0-200 - -Chalcopyrite - CuFeS2 +2.0000 H+ = + 1.0000 Cu++ + 1.0000 Fe++ + 2.0000 HS- - log_k -32.5638 - -delta_H 127.206 kJ/mol # Calculated enthalpy of reaction Chalcopyrite -# Enthalpy of formation: -44.453 kcal/mol - -analytic -3.1575e+002 -9.8947e-002 8.3400e+002 1.2522e+002 1.3106e+001 -# -Range: 0-300 - -Chamosite-7A - Fe2Al2SiO5(OH)4 +10.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 2.0000 Fe++ + 7.0000 H2O - log_k 32.8416 - -delta_H -364.213 kJ/mol # Calculated enthalpy of reaction Chamosite-7A -# Enthalpy of formation: -902.407 kcal/mol - -analytic -2.5581e+002 -7.0890e-002 2.4619e+004 9.1789e+001 3.8424e+002 -# -Range: 0-300 - -Chlorargyrite - AgCl = + 1.0000 Ag+ + 1.0000 Cl- - log_k -9.7453 - -delta_H 65.739 kJ/mol # Calculated enthalpy of reaction Chlorargyrite -# Enthalpy of formation: -30.37 kcal/mol - -analytic -9.6834e+001 -3.4624e-002 -1.1820e+003 4.0962e+001 -1.8415e+001 -# -Range: 0-300 - -Chloromagnesite - MgCl2 = + 1.0000 Mg++ + 2.0000 Cl- - log_k 21.8604 - -delta_H -158.802 kJ/mol # Calculated enthalpy of reaction Chloromagnesite -# Enthalpy of formation: -641.317 kJ/mol - -analytic -2.3640e+002 -8.2017e-002 1.3480e+004 9.5963e+001 2.1042e+002 -# -Range: 0-300 - -Chromite - FeCr2O4 +8.0000 H+ = + 1.0000 Fe++ + 2.0000 Cr+++ + 4.0000 H2O - log_k 15.1685 - -delta_H -267.755 kJ/mol # Calculated enthalpy of reaction Chromite -# Enthalpy of formation: -1444.83 kJ/mol - -analytic -1.9060e+002 -2.5695e-002 1.9465e+004 5.9865e+001 3.0379e+002 -# -Range: 0-300 - -Chrysocolla - CuSiH4O5 +2.0000 H+ = + 1.0000 Cu++ + 1.0000 SiO2 + 3.0000 H2O - log_k 6.2142 - -delta_H 0 # Not possible to calculate enthalpy of reaction Chrysocolla -# Enthalpy of formation: 0 kcal/mol - -Chrysotile - Mg3Si2O5(OH)4 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 Mg++ + 5.0000 H2O - log_k 31.1254 - -delta_H -218.041 kJ/mol # Calculated enthalpy of reaction Chrysotile -# Enthalpy of formation: -1043.12 kcal/mol - -analytic -9.2462e+001 -1.1359e-002 1.8312e+004 2.9289e+001 -6.2342e+005 -# -Range: 0-300 - -Cinnabar - HgS +1.0000 H+ = + 1.0000 HS- + 1.0000 Hg++ - log_k -38.9666 - -delta_H 207.401 kJ/mol # Calculated enthalpy of reaction Cinnabar -# Enthalpy of formation: -12.75 kcal/mol - -analytic -1.5413e+002 -4.6846e-002 -6.9806e+003 6.1639e+001 -1.0888e+002 -# -Range: 0-300 - -Claudetite - As2O3 +3.0000 H2O = + 2.0000 H+ + 2.0000 H2AsO3- - log_k -19.7647 - -delta_H 82.3699 kJ/mol # Calculated enthalpy of reaction Claudetite -# Enthalpy of formation: -654.444 kJ/mol - -analytic -1.4164e+002 -6.3704e-002 -2.1679e+003 5.9856e+001 -3.3787e+001 -# -Range: 0-300 - -Clausthalite - PbSe = + 1.0000 Pb++ + 1.0000 Se-- - log_k -36.2531 - -delta_H 0 # Not possible to calculate enthalpy of reaction Clausthalite -# Enthalpy of formation: -102.9 kJ/mol - -analytic -2.6473e+001 -1.0666e-002 -8.5540e+003 8.9226e+000 -1.3347e+002 -# -Range: 0-300 - -Clinochalcomenite - CuSeO3:2H2O = + 1.0000 Cu++ + 1.0000 SeO3-- + 2.0000 H2O - log_k -6.7873 - -delta_H -31.6645 kJ/mol # Calculated enthalpy of reaction Clinochalcomenite -# Enthalpy of formation: -235.066 kcal/mol - -analytic -4.6465e+001 -1.8071e-002 2.0307e+003 1.5455e+001 3.4499e+001 -# -Range: 0-200 - -Clinochlore-14A - Mg5Al2Si3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Mg++ + 12.0000 H2O - log_k 67.2391 - -delta_H -612.379 kJ/mol # Calculated enthalpy of reaction Clinochlore-14A -# Enthalpy of formation: -2116.96 kcal/mol - -analytic -2.0441e+002 -6.2268e-002 3.5388e+004 6.9239e+001 5.5225e+002 -# -Range: 0-300 - -Clinochlore-7A - Mg5Al2Si3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Mg++ + 12.0000 H2O - log_k 70.6124 - -delta_H -628.14 kJ/mol # Calculated enthalpy of reaction Clinochlore-7A -# Enthalpy of formation: -2113.2 kcal/mol - -analytic -2.1644e+002 -6.4187e-002 3.6548e+004 7.4123e+001 5.7037e+002 -# -Range: 0-300 - -Clinoptilolite -# Na.954K.543Ca.761Mg.124Sr.036Ba.062Mn.002Al3.45F +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 14.5330 SiO2 17.8560 H2O - Na.954K.543Ca.761Mg.124Sr.036Ba.062Mn.002Al3.45Fe.017Si14.5330O46.922H21.844 +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 14.5330 SiO2 + 17.8560 H2O - log_k -9.7861 - -delta_H -20.8784 kJ/mol # Calculated enthalpy of reaction Clinoptilolite -# Enthalpy of formation: -20587.8 kJ/mol - -analytic -1.3213e+000 6.4960e-002 5.0630e+004 -4.6120e+001 -7.4699e+006 -# -Range: 0-300 - -Clinoptilolite-Ca - Ca1.7335Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 17.8560 H2O - log_k -7.0095 - -delta_H -74.6745 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Ca -# Enthalpy of formation: -4919.84 kcal/mol - -analytic -4.4820e+001 5.3696e-002 5.4878e+004 -3.1459e+001 -7.5491e+006 -# -Range: 0-300 - -Clinoptilolite-Cs - Cs3.467Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 14.5330 SiO2 + 17.8560 H2O - log_k -13.0578 - -delta_H 96.9005 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Cs -# Enthalpy of formation: -4949.65 kcal/mol - -analytic -8.4746e+000 7.1997e-002 4.9675e+004 -4.1406e+001 -8.0632e+006 -# -Range: 0-300 - -Clinoptilolite-K - K3.467Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.5330 SiO2 + 17.8560 H2O - log_k -10.9485 - -delta_H 67.4862 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-K -# Enthalpy of formation: -4937.77 kcal/mol - -analytic 1.1697e+001 6.9480e-002 4.7718e+004 -4.7442e+001 -7.6907e+006 -# -Range: 0-300 - -Clinoptilolite-NH4 - (NH4)3.467Al3.45Fe.017Si14.533O36:10.922H2O +10.4010 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 NH3 + 14.5330 SiO2 + 17.8560 H2O - log_k -42.4791 - -delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-NH4 -# Enthalpy of formation: 0 kcal/mol - -Clinoptilolite-Na - Na3.467Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8560 H2O - log_k -7.1363 - -delta_H 2.32824 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Na -# Enthalpy of formation: -4912.36 kcal/mol - -analytic -3.4572e+001 6.8377e-002 5.1962e+004 -3.3426e+001 -7.5586e+006 -# -Range: 0-300 - -Clinoptilolite-Sr - Sr1.7335Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 17.8560 H2O - log_k -7.1491 - -delta_H -66.2129 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Sr -# Enthalpy of formation: -4925.1 kcal/mol - -analytic 3.2274e+001 6.7050e-002 5.0880e+004 -5.9597e+001 -7.3876e+006 -# -Range: 0-300 - -Clinoptilolite-dehy -# Sr.036Mg.124Ca.761Mn.002Ba.062K.543Na.954Al3.45F +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 6.9340 H2O 14.5330 SiO2 - Sr.036Mg.124Ca.761Mn.002Ba.062K.543Na.954Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 6.9340 H2O + 14.5330 SiO2 - log_k 25.8490 - -delta_H -276.592 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy -# Enthalpy of formation: -17210.2 kJ/mol - -analytic -2.0505e+002 6.0155e-002 8.2682e+004 1.5333e+001 -9.1369e+006 -# -Range: 0-300 - -Clinoptilolite-dehy-Ca - Ca1.7335Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 6.9340 H2O + 14.5330 SiO2 - log_k 28.6255 - -delta_H -329.278 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Ca -# Enthalpy of formation: -4112.83 kcal/mol - -analytic -1.2948e+002 6.5698e-002 8.0229e+004 -1.2812e+001 -8.8320e+006 -# -Range: 0-300 - -Clinoptilolite-dehy-Cs - Cs3.467Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 6.9340 H2O + 14.5330 SiO2 - log_k 22.5771 - -delta_H -164.837 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Cs -# Enthalpy of formation: -4140.93 kcal/mol - -analytic -1.2852e+002 7.9047e-002 7.7262e+004 -1.0422e+001 -9.4504e+006 -# -Range: 0-300 - -Clinoptilolite-dehy-K - K3.467Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 6.9340 H2O + 14.5330 SiO2 - log_k 24.6865 - -delta_H -191.289 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-K -# Enthalpy of formation: -4129.76 kcal/mol - -analytic -1.2241e+002 7.4761e-002 7.6067e+004 -1.1315e+001 -9.1389e+006 -# -Range: 0-300 - -Clinoptilolite-dehy-NH4 - (NH4)3.467Al3.45Fe.017Si14.533O36 +10.4010 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 NH3 + 6.9340 H2O + 14.5330 SiO2 - log_k -6.8441 - -delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-dehy-NH4 -# Enthalpy of formation: 0 kcal/mol - -Clinoptilolite-dehy-Na - Na3.467Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 6.9340 H2O + 14.5330 SiO2 - log_k 28.4987 - -delta_H -253.798 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Na -# Enthalpy of formation: -4104.98 kcal/mol - -analytic -1.4386e+002 7.6846e-002 7.8723e+004 -5.9741e+000 -8.9159e+006 -# -Range: 0-300 - -Clinoptilolite-dehy-Sr - Sr1.7335Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 6.9340 H2O + 14.5330 SiO2 - log_k 28.4859 - -delta_H -321.553 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Sr -# Enthalpy of formation: -4117.92 kcal/mol - -analytic -1.8410e+002 6.0457e-002 8.3626e+004 6.4304e+000 -9.0962e+006 -# -Range: 0-300 - -Clinoptilolite-hy-Ca -# Ca1.7335Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 18.5790 H2O - Ca1.7335Al3.45Fe.017Si14.533O36:11.645H2O +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 18.5790 H2O - log_k -7.0108 - -delta_H -65.4496 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Ca -# Enthalpy of formation: -4971.44 kcal/mol - -analytic 8.6833e+001 7.1520e-002 4.6854e+004 -7.8023e+001 -7.0900e+006 -# -Range: 0-300 - -Clinoptilolite-hy-Cs -# Cs3.467Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 13.1640 H2O + 14.5330 SiO2 - Cs3.467Al3.45Fe.017Si14.533O36:6.23H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 13.1640 H2O + 14.5330 SiO2 - log_k -13.0621 - -delta_H 44.6397 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Cs -# Enthalpy of formation: -4616.61 kcal/mol - -analytic -2.3362e+001 7.4922e-002 5.4544e+004 -4.1092e+001 -8.3387e+006 -# -Range: 0-300 - -Clinoptilolite-hy-K -# K3.467Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.4330 H2O + 14.5330 SiO2 - K3.467Al3.45Fe.017Si14.533O36:7.499H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.4330 H2O + 14.5330 SiO2 - log_k -10.9523 - -delta_H 29.5879 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-K -# Enthalpy of formation: -4694.86 kcal/mol - -analytic 1.6223e+001 7.3919e-002 5.0447e+004 -5.2790e+001 -7.8484e+006 -# -Range: 0-300 - -Clinoptilolite-hy-Na -# Na3.467Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8110 H2O - Na3.467Al3.45Fe.017Si14.533O36:10.877H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8110 H2O - log_k -7.1384 - -delta_H 1.88166 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Na -# Enthalpy of formation: -4909.18 kcal/mol - -analytic -8.4189e+000 7.2018e-002 5.0501e+004 -4.2851e+001 -7.4714e+006 -# -Range: 0-300 - -Clinoptilolite-hy-Sr -# Sr1.7335Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 20.8270 H2O - Sr1.7335Al3.45Fe.017Si14.533O36:13.893H2O +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 20.8270 H2O - log_k -7.1498 - -delta_H -31.6858 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Sr -# Enthalpy of formation: -5136.33 kcal/mol - -analytic 1.0742e-001 5.9065e-002 4.9985e+004 -4.4648e+001 -7.3382e+006 -# -Range: 0-300 - -Clinozoisite - Ca2Al3Si3O12(OH) +13.0000 H+ = + 2.0000 Ca++ + 3.0000 Al+++ + 3.0000 SiO2 + 7.0000 H2O - log_k 43.2569 - -delta_H -457.755 kJ/mol # Calculated enthalpy of reaction Clinozoisite -# Enthalpy of formation: -1643.78 kcal/mol - -analytic -2.8690e+001 -3.7056e-002 2.2770e+004 3.7880e+000 -2.5834e+005 -# -Range: 0-300 - -Co - Co +2.0000 H+ +0.5000 O2 = + 1.0000 Co++ + 1.0000 H2O - log_k 52.5307 - -delta_H -337.929 kJ/mol # Calculated enthalpy of reaction Co -# Enthalpy of formation: 0 kJ/mol - -analytic -6.2703e+001 -2.0172e-002 1.8888e+004 2.3391e+001 2.9474e+002 -# -Range: 0-300 - -Co(NO3)2 - Co(NO3)2 = + 1.0000 Co++ + 2.0000 NO3- - log_k 8.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co(NO3)2 -# Enthalpy of formation: 0 kcal/mol - -Co(OH)2 - Co(OH)2 +2.0000 H+ = + 1.0000 Co++ + 2.0000 H2O - log_k 12.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2 -# Enthalpy of formation: 0 kcal/mol - -Co2SiO4 - Co2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Co++ + 2.0000 H2O - log_k 6.6808 - -delta_H -88.6924 kJ/mol # Calculated enthalpy of reaction Co2SiO4 -# Enthalpy of formation: -353.011 kcal/mol - -analytic -3.9978e+000 -3.7985e-003 5.1554e+003 -1.5033e+000 -1.6100e+005 -# -Range: 0-300 - -Co3(AsO4)2 - Co3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Co++ - log_k 8.5318 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co3(AsO4)2 -# Enthalpy of formation: 0 kcal/mol - -Co3(PO4)2 - Co3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Co++ - log_k -10.0123 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co3(PO4)2 -# Enthalpy of formation: 0 kcal/mol - -CoCl2 - CoCl2 = + 1.0000 Co++ + 2.0000 Cl- - log_k 8.2641 - -delta_H -79.5949 kJ/mol # Calculated enthalpy of reaction CoCl2 -# Enthalpy of formation: -312.722 kJ/mol - -analytic -2.2386e+002 -8.0936e-002 8.8631e+003 9.1528e+001 1.3837e+002 -# -Range: 0-300 - -CoCl2:2H2O - CoCl2:2H2O = + 1.0000 Co++ + 2.0000 Cl- + 2.0000 H2O - log_k 4.6661 - -delta_H -40.7876 kJ/mol # Calculated enthalpy of reaction CoCl2:2H2O -# Enthalpy of formation: -923.206 kJ/mol - -analytic -5.6411e+001 -2.3390e-002 3.0519e+003 2.3361e+001 5.1845e+001 -# -Range: 0-200 - -CoCl2:6H2O - CoCl2:6H2O = + 1.0000 Co++ + 2.0000 Cl- + 6.0000 H2O - log_k 2.6033 - -delta_H 8.32709 kJ/mol # Calculated enthalpy of reaction CoCl2:6H2O -# Enthalpy of formation: -2115.67 kJ/mol - -analytic -1.5066e+002 -2.2132e-002 5.0591e+003 5.7743e+001 8.5962e+001 -# -Range: 0-200 - -CoF2 - CoF2 = + 1.0000 Co++ + 2.0000 F- - log_k -5.1343 - -delta_H -36.6708 kJ/mol # Calculated enthalpy of reaction CoF2 -# Enthalpy of formation: -692.182 kJ/mol - -analytic -2.5667e+002 -8.4071e-002 7.6256e+003 1.0143e+002 1.1907e+002 -# -Range: 0-300 - -CoF3 - CoF3 = + 1.0000 Co+++ + 3.0000 F- - log_k -4.9558 - -delta_H -103.136 kJ/mol # Calculated enthalpy of reaction CoF3 -# Enthalpy of formation: -193.8 kcal/mol - -analytic -3.7854e+002 -1.2911e-001 1.3215e+004 1.4859e+002 2.0632e+002 -# -Range: 0-300 - -CoFe2O4 - CoFe2O4 +8.0000 H+ = + 1.0000 Co++ + 2.0000 Fe+++ + 4.0000 H2O - log_k 0.8729 - -delta_H -160.674 kJ/mol # Calculated enthalpy of reaction CoFe2O4 -# Enthalpy of formation: -272.466 kcal/mol - -analytic -3.0149e+002 -7.9159e-002 1.5683e+004 1.1046e+002 2.4480e+002 -# -Range: 0-300 - -CoHPO4 - CoHPO4 = + 1.0000 Co++ + 1.0000 HPO4-- - log_k -6.7223 - -delta_H 0 # Not possible to calculate enthalpy of reaction CoHPO4 -# Enthalpy of formation: 0 kcal/mol - -CoO - CoO +2.0000 H+ = + 1.0000 Co++ + 1.0000 H2O - log_k 13.5553 - -delta_H -106.05 kJ/mol # Calculated enthalpy of reaction CoO -# Enthalpy of formation: -237.946 kJ/mol - -analytic -8.4424e+001 -1.9457e-002 7.8616e+003 3.1281e+001 1.2270e+002 -# -Range: 0-300 - -CoS - CoS +1.0000 H+ = + 1.0000 Co++ + 1.0000 HS- - log_k -7.3740 - -delta_H 10.1755 kJ/mol # Calculated enthalpy of reaction CoS -# Enthalpy of formation: -20.182 kcal/mol - -analytic -1.5128e+002 -4.8484e-002 2.9553e+003 5.9983e+001 4.6158e+001 -# -Range: 0-300 - -CoSO4 - CoSO4 = + 1.0000 Co++ + 1.0000 SO4-- - log_k 2.8996 - -delta_H -79.7952 kJ/mol # Calculated enthalpy of reaction CoSO4 -# Enthalpy of formation: -887.964 kJ/mol - -analytic -1.9907e+002 -7.7890e-002 7.7193e+003 8.0525e+001 1.2051e+002 -# -Range: 0-300 - -CoSO4.3Co(OH)2 - CoSO4(Co(OH)2)3 +6.0000 H+ = + 1.0000 SO4-- + 4.0000 Co++ + 6.0000 H2O - log_k 33.2193 - -delta_H -379.41 kJ/mol # Calculated enthalpy of reaction CoSO4.3Co(OH)2 -# Enthalpy of formation: -2477.85 kJ/mol - -analytic -2.2830e+002 -4.0197e-002 2.5937e+004 7.5367e+001 4.4053e+002 -# -Range: 0-200 - -CoSO4:6H2O - CoSO4:6H2O = + 1.0000 Co++ + 1.0000 SO4-- + 6.0000 H2O - log_k -2.3512 - -delta_H 1.08483 kJ/mol # Calculated enthalpy of reaction CoSO4:6H2O -# Enthalpy of formation: -2683.87 kJ/mol - -analytic -2.5469e+002 -7.3092e-002 6.6767e+003 1.0172e+002 1.0426e+002 -# -Range: 0-300 - -CoSO4:H2O - CoSO4:H2O = + 1.0000 Co++ + 1.0000 H2O + 1.0000 SO4-- - log_k -1.2111 - -delta_H -52.6556 kJ/mol # Calculated enthalpy of reaction CoSO4:H2O -# Enthalpy of formation: -287.032 kcal/mol - -analytic -1.0570e+001 -1.6196e-002 1.7180e+003 3.4000e+000 2.9178e+001 -# -Range: 0-200 - -CoSeO3 - CoSeO3 = + 1.0000 Co++ + 1.0000 SeO3-- - log_k -7.0800 - -delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO3 -# Enthalpy of formation: 0 kcal/mol - -CoWO4 - CoWO4 = + 1.0000 Co++ + 1.0000 WO4-- - log_k -12.2779 - -delta_H 13.6231 kJ/mol # Calculated enthalpy of reaction CoWO4 -# Enthalpy of formation: -274.256 kcal/mol - -analytic -3.7731e+001 -2.4719e-002 -1.0347e+003 1.4663e+001 -1.7558e+001 -# -Range: 0-200 - -Coesite - SiO2 = + 1.0000 SiO2 - log_k -3.1893 - -delta_H 28.6144 kJ/mol # Calculated enthalpy of reaction Coesite -# Enthalpy of formation: -216.614 kcal/mol - -analytic -9.7312e+000 9.1773e-003 4.2143e+003 -7.8065e-001 -7.4905e+005 -# -Range: 0-300 - -Coffinite - USiO4 +4.0000 H+ = + 1.0000 SiO2 + 1.0000 U++++ + 2.0000 H2O - log_k -8.0530 - -delta_H -49.2493 kJ/mol # Calculated enthalpy of reaction Coffinite -# Enthalpy of formation: -1991.33 kJ/mol - -analytic 2.3126e+002 6.2389e-002 -4.6189e+003 -9.7976e+001 -7.8517e+001 -# -Range: 0-200 - -Colemanite - Ca2B6O11:5H2O +4.0000 H+ +2.0000 H2O = + 2.0000 Ca++ + 6.0000 B(OH)3 - log_k 21.5148 - -delta_H 0 # Not possible to calculate enthalpy of reaction Colemanite -# Enthalpy of formation: 0 kcal/mol - -Cordierite_anhyd - Mg2Al4Si5O18 +16.0000 H+ = + 2.0000 Mg++ + 4.0000 Al+++ + 5.0000 SiO2 + 8.0000 H2O - log_k 52.3035 - -delta_H -626.219 kJ/mol # Calculated enthalpy of reaction Cordierite_anhyd -# Enthalpy of formation: -2183.2 kcal/mol - -analytic 2.6562e+000 -2.3801e-002 3.5192e+004 -1.9911e+001 -1.0894e+006 -# -Range: 0-300 - -Cordierite_hydr - Mg2Al4Si5O18:H2O +16.0000 H+ = + 2.0000 Mg++ + 4.0000 Al+++ + 5.0000 SiO2 + 9.0000 H2O - log_k 49.8235 - -delta_H -608.814 kJ/mol # Calculated enthalpy of reaction Cordierite_hydr -# Enthalpy of formation: -2255.68 kcal/mol - -analytic -1.2985e+002 -4.1335e-002 4.1566e+004 2.7892e+001 -1.4819e+006 -# -Range: 0-300 - -Corkite - PbFe3(PO4)(SO4)(OH)6 +7.0000 H+ = + 1.0000 HPO4-- + 1.0000 Pb++ + 1.0000 SO4-- + 3.0000 Fe+++ + 6.0000 H2O - log_k -9.7951 - -delta_H 0 # Not possible to calculate enthalpy of reaction Corkite -# Enthalpy of formation: 0 kcal/mol - -Corundum - Al2O3 +6.0000 H+ = + 2.0000 Al+++ + 3.0000 H2O - log_k 18.3121 - -delta_H -258.626 kJ/mol # Calculated enthalpy of reaction Corundum -# Enthalpy of formation: -400.5 kcal/mol - -analytic -1.4278e+002 -7.8519e-002 1.3776e+004 5.5881e+001 2.1501e+002 -# -Range: 0-300 - -Cotunnite - PbCl2 = + 1.0000 Pb++ + 2.0000 Cl- - log_k -4.8406 - -delta_H 26.1441 kJ/mol # Calculated enthalpy of reaction Cotunnite -# Enthalpy of formation: -359.383 kJ/mol - -analytic 1.9624e+001 -1.9161e-002 -3.4686e+003 -2.8806e+000 -5.8909e+001 -# -Range: 0-200 - -Covellite - CuS +1.0000 H+ = + 1.0000 Cu++ + 1.0000 HS- - log_k -22.8310 - -delta_H 101.88 kJ/mol # Calculated enthalpy of reaction Covellite -# Enthalpy of formation: -12.5 kcal/mol - -analytic -1.6068e+002 -4.9040e-002 -1.4234e+003 6.3536e+001 -2.2164e+001 -# -Range: 0-300 - -Cr - Cr +3.0000 H+ +0.7500 O2 = + 1.0000 Cr+++ + 1.5000 H2O - log_k 98.6784 - -delta_H -658.145 kJ/mol # Calculated enthalpy of reaction Cr -# Enthalpy of formation: 0 kJ/mol - -analytic -2.2488e+001 -5.5886e-003 3.4288e+004 3.1585e+000 5.3503e+002 -# -Range: 0-300 - -CrCl3 - CrCl3 = + 1.0000 Cr+++ + 3.0000 Cl- - log_k 17.9728 - -delta_H -183.227 kJ/mol # Calculated enthalpy of reaction CrCl3 -# Enthalpy of formation: -556.5 kJ/mol - -analytic -2.6348e+002 -9.5339e-002 1.4785e+004 1.0517e+002 2.3079e+002 -# -Range: 0-300 - -CrF3 - CrF3 = + 1.0000 Cr+++ + 3.0000 F- - log_k -8.5713 - -delta_H -85.5293 kJ/mol # Calculated enthalpy of reaction CrF3 -# Enthalpy of formation: -277.008 kcal/mol - -analytic -3.2175e+002 -1.0279e-001 1.1394e+004 1.2348e+002 1.7789e+002 -# -Range: 0-300 - -CrF4 - CrF4 +2.0000 H2O = + 0.5000 Cr++ + 0.5000 CrO4-- + 4.0000 F- + 4.0000 H+ - log_k -12.3132 - -delta_H -35.2125 kJ/mol # Calculated enthalpy of reaction CrF4 -# Enthalpy of formation: -298 kcal/mol - -analytic 4.3136e+001 -4.3783e-002 -3.6809e+003 -1.2153e+001 -6.2521e+001 -# -Range: 0-200 - -CrI3 - CrI3 = + 1.0000 Cr+++ + 3.0000 I- - log_k 25.6112 - -delta_H -204.179 kJ/mol # Calculated enthalpy of reaction CrI3 -# Enthalpy of formation: -49 kcal/mol - -analytic 4.9232e+000 -2.5164e-002 8.4026e+003 0.0000e+000 0.0000e+000 -# -Range: 0-200 - -CrO2 - CrO2 = + 0.5000 Cr++ + 0.5000 CrO4-- - log_k -19.1332 - -delta_H 85.9812 kJ/mol # Calculated enthalpy of reaction CrO2 -# Enthalpy of formation: -143 kcal/mol - -analytic 2.7763e+000 -7.7698e-003 -5.2893e+003 -7.4970e-001 -8.9821e+001 -# -Range: 0-200 - -CrO3 - CrO3 +1.0000 H2O = + 1.0000 CrO4-- + 2.0000 H+ - log_k -3.5221 - -delta_H -5.78647 kJ/mol # Calculated enthalpy of reaction CrO3 -# Enthalpy of formation: -140.9 kcal/mol - -analytic -1.3262e+002 -6.1411e-002 2.2083e+003 5.6564e+001 3.4497e+001 -# -Range: 0-300 - -CrS - CrS +1.0000 H+ = + 1.0000 Cr++ + 1.0000 HS- - log_k -0.6304 - -delta_H -26.15 kJ/mol # Calculated enthalpy of reaction CrS -# Enthalpy of formation: -31.9 kcal/mol - -analytic -1.1134e+002 -3.5954e-002 3.8744e+003 4.3815e+001 6.0490e+001 -# -Range: 0-300 - -Cristobalite(alpha) - SiO2 = + 1.0000 SiO2 - log_k -3.4488 - -delta_H 29.2043 kJ/mol # Calculated enthalpy of reaction Cristobalite(alpha) -# Enthalpy of formation: -216.755 kcal/mol - -analytic -1.1936e+001 9.0520e-003 4.3701e+003 -1.1464e-001 -7.6568e+005 -# -Range: 0-300 - -Cristobalite(beta) - SiO2 = + 1.0000 SiO2 - log_k -3.0053 - -delta_H 24.6856 kJ/mol # Calculated enthalpy of reaction Cristobalite(beta) -# Enthalpy of formation: -215.675 kcal/mol - -analytic -4.7414e+000 9.7567e-003 3.8831e+003 -2.5830e+000 -6.9636e+005 -# -Range: 0-300 - -Crocoite - PbCrO4 = + 1.0000 CrO4-- + 1.0000 Pb++ - log_k -12.7177 - -delta_H 48.6181 kJ/mol # Calculated enthalpy of reaction Crocoite -# Enthalpy of formation: -222 kcal/mol - -analytic 3.0842e+001 -1.4430e-002 -5.0292e+003 -9.0525e+000 -8.5414e+001 -# -Range: 0-200 - -Cronstedtite-7A - Fe2Fe2SiO5(OH)4 +10.0000 H+ = + 1.0000 SiO2 + 2.0000 Fe++ + 2.0000 Fe+++ + 7.0000 H2O - log_k 16.2603 - -delta_H -244.266 kJ/mol # Calculated enthalpy of reaction Cronstedtite-7A -# Enthalpy of formation: -697.413 kcal/mol - -analytic -2.3783e+002 -7.1026e-002 1.7752e+004 8.7147e+001 2.7707e+002 -# -Range: 0-300 - -Cs - Cs +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Cs+ - log_k 72.5987 - -delta_H -397.913 kJ/mol # Calculated enthalpy of reaction Cs -# Enthalpy of formation: 0 kJ/mol - -analytic -1.2875e+001 -7.3845e-003 2.1019e+004 6.9347e+000 3.2799e+002 -# -Range: 0-300 - -Cs2NaAmCl6 - Cs2NaAmCl6 = + 1.0000 Am+++ + 1.0000 Na+ + 2.0000 Cs+ + 6.0000 Cl- - log_k 11.7089 - -delta_H -59.7323 kJ/mol # Calculated enthalpy of reaction Cs2NaAmCl6 -# Enthalpy of formation: -2315.8 kJ/mol - -analytic 5.1683e+001 -5.0340e-002 -2.3205e+003 -6.9536e+000 -3.9422e+001 -# -Range: 0-200 - -Cs2U2O7 - Cs2U2O7 +6.0000 H+ = + 2.0000 Cs+ + 2.0000 UO2++ + 3.0000 H2O - log_k 31.0263 - -delta_H -191.57 kJ/mol # Calculated enthalpy of reaction Cs2U2O7 -# Enthalpy of formation: -3220 kJ/mol - -analytic -5.1436e+001 -7.4096e-003 1.2524e+004 1.7827e+001 -1.2899e+005 -# -Range: 0-300 - -Cs2U4O12 - Cs2U4O12 +8.0000 H+ = + 2.0000 Cs+ + 2.0000 UO2+ + 2.0000 UO2++ + 4.0000 H2O - log_k 18.9460 - -delta_H -175.862 kJ/mol # Calculated enthalpy of reaction Cs2U4O12 -# Enthalpy of formation: -5571.8 kJ/mol - -analytic -3.3411e+001 3.6196e-003 1.0508e+004 6.5823e+000 -2.3403e+004 -# -Range: 0-300 - -Cs2UO4 - Cs2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 Cs+ + 2.0000 H2O - log_k 35.8930 - -delta_H -178.731 kJ/mol # Calculated enthalpy of reaction Cs2UO4 -# Enthalpy of formation: -1928 kJ/mol - -analytic -3.0950e+001 -3.5650e-003 1.0690e+004 1.2949e+001 1.6682e+002 -# -Range: 0-300 - -Cu - Cu +2.0000 H+ +0.5000 O2 = + 1.0000 Cu++ + 1.0000 H2O - log_k 31.5118 - -delta_H -214.083 kJ/mol # Calculated enthalpy of reaction Cu -# Enthalpy of formation: 0 kcal/mol - -analytic -7.0719e+001 -2.0300e-002 1.2802e+004 2.6401e+001 1.9979e+002 -# -Range: 0-300 - -Cu3(PO4)2 - Cu3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Cu++ - log_k -12.2247 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2 -# Enthalpy of formation: 0 kcal/mol - -Cu3(PO4)2:3H2O - Cu3(PO4)2:3H2O +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Cu++ + 3.0000 H2O - log_k -10.4763 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2:3H2O -# Enthalpy of formation: 0 kcal/mol - -CuCl2 - CuCl2 = + 1.0000 Cu++ + 2.0000 Cl- - log_k 3.7308 - -delta_H -48.5965 kJ/mol # Calculated enthalpy of reaction CuCl2 -# Enthalpy of formation: -219.874 kJ/mol - -analytic -1.7803e+001 -2.4432e-002 1.5729e+003 9.5104e+000 2.6716e+001 -# -Range: 0-200 - -CuCr2O4 - CuCr2O4 +8.0000 H+ = + 1.0000 Cu++ + 2.0000 Cr+++ + 4.0000 H2O - log_k 16.2174 - -delta_H -268.768 kJ/mol # Calculated enthalpy of reaction CuCr2O4 -# Enthalpy of formation: -307.331 kcal/mol - -analytic -1.8199e+002 -1.0254e-002 2.0123e+004 5.4062e+001 3.4178e+002 -# -Range: 0-200 - -CuF - CuF = + 1.0000 Cu+ + 1.0000 F- - log_k 7.0800 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuF -# Enthalpy of formation: 0 kcal/mol - -CuF2 - CuF2 = + 1.0000 Cu++ + 2.0000 F- - log_k -0.6200 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuF2 -# Enthalpy of formation: 0 kcal/mol - -CuF2:2H2O - CuF2:2H2O = + 1.0000 Cu++ + 2.0000 F- + 2.0000 H2O - log_k -4.5500 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuF2:2H2O -# Enthalpy of formation: 0 kcal/mol - -CuSeO3 - CuSeO3 = + 1.0000 Cu++ + 1.0000 SeO3-- - log_k -7.6767 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuSeO3 -# Enthalpy of formation: 0 kcal/mol - -Cuprite - Cu2O +2.0000 H+ = + 1.0000 H2O + 2.0000 Cu+ - log_k -1.9031 - -delta_H 28.355 kJ/mol # Calculated enthalpy of reaction Cuprite -# Enthalpy of formation: -40.83 kcal/mol - -analytic -8.6240e+001 -1.1445e-002 1.7851e+003 3.3041e+001 2.7880e+001 -# -Range: 0-300 - -Daphnite-14A - Fe5AlAlSi3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Fe++ + 12.0000 H2O - log_k 52.2821 - -delta_H -517.561 kJ/mol # Calculated enthalpy of reaction Daphnite-14A -# Enthalpy of formation: -1693.04 kcal/mol - -analytic -1.5261e+002 -6.1392e-002 2.8283e+004 5.1788e+001 4.4137e+002 -# -Range: 0-300 - -Daphnite-7A - Fe5AlAlSi3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Fe++ + 12.0000 H2O - log_k 55.6554 - -delta_H -532.326 kJ/mol # Calculated enthalpy of reaction Daphnite-7A -# Enthalpy of formation: -1689.51 kcal/mol - -analytic -1.6430e+002 -6.3160e-002 2.9499e+004 5.6442e+001 4.6035e+002 -# -Range: 0-300 - -Dawsonite - NaAlCO3(OH)2 +3.0000 H+ = + 1.0000 Al+++ + 1.0000 HCO3- + 1.0000 Na+ + 2.0000 H2O - log_k 4.3464 - -delta_H -76.3549 kJ/mol # Calculated enthalpy of reaction Dawsonite -# Enthalpy of formation: -1963.96 kJ/mol - -analytic -1.1393e+002 -2.3487e-002 7.1758e+003 4.0900e+001 1.2189e+002 -# -Range: 0-200 - -Delafossite - CuFeO2 +4.0000 H+ = + 1.0000 Cu+ + 1.0000 Fe+++ + 2.0000 H2O - log_k -6.4172 - -delta_H -18.6104 kJ/mol # Calculated enthalpy of reaction Delafossite -# Enthalpy of formation: -126.904 kcal/mol - -analytic -1.5275e+002 -3.5478e-002 5.1404e+003 5.6437e+001 8.0255e+001 -# -Range: 0-300 - -Diaspore - AlHO2 +3.0000 H+ = + 1.0000 Al+++ + 2.0000 H2O - log_k 7.1603 - -delta_H -110.42 kJ/mol # Calculated enthalpy of reaction Diaspore -# Enthalpy of formation: -238.924 kcal/mol - -analytic -1.2618e+002 -3.1671e-002 8.8737e+003 4.5669e+001 1.3850e+002 -# -Range: 0-300 - -Dicalcium_silicate - Ca2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Ca++ + 2.0000 H2O - log_k 37.1725 - -delta_H -217.642 kJ/mol # Calculated enthalpy of reaction Dicalcium_silicate -# Enthalpy of formation: -2317.9 kJ/mol - -analytic -5.9723e+001 -1.3682e-002 1.5461e+004 2.1547e+001 -3.7732e+005 -# -Range: 0-300 - -Diopside - CaMgSi2O6 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 H2O + 2.0000 SiO2 - log_k 20.9643 - -delta_H -133.775 kJ/mol # Calculated enthalpy of reaction Diopside -# Enthalpy of formation: -765.378 kcal/mol - -analytic 7.1240e+001 1.5514e-002 8.1437e+003 -3.0672e+001 -5.6880e+005 -# -Range: 0-300 - -Dioptase - CuSiO2(OH)2 +2.0000 H+ = + 1.0000 Cu++ + 1.0000 SiO2 + 2.0000 H2O - log_k 6.0773 - -delta_H -25.2205 kJ/mol # Calculated enthalpy of reaction Dioptase -# Enthalpy of formation: -1358.47 kJ/mol - -analytic 2.3913e+002 6.2669e-002 -5.4030e+003 -9.4420e+001 -9.1834e+001 -# -Range: 0-200 - -Dolomite - CaMg(CO3)2 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 HCO3- - log_k 2.5135 - -delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite -# Enthalpy of formation: -556.631 kcal/mol - -analytic -3.1782e+002 -9.8179e-002 1.0845e+004 1.2657e+002 1.6932e+002 -# -Range: 0-300 - -Dolomite-dis - CaMg(CO3)2 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 HCO3- - log_k 4.0579 - -delta_H -72.2117 kJ/mol # Calculated enthalpy of reaction Dolomite-dis -# Enthalpy of formation: -553.704 kcal/mol - -analytic -3.1706e+002 -9.7886e-002 1.1442e+004 1.2604e+002 1.7864e+002 -# -Range: 0-300 - -Dolomite-ord - CaMg(CO3)2 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 HCO3- - log_k 2.5135 - -delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite-ord -# Enthalpy of formation: -556.631 kcal/mol - -analytic -3.1654e+002 -9.7902e-002 1.0805e+004 1.2607e+002 1.6870e+002 -# -Range: 0-300 - -Downeyite - SeO2 +1.0000 H2O = + 1.0000 SeO3-- + 2.0000 H+ - log_k -6.7503 - -delta_H 1.74473 kJ/mol # Calculated enthalpy of reaction Downeyite -# Enthalpy of formation: -53.8 kcal/mol - -analytic -1.2868e+002 -6.1183e-002 1.5802e+003 5.4490e+001 2.4696e+001 -# -Range: 0-300 - -Dy - Dy +3.0000 H+ +0.7500 O2 = + 1.0000 Dy+++ + 1.5000 H2O - log_k 180.8306 - -delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Dy -# Enthalpy of formation: 0 kJ/mol - -analytic -6.8317e+001 -2.8321e-002 5.8927e+004 2.4211e+001 9.1953e+002 -# -Range: 0-300 - -Dy(OH)3 - Dy(OH)3 +3.0000 H+ = + 1.0000 Dy+++ + 3.0000 H2O - log_k 15.8852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3 -# Enthalpy of formation: 0 kcal/mol - -Dy(OH)3(am) - Dy(OH)3 +3.0000 H+ = + 1.0000 Dy+++ + 3.0000 H2O - log_k 17.4852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3(am) -# Enthalpy of formation: 0 kcal/mol - -Dy2(CO3)3 - Dy2(CO3)3 +3.0000 H+ = + 2.0000 Dy+++ + 3.0000 HCO3- - log_k -3.0136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy2(CO3)3 -# Enthalpy of formation: 0 kcal/mol - -Dy2O3 - Dy2O3 +6.0000 H+ = + 2.0000 Dy+++ + 3.0000 H2O - log_k 47.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy2O3 -# Enthalpy of formation: 0 kcal/mol - -DyF3:.5H2O - DyF3:.5H2O = + 0.5000 H2O + 1.0000 Dy+++ + 3.0000 F- - log_k -16.5000 - -delta_H 0 # Not possible to calculate enthalpy of reaction DyF3:.5H2O -# Enthalpy of formation: 0 kcal/mol - -DyPO4:10H2O - DyPO4:10H2O +1.0000 H+ = + 1.0000 Dy+++ + 1.0000 HPO4-- + 10.0000 H2O - log_k -11.9782 - -delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4:10H2O -# Enthalpy of formation: 0 kcal/mol - -Enstatite - MgSiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 Mg++ + 1.0000 SiO2 - log_k 11.3269 - -delta_H -82.7302 kJ/mol # Calculated enthalpy of reaction Enstatite -# Enthalpy of formation: -369.686 kcal/mol - -analytic -4.9278e+001 -3.2832e-003 9.5205e+003 1.4437e+001 -5.4324e+005 -# -Range: 0-300 - -Epidote - Ca2FeAl2Si3O12OH +13.0000 H+ = + 1.0000 Fe+++ + 2.0000 Al+++ + 2.0000 Ca++ + 3.0000 SiO2 + 7.0000 H2O - log_k 32.9296 - -delta_H -386.451 kJ/mol # Calculated enthalpy of reaction Epidote -# Enthalpy of formation: -1543.99 kcal/mol - -analytic -2.6187e+001 -3.6436e-002 1.9351e+004 3.3671e+000 -3.0319e+005 -# -Range: 0-300 - -Epidote-ord - FeCa2Al2(OH)(SiO4)3 +13.0000 H+ = + 1.0000 Fe+++ + 2.0000 Al+++ + 2.0000 Ca++ + 3.0000 SiO2 + 7.0000 H2O - log_k 32.9296 - -delta_H -386.351 kJ/mol # Calculated enthalpy of reaction Epidote-ord -# Enthalpy of formation: -1544.02 kcal/mol - -analytic 1.9379e+001 -3.2870e-002 1.5692e+004 -1.1901e+001 2.4485e+002 -# -Range: 0-300 - -Epsomite - MgSO4:7H2O = + 1.0000 Mg++ + 1.0000 SO4-- + 7.0000 H2O - log_k -1.9623 - -delta_H 0 # Not possible to calculate enthalpy of reaction Epsomite -# Enthalpy of formation: 0 kcal/mol - -Er - Er +3.0000 H+ +0.7500 O2 = + 1.0000 Er+++ + 1.5000 H2O - log_k 181.7102 - -delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Er -# Enthalpy of formation: 0 kJ/mol - -analytic -1.4459e+002 -3.8221e-002 6.4073e+004 5.1047e+001 -3.1503e+005 -# -Range: 0-300 - -Er(OH)3 - Er(OH)3 +3.0000 H+ = + 1.0000 Er+++ + 3.0000 H2O - log_k 14.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3 -# Enthalpy of formation: 0 kcal/mol - -Er(OH)3(am) - Er(OH)3 +3.0000 H+ = + 1.0000 Er+++ + 3.0000 H2O - log_k 18.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3(am) -# Enthalpy of formation: 0 kcal/mol - -Er2(CO3)3 - Er2(CO3)3 +3.0000 H+ = + 2.0000 Er+++ + 3.0000 HCO3- - log_k -2.6136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er2(CO3)3 -# Enthalpy of formation: 0 kcal/mol - -Er2O3 - Er2O3 +6.0000 H+ = + 2.0000 Er+++ + 3.0000 H2O - log_k 42.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er2O3 -# Enthalpy of formation: 0 kcal/mol - -ErF3:.5H2O - ErF3:.5H2O = + 0.5000 H2O + 1.0000 Er+++ + 3.0000 F- - log_k -16.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction ErF3:.5H2O -# Enthalpy of formation: 0 kcal/mol - -ErPO4:10H2O - ErPO4:10H2O +1.0000 H+ = + 1.0000 Er+++ + 1.0000 HPO4-- + 10.0000 H2O - log_k -11.8782 - -delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4:10H2O -# Enthalpy of formation: 0 kcal/mol - -Erythrite - Co3(AsO4)2:8H2O +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Co++ + 8.0000 H2O - log_k 6.3930 - -delta_H 0 # Not possible to calculate enthalpy of reaction Erythrite -# Enthalpy of formation: 0 kcal/mol - -Eskolaite - Cr2O3 +2.0000 H2O +1.5000 O2 = + 2.0000 CrO4-- + 4.0000 H+ - log_k -9.1306 - -delta_H -32.6877 kJ/mol # Calculated enthalpy of reaction Eskolaite -# Enthalpy of formation: -1139.74 kJ/mol - -analytic -2.0411e+002 -1.2809e-001 2.2197e+003 9.1186e+001 3.4697e+001 -# -Range: 0-300 - -Ettringite - Ca6Al2(SO4)3(OH)12:26H2O +12.0000 H+ = + 2.0000 Al+++ + 3.0000 SO4-- + 6.0000 Ca++ + 38.0000 H2O - log_k 62.5362 - -delta_H -382.451 kJ/mol # Calculated enthalpy of reaction Ettringite -# Enthalpy of formation: -4193 kcal/mol - -analytic -1.0576e+003 -1.1585e-001 5.9580e+004 3.8585e+002 1.0121e+003 -# -Range: 0-200 - -Eu - Eu +3.0000 H+ +0.7500 O2 = + 1.0000 Eu+++ + 1.5000 H2O - log_k 165.1443 - -delta_H -1025.08 kJ/mol # Calculated enthalpy of reaction Eu -# Enthalpy of formation: 0 kJ/mol - -analytic -6.5749e+001 -2.8921e-002 5.4018e+004 2.3561e+001 8.4292e+002 -# -Range: 0-300 - -Eu(IO3)3:2H2O - Eu(IO3)3:2H2O = + 1.0000 Eu+++ + 2.0000 H2O + 3.0000 IO3- - log_k -11.6999 - -delta_H 20.8847 kJ/mol # Calculated enthalpy of reaction Eu(IO3)3:2H2O -# Enthalpy of formation: -1861.99 kJ/mol - -analytic -3.4616e+001 -1.9914e-002 -1.1966e+003 1.3276e+001 -2.0308e+001 -# -Range: 0-200 - -Eu(NO3)3:6H2O - Eu(NO3)3:6H2O = + 1.0000 Eu+++ + 3.0000 NO3- + 6.0000 H2O - log_k 1.3082 - -delta_H 15.2254 kJ/mol # Calculated enthalpy of reaction Eu(NO3)3:6H2O -# Enthalpy of formation: -2956.11 kJ/mol - -analytic -1.3205e+002 -2.0427e-002 3.9623e+003 5.0976e+001 6.7332e+001 -# -Range: 0-200 - -Eu(OH)2.5Cl.5 - Eu(OH)2.5Cl.5 +2.5000 H+ = + 0.5000 Cl- + 1.0000 Eu+++ + 2.5000 H2O - log_k 12.5546 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2.5Cl.5 -# Enthalpy of formation: 0 kcal/mol - -Eu(OH)2Cl - Eu(OH)2Cl +2.0000 H+ = + 1.0000 Cl- + 1.0000 Eu+++ + 2.0000 H2O - log_k 8.7974 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2Cl -# Enthalpy of formation: 0 kcal/mol - -Eu(OH)3 - Eu(OH)3 +3.0000 H+ = + 1.0000 Eu+++ + 3.0000 H2O - log_k 15.3482 - -delta_H -126.897 kJ/mol # Calculated enthalpy of reaction Eu(OH)3 -# Enthalpy of formation: -1336.04 kJ/mol - -analytic -6.3077e+001 -6.1421e-003 8.7323e+003 2.0595e+001 1.4831e+002 -# -Range: 0-200 - -Eu2(CO3)3:3H2O - Eu2(CO3)3:3H2O +3.0000 H+ = + 2.0000 Eu+++ + 3.0000 H2O + 3.0000 HCO3- - log_k -5.8707 - -delta_H -137.512 kJ/mol # Calculated enthalpy of reaction Eu2(CO3)3:3H2O -# Enthalpy of formation: -4000.65 kJ/mol - -analytic -1.4134e+002 -4.0240e-002 9.5883e+003 4.6591e+001 1.6287e+002 -# -Range: 0-200 - -Eu2(SO4)3:8H2O - Eu2(SO4)3:8H2O = + 2.0000 Eu+++ + 3.0000 SO4-- + 8.0000 H2O - log_k -10.8524 - -delta_H -86.59 kJ/mol # Calculated enthalpy of reaction Eu2(SO4)3:8H2O -# Enthalpy of formation: -6139.77 kJ/mol - -analytic -5.6582e+001 -3.8846e-002 3.3821e+003 1.8561e+001 5.7452e+001 -# -Range: 0-200 - -Eu2O3(cubic) - Eu2O3 +6.0000 H+ = + 2.0000 Eu+++ + 3.0000 H2O - log_k 51.7818 - -delta_H -406.403 kJ/mol # Calculated enthalpy of reaction Eu2O3(cubic) -# Enthalpy of formation: -1661.96 kJ/mol - -analytic -5.3469e+001 -1.2554e-002 2.1925e+004 1.4324e+001 3.7233e+002 -# -Range: 0-200 - -Eu2O3(monoclinic) - Eu2O3 +6.0000 H+ = + 2.0000 Eu+++ + 3.0000 H2O - log_k 53.3936 - -delta_H -417.481 kJ/mol # Calculated enthalpy of reaction Eu2O3(monoclinic) -# Enthalpy of formation: -1650.88 kJ/mol - -analytic -5.4022e+001 -1.2627e-002 2.2508e+004 1.4416e+001 3.8224e+002 -# -Range: 0-200 - -Eu3O4 - Eu3O4 +8.0000 H+ = + 1.0000 Eu++ + 2.0000 Eu+++ + 4.0000 H2O - log_k 87.0369 - -delta_H -611.249 kJ/mol # Calculated enthalpy of reaction Eu3O4 -# Enthalpy of formation: -2270.56 kJ/mol - -analytic -1.1829e+002 -2.0354e-002 3.4981e+004 3.8007e+001 5.9407e+002 -# -Range: 0-200 - -EuBr3 - EuBr3 = + 1.0000 Eu+++ + 3.0000 Br- - log_k 29.8934 - -delta_H -217.166 kJ/mol # Calculated enthalpy of reaction EuBr3 -# Enthalpy of formation: -752.769 kJ/mol - -analytic 6.0207e+001 -2.5234e-002 6.6823e+003 -1.8276e+001 1.1345e+002 -# -Range: 0-200 - -EuCl2 - EuCl2 = + 1.0000 Eu++ + 2.0000 Cl- - log_k 5.9230 - -delta_H -39.2617 kJ/mol # Calculated enthalpy of reaction EuCl2 -# Enthalpy of formation: -822.5 kJ/mol - -analytic -2.5741e+001 -2.4956e-002 1.5713e+003 1.3670e+001 2.6691e+001 -# -Range: 0-200 - -EuCl3 - EuCl3 = + 1.0000 Eu+++ + 3.0000 Cl- - log_k 19.7149 - -delta_H -170.861 kJ/mol # Calculated enthalpy of reaction EuCl3 -# Enthalpy of formation: -935.803 kJ/mol - -analytic 3.2865e+001 -3.1877e-002 4.9792e+003 -8.2294e+000 8.4542e+001 -# -Range: 0-200 - -EuCl3:6H2O - EuCl3:6H2O = + 1.0000 Eu+++ + 3.0000 Cl- + 6.0000 H2O - log_k 4.9090 - -delta_H -40.0288 kJ/mol # Calculated enthalpy of reaction EuCl3:6H2O -# Enthalpy of formation: -2781.66 kJ/mol - -analytic -1.0987e+002 -2.9851e-002 4.9991e+003 4.3198e+001 8.4930e+001 -# -Range: 0-200 - -EuF3:0.5H2O - EuF3:0.5H2O = + 0.5000 H2O + 1.0000 Eu+++ + 3.0000 F- - log_k -16.4847 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuF3:0.5H2O -# Enthalpy of formation: 0 kcal/mol - -EuO - EuO +2.0000 H+ = + 1.0000 Eu++ + 1.0000 H2O - log_k 37.4800 - -delta_H -221.196 kJ/mol # Calculated enthalpy of reaction EuO -# Enthalpy of formation: -592.245 kJ/mol - -analytic -8.9517e+001 -1.7523e-002 1.4385e+004 3.3933e+001 2.2449e+002 -# -Range: 0-300 - -EuOCl - EuOCl +2.0000 H+ = + 1.0000 Cl- + 1.0000 Eu+++ + 1.0000 H2O - log_k 15.6683 - -delta_H -147.173 kJ/mol # Calculated enthalpy of reaction EuOCl -# Enthalpy of formation: -911.17 kJ/mol - -analytic -7.7446e+000 -1.4960e-002 6.6242e+003 2.2813e+000 1.1249e+002 -# -Range: 0-200 - -EuOHCO3 - EuOHCO3 +2.0000 H+ = + 1.0000 Eu+++ + 1.0000 H2O + 1.0000 HCO3- - log_k 2.5239 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3 -# Enthalpy of formation: 0 kcal/mol - -EuPO4:10H2O - EuPO4:10H2O +1.0000 H+ = + 1.0000 Eu+++ + 1.0000 HPO4-- + 10.0000 H2O - log_k -12.0782 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4:10H2O -# Enthalpy of formation: 0 kcal/mol - -EuS - EuS +1.0000 H+ = + 1.0000 Eu++ + 1.0000 HS- - log_k 14.9068 - -delta_H -96.4088 kJ/mol # Calculated enthalpy of reaction EuS -# Enthalpy of formation: -447.302 kJ/mol - -analytic -4.1026e+001 -1.5582e-002 5.7842e+003 1.6639e+001 9.8238e+001 -# -Range: 0-200 - -EuSO4 - EuSO4 = + 1.0000 Eu++ + 1.0000 SO4-- - log_k -8.8449 - -delta_H 33.873 kJ/mol # Calculated enthalpy of reaction EuSO4 -# Enthalpy of formation: -1471.08 kJ/mol - -analytic 3.0262e-001 -1.7571e-002 -3.0392e+003 2.5356e+000 -5.1610e+001 -# -Range: 0-200 - -Eucryptite - LiAlSiO4 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Li+ + 1.0000 SiO2 + 2.0000 H2O - log_k 13.6106 - -delta_H -141.818 kJ/mol # Calculated enthalpy of reaction Eucryptite -# Enthalpy of formation: -2124.41 kJ/mol - -analytic -2.2213e+000 -8.2498e-003 6.4838e+003 -1.4183e+000 1.0117e+002 -# -Range: 0-300 - -Fayalite - Fe2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Fe++ + 2.0000 H2O - log_k 19.1113 - -delta_H -152.256 kJ/mol # Calculated enthalpy of reaction Fayalite -# Enthalpy of formation: -354.119 kcal/mol - -analytic 1.3853e+001 -3.5501e-003 7.1496e+003 -6.8710e+000 -6.3310e+004 -# -Range: 0-300 - -Fe - Fe +2.0000 H+ +0.5000 O2 = + 1.0000 Fe++ + 1.0000 H2O - log_k 59.0325 - -delta_H -372.029 kJ/mol # Calculated enthalpy of reaction Fe -# Enthalpy of formation: 0 kcal/mol - -analytic -6.2882e+001 -2.0379e-002 2.0690e+004 2.3673e+001 3.2287e+002 -# -Range: 0-300 - -Fe(OH)2 - Fe(OH)2 +2.0000 H+ = + 1.0000 Fe++ + 2.0000 H2O - log_k 13.9045 - -delta_H -95.4089 kJ/mol # Calculated enthalpy of reaction Fe(OH)2 -# Enthalpy of formation: -568.525 kJ/mol - -analytic -8.6666e+001 -1.8440e-002 7.5723e+003 3.2597e+001 1.1818e+002 -# -Range: 0-300 - -Fe(OH)3 - Fe(OH)3 +3.0000 H+ = + 1.0000 Fe+++ + 3.0000 H2O - log_k 5.6556 - -delta_H -84.0824 kJ/mol # Calculated enthalpy of reaction Fe(OH)3 -# Enthalpy of formation: -823.013 kJ/mol - -analytic -1.3316e+002 -3.1284e-002 7.9753e+003 4.9052e+001 1.2449e+002 -# -Range: 0-300 - -Fe2(SO4)3 - Fe2(SO4)3 = + 2.0000 Fe+++ + 3.0000 SO4-- - log_k 3.2058 - -delta_H -250.806 kJ/mol # Calculated enthalpy of reaction Fe2(SO4)3 -# Enthalpy of formation: -2577.16 kJ/mol - -analytic -5.8649e+002 -2.3718e-001 2.2736e+004 2.3601e+002 3.5495e+002 -# -Range: 0-300 - -FeF2 - FeF2 = + 1.0000 Fe++ + 2.0000 F- - log_k -2.3817 - -delta_H -51.6924 kJ/mol # Calculated enthalpy of reaction FeF2 -# Enthalpy of formation: -711.26 kJ/mol - -analytic -2.5687e+002 -8.4091e-002 8.4262e+003 1.0154e+002 1.3156e+002 -# -Range: 0-300 - -FeF3 - FeF3 = + 1.0000 Fe+++ + 3.0000 F- - log_k -19.2388 - -delta_H -13.8072 kJ/mol # Calculated enthalpy of reaction FeF3 -# Enthalpy of formation: -249 kcal/mol - -analytic -1.6215e+001 -3.7450e-002 -1.8926e+003 5.8485e+000 -3.2134e+001 -# -Range: 0-200 - -FeO - FeO +2.0000 H+ = + 1.0000 Fe++ + 1.0000 H2O - log_k 13.5318 - -delta_H -106.052 kJ/mol # Calculated enthalpy of reaction FeO -# Enthalpy of formation: -65.02 kcal/mol - -analytic -7.8750e+001 -1.8268e-002 7.6852e+003 2.9074e+001 1.1994e+002 -# -Range: 0-300 - -FeSO4 - FeSO4 = + 1.0000 Fe++ + 1.0000 SO4-- - log_k 2.6565 - -delta_H -73.0878 kJ/mol # Calculated enthalpy of reaction FeSO4 -# Enthalpy of formation: -928.771 kJ/mol - -analytic -2.0794e+002 -7.6891e-002 7.8705e+003 8.3685e+001 1.2287e+002 -# -Range: 0-300 - -FeV2O4 - FeV2O4 +8.0000 H+ = + 1.0000 Fe++ + 2.0000 V+++ + 4.0000 H2O - log_k 280.5528 - -delta_H -1733.42 kJ/mol # Calculated enthalpy of reaction FeV2O4 -# Enthalpy of formation: -5.8 kcal/mol - -analytic -1.6736e+002 -1.9398e-002 9.5736e+004 5.3582e+001 1.6258e+003 -# -Range: 0-200 - -Ferrite-Ca - CaFe2O4 +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Fe+++ + 4.0000 H2O - log_k 21.5217 - -delta_H -264.738 kJ/mol # Calculated enthalpy of reaction Ferrite-Ca -# Enthalpy of formation: -363.494 kcal/mol - -analytic -2.8472e+002 -7.5870e-002 2.0688e+004 1.0485e+002 3.2289e+002 -# -Range: 0-300 - -Ferrite-Cu - CuFe2O4 +8.0000 H+ = + 1.0000 Cu++ + 2.0000 Fe+++ + 4.0000 H2O - log_k 10.3160 - -delta_H -211.647 kJ/mol # Calculated enthalpy of reaction Ferrite-Cu -# Enthalpy of formation: -965.178 kJ/mol - -analytic -3.1271e+002 -7.9976e-002 1.8818e+004 1.1466e+002 2.9374e+002 -# -Range: 0-300 - -Ferrite-Dicalcium - Ca2Fe2O5 +10.0000 H+ = + 2.0000 Ca++ + 2.0000 Fe+++ + 5.0000 H2O - log_k 56.8331 - -delta_H -475.261 kJ/mol # Calculated enthalpy of reaction Ferrite-Dicalcium -# Enthalpy of formation: -2139.26 kJ/mol - -analytic -3.6277e+002 -9.5015e-002 3.3898e+004 1.3506e+002 5.2906e+002 -# -Range: 0-300 - -Ferrite-Mg - MgFe2O4 +8.0000 H+ = + 1.0000 Mg++ + 2.0000 Fe+++ + 4.0000 H2O - log_k 21.0551 - -delta_H -280.056 kJ/mol # Calculated enthalpy of reaction Ferrite-Mg -# Enthalpy of formation: -1428.42 kJ/mol - -analytic -2.8297e+002 -7.4820e-002 2.1333e+004 1.0295e+002 3.3296e+002 -# -Range: 0-300 - -Ferrite-Zn - ZnFe2O4 +8.0000 H+ = + 1.0000 Zn++ + 2.0000 Fe+++ + 4.0000 H2O - log_k 11.7342 - -delta_H -226.609 kJ/mol # Calculated enthalpy of reaction Ferrite-Zn -# Enthalpy of formation: -1169.29 kJ/mol - -analytic -2.9809e+002 -7.7263e-002 1.9067e+004 1.0866e+002 2.9761e+002 -# -Range: 0-300 - -Ferroselite - FeSe2 +0.5000 H2O = + 0.2500 O2 + 1.0000 Fe+++ + 1.0000 H+ + 2.0000 Se-- - log_k -80.7998 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ferroselite -# Enthalpy of formation: -25 kcal/mol - -analytic -7.2971e+001 -2.4992e-002 -1.6246e+004 2.1860e+001 -2.5348e+002 -# -Range: 0-300 - -Ferrosilite - FeSiO3 +2.0000 H+ = + 1.0000 Fe++ + 1.0000 H2O + 1.0000 SiO2 - log_k 7.4471 - -delta_H -60.6011 kJ/mol # Calculated enthalpy of reaction Ferrosilite -# Enthalpy of formation: -285.658 kcal/mol - -analytic 9.0041e+000 3.7917e-003 5.1625e+003 -6.3009e+000 -3.9565e+005 -# -Range: 0-300 - -Fluorapatite - Ca5(PO4)3F +3.0000 H+ = + 1.0000 F- + 3.0000 HPO4-- + 5.0000 Ca++ - log_k -24.9940 - -delta_H -90.8915 kJ/mol # Calculated enthalpy of reaction Fluorapatite -# Enthalpy of formation: -6836.12 kJ/mol - -analytic -9.3648e+002 -3.2688e-001 2.4398e+004 3.7461e+002 3.8098e+002 -# -Range: 0-300 - -Fluorite - CaF2 = + 1.0000 Ca++ + 2.0000 F- - log_k -10.0370 - -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction Fluorite -# Enthalpy of formation: -293 kcal/mol - -analytic -2.5036e+002 -8.4183e-002 4.9525e+003 1.0054e+002 7.7353e+001 -# -Range: 0-300 - -Forsterite - Mg2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Mg++ - log_k 27.8626 - -delta_H -205.614 kJ/mol # Calculated enthalpy of reaction Forsterite -# Enthalpy of formation: -520 kcal/mol - -analytic -7.6195e+001 -1.4013e-002 1.4763e+004 2.5090e+001 -3.0379e+005 -# -Range: 0-300 - -Foshagite - Ca4Si3O9(OH)2:0.5H2O +8.0000 H+ = + 3.0000 SiO2 + 4.0000 Ca++ + 5.5000 H2O - log_k 65.9210 - -delta_H -359.839 kJ/mol # Calculated enthalpy of reaction Foshagite -# Enthalpy of formation: -1438.27 kcal/mol - -analytic 2.9983e+001 5.5272e-003 2.3427e+004 -1.3879e+001 -8.9461e+005 -# -Range: 0-300 - -Frankdicksonite - BaF2 = + 1.0000 Ba++ + 2.0000 F- - log_k -5.7600 - -delta_H 0 # Not possible to calculate enthalpy of reaction Frankdicksonite -# Enthalpy of formation: 0 kcal/mol - -Freboldite - CoSe = + 1.0000 Co++ + 1.0000 Se-- - log_k -24.3358 - -delta_H 0 # Not possible to calculate enthalpy of reaction Freboldite -# Enthalpy of formation: -15.295 kcal/mol - -analytic -1.3763e+001 -1.6924e-003 -3.6938e+003 9.3574e-001 -6.2723e+001 -# -Range: 0-200 - -Ga - Ga +3.0000 H+ +0.7500 O2 = + 1.0000 Ga+++ + 1.5000 H2O - log_k 92.3567 - -delta_H -631.368 kJ/mol # Calculated enthalpy of reaction Ga -# Enthalpy of formation: 0 kJ/mol - -analytic -1.3027e+002 -3.9539e-002 3.6027e+004 4.6280e+001 -8.5461e+004 -# -Range: 0-300 - -Galena - PbS +1.0000 H+ = + 1.0000 HS- + 1.0000 Pb++ - log_k -14.8544 - -delta_H 83.1361 kJ/mol # Calculated enthalpy of reaction Galena -# Enthalpy of formation: -23.5 kcal/mol - -analytic -1.2124e+002 -4.3477e-002 -1.6463e+003 5.0454e+001 -2.5654e+001 -# -Range: 0-300 - -Gaylussite - CaNa2(CO3)2:5H2O +2.0000 H+ = + 1.0000 Ca++ + 2.0000 HCO3- + 2.0000 Na+ + 5.0000 H2O - log_k 11.1641 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gaylussite -# Enthalpy of formation: 0 kcal/mol - -Gd - Gd +3.0000 H+ +0.7500 O2 = + 1.0000 Gd+++ + 1.5000 H2O - log_k 180.7573 - -delta_H -1106.67 kJ/mol # Calculated enthalpy of reaction Gd -# Enthalpy of formation: 0 kJ/mol - -analytic -3.3949e+002 -6.5698e-002 7.4278e+004 1.2189e+002 -9.7055e+005 -# -Range: 0-300 - -Gd(OH)3 - Gd(OH)3 +3.0000 H+ = + 1.0000 Gd+++ + 3.0000 H2O - log_k 15.5852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3 -# Enthalpy of formation: 0 kcal/mol - -Gd(OH)3(am) - Gd(OH)3 +3.0000 H+ = + 1.0000 Gd+++ + 3.0000 H2O - log_k 17.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3(am) -# Enthalpy of formation: 0 kcal/mol - -Gd2(CO3)3 - Gd2(CO3)3 +3.0000 H+ = + 2.0000 Gd+++ + 3.0000 HCO3- - log_k -3.7136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd2(CO3)3 -# Enthalpy of formation: 0 kcal/mol - -Gd2O3 - Gd2O3 +6.0000 H+ = + 2.0000 Gd+++ + 3.0000 H2O - log_k 53.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd2O3 -# Enthalpy of formation: 0 kcal/mol - -GdF3:.5H2O - GdF3:.5H2O = + 0.5000 H2O + 1.0000 Gd+++ + 3.0000 F- - log_k -16.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction GdF3:.5H2O -# Enthalpy of formation: 0 kcal/mol - -GdPO4:10H2O - GdPO4:10H2O +1.0000 H+ = + 1.0000 Gd+++ + 1.0000 HPO4-- + 10.0000 H2O - log_k -11.9782 - -delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4:10H2O -# Enthalpy of formation: 0 kcal/mol - -Gehlenite - Ca2Al2SiO7 +10.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 2.0000 Ca++ + 5.0000 H2O - log_k 56.2997 - -delta_H -489.934 kJ/mol # Calculated enthalpy of reaction Gehlenite -# Enthalpy of formation: -951.225 kcal/mol - -analytic -2.1784e+002 -6.7200e-002 2.9779e+004 7.8488e+001 4.6473e+002 -# -Range: 0-300 - -Gibbsite - Al(OH)3 +3.0000 H+ = + 1.0000 Al+++ + 3.0000 H2O - log_k 7.7560 - -delta_H -102.788 kJ/mol # Calculated enthalpy of reaction Gibbsite -# Enthalpy of formation: -309.065 kcal/mol - -analytic -1.1403e+002 -3.6453e-002 7.7236e+003 4.3134e+001 1.2055e+002 -# -Range: 0-300 - -Gismondine - Ca2Al4Si4O16:9H2O +16.0000 H+ = + 2.0000 Ca++ + 4.0000 Al+++ + 4.0000 SiO2 + 17.0000 H2O - log_k 41.7170 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gismondine -# Enthalpy of formation: 0 kcal/mol - -Glauberite - Na2Ca(SO4)2 = + 1.0000 Ca++ + 2.0000 Na+ + 2.0000 SO4-- - log_k -5.4690 - -delta_H 0 # Not possible to calculate enthalpy of reaction Glauberite -# Enthalpy of formation: 0 kcal/mol - -Goethite - FeOOH +3.0000 H+ = + 1.0000 Fe+++ + 2.0000 H2O - log_k 0.5345 - -delta_H -61.9291 kJ/mol # Calculated enthalpy of reaction Goethite -# Enthalpy of formation: -559.328 kJ/mol - -analytic -6.0331e+001 -1.0847e-002 4.7759e+003 1.9429e+001 8.1122e+001 -# -Range: 0-200 - -Greenalite - Fe3Si2O5(OH)4 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 Fe++ + 5.0000 H2O - log_k 22.6701 - -delta_H -165.297 kJ/mol # Calculated enthalpy of reaction Greenalite -# Enthalpy of formation: -787.778 kcal/mol - -analytic -1.4187e+001 -3.8377e-003 1.1710e+004 1.6442e+000 -4.8290e+005 -# -Range: 0-300 - -Grossular - Ca3Al2(SiO4)3 +12.0000 H+ = + 2.0000 Al+++ + 3.0000 Ca++ + 3.0000 SiO2 + 6.0000 H2O - log_k 51.9228 - -delta_H -432.006 kJ/mol # Calculated enthalpy of reaction Grossular -# Enthalpy of formation: -1582.74 kcal/mol - -analytic 2.9389e+001 -2.2478e-002 2.0323e+004 -1.4624e+001 -2.5674e+005 -# -Range: 0-300 - -Gypsum - CaSO4:2H2O = + 1.0000 Ca++ + 1.0000 SO4-- + 2.0000 H2O - log_k -4.4823 - -delta_H -1.66746 kJ/mol # Calculated enthalpy of reaction Gypsum -# Enthalpy of formation: -2022.69 kJ/mol - -analytic -2.4417e+002 -8.3329e-002 5.5958e+003 9.9301e+001 8.7389e+001 -# -Range: 0-300 - -Gyrolite - Ca2Si3O7(OH)2:1.5H2O +4.0000 H+ = + 2.0000 Ca++ + 3.0000 SiO2 + 4.5000 H2O - log_k 22.9099 - -delta_H -82.862 kJ/mol # Calculated enthalpy of reaction Gyrolite -# Enthalpy of formation: -1176.55 kcal/mol - -analytic -2.4416e+001 1.4646e-002 1.6181e+004 2.3723e+000 -1.5369e+006 -# -Range: 0-300 - -HTcO4 - HTcO4 = + 1.0000 H+ + 1.0000 TcO4- - log_k 5.9566 - -delta_H -12.324 kJ/mol # Calculated enthalpy of reaction HTcO4 -# Enthalpy of formation: -703.945 kJ/mol - -analytic 3.0005e+001 7.6416e-003 -5.3546e+001 -1.0568e+001 -9.1953e-001 -# -Range: 0-200 - -Haiweeite - Ca(UO2)2(Si2O5)3:5H2O +6.0000 H+ = + 1.0000 Ca++ + 2.0000 UO2++ + 6.0000 SiO2 + 8.0000 H2O - log_k -7.0413 - -delta_H 0 # Not possible to calculate enthalpy of reaction Haiweeite -# Enthalpy of formation: 0 kcal/mol - -Halite - NaCl = + 1.0000 Cl- + 1.0000 Na+ - log_k 1.5855 - -delta_H 3.7405 kJ/mol # Calculated enthalpy of reaction Halite -# Enthalpy of formation: -98.26 kcal/mol - -analytic -1.0163e+002 -3.4761e-002 2.2796e+003 4.2802e+001 3.5602e+001 -# -Range: 0-300 - -Hatrurite - Ca3SiO5 +6.0000 H+ = + 1.0000 SiO2 + 3.0000 Ca++ + 3.0000 H2O - log_k 73.4056 - -delta_H -434.684 kJ/mol # Calculated enthalpy of reaction Hatrurite -# Enthalpy of formation: -700.234 kcal/mol - -analytic -4.5448e+001 -1.9998e-002 2.3800e+004 1.8494e+001 -7.3385e+004 -# -Range: 0-300 - -Hausmannite - Mn3O4 +8.0000 H+ = + 1.0000 Mn++ + 2.0000 Mn+++ + 4.0000 H2O - log_k 10.1598 - -delta_H -268.121 kJ/mol # Calculated enthalpy of reaction Hausmannite -# Enthalpy of formation: -1387.83 kJ/mol - -analytic -2.0600e+002 -2.2214e-002 2.0160e+004 6.2700e+001 3.1464e+002 -# -Range: 0-300 - -Heazlewoodite - Ni3S2 +4.0000 H+ +0.5000 O2 = + 1.0000 H2O + 2.0000 HS- + 3.0000 Ni++ - log_k 28.2477 - -delta_H -270.897 kJ/mol # Calculated enthalpy of reaction Heazlewoodite -# Enthalpy of formation: -203.012 kJ/mol - -analytic -3.5439e+002 -1.1740e-001 2.1811e+004 1.3919e+002 3.4044e+002 -# -Range: 0-300 - -Hedenbergite - CaFe(SiO3)2 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 Fe++ + 2.0000 H2O + 2.0000 SiO2 - log_k 19.6060 - -delta_H -124.507 kJ/mol # Calculated enthalpy of reaction Hedenbergite -# Enthalpy of formation: -678.276 kcal/mol - -analytic -1.9473e+001 1.5288e-003 1.2910e+004 2.1729e+000 -9.0058e+005 -# -Range: 0-300 - -Hematite - Fe2O3 +6.0000 H+ = + 2.0000 Fe+++ + 3.0000 H2O - log_k 0.1086 - -delta_H -129.415 kJ/mol # Calculated enthalpy of reaction Hematite -# Enthalpy of formation: -197.72 kcal/mol - -analytic -2.2015e+002 -6.0290e-002 1.1812e+004 8.0253e+001 1.8438e+002 -# -Range: 0-300 - -Hercynite - FeAl2O4 +8.0000 H+ = + 1.0000 Fe++ + 2.0000 Al+++ + 4.0000 H2O - log_k 28.8484 - -delta_H -345.961 kJ/mol # Calculated enthalpy of reaction Hercynite -# Enthalpy of formation: -1966.45 kJ/mol - -analytic -3.1848e+002 -7.9501e-002 2.5892e+004 1.1483e+002 4.0412e+002 -# -Range: 0-300 - -Herzenbergite - SnS +1.0000 H+ = + 1.0000 HS- + 1.0000 Sn++ - log_k -15.5786 - -delta_H 81.6466 kJ/mol # Calculated enthalpy of reaction Herzenbergite -# Enthalpy of formation: -25.464 kcal/mol - -analytic -1.3576e+002 -4.6594e-002 -1.1572e+003 5.5740e+001 -1.8018e+001 -# -Range: 0-300 - -Heulandite -# Ba.065Sr.175Ca.585K.132Na.383Al2.165Si6.835O18:6 +8.6600 H+ = + 0.0650 Ba++ + 0.1320 K+ + 0.1750 Sr++ + 0.3830 Na+ + 0.5850 Ca++ + 2.1650 Al+++ + 6.8350 SiO2 + 10.3300 H2O - Ba.065Sr.175Ca.585K.132Na.383Al2.165Si6.835O18:6H2O +8.6600 H+ = + 0.0650 Ba++ + 0.1320 K+ + 0.1750 Sr++ + 0.3830 Na+ + 0.5850 Ca++ + 2.1650 Al+++ + 6.8350 SiO2 + 10.3300 H2O - log_k 3.3506 - -delta_H -97.2942 kJ/mol # Calculated enthalpy of reaction Heulandite -# Enthalpy of formation: -10594.5 kJ/mol - -analytic -1.8364e+001 2.7879e-002 2.8426e+004 -1.7427e+001 -3.4723e+006 -# -Range: 0-300 - -Hexahydrite - MgSO4:6H2O = + 1.0000 Mg++ + 1.0000 SO4-- + 6.0000 H2O - log_k -1.7268 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hexahydrite -# Enthalpy of formation: 0 kcal/mol - -Hf(s) - Hf +4.0000 H+ +1.0000 O2 = + 1.0000 Hf++++ + 2.0000 H2O - log_k 189.9795 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hf -# Enthalpy of formation: -0.003 kJ/mol - -HfB2 - HfB2 +2.7500 H+ +2.2500 H2O = + 0.7500 B(OH)3 + 1.0000 Hf++++ + 1.2500 BH4- - log_k 55.7691 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfB2 -# Enthalpy of formation: -78.6 kJ/mol - -HfBr2 - HfBr2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 Br- - log_k 114.9446 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfBr2 -# Enthalpy of formation: -98 kJ/mol - -HfBr4 - HfBr4 = + 1.0000 Hf++++ + 4.0000 Br- - log_k 48.2921 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfBr4 -# Enthalpy of formation: -183.1 kJ/mol - -HfC - HfC +3.0000 H+ +2.0000 O2 = + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Hf++++ - log_k 215.0827 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfC -# Enthalpy of formation: -54 kJ/mol - -HfCl2 - HfCl2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 Cl- - log_k 109.1624 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfCl2 -# Enthalpy of formation: -125 kJ/mol - -HfCl4 - HfCl4 = + 1.0000 Hf++++ + 4.0000 Cl- - log_k 38.0919 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfCl4 -# Enthalpy of formation: -236.7 kJ/mol - -HfF2 - HfF2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 F- - log_k 81.7647 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfF2 -# Enthalpy of formation: -235 kJ/mol - -HfF4 - HfF4 = + 1.0000 Hf++++ + 4.0000 F- - log_k -19.2307 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfF4 -# Enthalpy of formation: -461.4 kJ/mol - -HfI2 - HfI2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 I- - log_k 117.4971 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfI2 -# Enthalpy of formation: -65 kJ/mol - -HfI4 - HfI4 = + 1.0000 Hf++++ + 4.0000 I- - log_k 54.1798 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfI4 -# Enthalpy of formation: -118 kJ/mol - -HfN - HfN +4.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Hf++++ + 1.0000 NH3 - log_k 69.4646 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfN -# Enthalpy of formation: -89.3 kJ/mol - -HfO2 - HfO2 +4.0000 H+ = + 1.0000 Hf++++ + 2.0000 H2O - log_k 1.1829 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfO2 -# Enthalpy of formation: -267.1 kJ/mol - -HfS2 - HfS2 +2.0000 H+ = + 1.0000 Hf++++ + 2.0000 HS- - log_k -1.5845 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfS2 -# Enthalpy of formation: -140 kJ/mol - -HfS3 - HfS3 +1.0000 H+ = + 1.0000 HS- + 1.0000 Hf++++ + 1.0000 S2-- - log_k -18.9936 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfS3 -# Enthalpy of formation: -149 kJ/mol - -Hg2SO4 - Hg2SO4 = + 1.0000 Hg2++ + 1.0000 SO4-- - log_k -6.1170 - -delta_H 0.30448 kJ/mol # Calculated enthalpy of reaction Hg2SO4 -# Enthalpy of formation: -743.09 kJ/mol - -analytic -3.2342e+001 -1.9881e-002 1.6292e+003 1.0781e+001 2.7677e+001 -# -Range: 0-200 - -Hg2SeO3 - Hg2SeO3 = + 1.0000 Hg2++ + 1.0000 SeO3-- - log_k -14.2132 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hg2SeO3 -# Enthalpy of formation: 0 kcal/mol - -HgSeO3 - HgSeO3 = + 1.0000 Hg++ + 1.0000 SeO3-- - log_k -13.8957 - -delta_H 0 # Not possible to calculate enthalpy of reaction HgSeO3 -# Enthalpy of formation: 0 kcal/mol - -Hillebrandite - Ca2SiO3(OH)2:0.17H2O +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Ca++ + 3.1700 H2O - log_k 36.8190 - -delta_H -203.074 kJ/mol # Calculated enthalpy of reaction Hillebrandite -# Enthalpy of formation: -637.404 kcal/mol - -analytic -1.9360e+001 -7.5176e-003 1.1947e+004 8.0558e+000 -1.4504e+005 -# -Range: 0-300 - -Hinsdalite - Al3PPbSO8(OH)6 +7.0000 H+ = + 1.0000 HPO4-- + 1.0000 Pb++ + 1.0000 SO4-- + 3.0000 Al+++ + 6.0000 H2O - log_k 9.8218 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hinsdalite -# Enthalpy of formation: 0 kcal/mol - -Ho - Ho +3.0000 H+ +0.7500 O2 = + 1.0000 Ho+++ + 1.5000 H2O - log_k 182.8097 - -delta_H -1126.75 kJ/mol # Calculated enthalpy of reaction Ho -# Enthalpy of formation: 0 kJ/mol - -analytic -6.5903e+001 -2.8190e-002 5.9370e+004 2.3421e+001 9.2643e+002 -# -Range: 0-300 - -Ho(OH)3 - Ho(OH)3 +3.0000 H+ = + 1.0000 Ho+++ + 3.0000 H2O - log_k 15.3852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3 -# Enthalpy of formation: 0 kcal/mol - -Ho(OH)3(am) - Ho(OH)3 +3.0000 H+ = + 1.0000 Ho+++ + 3.0000 H2O - log_k 17.7852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3(am) -# Enthalpy of formation: 0 kcal/mol - -Ho2(CO3)3 - Ho2(CO3)3 +3.0000 H+ = + 2.0000 Ho+++ + 3.0000 HCO3- - log_k -2.8136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho2(CO3)3 -# Enthalpy of formation: 0 kcal/mol - -Ho2O3 - Ho2O3 +6.0000 H+ = + 2.0000 Ho+++ + 3.0000 H2O - log_k 47.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho2O3 -# Enthalpy of formation: 0 kcal/mol - -HoF3:.5H2O - HoF3:.5H2O = + 0.5000 H2O + 1.0000 Ho+++ + 3.0000 F- - log_k -16.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction HoF3:.5H2O -# Enthalpy of formation: 0 kcal/mol - -HoPO4:10H2O - HoPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Ho+++ + 10.0000 H2O - log_k -11.8782 - -delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4:10H2O -# Enthalpy of formation: 0 kcal/mol - -Hopeite - Zn3(PO4)2:4H2O +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Zn++ + 4.0000 H2O - log_k -10.6563 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hopeite -# Enthalpy of formation: 0 kcal/mol - -Huntite - CaMg3(CO3)4 +4.0000 H+ = + 1.0000 Ca++ + 3.0000 Mg++ + 4.0000 HCO3- - log_k 10.3010 - -delta_H -171.096 kJ/mol # Calculated enthalpy of reaction Huntite -# Enthalpy of formation: -1082.6 kcal/mol - -analytic -6.5000e+002 -1.9671e-001 2.4815e+004 2.5688e+002 3.8740e+002 -# -Range: 0-300 - -Hydroboracite - MgCaB6O11:6H2O +4.0000 H+ +1.0000 H2O = + 1.0000 Ca++ + 1.0000 Mg++ + 6.0000 B(OH)3 - log_k 20.3631 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hydroboracite -# Enthalpy of formation: 0 kcal/mol - -Hydrocerussite - Pb3(CO3)2(OH)2 +4.0000 H+ = + 2.0000 H2O + 2.0000 HCO3- + 3.0000 Pb++ - log_k 1.8477 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hydrocerussite -# Enthalpy of formation: 0 kcal/mol - -Hydromagnesite - Mg5(CO3)4(OH)2:4H2O +6.0000 H+ = + 4.0000 HCO3- + 5.0000 Mg++ + 6.0000 H2O - log_k 30.8539 - -delta_H -289.696 kJ/mol # Calculated enthalpy of reaction Hydromagnesite -# Enthalpy of formation: -1557.09 kcal/mol - -analytic -7.9288e+002 -2.1448e-001 3.6749e+004 3.0888e+002 5.7367e+002 -# -Range: 0-300 - -Hydrophilite - CaCl2 = + 1.0000 Ca++ + 2.0000 Cl- - log_k 11.7916 - -delta_H -81.4545 kJ/mol # Calculated enthalpy of reaction Hydrophilite -# Enthalpy of formation: -795.788 kJ/mol - -analytic -2.2278e+002 -8.1414e-002 9.0298e+003 9.2349e+001 1.4097e+002 -# -Range: 0-300 - -Hydroxylapatite - Ca5(OH)(PO4)3 +4.0000 H+ = + 1.0000 H2O + 3.0000 HPO4-- + 5.0000 Ca++ - log_k -3.0746 - -delta_H -191.982 kJ/mol # Calculated enthalpy of reaction Hydroxylapatite -# Enthalpy of formation: -6685.52 kJ/mol - -analytic -8.5221e+002 -2.9430e-001 2.8125e+004 3.4044e+002 4.3911e+002 -# -Range: 0-300 - -Hydrozincite - Zn5(OH)6(CO3)2 +8.0000 H+ = + 2.0000 HCO3- + 5.0000 Zn++ + 6.0000 H2O - log_k 30.3076 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hydrozincite -# Enthalpy of formation: 0 kcal/mol - -I2 - I2 +1.0000 H2O = + 0.5000 O2 + 2.0000 H+ + 2.0000 I- - log_k -24.8084 - -delta_H 165.967 kJ/mol # Calculated enthalpy of reaction I2 -# Enthalpy of formation: 0 kJ/mol - -analytic -1.7135e+002 -6.2810e-002 -4.7225e+003 7.3181e+001 -7.3640e+001 -# -Range: 0-300 - -Ice - H2O = + 1.0000 H2O - log_k 0.1387 - -delta_H 6.74879 kJ/mol # Calculated enthalpy of reaction Ice -# Enthalpy of formation: -69.93 kcal/mol - -analytic -2.3260e+001 4.7948e-004 7.7351e+002 8.3499e+000 1.3143e+001 -# -Range: 0-200 - -Illite - K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2 +8.0000 H+ = + 0.2500 Mg++ + 0.6000 K+ + 2.3000 Al+++ + 3.5000 SiO2 + 5.0000 H2O - log_k 9.0260 - -delta_H -171.764 kJ/mol # Calculated enthalpy of reaction Illite -# Enthalpy of formation: -1394.71 kcal/mol - -analytic 2.6069e+001 -1.2553e-003 1.3670e+004 -2.0232e+001 -1.1204e+006 -# -Range: 0-300 - -Ilmenite - FeTiO3 +2.0000 H+ +1.0000 H2O = + 1.0000 Fe++ + 1.0000 Ti(OH)4 - log_k 0.9046 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ilmenite -# Enthalpy of formation: -1236.65 kJ/mol - -In - In +3.0000 H+ +0.7500 O2 = + 1.0000 In+++ + 1.5000 H2O - log_k 81.6548 - -delta_H -524.257 kJ/mol # Calculated enthalpy of reaction In -# Enthalpy of formation: 0 kJ/mol - -analytic -1.1773e+002 -3.7657e-002 3.1802e+004 4.2438e+001 -9.6348e+004 -# -Range: 0-300 - -Jadeite - NaAl(SiO3)2 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 2.0000 SiO2 - log_k 8.3888 - -delta_H -84.4415 kJ/mol # Calculated enthalpy of reaction Jadeite -# Enthalpy of formation: -722.116 kcal/mol - -analytic 1.5934e+000 5.0757e-003 9.5602e+003 -7.0164e+000 -8.4454e+005 -# -Range: 0-300 - -Jarosite - KFe3(SO4)2(OH)6 +6.0000 H+ = + 1.0000 K+ + 2.0000 SO4-- + 3.0000 Fe+++ + 6.0000 H2O - log_k -9.3706 - -delta_H -191.343 kJ/mol # Calculated enthalpy of reaction Jarosite -# Enthalpy of formation: -894.79 kcal/mol - -analytic -1.0813e+002 -5.0381e-002 9.6893e+003 3.2832e+001 1.6457e+002 -# -Range: 0-200 - -Jarosite-Na - NaFe3(SO4)2(OH)6 +6.0000 H+ = + 1.0000 Na+ + 2.0000 SO4-- + 3.0000 Fe+++ + 6.0000 H2O - log_k -5.4482 - -delta_H 0 # Not possible to calculate enthalpy of reaction Jarosite-Na -# Enthalpy of formation: 0 kcal/mol - -K - K +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 K+ - log_k 70.9861 - -delta_H -392.055 kJ/mol # Calculated enthalpy of reaction K -# Enthalpy of formation: 0 kJ/mol - -analytic -3.1102e+001 -1.0003e-002 2.1338e+004 1.3534e+001 3.3296e+002 -# -Range: 0-300 - -K-Feldspar - KAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 H2O + 3.0000 SiO2 - log_k -0.2753 - -delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction K-Feldspar -# Enthalpy of formation: -949.188 kcal/mol - -analytic -1.0684e+000 1.3111e-002 1.1671e+004 -9.9129e+000 -1.5855e+006 -# -Range: 0-300 - -K2CO3:1.5H2O - K2CO3:1.5H2O +1.0000 H+ = + 1.0000 HCO3- + 1.5000 H2O + 2.0000 K+ - log_k 13.3785 - -delta_H 0 # Not possible to calculate enthalpy of reaction K2CO3:1.5H2O -# Enthalpy of formation: 0 kcal/mol - -K2O - K2O +2.0000 H+ = + 1.0000 H2O + 2.0000 K+ - log_k 84.0405 - -delta_H -427.006 kJ/mol # Calculated enthalpy of reaction K2O -# Enthalpy of formation: -86.8 kcal/mol - -analytic -1.8283e+001 -5.2255e-003 2.3184e+004 1.0553e+001 3.6177e+002 -# -Range: 0-300 - -K2Se - K2Se = + 1.0000 Se-- + 2.0000 K+ - log_k 11.2925 - -delta_H 0 # Not possible to calculate enthalpy of reaction K2Se -# Enthalpy of formation: -92 kcal/mol - -analytic 1.8182e+001 7.8828e-003 2.6345e+003 -7.3075e+000 4.4732e+001 -# -Range: 0-200 - -K2UO4 - K2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 K+ - log_k 33.8714 - -delta_H -174.316 kJ/mol # Calculated enthalpy of reaction K2UO4 -# Enthalpy of formation: -1920.7 kJ/mol - -analytic -7.0905e+001 -2.5680e-003 1.2244e+004 2.6056e+001 2.0794e+002 -# -Range: 0-200 - -K3H(SO4)2 - K3H(SO4)2 = + 1.0000 H+ + 2.0000 SO4-- + 3.0000 K+ - log_k -3.6233 - -delta_H 0 # Not possible to calculate enthalpy of reaction K3H(SO4)2 -# Enthalpy of formation: 0 kcal/mol - -K8H4(CO3)6:3H2O - K8H4(CO3)6:3H2O +2.0000 H+ = + 3.0000 H2O + 6.0000 HCO3- + 8.0000 K+ - log_k 27.7099 - -delta_H 0 # Not possible to calculate enthalpy of reaction K8H4(CO3)6:3H2O -# Enthalpy of formation: 0 kcal/mol - -KAl(SO4)2 - KAl(SO4)2 = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 SO4-- - log_k 3.3647 - -delta_H -139.485 kJ/mol # Calculated enthalpy of reaction KAl(SO4)2 -# Enthalpy of formation: -2470.29 kJ/mol - -analytic -4.2785e+002 -1.6303e-001 1.5311e+004 1.7312e+002 2.3904e+002 -# -Range: 0-300 - -KBr - KBr = + 1.0000 Br- + 1.0000 K+ - log_k 1.0691 - -delta_H 20.125 kJ/mol # Calculated enthalpy of reaction KBr -# Enthalpy of formation: -393.798 kJ/mol - -analytic -7.3164e+001 -3.1240e-002 4.8140e+002 3.3104e+001 7.5336e+000 -# -Range: 0-300 - -KMgCl3 - KMgCl3 = + 1.0000 K+ + 1.0000 Mg++ + 3.0000 Cl- - log_k 21.2618 - -delta_H -132.768 kJ/mol # Calculated enthalpy of reaction KMgCl3 -# Enthalpy of formation: -1086.6 kJ/mol - -analytic -8.4641e+000 -3.2688e-002 5.1496e+003 8.9652e+000 8.7450e+001 -# -Range: 0-200 - -KMgCl3:2H2O - KMgCl3:2H2O = + 1.0000 K+ + 1.0000 Mg++ + 2.0000 H2O + 3.0000 Cl- - log_k 13.9755 - -delta_H -76.8449 kJ/mol # Calculated enthalpy of reaction KMgCl3:2H2O -# Enthalpy of formation: -1714.2 kJ/mol - -analytic -5.9982e+001 -3.3015e-002 4.6174e+003 2.7602e+001 7.8431e+001 -# -Range: 0-200 - -KNaCO3:6H2O - KNaCO3:6H2O +1.0000 H+ = + 1.0000 HCO3- + 1.0000 K+ + 1.0000 Na+ + 6.0000 H2O - log_k 10.2593 - -delta_H 0 # Not possible to calculate enthalpy of reaction KNaCO3:6H2O -# Enthalpy of formation: 0 kcal/mol - -KTcO4 - KTcO4 = + 1.0000 K+ + 1.0000 TcO4- - log_k -2.2667 - -delta_H 53.2363 kJ/mol # Calculated enthalpy of reaction KTcO4 -# Enthalpy of formation: -1021.67 kJ/mol - -analytic 1.8058e+001 -8.4795e-004 -2.3985e+003 -4.1788e+000 -1.5029e+005 -# -Range: 0-300 - -KUO2AsO4 - KUO2AsO4 +2.0000 H+ = + 1.0000 H2AsO4- + 1.0000 K+ + 1.0000 UO2++ - log_k -4.1741 - -delta_H 0 # Not possible to calculate enthalpy of reaction KUO2AsO4 -# Enthalpy of formation: 0 kcal/mol - -Kainite - KMgClSO4:3H2O = + 1.0000 Cl- + 1.0000 K+ + 1.0000 Mg++ + 1.0000 SO4-- + 3.0000 H2O - log_k -0.3114 - -delta_H 0 # Not possible to calculate enthalpy of reaction Kainite -# Enthalpy of formation: 0 kcal/mol - -Kalicinite - KHCO3 = + 1.0000 HCO3- + 1.0000 K+ - log_k 0.2837 - -delta_H 0 # Not possible to calculate enthalpy of reaction Kalicinite -# Enthalpy of formation: 0 kcal/mol - -Kalsilite - KAlSiO4 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 1.0000 SiO2 + 2.0000 H2O - log_k 10.8987 - -delta_H -108.583 kJ/mol # Calculated enthalpy of reaction Kalsilite -# Enthalpy of formation: -509.408 kcal/mol - -analytic -6.7595e+000 -7.4301e-003 6.5380e+003 1.8999e-001 -2.2880e+005 -# -Range: 0-300 - -Kaolinite - Al2Si2O5(OH)4 +6.0000 H+ = + 2.0000 Al+++ + 2.0000 SiO2 + 5.0000 H2O - log_k 6.8101 - -delta_H -151.779 kJ/mol # Calculated enthalpy of reaction Kaolinite -# Enthalpy of formation: -982.221 kcal/mol - -analytic 1.6835e+001 -7.8939e-003 7.7636e+003 -1.2190e+001 -3.2354e+005 -# -Range: 0-300 - -Karelianite - V2O3 +6.0000 H+ = + 2.0000 V+++ + 3.0000 H2O - log_k 9.9424 - -delta_H -160.615 kJ/mol # Calculated enthalpy of reaction Karelianite -# Enthalpy of formation: -1218.98 kJ/mol - -analytic -2.7961e+001 -7.1499e-003 6.7749e+003 5.8146e+000 2.6039e+005 -# -Range: 0-300 - -Kasolite - Pb(UO2)SiO4:H2O +4.0000 H+ = + 1.0000 Pb++ + 1.0000 SiO2 + 1.0000 UO2++ + 3.0000 H2O - log_k 7.2524 - -delta_H 0 # Not possible to calculate enthalpy of reaction Kasolite -# Enthalpy of formation: 0 kcal/mol - -Katoite - Ca3Al2H12O12 +12.0000 H+ = + 2.0000 Al+++ + 3.0000 Ca++ + 12.0000 H2O - log_k 78.9437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Katoite -# Enthalpy of formation: 0 kcal/mol - -Kieserite - MgSO4:H2O = + 1.0000 H2O + 1.0000 Mg++ + 1.0000 SO4-- - log_k -0.2670 - -delta_H 0 # Not possible to calculate enthalpy of reaction Kieserite -# Enthalpy of formation: 0 kcal/mol - -Klockmannite - CuSe = + 1.0000 Cu++ + 1.0000 Se-- - log_k -41.6172 - -delta_H 0 # Not possible to calculate enthalpy of reaction Klockmannite -# Enthalpy of formation: -10 kcal/mol - -analytic -2.3021e+001 -2.1458e-003 -8.5938e+003 4.3900e+000 -1.4593e+002 -# -Range: 0-200 - -Krutaite - CuSe2 +1.0000 H2O = + 0.5000 O2 + 1.0000 Cu++ + 2.0000 H+ + 2.0000 Se-- - log_k -107.6901 - -delta_H 0 # Not possible to calculate enthalpy of reaction Krutaite -# Enthalpy of formation: -11.5 kcal/mol - -analytic -3.7735e+001 -8.7548e-004 -2.6352e+004 7.5528e+000 -4.4749e+002 -# -Range: 0-200 - -Kyanite - Al2SiO5 +6.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 3.0000 H2O - log_k 15.6740 - -delta_H -230.919 kJ/mol # Calculated enthalpy of reaction Kyanite -# Enthalpy of formation: -616.897 kcal/mol - -analytic -7.3335e+001 -3.2853e-002 1.2166e+004 2.3412e+001 1.8986e+002 -# -Range: 0-300 - -La - La +3.0000 H+ +0.7500 O2 = + 1.0000 La+++ + 1.5000 H2O - log_k 184.7155 - -delta_H -1129.26 kJ/mol # Calculated enthalpy of reaction La -# Enthalpy of formation: 0 kJ/mol - -analytic -5.9508e+001 -2.7578e-002 5.9327e+004 2.1589e+001 9.2577e+002 -# -Range: 0-300 - -La(OH)3 - La(OH)3 +3.0000 H+ = + 1.0000 La+++ + 3.0000 H2O - log_k 20.2852 - -delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3 -# Enthalpy of formation: 0 kcal/mol - -La(OH)3(am) - La(OH)3 +3.0000 H+ = + 1.0000 La+++ + 3.0000 H2O - log_k 23.4852 - -delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3(am) -# Enthalpy of formation: 0 kcal/mol - -La2(CO3)3:8H2O - La2(CO3)3:8H2O +3.0000 H+ = + 2.0000 La+++ + 3.0000 HCO3- + 8.0000 H2O - log_k -4.3136 - -delta_H 0 # Not possible to calculate enthalpy of reaction La2(CO3)3:8H2O -# Enthalpy of formation: 0 kcal/mol - -La2O3 - La2O3 +6.0000 H+ = + 2.0000 La+++ + 3.0000 H2O - log_k 66.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction La2O3 -# Enthalpy of formation: 0 kcal/mol - -LaCl3 - LaCl3 = + 1.0000 La+++ + 3.0000 Cl- - log_k 14.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3 -# Enthalpy of formation: 0 kcal/mol - -LaCl3:7H2O - LaCl3:7H2O = + 1.0000 La+++ + 3.0000 Cl- + 7.0000 H2O - log_k 4.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3:7H2O -# Enthalpy of formation: 0 kcal/mol - -LaF3:.5H2O - LaF3:.5H2O = + 0.5000 H2O + 1.0000 La+++ + 3.0000 F- - log_k -18.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction LaF3:.5H2O -# Enthalpy of formation: 0 kcal/mol - -LaPO4:10H2O - LaPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 La+++ + 10.0000 H2O - log_k -12.3782 - -delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4:10H2O -# Enthalpy of formation: 0 kcal/mol - -Lammerite - Cu3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Cu++ - log_k 1.5542 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lammerite -# Enthalpy of formation: 0 kcal/mol -Lanarkite - Pb2(SO4)O +2.0000 H+ = + 1.0000 H2O + 1.0000 SO4-- + 2.0000 Pb++ - log_k -0.4692 - -delta_H -22.014 kJ/mol # Calculated enthalpy of reaction Lanarkite -# Enthalpy of formation: -1171.59 kJ/mol - -analytic 5.1071e+000 -1.6655e-002 0.0000e+000 0.0000e+000 -5.5660e+004 -# -Range: 0-200 - -Lansfordite - MgCO3:5H2O +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Mg++ + 5.0000 H2O - log_k 4.8409 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lansfordite -# Enthalpy of formation: 0 kcal/mol - -Larnite - Ca2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Ca++ + 2.0000 H2O - log_k 38.4665 - -delta_H -227.061 kJ/mol # Calculated enthalpy of reaction Larnite -# Enthalpy of formation: -551.74 kcal/mol - -analytic 2.6900e+001 -2.1833e-003 1.0900e+004 -9.5257e+000 -7.2537e+004 -# -Range: 0-300 - -Laumontite - CaAl2Si4O12:4H2O +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 4.0000 SiO2 + 8.0000 H2O - log_k 13.6667 - -delta_H -184.657 kJ/mol # Calculated enthalpy of reaction Laumontite -# Enthalpy of formation: -1728.66 kcal/mol - -analytic 1.1904e+000 8.1763e-003 1.9005e+004 -1.4561e+001 -1.5851e+006 -# -Range: 0-300 - -Laurite - RuS2 = + 1.0000 Ru++ + 1.0000 S2-- - log_k -73.2649 - -delta_H 0 # Not possible to calculate enthalpy of reaction Laurite -# Enthalpy of formation: -199.586 kJ/mol - -Lawrencite - FeCl2 = + 1.0000 Fe++ + 2.0000 Cl- - log_k 9.0945 - -delta_H -84.7665 kJ/mol # Calculated enthalpy of reaction Lawrencite -# Enthalpy of formation: -341.65 kJ/mol - -analytic -2.2798e+002 -8.1819e-002 9.2620e+003 9.3097e+001 1.4459e+002 -# -Range: 0-300 - -Lawsonite - CaAl2Si2O7(OH)2:H2O +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 2.0000 SiO2 + 6.0000 H2O - log_k 22.2132 - -delta_H -244.806 kJ/mol # Calculated enthalpy of reaction Lawsonite -# Enthalpy of formation: -1158.1 kcal/mol - -analytic 1.3995e+001 -1.7668e-002 1.0119e+004 -8.3100e+000 1.5789e+002 -# -Range: 0-300 - -Leonite - K2Mg(SO4)2:4H2O = + 1.0000 Mg++ + 2.0000 K+ + 2.0000 SO4-- + 4.0000 H2O - log_k -4.1123 - -delta_H 0 # Not possible to calculate enthalpy of reaction Leonite -# Enthalpy of formation: 0 kcal/mol - -Li - Li +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Li+ - log_k 72.7622 - -delta_H -418.339 kJ/mol # Calculated enthalpy of reaction Li -# Enthalpy of formation: 0 kJ/mol - -analytic -1.0227e+002 -1.8118e-002 2.6262e+004 3.8056e+001 -1.6166e+005 -# -Range: 0-300 - -Li2Se - Li2Se +1.5000 O2 = + 1.0000 SeO3-- + 2.0000 Li+ - log_k 102.8341 - -delta_H -646.236 kJ/mol # Calculated enthalpy of reaction Li2Se -# Enthalpy of formation: -96 kcal/mol - -analytic 1.1933e+002 -6.9663e-003 2.7509e+004 -4.3124e+001 4.6710e+002 -# -Range: 0-200 - -Li2UO4 - Li2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 Li+ - log_k 27.8421 - -delta_H -179.384 kJ/mol # Calculated enthalpy of reaction Li2UO4 -# Enthalpy of formation: -1968.2 kJ/mol - -analytic -1.4470e+002 -1.2024e-002 1.4899e+004 5.0984e+001 2.5306e+002 -# -Range: 0-200 - -LiUO2AsO4 - LiUO2AsO4 +2.0000 H+ = + 1.0000 H2AsO4- + 1.0000 Li+ + 1.0000 UO2++ - log_k -0.7862 - -delta_H 0 # Not possible to calculate enthalpy of reaction LiUO2AsO4 -# Enthalpy of formation: 0 kcal/mol - -Lime - CaO +2.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O - log_k 32.5761 - -delta_H -193.832 kJ/mol # Calculated enthalpy of reaction Lime -# Enthalpy of formation: -151.79 kcal/mol - -analytic -7.2686e+001 -1.7654e-002 1.2199e+004 2.8128e+001 1.9037e+002 -# -Range: 0-300 - -Linnaeite - Co3S4 +4.0000 H+ = + 1.0000 Co++ + 2.0000 Co+++ + 4.0000 HS- - log_k -106.9017 - -delta_H 420.534 kJ/mol # Calculated enthalpy of reaction Linnaeite -# Enthalpy of formation: -85.81 kcal/mol - -analytic -6.0034e+002 -2.0179e-001 -9.2145e+003 2.3618e+002 -1.4361e+002 -# -Range: 0-300 - -Litharge - PbO +2.0000 H+ = + 1.0000 H2O + 1.0000 Pb++ - log_k 12.6388 - -delta_H -65.9118 kJ/mol # Calculated enthalpy of reaction Litharge -# Enthalpy of formation: -219.006 kJ/mol - -analytic -1.8683e+001 -2.0211e-003 4.1876e+003 7.2239e+000 7.1118e+001 -# -Range: 0-200 - -Lopezite - K2Cr2O7 +1.0000 H2O = + 2.0000 CrO4-- + 2.0000 H+ + 2.0000 K+ - log_k -17.4366 - -delta_H 81.9227 kJ/mol # Calculated enthalpy of reaction Lopezite -# Enthalpy of formation: -493.003 kcal/mol - -analytic 7.8359e+001 -2.2908e-002 -9.3812e+003 -2.3245e+001 -1.5933e+002 -# -Range: 0-200 - -Lu - Lu +3.0000 H+ +0.7500 O2 = + 1.0000 Lu+++ + 1.5000 H2O - log_k 181.3437 - -delta_H -1122.15 kJ/mol # Calculated enthalpy of reaction Lu -# Enthalpy of formation: 0 kJ/mol - -analytic -6.8950e+001 -2.8643e-002 5.9209e+004 2.4332e+001 9.2392e+002 -# -Range: 0-300 - -Lu(OH)3 - Lu(OH)3 +3.0000 H+ = + 1.0000 Lu+++ + 3.0000 H2O - log_k 14.4852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3 -# Enthalpy of formation: 0 kcal/mol - -Lu(OH)3(am) - Lu(OH)3 +3.0000 H+ = + 1.0000 Lu+++ + 3.0000 H2O - log_k 18.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3(am) -# Enthalpy of formation: 0 kcal/mol - -Lu2(CO3)3 - Lu2(CO3)3 +3.0000 H+ = + 2.0000 Lu+++ + 3.0000 HCO3- - log_k -2.0136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu2(CO3)3 -# Enthalpy of formation: 0 kcal/mol - -Lu2O3 - Lu2O3 +6.0000 H+ = + 2.0000 Lu+++ + 3.0000 H2O - log_k 45.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu2O3 -# Enthalpy of formation: 0 kcal/mol - -LuF3:.5H2O - LuF3:.5H2O = + 0.5000 H2O + 1.0000 Lu+++ + 3.0000 F- - log_k -15.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction LuF3:.5H2O -# Enthalpy of formation: 0 kcal/mol - -LuPO4:10H2O - LuPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Lu+++ + 10.0000 H2O - log_k -11.6782 - -delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4:10H2O -# Enthalpy of formation: 0 kcal/mol - -Magnesiochromite - MgCr2O4 +8.0000 H+ = + 1.0000 Mg++ + 2.0000 Cr+++ + 4.0000 H2O - log_k 21.6927 - -delta_H -302.689 kJ/mol # Calculated enthalpy of reaction Magnesiochromite -# Enthalpy of formation: -1783.6 kJ/mol - -analytic -1.7376e+002 -8.7429e-003 2.1600e+004 5.0762e+001 3.6685e+002 -# -Range: 0-200 - -Magnesite - MgCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Mg++ - log_k 2.2936 - -delta_H -44.4968 kJ/mol # Calculated enthalpy of reaction Magnesite -# Enthalpy of formation: -265.63 kcal/mol - -analytic -1.6665e+002 -4.9469e-002 6.4344e+003 6.5506e+001 1.0045e+002 -# -Range: 0-300 - -Magnetite - Fe3O4 +8.0000 H+ = + 1.0000 Fe++ + 2.0000 Fe+++ + 4.0000 H2O - log_k 10.4724 - -delta_H -216.597 kJ/mol # Calculated enthalpy of reaction Magnetite -# Enthalpy of formation: -267.25 kcal/mol - -analytic -3.0510e+002 -7.9919e-002 1.8709e+004 1.1178e+002 2.9203e+002 -# -Range: 0-300 - -Malachite - Cu2CO3(OH)2 +3.0000 H+ = + 1.0000 HCO3- + 2.0000 Cu++ + 2.0000 H2O - log_k 5.9399 - -delta_H -76.2827 kJ/mol # Calculated enthalpy of reaction Malachite -# Enthalpy of formation: -251.9 kcal/mol - -analytic -2.7189e+002 -6.9454e-002 1.1451e+004 1.0511e+002 1.7877e+002 -# -Range: 0-300 - -Manganite - MnO(OH) +3.0000 H+ = + 1.0000 Mn+++ + 2.0000 H2O - log_k -0.1646 - -delta_H 0 # Not possible to calculate enthalpy of reaction Manganite -# Enthalpy of formation: 0 kcal/mol - -Manganosite - MnO +2.0000 H+ = + 1.0000 H2O + 1.0000 Mn++ - log_k 17.9240 - -delta_H -121.215 kJ/mol # Calculated enthalpy of reaction Manganosite -# Enthalpy of formation: -92.07 kcal/mol - -analytic -8.4114e+001 -1.8490e-002 8.7792e+003 3.1561e+001 1.3702e+002 -# -Range: 0-300 - -Margarite - CaAl4Si2O10(OH)2 +14.0000 H+ = + 1.0000 Ca++ + 2.0000 SiO2 + 4.0000 Al+++ + 8.0000 H2O - log_k 41.0658 - -delta_H -522.192 kJ/mol # Calculated enthalpy of reaction Margarite -# Enthalpy of formation: -1485.8 kcal/mol - -analytic -2.3138e+002 -8.2788e-002 3.0154e+004 7.9148e+001 4.7060e+002 -# -Range: 0-300 - -Massicot - PbO +2.0000 H+ = + 1.0000 H2O + 1.0000 Pb++ - log_k 12.8210 - -delta_H -67.6078 kJ/mol # Calculated enthalpy of reaction Massicot -# Enthalpy of formation: -217.31 kJ/mol - -analytic -1.8738e+001 -2.0125e-003 4.2739e+003 7.2018e+000 7.2584e+001 -# -Range: 0-200 - -Matlockite - PbFCl = + 1.0000 Cl- + 1.0000 F- + 1.0000 Pb++ - log_k -9.4300 - -delta_H 0 # Not possible to calculate enthalpy of reaction Matlockite -# Enthalpy of formation: 0 kcal/mol - -Maximum_Microcline - KAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 H2O + 3.0000 SiO2 - log_k -0.2753 - -delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction Maximum_Microcline -# Enthalpy of formation: -949.188 kcal/mol - -analytic -9.4387e+000 1.3561e-002 1.2656e+004 -7.4925e+000 -1.6795e+006 -# -Range: 0-300 - -Mayenite - Ca12Al14O33 +66.0000 H+ = + 12.0000 Ca++ + 14.0000 Al+++ + 33.0000 H2O - log_k 494.2199 - -delta_H -4056.77 kJ/mol # Calculated enthalpy of reaction Mayenite -# Enthalpy of formation: -4644 kcal/mol - -analytic -1.4778e+003 -2.9898e-001 2.4918e+005 4.9518e+002 4.2319e+003 -# -Range: 0-200 - -Melanterite - FeSO4:7H2O = + 1.0000 Fe++ + 1.0000 SO4-- + 7.0000 H2O - log_k -2.3490 - -delta_H 11.7509 kJ/mol # Calculated enthalpy of reaction Melanterite -# Enthalpy of formation: -3014.48 kJ/mol - -analytic -2.6230e+002 -7.2469e-002 6.5854e+003 1.0484e+002 1.0284e+002 -# -Range: 0-300 - -Mercallite - KHSO4 = + 1.0000 H+ + 1.0000 K+ + 1.0000 SO4-- - log_k -1.4389 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mercallite -# Enthalpy of formation: 0 kcal/mol - -Merwinite - MgCa3(SiO4)2 +8.0000 H+ = + 1.0000 Mg++ + 2.0000 SiO2 + 3.0000 Ca++ + 4.0000 H2O - log_k 68.5140 - -delta_H -430.069 kJ/mol # Calculated enthalpy of reaction Merwinite -# Enthalpy of formation: -1090.8 kcal/mol - -analytic -2.2524e+002 -4.2525e-002 3.5619e+004 7.9984e+001 -9.8259e+005 -# -Range: 0-300 - -Mesolite - Na.676Ca.657Al1.99Si3.01O10:2.647H2O +7.9600 H+ = + 0.6570 Ca++ + 0.6760 Na+ + 1.9900 Al+++ + 3.0100 SiO2 + 6.6270 H2O - log_k 13.6191 - -delta_H -179.744 kJ/mol # Calculated enthalpy of reaction Mesolite -# Enthalpy of formation: -5947.05 kJ/mol - -analytic 7.1993e+000 5.9356e-003 1.4717e+004 -1.3627e+001 -9.8863e+005 -# -Range: 0-300 - -Metacinnabar - HgS +1.0000 H+ = + 1.0000 HS- + 1.0000 Hg++ - log_k -38.5979 - -delta_H 203.426 kJ/mol # Calculated enthalpy of reaction Metacinnabar -# Enthalpy of formation: -11.8 kcal/mol - -analytic -1.5399e+002 -4.6740e-002 -6.7875e+003 6.1456e+001 -1.0587e+002 -# -Range: 0-300 - -Mg - Mg +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Mg++ - log_k 122.5365 - -delta_H -745.731 kJ/mol # Calculated enthalpy of reaction Mg -# Enthalpy of formation: 0 kJ/mol - -analytic -6.5988e+001 -1.9356e-002 4.0318e+004 2.3862e+001 6.2914e+002 -# -Range: 0-300 - -Mg1.25SO4(OH)0.5:0.5H2O - Mg1.25SO4(OH)0.5:0.5H2O +0.5000 H+ = + 1.0000 H2O + 1.0000 SO4-- + 1.2500 Mg++ - log_k 5.2600 - -delta_H -97.1054 kJ/mol # Calculated enthalpy of reaction Mg1.25SO4(OH)0.5:0.5H2O -# Enthalpy of formation: -401.717 kcal/mol - -analytic -2.6791e+002 -8.7078e-002 1.1090e+004 1.0583e+002 1.7312e+002 -# -Range: 0-300 - -Mg1.5SO4(OH) - Mg1.5SO4(OH) +1.0000 H+ = + 1.0000 H2O + 1.0000 SO4-- + 1.5000 Mg++ - log_k 9.2551 - -delta_H -125.832 kJ/mol # Calculated enthalpy of reaction Mg1.5SO4(OH) -# Enthalpy of formation: -422.693 kcal/mol - -analytic -2.8698e+002 -9.1970e-002 1.3088e+004 1.1304e+002 2.0432e+002 -# -Range: 0-300 - -Mg2V2O7 - Mg2V2O7 +1.0000 H2O = + 2.0000 H+ + 2.0000 Mg++ + 2.0000 VO4--- - log_k -30.9025 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mg2V2O7 -# Enthalpy of formation: -2836.23 kJ/mol - -MgBr2 - MgBr2 = + 1.0000 Mg++ + 2.0000 Br- - log_k 28.5302 - -delta_H -190.15 kJ/mol # Calculated enthalpy of reaction MgBr2 -# Enthalpy of formation: -124 kcal/mol - -analytic -2.1245e+002 -7.6168e-002 1.4466e+004 8.6940e+001 2.2579e+002 -# -Range: 0-300 - -MgBr2:6H2O - MgBr2:6H2O = + 1.0000 Mg++ + 2.0000 Br- + 6.0000 H2O - log_k 5.1656 - -delta_H -14.2682 kJ/mol # Calculated enthalpy of reaction MgBr2:6H2O -# Enthalpy of formation: -2409.73 kJ/mol - -analytic -1.3559e+002 -1.6479e-002 5.8571e+003 5.0924e+001 9.9508e+001 -# -Range: 0-200 - -MgCl2:2H2O - MgCl2:2H2O = + 1.0000 Mg++ + 2.0000 Cl- + 2.0000 H2O - log_k 12.7763 - -delta_H -92.0895 kJ/mol # Calculated enthalpy of reaction MgCl2:2H2O -# Enthalpy of formation: -1279.71 kJ/mol - -analytic -2.5409e+002 -8.1413e-002 1.0941e+004 1.0281e+002 1.7080e+002 -# -Range: 0-300 - -MgCl2:4H2O - MgCl2:4H2O = + 1.0000 Mg++ + 2.0000 Cl- + 4.0000 H2O - log_k 7.3581 - -delta_H -44.4602 kJ/mol # Calculated enthalpy of reaction MgCl2:4H2O -# Enthalpy of formation: -1899.01 kJ/mol - -analytic -2.7604e+002 -8.1648e-002 9.5501e+003 1.1140e+002 1.4910e+002 -# -Range: 0-300 - -MgCl2:H2O - MgCl2:H2O = + 1.0000 H2O + 1.0000 Mg++ + 2.0000 Cl- - log_k 16.1187 - -delta_H -119.326 kJ/mol # Calculated enthalpy of reaction MgCl2:H2O -# Enthalpy of formation: -966.631 kJ/mol - -analytic -2.4414e+002 -8.1310e-002 1.1862e+004 9.8878e+001 1.8516e+002 -# -Range: 0-300 - -MgOHCl - MgOHCl +1.0000 H+ = + 1.0000 Cl- + 1.0000 H2O + 1.0000 Mg++ - log_k 15.9138 - -delta_H -118.897 kJ/mol # Calculated enthalpy of reaction MgOHCl -# Enthalpy of formation: -191.2 kcal/mol - -analytic -1.6614e+002 -4.9715e-002 1.0311e+004 6.5578e+001 1.6093e+002 -# -Range: 0-300 - -MgSO4 - MgSO4 = + 1.0000 Mg++ + 1.0000 SO4-- - log_k 4.8781 - -delta_H -90.6421 kJ/mol # Calculated enthalpy of reaction MgSO4 -# Enthalpy of formation: -1284.92 kJ/mol - -analytic -2.2439e+002 -7.9688e-002 9.3058e+003 8.9622e+001 1.4527e+002 -# -Range: 0-300 - -MgSeO3 - MgSeO3 = + 1.0000 Mg++ + 1.0000 SeO3-- - log_k 1.7191 - -delta_H -74.9647 kJ/mol # Calculated enthalpy of reaction MgSeO3 -# Enthalpy of formation: -215.15 kcal/mol - -analytic -2.2593e+002 -8.1045e-002 8.4609e+003 9.0278e+001 1.3209e+002 -# -Range: 0-300 - -MgSeO3:6H2O - MgSeO3:6H2O = + 1.0000 Mg++ + 1.0000 SeO3-- + 6.0000 H2O - log_k -3.4222 - -delta_H 11.7236 kJ/mol # Calculated enthalpy of reaction MgSeO3:6H2O -# Enthalpy of formation: -645.771 kcal/mol - -analytic -1.2807e+002 -1.5418e-002 4.0565e+003 4.6728e+001 6.8929e+001 -# -Range: 0-200 - -MgUO4 - MgUO4 +4.0000 H+ = + 1.0000 Mg++ + 1.0000 UO2++ + 2.0000 H2O - log_k 23.0023 - -delta_H -199.336 kJ/mol # Calculated enthalpy of reaction MgUO4 -# Enthalpy of formation: -1857.3 kJ/mol - -analytic -9.9954e+001 -2.0142e-002 1.3078e+004 3.4386e+001 2.0410e+002 -# -Range: 0-300 - -MgV2O6 - MgV2O6 +2.0000 H2O = + 1.0000 Mg++ + 2.0000 VO4--- + 4.0000 H+ - log_k -45.8458 - -delta_H 0 # Not possible to calculate enthalpy of reaction MgV2O6 -# Enthalpy of formation: -2201.88 kJ/mol - -Millerite - NiS +1.0000 H+ = + 1.0000 HS- + 1.0000 Ni++ - log_k -8.0345 - -delta_H 12.089 kJ/mol # Calculated enthalpy of reaction Millerite -# Enthalpy of formation: -82.171 kJ/mol - -analytic -1.4848e+002 -4.8834e-002 2.6981e+003 5.8976e+001 4.2145e+001 -# -Range: 0-300 - -Minium - Pb3O4 +8.0000 H+ = + 1.0000 Pb++++ + 2.0000 Pb++ + 4.0000 H2O - log_k 16.2585 - -delta_H 0 # Not possible to calculate enthalpy of reaction Minium -# Enthalpy of formation: -718.493 kJ/mol - -Minnesotaite - Fe3Si4O10(OH)2 +6.0000 H+ = + 3.0000 Fe++ + 4.0000 H2O + 4.0000 SiO2 - log_k 13.9805 - -delta_H -105.211 kJ/mol # Calculated enthalpy of reaction Minnesotaite -# Enthalpy of formation: -1153.37 kcal/mol - -analytic -1.8812e+001 1.7261e-002 1.9804e+004 -6.4410e+000 -2.0433e+006 -# -Range: 0-300 - -Mirabilite - Na2SO4:10H2O = + 1.0000 SO4-- + 2.0000 Na+ + 10.0000 H2O - log_k -1.1398 - -delta_H 79.4128 kJ/mol # Calculated enthalpy of reaction Mirabilite -# Enthalpy of formation: -4328 kJ/mol - -analytic -2.1877e+002 -3.6692e-003 5.9214e+003 8.0361e+001 1.0063e+002 -# -Range: 0-200 - -Misenite - K8H6(SO4)7 = + 6.0000 H+ + 7.0000 SO4-- + 8.0000 K+ - log_k -11.0757 - -delta_H 0 # Not possible to calculate enthalpy of reaction Misenite -# Enthalpy of formation: 0 kcal/mol - -Mn - Mn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Mn++ - log_k 82.9505 - -delta_H -500.369 kJ/mol # Calculated enthalpy of reaction Mn -# Enthalpy of formation: 0 kJ/mol - -analytic -6.5558e+001 -2.0429e-002 2.7571e+004 2.5098e+001 4.3024e+002 -# -Range: 0-300 - -Mn(OH)2(am) - Mn(OH)2 +2.0000 H+ = + 1.0000 Mn++ + 2.0000 H2O - log_k 15.3102 - -delta_H -97.1779 kJ/mol # Calculated enthalpy of reaction Mn(OH)2(am) -# Enthalpy of formation: -695.096 kJ/mol - -analytic -7.8518e+001 -7.5357e-003 8.0198e+003 2.7955e+001 1.3621e+002 -# -Range: 0-200 - -Mn(OH)3 - Mn(OH)3 +3.0000 H+ = + 1.0000 Mn+++ + 3.0000 H2O - log_k 6.3412 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3 -# Enthalpy of formation: 0 kcal/mol - -Mn3(PO4)2 - Mn3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Mn++ - log_k 0.8167 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn3(PO4)2 -# Enthalpy of formation: 0 kcal/mol - -MnCl2:2H2O - MnCl2:2H2O = + 1.0000 Mn++ + 2.0000 Cl- + 2.0000 H2O - log_k 4.0067 - -delta_H -34.4222 kJ/mol # Calculated enthalpy of reaction MnCl2:2H2O -# Enthalpy of formation: -1092.01 kJ/mol - -analytic -6.2823e+001 -2.3959e-002 2.9931e+003 2.5834e+001 5.0850e+001 -# -Range: 0-200 - -MnCl2:4H2O - MnCl2:4H2O = + 1.0000 Mn++ + 2.0000 Cl- + 4.0000 H2O - log_k 2.7563 - -delta_H -10.7019 kJ/mol # Calculated enthalpy of reaction MnCl2:4H2O -# Enthalpy of formation: -1687.41 kJ/mol - -analytic -1.1049e+002 -2.3376e-002 4.0458e+003 4.3097e+001 6.8742e+001 -# -Range: 0-200 - -MnCl2:H2O - MnCl2:H2O = + 1.0000 H2O + 1.0000 Mn++ + 2.0000 Cl- - log_k 5.5517 - -delta_H -50.8019 kJ/mol # Calculated enthalpy of reaction MnCl2:H2O -# Enthalpy of formation: -789.793 kJ/mol - -analytic -4.5051e+001 -2.5923e-002 2.8739e+003 1.9674e+001 4.8818e+001 -# -Range: 0-200 - -MnHPO4 - MnHPO4 = + 1.0000 HPO4-- + 1.0000 Mn++ - log_k -12.9470 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4 -# Enthalpy of formation: 0 kcal/mol - -MnO2(gamma) - MnO2 = + 0.5000 Mn++ + 0.5000 MnO4-- - log_k -16.1261 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnO2(gamma) -# Enthalpy of formation: 0 kcal/mol - -MnSO4 - MnSO4 = + 1.0000 Mn++ + 1.0000 SO4-- - log_k 2.6561 - -delta_H -64.8718 kJ/mol # Calculated enthalpy of reaction MnSO4 -# Enthalpy of formation: -1065.33 kJ/mol - -analytic -2.3088e+002 -8.2694e-002 8.1653e+003 9.3256e+001 1.2748e+002 -# -Range: 0-300 - -MnSe - MnSe = + 1.0000 Mn++ + 1.0000 Se-- - log_k -10.6848 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnSe -# Enthalpy of formation: -37 kcal/mol - -analytic -5.9960e+001 -1.5963e-002 1.2813e+003 2.0095e+001 2.0010e+001 -# -Range: 0-300 - -MnSeO3 - MnSeO3 = + 1.0000 Mn++ + 1.0000 SeO3-- - log_k -7.2700 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO3 -# Enthalpy of formation: 0 kcal/mol - -MnSeO3:2H2O - MnSeO3:2H2O = + 1.0000 Mn++ + 1.0000 SeO3-- + 2.0000 H2O - log_k -6.3219 - -delta_H 14.0792 kJ/mol # Calculated enthalpy of reaction MnSeO3:2H2O -# Enthalpy of formation: -314.423 kcal/mol - -analytic -4.3625e+001 -2.0426e-002 -2.5368e+002 1.7876e+001 -4.2927e+000 -# -Range: 0-200 - -MnV2O6 - MnV2O6 +2.0000 H2O = + 1.0000 Mn++ + 2.0000 VO4--- + 4.0000 H+ - log_k -52.0751 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnV2O6 -# Enthalpy of formation: -447.9 kcal/mol - -Mo - Mo +1.5000 O2 +1.0000 H2O = + 1.0000 MoO4-- + 2.0000 H+ - log_k 109.3230 - -delta_H -693.845 kJ/mol # Calculated enthalpy of reaction Mo -# Enthalpy of formation: 0 kJ/mol - -analytic -2.0021e+002 -8.3006e-002 4.1629e+004 8.0219e+001 -3.4570e+005 -# -Range: 0-300 - -MoSe2 - MoSe2 +3.0000 H2O +0.5000 O2 = + 1.0000 MoO4-- + 2.0000 Se-- + 6.0000 H+ - log_k -55.1079 - -delta_H 0 # Not possible to calculate enthalpy of reaction MoSe2 -# Enthalpy of formation: -47 kcal/mol - -analytic 1.3882e+002 -1.8590e-003 -1.7231e+004 -5.4797e+001 -2.9265e+002 -# -Range: 0-200 - -Modderite - CoAs +3.0000 H+ = + 1.0000 AsH3 + 1.0000 Co+++ - log_k -49.5512 - -delta_H 189.016 kJ/mol # Calculated enthalpy of reaction Modderite -# Enthalpy of formation: -12.208 kcal/mol - -Molysite - FeCl3 = + 1.0000 Fe+++ + 3.0000 Cl- - log_k 13.5517 - -delta_H -151.579 kJ/mol # Calculated enthalpy of reaction Molysite -# Enthalpy of formation: -399.24 kJ/mol - -analytic -3.1810e+002 -1.2357e-001 1.3860e+004 1.3010e+002 2.1637e+002 -# -Range: 0-300 - -Monohydrocalcite - CaCO3:H2O +1.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + 1.0000 HCO3- - log_k 2.6824 - -delta_H -20.5648 kJ/mol # Calculated enthalpy of reaction Monohydrocalcite -# Enthalpy of formation: -1498.29 kJ/mol - -analytic -7.2614e+001 -1.7217e-002 3.1850e+003 2.8185e+001 5.4111e+001 -# -Range: 0-200 - -Monteponite - CdO +2.0000 H+ = + 1.0000 Cd++ + 1.0000 H2O - log_k 15.0972 - -delta_H -103.386 kJ/mol # Calculated enthalpy of reaction Monteponite -# Enthalpy of formation: -258.35 kJ/mol - -analytic -5.0057e+001 -6.3629e-003 7.0898e+003 1.7486e+001 1.2041e+002 -# -Range: 0-200 - -Monticellite - CaMgSiO4 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 1.0000 SiO2 + 2.0000 H2O - log_k 29.5852 - -delta_H -195.711 kJ/mol # Calculated enthalpy of reaction Monticellite -# Enthalpy of formation: -540.8 kcal/mol - -analytic 1.5730e+001 -3.5567e-003 9.0789e+003 -6.3007e+000 1.4166e+002 -# -Range: 0-300 - -Montmor-Ca - Ca.165Mg.33Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.1650 Ca++ + 0.3300 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 - log_k 2.4952 - -delta_H -100.154 kJ/mol # Calculated enthalpy of reaction Montmor-Ca -# Enthalpy of formation: -1361.5 kcal/mol - -analytic 6.0725e+000 1.0644e-002 1.6024e+004 -1.6334e+001 -1.7982e+006 -# -Range: 0-300 - -Montmor-Cs - Cs.33Mg.33Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.3300 Cs+ + 0.3300 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 - log_k 1.9913 - -delta_H -87.2259 kJ/mol # Calculated enthalpy of reaction Montmor-Cs -# Enthalpy of formation: -1363.52 kcal/mol - -analytic 9.9136e+000 1.2496e-002 1.5650e+004 -1.7601e+001 -1.8434e+006 -# -Range: 0-300 - -Montmor-K - K.33Mg.33Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.3300 K+ + 0.3300 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 - log_k 2.1423 - -delta_H -88.184 kJ/mol # Calculated enthalpy of reaction Montmor-K -# Enthalpy of formation: -1362.83 kcal/mol - -analytic 8.4757e+000 1.1219e-002 1.5654e+004 -1.6833e+001 -1.8386e+006 -# -Range: 0-300 - -Montmor-Mg - Mg.495Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.4950 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 - log_k 2.3879 - -delta_H -102.608 kJ/mol # Calculated enthalpy of reaction Montmor-Mg -# Enthalpy of formation: -1357.87 kcal/mol - -analytic -6.8505e+000 9.0710e-003 1.6817e+004 -1.1887e+001 -1.8323e+006 -# -Range: 0-300 - -Montmor-Na - Na.33Mg.33Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.3300 Mg++ + 0.3300 Na+ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 - log_k 2.4844 - -delta_H -93.2165 kJ/mol # Calculated enthalpy of reaction Montmor-Na -# Enthalpy of formation: -1360.69 kcal/mol - -analytic 1.9601e+000 1.1342e-002 1.6051e+004 -1.4718e+001 -1.8160e+006 -# -Range: 0-300 - -Montroydite - HgO +2.0000 H+ = + 1.0000 H2O + 1.0000 Hg++ - log_k 2.4486 - -delta_H -24.885 kJ/mol # Calculated enthalpy of reaction Montroydite -# Enthalpy of formation: -90.79 kJ/mol - -analytic -8.7302e+001 -1.7618e-002 4.0086e+003 3.2957e+001 6.2576e+001 -# -Range: 0-300 - -Mordenite - Ca.2895Na.361Al.94Si5.06O12:3.468H2O +3.7600 H+ = + 0.2895 Ca++ + 0.3610 Na+ + 0.9400 Al+++ + 5.0600 SiO2 + 5.3480 H2O - log_k -5.1969 - -delta_H 16.7517 kJ/mol # Calculated enthalpy of reaction Mordenite -# Enthalpy of formation: -6736.64 kJ/mol - -analytic -5.4675e+001 3.2513e-002 2.3412e+004 -1.0419e+000 -3.2292e+006 -# -Range: 0-300 - -Mordenite-dehy - Ca.2895Na.361Al.94Si5.06O12 +3.7600 H+ = + 0.2895 Ca++ + 0.3610 Na+ + 0.9400 Al+++ + 1.8800 H2O + 5.0600 SiO2 - log_k 9.9318 - -delta_H -86.159 kJ/mol # Calculated enthalpy of reaction Mordenite-dehy -# Enthalpy of formation: -5642.44 kJ/mol - -analytic -5.0841e+001 2.5405e-002 2.7621e+004 -1.6331e+000 -3.1618e+006 -# -Range: 0-300 - -Morenosite - NiSO4:7H2O = + 1.0000 Ni++ + 1.0000 SO4-- + 7.0000 H2O - log_k -2.0140 - -delta_H 12.0185 kJ/mol # Calculated enthalpy of reaction Morenosite -# Enthalpy of formation: -2976.46 kJ/mol - -analytic -2.6654e+002 -7.2132e-002 6.7983e+003 1.0636e+002 1.0616e+002 -# -Range: 0-300 - -Muscovite - KAl3Si3O10(OH)2 +10.0000 H+ = + 1.0000 K+ + 3.0000 Al+++ + 3.0000 SiO2 + 6.0000 H2O - log_k 13.5858 - -delta_H -243.224 kJ/mol # Calculated enthalpy of reaction Muscovite -# Enthalpy of formation: -1427.41 kcal/mol - -analytic 3.3085e+001 -1.2425e-002 1.2477e+004 -2.0865e+001 -5.4692e+005 -# -Range: 0-300 - -NH4HSe - NH4HSe = + 1.0000 NH3 + 1.0000 Se-- + 2.0000 H+ - log_k -22.0531 - -delta_H 0 # Not possible to calculate enthalpy of reaction NH4HSe -# Enthalpy of formation: -133.041 kJ/mol - -analytic -8.8685e+000 6.7342e-003 -5.3028e+003 1.0468e+000 -9.0046e+001 -# -Range: 0-200 -Na - Na +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Na+ - log_k 67.3804 - -delta_H -380.185 kJ/mol # Calculated enthalpy of reaction Na -# Enthalpy of formation: 0 kJ/mol - -analytic -4.0458e+001 -8.7899e-003 2.1223e+004 1.5927e+001 -1.2715e+004 -# -Range: 0-300 - -Na2CO3 - Na2CO3 +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Na+ - log_k 11.1822 - -delta_H -39.8526 kJ/mol # Calculated enthalpy of reaction Na2CO3 -# Enthalpy of formation: -1130.68 kJ/mol - -analytic -1.5495e+002 -4.3374e-002 6.4821e+003 6.3571e+001 1.0119e+002 -# -Range: 0-300 - -Na2CO3:7H2O - Na2CO3:7H2O +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Na+ + 7.0000 H2O - log_k 9.9459 - -delta_H 27.7881 kJ/mol # Calculated enthalpy of reaction Na2CO3:7H2O -# Enthalpy of formation: -3199.19 kJ/mol - -analytic -2.0593e+002 -3.4509e-003 8.1601e+003 7.6594e+001 1.3864e+002 -# -Range: 0-200 - -Na2Cr2O7 - Na2Cr2O7 +1.0000 H2O = + 2.0000 CrO4-- + 2.0000 H+ + 2.0000 Na+ - log_k -10.1597 - -delta_H 21.9702 kJ/mol # Calculated enthalpy of reaction Na2Cr2O7 -# Enthalpy of formation: -473 kcal/mol - -analytic 4.4885e+001 -2.4919e-002 -5.0321e+003 -1.2430e+001 -8.5468e+001 -# -Range: 0-200 - -Na2CrO4 - Na2CrO4 = + 1.0000 CrO4-- + 2.0000 Na+ - log_k 2.9103 - -delta_H -19.5225 kJ/mol # Calculated enthalpy of reaction Na2CrO4 -# Enthalpy of formation: -320.8 kcal/mol - -analytic 5.4985e+000 -9.9008e-003 1.0510e+002 0.0000e+000 0.0000e+000 -# -Range: 0-200 - -Na2O - Na2O +2.0000 H+ = + 1.0000 H2O + 2.0000 Na+ - log_k 67.4269 - -delta_H -351.636 kJ/mol # Calculated enthalpy of reaction Na2O -# Enthalpy of formation: -99.14 kcal/mol - -analytic -6.3585e+001 -8.4695e-003 2.0923e+004 2.5601e+001 3.2651e+002 -# -Range: 0-300 - -Na2Se - Na2Se = + 1.0000 Se-- + 2.0000 Na+ - log_k 11.8352 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se -# Enthalpy of formation: -81.9 kcal/mol - -analytic -6.0070e+000 8.2821e-003 4.5816e+003 0.0000e+000 0.0000e+000 -# -Range: 0-200 - -Na2Se2 - Na2Se2 +1.0000 H2O = + 0.5000 O2 + 2.0000 H+ + 2.0000 Na+ + 2.0000 Se-- - log_k -61.3466 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se2 -# Enthalpy of formation: -92.8 kcal/mol - -analytic -2.7836e+001 7.7035e-003 -1.5040e+004 5.9131e+000 -2.5539e+002 -# -Range: 0-200 - -Na2SiO3 - Na2SiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 SiO2 + 2.0000 Na+ - log_k 22.2418 - -delta_H -82.7093 kJ/mol # Calculated enthalpy of reaction Na2SiO3 -# Enthalpy of formation: -373.19 kcal/mol - -analytic -3.4928e+001 5.6905e-003 1.0284e+004 1.1197e+001 -6.0134e+005 -# -Range: 0-300 - -Na2U2O7 - Na2U2O7 +6.0000 H+ = + 2.0000 Na+ + 2.0000 UO2++ + 3.0000 H2O - log_k 22.5917 - -delta_H -172.314 kJ/mol # Calculated enthalpy of reaction Na2U2O7 -# Enthalpy of formation: -3203.8 kJ/mol - -analytic -8.6640e+001 -1.0903e-002 1.1841e+004 2.9406e+001 1.8479e+002 -# -Range: 0-300 - -Na2UO4(alpha) - Na2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 Na+ - log_k 30.0231 - -delta_H -173.576 kJ/mol # Calculated enthalpy of reaction Na2UO4(alpha) -# Enthalpy of formation: -1897.7 kJ/mol - -analytic -7.9767e+001 -1.0253e-002 1.1963e+004 2.9386e+001 1.8669e+002 -# -Range: 0-300 - -Na3H(SO4)2 - Na3H(SO4)2 = + 1.0000 H+ + 2.0000 SO4-- + 3.0000 Na+ - log_k -0.8906 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na3H(SO4)2 -# Enthalpy of formation: 0 kcal/mol - -Na3UO4 - Na3UO4 +4.0000 H+ = + 1.0000 UO2+ + 2.0000 H2O + 3.0000 Na+ - log_k 56.2574 - -delta_H -293.703 kJ/mol # Calculated enthalpy of reaction Na3UO4 -# Enthalpy of formation: -2024 kJ/mol - -analytic -9.6724e+001 -6.2485e-003 1.9469e+004 3.6180e+001 3.0382e+002 -# -Range: 0-300 - -Na4Ca(SO4)3:2H2O - Na4Ca(SO4)3:2H2O = + 1.0000 Ca++ + 2.0000 H2O + 3.0000 SO4-- + 4.0000 Na+ - log_k -5.8938 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na4Ca(SO4)3:2H2O -# Enthalpy of formation: 0 kcal/mol - -Na4SiO4 - Na4SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 4.0000 Na+ - log_k 70.6449 - -delta_H -327.779 kJ/mol # Calculated enthalpy of reaction Na4SiO4 -# Enthalpy of formation: -497.8 kcal/mol - -analytic -1.1969e+002 -6.5032e-003 2.6469e+004 4.4626e+001 -6.2007e+005 -# -Range: 0-300 - -Na4UO2(CO3)3 - Na4UO2(CO3)3 +3.0000 H+ = + 1.0000 UO2++ + 3.0000 HCO3- + 4.0000 Na+ - log_k 4.0395 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na4UO2(CO3)3 -# Enthalpy of formation: 0 kcal/mol - -Na6Si2O7 - Na6Si2O7 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 H2O + 6.0000 Na+ - log_k 101.6199 - -delta_H -471.951 kJ/mol # Calculated enthalpy of reaction Na6Si2O7 -# Enthalpy of formation: -856.3 kcal/mol - -analytic -1.0590e+002 4.5576e-003 3.6830e+004 3.8030e+001 -1.0276e+006 -# -Range: 0-300 - -NaBr - NaBr = + 1.0000 Br- + 1.0000 Na+ - log_k 2.9739 - -delta_H -0.741032 kJ/mol # Calculated enthalpy of reaction NaBr -# Enthalpy of formation: -361.062 kJ/mol - -analytic -9.3227e+001 -3.2780e-002 2.2910e+003 3.9713e+001 3.5777e+001 -# -Range: 0-300 - -NaBr:2H2O - NaBr:2H2O = + 1.0000 Br- + 1.0000 Na+ + 2.0000 H2O - log_k 2.1040 - -delta_H 18.4883 kJ/mol # Calculated enthalpy of reaction NaBr:2H2O -# Enthalpy of formation: -951.968 kJ/mol - -analytic -4.1855e+001 -4.6170e-003 8.3883e+002 1.7182e+001 1.4259e+001 -# -Range: 0-200 - -NaFeO2 - NaFeO2 +4.0000 H+ = + 1.0000 Fe+++ + 1.0000 Na+ + 2.0000 H2O - log_k 19.8899 - -delta_H -163.339 kJ/mol # Calculated enthalpy of reaction NaFeO2 -# Enthalpy of formation: -698.218 kJ/mol - -analytic -7.0047e+001 -9.6226e-003 1.0647e+004 2.3071e+001 1.8082e+002 -# -Range: 0-200 - -NaNpO2CO3:3.5H2O - NaNpO2CO3:3.5H2O +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Na+ + 1.0000 NpO2+ + 3.5000 H2O - log_k -1.2342 - -delta_H 27.0979 kJ/mol # Calculated enthalpy of reaction NaNpO2CO3:3.5H2O -# Enthalpy of formation: -2935.76 kJ/mol - -analytic -1.4813e+002 -2.7355e-002 3.6537e+003 5.7701e+001 5.7055e+001 -# -Range: 0-300 - -NaTcO4 - NaTcO4 = + 1.0000 Na+ + 1.0000 TcO4- - log_k 1.5208 - -delta_H 0 # Not possible to calculate enthalpy of reaction NaTcO4 -# Enthalpy of formation: 0 kcal/mol - -NaUO3 - NaUO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 Na+ + 1.0000 UO2+ - log_k 8.3371 - -delta_H -56.365 kJ/mol # Calculated enthalpy of reaction NaUO3 -# Enthalpy of formation: -1494.9 kJ/mol - -analytic -3.6363e+001 7.0505e-004 4.5359e+003 1.1828e+001 7.0790e+001 -# -Range: 0-300 - -Nahcolite - NaHCO3 = + 1.0000 HCO3- + 1.0000 Na+ - log_k -0.1118 - -delta_H 17.0247 kJ/mol # Calculated enthalpy of reaction Nahcolite -# Enthalpy of formation: -226.4 kcal/mol - -analytic -2.2282e+002 -5.9693e-002 5.4887e+003 8.9744e+001 8.5712e+001 -# -Range: 0-300 - -Nantokite - CuCl = + 1.0000 Cl- + 1.0000 Cu+ - log_k -6.7623 - -delta_H 41.9296 kJ/mol # Calculated enthalpy of reaction Nantokite -# Enthalpy of formation: -137.329 kJ/mol - -analytic -2.2442e+001 -1.1201e-002 -1.8709e+003 1.0221e+001 -3.1763e+001 -# -Range: 0-200 - -Natrolite - Na2Al2Si3O10:2H2O +8.0000 H+ = + 2.0000 Al+++ + 2.0000 Na+ + 3.0000 SiO2 + 6.0000 H2O - log_k 18.5204 - -delta_H -186.971 kJ/mol # Calculated enthalpy of reaction Natrolite -# Enthalpy of formation: -5718.56 kJ/mol - -analytic -2.7712e+001 -2.7963e-003 1.6075e+004 1.5332e+000 -9.5765e+005 -# -Range: 0-300 - -Natron - Na2CO3:10H2O +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Na+ + 10.0000 H2O - log_k 9.6102 - -delta_H 50.4781 kJ/mol # Calculated enthalpy of reaction Natron -# Enthalpy of formation: -4079.39 kJ/mol - -analytic -1.9981e+002 -2.9247e-002 5.2937e+003 8.0973e+001 8.2662e+001 -# -Range: 0-300 - -Natrosilite - Na2Si2O5 +2.0000 H+ = + 1.0000 H2O + 2.0000 Na+ + 2.0000 SiO2 - log_k 18.1337 - -delta_H -51.7686 kJ/mol # Calculated enthalpy of reaction Natrosilite -# Enthalpy of formation: -590.36 kcal/mol - -analytic -2.7628e+001 1.6865e-002 1.3302e+004 4.2356e+000 -1.2828e+006 -# -Range: 0-300 - -Naumannite - Ag2Se = + 1.0000 Se-- + 2.0000 Ag+ - log_k -57.4427 - -delta_H 0 # Not possible to calculate enthalpy of reaction Naumannite -# Enthalpy of formation: -37.441 kJ/mol - -analytic -5.3844e+001 -1.0965e-002 -1.4739e+004 1.9842e+001 -2.2998e+002 -# -Range: 0-300 - -Nd - Nd +3.0000 H+ +0.7500 O2 = + 1.0000 Nd+++ + 1.5000 H2O - log_k 182.2233 - -delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Nd -# Enthalpy of formation: 0 kJ/mol - -analytic -2.7390e+002 -5.6545e-002 7.1502e+004 9.7969e+001 -8.2482e+005 -# -Range: 0-300 - -Nd(OH)3 - Nd(OH)3 +3.0000 H+ = + 1.0000 Nd+++ + 3.0000 H2O - log_k 18.0852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3 -# Enthalpy of formation: 0 kcal/mol - -Nd(OH)3(am) - Nd(OH)3 +3.0000 H+ = + 1.0000 Nd+++ + 3.0000 H2O - log_k 20.4852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(am) -# Enthalpy of formation: 0 kcal/mol - -Nd(OH)3(c) - Nd(OH)3 +3.0000 H+ = + 1.0000 Nd+++ + 3.0000 H2O - log_k 15.7852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(c) -# Enthalpy of formation: 0 kcal/mol - -Nd2(CO3)3 - Nd2(CO3)3 +3.0000 H+ = + 2.0000 Nd+++ + 3.0000 HCO3- - log_k -3.6636 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(CO3)3 -# Enthalpy of formation: 0 kcal/mol - -Nd2O3 - Nd2O3 +6.0000 H+ = + 2.0000 Nd+++ + 3.0000 H2O - log_k 58.6000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2O3 -# Enthalpy of formation: 0 kcal/mol - -NdF3:.5H2O - NdF3:.5H2O = + 0.5000 H2O + 1.0000 Nd+++ + 3.0000 F- - log_k -18.6000 - -delta_H 0 # Not possible to calculate enthalpy of reaction NdF3:.5H2O -# Enthalpy of formation: 0 kcal/mol - -NdOHCO3 - NdOHCO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Nd+++ - log_k 2.8239 - -delta_H 0 # Not possible to calculate enthalpy of reaction NdOHCO3 -# Enthalpy of formation: 0 kcal/mol - -NdPO4:10H2O - NdPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Nd+++ + 10.0000 H2O - log_k -12.1782 - -delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4:10H2O -# Enthalpy of formation: 0 kcal/mol - -Nepheline - NaAlSiO4 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 1.0000 SiO2 + 2.0000 H2O - log_k 13.8006 - -delta_H -135.068 kJ/mol # Calculated enthalpy of reaction Nepheline -# Enthalpy of formation: -500.241 kcal/mol - -analytic -2.4856e+001 -8.8171e-003 8.5653e+003 6.0904e+000 -2.2786e+005 -# -Range: 0-300 - -Nesquehonite - MgCO3:3H2O +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Mg++ + 3.0000 H2O - log_k 4.9955 - -delta_H -36.1498 kJ/mol # Calculated enthalpy of reaction Nesquehonite -# Enthalpy of formation: -472.576 kcal/mol - -analytic 1.3771e+002 -6.0397e-002 -3.5049e+004 -1.8831e+001 4.4213e+006 -# -Range: 0-300 - -Ni - Ni +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Ni++ - log_k 50.9914 - -delta_H -333.745 kJ/mol # Calculated enthalpy of reaction Ni -# Enthalpy of formation: 0 kcal/mol - -analytic -5.8308e+001 -2.0133e-002 1.8444e+004 2.1590e+001 2.8781e+002 -# -Range: 0-300 - -Ni(OH)2 - Ni(OH)2 +2.0000 H+ = + 1.0000 Ni++ + 2.0000 H2O - log_k 12.7485 - -delta_H -95.6523 kJ/mol # Calculated enthalpy of reaction Ni(OH)2 -# Enthalpy of formation: -529.998 kJ/mol - -analytic -6.5279e+001 -5.9499e-003 7.3471e+003 2.2290e+001 1.2479e+002 -# -Range: 0-200 - -Ni2P2O7 - Ni2P2O7 +1.0000 H2O = + 2.0000 HPO4-- + 2.0000 Ni++ - log_k -8.8991 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ni2P2O7 -# Enthalpy of formation: 0 kcal/mol - -Ni2SiO4 - Ni2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Ni++ - log_k 14.3416 - -delta_H -127.629 kJ/mol # Calculated enthalpy of reaction Ni2SiO4 -# Enthalpy of formation: -341.705 kcal/mol - -analytic -4.0414e+001 -1.1194e-002 9.6515e+003 1.2026e+001 -3.6336e+005 -# -Range: 0-300 - -Ni3(PO4)2 - Ni3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Ni++ - log_k -6.6414 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ni3(PO4)2 -# Enthalpy of formation: 0 kcal/mol - -NiCO3 - NiCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Ni++ - log_k 3.5118 - -delta_H 0 # Not possible to calculate enthalpy of reaction NiCO3 -# Enthalpy of formation: 0 kcal/mol - -NiCl2 - NiCl2 = + 1.0000 Ni++ + 2.0000 Cl- - log_k 8.6113 - -delta_H -82.7969 kJ/mol # Calculated enthalpy of reaction NiCl2 -# Enthalpy of formation: -305.336 kJ/mol - -analytic -1.2416e+000 -2.3139e-002 2.6529e+003 3.1696e+000 4.5052e+001 -# -Range: 0-200 - -NiCl2:2H2O - NiCl2:2H2O = + 1.0000 Ni++ + 2.0000 Cl- + 2.0000 H2O - log_k 3.9327 - -delta_H -37.6746 kJ/mol # Calculated enthalpy of reaction NiCl2:2H2O -# Enthalpy of formation: -922.135 kJ/mol - -analytic -4.8814e+001 -2.2602e-002 2.5951e+003 2.0518e+001 4.4086e+001 -# -Range: 0-200 - -NiCl2:4H2O - NiCl2:4H2O = + 1.0000 Ni++ + 2.0000 Cl- + 4.0000 H2O - log_k 3.8561 - -delta_H -15.4373 kJ/mol # Calculated enthalpy of reaction NiCl2:4H2O -# Enthalpy of formation: -1516.05 kJ/mol - -analytic -1.0545e+002 -2.4691e-002 3.9978e+003 4.1727e+001 6.7926e+001 -# -Range: 0-200 - -NiF2 - NiF2 = + 1.0000 Ni++ + 2.0000 F- - log_k 0.8772 - -delta_H -73.1438 kJ/mol # Calculated enthalpy of reaction NiF2 -# Enthalpy of formation: -651.525 kJ/mol - -analytic -2.5291e+002 -8.4179e-002 9.3429e+003 1.0002e+002 1.4586e+002 -# -Range: 0-300 - -NiF2:4H2O - NiF2:4H2O = + 1.0000 Ni++ + 2.0000 F- + 4.0000 H2O - log_k -4.0588 - -delta_H 0 # Not possible to calculate enthalpy of reaction NiF2:4H2O -# Enthalpy of formation: 0 kcal/mol - -NiSO4 - NiSO4 = + 1.0000 Ni++ + 1.0000 SO4-- - log_k 5.3197 - -delta_H -90.5092 kJ/mol # Calculated enthalpy of reaction NiSO4 -# Enthalpy of formation: -873.066 kJ/mol - -analytic -1.8878e+002 -7.6403e-002 7.9412e+003 7.6866e+001 1.2397e+002 -# -Range: 0-300 - -NiSO4:6H2O(alpha) - NiSO4:6H2O = + 1.0000 Ni++ + 1.0000 SO4-- + 6.0000 H2O - log_k -2.0072 - -delta_H 4.37983 kJ/mol # Calculated enthalpy of reaction NiSO4:6H2O(alpha) -# Enthalpy of formation: -2682.99 kJ/mol - -analytic -1.1937e+002 -1.3785e-002 4.1543e+003 4.3454e+001 7.0587e+001 -# -Range: 0-200 - -Nickelbischofite - NiCl2:6H2O = + 1.0000 Ni++ + 2.0000 Cl- + 6.0000 H2O - log_k 3.1681 - -delta_H 0.064088 kJ/mol # Calculated enthalpy of reaction Nickelbischofite -# Enthalpy of formation: -2103.23 kJ/mol - -analytic -1.4340e+002 -2.1257e-002 5.1858e+003 5.4759e+001 8.8112e+001 -# -Range: 0-200 - -Ningyoite - CaUP2O8:2H2O +2.0000 H+ = + 1.0000 Ca++ + 1.0000 U++++ + 2.0000 H2O + 2.0000 HPO4-- - log_k -29.7931 - -delta_H -36.4769 kJ/mol # Calculated enthalpy of reaction Ningyoite -# Enthalpy of formation: -1016.65 kcal/mol - -analytic -1.0274e+002 -4.9041e-002 1.7779e+003 3.2973e+001 3.0227e+001 -# -Range: 0-200 - -Niter - KNO3 = + 1.0000 K+ + 1.0000 NO3- - log_k -0.2061 - -delta_H 35.4794 kJ/mol # Calculated enthalpy of reaction Niter -# Enthalpy of formation: -494.46 kJ/mol - -analytic -6.5607e+001 -2.8165e-002 -4.0131e+002 3.0361e+001 -6.2425e+000 -# -Range: 0-300 - -Nitrobarite - Ba(NO3)2 = + 1.0000 Ba++ + 2.0000 NO3- - log_k -2.4523 - -delta_H 40.8161 kJ/mol # Calculated enthalpy of reaction Nitrobarite -# Enthalpy of formation: -992.082 kJ/mol - -analytic -1.6179e+002 -6.5831e-002 1.2142e+003 7.0664e+001 1.8995e+001 -# -Range: 0-300 - -Nontronite-Ca - Ca.165Fe2Al.33Si3.67H2O12 +7.3200 H+ = + 0.1650 Ca++ + 0.3300 Al+++ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O - log_k -11.5822 - -delta_H -38.138 kJ/mol # Calculated enthalpy of reaction Nontronite-Ca -# Enthalpy of formation: -1166.7 kcal/mol - -analytic 1.6291e+001 4.3557e-003 1.0221e+004 -1.8690e+001 -1.5427e+006 -# -Range: 0-300 - -Nontronite-Cs - Cs.33Si4Fe1.67Mg.33H2O12 +6.0000 H+ = + 0.3300 Cs+ + 0.3300 Mg++ + 1.6700 Fe+++ + 4.0000 H2O + 4.0000 SiO2 - log_k 5.7975 - -delta_H -86.6996 kJ/mol # Calculated enthalpy of reaction Nontronite-Cs -# Enthalpy of formation: -1168.54 kcal/mol - -analytic -1.1646e+001 1.0033e-002 1.7668e+004 -9.0129e+000 -2.0143e+006 -# -Range: 0-300 - -Nontronite-H - H.33Fe2Al.33Si3.67H2O12 +6.9900 H+ = + 0.3300 Al+++ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O - log_k -12.5401 - -delta_H -30.452 kJ/mol # Calculated enthalpy of reaction Nontronite-H -# Enthalpy of formation: -1147.12 kcal/mol - -analytic 9.7794e+001 1.4055e-002 4.7440e+003 -4.7272e+001 -1.2103e+006 -# -Range: 0-300 - -Nontronite-K - K.33Fe2Al.33Si3.67H2O12 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 K+ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O - log_k -11.8648 - -delta_H -26.5822 kJ/mol # Calculated enthalpy of reaction Nontronite-K -# Enthalpy of formation: -1167.93 kcal/mol - -analytic 1.3630e+001 4.7708e-003 1.0073e+004 -1.7407e+001 -1.5803e+006 -# -Range: 0-300 - -Nontronite-Mg - Mg.165Fe2Al.33Si3.67H2O12 +7.3200 H+ = + 0.1650 Mg++ + 0.3300 Al+++ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O - log_k -11.6200 - -delta_H -41.1779 kJ/mol # Calculated enthalpy of reaction Nontronite-Mg -# Enthalpy of formation: -1162.93 kcal/mol - -analytic 5.5961e+001 1.0139e-002 8.0777e+003 -3.3164e+001 -1.4031e+006 -# -Range: 0-300 - -Nontronite-Na - Na.33Fe2Al.33Si3.67H2O12 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 Na+ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O - log_k -11.5263 - -delta_H -31.5687 kJ/mol # Calculated enthalpy of reaction Nontronite-Na -# Enthalpy of formation: -1165.8 kcal/mol - -analytic 6.7915e+001 1.2851e-002 7.1218e+003 -3.7112e+001 -1.3758e+006 -# -Range: 0-300 - -Np - Np +4.0000 H+ +1.0000 O2 = + 1.0000 Np++++ + 2.0000 H2O - log_k 174.1077 - -delta_H -1115.54 kJ/mol # Calculated enthalpy of reaction Np -# Enthalpy of formation: 0 kJ/mol - -analytic -3.2136e+001 -1.4340e-002 5.7853e+004 6.6512e+000 9.0275e+002 -# -Range: 0-300 - -Np(HPO4)2 - Np(HPO4)2 = + 1.0000 Np++++ + 2.0000 HPO4-- - log_k -30.9786 - -delta_H -18.6219 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2 -# Enthalpy of formation: -3121.54 kJ/mol - -analytic -3.6627e+002 -1.3955e-001 7.1370e+003 1.4261e+002 1.1147e+002 -# -Range: 0-300 - -Np(OH)4 - Np(OH)4 +4.0000 H+ = + 1.0000 Np++++ + 4.0000 H2O - log_k 0.8103 - -delta_H -78.4963 kJ/mol # Calculated enthalpy of reaction Np(OH)4 -# Enthalpy of formation: -1620.86 kJ/mol - -analytic -9.5122e+001 -1.0532e-002 7.1132e+003 3.0398e+001 1.1102e+002 -# -Range: 0-300 - -Np2O5 - Np2O5 +2.0000 H+ = + 1.0000 H2O + 2.0000 NpO2+ - log_k 9.5000 - -delta_H -94.4576 kJ/mol # Calculated enthalpy of reaction Np2O5 -# Enthalpy of formation: -513.232 kcal/mol - -analytic 5.9974e+003 1.4553e+000 -1.7396e+005 -2.3595e+003 -2.9689e+003 -# -Range: 25-150 - -NpO2 - NpO2 +4.0000 H+ = + 1.0000 Np++++ + 2.0000 H2O - log_k -7.8026 - -delta_H -53.6087 kJ/mol # Calculated enthalpy of reaction NpO2 -# Enthalpy of formation: -1074.07 kJ/mol - -analytic -7.0053e+001 -1.1017e-002 4.4742e+003 2.0421e+001 6.9836e+001 -# -Range: 0-300 - -NpO2(OH)2 - NpO2(OH)2 +2.0000 H+ = + 1.0000 NpO2++ + 2.0000 H2O - log_k 5.9851 - -delta_H -54.9977 kJ/mol # Calculated enthalpy of reaction NpO2(OH)2 -# Enthalpy of formation: -1377.16 kJ/mol - -analytic -2.7351e+001 -1.5987e-003 3.8301e+003 8.4735e+000 5.9773e+001 -# -Range: 0-300 - -NpO2OH(am) - NpO2OH +1.0000 H+ = + 1.0000 H2O + 1.0000 NpO2+ - log_k 4.2364 - -delta_H -39.6673 kJ/mol # Calculated enthalpy of reaction NpO2OH(am) -# Enthalpy of formation: -1224.16 kJ/mol - -analytic -3.8824e+000 6.7122e-003 2.5390e+003 -9.7040e-001 3.9619e+001 -# -Range: 0-300 - -Okenite - CaSi2O4(OH)2:H2O +2.0000 H+ = + 1.0000 Ca++ + 2.0000 SiO2 + 3.0000 H2O - log_k 10.3816 - -delta_H -19.4974 kJ/mol # Calculated enthalpy of reaction Okenite -# Enthalpy of formation: -749.641 kcal/mol - -analytic -7.7353e+001 1.5091e-002 1.3023e+004 2.1337e+001 -1.1831e+006 -# -Range: 0-300 - -Orpiment - As2S3 +6.0000 H2O = + 2.0000 H2AsO3- + 3.0000 HS- + 5.0000 H+ - log_k -79.4159 - -delta_H 406.539 kJ/mol # Calculated enthalpy of reaction Orpiment -# Enthalpy of formation: -169.423 kJ/mol - -analytic -3.3964e+002 -1.4977e-001 -1.5711e+004 1.4448e+002 -2.4505e+002 -# -Range: 0-300 - -Otavite - CdCO3 +1.0000 H+ = + 1.0000 Cd++ + 1.0000 HCO3- - log_k -1.7712 - -delta_H 0 # Not possible to calculate enthalpy of reaction Otavite -# Enthalpy of formation: 0 kcal/mol - -Ottemannite - Sn2S3 +3.0000 H+ = + 1.0000 Sn++ + 1.0000 Sn++++ + 3.0000 HS- - log_k -46.2679 - -delta_H 236.727 kJ/mol # Calculated enthalpy of reaction Ottemannite -# Enthalpy of formation: -63 kcal/mol - -analytic -6.2863e+001 -5.9171e-002 -1.3469e+004 3.2092e+001 -2.2870e+002 -# -Range: 0-200 - -Oxychloride-Mg - Mg2Cl(OH)3:4H2O +3.0000 H+ = + 1.0000 Cl- + 2.0000 Mg++ + 7.0000 H2O - log_k 25.8319 - -delta_H 0 # Not possible to calculate enthalpy of reaction Oxychloride-Mg -# Enthalpy of formation: 0 kcal/mol - -P - P +1.5000 H2O +1.2500 O2 = + 1.0000 HPO4-- + 2.0000 H+ - log_k 132.1032 - -delta_H -848.157 kJ/mol # Calculated enthalpy of reaction P -# Enthalpy of formation: 0 kJ/mol - -analytic -9.2727e+001 -6.8342e-002 4.3465e+004 4.0156e+001 6.7826e+002 -# -Range: 0-300 - -Paragonite - NaAl3Si3O10(OH)2 +10.0000 H+ = + 1.0000 Na+ + 3.0000 Al+++ + 3.0000 SiO2 + 6.0000 H2O - log_k 17.5220 - -delta_H -275.056 kJ/mol # Calculated enthalpy of reaction Paragonite -# Enthalpy of formation: -1416.96 kcal/mol - -analytic 3.5507e+001 -1.0720e-002 1.3519e+004 -2.2283e+001 -4.5657e+005 -# -Range: 0-300 - -Paralaurionite - PbClOH +1.0000 H+ = + 1.0000 Cl- + 1.0000 H2O + 1.0000 Pb++ - log_k 0.2035 - -delta_H 8.41948 kJ/mol # Calculated enthalpy of reaction Paralaurionite -# Enthalpy of formation: -460.417 kJ/mol - -analytic -1.1245e+001 -1.0520e-002 -5.3551e+002 6.6175e+000 -9.0896e+000 -# -Range: 0-200 - -Pargasite - NaCa2Al3Mg4Si6O22(OH)2 +22.0000 H+ = + 1.0000 Na+ + 2.0000 Ca++ + 3.0000 Al+++ + 4.0000 Mg++ + 6.0000 SiO2 + 12.0000 H2O - log_k 101.9939 - -delta_H -880.205 kJ/mol # Calculated enthalpy of reaction Pargasite -# Enthalpy of formation: -3016.62 kcal/mol - -analytic -6.7889e+001 -3.7817e-002 5.0493e+004 9.2705e+000 -1.0163e+006 -# -Range: 0-300 - -Parsonsite - Pb2UO2(PO4)2:2H2O +2.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 HPO4-- + 2.0000 Pb++ - log_k -27.7911 - -delta_H 0 # Not possible to calculate enthalpy of reaction Parsonsite -# Enthalpy of formation: 0 kcal/mol - -Pb - Pb +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Pb++ - log_k 47.1871 - -delta_H -278.851 kJ/mol # Calculated enthalpy of reaction Pb -# Enthalpy of formation: 0 kJ/mol - -analytic -3.1784e+001 -1.4816e-002 1.4984e+004 1.3383e+001 2.3381e+002 -# -Range: 0-300 - -Pb(H2PO4)2 - Pb(H2PO4)2 = + 1.0000 Pb++ + 2.0000 H+ + 2.0000 HPO4-- - log_k -9.8400 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(H2PO4)2 -# Enthalpy of formation: 0 kcal/mol - -Pb(IO3)2 - Pb(IO3)2 = + 1.0000 Pb++ + 2.0000 IO3- - log_k -12.5173 - -delta_H 53.7783 kJ/mol # Calculated enthalpy of reaction Pb(IO3)2 -# Enthalpy of formation: -495.525 kJ/mol - -analytic -5.3573e+000 -1.4164e-002 -3.6236e+003 3.7209e+000 -6.1532e+001 -# -Range: 0-200 - -Pb(N3)2(mono) - Pb(N3)2 = + 1.0000 Pb++ + 2.0000 N3- - log_k -8.3583 - -delta_H 72.9495 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(mono) -# Enthalpy of formation: 478.251 kJ/mol - -analytic 6.0051e+001 -1.1168e-002 -7.0041e+003 -1.6812e+001 -1.1896e+002 -# -Range: 0-200 - -Pb(N3)2(orth) - Pb(N3)2 = + 1.0000 Pb++ + 2.0000 N3- - log_k -8.7963 - -delta_H 75.0615 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(orth) -# Enthalpy of formation: 476.139 kJ/mol - -analytic 5.9779e+001 -1.1215e-002 -7.1081e+003 -1.6732e+001 -1.2073e+002 -# -Range: 0-200 - -Pb(Thiocyanate)2 - Pb(Thiocyanate)2 = + 1.0000 Pb++ + 2.0000 Thiocyanate- - log_k -0.0910 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2 -# Enthalpy of formation: 151.212 kJ/mol - -analytic 7.4247e+000 -1.6226e-002 0.0000e+000 0.0000e+000 -2.3938e+005 -# -Range: 0-200 - -Pb2Cl2CO3 - Pb2Cl2CO3 +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Cl- + 2.0000 Pb++ - log_k -9.6180 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2Cl2CO3 -# Enthalpy of formation: 0 kcal/mol - -Pb2Cl5NH4 - Pb2Cl5NH4 = + 1.0000 H+ + 1.0000 NH3 + 2.0000 Pb++ + 5.0000 Cl- - log_k -19.6100 - -delta_H 119.617 kJ/mol # Calculated enthalpy of reaction Pb2Cl5NH4 -# Enthalpy of formation: -1034.51 kJ/mol - -analytic 1.3149e+001 -4.8598e-002 -9.8473e+003 5.9552e+000 -1.6723e+002 -# -Range: 0-200 - -Pb2O(N3)2 - Pb2O(N3)2 +2.0000 H+ = + 1.0000 H2O + 2.0000 N3- + 2.0000 Pb++ - log_k -13.7066 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2O(N3)2 -# Enthalpy of formation: 0 kcal/mol - -Pb2SiO4 - Pb2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Pb++ - log_k 18.0370 - -delta_H -83.9883 kJ/mol # Calculated enthalpy of reaction Pb2SiO4 -# Enthalpy of formation: -1363.55 kJ/mol - -analytic 2.7287e+002 6.3875e-002 -3.7001e+003 -1.0568e+002 -6.2927e+001 -# -Range: 0-200 - -Pb3(PO4)2 - Pb3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Pb++ - log_k -19.9744 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(PO4)2 -# Enthalpy of formation: 0 kcal/mol - -Pb3SO6 - Pb3SO6 +4.0000 H+ = + 1.0000 SO4-- + 2.0000 H2O + 3.0000 Pb++ - log_k 10.5981 - -delta_H -79.3438 kJ/mol # Calculated enthalpy of reaction Pb3SO6 -# Enthalpy of formation: -1399.17 kJ/mol - -analytic -5.3308e+000 -1.8639e-002 3.0245e+003 4.5760e+000 5.1362e+001 -# -Range: 0-200 - -Pb4Cl2(OH)6 - Pb4Cl2(OH)6 +6.0000 H+ = + 2.0000 Cl- + 4.0000 Pb++ + 6.0000 H2O - log_k 17.2793 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4Cl2(OH)6 -# Enthalpy of formation: 0 kcal/mol - -Pb4O(PO4)2 - Pb4O(PO4)2 +4.0000 H+ = + 1.0000 H2O + 2.0000 HPO4-- + 4.0000 Pb++ - log_k -12.5727 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4O(PO4)2 -# Enthalpy of formation: 0 kcal/mol - -Pb4SO7 - Pb4SO7 +6.0000 H+ = + 1.0000 SO4-- + 3.0000 H2O + 4.0000 Pb++ - log_k 21.7354 - -delta_H -136.566 kJ/mol # Calculated enthalpy of reaction Pb4SO7 -# Enthalpy of formation: -1626.87 kJ/mol - -analytic -2.6884e+001 -2.1429e-002 6.8390e+003 1.2951e+001 1.1614e+002 -# -Range: 0-200 - -PbBr2 - PbBr2 = + 1.0000 Pb++ + 2.0000 Br- - log_k -5.2413 - -delta_H 36.3838 kJ/mol # Calculated enthalpy of reaction PbBr2 -# Enthalpy of formation: -278.47 kJ/mol - -analytic 3.0977e+001 -1.6567e-002 -4.2879e+003 -6.8329e+000 -7.2825e+001 -# -Range: 0-200 - -PbBrF - PbBrF = + 1.0000 Br- + 1.0000 F- + 1.0000 Pb++ - log_k -8.0418 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbBrF -# Enthalpy of formation: 0 kcal/mol - -PbCO3.PbO - PbCO3.PbO +3.0000 H+ = + 1.0000 H2O + 1.0000 HCO3- + 2.0000 Pb++ - log_k 9.6711 - -delta_H -55.4286 kJ/mol # Calculated enthalpy of reaction PbCO3.PbO -# Enthalpy of formation: -918.502 kJ/mol - -analytic -4.2160e+001 -1.4124e-002 3.8661e+003 1.7404e+001 6.5667e+001 -# -Range: 0-200 - -PbF2 - PbF2 = + 1.0000 Pb++ + 2.0000 F- - log_k -5.2047 - -delta_H -5.83772 kJ/mol # Calculated enthalpy of reaction PbF2 -# Enthalpy of formation: -663.937 kJ/mol - -analytic -2.2712e+002 -7.9552e-002 5.2198e+003 9.2173e+001 8.1516e+001 -# -Range: 0-300 - -PbFCl - PbFCl = + 1.0000 Cl- + 1.0000 F- + 1.0000 Pb++ - log_k -8.9820 - -delta_H 33.1852 kJ/mol # Calculated enthalpy of reaction PbFCl -# Enthalpy of formation: -534.692 kJ/mol - -analytic 6.1688e+000 -2.0732e-002 -3.4666e+003 1.0697e+000 -5.8869e+001 -# -Range: 0-200 - -PbHPO4 - PbHPO4 = + 1.0000 HPO4-- + 1.0000 Pb++ - log_k -15.7275 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4 -# Enthalpy of formation: 0 kcal/mol - -PbI2 - PbI2 = + 1.0000 Pb++ + 2.0000 I- - log_k -8.0418 - -delta_H 62.5717 kJ/mol # Calculated enthalpy of reaction PbI2 -# Enthalpy of formation: -175.456 kJ/mol - -analytic 1.5277e+001 -2.0582e-002 -5.1256e+003 0.0000e+000 0.0000e+000 -# -Range: 0-200 - -PbSO4(NH3)2 - PbSO4(NH3)2 = + 1.0000 Pb++ + 1.0000 SO4-- + 2.0000 NH3 - log_k -2.0213 - -delta_H 28.284 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)2 -# Enthalpy of formation: -1099.64 kJ/mol - -analytic 3.5718e-001 -1.0192e-002 -2.0095e+003 2.9853e+000 -3.4124e+001 -# -Range: 0-200 - -PbSO4(NH3)4 - PbSO4(NH3)4 = + 1.0000 Pb++ + 1.0000 SO4-- + 4.0000 NH3 - log_k 1.5024 - -delta_H 31.155 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)4 -# Enthalpy of formation: -1265.18 kJ/mol - -analytic -4.1080e+001 -7.2307e-003 6.6637e+001 1.7984e+001 1.1460e+000 -# -Range: 0-200 - -PbSeO4 - PbSeO4 = + 1.0000 Pb++ + 1.0000 SeO4-- - log_k -6.9372 - -delta_H 10.8967 kJ/mol # Calculated enthalpy of reaction PbSeO4 -# Enthalpy of formation: -609.125 kJ/mol - -analytic 3.1292e+001 -1.4192e-002 -3.0980e+003 -9.5448e+000 -5.2618e+001 -# -Range: 0-200 - -Pd - Pd +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Pd++ - log_k 12.0688 - -delta_H -103.709 kJ/mol # Calculated enthalpy of reaction Pd -# Enthalpy of formation: 0 kcal/mol - -analytic -6.2530e+001 -1.9774e-002 6.7013e+003 2.3441e+001 1.0459e+002 -# -Range: 0-300 - -PdO - PdO +2.0000 H+ = + 1.0000 H2O + 1.0000 Pd++ - log_k 0.0643 - -delta_H -24.422 kJ/mol # Calculated enthalpy of reaction PdO -# Enthalpy of formation: -20.4 kcal/mol - -analytic -8.8921e+001 -1.9031e-002 3.8537e+003 3.3028e+001 6.0159e+001 -# -Range: 0-300 - -Penroseite - NiSe2 +1.0000 H2O = + 0.5000 O2 + 1.0000 Ni++ + 2.0000 H+ + 2.0000 Se-- - log_k -98.8004 - -delta_H 0 # Not possible to calculate enthalpy of reaction Penroseite -# Enthalpy of formation: -26 kcal/mol - -analytic -4.7339e+001 -1.2035e-002 -2.3589e+004 1.2624e+001 -3.6808e+002 -# -Range: 0-300 - -Pentahydrite - MgSO4:5H2O = + 1.0000 Mg++ + 1.0000 SO4-- + 5.0000 H2O - log_k -1.3872 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pentahydrite -# Enthalpy of formation: 0 kcal/mol - -Periclase - MgO +2.0000 H+ = + 1.0000 H2O + 1.0000 Mg++ - log_k 21.3354 - -delta_H -150.139 kJ/mol # Calculated enthalpy of reaction Periclase -# Enthalpy of formation: -143.8 kcal/mol - -analytic -8.8465e+001 -1.8390e-002 1.0414e+004 3.2469e+001 1.6253e+002 -# -Range: 0-300 - -Petalite - LiAlSi4O10 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Li+ + 2.0000 H2O + 4.0000 SiO2 - log_k -3.8153 - -delta_H -13.1739 kJ/mol # Calculated enthalpy of reaction Petalite -# Enthalpy of formation: -4886.15 kJ/mol - -analytic -6.6355e+000 2.4316e-002 1.5949e+004 -1.3341e+001 -2.2265e+006 -# -Range: 0-300 - -Phlogopite - KAlMg3Si3O10(OH)2 +10.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 3.0000 Mg++ + 3.0000 SiO2 + 6.0000 H2O - log_k 37.4400 - -delta_H -310.503 kJ/mol # Calculated enthalpy of reaction Phlogopite -# Enthalpy of formation: -1488.07 kcal/mol - -analytic -8.7730e+001 -1.7253e-002 2.3748e+004 2.4465e+001 -8.9045e+005 -# -Range: 0-300 - -Phosgenite - Pb2(CO3)Cl2 +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Cl- + 2.0000 Pb++ - log_k -9.6355 - -delta_H 49.0844 kJ/mol # Calculated enthalpy of reaction Phosgenite -# Enthalpy of formation: -1071.34 kJ/mol - -analytic 3.4909e+000 -2.9365e-002 -4.6327e+003 4.5068e+000 -7.8671e+001 -# -Range: 0-200 - -Picromerite - K2Mg(SO4)2:6H2O = + 1.0000 Mg++ + 2.0000 K+ + 2.0000 SO4-- + 6.0000 H2O - log_k -4.4396 - -delta_H 0 # Not possible to calculate enthalpy of reaction Picromerite -# Enthalpy of formation: 0 kcal/mol - -Pirssonite - Na2Ca(CO3)2:2H2O +2.0000 H+ = + 1.0000 Ca++ + 2.0000 H2O + 2.0000 HCO3- + 2.0000 Na+ - log_k 11.3230 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pirssonite -# Enthalpy of formation: 0 kcal/mol - -Plattnerite - PbO2 +4.0000 H+ = + 1.0000 Pb++++ + 2.0000 H2O - log_k -7.9661 - -delta_H 0 # Not possible to calculate enthalpy of reaction Plattnerite -# Enthalpy of formation: -277.363 kJ/mol - -Plumbogummite - PbAl3(PO4)2(OH)5:H2O +7.0000 H+ = + 1.0000 Pb++ + 2.0000 HPO4-- + 3.0000 Al+++ + 6.0000 H2O - log_k -8.1463 - -delta_H 0 # Not possible to calculate enthalpy of reaction Plumbogummite -# Enthalpy of formation: 0 kcal/mol - -Pm - Pm +3.0000 H+ +0.7500 O2 = + 1.0000 Pm+++ + 1.5000 H2O - log_k 180.6737 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm -# Enthalpy of formation: 0 kcal/mol - -Pm(OH)3 - Pm(OH)3 +3.0000 H+ = + 1.0000 Pm+++ + 3.0000 H2O - log_k 17.4852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3 -# Enthalpy of formation: 0 kcal/mol - -Pm(OH)3(am) - Pm(OH)3 +3.0000 H+ = + 1.0000 Pm+++ + 3.0000 H2O - log_k 18.2852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3(am) -# Enthalpy of formation: 0 kcal/mol - -Pm2(CO3)3 - Pm2(CO3)3 +3.0000 H+ = + 2.0000 Pm+++ + 3.0000 HCO3- - log_k -3.5636 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm2(CO3)3 -# Enthalpy of formation: 0 kcal/mol - -Pm2O3 - Pm2O3 +6.0000 H+ = + 2.0000 Pm+++ + 3.0000 H2O - log_k 48.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm2O3 -# Enthalpy of formation: 0 kcal/mol - -PmF3:.5H2O - PmF3:.5H2O = + 0.5000 H2O + 1.0000 Pm+++ + 3.0000 F- - log_k -18.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmF3:.5H2O -# Enthalpy of formation: 0 kcal/mol - -PmPO4:10H2O - PmPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Pm+++ + 10.0000 H2O - log_k -12.1782 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4:10H2O -# Enthalpy of formation: 0 kcal/mol - -Polydymite - Ni3S4 +2.0000 H+ = + 1.0000 S2-- + 2.0000 HS- + 3.0000 Ni++ - log_k -48.9062 - -delta_H 0 # Not possible to calculate enthalpy of reaction Polydymite -# Enthalpy of formation: -78.014 kcal/mol - -analytic -1.8030e+001 -4.6945e-002 -1.1557e+004 8.8339e+000 -1.9625e+002 -# -Range: 0-200 - -Polyhalite - K2MgCa2(SO4)4:2H2O = + 1.0000 Mg++ + 2.0000 Ca++ + 2.0000 H2O + 2.0000 K+ + 4.0000 SO4-- - log_k -14.3124 - -delta_H 0 # Not possible to calculate enthalpy of reaction Polyhalite -# Enthalpy of formation: 0 kcal/mol - -Portlandite - Ca(OH)2 +2.0000 H+ = + 1.0000 Ca++ + 2.0000 H2O - log_k 22.5552 - -delta_H -128.686 kJ/mol # Calculated enthalpy of reaction Portlandite -# Enthalpy of formation: -986.074 kJ/mol - -analytic -8.3848e+001 -1.8373e-002 9.3154e+003 3.2584e+001 1.4538e+002 -# -Range: 0-300 - -Pr - Pr +3.0000 H+ +0.7500 O2 = + 1.0000 Pr+++ + 1.5000 H2O - log_k 183.6893 - -delta_H -1125.92 kJ/mol # Calculated enthalpy of reaction Pr -# Enthalpy of formation: 0 kJ/mol - -analytic -4.1136e+002 -7.5853e-002 7.9974e+004 1.4718e+002 -1.3148e+006 -# -Range: 0-300 - -Pr(OH)3 - Pr(OH)3 +3.0000 H+ = + 1.0000 Pr+++ + 3.0000 H2O - log_k 19.5852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3 -# Enthalpy of formation: 0 kcal/mol - -Pr(OH)3(am) - Pr(OH)3 +3.0000 H+ = + 1.0000 Pr+++ + 3.0000 H2O - log_k 21.0852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3(am) -# Enthalpy of formation: 0 kcal/mol - -Pr2(CO3)3 - Pr2(CO3)3 +3.0000 H+ = + 2.0000 Pr+++ + 3.0000 HCO3- - log_k -3.8136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr2(CO3)3 -# Enthalpy of formation: 0 kcal/mol - -Pr2O3 - Pr2O3 +6.0000 H+ = + 2.0000 Pr+++ + 3.0000 H2O - log_k 61.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr2O3 -# Enthalpy of formation: 0 kcal/mol - -PrF3:.5H2O - PrF3:.5H2O = + 0.5000 H2O + 1.0000 Pr+++ + 3.0000 F- - log_k -18.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PrF3:.5H2O -# Enthalpy of formation: 0 kcal/mol - -PrPO4:10H2O - PrPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Pr+++ + 10.0000 H2O - log_k -12.2782 - -delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4:10H2O -# Enthalpy of formation: 0 kcal/mol - -Prehnite - Ca2Al2Si3O10(OH)2 +10.0000 H+ = + 2.0000 Al+++ + 2.0000 Ca++ + 3.0000 SiO2 + 6.0000 H2O - log_k 32.9305 - -delta_H -311.875 kJ/mol # Calculated enthalpy of reaction Prehnite -# Enthalpy of formation: -1481.65 kcal/mol - -analytic -3.5763e+001 -2.1396e-002 2.0167e+004 6.3554e+000 -7.4967e+005 -# -Range: 0-300 - -Przhevalskite - Pb(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Pb++ + 2.0000 HPO4-- + 2.0000 UO2++ - log_k -20.0403 - -delta_H -71.1058 kJ/mol # Calculated enthalpy of reaction Przhevalskite -# Enthalpy of formation: -1087.51 kcal/mol - -analytic -2.9817e+001 -4.0756e-002 1.0077e+003 7.4885e+000 1.7122e+001 -# -Range: 0-200 - -Pseudowollastonite - CaSiO3 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + 1.0000 SiO2 - log_k 13.9997 - -delta_H -79.4625 kJ/mol # Calculated enthalpy of reaction Pseudowollastonite -# Enthalpy of formation: -388.9 kcal/mol - -analytic 2.6691e+001 6.3323e-003 5.5723e+003 -1.1822e+001 -3.6038e+005 -# -Range: 0-300 - -Pu - Pu +4.0000 H+ +1.0000 O2 = + 1.0000 Pu++++ + 2.0000 H2O - log_k 170.3761 - -delta_H -1095.44 kJ/mol # Calculated enthalpy of reaction Pu -# Enthalpy of formation: 0 kJ/mol - -analytic -1.9321e+002 -3.4314e-002 6.6737e+004 6.3552e+001 -6.4737e+005 -# -Range: 0-300 - -Pu(HPO4)2 - Pu(HPO4)2 = + 1.0000 Pu++++ + 2.0000 HPO4-- - log_k -27.7025 - -delta_H -33.4449 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2 -# Enthalpy of formation: -3086.61 kJ/mol - -analytic -3.6565e+002 -1.3961e-001 7.9105e+003 1.4265e+002 1.2354e+002 -# -Range: 0-300 - -Pu(OH)3 - Pu(OH)3 +3.0000 H+ = + 1.0000 Pu+++ + 3.0000 H2O - log_k 22.4499 - -delta_H -148.067 kJ/mol # Calculated enthalpy of reaction Pu(OH)3 -# Enthalpy of formation: -1301 kJ/mol - -analytic -6.1342e+001 -8.6952e-003 9.7733e+003 2.1664e+001 1.5252e+002 -# -Range: 0-300 - -Pu(OH)4 - Pu(OH)4 +4.0000 H+ = + 1.0000 Pu++++ + 4.0000 H2O - log_k 0.7578 - -delta_H -68.6543 kJ/mol # Calculated enthalpy of reaction Pu(OH)4 -# Enthalpy of formation: -1610.59 kJ/mol - -analytic -9.3473e+001 -1.0579e-002 6.5974e+003 3.0415e+001 1.0297e+002 -# -Range: 0-300 - -Pu2O3 - Pu2O3 +6.0000 H+ = + 2.0000 Pu+++ + 3.0000 H2O - log_k 48.1332 - -delta_H -360.26 kJ/mol # Calculated enthalpy of reaction Pu2O3 -# Enthalpy of formation: -1680.36 kJ/mol - -analytic -8.7831e+001 -1.9784e-002 2.0832e+004 2.9096e+001 3.2509e+002 -# -Range: 0-300 - -PuF3 - PuF3 = + 1.0000 Pu+++ + 3.0000 F- - log_k -10.1872 - -delta_H -46.2608 kJ/mol # Calculated enthalpy of reaction PuF3 -# Enthalpy of formation: -1551.33 kJ/mol - -analytic -3.1104e+002 -1.0854e-001 8.7435e+003 1.2279e+002 1.3653e+002 -# -Range: 0-300 - -PuF4 - PuF4 = + 1.0000 Pu++++ + 4.0000 F- - log_k -13.2091 - -delta_H -100.039 kJ/mol # Calculated enthalpy of reaction PuF4 -# Enthalpy of formation: -1777.24 kJ/mol - -analytic -4.3072e+002 -1.4500e-001 1.4076e+004 1.6709e+002 2.1977e+002 -# -Range: 0-300 - -PuO2 - PuO2 +4.0000 H+ = + 1.0000 Pu++++ + 2.0000 H2O - log_k -7.3646 - -delta_H -51.8827 kJ/mol # Calculated enthalpy of reaction PuO2 -# Enthalpy of formation: -1055.69 kJ/mol - -analytic -7.1933e+001 -1.1841e-002 4.4494e+003 2.1491e+001 6.9450e+001 -# -Range: 0-300 - -PuO2(OH)2 - PuO2(OH)2 +2.0000 H+ = + 1.0000 PuO2++ + 2.0000 H2O - log_k 3.5499 - -delta_H -35.7307 kJ/mol # Calculated enthalpy of reaction PuO2(OH)2 -# Enthalpy of formation: -1357.52 kJ/mol - -analytic -2.6536e+001 -1.6542e-003 2.8262e+003 8.5277e+000 4.4108e+001 -# -Range: 0-300 - -PuO2HPO4 - PuO2HPO4 = + 1.0000 HPO4-- + 1.0000 PuO2++ - log_k -12.6074 - -delta_H -10.108 kJ/mol # Calculated enthalpy of reaction PuO2HPO4 -# Enthalpy of formation: -2103.55 kJ/mol - -analytic -1.6296e+002 -6.6166e-002 3.0557e+003 6.4577e+001 4.7729e+001 -# -Range: 0-300 - -PuO2OH(am) - PuO2OH +1.0000 H+ = + 1.0000 H2O + 1.0000 PuO2+ - log_k 5.4628 - -delta_H -42.4933 kJ/mol # Calculated enthalpy of reaction PuO2OH(am) -# Enthalpy of formation: -1157.53 kJ/mol - -analytic -3.1316e+000 6.7573e-003 2.6884e+003 -9.8622e-001 4.1951e+001 -# -Range: 0-300 - -Pyrite - FeS2 +1.0000 H2O = + 0.2500 H+ + 0.2500 SO4-- + 1.0000 Fe++ + 1.7500 HS- - log_k -24.6534 - -delta_H 109.535 kJ/mol # Calculated enthalpy of reaction Pyrite -# Enthalpy of formation: -41 kcal/mol - -analytic -2.4195e+002 -8.7948e-002 -6.2911e+002 9.9248e+001 -9.7454e+000 -# -Range: 0-300 - -Pyrolusite - MnO2 = + 0.5000 Mn++ + 0.5000 MnO4-- - log_k -17.6439 - -delta_H 83.3804 kJ/mol # Calculated enthalpy of reaction Pyrolusite -# Enthalpy of formation: -520.031 kJ/mol - -analytic -1.1541e+002 -4.1665e-002 -1.8960e+003 4.7094e+001 -2.9551e+001 -# -Range: 0-300 - -Pyromorphite - Pb5(PO4)3Cl +3.0000 H+ = + 1.0000 Cl- + 3.0000 HPO4-- + 5.0000 Pb++ - log_k -47.8954 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite -# Enthalpy of formation: 0 kcal/mol - -Pyromorphite-OH - Pb5(OH)(PO4)3 +4.0000 H+ = + 1.0000 H2O + 3.0000 HPO4-- + 5.0000 Pb++ - log_k -26.2653 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite-OH -# Enthalpy of formation: 0 kcal/mol - -Pyrophyllite - Al2Si4O10(OH)2 +6.0000 H+ = + 2.0000 Al+++ + 4.0000 H2O + 4.0000 SiO2 - log_k 0.4397 - -delta_H -102.161 kJ/mol # Calculated enthalpy of reaction Pyrophyllite -# Enthalpy of formation: -1345.31 kcal/mol - -analytic 1.1066e+001 1.2707e-002 1.6417e+004 -1.9596e+001 -1.8791e+006 -# -Range: 0-300 - -Pyrrhotite - FeS +1.0000 H+ = + 1.0000 Fe++ + 1.0000 HS- - log_k -3.7193 - -delta_H -7.9496 kJ/mol # Calculated enthalpy of reaction Pyrrhotite -# Enthalpy of formation: -24 kcal/mol - -analytic -1.5785e+002 -5.2258e-002 3.9711e+003 6.3195e+001 6.2012e+001 -# -Range: 0-300 - -Quartz - SiO2 = + 1.0000 SiO2 - log_k -3.9993 - -delta_H 32.949 kJ/mol # Calculated enthalpy of reaction Quartz -# Enthalpy of formation: -217.65 kcal/mol - -analytic 7.7698e-002 1.0612e-002 3.4651e+003 -4.3551e+000 -7.2138e+005 -# -Range: 0-300 - -Ra - Ra +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Ra++ - log_k 141.3711 - -delta_H -807.374 kJ/mol # Calculated enthalpy of reaction Ra -# Enthalpy of formation: 0 kJ/mol - -analytic 4.9867e+001 5.9412e-003 4.0293e+004 -1.8356e+001 6.8421e+002 -# -Range: 0-200 - -Ra(NO3)2 - Ra(NO3)2 = + 1.0000 Ra++ + 2.0000 NO3- - log_k -2.2419 - -delta_H 50.4817 kJ/mol # Calculated enthalpy of reaction Ra(NO3)2 -# Enthalpy of formation: -991.706 kJ/mol - -analytic 2.2001e+001 -9.5263e-003 -3.9389e+003 -3.3143e+000 -6.6896e+001 -# -Range: 0-200 - -RaCl2:2H2O - RaCl2:2H2O = + 1.0000 Ra++ + 2.0000 Cl- + 2.0000 H2O - log_k -0.7647 - -delta_H 32.6266 kJ/mol # Calculated enthalpy of reaction RaCl2:2H2O -# Enthalpy of formation: -1466.07 kJ/mol - -analytic -2.5033e+001 -1.8918e-002 -1.5713e+003 1.4213e+001 -2.6673e+001 -# -Range: 0-200 - -RaSO4 - RaSO4 = + 1.0000 Ra++ + 1.0000 SO4-- - log_k -10.4499 - -delta_H 40.309 kJ/mol # Calculated enthalpy of reaction RaSO4 -# Enthalpy of formation: -1477.51 kJ/mol - -analytic 4.8025e+001 -1.1376e-002 -5.1347e+003 -1.5306e+001 -8.7211e+001 -# -Range: 0-200 - -Rankinite - Ca3Si2O7 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 Ca++ + 3.0000 H2O - log_k 51.9078 - -delta_H -302.089 kJ/mol # Calculated enthalpy of reaction Rankinite -# Enthalpy of formation: -941.7 kcal/mol - -analytic -9.6393e+001 -1.6592e-002 2.4832e+004 3.2541e+001 -9.4630e+005 -# -Range: 0-300 - -Rb - Rb +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Rb+ - log_k 71.1987 - -delta_H -391.009 kJ/mol # Calculated enthalpy of reaction Rb -# Enthalpy of formation: 0 kJ/mol - -analytic -2.1179e+001 -8.7978e-003 2.0934e+004 1.0011e+001 3.2667e+002 -# -Range: 0-300 - -Rb2UO4 - Rb2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 Rb+ - log_k 34.0089 - -delta_H -170.224 kJ/mol # Calculated enthalpy of reaction Rb2UO4 -# Enthalpy of formation: -1922.7 kJ/mol - -analytic -3.8205e+001 3.1862e-003 1.0973e+004 1.3925e+001 1.8636e+002 -# -Range: 0-200 - -Re - Re +1.7500 O2 +0.5000 H2O = + 1.0000 H+ + 1.0000 ReO4- - log_k 105.9749 - -delta_H -623.276 kJ/mol # Calculated enthalpy of reaction Re -# Enthalpy of formation: 0 kJ/mol - -analytic 1.4535e+001 -2.9877e-002 2.9910e+004 0.0000e+000 0.0000e+000 -# -Range: 0-300 - -Realgar - AsS +2.0000 H2O = + 0.5000 S2O4-- + 1.0000 AsH3 + 1.0000 H+ - log_k -60.2768 - -delta_H 0 # Not possible to calculate enthalpy of reaction Realgar -# Enthalpy of formation: -71.406 kJ/mol - -Rhodochrosite - MnCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Mn++ - log_k -0.1928 - -delta_H -21.3426 kJ/mol # Calculated enthalpy of reaction Rhodochrosite -# Enthalpy of formation: -212.521 kcal/mol - -analytic -1.6195e+002 -4.9344e-002 5.0937e+003 6.4402e+001 7.9531e+001 -# -Range: 0-300 - -Rhodonite - MnSiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 Mn++ + 1.0000 SiO2 - log_k 9.7301 - -delta_H -64.7121 kJ/mol # Calculated enthalpy of reaction Rhodonite -# Enthalpy of formation: -1319.42 kJ/mol - -analytic 2.0585e+001 4.9941e-003 4.5816e+003 -9.8212e+000 -3.0658e+005 -# -Range: 0-300 - -Ripidolite-14A - Mg3Fe2Al2Si3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 2.0000 Fe++ + 3.0000 Mg++ + 3.0000 SiO2 + 12.0000 H2O - log_k 60.9638 - -delta_H -572.472 kJ/mol # Calculated enthalpy of reaction Ripidolite-14A -# Enthalpy of formation: -1947.87 kcal/mol - -analytic -1.8376e+002 -6.1934e-002 3.2458e+004 6.2290e+001 5.0653e+002 -# -Range: 0-300 - -Ripidolite-7A - Mg3Fe2Al2Si3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 2.0000 Fe++ + 3.0000 Mg++ + 3.0000 SiO2 + 12.0000 H2O - log_k 64.3371 - -delta_H -586.325 kJ/mol # Calculated enthalpy of reaction Ripidolite-7A -# Enthalpy of formation: -1944.56 kcal/mol - -analytic -1.9557e+002 -6.3779e-002 3.3634e+004 6.7057e+001 5.2489e+002 -# -Range: 0-300 - -Romarchite - SnO +2.0000 H+ = + 1.0000 H2O + 1.0000 Sn++ - log_k 1.3625 - -delta_H -8.69017 kJ/mol # Calculated enthalpy of reaction Romarchite -# Enthalpy of formation: -68.34 kcal/mol - -analytic -6.3187e+001 -1.5821e-002 2.2786e+003 2.4900e+001 3.5574e+001 -# -Range: 0-300 - -Ru - Ru +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Ru++ - log_k 16.6701 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru -# Enthalpy of formation: 0 kJ/mol - -Ru(OH)3:H2O(am) - Ru(OH)3:H2O +3.0000 H+ = + 1.0000 Ru+++ + 4.0000 H2O - log_k 1.6338 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)3:H2O(am) -# Enthalpy of formation: 0 kcal/mol - -RuBr3 - RuBr3 = + 1.0000 Ru+++ + 3.0000 Br- - log_k 3.1479 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuBr3 -# Enthalpy of formation: -147.76 kJ/mol - -RuCl3 - RuCl3 = + 1.0000 Ru+++ + 3.0000 Cl- - log_k 10.8215 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3 -# Enthalpy of formation: -221.291 kJ/mol - -RuI3 - RuI3 = + 1.0000 Ru+++ + 3.0000 I- - log_k -12.4614 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuI3 -# Enthalpy of formation: -58.425 kJ/mol - -RuO2 - RuO2 +2.0000 H+ = + 1.0000 Ru(OH)2++ - log_k -5.4835 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuO2 -# Enthalpy of formation: -307.233 kJ/mol - -RuO2:2H2O(am) - RuO2:2H2O +2.0000 H+ = + 1.0000 Ru(OH)2++ + 2.0000 H2O - log_k 0.9045 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuO2:2H2O(am) -# Enthalpy of formation: 0 kcal/mol - -RuO4 - RuO4 = + 1.0000 RuO4 - log_k -0.9636 - -delta_H 6.305 kJ/mol # Calculated enthalpy of reaction RuO4 -# Enthalpy of formation: -244.447 kJ/mol - -RuSe2 - RuSe2 +2.0000 H2O = + 1.0000 Ru(OH)2++ + 2.0000 H+ + 2.0000 Se-- - log_k -113.7236 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuSe2 -# Enthalpy of formation: -146.274 kJ/mol - -Rutherfordine - UO2CO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 UO2++ - log_k -4.1064 - -delta_H -19.4032 kJ/mol # Calculated enthalpy of reaction Rutherfordine -# Enthalpy of formation: -1689.53 kJ/mol - -analytic -8.8224e+001 -3.1434e-002 2.6675e+003 3.4161e+001 4.1650e+001 -# -Range: 0-300 - -Rutile - TiO2 +2.0000 H2O = + 1.0000 Ti(OH)4 - log_k -9.6452 - -delta_H 0 # Not possible to calculate enthalpy of reaction Rutile -# Enthalpy of formation: -226.107 kcal/mol - -S - S +1.0000 H2O = + 0.5000 O2 + 1.0000 H+ + 1.0000 HS- - log_k -45.0980 - -delta_H 263.663 kJ/mol # Calculated enthalpy of reaction S -# Enthalpy of formation: 0 kJ/mol - -analytic -8.8928e+001 -2.8454e-002 -1.1516e+004 3.6747e+001 -1.7966e+002 -# -Range: 0-300 - -Safflorite - CoAs2 +2.0000 H2O +1.0000 H+ +0.5000 O2 = + 1.0000 AsH3 + 1.0000 Co++ + 1.0000 H2AsO3- - log_k -3.6419 - -delta_H -52.7226 kJ/mol # Calculated enthalpy of reaction Safflorite -# Enthalpy of formation: -23.087 kcal/mol - -Saleeite - Mg(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Mg++ + 2.0000 HPO4-- + 2.0000 UO2++ - log_k -19.4575 - -delta_H -110.816 kJ/mol # Calculated enthalpy of reaction Saleeite -# Enthalpy of formation: -1189.61 kcal/mol - -analytic -6.0028e+001 -4.4391e-002 3.9168e+003 1.6428e+001 6.6533e+001 -# -Range: 0-200 - -Sanbornite - BaSi2O5 +2.0000 H+ = + 1.0000 Ba++ + 1.0000 H2O + 2.0000 SiO2 - log_k 9.4753 - -delta_H -31.0845 kJ/mol # Calculated enthalpy of reaction Sanbornite -# Enthalpy of formation: -2547.8 kJ/mol - -analytic -2.5381e+001 1.2999e-002 1.2330e+004 2.1053e+000 -1.3913e+006 -# -Range: 0-300 - -Sanidine_high - KAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 H2O + 3.0000 SiO2 - log_k 0.9239 - -delta_H -35.0284 kJ/mol # Calculated enthalpy of reaction Sanidine_high -# Enthalpy of formation: -946.538 kcal/mol - -analytic -3.4889e+000 1.4495e-002 1.2856e+004 -9.8978e+000 -1.6572e+006 -# -Range: 0-300 - -Saponite-Ca - Ca.165Mg3Al.33Si3.67O10(OH)2 +7.3200 H+ = + 0.1650 Ca++ + 0.3300 Al+++ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O - log_k 26.2900 - -delta_H -207.971 kJ/mol # Calculated enthalpy of reaction Saponite-Ca -# Enthalpy of formation: -1436.51 kcal/mol - -analytic -4.6904e+001 6.2555e-003 2.2572e+004 5.3198e+000 -1.5725e+006 -# -Range: 0-300 - -Saponite-Cs - Cs.33Si3.67Al.33Mg3O10(OH)2 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 Cs+ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O - log_k 25.8528 - -delta_H -195.407 kJ/mol # Calculated enthalpy of reaction Saponite-Cs -# Enthalpy of formation: -1438.44 kcal/mol - -analytic -7.7732e+001 -3.6418e-005 2.3346e+004 1.7578e+001 -1.6319e+006 -# -Range: 0-300 - -Saponite-H - H.33Mg3Al.33Si3.67O10(OH)2 +6.9900 H+ = + 0.3300 Al+++ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O - log_k 25.3321 - -delta_H -200.235 kJ/mol # Calculated enthalpy of reaction Saponite-H -# Enthalpy of formation: -1416.94 kcal/mol - -analytic -3.9828e+001 8.9566e-003 2.2165e+004 2.3941e+000 -1.5933e+006 -# -Range: 0-300 - -Saponite-K - K.33Mg3Al.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 K+ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O - log_k 26.0075 - -delta_H -196.402 kJ/mol # Calculated enthalpy of reaction Saponite-K -# Enthalpy of formation: -1437.74 kcal/mol - -analytic 3.2113e+001 1.8392e-002 1.7918e+004 -2.2874e+001 -1.3542e+006 -# -Range: 0-300 - -Saponite-Mg - Mg3.165Al.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 Al+++ + 3.1650 Mg++ + 3.6700 SiO2 + 4.6600 H2O - log_k 26.2523 - -delta_H -210.822 kJ/mol # Calculated enthalpy of reaction Saponite-Mg -# Enthalpy of formation: -1432.79 kcal/mol - -analytic 9.8888e+000 1.4320e-002 1.9418e+004 -1.5259e+001 -1.3716e+006 -# -Range: 0-300 - -Saponite-Na - Na.33Mg3Al.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 Na+ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O - log_k 26.3459 - -delta_H -201.401 kJ/mol # Calculated enthalpy of reaction Saponite-Na -# Enthalpy of formation: -1435.61 kcal/mol - -analytic -6.7611e+001 4.7327e-003 2.3586e+004 1.2868e+001 -1.6493e+006 -# -Range: 0-300 - -Sb - Sb +1.5000 H2O +0.7500 O2 = + 1.0000 Sb(OH)3 - log_k 52.7918 - -delta_H -335.931 kJ/mol # Calculated enthalpy of reaction Sb -# Enthalpy of formation: 0 kJ/mol - -Sb(OH)3 - Sb(OH)3 = + 1.0000 Sb(OH)3 - log_k -7.0953 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)3 -# Enthalpy of formation: 0 kcal/mol - -Sb2O3 - Sb2O3 +3.0000 H2O = + 2.0000 Sb(OH)3 - log_k -8.9600 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sb2O3 -# Enthalpy of formation: 0 kcal/mol - -analytic 2.3982e+000 -7.6326e-005 -3.3787e+003 0.0000e+000 0.0000e+000 -# -Range: 0-300 - -Sb2O4 - Sb2O4 +3.0000 H2O = + 0.5000 O2 + 2.0000 Sb(OH)3 - log_k -39.6139 - -delta_H 211.121 kJ/mol # Calculated enthalpy of reaction Sb2O4 -# Enthalpy of formation: -907.251 kJ/mol - -Sb2O5 - Sb2O5 +3.0000 H2O = + 1.0000 O2 + 2.0000 Sb(OH)3 - log_k -46.9320 - -delta_H 269.763 kJ/mol # Calculated enthalpy of reaction Sb2O5 -# Enthalpy of formation: -971.96 kJ/mol - -Sb4O6(cubic) - Sb4O6 +6.0000 H2O = + 4.0000 Sb(OH)3 - log_k -19.6896 - -delta_H 59.898 kJ/mol # Calculated enthalpy of reaction Sb4O6(cubic) -# Enthalpy of formation: -1440.02 kJ/mol - -Sb4O6(orthorhombic) - Sb4O6 +6.0000 H2O = + 4.0000 Sb(OH)3 - log_k -17.0442 - -delta_H 37.314 kJ/mol # Calculated enthalpy of reaction Sb4O6(orthorhombic) -# Enthalpy of formation: -1417.44 kJ/mol - -SbBr3 - SbBr3 +3.0000 H2O = + 1.0000 Sb(OH)3 + 3.0000 Br- + 3.0000 H+ - log_k 1.0554 - -delta_H -21.5871 kJ/mol # Calculated enthalpy of reaction SbBr3 -# Enthalpy of formation: -259.197 kJ/mol - -SbCl3 - SbCl3 +3.0000 H2O = + 1.0000 Sb(OH)3 + 3.0000 Cl- + 3.0000 H+ - log_k 0.5878 - -delta_H -35.393 kJ/mol # Calculated enthalpy of reaction SbCl3 -# Enthalpy of formation: -382.12 kJ/mol - -Sc - Sc +3.0000 H+ +0.7500 O2 = + 1.0000 Sc+++ + 1.5000 H2O - log_k 167.2700 - -delta_H -1033.87 kJ/mol # Calculated enthalpy of reaction Sc -# Enthalpy of formation: 0 kJ/mol - -analytic -6.6922e+001 -2.9150e-002 5.4559e+004 2.4189e+001 8.5137e+002 -# -Range: 0-300 - -Scacchite - MnCl2 = + 1.0000 Mn++ + 2.0000 Cl- - log_k 8.7785 - -delta_H -73.4546 kJ/mol # Calculated enthalpy of reaction Scacchite -# Enthalpy of formation: -481.302 kJ/mol - -analytic -2.3476e+002 -8.2437e-002 9.0088e+003 9.6128e+001 1.4064e+002 -# -Range: 0-300 - -Schoepite - UO3:2H2O +2.0000 H+ = + 1.0000 UO2++ + 3.0000 H2O - log_k 4.8333 - -delta_H -50.415 kJ/mol # Calculated enthalpy of reaction Schoepite -# Enthalpy of formation: -1826.1 kJ/mol - -analytic 1.3645e+001 1.0884e-002 2.5412e+003 -8.3167e+000 3.9649e+001 -# -Range: 0-300 - -Schoepite-dehy(.393) - UO3:.393H2O +2.0000 H+ = + 1.0000 UO2++ + 1.3930 H2O - log_k 6.7243 - -delta_H -69.2728 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.393) -# Enthalpy of formation: -1347.9 kJ/mol - -analytic -5.6487e+001 -3.0358e-003 5.7044e+003 1.8179e+001 9.6887e+001 -# -Range: 0-200 - -Schoepite-dehy(.648) - UO3:.648H2O +2.0000 H+ = + 1.0000 UO2++ + 1.6480 H2O - log_k 6.2063 - -delta_H -65.4616 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.648) -# Enthalpy of formation: -1424.6 kJ/mol - -analytic -6.3010e+001 -3.0276e-003 5.8033e+003 2.0471e+001 9.8569e+001 -# -Range: 0-200 - -Schoepite-dehy(.85) - UO3:.85H2O +2.0000 H+ = + 1.0000 UO2++ + 1.8500 H2O - log_k 5.0970 - -delta_H -56.4009 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.85) -# Enthalpy of formation: -1491.4 kJ/mol - -analytic -6.7912e+001 -3.0420e-003 5.5690e+003 2.2323e+001 9.4593e+001 -# -Range: 0-200 - -Schoepite-dehy(.9) - UO3:.9H2O +2.0000 H+ = + 1.0000 UO2++ + 1.9000 H2O - log_k 5.0167 - -delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.9) -# Enthalpy of formation: -1506.3 kJ/mol - -analytic -1.5998e+001 -2.0144e-003 3.2910e+003 4.2751e+000 5.1358e+001 -# -Range: 0-300 - -Schoepite-dehy(1.0) - UO3:H2O +2.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O - log_k 5.1031 - -delta_H -57.4767 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(1.0) -# Enthalpy of formation: -1533.2 kJ/mol - -analytic -7.2080e+001 -3.0503e-003 5.8024e+003 2.3695e+001 9.8557e+001 -# -Range: 0-200 - -Scolecite - CaAl2Si3O10:3H2O +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 3.0000 SiO2 + 7.0000 H2O - log_k 15.8767 - -delta_H -204.93 kJ/mol # Calculated enthalpy of reaction Scolecite -# Enthalpy of formation: -6048.92 kJ/mol - -analytic 5.0656e+001 -3.1485e-003 1.0574e+004 -2.5663e+001 -5.2769e+005 -# -Range: 0-300 - -Se - Se +1.0000 H2O +1.0000 O2 = + 1.0000 SeO3-- + 2.0000 H+ - log_k 26.1436 - -delta_H -211.221 kJ/mol # Calculated enthalpy of reaction Se -# Enthalpy of formation: 0 kJ/mol - -analytic -9.5144e+001 -6.5681e-002 1.0736e+004 4.2358e+001 1.6755e+002 -# -Range: 0-300 - -Se2O5 - Se2O5 +2.0000 H2O = + 1.0000 SeO3-- + 1.0000 SeO4-- + 4.0000 H+ - log_k 9.5047 - -delta_H -123.286 kJ/mol # Calculated enthalpy of reaction Se2O5 -# Enthalpy of formation: -98.8 kcal/mol - -analytic 1.1013e+002 -2.4491e-002 -5.6147e+002 -3.6960e+001 -9.5719e+000 -# -Range: 0-200 - -SeCl4 - SeCl4 +3.0000 H2O = + 1.0000 SeO3-- + 4.0000 Cl- + 6.0000 H+ - log_k 14.4361 - -delta_H -131.298 kJ/mol # Calculated enthalpy of reaction SeCl4 -# Enthalpy of formation: -45.1 kcal/mol - -analytic -4.0215e+002 -1.8323e-001 1.3074e+004 1.7267e+002 2.0413e+002 -# -Range: 0-300 - -SeO3 - SeO3 +1.0000 H2O = + 1.0000 SeO4-- + 2.0000 H+ - log_k 19.2015 - -delta_H -143.022 kJ/mol # Calculated enthalpy of reaction SeO3 -# Enthalpy of formation: -40.7 kcal/mol - -analytic -1.4199e+002 -6.4398e-002 9.5505e+003 5.9941e+001 1.4907e+002 -# -Range: 0-300 - -Sellaite - MgF2 = + 1.0000 Mg++ + 2.0000 F- - log_k -9.3843 - -delta_H -12.4547 kJ/mol # Calculated enthalpy of reaction Sellaite -# Enthalpy of formation: -1124.2 kJ/mol - -analytic -2.6901e+002 -8.5487e-002 6.8237e+003 1.0595e+002 1.0656e+002 -# -Range: 0-300 - -Sepiolite - Mg4Si6O15(OH)2:6H2O +8.0000 H+ = + 4.0000 Mg++ + 6.0000 SiO2 + 11.0000 H2O - log_k 30.4439 - -delta_H -157.339 kJ/mol # Calculated enthalpy of reaction Sepiolite -# Enthalpy of formation: -2418 kcal/mol - -analytic 1.8690e+001 4.7544e-002 2.6765e+004 -2.5301e+001 -2.6498e+006 -# -Range: 0-300 - -Shcherbinaite - V2O5 +2.0000 H+ = + 1.0000 H2O + 2.0000 VO2+ - log_k -1.4520 - -delta_H -34.7917 kJ/mol # Calculated enthalpy of reaction Shcherbinaite -# Enthalpy of formation: -1550.6 kJ/mol - -analytic -1.4791e+002 -2.2464e-002 6.6865e+003 5.2832e+001 1.0438e+002 -# -Range: 0-300 - -Si - Si +1.0000 O2 = + 1.0000 SiO2 - log_k 148.9059 - -delta_H -865.565 kJ/mol # Calculated enthalpy of reaction Si -# Enthalpy of formation: 0 kJ/mol - -analytic -5.7245e+002 -7.6302e-002 8.3516e+004 2.0045e+002 -2.8494e+006 -# -Range: 0-300 - -SiO2(am) - SiO2 = + 1.0000 SiO2 - log_k -2.7136 - -delta_H 20.0539 kJ/mol # Calculated enthalpy of reaction SiO2(am) -# Enthalpy of formation: -214.568 kcal/mol - -analytic 1.2109e+000 7.0767e-003 2.3634e+003 -3.4449e+000 -4.8591e+005 -# -Range: 0-300 - -Siderite - FeCO3 +1.0000 H+ = + 1.0000 Fe++ + 1.0000 HCO3- - log_k -0.1920 - -delta_H -32.5306 kJ/mol # Calculated enthalpy of reaction Siderite -# Enthalpy of formation: -179.173 kcal/mol - -analytic -1.5990e+002 -4.9361e-002 5.4947e+003 6.3032e+001 8.5787e+001 -# -Range: 0-300 - -Sillimanite - Al2SiO5 +6.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 3.0000 H2O - log_k 16.3080 - -delta_H -238.442 kJ/mol # Calculated enthalpy of reaction Sillimanite -# Enthalpy of formation: -615.099 kcal/mol - -analytic -7.1610e+001 -3.2196e-002 1.2493e+004 2.2449e+001 1.9496e+002 -# -Range: 0-300 - -Sklodowskite - Mg(H3O)2(UO2)2(SiO4)2:4H2O +6.0000 H+ = + 1.0000 Mg++ + 2.0000 SiO2 + 2.0000 UO2++ + 10.0000 H2O - log_k 13.7915 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sklodowskite -# Enthalpy of formation: 0 kcal/mol - -Sm - Sm +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Sm++ - log_k 133.1614 - -delta_H -783.944 kJ/mol # Calculated enthalpy of reaction Sm -# Enthalpy of formation: 0 kJ/mol - -analytic -7.1599e+001 -2.0083e-002 4.2693e+004 2.7291e+001 6.6621e+002 -# -Range: 0-300 - -Sm(OH)3 - Sm(OH)3 +3.0000 H+ = + 1.0000 Sm+++ + 3.0000 H2O - log_k 16.4852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3 -# Enthalpy of formation: 0 kcal/mol - -Sm(OH)3(am) - Sm(OH)3 +3.0000 H+ = + 1.0000 Sm+++ + 3.0000 H2O - log_k 18.5852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3(am) -# Enthalpy of formation: 0 kcal/mol - -Sm2(CO3)3 - Sm2(CO3)3 +3.0000 H+ = + 2.0000 Sm+++ + 3.0000 HCO3- - log_k -3.5136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(CO3)3 -# Enthalpy of formation: 0 kcal/mol - -Sm2(SO4)3 - Sm2(SO4)3 = + 2.0000 Sm+++ + 3.0000 SO4-- - log_k -9.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(SO4)3 -# Enthalpy of formation: 0 kcal/mol - -Sm2O3 - Sm2O3 +6.0000 H+ = + 2.0000 Sm+++ + 3.0000 H2O - log_k 42.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2O3 -# Enthalpy of formation: 0 kcal/mol - -SmF3:.5H2O - SmF3:.5H2O = + 0.5000 H2O + 1.0000 Sm+++ + 3.0000 F- - log_k -17.5000 - -delta_H 0 # Not possible to calculate enthalpy of reaction SmF3:.5H2O -# Enthalpy of formation: 0 kcal/mol - -SmPO4:10H2O - SmPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Sm+++ + 10.0000 H2O - log_k -12.1782 - -delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4:10H2O -# Enthalpy of formation: 0 kcal/mol - -Smectite-high-Fe-Mg -# Ca.025Na.1K.2Fe++.5Fe+++.2Mg1.15Al1.25Si3.5H2O12 +8.0000 H+ = + 0.0250 Ca++ + 0.1000 Na+ + 0.2000 Fe+++ + 0.2000 K+ + 0.5000 Fe++ + 1.1500 Mg++ + 1.2500 Al+++ + 3.5000 SiO2 + 5.0000 H2O - Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 +8.0000 H+ = + 0.0250 Ca++ + 0.1000 Na+ + 0.2000 Fe+++ + 0.2000 K+ + 0.5000 Fe++ + 1.1500 Mg++ + 1.2500 Al+++ + 3.5000 SiO2 + 5.0000 H2O - log_k 17.4200 - -delta_H -199.841 kJ/mol # Calculated enthalpy of reaction Smectite-high-Fe-Mg -# Enthalpy of formation: -1351.39 kcal/mol - -analytic -9.6102e+000 1.2551e-003 1.8157e+004 -7.9862e+000 -1.3005e+006 -# -Range: 0-300 - -Smectite-low-Fe-Mg -# Ca.02Na.15K.2Fe++.29Fe+++.16Mg.9Al1.25Si3.75H2O1 +7.0000 H+ = + 0.0200 Ca++ + 0.1500 Na+ + 0.1600 Fe+++ + 0.2000 K+ + 0.2900 Fe++ + 0.9000 Mg++ + 1.2500 Al+++ + 3.7500 SiO2 + 4.5000 H2O - Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 +7.0000 H+ = + 0.0200 Ca++ + 0.1500 Na+ + 0.1600 Fe+++ + 0.2000 K+ + 0.2900 Fe++ + 0.9000 Mg++ + 1.2500 Al+++ + 3.7500 SiO2 + 4.5000 H2O - log_k 11.0405 - -delta_H -144.774 kJ/mol # Calculated enthalpy of reaction Smectite-low-Fe-Mg -# Enthalpy of formation: -1352.12 kcal/mol - -analytic -1.7003e+001 6.9848e-003 1.8359e+004 -6.8896e+000 -1.6637e+006 -# -Range: 0-300 - -Smithsonite - ZnCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Zn++ - log_k 0.4633 - -delta_H -30.5348 kJ/mol # Calculated enthalpy of reaction Smithsonite -# Enthalpy of formation: -194.26 kcal/mol - -analytic -1.6452e+002 -5.0231e-002 5.5925e+003 6.5139e+001 8.7314e+001 -# -Range: 0-300 - -Sn - Sn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Sn++ - log_k 47.8615 - -delta_H -288.558 kJ/mol # Calculated enthalpy of reaction Sn -# Enthalpy of formation: 0 kcal/mol - -analytic -1.3075e+002 -3.3807e-002 1.9548e+004 5.0382e+001 -1.3868e+005 -# -Range: 0-300 - -Sn(OH)2 - Sn(OH)2 +2.0000 H+ = + 1.0000 Sn++ + 2.0000 H2O - log_k 1.8400 - -delta_H -19.6891 kJ/mol # Calculated enthalpy of reaction Sn(OH)2 -# Enthalpy of formation: -560.774 kJ/mol - -analytic -6.1677e+001 -5.3258e-003 3.3656e+003 2.1748e+001 5.7174e+001 -# -Range: 0-200 - -Sn(SO4)2 - Sn(SO4)2 = + 1.0000 Sn++++ + 2.0000 SO4-- - log_k 16.0365 - -delta_H -159.707 kJ/mol # Calculated enthalpy of reaction Sn(SO4)2 -# Enthalpy of formation: -389.4 kcal/mol - -analytic 1.7787e+001 -5.1758e-002 3.7671e+003 4.1861e-001 6.3965e+001 -# -Range: 0-200 - -Sn3S4 - Sn3S4 +4.0000 H+ = + 1.0000 Sn++++ + 2.0000 Sn++ + 4.0000 HS- - log_k -61.9790 - -delta_H 318.524 kJ/mol # Calculated enthalpy of reaction Sn3S4 -# Enthalpy of formation: -88.5 kcal/mol - -analytic -8.1325e+001 -7.4589e-002 -1.7953e+004 4.1138e+001 -3.0484e+002 -# -Range: 0-200 - -SnBr2 - SnBr2 = + 1.0000 Sn++ + 2.0000 Br- - log_k -1.4369 - -delta_H 8.24248 kJ/mol # Calculated enthalpy of reaction SnBr2 -# Enthalpy of formation: -62.15 kcal/mol - -analytic 2.5384e+001 -1.7350e-002 -2.6653e+003 -5.1400e+000 -4.5269e+001 -# -Range: 0-200 - -SnBr4 - SnBr4 = + 1.0000 Sn++++ + 4.0000 Br- - log_k 11.1272 - -delta_H -78.3763 kJ/mol # Calculated enthalpy of reaction SnBr4 -# Enthalpy of formation: -377.391 kJ/mol - -analytic 1.3516e+001 -5.5193e-002 -8.1888e+001 5.7935e+000 -1.3940e+000 -# -Range: 0-200 - -SnCl2 - SnCl2 = + 1.0000 Sn++ + 2.0000 Cl- - log_k 0.3225 - -delta_H -11.9913 kJ/mol # Calculated enthalpy of reaction SnCl2 -# Enthalpy of formation: -79.1 kcal/mol - -analytic 7.9717e+000 -2.1475e-002 -1.1676e+003 1.0749e+000 -1.9829e+001 -# -Range: 0-200 - -SnSO4 - SnSO4 = + 1.0000 SO4-- + 1.0000 Sn++ - log_k -23.9293 - -delta_H 96.232 kJ/mol # Calculated enthalpy of reaction SnSO4 -# Enthalpy of formation: -242.5 kcal/mol - -analytic 3.0046e+001 -1.4238e-002 -7.5915e+003 -9.8122e+000 -1.2892e+002 -# -Range: 0-200 - -SnSe - SnSe = + 1.0000 Se-- + 1.0000 Sn++ - log_k -32.9506 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnSe -# Enthalpy of formation: -21.2 kcal/mol - -analytic 4.2342e+000 9.5462e-004 -8.0009e+003 -4.2997e+000 -1.3587e+002 -# -Range: 0-200 - -SnSe2 - SnSe2 = + 1.0000 Sn++++ + 2.0000 Se-- - log_k -66.6570 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnSe2 -# Enthalpy of formation: -29.8 kcal/mol - -analytic -3.6819e+001 -2.0966e-002 -1.5197e+004 1.1070e+001 -2.5806e+002 -# -Range: 0-200 - -Soddyite - (UO2)2SiO4:2H2O +4.0000 H+ = + 1.0000 SiO2 + 2.0000 UO2++ + 4.0000 H2O - log_k 0.3920 - -delta_H 0 # Not possible to calculate enthalpy of reaction Soddyite -# Enthalpy of formation: 0 kcal/mol - -Sphaerocobaltite - CoCO3 +1.0000 H+ = + 1.0000 Co++ + 1.0000 HCO3- - log_k -0.2331 - -delta_H -30.7064 kJ/mol # Calculated enthalpy of reaction Sphaerocobaltite -# Enthalpy of formation: -171.459 kcal/mol - -analytic -1.5709e+002 -4.8957e-002 5.3158e+003 6.2075e+001 8.2995e+001 -# -Range: 0-300 - -Sphalerite - ZnS +1.0000 H+ = + 1.0000 HS- + 1.0000 Zn++ - log_k -11.4400 - -delta_H 35.5222 kJ/mol # Calculated enthalpy of reaction Sphalerite -# Enthalpy of formation: -49 kcal/mol - -analytic -1.5497e+002 -4.8953e-002 1.7850e+003 6.1472e+001 2.7899e+001 -# -Range: 0-300 - -Spinel - Al2MgO4 +8.0000 H+ = + 1.0000 Mg++ + 2.0000 Al+++ + 4.0000 H2O - log_k 37.6295 - -delta_H -398.108 kJ/mol # Calculated enthalpy of reaction Spinel -# Enthalpy of formation: -546.847 kcal/mol - -analytic -3.3895e+002 -8.3595e-002 2.9251e+004 1.2260e+002 4.5654e+002 -# -Range: 0-300 - -Spinel-Co - Co3O4 +8.0000 H+ = + 1.0000 Co++ + 2.0000 Co+++ + 4.0000 H2O - log_k -6.4852 - -delta_H -126.415 kJ/mol # Calculated enthalpy of reaction Spinel-Co -# Enthalpy of formation: -891 kJ/mol - -analytic -3.2239e+002 -8.0782e-002 1.4635e+004 1.1755e+002 2.2846e+002 -# -Range: 0-300 - -Spodumene - LiAlSi2O6 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Li+ + 2.0000 H2O + 2.0000 SiO2 - log_k 6.9972 - -delta_H -89.1817 kJ/mol # Calculated enthalpy of reaction Spodumene -# Enthalpy of formation: -3054.75 kJ/mol - -analytic -9.8111e+000 2.1191e-003 9.6920e+003 -3.0484e+000 -7.8822e+005 -# -Range: 0-300 - -Sr - Sr +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Sr++ - log_k 141.7816 - -delta_H -830.679 kJ/mol # Calculated enthalpy of reaction Sr -# Enthalpy of formation: 0 kJ/mol - -analytic -1.6271e+002 -3.1212e-002 5.1520e+004 5.9178e+001 -4.8390e+005 -# -Range: 0-300 - -Sr(NO3)2 - Sr(NO3)2 = + 1.0000 Sr++ + 2.0000 NO3- - log_k 1.1493 - -delta_H 13.7818 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2 -# Enthalpy of formation: -978.311 kJ/mol - -analytic 2.8914e+000 -1.2487e-002 -1.4872e+003 2.8124e+000 -2.5256e+001 -# -Range: 0-200 - -Sr(NO3)2:4H2O - Sr(NO3)2:4H2O = + 1.0000 Sr++ + 2.0000 NO3- + 4.0000 H2O - log_k 0.6976 - -delta_H 47.9045 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2:4H2O -# Enthalpy of formation: -2155.79 kJ/mol - -analytic -8.4518e+001 -9.1155e-003 1.0856e+003 3.4061e+001 1.8464e+001 -# -Range: 0-200 - -Sr(OH)2 - Sr(OH)2 +2.0000 H+ = + 1.0000 Sr++ + 2.0000 H2O - log_k 27.5229 - -delta_H -153.692 kJ/mol # Calculated enthalpy of reaction Sr(OH)2 -# Enthalpy of formation: -968.892 kJ/mol - -analytic -5.1871e+001 -2.9123e-003 1.0175e+004 1.8643e+001 1.7280e+002 -# -Range: 0-200 - -Sr2SiO4 - Sr2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Sr++ - log_k 42.8076 - -delta_H -244.583 kJ/mol # Calculated enthalpy of reaction Sr2SiO4 -# Enthalpy of formation: -2306.61 kJ/mol - -analytic 3.0319e+001 2.0204e-003 1.2729e+004 -1.1584e+001 -1.9480e+005 -# -Range: 0-300 - -Sr3(AsO4)2 - Sr3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Sr++ - log_k 20.6256 - -delta_H -152.354 kJ/mol # Calculated enthalpy of reaction Sr3(AsO4)2 -# Enthalpy of formation: -3319.49 kJ/mol - -analytic -8.4749e+001 -2.9367e-002 9.5849e+003 3.3126e+001 1.6279e+002 -# -Range: 0-200 - -SrBr2 - SrBr2 = + 1.0000 Sr++ + 2.0000 Br- - log_k 13.1128 - -delta_H -75.106 kJ/mol # Calculated enthalpy of reaction SrBr2 -# Enthalpy of formation: -718.808 kJ/mol - -analytic -1.8512e+002 -7.2423e-002 7.6861e+003 7.8401e+001 1.1999e+002 -# -Range: 0-300 - -SrBr2:6H2O - SrBr2:6H2O = + 1.0000 Sr++ + 2.0000 Br- + 6.0000 H2O - log_k 3.6678 - -delta_H 23.367 kJ/mol # Calculated enthalpy of reaction SrBr2:6H2O -# Enthalpy of formation: -2532.31 kJ/mol - -analytic -2.2470e+002 -6.7920e-002 4.9432e+003 9.3758e+001 7.7200e+001 -# -Range: 0-300 - -SrBr2:H2O - SrBr2:H2O = + 1.0000 H2O + 1.0000 Sr++ + 2.0000 Br- - log_k 9.6057 - -delta_H -47.5853 kJ/mol # Calculated enthalpy of reaction SrBr2:H2O -# Enthalpy of formation: -1032.17 kJ/mol - -analytic -1.9103e+002 -7.1402e-002 6.6358e+003 8.0673e+001 1.0360e+002 -# -Range: 0-300 - -SrCl2 - SrCl2 = + 1.0000 Sr++ + 2.0000 Cl- - log_k 7.9389 - -delta_H -55.0906 kJ/mol # Calculated enthalpy of reaction SrCl2 -# Enthalpy of formation: -829.976 kJ/mol - -analytic -2.0097e+002 -7.6193e-002 7.0396e+003 8.4050e+001 1.0991e+002 -# -Range: 0-300 - -SrCl2:2H2O - SrCl2:2H2O = + 1.0000 Sr++ + 2.0000 Cl- + 2.0000 H2O - log_k 3.3248 - -delta_H -17.7313 kJ/mol # Calculated enthalpy of reaction SrCl2:2H2O -# Enthalpy of formation: -1439.01 kJ/mol - -analytic -2.1551e+002 -7.4349e-002 5.9400e+003 8.9330e+001 9.2752e+001 -# -Range: 0-300 - -SrCl2:6H2O - SrCl2:6H2O = + 1.0000 Sr++ + 2.0000 Cl- + 6.0000 H2O - log_k 1.5038 - -delta_H 24.6964 kJ/mol # Calculated enthalpy of reaction SrCl2:6H2O -# Enthalpy of formation: -2624.79 kJ/mol - -analytic -1.3225e+002 -1.8260e-002 3.7077e+003 5.1224e+001 6.3008e+001 -# -Range: 0-200 - -SrCl2:H2O - SrCl2:H2O = + 1.0000 H2O + 1.0000 Sr++ + 2.0000 Cl- - log_k 4.7822 - -delta_H -33.223 kJ/mol # Calculated enthalpy of reaction SrCl2:H2O -# Enthalpy of formation: -1137.68 kJ/mol - -analytic -2.1825e+002 -7.7851e-002 6.5957e+003 9.0555e+001 1.0298e+002 -# -Range: 0-300 - -SrCrO4 - SrCrO4 = + 1.0000 CrO4-- + 1.0000 Sr++ - log_k -3.8849 - -delta_H -1.73636 kJ/mol # Calculated enthalpy of reaction SrCrO4 -# Enthalpy of formation: -341.855 kcal/mol - -analytic 2.3424e+001 -1.5589e-002 -2.1393e+003 -6.2628e+000 -3.6337e+001 -# -Range: 0-200 - -SrF2 - SrF2 = + 1.0000 Sr++ + 2.0000 F- - log_k -8.5400 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrF2 -# Enthalpy of formation: 0 kcal/mol - -SrHPO4 - SrHPO4 = + 1.0000 HPO4-- + 1.0000 Sr++ - log_k -6.2416 - -delta_H -19.7942 kJ/mol # Calculated enthalpy of reaction SrHPO4 -# Enthalpy of formation: -1823.19 kJ/mol - -analytic 5.4057e+000 -1.8533e-002 -8.2021e+002 -1.3667e+000 -1.3930e+001 -# -Range: 0-200 - -SrI2 - SrI2 = + 1.0000 Sr++ + 2.0000 I- - log_k 19.2678 - -delta_H -103.218 kJ/mol # Calculated enthalpy of reaction SrI2 -# Enthalpy of formation: -561.494 kJ/mol - -analytic -1.8168e+002 -7.2083e-002 9.0759e+003 7.7577e+001 1.4167e+002 -# -Range: 0-300 - -SrO - SrO +2.0000 H+ = + 1.0000 H2O + 1.0000 Sr++ - log_k 41.8916 - -delta_H -243.875 kJ/mol # Calculated enthalpy of reaction SrO -# Enthalpy of formation: -592.871 kJ/mol - -analytic -5.8463e+001 -1.4240e-002 1.4417e+004 2.2725e+001 2.2499e+002 -# -Range: 0-300 - -SrS - SrS +1.0000 H+ = + 1.0000 HS- + 1.0000 Sr++ - log_k 14.7284 - -delta_H -93.3857 kJ/mol # Calculated enthalpy of reaction SrS -# Enthalpy of formation: -473.63 kJ/mol - -analytic -1.3048e+002 -4.4837e-002 7.8429e+003 5.3442e+001 1.2242e+002 -# -Range: 0-300 - -SrSeO4 - SrSeO4 = + 1.0000 SeO4-- + 1.0000 Sr++ - log_k -4.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrSeO4 -# Enthalpy of formation: 0 kcal/mol - -SrSiO3 - SrSiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 SiO2 + 1.0000 Sr++ - log_k 14.8438 - -delta_H -79.6112 kJ/mol # Calculated enthalpy of reaction SrSiO3 -# Enthalpy of formation: -1634.83 kJ/mol - -analytic 2.2592e+001 6.0821e-003 5.9982e+003 -1.0213e+001 -3.9529e+005 -# -Range: 0-300 - -SrUO4(alpha) - SrUO4 +4.0000 H+ = + 1.0000 Sr++ + 1.0000 UO2++ + 2.0000 H2O - log_k 19.1650 - -delta_H -151.984 kJ/mol # Calculated enthalpy of reaction SrUO4(alpha) -# Enthalpy of formation: -1989.6 kJ/mol - -analytic -7.4169e+001 -1.6686e-002 9.8721e+003 2.6345e+001 1.5407e+002 -# -Range: 0-300 - -SrZrO3 - SrZrO3 +4.0000 H+ = + 1.0000 H2O + 1.0000 Sr++ + 1.0000 Zr(OH)2++ - log_k -131.4664 - -delta_H 706.983 kJ/mol # Calculated enthalpy of reaction SrZrO3 -# Enthalpy of formation: -629.677 kcal/mol - -analytic -5.8512e+001 -9.5738e-003 -3.5254e+004 1.9459e+001 -5.9865e+002 -# -Range: 0-200 - -Starkeyite - MgSO4:4H2O = + 1.0000 Mg++ + 1.0000 SO4-- + 4.0000 H2O - log_k -0.9999 - -delta_H 0 # Not possible to calculate enthalpy of reaction Starkeyite -# Enthalpy of formation: 0 kcal/mol - -Stibnite - Sb2S3 +6.0000 H2O = + 2.0000 Sb(OH)3 + 3.0000 H+ + 3.0000 HS- - log_k -53.1100 - -delta_H 0 # Not possible to calculate enthalpy of reaction Stibnite -# Enthalpy of formation: 0 kcal/mol - -analytic 2.5223e+001 -5.9186e-002 -2.0860e+004 3.6892e+000 -3.2551e+002 -# -Range: 0-300 - -Stilbite - Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O +8.7200 H+ = + 0.0060 K+ + 0.1360 Na+ + 1.0190 Ca++ + 2.1800 Al+++ + 6.8200 SiO2 + 11.6900 H2O - log_k 1.0545 - -delta_H -83.0019 kJ/mol # Calculated enthalpy of reaction Stilbite -# Enthalpy of formation: -11005.7 kJ/mol - -analytic -2.4483e+001 3.0987e-002 2.8013e+004 -1.5802e+001 -3.4491e+006 -# -Range: 0-300 - -Stilleite - ZnSe = + 1.0000 Se-- + 1.0000 Zn++ - log_k -23.9693 - -delta_H 0 # Not possible to calculate enthalpy of reaction Stilleite -# Enthalpy of formation: -37.97 kcal/mol - -analytic -6.1948e+001 -1.7004e-002 -2.4498e+003 2.0712e+001 -3.8209e+001 -# -Range: 0-300 - -Strengite - FePO4:2H2O +1.0000 H+ = + 1.0000 Fe+++ + 1.0000 HPO4-- + 2.0000 H2O - log_k -11.3429 - -delta_H -37.107 kJ/mol # Calculated enthalpy of reaction Strengite -# Enthalpy of formation: -1876.23 kJ/mol - -analytic -2.7752e+002 -9.4014e-002 7.6862e+003 1.0846e+002 1.2002e+002 -# -Range: 0-300 - -Strontianite - SrCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Sr++ - log_k -0.3137 - -delta_H -8.23411 kJ/mol # Calculated enthalpy of reaction Strontianite -# Enthalpy of formation: -294.6 kcal/mol - -analytic -1.3577e+002 -4.4884e-002 3.5729e+003 5.5296e+001 5.5791e+001 -# -Range: 0-300 - -Sulfur from J.Thom - S + H2O = 0.5H+ + 0.25SO4-- + 0.75H2S - log_k -5.20733 - -analytic -7.22926e1 -1.87320e-2 7.37125e2 2.83697e1 -1.00039e2 - -Sylvite - KCl = + 1.0000 Cl- + 1.0000 K+ - log_k 0.8459 - -delta_H 17.4347 kJ/mol # Calculated enthalpy of reaction Sylvite -# Enthalpy of formation: -104.37 kcal/mol - -analytic -8.1204e+001 -3.3074e-002 8.2819e+002 3.6014e+001 1.2947e+001 -# -Range: 0-300 - -Syngenite - K2Ca(SO4)2:H2O = + 1.0000 Ca++ + 1.0000 H2O + 2.0000 K+ + 2.0000 SO4-- - log_k -7.6001 - -delta_H 0 # Not possible to calculate enthalpy of reaction Syngenite -# Enthalpy of formation: 0 kcal/mol - -Tachyhydrite - Mg2CaCl6:12H2O = + 1.0000 Ca++ + 2.0000 Mg++ + 6.0000 Cl- + 12.0000 H2O - log_k 17.1439 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tachyhydrite -# Enthalpy of formation: 0 kcal/mol - -Talc - Mg3Si4O10(OH)2 +6.0000 H+ = + 3.0000 Mg++ + 4.0000 H2O + 4.0000 SiO2 - log_k 21.1383 - -delta_H -148.737 kJ/mol # Calculated enthalpy of reaction Talc -# Enthalpy of formation: -1410.92 kcal/mol - -analytic 1.1164e+001 2.4724e-002 1.9810e+004 -1.7568e+001 -1.8241e+006 -# -Range: 0-300 - -Tarapacaite - K2CrO4 = + 1.0000 CrO4-- + 2.0000 K+ - log_k -0.4037 - -delta_H 17.8238 kJ/mol # Calculated enthalpy of reaction Tarapacaite -# Enthalpy of formation: -335.4 kcal/mol - -analytic 2.7953e+001 -1.0863e-002 -2.7589e+003 -6.4154e+000 -4.6859e+001 -# -Range: 0-200 - -Tb - Tb +3.0000 H+ +0.7500 O2 = + 1.0000 Tb+++ + 1.5000 H2O - log_k 181.4170 - -delta_H -1117.97 kJ/mol # Calculated enthalpy of reaction Tb -# Enthalpy of formation: 0 kJ/mol - -analytic -5.2354e+001 -2.6920e-002 5.8391e+004 1.8555e+001 9.1115e+002 -# -Range: 0-300 - -Tb(OH)3 - Tb(OH)3 +3.0000 H+ = + 1.0000 Tb+++ + 3.0000 H2O - log_k 15.6852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3 -# Enthalpy of formation: 0 kcal/mol - -Tb(OH)3(am) - Tb(OH)3 +3.0000 H+ = + 1.0000 Tb+++ + 3.0000 H2O - log_k 18.7852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3(am) -# Enthalpy of formation: 0 kcal/mol - -Tb2(CO3)3 - Tb2(CO3)3 +3.0000 H+ = + 2.0000 Tb+++ + 3.0000 HCO3- - log_k -3.2136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb2(CO3)3 -# Enthalpy of formation: 0 kcal/mol - -Tb2O3 - Tb2O3 +6.0000 H+ = + 2.0000 Tb+++ + 3.0000 H2O - log_k 47.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb2O3 -# Enthalpy of formation: 0 kcal/mol - -TbF3:.5H2O - TbF3:.5H2O = + 0.5000 H2O + 1.0000 Tb+++ + 3.0000 F- - log_k -16.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction TbF3:.5H2O -# Enthalpy of formation: 0 kcal/mol - -TbPO4:10H2O - TbPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Tb+++ + 10.0000 H2O - log_k -11.9782 - -delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4:10H2O -# Enthalpy of formation: 0 kcal/mol - -Tc - Tc +1.7500 O2 +0.5000 H2O = + 1.0000 H+ + 1.0000 TcO4- - log_k 93.5811 - -delta_H -552.116 kJ/mol # Calculated enthalpy of reaction Tc -# Enthalpy of formation: 0 kJ/mol - -analytic 2.2670e+001 -1.2050e-002 3.0174e+004 -8.4053e+000 -5.2577e+005 -# -Range: 0-300 - -Tc(OH)2 - Tc(OH)2 +3.0000 H+ +0.2500 O2 = + 1.0000 Tc+++ + 2.5000 H2O - log_k 5.2714 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)2 -# Enthalpy of formation: 0 kcal/mol - -Tc(OH)3 - Tc(OH)3 +3.0000 H+ = + 1.0000 Tc+++ + 3.0000 H2O - log_k -9.2425 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)3 -# Enthalpy of formation: 0 kcal/mol - -Tc2O7 - Tc2O7 +1.0000 H2O = + 2.0000 H+ + 2.0000 TcO4- - log_k 13.1077 - -delta_H -26.5357 kJ/mol # Calculated enthalpy of reaction Tc2O7 -# Enthalpy of formation: -1120.16 kJ/mol - -analytic 8.7535e+001 1.5366e-002 -1.1919e+003 -3.0317e+001 -2.0271e+001 -# -Range: 0-200 - -Tc2S7 - Tc2S7 +8.0000 H2O = + 2.0000 TcO4- + 7.0000 HS- + 9.0000 H+ - log_k -230.2410 - -delta_H 1356.41 kJ/mol # Calculated enthalpy of reaction Tc2S7 -# Enthalpy of formation: -615 kJ/mol - -analytic 2.4560e+002 -4.3355e-002 -8.4192e+004 -7.2967e+001 -1.4298e+003 -# -Range: 0-200 - -Tc3O4 - Tc3O4 +9.0000 H+ +0.2500 O2 = + 3.0000 Tc+++ + 4.5000 H2O - log_k -19.2271 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tc3O4 -# Enthalpy of formation: 0 kcal/mol - -Tc4O7 - Tc4O7 +10.0000 H+ = + 2.0000 Tc+++ + 2.0000 TcO++ + 5.0000 H2O - log_k -26.0149 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tc4O7 -# Enthalpy of formation: 0 kcal/mol - -TcO2:2H2O(am) - TcO2:2H2O +2.0000 H+ = + 1.0000 TcO++ + 3.0000 H2O - log_k -4.2319 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcO2:2H2O(am) -# Enthalpy of formation: 0 kcal/mol - -TcO3 - TcO3 +1.0000 H2O = + 1.0000 TcO4-- + 2.0000 H+ - log_k -23.1483 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcO3 -# Enthalpy of formation: -540 kJ/mol - -TcOH - TcOH +3.0000 H+ +0.5000 O2 = + 1.0000 Tc+++ + 2.0000 H2O - log_k 24.9009 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcOH -# Enthalpy of formation: 0 kcal/mol - -TcS2 - TcS2 +1.0000 H2O = + 1.0000 TcO++ + 2.0000 HS- - log_k -65.9742 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcS2 -# Enthalpy of formation: -224 kJ/mol - -TcS3 - TcS3 +4.0000 H2O = + 1.0000 TcO4-- + 3.0000 HS- + 5.0000 H+ - log_k -119.5008 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcS3 -# Enthalpy of formation: -276 kJ/mol - -Tenorite - CuO +2.0000 H+ = + 1.0000 Cu++ + 1.0000 H2O - log_k 7.6560 - -delta_H -64.5047 kJ/mol # Calculated enthalpy of reaction Tenorite -# Enthalpy of formation: -37.2 kcal/mol - -analytic -8.9899e+001 -1.8886e-002 6.0346e+003 3.3517e+001 9.4191e+001 -# -Range: 0-300 - -Tephroite - Mn2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Mn++ - log_k 23.0781 - -delta_H -160.1 kJ/mol # Calculated enthalpy of reaction Tephroite -# Enthalpy of formation: -1730.47 kJ/mol - -analytic -3.2440e+001 -1.1023e-002 8.8910e+003 1.1691e+001 1.3875e+002 -# -Range: 0-300 - -Th - Th +4.0000 H+ +1.0000 O2 = + 1.0000 Th++++ + 2.0000 H2O - log_k 209.6028 - -delta_H -1328.56 kJ/mol # Calculated enthalpy of reaction Th -# Enthalpy of formation: 0 kJ/mol - -analytic -2.8256e+001 -1.1963e-002 6.8870e+004 4.2068e+000 1.0747e+003 -# -Range: 0-300 - -Th(NO3)4:5H2O - Th(NO3)4:5H2O = + 1.0000 Th++++ + 4.0000 NO3- + 5.0000 H2O - log_k 1.7789 - -delta_H -18.1066 kJ/mol # Calculated enthalpy of reaction Th(NO3)4:5H2O -# Enthalpy of formation: -3007.35 kJ/mol - -analytic -1.2480e+002 -2.0405e-002 5.1601e+003 4.6613e+001 8.7669e+001 -# -Range: 0-200 - -Th(OH)4 - Th(OH)4 +4.0000 H+ = + 1.0000 Th++++ + 4.0000 H2O - log_k 9.6543 - -delta_H -140.336 kJ/mol # Calculated enthalpy of reaction Th(OH)4 -# Enthalpy of formation: -423.527 kcal/mol - -analytic -1.4031e+002 -9.2493e-003 1.2345e+004 4.4990e+001 2.0968e+002 -# -Range: 0-200 - -Th(SO4)2 - Th(SO4)2 = + 1.0000 Th++++ + 2.0000 SO4-- - log_k -20.3006 - -delta_H -46.1064 kJ/mol # Calculated enthalpy of reaction Th(SO4)2 -# Enthalpy of formation: -2542.12 kJ/mol - -analytic -8.4525e+000 -3.5442e-002 0.0000e+000 0.0000e+000 -1.1540e+005 -# -Range: 0-200 - -Th2S3 - Th2S3 +5.0000 H+ +0.5000 O2 = + 1.0000 H2O + 2.0000 Th++++ + 3.0000 HS- - log_k 95.2290 - -delta_H -783.243 kJ/mol # Calculated enthalpy of reaction Th2S3 -# Enthalpy of formation: -1082.89 kJ/mol - -analytic -3.2969e+002 -1.1090e-001 4.6877e+004 1.2152e+002 7.3157e+002 -# -Range: 0-300 - -Th2Se3 - Th2Se3 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 2.0000 Th++++ + 3.0000 Se-- - log_k 59.1655 - -delta_H 0 # Not possible to calculate enthalpy of reaction Th2Se3 -# Enthalpy of formation: -224 kcal/mol - -analytic -1.0083e+001 6.0240e-003 3.4039e+004 -1.8884e+001 5.7804e+002 -# -Range: 0-200 - -Th7S12 - Th7S12 +16.0000 H+ +1.0000 O2 = + 2.0000 H2O + 7.0000 Th++++ + 12.0000 HS- - log_k 204.0740 - -delta_H -1999.4 kJ/mol # Calculated enthalpy of reaction Th7S12 -# Enthalpy of formation: -4136.58 kJ/mol - -analytic -2.1309e+002 -1.4149e-001 9.8550e+004 5.2042e+001 1.6736e+003 -# -Range: 0-200 - -ThBr4 - ThBr4 = + 1.0000 Th++++ + 4.0000 Br- - log_k 34.0803 - -delta_H -290.23 kJ/mol # Calculated enthalpy of reaction ThBr4 -# Enthalpy of formation: -964.803 kJ/mol - -analytic 2.9902e+001 -3.3109e-002 1.0988e+004 -9.2209e+000 1.8657e+002 -# -Range: 0-200 - -ThCl4 - ThCl4 = + 1.0000 Th++++ + 4.0000 Cl- - log_k 23.8491 - -delta_H -251.094 kJ/mol # Calculated enthalpy of reaction ThCl4 -# Enthalpy of formation: -283.519 kcal/mol - -analytic -5.9340e+000 -4.1640e-002 9.8623e+003 3.6804e+000 1.6748e+002 -# -Range: 0-200 - -ThF4 - ThF4 = + 1.0000 Th++++ + 4.0000 F- - log_k -29.9946 - -delta_H -12.6733 kJ/mol # Calculated enthalpy of reaction ThF4 -# Enthalpy of formation: -501.371 kcal/mol - -analytic -4.2622e+002 -1.4222e-001 9.4201e+003 1.6446e+002 1.4712e+002 -# -Range: 0-300 - -ThF4:2.5H2O - ThF4:2.5H2O = + 1.0000 Th++++ + 2.5000 H2O + 4.0000 F- - log_k -31.8568 - -delta_H 22.6696 kJ/mol # Calculated enthalpy of reaction ThF4:2.5H2O -# Enthalpy of formation: -2847.68 kJ/mol - -analytic -1.1284e+002 -4.5422e-002 -2.5781e+002 3.8547e+001 -4.3396e+000 -# -Range: 0-200 - -ThI4 - ThI4 = + 1.0000 Th++++ + 4.0000 I- - log_k 45.1997 - -delta_H -332.818 kJ/mol # Calculated enthalpy of reaction ThI4 -# Enthalpy of formation: -663.811 kJ/mol - -analytic 1.4224e+000 -4.0379e-002 1.4193e+004 3.3137e+000 2.4102e+002 -# -Range: 0-200 - -ThS - ThS +3.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 HS- + 1.0000 Th++++ - log_k 96.0395 - -delta_H -669.906 kJ/mol # Calculated enthalpy of reaction ThS -# Enthalpy of formation: -394.993 kJ/mol - -analytic -1.3919e+001 -1.2372e-002 3.3883e+004 0.0000e+000 0.0000e+000 -# -Range: 0-200 - -ThS2 - ThS2 +2.0000 H+ = + 1.0000 Th++++ + 2.0000 HS- - log_k 10.7872 - -delta_H -175.369 kJ/mol # Calculated enthalpy of reaction ThS2 -# Enthalpy of formation: -625.867 kJ/mol - -analytic -3.7691e+001 -2.3714e-002 8.4673e+003 1.0970e+001 1.4380e+002 -# -Range: 0-200 - -Thenardite - Na2SO4 = + 1.0000 SO4-- + 2.0000 Na+ - log_k -0.3091 - -delta_H -2.33394 kJ/mol # Calculated enthalpy of reaction Thenardite -# Enthalpy of formation: -1387.87 kJ/mol - -analytic -2.1202e+002 -7.1613e-002 5.1083e+003 8.7244e+001 7.9773e+001 -# -Range: 0-300 - -Thermonatrite - Na2CO3:H2O +1.0000 H+ = + 1.0000 H2O + 1.0000 HCO3- + 2.0000 Na+ - log_k 10.9623 - -delta_H -27.5869 kJ/mol # Calculated enthalpy of reaction Thermonatrite -# Enthalpy of formation: -1428.78 kJ/mol - -analytic -1.4030e+002 -3.5263e-002 5.7840e+003 5.7528e+001 9.0295e+001 -# -Range: 0-300 - -Thorianite - ThO2 +4.0000 H+ = + 1.0000 Th++++ + 2.0000 H2O - log_k 1.8624 - -delta_H -114.296 kJ/mol # Calculated enthalpy of reaction Thorianite -# Enthalpy of formation: -1226.4 kJ/mol - -analytic -1.4249e+001 -2.4645e-003 4.3110e+003 -1.6605e-002 2.1598e+005 -# -Range: 0-300 - -Ti - Ti +2.0000 H2O +1.0000 O2 = + 1.0000 Ti(OH)4 - log_k 149.2978 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ti -# Enthalpy of formation: 0 kJ/mol - -Ti2O3 - Ti2O3 +4.0000 H2O +0.5000 O2 = + 2.0000 Ti(OH)4 - log_k 42.9866 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ti2O3 -# Enthalpy of formation: -1520.78 kJ/mol - -Ti3O5 - Ti3O5 +6.0000 H2O +0.5000 O2 = + 3.0000 Ti(OH)4 - log_k 34.6557 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ti3O5 -# Enthalpy of formation: -2459.24 kJ/mol - -TiB2 - TiB2 +5.0000 H2O +2.5000 O2 = + 1.0000 Ti(OH)4 + 2.0000 B(OH)3 - log_k 312.4194 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiB2 -# Enthalpy of formation: -323.883 kJ/mol - -TiBr3 - TiBr3 +3.5000 H2O +0.2500 O2 = + 1.0000 Ti(OH)4 + 3.0000 Br- + 3.0000 H+ - log_k 47.7190 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr3 -# Enthalpy of formation: -548.378 kJ/mol - -TiBr4 - TiBr4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 Br- + 4.0000 H+ - log_k 32.9379 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4 -# Enthalpy of formation: -616.822 kJ/mol - -TiC - TiC +3.0000 H2O +2.0000 O2 = + 1.0000 H+ + 1.0000 HCO3- + 1.0000 Ti(OH)4 - log_k 181.8139 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiC -# Enthalpy of formation: -184.346 kJ/mol - -TiCl2 - TiCl2 +3.0000 H2O +0.5000 O2 = + 1.0000 Ti(OH)4 + 2.0000 Cl- + 2.0000 H+ - log_k 70.9386 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl2 -# Enthalpy of formation: -514.012 kJ/mol - -TiCl3 - TiCl3 +3.5000 H2O +0.2500 O2 = + 1.0000 Ti(OH)4 + 3.0000 Cl- + 3.0000 H+ - log_k 39.3099 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl3 -# Enthalpy of formation: -720.775 kJ/mol - -TiF4(am) - TiF4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 F- + 4.0000 H+ - log_k -12.4409 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiF4(am) -# Enthalpy of formation: -1649.44 kJ/mol - -TiI4 - TiI4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 H+ + 4.0000 I- - log_k 34.5968 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiI4 -# Enthalpy of formation: -375.555 kJ/mol - -TiN - TiN +3.5000 H2O +0.2500 O2 = + 1.0000 NH3 + 1.0000 Ti(OH)4 - log_k 35.2344 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiN -# Enthalpy of formation: -338.304 kJ/mol - -TiO(alpha) - TiO +2.0000 H2O +0.5000 O2 = + 1.0000 Ti(OH)4 - log_k 61.1282 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiO(alpha) -# Enthalpy of formation: -519.835 kJ/mol - -Tiemannite - HgSe = + 1.0000 Hg++ + 1.0000 Se-- - log_k -58.2188 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tiemannite -# Enthalpy of formation: -10.4 kcal/mol - -analytic -5.7618e+001 -1.3891e-002 -1.3223e+004 1.9351e+001 -2.0632e+002 -# -Range: 0-300 - -Titanite - CaTiSiO5 +2.0000 H+ +1.0000 H2O = + 1.0000 Ca++ + 1.0000 SiO2 + 1.0000 Ti(OH)4 - log_k 719.5839 - -delta_H 0 # Not possible to calculate enthalpy of reaction Titanite -# Enthalpy of formation: 0 kcal/mol - -Tl - Tl +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Tl+ - log_k 27.1743 - -delta_H -134.53 kJ/mol # Calculated enthalpy of reaction Tl -# Enthalpy of formation: 0 kJ/mol - -analytic -3.7066e+001 -7.8341e-003 9.4594e+003 1.4896e+001 -1.7904e+005 -# -Range: 0-300 - -Tm - Tm +3.0000 H+ +0.7500 O2 = + 1.0000 Tm+++ + 1.5000 H2O - log_k 181.7102 - -delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Tm -# Enthalpy of formation: 0 kJ/mol - -analytic -6.7440e+001 -2.8476e-002 5.9332e+004 2.3715e+001 -5.9611e+003 -# -Range: 0-300 - -Tm(OH)3 - Tm(OH)3 +3.0000 H+ = + 1.0000 Tm+++ + 3.0000 H2O - log_k 14.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3 -# Enthalpy of formation: 0 kcal/mol - -Tm(OH)3(am) - Tm(OH)3 +3.0000 H+ = + 1.0000 Tm+++ + 3.0000 H2O - log_k 17.2852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3(am) -# Enthalpy of formation: 0 kcal/mol - -Tm2(CO3)3 - Tm2(CO3)3 +3.0000 H+ = + 2.0000 Tm+++ + 3.0000 HCO3- - log_k -2.4136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm2(CO3)3 -# Enthalpy of formation: 0 kcal/mol - -Tm2O3 - Tm2O3 +6.0000 H+ = + 2.0000 Tm+++ + 3.0000 H2O - log_k 44.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm2O3 -# Enthalpy of formation: 0 kcal/mol - -TmF3:.5H2O - TmF3:.5H2O = + 0.5000 H2O + 1.0000 Tm+++ + 3.0000 F- - log_k -16.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction TmF3:.5H2O -# Enthalpy of formation: 0 kcal/mol - -TmPO4:10H2O - TmPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Tm+++ + 10.0000 H2O - log_k -11.8782 - -delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4:10H2O -# Enthalpy of formation: 0 kcal/mol - -Tobermorite-11A - Ca5Si6H11O22.5 +10.0000 H+ = + 5.0000 Ca++ + 6.0000 SiO2 + 10.5000 H2O - log_k 65.6121 - -delta_H -286.861 kJ/mol # Calculated enthalpy of reaction Tobermorite-11A -# Enthalpy of formation: -2556.42 kcal/mol - -analytic 7.9123e+001 3.9150e-002 2.9429e+004 -3.9191e+001 -2.4122e+006 -# -Range: 0-300 - -Tobermorite-14A - Ca5Si6H21O27.5 +10.0000 H+ = + 5.0000 Ca++ + 6.0000 SiO2 + 15.5000 H2O - log_k 63.8445 - -delta_H -230.959 kJ/mol # Calculated enthalpy of reaction Tobermorite-14A -# Enthalpy of formation: -2911.36 kcal/mol - -analytic -2.0789e+002 5.2472e-003 3.9698e+004 6.7797e+001 -2.7532e+006 -# -Range: 0-300 - -Tobermorite-9A - Ca5Si6H6O20 +10.0000 H+ = + 5.0000 Ca++ + 6.0000 SiO2 + 8.0000 H2O - log_k 69.0798 - -delta_H -329.557 kJ/mol # Calculated enthalpy of reaction Tobermorite-9A -# Enthalpy of formation: -2375.42 kcal/mol - -analytic -6.3384e+001 1.1722e-002 3.8954e+004 1.2268e+001 -2.8681e+006 -# -Range: 0-300 - -Todorokite - Mn7O12:3H2O +16.0000 H+ = + 1.0000 MnO4-- + 6.0000 Mn+++ + 11.0000 H2O - log_k -45.8241 - -delta_H 0 # Not possible to calculate enthalpy of reaction Todorokite -# Enthalpy of formation: 0 kcal/mol - -Torbernite - Cu(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Cu++ + 2.0000 HPO4-- + 2.0000 UO2++ - log_k -20.3225 - -delta_H -97.4022 kJ/mol # Calculated enthalpy of reaction Torbernite -# Enthalpy of formation: -1065.74 kcal/mol - -analytic -6.7128e+001 -4.5878e-002 3.5071e+003 1.9682e+001 5.9579e+001 -# -Range: 0-200 - -Tremolite - Ca2Mg5Si8O22(OH)2 +14.0000 H+ = + 2.0000 Ca++ + 5.0000 Mg++ + 8.0000 H2O + 8.0000 SiO2 - log_k 61.2367 - -delta_H -406.404 kJ/mol # Calculated enthalpy of reaction Tremolite -# Enthalpy of formation: -2944.04 kcal/mol - -analytic 8.5291e+001 4.6337e-002 3.9465e+004 -5.4414e+001 -3.1913e+006 -# -Range: 0-300 - -Trevorite - NiFe2O4 +8.0000 H+ = + 1.0000 Ni++ + 2.0000 Fe+++ + 4.0000 H2O - log_k 9.7876 - -delta_H -215.338 kJ/mol # Calculated enthalpy of reaction Trevorite -# Enthalpy of formation: -1081.15 kJ/mol - -analytic -1.4322e+002 -2.9429e-002 1.4518e+004 4.5698e+001 2.4658e+002 -# -Range: 0-200 - -Tridymite - SiO2 = + 1.0000 SiO2 - log_k -3.8278 - -delta_H 31.3664 kJ/mol # Calculated enthalpy of reaction Tridymite -# Enthalpy of formation: -909.065 kJ/mol - -analytic 3.1594e+002 6.9315e-002 -1.1358e+004 -1.2219e+002 -1.9299e+002 -# -Range: 0-200 - -Troilite - FeS +1.0000 H+ = + 1.0000 Fe++ + 1.0000 HS- - log_k -3.8184 - -delta_H -7.3296 kJ/mol # Calculated enthalpy of reaction Troilite -# Enthalpy of formation: -101.036 kJ/mol - -analytic -1.6146e+002 -5.3170e-002 4.0461e+003 6.4620e+001 6.3183e+001 -# -Range: 0-300 - -Trona-K - K2NaH(CO3)2:2H2O +1.0000 H+ = + 1.0000 Na+ + 2.0000 H2O + 2.0000 HCO3- + 2.0000 K+ - log_k 11.5891 - -delta_H 0 # Not possible to calculate enthalpy of reaction Trona-K -# Enthalpy of formation: 0 kcal/mol - -Tsumebite - Pb2Cu(PO4)(OH)3:3H2O +4.0000 H+ = + 1.0000 Cu++ + 1.0000 HPO4-- + 2.0000 Pb++ + 6.0000 H2O - log_k 2.5318 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tsumebite -# Enthalpy of formation: 0 kcal/mol - -Tyuyamunite - Ca(UO2)2(VO4)2 = + 1.0000 Ca++ + 2.0000 UO2++ + 2.0000 VO4--- - log_k -53.3757 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tyuyamunite -# Enthalpy of formation: -1164.52 kcal/mol - -U - U +2.0000 H+ +1.5000 O2 = + 1.0000 H2O + 1.0000 UO2++ - log_k 212.7800 - -delta_H -1286.64 kJ/mol # Calculated enthalpy of reaction U -# Enthalpy of formation: 0 kJ/mol - -analytic -2.4912e+002 -4.7104e-002 8.1115e+004 8.7008e+001 -1.0158e+006 -# -Range: 0-300 - -U(CO3)2 - U(CO3)2 +2.0000 H+ = + 1.0000 U++++ + 2.0000 HCO3- - log_k 7.5227 - -delta_H -170.691 kJ/mol # Calculated enthalpy of reaction U(CO3)2 -# Enthalpy of formation: -1800.38 kJ/mol - -analytic -8.5952e+001 -2.5086e-002 1.0177e+004 2.7002e+001 1.7285e+002 -# -Range: 0-200 - -U(HPO4)2:4H2O - U(HPO4)2:4H2O = + 1.0000 U++++ + 2.0000 HPO4-- + 4.0000 H2O - log_k -32.8650 - -delta_H 16.1008 kJ/mol # Calculated enthalpy of reaction U(HPO4)2:4H2O -# Enthalpy of formation: -4334.82 kJ/mol - -analytic -3.8694e+002 -1.3874e-001 6.4882e+003 1.5099e+002 1.0136e+002 -# -Range: 0-300 - -U(OH)2SO4 - U(OH)2SO4 +2.0000 H+ = + 1.0000 SO4-- + 1.0000 U++++ + 2.0000 H2O - log_k -3.0731 - -delta_H 0 # Not possible to calculate enthalpy of reaction U(OH)2SO4 -# Enthalpy of formation: 0 kcal/mol - -U(SO3)2 - U(SO3)2 = + 1.0000 U++++ + 2.0000 SO3-- - log_k -36.7499 - -delta_H 20.7008 kJ/mol # Calculated enthalpy of reaction U(SO3)2 -# Enthalpy of formation: -1883 kJ/mol - -analytic 5.8113e+001 -2.9981e-002 -7.0503e+003 -2.5175e+001 -1.1974e+002 -# -Range: 0-200 - -U(SO4)2 - U(SO4)2 = + 1.0000 U++++ + 2.0000 SO4-- - log_k -11.5178 - -delta_H -100.803 kJ/mol # Calculated enthalpy of reaction U(SO4)2 -# Enthalpy of formation: -2309.6 kJ/mol - -analytic 3.2215e+001 -2.8662e-002 7.1066e+002 -1.5190e+001 1.2057e+001 -# -Range: 0-200 - -U(SO4)2:4H2O - U(SO4)2:4H2O = + 1.0000 U++++ + 2.0000 SO4-- + 4.0000 H2O - log_k -11.5287 - -delta_H -70.5565 kJ/mol # Calculated enthalpy of reaction U(SO4)2:4H2O -# Enthalpy of formation: -3483.2 kJ/mol - -analytic -6.9548e+001 -2.9094e-002 3.8763e+003 2.1692e+001 6.5849e+001 -# -Range: 0-200 - -U(SO4)2:8H2O - U(SO4)2:8H2O = + 1.0000 U++++ + 2.0000 SO4-- + 8.0000 H2O - log_k -12.5558 - -delta_H -34.5098 kJ/mol # Calculated enthalpy of reaction U(SO4)2:8H2O -# Enthalpy of formation: -4662.6 kJ/mol - -analytic -1.7141e+002 -2.9548e-002 6.7423e+003 5.8614e+001 1.1455e+002 -# -Range: 0-200 - -U2C3 - U2C3 +4.5000 O2 +3.0000 H+ = + 2.0000 U+++ + 3.0000 HCO3- - log_k 455.3078 - -delta_H -2810.1 kJ/mol # Calculated enthalpy of reaction U2C3 -# Enthalpy of formation: -183.3 kJ/mol - -analytic -3.8340e+002 -1.5374e-001 1.5922e+005 1.4643e+002 -1.0584e+006 -# -Range: 0-300 - -U2F9 - U2F9 +2.0000 H2O = + 1.0000 U++++ + 1.0000 UO2+ + 4.0000 H+ + 9.0000 F- - log_k -45.5022 - -delta_H -46.8557 kJ/mol # Calculated enthalpy of reaction U2F9 -# Enthalpy of formation: -4015.92 kJ/mol - -analytic -8.8191e+002 -3.0477e-001 2.0493e+004 3.4690e+002 3.2003e+002 -# -Range: 0-300 - -U2O2Cl5 - U2O2Cl5 = + 1.0000 U++++ + 1.0000 UO2+ + 5.0000 Cl- - log_k 19.2752 - -delta_H -254.325 kJ/mol # Calculated enthalpy of reaction U2O2Cl5 -# Enthalpy of formation: -2197.4 kJ/mol - -analytic -4.3945e+002 -1.6239e-001 2.1694e+004 1.7551e+002 3.3865e+002 -# -Range: 0-300 - -U2O3F6 - U2O3F6 +1.0000 H2O = + 2.0000 H+ + 2.0000 UO2++ + 6.0000 F- - log_k -2.5066 - -delta_H -185.047 kJ/mol # Calculated enthalpy of reaction U2O3F6 -# Enthalpy of formation: -3579.2 kJ/mol - -analytic -3.2332e+001 -5.9519e-002 5.7857e+003 1.1372e+001 9.8260e+001 -# -Range: 0-200 - -U2S3 - U2S3 +3.0000 H+ = + 2.0000 U+++ + 3.0000 HS- - log_k 6.5279 - -delta_H -147.525 kJ/mol # Calculated enthalpy of reaction U2S3 -# Enthalpy of formation: -879 kJ/mol - -analytic -3.0494e+002 -1.0983e-001 1.3647e+004 1.2059e+002 2.1304e+002 -# -Range: 0-300 - -U2Se3 - U2Se3 +4.5000 O2 = + 2.0000 U+++ + 3.0000 SeO3-- - log_k 248.0372 - -delta_H -1740.18 kJ/mol # Calculated enthalpy of reaction U2Se3 -# Enthalpy of formation: -711 kJ/mol - -analytic 4.9999e+002 -1.6488e-002 6.4991e+004 -1.8795e+002 1.1035e+003 -# -Range: 0-200 - -U3As4 - U3As4 +5.2500 O2 +5.0000 H+ +1.5000 H2O = + 3.0000 U+++ + 4.0000 H2AsO3- - log_k 487.6802 - -delta_H -3114.02 kJ/mol # Calculated enthalpy of reaction U3As4 -# Enthalpy of formation: -720 kJ/mol - -analytic -9.0215e+002 -2.5804e-001 1.9974e+005 3.3331e+002 -2.4911e+006 -# -Range: 0-300 - -U3O5F8 - U3O5F8 +1.0000 H2O = + 2.0000 H+ + 3.0000 UO2++ + 8.0000 F- - log_k -2.7436 - -delta_H -260.992 kJ/mol # Calculated enthalpy of reaction U3O5F8 -# Enthalpy of formation: -5192.95 kJ/mol - -analytic -7.7653e+002 -2.7294e-001 2.9180e+004 3.0599e+002 4.5556e+002 -# -Range: 0-300 - -U3P4 - U3P4 +7.2500 O2 +1.5000 H2O +1.0000 H+ = + 3.0000 U+++ + 4.0000 HPO4-- - log_k 827.5586 - -delta_H -5275.9 kJ/mol # Calculated enthalpy of reaction U3P4 -# Enthalpy of formation: -843 kJ/mol - -analytic -2.7243e+003 -6.2927e-001 4.0130e+005 1.0021e+003 -7.6720e+006 -# -Range: 0-300 - -U3S5 - U3S5 +5.0000 H+ = + 1.0000 U++++ + 2.0000 U+++ + 5.0000 HS- - log_k -0.3680 - -delta_H -218.942 kJ/mol # Calculated enthalpy of reaction U3S5 -# Enthalpy of formation: -1431 kJ/mol - -analytic -1.1011e+002 -6.7959e-002 1.0369e+004 3.8481e+001 1.7611e+002 -# -Range: 0-200 - -U3Sb4 - U3Sb4 +9.0000 H+ +5.2500 O2 +1.5000 H2O = + 3.0000 U+++ + 4.0000 Sb(OH)3 - log_k 575.0349 - -delta_H -3618.1 kJ/mol # Calculated enthalpy of reaction U3Sb4 -# Enthalpy of formation: -451.9 kJ/mol - -U3Se4 - U3Se4 +6.2500 O2 +1.0000 H+ = + 0.5000 H2O + 3.0000 U+++ + 4.0000 SeO3-- - log_k 375.2823 - -delta_H -2588.16 kJ/mol # Calculated enthalpy of reaction U3Se4 -# Enthalpy of formation: -983 kJ/mol - -analytic 6.7219e+002 -2.2708e-002 1.0025e+005 -2.5317e+002 1.7021e+003 -# -Range: 0-200 - -U3Se5 - U3Se5 +7.2500 O2 +0.5000 H2O = + 1.0000 H+ + 3.0000 U+++ + 5.0000 SeO3-- - log_k 376.5747 - -delta_H -2652.38 kJ/mol # Calculated enthalpy of reaction U3Se5 -# Enthalpy of formation: -1130 kJ/mol - -analytic 8.3306e+002 -2.6526e-002 9.5737e+004 -3.1109e+002 1.6255e+003 -# -Range: 0-200 - -U4F17 - U4F17 +2.0000 H2O = + 1.0000 UO2+ + 3.0000 U++++ + 4.0000 H+ + 17.0000 F- - log_k -104.7657 - -delta_H -78.2955 kJ/mol # Calculated enthalpy of reaction U4F17 -# Enthalpy of formation: -7849.66 kJ/mol - -analytic -1.7466e+003 -5.9186e-001 4.0017e+004 6.8046e+002 6.2494e+002 -# -Range: 0-300 - -U5O12Cl - U5O12Cl +4.0000 H+ = + 1.0000 Cl- + 2.0000 H2O + 5.0000 UO2+ - log_k -18.7797 - -delta_H -9.99133 kJ/mol # Calculated enthalpy of reaction U5O12Cl -# Enthalpy of formation: -5854.4 kJ/mol - -analytic -7.3802e+001 2.9180e-002 4.6804e+003 1.2371e+001 7.9503e+001 -# -Range: 0-200 - -UAs - UAs +2.0000 H+ +1.5000 O2 = + 1.0000 H2AsO3- + 1.0000 U+++ - log_k 149.0053 - -delta_H -951.394 kJ/mol # Calculated enthalpy of reaction UAs -# Enthalpy of formation: -234.3 kJ/mol - -analytic -5.0217e+001 -4.2992e-002 4.8480e+004 1.9964e+001 7.5650e+002 -# -Range: 0-300 - -UAs2 - UAs2 +2.2500 O2 +1.5000 H2O +1.0000 H+ = + 1.0000 U+++ + 2.0000 H2AsO3- - log_k 189.1058 - -delta_H -1210.63 kJ/mol # Calculated enthalpy of reaction UAs2 -# Enthalpy of formation: -252 kJ/mol - -analytic -8.7361e+001 -7.5252e-002 6.1445e+004 3.7485e+001 9.5881e+002 -# -Range: 0-300 - -UBr2Cl - UBr2Cl = + 1.0000 Cl- + 1.0000 U+++ + 2.0000 Br- - log_k 17.7796 - -delta_H -148.586 kJ/mol # Calculated enthalpy of reaction UBr2Cl -# Enthalpy of formation: -750.6 kJ/mol - -analytic 3.0364e+000 -3.2187e-002 5.2314e+003 2.7418e+000 8.8836e+001 -# -Range: 0-200 - -UBr2Cl2 - UBr2Cl2 = + 1.0000 U++++ + 2.0000 Br- + 2.0000 Cl- - log_k 26.2185 - -delta_H -260.466 kJ/mol # Calculated enthalpy of reaction UBr2Cl2 -# Enthalpy of formation: -907.9 kJ/mol - -analytic 3.8089e+000 -3.8781e-002 1.0125e+004 0.0000e+000 0.0000e+000 -# -Range: 0-200 - -UBr3 - UBr3 = + 1.0000 U+++ + 3.0000 Br- - log_k 20.2249 - -delta_H -154.91 kJ/mol # Calculated enthalpy of reaction UBr3 -# Enthalpy of formation: -698.7 kJ/mol - -analytic -2.4366e+002 -9.8651e-002 1.2538e+004 1.0151e+002 1.9572e+002 -# -Range: 0-300 - -UBr3Cl - UBr3Cl = + 1.0000 Cl- + 1.0000 U++++ + 3.0000 Br- - log_k 29.1178 - -delta_H -270.49 kJ/mol # Calculated enthalpy of reaction UBr3Cl -# Enthalpy of formation: -852.3 kJ/mol - -analytic 1.1204e+001 -3.7109e-002 1.0473e+004 -2.4905e+000 1.7784e+002 -# -Range: 0-200 - -UBr4 - UBr4 = + 1.0000 U++++ + 4.0000 Br- - log_k 31.2904 - -delta_H -275.113 kJ/mol # Calculated enthalpy of reaction UBr4 -# Enthalpy of formation: -802.1 kJ/mol - -analytic -3.3800e+002 -1.2940e-001 2.0674e+004 1.3678e+002 3.2270e+002 -# -Range: 0-300 - -UBr5 - UBr5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Br- - log_k 41.6312 - -delta_H -250.567 kJ/mol # Calculated enthalpy of reaction UBr5 -# Enthalpy of formation: -810.4 kJ/mol - -analytic -3.2773e+002 -1.4356e-001 1.8709e+004 1.4117e+002 2.9204e+002 -# -Range: 0-300 - -UBrCl2 - UBrCl2 = + 1.0000 Br- + 1.0000 U+++ + 2.0000 Cl- - log_k 14.5048 - -delta_H -132.663 kJ/mol # Calculated enthalpy of reaction UBrCl2 -# Enthalpy of formation: -812.1 kJ/mol - -analytic -5.3713e+000 -3.4256e-002 4.6251e+003 5.8875e+000 7.8542e+001 -# -Range: 0-200 - -UBrCl3 - UBrCl3 = + 1.0000 Br- + 1.0000 U++++ + 3.0000 Cl- - log_k 23.5258 - -delta_H -246.642 kJ/mol # Calculated enthalpy of reaction UBrCl3 -# Enthalpy of formation: -967.3 kJ/mol - -analytic -5.6867e+000 -4.1166e-002 9.6664e+003 3.6579e+000 1.6415e+002 -# -Range: 0-200 - -UC - UC +2.0000 H+ +1.7500 O2 = + 0.5000 H2O + 1.0000 HCO3- + 1.0000 U+++ - log_k 194.8241 - -delta_H -1202.82 kJ/mol # Calculated enthalpy of reaction UC -# Enthalpy of formation: -97.9 kJ/mol - -analytic -4.6329e+001 -4.4600e-002 6.1417e+004 1.9566e+001 9.5836e+002 -# -Range: 0-300 - -UC1.94(alpha) - UC1.94 +2.6900 O2 +1.0600 H+ +0.4400 H2O = + 1.0000 U+++ + 1.9400 HCO3- - log_k 257.1619 - -delta_H -1583.84 kJ/mol # Calculated enthalpy of reaction UC1.94(alpha) -# Enthalpy of formation: -85.324 kJ/mol - -analytic -5.8194e+002 -1.4610e-001 1.0917e+005 2.1638e+002 -1.6852e+006 -# -Range: 0-300 - -UCl2F2 - UCl2F2 = + 1.0000 U++++ + 2.0000 Cl- + 2.0000 F- - log_k -3.5085 - -delta_H -130.055 kJ/mol # Calculated enthalpy of reaction UCl2F2 -# Enthalpy of formation: -1466 kJ/mol - -analytic -3.9662e+002 -1.3879e-001 1.4710e+004 1.5562e+002 2.2965e+002 -# -Range: 0-300 - -UCl2I2 - UCl2I2 = + 1.0000 U++++ + 2.0000 Cl- + 2.0000 I- - log_k 30.2962 - -delta_H -270.364 kJ/mol # Calculated enthalpy of reaction UCl2I2 -# Enthalpy of formation: -768.8 kJ/mol - -analytic -1.2922e+001 -4.3178e-002 1.1219e+004 7.4562e+000 1.9052e+002 -# -Range: 0-200 - -UCl3 - UCl3 = + 1.0000 U+++ + 3.0000 Cl- - log_k 13.0062 - -delta_H -126.639 kJ/mol # Calculated enthalpy of reaction UCl3 -# Enthalpy of formation: -863.7 kJ/mol - -analytic -2.6388e+002 -1.0241e-001 1.1629e+004 1.0846e+002 1.8155e+002 -# -Range: 0-300 - -UCl3F - UCl3F = + 1.0000 F- + 1.0000 U++++ + 3.0000 Cl- - log_k 10.3200 - -delta_H -184.787 kJ/mol # Calculated enthalpy of reaction UCl3F -# Enthalpy of formation: -1243 kJ/mol - -analytic -3.7971e+002 -1.3681e-001 1.7127e+004 1.5086e+002 2.6736e+002 -# -Range: 0-300 - -UCl3I - UCl3I = + 1.0000 I- + 1.0000 U++++ + 3.0000 Cl- - log_k 25.5388 - -delta_H -251.041 kJ/mol # Calculated enthalpy of reaction UCl3I -# Enthalpy of formation: -898.3 kJ/mol - -analytic -1.3362e+001 -4.3214e-002 1.0167e+004 7.1426e+000 1.7265e+002 -# -Range: 0-200 - -UCl4 - UCl4 = + 1.0000 U++++ + 4.0000 Cl- - log_k 21.9769 - -delta_H -240.719 kJ/mol # Calculated enthalpy of reaction UCl4 -# Enthalpy of formation: -1018.8 kJ/mol - -analytic -3.6881e+002 -1.3618e-001 1.9685e+004 1.4763e+002 3.0727e+002 -# -Range: 0-300 - -UCl5 - UCl5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Cl- - log_k 37.3147 - -delta_H -249.849 kJ/mol # Calculated enthalpy of reaction UCl5 -# Enthalpy of formation: -1039 kJ/mol - -analytic -3.6392e+002 -1.5133e-001 1.9617e+004 1.5376e+002 3.0622e+002 -# -Range: 0-300 - -UCl6 - UCl6 +2.0000 H2O = + 1.0000 UO2++ + 4.0000 H+ + 6.0000 Cl- - log_k 57.5888 - -delta_H -383.301 kJ/mol # Calculated enthalpy of reaction UCl6 -# Enthalpy of formation: -1066.5 kJ/mol - -analytic -4.5589e+002 -1.9203e-001 2.8029e+004 1.9262e+002 4.3750e+002 -# -Range: 0-300 - -UClF3 - UClF3 = + 1.0000 Cl- + 1.0000 U++++ + 3.0000 F- - log_k -17.5122 - -delta_H -74.3225 kJ/mol # Calculated enthalpy of reaction UClF3 -# Enthalpy of formation: -1690 kJ/mol - -analytic -4.1346e+002 -1.4077e-001 1.2237e+004 1.6036e+002 1.9107e+002 -# -Range: 0-300 - -UClI3 - UClI3 = + 1.0000 Cl- + 1.0000 U++++ + 3.0000 I- - log_k 35.2367 - -delta_H -285.187 kJ/mol # Calculated enthalpy of reaction UClI3 -# Enthalpy of formation: -643.8 kJ/mol - -analytic -1.1799e+001 -4.3208e-002 1.2045e+004 7.8829e+000 2.0455e+002 -# -Range: 0-200 - -UF3 - UF3 = + 1.0000 U+++ + 3.0000 F- - log_k -19.4125 - -delta_H 6.2572 kJ/mol # Calculated enthalpy of reaction UF3 -# Enthalpy of formation: -1501.4 kJ/mol - -analytic -3.1530e+002 -1.0945e-001 6.1335e+003 1.2443e+002 9.5799e+001 -# -Range: 0-300 - -UF4 - UF4 = + 1.0000 U++++ + 4.0000 F- - log_k -29.2004 - -delta_H -18.3904 kJ/mol # Calculated enthalpy of reaction UF4 -# Enthalpy of formation: -1914.2 kJ/mol - -analytic -4.2411e+002 -1.4147e-001 9.6621e+003 1.6352e+002 1.5089e+002 -# -Range: 0-300 - -UF4:2.5H2O - UF4:2.5H2O = + 1.0000 U++++ + 2.5000 H2O + 4.0000 F- - log_k -33.3685 - -delta_H 24.2888 kJ/mol # Calculated enthalpy of reaction UF4:2.5H2O -# Enthalpy of formation: -2671.47 kJ/mol - -analytic -4.4218e+002 -1.4305e-001 8.2922e+003 1.7118e+002 1.2952e+002 -# -Range: 0-300 - -UF5(alpha) - UF5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 F- - log_k -12.8376 - -delta_H -54.8883 kJ/mol # Calculated enthalpy of reaction UF5(alpha) -# Enthalpy of formation: -2075.3 kJ/mol - -analytic -4.5126e+002 -1.6121e-001 1.1997e+004 1.8030e+002 1.8733e+002 -# -Range: 0-300 - -UF5(beta) - UF5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 F- - log_k -13.1718 - -delta_H -46.9883 kJ/mol # Calculated enthalpy of reaction UF5(beta) -# Enthalpy of formation: -2083.2 kJ/mol - -analytic -4.5020e+002 -1.6121e-001 1.1584e+004 1.8030e+002 1.8089e+002 -# -Range: 0-300 - -UF6 - UF6 +2.0000 H2O = + 1.0000 UO2++ + 4.0000 H+ + 6.0000 F- - log_k 17.4292 - -delta_H -261.709 kJ/mol # Calculated enthalpy of reaction UF6 -# Enthalpy of formation: -2197.7 kJ/mol - -analytic -5.8427e+002 -2.1223e-001 2.5296e+004 2.3440e+002 3.9489e+002 -# -Range: 0-300 - -UH3(beta) - UH3 +3.0000 H+ +1.5000 O2 = + 1.0000 U+++ + 3.0000 H2O - log_k 199.7683 - -delta_H -1201.43 kJ/mol # Calculated enthalpy of reaction UH3(beta) -# Enthalpy of formation: -126.98 kJ/mol - -analytic 5.2870e+001 4.2151e-003 6.0167e+004 -2.2701e+001 1.0217e+003 -# -Range: 0-200 - -UI3 - UI3 = + 1.0000 U+++ + 3.0000 I- - log_k 29.0157 - -delta_H -192.407 kJ/mol # Calculated enthalpy of reaction UI3 -# Enthalpy of formation: -467.4 kJ/mol - -analytic -2.4505e+002 -9.9867e-002 1.4579e+004 1.0301e+002 2.2757e+002 -# -Range: 0-300 - -UI4 - UI4 = + 1.0000 U++++ + 4.0000 I- - log_k 39.3102 - -delta_H -300.01 kJ/mol # Calculated enthalpy of reaction UI4 -# Enthalpy of formation: -518.8 kJ/mol - -analytic -3.4618e+002 -1.3227e-001 2.2320e+004 1.4145e+002 3.4839e+002 -# -Range: 0-300 - -UN - UN +3.0000 H+ = + 1.0000 NH3 + 1.0000 U+++ - log_k 41.7130 - -delta_H -280.437 kJ/mol # Calculated enthalpy of reaction UN -# Enthalpy of formation: -290 kJ/mol - -analytic -1.6393e+002 -1.1679e-003 2.8845e+003 6.5637e+001 3.0122e+006 -# -Range: 0-300 - -UN1.59(alpha) - UN1.59 +1.8850 H2O +1.0000 H+ +0.0575 O2 = + 1.0000 UO2+ + 1.5900 NH3 - log_k 38.3930 - -delta_H -235.75 kJ/mol # Calculated enthalpy of reaction UN1.59(alpha) -# Enthalpy of formation: -379.2 kJ/mol - -analytic 1.8304e+001 1.1109e-002 1.2064e+004 -9.5741e+000 2.0485e+002 -# -Range: 0-200 - -UN1.73(alpha) - UN1.73 +2.0950 H2O +1.0000 H+ = + 0.0475 O2 + 1.0000 UO2+ + 1.7300 NH3 - log_k 27.2932 - -delta_H -169.085 kJ/mol # Calculated enthalpy of reaction UN1.73(alpha) -# Enthalpy of formation: -398.5 kJ/mol - -analytic 1.0012e+001 1.0398e-002 8.9348e+003 -6.3817e+000 1.5172e+002 -# -Range: 0-200 - -UO2(AsO3)2 - UO2(AsO3)2 +2.0000 H2O = + 1.0000 UO2++ + 2.0000 H2AsO4- - log_k 6.9377 - -delta_H -109.843 kJ/mol # Calculated enthalpy of reaction UO2(AsO3)2 -# Enthalpy of formation: -2156.6 kJ/mol - -analytic -1.6050e+002 -6.6472e-002 8.2129e+003 6.4533e+001 1.2820e+002 -# -Range: 0-300 - -UO2(IO3)2 - UO2(IO3)2 = + 1.0000 UO2++ + 2.0000 IO3- - log_k -7.2871 - -delta_H -0.3862 kJ/mol # Calculated enthalpy of reaction UO2(IO3)2 -# Enthalpy of formation: -1461.28 kJ/mol - -analytic -2.7047e+001 -1.4267e-002 -1.5055e+001 9.7226e+000 -2.4640e-001 -# -Range: 0-200 - -UO2(NO3)2 - UO2(NO3)2 = + 1.0000 UO2++ + 2.0000 NO3- - log_k 11.9598 - -delta_H -81.6219 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2 -# Enthalpy of formation: -1351 kJ/mol - -analytic -1.2216e+001 -1.1261e-002 3.9895e+003 5.7166e+000 6.7751e+001 -# -Range: 0-200 - -UO2(NO3)2:2H2O - UO2(NO3)2:2H2O = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 NO3- - log_k 4.9446 - -delta_H -25.5995 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:2H2O -# Enthalpy of formation: -1978.7 kJ/mol - -analytic -1.3989e+002 -5.2130e-002 4.3758e+003 5.8868e+001 6.8322e+001 -# -Range: 0-300 - -UO2(NO3)2:3H2O - UO2(NO3)2:3H2O = + 1.0000 UO2++ + 2.0000 NO3- + 3.0000 H2O - log_k 3.7161 - -delta_H -9.73686 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:3H2O -# Enthalpy of formation: -2280.4 kJ/mol - -analytic -1.5037e+002 -5.2234e-002 4.0783e+003 6.3024e+001 6.3682e+001 -# -Range: 0-300 - -UO2(NO3)2:6H2O - UO2(NO3)2:6H2O = + 1.0000 UO2++ + 2.0000 NO3- + 6.0000 H2O - log_k 2.3189 - -delta_H 19.8482 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:6H2O -# Enthalpy of formation: -3167.5 kJ/mol - -analytic -1.4019e+002 -4.3682e-002 2.7842e+003 5.9070e+001 4.3486e+001 -# -Range: 0-300 - -UO2(NO3)2:H2O - UO2(NO3)2:H2O = + 1.0000 H2O + 1.0000 UO2++ + 2.0000 NO3- - log_k 8.5103 - -delta_H -54.4602 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:H2O -# Enthalpy of formation: -1664 kJ/mol - -analytic -3.7575e+001 -1.1342e-002 3.7548e+003 1.4899e+001 6.3776e+001 -# -Range: 0-200 - -UO2(OH)2(beta) - UO2(OH)2 +2.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O - log_k 4.9457 - -delta_H -56.8767 kJ/mol # Calculated enthalpy of reaction UO2(OH)2(beta) -# Enthalpy of formation: -1533.8 kJ/mol - -analytic -1.7478e+001 -1.6806e-003 3.4226e+003 4.6260e+000 5.3412e+001 -# -Range: 0-300 - -UO2(PO3)2 - UO2(PO3)2 +2.0000 H2O = + 1.0000 UO2++ + 2.0000 H+ + 2.0000 HPO4-- - log_k -16.2805 - -delta_H -58.4873 kJ/mol # Calculated enthalpy of reaction UO2(PO3)2 -# Enthalpy of formation: -2973 kJ/mol - -analytic -3.2995e+002 -1.3747e-001 8.0652e+003 1.3237e+002 1.2595e+002 -# -Range: 0-300 - -UO2(am) - UO2 +4.0000 H+ = + 1.0000 U++++ + 2.0000 H2O - log_k 0.1091 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(am) -# Enthalpy of formation: 0 kcal/mol - -UO2.25 - UO2.25 +2.5000 H+ = + 0.5000 U++++ + 0.5000 UO2+ + 1.2500 H2O - log_k -4.8193 - -delta_H -37.1614 kJ/mol # Calculated enthalpy of reaction UO2.25 -# Enthalpy of formation: -1128.3 kJ/mol - -analytic -1.9073e+002 -4.1793e-002 7.3391e+003 7.0213e+001 1.1457e+002 -# -Range: 0-300 - -UO2.25(beta) - UO2.25 +2.5000 H+ = + 0.5000 U++++ + 0.5000 UO2+ + 1.2500 H2O - log_k -4.7593 - -delta_H -38.0614 kJ/mol # Calculated enthalpy of reaction UO2.25(beta) -# Enthalpy of formation: -1127.4 kJ/mol - -analytic -3.6654e+001 -2.4013e-003 2.9632e+003 9.1625e+000 4.6249e+001 -# -Range: 0-300 - -UO2.3333(beta) -# UO2.3333 +8.0000 H+ = + 0.3333 O2 + 2.0000 U++++ + 4.0000 H2O - (UO2.3333)2 + 8.0000 H+ = 0.3333 O2 + 2.0000 U++++ + 4.0000 H2O - log_k -27.7177 - -delta_H -1187.8 kJ/mol # Calculated enthalpy of reaction UO2.3333(beta) -# Enthalpy of formation: -1142 kJ/mol - -analytic -7.4790e+000 -6.8382e-004 -2.7277e+003 -7.2107e+000 6.1873e+005 -# -Range: 0-300 - -UO2.6667 -# UO2.6667 +8.0000 H+ = + 0.6667 O2 + 2.0000 U++++ + 4.0000 H2O - (UO2.6667)2 +8.0000 H+ = + 0.6667 O2 + 2.0000 U++++ + 4.0000 H2O - log_k -43.6051 - -delta_H -1142.24 kJ/mol # Calculated enthalpy of reaction UO2.6667 -# Enthalpy of formation: -1191.6 kJ/mol - -analytic 1.2095e+002 2.0118e-002 -1.4968e+004 -5.3552e+001 1.0813e+006 -# -Range: 0-300 - -UO2Br2 - UO2Br2 = + 1.0000 UO2++ + 2.0000 Br- - log_k 16.5103 - -delta_H -124.607 kJ/mol # Calculated enthalpy of reaction UO2Br2 -# Enthalpy of formation: -1137.4 kJ/mol - -analytic -1.4876e+002 -6.2715e-002 9.0200e+003 6.2108e+001 1.4079e+002 -# -Range: 0-300 - -UO2Br2:3H2O - UO2Br2:3H2O = + 1.0000 UO2++ + 2.0000 Br- + 3.0000 H2O - log_k 9.4113 - -delta_H -61.5217 kJ/mol # Calculated enthalpy of reaction UO2Br2:3H2O -# Enthalpy of formation: -2058 kJ/mol - -analytic -6.8507e+001 -1.6834e-002 5.1409e+003 2.6546e+001 8.7324e+001 -# -Range: 0-200 - -UO2Br2:H2O - UO2Br2:H2O = + 1.0000 H2O + 1.0000 UO2++ + 2.0000 Br- - log_k 12.1233 - -delta_H -91.945 kJ/mol # Calculated enthalpy of reaction UO2Br2:H2O -# Enthalpy of formation: -1455.9 kJ/mol - -analytic -1.7519e+001 -1.6603e-002 4.3544e+003 8.0748e+000 7.3950e+001 -# -Range: 0-200 - -UO2BrOH:2H2O - UO2BrOH:2H2O +1.0000 H+ = + 1.0000 Br- + 1.0000 UO2++ + 3.0000 H2O - log_k 4.2026 - -delta_H -39.8183 kJ/mol # Calculated enthalpy of reaction UO2BrOH:2H2O -# Enthalpy of formation: -1958.2 kJ/mol - -analytic -8.3411e+001 -1.0024e-002 5.0411e+003 2.9781e+001 8.5633e+001 -# -Range: 0-200 - -UO2CO3 - UO2CO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 UO2++ - log_k -4.1267 - -delta_H -19.2872 kJ/mol # Calculated enthalpy of reaction UO2CO3 -# Enthalpy of formation: -1689.65 kJ/mol - -analytic -4.4869e+001 -1.1541e-002 1.9475e+003 1.5215e+001 3.3086e+001 -# -Range: 0-200 - -UO2Cl - UO2Cl = + 1.0000 Cl- + 1.0000 UO2+ - log_k -0.5154 - -delta_H -21.1067 kJ/mol # Calculated enthalpy of reaction UO2Cl -# Enthalpy of formation: -1171.1 kJ/mol - -analytic -7.3291e+001 -2.5940e-002 2.5753e+003 2.9038e+001 4.0207e+001 -# -Range: 0-300 - -UO2Cl2 - UO2Cl2 = + 1.0000 UO2++ + 2.0000 Cl- - log_k 12.1394 - -delta_H -109.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2 -# Enthalpy of formation: -1243.6 kJ/mol - -analytic -1.6569e+002 -6.6249e-002 8.6920e+003 6.8055e+001 1.3568e+002 -# -Range: 0-300 - -UO2Cl2:3H2O - UO2Cl2:3H2O = + 1.0000 UO2++ + 2.0000 Cl- + 3.0000 H2O - log_k 5.6163 - -delta_H -45.8743 kJ/mol # Calculated enthalpy of reaction UO2Cl2:3H2O -# Enthalpy of formation: -2164.8 kJ/mol - -analytic -8.4932e+001 -2.0867e-002 4.7594e+003 3.2654e+001 8.0850e+001 -# -Range: 0-200 - -UO2Cl2:H2O - UO2Cl2:H2O = + 1.0000 H2O + 1.0000 UO2++ + 2.0000 Cl- - log_k 8.2880 - -delta_H -79.1977 kJ/mol # Calculated enthalpy of reaction UO2Cl2:H2O -# Enthalpy of formation: -1559.8 kJ/mol - -analytic -3.4458e+001 -2.0630e-002 4.1231e+003 1.4170e+001 7.0029e+001 -# -Range: 0-200 - -UO2ClOH:2H2O - UO2ClOH:2H2O +1.0000 H+ = + 1.0000 Cl- + 1.0000 UO2++ + 3.0000 H2O - log_k 2.3064 - -delta_H -33.1947 kJ/mol # Calculated enthalpy of reaction UO2ClOH:2H2O -# Enthalpy of formation: -2010.4 kJ/mol - -analytic -9.1834e+001 -1.2041e-002 4.9131e+003 3.2835e+001 8.3462e+001 -# -Range: 0-200 - -UO2F2 - UO2F2 = + 1.0000 UO2++ + 2.0000 F- - log_k -7.2302 - -delta_H -36.1952 kJ/mol # Calculated enthalpy of reaction UO2F2 -# Enthalpy of formation: -1653.5 kJ/mol - -analytic -2.0303e+002 -7.1028e-002 5.9356e+003 7.9627e+001 9.2679e+001 -# -Range: 0-300 - -UO2F2:3H2O - UO2F2:3H2O = + 1.0000 UO2++ + 2.0000 F- + 3.0000 H2O - log_k -7.3692 - -delta_H -12.8202 kJ/mol # Calculated enthalpy of reaction UO2F2:3H2O -# Enthalpy of formation: -2534.39 kJ/mol - -analytic -1.0286e+002 -2.1223e-002 3.4855e+003 3.6420e+001 5.9224e+001 -# -Range: 0-200 - -UO2FOH - UO2FOH +1.0000 H+ = + 1.0000 F- + 1.0000 H2O + 1.0000 UO2++ - log_k -1.8426 - -delta_H -41.7099 kJ/mol # Calculated enthalpy of reaction UO2FOH -# Enthalpy of formation: -1598.48 kJ/mol - -analytic -4.9229e+001 -1.1984e-002 3.2086e+003 1.6244e+001 5.4503e+001 -# -Range: 0-200 - -UO2FOH:2H2O - UO2FOH:2H2O +1.0000 H+ = + 1.0000 F- + 1.0000 UO2++ + 3.0000 H2O - log_k -2.6606 - -delta_H -21.8536 kJ/mol # Calculated enthalpy of reaction UO2FOH:2H2O -# Enthalpy of formation: -2190.01 kJ/mol - -analytic -1.0011e+002 -1.2203e-002 4.5446e+003 3.4690e+001 7.7208e+001 -# -Range: 0-200 - -UO2FOH:H2O - UO2FOH:H2O +1.0000 H+ = + 1.0000 F- + 1.0000 UO2++ + 2.0000 H2O - log_k -2.2838 - -delta_H -31.5243 kJ/mol # Calculated enthalpy of reaction UO2FOH:H2O -# Enthalpy of formation: -1894.5 kJ/mol - -analytic -7.4628e+001 -1.2086e-002 3.8625e+003 2.5456e+001 6.5615e+001 -# -Range: 0-200 - -UO2HPO4 - UO2HPO4 = + 1.0000 HPO4-- + 1.0000 UO2++ - log_k -12.6782 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4 -# Enthalpy of formation: 0 kcal/mol - -UO2HPO4:4H2O - UO2HPO4:4H2O = + 1.0000 HPO4-- + 1.0000 UO2++ + 4.0000 H2O - log_k -13.0231 - -delta_H 15.5327 kJ/mol # Calculated enthalpy of reaction UO2HPO4:4H2O -# Enthalpy of formation: -3469.97 kJ/mol - -analytic -1.1784e+002 -1.9418e-002 2.7547e+003 4.0963e+001 4.6818e+001 -# -Range: 0-200 - -UO2SO3 - UO2SO3 = + 1.0000 SO3-- + 1.0000 UO2++ - log_k -15.9812 - -delta_H 6.4504 kJ/mol # Calculated enthalpy of reaction UO2SO3 -# Enthalpy of formation: -1661 kJ/mol - -analytic 2.5751e+001 -1.3871e-002 -3.0305e+003 -1.1090e+001 -5.1470e+001 -# -Range: 0-200 - -UO2SO4 - UO2SO4 = + 1.0000 SO4-- + 1.0000 UO2++ - log_k 1.9681 - -delta_H -83.4616 kJ/mol # Calculated enthalpy of reaction UO2SO4 -# Enthalpy of formation: -1845.14 kJ/mol - -analytic -1.5677e+002 -6.5310e-002 6.7411e+003 6.2867e+001 1.0523e+002 -# -Range: 0-300 - -UO2SO4:2.5H2O - UO2SO4:2.5H2O = + 1.0000 SO4-- + 1.0000 UO2++ + 2.5000 H2O - log_k -1.4912 - -delta_H -36.1984 kJ/mol # Calculated enthalpy of reaction UO2SO4:2.5H2O -# Enthalpy of formation: -2607 kJ/mol - -analytic -4.8908e+001 -1.3445e-002 2.8658e+003 1.6894e+001 4.8683e+001 -# -Range: 0-200 - -UO2SO4:3.5H2O - UO2SO4:3.5H2O = + 1.0000 SO4-- + 1.0000 UO2++ + 3.5000 H2O - log_k -1.4805 - -delta_H -27.4367 kJ/mol # Calculated enthalpy of reaction UO2SO4:3.5H2O -# Enthalpy of formation: -2901.6 kJ/mol - -analytic -7.4180e+001 -1.3565e-002 3.5963e+003 2.6136e+001 6.1096e+001 -# -Range: 0-200 - -UO2SO4:3H2O - UO2SO4:3H2O = + 1.0000 SO4-- + 1.0000 UO2++ + 3.0000 H2O - log_k -1.4028 - -delta_H -34.6176 kJ/mol # Calculated enthalpy of reaction UO2SO4:3H2O -# Enthalpy of formation: -2751.5 kJ/mol - -analytic -5.0134e+001 -1.0321e-002 3.0505e+003 1.6799e+001 5.1818e+001 -# -Range: 0-200 - -UO2SO4:H2O - UO2SO4:H2O = + 1.0000 H2O + 1.0000 SO4-- + 1.0000 UO2++ - log_k -6.0233 - -delta_H -39.1783 kJ/mol # Calculated enthalpy of reaction UO2SO4:H2O -# Enthalpy of formation: -519.9 kcal/mol - -analytic -1.8879e+002 -6.9827e-002 5.5636e+003 7.4717e+001 8.6870e+001 -# -Range: 0-300 - -UO3(alpha) - UO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 UO2++ - log_k 8.6391 - -delta_H -87.3383 kJ/mol # Calculated enthalpy of reaction UO3(alpha) -# Enthalpy of formation: -1217.5 kJ/mol - -analytic -1.4099e+001 -1.9063e-003 4.7742e+003 2.9478e+000 7.4501e+001 -# -Range: 0-300 - -UO3(beta) - UO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 UO2++ - log_k 8.3095 - -delta_H -84.5383 kJ/mol # Calculated enthalpy of reaction UO3(beta) -# Enthalpy of formation: -1220.3 kJ/mol - -analytic -1.2298e+001 -1.7800e-003 4.5621e+003 2.3593e+000 7.1191e+001 -# -Range: 0-300 - -UO3(gamma) - UO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 UO2++ - log_k 7.7073 - -delta_H -81.0383 kJ/mol # Calculated enthalpy of reaction UO3(gamma) -# Enthalpy of formation: -1223.8 kJ/mol - -analytic -1.1573e+001 -2.3560e-003 4.3124e+003 2.2305e+000 6.7294e+001 -# -Range: 0-300 - -UO3:.9H2O(alpha) - UO3:.9H2O +2.0000 H+ = + 1.0000 UO2++ + 1.9000 H2O - log_k 5.0167 - -delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction UO3:.9H2O(alpha) -# Enthalpy of formation: -1506.3 kJ/mol - -analytic -6.9286e+001 -3.0624e-003 5.5984e+003 2.2809e+001 9.5092e+001 -# -Range: 0-200 - -UO3:2H2O - UO3:2H2O +2.0000 H+ = + 1.0000 UO2++ + 3.0000 H2O - log_k 4.8333 - -delta_H -50.415 kJ/mol # Calculated enthalpy of reaction UO3:2H2O -# Enthalpy of formation: -1826.1 kJ/mol - -analytic -5.9530e+001 -9.8107e-003 4.4975e+003 2.1098e+001 7.0196e+001 -# -Range: 0-300 - -UOBr2 - UOBr2 +2.0000 H+ = + 1.0000 H2O + 1.0000 U++++ + 2.0000 Br- - log_k 7.9722 - -delta_H -146.445 kJ/mol # Calculated enthalpy of reaction UOBr2 -# Enthalpy of formation: -973.6 kJ/mol - -analytic -2.0747e+002 -7.0500e-002 1.1746e+004 7.9629e+001 1.8334e+002 -# -Range: 0-300 - -UOBr3 - UOBr3 +1.0000 H2O = + 1.0000 UO2+ + 2.0000 H+ + 3.0000 Br- - log_k 23.5651 - -delta_H -149.799 kJ/mol # Calculated enthalpy of reaction UOBr3 -# Enthalpy of formation: -954 kJ/mol - -analytic -2.0001e+002 -8.4632e-002 1.1381e+004 8.5102e+001 1.7765e+002 -# -Range: 0-300 - -UOCl - UOCl +2.0000 H+ = + 1.0000 Cl- + 1.0000 H2O + 1.0000 U+++ - log_k 10.3872 - -delta_H -108.118 kJ/mol # Calculated enthalpy of reaction UOCl -# Enthalpy of formation: -833.9 kJ/mol - -analytic -1.1989e+002 -4.0791e-002 8.0834e+003 4.6600e+001 1.2617e+002 -# -Range: 0-300 - -UOCl2 - UOCl2 +2.0000 H+ = + 1.0000 H2O + 1.0000 U++++ + 2.0000 Cl- - log_k 5.4559 - -delta_H -141.898 kJ/mol # Calculated enthalpy of reaction UOCl2 -# Enthalpy of formation: -1069.3 kJ/mol - -analytic -2.2096e+002 -7.3329e-002 1.1858e+004 8.4250e+001 1.8509e+002 -# -Range: 0-300 - -UOCl3 - UOCl3 +1.0000 H2O = + 1.0000 UO2+ + 2.0000 H+ + 3.0000 Cl- - log_k 12.6370 - -delta_H -100.528 kJ/mol # Calculated enthalpy of reaction UOCl3 -# Enthalpy of formation: -1140 kJ/mol - -analytic -2.1934e+002 -8.8639e-002 9.3198e+003 9.1775e+001 1.4549e+002 -# -Range: 0-300 - -UOF2 - UOF2 +2.0000 H+ = + 1.0000 H2O + 1.0000 U++++ + 2.0000 F- - log_k -18.1473 - -delta_H -43.1335 kJ/mol # Calculated enthalpy of reaction UOF2 -# Enthalpy of formation: -1504.6 kJ/mol - -analytic -6.9471e+001 -2.6188e-002 2.5576e+003 2.0428e+001 4.3454e+001 -# -Range: 0-200 - -UOF2:H2O - UOF2:H2O +2.0000 H+ = + 1.0000 U++++ + 2.0000 F- + 2.0000 H2O - log_k -18.7019 - -delta_H -31.5719 kJ/mol # Calculated enthalpy of reaction UOF2:H2O -# Enthalpy of formation: -1802 kJ/mol - -analytic -9.5010e+001 -2.6355e-002 3.1474e+003 2.9746e+001 5.3480e+001 -# -Range: 0-200 - -UOF4 - UOF4 +1.0000 H2O = + 1.0000 UO2++ + 2.0000 H+ + 4.0000 F- - log_k 4.5737 - -delta_H -149.952 kJ/mol # Calculated enthalpy of reaction UOF4 -# Enthalpy of formation: -1924.6 kJ/mol - -analytic -5.9731e+000 -3.8581e-002 4.6903e+003 2.5464e+000 7.9649e+001 -# -Range: 0-200 - -UOFOH - UOFOH +3.0000 H+ = + 1.0000 F- + 1.0000 U++++ + 2.0000 H2O - log_k -8.9274 - -delta_H -71.5243 kJ/mol # Calculated enthalpy of reaction UOFOH -# Enthalpy of formation: -1426.7 kJ/mol - -analytic -9.2412e+001 -1.7293e-002 5.8150e+003 2.7940e+001 9.8779e+001 -# -Range: 0-200 - -UOFOH:.5H2O - UOFOH:.5H2O +1.0000 H+ +0.5000 O2 = + 1.0000 F- + 1.0000 UO2++ + 1.5000 H2O - log_k 24.5669 - -delta_H -200.938 kJ/mol # Calculated enthalpy of reaction UOFOH:.5H2O -# Enthalpy of formation: -1576.1 kJ/mol - -analytic -1.1024e+001 -7.7180e-003 1.0019e+004 1.7305e+000 1.7014e+002 -# -Range: 0-200 - -UP - UP +2.0000 O2 +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 U+++ - log_k 233.4928 - -delta_H -1487.11 kJ/mol # Calculated enthalpy of reaction UP -# Enthalpy of formation: -269.8 kJ/mol - -analytic -2.1649e+002 -9.0873e-002 8.3804e+004 8.1649e+001 -5.4044e+005 -# -Range: 0-300 - -UP2 - UP2 +3.2500 O2 +1.5000 H2O = + 1.0000 H+ + 1.0000 U+++ + 2.0000 HPO4-- - log_k 360.5796 - -delta_H -2301.07 kJ/mol # Calculated enthalpy of reaction UP2 -# Enthalpy of formation: -304 kJ/mol - -analytic -2.4721e+002 -1.5005e-001 1.2243e+005 9.9521e+001 -3.9706e+005 -# -Range: 0-300 - -UP2O7 - UP2O7 +1.0000 H2O = + 1.0000 U++++ + 2.0000 HPO4-- - log_k -32.9922 - -delta_H -37.5256 kJ/mol # Calculated enthalpy of reaction UP2O7 -# Enthalpy of formation: -2852 kJ/mol - -analytic -3.5910e+002 -1.3819e-001 7.6509e+003 1.3804e+002 1.1949e+002 -# -Range: 0-300 - -UP2O7:20H2O - UP2O7:20H2O = + 1.0000 U++++ + 2.0000 HPO4-- + 19.0000 H2O - log_k -28.6300 - -delta_H 0 # Not possible to calculate enthalpy of reaction UP2O7:20H2O -# Enthalpy of formation: 0 kcal/mol - -UPO5 - UPO5 +1.0000 H2O = + 1.0000 H+ + 1.0000 HPO4-- + 1.0000 UO2+ - log_k -19.5754 - -delta_H 32.6294 kJ/mol # Calculated enthalpy of reaction UPO5 -# Enthalpy of formation: -2064 kJ/mol - -analytic -1.5316e+002 -6.0911e-002 7.3255e+002 6.0317e+001 1.1476e+001 -# -Range: 0-300 - -US - US +2.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 HS- + 1.0000 U+++ - log_k 46.6547 - -delta_H -322.894 kJ/mol # Calculated enthalpy of reaction US -# Enthalpy of formation: -322.2 kJ/mol - -analytic -1.0845e+002 -4.0538e-002 1.8749e+004 4.2147e+001 2.9259e+002 -# -Range: 0-300 - -US1.9 - US1.9 +1.9000 H+ = + 0.2000 U+++ + 0.8000 U++++ + 1.9000 HS- - log_k -2.2816 - -delta_H -91.486 kJ/mol # Calculated enthalpy of reaction US1.9 -# Enthalpy of formation: -509.9 kJ/mol - -analytic -2.0534e+002 -6.8390e-002 8.8888e+003 7.8243e+001 1.3876e+002 -# -Range: 0-300 - -US2 - US2 +2.0000 H+ = + 1.0000 U++++ + 2.0000 HS- - log_k -2.3324 - -delta_H -103.017 kJ/mol # Calculated enthalpy of reaction US2 -# Enthalpy of formation: -520.4 kJ/mol - -analytic -2.1819e+002 -7.1522e-002 9.7782e+003 8.2586e+001 1.5264e+002 -# -Range: 0-300 - -US3 - US3 +2.0000 H2O = + 1.0000 H+ + 1.0000 UO2++ + 3.0000 HS- - log_k -16.6370 - -delta_H 43.9515 kJ/mol # Calculated enthalpy of reaction US3 -# Enthalpy of formation: -539.6 kJ/mol - -analytic -2.3635e+002 -9.5877e-002 1.9170e+003 9.7726e+001 2.9982e+001 -# -Range: 0-300 - -USb - USb +3.0000 H+ +1.5000 O2 = + 1.0000 Sb(OH)3 + 1.0000 U+++ - log_k 176.0723 - -delta_H -1106.19 kJ/mol # Calculated enthalpy of reaction USb -# Enthalpy of formation: -138.5 kJ/mol - -USb2 - USb2 +3.0000 H+ +2.2500 O2 +1.5000 H2O = + 1.0000 U+++ + 2.0000 Sb(OH)3 - log_k 223.1358 - -delta_H -1407.02 kJ/mol # Calculated enthalpy of reaction USb2 -# Enthalpy of formation: -173.6 kJ/mol - -Uranium-selenide - 1.0USe +1.7500 O2 +1.0000 H+ = + 0.5000 H2O + 1.0000 SeO3-- + 1.0000 U+++ - log_k 125.6086 - -delta_H -844.278 kJ/mol # Calculated enthalpy of reaction Uranium-selenide -# Enthalpy of formation: -275.7 kJ/mol - -analytic -1.0853e+002 -7.6251e-002 4.3230e+004 4.5189e+001 6.7460e+002 -# -Range: 0-300 - -USe2(alpha) - USe2 +2.7500 O2 +0.5000 H2O = + 1.0000 H+ + 1.0000 U+++ + 2.0000 SeO3-- - log_k 125.4445 - -delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(alpha) -# Enthalpy of formation: -427 kJ/mol - -analytic -2.0454e+002 -1.4191e-001 4.6114e+004 8.7906e+001 7.1963e+002 -# -Range: 0-300 - -USe2(beta) - USe2 +2.7500 O2 +0.5000 H2O = + 1.0000 H+ + 1.0000 U+++ + 2.0000 SeO3-- - log_k 125.2868 - -delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(beta) -# Enthalpy of formation: -427 kJ/mol - -analytic -2.0334e+002 -1.4147e-001 4.6082e+004 8.7349e+001 7.1913e+002 -# -Range: 0-300 - -USe3 - USe3 +3.7500 O2 +1.5000 H2O = + 1.0000 U+++ + 3.0000 H+ + 3.0000 SeO3-- - log_k 147.2214 - -delta_H -1090.42 kJ/mol # Calculated enthalpy of reaction USe3 -# Enthalpy of formation: -452 kJ/mol - -analytic 4.9201e+002 -1.3720e-002 3.2168e+004 -1.8131e+002 5.4609e+002 -# -Range: 0-200 - -Umangite - Cu3Se2 = + 1.0000 Cu++ + 2.0000 Cu+ + 2.0000 Se-- - log_k -93.8412 - -delta_H 0 # Not possible to calculate enthalpy of reaction Umangite -# Enthalpy of formation: -25 kcal/mol - -analytic -7.2308e+001 -2.2566e-003 -2.0738e+004 1.9677e+001 -3.5214e+002 -# -Range: 0-200 - -Uraninite - UO2 +4.0000 H+ = + 1.0000 U++++ + 2.0000 H2O - log_k -4.8372 - -delta_H -77.8767 kJ/mol # Calculated enthalpy of reaction Uraninite -# Enthalpy of formation: -1085 kJ/mol - -analytic -7.5776e+001 -1.0558e-002 5.9677e+003 2.1853e+001 9.3142e+001 -# -Range: 0-300 - -Uranocircite - Ba(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Ba++ + 2.0000 HPO4-- + 2.0000 UO2++ - log_k -19.8057 - -delta_H -72.3317 kJ/mol # Calculated enthalpy of reaction Uranocircite -# Enthalpy of formation: -1215.94 kcal/mol - -analytic -3.6843e+001 -4.3076e-002 1.2427e+003 1.0384e+001 2.1115e+001 -# -Range: 0-200 - -Uranophane - Ca(UO2)2(SiO3)2(OH)2 +6.0000 H+ = + 1.0000 Ca++ + 2.0000 SiO2 + 2.0000 UO2++ + 4.0000 H2O - log_k 17.2850 - -delta_H 0 # Not possible to calculate enthalpy of reaction Uranophane -# Enthalpy of formation: 0 kcal/mol - -V - V +3.0000 H+ +0.7500 O2 = + 1.0000 V+++ + 1.5000 H2O - log_k 106.9435 - -delta_H -680.697 kJ/mol # Calculated enthalpy of reaction V -# Enthalpy of formation: 0 kJ/mol - -analytic -1.0508e+002 -2.1334e-002 4.0364e+004 3.5012e+001 -3.2290e+005 -# -Range: 0-300 - -V2O4 - V2O4 +4.0000 H+ = + 2.0000 H2O + 2.0000 VO++ - log_k 8.5719 - -delta_H -117.564 kJ/mol # Calculated enthalpy of reaction V2O4 -# Enthalpy of formation: -1427.31 kJ/mol - -analytic -1.4429e+002 -3.7423e-002 9.7046e+003 5.3125e+001 1.5147e+002 -# -Range: 0-300 - -V3O5 - V3O5 +8.0000 H+ = + 1.0000 VO++ + 2.0000 V+++ + 4.0000 H2O - log_k 13.4312 - -delta_H -218.857 kJ/mol # Calculated enthalpy of reaction V3O5 -# Enthalpy of formation: -1933.17 kJ/mol - -analytic -1.7652e+002 -2.1959e-002 1.6814e+004 5.6618e+001 2.8559e+002 -# -Range: 0-200 - -V4O7 - V4O7 +10.0000 H+ = + 2.0000 V+++ + 2.0000 VO++ + 5.0000 H2O - log_k 18.7946 - -delta_H -284.907 kJ/mol # Calculated enthalpy of reaction V4O7 -# Enthalpy of formation: -2639.56 kJ/mol - -analytic -2.2602e+002 -3.0261e-002 2.1667e+004 7.3214e+001 3.6800e+002 -# -Range: 0-200 - -Vaesite - NiS2 +1.0000 H2O = + 0.2500 H+ + 0.2500 SO4-- + 1.0000 Ni++ + 1.7500 HS- - log_k -26.7622 - -delta_H 110.443 kJ/mol # Calculated enthalpy of reaction Vaesite -# Enthalpy of formation: -32.067 kcal/mol - -analytic 1.6172e+001 -2.2673e-002 -8.2514e+003 -3.4392e+000 -1.4013e+002 -# -Range: 0-200 - -Vivianite - Fe3(PO4)2:8H2O +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Fe++ + 8.0000 H2O - log_k -4.7237 - -delta_H 0 # Not possible to calculate enthalpy of reaction Vivianite -# Enthalpy of formation: 0 kcal/mol - -W - W +1.5000 O2 +1.0000 H2O = + 1.0000 WO4-- + 2.0000 H+ - log_k 123.4334 - -delta_H -771.668 kJ/mol # Calculated enthalpy of reaction W -# Enthalpy of formation: 0 kJ/mol - -analytic -1.0433e+002 -6.9470e-002 4.0134e+004 4.5993e+001 6.2629e+002 -# -Range: 0-300 - -Wairakite - CaAl2Si4O10(OH)4 +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 4.0000 SiO2 + 6.0000 H2O - log_k 18.0762 - -delta_H -237.781 kJ/mol # Calculated enthalpy of reaction Wairakite -# Enthalpy of formation: -1579.33 kcal/mol - -analytic -1.7914e+001 3.2944e-003 2.2782e+004 -9.0981e+000 -1.6934e+006 -# -Range: 0-300 - -Weeksite - K2(UO2)2(Si2O5)3:4H2O +6.0000 H+ = + 2.0000 K+ + 2.0000 UO2++ + 6.0000 SiO2 + 7.0000 H2O - log_k 15.3750 - -delta_H 0 # Not possible to calculate enthalpy of reaction Weeksite -# Enthalpy of formation: 0 kcal/mol - -Whitlockite - Ca3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Ca++ - log_k -4.2249 - -delta_H -116.645 kJ/mol # Calculated enthalpy of reaction Whitlockite -# Enthalpy of formation: -4096.77 kJ/mol - -analytic -5.3543e+002 -1.8842e-001 1.7176e+004 2.1406e+002 2.6817e+002 -# -Range: 0-300 - -Wilkmanite - Ni3Se4 +1.0000 H2O = + 0.5000 O2 + 2.0000 H+ + 3.0000 Ni++ + 4.0000 Se-- - log_k -152.8793 - -delta_H 0 # Not possible to calculate enthalpy of reaction Wilkmanite -# Enthalpy of formation: -60.285 kcal/mol - -analytic -1.9769e+002 -4.9968e-002 -2.8208e+004 6.2863e+001 -1.1322e+005 -# -Range: 0-300 - -Witherite - BaCO3 +1.0000 H+ = + 1.0000 Ba++ + 1.0000 HCO3- - log_k -2.9965 - -delta_H 17.1628 kJ/mol # Calculated enthalpy of reaction Witherite -# Enthalpy of formation: -297.5 kcal/mol - -analytic -1.2585e+002 -4.4315e-002 2.0227e+003 5.2239e+001 3.1600e+001 -# -Range: 0-300 - -Wollastonite - CaSiO3 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + 1.0000 SiO2 - log_k 13.7605 - -delta_H -76.5756 kJ/mol # Calculated enthalpy of reaction Wollastonite -# Enthalpy of formation: -389.59 kcal/mol - -analytic 3.0931e+001 6.7466e-003 5.1749e+003 -1.3209e+001 -3.4579e+005 -# -Range: 0-300 - -Wurtzite - ZnS +1.0000 H+ = + 1.0000 HS- + 1.0000 Zn++ - log_k -9.1406 - -delta_H 22.3426 kJ/mol # Calculated enthalpy of reaction Wurtzite -# Enthalpy of formation: -45.85 kcal/mol - -analytic -1.5446e+002 -4.8874e-002 2.4551e+003 6.1278e+001 3.8355e+001 -# -Range: 0-300 - -Wustite - Fe.947O +2.0000 H+ = + 0.1060 Fe+++ + 0.8410 Fe++ + 1.0000 H2O - log_k 12.4113 - -delta_H -102.417 kJ/mol # Calculated enthalpy of reaction Wustite -# Enthalpy of formation: -266.265 kJ/mol - -analytic -7.6919e+001 -1.8433e-002 7.3823e+003 2.8312e+001 1.1522e+002 -# -Range: 0-300 - -Xonotlite - Ca6Si6O17(OH)2 +12.0000 H+ = + 6.0000 Ca++ + 6.0000 SiO2 + 7.0000 H2O - log_k 91.8267 - -delta_H -495.457 kJ/mol # Calculated enthalpy of reaction Xonotlite -# Enthalpy of formation: -2397.25 kcal/mol - -analytic 1.6080e+003 3.7309e-001 -2.2548e+004 -6.2716e+002 -3.8346e+002 -# -Range: 0-200 - -Y - Y +3.0000 H+ +0.7500 O2 = + 1.0000 Y+++ + 1.5000 H2O - log_k 184.5689 - -delta_H -1134.7 kJ/mol # Calculated enthalpy of reaction Y -# Enthalpy of formation: 0 kJ/mol - -analytic -6.2641e+001 -2.8062e-002 5.9667e+004 2.2394e+001 9.3107e+002 -# -Range: 0-300 - -Yb - Yb +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Yb++ - log_k 137.1930 - -delta_H -810.303 kJ/mol # Calculated enthalpy of reaction Yb -# Enthalpy of formation: 0 kJ/mol - -analytic -7.4712e+001 -2.0993e-002 4.4129e+004 2.8341e+001 6.8862e+002 -# -Range: 0-300 - -Yb(OH)3 - Yb(OH)3 +3.0000 H+ = + 1.0000 Yb+++ + 3.0000 H2O - log_k 14.6852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3 -# Enthalpy of formation: 0 kcal/mol - -Yb(OH)3(am) - Yb(OH)3 +3.0000 H+ = + 1.0000 Yb+++ + 3.0000 H2O - log_k 18.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3(am) -# Enthalpy of formation: 0 kcal/mol - -Yb2(CO3)3 - Yb2(CO3)3 +3.0000 H+ = + 2.0000 Yb+++ + 3.0000 HCO3- - log_k -2.3136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb2(CO3)3 -# Enthalpy of formation: 0 kcal/mol - -Yb2O3 - Yb2O3 +6.0000 H+ = + 2.0000 Yb+++ + 3.0000 H2O - log_k 47.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb2O3 -# Enthalpy of formation: 0 kcal/mol - -YbF3:.5H2O - YbF3:.5H2O = + 0.5000 H2O + 1.0000 Yb+++ + 3.0000 F- - log_k -16.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YbF3:.5H2O -# Enthalpy of formation: 0 kcal/mol - -YbPO4:10H2O - YbPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Yb+++ + 10.0000 H2O - log_k -11.7782 - -delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4:10H2O -# Enthalpy of formation: 0 kcal/mol - -Zincite - ZnO +2.0000 H+ = + 1.0000 H2O + 1.0000 Zn++ - log_k 11.2087 - -delta_H -88.7638 kJ/mol # Calculated enthalpy of reaction Zincite -# Enthalpy of formation: -350.46 kJ/mol - -analytic -8.6681e+001 -1.9324e-002 7.1034e+003 3.2256e+001 1.1087e+002 -# -Range: 0-300 - -Zircon - ZrSiO4 +2.0000 H+ = + 1.0000 SiO2 + 1.0000 Zr(OH)2++ - log_k -15.4193 - -delta_H 64.8635 kJ/mol # Calculated enthalpy of reaction Zircon -# Enthalpy of formation: -2033.4 kJ/mol - -analytic 9.2639e+000 6.5416e-003 5.0759e+002 -8.4547e+000 -6.6155e+005 -# -Range: 0-300 - -Zn - Zn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Zn++ - log_k 68.8035 - -delta_H -433.157 kJ/mol # Calculated enthalpy of reaction Zn -# Enthalpy of formation: 0 kJ/mol - -analytic -6.4131e+001 -2.0009e-002 2.3921e+004 2.3702e+001 3.7329e+002 -# -Range: 0-300 - -Zn(BO2)2 - Zn(BO2)2 +2.0000 H+ +2.0000 H2O = + 1.0000 Zn++ + 2.0000 B(OH)3 - log_k 8.3130 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(BO2)2 -# Enthalpy of formation: 0 kcal/mol - -Zn(ClO4)2:6H2O - Zn(ClO4)2:6H2O = + 1.0000 Zn++ + 2.0000 ClO4- + 6.0000 H2O - log_k 5.6474 - -delta_H 6.31871 kJ/mol # Calculated enthalpy of reaction Zn(ClO4)2:6H2O -# Enthalpy of formation: -2133.39 kJ/mol - -analytic -1.8191e+002 -9.1383e-003 7.4822e+003 6.6751e+001 1.2712e+002 -# -Range: 0-200 - -Zn(IO3)2 - Zn(IO3)2 = + 1.0000 Zn++ + 2.0000 IO3- - log_k -5.3193 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(IO3)2 -# Enthalpy of formation: 0 kcal/mol - -Zn(NO3)2:6H2O - Zn(NO3)2:6H2O = + 1.0000 Zn++ + 2.0000 NO3- + 6.0000 H2O - log_k 3.4102 - -delta_H 24.7577 kJ/mol # Calculated enthalpy of reaction Zn(NO3)2:6H2O -# Enthalpy of formation: -2306.8 kJ/mol - -analytic -1.7152e+002 -1.6875e-002 5.6291e+003 6.5094e+001 9.5649e+001 -# -Range: 0-200 - -Zn(OH)2(beta) - Zn(OH)2 +2.0000 H+ = + 1.0000 Zn++ + 2.0000 H2O - log_k 11.9341 - -delta_H -83.2111 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(beta) -# Enthalpy of formation: -641.851 kJ/mol - -analytic -7.7810e+001 -7.8548e-003 7.1994e+003 2.7455e+001 1.2228e+002 -# -Range: 0-200 - -Zn(OH)2(epsilon) - Zn(OH)2 +2.0000 H+ = + 1.0000 Zn++ + 2.0000 H2O - log_k 11.6625 - -delta_H -81.7811 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(epsilon) -# Enthalpy of formation: -643.281 kJ/mol - -analytic -7.7938e+001 -7.8767e-003 7.1282e+003 2.7496e+001 1.2107e+002 -# -Range: 0-200 - -Zn(OH)2(gamma) - Zn(OH)2 +2.0000 H+ = + 1.0000 Zn++ + 2.0000 H2O - log_k 11.8832 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2(gamma) -# Enthalpy of formation: 0 kcal/mol - -Zn2(OH)3Cl - Zn2(OH)3Cl +3.0000 H+ = + 1.0000 Cl- + 2.0000 Zn++ + 3.0000 H2O - log_k 15.2921 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2(OH)3Cl -# Enthalpy of formation: 0 kcal/mol - -Zn2SO4(OH)2 - Zn2SO4(OH)2 +2.0000 H+ = + 1.0000 SO4-- + 2.0000 H2O + 2.0000 Zn++ - log_k 7.5816 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2SO4(OH)2 -# Enthalpy of formation: 0 kcal/mol - -Zn2SiO4 - Zn2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Zn++ - log_k 13.8695 - -delta_H -119.399 kJ/mol # Calculated enthalpy of reaction Zn2SiO4 -# Enthalpy of formation: -1636.75 kJ/mol - -analytic 2.0970e+002 5.3663e-002 -1.2724e+002 -8.5445e+001 -2.2336e+000 -# -Range: 0-200 - -Zn2TiO4 - Zn2TiO4 +4.0000 H+ = + 1.0000 Ti(OH)4 + 2.0000 Zn++ - log_k 12.3273 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2TiO4 -# Enthalpy of formation: -1647.85 kJ/mol - -Zn3(AsO4)2 - Zn3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Zn++ - log_k 9.3122 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn3(AsO4)2 -# Enthalpy of formation: 0 kcal/mol - -Zn3O(SO4)2 - Zn3O(SO4)2 +2.0000 H+ = + 1.0000 H2O + 2.0000 SO4-- + 3.0000 Zn++ - log_k 19.1188 - -delta_H -258.253 kJ/mol # Calculated enthalpy of reaction Zn3O(SO4)2 -# Enthalpy of formation: -2306.95 kJ/mol - -analytic -3.9661e+001 -4.3860e-002 1.1301e+004 1.3709e+001 1.9193e+002 -# -Range: 0-200 - -Zn5(NO3)2(OH)8 - Zn5(NO3)2(OH)8 +8.0000 H+ = + 2.0000 NO3- + 5.0000 Zn++ + 8.0000 H2O - log_k 42.6674 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn5(NO3)2(OH)8 -# Enthalpy of formation: 0 kcal/mol - -ZnBr2 - ZnBr2 = + 1.0000 Zn++ + 2.0000 Br- - log_k 7.5787 - -delta_H -67.7622 kJ/mol # Calculated enthalpy of reaction ZnBr2 -# Enthalpy of formation: -328.63 kJ/mol - -analytic 6.5789e-002 -2.1477e-002 1.9840e+003 2.9302e+000 3.3691e+001 -# -Range: 0-200 - -ZnBr2:2H2O - ZnBr2:2H2O = + 1.0000 Zn++ + 2.0000 Br- + 2.0000 H2O - log_k 5.2999 - -delta_H -30.9268 kJ/mol # Calculated enthalpy of reaction ZnBr2:2H2O -# Enthalpy of formation: -937.142 kJ/mol - -analytic -4.9260e+001 -2.1682e-002 2.4325e+003 2.1360e+001 4.1324e+001 -# -Range: 0-200 - -ZnCO3:H2O - ZnCO3:H2O +1.0000 H+ = + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Zn++ - log_k 0.1398 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3:H2O -# Enthalpy of formation: 0 kcal/mol - -ZnCl2 - ZnCl2 = + 1.0000 Zn++ + 2.0000 Cl- - log_k 7.0880 - -delta_H -72.4548 kJ/mol # Calculated enthalpy of reaction ZnCl2 -# Enthalpy of formation: -415.09 kJ/mol - -analytic -1.6157e+001 -2.5405e-002 2.6505e+003 8.8584e+000 4.5015e+001 -# -Range: 0-200 - -ZnCl2(NH3)2 - ZnCl2(NH3)2 = + 1.0000 Zn++ + 2.0000 Cl- + 2.0000 NH3 - log_k -6.9956 - -delta_H 27.2083 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)2 -# Enthalpy of formation: -677.427 kJ/mol - -analytic -5.9409e+001 -2.2698e-002 -2.9178e+002 2.4308e+001 -4.9341e+000 -# -Range: 0-200 - -ZnCl2(NH3)4 - ZnCl2(NH3)4 = + 1.0000 Zn++ + 2.0000 Cl- + 4.0000 NH3 - log_k -6.6955 - -delta_H 56.2004 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)4 -# Enthalpy of formation: -869.093 kJ/mol - -analytic -9.9769e+001 -1.9793e-002 4.2916e+002 3.9412e+001 7.3223e+000 -# -Range: 0-200 - -ZnCl2(NH3)6 - ZnCl2(NH3)6 = + 1.0000 Zn++ + 2.0000 Cl- + 6.0000 NH3 - log_k -4.7311 - -delta_H 77.4225 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)6 -# Enthalpy of formation: -1052.99 kJ/mol - -analytic -1.3984e+002 -1.6896e-002 1.5559e+003 5.4524e+001 2.6470e+001 -# -Range: 0-200 - -ZnCr2O4 - ZnCr2O4 +8.0000 H+ = + 1.0000 Zn++ + 2.0000 Cr+++ + 4.0000 H2O - log_k 7.9161 - -delta_H -221.953 kJ/mol # Calculated enthalpy of reaction ZnCr2O4 -# Enthalpy of formation: -370.88 kcal/mol - -analytic -1.7603e+002 -1.0217e-002 1.7414e+004 5.1966e+001 2.9577e+002 -# -Range: 0-200 - -ZnF2 - ZnF2 = + 1.0000 Zn++ + 2.0000 F- - log_k -0.4418 - -delta_H -59.8746 kJ/mol # Calculated enthalpy of reaction ZnF2 -# Enthalpy of formation: -764.206 kJ/mol - -analytic -2.6085e+002 -8.4594e-002 9.0240e+003 1.0318e+002 1.4089e+002 -# -Range: 0-300 - -ZnI2 - ZnI2 = + 1.0000 Zn++ + 2.0000 I- - log_k 7.3885 - -delta_H -59.2332 kJ/mol # Calculated enthalpy of reaction ZnI2 -# Enthalpy of formation: -207.957 kJ/mol - -analytic -1.6472e+001 -2.5573e-002 2.0796e+003 9.9013e+000 3.5320e+001 -# -Range: 0-200 - -ZnSO4 - ZnSO4 = + 1.0000 SO4-- + 1.0000 Zn++ - log_k 3.5452 - -delta_H -80.132 kJ/mol # Calculated enthalpy of reaction ZnSO4 -# Enthalpy of formation: -982.855 kJ/mol - -analytic 6.9905e+000 -1.8046e-002 2.2566e+003 -2.2819e+000 3.8318e+001 -# -Range: 0-200 - -ZnSO4:6H2O - ZnSO4:6H2O = + 1.0000 SO4-- + 1.0000 Zn++ + 6.0000 H2O - log_k -1.6846 - -delta_H -0.412008 kJ/mol # Calculated enthalpy of reaction ZnSO4:6H2O -# Enthalpy of formation: -2777.61 kJ/mol - -analytic -1.4506e+002 -1.8736e-002 5.2179e+003 5.3121e+001 8.8657e+001 -# -Range: 0-200 - -ZnSO4:7H2O - ZnSO4:7H2O = + 1.0000 SO4-- + 1.0000 Zn++ + 7.0000 H2O - log_k -1.8683 - -delta_H 14.0417 kJ/mol # Calculated enthalpy of reaction ZnSO4:7H2O -# Enthalpy of formation: -3077.9 kJ/mol - -analytic -1.6943e+002 -1.8833e-002 5.6484e+003 6.2326e+001 9.5975e+001 -# -Range: 0-200 - -ZnSO4:H2O - ZnSO4:H2O = + 1.0000 H2O + 1.0000 SO4-- + 1.0000 Zn++ - log_k -0.5383 - -delta_H -44.2824 kJ/mol # Calculated enthalpy of reaction ZnSO4:H2O -# Enthalpy of formation: -1304.54 kJ/mol - -analytic -1.7908e+001 -1.8228e-002 1.5811e+003 7.0677e+000 2.6856e+001 -# -Range: 0-200 - -ZnSeO3:H2O - ZnSeO3:H2O = + 1.0000 H2O + 1.0000 SeO3-- + 1.0000 Zn++ - log_k -6.7408 - -delta_H -17.9056 kJ/mol # Calculated enthalpy of reaction ZnSeO3:H2O -# Enthalpy of formation: -930.511 kJ/mol - -analytic -1.8569e+001 -1.9929e-002 6.4377e+001 7.0892e+000 1.0996e+000 -# -Range: 0-200 - -Zoisite - Ca2Al3(SiO4)3OH +13.0000 H+ = + 2.0000 Ca++ + 3.0000 Al+++ + 3.0000 SiO2 + 7.0000 H2O - log_k 43.3017 - -delta_H -458.131 kJ/mol # Calculated enthalpy of reaction Zoisite -# Enthalpy of formation: -1643.69 kcal/mol - -analytic 2.5321e+000 -3.5886e-002 1.9902e+004 -6.2443e+000 3.1055e+002 -# -Range: 0-300 - -Zr - Zr +2.0000 H+ +1.0000 O2 = + 1.0000 Zr(OH)2++ - log_k 177.6471 - -delta_H -1078.71 kJ/mol # Calculated enthalpy of reaction Zr -# Enthalpy of formation: 0 kJ/mol - -analytic -2.8360e+001 -1.5214e-002 5.8045e+004 7.8012e+000 -3.0657e+005 -# -Range: 0-300 - -ZrB2 - ZrB2 +3.0000 H+ +2.0000 H2O +0.5000 O2 = + 1.0000 B(OH)3 + 1.0000 BH4- + 1.0000 Zr++++ - log_k 103.4666 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrB2 -# Enthalpy of formation: -326.628 kJ/mol - -ZrC - ZrC +3.0000 H+ +2.0000 O2 = + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Zr++++ - log_k 207.0906 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrC -# Enthalpy of formation: -203.008 kJ/mol - -ZrCl - ZrCl +3.0000 H+ +0.7500 O2 = + 1.0000 Cl- + 1.0000 Zr++++ + 1.5000 H2O - log_k 130.9450 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl -# Enthalpy of formation: -303.211 kJ/mol - -ZrCl2 - ZrCl2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Zr++++ + 2.0000 Cl- - log_k 96.3205 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl2 -# Enthalpy of formation: -531.021 kJ/mol - -ZrCl3 - ZrCl3 +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Zr++++ + 3.0000 Cl- - log_k 62.4492 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl3 -# Enthalpy of formation: -754.997 kJ/mol - -ZrCl4 - ZrCl4 = + 1.0000 Zr++++ + 4.0000 Cl- - log_k 27.9824 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl4 -# Enthalpy of formation: -980.762 kJ/mol - -ZrF4(beta) - ZrF4 = + 1.0000 Zr++++ + 4.0000 F- - log_k -27.7564 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(beta) -# Enthalpy of formation: -1911.26 kJ/mol - -ZrH2 - ZrH2 +4.0000 H+ +1.5000 O2 = + 1.0000 Zr++++ + 3.0000 H2O - log_k 198.3224 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrH2 -# Enthalpy of formation: -168.946 kJ/mol - -ZrN - ZrN +4.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 NH3 + 1.0000 Zr++++ - log_k 59.1271 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrN -# Enthalpy of formation: -365 kJ/mol - -O-phthalic_acid - H2O_phthalate = + 1.0000 O_phthalate-2 + 2.0000 H+ - log_k -9.7755 - -delta_H 0 # Not possible to calculate enthalpy of reaction O-phthalic_acid -# Enthalpy of formation: -186.88 kJ/mol - -analytic 7.3450e+001 1.9477e-002 -3.6511e+003 -3.1035e+001 -6.2027e+001 -# -Range: 0-200 -Br2(l) - Br2 +1.0000 H2O = + 0.5000 O2 + 2.0000 Br- + 2.0000 H+ - log_k -6.5419 - -delta_H 36.7648 kJ/mol # Calculated enthalpy of reaction Br2(l) -# Enthalpy of formation: 0 kJ/mol - -analytic -1.5875e+002 -5.8039e-002 1.5583e+003 6.6381e+001 2.4362e+001 -# -Range: 0-300 - -Hg(l) - Hg +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hg++ - log_k 14.1505 - -delta_H -109.608 kJ/mol # Calculated enthalpy of reaction Hg(l) -# Enthalpy of formation: 0 kcal/mol - -analytic -6.6462e+001 -1.8504e-002 7.3141e+003 2.4888e+001 1.1415e+002 -# -Range: 0-300 - -Ag(g) - Ag +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Ag+ - log_k 51.0924 - -delta_H -319.035 kJ/mol # Calculated enthalpy of reaction Ag(g) -# Enthalpy of formation: 284.9 kJ/mol - -analytic -5.8006e+000 1.7178e-003 1.6809e+004 0.0000e+000 0.0000e+000 -# -Range: 0-200 - -Al(g) - Al +3.0000 H+ +0.7500 O2 = + 1.0000 Al+++ + 1.5000 H2O - log_k 200.6258 - -delta_H -1288.06 kJ/mol # Calculated enthalpy of reaction Al(g) -# Enthalpy of formation: 330 kJ/mol - -analytic 9.6402e+000 -6.9301e-003 6.5270e+004 -1.0461e+001 1.1084e+003 -# -Range: 0-200 - -Am(g) - Am +3.0000 H+ +0.7500 O2 = + 1.0000 Am+++ + 1.5000 H2O - log_k 211.7865 - -delta_H -1320.16 kJ/mol # Calculated enthalpy of reaction Am(g) -# Enthalpy of formation: 283.8 kJ/mol - -analytic -1.4236e+001 -8.7560e-003 6.8166e+004 0.0000e+000 0.0000e+000 -# -Range: 0-300 - -AmF3(g) - AmF3 = + 1.0000 Am+++ + 3.0000 F- - log_k 49.8631 - -delta_H -455.843 kJ/mol # Calculated enthalpy of reaction AmF3(g) -# Enthalpy of formation: -1166.9 kJ/mol - -analytic -4.7209e+001 -3.6440e-002 2.2278e+004 1.3418e+001 3.7833e+002 -# -Range: 0-200 - -Ar(g) - Ar = + 1.0000 Ar - log_k -2.8587 - -delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction Ar(g) -# Enthalpy of formation: 0 kcal/mol - -analytic -7.4387e+000 7.8991e-003 0.0000e+000 0.0000e+000 1.9830e+005 -# -Range: 0-300 - -B(g) - B +1.5000 H2O +0.7500 O2 = + 1.0000 B(OH)3 - log_k 200.8430 - -delta_H -1201.68 kJ/mol # Calculated enthalpy of reaction B(g) -# Enthalpy of formation: 565 kJ/mol - -analytic 1.0834e+002 1.0606e-002 5.8150e+004 -4.2720e+001 9.8743e+002 -# -Range: 0-200 - -BF3(g) - BF3 +3.0000 H2O = + 1.0000 B(OH)3 + 3.0000 F- + 3.0000 H+ - log_k -2.9664 - -delta_H -87.0627 kJ/mol # Calculated enthalpy of reaction BF3(g) -# Enthalpy of formation: -1136 kJ/mol - -analytic 5.2848e+001 -2.4617e-002 -1.8159e+002 -1.9350e+001 -3.1018e+000 -# -Range: 0-200 - -Be(g) - Be +2.0000 H+ +0.5000 O2 = + 1.0000 Be++ + 1.0000 H2O - log_k 361.9343 - -delta_H 0 # Not possible to calculate enthalpy of reaction Be(g) -# Enthalpy of formation: 0 kcal/mol - -Br2(g) - Br2 +1.0000 H2O = + 0.5000 O2 + 2.0000 Br- + 2.0000 H+ - log_k -5.9979 - -delta_H 5.85481 kJ/mol # Calculated enthalpy of reaction Br2(g) -# Enthalpy of formation: 30.91 kJ/mol - -analytic -3.2403e+000 -1.7609e-002 -1.4941e+003 3.0300e+000 -2.5370e+001 -# -Range: 0-200 - -C(g) - C +1.0000 H2O +1.0000 O2 = + 1.0000 H+ + 1.0000 HCO3- - log_k 181.7723 - -delta_H -1108.64 kJ/mol # Calculated enthalpy of reaction C(g) -# Enthalpy of formation: 716.68 kJ/mol - -analytic 1.0485e+002 1.7907e-003 5.2768e+004 -4.0661e+001 8.9605e+002 -# -Range: 0-200 - -C2H4(g) - C2H4 = + 1.0000 C2H4 - log_k -2.3236 - -delta_H -16.4431 kJ/mol # Calculated enthalpy of reaction Ethylene(g) -# Enthalpy of formation: 12.5 kcal/mol - -analytic -7.5368e+000 8.4676e-003 0.0000e+000 0.0000e+000 2.3971e+005 -# -Range: 0-300 - -CH4(g) - CH4 = + 1.0000 CH4 - log_k -2.8502 - -delta_H -13.0959 kJ/mol # Calculated enthalpy of reaction CH4(g) -# Enthalpy of formation: -17.88 kcal/mol - -analytic -2.4027e+001 4.7146e-003 3.7227e+002 6.4264e+000 2.3362e+005 -# -Range: 0-300 - -CO(g) -# CO +1.0000 H2O +0.5000 O2 = + 1.0000 H+ + 1.0000 HCO3- -# log_k 38.6934 -# -analytic -6.1217e+001 -3.1388e-002 1.5283e+004 2.3433e+001 2.3850e+002 -# -Range: 0-300 - CO = CO - log_k -3.0068 - -delta_H -10.4349 kJ/mol # Calculated enthalpy of reaction CO(g) -# Enthalpy of formation: -26.416 kcal/mol - -analytic -8.0849e+000 9.2114e-003 0.0000e+000 0.0000e+000 2.0813e+005 -# -Range: 0-300 - -CO2(g) - CO2 +1.0000 H2O = + 1.0000 H+ + 1.0000 HCO3- - log_k -7.8136 - -delta_H -10.5855 kJ/mol # Calculated enthalpy of reaction CO2(g) -# Enthalpy of formation: -94.051 kcal/mol - -analytic -8.5938e+001 -3.0431e-002 2.0702e+003 3.2427e+001 3.2328e+001 -# -Range: 0-300 - -Ca(g) - Ca +2.0000 H+ +0.5000 O2 = + 1.0000 Ca++ + 1.0000 H2O - log_k 165.0778 - -delta_H -1000.65 kJ/mol # Calculated enthalpy of reaction Ca(g) -# Enthalpy of formation: 177.8 kJ/mol - -analytic -7.3029e+000 -4.8208e-003 5.1822e+004 0.0000e+000 0.0000e+000 -# -Range: 0-200 - -Cd(g) - Cd +2.0000 H+ +0.5000 O2 = + 1.0000 Cd++ + 1.0000 H2O - log_k 70.1363 - -delta_H -467.469 kJ/mol # Calculated enthalpy of reaction Cd(g) -# Enthalpy of formation: 111.8 kJ/mol - -analytic -9.8665e+000 -3.0921e-003 2.4126e+004 0.0000e+000 0.0000e+000 -# -Range: 0-200 - -Cl2(g) - Cl2 +1.0000 H2O = + 0.5000 O2 + 2.0000 Cl- + 2.0000 H+ - log_k 3.0004 - -delta_H -54.3878 kJ/mol # Calculated enthalpy of reaction Cl2(g) -# Enthalpy of formation: 0 kJ/mol - -analytic -1.9456e+001 -2.1491e-002 2.0652e+003 8.8629e+000 3.5076e+001 -# -Range: 0-200 - -Cs(g) - Cs +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Cs+ - log_k 81.2805 - -delta_H -474.413 kJ/mol # Calculated enthalpy of reaction Cs(g) -# Enthalpy of formation: 76.5 kJ/mol - -analytic 4.1676e+001 9.1952e-003 2.3401e+004 -1.6824e+001 3.9736e+002 -# -Range: 0-200 - -Cu(g) - Cu +2.0000 H+ +0.5000 O2 = + 1.0000 Cu++ + 1.0000 H2O - log_k 83.6618 - -delta_H -551.483 kJ/mol # Calculated enthalpy of reaction Cu(g) -# Enthalpy of formation: 337.4 kJ/mol - -analytic -1.1249e+001 -2.7585e-003 2.8541e+004 0.0000e+000 0.0000e+000 -# -Range: 0-200 - -F2(g) - F2 +1.0000 H2O = + 0.5000 O2 + 2.0000 F- + 2.0000 H+ - log_k 55.7197 - -delta_H -390.924 kJ/mol # Calculated enthalpy of reaction F2(g) -# Enthalpy of formation: 0 kJ/mol - -analytic -3.2664e+001 -2.1035e-002 1.9974e+004 1.1174e+001 3.3920e+002 -# -Range: 0-200 - -H2(g) -# H2 +0.5000 O2 = + 1.0000 H2O -# log_k 43.0016 -# -analytic -1.1609e+001 -3.7580e-003 1.5068e+004 2.4198e+000 -7.0997e+004 -# -Range: 0-300 - H2 = H2 - log_k -3.1050 - -delta_H -4.184 kJ/mol # Calculated enthalpy of reaction H2(g) -# Enthalpy of formation: 0 kcal/mol - -analytic -9.3114e+000 4.6473e-003 -4.9335e+001 1.4341e+000 1.2815e+005 -# -Range: 0-300 - -H2O(g) - H2O = + 1.0000 H2O - log_k 1.5854 - -delta_H -43.4383 kJ/mol # Calculated enthalpy of reaction H2O(g) -# Enthalpy of formation: -57.935 kcal/mol - -analytic -1.4782e+001 1.0752e-003 2.7519e+003 2.7548e+000 4.2945e+001 -# -Range: 0-300 - -H2S(g) - H2S = + 1.0000 H+ + 1.0000 HS- - log_k -7.9759 - -delta_H 4.5229 kJ/mol # Calculated enthalpy of reaction H2S(g) -# Enthalpy of formation: -4.931 kcal/mol - -analytic -9.7354e+001 -3.1576e-002 1.8285e+003 3.7440e+001 2.8560e+001 -# -Range: 0-300 - -HBr(g) - HBr = + 1.0000 Br- + 1.0000 H+ - log_k 8.8815 - -delta_H -85.2134 kJ/mol # Calculated enthalpy of reaction HBr(g) -# Enthalpy of formation: -36.29 kJ/mol - -analytic 8.1303e+000 -6.6641e-003 3.3951e+003 -3.4973e+000 5.7651e+001 -# -Range: 0-200 - -HCl(g) - HCl = + 1.0000 Cl- + 1.0000 H+ - log_k 6.3055 - -delta_H -74.7697 kJ/mol # Calculated enthalpy of reaction HCl(g) -# Enthalpy of formation: -92.31 kJ/mol - -analytic -2.8144e-001 -8.6776e-003 3.0668e+003 -4.5105e-001 5.2078e+001 -# -Range: 0-200 - -HF(g) - HF = + 1.0000 F- + 1.0000 H+ - log_k 1.1126 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g) -# Enthalpy of formation: 619.234 kJ/mol - -analytic -8.5783e+000 -8.8440e-003 2.6279e+003 1.4180e+000 4.4628e+001 -# -Range: 0-200 - -HI(g) - HI = + 1.0000 H+ + 1.0000 I- - log_k 9.3944 - -delta_H -83.4024 kJ/mol # Calculated enthalpy of reaction HI(g) -# Enthalpy of formation: 26.5 kJ/mol - -analytic 5.8250e-003 -8.7146e-003 3.5728e+003 0.0000e+000 0.0000e+000 -# -Range: 0-200 - -He(g) - He = + 1.0000 He - log_k -3.4143 - -delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction He(g) -# Enthalpy of formation: 0 kcal/mol - -analytic -1.3402e+001 4.6358e-003 1.8295e+002 2.8070e+000 9.3373e+004 -# -Range: 0-300 - -Hf(g) - Hf +4.0000 H+ +1.0000 O2 = + 1.0000 Hf++++ + 2.0000 H2O - log_k 290.9782 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g) -# Enthalpy of formation: 0 kJ/mol - -Hg(g) - Hg +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hg++ - log_k 19.7290 - -delta_H -170.988 kJ/mol # Calculated enthalpy of reaction Hg(g) -# Enthalpy of formation: 61.38 kJ/mol - -analytic -1.6232e+001 -3.2863e-003 8.9831e+003 2.7505e+000 1.5255e+002 -# -Range: 0-200 - -I2(g) - I2 +1.0000 H2O = + 0.5000 O2 + 2.0000 H+ + 2.0000 I- - log_k -21.4231 - -delta_H 103.547 kJ/mol # Calculated enthalpy of reaction I2(g) -# Enthalpy of formation: 62.42 kJ/mol - -analytic -2.0271e+001 -2.1890e-002 -6.0267e+003 1.0339e+001 -1.0233e+002 -# -Range: 0-200 - -K(g) - K +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 K+ - log_k 81.5815 - -delta_H -481.055 kJ/mol # Calculated enthalpy of reaction K(g) -# Enthalpy of formation: 89 kJ/mol - -analytic 1.0278e+001 3.0700e-003 2.4729e+004 -5.0763e+000 4.1994e+002 -# -Range: 0-200 - -Kr(g) - Kr = + 1.0000 Kr - log_k -2.6051 - -delta_H -15.2716 kJ/mol # Calculated enthalpy of reaction Kr(g) -# Enthalpy of formation: 0 kcal/mol - -analytic -2.1251e+001 4.8308e-003 4.2971e+002 5.3591e+000 2.2304e+005 -# -Range: 0-300 - -Li(g) - Li +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Li+ - log_k 94.9423 - -delta_H -577.639 kJ/mol # Calculated enthalpy of reaction Li(g) -# Enthalpy of formation: 159.3 kJ/mol - -analytic -2.5692e+001 -1.4385e-003 3.0936e+004 6.9899e+000 5.2535e+002 -# -Range: 0-200 - -Mg(g) - Mg +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Mg++ - log_k 142.2494 - -delta_H -892.831 kJ/mol # Calculated enthalpy of reaction Mg(g) -# Enthalpy of formation: 147.1 kJ/mol - -analytic -1.3470e+000 -7.7402e-004 4.5992e+004 -4.2207e+000 7.8101e+002 -# -Range: 0-200 - -N2(g) -# N2 +3.0000 H2O = + 1.5000 O2 + 2.0000 NH3 -# log_k -119.6473 -# -analytic 2.4168e+001 1.6489e-002 -3.6869e+004 -1.1181e+001 2.3178e+005 -# -Range: 0-300 - N2 = N2 - log_k -3.1864 - -delta_H -10.4391 kJ/mol # Calculated enthalpy of reaction N2(g) -# Enthalpy of formation: 0 kcal/mol - -analytic -7.6452e+000 7.9606e-003 0.0000e+000 0.0000e+000 1.8604e+005 -# -Range: 0-300 -NH3(g) - NH3 = + 1.0000 NH3 - log_k 1.7966 - -delta_H -35.2251 kJ/mol # Calculated enthalpy of reaction NH3(g) -# Enthalpy of formation: -11.021 kcal/mol - -analytic -1.8758e+001 3.3670e-004 2.5113e+003 4.8619e+000 3.9192e+001 -# -Range: 0-300 - -NO(g) - NO +0.5000 H2O +0.2500 O2 = + 1.0000 H+ + 1.0000 NO2- - log_k 0.7554 - -delta_H -48.8884 kJ/mol # Calculated enthalpy of reaction NO(g) -# Enthalpy of formation: 90.241 kJ/mol - -analytic 8.2147e+000 -1.2708e-001 -6.0593e+003 2.0504e+001 -9.4551e+001 -# -Range: 0-300 - -NO2(g) - NO2 +0.5000 H2O +0.2500 O2 = + 1.0000 H+ + 1.0000 NO3- - log_k 8.3673 - -delta_H -94.0124 kJ/mol # Calculated enthalpy of reaction NO2(g) -# Enthalpy of formation: 33.154 kJ/mol - -analytic 9.4389e+001 -2.7511e-001 -1.6783e+004 2.1127e+001 -2.6191e+002 -# -Range: 0-300 - -Na(g) - Na +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Na+ - log_k 80.8640 - -delta_H -487.685 kJ/mol # Calculated enthalpy of reaction Na(g) -# Enthalpy of formation: 107.5 kJ/mol - -analytic -6.0156e+000 2.4712e-003 2.5682e+004 0.0000e+000 0.0000e+000 -# -Range: 0-200 - -Ne(g) - Ne = + 1.0000 Ne - log_k -3.3462 - -delta_H -3.64008 kJ/mol # Calculated enthalpy of reaction Ne(g) -# Enthalpy of formation: 0 kcal/mol - -analytic -6.5169e+000 6.3991e-003 0.0000e+000 0.0000e+000 1.1271e+005 -# -Range: 0-300 - -O2(g) - O2 = + 1.0000 O2 - log_k -2.8983 - -delta_H -12.1336 kJ/mol # Calculated enthalpy of reaction O2(g) -# Enthalpy of formation: 0 kcal/mol - -analytic -7.5001e+000 7.8981e-003 0.0000e+000 0.0000e+000 2.0027e+005 -# -Range: 0-300 - -Pb(g) - Pb +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Pb++ - log_k 75.6090 - -delta_H -474.051 kJ/mol # Calculated enthalpy of reaction Pb(g) -# Enthalpy of formation: 195.2 kJ/mol - -analytic 2.5752e+001 2.1307e-003 2.3397e+004 -1.1825e+001 3.9730e+002 -# -Range: 0-200 - -Rb(g) - Rb +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Rb+ - log_k 80.4976 - -delta_H -471.909 kJ/mol # Calculated enthalpy of reaction Rb(g) -# Enthalpy of formation: 80.9 kJ/mol - -analytic 2.6839e+001 5.9775e-003 2.3720e+004 -1.1189e+001 4.0279e+002 -# -Range: 0-200 - -Rn(g) - Rn = + 1.0000 Rn - log_k -2.0451 - -delta_H -20.92 kJ/mol # Calculated enthalpy of reaction Rn(g) -# Enthalpy of formation: 0 kcal/mol - -analytic -3.0258e+001 4.9893e-003 1.4118e+002 8.8798e+000 3.8095e+005 -# -Range: 0-300 - -RuCl3(g) - RuCl3 = + 1.0000 Ru+++ + 3.0000 Cl- - log_k 41.5503 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3(g) -# Enthalpy of formation: 16.84 kJ/mol - -RuO3(g) - RuO3 +1.0000 H2O = + 1.0000 RuO4-- + 2.0000 H+ - log_k 2.3859 - -delta_H -100.369 kJ/mol # Calculated enthalpy of reaction RuO3(g) -# Enthalpy of formation: -70.868 kJ/mol - -analytic 1.1106e+002 1.7191e-002 6.8526e+002 -4.6922e+001 1.1598e+001 -# -Range: 0-200 - -S2(g) - S2 +2.0000 H2O = + 0.5000 SO4-- + 1.5000 HS- + 2.5000 H+ - log_k -7.1449 - -delta_H -35.656 kJ/mol # Calculated enthalpy of reaction S2(g) -# Enthalpy of formation: 30.681 kcal/mol - -analytic -1.8815e+002 -7.7069e-002 4.8816e+003 7.5802e+001 7.6228e+001 -# -Range: 0-300 - -SO2(g) - SO2 = SO2 - log_k 0.1700 - -delta_H 0 # Not possible to calculate enthalpy of reaction SO2(g) -# Enthalpy of formation: 0 kcal/mol - -analytic -2.0205e+001 2.8861e-003 1.4862e+003 5.2958e+000 1.2721e+005 -# -Range: 0-300 - -Si(g) - Si +1.0000 O2 = + 1.0000 SiO2 - log_k 219.9509 - -delta_H -1315.57 kJ/mol # Calculated enthalpy of reaction Si(g) -# Enthalpy of formation: 450 kJ/mol - -analytic 4.1998e+002 8.0113e-002 5.4468e+004 -1.6433e+002 9.2480e+002 -# -Range: 0-200 - -SiF4(g) - SiF4 +2.0000 H2O = + 1.0000 SiO2 + 4.0000 F- + 4.0000 H+ - log_k -15.1931 - -delta_H -32.4123 kJ/mol # Calculated enthalpy of reaction SiF4(g) -# Enthalpy of formation: -1615 kJ/mol - -analytic 3.4941e+002 3.3668e-002 -1.2780e+004 -1.3410e+002 -2.1714e+002 -# -Range: 0-200 - -Sn(g) - Sn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Sn++ - log_k 94.5019 - -delta_H -589.758 kJ/mol # Calculated enthalpy of reaction Sn(g) -# Enthalpy of formation: 301.2 kJ/mol - -analytic 1.4875e+001 -5.6877e-005 2.9728e+004 -8.1131e+000 5.0482e+002 -# -Range: 0-200 - -Tc2O7(g) - Tc2O7 +1.0000 H2O = + 2.0000 H+ + 2.0000 TcO4- - log_k 21.3593 - -delta_H -158.131 kJ/mol # Calculated enthalpy of reaction Tc2O7(g) -# Enthalpy of formation: -988.569 kJ/mol - -analytic 7.4140e+001 1.5668e-002 5.6360e+003 -3.0860e+001 9.5682e+001 -# -Range: 0-200 - -Th(g) - Th +4.0000 H+ +1.0000 O2 = + 1.0000 Th++++ + 2.0000 H2O - log_k 307.8413 - -delta_H -1930.56 kJ/mol # Calculated enthalpy of reaction Th(g) -# Enthalpy of formation: 602 kJ/mol - -analytic 1.8496e+001 2.7318e-003 9.8807e+004 -1.7332e+001 1.6779e+003 -# -Range: 0-200 - -Ti(g) - Ti +2.0000 H2O +1.0000 O2 = + 1.0000 Ti(OH)4 - log_k 224.3510 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ti(g) -# Enthalpy of formation: 473 kJ/mol - -TiBr4(g) - TiBr4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 Br- + 4.0000 H+ - log_k 36.6695 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4(g) -# Enthalpy of formation: -549.339 kJ/mol - -TiCl4(g) - TiCl4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 Cl- + 4.0000 H+ - log_k 28.0518 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl4(g) -# Enthalpy of formation: -763.2 kJ/mol - -TiO(g) - TiO +2.0000 H2O +0.5000 O2 = + 1.0000 Ti(OH)4 - log_k 145.5711 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiO(g) -# Enthalpy of formation: 17.144 kJ/mol - -U(g) - U +2.0000 H+ +1.5000 O2 = + 1.0000 H2O + 1.0000 UO2++ - log_k 298.3441 - -delta_H -1819.64 kJ/mol # Calculated enthalpy of reaction U(g) -# Enthalpy of formation: 533 kJ/mol - -analytic 3.7536e+001 -6.3804e-003 9.2048e+004 -1.8614e+001 1.4363e+003 -# -Range: 0-300 - -U2Cl10(g) - U2Cl10 +4.0000 H2O = + 2.0000 UO2+ + 8.0000 H+ + 10.0000 Cl- - log_k 82.7621 - -delta_H -609.798 kJ/mol # Calculated enthalpy of reaction U2Cl10(g) -# Enthalpy of formation: -1967.9 kJ/mol - -analytic -7.5513e+002 -3.0070e-001 4.5824e+004 3.1267e+002 7.1526e+002 -# -Range: 0-300 - -U2Cl8(g) - U2Cl8 = + 2.0000 U++++ + 8.0000 Cl- - log_k 82.4059 - -delta_H -769.437 kJ/mol # Calculated enthalpy of reaction U2Cl8(g) -# Enthalpy of formation: -1749.6 kJ/mol - -analytic -7.4441e+002 -2.6943e-001 5.4358e+004 2.9287e+002 8.4843e+002 -# -Range: 0-300 - -U2F10(g) - U2F10 +4.0000 H2O = + 2.0000 UO2+ + 8.0000 H+ + 10.0000 F- - log_k -12.2888 - -delta_H -239.377 kJ/mol # Calculated enthalpy of reaction U2F10(g) -# Enthalpy of formation: -4021 kJ/mol - -analytic -9.1542e+002 -3.2040e-001 3.1047e+004 3.6143e+002 4.8473e+002 -# -Range: 0-300 - -UBr(g) - UBr +1.0000 O2 = + 1.0000 Br- + 1.0000 UO2+ - log_k 224.8412 - -delta_H -1381.5 kJ/mol # Calculated enthalpy of reaction UBr(g) -# Enthalpy of formation: 247 kJ/mol - -analytic -3.1193e+002 -6.3059e-002 8.7633e+004 1.1032e+002 -1.0104e+006 -# -Range: 0-300 - -UBr2(g) - UBr2 +1.0000 O2 = + 1.0000 UO2++ + 2.0000 Br- - log_k 192.6278 - -delta_H -1218.87 kJ/mol # Calculated enthalpy of reaction UBr2(g) -# Enthalpy of formation: -31 kJ/mol - -analytic -1.2277e+002 -6.4613e-002 6.4196e+004 4.8209e+001 1.0018e+003 -# -Range: 0-300 - -UBr3(g) - UBr3 = + 1.0000 U+++ + 3.0000 Br- - log_k 67.8918 - -delta_H -489.61 kJ/mol # Calculated enthalpy of reaction UBr3(g) -# Enthalpy of formation: -364 kJ/mol - -analytic -2.5784e+002 -9.7583e-002 3.0225e+004 1.0240e+002 4.7171e+002 -# -Range: 0-300 - -UBr4(g) - UBr4 = + 1.0000 U++++ + 4.0000 Br- - log_k 54.2926 - -delta_H -467.113 kJ/mol # Calculated enthalpy of reaction UBr4(g) -# Enthalpy of formation: -610.1 kJ/mol - -analytic -3.5205e+002 -1.2867e-001 3.0898e+004 1.3781e+002 4.8223e+002 -# -Range: 0-300 - -UBr5(g) - UBr5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Br- - log_k 61.4272 - -delta_H -423.222 kJ/mol # Calculated enthalpy of reaction UBr5(g) -# Enthalpy of formation: -637.745 kJ/mol - -analytic -3.4693e+002 -1.4298e-001 2.8151e+004 1.4406e+002 4.3938e+002 -# -Range: 0-300 - -UCl(g) - UCl +1.0000 O2 = + 1.0000 Cl- + 1.0000 UO2+ - log_k 221.7887 - -delta_H -1368.27 kJ/mol # Calculated enthalpy of reaction UCl(g) -# Enthalpy of formation: 188.2 kJ/mol - -analytic -4.1941e+001 -2.7879e-002 7.0800e+004 1.3954e+001 1.1048e+003 -# -Range: 0-300 - -UCl2(g) - UCl2 +1.0000 O2 = + 1.0000 UO2++ + 2.0000 Cl- - log_k 183.7912 - -delta_H -1178.03 kJ/mol # Calculated enthalpy of reaction UCl2(g) -# Enthalpy of formation: -163 kJ/mol - -analytic -1.3677e+002 -6.7829e-002 6.2413e+004 5.3100e+001 9.7394e+002 -# -Range: 0-300 - -UCl3(g) - UCl3 = + 1.0000 U+++ + 3.0000 Cl- - log_k 58.6335 - -delta_H -453.239 kJ/mol # Calculated enthalpy of reaction UCl3(g) -# Enthalpy of formation: -537.1 kJ/mol - -analytic -2.7942e+002 -1.0243e-001 2.8859e+004 1.0982e+002 4.5040e+002 -# -Range: 0-300 - -UCl4(g) - UCl4 = + 1.0000 U++++ + 4.0000 Cl- - log_k 46.3988 - -delta_H -441.419 kJ/mol # Calculated enthalpy of reaction UCl4(g) -# Enthalpy of formation: -818.1 kJ/mol - -analytic -3.7971e+002 -1.3504e-001 3.0243e+004 1.4746e+002 4.7202e+002 -# -Range: 0-300 - -UCl5(g) - UCl5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Cl- - log_k 54.5311 - -delta_H -406.349 kJ/mol # Calculated enthalpy of reaction UCl5(g) -# Enthalpy of formation: -882.5 kJ/mol - -analytic -3.8234e+002 -1.5109e-001 2.8170e+004 1.5654e+002 4.3968e+002 -# -Range: 0-300 - -UCl6(g) - UCl6 +2.0000 H2O = + 1.0000 UO2++ + 4.0000 H+ + 6.0000 Cl- - log_k 63.4791 - -delta_H -462.301 kJ/mol # Calculated enthalpy of reaction UCl6(g) -# Enthalpy of formation: -987.5 kJ/mol - -analytic -4.7128e+002 -1.9133e-001 3.2528e+004 1.9503e+002 5.0771e+002 -# -Range: 0-300 - -UF(g) - UF +1.0000 O2 = + 1.0000 F- + 1.0000 UO2+ - log_k 206.2684 - -delta_H -1296.34 kJ/mol # Calculated enthalpy of reaction UF(g) -# Enthalpy of formation: -52 kJ/mol - -analytic -6.1248e+001 -3.0360e-002 6.7619e+004 2.0095e+001 1.0551e+003 -# -Range: 0-300 - -UF2(g) - UF2 +1.0000 O2 = + 1.0000 UO2++ + 2.0000 F- - log_k 172.3563 - -delta_H -1147.56 kJ/mol # Calculated enthalpy of reaction UF2(g) -# Enthalpy of formation: -530 kJ/mol - -analytic -4.3462e+002 -1.0881e-001 7.6778e+004 1.5835e+002 -8.8536e+005 -# -Range: 0-300 - -UF3(g) - UF3 = + 1.0000 U+++ + 3.0000 F- - log_k 47.2334 - -delta_H -440.943 kJ/mol # Calculated enthalpy of reaction UF3(g) -# Enthalpy of formation: -1054.2 kJ/mol - -analytic -3.3058e+002 -1.0866e-001 2.9694e+004 1.2551e+002 4.6344e+002 -# -Range: 0-300 - -UF4(g) - UF4 = + 1.0000 U++++ + 4.0000 F- - log_k 14.5980 - -delta_H -331.39 kJ/mol # Calculated enthalpy of reaction UF4(g) -# Enthalpy of formation: -1601.2 kJ/mol - -analytic -4.4692e+002 -1.4314e-001 2.6427e+004 1.6791e+002 4.1250e+002 -# -Range: 0-300 - -UF5(g) - UF5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 F- - log_k 6.3801 - -delta_H -220.188 kJ/mol # Calculated enthalpy of reaction UF5(g) -# Enthalpy of formation: -1910 kJ/mol - -analytic -4.6981e+002 -1.6177e-001 2.0986e+004 1.8345e+002 3.2760e+002 -# -Range: 0-300 - -UF6(g) - UF6 +2.0000 H2O = + 1.0000 UO2++ + 4.0000 H+ + 6.0000 F- - log_k 18.2536 - -delta_H -310.809 kJ/mol # Calculated enthalpy of reaction UF6(g) -# Enthalpy of formation: -2148.6 kJ/mol - -analytic -5.7661e+002 -2.0409e-001 2.7680e+004 2.2743e+002 4.3209e+002 -# -Range: 0-300 - -UI(g) - UI +1.0000 O2 = + 1.0000 I- + 1.0000 UO2+ - log_k 230.8161 - -delta_H -1410.9 kJ/mol # Calculated enthalpy of reaction UI(g) -# Enthalpy of formation: 341 kJ/mol - -analytic -3.5819e+001 -2.6631e-002 7.2899e+004 1.2133e+001 1.1375e+003 -# -Range: 0-300 - -UI2(g) - UI2 +1.0000 O2 = + 1.0000 UO2++ + 2.0000 I- - log_k 194.5395 - -delta_H -1220.67 kJ/mol # Calculated enthalpy of reaction UI2(g) -# Enthalpy of formation: 100 kJ/mol - -analytic -3.3543e+002 -9.5116e-002 7.6218e+004 1.2543e+002 -6.8683e+005 -# -Range: 0-300 - -UI3(g) - UI3 = + 1.0000 U+++ + 3.0000 I- - log_k 75.6033 - -delta_H -519.807 kJ/mol # Calculated enthalpy of reaction UI3(g) -# Enthalpy of formation: -140 kJ/mol - -analytic -2.6095e+002 -9.8782e-002 3.1972e+004 1.0456e+002 4.9897e+002 -# -Range: 0-300 - -UI4(g) - UI4 = + 1.0000 U++++ + 4.0000 I- - log_k 64.3272 - -delta_H -510.01 kJ/mol # Calculated enthalpy of reaction UI4(g) -# Enthalpy of formation: -308.8 kJ/mol - -analytic -3.5645e+002 -1.3022e-001 3.3347e+004 1.4051e+002 5.2046e+002 -# -Range: 0-300 - -UO(g) - UO +2.0000 H+ +1.0000 O2 = + 1.0000 H2O + 1.0000 UO2++ - log_k 211.6585 - -delta_H -1323.2 kJ/mol # Calculated enthalpy of reaction UO(g) -# Enthalpy of formation: 30.5 kJ/mol - -analytic -1.8007e+002 -3.1985e-002 7.8469e+004 5.8892e+001 -6.8071e+005 -# -Range: 0-300 - -UO2(g) - UO2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 UO2++ - log_k 125.6027 - -delta_H -820.972 kJ/mol # Calculated enthalpy of reaction UO2(g) -# Enthalpy of formation: -477.8 kJ/mol - -analytic -5.2789e+000 -3.5754e-003 4.2074e+004 -3.7117e+000 6.5653e+002 -# -Range: 0-300 - -UO2Cl2(g) - UO2Cl2 = + 1.0000 UO2++ + 2.0000 Cl- - log_k 47.9630 - -delta_H -381.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2(g) -# Enthalpy of formation: -971.6 kJ/mol - -analytic -1.8035e+002 -6.5574e-002 2.3064e+004 6.8894e+001 3.5994e+002 -# -Range: 0-300 - -UO2F2(g) - UO2F2 = + 1.0000 UO2++ + 2.0000 F- - log_k 34.6675 - -delta_H -337.195 kJ/mol # Calculated enthalpy of reaction UO2F2(g) -# Enthalpy of formation: -1352.5 kJ/mol - -analytic -2.1498e+002 -6.9882e-002 2.1774e+004 7.9780e+001 3.3983e+002 -# -Range: 0-300 - -UO3(g) - UO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 UO2++ - log_k 70.9480 - -delta_H -505.638 kJ/mol # Calculated enthalpy of reaction UO3(g) -# Enthalpy of formation: -799.2 kJ/mol - -analytic -3.2820e+001 -2.6807e-003 2.6914e+004 5.7767e+000 4.1997e+002 -# -Range: 0-300 - -UOF4(g) - UOF4 +1.0000 H2O = + 1.0000 UO2++ + 2.0000 H+ + 4.0000 F- - log_k 24.2848 - -delta_H -312.552 kJ/mol # Calculated enthalpy of reaction UOF4(g) -# Enthalpy of formation: -1762 kJ/mol - -analytic -3.9592e+002 -1.3699e-001 2.4127e+004 1.5359e+002 3.7660e+002 -# -Range: 0-300 - -Xe(g) - Xe = + 1.0000 Xe - log_k -2.3640 - -delta_H -18.8698 kJ/mol # Calculated enthalpy of reaction Xe(g) -# Enthalpy of formation: 0 kcal/mol - -analytic -2.0636e+001 5.1389e-003 2.0490e+002 5.1913e+000 2.8556e+005 -# -Range: 0-300 - -Zn(g) - Zn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Zn++ - log_k 85.4140 - -delta_H -563.557 kJ/mol # Calculated enthalpy of reaction Zn(g) -# Enthalpy of formation: 130.4 kJ/mol - -analytic -1.0898e+001 -3.9871e-003 2.9068e+004 0.0000e+000 0.0000e+000 -# -Range: 0-200 - -Zr(g) - Zr +4.0000 H+ +1.0000 O2 = + 1.0000 Zr++++ + 2.0000 H2O - log_k 277.1324 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(g) -# Enthalpy of formation: 608.948 kJ/mol - -ZrF4(g) - ZrF4 = + 1.0000 Zr++++ + 4.0000 F- - log_k 142.9515 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(g) -# Enthalpy of formation: -858.24 kJ/mol - -EXCHANGE_MASTER_SPECIES - X X- -EXCHANGE_SPECIES - X- = X- - log_k 0.0 - - Na+ + X- = NaX - log_k 0.0 - -llnl_gamma 4.0 - - K+ + X- = KX - log_k 0.7 - -llnl_gamma 3.0 - delta_h -4.3 # Jardine & Sparks, 1984 - - Li+ + X- = LiX - log_k -0.08 - -llnl_gamma 6.0 - delta_h 1.4 # Merriam & Thomas, 1956 - - NH4+ + X- = NH4X - log_k 0.6 - -llnl_gamma 2.5 - delta_h -2.4 # Laudelout et al., 1968 - - Ca+2 + 2X- = CaX2 - log_k 0.8 - -llnl_gamma 6.0 - delta_h 7.2 # Van Bladel & Gheyl, 1980 - - Mg+2 + 2X- = MgX2 - log_k 0.6 - -llnl_gamma 8.0 - delta_h 7.4 # Laudelout et al., 1968 - - Sr+2 + 2X- = SrX2 - log_k 0.91 - -llnl_gamma 5.0 - delta_h 5.5 # Laudelout et al., 1968 - - Ba+2 + 2X- = BaX2 - log_k 0.91 - -llnl_gamma 5.0 - delta_h 4.5 # Laudelout et al., 1968 - - Mn+2 + 2X- = MnX2 - log_k 0.52 - -llnl_gamma 6.0 - - Fe+2 + 2X- = FeX2 - log_k 0.44 - -llnl_gamma 6.0 - - Cu+2 + 2X- = CuX2 - log_k 0.6 - -llnl_gamma 6.0 - - Zn+2 + 2X- = ZnX2 - log_k 0.8 - -llnl_gamma 6.0 - - Cd+2 + 2X- = CdX2 - log_k 0.8 - -llnl_gamma 5.0 - - Pb+2 + 2X- = PbX2 - log_k 1.05 - -llnl_gamma 4.5 - - Al+3 + 3X- = AlX3 - log_k 0.41 - -llnl_gamma 9.0 - - AlOH+2 + 2X- = AlOHX2 - log_k 0.89 - -llnl_gamma 4.5 - -SURFACE_MASTER_SPECIES - Hfo_s Hfo_sOH - Hfo_w Hfo_wOH -SURFACE_SPECIES -# All surface data from -# Dzombak and Morel, 1990 -# -# -# Acid-base data from table 5.7 -# -# strong binding site--Hfo_s, - - Hfo_sOH = Hfo_sOH - log_k 0.0 - - Hfo_sOH + H+ = Hfo_sOH2+ - log_k 7.29 # = pKa1,int - - Hfo_sOH = Hfo_sO- + H+ - log_k -8.93 # = -pKa2,int - -# weak binding site--Hfo_w - - Hfo_wOH = Hfo_wOH - log_k 0.0 - - Hfo_wOH + H+ = Hfo_wOH2+ - log_k 7.29 # = pKa1,int - - Hfo_wOH = Hfo_wO- + H+ - log_k -8.93 # = -pKa2,int - -############################################### -# CATIONS # -############################################### -# -# Cations from table 10.1 or 10.5 -# -# Calcium - Hfo_sOH + Ca+2 = Hfo_sOHCa+2 - log_k 4.97 - - Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ - log_k -5.85 -# Strontium - Hfo_sOH + Sr+2 = Hfo_sOHSr+2 - log_k 5.01 - - Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ - log_k -6.58 - - Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+ - log_k -17.60 -# Barium - Hfo_sOH + Ba+2 = Hfo_sOHBa+2 - log_k 5.46 - - Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ - log_k -7.2 # table 10.5 -# -# Cations from table 10.2 -# -# Cadmium - Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ - log_k 0.47 - - Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ - log_k -2.91 -# Zinc - Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ - log_k 0.99 - - Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ - log_k -1.99 -# Copper - Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ - log_k 2.89 - - Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ - log_k 0.6 # table 10.5 -# Lead - Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ - log_k 4.65 - - Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ - log_k 0.3 # table 10.5 -# -# Derived constants table 10.5 -# -# Magnesium - Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+ - log_k -4.6 -# Manganese - Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ - log_k -0.4 # table 10.5 - - Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ - log_k -3.5 # table 10.5 -# Iron - Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ - log_k 0.7 # LFER using table 10.5 - - Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ - log_k -2.5 # LFER using table 10.5 - -############################################### -# ANIONS # -############################################### -# -# Anions from table 10.6 -# -# Phosphate - Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O - log_k 31.29 - - Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O - log_k 25.39 - - Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O - log_k 17.72 -# -# Anions from table 10.7 -# -# Borate - Hfo_wOH + B(OH)3 = Hfo_wH2BO3 + H2O - log_k 0.62 -# -# Anions from table 10.8 -# -# Sulfate - Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O - log_k 7.78 - - Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 - log_k 0.79 -# -# Derived constants table 10.10 -# - Hfo_wOH + F- + H+ = Hfo_wF + H2O - log_k 8.7 - - Hfo_wOH + F- = Hfo_wOHF- - log_k 1.6 -# -# Carbonate: Van Geen et al., 1994 reoptimized for HFO -# 0.15 g HFO/L has 0.344 mM sites == 2 g of Van Geen's Goethite/L -# -# Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O -# log_k 12.56 -# -# Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O -# log_k 20.62 - -# 9/19/96 -# Added analytical expression for H2S, NH3, KSO4. -# Added species CaHSO4+. -# Added delta H for Goethite. - -RATES - -########### -#K-feldspar -########### -# -# Sverdrup, H.U., 1990, The kinetics of base cation release due to -# chemical weathering: Lund University Press, Lund, 246 p. -# -# Example of KINETICS data block for K-feldspar rate: -# KINETICS 1 -# K-feldspar -# -m0 2.16 # 10% K-fsp, 0.1 mm cubes -# -m 1.94 -# -parms 1.36e4 0.1 - -K-feldspar - -start - 1 rem specific rate from Sverdrup, 1990, in kmol/m2/s - 2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw) - 3 rem parm(2) = corrects for field rate relative to lab rate - 4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298) - - 10 dif_temp = 1/TK - 1/298 - 20 pk_H = 12.5 + 3134 * dif_temp - 30 pk_w = 15.3 + 1838 * dif_temp - 40 pk_OH = 14.2 + 3134 * dif_temp - 50 pk_CO2 = 14.6 + 1677 * dif_temp - #60 pk_org = 13.9 + 1254 * dif_temp # rate increase with DOC - 70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3 - 71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 - #72 rate = rate + 10^-pk_org * TOT("Doc")^0.4 - 80 moles = parm(1) * parm(2) * rate * (1 - SR("K-feldspar")) * time - 81 rem decrease rate on precipitation - 90 if SR("K-feldspar") > 1 then moles = moles * 0.1 - 100 save moles - -end - -########### -#Albite -########### -# -# Sverdrup, H.U., 1990, The kinetics of base cation release due to -# chemical weathering: Lund University Press, Lund, 246 p. -# -# Example of KINETICS data block for Albite rate: -# KINETICS 1 -# Albite -# -m0 0.43 # 2% Albite, 0.1 mm cubes -# -parms 2.72e3 0.1 - -Albite - -start - 1 rem specific rate from Sverdrup, 1990, in kmol/m2/s - 2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw) - 3 rem parm(2) = corrects for field rate relative to lab rate - 4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298) - - 10 dif_temp = 1/TK - 1/298 - 20 pk_H = 12.5 + 3359 * dif_temp - 30 pk_w = 14.8 + 2648 * dif_temp - 40 pk_OH = 13.7 + 3359 * dif_temp - #41 rem ^12.9 in Sverdrup, but larger than for oligoclase... - 50 pk_CO2 = 14.0 + 1677 * dif_temp - #60 pk_org = 12.5 + 1254 * dif_temp # ...rate increase for DOC - 70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3 - 71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 - #72 rate = rate + 10^-pk_org * TOT("Doc")^0.4 - 80 moles = parm(1) * parm(2) * rate * (1 - SR("Albite")) * time - 81 rem decrease rate on precipitation - 90 if SR("Albite") > 1 then moles = moles * 0.1 - 100 save moles - -end - -######## -#Calcite -######## -# -# Plummer, L.N., Wigley, T.M.L., and Parkhurst, D.L., 1978, -# American Journal of Science, v. 278, p. 179-216. -# -# Example of KINETICS data block for calcite rate: -# -# KINETICS 1 -# Calcite -# -tol 1e-8 -# -m0 3.e-3 -# -m 3.e-3 -# -parms 5.0 0.6 -Calcite - -start - 1 rem Modified from Plummer and others, 1978 - 2 rem parm(1) = A/V, 1/m parm(2) = exponent for m/m0 - - 10 si_cc = si("Calcite") - 20 if (m <= 0 and si_cc < 0) then goto 200 - 30 k1 = 10^(0.198 - 444.0 / (273.16 + tc) ) - 40 k2 = 10^(2.84 - 2177.0 / (273.16 + tc) ) - 50 if tc <= 25 then k3 = 10^(-5.86 - 317.0 / (273.16 + tc) ) - 60 if tc > 25 then k3 = 10^(-1.1 - 1737.0 / (273.16 + tc) ) - 70 t = 1 - 80 if m0 > 0 then t = m/m0 - 90 if t = 0 then t = 1 - 100 moles = parm(1) * (t)^parm(2) - 110 moles = moles * (k1 * act("H+") + k2 * act("CO2") + k3 * act("H2O")) - 120 moles = moles * (1 - 10^(2/3*si_cc)) - 130 moles = moles * time - 140 if (moles > m) then moles = m - 150 if (moles >= 0) then goto 200 - 160 temp = tot("Ca") - 170 mc = tot("C(4)") - 180 if mc < temp then temp = mc - 190 if -moles > temp then moles = -temp - 200 save moles - -end - -####### -#Pyrite -####### -# -# Williamson, M.A. and Rimstidt, J.D., 1994, -# Geochimica et Cosmochimica Acta, v. 58, p. 5443-5454. -# -# Example of KINETICS data block for pyrite rate: -# KINETICS 1 -# Pyrite -# -tol 1e-8 -# -m0 5.e-4 -# -m 5.e-4 -# -parms 2.0 0.67 .5 -0.11 -Pyrite - -start - 1 rem Williamson and Rimstidt, 1994 - 2 rem parm(1) = log10(A/V, 1/dm) parm(2) = exp for (m/m0) - 3 rem parm(3) = exp for O2 parm(4) = exp for H+ - - 10 if (m <= 0) then goto 200 - 20 if (si("Pyrite") >= 0) then goto 200 - 20 rate = -10.19 + parm(1) + parm(3)*lm("O2") + parm(4)*lm("H+") + parm(2)*log10(m/m0) - 30 moles = 10^rate * time - 40 if (moles > m) then moles = m - 200 save moles - -end - -########## -#Organic_C -########## -# -# Example of KINETICS data block for Organic_C rate: -# KINETICS 1 -# Organic_C -# -tol 1e-8 -# # m in mol/kgw -# -m0 5e-3 -# -m 5e-3 -Organic_C - -start - 1 rem Additive Monod kinetics - 2 rem Electron acceptors: O2, NO3, and SO4 - - 10 if (m <= 0) then goto 200 - 20 mO2 = mol("O2") - 30 mNO3 = tot("N(5)") - 40 mSO4 = tot("S(6)") - 50 rate = 1.57e-9*mO2/(2.94e-4 + mO2) + 1.67e-11*mNO3/(1.55e-4 + mNO3) - 60 rate = rate + 1.e-13*mSO4/(1.e-4 + mSO4) - 70 moles = rate * m * (m/m0) * time - 80 if (moles > m) then moles = m - 200 save moles - -end - -########### -#Pyrolusite -########### -# -# Postma, D. and Appelo, C.A.J., 2000, GCA 64, in press -# -# Example of KINETICS data block for Pyrolusite -# KINETICS 1-12 -# Pyrolusite -# -tol 1.e-7 -# -m0 0.1 -# -m 0.1 -Pyrolusite - -start - 5 if (m <= 0.0) then goto 200 - 7 sr_pl = sr("Pyrolusite") - 9 if abs(1 - sr_pl) < 0.1 then goto 200 - 10 if (sr_pl > 1.0) then goto 100 - #20 rem initially 1 mol Fe+2 = 0.5 mol pyrolusite. k*A/V = 1/time (3 cells) - #22 rem time (3 cells) = 1.432e4. 1/time = 6.98e-5 - 30 Fe_t = tot("Fe(2)") - 32 if Fe_t < 1.e-8 then goto 200 - 40 moles = 6.98e-5 * Fe_t * (m/m0)^0.67 * time * (1 - sr_pl) - 50 if moles > Fe_t / 2 then moles = Fe_t / 2 - 70 if moles > m then moles = m - 90 goto 200 - 100 Mn_t = tot("Mn") - 110 moles = 2e-3 * 6.98e-5 * (1-sr_pl) * time - 120 if moles <= -Mn_t then moles = -Mn_t - 200 save moles - -end -END +# $Id: llnl.dat 4023 2010-02-09 21:02:42Z dlpark $ +#Data are from 'thermo.com.V8.R6.230' prepared by Jim Johnson at +#Lawrence Livermore National Laboratory, in Geochemist's Workbench +#format. Converted to Phreeqc format by Greg Anderson with help from +#David Parkhurst. A few organic species have been omitted. + +#Delta H of reaction calculated from Delta H of formations given in +#thermo.com.V8.R6.230 (8 Mar 2000). + +#Note that species have various valid temperature ranges, noted in +#the Range parameter. However, Phreeqc at present makes no use of +#this parameter, so it is the user's responsibility to remain in the +#valid temperature range for all the data used. + +#This version is relatively untested. Kindly send comments or +#corrections to Greg Anderson at greg@geology.utoronto.ca. + +LLNL_AQUEOUS_MODEL_PARAMETERS +-temperatures + 0.0100 25.0000 60.0000 100.0000 + 150.0000 200.0000 250.0000 300.0000 +#debye huckel a (adh) +-dh_a + 0.4939 0.5114 0.5465 0.5995 + 0.6855 0.7994 0.9593 1.2180 +#debye huckel b (bdh) +-dh_b + 0.3253 0.3288 0.3346 0.3421 + 0.3525 0.3639 0.3766 0.3925 +-bdot + 0.0374 0.0410 0.0438 0.0460 + 0.0470 0.0470 0.0340 0.0000 +#cco2 (coefficients for the Drummond (1981) polynomial) +-co2_coefs + -1.0312 0.0012806 + 255.9 0.4445 + -0.001606 +NAMED_EXPRESSIONS +# +# formation of O2 from H2O +# 2H2O = O2 + 4H+ + 4e- +# + Log_K_O2 + log_k -85.9951 + -delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2 +# Enthalpy of formation: -2.9 kcal/mol + -analytic 38.0229 7.99407E-03 -2.7655e+004 -1.4506e+001 199838.45 +# Range: 0-300 + + +SOLUTION_MASTER_SPECIES + +#element species alk gfw_formula element_gfw + +Acetate CH3COO- 0.0 CH3COO- 59.0252 +Ag Ag+ 0.0 Ag 107.8682 +Ag(1) Ag+ 0 Ag +Ag(2) Ag+2 0 Ag +Al Al+3 0.0 Al 26.9815 +Alkalinity HCO3- 1.0 Ca0.5(CO3)0.5 50.05 +Am Am+3 0.0 Am 243.0000 +Am(+2) Am+2 0.0 Am +Am(+3) Am+3 0.0 Am +Am(+4) Am+4 0.0 Am +Am(+5) AmO2+ 0.0 Am +Am(+6) AmO2+2 0.0 Am +Ar Ar 0.0 Ar 39.948 +As H2AsO4- 0.0 As 74.9216 +As(-3) AsH3 0.0 As +As(+3) H2AsO3- 0.0 As +As(+5) H2AsO4- 0.0 As +Au Au+ 0.0 Au 196.9665 +Au(+1) Au+ 0.0 Au +Au(+3) Au+3 0.0 Au +#B H3BO3 0.0 B 10.811 +B B(OH)3 0.0 B 10.811 +B(3) B(OH)3 0 B +B(-5) BH4- 0 B +Ba Ba+2 0.0 Ba 137.3270 +Be Be+2 0.0 Be 9.0122 +Br Br- 0.0 Br 79.904 +Br(-03) Br3- 0 Br +Br(-1) Br- 0 Br +Br(0) Br2 0 Br +Br(1) BrO- 0 Br +Br(5) BrO3- 0 Br +Br(7) BrO4- 0 Br +C(-4) CH4 0.0 CH4 +C(-3) C2H6 0.0 C2H6 +C(-2.667) C3H8 0 C3H8 +C(-2) C2H4 0.0 C2H4 +C(-1.14) C7H8 0 C7H8 +C(-1) C6H6 0 C6H6 +C(-0.667) C6H5OH 0 C6H5OH +C(-.286) C7H6O2 0 C7H6O2 +C HCO3- 1.0 HCO3 12.0110 +C(+1) C3H7COOH 0 C3H7COOH +C(+2) CO 0 C +C(+4) HCO3- 1.0 HCO3 +Ca Ca+2 0.0 Ca 40.078 +Cyanide Cyanide- 1.0 CN 26. +Cd Cd+2 0.0 Cd 112.411 +Ce Ce+3 0.0 Ce 140.115 +Ce(+2) Ce+2 0.0 Ce +Ce(+3) Ce+3 0.0 Ce +Ce(+4) Ce+4 0.0 Ce +Cl Cl- 0.0 Cl 35.4527 +Cl(-1) Cl- 0 Cl +Cl(1) ClO- 0 Cl +Cl(3) ClO2- 0 Cl +Cl(5) ClO3- 0 Cl +Cl(7) ClO4- 0 Cl +Co Co+2 0.0 Co 58.9332 +Co(+2) Co+2 0.0 Co +Co(+3) Co+3 0.0 Co +Cr CrO4-2 0.0 CrO4-2 51.9961 +Cr(+2) Cr+2 0.0 Cr +Cr(+3) Cr+3 0.0 Cr +Cr(+5) CrO4-3 0.0 Cr +Cr(+6) CrO4-2 0.0 Cr +Cs Cs+ 0.0 Cs 132.9054 +Cu Cu+2 0.0 Cu 63.546 +Cu(+1) Cu+1 0.0 Cu +Cu(+2) Cu+2 0.0 Cu +Dy Dy+3 0.0 Dy 162.50 +Dy(+2) Dy+2 0.0 Dy +Dy(+3) Dy+3 0.0 Dy +E e- 0.0 0.0 0.0 +Er Er+3 0.0 Er 167.26 +Er(+2) Er+2 0.0 Er +Er(+3) Er+3 0.0 Er +#Ethylene C2H4 0.0 C2H4 28.0536 +Eu Eu+3 0.0 Eu 151.965 +Eu(+2) Eu+2 0.0 Eu +Eu(+3) Eu+3 0.0 Eu +F F- 0.0 F 18.9984 +Fe Fe+2 0.0 Fe 55.847 +Fe(+2) Fe+2 0.0 Fe +Fe(+3) Fe+3 -2.0 Fe +Ga Ga+3 0.0 Ga 69.723 +Gd Gd+3 0.0 Gd 157.25 +Gd(+2) Gd+2 0.0 Gd +Gd(+3) Gd+3 0.0 Gd +H H+ -1. H 1.0079 +H(0) H2 0.0 H +H(+1) H+ -1. 0.0 +He He 0.0 He 4.0026 +He(0) He 0.0 He +Hf Hf+4 0.0 Hf 178.49 +Hg Hg+2 0.0 Hg 200.59 +Hg(+1) Hg2+2 0.0 Hg +Hg(+2) Hg+2 0.0 Hg +Ho Ho+3 0.0 Ho 164.9303 +Ho(+2) Ho+2 0.0 Ho +Ho(+3) Ho+3 0.0 Ho +I I- 0.0 I 126.9045 +I(-03) I3- 0 I +I(-1) I- 0.0 I +I(+1) IO- 0.0 I +I(+5) IO3- 0.0 I +I(+7) IO4- 0.0 I +In In+3 0.0 In 114.82 +K K+ 0.0 K 39.0983 +Kr Kr 0.0 Kr 83.80 +Kr(0) Kr 0.0 Kr +La La+3 0.0 La 138.9055 +La(2) La+2 0 La +La(3) La+3 0 La +Li Li+ 0.0 Li 6.9410 +Lu Lu+3 0.0 Lu 174.967 +Mg Mg+2 0.0 Mg 24.305 +Mn Mn+2 0.0 Mn 54.938 +Mn(+2) Mn+2 0.0 Mn +Mn(+3) Mn+3 0.0 Mn +Mn(+6) MnO4-2 0 Mn +Mn(+7) MnO4- 0 Mn +Mo MoO4-2 0.0 Mo 95.94 +N NH3 1.0 N 14.0067 +N(-3) NH3 1.0 N +N(-03) N3- 0.0 N +N(0) N2 0.0 N +N(+3) NO2- 0.0 N +N(+5) NO3- 0.0 N +Na Na+ 0.0 Na 22.9898 +Nd Nd+3 0.0 Nd 144.24 +Nd(+2) Nd+2 0.0 Nd +Nd(+3) Nd+3 0.0 Nd +Ne Ne 0.0 Ne 20.1797 +#Ne(0) Ne 0.0 Ne +Ni Ni+2 0.0 Ni 58.69 +Np Np+4 0.0 Np 237.048 +Np(+3) Np+3 0.0 Np +Np(+4) Np+4 0.0 Np +Np(+5) NpO2+ 0.0 Np +Np(+6) NpO2+2 0.0 Np +O H2O 0.0 O 15.994 +O(-2) H2O 0.0 0.0 +O(0) O2 0.0 O +O_phthalate O_phthalate-2 0 1 1 +P HPO4-2 2.0 P 30.9738 +P(-3) PH4+ 0 P +P(5) HPO4-2 2.0 P +Pb Pb+2 0.0 Pb 207.20 +Pb(+2) Pb+2 0.0 Pb +Pb(+4) Pb+4 0.0 Pb +Pd Pd+2 0.0 Pd 106.42 +Pm Pm+3 0.0 Pm 147.00 +Pm(+2) Pm+2 0.0 Pm +Pm(+3) Pm+3 0.0 Pm +Pr Pr+3 0.0 Pr 140.9076 +Pr(+2) Pr+2 0.0 Pr +Pr(+3) Pr+3 0.0 Pr +Pu Pu+4 0.0 Pu 244.00 +Pu(+3) Pu+3 0.0 Pu +Pu(+4) Pu+4 0.0 Pu +Pu(+5) PuO2+ 0.0 Pu +Pu(+6) PuO2+2 0.0 Pu +Ra Ra+2 0.0 Ra 226.025 +Rb Rb+ 0.0 Rb 85.4678 +Re ReO4- 0.0 Re 186.207 +Rn Rn 0.0 Rn 222.00 +Ru RuO4-2 0.0 Ru 101.07 +Ru(+2) Ru+2 0.0 Ru +Ru(+3) Ru+3 0.0 Ru +Ru(+4) Ru(OH)2+2 0.0 Ru +Ru(+6) RuO4-2 0.0 Ru +Ru(+7) RuO4- 0.0 Ru +Ru(+8) RuO4 0.0 Ru +S SO4-2 0.0 SO4 32.066 +S(-2) HS- 1.0 S +S(+2) S2O3-2 0.0 S +S(+3) S2O4-2 0.0 S +S(+4) SO3-2 0.0 S +S(+5) S2O5-2 0.0 S +S(+6) SO4-2 0.0 SO4 +S(+7) S2O8-2 0.0 S +S(+8) HSO5- 0.0 S +Sb Sb(OH)3 0.0 Sb 121.75 +Sc Sc+3 0.0 Sc 44.9559 +Se SeO3-2 0.0 Se 78.96 +Se(-2) HSe- 0.0 Se +Se(+4) SeO3-2 0.0 Se +Se(+6) SeO4-2 0.0 Se +Si SiO2 0.0 SiO2 28.0855 +Sm Sm+3 0.0 Sm 150.36 +Sm(+2) Sm+2 0.0 Sm +Sm(+3) Sm+3 0.0 Sm +Sn Sn+2 0.0 Sn 118.71 +Sn(+2) Sn+2 0.0 Sn +Sn(+4) Sn+4 0.0 Sn +Sr Sr+2 0.0 Sr 87.62 +Tb Tb+3 0.0 Tb 158.9253 +Tb(+2) Tb+2 0.0 Tb +Tb(+3) Tb+3 0.0 Tb +Tc TcO4- 0.0 Tc 98.00 +Tc(+3) Tc+3 0.0 Tc +Tc(+4) TcO+2 0.0 Tc +Tc(+5) TcO4-3 0.0 Tc +Tc(+6) TcO4-2 0.0 Tc +Tc(+7) TcO4- 0.0 Tc +Thiocyanate Thiocyanate- 0.0 SCN 58. +Th Th+4 0.0 Th 232.0381 +Ti Ti(OH)4 0.0 Ti 47.88 +Tl Tl+ 0.0 Tl 204.3833 +Tl(+1) Tl+ 0.0 Tl +Tl(+3) Tl+3 0.0 Tl +Tm Tm+3 0.0 Tm 168.9342 +Tm(+2) Tm+2 0.0 Tm +Tm(+3) Tm+3 0.0 Tm +U UO2+2 0.0 U 238.0289 +U(+3) U+3 0.0 U +U(+4) U+4 0.0 U +U(+5) UO2+ 0.0 U +U(+6) UO2+2 0.0 U +V VO+2 0.0 V 50.9415 +V(+3) V+3 0.0 V +V(+4) VO+2 0.0 V +V(+5) VO2+ 0.0 V +W WO4-2 0.0 W 183.85 +Xe Xe 0.0 Xe 131.29 +Xe(0) Xe 0.0 Xe +Y Y+3 0.0 Y 88.9059 +Yb Yb+3 0.0 Yb 173.04 +Yb(+2) Yb+2 0.0 Yb +Yb(+3) Yb+3 0.0 Yb +Zn Zn+2 0.0 Zn 65.39 +Zr Zr(OH)2+2 0.0 Zr 91.224 + +SOLUTION_SPECIES + +#HAcetate = HAcetate +# -llnl_gamma 3.0000 +# log_k 0 +# -delta_H 0 kJ/mol # Calculated enthalpy of reaction HAcetate +# Enthalpy of formation: -116.1 kcal/mol +CH3COO- = CH3COO- + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction CH3COO- +# Enthalpy of formation: -116.374 kcal/mol +Ag+ = Ag+ + -llnl_gamma 2.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ag+ +# Enthalpy of formation: 25.275 kcal/mol +Al+3 = Al+3 + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Al+3 +# Enthalpy of formation: -128.681 kcal/mol +Am+3 = Am+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Am+3 +# Enthalpy of formation: -616.7 kJ/mol +Ar = Ar + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ar +# Enthalpy of formation: -2.87 kcal/mol +Au+ = Au+ + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Au+ +# Enthalpy of formation: 47.58 kcal/mol +B(OH)3 = B(OH)3 + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction B(OH)3 +# Enthalpy of formation: -256.82 kcal/mol +Ba+2 = Ba+2 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ba+2 +# Enthalpy of formation: -128.5 kcal/mol +Be+2 = Be+2 + -llnl_gamma 8.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Be+2 +# Enthalpy of formation: -91.5 kcal/mol +Br- = Br- + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Br- +# Enthalpy of formation: -29.04 kcal/mol +Ca+2 = Ca+2 + -llnl_gamma 6.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ca+2 +# Enthalpy of formation: -129.8 kcal/mol +Cd+2 = Cd+2 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cd+2 +# Enthalpy of formation: -18.14 kcal/mol +Ce+3 = Ce+3 + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ce+3 +# Enthalpy of formation: -167.4 kcal/mol +Cl- = Cl- + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cl- +# Enthalpy of formation: -39.933 kcal/mol +Co+2 = Co+2 + -llnl_gamma 6.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Co+2 +# Enthalpy of formation: -13.9 kcal/mol +CrO4-2 = CrO4-2 + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction CrO4-2 +# Enthalpy of formation: -210.6 kcal/mol +Cs+ = Cs+ + -llnl_gamma 2.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cs+ +# Enthalpy of formation: -61.67 kcal/mol +Cu+2 = Cu+2 + -llnl_gamma 6.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cu+2 +# Enthalpy of formation: 15.7 kcal/mol +Dy+3 = Dy+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Dy+3 +# Enthalpy of formation: -166.5 kcal/mol +e- = e- + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction e- +# Enthalpy of formation: -0 kJ/mol +Er+3 = Er+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Er+3 +# Enthalpy of formation: -168.5 kcal/mol +#Ethylene = Ethylene +# -llnl_gamma 3.0000 +# log_k 0 +# -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ethylene +# Enthalpy of formation: 8.57 kcal/mol +Eu+3 = Eu+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Eu+3 +# Enthalpy of formation: -144.7 kcal/mol +F- = F- + -llnl_gamma 3.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction F- +# Enthalpy of formation: -80.15 kcal/mol +Fe+2 = Fe+2 + -llnl_gamma 6.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Fe+2 +# Enthalpy of formation: -22.05 kcal/mol +Ga+3 = Ga+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ga+3 +# Enthalpy of formation: -50.6 kcal/mol +Gd+3 = Gd+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Gd+3 +# Enthalpy of formation: -164.2 kcal/mol +H+ = H+ + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction H+ +# Enthalpy of formation: -0 kJ/mol +He = He + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction He +# Enthalpy of formation: -0.15 kcal/mol +H2AsO4- = H2AsO4- + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction H2AsO4- +# Enthalpy of formation: -217.39 kcal/mol +HCO3- = HCO3- + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction HCO3- +# Enthalpy of formation: -164.898 kcal/mol +HPO4-2 = HPO4-2 + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction HPO4-2 +# Enthalpy of formation: -308.815 kcal/mol +Hf+4 = Hf+4 + log_k 0 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf+4 +# Enthalpy of formation: -0 kcal/mol +Hg+2 = Hg+2 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Hg+2 +# Enthalpy of formation: 40.67 kcal/mol +Ho+3 = Ho+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ho+3 +# Enthalpy of formation: -169 kcal/mol +I- = I- + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction I- +# Enthalpy of formation: -13.6 kcal/mol +In+3 = In+3 + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction In+3 +# Enthalpy of formation: -25 kcal/mol +K+ = K+ + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction K+ +# Enthalpy of formation: -60.27 kcal/mol +Kr = Kr + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Kr +# Enthalpy of formation: -3.65 kcal/mol +La+3 = La+3 + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction La+3 +# Enthalpy of formation: -169.6 kcal/mol +Li+ = Li+ + -llnl_gamma 6.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Li+ +# Enthalpy of formation: -66.552 kcal/mol +Lu+3 = Lu+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Lu+3 +# Enthalpy of formation: -167.9 kcal/mol +Mg+2 = Mg+2 + -llnl_gamma 8.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Mg+2 +# Enthalpy of formation: -111.367 kcal/mol +Mn+2 = Mn+2 + -llnl_gamma 6.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Mn+2 +# Enthalpy of formation: -52.724 kcal/mol +MoO4-2 = MoO4-2 + -llnl_gamma 4.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction MoO4-2 +# Enthalpy of formation: -238.5 kcal/mol +NH3 = NH3 + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction NH3 +# Enthalpy of formation: -19.44 kcal/mol +Na+ = Na+ + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Na+ +# Enthalpy of formation: -57.433 kcal/mol +Nd+3 = Nd+3 + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Nd+3 +# Enthalpy of formation: -166.5 kcal/mol +Ne = Ne + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ne +# Enthalpy of formation: -0.87 kcal/mol +Ni+2 = Ni+2 + -llnl_gamma 6.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ni+2 +# Enthalpy of formation: -12.9 kcal/mol +Np+4 = Np+4 + -llnl_gamma 5.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Np+4 +# Enthalpy of formation: -556.001 kJ/mol +H2O = H2O + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction H2O +# Enthalpy of formation: -68.317 kcal/mol +O_phthalate-2 = O_phthalate-2 + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 # Not possible to calculate enthalpy of reaction O_phthalate-2 +# Enthalpy of formation: -0 kcal/mol +Pb+2 = Pb+2 + -llnl_gamma 4.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pb+2 +# Enthalpy of formation: 0.22 kcal/mol +Pd+2 = Pd+2 + -llnl_gamma 4.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pd+2 +# Enthalpy of formation: 42.08 kcal/mol +Pm+3 = Pm+3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pm+3 +# Enthalpy of formation: -688 kJ/mol +Pr+3 = Pr+3 + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pr+3 +# Enthalpy of formation: -168.8 kcal/mol +Pu+4 = Pu+4 + -llnl_gamma 5.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pu+4 +# Enthalpy of formation: -535.893 kJ/mol +Ra+2 = Ra+2 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ra+2 +# Enthalpy of formation: -126.1 kcal/mol +Rb+ = Rb+ + -llnl_gamma 2.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Rb+ +# Enthalpy of formation: -60.02 kcal/mol +ReO4- = ReO4- + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction ReO4- +# Enthalpy of formation: -188.2 kcal/mol +Rn = Rn + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Rn +# Enthalpy of formation: -5 kcal/mol +RuO4-2 = RuO4-2 + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction RuO4-2 +# Enthalpy of formation: -457.075 kJ/mol +SO4-2 = SO4-2 + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction SO4-2 +# Enthalpy of formation: -217.4 kcal/mol +Sb(OH)3 = Sb(OH)3 + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sb(OH)3 +# Enthalpy of formation: -773.789 kJ/mol +Sc+3 = Sc+3 + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sc+3 +# Enthalpy of formation: -146.8 kcal/mol +SeO3-2 = SeO3-2 + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction SeO3-2 +# Enthalpy of formation: -121.7 kcal/mol +SiO2 = SiO2 + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction SiO2 +# Enthalpy of formation: -209.775 kcal/mol +Sm+3 = Sm+3 + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sm+3 +# Enthalpy of formation: -165.2 kcal/mol +Sn+2 = Sn+2 + -llnl_gamma 6.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sn+2 +# Enthalpy of formation: -2.1 kcal/mol +Sr+2 = Sr+2 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sr+2 +# Enthalpy of formation: -131.67 kcal/mol +Tb+3 = Tb+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tb+3 +# Enthalpy of formation: -166.9 kcal/mol +TcO4- = TcO4- + -llnl_gamma 4.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction TcO4- +# Enthalpy of formation: -716.269 kJ/mol +Th+4 = Th+4 + -llnl_gamma 11.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Th+4 +# Enthalpy of formation: -183.8 kcal/mol +Ti(OH)4 = Ti(OH)4 + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti(OH)4 +# Enthalpy of formation: -0 kcal/mol +Tl+ = Tl+ + -llnl_gamma 2.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tl+ +# Enthalpy of formation: 1.28 kcal/mol +Tm+3 = Tm+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tm+3 +# Enthalpy of formation: -168.5 kcal/mol +UO2+2 = UO2+2 + -llnl_gamma 4.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction UO2+2 +# Enthalpy of formation: -1019 kJ/mol +VO+2 = VO+2 + -llnl_gamma 4.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction VO+2 +# Enthalpy of formation: -116.3 kcal/mol +WO4-2 = WO4-2 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction WO4-2 +# Enthalpy of formation: -257.1 kcal/mol +Xe = Xe + -llnl_gamma 3.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Xe +# Enthalpy of formation: -4.51 kcal/mol +Y+3 = Y+3 + -llnl_gamma 9.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Y+3 +# Enthalpy of formation: -170.9 kcal/mol +Yb+3 = Yb+3 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Yb+3 +# Enthalpy of formation: -160.3 kcal/mol +Zn+2 = Zn+2 + -llnl_gamma 6.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Zn+2 +# Enthalpy of formation: -36.66 kcal/mol +Zr(OH)2+2 = Zr(OH)2+2 + -llnl_gamma 4.5000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Zr(OH)2+2 +# Enthalpy of formation: -260.717 kcal/mol + +2H2O = O2 + 4H+ + 4e- + -CO2_llnl_gamma + log_k -85.9951 + -delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2 +# Enthalpy of formation: -2.9 kcal/mol + -analytic 38.0229 7.99407E-03 -2.7655e+004 -1.4506e+001 199838.45 +# -Range: 0-300 + + 1.0000 SO4-- + 1.0000 H+ = HS- +2.0000 O2 + -llnl_gamma 3.5 + log_k -138.3169 + -delta_H 869.226 kJ/mol # Calculated enthalpy of reaction HS- +# Enthalpy of formation: -3.85 kcal/mol + -analytic 2.6251e+001 3.9525e-002 -4.5443e+004 -1.1107e+001 3.1843e+005 +# -Range: 0-300 + + .5000 O2 + 2.0000 HS- = S2-- + H2O +#2 HS- = S2-- +2 H+ + 2e- + -llnl_gamma 4.0 + log_k 33.2673 + -delta_H 0 # Not possible to calculate enthalpy of reaction S2-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.21730E+02 -0.12307E-02 0.10098E+05 -0.88813E+01 0.15757E+03 + -mass_balance S(-2)2 +# -Range: 0-300 +# -add_logk Log_K_O2 0.5 + +2.0000 H+ + 2.0000 SO3-- = S2O3-- + O2 + H2O + -llnl_gamma 4.0 + log_k -40.2906 + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O3-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.77679E+02 0.65761E-01 -0.15438E+05 -0.34651E+02 -0.24092E+03 +# -Range: 0-300 + + 1.0000 H+ + 1.0000 Ag+ + 0.2500 O2 = Ag++ +0.5000 H2O + -llnl_gamma 4.5 + log_k -12.1244 + -delta_H 22.9764 kJ/mol # Calculated enthalpy of reaction Ag+2 +# Enthalpy of formation: 64.2 kcal/mol + -analytic -4.7312e+001 -1.5239e-002 -4.1954e+002 1.6622e+001 -6.5328e+000 +# -Range: 0-300 + + 1.0000 Am+++ + 0.5000 H2O = Am++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -60.3792 + -delta_H 401.953 kJ/mol # Calculated enthalpy of reaction Am+2 +# Enthalpy of formation: -354.633 kJ/mol + -analytic 1.4922e+001 3.5993e-003 -2.0987e+004 -2.4146e+000 -3.2749e+002 +# -Range: 0-300 + + 1.0000 H+ + 1.0000 Am+++ + 0.2500 O2 = Am++++ +0.5000 H2O + -llnl_gamma 5.5 + log_k -22.7073 + -delta_H 70.8142 kJ/mol # Calculated enthalpy of reaction Am+4 +# Enthalpy of formation: -406 kJ/mol + -analytic -1.7460e+001 -2.2336e-003 -3.5139e+003 2.9102e+000 -5.4826e+001 +# -Range: 0-300 + + 1.0000 H2O + 1.0000 Am+++ + 0.5000 O2 = AmO2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -15.384 + -delta_H 104.345 kJ/mol # Calculated enthalpy of reaction AmO2+ +# Enthalpy of formation: -804.26 kJ/mol + -analytic 1.4110e+001 6.9728e-003 -4.2098e+003 -6.0936e+000 -2.1192e+005 +# -Range: 0-300 + + 1.0000 Am+++ + 0.7500 O2 + 0.5000 H2O = AmO2++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -20.862 + -delta_H 117.959 kJ/mol # Calculated enthalpy of reaction AmO2+2 +# Enthalpy of formation: -650.76 kJ/mol + -analytic 5.7163e+001 4.0278e-003 -8.4633e+003 -2.0550e+001 -1.3208e+002 +# -Range: 0-300 + + 1.0000 H2AsO4- + 1.0000 H+ = AsH3 +2.0000 O2 + -llnl_gamma 3.0 + log_k -155.1907 + -delta_H 931.183 kJ/mol # Calculated enthalpy of reaction AsH3 +# Enthalpy of formation: 10.968 kcal/mol + -analytic 2.8310e+002 9.6961e-002 -5.4830e+004 -1.1449e+002 -9.3119e+002 +# -Range: 0-200 + + 2.0000 H+ + 1.0000 Au+ + 0.5000 O2 = Au+++ +1.0000 H2O + -llnl_gamma 5.0 + log_k -4.3506 + -delta_H -73.2911 kJ/mol # Calculated enthalpy of reaction Au+3 +# Enthalpy of formation: 96.93 kcal/mol + -analytic -6.8661e+001 -2.6838e-002 4.4549e+003 2.3178e+001 6.9534e+001 +# -Range: 0-300 + + 1.0000 H2O + 1.0000 B(OH)3 = BH4- +2.0000 O2 +1.0000 H+ + -llnl_gamma 4.0 + log_k -237.1028 + -delta_H 1384.24 kJ/mol # Calculated enthalpy of reaction BH4- +# Enthalpy of formation: 48.131 kJ/mol + -analytic -7.4930e+001 -7.2794e-003 -6.9168e+004 2.9105e+001 -1.0793e+003 +# -Range: 0-300 + + 3.0000 Br- + 2.0000 H+ + 0.5000 O2 = Br3- +1.0000 H2O + -llnl_gamma 4.0 + log_k +7.0696 + -delta_H -45.6767 kJ/mol # Calculated enthalpy of reaction Br3- +# Enthalpy of formation: -31.17 kcal/mol + -analytic 1.4899e+002 6.4017e-002 -3.3831e+002 -6.4596e+001 -5.3232e+000 +# -Range: 0-300 + + 1.0000 Br- + 0.5000 O2 = BrO- + -llnl_gamma 4.0 + log_k -10.9167 + -delta_H 33.4302 kJ/mol # Calculated enthalpy of reaction BrO- +# Enthalpy of formation: -22.5 kcal/mol + -analytic 5.4335e+001 1.9509e-003 -4.2860e+003 -2.0799e+001 -6.6896e+001 +# -Range: 0-300 + + 1.5000 O2 + 1.0000 Br- = BrO3- + -llnl_gamma 3.5 + log_k -17.1443 + -delta_H 72.6342 kJ/mol # Calculated enthalpy of reaction BrO3- +# Enthalpy of formation: -16.03 kcal/mol + -analytic 3.7156e+001 -4.7855e-003 -4.6208e+003 -1.4136e+001 -2.1385e+005 +# -Range: 0-300 + + 2.0000 O2 + 1.0000 Br- = BrO4- + -llnl_gamma 4.0 + log_k -33.104 + -delta_H 158.741 kJ/mol # Calculated enthalpy of reaction BrO4- +# Enthalpy of formation: 3.1 kcal/mol + -analytic 8.1393e+001 -2.3409e-003 -1.2290e+004 -2.9336e+001 -1.9180e+002 +# -Range: 0-300 + +# 1.0000 NH3 + 1.0000 HCO3- = CN- +2.0000 H2O +0.5000 O2 +# -llnl_gamma 3.0 +# log_k -56.0505 +# -delta_H 344.151 kJ/mol # Calculated enthalpy of reaction CN- +# # Enthalpy of formation: 36 kcal/mol +# -analytic -1.1174e+001 3.8167e-003 -1.7063e+004 4.5349e+000 -2.6625e+002 +# # -Range: 0-300 + +Cyanide- = Cyanide- + log_k 0 + + H+ + HCO3- + H2O = CH4 + 2.0000 O2 + -llnl_gamma 3.0 + log_k -144.1412 + -delta_H 863.599 kJ/mol # Calculated enthalpy of reaction CH4 +# Enthalpy of formation: -21.01 kcal/mol + -analytic -0.41698E+02 0.36584E-01 -0.40675E+05 0.93479E+01 -0.63468E+03 +# -Range: 0-300 + + 2.0000 H+ + 2.0000 HCO3- + H2O = C2H6 + 3.5000 O2 + -llnl_gamma 3.0 + log_k -228.6072 + -delta_H 0 # Not possible to calculate enthalpy of reaction C2H6 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.10777E+02 0.72105E-01 -0.67489E+05 -0.13915E+02 -0.10531E+04 +# -Range: 0-300 + + 2.000 H+ + 2.0000 HCO3- = C2H4 + 3.0000 O2 + -llnl_gamma 3.0 + log_k -254.5034 + -delta_H 1446.6 kJ/mol # Calculated enthalpy of reaction C2H4 +# Enthalpy of formation: 24.65 kcal/mol + -analytic -0.30329E+02 0.71187E-01 -0.73140E+05 0.00000E+00 0.00000E+00 +# -Range: 0-300 + + 1.0000 HCO3- + 1.0000 H+ = CO +1.0000 H2O +0.5000 O2 + -llnl_gamma 3.0 + log_k -41.7002 + -delta_H 277.069 kJ/mol # Calculated enthalpy of reaction CO +# Enthalpy of formation: -28.91 kcal/mol + -analytic 1.0028e+002 4.6877e-002 -1.8062e+004 -4.0263e+001 3.8031e+005 +# -Range: 0-300 + + 1.0000 Ce+++ + 0.5000 H2O = Ce++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -83.6754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 H+ + 1.0000 Ce+++ + 0.2500 O2 = Ce++++ +0.5000 H2O + -llnl_gamma 5.5 + log_k -7.9154 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+4 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Cl- + 0.5000 O2 = ClO- + -llnl_gamma 4.0 + log_k -15.1014 + -delta_H 66.0361 kJ/mol # Calculated enthalpy of reaction ClO- +# Enthalpy of formation: -25.6 kcal/mol + -analytic 6.1314e+001 3.4812e-003 -6.0952e+003 -2.3043e+001 -9.5128e+001 +# -Range: 0-300 + + 1.0000 O2 + 1.0000 Cl- = ClO2- + -llnl_gamma 4.0 + log_k -23.108 + -delta_H 112.688 kJ/mol # Calculated enthalpy of reaction ClO2- +# Enthalpy of formation: -15.9 kcal/mol + -analytic 3.3638e+000 -6.1675e-003 -4.9726e+003 -2.0467e+000 -2.5769e+005 +# -Range: 0-300 + + 1.5000 O2 + 1.0000 Cl- = ClO3- + -llnl_gamma 3.5 + log_k -17.2608 + -delta_H 81.3077 kJ/mol # Calculated enthalpy of reaction ClO3- +# Enthalpy of formation: -24.85 kcal/mol + -analytic 2.8852e+001 -4.8281e-003 -4.6779e+003 -1.0772e+001 -2.0783e+005 +# -Range: 0-300 + + 2.0000 O2 + 1.0000 Cl- = ClO4- + -llnl_gamma 3.5 + log_k -15.7091 + -delta_H 62.0194 kJ/mol # Calculated enthalpy of reaction ClO4- +# Enthalpy of formation: -30.91 kcal/mol + -analytic 7.0280e+001 -6.8927e-005 -5.5690e+003 -2.6446e+001 -1.6596e+005 +# -Range: 0-300 + + 1.0000 H+ + 1.0000 Co++ + 0.2500 O2 = Co+++ +0.5000 H2O + -llnl_gamma 5.0 + log_k -11.4845 + -delta_H 10.3198 kJ/mol # Calculated enthalpy of reaction Co+3 +# Enthalpy of formation: 22 kcal/mol + -analytic -2.2827e+001 -1.2222e-002 -7.2117e+002 7.0306e+000 -1.1247e+001 +# -Range: 0-300 + + 4.0000 H+ + 1.0000 CrO4-- = Cr++ +2.0000 H2O +1.0000 O2 + -llnl_gamma 4.5 + log_k -21.6373 + -delta_H 153.829 kJ/mol # Calculated enthalpy of reaction Cr+2 +# Enthalpy of formation: -34.3 kcal/mol + -analytic 6.9003e+001 6.2884e-002 -6.9847e+003 -3.4720e+001 -1.0901e+002 +# -Range: 0-300 + + 5.0000 H+ + 1.0000 CrO4-- = Cr+++ +2.5000 H2O +0.7500 O2 + -llnl_gamma 9.0 + log_k +8.3842 + -delta_H -81.0336 kJ/mol # Calculated enthalpy of reaction Cr+3 +# Enthalpy of formation: -57 kcal/mol + -analytic 5.1963e+001 6.0932e-002 5.4256e+003 -3.2290e+001 8.4645e+001 +# -Range: 0-300 + + 0.5000 H2O + 1.0000 CrO4-- = CrO4--- +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.0 + log_k -19.7709 + -delta_H 0 # Not possible to calculate enthalpy of reaction CrO4-3 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Cu++ + 0.5000 H2O = Cu+ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.0 + log_k -18.7704 + -delta_H 145.877 kJ/mol # Calculated enthalpy of reaction Cu+ +# Enthalpy of formation: 17.132 kcal/mol + -analytic 3.7909e+001 1.3731e-002 -8.1506e+003 -1.3508e+001 -1.2719e+002 +# -Range: 0-300 + + 1.0000 Dy+++ + 0.5000 H2O = Dy++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -61.0754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Er+++ + 0.5000 H2O = Er++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -70.1754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Eu+++ + 0.5000 H2O = Eu++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -27.5115 + -delta_H 217.708 kJ/mol # Calculated enthalpy of reaction Eu+2 +# Enthalpy of formation: -126.1 kcal/mol + -analytic 3.0300e+001 1.4126e-002 -1.2319e+004 -9.0585e+000 1.5289e+005 +# -Range: 0-300 + + 1.0000 H+ + 1.0000 Fe++ + 0.2500 O2 = Fe+++ +0.5000 H2O + -llnl_gamma 9.0 + log_k +8.4899 + -delta_H -97.209 kJ/mol # Calculated enthalpy of reaction Fe+3 +# Enthalpy of formation: -11.85 kcal/mol + -analytic -1.7808e+001 -1.1753e-002 4.7609e+003 5.5866e+000 7.4295e+001 +# -Range: 0-300 + + 1.0000 Gd+++ + 0.5000 H2O = Gd++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -84.6754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 H2O = H2 +0.5000 O2 + -CO2_llnl_gamma + log_k -46.1066 + -delta_H 275.588 kJ/mol # Calculated enthalpy of reaction H2 +# Enthalpy of formation: -1 kcal/mol + -analytic 6.6835e+001 1.7172e-002 -1.8849e+004 -2.4092e+001 4.2501e+005 +# -Range: 0-300 + + 1.0000 H2AsO4- = H2AsO3- +0.5000 O2 + -llnl_gamma 4.0 + log_k -30.5349 + -delta_H 188.698 kJ/mol # Calculated enthalpy of reaction H2AsO3- +# Enthalpy of formation: -170.84 kcal/mol + -analytic 7.4245e+001 1.4885e-002 -1.4218e+004 -2.6403e+001 3.3822e+005 +# -Range: 0-300 + + 1.0000 SO4-- + 1.0000 H+ + 0.5000 O2 = HSO5- + -llnl_gamma 4.0 + log_k -17.2865 + -delta_H 140.038 kJ/mol # Calculated enthalpy of reaction HSO5- +# Enthalpy of formation: -185.38 kcal/mol + -analytic 5.9944e+001 3.0904e-002 -7.7494e+003 -2.4420e+001 -1.2094e+002 +# -Range: 0-300 + + 1.0000 SeO3-- + 1.0000 H+ = HSe- +1.5000 O2 + -llnl_gamma 4.0 + log_k -76.8418 + -delta_H 506.892 kJ/mol # Calculated enthalpy of reaction HSe- +# Enthalpy of formation: 3.8 kcal/mol + -analytic 4.7105e+001 4.3116e-002 -2.6949e+004 -1.9895e+001 2.5305e+005 +# -Range: 0-300 + + 2.0000 Hg++ + 1.0000 H2O = Hg2++ +2.0000 H+ +0.5000 O2 + -llnl_gamma 4.0 + log_k -12.208 + -delta_H 106.261 kJ/mol # Calculated enthalpy of reaction Hg2+2 +# Enthalpy of formation: 39.87 kcal/mol + -analytic 5.5010e+001 1.9050e-002 -4.7967e+003 -2.2952e+001 -7.4864e+001 +# -Range: 0-300 + + 1.0000 Ho+++ + 0.5000 H2O = Ho++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -67.3754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho+2 +# Enthalpy of formation: -0 kcal/mol + + 3.0000 I- + 2.0000 H+ + 0.5000 O2 = I3- +1.0000 H2O + -llnl_gamma 4.0 + log_k +24.7278 + -delta_H -160.528 kJ/mol # Calculated enthalpy of reaction I3- +# Enthalpy of formation: -12.3 kcal/mol + -analytic 1.4788e+002 6.6206e-002 5.7407e+003 -6.5517e+001 8.9535e+001 +# -Range: 0-300 + + 1.0000 I- + 0.5000 O2 = IO- + -llnl_gamma 4.0 + log_k -0.9038 + -delta_H -44.5596 kJ/mol # Calculated enthalpy of reaction IO- +# Enthalpy of formation: -25.7 kcal/mol + -analytic 2.7568e+000 -5.5671e-003 3.2484e+003 -3.9065e+000 -2.8800e+005 +# -Range: 0-300 + + 1.5000 O2 + 1.0000 I- = IO3- + -llnl_gamma 4.0 + log_k +17.6809 + -delta_H -146.231 kJ/mol # Calculated enthalpy of reaction IO3- +# Enthalpy of formation: -52.9 kcal/mol + -analytic -2.2971e+001 -1.3478e-002 9.5977e+003 6.6010e+000 -3.4371e+005 +# -Range: 0-300 + + 2.0000 O2 + 1.0000 I- = IO4- + -llnl_gamma 3.5 + log_k +6.9621 + -delta_H -70.2912 kJ/mol # Calculated enthalpy of reaction IO4- +# Enthalpy of formation: -36.2 kcal/mol + -analytic 2.1232e+001 -7.8107e-003 3.5803e+003 -8.5272e+000 -2.5422e+005 +# -Range: 0-300 + + 1.0000 La+++ + 0.5000 H2O = La++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -72.4754 + -delta_H 0 # Not possible to calculate enthalpy of reaction La+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Mn++ + 1.0000 H+ + 0.2500 O2 = Mn+++ +0.5000 H2O + -llnl_gamma 5.0 + log_k -4.0811 + -delta_H -65.2892 kJ/mol # Calculated enthalpy of reaction Mn+3 +# Enthalpy of formation: -34.895 kcal/mol + -analytic 3.8873e+001 1.7458e-002 2.0757e+003 -2.2274e+001 3.2378e+001 +# -Range: 0-300 + + 2.0000 H2O + 1.0000 O2 + 1.0000 Mn++ = MnO4-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -32.4146 + -delta_H 151.703 kJ/mol # Calculated enthalpy of reaction MnO4-2 +# Enthalpy of formation: -156 kcal/mol + -analytic -1.0407e+001 -4.6464e-002 -1.0515e+004 1.0943e+001 -1.6408e+002 +# -Range: 0-300 + + 2.0000 NH3 + 1.5000 O2 = N2 +3.0000 H2O + -llnl_gamma 3.0 + log_k +116.4609 + -delta_H -687.08 kJ/mol # Calculated enthalpy of reaction N2 +# Enthalpy of formation: -2.495 kcal/mol + -analytic -8.2621e+001 -1.4671e-002 4.0068e+004 2.9090e+001 -2.5924e+005 +# -Range: 0-300 + + 3.0000 NH3 + 2.0000 O2 = N3- +4.0000 H2O +1.0000 H+ + -llnl_gamma 4.0 + log_k +96.9680 + -delta_H -599.935 kJ/mol # Calculated enthalpy of reaction N3- +# Enthalpy of formation: 275.14 kJ/mol + -analytic -9.1080e+001 -4.0817e-002 3.6350e+004 3.4484e+001 -6.2678e+005 +# -Range: 0-300 + + 1.5000 O2 + 1.0000 NH3 = NO2- +1.0000 H+ +1.0000 H2O + -llnl_gamma 3.0 + log_k +46.8653 + -delta_H -290.901 kJ/mol # Calculated enthalpy of reaction NO2- +# Enthalpy of formation: -25 kcal/mol + -analytic -1.7011e+001 -3.3459e-002 1.3999e+004 1.1078e+001 -4.8255e+004 +# -Range: 0-300 + + 2.0000 O2 + 1.0000 NH3 = NO3- +1.0000 H+ +1.0000 H2O + -llnl_gamma 3.0 + log_k +62.1001 + -delta_H -387.045 kJ/mol # Calculated enthalpy of reaction NO3- +# Enthalpy of formation: -49.429 kcal/mol + -analytic -3.9468e+001 -3.9697e-002 2.0614e+004 1.8872e+001 -2.1917e+005 +# -Range: 0-300 + + 1.0000 Nd+++ + 0.5000 H2O = Nd++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -64.3754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Np++++ + 0.5000 H2O = Np+++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 5.0 + log_k -19.0131 + -delta_H 168.787 kJ/mol # Calculated enthalpy of reaction Np+3 +# Enthalpy of formation: -527.1 kJ/mol + -analytic 1.6615e+001 2.4645e-003 -8.9343e+003 -2.5829e+000 -1.3942e+002 +# -Range: 0-300 + + 1.5000 H2O + 1.0000 Np++++ + 0.2500 O2 = NpO2+ +3.0000 H+ + -llnl_gamma 4.0 + log_k +10.5928 + -delta_H 9.80089 kJ/mol # Calculated enthalpy of reaction NpO2+ +# Enthalpy of formation: -977.991 kJ/mol + -analytic 1.2566e+001 7.5467e-003 1.6921e+003 -2.7125e+000 -2.8381e+005 +# -Range: 0-300 + + 1.0000 Np++++ + 1.0000 H2O + 0.5000 O2 = NpO2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k +11.2107 + -delta_H -12.5719 kJ/mol # Calculated enthalpy of reaction NpO2+2 +# Enthalpy of formation: -860.478 kJ/mol + -analytic 2.5510e+001 1.1973e-003 1.2753e+003 -6.7082e+000 -2.0792e+005 +# -Range: 0-300 + + 2.0000 H+ + 1.0000 Pb++ + 0.5000 O2 = Pb++++ +1.0000 H2O + -llnl_gamma 5.5 + log_k -14.1802 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb+4 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Pm+++ + 0.5000 H2O = Pm++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -65.2754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Pr+++ + 0.5000 H2O = Pr++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -79.9754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Pu++++ + 0.5000 H2O = Pu+++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 5.0 + log_k -4.5071 + -delta_H 84.2268 kJ/mol # Calculated enthalpy of reaction Pu+3 +# Enthalpy of formation: -591.552 kJ/mol + -analytic 2.0655e+001 3.2688e-003 -4.7434e+003 -4.1907e+000 1.2944e+004 +# -Range: 0-300 + + 1.5000 H2O + 1.0000 Pu++++ + 0.2500 O2 = PuO2+ +3.0000 H+ + -llnl_gamma 4.0 + log_k +2.9369 + -delta_H 53.5009 kJ/mol # Calculated enthalpy of reaction PuO2+ +# Enthalpy of formation: -914.183 kJ/mol + -analytic -2.0464e+001 2.8265e-003 1.2131e+003 9.2156e+000 -3.8400e+005 +# -Range: 0-300 + + 1.0000 Pu++++ + 1.0000 H2O + 0.5000 O2 = PuO2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k +8.1273 + -delta_H 6.22013 kJ/mol # Calculated enthalpy of reaction PuO2+2 +# Enthalpy of formation: -821.578 kJ/mol + -analytic 3.5219e+001 2.5202e-003 -2.4760e+002 -1.0120e+001 -1.7569e+005 +# -Range: 0-300 + + 4.0000 H+ + 1.0000 RuO4-- = Ru(OH)2++ +1.0000 H2O +0.5000 O2 + -llnl_gamma 4.5 + log_k +25.2470 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+2 +# Enthalpy of formation: -0 kcal/mol + + 4.0000 H+ + 1.0000 RuO4-- = Ru++ +2.0000 H2O +1.0000 O2 + -llnl_gamma 4.5 + log_k +0.1610 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru+2 +# Enthalpy of formation: -0 kcal/mol + + 5.0000 H+ + 1.0000 RuO4-- = Ru+++ +2.5000 H2O +0.7500 O2 + -llnl_gamma 5.0 + log_k +17.6149 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru+3 +# Enthalpy of formation: -0 kcal/mol + + 2.0000 H+ + 1.0000 RuO4-- + 0.5000 O2 = RuO4 +1.0000 H2O + -llnl_gamma 3.0 + log_k +16.2672 + -delta_H -60.8385 kJ/mol # Calculated enthalpy of reaction RuO4 +# Enthalpy of formation: -238.142 kJ/mol + -analytic 1.9964e+002 6.8286e-002 -1.2020e+003 -8.0706e+001 -2.0481e+001 +# -Range: 0-200 + + 1.0000 RuO4-- + 1.0000 H+ + 0.2500 O2 = RuO4- +0.5000 H2O + -llnl_gamma 4.0 + log_k +11.6024 + -delta_H -16.1998 kJ/mol # Calculated enthalpy of reaction RuO4- +# Enthalpy of formation: -333.389 kJ/mol + -analytic -1.9653e+000 8.8623e-003 1.8588e+003 1.8998e+000 2.9005e+001 +# -Range: 0-300 + + 2.0000 H+ + 2.0000 SO3-- = S2O4-- + .500 O2 + H2O + -llnl_gamma 5.0 +# log_k -25.2075 + log_k -25.2076 + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O4-2 +# Enthalpy of formation: -0 kcal/mol +# -analytic -0.15158E+05 -0.31356E+01 0.47072E+06 0.58544E+04 0.73497E+04 + -analytic -2.3172e2 2.0393e-3 -7.1011e0 8.3239e1 9.4155e-1 +# changed 3/23/04, corrected to supcrt temperature dependence, GMA +# -Range: 0-300 + +# 2.0000 SO3-- + .500 O2 + 2.0000 H+ = S2O6-- + H2O +# H2O = .5 O2 + 2H+ + 2e- +2SO3-- = S2O6-- + 2e- + -llnl_gamma 4.0 + log_k 41.8289 + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O6-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.14458E+03 0.61449E-01 0.71877E+04 -0.58657E+02 0.11211E+03 +# -Range: 0-300 + -add_logk Log_K_O2 0.5 + + + 2.0000 SO3-- + 1.500 O2 + 2.0000 H+ = S2O8-- + H2O + -llnl_gamma 4.0 + log_k 70.7489 + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O8-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.18394E+03 0.60414E-01 0.13864E+05 -0.71804E+02 0.21628E+03 +# -Range: 0-300 + +O2 + H+ + 3.0000 HS- = S3-- + 2.0000 H2O +# 2H2O = O2 + 4H+ + 4e- +#3HS- = S3-- + 3H+ + 4e- + -llnl_gamma 4.0 + log_k 79.3915 + -delta_H 0 # Not possible to calculate enthalpy of reaction S3-2 +# Enthalpy of formation: -0 kcal/mol + -analytic -0.51626E+02 0.70208E-02 0.31797E+05 0.11927E+02 -0.64249E+06 + -mass_balance S(-2)3 +# -Range: 0-300 +# -add_logk Log_K_O2 1.0 + +# 3.0000 SO3-- + 4.0000 H+ = S3O6-- + .500 O2 + 2.0000 H2O +# .5 O2 + 2H+ + 2e- = H2O +3SO3-- + 6 H+ + 2e- = S3O6-- + 3H2O + -llnl_gamma 4.0 + log_k -6.2316 + -delta_H 0 # Not possible to calculate enthalpy of reaction S3O6-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.23664E+03 0.12702E+00 -0.10110E+05 -0.99715E+02 -0.15783E+03 +# -Range: 0-300 + -add_logk Log_K_O2 -0.5 + +1.5000 O2 + 2.0000 H+ + 4.0000 HS- = S4-- + 3.0000 H2O +#4 HS- = S4-- + 4H+ + 6e- + -llnl_gamma 4.0 + log_k 125.2958 + -delta_H 0 # Not possible to calculate enthalpy of reaction S4-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.20875E+03 0.58133E-01 0.33278E+05 -0.85833E+02 0.51921E+03 + -mass_balance S(-2)4 +# -Range: 0-300 +# -add_logk Log_K_O2 1.5 + +# 4.0000 SO3-- + 6.0000 H+ = S4O6-- + 1.500 O2 + 3.0000 H2O +4 SO3-- + 12 H+ + 6e- = S4O6-- + 6H2O + -llnl_gamma 4.0 + log_k -38.3859 + -delta_H 0 # Not possible to calculate enthalpy of reaction S4O6-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.32239E+03 0.19555E+00 -0.23617E+05 -0.13729E+03 -0.36862E+03 +# -Range: 0-300 + -add_logk Log_K_O2 -1.5 + +2.0000 O2 + 3.0000 H+ + 5.0000 HS- = S5-- + 4.0000 H2O +#5 HS- = S5-- + 5H+ + 8e- + -llnl_gamma 4.0 + log_k 170.9802 + -delta_H 0 # Not possible to calculate enthalpy of reaction S5-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.30329E+03 0.88033E-01 0.44739E+05 -0.12471E+03 0.69803E+03 + -mass_balance S(-2)5 +# -Range: 0-300 +# -add_logk Log_K_O2 2 + +# 5.0000 SO3-- + 8.0000 H+ = S5O6-- + 2.5000 O2 + 4.0000 H2O +# 2.5O2 + 10 H+ + 10e- = 5H2O +5SO3-- + 18H+ + 10e- = S5O6-- + 9H2O + -llnl_gamma 4.0 + log_k -99.4206 + -delta_H 0 # Not possible to calculate enthalpy of reaction S5O6-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.42074E+03 0.25833E+00 -0.43878E+05 -0.18178E+03 -0.68480E+03 +# -Range: 0-300 + -add_logk Log_K_O2 -2.5 + +# 1.0000 H+ + HCO3- + HS- + NH3 = SCN- + 3.0000 H2O +# -llnl_gamma 3.5 +# log_k 3.0070 +# -delta_H 0 # Not possible to calculate enthalpy of reaction SCN- +## Enthalpy of formation: -0 kcal/mol +# -analytic 0.16539E+03 0.49623E-01 -0.44624E+04 -0.65544E+02 -0.69680E+02 +## -Range: 0-300 + +Thiocyanate- = Thiocyanate- + log_k 0.0 + + 1.0000 SO4-- = SO3-- +0.5000 O2 + -llnl_gamma 4.5 + log_k -46.6244 + -delta_H 267.985 kJ/mol # Calculated enthalpy of reaction SO3-2 +# Enthalpy of formation: -151.9 kcal/mol + -analytic -1.3771e+001 6.5102e-004 -1.3330e+004 4.7164e+000 -2.0800e+002 +# -Range: 0-300 + +1.0000 HSe- = Se-- + 1.0000 H+ + -llnl_gamma 4.0 + log_k -14.9534 + -delta_H 0 # Not possible to calculate enthalpy of reaction Se-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 1.0244e+002 3.1346e-002 -5.4190e+003 -4.3871e+001 -8.4589e+001 +# -Range: 0-300 + + 1.0000 SeO3-- + 0.5000 O2 = SeO4-- + -llnl_gamma 4.0 + log_k +13.9836 + -delta_H -83.8892 kJ/mol # Calculated enthalpy of reaction SeO4-2 +# Enthalpy of formation: -143.2 kcal/mol + -analytic -7.2314e+001 -1.3657e-002 8.6969e+003 2.6182e+001 -3.1897e+005 +# -Range: 0-300 + + 1.0000 Sm+++ + 0.5000 H2O = Sm++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -47.9624 + -delta_H 326.911 kJ/mol # Calculated enthalpy of reaction Sm+2 +# Enthalpy of formation: -120.5 kcal/mol + -analytic -1.0217e+001 7.7548e-003 -1.6285e+004 5.4711e+000 9.1931e+004 +# -Range: 0-300 + + 2.0000 H+ + 1.0000 Sn++ + 0.5000 O2 = Sn++++ +1.0000 H2O + -llnl_gamma 11.0 + log_k +37.7020 + -delta_H -240.739 kJ/mol # Calculated enthalpy of reaction Sn+4 +# Enthalpy of formation: 7.229 kcal/mol + -analytic 3.2053e+001 -9.2307e-003 1.0378e+004 -1.0666e+001 1.6193e+002 +# -Range: 0-300 + + 1.0000 Tb+++ + 0.5000 H2O = Tb++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -78.7754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb+2 +# Enthalpy of formation: -0 kcal/mol + + 4.0000 H+ + 1.0000 TcO4- = Tc+++ +2.0000 H2O +1.0000 O2 + -llnl_gamma 5.0 + log_k -47.614 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc+3 +# Enthalpy of formation: -0 kcal/mol + + 3.0000 H+ + 1.0000 TcO4- = TcO++ +1.5000 H2O +0.7500 O2 + -llnl_gamma 4.5 + log_k -31.5059 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 TcO4- + 0.5000 H2O = TcO4-- +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.0 + log_k -31.8197 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 TcO4- + 1.0000 H2O = TcO4--- +2.0000 H+ +0.5000 O2 + -llnl_gamma 4.0 + log_k -63.2889 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-3 +# Enthalpy of formation: -0 kcal/mol + + 2.0000 H+ + 1.0000 Tl+ + 0.5000 O2 = Tl+++ +1.0000 H2O + -llnl_gamma 5.0 + log_k -0.2751 + -delta_H -88.479 kJ/mol # Calculated enthalpy of reaction Tl+3 +# Enthalpy of formation: 47 kcal/mol + -analytic -6.7978e+001 -2.6430e-002 5.3106e+003 2.3340e+001 8.2887e+001 +# -Range: 0-300 + + 1.0000 Tm+++ + 0.5000 H2O = Tm++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -58.3754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm+2 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 UO2++ + 1.0000 H+ = U+++ +0.7500 O2 +0.5000 H2O + -llnl_gamma 5.0 + log_k -64.8028 + -delta_H 377.881 kJ/mol # Calculated enthalpy of reaction U+3 +# Enthalpy of formation: -489.1 kJ/mol + -analytic 2.5133e+001 6.4088e-003 -2.2542e+004 -8.1423e+000 3.4793e+005 +# -Range: 0-300 + + 2.0000 H+ + 1.0000 UO2++ = U++++ +1.0000 H2O +0.5000 O2 + -llnl_gamma 5.5 + log_k -33.9491 + -delta_H 135.895 kJ/mol # Calculated enthalpy of reaction U+4 +# Enthalpy of formation: -591.2 kJ/mol + -analytic 4.4837e+001 1.0129e-002 -1.1787e+004 -1.9194e+001 4.6436e+005 +# -Range: 0-300 + + 1.0000 UO2++ + 0.5000 H2O = UO2+ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.0 + log_k -20.0169 + -delta_H 133.759 kJ/mol # Calculated enthalpy of reaction UO2+ +# Enthalpy of formation: -1025.13 kJ/mol + -analytic 8.0480e+000 9.5845e-003 -6.5994e+003 -3.5515e+000 -1.0298e+002 +# -Range: 0-300 + + 1.0000 VO++ + 1.0000 H+ = V+++ +0.5000 H2O +0.2500 O2 + -llnl_gamma 5.0 + log_k -15.7191 + -delta_H 79.6069 kJ/mol # Calculated enthalpy of reaction V+3 +# Enthalpy of formation: -62.39 kcal/mol + -analytic 1.6167e+001 1.1963e-002 -4.2112e+003 -8.6126e+000 -6.5717e+001 +# -Range: 0-300 + + 1.0000 VO++ + 0.5000 H2O + 0.2500 O2 = VO2+ +1.0000 H+ + -llnl_gamma 4.0 + log_k +4.5774 + -delta_H -17.2234 kJ/mol # Calculated enthalpy of reaction VO2+ +# Enthalpy of formation: -155.3 kcal/mol + -analytic 1.9732e+000 5.3936e-003 1.2240e+003 -1.2539e+000 1.9098e+001 +# -Range: 0-300 + + 1.0000 VO2+ + 2.0000 H2O = VO4--- +4.0000 H+ + -llnl_gamma 4.0 + log_k -28.4475 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO4-3 +# Enthalpy of formation: -0 kcal/mol + + 1.0000 Yb+++ + 0.5000 H2O = Yb++ +1.0000 H+ +0.2500 O2 + -llnl_gamma 4.5 + log_k -39.4595 + -delta_H 280.05 kJ/mol # Calculated enthalpy of reaction Yb+2 +# Enthalpy of formation: -126.8 kcal/mol + -analytic 1.0773e+000 9.5995e-003 -1.3833e+004 1.0723e+000 3.1365e+004 +# -Range: 0-300 + + 2.0000 H+ + 1.0000 Zr(OH)2++ = Zr++++ +2.0000 H2O + -llnl_gamma 11.0 + log_k +0.2385 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr+4 +# Enthalpy of formation: -0 kcal/mol + +4.0000 HS- + 4.0000 H+ + 2.0000 Sb(OH)3 + 2.0000 NH3 = (NH4)2Sb2S4 +6.0000 H2O + -llnl_gamma 3.0 + log_k +67.6490 + -delta_H -424.665 kJ/mol # Calculated enthalpy of reaction (NH4)2Sb2S4 +# Enthalpy of formation: -484.321 kJ/mol + -analytic -3.9259e+002 -1.1727e-001 3.2073e+004 1.5667e+002 5.4478e+002 +# -Range: 0-200 + +2.0000 NpO2++ + 2.0000 H2O = (NpO2)2(OH)2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k -6.4 + -delta_H 45.4397 kJ/mol # Calculated enthalpy of reaction (NpO2)2(OH)2+2 +# Enthalpy of formation: -537.092 kcal/mol + -analytic -4.7462e+001 -3.1413e-002 -2.1954e+003 2.3355e+001 -3.7424e+001 +# -Range: 25-150 + +5.0000 H2O + 3.0000 NpO2++ = (NpO2)3(OH)5+ +5.0000 H+ + -llnl_gamma 4.0 + log_k -17.5 + -delta_H 112.322 kJ/mol # Calculated enthalpy of reaction (NpO2)3(OH)5+ +# Enthalpy of formation: -931.717 kcal/mol + -analytic 5.4053e+002 9.1693e-002 -2.4404e+004 -2.0349e+002 -4.1639e+002 +# -Range: 25-150 + +2.0000 PuO2++ + 2.0000 H2O = (PuO2)2(OH)2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k -8.2626 + -delta_H 57.8597 kJ/mol # Calculated enthalpy of reaction (PuO2)2(OH)2+2 +# Enthalpy of formation: -2156.97 kJ/mol + -analytic 6.5448e+001 -1.6194e-003 -5.9542e+003 -2.1522e+001 -9.2929e+001 +# -Range: 0-300 + +5.0000 H2O + 3.0000 PuO2++ = (PuO2)3(OH)5+ +5.0000 H+ + -llnl_gamma 4.0 + log_k -21.655 + -delta_H 139.617 kJ/mol # Calculated enthalpy of reaction (PuO2)3(OH)5+ +# Enthalpy of formation: -3754.31 kJ/mol + -analytic 1.6151e+002 5.8182e-003 -1.4002e+004 -5.5745e+001 -2.1854e+002 +# -Range: 0-300 + +4.0000 H2O + 2.0000 TcO++ = (TcO(OH)2)2 +4.0000 H+ + -llnl_gamma 3.0 + log_k -0.1271 + -delta_H 0 # Not possible to calculate enthalpy of reaction (TcO(OH)2)2 +# Enthalpy of formation: -0 kcal/mol + +12.0000 H2O + 11.0000 UO2++ + 6.0000 HCO3- = (UO2)11(CO3)6(OH)12-2 +18.0000 H+ + -llnl_gamma 4.0 + log_k -25.7347 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)11(CO3)6(OH)12-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 UO2++ + 2.0000 H2O = (UO2)2(OH)2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k -5.6346 + -delta_H 37.6127 kJ/mol # Calculated enthalpy of reaction (UO2)2(OH)2+2 +# Enthalpy of formation: -2572.06 kJ/mol + -analytic 6.4509e+001 -7.6875e-004 -4.8433e+003 -2.1689e+001 -7.5593e+001 +# -Range: 0-300 + +3.0000 H2O + 2.0000 UO2++ + 1.0000 HCO3- = (UO2)2CO3(OH)3- +4.0000 H+ + -llnl_gamma 4.0 + log_k -11.2229 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2CO3(OH)3- +# Enthalpy of formation: -0 kcal/mol + +2.0000 UO2++ + 1.0000 H2O = (UO2)2OH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -2.7072 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2OH+3 +# Enthalpy of formation: -0 kcal/mol + +6.0000 HCO3- + 3.0000 UO2++ = (UO2)3(CO3)6-6 +6.0000 H+ + -llnl_gamma 4.0 + log_k -8.0601 + -delta_H 25.5204 kJ/mol # Calculated enthalpy of reaction (UO2)3(CO3)6-6 +# Enthalpy of formation: -7171.08 kJ/mol + -analytic 7.4044e+002 2.7299e-001 -1.7614e+004 -3.1149e+002 -2.7507e+002 +# -Range: 0-300 + +4.0000 H2O + 3.0000 UO2++ = (UO2)3(OH)4++ +4.0000 H+ + -llnl_gamma 4.5 + log_k -11.929 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)4+2 +# Enthalpy of formation: -0 kcal/mol + +5.0000 H2O + 3.0000 UO2++ = (UO2)3(OH)5+ +5.0000 H+ + -llnl_gamma 4.0 + log_k -15.5862 + -delta_H 97.1056 kJ/mol # Calculated enthalpy of reaction (UO2)3(OH)5+ +# Enthalpy of formation: -4389.09 kJ/mol + -analytic 1.6004e+002 7.0827e-003 -1.1700e+004 -5.5973e+001 -1.8261e+002 +# -Range: 0-300 + +4.0000 H2O + 3.0000 UO2++ + 1.0000 HCO3- = (UO2)3(OH)5CO2+ +4.0000 H+ + -llnl_gamma 4.0 + log_k -9.6194 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)5CO2+ +# Enthalpy of formation: -0 kcal/mol + +7.0000 H2O + 3.0000 UO2++ = (UO2)3(OH)7- +7.0000 H+ + -llnl_gamma 4.0 + log_k -31.0508 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)7- +# Enthalpy of formation: -0 kcal/mol + +3.0000 UO2++ + 3.0000 H2O + 1.0000 HCO3- = (UO2)3O(OH)2(HCO3)+ +4.0000 H+ + -llnl_gamma 4.0 + log_k -9.7129 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3O(OH)2(HCO3)+ +# Enthalpy of formation: -0 kcal/mol + +7.0000 H2O + 4.0000 UO2++ = (UO2)4(OH)7+ +7.0000 H+ + -llnl_gamma 4.0 + log_k -21.9508 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)4(OH)7+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 VO++ + 2.0000 H2O = (VO)2(OH)2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k -6.67 + -delta_H 0 # Not possible to calculate enthalpy of reaction (VO)2(OH)2+2 +# Enthalpy of formation: -0 kcal/mol + +CH3COO- + H+ = CH3COOH + -llnl_gamma 4.5 + log_k 4.7572 + -delta_H 0 # Not possible to calculate enthalpy of reaction CH3COOH +# Enthalpy of formation: -0 kcal/mol + -analytic 0.96597E+02 0.34535E-01 -0.19753E+04 -0.38593E+02 -0.30850E+02 +# -Range: 0-300 + +H+ + 2.000 HCO3- = CH3COO- + 2.0000 O2 + -llnl_gamma 4.5 + log_k -146.7494 + -delta_H 0 # Not possible to calculate enthalpy of reaction CH3COO- +# Enthalpy of formation: -0 kcal/mol + -analytic -1.3108E+03 -2.3248E-01 -4.5380E+01 4.9843E+02 6.5945E-01 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Ag+ = Ag(CH3COO)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -8.8716 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ag(Acetate)2- +# Enthalpy of formation: -0 kcal/mol + -analytic -2.8207e+002 -5.3713e-002 9.5343e+003 1.0396e+002 1.4886e+002 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Ag+ = Ag(CO3)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -18.5062 + -delta_H 1.34306 kJ/mol # Calculated enthalpy of reaction Ag(CO3)2-3 +# Enthalpy of formation: -304.2 kcal/mol + -analytic -1.6671e+002 -4.5571e-002 3.7190e+003 6.0341e+001 5.8080e+001 +# -Range: 0-300 + +1.0000 Ag+ + 1.0000 CH3COOH = AgCH3COO +1.0000 H+ + -llnl_gamma 3.0 + log_k -4.0264 + -delta_H -3.4518 kJ/mol # Calculated enthalpy of reaction AgAcetate +# Enthalpy of formation: -91.65 kcal/mol + -analytic 6.9069e+000 -1.9415e-003 -1.9953e+003 -2.6175e+000 2.5092e+005 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Ag+ = AgCO3- +1.0000 H+ + -llnl_gamma 4.0 + log_k -7.6416 + -delta_H -8.27177 kJ/mol # Calculated enthalpy of reaction AgCO3- +# Enthalpy of formation: -141.6 kcal/mol + -analytic 6.5598e+000 -1.6477e-004 -4.7079e+002 -5.0807e+000 -7.3484e+000 +# -Range: 0-300 + +1.0000 Cl- + 1.0000 Ag+ = AgCl + -llnl_gamma 3.0 + log_k +3.2971 + -delta_H -15.1126 kJ/mol # Calculated enthalpy of reaction AgCl +# Enthalpy of formation: -18.27 kcal/mol + -analytic 1.0904e+002 3.5492e-002 -1.8455e+003 -4.4502e+001 -2.8830e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Ag+ = AgCl2- + -llnl_gamma 4.0 + log_k +5.2989 + -delta_H -27.3592 kJ/mol # Calculated enthalpy of reaction AgCl2- +# Enthalpy of formation: -61.13 kcal/mol + -analytic 9.2164e+001 4.0261e-002 -1.6597e+002 -3.9721e+001 -2.6171e+000 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Ag+ = AgCl3-- + -llnl_gamma 4.0 + log_k +5.1310 + -delta_H -47.7645 kJ/mol # Calculated enthalpy of reaction AgCl3-2 +# Enthalpy of formation: -105.94 kcal/mol + -analytic 4.3732e+000 2.9568e-002 3.9818e+003 -8.6428e+000 6.2131e+001 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Ag+ = AgCl4--- + -llnl_gamma 4.0 + log_k +3.8050 + -delta_H -32.4804 kJ/mol # Calculated enthalpy of reaction AgCl4-3 +# Enthalpy of formation: -142.22 kcal/mol + -analytic -1.6176e+001 2.9523e-002 0.0000e+000 0.0000e+000 9.9602e+005 +# -Range: 0-300 + +1.0000 F- + 1.0000 Ag+ = AgF + -llnl_gamma 3.0 + log_k -0.1668 + -delta_H -9.298 kJ/mol # Calculated enthalpy of reaction AgF +# Enthalpy of formation: -238.895 kJ/mol + -analytic -6.6024e+001 -2.2350e-002 1.9514e+003 2.6663e+001 3.3160e+001 +# -Range: 0-200 + +1.0000 NO3- + 1.0000 Ag+ = AgNO3 + -llnl_gamma 3.0 + log_k -0.1979 + -delta_H 4.45178 kJ/mol # Calculated enthalpy of reaction AgNO3 +# Enthalpy of formation: -23.09 kcal/mol + -analytic 7.3866e+001 2.6050e-002 -1.5923e+003 -3.0904e+001 -2.4868e+001 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Al+++ = Al(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -5.595 + -delta_H -46.8566 kJ/mol # Calculated enthalpy of reaction Al(Acetate)2+ +# Enthalpy of formation: -372.08 kcal/mol + -analytic -4.2528e+001 2.1431e-003 3.1658e+002 1.1585e+001 5.8604e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Al+++ = Al(OH)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -10.5945 + -delta_H 98.2822 kJ/mol # Calculated enthalpy of reaction Al(OH)2+ +# Enthalpy of formation: -241.825 kcal/mol + -analytic 4.4036e+001 2.0168e-002 -5.5455e+003 -1.6987e+001 -8.6545e+001 +# -Range: 0-300 + +2.0000 SO4-- + 1.0000 Al+++ = Al(SO4)2- + -llnl_gamma 4.0 + log_k +4.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Al(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +28.0000 H2O + 13.0000 Al+++ = Al13O4(OH)24+7 +32.0000 H+ + -llnl_gamma 6.0 + log_k -98.73 + -delta_H 0 # Not possible to calculate enthalpy of reaction Al13O4(OH)24+7 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 2.0000 Al+++ = Al2(OH)2++++ +2.0000 H+ + -llnl_gamma 5.5 + log_k -7.6902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Al2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 3.0000 Al+++ = Al3(OH)4+5 +4.0000 H+ + -llnl_gamma 6.0 + log_k -13.8803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Al3(OH)4+5 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Al+++ + 1.0000 CH3COOH = AlCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.6923 + -delta_H -18.1962 kJ/mol # Calculated enthalpy of reaction AlAcetate+2 +# Enthalpy of formation: -249.13 kcal/mol + -analytic -1.9847e+001 2.0058e-003 -2.3653e+002 5.5454e+000 3.2362e+005 +# -Range: 0-300 + +1.0000 F- + 1.0000 Al+++ = AlF++ + -llnl_gamma 4.5 + log_k +7.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlF+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 F- + 1.0000 Al+++ = AlF2+ + -llnl_gamma 4.0 + log_k +12.6000 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlF2+ +# Enthalpy of formation: -0 kcal/mol + +3.0000 F- + 1.0000 Al+++ = AlF3 + -llnl_gamma 3.0 + log_k +16.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlF3 +# Enthalpy of formation: -0 kcal/mol + +4.0000 F- + 1.0000 Al+++ = AlF4- + -llnl_gamma 4.0 + log_k +19.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlF4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Al+++ = AlH2PO4++ + -llnl_gamma 4.5 + log_k +3.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlH2PO4+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 Al+++ = AlHPO4+ + -llnl_gamma 4.0 + log_k +7.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlHPO4+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Al+++ = AlO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -22.8833 + -delta_H 180.899 kJ/mol # Calculated enthalpy of reaction AlO2- +# Enthalpy of formation: -222.079 kcal/mol + -analytic 1.0803e+001 -3.4379e-003 -9.7391e+003 0.0000e+000 0.0000e+000 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Al+++ = AlOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -4.9571 + -delta_H 49.798 kJ/mol # Calculated enthalpy of reaction AlOH+2 +# Enthalpy of formation: -185.096 kcal/mol + -analytic -2.6224e-001 8.8816e-003 -1.8686e+003 -4.3195e-001 -2.9158e+001 +# -Range: 0-300 + +1.0000 SO4-- + 1.0000 Al+++ = AlSO4+ + -llnl_gamma 4.0 + log_k +3.0100 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlSO4+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 HCO3- + 1.0000 Am+++ = Am(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -8.3868 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +3.0000 HCO3- + 1.0000 Am+++ = Am(CO3)3--- +3.0000 H+ + -llnl_gamma 4.0 + log_k -15.8302 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)3-3 +# Enthalpy of formation: -0 kcal/mol + +5.0000 HCO3- + 1.0000 Am++++ = Am(CO3)5-6 +5.0000 H+ + -llnl_gamma 4.0 + log_k -12.409 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)5-6 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Am+++ = Am(OH)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -14.1145 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)2+ +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Am+++ = Am(OH)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -25.7218 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Am+++ = Am(SO4)2- + -llnl_gamma 4.0 + log_k +5.2407 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 HCO3- + 1.0000 Am+++ = AmCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.5434 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmCO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Cl- + 1.0000 Am+++ = AmCl++ + -llnl_gamma 4.5 + log_k +1.0374 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmCl+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 F- + 1.0000 Am+++ = AmF++ + -llnl_gamma 4.5 + log_k +3.3601 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmF+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 F- + 1.0000 Am+++ = AmF2+ + -llnl_gamma 4.0 + log_k +5.7204 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmF2+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Am+++ = AmH2PO4++ + -llnl_gamma 4.5 + log_k +11.4119 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmH2PO4+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 N3- + 1.0000 Am+++ = AmN3++ + -llnl_gamma 4.5 + log_k +1.6699 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmN3+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 Am+++ = AmNO3++ + -llnl_gamma 4.5 + log_k +1.3104 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmNO3+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Am+++ = AmOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -6.4072 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmOH+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Am+++ = AmSO4+ + -llnl_gamma 4.0 + log_k +3.7703 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmSO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2AsO3- + 1.0000 H+ = As(OH)3 + -llnl_gamma 3.0 + log_k +9.2048 + -delta_H -27.4054 kJ/mol # Calculated enthalpy of reaction As(OH)3 +# Enthalpy of formation: -742.2 kJ/mol + -analytic 1.3020e+002 4.7513e-002 -1.1999e+003 -5.2993e+001 -2.0422e+001 +# -Range: 0-200 + +1.0000 H2AsO3- = AsO2- +1.0000 H2O + -llnl_gamma 4.0 + log_k 0.0111 + -delta_H 0 # Not possible to calculate enthalpy of reaction AsO2- +# Enthalpy of formation: -0 kcal/mol + -analytic -2.1509e+001 -1.7680e-002 -1.9261e+001 1.0841e+001 -2.9404e-001 +# -Range: 0-300 + +1.0000 H2AsO3- = AsO2OH-- +1.0000 H+ + -llnl_gamma 4.0 + log_k -11.0171 + -delta_H 25.514 kJ/mol # Calculated enthalpy of reaction AsO2OH-2 +# Enthalpy of formation: -164.742 kcal/mol + -analytic 1.4309e+002 1.8620e-002 -6.8596e+003 -5.5222e+001 -1.0708e+002 +# -Range: 0-300 + +1.0000 H2AsO4- + 1.0000 F- = AsO3F-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +40.2451 + -delta_H 0 # Not possible to calculate enthalpy of reaction AsO3F-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2AsO4- = AsO4--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -18.3604 + -delta_H 21.4198 kJ/mol # Calculated enthalpy of reaction AsO4-3 +# Enthalpy of formation: -888.14 kJ/mol + -analytic -2.4979e+001 -1.2761e-002 2.8369e+003 3.4878e+000 -6.8736e+005 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Au+ = Au(CH3COO)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -9.0013 + -delta_H -8.91192 kJ/mol # Calculated enthalpy of reaction Au(CH3COO)2- +# Enthalpy of formation: -186.75 kcal/mol + -analytic -2.2338e+002 -4.6312e-002 7.0942e+003 8.2606e+001 1.1076e+002 +# -Range: 0-300 + +1.0000 Au+ + 1.0000 CH3COOH = AuCH3COO +1.0000 H+ + -llnl_gamma 3.0 + log_k -4.3174 + -delta_H 0.87864 kJ/mol # Calculated enthalpy of reaction AuCH3COO +# Enthalpy of formation: -68.31 kcal/mol + -analytic -1.1812e+000 -4.1120e-003 -1.4752e+003 4.5665e-001 1.7019e+005 +# -Range: 0-300 + +2.0000 B(OH)3 = B2O(OH)5- +1.0000 H+ + -llnl_gamma 4.0 + log_k -18.6851 + -delta_H 0 # Not possible to calculate enthalpy of reaction B2O(OH)5- +# Enthalpy of formation: -0 kcal/mol + +2.0000 F- + 1.0000 H+ + 1.0000 B(OH)3 = BF2(OH)2- +1.0000 H2O + -llnl_gamma 4.0 + log_k +6.6174 + -delta_H 0 # Not possible to calculate enthalpy of reaction BF2(OH)2- +# Enthalpy of formation: -0 kcal/mol + +3.0000 F- + 2.0000 H+ + 1.0000 B(OH)3 = BF3OH- +2.0000 H2O + -llnl_gamma 4.0 + log_k +13.1908 + -delta_H -178.577 kJ/mol # Calculated enthalpy of reaction BF3OH- +# Enthalpy of formation: -403.317 kcal/mol + -analytic 3.3411e+002 -3.7303e-002 -8.6507e+003 -1.1345e+002 -1.3508e+002 +# -Range: 0-300 + +4.0000 F- + 3.0000 H+ + 1.0000 B(OH)3 = BF4- +3.0000 H2O + -llnl_gamma 4.0 + log_k +18.0049 + -delta_H -16.4473 kJ/mol # Calculated enthalpy of reaction BF4- +# Enthalpy of formation: -376.4 kcal/mol + -analytic 2.5491e+002 1.0443e-001 -3.3332e+003 -1.0378e+002 -5.2087e+001 +# -Range: 0-300 + +1.0000 B(OH)3 = BO2- +1.0000 H+ +1.0000 H2O + -llnl_gamma 4.0 + log_k -9.2449 + -delta_H 16.3302 kJ/mol # Calculated enthalpy of reaction BO2- +# Enthalpy of formation: -184.6 kcal/mol + -analytic -1.0500e+002 -3.3447e-002 1.4706e+003 4.0724e+001 2.2978e+001 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Ba++ = Ba(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -8.0118 + -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Ba(CH3COO)2 +# Enthalpy of formation: -358.01 kcal/mol + -analytic -1.4566e+001 3.1394e-004 -3.9564e+003 5.1906e+000 6.1407e+005 +# -Range: 0-300 + +1.0000 O_phthalate-2 + 1.0000 Ba++ = Ba(O_phthalate) + -llnl_gamma 3.0 + log_k +2.3300 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ba(O_phthalate) +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Ba++ + 1.0000 B(OH)3 = BaB(OH)4+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -7.8012 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaB(OH)4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ba++ + 1.0000 CH3COOH = BaCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.7677 + -delta_H 7.322 kJ/mol # Calculated enthalpy of reaction BaCH3COO+ +# Enthalpy of formation: -242.85 kcal/mol + -analytic -1.5623e+001 2.9282e-003 -3.9534e+002 4.3959e+000 1.2829e+005 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Ba++ = BaCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -7.6834 + -delta_H 31.5808 kJ/mol # Calculated enthalpy of reaction BaCO3 +# Enthalpy of formation: -285.85 kcal/mol + -analytic 2.1878e+002 5.2368e-002 -8.2472e+003 -8.6644e+001 -1.2875e+002 +# -Range: 0-300 + +1.0000 Cl- + 1.0000 Ba++ = BaCl+ + -llnl_gamma 4.0 + log_k -0.4977 + -delta_H 11.142 kJ/mol # Calculated enthalpy of reaction BaCl+ +# Enthalpy of formation: -165.77 kcal/mol + -analytic 1.1016e+002 4.2325e-002 -2.8039e+003 -4.6010e+001 -4.3785e+001 +# -Range: 0-300 + +1.0000 F- + 1.0000 Ba++ = BaF+ + -llnl_gamma 4.0 + log_k -0.1833 + -delta_H 8.95376 kJ/mol # Calculated enthalpy of reaction BaF+ +# Enthalpy of formation: -206.51 kcal/mol + -analytic 1.0349e+002 4.0336e-002 -2.5195e+003 -4.3334e+001 -3.9346e+001 +# -Range: 0-300 + +1.0000 NO3- + 1.0000 Ba++ = BaNO3+ + -llnl_gamma 4.0 + log_k +0.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaNO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Ba++ = BaOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -13.47 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaOH+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Be++ = Be(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -6.8023 + -delta_H -52.4255 kJ/mol # Calculated enthalpy of reaction Be(CH3COO)2 +# Enthalpy of formation: -336.23 kcal/mol + -analytic -3.5242e+001 5.1285e-003 -4.8914e+002 8.2862e+000 7.1774e+005 +# -Range: 0-300 + +1.0000 Be++ + 1.0000 CH3COOH = BeCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.1079 + -delta_H -22.761 kJ/mol # Calculated enthalpy of reaction BeCH3COO+ +# Enthalpy of formation: -213.04 kcal/mol + -analytic -1.9418e+001 5.2172e-004 -8.5071e+001 5.2755e+000 3.0215e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Be++ = BeO2-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -32.161 + -delta_H 163.737 kJ/mol # Calculated enthalpy of reaction BeO2-2 +# Enthalpy of formation: -189 kcal/mol + -analytic 7.0860e+000 -3.8474e-002 -1.1400e+004 4.2138e+000 -1.7789e+002 +# -Range: 0-300 + +2.0000 H+ + 2.0000 Br- + 0.5000 O2 = Br2 +1.0000 H2O + -llnl_gamma 3.0 + log_k +5.6834 + -delta_H 0 # Not possible to calculate enthalpy of reaction Br2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HCO3- + 1.0000 H+ = CO2 +1.0000 H2O + -CO2_llnl_gamma + log_k +6.3447 + -delta_H -9.7027 kJ/mol # Calculated enthalpy of reaction CO2 +# Enthalpy of formation: -98.9 kcal/mol + -analytic -1.0534e+001 2.1746e-002 2.5216e+003 7.9125e-001 3.9351e+001 +# -Range: 0-300 + +1.0000 HCO3- = CO3-- +1.0000 H+ + -llnl_gamma 4.5 + log_k -10.3288 + -delta_H 14.6984 kJ/mol # Calculated enthalpy of reaction CO3-2 +# Enthalpy of formation: -161.385 kcal/mol + -analytic -6.9958e+001 -3.3526e-002 -7.0846e+001 2.8224e+001 -1.0849e+000 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Ca++ = Ca(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -7.3814 + -delta_H -2.7196 kJ/mol # Calculated enthalpy of reaction Ca(CH3COO)2 +# Enthalpy of formation: -362.65 kcal/mol + -analytic -1.0320e+001 4.0012e-003 -3.6281e+003 2.4421e+000 7.0175e+005 +# -Range: 0-300 + +1.0000 O_phthalate-2 + 1.0000 Ca++ = Ca(O_phthalate) + -llnl_gamma 3.0 + log_k +2.4200 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca(O_phthalate) +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Ca++ + 1.0000 B(OH)3 = CaB(OH)4+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -7.4222 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaB(OH)4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ca++ + 1.0000 CH3COOH = CaCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.8263 + -delta_H 1.17152 kJ/mol # Calculated enthalpy of reaction CaCH3COO+ +# Enthalpy of formation: -245.62 kcal/mol + -analytic -8.8826e+000 3.1672e-003 -1.0764e+003 2.0526e+000 2.3599e+005 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Ca++ = CaCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -7.0017 + -delta_H 30.5767 kJ/mol # Calculated enthalpy of reaction CaCO3 +# Enthalpy of formation: -287.39 kcal/mol + -analytic 2.3045e+002 5.5350e-002 -8.5056e+003 -9.1096e+001 -1.3279e+002 +# -Range: 0-300 + +1.0000 Cl- + 1.0000 Ca++ = CaCl+ + -llnl_gamma 4.0 + log_k -0.6956 + -delta_H 2.02087 kJ/mol # Calculated enthalpy of reaction CaCl+ +# Enthalpy of formation: -169.25 kcal/mol + -analytic 8.1498e+001 3.8387e-002 -1.3763e+003 -3.5968e+001 -2.1501e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Ca++ = CaCl2 + -llnl_gamma 3.0 + log_k -0.6436 + -delta_H -5.8325 kJ/mol # Calculated enthalpy of reaction CaCl2 +# Enthalpy of formation: -211.06 kcal/mol + -analytic 1.8178e+002 7.6910e-002 -3.1088e+003 -7.8760e+001 -4.8563e+001 +# -Range: 0-300 + +1.0000 F- + 1.0000 Ca++ = CaF+ + -llnl_gamma 4.0 + log_k +0.6817 + -delta_H 5.6484 kJ/mol # Calculated enthalpy of reaction CaF+ +# Enthalpy of formation: -208.6 kcal/mol + -analytic 7.8058e+001 3.8276e-002 -1.3289e+003 -3.4071e+001 -2.0759e+001 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Ca++ = CaH2PO4+ + -llnl_gamma 4.0 + log_k +1.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaH2PO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HCO3- + 1.0000 Ca++ = CaHCO3+ + -llnl_gamma 4.0 + log_k +1.0467 + -delta_H 1.45603 kJ/mol # Calculated enthalpy of reaction CaHCO3+ +# Enthalpy of formation: -294.35 kcal/mol + -analytic 5.5985e+001 3.4639e-002 -3.6972e+002 -2.5864e+001 -5.7859e+000 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 Ca++ = CaHPO4 + -llnl_gamma 3.0 + log_k +2.7400 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaHPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 Ca++ = CaNO3+ + -llnl_gamma 4.0 + log_k +0.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaNO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Ca++ = CaOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -12.85 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaOH+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Ca++ = CaP2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +3.0537 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaP2O7-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 Ca++ = CaPO4- +1.0000 H+ + -llnl_gamma 4.0 + log_k -5.8618 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaPO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Ca++ = CaSO4 + -llnl_gamma 3.0 + log_k +2.1111 + -delta_H 5.4392 kJ/mol # Calculated enthalpy of reaction CaSO4 +# Enthalpy of formation: -345.9 kcal/mol + -analytic 2.8618e+002 8.4084e-002 -7.6880e+003 -1.1449e+002 -1.2005e+002 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Cd++ = Cd(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -6.3625 + -delta_H -17.4891 kJ/mol # Calculated enthalpy of reaction Cd(CH3COO)2 +# Enthalpy of formation: -254.52 kcal/mol + -analytic -1.9344e+001 2.5894e-003 -3.2847e+003 5.8489e+000 7.8041e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Cd++ = Cd(CH3COO)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -10.8558 + -delta_H -40.0409 kJ/mol # Calculated enthalpy of reaction Cd(CH3COO)3- +# Enthalpy of formation: -376.01 kcal/mol + -analytic 4.8290e+001 -3.4317e-003 -1.5122e+004 -1.3203e+001 2.2479e+006 +# -Range: 0-300 + +4.0000 CH3COOH + 1.0000 Cd++ = Cd(CH3COO)4-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -16.9163 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(CH3COO)4-2 +# Enthalpy of formation: -0 kcal/mol + + 2.0000 Cyanide- + 1.0000 Cd++ = Cd(Cyanide)2 + -llnl_gamma 3.0 + log_k +10.3551 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)2 + # Enthalpy of formation: -0 kcal/mol + + 3.0000 Cyanide- + 1.0000 Cd++ = Cd(Cyanide)3- + -llnl_gamma 4.0 + log_k +14.8191 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)3- + # Enthalpy of formation: -0 kcal/mol + + 4.0000 Cyanide- + 1.0000 Cd++ = Cd(Cyanide)4-- + -llnl_gamma 4.0 + log_k +18.2670 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)4-2 + # Enthalpy of formation: -0 kcal/mol + + +2.0000 HCO3- + 1.0000 Cd++ = Cd(CO3)2-- +2.0000 H+ + -llnl_gamma 4.0 + log_k -14.2576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(CO3)2-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 N3- + 1.0000 Cd++ = Cd(N3)2 + -llnl_gamma 0.0 + log_k +2.4606 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 N3- + 1.0000 Cd++ = Cd(N3)3- + -llnl_gamma 4.0 + log_k +3.1263 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 N3- + 1.0000 Cd++ = Cd(N3)4-- + -llnl_gamma 4.0 + log_k +3.4942 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)4-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 NH3 + 1.0000 Cd++ = Cd(NH3)++ + -llnl_gamma 4.5 + log_k +2.5295 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(NH3)+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 NH3 + 1.0000 Cd++ = Cd(NH3)2++ + -llnl_gamma 4.5 + log_k +4.8760 + -delta_H -27.6533 kJ/mol # Calculated enthalpy of reaction Cd(NH3)2+2 +# Enthalpy of formation: -266.225 kJ/mol + -analytic 1.0738e+002 1.6071e-003 -3.2536e+003 -3.7202e+001 -5.0801e+001 +# -Range: 0-300 + +4.0000 NH3 + 1.0000 Cd++ = Cd(NH3)4++ + -llnl_gamma 4.5 + log_k +7.2914 + -delta_H -49.0684 kJ/mol # Calculated enthalpy of reaction Cd(NH3)4+2 +# Enthalpy of formation: -450.314 kJ/mol + -analytic 1.5670e+002 -9.4949e-003 -5.0986e+003 -5.2316e+001 -7.9603e+001 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Cd++ = Cd(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -20.3402 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Cd++ = Cd(OH)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -33.2852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 Cd++ = Cd(OH)4-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -47.3303 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)4-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Cl- + 1.0000 Cd++ = Cd(OH)Cl +1.0000 H+ + -llnl_gamma 3.0 + log_k -7.4328 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)Cl +# Enthalpy of formation: -0 kcal/mol + +2.0000 Thiocyanate- + 1.0000 Cd++ = Cd(Thiocyanate)2 + -llnl_gamma 3.0 + log_k +1.8649 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 Thiocyanate- + 1.0000 Cd++ = Cd(Thiocyanate)3- + -llnl_gamma 4.0 + log_k +1.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)3- +# Enthalpy of formation: -0 kcal/mol + +2.0000 Cd++ + 1.0000 H2O = Cd2OH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -9.3851 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd2OH+3 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 4.0000 Cd++ = Cd4(OH)4++++ +4.0000 H+ + -llnl_gamma 5.5 + log_k -362.1263 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd4(OH)4+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Cd++ + 1.0000 Br- = CdBr+ + -llnl_gamma 4.0 + log_k +2.1424 + -delta_H -3.35588 kJ/mol # Calculated enthalpy of reaction CdBr+ +# Enthalpy of formation: -200.757 kJ/mol + -analytic 1.4922e+002 5.0059e-002 -3.3035e+003 -6.0984e+001 -5.1593e+001 +# -Range: 0-300 + +2.0000 Br- + 1.0000 Cd++ = CdBr2 + -llnl_gamma 3.0 + log_k +2.8614 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdBr2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 Br- + 1.0000 Cd++ = CdBr3- + -llnl_gamma 4.0 + log_k +3.0968 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdBr3- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Cd++ + 1.0000 CH3COOH = CdCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.8294 + -delta_H -7.02912 kJ/mol # Calculated enthalpy of reaction CdCH3COO+ +# Enthalpy of formation: -135.92 kcal/mol + -analytic -8.8425e+000 1.7178e-003 -1.1758e+003 2.4435e+000 3.0321e+005 +# -Range: 0-300 + +1.0000 Cd++ + 1.0000 Cyanide- = CdCyanide+ + -llnl_gamma 4.0 + log_k +5.3129 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdCyanide+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HCO3- + 1.0000 Cd++ = CdCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -7.3288 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdCO3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Cl- + 1.0000 Cd++ = CdCl+ + -llnl_gamma 4.0 + log_k +2.7059 + -delta_H 2.33843 kJ/mol # Calculated enthalpy of reaction CdCl+ +# Enthalpy of formation: -240.639 kJ/mol +2.0000 Cl- + 1.0000 Cd++ = CdCl2 + -llnl_gamma 3.0 + log_k +3.3384 + -delta_H 5.1261 kJ/mol # Calculated enthalpy of reaction CdCl2 +# Enthalpy of formation: -404.931 kJ/mol + -analytic 1.4052e+002 4.9221e-002 -3.2625e+003 -5.6946e+001 -5.5451e+001 +# -Range: 0-200 + +3.0000 Cl- + 1.0000 Cd++ = CdCl3- + -llnl_gamma 4.0 + log_k +2.7112 + -delta_H 15.9388 kJ/mol # Calculated enthalpy of reaction CdCl3- +# Enthalpy of formation: -561.198 kJ/mol + -analytic 3.5108e+002 1.0219e-001 -9.9103e+003 -1.3965e+002 -1.5474e+002 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Cd++ = CdHCO3+ + -llnl_gamma 4.0 + log_k +1.5000 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdHCO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 I- + 1.0000 Cd++ = CdI+ + -llnl_gamma 4.0 + log_k +2.0710 + -delta_H -9.02584 kJ/mol # Calculated enthalpy of reaction CdI+ +# Enthalpy of formation: -141.826 kJ/mol + -analytic 1.5019e+002 5.0320e-002 -3.0810e+003 -6.1738e+001 -4.8120e+001 +# -Range: 0-300 + +2.0000 I- + 1.0000 Cd++ = CdI2 + -llnl_gamma 3.0 + log_k +3.4685 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdI2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 I- + 1.0000 Cd++ = CdI3- + -llnl_gamma 4.0 + log_k +4.5506 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdI3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 I- + 1.0000 Cd++ = CdI4-- + -llnl_gamma 4.0 + log_k +5.3524 + -delta_H -38.8566 kJ/mol # Calculated enthalpy of reaction CdI4-2 +# Enthalpy of formation: -342.364 kJ/mol + -analytic 4.3154e+002 1.4257e-001 -8.4464e+003 -1.7795e+002 -1.3193e+002 +# -Range: 0-300 + +1.0000 N3- + 1.0000 Cd++ = CdN3+ + -llnl_gamma 4.0 + log_k +1.4970 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdN3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO2- + 1.0000 Cd++ = CdNO2+ + -llnl_gamma 4.0 + log_k +2.3700 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdNO2+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Cd++ = CdOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -10.0751 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdOH+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Cd++ = CdP2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +4.8094 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdP2O7-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Thiocyanate- + 1.0000 Cd++ = CdThiocyanate+ + -llnl_gamma 4.0 + log_k +1.3218 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdThiocyanate+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Cd++ = CdSO4 + -llnl_gamma 3.0 + log_k +0.0028 + -delta_H 0.20436 kJ/mol # Calculated enthalpy of reaction CdSO4 +# Enthalpy of formation: -985.295 kJ/mol + -analytic -8.9926e+000 -1.9109e-003 2.7454e+002 3.4949e+000 4.6651e+000 +# -Range: 0-200 + +1.0000 SeO4-- + 1.0000 Cd++ = CdSeO4 + -llnl_gamma 3.0 + log_k +2.2700 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdSeO4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Ce+++ = Ce(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.8159 + -delta_H -22.9702 kJ/mol # Calculated enthalpy of reaction Ce(CH3COO)2+ +# Enthalpy of formation: -405.09 kcal/mol + -analytic -3.4653e+001 2.0716e-004 -6.3400e+002 1.0678e+001 4.8922e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Ce+++ = Ce(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.151 + -delta_H -38.7438 kJ/mol # Calculated enthalpy of reaction Ce(CH3COO)3 +# Enthalpy of formation: -524.96 kcal/mol + -analytic -2.3361e+001 2.3896e-003 -1.8035e+003 5.0888e+000 7.1021e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Ce+++ = Ce(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -8.1576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Ce+++ = Ce(HPO4)2- + -llnl_gamma 4.0 + log_k +8.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Ce++++ = Ce(OH)2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k +2.0098 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)2+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Ce+++ = Ce(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -6.1437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 2.0000 Ce++++ = Ce2(OH)2+6 +2.0000 H+ + -llnl_gamma 6.0 + log_k +3.0098 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(OH)2+6 +# Enthalpy of formation: -0 kcal/mol + +5.0000 H2O + 3.0000 Ce+++ = Ce3(OH)5++++ +5.0000 H+ + -llnl_gamma 5.5 + log_k -33.4754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(OH)5+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ce+++ + 1.0000 Br- = CeBr++ + -llnl_gamma 4.5 + log_k +0.3797 + -delta_H 3.0585 kJ/mol # Calculated enthalpy of reaction CeBr+2 +# Enthalpy of formation: -195.709 kcal/mol + -analytic 7.5790e+001 3.6040e-002 -1.2647e+003 -3.3094e+001 -1.9757e+001 +# -Range: 0-300 + +1.0000 Ce+++ + 1.0000 CH3COOH = CeCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.0304 + -delta_H -12.0918 kJ/mol # Calculated enthalpy of reaction CeCH3COO+2 +# Enthalpy of formation: -286.39 kcal/mol + -analytic -1.6080e+001 6.6239e-004 -6.0721e+002 5.0845e+000 2.9512e+005 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Ce+++ = CeCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.9284 + -delta_H 93.345 kJ/mol # Calculated enthalpy of reaction CeCO3+ +# Enthalpy of formation: -309.988 kcal/mol + -analytic 2.3292e+002 5.3153e-002 -7.1180e+003 -9.2061e+001 -1.1114e+002 +# -Range: 0-300 + +1.0000 Cl- + 1.0000 Ce+++ = CeCl++ + -llnl_gamma 4.5 + log_k +0.3086 + -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction CeCl+2 +# Enthalpy of formation: -203.8 kcal/mol + -analytic 8.3534e+001 3.8166e-002 -2.0058e+003 -3.5504e+001 -3.1324e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Ce+++ = CeCl2+ + -llnl_gamma 4.0 + log_k +0.0308 + -delta_H 20.7777 kJ/mol # Calculated enthalpy of reaction CeCl2+ +# Enthalpy of formation: -242.3 kcal/mol + -analytic 2.3011e+002 8.1428e-002 -6.1292e+003 -9.4468e+001 -9.5708e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Ce+++ = CeCl3 + -llnl_gamma 3.0 + log_k -0.3936 + -delta_H 15.4766 kJ/mol # Calculated enthalpy of reaction CeCl3 +# Enthalpy of formation: -283.5 kcal/mol + -analytic 4.4073e+002 1.2994e-001 -1.2308e+004 -1.7722e+002 -1.9218e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Ce+++ = CeCl4- + -llnl_gamma 4.0 + log_k -0.7447 + -delta_H -1.95811 kJ/mol # Calculated enthalpy of reaction CeCl4- +# Enthalpy of formation: -327.6 kcal/mol + -analytic 5.2230e+002 1.3490e-001 -1.4859e+004 -2.0747e+002 -2.3201e+002 +# -Range: 0-300 + +1.0000 ClO4- + 1.0000 Ce+++ = CeClO4++ + -llnl_gamma 4.5 + log_k +1.9102 + -delta_H -49.0197 kJ/mol # Calculated enthalpy of reaction CeClO4+2 +# Enthalpy of formation: -210.026 kcal/mol + -analytic -1.3609e+001 1.8115e-002 3.9869e+003 -1.3033e+000 6.2215e+001 +# -Range: 0-300 + +1.0000 F- + 1.0000 Ce+++ = CeF++ + -llnl_gamma 4.5 + log_k +4.2221 + -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction CeF+2 +# Enthalpy of formation: -242 kcal/mol + -analytic 1.0303e+002 4.1730e-002 -2.8424e+003 -4.1094e+001 -4.4383e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Ce+++ = CeF2+ + -llnl_gamma 4.0 + log_k +7.2714 + -delta_H 15.0624 kJ/mol # Calculated enthalpy of reaction CeF2+ +# Enthalpy of formation: -324.1 kcal/mol + -analytic 2.5063e+002 8.5224e-002 -6.2219e+003 -1.0017e+002 -9.7160e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Ce+++ = CeF3 + -llnl_gamma 3.0 + log_k +9.5144 + -delta_H -6.0668 kJ/mol # Calculated enthalpy of reaction CeF3 +# Enthalpy of formation: -409.3 kcal/mol + -analytic 4.6919e+002 1.3664e-001 -1.1745e+004 -1.8629e+002 -1.8340e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Ce+++ = CeF4- + -llnl_gamma 4.0 + log_k +11.3909 + -delta_H -45.6056 kJ/mol # Calculated enthalpy of reaction CeF4- +# Enthalpy of formation: -498.9 kcal/mol + -analytic 5.3522e+002 1.3856e-001 -1.2722e+004 -2.1112e+002 -1.9868e+002 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Ce+++ = CeH2PO4++ + -llnl_gamma 4.5 + log_k +9.6684 + -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction CeH2PO4+2 +# Enthalpy of formation: -480.1 kcal/mol + -analytic 1.1338e+002 6.3771e-002 5.2908e+001 -4.9649e+001 7.9189e-001 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Ce+++ = CeHCO3++ + -llnl_gamma 4.5 + log_k +1.9190 + -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction CeHCO3+2 +# Enthalpy of formation: -330.2 kcal/mol + -analytic 4.4441e+001 3.2077e-002 -3.0714e+002 -2.0622e+001 -4.8060e+000 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 Ce+++ = CeHPO4+ + -llnl_gamma 4.0 + log_k +5.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction CeHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 IO3- + 1.0000 Ce+++ = CeIO3++ + -llnl_gamma 4.5 + log_k +1.9000 + -delta_H -21.1627 kJ/mol # Calculated enthalpy of reaction CeIO3+2 +# Enthalpy of formation: -225.358 kcal/mol + -analytic 3.3756e+001 2.8528e-002 1.2847e+003 -1.8042e+001 2.0036e+001 +# -Range: 0-300 + +1.0000 NO3- + 1.0000 Ce+++ = CeNO3++ + -llnl_gamma 4.5 + log_k +1.3143 + -delta_H -26.6563 kJ/mol # Calculated enthalpy of reaction CeNO3+2 +# Enthalpy of formation: -223.2 kcal/mol + -analytic 2.2772e+001 2.5931e-002 1.9950e+003 -1.4490e+001 3.1124e+001 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Ce+++ = CeO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -16.4103 + -delta_H 112.202 kJ/mol # Calculated enthalpy of reaction CeO+ +# Enthalpy of formation: -208.9 kcal/mol + -analytic 1.9881e+002 3.1302e-002 -1.4331e+004 -7.1323e+001 -2.2368e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Ce+++ = CeO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -38.758 + -delta_H 308.503 kJ/mol # Calculated enthalpy of reaction CeO2- +# Enthalpy of formation: -230.3 kcal/mol + -analytic 1.0059e+002 3.4824e-003 -1.5873e+004 -3.3056e+001 -4.7656e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Ce+++ = CeO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -26.1503 + -delta_H 228.17 kJ/mol # Calculated enthalpy of reaction CeO2H +# Enthalpy of formation: -249.5 kcal/mol + -analytic 3.5650e+002 4.6708e-002 -2.4320e+004 -1.2731e+002 -3.7959e+002 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Ce+++ = CeOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -8.4206 + -delta_H 73.2911 kJ/mol # Calculated enthalpy of reaction CeOH+2 +# Enthalpy of formation: -218.2 kcal/mol + -analytic 7.5809e+001 1.2863e-002 -6.7244e+003 -2.6473e+001 -1.0495e+002 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Ce++++ = CeOH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k +3.2049 + -delta_H 0 # Not possible to calculate enthalpy of reaction CeOH+3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 Ce+++ = CePO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k -0.9718 + -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Ce+++ = CeSO4+ + -llnl_gamma 4.0 + log_k -3.687 + -delta_H 19.2464 kJ/mol # Calculated enthalpy of reaction CeSO4+ +# Enthalpy of formation: -380.2 kcal/mol + -analytic 3.0156e+002 8.5149e-002 -1.1025e+004 -1.1866e+002 -1.7213e+002 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Co++ = Co(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -7.1468 + -delta_H -22.4262 kJ/mol # Calculated enthalpy of reaction Co(CH3COO)2 +# Enthalpy of formation: -251.46 kcal/mol + -analytic -2.0661e+001 2.9014e-003 -2.2146e+003 5.1702e+000 6.4968e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Co++ = Co(CH3COO)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -11.281 + -delta_H -48.2415 kJ/mol # Calculated enthalpy of reaction Co(CH3COO)3- +# Enthalpy of formation: -373.73 kcal/mol + -analytic 6.3384e+001 -4.0669e-003 -1.4715e+004 -1.9518e+001 2.1524e+006 +# -Range: 0-300 + +2.0000 HS- + 1.0000 Co++ = Co(HS)2 + -llnl_gamma 3.0 + log_k +9.0306 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(HS)2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Co++ = Co(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -18.8 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 Co++ = Co(OH)4-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -45.7803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)4-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 2.0000 Co++ = Co2OH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -11.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co2OH+3 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 4.0000 Co++ = Co4(OH)4++++ +4.0000 H+ + -llnl_gamma 5.5 + log_k -30.3803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co4(OH)4+4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 Br- + 1.0000 Co++ = CoBr2 + -llnl_gamma 3.0 + log_k -0.0358 + -delta_H -0.56568 kJ/mol # Calculated enthalpy of reaction CoBr2 +# Enthalpy of formation: -301.73 kJ/mol + -analytic 5.8731e+000 8.0908e-004 -1.8986e+002 -2.2295e+000 -3.2261e+000 +# -Range: 0-200 + +1.0000 Co++ + 1.0000 CH3COOH = CoCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.2985 + -delta_H -8.70272 kJ/mol # Calculated enthalpy of reaction CoCH3COO+ +# Enthalpy of formation: -132.08 kcal/mol + -analytic -5.4858e+000 1.9147e-003 -1.1292e+003 9.0555e-001 2.8223e+005 +# -Range: 0-300 + +1.0000 Co++ + 1.0000 Cl- = CoCl+ + -llnl_gamma 4.0 + log_k +0.1547 + -delta_H 1.71962 kJ/mol # Calculated enthalpy of reaction CoCl+ +# Enthalpy of formation: -53.422 kcal/mol + -analytic 1.5234e+002 5.6958e-002 -3.3258e+003 -6.3849e+001 -5.1942e+001 +# -Range: 0-300 + +1.0000 HS- + 1.0000 Co++ = CoHS+ + -llnl_gamma 4.0 + log_k +5.9813 + -delta_H 0 # Not possible to calculate enthalpy of reaction CoHS+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 I- + 1.0000 Co++ = CoI2 + -llnl_gamma 3.0 + log_k -0.0944 + -delta_H 3.1774 kJ/mol # Calculated enthalpy of reaction CoI2 +# Enthalpy of formation: -168.785 kJ/mol + -analytic 3.6029e+001 1.0128e-002 -1.1219e+003 -1.4301e+001 -1.9064e+001 +# -Range: 0-200 + +1.0000 NO3- + 1.0000 Co++ = CoNO3+ + -llnl_gamma 4.0 + log_k +0.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction CoNO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Co++ + S2O3-- = CoS2O3 + -llnl_gamma 3.0 + log_k 0.8063 + -delta_H 0 # Not possible to calculate enthalpy of reaction CoS2O3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Co++ = CoSO4 + -llnl_gamma 3.0 + log_k +0.0436 + -delta_H 0.3842 kJ/mol # Calculated enthalpy of reaction CoSO4 +# Enthalpy of formation: -967.375 kJ/mol + -analytic 2.4606e+000 1.0086e-003 -6.1450e+001 -1.0148e+000 -1.0444e+000 +# -Range: 0-200 + +1.0000 SeO4-- + 1.0000 Co++ = CoSeO4 + -llnl_gamma 3.0 + log_k +2.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Cr+++ = Cr(OH)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -9.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)2+ +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Cr+++ = Cr(OH)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -18 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)3 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 Cr+++ = Cr(OH)4- +4.0000 H+ + -llnl_gamma 4.0 + log_k -27.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)4- +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 2.0000 Cr+++ = Cr2(OH)2++++ +2.0000 H+ + -llnl_gamma 5.5 + log_k -5.06 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H+ + 2.0000 CrO4-- = Cr2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +14.5192 + -delta_H -13.8783 kJ/mol # Calculated enthalpy of reaction Cr2O7-2 +# Enthalpy of formation: -356.2 kcal/mol + -analytic 1.3749e+002 6.5773e-002 -7.9472e+002 -5.6525e+001 -1.2441e+001 +# -Range: 0-300 + +4.0000 H2O + 3.0000 Cr+++ = Cr3(OH)4+5 +4.0000 H+ + -llnl_gamma 6.0 + log_k -8.15 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr3(OH)4+5 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Cr+++ + 1.0000 Br- = CrBr++ + -llnl_gamma 4.5 + log_k -2.7813 + -delta_H 33.564 kJ/mol # Calculated enthalpy of reaction CrBr+2 +# Enthalpy of formation: -78.018 kcal/mol + -analytic 9.4384e+001 3.4704e-002 -3.6750e+003 -3.8461e+001 -5.7373e+001 +# -Range: 0-300 + +1.0000 Cr+++ + 1.0000 Cl- = CrCl++ + -llnl_gamma 4.5 + log_k -0.149 + -delta_H 0 # Not possible to calculate enthalpy of reaction CrCl+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 Cl- + 1.0000 Cr+++ = CrCl2+ + -llnl_gamma 4.0 + log_k +0.1596 + -delta_H 41.2919 kJ/mol # Calculated enthalpy of reaction CrCl2+ +# Enthalpy of formation: -126.997 kcal/mol + -analytic 2.0114e+002 7.3878e-002 -6.2218e+003 -8.1677e+001 -9.7144e+001 +# -Range: 0-300 + +1.0000 Cl- + 2.000 H+ + 1.0000 CrO4-- = CrO3Cl- + 1.0000 H2O + -llnl_gamma 4.0 + log_k 7.5270 + -delta_H 0 # Not possible to calculate enthalpy of reaction CrO3Cl- +# Enthalpy of formation: -0 kcal/mol + -analytic 2.7423e+002 1.0013e-001 -6.0072e+003 -1.1168e+002 -9.3817e+001 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Cr+++ = CrOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -4 + -delta_H 0 # Not possible to calculate enthalpy of reaction CrOH+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Cs+ = Cs(CH3COO)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -9.771 + -delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Cs(CH3COO)2- +# Enthalpy of formation: -293.57 kcal/mol + -analytic -1.6956e+002 -4.0378e-002 4.5773e+003 6.3241e+001 7.1475e+001 +# -Range: 0-300 + +1.0000 Cs+ + 1.0000 Br- = CsBr + -llnl_gamma 3.0 + log_k -0.2712 + -delta_H 10.9621 kJ/mol # Calculated enthalpy of reaction CsBr +# Enthalpy of formation: -88.09 kcal/mol + -analytic 1.2064e+002 3.2000e-002 -3.8770e+003 -4.7458e+001 -6.0533e+001 +# -Range: 0-300 + +1.0000 Cs+ + 1.0000 CH3COOH = CsCH3COO +1.0000 H+ + -llnl_gamma 3.0 + log_k -4.7352 + -delta_H 6.0668 kJ/mol # Calculated enthalpy of reaction CsCH3COO +# Enthalpy of formation: -176.32 kcal/mol + -analytic 2.4280e+001 -2.8642e-003 -3.1339e+003 -8.1616e+000 2.2684e+005 +# -Range: 0-300 + +1.0000 Cs+ + 1.0000 Cl- = CsCl + -llnl_gamma 3.0 + log_k -0.1385 + -delta_H 2.73215 kJ/mol # Calculated enthalpy of reaction CsCl +# Enthalpy of formation: -100.95 kcal/mol + -analytic 1.2472e+002 3.3730e-002 -3.9130e+003 -4.9212e+001 -6.1096e+001 +# -Range: 0-300 + +1.0000 I- + 1.0000 Cs+ = CsI + -llnl_gamma 3.0 + log_k +0.2639 + -delta_H -6.56888 kJ/mol # Calculated enthalpy of reaction CsI +# Enthalpy of formation: -76.84 kcal/mol + -analytic 1.1555e+002 3.1419e-002 -3.3496e+003 -4.5828e+001 -5.2302e+001 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Cu++ = Cu(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -5.8824 + -delta_H -25.899 kJ/mol # Calculated enthalpy of reaction Cu(CH3COO)2 +# Enthalpy of formation: -222.69 kcal/mol + -analytic -2.6689e+001 1.8048e-003 -1.8244e+003 7.7008e+000 6.5408e+005 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Cu+ = Cu(CH3COO)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -9.2139 + -delta_H -19.5476 kJ/mol # Calculated enthalpy of reaction Cu(CH3COO)2- +# Enthalpy of formation: -219.74 kcal/mol + -analytic -3.2712e+002 -5.9087e-002 1.1386e+004 1.2017e+002 1.7777e+002 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Cu++ = Cu(CH3COO)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -9.3788 + -delta_H -53.2205 kJ/mol # Calculated enthalpy of reaction Cu(CH3COO)3- +# Enthalpy of formation: -345.32 kcal/mol + -analytic 3.9475e+001 -6.2867e-003 -1.3233e+004 -1.0643e+001 2.1121e+006 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Cu++ = Cu(CO3)2-- +2.0000 H+ + -llnl_gamma 4.0 + log_k -10.4757 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cu(CO3)2-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 NH3 + 1.0000 Cu++ = Cu(NH3)2++ + -llnl_gamma 4.5 + log_k +7.4512 + -delta_H -45.1269 kJ/mol # Calculated enthalpy of reaction Cu(NH3)2+2 +# Enthalpy of formation: -142.112 kJ/mol + -analytic 1.1526e+002 4.8192e-003 -2.5139e+003 -4.0733e+001 -3.9261e+001 +# -Range: 0-300 + +3.0000 NH3 + 1.0000 Cu++ = Cu(NH3)3++ + -llnl_gamma 4.5 + log_k +10.2719 + -delta_H -67.2779 kJ/mol # Calculated enthalpy of reaction Cu(NH3)3+2 +# Enthalpy of formation: -245.6 kJ/mol + -analytic 1.3945e+002 -3.8236e-004 -2.8137e+003 -4.8336e+001 -4.3946e+001 +# -Range: 0-300 + +2.0000 NO2- + 1.0000 Cu++ = Cu(NO2)2 + -llnl_gamma 3.0 + log_k +3.0300 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cu(NO2)2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Cu+ + 1.0000 CH3COOH = CuCH3COO +1.0000 H+ + -llnl_gamma 3.0 + log_k -4.4274 + -delta_H -4.19237 kJ/mol # Calculated enthalpy of reaction CuCH3COO +# Enthalpy of formation: -99.97 kcal/mol + -analytic 6.3784e+000 -4.5464e-004 -1.9995e+003 -2.8359e+000 2.7224e+005 +# -Range: 0-300 + +1.0000 Cu++ + 1.0000 CH3COOH = CuCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.5252 + -delta_H -11.3805 kJ/mol # Calculated enthalpy of reaction CuCH3COO+ +# Enthalpy of formation: -103.12 kcal/mol + -analytic -1.4930e+001 5.1278e-004 -3.4874e+002 4.3605e+000 2.3504e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 HCO3- + 1.0000 Cu++ = CuCO3(OH)2-- +3.0000 H+ + -llnl_gamma 4.0 + log_k -23.444 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3(OH)2-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HCO3- + 1.0000 Cu++ = CuCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -3.3735 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Cu++ + 1.0000 Cl- = CuCl+ + -llnl_gamma 4.0 + log_k +0.4370 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 Cl- + 1.0000 Cu++ = CuCl2 + -llnl_gamma 3.0 + log_k +0.1585 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 Cl- + 1.0000 Cu+ = CuCl2- + -llnl_gamma 4.0 + log_k +4.8212 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2- +# Enthalpy of formation: -0 kcal/mol + +3.0000 Cl- + 1.0000 Cu+ = CuCl3-- + -llnl_gamma 4.0 + log_k +5.6289 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl3-2 +# Enthalpy of formation: -0 kcal/mol + +4.0000 Cl- + 1.0000 Cu++ = CuCl4-- + -llnl_gamma 4.0 + log_k -4.5681 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl4-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 F- + 1.0000 Cu++ = CuF+ + -llnl_gamma 4.0 + log_k +1.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuF+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Cu++ = CuH2PO4+ + -llnl_gamma 4.0 + log_k +8.9654 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuH2PO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 Cu++ = CuHPO4 + -llnl_gamma 3.0 + log_k +4.0600 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuHPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 NH3 + 1.0000 Cu++ = CuNH3++ + -llnl_gamma 4.5 + log_k +4.0400 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuNH3+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO2- + 1.0000 Cu++ = CuNO2+ + -llnl_gamma 4.0 + log_k +2.0200 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuNO2+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Cu++ = CuO2-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -39.4497 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuO2-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Cu++ = CuOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -7.2875 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuOH+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 Cu++ = CuPO4- +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.4718 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuPO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Cu++ = CuSO4 + -llnl_gamma 0.0 + log_k +2.3600 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuSO4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Dy+++ = Dy(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.9625 + -delta_H -29.3298 kJ/mol # Calculated enthalpy of reaction Dy(CH3COO)2+ +# Enthalpy of formation: -405.71 kcal/mol + -analytic -2.7249e+001 2.7507e-003 -1.7500e+003 7.9356e+000 6.8668e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Dy+++ = Dy(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.3489 + -delta_H -49.4549 kJ/mol # Calculated enthalpy of reaction Dy(CH3COO)3 +# Enthalpy of formation: -526.62 kcal/mol + -analytic -2.4199e+001 6.2065e-003 -2.8937e+003 5.0176e+000 1.0069e+006 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Dy+++ = Dy(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.4576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Dy+++ = Dy(HPO4)2- + -llnl_gamma 4.0 + log_k +9.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +# Redundant with DyO2- +#4.0000 H2O + 1.0000 Dy+++ = Dy(OH)4- +4.0000 H+ +# -llnl_gamma 4.0 +# log_k -33.4803 +# -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)4- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Dy+++ = Dy(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.4437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Dy+++ = Dy(SO4)2- + -llnl_gamma 4.0 + log_k +5.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Dy+++ + 1.0000 CH3COOH = DyCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1037 + -delta_H -14.8532 kJ/mol # Calculated enthalpy of reaction DyCH3COO+2 +# Enthalpy of formation: -286.15 kcal/mol + -analytic -1.3635e+001 1.7329e-003 -9.4636e+002 4.0900e+000 3.6282e+005 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Dy+++ = DyCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.3324 + -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction DyCO3+ +# Enthalpy of formation: -310.1 kcal/mol + -analytic 2.3742e+002 5.4342e-002 -6.9953e+003 -9.3949e+001 -1.0922e+002 +# -Range: 0-300 + +1.0000 Dy+++ + 1.0000 Cl- = DyCl++ + -llnl_gamma 4.5 + log_k +0.2353 + -delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction DyCl+2 +# Enthalpy of formation: -203.2 kcal/mol + -analytic 6.9134e+001 3.7129e-002 -1.3839e+003 -3.0432e+001 -2.1615e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Dy+++ = DyCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction DyCl2+ +# Enthalpy of formation: -242.2 kcal/mol + -analytic 1.8868e+002 7.7901e-002 -4.3528e+003 -7.9735e+001 -6.7978e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Dy+++ = DyCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 8.78222 kJ/mol # Calculated enthalpy of reaction DyCl3 +# Enthalpy of formation: -284.2 kcal/mol + -analytic 3.6761e+002 1.2471e-001 -9.0651e+003 -1.5147e+002 -1.4156e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Dy+++ = DyCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -14.0917 kJ/mol # Calculated enthalpy of reaction DyCl4- +# Enthalpy of formation: -329.6 kcal/mol + -analytic 3.9134e+002 1.2288e-001 -9.2351e+003 -1.6078e+002 -1.4422e+002 +# -Range: 0-300 + +1.0000 F- + 1.0000 Dy+++ = DyF++ + -llnl_gamma 4.5 + log_k +4.6619 + -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction DyF+2 +# Enthalpy of formation: -241.1 kcal/mol + -analytic 9.1120e+001 4.1193e-002 -2.3302e+003 -3.6734e+001 -3.6388e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Dy+++ = DyF2+ + -llnl_gamma 4.0 + log_k +8.1510 + -delta_H 12.552 kJ/mol # Calculated enthalpy of reaction DyF2+ +# Enthalpy of formation: -323.8 kcal/mol + -analytic 2.1325e+002 8.2483e-002 -4.5864e+003 -8.6587e+001 -7.1629e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Dy+++ = DyF3 + -llnl_gamma 3.0 + log_k +10.7605 + -delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction DyF3 +# Enthalpy of formation: -409.8 kcal/mol + -analytic 3.9766e+002 1.3143e-001 -8.5607e+003 -1.6056e+002 -1.3370e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Dy+++ = DyF4- + -llnl_gamma 4.0 + log_k +12.8569 + -delta_H -57.3208 kJ/mol # Calculated enthalpy of reaction DyF4- +# Enthalpy of formation: -500.8 kcal/mol + -analytic 4.1672e+002 1.2922e-001 -7.4445e+003 -1.6867e+002 -1.1629e+002 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Dy+++ = DyH2PO4++ + -llnl_gamma 4.5 + log_k +9.3751 + -delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction DyH2PO4+2 +# Enthalpy of formation: -479.7 kcal/mol + -analytic 9.8183e+001 6.2578e-002 7.1784e+002 -4.4383e+001 1.1172e+001 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Dy+++ = DyHCO3++ + -llnl_gamma 4.5 + log_k +1.6991 + -delta_H 7.10443 kJ/mol # Calculated enthalpy of reaction DyHCO3+2 +# Enthalpy of formation: -329.7 kcal/mol + -analytic 2.8465e+001 3.0703e-002 3.9229e+002 -1.5036e+001 6.1127e+000 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 Dy+++ = DyHPO4+ + -llnl_gamma 4.0 + log_k +5.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction DyHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 Dy+++ = DyNO3++ + -llnl_gamma 4.5 + log_k +0.1415 + -delta_H -30.4219 kJ/mol # Calculated enthalpy of reaction DyNO3+2 +# Enthalpy of formation: -223.2 kcal/mol + -analytic 6.4353e+000 2.4556e-002 2.5866e+003 -8.9975e+000 4.0359e+001 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Dy+++ = DyO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -16.1171 + -delta_H 108.018 kJ/mol # Calculated enthalpy of reaction DyO+ +# Enthalpy of formation: -209 kcal/mol + -analytic 1.9069e+002 3.0358e-002 -1.3796e+004 -6.8532e+001 -2.1532e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Dy+++ = DyO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -33.4804 + -delta_H 273.776 kJ/mol # Calculated enthalpy of reaction DyO2- +# Enthalpy of formation: -237.7 kcal/mol + -analytic 7.7395e+001 4.4204e-004 -1.3570e+004 -2.4546e+001 -4.2320e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Dy+++ = DyO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -24.8309 + -delta_H 217.71 kJ/mol # Calculated enthalpy of reaction DyO2H +# Enthalpy of formation: -251.1 kcal/mol + -analytic 3.3576e+002 4.6004e-002 -2.2868e+004 -1.2027e+002 -3.5693e+002 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Dy+++ = DyOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.8342 + -delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction DyOH+2 +# Enthalpy of formation: -216.5 kcal/mol + -analytic 7.0856e+001 1.2473e-002 -6.2419e+003 -2.4841e+001 -9.7420e+001 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 Dy+++ = DyPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k +0.1782 + -delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Dy+++ = DySO4+ + -llnl_gamma 4.0 + log_k +3.6430 + -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction DySO4+ +# Enthalpy of formation: -379 kcal/mol + -analytic 3.0672e+002 8.6459e-002 -9.0386e+003 -1.2063e+002 -1.4113e+002 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Er+++ = Er(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.9844 + -delta_H -32.8026 kJ/mol # Calculated enthalpy of reaction Er(CH3COO)2+ +# Enthalpy of formation: -408.54 kcal/mol + -analytic -3.1458e+001 1.4715e-003 -1.0556e+003 9.1586e+000 6.1669e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Er+++ = Er(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.3783 + -delta_H -55.187 kJ/mol # Calculated enthalpy of reaction Er(CH3COO)3 +# Enthalpy of formation: -529.99 kcal/mol + -analytic -2.1575e+001 5.9740e-003 -2.0489e+003 3.3624e+000 8.8933e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Er+++ = Er(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.2576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Er+++ = Er(HPO4)2- + -llnl_gamma 4.0 + log_k +10.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +# Redundant with ErO2- +#4.0000 H2O + 1.0000 Er+++ = Er(OH)4- +4.0000 H+ +# -llnl_gamma 4.0 +# log_k -32.5803 +# -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)4- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Er+++ = Er(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.2437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Er+++ = Er(SO4)2- + -llnl_gamma 4.0 + log_k +5.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Er+++ + 1.0000 CH3COOH = ErCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1184 + -delta_H -16.4013 kJ/mol # Calculated enthalpy of reaction ErCH3COO+2 +# Enthalpy of formation: -288.52 kcal/mol + -analytic -1.2519e+001 1.5558e-003 -8.5344e+002 3.5918e+000 3.4888e+005 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Er+++ = ErCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.1858 + -delta_H 87.0188 kJ/mol # Calculated enthalpy of reaction ErCO3+ +# Enthalpy of formation: -312.6 kcal/mol + -analytic 2.3838e+002 5.4549e-002 -6.9433e+003 -9.4373e+001 -1.0841e+002 +# -Range: 0-300 + +1.0000 Er+++ + 1.0000 Cl- = ErCl++ + -llnl_gamma 4.5 + log_k +0.3086 + -delta_H 12.6901 kJ/mol # Calculated enthalpy of reaction ErCl+2 +# Enthalpy of formation: -205.4 kcal/mol + -analytic 7.4113e+001 3.7462e-002 -1.5300e+003 -3.2257e+001 -2.3896e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Er+++ = ErCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 15.3385 kJ/mol # Calculated enthalpy of reaction ErCl2+ +# Enthalpy of formation: -244.7 kcal/mol + -analytic 2.0259e+002 7.8907e-002 -4.8271e+003 -8.4835e+001 -7.5382e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Er+++ = ErCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 5.01662 kJ/mol # Calculated enthalpy of reaction ErCl3 +# Enthalpy of formation: -287.1 kcal/mol + -analytic 3.9721e+002 1.2757e-001 -1.0045e+004 -1.6244e+002 -1.5686e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Er+++ = ErCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -20.7861 kJ/mol # Calculated enthalpy of reaction ErCl4- +# Enthalpy of formation: -333.2 kcal/mol + -analytic 4.3471e+002 1.2627e-001 -1.0669e+004 -1.7677e+002 -1.6660e+002 +# -Range: 0-300 + +1.0000 F- + 1.0000 Er+++ = ErF++ + -llnl_gamma 4.5 + log_k +4.7352 + -delta_H 24.058 kJ/mol # Calculated enthalpy of reaction ErF+2 +# Enthalpy of formation: -242.9 kcal/mol + -analytic 9.7079e+001 4.1707e-002 -2.6028e+003 -3.8805e+001 -4.0643e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Er+++ = ErF2+ + -llnl_gamma 4.0 + log_k +8.2976 + -delta_H 12.9704 kJ/mol # Calculated enthalpy of reaction ErF2+ +# Enthalpy of formation: -325.7 kcal/mol + -analytic 2.2892e+002 8.3842e-002 -5.2174e+003 -9.2172e+001 -8.1481e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Er+++ = ErF3 + -llnl_gamma 3.0 + log_k +10.9071 + -delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction ErF3 +# Enthalpy of formation: -411.9 kcal/mol + -analytic 4.2782e+002 1.3425e-001 -9.7064e+003 -1.7148e+002 -1.5158e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Er+++ = ErF4- + -llnl_gamma 4.0 + log_k +13.0768 + -delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction ErF4- +# Enthalpy of formation: -503.5 kcal/mol + -analytic 4.6524e+002 1.3372e-001 -9.1895e+003 -1.8636e+002 -1.4353e+002 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Er+++ = ErH2PO4++ + -llnl_gamma 4.5 + log_k +9.4484 + -delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction ErH2PO4+2 +# Enthalpy of formation: -482.2 kcal/mol + -analytic 1.0254e+002 6.2786e-002 6.3590e+002 -4.6029e+001 9.8920e+000 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Er+++ = ErHCO3++ + -llnl_gamma 4.5 + log_k +1.7724 + -delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction ErHCO3+2 +# Enthalpy of formation: -332.2 kcal/mol + -analytic 3.2450e+001 3.0822e-002 3.1601e+002 -1.6528e+001 4.9212e+000 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 Er+++ = ErHPO4+ + -llnl_gamma 4.0 + log_k +5.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction ErHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 Er+++ = ErNO3++ + -llnl_gamma 4.5 + log_k +0.1415 + -delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction ErNO3+2 +# Enthalpy of formation: -226 kcal/mol + -analytic 1.0381e+001 2.4710e-002 2.5752e+003 -1.0596e+001 4.0181e+001 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Er+++ = ErO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -15.9705 + -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction ErO+ +# Enthalpy of formation: -211.6 kcal/mol + -analytic 1.7556e+002 2.8655e-002 -1.3134e+004 -6.3050e+001 -2.0499e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Er+++ = ErO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -32.6008 + -delta_H 266.245 kJ/mol # Calculated enthalpy of reaction ErO2- +# Enthalpy of formation: -241.5 kcal/mol + -analytic 1.4987e+002 9.1241e-003 -1.8521e+004 -4.9740e+001 -2.8905e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Er+++ = ErO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -24.3178 + -delta_H 212.689 kJ/mol # Calculated enthalpy of reaction ErO2H +# Enthalpy of formation: -254.3 kcal/mol + -analytic 3.1493e+002 4.4381e-002 -2.1821e+004 -1.1287e+002 -3.4059e+002 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Er+++ = ErOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.7609 + -delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction ErOH+2 +# Enthalpy of formation: -219 kcal/mol + -analytic 5.7142e+001 1.0986e-002 -5.6684e+003 -1.9867e+001 -8.8467e+001 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 Er+++ = ErPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k +0.3782 + -delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Er+++ = ErSO4+ + -llnl_gamma 4.0 + log_k +3.5697 + -delta_H 20.3008 kJ/mol # Calculated enthalpy of reaction ErSO4+ +# Enthalpy of formation: -381.048 kcal/mol + -analytic 3.0363e+002 8.5667e-002 -8.9667e+003 -1.1942e+002 -1.4001e+002 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Eu+++ = Eu(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.6912 + -delta_H -28.3257 kJ/mol # Calculated enthalpy of reaction Eu(CH3COO)2+ +# Enthalpy of formation: -383.67 kcal/mol + -analytic -2.7589e+001 1.5772e-003 -1.1008e+003 7.9899e+000 5.6652e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Eu+++ = Eu(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -7.9824 + -delta_H -47.3629 kJ/mol # Calculated enthalpy of reaction Eu(CH3COO)3 +# Enthalpy of formation: -504.32 kcal/mol + -analytic -3.7470e+001 1.9276e-003 -1.0318e+003 9.7078e+000 7.4558e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Eu+++ = Eu(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -8.3993 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +3.0000 HCO3- + 1.0000 Eu+++ = Eu(CO3)3--- +3.0000 H+ + -llnl_gamma 4.0 + log_k -16.8155 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)3-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Eu+++ = Eu(HPO4)2- + -llnl_gamma 4.0 + log_k +9.6000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +# Redundant with EuO+ +#2.0000 H2O + 1.0000 Eu+++ = Eu(OH)2+ +2.0000 H+ +# -llnl_gamma 4.0 +# log_k -14.8609 +# -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2+ +## Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 HCO3- + 1.0000 Eu+++ = Eu(OH)2CO3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -17.8462 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2CO3- +# Enthalpy of formation: -0 kcal/mol + +# Redundant with EuO2H +#3.0000 H2O + 1.0000 Eu+++ = Eu(OH)3 +3.0000 H+ +# -llnl_gamma 3.0 +# log_k -24.1253 +# -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)3 +## Enthalpy of formation: -0 kcal/mol + +# Redundant with EuO2- +#4.0000 H2O + 1.0000 Eu+++ = Eu(OH)4- +4.0000 H+ +# -llnl_gamma 4.0 +# log_k -36.5958 +# -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)4- +## Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Eu+++ = Eu(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.9837 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Eu+++ = Eu(SO4)2- + -llnl_gamma 4.0 + log_k +5.4693 + -delta_H 25.627 kJ/mol # Calculated enthalpy of reaction Eu(SO4)2- +# Enthalpy of formation: -2399 kJ/mol + -analytic 4.5178e+002 1.2285e-001 -1.3400e+004 -1.7697e+002 -2.0922e+002 +# -Range: 0-300 + +2.0000 H2O + 2.0000 Eu+++ = Eu2(OH)2++++ +2.0000 H+ + -llnl_gamma 5.5 + log_k -6.9182 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Eu+++ + 1.0000 Br- = EuBr++ + -llnl_gamma 4.5 + log_k +0.5572 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuBr+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 Br- + 1.0000 Eu+++ = EuBr2+ + -llnl_gamma 4.0 + log_k +0.2145 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuBr2+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Eu+++ + 1.0000 BrO3- = EuBrO3++ + -llnl_gamma 4.5 + log_k +4.5823 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuBrO3+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Eu+++ + 1.0000 CH3COOH = EuCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -1.9571 + -delta_H -14.5603 kJ/mol # Calculated enthalpy of reaction EuCH3COO+2 +# Enthalpy of formation: -264.28 kcal/mol + -analytic -1.5090e+001 1.0352e-003 -6.4435e+002 4.6225e+000 3.1649e+005 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Eu+++ = EuCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.4057 + -delta_H 90.7844 kJ/mol # Calculated enthalpy of reaction EuCO3+ +# Enthalpy of formation: -287.9 kcal/mol + -analytic 2.3548e+002 5.3819e-002 -6.9908e+003 -9.3137e+001 -1.0915e+002 +# -Range: 0-300 + +1.0000 Eu++ + 1.0000 Cl- = EuCl+ + -llnl_gamma 4.0 + log_k +0.3819 + -delta_H 8.50607 kJ/mol # Calculated enthalpy of reaction EuCl+ +# Enthalpy of formation: -164 kcal/mol + -analytic 6.8695e+001 3.7619e-002 -1.0809e+003 -3.0665e+001 -1.6887e+001 +# -Range: 0-300 + +1.0000 Eu+++ + 1.0000 Cl- = EuCl++ + -llnl_gamma 4.5 + log_k +0.3086 + -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction EuCl+2 +# Enthalpy of formation: -181.3 kcal/mol + -analytic 7.9275e+001 3.7878e-002 -1.7895e+003 -3.4041e+001 -2.7947e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Eu++ = EuCl2 + -llnl_gamma 3.0 + log_k +1.2769 + -delta_H 5.71534 kJ/mol # Calculated enthalpy of reaction EuCl2 +# Enthalpy of formation: -204.6 kcal/mol + -analytic 1.0474e+002 6.7132e-002 -7.0448e+002 -4.8928e+001 -1.1024e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Eu+++ = EuCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 18.6857 kJ/mol # Calculated enthalpy of reaction EuCl2+ +# Enthalpy of formation: -220.1 kcal/mol + -analytic 2.1758e+002 8.0336e-002 -5.5499e+003 -9.0087e+001 -8.6665e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Eu+++ = EuCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 11.2926 kJ/mol # Calculated enthalpy of reaction EuCl3 +# Enthalpy of formation: -261.8 kcal/mol + -analytic 4.2075e+002 1.2890e-001 -1.1288e+004 -1.7043e+002 -1.7627e+002 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Eu++ = EuCl3- + -llnl_gamma 4.0 + log_k +2.0253 + -delta_H -3.76978 kJ/mol # Calculated enthalpy of reaction EuCl3- +# Enthalpy of formation: -246.8 kcal/mol + -analytic 1.1546e+001 6.4683e-002 3.7299e+003 -1.6672e+001 5.8196e+001 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Eu+++ = EuCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -9.90771 kJ/mol # Calculated enthalpy of reaction EuCl4- +# Enthalpy of formation: -306.8 kcal/mol + -analytic 4.8122e+002 1.3081e-001 -1.2950e+004 -1.9302e+002 -2.0222e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Eu++ = EuCl4-- + -llnl_gamma 4.0 + log_k +2.8470 + -delta_H -19.9493 kJ/mol # Calculated enthalpy of reaction EuCl4-2 +# Enthalpy of formation: -290.6 kcal/mol + -analytic -1.2842e+002 5.0789e-002 9.8815e+003 3.3565e+001 1.5423e+002 +# -Range: 0-300 + +1.0000 F- + 1.0000 Eu++ = EuF+ + -llnl_gamma 4.0 + log_k -1.3487 + -delta_H 16.9452 kJ/mol # Calculated enthalpy of reaction EuF+ +# Enthalpy of formation: -202.2 kcal/mol + -analytic 6.2412e+001 3.5839e-002 -1.3660e+003 -2.8223e+001 -2.1333e+001 +# -Range: 0-300 + +1.0000 F- + 1.0000 Eu+++ = EuF++ + -llnl_gamma 4.5 + log_k +4.4420 + -delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction EuF+2 +# Enthalpy of formation: -219.2 kcal/mol + -analytic 1.0063e+002 4.1834e-002 -2.7355e+003 -4.0195e+001 -4.2714e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Eu++ = EuF2 + -llnl_gamma 3.0 + log_k -2.0378 + -delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction EuF2 +# Enthalpy of formation: -282.2 kcal/mol + -analytic 1.2065e+002 7.1705e-002 -1.7998e+003 -5.5760e+001 -2.8121e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Eu+++ = EuF2+ + -llnl_gamma 4.0 + log_k +7.7112 + -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction EuF2+ +# Enthalpy of formation: -301.7 kcal/mol + -analytic 2.4099e+002 8.4714e-002 -5.7702e+003 -9.6640e+001 -9.0109e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Eu+++ = EuF3 + -llnl_gamma 3.0 + log_k +10.1741 + -delta_H -8.9956 kJ/mol # Calculated enthalpy of reaction EuF3 +# Enthalpy of formation: -387.3 kcal/mol + -analytic 4.5022e+002 1.3560e-001 -1.0801e+004 -1.7951e+002 -1.6867e+002 +# -Range: 0-300 + +3.0000 F- + 1.0000 Eu++ = EuF3- + -llnl_gamma 4.0 + log_k -2.5069 + -delta_H 3.5564 kJ/mol # Calculated enthalpy of reaction EuF3- +# Enthalpy of formation: -365.7 kcal/mol + -analytic -2.8441e+001 5.5972e-002 4.4573e+003 -2.2782e+000 6.9558e+001 +# -Range: 0-300 + +4.0000 F- + 1.0000 Eu+++ = EuF4- + -llnl_gamma 4.0 + log_k +12.1239 + -delta_H -52.3 kJ/mol # Calculated enthalpy of reaction EuF4- +# Enthalpy of formation: -477.8 kcal/mol + -analytic 5.0246e+002 1.3629e-001 -1.1092e+004 -1.9952e+002 -1.7323e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Eu++ = EuF4-- + -llnl_gamma 4.0 + log_k -2.8294 + -delta_H -37.656 kJ/mol # Calculated enthalpy of reaction EuF4-2 +# Enthalpy of formation: -455.7 kcal/mol + -analytic -1.8730e+002 3.9237e-002 1.2303e+004 5.3179e+001 1.9204e+002 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Eu+++ = EuH2PO4++ + -llnl_gamma 4.5 + log_k +9.4484 + -delta_H -17.0916 kJ/mol # Calculated enthalpy of reaction EuH2PO4+2 +# Enthalpy of formation: -457.6 kcal/mol + -analytic 1.0873e+002 6.3416e-002 2.7202e+002 -4.8113e+001 4.2122e+000 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Eu+++ = EuHCO3++ + -llnl_gamma 4.5 + log_k +1.6258 + -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction EuHCO3+2 +# Enthalpy of formation: -307.5 kcal/mol + -analytic 3.9266e+001 3.1608e-002 -9.8731e+001 -1.8875e+001 -1.5524e+000 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 Eu+++ = EuHPO4+ + -llnl_gamma 4.0 + log_k +5.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 IO3- + 1.0000 Eu+++ = EuIO3++ + -llnl_gamma 4.5 + log_k +2.1560 + -delta_H 11.8314 kJ/mol # Calculated enthalpy of reaction EuIO3+2 +# Enthalpy of formation: -814.927 kJ/mol + -analytic 1.4970e+002 4.7369e-002 -4.1559e+003 -5.9687e+001 -6.4893e+001 +# -Range: 0-300 + +1.0000 NO3- + 1.0000 Eu+++ = EuNO3++ + -llnl_gamma 4.5 + log_k +0.8745 + -delta_H -32.0955 kJ/mol # Calculated enthalpy of reaction EuNO3+2 +# Enthalpy of formation: -201.8 kcal/mol + -analytic 1.7398e+001 2.5467e-002 2.2683e+003 -1.2810e+001 3.5389e+001 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Eu+++ = EuO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -16.337 + -delta_H 110.947 kJ/mol # Calculated enthalpy of reaction EuO+ +# Enthalpy of formation: -186.5 kcal/mol + -analytic 1.8876e+002 3.0194e-002 -1.3836e+004 -6.7770e+001 -2.1595e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Eu+++ = EuO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -34.5066 + -delta_H 281.307 kJ/mol # Calculated enthalpy of reaction EuO2- +# Enthalpy of formation: -214.1 kcal/mol + -analytic 7.5244e+001 3.7089e-004 -1.3587e+004 -2.3859e+001 -4.6713e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Eu+++ = EuO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -25.4173 + -delta_H 222.313 kJ/mol # Calculated enthalpy of reaction EuO2H +# Enthalpy of formation: -228.2 kcal/mol + -analytic 3.6754e+002 5.3868e-002 -2.4034e+004 -1.3272e+002 -3.7514e+002 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 H2O + 1.0000 Eu+++ = EuOH(CO3)2-- +3.0000 H+ + -llnl_gamma 4.0 + log_k -15.176 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuOH(CO3)2-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Eu+++ = EuOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.9075 + -delta_H 78.0065 kJ/mol # Calculated enthalpy of reaction EuOH+2 +# Enthalpy of formation: -194.373 kcal/mol + -analytic 6.7691e+001 1.2066e-002 -6.1871e+003 -2.3617e+001 -9.6563e+001 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 H2O + 1.0000 Eu+++ = EuOHCO3 +2.0000 H+ + -llnl_gamma 3.0 + log_k -8.4941 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 Eu+++ = EuPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k -0.1218 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Eu+++ = EuSO4+ + -llnl_gamma 4.0 + log_k +3.6430 + -delta_H 62.3416 kJ/mol # Calculated enthalpy of reaction EuSO4+ +# Enthalpy of formation: -347.2 kcal/mol + -analytic 3.0587e+002 8.6208e-002 -9.0387e+003 -1.2026e+002 -1.4113e+002 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Fe++ = Fe(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -7.0295 + -delta_H -20.2924 kJ/mol # Calculated enthalpy of reaction Fe(CH3COO)2 +# Enthalpy of formation: -259.1 kcal/mol + -analytic -2.9862e+001 1.3901e-003 -1.6908e+003 8.6283e+000 6.0125e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Fe++ = Fe(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -20.6 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Fe+++ = Fe(OH)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -5.67 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2+ +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Fe+++ = Fe(OH)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -12 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3 +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Fe++ = Fe(OH)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -31 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 Fe+++ = Fe(OH)4- +4.0000 H+ + -llnl_gamma 4.0 + log_k -21.6 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4- +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 Fe++ = Fe(OH)4-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -46 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Fe+++ = Fe(SO4)2- + -llnl_gamma 4.0 + log_k +3.2137 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 2.0000 Fe+++ = Fe2(OH)2++++ +2.0000 H+ + -llnl_gamma 5.5 + log_k -2.95 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 3.0000 Fe+++ = Fe3(OH)4+5 +4.0000 H+ + -llnl_gamma 6.0 + log_k -6.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe3(OH)4+5 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Fe++ + 1.0000 CH3COOH = FeCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.4671 + -delta_H -3.80744 kJ/mol # Calculated enthalpy of reaction FeCH3COO+ +# Enthalpy of formation: -139.06 kcal/mol + -analytic -1.3781e+001 9.6253e-004 -7.5310e+002 4.0135e+000 2.3416e+005 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Fe++ = FeCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -5.5988 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeCO3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HCO3- + 1.0000 Fe+++ = FeCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -0.6088 + -delta_H -50.208 kJ/mol # Calculated enthalpy of reaction FeCO3+ +# Enthalpy of formation: -188.748 kcal/mol + -analytic 1.7100e+002 8.0413e-002 -4.3217e+002 -7.8449e+001 -6.7948e+000 +# -Range: 0-300 + +1.0000 Fe++ + 1.0000 Cl- = FeCl+ + -llnl_gamma 4.0 + log_k -0.1605 + -delta_H 3.02503 kJ/mol # Calculated enthalpy of reaction FeCl+ +# Enthalpy of formation: -61.26 kcal/mol + -analytic 8.2435e+001 3.7755e-002 -1.4765e+003 -3.5918e+001 -2.3064e+001 +# -Range: 0-300 + +1.0000 Fe+++ + 1.0000 Cl- = FeCl++ + -llnl_gamma 4.5 + log_k -0.8108 + -delta_H 36.6421 kJ/mol # Calculated enthalpy of reaction FeCl+2 +# Enthalpy of formation: -180.018 kJ/mol + -analytic 1.6186e+002 5.9436e-002 -5.1913e+003 -6.5852e+001 -8.1053e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Fe++ = FeCl2 + -llnl_gamma 3.0 + log_k -2.4541 + -delta_H 6.46846 kJ/mol # Calculated enthalpy of reaction FeCl2 +# Enthalpy of formation: -100.37 kcal/mol + -analytic 1.9171e+002 7.8070e-002 -4.1048e+003 -8.2292e+001 -6.4108e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Fe+++ = FeCl2+ + -llnl_gamma 4.0 + log_k +2.1300 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl2+ +# Enthalpy of formation: -0 kcal/mol + +4.0000 Cl- + 1.0000 Fe+++ = FeCl4- + -llnl_gamma 4.0 + log_k -0.79 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4- +# Enthalpy of formation: -0 kcal/mol + +4.0000 Cl- + 1.0000 Fe++ = FeCl4-- + -llnl_gamma 4.0 + log_k -1.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4-2 +# Enthalpy of formation: -0 kcal/mol + -analytic -2.4108e+002 -6.0086e-003 9.7979e+003 8.4084e+001 1.5296e+002 +# -Range: 0-300 + +1.0000 Fe++ + 1.0000 F- = FeF+ + -llnl_gamma 4.0 + log_k +1.3600 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeF+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Fe+++ + 1.0000 F- = FeF++ + -llnl_gamma 4.5 + log_k +4.1365 + -delta_H 14.327 kJ/mol # Calculated enthalpy of reaction FeF+2 +# Enthalpy of formation: -370.601 kJ/mol + -analytic 1.7546e+002 6.3754e-002 -4.3166e+003 -7.1052e+001 -6.7408e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Fe+++ = FeF2+ + -llnl_gamma 4.0 + log_k +8.3498 + -delta_H 23.9776 kJ/mol # Calculated enthalpy of reaction FeF2+ +# Enthalpy of formation: -696.298 kJ/mol + -analytic 2.9080e+002 1.0393e-001 -7.2118e+003 -1.1688e+002 -1.1262e+002 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Fe++ = FeH2PO4+ + -llnl_gamma 4.0 + log_k +2.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Fe+++ = FeH2PO4++ + -llnl_gamma 4.5 + log_k +4.1700 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HCO3- + 1.0000 Fe++ = FeHCO3+ + -llnl_gamma 4.0 + log_k +2.7200 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeHCO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 Fe++ = FeHPO4 + -llnl_gamma 3.0 + log_k +3.6000 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 Fe+++ = FeHPO4+ + -llnl_gamma 4.0 + log_k +10.1800 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO2- + 1.0000 Fe+++ = FeNO2++ + -llnl_gamma 4.5 + log_k +3.1500 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeNO2+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 Fe+++ = FeNO3++ + -llnl_gamma 4.5 + log_k +1.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeNO3+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Fe++ = FeOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -9.5 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2O + 1.0000 Fe+++ = FeOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.19 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 Fe++ = FePO4- +1.0000 H+ + -llnl_gamma 4.0 + log_k -4.3918 + -delta_H 0 # Not possible to calculate enthalpy of reaction FePO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Fe++ = FeSO4 + -llnl_gamma 3.0 + log_k +2.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeSO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Fe+++ = FeSO4+ + -llnl_gamma 4.0 + log_k +1.9276 + -delta_H 27.181 kJ/mol # Calculated enthalpy of reaction FeSO4+ +# Enthalpy of formation: -932.001 kJ/mol + -analytic 2.5178e+002 1.0080e-001 -6.0977e+003 -1.0483e+002 -9.5223e+001 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Gd+++ = Gd(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.9625 + -delta_H -22.3426 kJ/mol # Calculated enthalpy of reaction Gd(CH3COO)2+ +# Enthalpy of formation: -401.74 kcal/mol + -analytic -4.3124e+001 1.2995e-004 -4.3494e+002 1.3677e+001 5.1224e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Gd+++ = Gd(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.3489 + -delta_H -37.9907 kJ/mol # Calculated enthalpy of reaction Gd(CH3COO)3 +# Enthalpy of formation: -521.58 kcal/mol + -analytic -8.8296e+001 -5.0939e-003 1.2268e+003 2.8513e+001 6.0745e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Gd+++ = Gd(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.5576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Gd+++ = Gd(HPO4)2- + -llnl_gamma 4.0 + log_k +9.6000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +# Redundant with GdO2- +#4.0000 H2O + 1.0000 Gd+++ = Gd(OH)4- +4.0000 H+ +# -llnl_gamma 4.0 +# log_k -33.8803 +# -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)4- +## Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Gd+++ = Gd(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.9437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Gd+++ = Gd(SO4)2- + -llnl_gamma 4.0 + log_k +5.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Gd+++ + 1.0000 CH3COOH = GdCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1037 + -delta_H -11.7152 kJ/mol # Calculated enthalpy of reaction GdCH3COO+2 +# Enthalpy of formation: -283.1 kcal/mol + -analytic -1.4118e+001 1.6660e-003 -7.5206e+002 4.2614e+000 3.1187e+005 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Gd+++ = GdCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.479 + -delta_H 89.9476 kJ/mol # Calculated enthalpy of reaction GdCO3+ +# Enthalpy of formation: -307.6 kcal/mol + -analytic 2.3628e+002 5.4100e-002 -7.0746e+003 -9.3413e+001 -1.1046e+002 +# -Range: 0-300 + +1.0000 Gd+++ + 1.0000 Cl- = GdCl++ + -llnl_gamma 4.5 + log_k +0.3086 + -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction GdCl+2 +# Enthalpy of formation: -200.6 kcal/mol + -analytic 8.0750e+001 3.8524e-002 -1.8591e+003 -3.4621e+001 -2.9034e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Gd+++ = GdCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 21.1961 kJ/mol # Calculated enthalpy of reaction GdCl2+ +# Enthalpy of formation: -239 kcal/mol + -analytic 2.1754e+002 8.0996e-002 -5.6121e+003 -9.0067e+001 -8.7635e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Gd+++ = GdCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 15.895 kJ/mol # Calculated enthalpy of reaction GdCl3 +# Enthalpy of formation: -280.2 kcal/mol + -analytic 4.1398e+002 1.2829e-001 -1.1230e+004 -1.6770e+002 -1.7535e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Gd+++ = GdCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -1.53971 kJ/mol # Calculated enthalpy of reaction GdCl4- +# Enthalpy of formation: -324.3 kcal/mol + -analytic 4.7684e+002 1.3157e-001 -1.3068e+004 -1.9118e+002 -2.0405e+002 +# -Range: 0-300 + +1.0000 Gd+++ + 1.0000 F- = GdF++ + -llnl_gamma 4.5 + log_k +4.5886 + -delta_H 21.1292 kJ/mol # Calculated enthalpy of reaction GdF+2 +# Enthalpy of formation: -239.3 kcal/mol + -analytic 1.0060e+002 4.2181e-002 -2.6024e+003 -4.0347e+001 -4.0637e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Gd+++ = GdF2+ + -llnl_gamma 4.0 + log_k +7.9311 + -delta_H 11.2968 kJ/mol # Calculated enthalpy of reaction GdF2+ +# Enthalpy of formation: -321.8 kcal/mol + -analytic 2.3793e+002 8.4732e-002 -5.4950e+003 -9.5689e+001 -8.5815e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Gd+++ = GdF3 + -llnl_gamma 3.0 + log_k +10.4673 + -delta_H -11.506 kJ/mol # Calculated enthalpy of reaction GdF3 +# Enthalpy of formation: -407.4 kcal/mol + -analytic 4.4257e+002 1.3500e-001 -1.0377e+004 -1.7680e+002 -1.6205e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Gd+++ = GdF4- + -llnl_gamma 4.0 + log_k +12.4904 + -delta_H -52.3 kJ/mol # Calculated enthalpy of reaction GdF4- +# Enthalpy of formation: -497.3 kcal/mol + -analytic 4.9026e+002 1.3534e-001 -1.0586e+004 -1.9501e+002 -1.6533e+002 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 Gd+++ = GdH2PO4++ + -llnl_gamma 4.5 + log_k +9.4484 + -delta_H -14.9996 kJ/mol # Calculated enthalpy of reaction GdH2PO4+2 +# Enthalpy of formation: -476.6 kcal/mol + -analytic 1.1058e+002 6.4124e-002 1.3451e+002 -4.8758e+001 2.0660e+000 +# -Range: 0-300 + +1.0000 HCO3- + 1.0000 Gd+++ = GdHCO3++ + -llnl_gamma 4.5 + log_k +1.6991 + -delta_H 10.0332 kJ/mol # Calculated enthalpy of reaction GdHCO3+2 +# Enthalpy of formation: -326.7 kcal/mol + -analytic 4.1973e+001 3.2521e-002 -2.3475e+002 -1.9864e+001 -3.6757e+000 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 Gd+++ = GdHPO4+ + -llnl_gamma 4.0 + log_k -185.109 + -delta_H 0 # Not possible to calculate enthalpy of reaction GdHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 Gd+++ = GdNO3++ + -llnl_gamma 4.5 + log_k +0.4347 + -delta_H -25.8195 kJ/mol # Calculated enthalpy of reaction GdNO3+2 +# Enthalpy of formation: -219.8 kcal/mol + -analytic 2.0253e+001 2.6372e-002 1.8785e+003 -1.3723e+001 2.9306e+001 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Gd+++ = GdO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -16.337 + -delta_H 113.039 kJ/mol # Calculated enthalpy of reaction GdO+ +# Enthalpy of formation: -205.5 kcal/mol + -analytic 2.0599e+002 3.2521e-002 -1.4547e+004 -7.4048e+001 -2.2705e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Gd+++ = GdO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -34.4333 + -delta_H 283.817 kJ/mol # Calculated enthalpy of reaction GdO2- +# Enthalpy of formation: -233 kcal/mol + -analytic 1.2067e+002 6.6276e-003 -1.5531e+004 -4.0448e+001 -4.3587e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Gd+++ = GdO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -25.2707 + -delta_H 224.405 kJ/mol # Calculated enthalpy of reaction GdO2H +# Enthalpy of formation: -247.2 kcal/mol + -analytic 3.6324e+002 4.7938e-002 -2.4275e+004 -1.2988e+002 -3.7889e+002 +# -Range: 0-300 + +1.0000 H2O + 1.0000 Gd+++ = GdOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.9075 + -delta_H 79.9855 kJ/mol # Calculated enthalpy of reaction GdOH+2 +# Enthalpy of formation: -213.4 kcal/mol + -analytic 8.3265e+001 1.4153e-002 -6.8229e+003 -2.9301e+001 -1.0649e+002 +# -Range: 0-300 + +1.0000 HPO4-- + 1.0000 Gd+++ = GdPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k -0.1218 + -delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Gd+++ = GdSO4+ + -llnl_gamma 4.0 + log_k -3.687 + -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction GdSO4+ +# Enthalpy of formation: -376.8 kcal/mol + -analytic 3.0783e+002 8.6798e-002 -1.1246e+004 -1.2109e+002 -1.7557e+002 +# -Range: 0-300 + +1.0000 O_phthalate-2 + 1.0000 H+ = H(O_phthalate)- + -llnl_gamma 4.0 + log_k +5.4080 + -delta_H 0 # Not possible to calculate enthalpy of reaction H(O_phthalate)- +# Enthalpy of formation: -0 kcal/mol + +2.0000 H+ + 1.0000 CrO4-- = H2CrO4 + -llnl_gamma 3.0 + log_k +5.1750 + -delta_H 42.8274 kJ/mol # Calculated enthalpy of reaction H2CrO4 +# Enthalpy of formation: -200.364 kcal/mol + -analytic 4.2958e+002 1.4939e-001 -1.1474e+004 -1.7396e+002 -1.9499e+002 +# -Range: 0-200 + +2.0000 H+ + 2.0000 F- = H2F2 + -llnl_gamma 3.0 + log_k +6.7680 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2F2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 2.0000 H+ = H2P2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +12.0709 + -delta_H 19.7192 kJ/mol # Calculated enthalpy of reaction H2P2O7-2 +# Enthalpy of formation: -544.6 kcal/mol + -analytic 1.4825e+002 6.7021e-002 -2.8329e+003 -5.9251e+001 -4.4248e+001 +# -Range: 0-300 + +3.0000 H+ + 1.0000 HPO4-- + 1.0000 F- = H2PO3F +1.0000 H2O + -llnl_gamma 3.0 + log_k +12.1047 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2PO3F +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 H+ = H2PO4- + -llnl_gamma 4.0 + log_k +7.2054 + -delta_H -4.20492 kJ/mol # Calculated enthalpy of reaction H2PO4- +# Enthalpy of formation: -309.82 kcal/mol + -analytic 8.2149e+001 3.4077e-002 -1.0431e+003 -3.2970e+001 -1.6301e+001 +# -Range: 0-300 + +#1.0000 HS- + 1.0000 H+ = H2S +# -llnl_gamma 3.0 +# log_k +6.99 +# -analytic 1.2833e+002 5.1641e-002 -1.1681e+003 -5.3665e+001 -1.8266e+001 +# -Range: 0-300 +# these (above) H2S values are from +# Suleimenov & Seward, Geochim. Cosmochim. Acta, v. 61, p. 5187-5198. +# values below are the original Thermo.com.v8.r6.230 data from somewhere + +1.0000 HS- + 1.0000 H+ = H2S + -llnl_gamma 3.0 + log_k +6.9877 + -delta_H -21.5518 kJ/mol # Calculated enthalpy of reaction H2S +# Enthalpy of formation: -9.001 kcal/mol + -analytic 3.9283e+001 2.8727e-002 1.3477e+003 -1.8331e+001 2.1018e+001 +# -Range: 0-300 + +2.0000 H+ + 1.0000 SO3-- = H2SO3 + -llnl_gamma 3.0 + log_k +9.2132 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2SO3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H+ + 1.0000 SO4-- = H2SO4 + -llnl_gamma 3.0 + log_k -1.0209 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2SO4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H+ + 1.0000 Se-- = H2Se + -llnl_gamma 3.0 + log_k +18.7606 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2Se +# Enthalpy of formation: 19.412 kJ/mol + -analytic 3.6902e+002 1.2855e-001 -5.5900e+003 -1.4946e+002 -9.5054e+001 +# -Range: 0-200 + +2.0000 H+ + 1.0000 SeO3-- = H2SeO3 + -llnl_gamma 3.0 + log_k +9.8589 + -delta_H 1.7238 kJ/mol # Calculated enthalpy of reaction H2SeO3 +# Enthalpy of formation: -507.469 kJ/mol + -analytic 2.7850e+002 1.0460e-001 -5.4934e+003 -1.1371e+002 -9.3383e+001 +# -Range: 0-200 + +2.0000 H2O + 1.0000 SiO2 = H2SiO4-- +2.0000 H+ + -llnl_gamma 4.0 + log_k -22.96 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2SiO4-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H+ + 1.0000 TcO4-- = H2TcO4 + -llnl_gamma 3.0 + log_k +9.0049 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2TcO4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 VO2+ = H2VO4- + 2.0000 H+ + -llnl_gamma 4.0 + log_k -7.0922 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2VO4- +# Enthalpy of formation: -0 kcal/mol + -analytic 1.7105e+001 -1.7503e-002 -4.2671e+003 -1.8910e+000 -6.6589e+001 +# -Range: 0-300 + +1.0000 H2AsO4- + 1.0000 H+ = H3AsO4 + -llnl_gamma 3.0 + log_k +2.2492 + -delta_H 7.17876 kJ/mol # Calculated enthalpy of reaction H3AsO4 +# Enthalpy of formation: -902.381 kJ/mol + -analytic 1.4043e+002 4.6288e-002 -3.5868e+003 -5.6560e+001 -6.0957e+001 +# -Range: 0-200 + +3.0000 H+ + 2.0000 HPO4-- = H3P2O7- +1.0000 H2O + -llnl_gamma 4.0 + log_k +14.4165 + -delta_H 21.8112 kJ/mol # Calculated enthalpy of reaction H3P2O7- +# Enthalpy of formation: -544.1 kcal/mol + -analytic 2.3157e+002 1.0161e-001 -4.3723e+003 -9.4050e+001 -6.8295e+001 +# -Range: 0-300 + +2.0000 H+ + 1.0000 HPO4-- = H3PO4 + -llnl_gamma 3.0 + log_k +9.3751 + -delta_H 3.74468 kJ/mol # Calculated enthalpy of reaction H3PO4 +# Enthalpy of formation: -307.92 kcal/mol + -analytic 1.8380e+002 6.7320e-002 -3.7792e+003 -7.3463e+001 -5.9025e+001 +# -Range: 0-300 + +8.0000 H2O + 4.0000 SiO2 = H4(H2SiO4)4---- +4.0000 H+ + -llnl_gamma 4.0 + log_k -35.94 + -delta_H 0 # Not possible to calculate enthalpy of reaction H4(H2SiO4)4-4 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H+ + 2.0000 HPO4-- = H4P2O7 +1.0000 H2O + -llnl_gamma 3.0 + log_k +15.9263 + -delta_H 29.7226 kJ/mol # Calculated enthalpy of reaction H4P2O7 +# Enthalpy of formation: -2268.6 kJ/mol + -analytic 6.9026e+002 2.4309e-001 -1.6165e+004 -2.7989e+002 -2.7475e+002 +# -Range: 0-200 + +8.0000 H2O + 4.0000 SiO2 = H6(H2SiO4)4-- +2.0000 H+ + -llnl_gamma 4.0 + log_k -13.64 + -delta_H 0 # Not possible to calculate enthalpy of reaction H6(H2SiO4)4-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Al+++ = HAlO2 +3.0000 H+ + -llnl_gamma 3.0 + log_k -16.4329 + -delta_H 144.704 kJ/mol # Calculated enthalpy of reaction HAlO2 +# Enthalpy of formation: -230.73 kcal/mol + -analytic 4.2012e+001 1.9980e-002 -7.7847e+003 -1.5470e+001 -1.2149e+002 +# -Range: 0-300 + +1.0000 H2AsO3- + 1.0000 H+ = HAsO2 +1.0000 H2O + -llnl_gamma 3.0 + log_k 9.2792 + -delta_H 0 # Not possible to calculate enthalpy of reaction HAsO2 +# Enthalpy of formation: -0 kcal/mol + -analytic 3.1290e+002 9.3052e-002 -6.5052e+003 -1.2510e+002 -1.1058e+002 +# -Range: 0-200 + +1.0000 H2AsO4- + 1.0000 H+ + 1.0000 F- = HAsO3F- +1.0000 H2O + -llnl_gamma 4.0 + log_k +46.1158 + -delta_H 0 # Not possible to calculate enthalpy of reaction HAsO3F- +# Enthalpy of formation: -0 kcal/mol + +1.0000 H2AsO4- = HAsO4-- +1.0000 H+ + -llnl_gamma 4.0 + log_k -6.7583 + -delta_H 3.22168 kJ/mol # Calculated enthalpy of reaction HAsO4-2 +# Enthalpy of formation: -216.62 kcal/mol + -analytic -8.4546e+001 -3.4630e-002 1.1829e+003 3.3997e+001 1.8483e+001 +# -Range: 0-300 + +3.0000 H+ + 2.0000 HS- + 1.0000 H2AsO3- = HAsS2 +3.0000 H2O + -llnl_gamma 3.0 + log_k +30.4803 + -delta_H 0 # Not possible to calculate enthalpy of reaction HAsS2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 H+ + 1.0000 BrO- = HBrO + -llnl_gamma 3.0 + log_k +8.3889 + -delta_H 0 # Not possible to calculate enthalpy of reaction HBrO +# Enthalpy of formation: -0 kcal/mol + +1.0000 H+ + 1.0000 Cyanide- = HCyanide + -llnl_gamma 3.0 + log_k +9.2359 + -delta_H -43.5136 kJ/mol # Calculated enthalpy of reaction HCyanide +# Enthalpy of formation: 25.6 kcal/mol + -analytic 1.0536e+001 2.3105e-002 3.3038e+003 -7.7786e+000 5.1550e+001 +# -Range: 0-300 + +1.0000 H+ + 1.0000 Cl- = HCl + -llnl_gamma 3.0 + log_k -0.67 + -delta_H 0 # Not possible to calculate enthalpy of reaction HCl +# Enthalpy of formation: -0 kcal/mol + -analytic 4.1893e+002 1.1103e-001 -1.1784e+004 -1.6697e+002 -1.8400e+002 +# -Range: 0-300 + +1.0000 H+ + 1.0000 ClO- = HClO + -llnl_gamma 3.0 + log_k +7.5692 + -delta_H 0 # Not possible to calculate enthalpy of reaction HClO +# Enthalpy of formation: -0 kcal/mol + +1.0000 H+ + 1.0000 ClO2- = HClO2 + -llnl_gamma 3.0 + log_k +3.1698 + -delta_H 0 # Not possible to calculate enthalpy of reaction HClO2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Co++ = HCoO2- +3.0000 H+ + -llnl_gamma 4.0 + log_k -21.243 + -delta_H 0 # Not possible to calculate enthalpy of reaction HCoO2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 H+ + 1.0000 CrO4-- = HCrO4- + -llnl_gamma 4.0 + log_k +6.4944 + -delta_H 2.9288 kJ/mol # Calculated enthalpy of reaction HCrO4- +# Enthalpy of formation: -209.9 kcal/mol + -analytic 4.4944e+001 3.2740e-002 1.8400e+002 -1.9722e+001 2.8578e+000 +# -Range: 0-300 + +1.0000 H+ + 1.0000 F- = HF + -llnl_gamma 3.0 + log_k +3.1681 + -delta_H 13.87 kJ/mol # Calculated enthalpy of reaction HF +# Enthalpy of formation: -76.835 kcal/mol + -analytic 8.6626e+001 3.2861e-002 -2.3026e+003 -3.4559e+001 -3.5956e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 H+ = HF2- + -llnl_gamma 4.0 + log_k +2.5509 + -delta_H 20.7526 kJ/mol # Calculated enthalpy of reaction HF2- +# Enthalpy of formation: -155.34 kcal/mol + -analytic 1.4359e+002 4.0866e-002 -4.6776e+003 -5.5574e+001 -7.3032e+001 +# -Range: 0-300 + +1.0000 IO3- + 1.0000 H+ = HIO3 + -llnl_gamma 3.0 + log_k +0.4915 + -delta_H 0 # Not possible to calculate enthalpy of reaction HIO3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 N3- + 1.0000 H+ = HN3 + -llnl_gamma 3.0 + log_k +4.7001 + -delta_H -15 kJ/mol # Calculated enthalpy of reaction HN3 +# Enthalpy of formation: 260.14 kJ/mol + -analytic 6.9976e+001 2.4359e-002 -7.1947e+002 -2.8339e+001 -1.2242e+001 +# -Range: 0-200 + +1.0000 NO2- + 1.0000 H+ = HNO2 + -llnl_gamma 3.0 + log_k +3.2206 + -delta_H -14.782 kJ/mol # Calculated enthalpy of reaction HNO2 +# Enthalpy of formation: -119.382 kJ/mol + -analytic 1.9653e+000 -1.1603e-004 0.0000e+000 0.0000e+000 1.1569e+005 +# -Range: 0-200 + +1.0000 NO3- + 1.0000 H+ = HNO3 + -llnl_gamma 3.0 + log_k -1.3025 + -delta_H 16.8155 kJ/mol # Calculated enthalpy of reaction HNO3 +# Enthalpy of formation: -45.41 kcal/mol + -analytic 9.9744e+001 3.4866e-002 -3.0975e+003 -4.0830e+001 -4.8363e+001 +# -Range: 0-300 + +2.0000 HPO4-- + 1.0000 H+ = HP2O7--- +1.0000 H2O + -llnl_gamma 4.0 + log_k +5.4498 + -delta_H 23.3326 kJ/mol # Calculated enthalpy of reaction HP2O7-3 +# Enthalpy of formation: -2274.99 kJ/mol + -analytic 3.9159e+002 1.5438e-001 -8.7071e+003 -1.6283e+002 -1.3598e+002 +# -Range: 0-300 + +2.0000 H+ + 1.0000 HPO4-- + 1.0000 F- = HPO3F- +1.0000 H2O + -llnl_gamma 4.0 + log_k +11.2988 + -delta_H 0 # Not possible to calculate enthalpy of reaction HPO3F- +# Enthalpy of formation: -0 kcal/mol + +1.0000 RuO4 + 1.0000 H2O = HRuO5- +1.0000 H+ + -llnl_gamma 4.0 + log_k -11.5244 + -delta_H 0 # Not possible to calculate enthalpy of reaction HRuO5- +# Enthalpy of formation: -0 kcal/mol + +1.0000 H+ + 1.0000 S2O3-- = HS2O3- + -llnl_gamma 4.0 + log_k 1.0139 + -delta_H 0 # Not possible to calculate enthalpy of reaction HS2O3- +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO3-- + 1.0000 H+ = HSO3- + -llnl_gamma 4.0 + log_k +7.2054 + -delta_H 9.33032 kJ/mol # Calculated enthalpy of reaction HSO3- +# Enthalpy of formation: -149.67 kcal/mol + -analytic 5.5899e+001 3.3623e-002 -5.0120e+002 -2.3040e+001 -7.8373e+000 +# -Range: 0-300 + +1.0000 SO4-- + 1.0000 H+ = HSO4- + -llnl_gamma 4.0 + log_k +1.9791 + -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HSO4- +# Enthalpy of formation: -212.5 kcal/mol + -analytic 4.9619e+001 3.0368e-002 -1.1558e+003 -2.1335e+001 -1.8051e+001 +# -Range: 0-300 + +4.0000 HS- + 3.0000 H+ + 2.0000 Sb(OH)3 = HSb2S4- +6.0000 H2O + -llnl_gamma 4.0 + log_k +50.6100 + -delta_H 0 # Not possible to calculate enthalpy of reaction HSb2S4- +# Enthalpy of formation: -0 kcal/mol + -analytic 1.7540e+002 8.2177e-002 1.0786e+004 -7.4874e+001 1.6826e+002 +# -Range: 0-300 + +1.0000 SeO3-- + 1.0000 H+ = HSeO3- + -llnl_gamma 4.0 + log_k +7.2861 + -delta_H -5.35552 kJ/mol # Calculated enthalpy of reaction HSeO3- +# Enthalpy of formation: -122.98 kcal/mol + -analytic 5.0427e+001 3.2250e-002 2.9603e+002 -2.1711e+001 4.6044e+000 +# -Range: 0-300 + +1.0000 SeO4-- + 1.0000 H+ = HSeO4- + -llnl_gamma 4.0 + log_k +1.9058 + -delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction HSeO4- +# Enthalpy of formation: -139 kcal/mol + -analytic 1.4160e+002 3.9801e-002 -4.5392e+003 -5.5088e+001 -7.0872e+001 +# -Range: 0-300 + +1.0000 SiO2 + 1.0000 H2O = HSiO3- +1.0000 H+ + -llnl_gamma 4.0 + log_k -9.9525 + -delta_H 25.991 kJ/mol # Calculated enthalpy of reaction HSiO3- +# Enthalpy of formation: -271.88 kcal/mol + -analytic 6.4211e+001 -2.4872e-002 -1.2707e+004 -1.4681e+001 1.0853e+006 +# -Range: 0-300 + +1.0000 TcO4-- + 1.0000 H+ = HTcO4- + -llnl_gamma 4.0 + log_k +8.7071 + -delta_H 0 # Not possible to calculate enthalpy of reaction HTcO4- +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 VO2+ = HVO4-- +3.0000 H+ + -llnl_gamma 4.0 + log_k -15.1553 + -delta_H 0 # Not possible to calculate enthalpy of reaction HVO4-2 +# Enthalpy of formation: -0 kcal/mol + -analytic -7.0660e+001 -5.2457e-002 -3.5380e+003 3.3534e+001 -5.5186e+001 +# -Range: 0-300 + +5.0000 H2O + 1.0000 Hf++++ = Hf(OH)5- +5.0000 H+ + -llnl_gamma 4.0 + log_k -17.1754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(OH)5- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Hf++++ + 1.0000 H2O = HfOH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -0.2951 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfOH+3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Hg++ = Hg(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -2.6242 + -delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Hg(CH3COO)2 +# Enthalpy of formation: -198.78 kcal/mol + -analytic -2.1959e+001 2.7774e-003 -3.2500e+003 7.7351e+000 9.1508e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Hg++ = Hg(CH3COO)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -4.3247 + -delta_H -59.7057 kJ/mol # Calculated enthalpy of reaction Hg(CH3COO)3- +# Enthalpy of formation: -321.9 kcal/mol + -analytic 2.1656e+001 -2.0392e-003 -1.2866e+004 -3.2932e+000 2.3073e+006 +# -Range: 0-300 + +1.0000 Hg++ + 1.0000 CH3COOH = HgCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -0.4691 + -delta_H -16.5686 kJ/mol # Calculated enthalpy of reaction HgCH3COO+ +# Enthalpy of formation: -79.39 kcal/mol + -analytic -1.6355e+001 1.9446e-003 -2.6676e+002 5.1978e+000 2.9805e+005 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Ho+++ = Ho(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.9844 + -delta_H -28.1583 kJ/mol # Calculated enthalpy of reaction Ho(CH3COO)2+ +# Enthalpy of formation: -407.93 kcal/mol + -analytic -2.7925e+001 2.5599e-003 -1.4779e+003 8.0785e+000 6.3736e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Ho+++ = Ho(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.3783 + -delta_H -47.5721 kJ/mol # Calculated enthalpy of reaction Ho(CH3COO)3 +# Enthalpy of formation: -528.67 kcal/mol + -analytic -6.5547e+001 -1.1963e-004 -1.8887e+002 1.9796e+001 7.9041e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Ho+++ = Ho(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.3576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Ho+++ = Ho(HPO4)2- + -llnl_gamma 4.0 + log_k +9.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Ho+++ = Ho(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.3437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Ho+++ = Ho(SO4)2- + -llnl_gamma 4.0 + log_k +4.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ho+++ + 1.0000 CH3COOH = HoCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1184 + -delta_H -14.3093 kJ/mol # Calculated enthalpy of reaction HoCH3COO+2 +# Enthalpy of formation: -288.52 kcal/mol + -analytic -1.8265e+001 1.0753e-003 -6.0695e+002 5.7211e+000 3.3055e+005 +# -Range: 0-300 + +1.0000 Ho+++ + 1.0000 HCO3- = HoCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.2591 + -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction HoCO3+ +# Enthalpy of formation: -312.6 kcal/mol + -analytic 2.3773e+002 5.4448e-002 -6.9916e+003 -9.4063e+001 -1.0917e+002 +# -Range: 0-300 + +1.0000 Ho+++ + 1.0000 Cl- = HoCl++ + -llnl_gamma 4.5 + log_k +0.2353 + -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction HoCl+2 +# Enthalpy of formation: -205.6 kcal/mol + -analytic 7.3746e+001 3.7733e-002 -1.5627e+003 -3.2126e+001 -2.4407e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Ho+++ = HoCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 17.8489 kJ/mol # Calculated enthalpy of reaction HoCl2+ +# Enthalpy of formation: -244.6 kcal/mol + -analytic 1.9928e+002 7.9025e-002 -4.7775e+003 -8.3582e+001 -7.4607e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Ho+++ = HoCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction HoCl3 +# Enthalpy of formation: -286.4 kcal/mol + -analytic 3.8608e+002 1.2638e-001 -9.8339e+003 -1.5809e+002 -1.5356e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Ho+++ = HoCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -12.4181 kJ/mol # Calculated enthalpy of reaction HoCl4- +# Enthalpy of formation: -331.7 kcal/mol + -analytic 4.2179e+002 1.2576e-001 -1.0495e+004 -1.7172e+002 -1.6388e+002 +# -Range: 0-300 + +1.0000 Ho+++ + 1.0000 F- = HoF++ + -llnl_gamma 4.5 + log_k +4.7352 + -delta_H 22.3844 kJ/mol # Calculated enthalpy of reaction HoF+2 +# Enthalpy of formation: -243.8 kcal/mol + -analytic 9.5294e+001 4.1702e-002 -2.4460e+003 -3.8296e+001 -3.8195e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Ho+++ = HoF2+ + -llnl_gamma 4.0 + log_k +8.2976 + -delta_H 11.7152 kJ/mol # Calculated enthalpy of reaction HoF2+ +# Enthalpy of formation: -326.5 kcal/mol + -analytic 2.2330e+002 8.3497e-002 -4.9105e+003 -9.0272e+001 -7.6690e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Ho+++ = HoF3 + -llnl_gamma 3.0 + log_k +10.9071 + -delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction HoF3 +# Enthalpy of formation: -412.5 kcal/mol + -analytic 4.1587e+002 1.3308e-001 -9.2193e+003 -1.6717e+002 -1.4398e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Ho+++ = HoF4- + -llnl_gamma 4.0 + log_k +13.0035 + -delta_H -57.7392 kJ/mol # Calculated enthalpy of reaction HoF4- +# Enthalpy of formation: -503.4 kcal/mol + -analytic 4.4575e+002 1.3182e-001 -8.5485e+003 -1.7916e+002 -1.3352e+002 +# -Range: 0-300 + +1.0000 Ho+++ + 1.0000 HPO4-- + 1.0000 H+ = HoH2PO4++ + -llnl_gamma 4.5 + log_k +9.4484 + -delta_H -17.9284 kJ/mol # Calculated enthalpy of reaction HoH2PO4+2 +# Enthalpy of formation: -482.1 kcal/mol + -analytic 1.0273e+002 6.3161e-002 5.5160e+002 -4.6035e+001 8.5766e+000 +# -Range: 0-300 + +1.0000 Ho+++ + 1.0000 HCO3- = HoHCO3++ + -llnl_gamma 4.5 + log_k +1.6991 + -delta_H 7.52283 kJ/mol # Calculated enthalpy of reaction HoHCO3+2 +# Enthalpy of formation: -332.1 kcal/mol + -analytic 3.3420e+001 3.1394e-002 1.9804e+002 -1.6859e+001 3.0801e+000 +# -Range: 0-300 + +1.0000 Ho+++ + 1.0000 HPO4-- = HoHPO4+ + -llnl_gamma 4.0 + log_k +5.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction HoHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 Ho+++ = HoNO3++ + -llnl_gamma 4.5 + log_k +0.2148 + -delta_H -30.0035 kJ/mol # Calculated enthalpy of reaction HoNO3+2 +# Enthalpy of formation: -225.6 kcal/mol + -analytic 1.1069e+001 2.5142e-002 2.3943e+003 -1.0650e+001 3.7358e+001 +# -Range: 0-300 + +1.0000 Ho+++ + 1.0000 H2O = HoO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -16.0438 + -delta_H 108.437 kJ/mol # Calculated enthalpy of reaction HoO+ +# Enthalpy of formation: -211.4 kcal/mol + -analytic 1.9152e+002 3.0627e-002 -1.3817e+004 -6.8846e+001 -2.1565e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Ho+++ = HoO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -33.4804 + -delta_H 274.613 kJ/mol # Calculated enthalpy of reaction HoO2- +# Enthalpy of formation: -240 kcal/mol + -analytic 1.7987e+002 1.2731e-002 -2.0007e+004 -6.0642e+001 -3.1224e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Ho+++ = HoO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -24.5377 + -delta_H 216.873 kJ/mol # Calculated enthalpy of reaction HoO2H +# Enthalpy of formation: -253.8 kcal/mol + -analytic 3.3877e+002 4.6282e-002 -2.2925e+004 -1.2133e+002 -3.5782e+002 +# -Range: 0-300 + +1.0000 Ho+++ + 1.0000 H2O = HoOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.7609 + -delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction HoOH+2 +# Enthalpy of formation: -219 kcal/mol + -analytic 7.1326e+001 1.2657e-002 -6.2461e+003 -2.5018e+001 -9.7485e+001 +# -Range: 0-300 + +1.0000 Ho+++ + 1.0000 HPO4-- = HoPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k +0.2782 + -delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Ho+++ = HoSO4+ + -llnl_gamma 4.0 + log_k +3.5697 + -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HoSO4+ +# Enthalpy of formation: -381.5 kcal/mol + -analytic 3.0709e+002 8.6579e-002 -9.0693e+003 -1.2078e+002 -1.4161e+002 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 K+ = K(CH3COO)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -10.2914 + -delta_H -1.79912 kJ/mol # Calculated enthalpy of reaction K(CH3COO)2- +# Enthalpy of formation: -292.9 kcal/mol + -analytic -2.3036e+002 -4.6369e-002 7.0305e+003 8.4997e+001 1.0977e+002 +# -Range: 0-300 + +1.0000 K+ + 1.0000 Br- = KBr + -llnl_gamma 3.0 + log_k -1.7372 + -delta_H 12.5102 kJ/mol # Calculated enthalpy of reaction KBr +# Enthalpy of formation: -86.32 kcal/mol + -analytic 1.1320e+002 3.4227e-002 -3.6401e+003 -4.5633e+001 -5.6833e+001 +# -Range: 0-300 + +1.0000 K+ + 1.0000 CH3COOH = KCH3COO +1.0000 H+ + -llnl_gamma 3.0 + log_k -5.0211 + -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction KCH3COO +# Enthalpy of formation: -175.22 kcal/mol + -analytic -2.6676e-001 -3.2675e-003 -1.7143e+003 -7.1907e-003 1.7726e+005 +# -Range: 0-300 + +1.0000 K+ + 1.0000 Cl- = KCl + -llnl_gamma 3.0 + log_k -1.4946 + -delta_H 14.1963 kJ/mol # Calculated enthalpy of reaction KCl +# Enthalpy of formation: -96.81 kcal/mol + -analytic 1.3650e+002 3.8405e-002 -4.4014e+003 -5.4421e+001 -6.8721e+001 +# -Range: 0-300 + +1.0000 K+ + 1.0000 HPO4-- = KHPO4- + -llnl_gamma 4.0 + log_k +0.7800 + -delta_H 0 # Not possible to calculate enthalpy of reaction KHPO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 K+ + 1.0000 H+ = KHSO4 + -llnl_gamma 3.0 + log_k +0.8136 + -delta_H 29.8319 kJ/mol # Calculated enthalpy of reaction KHSO4 +# Enthalpy of formation: -270.54 kcal/mol + -analytic 1.2620e+002 5.7349e-002 -3.3670e+003 -5.3003e+001 -5.2576e+001 +# -Range: 0-300 + +1.0000 K+ + 1.0000 I- = KI + -llnl_gamma 3.0 + log_k -1.598 + -delta_H 9.16296 kJ/mol # Calculated enthalpy of reaction KI +# Enthalpy of formation: -71.68 kcal/mol + -analytic 1.0816e+002 3.3683e-002 -3.2143e+003 -4.4054e+001 -5.0187e+001 +# -Range: 0-300 + +1.0000 K+ + 1.0000 H2O = KOH +1.0000 H+ + -llnl_gamma 3.0 + log_k -14.46 + -delta_H 0 # Not possible to calculate enthalpy of reaction KOH +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 K+ = KP2O7--- +1.0000 H2O + -llnl_gamma 4.0 + log_k -1.4286 + -delta_H 34.1393 kJ/mol # Calculated enthalpy of reaction KP2O7-3 +# Enthalpy of formation: -2516.36 kJ/mol + -analytic 4.1930e+002 1.4676e-001 -1.1169e+004 -1.7255e+002 -1.7441e+002 +# -Range: 0-300 + +1.0000 SO4-- + 1.0000 K+ = KSO4- + -llnl_gamma 4.0 + log_k +0.8796 + -delta_H 2.88696 kJ/mol # Calculated enthalpy of reaction KSO4- +# Enthalpy of formation: -276.98 kcal/mol + -analytic 9.9073e+001 3.7817e-002 -2.1628e+003 -4.1297e+001 -3.3779e+001 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 La+++ = La(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -5.3949 + -delta_H -23.1375 kJ/mol # Calculated enthalpy of reaction La(CH3COO)2+ +# Enthalpy of formation: -407.33 kcal/mol + -analytic -1.2805e+001 2.8482e-003 -2.2521e+003 2.9108e+000 6.1659e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 La+++ = La(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.5982 + -delta_H -41.9237 kJ/mol # Calculated enthalpy of reaction La(CH3COO)3 +# Enthalpy of formation: -527.92 kcal/mol + -analytic -3.3456e+001 1.2371e-003 -1.5978e+003 8.6343e+000 7.5717e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 La+++ = La(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -8.8576 + -delta_H 0 # Not possible to calculate enthalpy of reaction La(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 La+++ = La(HPO4)2- + -llnl_gamma 4.0 + log_k +8.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction La(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 La+++ = La(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.0437 + -delta_H 0 # Not possible to calculate enthalpy of reaction La(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 La+++ = La(SO4)2- + -llnl_gamma 4.0 + log_k +5.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction La(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 La+++ + 2.0000 H2O = La2(OH)2++++ +2.0000 H+ + -llnl_gamma 5.5 + log_k -22.9902 + -delta_H 0 # Not possible to calculate enthalpy of reaction La2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol + +9.0000 H2O + 5.0000 La+++ = La5(OH)9+6 +9.0000 H+ + -llnl_gamma 6.0 + log_k -71.1557 + -delta_H 0 # Not possible to calculate enthalpy of reaction La5(OH)9+6 +# Enthalpy of formation: -0 kcal/mol + +1.0000 La+++ + 1.0000 CH3COOH = LaCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.2063 + -delta_H -12.5938 kJ/mol # Calculated enthalpy of reaction LaCH3COO+2 +# Enthalpy of formation: -288.71 kcal/mol + -analytic -1.0803e+001 8.5239e-004 -1.1143e+003 3.3273e+000 3.4305e+005 +# -Range: 0-300 + +1.0000 La+++ + 1.0000 HCO3- = LaCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.212 + -delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction LaCO3+ +# Enthalpy of formation: -313.1 kcal/mol + -analytic 2.3046e+002 5.2419e-002 -7.1063e+003 -9.1109e+001 -1.1095e+002 +# -Range: 0-300 + +1.0000 La+++ + 1.0000 Cl- = LaCl++ + -llnl_gamma 4.5 + log_k +0.3086 + -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction LaCl+2 +# Enthalpy of formation: -206.1 kcal/mol + -analytic 7.5802e+001 3.6641e-002 -1.7234e+003 -3.2578e+001 -2.6914e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 La+++ = LaCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 19.1041 kJ/mol # Calculated enthalpy of reaction LaCl2+ +# Enthalpy of formation: -244.9 kcal/mol + -analytic 2.1632e+002 7.9274e-002 -5.5883e+003 -8.9400e+001 -8.7264e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 La+++ = LaCl3 + -llnl_gamma 3.0 + log_k -0.3936 + -delta_H 12.5478 kJ/mol # Calculated enthalpy of reaction LaCl3 +# Enthalpy of formation: -286.4 kcal/mol + -analytic 4.2210e+002 1.2792e-001 -1.1444e+004 -1.7062e+002 -1.7869e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 La+++ = LaCl4- + -llnl_gamma 4.0 + log_k -0.818 + -delta_H -7.81571 kJ/mol # Calculated enthalpy of reaction LaCl4- +# Enthalpy of formation: -331.2 kcal/mol + -analytic 4.8802e+002 1.3053e-001 -1.3344e+004 -1.9518e+002 -2.0836e+002 +# -Range: 0-300 + +1.0000 La+++ + 1.0000 F- = LaF++ + -llnl_gamma 4.5 + log_k +3.8556 + -delta_H 26.5684 kJ/mol # Calculated enthalpy of reaction LaF+2 +# Enthalpy of formation: -243.4 kcal/mol + -analytic 9.6765e+001 4.0513e-002 -2.8042e+003 -3.8617e+001 -4.3785e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 La+++ = LaF2+ + -llnl_gamma 4.0 + log_k +6.6850 + -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction LaF2+ +# Enthalpy of formation: -325.2 kcal/mol + -analytic 2.3923e+002 8.3559e-002 -6.0536e+003 -9.5821e+001 -9.4531e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 La+++ = LaF3 + -llnl_gamma 3.0 + log_k +8.7081 + -delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction LaF3 +# Enthalpy of formation: -410.2 kcal/mol + -analytic 4.5123e+002 1.3460e-001 -1.1334e+004 -1.7967e+002 -1.7699e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 La+++ = LaF4- + -llnl_gamma 4.0 + log_k +10.3647 + -delta_H -41.4216 kJ/mol # Calculated enthalpy of reaction LaF4- +# Enthalpy of formation: -500.1 kcal/mol + -analytic 5.0747e+002 1.3563e-001 -1.1903e+004 -2.0108e+002 -1.8588e+002 +# -Range: 0-300 + +1.0000 La+++ + 1.0000 HPO4-- + 1.0000 H+ = LaH2PO4++ + -llnl_gamma 4.5 + log_k +9.7417 + -delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction LaH2PO4+2 +# Enthalpy of formation: -482.8 kcal/mol + -analytic 1.0530e+002 6.2177e-002 4.0686e+002 -4.6642e+001 6.3174e+000 +# -Range: 0-300 + +1.0000 La+++ + 1.0000 HCO3- = LaHCO3++ + -llnl_gamma 4.5 + log_k +1.9923 + -delta_H 6.68603 kJ/mol # Calculated enthalpy of reaction LaHCO3+2 +# Enthalpy of formation: -332.9 kcal/mol + -analytic 3.6032e+001 3.0405e-002 5.1281e+001 -1.7478e+001 7.8933e-001 +# -Range: 0-300 + +1.0000 La+++ + 1.0000 HPO4-- = LaHPO4+ + -llnl_gamma 4.0 + log_k +5.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction LaHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 La+++ = LaNO3++ + -llnl_gamma 4.5 + log_k +0.5813 + -delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction LaNO3+2 +# Enthalpy of formation: -226 kcal/mol + -analytic 1.4136e+001 2.4247e-002 2.1998e+003 -1.1371e+001 3.4322e+001 +# -Range: 0-300 + +1.0000 La+++ + 1.0000 H2O = LaO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -18.1696 + -delta_H 121.407 kJ/mol # Calculated enthalpy of reaction LaO+ +# Enthalpy of formation: -208.9 kcal/mol + -analytic 1.8691e+002 2.9275e-002 -1.4385e+004 -6.6906e+001 -2.2452e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 La+++ = LaO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -40.8105 + -delta_H 318.126 kJ/mol # Calculated enthalpy of reaction LaO2- +# Enthalpy of formation: -230.2 kcal/mol + -analytic 1.8374e+002 1.2355e-002 -2.2472e+004 -6.1779e+001 -3.5070e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 La+++ = LaO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -27.9095 + -delta_H 237.375 kJ/mol # Calculated enthalpy of reaction LaO2H +# Enthalpy of formation: -249.5 kcal/mol + -analytic 3.3862e+002 4.4808e-002 -2.4083e+004 -1.2088e+002 -3.7589e+002 +# -Range: 0-300 + +1.0000 La+++ + 1.0000 H2O = LaOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -8.6405 + -delta_H 82.4959 kJ/mol # Calculated enthalpy of reaction LaOH+2 +# Enthalpy of formation: -218.2 kcal/mol + -analytic 6.5529e+001 1.1104e-002 -6.3920e+003 -2.2646e+001 -9.9760e+001 +# -Range: 0-300 + +1.0000 La+++ + 1.0000 HPO4-- = LaPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k -1.3618 + -delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 La+++ = LaSO4+ + -llnl_gamma 4.0 + log_k +3.6430 + -delta_H 18.4096 kJ/mol # Calculated enthalpy of reaction LaSO4+ +# Enthalpy of formation: -382.6 kcal/mol + -analytic 3.0657e+002 8.4093e-002 -9.1074e+003 -1.2019e+002 -1.4220e+002 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Li+ = Li(CH3COO)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -9.2674 + -delta_H -24.7609 kJ/mol # Calculated enthalpy of reaction Li(CH3COO)2- +# Enthalpy of formation: -304.67 kcal/mol + -analytic -3.3702e+002 -6.0849e-002 1.1952e+004 1.2359e+002 1.8659e+002 +# -Range: 0-300 + +1.0000 Li+ + 1.0000 CH3COOH = LiCH3COO +1.0000 H+ + -llnl_gamma 3.0 + log_k -4.4589 + -delta_H -6.64419 kJ/mol # Calculated enthalpy of reaction LiCH3COO +# Enthalpy of formation: -184.24 kcal/mol + -analytic -3.8391e+000 -7.3938e-004 -1.0829e+003 3.4134e-001 2.1318e+005 +# -Range: 0-300 + +1.0000 Li+ + 1.0000 Cl- = LiCl + -llnl_gamma 3.0 + log_k -1.5115 + -delta_H 3.36812 kJ/mol # Calculated enthalpy of reaction LiCl +# Enthalpy of formation: -105.68 kcal/mol + -analytic 1.2484e+002 4.1941e-002 -3.2439e+003 -5.1708e+001 -5.0655e+001 +# -Range: 0-300 + +1.0000 Li+ + 1.0000 H2O = LiOH +1.0000 H+ + -llnl_gamma 3.0 + log_k -13.64 + -delta_H 0 # Not possible to calculate enthalpy of reaction LiOH +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Li+ = LiSO4- + -llnl_gamma 4.0 + log_k +0.7700 + -delta_H 0 # Not possible to calculate enthalpy of reaction LiSO4- +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Lu+++ = Lu(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.9625 + -delta_H -38.5346 kJ/mol # Calculated enthalpy of reaction Lu(CH3COO)2+ +# Enthalpy of formation: -409.31 kcal/mol + -analytic -2.7341e+001 2.5097e-003 -1.4157e+003 7.5026e+000 6.9682e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Lu+++ = Lu(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.3489 + -delta_H -64.5173 kJ/mol # Calculated enthalpy of reaction Lu(CH3COO)3 +# Enthalpy of formation: -531.62 kcal/mol + -analytic -5.0225e+001 3.3508e-003 -6.2901e+002 1.3262e+001 9.0737e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Lu+++ = Lu(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -6.8576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Lu+++ = Lu(HPO4)2- + -llnl_gamma 4.0 + log_k +10.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Lu+++ = Lu(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -2.7437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Lu+++ = Lu(SO4)2- + -llnl_gamma 4.0 + log_k +5.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Lu+++ + 1.0000 CH3COOH = LuCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1037 + -delta_H -18.9703 kJ/mol # Calculated enthalpy of reaction LuCH3COO+2 +# Enthalpy of formation: -288.534 kcal/mol + -analytic -6.5982e+000 2.4512e-003 -1.2666e+003 1.4226e+000 4.0045e+005 +# -Range: 0-300 + +1.0000 Lu+++ + 1.0000 HCO3- = LuCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.0392 + -delta_H 78.2324 kJ/mol # Calculated enthalpy of reaction LuCO3+ +# Enthalpy of formation: -314.1 kcal/mol + -analytic 2.3840e+002 5.4774e-002 -6.8317e+003 -9.4500e+001 -1.0667e+002 +# -Range: 0-300 + +1.0000 Lu+++ + 1.0000 Cl- = LuCl++ + -llnl_gamma 4.5 + log_k -0.0579 + -delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction LuCl+2 +# Enthalpy of formation: -204.6 kcal/mol + -analytic 6.6161e+001 3.6521e-002 -1.2938e+003 -2.9397e+001 -2.0209e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Lu+++ = LuCl2+ + -llnl_gamma 4.0 + log_k -0.6289 + -delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction LuCl2+ +# Enthalpy of formation: -244 kcal/mol + -analytic 1.8608e+002 7.7283e-002 -4.2349e+003 -7.9007e+001 -6.6137e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Lu+++ = LuCl3 + -llnl_gamma 3.0 + log_k -1.1999 + -delta_H 3.56895 kJ/mol # Calculated enthalpy of reaction LuCl3 +# Enthalpy of formation: -286.846 kcal/mol + -analytic 3.7060e+002 1.2564e-001 -8.9374e+003 -1.5325e+002 -1.3957e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Lu+++ = LuCl4- + -llnl_gamma 4.0 + log_k -1.771 + -delta_H -25.8069 kJ/mol # Calculated enthalpy of reaction LuCl4- +# Enthalpy of formation: -333.8 kcal/mol + -analytic 3.8876e+002 1.2200e-001 -8.6965e+003 -1.6071e+002 -1.3582e+002 +# -Range: 0-300 + +1.0000 Lu+++ + 1.0000 F- = LuF++ + -llnl_gamma 4.5 + log_k +4.8085 + -delta_H 25.7316 kJ/mol # Calculated enthalpy of reaction LuF+2 +# Enthalpy of formation: -241.9 kcal/mol + -analytic 9.0303e+001 4.0963e-002 -2.4140e+003 -3.6203e+001 -3.7694e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Lu+++ = LuF2+ + -llnl_gamma 4.0 + log_k +8.4442 + -delta_H 14.2256 kJ/mol # Calculated enthalpy of reaction LuF2+ +# Enthalpy of formation: -324.8 kcal/mol + -analytic 2.1440e+002 8.2559e-002 -4.7009e+003 -8.6790e+001 -7.3417e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Lu+++ = LuF3 + -llnl_gamma 3.0 + log_k +11.0999 + -delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction LuF3 +# Enthalpy of formation: -411.3 kcal/mol + -analytic 4.0247e+002 1.3233e-001 -8.6775e+003 -1.6232e+002 -1.3552e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Lu+++ = LuF4- + -llnl_gamma 4.0 + log_k +13.2967 + -delta_H -64.0152 kJ/mol # Calculated enthalpy of reaction LuF4- +# Enthalpy of formation: -503.8 kcal/mol + -analytic 4.2541e+002 1.3070e-001 -7.4276e+003 -1.7220e+002 -1.1603e+002 +# -Range: 0-300 + +1.0000 Lu+++ + 1.0000 HPO4-- + 1.0000 H+ = LuH2PO4++ + -llnl_gamma 4.5 + log_k +9.5950 + -delta_H -23.786 kJ/mol # Calculated enthalpy of reaction LuH2PO4+2 +# Enthalpy of formation: -482.4 kcal/mol + -analytic 9.4223e+001 6.1797e-002 1.1102e+003 -4.3131e+001 1.7296e+001 +# -Range: 0-300 + +1.0000 Lu+++ + 1.0000 HCO3- = LuHCO3++ + -llnl_gamma 4.5 + log_k +1.9190 + -delta_H 1.66523 kJ/mol # Calculated enthalpy of reaction LuHCO3+2 +# Enthalpy of formation: -332.4 kcal/mol + -analytic 2.3187e+001 2.9604e-002 8.1268e+002 -1.3252e+001 1.2674e+001 +# -Range: 0-300 + +1.0000 Lu+++ + 1.0000 HPO4-- = LuHPO4+ + -llnl_gamma 4.0 + log_k +6.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction LuHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 Lu+++ = LuNO3++ + -llnl_gamma 4.5 + log_k +0.5813 + -delta_H -41.7187 kJ/mol # Calculated enthalpy of reaction LuNO3+2 +# Enthalpy of formation: -227.3 kcal/mol + -analytic 1.7412e+000 2.3703e-002 3.2605e+003 -7.7334e+000 5.0876e+001 +# -Range: 0-300 + +1.0000 Lu+++ + 1.0000 H2O = LuO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -15.3108 + -delta_H 99.6503 kJ/mol # Calculated enthalpy of reaction LuO+ +# Enthalpy of formation: -212.4 kcal/mol + -analytic 1.5946e+002 2.6603e-002 -1.2215e+004 -5.7276e+001 -1.9065e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Lu+++ = LuO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -31.9411 + -delta_H 258.713 kJ/mol # Calculated enthalpy of reaction LuO2- +# Enthalpy of formation: -242.7 kcal/mol + -analytic 1.1522e+002 5.0221e-003 -1.6847e+004 -3.7244e+001 -2.6292e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Lu+++ = LuO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -23.878 + -delta_H 206.832 kJ/mol # Calculated enthalpy of reaction LuO2H +# Enthalpy of formation: -255.1 kcal/mol + -analytic 2.8768e+002 4.2338e-002 -2.0443e+004 -1.0330e+002 -3.1907e+002 +# -Range: 0-300 + +1.0000 Lu+++ + 1.0000 H2O = LuOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.6143 + -delta_H 72.0359 kJ/mol # Calculated enthalpy of reaction LuOH+2 +# Enthalpy of formation: -219 kcal/mol + -analytic 4.2937e+001 9.2421e-003 -4.9953e+003 -1.4769e+001 -7.7960e+001 +# -Range: 0-300 + +1.0000 Lu+++ + 1.0000 HPO4-- = LuPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k +0.6782 + -delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Lu+++ = LuSO4+ + -llnl_gamma 4.0 + log_k +3.5697 + -delta_H 19.5393 kJ/mol # Calculated enthalpy of reaction LuSO4+ +# Enthalpy of formation: -380.63 kcal/mol + -analytic 3.0108e+002 8.5238e-002 -8.8411e+003 -1.1850e+002 -1.3805e+002 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Mg++ = Mg(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -7.473 + -delta_H -23.8195 kJ/mol # Calculated enthalpy of reaction Mg(CH3COO)2 +# Enthalpy of formation: -349.26 kcal/mol + -analytic -4.3954e+001 -3.1842e-004 -1.2033e+003 1.3556e+001 6.3058e+005 +# -Range: 0-300 + +4.0000 Mg++ + 4.0000 H2O = Mg4(OH)4++++ +4.0000 H+ + -llnl_gamma 5.5 + log_k -39.75 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mg4(OH)4+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mg++ + 1.0000 H2O + 1.0000 B(OH)3 = MgB(OH)4+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -7.3467 + -delta_H 0 # Not possible to calculate enthalpy of reaction MgB(OH)4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mg++ + 1.0000 CH3COOH = MgCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.4781 + -delta_H -8.42239 kJ/mol # Calculated enthalpy of reaction MgAcetate+ +# Enthalpy of formation: -229.48 kcal/mol + -analytic -2.3548e+001 -1.6071e-003 -4.2228e+002 7.7009e+000 2.5981e+005 +# -Range: 0-300 + +1.0000 Mg++ + 1.0000 HCO3- = MgCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -7.3499 + -delta_H 23.8279 kJ/mol # Calculated enthalpy of reaction MgCO3 +# Enthalpy of formation: -270.57 kcal/mol + -analytic 2.3465e+002 5.5538e-002 -8.3947e+003 -9.3104e+001 -1.3106e+002 +# -Range: 0-300 + +1.0000 Mg++ + 1.0000 Cl- = MgCl+ + -llnl_gamma 4.0 + log_k -0.1349 + -delta_H -0.58576 kJ/mol # Calculated enthalpy of reaction MgCl+ +# Enthalpy of formation: -151.44 kcal/mol + -analytic 4.3363e+001 3.2858e-002 1.1878e+002 -2.1688e+001 1.8403e+000 +# -Range: 0-300 + +1.0000 Mg++ + 1.0000 F- = MgF+ + -llnl_gamma 4.0 + log_k +1.3524 + -delta_H 2.37233 kJ/mol # Calculated enthalpy of reaction MgF+ +# Enthalpy of formation: -190.95 kcal/mol + -analytic 6.4311e+001 3.5184e-002 -7.3241e+002 -2.8678e+001 -1.1448e+001 +# -Range: 0-300 + +1.0000 Mg++ + 1.0000 HPO4-- + 1.0000 H+ = MgH2PO4+ + -llnl_gamma 4.0 + log_k +1.6600 + -delta_H 0 # Not possible to calculate enthalpy of reaction MgH2PO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mg++ + 1.0000 HCO3- = MgHCO3+ + -llnl_gamma 4.0 + log_k +1.0357 + -delta_H 2.15476 kJ/mol # Calculated enthalpy of reaction MgHCO3+ +# Enthalpy of formation: -275.75 kcal/mol + -analytic 3.8459e+001 3.0076e-002 9.8068e+001 -1.8869e+001 1.5187e+000 +# -Range: 0-300 + +1.0000 Mg++ + 1.0000 HPO4-- = MgHPO4 + -llnl_gamma 3.0 + log_k +2.9100 + -delta_H 0 # Not possible to calculate enthalpy of reaction MgHPO4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Mg++ = MgP2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +3.4727 + -delta_H 38.5451 kJ/mol # Calculated enthalpy of reaction MgP2O7-2 +# Enthalpy of formation: -2725.74 kJ/mol + -analytic 4.8038e+002 1.2530e-001 -1.5175e+004 -1.8724e+002 -2.3693e+002 +# -Range: 0-300 + +1.0000 Mg++ + 1.0000 HPO4-- = MgPO4- +1.0000 H+ + -llnl_gamma 4.0 + log_k -5.7328 + -delta_H 0 # Not possible to calculate enthalpy of reaction MgPO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Mg++ = MgSO4 + -llnl_gamma 3.0 + log_k +2.4117 + -delta_H 19.6051 kJ/mol # Calculated enthalpy of reaction MgSO4 +# Enthalpy of formation: -1355.96 kJ/mol + -analytic 1.7994e+002 6.4715e-002 -4.7314e+003 -7.3123e+001 -8.0408e+001 +# -Range: 0-200 + +2.0000 CH3COOH + 1.0000 Mn++ = Mn(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -7.4547 + -delta_H -11.4893 kJ/mol # Calculated enthalpy of reaction Mn(CH3COO)2 +# Enthalpy of formation: -287.67 kcal/mol + -analytic -9.0558e-001 5.9656e-003 -4.3531e+003 -1.1063e+000 8.0323e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Mn++ = Mn(CH3COO)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -11.8747 + -delta_H -30.3591 kJ/mol # Calculated enthalpy of reaction Mn(CH3COO)3- +# Enthalpy of formation: -408.28 kcal/mol + -analytic -3.8531e+000 -9.9140e-003 -1.2065e+004 5.1424e+000 2.0175e+006 +# -Range: 0-300 + +2.0000 NO3- + 1.0000 Mn++ = Mn(NO3)2 + -llnl_gamma 3.0 + log_k +0.6000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(NO3)2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Mn++ = Mn(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -22.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Mn++ = Mn(OH)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -34.2278 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 Mn++ = Mn(OH)4-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -48.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)4-2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 2.0000 Mn++ = Mn2(OH)3+ +3.0000 H+ + -llnl_gamma 4.0 + log_k -23.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn2(OH)3+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 Mn++ + 1.0000 H2O = Mn2OH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -10.56 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn2OH+3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mn++ + 1.0000 CH3COOH = MnCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.5404 + -delta_H -3.07942 kJ/mol # Calculated enthalpy of reaction MnCH3COO+ +# Enthalpy of formation: -169.56 kcal/mol + -analytic -1.4061e+001 1.8149e-003 -8.6438e+002 4.0354e+000 2.5831e+005 +# -Range: 0-300 + +1.0000 Mn++ + 1.0000 HCO3- = MnCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -5.8088 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnCO3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mn++ + 1.0000 Cl- = MnCl+ + -llnl_gamma 4.0 + log_k +0.3013 + -delta_H 18.3134 kJ/mol # Calculated enthalpy of reaction MnCl+ +# Enthalpy of formation: -88.28 kcal/mol + -analytic 8.7072e+001 4.0361e-002 -2.1786e+003 -3.6966e+001 -3.4022e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Mn++ = MnCl3- + -llnl_gamma 4.0 + log_k -0.3324 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnCl3- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mn++ + 1.0000 F- = MnF+ + -llnl_gamma 4.0 + log_k +1.4300 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnF+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mn++ + 1.0000 HPO4-- + 1.0000 H+ = MnH2PO4+ + -llnl_gamma 4.0 + log_k +8.5554 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnH2PO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mn++ + 1.0000 HCO3- = MnHCO3+ + -llnl_gamma 4.0 + log_k +0.8816 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnHCO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mn++ + 1.0000 HPO4-- = MnHPO4 + -llnl_gamma 3.0 + log_k +3.5800 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 NO3- + 1.0000 Mn++ = MnNO3+ + -llnl_gamma 4.0 + log_k +0.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnNO3+ +# Enthalpy of formation: -0 kcal/mol + +1.5000 H2O + 1.2500 O2 + 1.0000 Mn++ = MnO4- +3.0000 H+ + -llnl_gamma 3.5 + log_k -20.2963 + -delta_H 123.112 kJ/mol # Calculated enthalpy of reaction MnO4- +# Enthalpy of formation: -129.4 kcal/mol + -analytic 1.8544e+001 -1.7618e-002 -6.7332e+003 -3.3193e+000 -2.4924e+005 +# -Range: 0-300 + +1.0000 Mn++ + 1.0000 H2O = MnOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -10.59 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnOH+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Mn++ + 1.0000 HPO4-- = MnPO4- +1.0000 H+ + -llnl_gamma 4.0 + log_k -5.1318 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnPO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Mn++ = MnSO4 + -llnl_gamma 3.0 + log_k +2.3529 + -delta_H 14.1168 kJ/mol # Calculated enthalpy of reaction MnSO4 +# Enthalpy of formation: -266.75 kcal/mol + -analytic 2.9448e+002 8.5294e-002 -8.1366e+003 -1.1729e+002 -1.2705e+002 +# -Range: 0-300 + +1.0000 SeO4-- + 1.0000 Mn++ = MnSeO4 + -llnl_gamma 3.0 + log_k +2.4300 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 NH3 = NH4(CH3COO)2- +1.0000 H+ + -llnl_gamma 4.0 + log_k -0.1928 + -delta_H -56.735 kJ/mol # Calculated enthalpy of reaction NH4(CH3COO)2- +# Enthalpy of formation: -265.2 kcal/mol + -analytic 3.7137e+001 -1.2242e-002 -8.4764e+003 -8.4308e+000 1.3883e+006 +# -Range: 0-300 + +1.0000 NH3 + 1.0000 H+ = NH4+ + -llnl_gamma 2.5 + log_k +9.2410 + -delta_H -51.9234 kJ/mol # Calculated enthalpy of reaction NH4+ +# Enthalpy of formation: -31.85 kcal/mol + -analytic -1.4527e+001 -5.0518e-003 3.0447e+003 6.0865e+000 4.7515e+001 +# -Range: 0-300 + +1.0000 NH3 + 1.0000 CH3COOH = NH4CH3COO + -llnl_gamma 3.0 + log_k +4.6964 + -delta_H -48.911 kJ/mol # Calculated enthalpy of reaction NH4CH3COO +# Enthalpy of formation: -147.23 kcal/mol + -analytic 1.4104e+001 -4.3664e-003 -1.0746e+003 -3.6999e+000 4.1428e+005 +# -Range: 0-300 + +1.0000 SO4-- + 1.0000 NH3 + 1.0000 H+ = NH4SO4- + -llnl_gamma 4.0 + log_k +0.9400 + -delta_H 0 # Not possible to calculate enthalpy of reaction NH4SO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Sb(OH)3 + 1.0000 NH3 = NH4SbO2 +1.0000 H2O + -llnl_gamma 3.0 + log_k -2.5797 + -delta_H 0 # Not possible to calculate enthalpy of reaction NH4SbO2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Na+ = Na(CH3COO)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -9.9989 + -delta_H -11.5771 kJ/mol # Calculated enthalpy of reaction Na(CH3COO)2- +# Enthalpy of formation: -292.4 kcal/mol + -analytic -2.9232e+002 -5.5708e-002 9.6601e+003 1.0772e+002 1.5082e+002 +# -Range: 0-300 + +1.0000 O_phthalate-2 + 1.0000 Na+ = Na(O_phthalate)- + -llnl_gamma 4.0 + log_k +0.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na(O_phthalate)- +# Enthalpy of formation: -0 kcal/mol + +2.0000 Na+ + 2.0000 HPO4-- = Na2P2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +0.4437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na2P2O7-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Na+ + 1.0000 Al+++ = NaAlO2 +4.0000 H+ + -llnl_gamma 3.0 + log_k -23.6266 + -delta_H 190.326 kJ/mol # Calculated enthalpy of reaction NaAlO2 +# Enthalpy of formation: -277.259 kcal/mol + -analytic 1.2288e+002 3.4921e-002 -1.2808e+004 -4.6046e+001 -1.9990e+002 +# -Range: 0-300 + +1.0000 Na+ + 1.0000 H2O + 1.0000 B(OH)3 = NaB(OH)4 +1.0000 H+ + -llnl_gamma 3.0 + log_k -8.974 + -delta_H 0 # Not possible to calculate enthalpy of reaction NaB(OH)4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Na+ + 1.0000 Br- = NaBr + -llnl_gamma 3.0 + log_k -1.3568 + -delta_H 6.87431 kJ/mol # Calculated enthalpy of reaction NaBr +# Enthalpy of formation: -84.83 kcal/mol + -analytic 1.1871e+002 3.7271e-002 -3.4061e+003 -4.8386e+001 -5.3184e+001 +# -Range: 0-300 + +1.0000 Na+ + 1.0000 CH3COOH = NaCH3COO +1.0000 H+ + -llnl_gamma 3.0 + log_k -4.8606 + -delta_H -0.029288 kJ/mol # Calculated enthalpy of reaction NaCH3COO +# Enthalpy of formation: -173.54 kcal/mol + -analytic 6.4833e+000 -1.8739e-003 -2.0902e+003 -2.6121e+000 2.3990e+005 +# -Range: 0-300 + +1.0000 Na+ + 1.0000 HCO3- = NaCO3- +1.0000 H+ + -llnl_gamma 4.0 + log_k -9.8144 + -delta_H -5.6521 kJ/mol # Calculated enthalpy of reaction NaCO3- +# Enthalpy of formation: -935.885 kJ/mol + -analytic 1.6939e+002 5.3122e-004 -7.6768e+003 -6.2078e+001 -1.1984e+002 +# -Range: 0-300 + +1.0000 Na+ + 1.0000 Cl- = NaCl + -llnl_gamma 3.0 + log_k -0.777 + -delta_H 5.21326 kJ/mol # Calculated enthalpy of reaction NaCl +# Enthalpy of formation: -96.12 kcal/mol + -analytic 1.1398e+002 3.6386e-002 -3.0847e+003 -4.6571e+001 -4.8167e+001 +# -Range: 0-300 + +1.0000 Na+ + 1.0000 F- = NaF + -llnl_gamma 3.0 + log_k -0.9976 + -delta_H 7.20903 kJ/mol # Calculated enthalpy of reaction NaF +# Enthalpy of formation: -135.86 kcal/mol + -analytic 1.2507e+002 3.8619e-002 -3.5436e+003 -5.0787e+001 -5.5332e+001 +# -Range: 0-300 + +1.0000 Na+ + 1.0000 HCO3- = NaHCO3 + -llnl_gamma 3.0 + log_k +0.1541 + -delta_H -13.7741 kJ/mol # Calculated enthalpy of reaction NaHCO3 +# Enthalpy of formation: -944.007 kJ/mol + -analytic -9.0668e+001 -2.9866e-002 2.7947e+003 3.6515e+001 4.7489e+001 +# -Range: 0-200 + +2.0000 HPO4-- + 1.0000 Na+ + 1.0000 H+ = NaHP2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +6.8498 + -delta_H 0 # Not possible to calculate enthalpy of reaction NaHP2O7-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Na+ + 1.0000 HPO4-- = NaHPO4- + -llnl_gamma 4.0 + log_k +0.9200 + -delta_H 0 # Not possible to calculate enthalpy of reaction NaHPO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 SiO2 + 1.0000 Na+ + 1.0000 H2O = NaHSiO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -8.304 + -delta_H 11.6524 kJ/mol # Calculated enthalpy of reaction NaHSiO3 +# Enthalpy of formation: -332.74 kcal/mol + -analytic 3.6045e+001 -9.0411e-003 -6.6605e+003 -1.0447e+001 5.8415e+005 +# -Range: 0-300 + +1.0000 Na+ + 1.0000 I- = NaI + -llnl_gamma 3.0 + log_k -1.54 + -delta_H 7.33455 kJ/mol # Calculated enthalpy of reaction NaI +# Enthalpy of formation: -69.28 kcal/mol + -analytic 9.8742e+001 3.2917e-002 -2.7576e+003 -4.0748e+001 -4.3058e+001 +# -Range: 0-300 + +1.0000 Na+ + 1.0000 H2O = NaOH +1.0000 H+ + -llnl_gamma 3.0 + log_k -14.7948 + -delta_H 53.6514 kJ/mol # Calculated enthalpy of reaction NaOH +# Enthalpy of formation: -112.927 kcal/mol + -analytic 8.7326e+001 2.3555e-002 -5.4770e+003 -3.6678e+001 -8.5489e+001 +# -Range: 0-300 + +2.0000 HPO4-- + 1.0000 Na+ = NaP2O7--- +1.0000 H2O + -llnl_gamma 4.0 + log_k -1.4563 + -delta_H 0 # Not possible to calculate enthalpy of reaction NaP2O7-3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Na+ = NaSO4- + -llnl_gamma 4.0 + log_k +0.8200 + -delta_H 0 # Not possible to calculate enthalpy of reaction NaSO4- +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Nd+++ = Nd(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.9771 + -delta_H -22.6354 kJ/mol # Calculated enthalpy of reaction Nd(CH3COO)2+ +# Enthalpy of formation: -404.11 kcal/mol + -analytic -2.2128e+001 1.0975e-003 -7.1543e+002 5.8799e+000 4.1748e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Nd+++ = Nd(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.2976 + -delta_H -38.8694 kJ/mol # Calculated enthalpy of reaction Nd(CH3COO)3 +# Enthalpy of formation: -524.09 kcal/mol + -analytic -4.5726e+001 -2.6143e-003 5.9389e+002 1.2679e+001 4.3320e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Nd+++ = Nd(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -8.0576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Nd+++ = Nd(HPO4)2- + -llnl_gamma 4.0 + log_k +9.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +# Redundant with NdO2- +#4.0000 H2O + 1.0000 Nd+++ = Nd(OH)4- +4.0000 H+ +# -llnl_gamma 4.0 +# log_k -37.0803 +# -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)4- +## Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Nd+++ = Nd(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -5.1437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Nd+++ = Nd(SO4)2- + -llnl_gamma 4.0 + log_k -255.7478 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 Nd+++ + 2.0000 H2O = Nd2(OH)2++++ +2.0000 H+ + -llnl_gamma 5.5 + log_k -13.8902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Nd+++ + 1.0000 CH3COOH = NdCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.0891 + -delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction NdCH3COO+2 +# Enthalpy of formation: -285.47 kcal/mol + -analytic -1.6006e+001 4.1948e-004 -3.6469e+002 4.9280e+000 2.5187e+005 +# -Range: 0-300 + +1.0000 Nd+++ + 1.0000 HCO3- = NdCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.6256 + -delta_H 91.6212 kJ/mol # Calculated enthalpy of reaction NdCO3+ +# Enthalpy of formation: -309.5 kcal/mol + -analytic 2.3399e+002 5.3454e-002 -7.0513e+003 -9.2500e+001 -1.1010e+002 +# -Range: 0-300 + +1.0000 Nd+++ + 1.0000 Cl- = NdCl++ + -llnl_gamma 4.5 + log_k +0.3086 + -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction NdCl+2 +# Enthalpy of formation: -203 kcal/mol + -analytic 9.4587e+001 3.9331e-002 -2.4200e+003 -3.9550e+001 -3.7790e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Nd+++ = NdCl2+ + -llnl_gamma 4.0 + log_k +0.0308 + -delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction NdCl2+ +# Enthalpy of formation: -241.5 kcal/mol + -analytic 2.5840e+002 8.4118e-002 -7.2056e+003 -1.0477e+002 -1.1251e+002 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Nd+++ = NdCl3 + -llnl_gamma 3.0 + log_k -0.3203 + -delta_H 15.0582 kJ/mol # Calculated enthalpy of reaction NdCl3 +# Enthalpy of formation: -282.7 kcal/mol + -analytic 4.9362e+002 1.3485e-001 -1.4309e+004 -1.9645e+002 -2.2343e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Nd+++ = NdCl4- + -llnl_gamma 4.0 + log_k -0.7447 + -delta_H -3.21331 kJ/mol # Calculated enthalpy of reaction NdCl4- +# Enthalpy of formation: -327 kcal/mol + -analytic 6.0548e+002 1.4227e-001 -1.8055e+004 -2.3765e+002 -2.8191e+002 +# -Range: 0-300 + +1.0000 Nd+++ + 1.0000 F- = NdF++ + -llnl_gamma 4.5 + log_k +4.3687 + -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction NdF+2 +# Enthalpy of formation: -241.2 kcal/mol + -analytic 1.1461e+002 4.3014e-002 -3.2461e+003 -4.5326e+001 -5.0687e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Nd+++ = NdF2+ + -llnl_gamma 4.0 + log_k +7.5646 + -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction NdF2+ +# Enthalpy of formation: -323.5 kcal/mol + -analytic 2.7901e+002 8.7910e-002 -7.2424e+003 -1.1046e+002 -1.1309e+002 +# -Range: 0-300 + +3.0000 F- + 1.0000 Nd+++ = NdF3 + -llnl_gamma 3.0 + log_k +9.8809 + -delta_H -8.1588 kJ/mol # Calculated enthalpy of reaction NdF3 +# Enthalpy of formation: -408.9 kcal/mol + -analytic 5.2220e+002 1.4154e-001 -1.3697e+004 -2.0551e+002 -2.1388e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Nd+++ = NdF4- + -llnl_gamma 4.0 + log_k +11.8307 + -delta_H -48.5344 kJ/mol # Calculated enthalpy of reaction NdF4- +# Enthalpy of formation: -498.7 kcal/mol + -analytic 6.1972e+002 1.4620e-001 -1.5869e+004 -2.4175e+002 -2.4780e+002 +# -Range: 0-300 + +1.0000 Nd+++ + 1.0000 HPO4-- + 1.0000 H+ = NdH2PO4++ + -llnl_gamma 4.5 + log_k +9.5152 + -delta_H -15.736 kJ/mol # Calculated enthalpy of reaction NdH2PO4+2 +# Enthalpy of formation: -479.076 kcal/mol + -analytic 1.2450e+002 6.4953e-002 -4.0524e+002 -5.3728e+001 -6.3603e+000 +# -Range: 0-300 + +1.0000 Nd+++ + 1.0000 HCO3- = NdHCO3++ + -llnl_gamma 4.5 + log_k +1.8457 + -delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction NdHCO3+2 +# Enthalpy of formation: -329.2 kcal/mol + -analytic 5.5530e+001 3.3254e-002 -7.3859e+002 -2.4690e+001 -1.1542e+001 +# -Range: 0-300 + +1.0000 Nd+++ + 1.0000 HPO4-- = NdHPO4+ + -llnl_gamma 4.0 + log_k +5.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction NdHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Nd+++ + 1.0000 NO3- = NdNO3++ + -llnl_gamma 4.5 + log_k +0.7902 + -delta_H -27.8529 kJ/mol # Calculated enthalpy of reaction NdNO3+2 +# Enthalpy of formation: -222.586 kcal/mol + -analytic 3.3850e+001 2.7112e-002 1.4404e+003 -1.8570e+001 2.2466e+001 +# -Range: 0-300 + +1.0000 Nd+++ + 1.0000 H2O = NdO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -17.0701 + -delta_H 116.386 kJ/mol # Calculated enthalpy of reaction NdO+ +# Enthalpy of formation: -207 kcal/mol + -analytic 1.8961e+002 3.0563e-002 -1.4153e+004 -6.8024e+001 -2.2089e+002 +# -Range: 0-300 +2.0000 H2O + 1.0000 Nd+++ = NdO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -37.0721 + -delta_H 298.88 kJ/mol # Calculated enthalpy of reaction NdO2- +# Enthalpy of formation: -231.7 kcal/mol + -analytic 1.9606e+002 1.4784e-002 -2.1838e+004 -6.6399e+001 -3.4082e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Nd+++ = NdO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -26.3702 + -delta_H 230.681 kJ/mol # Calculated enthalpy of reaction NdO2H +# Enthalpy of formation: -248 kcal/mol + -analytic 3.4617e+002 4.5955e-002 -2.3960e+004 -1.2361e+002 -3.7398e+002 +# -Range: 0-300 + +1.0000 Nd+++ + 1.0000 H2O = NdOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -8.1274 + -delta_H 80.8223 kJ/mol # Calculated enthalpy of reaction NdOH+2 +# Enthalpy of formation: -215.5 kcal/mol + -analytic 6.6963e+001 1.2182e-002 -6.2797e+003 -2.3300e+001 -9.8008e+001 +# -Range: 0-300 + +1.0000 Nd+++ + 1.0000 HPO4-- = NdPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k -0.5218 + -delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Nd+++ = NdSO4+ + -llnl_gamma 4.0 + log_k +3.6430 + -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction NdSO4+ +# Enthalpy of formation: -379.1 kcal/mol + -analytic 3.0267e+002 8.5362e-002 -8.9211e+003 -1.1902e+002 -1.3929e+002 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Ni++ = Ni(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -7.1908 + -delta_H -25.8571 kJ/mol # Calculated enthalpy of reaction Ni(CH3COO)2 +# Enthalpy of formation: -251.28 kcal/mol + -analytic -2.9660e+001 1.0643e-003 -1.0060e+003 7.9358e+000 5.2562e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Ni++ = Ni(CH3COO)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -11.3543 + -delta_H -53.6807 kJ/mol # Calculated enthalpy of reaction Ni(CH3COO)3- +# Enthalpy of formation: -374.03 kcal/mol + -analytic 5.0850e+001 -8.2435e-003 -1.3049e+004 -1.5410e+001 1.9704e+006 +# -Range: 0-300 + +2.0000 NH3 + 1.0000 Ni++ = Ni(NH3)2++ + -llnl_gamma 4.5 + log_k +5.0598 + -delta_H -29.7505 kJ/mol # Calculated enthalpy of reaction Ni(NH3)2+2 +# Enthalpy of formation: -246.398 kJ/mol + -analytic 1.0002e+002 5.2896e-003 -2.5967e+003 -3.5485e+001 -4.0548e+001 +# -Range: 0-300 + +6.0000 NH3 + 1.0000 Ni++ = Ni(NH3)6++ + -llnl_gamma 4.5 + log_k +8.7344 + -delta_H -88.0436 kJ/mol # Calculated enthalpy of reaction Ni(NH3)6+2 +# Enthalpy of formation: -630.039 kJ/mol + -analytic 1.9406e+002 -1.3467e-002 -5.2321e+003 -6.6168e+001 -8.1699e+001 +# -Range: 0-300 + +2.0000 NO3- + 1.0000 Ni++ = Ni(NO3)2 + -llnl_gamma 3.0 + log_k +0.1899 + -delta_H -1.54153 kJ/mol # Calculated enthalpy of reaction Ni(NO3)2 +# Enthalpy of formation: -469.137 kJ/mol + -analytic -4.2544e+001 -1.0101e-002 1.3496e+003 1.6663e+001 2.2933e+001 +# -Range: 0-200 + +2.0000 H2O + 1.0000 Ni++ = Ni(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -19.9902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Ni++ = Ni(OH)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -30.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)3- +# Enthalpy of formation: -0 kcal/mol + +2.0000 Ni++ + 1.0000 H2O = Ni2OH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -10.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni2OH+3 +# Enthalpy of formation: -0 kcal/mol + +4.0000 Ni++ + 4.0000 H2O = Ni4(OH)4++++ +4.0000 H+ + -llnl_gamma 5.5 + log_k -27.6803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni4(OH)4+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ni++ + 1.0000 Br- = NiBr+ + -llnl_gamma 4.0 + log_k -0.37 + -delta_H 0 # Not possible to calculate enthalpy of reaction NiBr+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ni++ + 1.0000 CH3COOH = NiCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.3278 + -delta_H -10.2508 kJ/mol # Calculated enthalpy of reaction NiCH3COO+ +# Enthalpy of formation: -131.45 kcal/mol + -analytic -3.3110e+000 1.6895e-003 -1.0556e+003 2.7168e-002 2.6350e+005 +# -Range: 0-300 + +1.0000 Ni++ + 1.0000 Cl- = NiCl+ + -llnl_gamma 4.0 + log_k -0.9962 + -delta_H 5.99567 kJ/mol # Calculated enthalpy of reaction NiCl+ +# Enthalpy of formation: -51.4 kcal/mol + -analytic 9.5370e+001 3.8521e-002 -2.1746e+003 -4.0629e+001 -3.3961e+001 +# -Range: 0-300 + +2.0000 HPO4-- + 1.0000 Ni++ + 1.0000 H+ = NiHP2O7- +1.0000 H2O + -llnl_gamma 4.0 + log_k +9.2680 + -delta_H 0 # Not possible to calculate enthalpy of reaction NiHP2O7- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ni++ + 1.0000 NO3- = NiNO3+ + -llnl_gamma 4.0 + log_k +0.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction NiNO3+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Ni++ = NiP2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +3.1012 + -delta_H 9.68819 kJ/mol # Calculated enthalpy of reaction NiP2O7-2 +# Enthalpy of formation: -2342.61 kJ/mol + -analytic 4.6809e+002 1.0985e-001 -1.4310e+004 -1.8173e+002 -2.2344e+002 +# -Range: 0-300 + +1.0000 SO4-- + 1.0000 Ni++ = NiSO4 + -llnl_gamma 3.0 + log_k +2.1257 + -delta_H 2.36814 kJ/mol # Calculated enthalpy of reaction NiSO4 +# Enthalpy of formation: -229.734 kcal/mol + -analytic 6.1187e+001 2.4211e-002 -1.2180e+003 -2.5130e+001 -2.0705e+001 +# -Range: 0-200 + +1.0000 SeO4-- + 1.0000 Ni++ = NiSeO4 + -llnl_gamma 3.0 + log_k +2.6700 + -delta_H 0 # Not possible to calculate enthalpy of reaction NiSeO4 +# Enthalpy of formation: -0 kcal/mol + +5.0000 HCO3- + 1.0000 Np++++ = Np(CO3)5-6 +5.0000 H+ + -llnl_gamma 4.0 + log_k -13.344 + -delta_H 92.7067 kJ/mol # Calculated enthalpy of reaction Np(CO3)5-6 +# Enthalpy of formation: -935.22 kcal/mol + -analytic 6.3005e+002 2.3388e-001 -1.8328e+004 -2.6334e+002 -2.8618e+002 +# -Range: 0-300 + +2.0000 HPO4-- + 2.0000 H+ + 1.0000 Np+++ = Np(H2PO4)2+ + -llnl_gamma 4.0 + log_k +3.7000 + -delta_H -1.55258 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)2+ +# Enthalpy of formation: -743.981 kcal/mol + -analytic 7.8161e+002 2.8446e-001 -1.2330e+004 -3.3194e+002 -2.1056e+002 +# -Range: 25-150 + +3.0000 HPO4-- + 3.0000 H+ + 1.0000 Np+++ = Np(H2PO4)3 + -llnl_gamma 3.0 + log_k +5.6000 + -delta_H -21.8575 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)3 +# Enthalpy of formation: -1057.65 kcal/mol + -analytic 1.5150e+003 4.4939e-001 -3.2766e+004 -6.1975e+002 -5.5934e+002 +# -Range: 25-150 + +2.0000 HPO4-- + 1.0000 Np++++ = Np(HPO4)2 + -llnl_gamma 3.0 + log_k +23.7000 + -delta_H -35.24 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2 +# Enthalpy of formation: -758.94 kcal/mol + -analytic 4.7722e+002 2.1099e-001 -4.7296e+003 -2.0229e+002 -8.0831e+001 +# -Range: 25-150 + +3.0000 HPO4-- + 1.0000 Np++++ = Np(HPO4)3-- + -llnl_gamma 4.0 + log_k +33.4000 + -delta_H -44.9093 kJ/mol # Calculated enthalpy of reaction Np(HPO4)3-2 +# Enthalpy of formation: -1070.07 kcal/mol + -analytic -1.5951e+003 -3.6579e-001 5.1343e+004 6.3262e+002 8.7619e+002 +# -Range: 25-150 + +4.0000 HPO4-- + 1.0000 Np++++ = Np(HPO4)4---- + -llnl_gamma 4.0 + log_k +43.2000 + -delta_H -67.0803 kJ/mol # Calculated enthalpy of reaction Np(HPO4)4-4 +# Enthalpy of formation: -1384.18 kcal/mol + -analytic 5.8359e+003 1.5194e+000 -1.6349e+005 -2.3025e+003 -2.7903e+003 +# -Range: 25-150 + +5.0000 HPO4-- + 1.0000 Np++++ = Np(HPO4)5-6 + -llnl_gamma 4.0 + log_k +52.0000 + -delta_H -83.5401 kJ/mol # Calculated enthalpy of reaction Np(HPO4)5-6 +# Enthalpy of formation: -1696.93 kcal/mol + -analytic -1.8082e+003 -2.0018e-001 7.5155e+004 6.7400e+002 1.2824e+003 +# -Range: 25-150 + +2.0000 H2O + 1.0000 Np++++ = Np(OH)2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k -2.8 + -delta_H 77.0669 kJ/mol # Calculated enthalpy of reaction Np(OH)2+2 +# Enthalpy of formation: -251.102 kcal/mol + -analytic 2.9299e+003 6.5812e-001 -9.5085e+004 -1.1356e+003 -1.6227e+003 +# -Range: 25-150 + +3.0000 H2O + 1.0000 Np++++ = Np(OH)3+ +3.0000 H+ + -llnl_gamma 4.0 + log_k -5.8 + -delta_H 99.5392 kJ/mol # Calculated enthalpy of reaction Np(OH)3+ +# Enthalpy of formation: -314.048 kcal/mol + -analytic -4.7723e+003 -1.1810e+000 1.3545e+005 1.8850e+003 2.3117e+003 +# -Range: 25-150 + +4.0000 H2O + 1.0000 Np++++ = Np(OH)4 +4.0000 H+ + -llnl_gamma 3.0 + log_k -9.6 + -delta_H 109.585 kJ/mol # Calculated enthalpy of reaction Np(OH)4 +# Enthalpy of formation: -379.964 kcal/mol + -analytic -5.5904e+003 -1.3639e+000 1.6112e+005 2.2013e+003 2.7498e+003 +# -Range: 25-150 + +2.0000 SO4-- + 1.0000 Np++++ = Np(SO4)2 + -llnl_gamma 3.0 + log_k +9.9000 + -delta_H 40.005 kJ/mol # Calculated enthalpy of reaction Np(SO4)2 +# Enthalpy of formation: -558.126 kcal/mol + -analytic -9.0765e+002 -1.8494e-001 2.7951e+004 3.5521e+002 4.7702e+002 +# -Range: 25-150 + +1.0000 Np++++ + 1.0000 Cl- = NpCl+++ + -llnl_gamma 5.0 + log_k +0.2000 + -delta_H 20.3737 kJ/mol # Calculated enthalpy of reaction NpCl+3 +# Enthalpy of formation: -167.951 kcal/mol + -analytic 8.3169e+002 2.6267e-001 -2.1618e+004 -3.3838e+002 -3.6898e+002 +# -Range: 25-150 + +2.0000 Cl- + 1.0000 Np++++ = NpCl2++ + -llnl_gamma 4.5 + log_k -0.1 + -delta_H 94.5853 kJ/mol # Calculated enthalpy of reaction NpCl2+2 +# Enthalpy of formation: -190.147 kcal/mol + -analytic -1.5751e+003 -3.8759e-001 4.2054e+004 6.2619e+002 7.1777e+002 +# -Range: 25-150 + +1.0000 Np++++ + 1.0000 F- = NpF+++ + -llnl_gamma 5.0 + log_k +8.7000 + -delta_H -3.43746 kJ/mol # Calculated enthalpy of reaction NpF+3 +# Enthalpy of formation: -213.859 kcal/mol + -analytic 2.7613e+000 1.3498e-003 -1.6411e+003 2.9074e+000 3.4192e+005 +# -Range: 25-150 + +2.0000 F- + 1.0000 Np++++ = NpF2++ + -llnl_gamma 4.5 + log_k +15.4000 + -delta_H 6.03094 kJ/mol # Calculated enthalpy of reaction NpF2+2 +# Enthalpy of formation: -291.746 kcal/mol + -analytic -2.6793e+002 -4.2056e-002 9.7952e+003 1.0629e+002 1.6715e+002 +# -Range: 25-150 + +1.0000 Np+++ + 1.0000 HPO4-- + 1.0000 H+ = NpH2PO4++ + -llnl_gamma 4.5 + log_k +2.4000 + -delta_H 6.0874 kJ/mol # Calculated enthalpy of reaction NpH2PO4+2 +# Enthalpy of formation: -433.34 kcal/mol + -analytic 6.0731e+003 1.4733e+000 -1.7919e+005 -2.3880e+003 -3.0582e+003 +# -Range: 25-150 + +1.0000 Np++++ + 1.0000 HPO4-- = NpHPO4++ + -llnl_gamma 4.5 + log_k +12.9000 + -delta_H 7.54554 kJ/mol # Calculated enthalpy of reaction NpHPO4+2 +# Enthalpy of formation: -439.899 kcal/mol + -analytic -7.2792e+003 -1.7476e+000 2.1770e+005 2.8624e+003 3.7154e+003 +# -Range: 25-150 + +2.0000 HCO3- + 1.0000 NpO2++ = NpO2(CO3)2-- +2.0000 H+ + -llnl_gamma 4.0 + log_k -6.6576 + -delta_H 57.2588 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-2 +# Enthalpy of formation: -521.77 kcal/mol + -analytic 2.6597e+002 7.5850e-002 -9.9987e+003 -1.0576e+002 -1.5610e+002 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 NpO2+ = NpO2(CO3)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -13.6576 + -delta_H 58.1553 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-3 +# Enthalpy of formation: -549.642 kcal/mol + -analytic 2.6012e+002 7.3174e-002 -1.0250e+004 -1.0556e+002 -1.6002e+002 +# -Range: 0-300 + +3.0000 HCO3- + 1.0000 NpO2+ = NpO2(CO3)3-5 +3.0000 H+ + -llnl_gamma 4.0 + log_k -22.4864 + -delta_H 70.176 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-5 +# Enthalpy of formation: -711.667 kcal/mol + -analytic 3.7433e+002 1.2938e-001 -1.2791e+004 -1.5861e+002 -1.9970e+002 +# -Range: 0-300 + +3.0000 HCO3- + 1.0000 NpO2++ = NpO2(CO3)3---- +3.0000 H+ + -llnl_gamma 4.0 + log_k -10.5864 + -delta_H 3.14711 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-4 +# Enthalpy of formation: -699.601 kcal/mol + -analytic 3.7956e+002 1.1163e-001 -1.0607e+004 -1.5674e+002 -1.6562e+002 +# -Range: 0-300 + +1.0000 NpO2+ + 1.0000 HCO3- = NpO2CO3- +1.0000 H+ + -llnl_gamma 4.0 + log_k -5.7288 + -delta_H 69.1634 kJ/mol # Calculated enthalpy of reaction NpO2CO3- +# Enthalpy of formation: -382.113 kcal/mol + -analytic 1.4634e+002 2.6576e-002 -8.2036e+003 -5.3534e+001 -1.2805e+002 +# -Range: 0-300 + +1.0000 NpO2+ + 1.0000 Cl- = NpO2Cl + -llnl_gamma 3.0 + log_k -0.4 + -delta_H 15.4492 kJ/mol # Calculated enthalpy of reaction NpO2Cl +# Enthalpy of formation: -269.986 kcal/mol + -analytic 4.5109e+002 9.0437e-002 -1.5453e+004 -1.7241e+002 -2.6371e+002 +# -Range: 25-150 + +1.0000 NpO2++ + 1.0000 Cl- = NpO2Cl+ + -llnl_gamma 4.0 + log_k -0.2 + -delta_H 11.6239 kJ/mol # Calculated enthalpy of reaction NpO2Cl+ +# Enthalpy of formation: -242.814 kcal/mol + -analytic -1.2276e+003 -2.5435e-001 3.8507e+004 4.7447e+002 6.5715e+002 +# -Range: 25-150 + +1.0000 NpO2+ + 1.0000 F- = NpO2F + -llnl_gamma 3.0 + log_k +1.0000 + -delta_H 34.2521 kJ/mol # Calculated enthalpy of reaction NpO2F +# Enthalpy of formation: -305.709 kcal/mol + -analytic -1.9364e+002 -4.4083e-002 4.5602e+003 7.7791e+001 7.7840e+001 +# -Range: 25-150 + +1.0000 NpO2++ + 1.0000 F- = NpO2F+ + -llnl_gamma 4.0 + log_k +4.6000 + -delta_H 0.883568 kJ/mol # Calculated enthalpy of reaction NpO2F+ +# Enthalpy of formation: -285.598 kcal/mol + -analytic 9.6320e+002 2.4799e-001 -2.7614e+004 -3.7985e+002 -4.7128e+002 +# -Range: 25-150 + +2.0000 F- + 1.0000 NpO2++ = NpO2F2 + -llnl_gamma 3.0 + log_k +7.8000 + -delta_H 2.60319 kJ/mol # Calculated enthalpy of reaction NpO2F2 +# Enthalpy of formation: -365.337 kcal/mol + -analytic 1.9648e+002 6.4083e-002 -4.5601e+003 -7.7790e+001 -7.7840e+001 +# -Range: 25-150 + +1.0000 NpO2+ + 1.0000 HPO4-- + 1.0000 H+ = NpO2H2PO4 + -llnl_gamma 3.0 + log_k +0.6000 + -delta_H 18.717 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4 +# Enthalpy of formation: -538.087 kcal/mol + -analytic 1.0890e+003 2.7738e-001 -3.0654e+004 -4.3171e+002 -5.2317e+002 +# -Range: 25-150 + +1.0000 NpO2++ + 1.0000 HPO4-- + 1.0000 H+ = NpO2H2PO4+ + -llnl_gamma 4.0 + log_k +2.3000 + -delta_H 9.31014 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4+ +# Enthalpy of formation: -512.249 kcal/mol + -analytic -5.6996e+003 -1.4008e+000 1.6898e+005 2.2441e+003 2.8838e+003 +# -Range: 25-150 + +1.0000 NpO2++ + 1.0000 HPO4-- = NpO2HPO4 + -llnl_gamma 3.0 + log_k +8.2000 + -delta_H -6.47609 kJ/mol # Calculated enthalpy of reaction NpO2HPO4 +# Enthalpy of formation: -516.022 kcal/mol + -analytic 4.8515e+003 1.2189e+000 -1.4069e+005 -1.9135e+003 -2.4011e+003 +# -Range: 25-150 + +1.0000 NpO2+ + 1.0000 HPO4-- = NpO2HPO4- + -llnl_gamma 4.0 + log_k +3.5000 + -delta_H 49.8668 kJ/mol # Calculated enthalpy of reaction NpO2HPO4- +# Enthalpy of formation: -530.642 kcal/mol + -analytic -4.1705e+003 -9.9302e-001 1.2287e+005 1.6399e+003 2.0969e+003 +# -Range: 25-150 + +1.0000 NpO2+ + 1.0000 H2O = NpO2OH +1.0000 H+ + -llnl_gamma 3.0 + log_k -8.9 + -delta_H 43.6285 kJ/mol # Calculated enthalpy of reaction NpO2OH +# Enthalpy of formation: -291.635 kcal/mol + -analytic -4.5710e+002 -1.2286e-001 1.0640e+004 1.8151e+002 1.8163e+002 +# -Range: 25-150 + +1.0000 NpO2++ + 1.0000 H2O = NpO2OH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -5.2 + -delta_H 43.3805 kJ/mol # Calculated enthalpy of reaction NpO2OH+ +# Enthalpy of formation: -263.608 kcal/mol + -analytic 1.7485e+002 4.0017e-002 -7.5154e+003 -6.7399e+001 -1.2823e+002 +# -Range: 25-150 + +1.0000 SO4-- + 1.0000 NpO2++ = NpO2SO4 + -llnl_gamma 3.0 + log_k +3.3000 + -delta_H 19.8789 kJ/mol # Calculated enthalpy of reaction NpO2SO4 +# Enthalpy of formation: -418.308 kcal/mol + -analytic -1.5624e+002 7.3296e-003 6.7555e+003 5.4435e+001 1.1527e+002 +# -Range: 25-150 + +1.0000 SO4-- + 1.0000 NpO2+ = NpO2SO4- + -llnl_gamma 4.0 + log_k +0.4000 + -delta_H 19.1395 kJ/mol # Calculated enthalpy of reaction NpO2SO4- +# Enthalpy of formation: -446.571 kcal/mol + -analytic -3.1804e+002 -9.3472e-002 7.6002e+003 1.2965e+002 1.2973e+002 +# -Range: 25-150 + +1.0000 Np+++ + 1.0000 H2O = NpOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7 + -delta_H 50.1031 kJ/mol # Calculated enthalpy of reaction NpOH+2 +# Enthalpy of formation: -182.322 kcal/mol + -analytic 1.4062e+002 3.2671e-002 -6.7555e+003 -5.4435e+001 -1.1526e+002 +# -Range: 25-150 + +1.0000 Np++++ + 1.0000 H2O = NpOH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -1 + -delta_H 51.0089 kJ/mol # Calculated enthalpy of reaction NpOH+3 +# Enthalpy of formation: -189.013 kcal/mol + -analytic -1.8373e+002 -5.2443e-002 2.7025e+003 7.6503e+001 4.6154e+001 +# -Range: 25-150 + +1.0000 SO4-- + 1.0000 Np++++ = NpSO4++ + -llnl_gamma 4.5 + log_k +5.5000 + -delta_H 20.7377 kJ/mol # Calculated enthalpy of reaction NpSO4+2 +# Enthalpy of formation: -345.331 kcal/mol + -analytic 3.9477e+002 1.1981e-001 -1.0978e+004 -1.5687e+002 -1.8736e+002 +# -Range: 25-150 + +1.0000 H2O = OH- +1.0000 H+ + -llnl_gamma 3.5 + log_k -13.9951 + -delta_H 55.8146 kJ/mol # Calculated enthalpy of reaction OH- +# Enthalpy of formation: -54.977 kcal/mol + -analytic -6.7506e+001 -3.0619e-002 -1.9901e+003 2.8004e+001 -3.1033e+001 +# -Range: 0-300 + +2.0000 HPO4-- = P2O7---- +1.0000 H2O + -llnl_gamma 4.0 + log_k -3.7463 + -delta_H 27.2256 kJ/mol # Calculated enthalpy of reaction P2O7-4 +# Enthalpy of formation: -2271.1 kJ/mol + -analytic 4.0885e+002 1.3243e-001 -1.1373e+004 -1.6727e+002 -1.7758e+002 +# -Range: 0-300 + +3.0000 H+ + 1.0000 HPO4-- = PH4+ +2.0000 O2 + -llnl_gamma 4.0 + log_k -212.7409 + -delta_H 0 # Not possible to calculate enthalpy of reaction PH4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- + 1.0000 H+ + 1.0000 F- = PO3F-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +7.1993 + -delta_H 0 # Not possible to calculate enthalpy of reaction PO3F-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 HPO4-- = PO4--- +1.0000 H+ + -llnl_gamma 4.0 + log_k -12.3218 + -delta_H 14.7068 kJ/mol # Calculated enthalpy of reaction PO4-3 +# Enthalpy of formation: -305.3 kcal/mol + -analytic -7.6170e+001 -3.3574e-002 1.3405e+002 2.9658e+001 2.1140e+000 +# -Range: 0-300 + +2.0000 BrO3- + 1.0000 Pb++ = Pb(BrO3)2 + -llnl_gamma 3.0 + log_k +5.1939 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(BrO3)2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Pb++ = Pb(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -6.1133 + -delta_H 10.5437 kJ/mol # Calculated enthalpy of reaction Pb(CH3COO)2 +# Enthalpy of formation: -229.46 kcal/mol + -analytic -1.7315e+001 -1.0618e-003 -3.6365e+003 6.9263e+000 5.8659e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Pb++ = Pb(CH3COO)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -8.972 + -delta_H -2.84512 kJ/mol # Calculated enthalpy of reaction Pb(CH3COO)3- +# Enthalpy of formation: -348.76 kcal/mol + -analytic 1.2417e+001 -3.1481e-003 -9.4152e+003 -1.6846e+000 1.3623e+006 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Pb++ = Pb(CO3)2-- +2.0000 H+ + -llnl_gamma 4.0 + log_k -11.2576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(CO3)2-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 ClO3- + 1.0000 Pb++ = Pb(ClO3)2 + -llnl_gamma 3.0 + log_k -0.5133 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(ClO3)2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Pb++ = Pb(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -17.0902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Pb++ = Pb(OH)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -28.0852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)3- +# Enthalpy of formation: -0 kcal/mol + +2.0000 Thiocyanate- + 1.0000 Pb++ = Pb(Thiocyanate)2 + -llnl_gamma 3.0 + log_k +1.2455 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 Pb++ + 1.0000 H2O = Pb2OH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -6.3951 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2OH+3 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 3.0000 Pb++ = Pb3(OH)4++ +4.0000 H+ + -llnl_gamma 4.5 + log_k -23.8803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(OH)4+2 +# Enthalpy of formation: -0 kcal/mol + +4.0000 Pb++ + 4.0000 H2O = Pb4(OH)4++++ +4.0000 H+ + -llnl_gamma 5.5 + log_k -20.8803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4(OH)4+4 +# Enthalpy of formation: -0 kcal/mol + +8.0000 H2O + 6.0000 Pb++ = Pb6(OH)8++++ +8.0000 H+ + -llnl_gamma 5.5 + log_k -43.5606 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb6(OH)8+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 Br- = PbBr+ + -llnl_gamma 4.0 + log_k +1.1831 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 Br- + 1.0000 Pb++ = PbBr2 + -llnl_gamma 3.0 + log_k +1.5062 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 Br- + 1.0000 Pb++ = PbBr3- + -llnl_gamma 4.0 + log_k +1.2336 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr3- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 BrO3- = PbBrO3+ + -llnl_gamma 4.0 + log_k +1.9373 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBrO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 CH3COOH = PbCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.3603 + -delta_H -2.33147e-15 kJ/mol # Calculated enthalpy of reaction PbCH3COO+ +# Enthalpy of formation: -115.88 kcal/mol + -analytic -2.6822e+001 1.0992e-003 7.3688e+002 8.4407e+000 7.0266e+004 +# -Range: 0-300 + +1.0000 Pb++ + 1.0000 HCO3- = PbCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -3.7488 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbCO3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 Cl- = PbCl+ + -llnl_gamma 4.0 + log_k +1.4374 + -delta_H 4.53127 kJ/mol # Calculated enthalpy of reaction PbCl+ +# Enthalpy of formation: -38.63 kcal/mol + -analytic 1.1948e+002 4.3527e-002 -2.7666e+003 -4.9190e+001 -4.3206e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Pb++ = PbCl2 + -llnl_gamma 3.0 + log_k +2.0026 + -delta_H 8.14206 kJ/mol # Calculated enthalpy of reaction PbCl2 +# Enthalpy of formation: -77.7 kcal/mol + -analytic 2.2537e+002 7.7574e-002 -5.5112e+003 -9.2131e+001 -8.6064e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Pb++ = PbCl3- + -llnl_gamma 4.0 + log_k +1.6881 + -delta_H 7.86174 kJ/mol # Calculated enthalpy of reaction PbCl3- +# Enthalpy of formation: -117.7 kcal/mol + -analytic 2.5254e+002 8.9159e-002 -6.0116e+003 -1.0395e+002 -9.3880e+001 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Pb++ = PbCl4-- + -llnl_gamma 4.0 + log_k +1.4909 + -delta_H -7.18811 kJ/mol # Calculated enthalpy of reaction PbCl4-2 +# Enthalpy of formation: -161.23 kcal/mol + -analytic 1.4048e+002 7.6332e-002 -1.1507e+003 -6.3786e+001 -1.7997e+001 +# -Range: 0-300 + +1.0000 Pb++ + 1.0000 ClO3- = PbClO3+ + -llnl_gamma 4.0 + log_k -0.2208 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbClO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 F- = PbF+ + -llnl_gamma 4.0 + log_k +0.8284 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbF+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 F- + 1.0000 Pb++ = PbF2 + -llnl_gamma 3.0 + log_k +1.6132 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbF2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 HPO4-- + 1.0000 H+ = PbH2PO4+ + -llnl_gamma 4.0 + log_k +1.5000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbH2PO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 HPO4-- = PbHPO4 + -llnl_gamma 3.0 + log_k +3.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 I- = PbI+ + -llnl_gamma 4.0 + log_k +1.9597 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbI+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 I- + 1.0000 Pb++ = PbI2 + -llnl_gamma 3.0 + log_k +2.7615 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbI2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 I- + 1.0000 Pb++ = PbI3- + -llnl_gamma 4.0 + log_k +3.3355 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbI3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 I- + 1.0000 Pb++ = PbI4-- + -llnl_gamma 4.0 + log_k +4.0672 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbI4-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 NO3- = PbNO3+ + -llnl_gamma 4.0 + log_k +1.2271 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbNO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pb++ + 1.0000 H2O = PbOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -7.6951 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbOH+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Pb++ = PbP2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +7.4136 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbP2O7-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Thiocyanate- + 1.0000 Pb++ = PbThiocyanate+ + -llnl_gamma 4.0 + log_k +0.9827 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbThiocyanate+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pd++ + 1.0000 Cl- = PdCl+ + -llnl_gamma 4.0 + log_k +6.0993 + -delta_H -31.995 kJ/mol # Calculated enthalpy of reaction PdCl+ +# Enthalpy of formation: -5.5 kcal/mol + -analytic 7.2852e+001 3.6886e-002 7.3102e+002 -3.2402e+001 1.1385e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Pd++ = PdCl2 + -llnl_gamma 3.0 + log_k +10.7327 + -delta_H -66.1658 kJ/mol # Calculated enthalpy of reaction PdCl2 +# Enthalpy of formation: -53.6 kcal/mol + -analytic 1.6849e+002 7.9321e-002 8.2874e+002 -7.4416e+001 1.2882e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Pd++ = PdCl3- + -llnl_gamma 4.0 + log_k +13.0937 + -delta_H -101.592 kJ/mol # Calculated enthalpy of reaction PdCl3- +# Enthalpy of formation: -102 kcal/mol + -analytic 4.5978e+001 6.2999e-002 6.9333e+003 -3.0257e+001 1.0817e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Pd++ = PdCl4-- + -llnl_gamma 4.0 + log_k +15.1615 + -delta_H -152.08 kJ/mol # Calculated enthalpy of reaction PdCl4-2 +# Enthalpy of formation: -154 kcal/mol + -analytic -3.2209e+001 5.3432e-002 1.2180e+004 -3.7814e+000 1.9006e+002 +# -Range: 0-300 + +1.0000 Pd++ + 1.0000 H2O = PdO +2.0000 H+ + -llnl_gamma 3.0 + log_k -2.19 + -delta_H 6.43081 kJ/mol # Calculated enthalpy of reaction PdO +# Enthalpy of formation: -24.7 kcal/mol + -analytic 1.3587e+002 2.9292e-002 -4.6645e+003 -5.2997e+001 -7.2825e+001 +# -Range: 0-300 + +1.0000 Pd++ + 1.0000 H2O = PdOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -1.0905 + -delta_H -3.19239 kJ/mol # Calculated enthalpy of reaction PdOH+ +# Enthalpy of formation: -27 kcal/mol + -analytic 1.4291e+001 5.8382e-003 -1.9881e+002 -6.6475e+000 -3.1065e+000 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Pm+++ = Pm(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.9576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Pm+++ = Pm(HPO4)2- + -llnl_gamma 4.0 + log_k +9.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Pm+++ = Pm(OH)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -16.7902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)2+ +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Pm+++ = Pm(OH)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -26.1852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Pm+++ = Pm(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.6837 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Pm+++ = Pm(SO4)2- + -llnl_gamma 4.0 + log_k +5.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pm+++ + 1.0000 HCO3- = PmCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.6288 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmCO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pm+++ + 1.0000 Cl- = PmCl++ + -llnl_gamma 4.5 + log_k +0.3400 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmCl+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pm+++ + 1.0000 F- = PmF++ + -llnl_gamma 4.5 + log_k +3.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmF+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pm+++ + 1.0000 HPO4-- + 1.0000 H+ = PmH2PO4++ + -llnl_gamma 4.5 + log_k +9.6054 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmH2PO4+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pm+++ + 1.0000 HCO3- = PmHCO3++ + -llnl_gamma 4.5 + log_k +2.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmHCO3+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pm+++ + 1.0000 HPO4-- = PmHPO4+ + -llnl_gamma 4.0 + log_k +5.5000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pm+++ + 1.0000 NO3- = PmNO3++ + -llnl_gamma 4.5 + log_k +1.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmNO3+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pm+++ + 1.0000 H2O = PmOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.9951 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmOH+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pm+++ + 1.0000 HPO4-- = PmPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k -0.3718 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Pm+++ = PmSO4+ + -llnl_gamma 4.0 + log_k +3.5000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmSO4+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Pr+++ = Pr(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.8525 + -delta_H -23.8906 kJ/mol # Calculated enthalpy of reaction Pr(CH3COO)2+ +# Enthalpy of formation: -406.71 kcal/mol + -analytic -1.6464e+001 6.2989e-004 -4.4771e+002 3.6947e+000 3.3816e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Pr+++ = Pr(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.2023 + -delta_H -40.3756 kJ/mol # Calculated enthalpy of reaction Pr(CH3COO)3 +# Enthalpy of formation: -526.75 kcal/mol + -analytic -1.2007e+001 4.9332e-004 0.0000e+000 0.0000e+000 3.2789e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Pr+++ = Pr(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -8.1076 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Pr+++ = Pr(HPO4)2- + -llnl_gamma 4.0 + log_k +8.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Pr+++ = Pr(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -5.5637 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Pr+++ = Pr(SO4)2- + -llnl_gamma 4.0 + log_k +4.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pr+++ + 1.0000 CH3COOH = PrCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.0451 + -delta_H -12.4683 kJ/mol # Calculated enthalpy of reaction PrAcetate+2 +# Enthalpy of formation: -287.88 kcal/mol + -analytic -8.5624e+000 9.3878e-004 -5.7551e+002 2.2087e+000 2.4126e+005 +# -Range: 0-300 + +1.0000 Pr+++ + 1.0000 HCO3- = PrCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.7722 + -delta_H 92.458 kJ/mol # Calculated enthalpy of reaction PrCO3+ +# Enthalpy of formation: -311.6 kcal/mol + -analytic 2.2079e+002 5.2156e-002 -6.5821e+003 -8.7701e+001 -1.0277e+002 +# -Range: 0-300 + +1.0000 Pr+++ + 1.0000 Cl- = PrCl++ + -llnl_gamma 4.5 + log_k +0.3086 + -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction PrCl+2 +# Enthalpy of formation: -205.3 kcal/mol + -analytic 7.5152e+001 3.7446e-002 -1.6661e+003 -3.2490e+001 -2.6020e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Pr+++ = PrCl2+ + -llnl_gamma 4.0 + log_k +0.0308 + -delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction PrCl2+ +# Enthalpy of formation: -243.8 kcal/mol + -analytic 2.2848e+002 8.1250e-002 -6.0401e+003 -9.3909e+001 -9.4318e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Pr+++ = PrCl3 + -llnl_gamma 3.0 + log_k -0.3203 + -delta_H 14.2214 kJ/mol # Calculated enthalpy of reaction PrCl3 +# Enthalpy of formation: -285.2 kcal/mol + -analytic 4.5016e+002 1.3095e-001 -1.2588e+004 -1.8075e+002 -1.9656e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Pr+++ = PrCl4- + -llnl_gamma 4.0 + log_k -0.7447 + -delta_H -4.05011 kJ/mol # Calculated enthalpy of reaction PrCl4- +# Enthalpy of formation: -329.5 kcal/mol + -analytic 5.4245e+002 1.3647e-001 -1.5564e+004 -2.1485e+002 -2.4302e+002 +# -Range: 0-300 + +1.0000 Pr+++ + 1.0000 F- = PrF++ + -llnl_gamma 4.5 + log_k +4.2221 + -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction PrF+2 +# Enthalpy of formation: -243.4 kcal/mol + -analytic 9.5146e+001 4.1115e-002 -2.5463e+003 -3.8236e+001 -3.9760e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Pr+++ = PrF2+ + -llnl_gamma 4.0 + log_k +7.3447 + -delta_H 14.644 kJ/mol # Calculated enthalpy of reaction PrF2+ +# Enthalpy of formation: -325.6 kcal/mol + -analytic 2.4997e+002 8.5251e-002 -6.1908e+003 -9.9912e+001 -9.6675e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Pr+++ = PrF3 + -llnl_gamma 3.0 + log_k +9.6610 + -delta_H -6.4852 kJ/mol # Calculated enthalpy of reaction PrF3 +# Enthalpy of formation: -410.8 kcal/mol + -analytic 4.7885e+002 1.3764e-001 -1.2080e+004 -1.8980e+002 -1.8864e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Pr+++ = PrF4- + -llnl_gamma 4.0 + log_k +11.5375 + -delta_H -47.2792 kJ/mol # Calculated enthalpy of reaction PrF4- +# Enthalpy of formation: -500.7 kcal/mol + -analytic 5.5774e+002 1.4067e-001 -1.3523e+004 -2.1933e+002 -2.1118e+002 +# -Range: 0-300 + +1.0000 Pr+++ + 1.0000 HPO4-- + 1.0000 H+ = PrH2PO4++ + -llnl_gamma 4.5 + log_k +9.5950 + -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction PrH2PO4+2 +# Enthalpy of formation: -481.5 kcal/mol + -analytic 1.0501e+002 6.3059e-002 3.8161e+002 -4.6656e+001 5.9234e+000 +# -Range: 0-300 + +1.0000 Pr+++ + 1.0000 HCO3- = PrHCO3++ + -llnl_gamma 4.5 + log_k +1.9190 + -delta_H -12.9788 kJ/mol # Calculated enthalpy of reaction PrHCO3+2 +# Enthalpy of formation: -336.8 kcal/mol + -analytic 2.2010e+001 2.8541e-002 1.4574e+003 -1.3522e+001 2.2734e+001 +# -Range: 0-300 + +1.0000 Pr+++ + 1.0000 HPO4-- = PrHPO4+ + -llnl_gamma 4.0 + log_k +5.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PrHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pr+++ + 1.0000 NO3- = PrNO3++ + -llnl_gamma 4.5 + log_k +0.6546 + -delta_H -27.9115 kJ/mol # Calculated enthalpy of reaction PrNO3+2 +# Enthalpy of formation: -224.9 kcal/mol + -analytic 1.4297e+001 2.5214e-002 2.1756e+003 -1.1490e+001 3.3943e+001 +# -Range: 0-300 + +1.0000 Pr+++ + 1.0000 H2O = PrO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -17.29 + -delta_H 117.642 kJ/mol # Calculated enthalpy of reaction PrO+ +# Enthalpy of formation: -209 kcal/mol + -analytic 1.7927e+002 2.9467e-002 -1.3815e+004 -6.4259e+001 -2.1562e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Pr+++ = PrO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -37.5852 + -delta_H 301.39 kJ/mol # Calculated enthalpy of reaction PrO2- +# Enthalpy of formation: -233.4 kcal/mol + -analytic -4.4480e+001 -1.6327e-002 -7.9031e+003 1.9348e+001 -8.5440e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Pr+++ = PrO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -26.5901 + -delta_H 231.517 kJ/mol # Calculated enthalpy of reaction PrO2H +# Enthalpy of formation: -250.1 kcal/mol + -analytic 3.3930e+002 4.4894e-002 -2.3769e+004 -1.2106e+002 -3.7099e+002 +# -Range: 0-300 + +1.0000 Pr+++ + 1.0000 H2O = PrOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -8.274 + -delta_H 81.2407 kJ/mol # Calculated enthalpy of reaction PrOH+2 +# Enthalpy of formation: -217.7 kcal/mol + -analytic 5.6599e+001 1.1073e-002 -5.9197e+003 -1.9525e+001 -9.2388e+001 +# -Range: 0-300 + +1.0000 Pr+++ + 1.0000 HPO4-- = PrPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k -0.7218 + -delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Pr+++ = PrSO4+ + -llnl_gamma 4.0 + log_k -3.687 + -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction PrSO4+ +# Enthalpy of formation: -381.5 kcal/mol + -analytic 2.9156e+002 8.4671e-002 -1.0638e+004 -1.1509e+002 -1.6608e+002 +# -Range: 0-300 + +2.0000 HPO4-- + 1.0000 Pu++++ = Pu(HPO4)2 + -llnl_gamma 3.0 + log_k +23.8483 + -delta_H 25.9279 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2 +# Enthalpy of formation: -3094.13 kJ/mol + -analytic 9.2387e+002 3.2577e-001 -2.0881e+004 -3.7466e+002 -3.5492e+002 +# -Range: 0-200 + +3.0000 HPO4-- + 1.0000 Pu++++ = Pu(HPO4)3-- + -llnl_gamma 4.0 + log_k +33.4599 + -delta_H -6.49412 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)3-2 +# Enthalpy of formation: -4418.63 kJ/mol + -analytic 6.4515e+002 2.3011e-001 -1.2752e+004 -2.5761e+002 -1.9917e+002 +# -Range: 0-300 + +4.0000 HPO4-- + 1.0000 Pu++++ = Pu(HPO4)4---- + -llnl_gamma 4.0 + log_k +43.2467 + -delta_H -77.4832 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)4-4 +# Enthalpy of formation: -5781.7 kJ/mol + -analytic 8.5301e+002 3.0730e-001 -1.3644e+004 -3.4573e+002 -2.1316e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Pu++++ = Pu(OH)2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k -2.3235 + -delta_H 74.3477 kJ/mol # Calculated enthalpy of reaction Pu(OH)2+2 +# Enthalpy of formation: -1033.22 kJ/mol + -analytic 7.5979e+001 6.8394e-003 -6.3710e+003 -2.3833e+001 -9.9435e+001 +# -Range: 0-300 + +3.0000 H2O + 1.0000 Pu++++ = Pu(OH)3+ +3.0000 H+ + -llnl_gamma 4.0 + log_k -5.281 + -delta_H 96.578 kJ/mol # Calculated enthalpy of reaction Pu(OH)3+ +# Enthalpy of formation: -1296.83 kJ/mol + -analytic 1.0874e+002 1.4199e-002 -8.4954e+003 -3.6278e+001 -1.3259e+002 +# -Range: 0-300 + +4.0000 H2O + 1.0000 Pu++++ = Pu(OH)4 +4.0000 H+ + -llnl_gamma 3.0 + log_k -9.5174 + -delta_H 109.113 kJ/mol # Calculated enthalpy of reaction Pu(OH)4 +# Enthalpy of formation: -1570.13 kJ/mol + -analytic 2.7913e+002 1.0252e-001 -1.1289e+004 -1.1369e+002 -1.9181e+002 +# -Range: 0-200 + +2.0000 SO4-- + 1.0000 Pu++++ = Pu(SO4)2 + -llnl_gamma 3.0 + log_k +10.2456 + -delta_H 41.0122 kJ/mol # Calculated enthalpy of reaction Pu(SO4)2 +# Enthalpy of formation: -2314.08 kJ/mol + -analytic 5.3705e+002 1.9308e-001 -1.3213e+004 -2.1824e+002 -2.2457e+002 +# -Range: 0-200 + +2.0000 SO4-- + 1.0000 Pu+++ = Pu(SO4)2- + -llnl_gamma 4.0 + log_k +6.3200 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pu(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pu++++ + 1.0000 F- = PuF+++ + -llnl_gamma 5.0 + log_k +8.4600 + -delta_H 0 # Not possible to calculate enthalpy of reaction PuF+3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 F- + 1.0000 Pu++++ = PuF2++ + -llnl_gamma 4.5 + log_k +15.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PuF2+2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 F- + 1.0000 Pu++++ = PuF3+ + -llnl_gamma 4.0 + log_k +5.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PuF3+ +# Enthalpy of formation: -0 kcal/mol + +4.0000 F- + 1.0000 Pu++++ = PuF4 + -llnl_gamma 3.0 + log_k +4.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PuF4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Pu+++ + 1.0000 HPO4-- + 1.0000 H+ = PuH2PO4++ + -llnl_gamma 4.5 + log_k +9.6817 + -delta_H 28.597 kJ/mol # Calculated enthalpy of reaction PuH2PO4+2 +# Enthalpy of formation: -1855.04 kJ/mol + -analytic 2.1595e+002 6.4502e-002 -6.4723e+003 -8.2341e+001 -1.0106e+002 +# -Range: 0-300 + +1.0000 Pu++++ + 1.0000 HPO4-- = PuHPO4++ + -llnl_gamma 4.5 + log_k +13.0103 + -delta_H 40.306 kJ/mol # Calculated enthalpy of reaction PuHPO4+2 +# Enthalpy of formation: -1787.67 kJ/mol + -analytic 2.2662e+002 7.1073e-002 -6.9134e+003 -8.5504e+001 -1.0794e+002 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 PuO2++ = PuO2(CO3)2-- +2.0000 H+ + -llnl_gamma 4.0 + log_k -5.7428 + -delta_H 52.3345 kJ/mol # Calculated enthalpy of reaction PuO2(CO3)2-2 +# Enthalpy of formation: -2149.11 kJ/mol + -analytic 2.6589e+002 7.6132e-002 -9.7187e+003 -1.0577e+002 -1.5173e+002 +# -Range: 0-300 + +1.0000 PuO2++ + 1.0000 Cl- = PuO2Cl+ + -llnl_gamma 4.0 + log_k -0.2084 + -delta_H 11.6127 kJ/mol # Calculated enthalpy of reaction PuO2Cl+ +# Enthalpy of formation: -977.045 kJ/mol + -analytic 9.8385e+001 3.8617e-002 -2.5210e+003 -4.1075e+001 -3.9367e+001 +# -Range: 0-300 + +1.0000 PuO2++ + 1.0000 F- = PuO2F+ + -llnl_gamma 4.0 + log_k +5.6674 + -delta_H -5.2094 kJ/mol # Calculated enthalpy of reaction PuO2F+ +# Enthalpy of formation: -1162.13 kJ/mol + -analytic 1.1412e+002 4.1224e-002 -2.0503e+003 -4.6009e+001 -3.2027e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 PuO2++ = PuO2F2 + -llnl_gamma 3.0 + log_k +10.9669 + -delta_H -15.4738 kJ/mol # Calculated enthalpy of reaction PuO2F2 +# Enthalpy of formation: -1507.75 kJ/mol + -analytic 2.5502e+002 9.1597e-002 -4.4557e+003 -1.0362e+002 -7.5752e+001 +# -Range: 0-200 + +3.0000 F- + 1.0000 PuO2++ = PuO2F3- + -llnl_gamma 4.0 + log_k +15.9160 + -delta_H -29.4032 kJ/mol # Calculated enthalpy of reaction PuO2F3- +# Enthalpy of formation: -1857.02 kJ/mol + -analytic 3.6102e+002 8.6364e-002 -8.7129e+003 -1.3805e+002 -1.3606e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 PuO2++ = PuO2F4-- + -llnl_gamma 4.0 + log_k +18.7628 + -delta_H -39.9786 kJ/mol # Calculated enthalpy of reaction PuO2F4-2 +# Enthalpy of formation: -2202.95 kJ/mol + -analytic 4.6913e+002 1.3649e-001 -9.8336e+003 -1.8510e+002 -1.5358e+002 +# -Range: 0-300 + +1.0000 PuO2++ + 1.0000 HPO4-- + 1.0000 H+ = PuO2H2PO4+ + -llnl_gamma 4.0 + log_k +11.2059 + -delta_H -6.63904 kJ/mol # Calculated enthalpy of reaction PuO2H2PO4+ +# Enthalpy of formation: -2120.3 kJ/mol + -analytic 2.1053e+002 6.8671e-002 -4.3390e+003 -8.2930e+001 -6.7768e+001 +# -Range: 0-300 + +1.0000 PuO2+ + 1.0000 H2O = PuO2OH +1.0000 H+ + -llnl_gamma 3.0 + log_k -9.6674 + -delta_H 69.1763 kJ/mol # Calculated enthalpy of reaction PuO2OH +# Enthalpy of formation: -1130.85 kJ/mol + -analytic 7.1080e+001 2.6141e-002 -5.0337e+003 -2.8956e+001 -8.5504e+001 +# -Range: 0-200 + +1.0000 PuO2++ + 1.0000 H2O = PuO2OH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -5.6379 + -delta_H 45.2823 kJ/mol # Calculated enthalpy of reaction PuO2OH+ +# Enthalpy of formation: -1062.13 kJ/mol + -analytic -3.9012e+000 1.1645e-003 -1.1299e+003 1.3419e+000 -1.4364e+005 +# -Range: 0-300 + +1.0000 SO4-- + 1.0000 PuO2++ = PuO2SO4 + -llnl_gamma 3.0 + log_k +3.2658 + -delta_H 20.0746 kJ/mol # Calculated enthalpy of reaction PuO2SO4 +# Enthalpy of formation: -1711.11 kJ/mol + -analytic 2.0363e+002 7.3903e-002 -5.1940e+003 -8.2833e+001 -8.8273e+001 +# -Range: 0-200 + +1.0000 Pu+++ + 1.0000 H2O = PuOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.968 + -delta_H 53.5143 kJ/mol # Calculated enthalpy of reaction PuOH+2 +# Enthalpy of formation: -823.876 kJ/mol + -analytic 3.0065e+000 3.0278e-003 -1.9675e+003 -1.6100e+000 -1.1524e+005 +# -Range: 0-300 + +1.0000 Pu++++ + 1.0000 H2O = PuOH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -0.5048 + -delta_H 48.1823 kJ/mol # Calculated enthalpy of reaction PuOH+3 +# Enthalpy of formation: -773.549 kJ/mol + -analytic 4.1056e+001 1.1119e-003 -3.9252e+003 -1.1609e+001 -6.1260e+001 +# -Range: 0-300 + +1.0000 SO4-- + 1.0000 Pu+++ = PuSO4+ + -llnl_gamma 4.0 + log_k +3.4935 + -delta_H 14.6006 kJ/mol # Calculated enthalpy of reaction PuSO4+ +# Enthalpy of formation: -1486.55 kJ/mol + -analytic 1.9194e+002 7.7154e-002 -4.2751e+003 -7.9646e+001 -6.6765e+001 +# -Range: 0-300 + +1.0000 SO4-- + 1.0000 Pu++++ = PuSO4++ + -llnl_gamma 4.5 + log_k +5.7710 + -delta_H 12.3336 kJ/mol # Calculated enthalpy of reaction PuSO4+2 +# Enthalpy of formation: -1433.16 kJ/mol + -analytic 1.9418e+002 7.5477e-002 -4.2767e+003 -7.9425e+001 -6.6792e+001 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Ra++ = Ra(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -7.9018 + -delta_H 21.0874 kJ/mol # Calculated enthalpy of reaction Ra(CH3COO)2 +# Enthalpy of formation: -353.26 kcal/mol + -analytic 2.2767e+001 3.1254e-003 -6.4558e+003 -7.2253e+000 7.0689e+005 +# -Range: 0-300 + +1.0000 Ra++ + 1.0000 CH3COOH = RaCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.709 + -delta_H 11.7989 kJ/mol # Calculated enthalpy of reaction RaCH3COO+ +# Enthalpy of formation: -239.38 kcal/mol + -analytic -1.8268e+001 2.9956e-003 1.9313e+001 5.2767e+000 4.9771e+004 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Rb+ = Rb(CH3COO)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -9.7636 + -delta_H -1.12968 kJ/mol # Calculated enthalpy of reaction Rb(CH3COO)2- +# Enthalpy of formation: -292.49 kcal/mol + -analytic -1.9198e+002 -4.2101e-002 5.5792e+003 7.1152e+001 8.7114e+001 +# -Range: 0-300 + +1.0000 Rb+ + 1.0000 Br- = RbBr + -llnl_gamma 3.0 + log_k -1.2168 + -delta_H 13.9327 kJ/mol # Calculated enthalpy of reaction RbBr +# Enthalpy of formation: -85.73 kcal/mol + -analytic 1.2054e+002 3.3825e-002 -3.9500e+003 -4.7920e+001 -6.1671e+001 +# -Range: 0-300 + +1.0000 Rb+ + 1.0000 CH3COOH = RbCH3COO +1.0000 H+ + -llnl_gamma 3.0 + log_k -4.7279 + -delta_H 4.89528 kJ/mol # Calculated enthalpy of reaction RbCH3COO +# Enthalpy of formation: -174.95 kcal/mol + -analytic 1.5661e+001 -2.4230e-003 -2.5280e+003 -5.4433e+000 2.0344e+005 +# -Range: 0-300 + +1.0000 Rb+ + 1.0000 Cl- = RbCl + -llnl_gamma 3.0 + log_k -0.9595 + -delta_H 13.1922 kJ/mol # Calculated enthalpy of reaction RbCl +# Enthalpy of formation: -96.8 kcal/mol + -analytic 1.2689e+002 3.5557e-002 -4.0822e+003 -5.0412e+001 -6.3736e+001 +# -Range: 0-300 + +1.0000 Rb+ + 1.0000 F- = RbF + -llnl_gamma 3.0 + log_k +0.9602 + -delta_H 1.92464 kJ/mol # Calculated enthalpy of reaction RbF +# Enthalpy of formation: -139.71 kcal/mol + -analytic 1.3893e+002 3.8188e-002 -3.8677e+003 -5.5109e+001 -6.0393e+001 +# -Range: 0-300 + +1.0000 Rb+ + 1.0000 I- = RbI + -llnl_gamma 3.0 + log_k -0.8136 + -delta_H 7.1128 kJ/mol # Calculated enthalpy of reaction RbI +# Enthalpy of formation: -71.92 kcal/mol + -analytic 1.1486e+002 3.3121e-002 -3.4217e+003 -4.6096e+001 -5.3426e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Ru+++ = Ru(Cl)2+ + -llnl_gamma 4.0 + log_k +3.7527 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)2+ +# Enthalpy of formation: -0 kcal/mol + +3.0000 Cl- + 1.0000 Ru+++ = Ru(Cl)3 + -llnl_gamma 3.0 + log_k +4.2976 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Ru+++ = Ru(OH)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.5148 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ru(OH)2++ + 1.0000 Cl- = Ru(OH)2Cl+ + -llnl_gamma 4.0 + log_k +1.3858 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 Cl- + 1.0000 Ru(OH)2++ = Ru(OH)2Cl2 + -llnl_gamma 3.0 + log_k +1.8081 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 Cl- + 1.0000 Ru(OH)2++ = Ru(OH)2Cl3- + -llnl_gamma 4.0 + log_k +1.6172 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 Cl- + 1.0000 Ru(OH)2++ = Ru(OH)2Cl4-- + -llnl_gamma 4.0 + log_k +2.7052 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl4-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Ru(OH)2++ = Ru(OH)2SO4 + -llnl_gamma 3.0 + log_k +1.7941 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2SO4 +# Enthalpy of formation: -0 kcal/mol + +#3.0000 H2O + 1.0000 Ru++ + 0.5000 O2 = Ru(OH)4 +2.0000 H+ +# Ru(OH)2++ +1.0000 H2O +0.5000 O2 = 4.0000 H+ + 1.0000 RuO4-- log_k -25.2470 +# 4.0000 H+ + 1.0000 RuO4-- = Ru++ +2.0000 H2O +1.0000 O2 log_k +0.1610 +#1 + 2 + 3 +2H2O + Ru(OH)2++ = Ru(OH)4 + 2H+ + -llnl_gamma 3.0 +# log_k +18.0322 + log_k -7.0538 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Ru+++ = Ru(SO4)2- + -llnl_gamma 4.0 + log_k +3.0627 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +4.0000 Ru(OH)2++ + 4.0000 H2O = Ru4(OH)12++++ +4.0000 H+ + -llnl_gamma 5.5 + log_k +7.1960 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru4(OH)12+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ru++ + 1.0000 Cl- = RuCl+ + -llnl_gamma 4.0 + log_k -0.4887 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ru+++ + 1.0000 Cl- = RuCl++ + -llnl_gamma 4.5 + log_k +2.1742 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+2 +# Enthalpy of formation: -0 kcal/mol + +4.0000 Cl- + 1.0000 Ru+++ = RuCl4- + -llnl_gamma 4.0 + log_k +4.1418 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl4- +# Enthalpy of formation: -0 kcal/mol + +5.0000 Cl- + 1.0000 Ru+++ = RuCl5-- + -llnl_gamma 4.0 + log_k +3.8457 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl5-2 +# Enthalpy of formation: -0 kcal/mol + +6.0000 Cl- + 1.0000 Ru+++ = RuCl6--- + -llnl_gamma 4.0 + log_k +3.4446 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl6-3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Ru+++ + 1.0000 H2O = RuOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.2392 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuOH+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Ru++ = RuSO4 + -llnl_gamma 3.0 + log_k +2.3547 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 SO4-- + 1.0000 Ru+++ = RuSO4+ + -llnl_gamma 4.0 + log_k +1.9518 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 HS- = S-- +1.0000 H+ + -llnl_gamma 5.0 + log_k -12.9351 + -delta_H 49.0364 kJ/mol # Calculated enthalpy of reaction S-2 +# Enthalpy of formation: 32.928 kJ/mol + -analytic 9.7756e+001 3.2913e-002 -5.0784e+003 -4.1812e+001 -7.9273e+001 +# -Range: 0-300 + +2.0000 H+ + 2.0000 SO3-- = S2O5-- + H2O + -llnl_gamma 4.0 + log_k 9.5934 + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O5-2 +# Enthalpy of formation: -0 kcal/mol + -analytic 0.12262E+03 0.62883E-01 -0.18005E+04 -0.50798E+02 -0.28132E+02 +# -Range: 0-300 + +2.0000 H+ + 1.0000 SO3-- = SO2 +1.0000 H2O + -llnl_gamma 3.0 + log_k +9.0656 + -delta_H 26.7316 kJ/mol # Calculated enthalpy of reaction SO2 +# Enthalpy of formation: -77.194 kcal/mol + -analytic 9.4048e+001 6.2127e-002 -1.1072e+003 -4.0310e+001 -1.7305e+001 +# -Range: 0-300 + +1.0000 Sb(OH)3 + 1.0000 H+ = Sb(OH)2+ +1.0000 H2O + -llnl_gamma 4.0 + log_k +1.4900 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2+ +# Enthalpy of formation: -0 kcal/mol + + -analytic -4.9192e+000 -1.6439e-004 1.4777e+003 6.0724e-001 2.3059e+001 +# -Range: 0-300 + +1.0000 Sb(OH)3 + 1.0000 H+ + 1.0000 F- = Sb(OH)2F +1.0000 H2O + -llnl_gamma 3.0 + log_k +7.1700 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2F +# Enthalpy of formation: -0 kcal/mol + + -analytic -1.6961e+002 5.7364e-002 2.7207e+004 3.7969e+001 -2.2834e+006 +# -Range: 0-300 + +1.0000 Sb(OH)3 + 1.0000 H2O = Sb(OH)4- +1.0000 H+ + -llnl_gamma 4.0 + log_k -11.92 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)4- +# Enthalpy of formation: -0 kcal/mol + + -analytic 4.9839e+001 -6.7112e-003 -4.8976e+003 -1.7138e+001 -8.3725e+004 +# -Range: 0-300 + +4.0000 HS- + 2.0000 Sb(OH)3 + 2.0000 H+ = Sb2S4-- +6.0000 H2O + -llnl_gamma 4.0 + log_k +39.1100 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb2S4-2 +# Enthalpy of formation: -0 kcal/mol + + -analytic 1.7631e+002 8.3686e-002 9.7091e+003 -7.8605e+001 1.5145e+002 +# -Range: 0-300 + +4.0000 Cl- + 3.0000 H+ + 1.0000 Sb(OH)3 = SbCl4- +3.0000 H2O + -llnl_gamma 4.0 + log_k +3.0720 + -delta_H 0 # Not possible to calculate enthalpy of reaction SbCl4- +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Sc+++ = Sc(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.7237 + -delta_H -43.1789 kJ/mol # Calculated enthalpy of reaction Sc(CH3COO)2+ +# Enthalpy of formation: -389.32 kcal/mol + -analytic -4.1862e+001 -3.9443e-005 2.1444e+002 1.2616e+001 5.5442e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Sc+++ = Sc(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -6.6777 + -delta_H -70.0402 kJ/mol # Calculated enthalpy of reaction Sc(CH3COO)3 +# Enthalpy of formation: -511.84 kcal/mol + -analytic -5.2525e+001 1.6181e-003 7.5022e+002 1.3988e+001 7.3540e+005 +# -Range: 0-300 + +1.0000 Sc+++ + 1.0000 CH3COOH = ScCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -1.4294 + -delta_H -21.7568 kJ/mol # Calculated enthalpy of reaction ScCH3COO+2 +# Enthalpy of formation: -268.1 kcal/mol + -analytic -2.3400e+001 1.3144e-004 1.1125e+002 7.3527e+000 3.0025e+005 +# -Range: 0-300 + +6.0000 F- + 4.0000 H+ + 1.0000 SiO2 = SiF6-- +2.0000 H2O + -llnl_gamma 4.0 + log_k +26.2749 + -delta_H -70.9565 kJ/mol # Calculated enthalpy of reaction SiF6-2 +# Enthalpy of formation: -571 kcal/mol + -analytic 2.3209e+002 1.0685e-001 5.8428e+002 -9.6798e+001 9.0486e+000 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Sm+++ = Sm(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.7132 + -delta_H -25.5224 kJ/mol # Calculated enthalpy of reaction Sm(CH3COO)2+ +# Enthalpy of formation: -403.5 kcal/mol + -analytic -1.4192e+001 2.1732e-003 -1.0267e+003 2.9516e+000 4.4389e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Sm+++ = Sm(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -7.8798 + -delta_H -43.5554 kJ/mol # Calculated enthalpy of reaction Sm(CH3COO)3 +# Enthalpy of formation: -523.91 kcal/mol + -analytic -2.0765e+001 1.1047e-003 -5.1181e+002 3.4797e+000 5.0618e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Sm+++ = Sm(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.8576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Sm+++ = Sm(HPO4)2- + -llnl_gamma 4.0 + log_k +9.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +# Redundant with SmO2- +#4.0000 H2O + 1.0000 Sm+++ = Sm(OH)4- +4.0000 H+ +# -llnl_gamma 4.0 +# log_k -36.8803 +# -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)4- +## Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Sm+++ = Sm(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.2437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Sm+++ = Sm(SO4)2- + -llnl_gamma 4.0 + log_k +5.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Sm+++ + 1.0000 CH3COOH = SmCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -1.9205 + -delta_H -13.598 kJ/mol # Calculated enthalpy of reaction SmCH3COO+2 +# Enthalpy of formation: -284.55 kcal/mol + -analytic -1.1734e+001 1.0889e-003 -5.1061e+002 3.3317e+000 2.6395e+005 +# -Range: 0-300 + +1.0000 Sm+++ + 1.0000 HCO3- = SmCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.479 + -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction SmCO3+ +# Enthalpy of formation: -308.8 kcal/mol + -analytic 2.3486e+002 5.3703e-002 -7.0193e+003 -9.2863e+001 -1.0960e+002 +# -Range: 0-300 + +1.0000 Sm+++ + 1.0000 Cl- = SmCl++ + -llnl_gamma 4.5 + log_k +0.3086 + -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction SmCl+2 +# Enthalpy of formation: -201.7 kcal/mol + -analytic 9.4972e+001 3.9428e-002 -2.4198e+003 -3.9718e+001 -3.7787e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Sm+++ = SmCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 19.9409 kJ/mol # Calculated enthalpy of reaction SmCl2+ +# Enthalpy of formation: -240.3 kcal/mol + -analytic 2.5872e+002 8.4154e-002 -7.2061e+003 -1.0493e+002 -1.1252e+002 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Sm+++ = SmCl3 + -llnl_gamma 3.0 + log_k -0.3936 + -delta_H 13.803 kJ/mol # Calculated enthalpy of reaction SmCl3 +# Enthalpy of formation: -281.7 kcal/mol + -analytic 4.9535e+002 1.3520e-001 -1.4325e+004 -1.9720e+002 -2.2367e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Sm+++ = SmCl4- + -llnl_gamma 4.0 + log_k -0.818 + -delta_H -5.30531 kJ/mol # Calculated enthalpy of reaction SmCl4- +# Enthalpy of formation: -326.2 kcal/mol + -analytic 6.0562e+002 1.4212e-001 -1.7982e+004 -2.3782e+002 -2.8077e+002 +# -Range: 0-300 + +1.0000 Sm+++ + 1.0000 F- = SmF++ + -llnl_gamma 4.5 + log_k +4.3687 + -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction SmF+2 +# Enthalpy of formation: -239.9 kcal/mol + -analytic 1.1514e+002 4.3117e-002 -3.2853e+003 -4.5499e+001 -5.1297e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Sm+++ = SmF2+ + -llnl_gamma 4.0 + log_k +7.6379 + -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction SmF2+ +# Enthalpy of formation: -322.2 kcal/mol + -analytic 2.8030e+002 8.8143e-002 -7.2857e+003 -1.1092e+002 -1.1377e+002 +# -Range: 0-300 + +3.0000 F- + 1.0000 Sm+++ = SmF3 + -llnl_gamma 3.0 + log_k +10.0275 + -delta_H -8.5772 kJ/mol # Calculated enthalpy of reaction SmF3 +# Enthalpy of formation: -407.7 kcal/mol + -analytic 5.2425e+002 1.4191e-001 -1.3728e+004 -2.0628e+002 -2.1436e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Sm+++ = SmF4- + -llnl_gamma 4.0 + log_k +11.9773 + -delta_H -49.7896 kJ/mol # Calculated enthalpy of reaction SmF4- +# Enthalpy of formation: -497.7 kcal/mol + -analytic 6.2228e+002 1.4659e-001 -1.5887e+004 -2.4275e+002 -2.4809e+002 +# -Range: 0-300 + +1.0000 Sm+++ + 1.0000 HPO4-- + 1.0000 H+ = SmH2PO4++ + -llnl_gamma 4.5 + log_k +9.4484 + -delta_H -15.8364 kJ/mol # Calculated enthalpy of reaction SmH2PO4+2 +# Enthalpy of formation: -477.8 kcal/mol + -analytic 1.2451e+002 6.4959e-002 -3.9576e+002 -5.3772e+001 -6.2124e+000 +# -Range: 0-300 + +1.0000 Sm+++ + 1.0000 HCO3- = SmHCO3++ + -llnl_gamma 4.5 + log_k +1.7724 + -delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction SmHCO3+2 +# Enthalpy of formation: -327.9 kcal/mol + -analytic 5.5520e+001 3.3265e-002 -7.3142e+002 -2.4727e+001 -1.1430e+001 +# -Range: 0-300 + +1.0000 Sm+++ + 1.0000 HPO4-- = SmHPO4+ + -llnl_gamma 4.0 + log_k +5.6000 + -delta_H 0 # Not possible to calculate enthalpy of reaction SmHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Sm+++ + 1.0000 NO3- = SmNO3++ + -llnl_gamma 4.5 + log_k +0.8012 + -delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction SmNO3+2 +# Enthalpy of formation: -221.6 kcal/mol + -analytic 3.3782e+001 2.7125e-002 1.5091e+003 -1.8632e+001 2.3537e+001 +# -Range: 0-300 + +1.0000 Sm+++ + 1.0000 H2O = SmO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -16.4837 + -delta_H 113.039 kJ/mol # Calculated enthalpy of reaction SmO+ +# Enthalpy of formation: -206.5 kcal/mol + -analytic 1.8554e+002 3.0198e-002 -1.3791e+004 -6.6588e+001 -2.1526e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Sm+++ = SmO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -35.0197 + -delta_H 285.909 kJ/mol # Calculated enthalpy of reaction SmO2- +# Enthalpy of formation: -233.5 kcal/mol + -analytic 1.3508e+001 -8.3384e-003 -1.0325e+004 -1.5506e+000 -6.7392e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Sm+++ = SmO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -25.9304 + -delta_H 226.497 kJ/mol # Calculated enthalpy of reaction SmO2H +# Enthalpy of formation: -247.7 kcal/mol + -analytic 3.6882e+002 5.3761e-002 -2.4317e+004 -1.3305e+002 -3.7956e+002 +# -Range: 0-300 + +1.0000 Sm+++ + 1.0000 H2O = SmOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.9808 + -delta_H 79.1487 kJ/mol # Calculated enthalpy of reaction SmOH+2 +# Enthalpy of formation: -214.6 kcal/mol + -analytic 6.3793e+001 1.1977e-002 -6.0852e+003 -2.2198e+001 -9.4972e+001 +# -Range: 0-300 + +1.0000 Sm+++ + 1.0000 HPO4-- = SmPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k -0.2218 + -delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Sm+++ + 1.0000 SO4-- = SmSO4+ + -llnl_gamma 4.0 + log_k +3.6430 + -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction SmSO4+ +# Enthalpy of formation: -377.8 kcal/mol + -analytic 3.0597e+002 8.6258e-002 -9.0231e+003 -1.2032e+002 -1.4089e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Sn++ = Sn(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -7.9102 + -delta_H 42.0534 kJ/mol # Calculated enthalpy of reaction Sn(OH)2 +# Enthalpy of formation: -128.683 kcal/mol + -analytic -3.7979e+001 -1.0893e-002 -1.2048e+003 1.5100e+001 -2.0445e+001 +# -Range: 0-200 + +2.0000 H2O + 1.0000 Sn++++ = Sn(OH)2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k -0.1902 + -delta_H -2.02087 kJ/mol # Calculated enthalpy of reaction Sn(OH)2+2 +# Enthalpy of formation: -129.888 kcal/mol + -analytic -2.1675e+001 5.9697e-003 3.3953e+003 4.8158e+000 -3.2042e+005 +# -Range: 0-300 + +3.0000 H2O + 1.0000 Sn++++ = Sn(OH)3+ +3.0000 H+ + -llnl_gamma 4.0 + log_k +0.5148 + -delta_H -7.59396 kJ/mol # Calculated enthalpy of reaction Sn(OH)3+ +# Enthalpy of formation: -199.537 kcal/mol + -analytic -3.3294e+001 8.8580e-003 5.3803e+003 7.4994e+000 -4.8389e+005 +# -Range: 0-300 + +3.0000 H2O + 1.0000 Sn++ = Sn(OH)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -17.4052 + -delta_H 94.7007 kJ/mol # Calculated enthalpy of reaction Sn(OH)3- +# Enthalpy of formation: -184.417 kcal/mol + -analytic 1.5614e+002 1.9943e-002 -1.0700e+004 -5.8031e+001 -1.6701e+002 +# -Range: 0-300 + +4.0000 H2O + 1.0000 Sn++++ = Sn(OH)4 +4.0000 H+ + -llnl_gamma 3.0 + log_k +0.8497 + -delta_H -11.0583 kJ/mol # Calculated enthalpy of reaction Sn(OH)4 +# Enthalpy of formation: -268.682 kcal/mol + -analytic -7.9563e+001 -2.2641e-002 2.6682e+003 3.1614e+001 4.5337e+001 +# -Range: 0-200 + +2.0000 SO4-- + 1.0000 Sn++++ = Sn(SO4)2 + -llnl_gamma 3.0 + log_k -0.8072 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sn(SO4)2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Sn++ + 1.0000 Cl- = SnCl+ + -llnl_gamma 4.0 + log_k +1.0500 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl+ +# Enthalpy of formation: -0 kcal/mol + + -analytic 3.0558e+002 8.2458e-002 -8.9329e+003 -1.2088e+002 -1.3948e+002 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Sn++ = SnCl2 + -llnl_gamma 3.0 + log_k +1.7100 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl2 +# Enthalpy of formation: -0 kcal/mol + + -analytic 3.6600e+002 1.0753e-001 -1.0006e+004 -1.4660e+002 -1.5624e+002 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Sn++ = SnCl3- + -llnl_gamma 4.0 + log_k +1.6900 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl3- +# Enthalpy of formation: -0 kcal/mol + + -analytic 3.6019e+002 1.0602e-001 -1.0337e+004 -1.4363e+002 -1.6141e+002 +# -Range: 0-300 + +1.0000 Sn++ + 1.0000 F- = SnF+ + -llnl_gamma 4.0 + log_k +4.0800 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnF+ +# Enthalpy of formation: -0 kcal/mol + + -analytic 3.0020e+002 7.5485e-002 -8.4231e+003 -1.1734e+002 -1.3152e+002 +# -Range: 0-300 + +2.0000 F- + 1.0000 Sn++ = SnF2 + -llnl_gamma 3.0 + log_k +6.6800 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnF2 +# Enthalpy of formation: -0 kcal/mol + + -analytic 4.1241e+002 1.0988e-001 -1.1151e+004 -1.6207e+002 -1.7413e+002 +# -Range: 0-300 + +3.0000 F- + 1.0000 Sn++ = SnF3- + -llnl_gamma 4.0 + log_k +9.4600 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnF3- +# Enthalpy of formation: -0 kcal/mol + + -analytic 4.1793e+002 1.0898e-001 -1.1402e+004 -1.6273e+002 -1.7803e+002 +# -Range: 0-300 + +1.0000 Sn++ + 1.0000 H2O = SnOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.9851 + -delta_H 21.2045 kJ/mol # Calculated enthalpy of reaction SnOH+ +# Enthalpy of formation: -65.349 kcal/mol + -analytic 7.7253e+001 1.9149e-002 -3.3745e+003 -3.0560e+001 -5.2679e+001 +# -Range: 0-300 + +1.0000 Sn++++ + 1.0000 H2O = SnOH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k +0.6049 + -delta_H -5.00406 kJ/mol # Calculated enthalpy of reaction SnOH+3 +# Enthalpy of formation: -62.284 kcal/mol + -analytic -1.1548e+001 2.8878e-003 1.9476e+003 2.6622e+000 -1.6274e+005 +# -Range: 0-300 + +1.0000 Sn++++ + 1.0000 SO4-- = SnSO4++ + -llnl_gamma 4.5 + log_k -3.1094 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnSO4+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Sr++ = Sr(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -7.8212 + -delta_H 0.54392 kJ/mol # Calculated enthalpy of reaction Sr(CH3COO)2 +# Enthalpy of formation: -363.74 kcal/mol + -analytic 1.2965e+001 4.7082e-003 -5.2538e+003 -5.2337e+000 7.4721e+005 +# -Range: 0-300 + +1.0000 Sr++ + 1.0000 CH3COOH = SrCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.6724 + -delta_H 2.3012 kJ/mol # Calculated enthalpy of reaction SrCH3COO+ +# Enthalpy of formation: -247.22 kcal/mol + -analytic -1.4301e+001 1.2481e-003 -7.5690e+002 4.2760e+000 1.9800e+005 +# -Range: 0-300 + +1.0000 Sr++ + 1.0000 HCO3- = SrCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -7.4635 + -delta_H 33.2544 kJ/mol # Calculated enthalpy of reaction SrCO3 +# Enthalpy of formation: -288.62 kcal/mol + -analytic 2.2303e+002 5.2582e-002 -8.4861e+003 -8.7975e+001 -1.3248e+002 +# -Range: 0-300 + +1.0000 Sr++ + 1.0000 Cl- = SrCl+ + -llnl_gamma 4.0 + log_k -0.2485 + -delta_H 7.58559 kJ/mol # Calculated enthalpy of reaction SrCl+ +# Enthalpy of formation: -169.79 kcal/mol + -analytic 9.4568e+001 3.9042e-002 -2.1458e+003 -4.0105e+001 -3.3511e+001 +# -Range: 0-300 + +1.0000 Sr++ + 1.0000 F- = SrF+ + -llnl_gamma 4.0 + log_k +0.1393 + -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction SrF+ +# Enthalpy of formation: -210.67 kcal/mol + -analytic 9.0295e+001 3.7609e-002 -1.9012e+003 -3.8379e+001 -2.9693e+001 +# -Range: 0-300 + +1.0000 Sr++ + 1.0000 HPO4-- + 1.0000 H+ = SrH2PO4+ + -llnl_gamma 4.0 + log_k +0.7300 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrH2PO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Sr++ + 1.0000 HPO4-- = SrHPO4 + -llnl_gamma 3.0 + log_k +2.0600 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrHPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Sr++ + 1.0000 NO3- = SrNO3+ + -llnl_gamma 4.0 + log_k +0.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrNO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Sr++ + 1.0000 H2O = SrOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -13.29 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrOH+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Sr++ = SrP2O7-- +1.0000 H2O + -llnl_gamma 4.0 + log_k +1.6537 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrP2O7-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Sr++ + 1.0000 SO4-- = SrSO4 + -llnl_gamma 3.0 + log_k +2.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrSO4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Tb+++ = Tb(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.9625 + -delta_H -27.9491 kJ/mol # Calculated enthalpy of reaction Tb(CH3COO)2+ +# Enthalpy of formation: -405.78 kcal/mol + -analytic -2.3910e+001 1.3433e-003 -8.0800e+002 6.3895e+000 4.8619e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Tb+++ = Tb(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.3489 + -delta_H -47.1537 kJ/mol # Calculated enthalpy of reaction Tb(CH3COO)3 +# Enthalpy of formation: -526.47 kcal/mol + -analytic -1.0762e+001 4.2361e-003 -1.5620e+003 -3.9317e-001 6.5745e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Tb+++ = Tb(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.5576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Tb+++ = Tb(HPO4)2- + -llnl_gamma 4.0 + log_k +9.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Tb+++ = Tb(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.6437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Tb+++ = Tb(SO4)2- + -llnl_gamma 4.0 + log_k +5.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Tb+++ + 1.0000 CH3COOH = TbCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1037 + -delta_H -14.2256 kJ/mol # Calculated enthalpy of reaction TbCH3COO+2 +# Enthalpy of formation: -286.4 kcal/mol + -analytic -1.6817e+001 6.4290e-004 -3.4442e+002 5.0994e+000 2.7304e+005 +# -Range: 0-300 + +1.0000 Tb+++ + 1.0000 HCO3- = TbCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.4057 + -delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction TbCO3+ +# Enthalpy of formation: -310.4 kcal/mol + -analytic 2.2347e+002 5.4185e-002 -6.4127e+003 -8.9112e+001 -1.0013e+002 +# -Range: 0-300 + +1.0000 Tb+++ + 1.0000 Cl- = TbCl++ + -llnl_gamma 4.5 + log_k +0.2353 + -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction TbCl+2 +# Enthalpy of formation: -203.5 kcal/mol + -analytic 7.1095e+001 3.7367e-002 -1.4676e+003 -3.1140e+001 -2.2921e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Tb+++ = TbCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 18.2673 kJ/mol # Calculated enthalpy of reaction TbCl2+ +# Enthalpy of formation: -242.4 kcal/mol + -analytic 2.0699e+002 7.9609e-002 -5.0958e+003 -8.6337e+001 -7.9576e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Tb+++ = TbCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction TbCl3 +# Enthalpy of formation: -284.3 kcal/mol + -analytic 4.0764e+002 1.2809e-001 -1.0704e+004 -1.6583e+002 -1.6715e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Tb+++ = TbCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -11.5813 kJ/mol # Calculated enthalpy of reaction TbCl4- +# Enthalpy of formation: -329.4 kcal/mol + -analytic 4.6247e+002 1.2926e-001 -1.2117e+004 -1.8639e+002 -1.8921e+002 +# -Range: 0-300 + +1.0000 Tb+++ + 1.0000 F- = TbF++ + -llnl_gamma 4.5 + log_k +4.6619 + -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction TbF+2 +# Enthalpy of formation: -241.6 kcal/mol + -analytic 9.2579e+001 4.1327e-002 -2.3647e+003 -3.7293e+001 -3.6927e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Tb+++ = TbF2+ + -llnl_gamma 4.0 + log_k +8.1510 + -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction TbF2+ +# Enthalpy of formation: -324.3 kcal/mol + -analytic 2.3100e+002 8.4094e-002 -5.2548e+003 -9.3051e+001 -8.2065e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Tb+++ = TbF3 + -llnl_gamma 3.0 + log_k +10.6872 + -delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction TbF3 +# Enthalpy of formation: -410.2 kcal/mol + -analytic 4.3730e+002 1.3479e-001 -1.0128e+004 -1.7489e+002 -1.5817e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Tb+++ = TbF4- + -llnl_gamma 4.0 + log_k +12.7836 + -delta_H -56.0656 kJ/mol # Calculated enthalpy of reaction TbF4- +# Enthalpy of formation: -500.9 kcal/mol + -analytic 4.8546e+002 1.3511e-001 -1.0189e+004 -1.9347e+002 -1.5913e+002 +# -Range: 0-300 + +1.0000 Tb+++ + 1.0000 HPO4-- + 1.0000 H+ = TbH2PO4++ + -llnl_gamma 4.5 + log_k +9.3751 + -delta_H -17.51 kJ/mol # Calculated enthalpy of reaction TbH2PO4+2 +# Enthalpy of formation: -479.9 kcal/mol + -analytic 1.0042e+002 6.2886e-002 6.0975e+002 -4.5178e+001 9.4847e+000 +# -Range: 0-300 + +1.0000 Tb+++ + 1.0000 HCO3- = TbHCO3++ + -llnl_gamma 4.5 + log_k +1.6991 + -delta_H -14.6524 kJ/mol # Calculated enthalpy of reaction TbHCO3+2 +# Enthalpy of formation: -335.3 kcal/mol + -analytic 1.7376e+001 2.8365e-002 1.6982e+003 -1.2044e+001 2.6494e+001 +# -Range: 0-300 + +1.0000 Tb+++ + 1.0000 HPO4-- = TbHPO4+ + -llnl_gamma 4.0 + log_k +5.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction TbHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Tb+++ + 1.0000 NO3- = TbNO3++ + -llnl_gamma 4.5 + log_k +0.5080 + -delta_H -31.2587 kJ/mol # Calculated enthalpy of reaction TbNO3+2 +# Enthalpy of formation: -223.8 kcal/mol + -analytic 8.7852e+000 2.4868e-002 2.5553e+003 -9.7944e+000 3.9871e+001 +# -Range: 0-300 + +1.0000 Tb+++ + 1.0000 H2O = TbO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -16.1904 + -delta_H 109.692 kJ/mol # Calculated enthalpy of reaction TbO+ +# Enthalpy of formation: -209 kcal/mol + -analytic 1.7975e+002 2.9563e-002 -1.3407e+004 -6.4573e+001 -2.0926e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Tb+++ = TbO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -34.2134 + -delta_H 278.797 kJ/mol # Calculated enthalpy of reaction TbO2- +# Enthalpy of formation: -236.9 kcal/mol + -analytic 1.6924e+002 1.1804e-002 -1.9821e+004 -5.6781e+001 -3.0933e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Tb+++ = TbO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -25.0508 + -delta_H 219.802 kJ/mol # Calculated enthalpy of reaction TbO2H +# Enthalpy of formation: -251 kcal/mol + -analytic 3.2761e+002 4.5225e-002 -2.2652e+004 -1.1727e+002 -3.5356e+002 +# -Range: 0-300 + +1.0000 Tb+++ + 1.0000 H2O = TbOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.8342 + -delta_H 77.4751 kJ/mol # Calculated enthalpy of reaction TbOH+2 +# Enthalpy of formation: -216.7 kcal/mol + -analytic 5.9574e+001 1.1625e-002 -5.8143e+003 -2.0759e+001 -9.0744e+001 +# -Range: 0-300 + +1.0000 Tb+++ + 1.0000 HPO4-- = TbPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k +0.0782 + -delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Tb+++ + 1.0000 SO4-- = TbSO4+ + -llnl_gamma 4.0 + log_k +3.6430 + -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction TbSO4+ +# Enthalpy of formation: -379.6 kcal/mol + -analytic 2.9633e+002 8.5155e-002 -8.6346e+003 -1.1682e+002 -1.3482e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 TcO++ = TcO(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -3.3221 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO(OH)2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 TcO++ + 1.0000 H2O = TcOOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -1.1355 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcOOH+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 2.0000 H+ + 1.0000 Th++++ = Th(H2PO4)2++ + -llnl_gamma 4.5 + log_k +23.2070 + -delta_H 0 # Not possible to calculate enthalpy of reaction Th(H2PO4)2+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Th++++ = Th(HPO4)2 + -llnl_gamma 3.0 + log_k +22.6939 + -delta_H -13.644 kJ/mol # Calculated enthalpy of reaction Th(HPO4)2 +# Enthalpy of formation: -804.691 kcal/mol + -analytic 6.5208e+002 2.3099e-001 -1.2990e+004 -2.6457e+002 -2.2082e+002 +# -Range: 0-200 + +3.0000 HPO4-- + 1.0000 Th++++ = Th(HPO4)3-- + -llnl_gamma 4.0 + log_k +31.1894 + -delta_H 0 # Not possible to calculate enthalpy of reaction Th(HPO4)3-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Th++++ = Th(OH)2++ +2.0000 H+ + -llnl_gamma 4.5 + log_k -7.1068 + -delta_H 58.668 kJ/mol # Calculated enthalpy of reaction Th(OH)2+2 +# Enthalpy of formation: -306.412 kcal/mol + -analytic -1.1274e+001 3.4195e-003 -3.7553e+002 3.1299e+000 -2.9696e+005 +# -Range: 0-300 + +3.0000 H2O + 1.0000 Th++++ = Th(OH)3+ +3.0000 H+ + -llnl_gamma 4.0 + log_k -11.8623 + -delta_H 86.1318 kJ/mol # Calculated enthalpy of reaction Th(OH)3+ +# Enthalpy of formation: -368.165 kcal/mol +4.0000 H2O + 1.0000 Th++++ = Th(OH)4 +4.0000 H+ + -llnl_gamma 3.0 + log_k -16.0315 + -delta_H 104.01 kJ/mol # Calculated enthalpy of reaction Th(OH)4 +# Enthalpy of formation: -432.209 kcal/mol + -analytic 2.9534e+001 1.5550e-002 -5.6680e+003 -1.2598e+001 -9.6262e+001 +# -Range: 0-200 + +2.0000 SO4-- + 1.0000 Th++++ = Th(SO4)2 + -llnl_gamma 3.0 + log_k +9.6170 + -delta_H 32.2377 kJ/mol # Calculated enthalpy of reaction Th(SO4)2 +# Enthalpy of formation: -610.895 kcal/mol + -analytic 4.6425e+002 1.6769e-001 -1.1195e+004 -1.8875e+002 -1.9027e+002 +# -Range: 0-200 + +3.0000 SO4-- + 1.0000 Th++++ = Th(SO4)3-- + -llnl_gamma 4.0 + log_k +10.4014 + -delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)3-2 +# Enthalpy of formation: -0 kcal/mol + +4.0000 SO4-- + 1.0000 Th++++ = Th(SO4)4---- + -llnl_gamma 4.0 + log_k +8.4003 + -delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)4-4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 Th++++ + 2.0000 H2O = Th2(OH)2+6 +2.0000 H+ + -llnl_gamma 6.0 + log_k -6.4618 + -delta_H 63.7181 kJ/mol # Calculated enthalpy of reaction Th2(OH)2+6 +# Enthalpy of formation: -489.005 kcal/mol + -analytic 6.8838e+001 -4.1348e-003 -6.4415e+003 -2.1200e+001 -1.0053e+002 +# -Range: 0-300 + +8.0000 H2O + 4.0000 Th++++ = Th4(OH)8+8 +8.0000 H+ + -llnl_gamma 6.0 + log_k -21.7568 + -delta_H 245.245 kJ/mol # Calculated enthalpy of reaction Th4(OH)8+8 +# Enthalpy of formation: -1223.12 kcal/mol + -analytic 2.7826e+002 -2.3504e-003 -2.4410e+004 -8.7873e+001 -3.8097e+002 +# -Range: 0-300 + +15.0000 H2O + 6.0000 Th++++ = Th6(OH)15+9 +15.0000 H+ + -llnl_gamma 6.0 + log_k -37.7027 + -delta_H 458.248 kJ/mol # Calculated enthalpy of reaction Th6(OH)15+9 +# Enthalpy of formation: -2018.03 kcal/mol + -analytic 5.2516e+002 3.3015e-003 -4.5237e+004 -1.6654e+002 -7.0603e+002 +# -Range: 0-300 + +1.0000 Th++++ + 1.0000 Cl- = ThCl+++ + -llnl_gamma 5.0 + log_k +0.9536 + -delta_H 0.06276 kJ/mol # Calculated enthalpy of reaction ThCl+3 +# Enthalpy of formation: -223.718 kcal/mol + -analytic 9.7430e+001 3.9398e-002 -1.8653e+003 -4.1202e+001 -2.9135e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Th++++ = ThCl2++ + -llnl_gamma 4.5 + log_k +0.6758 + -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl2+2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 Cl- + 1.0000 Th++++ = ThCl3+ + -llnl_gamma 4.0 + log_k +1.4975 + -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl3+ +# Enthalpy of formation: -0 kcal/mol + +4.0000 Cl- + 1.0000 Th++++ = ThCl4 + -llnl_gamma 3.0 + log_k +1.0731 + -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Th++++ + 1.0000 F- = ThF+++ + -llnl_gamma 5.0 + log_k +7.8725 + -delta_H -4.87436 kJ/mol # Calculated enthalpy of reaction ThF+3 +# Enthalpy of formation: -265.115 kcal/mol + -analytic 1.1679e+002 3.9201e-002 -2.2118e+003 -4.5736e+001 -3.4548e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Th++++ = ThF2++ + -llnl_gamma 4.5 + log_k +14.0884 + -delta_H -7.77806 kJ/mol # Calculated enthalpy of reaction ThF2+2 +# Enthalpy of formation: -345.959 kcal/mol + -analytic 2.3200e+002 7.9567e-002 -4.4418e+003 -9.1617e+001 -6.9379e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Th++++ = ThF3+ + -llnl_gamma 4.0 + log_k +18.7357 + -delta_H -11.7068 kJ/mol # Calculated enthalpy of reaction ThF3+ +# Enthalpy of formation: -427.048 kcal/mol + -analytic 3.4511e+002 1.2149e-001 -6.5065e+003 -1.3770e+002 -1.0163e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Th++++ = ThF4 + -llnl_gamma 3.0 + log_k +22.1515 + -delta_H -14.8448 kJ/mol # Calculated enthalpy of reaction ThF4 +# Enthalpy of formation: -507.948 kcal/mol + -analytic 6.1206e+002 2.1878e-001 -1.1938e+004 -2.4857e+002 -2.0294e+002 +# -Range: 0-200 + +1.0000 Th++++ + 1.0000 HPO4-- + 1.0000 H+ = ThH2PO4+++ + -llnl_gamma 5.0 + log_k +11.7061 + -delta_H 0 # Not possible to calculate enthalpy of reaction ThH2PO4+3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H+ + 1.0000 Th++++ + 1.0000 HPO4-- = ThH3PO4++++ + -llnl_gamma 5.5 + log_k +11.1197 + -delta_H 0 # Not possible to calculate enthalpy of reaction ThH3PO4+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Th++++ + 1.0000 HPO4-- = ThHPO4++ + -llnl_gamma 4.5 + log_k +10.6799 + -delta_H 0.1046 kJ/mol # Calculated enthalpy of reaction ThHPO4+2 +# Enthalpy of formation: -492.59 kcal/mol +1.0000 Th++++ + 1.0000 H2O = ThOH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -3.8871 + -delta_H 25.0275 kJ/mol # Calculated enthalpy of reaction ThOH+3 +# Enthalpy of formation: -1029.83 kJ/mol + -analytic 1.0495e+001 5.1532e-003 -8.6396e+002 -4.8420e+000 -9.2609e+004 +# -Range: 0-300 + +1.0000 Th++++ + 1.0000 SO4-- = ThSO4++ + -llnl_gamma 4.5 + log_k +5.3143 + -delta_H 16.3511 kJ/mol # Calculated enthalpy of reaction ThSO4+2 +# Enthalpy of formation: -397.292 kcal/mol + -analytic 1.9443e+002 7.5245e-002 -4.5010e+003 -7.9379e+001 -7.0291e+001 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Tl+ = Tl(CH3COO)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -10.0129 + -delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Tl(CH3COO)2- +# Enthalpy of formation: -230.62 kcal/mol + -analytic -1.8123e+002 -4.0616e-002 5.0741e+003 6.7216e+001 7.9229e+001 +# -Range: 0-300 + +1.0000 Tl+ + 1.0000 CH3COOH = TlCH3COO +1.0000 H+ + -llnl_gamma 3.0 + log_k -4.8672 + -delta_H 6.15048 kJ/mol # Calculated enthalpy of reaction TlCH3COO +# Enthalpy of formation: -113.35 kcal/mol + -analytic 9.2977e+000 -3.4368e-003 -2.1748e+003 -3.1454e+000 1.7273e+005 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Tm+++ = Tm(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.9844 + -delta_H -32.5934 kJ/mol # Calculated enthalpy of reaction Tm(CH3COO)2+ +# Enthalpy of formation: -408.49 kcal/mol + -analytic -2.8983e+001 2.0256e-003 -1.1525e+003 8.2163e+000 6.1820e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Tm+++ = Tm(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.3783 + -delta_H -54.8104 kJ/mol # Calculated enthalpy of reaction Tm(CH3COO)3 +# Enthalpy of formation: -529.9 kcal/mol + -analytic -2.8900e+001 4.9633e-003 -1.6574e+003 6.0186e+000 8.6624e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Tm+++ = Tm(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.1576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Tm+++ = Tm(HPO4)2- + -llnl_gamma 4.0 + log_k +10.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Tm+++ = Tm(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.0437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Tm+++ = Tm(SO4)2- + -llnl_gamma 4.0 + log_k +5.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Tm+++ + 1.0000 CH3COOH = TmCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1184 + -delta_H -16.3176 kJ/mol # Calculated enthalpy of reaction TmCH3COO+2 +# Enthalpy of formation: -288.5 kcal/mol + -analytic -1.6068e+001 1.2043e-003 -6.2777e+002 4.8318e+000 3.3363e+005 +# -Range: 0-300 + +1.0000 Tm+++ + 1.0000 HCO3- = TmCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.1125 + -delta_H 86.6004 kJ/mol # Calculated enthalpy of reaction TmCO3+ +# Enthalpy of formation: -312.7 kcal/mol + -analytic 2.3889e+002 5.4733e-002 -6.9382e+003 -9.4581e+001 -1.0833e+002 +# -Range: 0-300 + +1.0000 Tm+++ + 1.0000 Cl- = TmCl++ + -llnl_gamma 4.5 + log_k +0.2353 + -delta_H 13.1085 kJ/mol # Calculated enthalpy of reaction TmCl+2 +# Enthalpy of formation: -205.3 kcal/mol + -analytic 7.4795e+001 3.7655e-002 -1.5701e+003 -3.2531e+001 -2.4523e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Tm+++ = TmCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction TmCl2+ +# Enthalpy of formation: -244.6 kcal/mol + -analytic 2.0352e+002 7.9173e-002 -4.8574e+003 -8.5202e+001 -7.5855e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Tm+++ = TmCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 5.43502 kJ/mol # Calculated enthalpy of reaction TmCl3 +# Enthalpy of formation: -287 kcal/mol + -analytic 3.9793e+002 1.2777e-001 -1.0070e+004 -1.6272e+002 -1.5725e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Tm+++ = TmCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -20.3677 kJ/mol # Calculated enthalpy of reaction TmCl4- +# Enthalpy of formation: -333.1 kcal/mol + -analytic 4.3574e+002 1.2655e-001 -1.0713e+004 -1.7716e+002 -1.6730e+002 +# -Range: 0-300 + +1.0000 Tm+++ + 1.0000 F- = TmF++ + -llnl_gamma 4.5 + log_k +4.8085 + -delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction TmF+2 +# Enthalpy of formation: -243 kcal/mol + -analytic 9.7686e+001 4.1890e-002 -2.5909e+003 -3.9059e+001 -4.0457e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Tm+++ = TmF2+ + -llnl_gamma 4.0 + log_k +8.3709 + -delta_H 12.552 kJ/mol # Calculated enthalpy of reaction TmF2+ +# Enthalpy of formation: -325.8 kcal/mol + -analytic 2.2986e+002 8.4119e-002 -5.2144e+003 -9.2558e+001 -8.1433e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Tm+++ = TmF3 + -llnl_gamma 3.0 + log_k +10.9804 + -delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction TmF3 +# Enthalpy of formation: -412 kcal/mol + -analytic 4.2855e+002 1.3445e-001 -9.7045e+003 -1.7177e+002 -1.5156e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Tm+++ = TmF4- + -llnl_gamma 4.0 + log_k +13.1501 + -delta_H -60.668 kJ/mol # Calculated enthalpy of reaction TmF4- +# Enthalpy of formation: -503.6 kcal/mol + -analytic 4.6559e+002 1.3386e-001 -9.1790e+003 -1.8650e+002 -1.4337e+002 +# -Range: 0-300 + +1.0000 Tm+++ + 1.0000 HPO4-- + 1.0000 H+ = TmH2PO4++ + -llnl_gamma 4.5 + log_k +9.4484 + -delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction TmH2PO4+2 +# Enthalpy of formation: -482.2 kcal/mol + -analytic 1.0360e+002 6.3085e-002 6.0731e+002 -4.6456e+001 9.4456e+000 +# -Range: 0-300 + +1.0000 Tm+++ + 1.0000 HCO3- = TmHCO3++ + -llnl_gamma 4.5 + log_k +1.7724 + -delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction TmHCO3+2 +# Enthalpy of formation: -332.2 kcal/mol + -analytic 3.3102e+001 3.1010e-002 2.9880e+002 -1.6791e+001 4.6524e+000 +# -Range: 0-300 + +1.0000 Tm+++ + 1.0000 HPO4-- = TmHPO4+ + -llnl_gamma 4.0 + log_k +5.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction TmHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Tm+++ + 1.0000 NO3- = TmNO3++ + -llnl_gamma 4.5 + log_k +0.2148 + -delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction TmNO3+2 +# Enthalpy of formation: -226 kcal/mol + -analytic 1.1085e+001 2.4898e-002 2.5664e+003 -1.0861e+001 4.0043e+001 +# -Range: 0-300 + +1.0000 Tm+++ + 1.0000 H2O = TmO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -15.8972 + -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction TmO+ +# Enthalpy of formation: -211.6 kcal/mol + -analytic 1.7572e+002 2.8756e-002 -1.3096e+004 -6.3150e+001 -2.0441e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Tm+++ = TmO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -32.6741 + -delta_H 266.663 kJ/mol # Calculated enthalpy of reaction TmO2- +# Enthalpy of formation: -241.4 kcal/mol + -analytic 3.3118e+001 -5.2802e-003 -1.1318e+004 -8.4764e+000 -4.6998e+005 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Tm+++ = TmO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -24.1712 + -delta_H 211.853 kJ/mol # Calculated enthalpy of reaction TmO2H +# Enthalpy of formation: -254.5 kcal/mol + -analytic 3.1648e+002 4.4527e-002 -2.1821e+004 -1.1345e+002 -3.4059e+002 +# -Range: 0-300 + +1.0000 Tm+++ + 1.0000 H2O = TmOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.6876 + -delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction TmOH+2 +# Enthalpy of formation: -219 kcal/mol + -analytic 5.7572e+001 1.1162e-002 -5.6381e+003 -2.0074e+001 -8.7994e+001 +# -Range: 0-300 + +1.0000 Tm+++ + 1.0000 HPO4-- = TmPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k +0.4782 + -delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Tm+++ + 1.0000 SO4-- = TmSO4+ + -llnl_gamma 4.0 + log_k +3.5697 + -delta_H 19.9995 kJ/mol # Calculated enthalpy of reaction TmSO4+ +# Enthalpy of formation: -381.12 kcal/mol + -analytic 3.0441e+002 8.6070e-002 -8.9592e+003 -1.1979e+002 -1.3989e+002 +# -Range: 0-300 + +4.0000 HCO3- + 1.0000 U++++ = U(CO3)4---- +4.0000 H+ + -llnl_gamma 4.0 + log_k -6.2534 + -delta_H 0 # Not possible to calculate enthalpy of reaction U(CO3)4-4 +# Enthalpy of formation: -0 kcal/mol + +5.0000 HCO3- + 1.0000 U++++ = U(CO3)5-6 +5.0000 H+ + -llnl_gamma 4.0 + log_k -17.7169 + -delta_H 53.5172 kJ/mol # Calculated enthalpy of reaction U(CO3)5-6 +# Enthalpy of formation: -3987.35 kJ/mol + -analytic 6.3020e+002 1.9391e-001 -1.9238e+004 -2.5912e+002 -3.0038e+002 +# -Range: 0-300 + +2.0000 NO3- + 1.0000 U++++ = U(NO3)2++ + -llnl_gamma 4.5 + log_k +2.2610 + -delta_H 0 # Not possible to calculate enthalpy of reaction U(NO3)2+2 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 U++++ = U(OH)4 +4.0000 H+ + -llnl_gamma 3.0 + log_k -4.57 + -delta_H 78.7553 kJ/mol # Calculated enthalpy of reaction U(OH)4 +# Enthalpy of formation: -1655.8 kJ/mol + -analytic 2.6685e+002 9.8204e-002 -9.4428e+003 -1.0871e+002 -1.6045e+002 +# -Range: 0-200 + +2.0000 Thiocyanate- + 1.0000 U++++ = U(Thiocyanate)2++ + -llnl_gamma 4.5 + log_k +4.2600 + -delta_H 0 # Not possible to calculate enthalpy of reaction U(Thiocyanate)2+2 +# Enthalpy of formation: -456.4 kJ/mol + -analytic 6.2193e+000 2.7673e-002 2.4326e+003 -7.4158e+000 3.7957e+001 +# -Range: 0-300 + +2.0000 SO4-- + 1.0000 U++++ = U(SO4)2 + -llnl_gamma 3.0 + log_k +10.3507 + -delta_H 33.2232 kJ/mol # Calculated enthalpy of reaction U(SO4)2 +# Enthalpy of formation: -2377.18 kJ/mol + -analytic 4.9476e+002 1.7832e-001 -1.1901e+004 -2.0111e+002 -2.0227e+002 +# -Range: 0-200 + +1.0000 U++++ + 1.0000 Br- = UBr+++ + -llnl_gamma 5.0 + log_k +1.4240 + -delta_H 0 # Not possible to calculate enthalpy of reaction UBr+3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 U++++ + 1.0000 Cl- = UCl+++ + -llnl_gamma 5.0 + log_k +1.7073 + -delta_H -18.9993 kJ/mol # Calculated enthalpy of reaction UCl+3 +# Enthalpy of formation: -777.279 kJ/mol + -analytic 9.4418e+001 4.1718e-002 -7.0675e+002 -4.1532e+001 -1.1056e+001 +# -Range: 0-300 + +1.0000 U++++ + 1.0000 F- = UF+++ + -llnl_gamma 5.0 + log_k +9.2403 + -delta_H -5.6024 kJ/mol # Calculated enthalpy of reaction UF+3 +# Enthalpy of formation: -932.15 kJ/mol + -analytic 1.1828e+002 3.8097e-002 -2.2531e+003 -4.5594e+001 -3.5193e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 U++++ = UF2++ + -llnl_gamma 4.5 + log_k +16.1505 + -delta_H -3.5048 kJ/mol # Calculated enthalpy of reaction UF2+2 +# Enthalpy of formation: -1265.4 kJ/mol + -analytic 2.3537e+002 7.7064e-002 -4.8455e+003 -9.1296e+001 -7.5679e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 U++++ = UF3+ + -llnl_gamma 4.0 + log_k +21.4806 + -delta_H 0.4938 kJ/mol # Calculated enthalpy of reaction UF3+ +# Enthalpy of formation: -1596.75 kJ/mol + -analytic 3.5097e+002 1.1714e-001 -7.4569e+003 -1.3714e+002 -1.1646e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 U++++ = UF4 + -llnl_gamma 3.0 + log_k +25.4408 + -delta_H -4.2146 kJ/mol # Calculated enthalpy of reaction UF4 +# Enthalpy of formation: -1936.81 kJ/mol + -analytic 7.8549e+002 2.7922e-001 -1.6213e+004 -3.1881e+002 -2.7559e+002 +# -Range: 0-200 + +5.0000 F- + 1.0000 U++++ = UF5- + -llnl_gamma 4.0 + log_k +26.8110 + -delta_H 0 # Not possible to calculate enthalpy of reaction UF5- +# Enthalpy of formation: -0 kcal/mol + +6.0000 F- + 1.0000 U++++ = UF6-- + -llnl_gamma 4.0 + log_k +28.8412 + -delta_H 0 # Not possible to calculate enthalpy of reaction UF6-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 U++++ + 1.0000 I- = UI+++ + -llnl_gamma 5.0 + log_k +1.2151 + -delta_H 0 # Not possible to calculate enthalpy of reaction UI+3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 U++++ + 1.0000 NO3- = UNO3+++ + -llnl_gamma 5.0 + log_k +1.4506 + -delta_H 0 # Not possible to calculate enthalpy of reaction UNO3+3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HCO3- + 1.0000 UO2++ = UO2(CO3)2-- +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.7467 + -delta_H 47.9065 kJ/mol # Calculated enthalpy of reaction UO2(CO3)2-2 +# Enthalpy of formation: -2350.96 kJ/mol + -analytic 2.6569e+002 8.1552e-002 -9.0918e+003 -1.0638e+002 -1.4195e+002 +# -Range: 0-300 + +3.0000 HCO3- + 1.0000 UO2+ = UO2(CO3)3-5 +3.0000 H+ + -llnl_gamma 4.0 + log_k -23.6241 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(CO3)3-5 +# Enthalpy of formation: -0 kcal/mol + +3.0000 HCO3- + 1.0000 UO2++ = UO2(CO3)3---- +3.0000 H+ + -llnl_gamma 4.0 + log_k -9.4302 + -delta_H 4.9107 kJ/mol # Calculated enthalpy of reaction UO2(CO3)3-4 +# Enthalpy of formation: -3083.89 kJ/mol + -analytic 3.7918e+002 1.1789e-001 -1.0233e+004 -1.5738e+002 -1.5978e+002 +# -Range: 0-300 + +3.0000 H+ + 2.0000 HPO4-- + 1.0000 UO2++ = UO2(H2PO4)(H3PO4)+ + -llnl_gamma 4.0 + log_k +22.7537 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)(H3PO4)+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 2.0000 H+ + 1.0000 UO2++ = UO2(H2PO4)2 + -llnl_gamma 3.0 + log_k +21.7437 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 IO3- + 1.0000 UO2++ = UO2(IO3)2 + -llnl_gamma 3.0 + log_k +2.9969 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(IO3)2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 N3- + 1.0000 UO2++ = UO2(N3)2 + -llnl_gamma 3.0 + log_k +4.3301 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 N3- + 1.0000 UO2++ = UO2(N3)3- + -llnl_gamma 4.0 + log_k +5.7401 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 N3- + 1.0000 UO2++ = UO2(N3)4-- + -llnl_gamma 4.0 + log_k +4.9200 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)4-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 UO2++ = UO2(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -10.3146 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 UO2++ = UO2(OH)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -19.2218 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 UO2++ = UO2(OH)4-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -33.0291 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)4-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 Thiocyanate- + 1.0000 UO2++ = UO2(Thiocyanate)2 + -llnl_gamma 3.0 + log_k +1.2401 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)2 +# Enthalpy of formation: -857.3 kJ/mol + -analytic 9.4216e+001 3.2840e-002 -2.4849e+003 -3.8162e+001 -4.2231e+001 +# -Range: 0-200 + +3.0000 Thiocyanate- + 1.0000 UO2++ = UO2(Thiocyanate)3- + -llnl_gamma 4.0 + log_k +2.1001 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)3- +# Enthalpy of formation: -783.8 kJ/mol + -analytic 1.6622e+001 2.2714e-002 4.9707e+002 -9.2785e+000 7.7512e+000 +# -Range: 0-300 + +2.0000 SO3-- + 1.0000 UO2++ = UO2(SO3)2-- + -llnl_gamma 4.0 + log_k +7.9101 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(SO3)2-2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 UO2++ = UO2(SO4)2-- + -llnl_gamma 4.0 + log_k +3.9806 + -delta_H 35.6242 kJ/mol # Calculated enthalpy of reaction UO2(SO4)2-2 +# Enthalpy of formation: -2802.58 kJ/mol + -analytic 3.9907e+002 1.3536e-001 -1.0813e+004 -1.6130e+002 -1.6884e+002 +# -Range: 0-300 + +1.0000 UO2++ + 1.0000 Br- = UO2Br+ + -llnl_gamma 4.0 + log_k +0.1840 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2Br+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 UO2++ + 1.0000 BrO3- = UO2BrO3+ + -llnl_gamma 4.0 + log_k +0.5510 + -delta_H 0.46952 kJ/mol # Calculated enthalpy of reaction UO2BrO3+ +# Enthalpy of formation: -1085.6 kJ/mol + -analytic 8.2618e+001 2.6921e-002 -2.0144e+003 -3.3673e+001 -3.1457e+001 +# -Range: 0-300 + +1.0000 UO2++ + 1.0000 HCO3- = UO2CO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -0.6634 + -delta_H 19.7032 kJ/mol # Calculated enthalpy of reaction UO2CO3 +# Enthalpy of formation: -1689.23 kJ/mol + -analytic 7.3898e+001 2.8127e-002 -2.4347e+003 -3.0217e+001 -4.1371e+001 +# -Range: 0-200 + +1.0000 UO2++ + 1.0000 Cl- = UO2Cl+ + -llnl_gamma 4.0 + log_k +0.1572 + -delta_H 8.00167 kJ/mol # Calculated enthalpy of reaction UO2Cl+ +# Enthalpy of formation: -1178.08 kJ/mol + -analytic 9.8139e+001 3.8869e-002 -2.3178e+003 -4.1133e+001 -3.6196e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 UO2++ = UO2Cl2 + -llnl_gamma 3.0 + log_k -1.1253 + -delta_H 15.0013 kJ/mol # Calculated enthalpy of reaction UO2Cl2 +# Enthalpy of formation: -1338.16 kJ/mol + -analytic 3.4087e+001 1.3840e-002 -1.3664e+003 -1.4043e+001 -2.3216e+001 +# -Range: 0-200 + +1.0000 UO2++ + 1.0000 ClO3- = UO2ClO3+ + -llnl_gamma 4.0 + log_k +0.4919 + -delta_H -3.9266 kJ/mol # Calculated enthalpy of reaction UO2ClO3+ +# Enthalpy of formation: -1126.9 kJ/mol + -analytic 9.6263e+001 2.8926e-002 -2.3068e+003 -3.9057e+001 -3.6025e+001 +# -Range: 0-300 + +1.0000 UO2++ + 1.0000 F- = UO2F+ + -llnl_gamma 4.0 + log_k +5.0502 + -delta_H 1.6976 kJ/mol # Calculated enthalpy of reaction UO2F+ +# Enthalpy of formation: -1352.65 kJ/mol + -analytic 1.1476e+002 4.0682e-002 -2.4467e+003 -4.5914e+001 -3.8212e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 UO2++ = UO2F2 + -llnl_gamma 3.0 + log_k +8.5403 + -delta_H 2.0962 kJ/mol # Calculated enthalpy of reaction UO2F2 +# Enthalpy of formation: -1687.6 kJ/mol + -analytic 2.7673e+002 9.9190e-002 -5.8371e+003 -1.1242e+002 -9.9219e+001 +# -Range: 0-200 + +3.0000 F- + 1.0000 UO2++ = UO2F3- + -llnl_gamma 4.0 + log_k +10.7806 + -delta_H 2.3428 kJ/mol # Calculated enthalpy of reaction UO2F3- +# Enthalpy of formation: -2022.7 kJ/mol + -analytic 3.3383e+002 9.2160e-002 -8.7975e+003 -1.2972e+002 -1.3738e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 UO2++ = UO2F4-- + -llnl_gamma 4.0 + log_k +11.5407 + -delta_H 0.2814 kJ/mol # Calculated enthalpy of reaction UO2F4-2 +# Enthalpy of formation: -2360.11 kJ/mol + -analytic 4.4324e+002 1.3808e-001 -1.0705e+004 -1.7657e+002 -1.6718e+002 +# -Range: 0-300 + +1.0000 UO2++ + 1.0000 HPO4-- + 1.0000 H+ = UO2H2PO4+ + -llnl_gamma 4.0 + log_k +11.6719 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2H2PO4+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 H+ + 1.0000 UO2++ + 1.0000 HPO4-- = UO2H3PO4++ + -llnl_gamma 4.5 + log_k +11.3119 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2H3PO4+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 UO2++ + 1.0000 HPO4-- = UO2HPO4 + -llnl_gamma 3.0 + log_k +8.4398 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 UO2++ + 1.0000 IO3- = UO2IO3+ + -llnl_gamma 4.0 + log_k +1.7036 + -delta_H 11.4336 kJ/mol # Calculated enthalpy of reaction UO2IO3+ +# Enthalpy of formation: -1228.9 kJ/mol + -analytic 1.0428e+002 2.9620e-002 -3.2441e+003 -4.0618e+001 -5.0651e+001 +# -Range: 0-300 + +1.0000 UO2++ + 1.0000 N3- = UO2N3+ + -llnl_gamma 4.0 + log_k +2.5799 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2N3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 UO2++ + 1.0000 NO3- = UO2NO3+ + -llnl_gamma 4.0 + log_k +0.2805 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2NO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 UO2++ + 1.0000 H2O = UO2OH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -5.2073 + -delta_H 43.1813 kJ/mol # Calculated enthalpy of reaction UO2OH+ +# Enthalpy of formation: -1261.66 kJ/mol + -analytic 3.4387e+001 6.0811e-003 -3.3068e+003 -1.2252e+001 -5.1609e+001 +# -Range: 0-300 + +1.0000 UO2++ + 1.0000 HPO4-- = UO2PO4- +1.0000 H+ + -llnl_gamma 4.0 + log_k +2.0798 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2PO4- +# Enthalpy of formation: -0 kcal/mol + +#2.0000 SO3-- + 2.0000 H+ + 1.0000 UO2++ = UO2S2O3 +1.0000 H2O +1.0000 O2 +#S2O3-- + O2 + H2O = 2.0000 H+ + 2.0000 SO3-- log_k 40.2906 +S2O3-- + UO2++ = UO2S2O3 + -llnl_gamma 3.0 +# log_k -38.0666 + log_k 2.224 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2S2O3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 UO2++ + 1.0000 Thiocyanate- = UO2Thiocyanate+ + -llnl_gamma 4.0 + log_k +1.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2Thiocyanate+ +# Enthalpy of formation: -939.38 kJ/mol + -analytic 4.7033e+000 1.2562e-002 4.9095e+002 -3.5097e+000 7.6593e+000 +# -Range: 0-300 + +1.0000 UO2++ + 1.0000 SO3-- = UO2SO3 + -llnl_gamma 3.0 + log_k +6.7532 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2SO3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 UO2++ + 1.0000 SO4-- = UO2SO4 + -llnl_gamma 3.0 + log_k +3.0703 + -delta_H 19.7626 kJ/mol # Calculated enthalpy of reaction UO2SO4 +# Enthalpy of formation: -1908.84 kJ/mol + -analytic 1.9514e+002 7.0951e-002 -4.9949e+003 -7.9394e+001 -8.4888e+001 +# -Range: 0-200 + +1.0000 U++++ + 1.0000 H2O = UOH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k -0.5472 + -delta_H 46.9183 kJ/mol # Calculated enthalpy of reaction UOH+3 +# Enthalpy of formation: -830.12 kJ/mol + -analytic 4.0793e+001 1.3563e-003 -3.8441e+003 -1.1659e+001 -5.9996e+001 +# -Range: 0-300 + +1.0000 U++++ + 1.0000 Thiocyanate- = UThiocyanate+++ + -llnl_gamma 5.0 + log_k +2.9700 + -delta_H 0 # Not possible to calculate enthalpy of reaction UThiocyanate+3 +# Enthalpy of formation: -541.8 kJ/mol + -analytic 4.0286e-001 1.5909e-002 2.3026e+003 -3.9973e+000 3.5929e+001 +# -Range: 0-300 + +1.0000 U++++ + 1.0000 SO4-- = USO4++ + -llnl_gamma 4.5 + log_k +6.5003 + -delta_H 8.2616 kJ/mol # Calculated enthalpy of reaction USO4+2 +# Enthalpy of formation: -1492.54 kJ/mol + -analytic 1.9418e+002 7.5458e-002 -4.0646e+003 -7.9416e+001 -6.3482e+001 +# -Range: 0-300 + +2.0000 H2O + 1.0000 V+++ = V(OH)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -5.9193 + -delta_H 0 # Not possible to calculate enthalpy of reaction V(OH)2+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 V+++ + 2.0000 H2O = V2(OH)2++++ +2.0000 H+ + -llnl_gamma 5.5 + log_k -3.8 + -delta_H 0 # Not possible to calculate enthalpy of reaction V2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 VO2+ = VO(OH)3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -3.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO(OH)3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 VO2+ = VO2(HPO4)2--- + -llnl_gamma 4.0 + log_k +8.6000 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2(HPO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 VO2+ = VO2(OH)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2(OH)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 VO2+ + 1.0000 F- = VO2F + -llnl_gamma 3.0 + log_k +3.3500 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2F +# Enthalpy of formation: -0 kcal/mol + +2.0000 F- + 1.0000 VO2+ = VO2F2- + -llnl_gamma 4.0 + log_k +5.8100 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2F2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 VO2+ + 1.0000 HPO4-- + 1.0000 H+ = VO2H2PO4 + -llnl_gamma 3.0 + log_k +1.6800 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2H2PO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 VO2+ + 1.0000 HPO4-- = VO2HPO4- + -llnl_gamma 4.0 + log_k +5.8300 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2HPO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 VO2+ + 1.0000 SO4-- = VO2SO4- + -llnl_gamma 4.0 + log_k +1.5800 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2SO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 VO4--- + 1.0000 H+ = VO3OH-- + -llnl_gamma 4.0 + log_k +14.2600 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO3OH-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 VO++ + 1.0000 F- = VOF+ + -llnl_gamma 4.0 + log_k +4.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction VOF+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 F- + 1.0000 VO++ = VOF2 + -llnl_gamma 3.0 + log_k +6.7800 + -delta_H 0 # Not possible to calculate enthalpy of reaction VOF2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 V+++ + 1.0000 H2O = VOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.26 + -delta_H 0 # Not possible to calculate enthalpy of reaction VOH+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 VO++ + 1.0000 H2O = VOOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -5.67 + -delta_H 0 # Not possible to calculate enthalpy of reaction VOOH+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 VO++ + 1.0000 SO4-- = VOSO4 + -llnl_gamma 3.0 + log_k +2.4800 + -delta_H 0 # Not possible to calculate enthalpy of reaction VOSO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 V+++ + 1.0000 SO4-- = VSO4+ + -llnl_gamma 4.0 + log_k +3.3300 + -delta_H 0 # Not possible to calculate enthalpy of reaction VSO4+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Y+++ = Y(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -4.9844 + -delta_H -34.8109 kJ/mol # Calculated enthalpy of reaction Y(CH3COO)2+ +# Enthalpy of formation: -411.42 kcal/mol + -analytic -3.3011e+001 6.1979e-004 -7.7468e+002 9.6380e+000 5.8814e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Y+++ = Y(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.3783 + -delta_H -58.4505 kJ/mol # Calculated enthalpy of reaction Y(CH3COO)3 +# Enthalpy of formation: -533.17 kcal/mol + -analytic -3.0086e+001 4.0213e-003 -1.1444e+003 6.1794e+000 8.0827e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Y+++ = Y(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.3576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Y+++ = Y(HPO4)2- + -llnl_gamma 4.0 + log_k +9.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 H2O + 1.0000 Y+++ = Y(OH)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -16.3902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)2+ +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Y+++ = Y(OH)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -25.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)3 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 Y+++ = Y(OH)4- +4.0000 H+ + -llnl_gamma 4.0 + log_k -36.4803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)4- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Y+++ = Y(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -3.2437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Y+++ = Y(SO4)2- + -llnl_gamma 4.0 + log_k +4.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 Y+++ + 2.0000 H2O = Y2(OH)2++++ +2.0000 H+ + -llnl_gamma 5.5 + log_k -14.1902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 CH3COOH = YCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1184 + -delta_H -17.2799 kJ/mol # Calculated enthalpy of reaction YCH3COO+2 +# Enthalpy of formation: -291.13 kcal/mol + -analytic -1.2080e+001 1.2015e-003 -8.4186e+002 3.4522e+000 3.4647e+005 +# -Range: 0-300 + +1.0000 Y+++ + 1.0000 HCO3- = YCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.2788 + -delta_H 0 # Not possible to calculate enthalpy of reaction YCO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 Cl- = YCl++ + -llnl_gamma 4.5 + log_k +0.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YCl+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 F- = YF++ + -llnl_gamma 4.5 + log_k +4.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YF+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 F- + 1.0000 Y+++ = YF2+ + -llnl_gamma 4.0 + log_k +7.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YF2+ +# Enthalpy of formation: -0 kcal/mol + +3.0000 F- + 1.0000 Y+++ = YF3 + -llnl_gamma 3.0 + log_k +11.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YF3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 HPO4-- + 1.0000 H+ = YH2PO4++ + -llnl_gamma 4.5 + log_k +9.6054 + -delta_H 0 # Not possible to calculate enthalpy of reaction YH2PO4+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 HCO3- = YHCO3++ + -llnl_gamma 4.5 + log_k +2.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YHCO3+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 HPO4-- = YHPO4+ + -llnl_gamma 4.0 + log_k +5.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 NO3- = YNO3++ + -llnl_gamma 4.5 + log_k +0.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YNO3+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 H2O = YOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.6951 + -delta_H 0 # Not possible to calculate enthalpy of reaction YOH+2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 HPO4-- = YPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k +0.2782 + -delta_H 0 # Not possible to calculate enthalpy of reaction YPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Y+++ + 1.0000 SO4-- = YSO4+ + -llnl_gamma 4.0 + log_k +3.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YSO4+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 CH3COOH + 1.0000 Yb+++ = Yb(CH3COO)2+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -5.131 + -delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Yb(CH3COO)2+ +# Enthalpy of formation: -399.75 kcal/mol + -analytic -3.4286e+001 9.4069e-004 -6.5120e+002 1.0071e+001 5.4773e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Yb+++ = Yb(CH3COO)3 +3.0000 H+ + -llnl_gamma 3.0 + log_k -8.5688 + -delta_H -51.4214 kJ/mol # Calculated enthalpy of reaction Yb(CH3COO)3 +# Enthalpy of formation: -520.89 kcal/mol + -analytic -6.2211e+001 -6.1589e-004 5.9577e+002 1.7954e+001 6.6116e+005 +# -Range: 0-300 + +2.0000 HCO3- + 1.0000 Yb+++ = Yb(CO3)2- +2.0000 H+ + -llnl_gamma 4.0 + log_k -7.0576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Yb+++ = Yb(HPO4)2- + -llnl_gamma 4.0 + log_k +10.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +# Redundant with YbO2- +#4.0000 H2O + 1.0000 Yb+++ = Yb(OH)4- +4.0000 H+ +# -llnl_gamma 4.0 +# log_k -32.6803 +# -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)4- +## Enthalpy of formation: -0 kcal/mol + +2.0000 HPO4-- + 1.0000 Yb+++ = Yb(PO4)2--- +2.0000 H+ + -llnl_gamma 4.0 + log_k -2.7437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Yb+++ = Yb(SO4)2- + -llnl_gamma 4.0 + log_k +5.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(SO4)2- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Yb+++ + 1.0000 CH3COOH = YbCH3COO++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -2.199 + -delta_H -15.2298 kJ/mol # Calculated enthalpy of reaction YbCH3COO+2 +# Enthalpy of formation: -280.04 kcal/mol + -analytic -8.5003e+000 2.2459e-003 -9.6434e+002 2.0630e+000 3.3550e+005 +# -Range: 0-300 + +1.0000 Yb+++ + 1.0000 HCO3- = YbCO3+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -2.0392 + -delta_H 82.8348 kJ/mol # Calculated enthalpy of reaction YbCO3+ +# Enthalpy of formation: -305.4 kcal/mol + -analytic 2.3533e+002 5.4436e-002 -6.7871e+003 -9.3280e+001 -1.0598e+002 +# -Range: 0-300 + +1.0000 Yb+++ + 1.0000 Cl- = YbCl++ + -llnl_gamma 4.5 + log_k +0.1620 + -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction YbCl+2 +# Enthalpy of formation: -196.9 kcal/mol + -analytic 8.0452e+001 3.8343e-002 -1.8176e+003 -3.4594e+001 -2.8386e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Yb+++ = YbCl2+ + -llnl_gamma 4.0 + log_k -0.2624 + -delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction YbCl2+ +# Enthalpy of formation: -236 kcal/mol + -analytic 2.1708e+002 8.0550e-002 -5.4744e+003 -9.0101e+001 -8.5487e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Yb+++ = YbCl3 + -llnl_gamma 3.0 + log_k -0.7601 + -delta_H 8.36382 kJ/mol # Calculated enthalpy of reaction YbCl3 +# Enthalpy of formation: -278.1 kcal/mol + -analytic 4.0887e+002 1.2992e-001 -1.0578e+004 -1.6684e+002 -1.6518e+002 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Yb+++ = YbCl4- + -llnl_gamma 4.0 + log_k -1.1845 + -delta_H -15.7653 kJ/mol # Calculated enthalpy of reaction YbCl4- +# Enthalpy of formation: -323.8 kcal/mol + -analytic 4.7560e+002 1.3032e-001 -1.2452e+004 -1.9149e+002 -1.9444e+002 +# -Range: 0-300 + +1.0000 Yb+++ + 1.0000 F- = YbF++ + -llnl_gamma 4.5 + log_k +4.8085 + -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction YbF+2 +# Enthalpy of formation: -234.9 kcal/mol + -analytic 1.0291e+002 4.2493e-002 -2.7637e+003 -4.1008e+001 -4.3156e+001 +# -Range: 0-300 + +2.0000 F- + 1.0000 Yb+++ = YbF2+ + -llnl_gamma 4.0 + log_k +8.3709 + -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction YbF2+ +# Enthalpy of formation: -317.7 kcal/mol + -analytic 2.4281e+002 8.5385e-002 -5.6900e+003 -9.7299e+001 -8.8859e+001 +# -Range: 0-300 + +3.0000 F- + 1.0000 Yb+++ = YbF3 + -llnl_gamma 3.0 + log_k +11.0537 + -delta_H -13.1796 kJ/mol # Calculated enthalpy of reaction YbF3 +# Enthalpy of formation: -403.9 kcal/mol + -analytic 4.5227e+002 1.3659e-001 -1.0595e+004 -1.8038e+002 -1.6546e+002 +# -Range: 0-300 + +4.0000 F- + 1.0000 Yb+++ = YbF4- + -llnl_gamma 4.0 + log_k +13.2234 + -delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction YbF4- +# Enthalpy of formation: -495.3 kcal/mol + -analytic 5.0369e+002 1.3726e-001 -1.0671e+004 -2.0026e+002 -1.6666e+002 +# -Range: 0-300 + +1.0000 Yb+++ + 1.0000 HPO4-- + 1.0000 H+ = YbH2PO4++ + -llnl_gamma 4.5 + log_k +9.5217 + -delta_H -20.0204 kJ/mol # Calculated enthalpy of reaction YbH2PO4+2 +# Enthalpy of formation: -473.9 kcal/mol + -analytic 1.0919e+002 6.3749e-002 3.8909e+002 -4.8469e+001 6.0389e+000 +# -Range: 0-300 + +1.0000 Yb+++ + 1.0000 HCO3- = YbHCO3++ + -llnl_gamma 4.5 + log_k +1.8398 + -delta_H 5.43083 kJ/mol # Calculated enthalpy of reaction YbHCO3+2 +# Enthalpy of formation: -323.9 kcal/mol + -analytic 3.9175e+001 3.1796e-002 6.9728e+001 -1.9002e+001 1.0762e+000 +# -Range: 0-300 + +1.0000 Yb+++ + 1.0000 HPO4-- = YbHPO4+ + -llnl_gamma 4.0 + log_k +6.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YbHPO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Yb+++ + 1.0000 NO3- = YbNO3++ + -llnl_gamma 4.5 + log_k +0.2148 + -delta_H -32.9323 kJ/mol # Calculated enthalpy of reaction YbNO3+2 +# Enthalpy of formation: -217.6 kcal/mol + -analytic 1.7237e+001 2.5684e-002 2.2806e+003 -1.3055e+001 3.5581e+001 +# -Range: 0-300 + +1.0000 Yb+++ + 1.0000 H2O = YbO+ +2.0000 H+ + -llnl_gamma 4.0 + log_k -15.7506 + -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction YbO+ +# Enthalpy of formation: -203.4 kcal/mol + -analytic 1.7675e+002 2.9078e-002 -1.3106e+004 -6.3534e+001 -2.0456e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Yb+++ = YbO2- +4.0000 H+ + -llnl_gamma 4.0 + log_k -32.6741 + -delta_H 267.918 kJ/mol # Calculated enthalpy of reaction YbO2- +# Enthalpy of formation: -232.9 kcal/mol + -analytic 1.5529e+002 1.0053e-002 -1.8749e+004 -5.1764e+001 -2.9260e+002 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Yb+++ = YbO2H +3.0000 H+ + -llnl_gamma 3.0 + log_k -23.878 + -delta_H 211.016 kJ/mol # Calculated enthalpy of reaction YbO2H +# Enthalpy of formation: -246.5 kcal/mol + -analytic 3.2148e+002 4.4821e-002 -2.1971e+004 -1.1519e+002 -3.4293e+002 +# -Range: 0-300 + +1.0000 Yb+++ + 1.0000 H2O = YbOH++ +1.0000 H+ + -llnl_gamma 4.5 + log_k -7.6143 + -delta_H 74.9647 kJ/mol # Calculated enthalpy of reaction YbOH+2 +# Enthalpy of formation: -210.7 kcal/mol + -analytic 5.8142e+001 1.1402e-002 -5.6488e+003 -2.0289e+001 -8.8160e+001 +# -Range: 0-300 + +1.0000 Yb+++ + 1.0000 HPO4-- = YbPO4 +1.0000 H+ + -llnl_gamma 3.0 + log_k +0.5782 + -delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Yb+++ + 1.0000 SO4-- = YbSO4+ + -llnl_gamma 4.0 + log_k +3.5697 + -delta_H 1424.65 kJ/mol # Calculated enthalpy of reaction YbSO4+ +# Enthalpy of formation: -37.2 kcal/mol + -analytic 3.0675e+002 8.6527e-002 -9.0298e+003 -1.2069e+002 -1.4099e+002 +# -Range: 0-300 + +2.0000 CH3COOH + 1.0000 Zn++ = Zn(CH3COO)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -6.062 + -delta_H -11.0458 kJ/mol # Calculated enthalpy of reaction Zn(CH3COO)2 +# Enthalpy of formation: -271.5 kcal/mol + -analytic -2.2038e+001 2.6133e-003 -2.7652e+003 6.8501e+000 6.7086e+005 +# -Range: 0-300 + +3.0000 CH3COOH + 1.0000 Zn++ = Zn(CH3COO)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -10.0715 + -delta_H 25.355 kJ/mol # Calculated enthalpy of reaction Zn(CH3COO)3- +# Enthalpy of formation: -378.9 kcal/mol + -analytic 3.5104e+001 -6.1568e-003 -1.3379e+004 -8.7697e+000 2.0670e+006 +# -Range: 0-300 + +4.0000 Cyanide- + 1.0000 Zn++ = Zn(Cyanide)4-- + -llnl_gamma 4.0 + log_k +16.7040 + -delta_H -107.305 kJ/mol # Calculated enthalpy of reaction Zn(Cyanide)4-2 +# Enthalpy of formation: 341.806 kJ/mol + -analytic 3.6586e+002 1.2655e-001 -2.9546e+003 -1.5232e+002 -4.6213e+001 +# -Range: 0-300 + +2.0000 N3- + 1.0000 Zn++ = Zn(N3)2 + -llnl_gamma 3.0 + log_k +1.1954 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(N3)2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 NH3 = Zn(NH3)++ + -llnl_gamma 4.5 + log_k +2.0527 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 NH3 + 1.0000 Zn++ = Zn(NH3)2++ + -llnl_gamma 4.5 + log_k +4.2590 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)2+2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 NH3 + 1.0000 Zn++ = Zn(NH3)3++ + -llnl_gamma 4.5 + log_k +6.4653 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)3+2 +# Enthalpy of formation: -0 kcal/mol + +4.0000 NH3 + 1.0000 Zn++ = Zn(NH3)4++ + -llnl_gamma 4.5 + log_k +8.3738 + -delta_H -54.9027 kJ/mol # Calculated enthalpy of reaction Zn(NH3)4+2 +# Enthalpy of formation: -533.636 kJ/mol + -analytic 1.5851e+002 -6.3376e-003 -4.6783e+003 -5.3560e+001 -7.3047e+001 +# -Range: 0-300 + +2.0000 H2O + 1.0000 Zn++ = Zn(OH)2 +2.0000 H+ + -llnl_gamma 3.0 + log_k -17.3282 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Zn++ = Zn(OH)3- +3.0000 H+ + -llnl_gamma 4.0 + log_k -28.8369 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 Zn++ = Zn(OH)4-- +4.0000 H+ + -llnl_gamma 4.0 + log_k -41.6052 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)4-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 H2O + 1.0000 Cl- = Zn(OH)Cl +1.0000 H+ + -llnl_gamma 3.0 + log_k -7.5417 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)Cl +# Enthalpy of formation: -0 kcal/mol + +2.0000 Thiocyanate- + 1.0000 Zn++ = Zn(Thiocyanate)2 + -llnl_gamma 3.0 + log_k +0.8800 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)2 +# Enthalpy of formation: -0 kcal/mol + +4.0000 Thiocyanate- + 1.0000 Zn++ = Zn(Thiocyanate)4-- + -llnl_gamma 4.0 + log_k +1.2479 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)4-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 Br- = ZnBr+ + -llnl_gamma 4.0 + log_k -0.6365 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 Br- + 1.0000 Zn++ = ZnBr2 + -llnl_gamma 3.0 + log_k -1.0492 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 Br- + 1.0000 Zn++ = ZnBr3- + -llnl_gamma 4.0 + log_k -1.8474 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr3- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 CH3COOH = ZnCH3COO+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -3.1519 + -delta_H -9.87424 kJ/mol # Calculated enthalpy of reaction ZnCH3COO+ +# Enthalpy of formation: -155.12 kcal/mol + -analytic -7.9367e+000 2.8564e-003 -1.4514e+003 2.5010e+000 2.3343e+005 +# -Range: 0-300 + +1.0000 Zn++ + 1.0000 HCO3- = ZnCO3 +1.0000 H+ + -llnl_gamma 3.0 + log_k -6.4288 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 Cl- = ZnCl+ + -llnl_gamma 4.0 + log_k +0.1986 + -delta_H 43.317 kJ/mol # Calculated enthalpy of reaction ZnCl+ +# Enthalpy of formation: -66.24 kcal/mol + -analytic 1.1235e+002 4.4461e-002 -4.1662e+003 -4.5023e+001 -6.5042e+001 +# -Range: 0-300 + +2.0000 Cl- + 1.0000 Zn++ = ZnCl2 + -llnl_gamma 3.0 + log_k +0.2507 + -delta_H 31.1541 kJ/mol # Calculated enthalpy of reaction ZnCl2 +# Enthalpy of formation: -109.08 kcal/mol + -analytic 1.7824e+002 7.5733e-002 -4.6251e+003 -7.4770e+001 -7.2224e+001 +# -Range: 0-300 + +3.0000 Cl- + 1.0000 Zn++ = ZnCl3- + -llnl_gamma 4.0 + log_k -0.0198 + -delta_H 22.5894 kJ/mol # Calculated enthalpy of reaction ZnCl3- +# Enthalpy of formation: -151.06 kcal/mol + -analytic 1.3889e+002 7.4712e-002 -2.1527e+003 -6.2200e+001 -3.3633e+001 +# -Range: 0-300 + +4.0000 Cl- + 1.0000 Zn++ = ZnCl4-- + -llnl_gamma 4.0 + log_k +0.8605 + -delta_H 4.98733 kJ/mol # Calculated enthalpy of reaction ZnCl4-2 +# Enthalpy of formation: -195.2 kcal/mol + -analytic 8.4294e+001 7.0021e-002 3.9150e+002 -4.2664e+001 6.0834e+000 +# -Range: 0-300 + +1.0000 Zn++ + 1.0000 ClO4- = ZnClO4+ + -llnl_gamma 4.0 + log_k +1.2768 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnClO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 F- = ZnF+ + -llnl_gamma 4.0 + log_k +1.1500 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnF+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 HPO4-- + 1.0000 H+ = ZnH2PO4+ + -llnl_gamma 4.0 + log_k +0.4300 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnH2PO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 HCO3- = ZnHCO3+ + -llnl_gamma 4.0 + log_k +1.4200 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnHCO3+ +# Enthalpy of formation: -0 kcal/mol + -analytic 5.1115e+002 1.2911e-001 -1.5292e+004 -2.0083e+002 -2.2721e+002 +# -Range: 25-300 + +1.0000 Zn++ + 1.0000 HPO4-- = ZnHPO4 + -llnl_gamma 3.0 + log_k +3.2600 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnHPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 I- = ZnI+ + -llnl_gamma 4.0 + log_k -3.0134 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI+ +# Enthalpy of formation: -0 kcal/mol + +2.0000 I- + 1.0000 Zn++ = ZnI2 + -llnl_gamma 3.0 + log_k -1.8437 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 I- + 1.0000 Zn++ = ZnI3- + -llnl_gamma 4.0 + log_k -2.0054 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI3- +# Enthalpy of formation: -0 kcal/mol + +4.0000 I- + 1.0000 Zn++ = ZnI4-- + -llnl_gamma 4.0 + log_k -2.6052 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI4-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 N3- = ZnN3+ + -llnl_gamma 4.0 + log_k +0.4420 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnN3+ +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 H2O = ZnOH+ +1.0000 H+ + -llnl_gamma 4.0 + log_k -8.96 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnOH+ +# Enthalpy of formation: -0 kcal/mol + -analytic -7.8600e-001 -2.9499e-004 -2.8673e+003 6.1892e-001 -4.2576e+001 +# -Range: 25-300 + +1.0000 Zn++ + 1.0000 HPO4-- = ZnPO4- +1.0000 H+ + -llnl_gamma 4.0 + log_k -4.3018 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnPO4- +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zn++ + 1.0000 SO4-- = ZnSO4 + -llnl_gamma 3.0 + log_k +2.3062 + -delta_H 15.277 kJ/mol # Calculated enthalpy of reaction ZnSO4 +# Enthalpy of formation: -1047.71 kJ/mol + -analytic 1.3640e+002 5.1256e-002 -3.4422e+003 -5.5695e+001 -5.8501e+001 +# -Range: 0-200 + +1.0000 Zn++ + 1.0000 SeO4-- = ZnSeO4 + -llnl_gamma 3.0 + log_k +2.1900 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnSeO4 +# Enthalpy of formation: -0 kcal/mol + +3.0000 H2O + 1.0000 Zr++++ = Zr(OH)3+ +3.0000 H+ + -llnl_gamma 4.0 + log_k -0.6693 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)3+ +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 1.0000 Zr++++ = Zr(OH)4 +4.0000 H+ + -llnl_gamma 3.0 + log_k -1.4666 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)4 +# Enthalpy of formation: -0 kcal/mol + +5.0000 H2O + 1.0000 Zr++++ = Zr(OH)5- +5.0000 H+ + -llnl_gamma 4.0 + log_k -15.9754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)5- +# Enthalpy of formation: -0 kcal/mol + +2.0000 SO4-- + 1.0000 Zr++++ = Zr(SO4)2 + -llnl_gamma 3.0 + log_k +6.2965 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 SO4-- + 1.0000 Zr++++ = Zr(SO4)3-- + -llnl_gamma 4.0 + log_k +7.3007 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)3-2 +# Enthalpy of formation: -0 kcal/mol + +4.0000 H2O + 3.0000 Zr++++ = Zr3(OH)4+8 +4.0000 H+ + -llnl_gamma 6.0 + log_k -0.5803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr3(OH)4+8 +# Enthalpy of formation: -0 kcal/mol + +8.0000 H2O + 4.0000 Zr++++ = Zr4(OH)8+8 +8.0000 H+ + -llnl_gamma 6.0 + log_k -5.9606 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr4(OH)8+8 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zr++++ + 1.0000 F- = ZrF+++ + -llnl_gamma 5.0 + log_k +8.5835 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF+3 +# Enthalpy of formation: -0 kcal/mol + +2.0000 F- + 1.0000 Zr++++ = ZrF2++ + -llnl_gamma 4.5 + log_k +15.7377 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF2+2 +# Enthalpy of formation: -0 kcal/mol + +3.0000 F- + 1.0000 Zr++++ = ZrF3+ + -llnl_gamma 4.0 + log_k +21.2792 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF3+ +# Enthalpy of formation: -0 kcal/mol + +4.0000 F- + 1.0000 Zr++++ = ZrF4 + -llnl_gamma 3.0 + log_k +25.9411 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4 +# Enthalpy of formation: -0 kcal/mol + +5.0000 F- + 1.0000 Zr++++ = ZrF5- + -llnl_gamma 4.0 + log_k +30.3098 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF5- +# Enthalpy of formation: -0 kcal/mol + +6.0000 F- + 1.0000 Zr++++ = ZrF6-- + -llnl_gamma 4.0 + log_k +34.0188 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF6-2 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zr++++ + 1.0000 H2O = ZrOH+++ +1.0000 H+ + -llnl_gamma 5.0 + log_k +0.0457 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrOH+3 +# Enthalpy of formation: -0 kcal/mol + +1.0000 Zr++++ + 1.0000 SO4-- = ZrSO4++ + -llnl_gamma 4.5 + log_k +3.6064 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrSO4+2 +# Enthalpy of formation: -0 kcal/mol + +2.0000 H+ + 1.0000 O_phthalate-2 = H2O_phthalate + -llnl_gamma 3.0 + log_k +8.3580 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2O_phthalate +# Enthalpy of formation: -0 kcal/mol + + +###################### + +#Start of organic species added Feb. 4, 2011 + +####################### + +# 1-Butanamine, C4H9NH2 + + 2.0000 C2H5NH2 = C4H9NH2 + 1.0000 NH3 + -llnl_gamma 3.0 + log_k +7.0171 + -delta_h +36.110 kcal/mol + -analytic 2.6628e+000 1.4357e-003 1.7062e+003 -7.5117e-001 5.7612e+003 +# -Range: 0-300 + +# 1-Butanol, C4H9OH + + 2.0000 C2H5OH = C4H9OH + 1.0000 H2O + -llnl_gamma 3.0 + log_k +6.5001 + -delta_h +80.320 kcal/mol + -analytic -2.4958e+000 -1.9919e-003 2.3794e+003 6.5075e-001 3.7130e+001 +# -Range: 0-300 + +# 1-Butene, C4H8 + + 2.0000 C2H4 = C4H8 + -llnl_gamma 3.0 + log_k +13.6266 + -delta_h +5.635 kcal/mol + -analytic -6.9511e+000 -5.1950e-003 5.3537e+003 2.0720e+000 -8.5186e+004 +# -Range: 0-300 + +# 1-Butyne, C4H6 + + 2.0000 C2H2 + 1.0000 H2O = C4H6 + 0.5000 O2 + -llnl_gamma 3.0 + log_k -422.3711 + -delta_h -33.4 kcal/mol + -analytic 8.0147e+000 -1.9434e-003 -9.6752e+002 -3.5459e+000 8.7444e+004 +# -Range: 0-300 + +# 1-Heptanamine, C7H15NH2 + + 3.5000 C2H5NH2 = C7H15NH2 + 2.5000 NH3 + -llnl_gamma 3.0 + log_k +15.4646 + -delta_h +51.990 kcal/mol + -analytic 8.1328e+000 2.9346e-003 3.6672e+003 -2.3594e+000 5.7222e+001 +# -Range: 0-300 + +# 1-Heptanol, C7H15OH + + 3.5000 C2H5OH = C7H15OH + 2.5000 H2O + -llnl_gamma 3.0 + log_k +16.1733 + -delta_h +97.270 kcal/mol + -analytic 1.1253e+000 -1.4421e-003 5.3337e+003 -9.7252e-001 8.3227e+001 +# -Range: 0-300 + +# 1-Heptene, C7H14 + + 3.5000 C2H4 = C7H14 + -llnl_gamma 3.0 + log_k +30.5114 + -delta_h +22.670 kcal/mol + -analytic -1.1457e+001 -1.3165e-002 1.1832e+004 3.2374e+000 -1.6063e+005 +# -Range: 0-300 + +# 1-Heptyne, C7H12 + + 3.5000 C2H2 + 2.5000 H2O = C7H12 + 1.2500 O2 + -llnl_gamma 3.0 + log_k -748.8076 + -delta_h -16.98 kcal/mol + -analytic 6.8635e+000 -6.7966e-003 -3.7961e+003 -4.0767e+000 1.8009e+005 +# -Range: 0-300 + +# 1-Hexanamine, C6H13NH2 + + 3.0000 C2H5NH2 = C6H13NH2 + 2.0000 NH3 + -llnl_gamma 3.0 + log_k +12.3189 + -delta_h +46.320 kcal/mol + -analytic 2.7655e+000 2.2270e-003 3.0793e+003 -5.7977e-001 4.8049e+001 +# -Range: 0-300 + +# 1-Hexanol, C6H13OH + + 3.0000 C2H5OH = C6H13OH + 2.0000 H2O + -llnl_gamma 3.0 + log_k +13.8358 + -delta_h +92.690 kcal/mol + -analytic 1.2093e+001 -8.5858e-004 4.0578e+003 -4.6909e+000 6.3315e+001 +# -Range: 0-300 + +# 1-Hexene, C6H12 + + 3.0000 C2H4 = C6H12 + -llnl_gamma 3.0 + log_k +24.9076 + -delta_h +17.025 kcal/mol + -analytic -1.8354e+001 -1.1761e-002 1.0127e+004 5.8975e+000 -1.5953e+005 +# -Range: 0-300 + +# 1-Hexyne, C6H10 + + 3.0000 C2H2 + 2.0000 H2O = C6H10 + 1.0000 O2 + -llnl_gamma 3.0 + log_k -639.9392 + -delta_h -22.34 kcal/mol + -analytic 2.6448e+001 -2.4295e-003 -3.8892e+003 -1.0837e+001 2.0944e+005 +# -Range: 0-300 + +# 1-Octanamine, C8H17NH2 + + 4.0000 C2H5NH2 = C8H17NH2 + 3.0000 NH3 + -llnl_gamma 3.0 + log_k +18.6103 + -delta_h +57.660 kcal/mol + -analytic 9.9090e+000 3.5563e-003 4.4097e+003 -2.8869e+000 6.8807e+001 +# -Range: 0-300 + +# 1-Octanol, C8H12OH +# + 4.0000 C2H5OH = C8H12OH + 3.0000 H2O +# does not balance +# -llnl_gamma 3.0 +# log_k +19.7862 +# -delta_h +103.060 kcal/mol +# -analytic -1.0628e+001 -4.8545e-003 7.2441e+003 3.0590e+000 1.1304e+002 +# -Range: 0-300 + +# 1-Octene, C8H16 + + 4.0000 C2H4 = C8H16 + -llnl_gamma 3.0 + log_k +35.9760 + -delta_h +28.120 kcal/mol + -analytic -3.3408e+001 -1.8810e-002 1.5052e+004 1.1026e+001 -2.4723e+005 +# -Range: 0-300 + +# 1-Octyne, C8H14 + + 4.0000 C2H2 + 3.0000 H2O = C8H14 + 1.5000 O2 + -llnl_gamma 3.0 + log_k -857.5439 + -delta_h -11.33 kcal/mol + -analytic 4.5356e+001 -2.9242e-003 -6.8742e+003 -1.8272e+001 3.3648e+005 +# -Range: 0-300 + +# 1-Pentanamine, C5H11NH2 + + 2.5000 C2H5NH2 = C5H11NH2 + 1.5000 NH3 + -llnl_gamma 3.0 + log_k +9.1805 + -delta_h +40.650 kcal/mol + -analytic 8.4037e+000 2.7132e-003 1.9292e+003 -2.7349e+000 2.3844e+004 +# -Range: 0-300 + +# 1-Pentanol, C5H11OH + + 2.5000 C2H5OH = C5H11OH + 1.5000 H2O + -llnl_gamma 3.0 + log_k +11.1245 + -delta_h +87.730 kcal/mol + -analytic -9.8673e-001 -2.4789e-003 3.8322e+003 0.0000e+000 0.0000e+000 +# -Range: 0-300 + +# 1-Pentene, C5H10 + + 2.5000 C2H4 = C5H10 + -llnl_gamma 3.0 + log_k +19.1718 + -delta_h +11.200 kcal/mol + -analytic -5.8469e+001 -1.4970e-002 1.0267e+004 2.0489e+001 -2.6977e+005 +# -Range: 0-300 + +# 1-Pentyne, C5H8 + + 2.5000 C2H2 + 1.5000 H2O = C5H8 + 0.7500 O2 + -llnl_gamma 3.0 + log_k -531.1075 + -delta_h -27.8 kcal/mol + -analytic 5.0924e+000 -3.9604e-003 -1.7557e+003 -2.7988e+000 1.1194e+005 +# -Range: 0-300 + +# 1-Propanamine, C3H7NH2 + + 1.5000 C2H5NH2 = C3H7NH2 + 0.5000 NH3 + -llnl_gamma 3.0 + log_k +4.1279 + -delta_h +30.680 kcal/mol + -analytic 2.8174e+000 8.5281e-004 9.7545e+002 -8.9491e-001 1.5220e+001 +# -Range: 0-300 + +# 1-Propanol, C3H7OH + + 1.5000 C2H5OH = C3H7OH + 0.5000 H2O + -llnl_gamma 3.0 + log_k +3.8548 + -delta_h +75.320 kcal/mol + -analytic -2.8360e+000 -1.0577e-003 1.4368e+003 8.8413e-001 2.2421e+001 +# -Range: 0-300 + +# 1-Propene, C3H6 + + 1.5000 C2H4 = C3H6 + -llnl_gamma 3.0 + log_k +8.2573 + -delta_h +0.290 kcal/mol + -analytic 1.1038e+001 -3.4869e-004 2.3006e+003 -4.2007e+000 3.5895e+001 +# -Range: 0-300 + +# 1-Propyne, C3H4 + + 1.5000 C2H2 + 0.5000 H2O = C3H4 + 0.2500 O2 + -llnl_gamma 3.0 + log_k -313.6201 + -delta_h -38.97 kcal/mol + -analytic 2.4860e-002 -1.5316e-003 4.1336e+002 -3.4011e-001 3.0624e+004 +# -Range: 0-300 + +# # 2-Butanone, C4H8O CH3C(O)CH2CH3 +# + 4.0000 CH3COCH3 = C4H8O + 0.5000 O2 +# does not balance +# -llnl_gamma 3.0 +# log_k -1200.9839 +# -delta_h +67.880 kcal/mol +# -analytic -2.1942e+001 9.8502e-004 -9.1936e+003 6.9213e+000 1.6006e+005 +# -Range: 0-300 + +# 2-Heptanone, C7H14O correct formula +# + 7.0000 CH3COCH3 = C7H14O + 2.0000 O2 +# does not balance +# -llnl_gamma 3.0 +# log_k -2179.4136 +# -delta_h +84.890 kcal/mol +# -analytic -1.8734e+002 -6.9923e-003 -3.0077e+004 6.2205e+001 -4.6928e+002 +# -Range: 0-300 + +# 2-Hexanone, C6H12O +# + 6.0000 CH3COCH3 = C6H12O + 1.5000 O2 +# does not balance +# -llnl_gamma 3.0 +# log_k -1853.3802 +# -delta_h +79.220 kcal/mol +# -analytic 3.3773e+002 5.9197e-002 -5.0406e+004 -1.2439e+002 1.7107e+006 +# -Range: 0-300 + +# 2-Hydroxybutanoate, C4H7O3- + + 1.0000 C3H7COOH + 0.5000 O2 = C4H7O3- + 1.0000 H+ + -llnl_gamma 4.0 + log_k -3.8116 + -delta_h +169.810 kcal/mol + -analytic -5.4902e+001 -2.9840e-002 9.1382e+003 2.2664e+001 1.4261e+002 +# -Range: 0-300 + +# 2-Hydroxybutanoic, C4H8O3 + + 1.0000 C3H7COOH + 0.5000 O2 = C4H8O3 + -llnl_gamma 3.0 + log_k -332.1774 + -delta_h +169.670 kcal/mol + -analytic -3.0810e+001 -8.1378e-003 1.0507e+004 1.0709e+001 -1.5474e+005 +# -Range: 0-300 + +# 2-Hydroxydecanoate, C10H19O3- + + 5.0000 CH3COOH = C10H19O3- + 3.5000 O2 + 1.0000 H+ + -llnl_gamma 4.0 + log_k -3.7383 + -delta_h +203.930 kcal/mol + -analytic -2.8008e+002 -1.9653e-002 -6.9199e+004 9.7024e+001 -1.0797e+003 +# -Range: 0-300 + +# 2-Hydroxydecanoic, C10H20O3 + + 5.0000 CH3COOH = C10H20O3 + 3.5000 O2 + -llnl_gamma 3.0 + log_k -984.2221 + -delta_h +203.690 kcal/mol + -analytic -3.2602e+002 -2.4822e-002 -6.7352e+004 1.1523e+002 -1.0509e+003 +# -Range: 0-300 + +# 2-Hydroxyheptanoate, C7H13O3- + + 3.5000 CH3COOH = C7H13O3- + 2.0000 O2 + 1.0000 H+ + -llnl_gamma 4.0 + log_k -3.7383 + -delta_h +186.900 kcal/mol + -analytic -2.0491e+002 -2.6664e-002 -3.9557e+004 7.2979e+001 -6.1720e+002 +# -Range: 0-300 + +# 2-Hydroxyheptanoic, C7H14O3 + + 3.5000 CH3COOH = C7H14O3 + 2.0000 O2 + -llnl_gamma 3.0 + log_k -658.2107 + -delta_h +186.680 kcal/mol + -analytic -1.9142e+002 -1.4836e-002 -3.9307e+004 6.7281e+001 -6.1330e+002 +# -Range: 0-300 + +# 2-Hydroxyhexanoate, C6H11O3- + + 3.0000 CH3COOH = C6H11O3- + 1.5000 O2 + 1.0000 H+ + -llnl_gamma 4.0 + log_k -3.7384 + -delta_h +181.240 kcal/mol + -analytic -1.7865e+002 -2.8722e-002 -2.9711e+004 6.4493e+001 -4.6357e+002 +# -Range: 0-300 + +# 2-Hydroxyhexanoic, C6H12O3 + + 3.0000 CH3COOH = C6H12O3 + 1.5000 O2 + -llnl_gamma 3.0 + log_k -549.5329 + -delta_h +181.010 kcal/mol + -analytic 4.5831e+000 5.4145e-003 -3.9948e+004 -1.4677e+000 6.9991e+005 +# -Range: 0-300 + +# 2-Hydroxynonanoate, C9H17O3- + + 4.5000 CH3COOH = C9H17O3- + 3.0000 O2 + 1.0000 H+ + -llnl_gamma 4.0 + log_k -3.7383 + -delta_h +198.250 kcal/mol + -analytic -2.5572e+002 -2.2155e-002 -5.9298e+004 8.9284e+001 -9.2521e+002 +# -Range: 0-300 + +# 2-Hydroxynonanoic, C9H18O3 + + 4.5000 CH3COOH = C9H18O3 + 3.0000 O2 + -llnl_gamma 3.0 + log_k -875.5516 + -delta_h +198.020 kcal/mol + -analytic -1.1226e+002 -3.7272e-003 -6.9576e+004 4.0711e+001 8.3790e+005 +# -Range: 0-300 + +# 2-Hydroxyoctanoate, C8H15O3- + + 4.0000 CH3COOH = C8H15O3- + 2.5000 O2 + 1.0000 H+ + -llnl_gamma 4.0 + log_k -3.7383 + -delta_h +192.570 kcal/mol + -analytic 6.7477e+001 1.2723e-002 -6.7802e+004 -2.4249e+001 1.1992e+006 +# -Range: 0-300 + +# 2-Hydroxyoctanoic, C8H16O3 + + 4.0000 CH3COOH = C8H16O3 + 2.5000 O2 + -llnl_gamma 3.0 + log_k -766.8885 + -delta_h +192.350 kcal/mol + -analytic 1.8003e+002 3.4449e-002 -7.4099e+004 -6.4322e+001 1.6435e+006 +# -Range: 0-300 + +# 2-Hydroxypentanoate, C5H9O3- + + 1.0000 C4H9COOH + 0.5000 O2 = C5H9O3- + 1.0000 H+ + -llnl_gamma 4.0 + log_k -3.5918 + -delta_h +175.770 kcal/mol + -analytic -3.4964e+001 -2.4619e-002 8.6213e+003 1.4743e+001 1.3454e+002 +# -Range: 0-300 + +# 2-Hydroxypentanoic, C5H10O3 + + 1.0000 C4H9COOH + 0.5000 O2 = C5H10O3 + -llnl_gamma 3.0 + log_k -440.8552 + -delta_h +175.340 kcal/mol + -analytic -4.8323e+001 -1.0534e-002 1.1616e+004 1.6913e+001 -2.3478e+005 +# -Range: 0-300 + +# 2-Octanone, C8H16O +# + 8.0000 CH3COCH3 = C8H16O + 2.5000 O2 +# does not balance +# -llnl_gamma 3.0 +# log_k -2505.4468 +# -delta_h +90.560 kcal/mol +# -analytic 3.9776e+002 7.5718e-002 -7.4592e+004 -1.4798e+002 2.2610e+006 +# -Range: 0-300 + +# 2-Pentanone, C5H10O +# + 5.0000 CH3COCH3 = C5H10O + 1.0000 O2 +# does not balance +# -llnl_gamma 3.0 +# log_k -1527.6549 +# -delta_h +73.460 kcal/mol +# -analytic 2.2603e+002 3.9343e-002 -3.3782e+004 -8.3253e+001 1.1722e+006 +# -Range: 0-300 + +# Acetaldehyde, CH3CHO + + 1.0000 CH3COOH = CH3CHO + 0.5000 O2 + -llnl_gamma 3.0 + log_k -188.3673 + -delta_h +50.380 kcal/mol + -analytic 2.3139e+001 9.8759e-003 -1.4924e+004 -9.4191e+000 8.0783e+004 +# -Range: 0-300 + +# Acetamide, CH3CONH2 + + 1.0000 NH3 + 1.0000 CH3COOH = CH3CONH2 + 1.0000 H2O + -llnl_gamma 3.0 + log_k +4.6947 + -delta_h +77.290 kcal/mol + -analytic 2.4852e+001 5.3426e-003 1.3023e+003 -1.0554e+001 2.0315e+001 +# -Range: 0-300 + +# CH3COCH3, CH3COCH3 + + 3.0000 HCO3- + 3.0000 H+ = CH3COCH3 + 4.0000 O2 + -llnl_gamma 3.0 + log_k -291.8554 + -delta_h +61.720 kcal/mol + -analytic -2.5990E+03 -4.4302E-01 -5.7126E+02 9.8637E+02 -1.6901E-01 +# -Range: 0-300 + +# Adipate, C6H8O4-2 + + 3.0000 CH3COOH = C6H8O4-2 + 2.0000 H+ + 1.0000 H2O + 0.5000 O2 + -llnl_gamma 4.0 + log_k -9.8223 + -delta_h +227.780 kcal/mol + -analytic -1.6044e+002 -7.4583e-002 -9.1669e+003 6.5454e+001 -1.4299e+002 +# -Range: 0-300 + +# Adipic_acid, C6H10O4 + + 3.0000 CH3COOH = C6H10O4 + 1.0000 H2O + 0.5000 O2 + -llnl_gamma 3.0 + log_k -467.5962 + -delta_h +229.750 kcal/mol + -analytic -4.7527e+001 -1.3717e-002 -1.0191e+004 1.7857e+001 -1.5900e+002 +# -Range: 0-300 + +# Alanine, C3H7NO2 + + 1.0000 NH3 + 3.0000 HCO3- + 3.0000 H+ = C3H7NO2 + 1.0000 H2O + 3.0000 O2 + -llnl_gamma 3.0 + log_k -215.2132 + -delta_h +132.130 kcal/mol + -analytic -1.8686E+03 -3.1237E-01 -5.4608E+02 7.0646E+02 -8.7774E-03 +# -Range 0-300 + +# Alanylglycine, C5H10N2O3 + + 2.5000 C2H5NO2 = C5H10N2O3 + 0.7500 O2 + 0.5000 H2O + 0.5000 NH3 + -llnl_gamma 3.0 + log_k -326.317 + -delta_h +186.110 kcal/mol + -analytic 1.4154e+001 1.2917e-002 -2.0305e+004 -5.2689e+000 6.4481e+005 +# -Range: 0-300 + +# Asparagine, C4H8N2O3 + + 2.0000 C2H5NO2 = C4H8N2O3 + 1.0000 H2O + -llnl_gamma 3.0 + log_k +5.9386 + -delta_h +186.660 kcal/mol + -analytic -1.7915e+001 8.7354e-004 2.1119e+003 6.1432e+000 1.1658e+005 +# -Range: 0-300 + +# Aspartic_acid, C4H7NO4 + + 2.0000 C2H5NO2 = C4H7NO4 + 1.0000 NH3 + -llnl_gamma 3.0 + log_k +1.1340 + -delta_h +226.370 kcal/mol + -analytic -1.6456e+001 1.7980e-003 2.4086e+002 6.0721e+000 1.0866e+005 +# -Range: 0-300 + +# Azelaic_acid, C9H16O4 + + 4.5000 CH3COOH = C9H16O4 + 2.0000 O2 + 1.0000 H2O + -llnl_gamma 3.0 + log_k -795.8139 + -delta_h +240.700 kcal/mol + -analytic 2.0346e+002 2.5843e-002 -6.2187e+004 -7.1175e+001 1.4838e+006 +# -Range: 0-300 + +# Azelate, C9H14O4-2 + + 4.5000 CH3COOH = C9H14O4-2 + 2.0000 H+ + 2.0000 O2 + 1.0000 H2O + -llnl_gamma 4.0 + log_k -9.9176 + -delta_h +241.660 kcal/mol + -analytic -2.5031e+002 -7.0995e-002 -3.9050e+004 9.5249e+001 -6.0927e+002 +# -Range: 0-300 + +# Ba(Ala)+, Ba(C3H6NO2)+ + + 1.0000 Ba+2 + 1.0000 C3H7NO2 = Ba(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -9.3949 + -delta_h +243.703 kcal/mol + -analytic -1.9975e+001 5.8683e-003 -3.7242e+003 7.5785e+000 2.2969e+005 +# -Range: 0-300 + +# Ba(Ala)2, Ba(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Ba+2 = Ba(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -19.3096 + -delta_h +359.051 kcal/mol + -analytic 1.0973e+002 1.7563e-002 -2.0507e+004 -3.3504e+001 1.5490e+006 +# -Range: 0-300 + +# Ba(But)+, Ba(CH3(CH2)2CO2)+ + + 1.0000 C3H7COOH + 1.0000 Ba+2 = Ba(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.8378 + -delta_h +253.285 kcal/mol + -analytic -1.6992e+001 3.8062e-003 -1.7104e+003 5.2858e+000 3.2839e+005 +# -Range: 0-300 + +# Ba(But)2, Ba(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Ba+2 = Ba(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -9.9857 + -delta_h +378.066 kcal/mol + -analytic -2.9726e+000 1.9119e-003 -9.5963e+003 3.7172e+000 1.3721e+006 +# -Range: 0-300 + +# Ba(For)+, Ba(CHO2)+ + + 1.0000 HCOOH + 1.0000 Ba+2 = Ba(CHO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.3727 + -delta_h +228.918 kcal/mol + -analytic 8.0004e-001 1.5487e-003 -2.7467e+002 -1.0939e+000 -4.2863e+000 +# -Range: 0-300 + +# Ba(For)2, Ba(CHO2)2 + + 2.0000 HCOOH + 1.0000 Ba+2 = Ba(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.296 + -delta_h +329.933 kcal/mol + -analytic 3.4358e+001 -2.1439e-003 -4.0534e+003 -1.1596e+001 2.9161e+005 +# -Range: 0-300 + +# Ba(Gly)+, Ba(C2H4NO2)+ + + 1.0000 C2H5NO2 + 1.0000 Ba+2 = Ba(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -8.2881 + -delta_h +235.808 kcal/mol + -analytic -4.3238e+000 8.7896e-003 -3.1933e+003 1.1733e+000 1.0974e+005 +# -Range: 0-300 + +# Ba(Gly)2, Ba(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Ba+2 = Ba(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -17.1868 + -delta_h +343.302 kcal/mol + -analytic 3.6958e+001 8.4550e-003 -1.2694e+004 -9.4136e+000 8.1935e+005 +# -Range: 0-300 + +# Ba(Glyc)+, Ba(CH3OCO2)+ + + 1.0000 C2H4O3 + 1.0000 Ba+2 = Ba(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.8338 + -delta_h +282.924 kcal/mol + -analytic -1.6504e+001 4.4210e-004 -4.2741e+002 5.3311e+000 1.5913e+005 +# -Range: 0-300 + +# Ba(Glyc)2, Ba(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Ba+2 = Ba(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.9674 + -delta_h +436.833 kcal/mol + -analytic 5.7805e+000 -1.9337e-003 -5.5632e+003 -3.9310e-001 7.5344e+005 +# -Range: 0-300 + +# Ba(Lac)+, Ba(CH3CH2OCO2)+ + + 1.0000 C3H6O3 + 1.0000 Ba+2 = Ba(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.223 + -delta_h +291.416 kcal/mol + -analytic -1.3618e+001 2.4575e-003 -1.0433e+003 4.2488e+000 2.3666e+005 +# -Range: 0-300 + +# Ba(Lac)2, Ba(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Ba+2 = Ba(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.6762 + -delta_h +453.654 kcal/mol + -analytic 1.1971e+001 8.0125e-004 -7.9857e+003 -1.7124e+000 1.0808e+006 +# -Range: 0-300 + +# Ba(Pent)+, Ba(CH3(CH2)3CO2)+ + + 1.0000 C4H9COOH + 1.0000 Ba+2 = Ba(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -5.0673 + -delta_h +259.492 kcal/mol + -analytic -3.4714e+001 4.4831e-003 -2.0568e+003 1.1920e+001 5.1000e+005 +# -Range: 0-300 + +# Ba(Pent)2, Ba(CH3(CH2)3CO2)2 + + 2.0000 C4H9COOH + 1.0000 Ba+2 = Ba(CH3(CH2)3CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -10.4241 + -delta_h +389.909 kcal/mol + -analytic -3.2583e+001 3.5113e-003 -1.2204e+004 1.6052e+001 1.9881e+006 +# -Range: 0-300 + +# Ba(Prop)+, Ba(CH3CH2CO2)+ + + 1.0000 C2H5COOH + 1.0000 Ba+2 = Ba(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.7462 + -delta_h +248.190 kcal/mol + -analytic -5.3032e+000 4.7638e-003 -2.1690e+003 1.1454e+000 3.1960e+005 +# -Range: 0-300 + +# Ba(Prop)2, Ba(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Ba+2 = Ba(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -9.823 + -delta_h +368.336 kcal/mol + -analytic -1.3636e+001 2.7509e-004 -7.6760e+003 6.8362e+000 1.1194e+006 +# -Range: 0-300 + +# Benzene, C6H6 + + 6.0000 HCO3- + 6.0000 H+ = C6H6 + 3.0000 H2O + 7.5 O2 + -llnl_gamma 3.0 + log_k -537.502 + -delta_h -12.23 kcal/mol + -analytic -4.7749E+03 -8.0212E-01 -6.4755E+02 1.8097E+03 -7.4941E-01 +# -Range: 0-300 + +# Benzoate, C7H5O2- + + 3.5000 CH3COOH = C7H5O2- + 4.0000 H2O + 1.0000 H+ + 0.5000 O2 + -llnl_gamma 6.0 + log_k -4.2001 + -delta_h +84.990 kcal/mol + -analytic -1.6676e+002 -3.8444e-002 -5.4403e+003 6.2663e+001 -8.4843e+001 +# -Range: 0-300 + +# Benzoic_acid, C7H6O2 + + 3.5000 CH3COOH = C7H6O2 + 4.0000 H2O + 0.5000 O2 + -llnl_gamma 3.0 + log_k -534.1773 + -delta_h +85.070 kcal/mol + -analytic 1.5144e+001 3.5834e-003 -1.3334e+004 -5.4195e+000 4.1964e+005 +# -Range: 0-300 + +# Butanal, CH3(CH2)2CHO + + 1.0000 C2H4 + 1.0000 CH3COOH = CH3(CH2)2CHO + 0.5000 O2 + -llnl_gamma 3.0 + log_k -406.1993 + -delta_h +61.070 kcal/mol + -analytic -1.2090e+001 -8.7356e-004 -9.4627e+003 3.4311e+000 -1.4765e+002 +# -Range: 0-300 + +# Butanoate, C3H7COO- + + 1.0000 C3H7COOH = C3H7COO- + 1.0000 H+ + -llnl_gamma 4.0 + log_k -4.8085 + -delta_h +128.630 kcal/mol + -analytic -8.2788e+001 -2.9877e-002 1.7558e+003 3.2727e+001 2.7421e+001 +# -Range: 0-300 + +# Butanoic_acid, C3H7COOH + + 4.0000 HCO3- + 4.0000 H+ = C3H7COOH + 5.0000 O2 + -llnl_gamma 3.0 + log_k -358.9446 + -delta_h +127.950 kcal/mol + -analytic -3.1892E+03 -5.4023E-01 -5.9261E+02 1.2095E+03 -3.5739E-01 +# -Range: 0-300 + +# Ca(Ala)+, Ca(C3H6NO2)+ + + 1.0000 Ca+2 + 1.0000 C3H7NO2 = Ca(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -9.1245 + -delta_h +247.083 kcal/mol + -analytic 1.6971e+001 9.5706e-003 -6.1936e+003 -5.4079e+000 4.6397e+005 +# -Range: 0-300 + +# Ca(Ala)2, Ca(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Ca+2 = Ca(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -18.8192 + -delta_h +364.714 kcal/mol + -analytic 2.3029e+001 8.5155e-003 -1.5061e+004 -3.5999e+000 1.3386e+006 +# -Range: 0-300 + +# Ca(But)+, Ca(CH3(CH2)2CO2)+ + + 1.0000 Ca+2 + 1.0000 C3H7COOH = Ca(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.2976 + -delta_h +257.034 kcal/mol + -analytic -2.5048e+001 1.5166e-003 -1.4808e+003 8.3797e+000 4.0411e+005 +# -Range: 0-300 + +# Ca(But)2, Ca(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Ca+2 = Ca(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -8.9955 + -delta_h +384.411 kcal/mol + -analytic 2.0646e+000 5.8047e-003 -9.1382e+003 5.9558e-001 1.4594e+006 +# -Range: 0-300 + +# Ca(For)+, Ca(CHO2)+ + + 1.0000 HCOOH + 1.0000 Ca+2 = Ca(CHO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.3229 + -delta_h +231.998 kcal/mol + -analytic 2.9298e+000 9.5453e-004 -6.9686e+002 -1.7506e+000 1.0103e+005 +# -Range: 0-300 + +# Ca(For)2, Ca(CHO2)2 + + 2.0000 HCOOH + 1.0000 Ca+2 = Ca(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.2058 + -delta_h +335.050 kcal/mol + -analytic 2.6958e+001 -7.2777e-005 -3.1911e+003 -1.0215e+001 3.4188e+005 +# -Range: 0-300 + +# Ca(Gly)+, Ca(C2H4NO2)+ + + 1.0000 C2H5NO2 + 1.0000 Ca+2 = Ca(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -8.4281 + -delta_h +238.629 kcal/mol + -analytic 9.6784e+000 9.2419e-003 -4.5102e+003 -3.5460e+000 2.7110e+005 +# -Range: 0-300 + +# Ca(Gly)2, Ca(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Ca+2 = Ca(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -17.4463 + -delta_h +347.942 kcal/mol + -analytic 4.7335e+001 1.2694e-002 -1.3050e+004 -1.4305e+001 9.4368e+005 +# -Range: 0-300 + +# Ca(Glyc)+, Ca(CH3OCO2)+ + + 1.0000 C2H4O3 + 1.0000 Ca+2 = Ca(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.1836 + -delta_h +285.318 kcal/mol + -analytic -6.6096e+000 1.5353e-003 -1.1777e+003 2.0325e+000 2.5764e+005 +# -Range: 0-300 + +# Ca(Glyc)2, Ca(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Ca+2 = Ca(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.777 + -delta_h +441.481 kcal/mol + -analytic 1.5520e+001 2.3781e-003 -5.6732e+003 -4.6723e+000 8.5347e+005 +# -Range: 0-300 + +# Ca(Lac)+, Ca(CH3CH2OCO2)+ + + 1.0000 C3H6O3 + 1.0000 Ca+2 = Ca(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.4431 + -delta_h +294.436 kcal/mol + -analytic -1.3975e+001 1.7379e-003 -1.2135e+003 4.6597e+000 3.1702e+005 +# -Range: 0-300 + +# Ca(Lac)2, Ca(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Ca+2 = Ca(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.2461 + -delta_h +459.217 kcal/mol + -analytic -1.6205e+001 -2.3672e-004 -5.8180e+003 7.5258e+000 1.0619e+006 +# -Range: 0-300 + +# Ca(Pent)+, Ca(CH3(CH2)3CO2)+ + + 1.0000 C4H9COOH + 1.0000 Ca+2 = Ca(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.5674 + -delta_h +263.187 kcal/mol + -analytic -3.1543e+001 3.4804e-003 -2.5576e+003 1.1076e+001 6.3392e+005 +# -Range: 0-300 + +# Ca(Pent)2, Ca(CH3(CH2)3CO2)2 + + 2.0000 C4H9COOH + 1.0000 Ca+2 = Ca(CH3(CH2)3CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -9.5042 + -delta_h +396.159 kcal/mol + -analytic -3.4318e+001 6.3122e-003 -1.1437e+004 1.5421e+001 2.0603e+006 +# -Range: 0-300 + +# Ca(Prop)+, Ca(CH3CH2CO2)+ + + 1.0000 C2H5COOH + 1.0000 Ca+2 = Ca(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.2163 + -delta_h +251.925 kcal/mol + -analytic -1.1303e+001 2.9020e-003 -2.0209e+003 3.4533e+000 3.9745e+005 +# -Range: 0-300 + +# Ca(Prop)2, Ca(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Ca+2 = Ca(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -8.8533 + -delta_h +374.653 kcal/mol + -analytic -2.1746e+001 2.3077e-003 -6.4906e+003 8.4496e+000 1.1644e+006 +# -Range: 0-300 + +# Cd(Ala)+, Cd(C3H6NO2)+ + + 1.0000 Cd+2 + 1.0000 C3H7NO2 = Cd(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -5.3348 + -delta_h +141.016 kcal/mol + -analytic -1.0583e+001 3.9676e-003 -4.0210e+003 5.0485e+000 4.5101e+005 +# -Range: 0-300 + +# Cd(Ala)2, Cd(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Cd+2 = Cd(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -11.8894 + -delta_h +263.420 kcal/mol + -analytic 2.5164e+001 8.5032e-003 -1.3671e+004 -4.0957e+000 1.4600e+006 +# -Range: 0-300 + +# Cd(But)+, Cd(CH3(CH2)2CO2)+ + + 1.0000 Cd+2 + 1.0000 C3H7COOH = Cd(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.2875 + -delta_h +147.174 kcal/mol + -analytic -2.4575e+001 -8.5197e-006 -1.6709e+003 8.7040e+000 4.7765e+005 +# -Range: 0-300 + +# Cd(But)2, Cd(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Cd+2 = Cd(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.976 + -delta_h +276.419 kcal/mol + -analytic -5.3701e+000 4.5291e-003 -8.6471e+003 3.5125e+000 1.5458e+006 +# -Range: 0-300 + +# Cd(For)+, Cd(CHO2)+ + + 1.0000 HCOOH + 1.0000 Cd+2 = Cd(CHO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.9131 + -delta_h +121.320 kcal/mol + -analytic -5.5574e-001 -1.0359e-003 -8.1506e+002 -3.4199e-002 1.5786e+005 +# -Range: 0-300 + +# Cd(For)2, Cd(CHO2)2 + + 2.0000 HCOOH + 1.0000 Cd+2 = Cd(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -3.6658 + -delta_h +226.403 kcal/mol + -analytic 2.2826e+000 -3.7353e-003 -1.8618e+003 -1.1085e+000 3.7009e+005 +# -Range: 0-300 + +# Cd(Gly)+, Cd(C2H4NO2)+ + + 1.0000 C2H5NO2 + 1.0000 Cd+2 = Cd(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -5.0885 + -delta_h +132.088 kcal/mol + -analytic -1.0697e+001 4.7244e-003 -2.8241e+003 4.2651e+000 2.7816e+005 +# -Range: 0-300 + +# Cd(Gly)2, Cd(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Cd+2 = Cd(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -11.1564 + -delta_h +246.607 kcal/mol + -analytic 1.7236e+001 8.4272e-003 -9.8265e+003 -3.4936e+000 9.5253e+005 +# -Range: 0-300 + +# Cd(Glyc)+, Cd(CH3OCO2)+ + + 1.0000 C2H4O3 + 1.0000 Cd+2 = Cd(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.9637 + -delta_h +174.381 kcal/mol + -analytic -2.7570e+000 5.5464e-004 -1.7718e+003 1.1165e+000 3.3942e+005 +# -Range: 0-300 + +# Cd(Glyc)2, Cd(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Cd+2 = Cd(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.3775 + -delta_h +331.279 kcal/mol + -analytic 1.7413e+001 2.4215e-003 -6.1858e+003 -5.1146e+000 9.6988e+005 +# -Range: 0-300 + +# Cd(Lac)+, Cd(CH3CH2OCO2)+ + + 1.0000 C3H6O3 + 1.0000 Cd+2 = Cd(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.1631 + -delta_h +183.519 kcal/mol + -analytic -1.3237e+001 2.9922e-004 -1.6309e+003 4.8863e+000 3.8920e+005 +# -Range: 0-300 + +# Cd(Lac)2, Cd(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Cd+2 = Cd(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.736 + -delta_h +349.085 kcal/mol + -analytic -1.7558e+001 -6.8972e-004 -6.1408e+003 8.2844e+000 1.1691e+006 +# -Range: 0-300 + +# Cd(Pent)+, Cd(CH3(CH2)3CO2)+ + + 1.0000 C4H9COOH + 1.0000 Cd+2 = Cd(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.237 + -delta_h +153.764 kcal/mol + -analytic -1.4232e+001 4.3507e-003 -3.5842e+003 5.3294e+000 7.6047e+005 +# -Range: 0-300 + +# Cd(Pent)2, Cd(CH3(CH2)3CO2)2 + + 2.0000 C4H9COOH + 1.0000 Cd+2 = Cd(CH3(CH2)3CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.0742 + -delta_h +288.726 kcal/mol + -analytic -3.1302e+001 6.5168e-003 -1.1405e+004 1.4573e+001 2.1801e+006 +# -Range: 0-300 + +# Cd(Prop)+, Cd(CH3CH2CO2)+ + + 1.0000 C2H5COOH + 1.0000 Cd+2 = Cd(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.0068 + -delta_h +142.338 kcal/mol + -analytic -1.1700e+001 1.3228e-003 -2.0826e+003 4.0674e+000 4.6555e+005 +# -Range: 0-300 + +# Cd(Prop)2, Cd(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Cd+2 = Cd(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.5531 + -delta_h +267.043 kcal/mol + -analytic -2.7887e+001 1.1740e-003 -6.0022e+003 1.0916e+001 1.2569e+006 +# -Range: 0-300 + +# Co(Ala)+, Co(C3H6NO2)+ + + 1.0000 Co+2 + 1.0000 C3H7NO2 = Co(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -5.6449 + -delta_h +136.245 kcal/mol + -analytic -6.6326e+000 4.2270e-003 -4.1512e+003 3.5761e+000 4.2801e+005 +# -Range: 0-300 + +# Co(Ala)2, Co(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Co+2 = Co(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -12.3196 + -delta_h +259.272 kcal/mol + -analytic 3.7901e+001 1.0752e-002 -1.3519e+004 -9.4658e+000 1.3658e+006 +# -Range: 0-300 + +# Co(But)+, Co(CH3(CH2)2CO2)+ + + 1.0000 Co+2 + 1.0000 C3H7COOH = Co(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.0977 + -delta_h +144.234 kcal/mol + -analytic -1.2926e+001 1.1374e-003 -1.9544e+003 4.2567e+000 4.9139e+005 +# -Range: 0-300 + +# Co(But)2, Co(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Co+2 = Co(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.806 + -delta_h +274.655 kcal/mol + -analytic -1.7789e+001 3.3292e-003 -6.6509e+003 6.8084e+000 1.3765e+006 +# -Range: 0-300 + +# Co(For)+, Co(CHO2)+ + + 1.0000 HCOOH + 1.0000 Co+2 = Co(CHO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.8934 + -delta_h +118.148 kcal/mol + -analytic 3.4604e+000 -7.0163e-004 -6.4686e+002 -1.8241e+000 1.3725e+005 +# -Range: 0-300 + +# Co(For)2, Co(CHO2)2 + + 2.0000 HCOOH + 1.0000 Co+2 = Co(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.4259 + -delta_h +223.371 kcal/mol + -analytic 4.6480e+000 -2.8123e-003 -9.5823e+002 -3.1486e+000 2.4710e+005 +# -Range: 0-300 + +# Co(Gly)+, Co(C2H4NO2)+ + + 1.0000 C2H5NO2 + 1.0000 Co+2 = Co(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.7081 + -delta_h +129.082 kcal/mol + -analytic -6.1033e+000 4.7861e-003 -2.7304e+003 2.4628e+000 2.7041e+005 +# -Range: 0-300 + +# Co(Gly)2, Co(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Co+2 = Co(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -10.4666 + -delta_h +243.427 kcal/mol + -analytic 3.7958e+001 1.1767e-002 -9.8791e+003 -1.1599e+001 8.8179e+005 +# -Range: 0-300 + +# Co(Glyc)+, Co(CH3OCO2)+ + + 1.0000 C2H4O3 + 1.0000 Co+2 = Co(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.8538 + -delta_h +171.331 kcal/mol + -analytic -5.3556e+000 -1.8875e-004 -1.2450e+003 1.7558e+000 3.0214e+005 +# -Range: 0-300 + +# Co(Glyc)2, Co(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Co+2 = Co(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.1774 + -delta_h +329.556 kcal/mol + -analytic 2.1760e+000 8.7672e-004 -4.0049e+003 -8.2381e-001 7.8900e+005 +# -Range: 0-300 + +# Co(Lac)+, Co(CH3CH2OCO2)+ + + 1.0000 C3H6O3 + 1.0000 Co+2 = Co(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.5032 + -delta_h +179.856 kcal/mol + -analytic -8.0185e+000 4.8796e-004 -1.7264e+003 2.7704e+000 3.8387e+005 +# -Range: 0-300 + +# Co(Lac)2, Co(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Co+2 = Co(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.2359 + -delta_h +346.408 kcal/mol + -analytic 2.9324e+000 2.8527e-003 -6.1528e+003 -3.0383e-001 1.1020e+006 +# -Range: 0-300 + +# Co(Pent)+, Co(CH3(CH2)3CO2)+ + + 1.0000 C4H9COOH + 1.0000 Co+2 = Co(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.1571 + -delta_h +150.673 kcal/mol + -analytic -2.2797e+001 2.4832e-003 -2.8121e+003 8.2127e+000 7.1396e+005 +# -Range: 0-300 + +# Co(Pent)2, Co(CH3(CH2)3CO2)2 + + 2.0000 C4H9COOH + 1.0000 Co+2 = Co(CH3(CH2)3CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.924 + -delta_h +286.935 kcal/mol + -analytic -3.2956e+001 6.8817e-003 -1.0002e+004 1.3976e+001 2.0436e+006 +# -Range: 0-300 + +# Co(Prop)+, Co(CH3CH2CO2)+ + + 1.0000 C2H5COOH + 1.0000 Co+2 = Co(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.5866 + -delta_h +138.347 kcal/mol + -analytic -5.0563e+000 1.9295e-003 -2.2644e+003 1.3628e+000 4.5635e+005 +# -Range: 0-300 + +# Co(Prop)2, Co(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Co+2 = Co(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.6929 + -delta_h +263.492 kcal/mol + -analytic -1.4853e+001 3.7021e-003 -5.7739e+003 4.9977e+000 1.1637e+006 +# -Range: 0-300 + +# Cu(Ala)+, Cu(C3H6NO2)+ + + 1.0000 Cu+2 + 1.0000 C3H7NO2 = Cu(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.8545 + -delta_h +109.970 kcal/mol + -analytic -1.1698e+001 4.4099e-003 -2.4550e+003 5.1251e+000 3.6414e+005 +# -Range: 0-300 + +# Cu(Ala)2, Cu(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Cu+2 = Cu(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.3297 + -delta_h +237.360 kcal/mol + -analytic -1.2813e+001 3.4309e-003 -8.8197e+003 9.0075e+000 1.2248e+006 +# -Range: 0-300 + +# Cu(But)+, Cu(CH3(CH2)2CO2)+ + + 1.0000 Cu+2 + 1.0000 C3H7COOH = Cu(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.6982 + -delta_h +114.768 kcal/mol + -analytic 1.9946e+000 3.2893e-003 -2.6114e+003 -1.1028e+000 5.1836e+005 +# -Range: 0-300 + +# Cu(But)2, Cu(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Cu+2 = Cu(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.0656 + -delta_h +245.176 kcal/mol + -analytic -2.8831e+001 1.5210e-003 -6.1416e+003 1.1151e+001 1.3647e+006 +# -Range: 0-300 + +# Cu(For)+, CuCHO2+ + + 1.0000 HCOOH + 1.0000 Cu+2 = CuCHO2+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.7731 + -delta_h +88.300 kcal/mol + -analytic 1.8727e+000 -1.0020e-003 -5.0154e+002 -1.1966e+000 1.1576e+005 +# -Range: 0-300 + +# Cu(For)2, Cu(CHO2)2 + + 2.0000 HCOOH + 1.0000 Cu+2 = Cu(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.206 + -delta_h +193.183 kcal/mol + -analytic 7.4586e+000 -2.6644e-003 -1.3786e+003 -3.7935e+000 2.8017e+005 +# -Range: 0-300 + +# Cu(Gly)+, Cu(C2H4NO2)+ + + 1.0000 C2H5NO2 + 1.0000 Cu+2 = Cu(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.208 + -delta_h +102.408 kcal/mol + -analytic -1.2098e+001 4.5923e-003 -1.3603e+003 4.7714e+000 2.0346e+005 +# -Range: 0-300 + +# Cu(Gly)2, Cu(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Cu+2 = Cu(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -3.7266 + -delta_h +221.770 kcal/mol + -analytic -6.9393e+000 5.1196e-003 -5.7575e+003 5.0366e+000 7.6022e+005 +# -Range: 0-300 + +# Cu(Glyc)+, Cu(CH3OCO2)+ + + 1.0000 C2H4O3 + 1.0000 Cu+2 = Cu(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -0.9434 + -delta_h +142.561 kcal/mol + -analytic -8.4029e+000 -5.9451e-004 -7.5383e+002 2.8746e+000 2.7225e+005 +# -Range: 0-300 + +# Cu(Glyc)2, Cu(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Cu+2 = Cu(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -3.0075 + -delta_h +300.664 kcal/mol + -analytic -9.6849e+000 -1.0687e-003 -3.3286e+003 3.8217e+000 7.7552e+005 +# -Range: 0-300 + +# Cu(Lac)+, Cu(CH3CH2OCO2)+ + + 1.0000 C3H6O3 + 1.0000 Cu+2 = Cu(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.3033 + -delta_h +151.481 kcal/mol + -analytic -1.1811e+001 3.4701e-005 -1.0895e+003 4.1370e+000 3.4922e+005 +# -Range: 0-300 + +# Cu(Lac)2, Cu(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Cu+2 = Cu(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -3.5756 + -delta_h +318.184 kcal/mol + -analytic -9.7842e+000 7.7321e-004 -5.2869e+003 4.6546e+000 1.0864e+006 +# -Range: 0-300 + +# Cu(Pent)+, Cu(CH3(CH2)3CO2)+ + + 1.0000 C4H9COOH + 1.0000 Cu+2 = Cu(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.7473 + -delta_h +121.221 kcal/mol + -analytic -1.5283e+001 3.6782e-003 -3.0281e+003 5.4906e+000 7.1403e+005 +# -Range: 0-300 + +# Cu(Pent)2, Cu(CH3(CH2)3CO2)2 + + 2.0000 C4H9COOH + 1.0000 Cu+2 = Cu(CH3(CH2)3CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.1741 + -delta_h +257.470 kcal/mol + -analytic -2.9542e+001 7.1204e-003 -1.0296e+004 1.3112e+001 2.0784e+006 +# -Range: 0-300 + +# Cu(Prop)+, Cu(CH3CH2CO2)+ + + 1.0000 C2H5COOH + 1.0000 Cu+2 = Cu(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.6762 + -delta_h +109.577 kcal/mol + -analytic -1.3220e+001 7.8363e-004 -1.4925e+003 4.3301e+000 4.1063e+005 +# -Range: 0-300 + +# Cu(Prop)2, Cu(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Cu+2 = Cu(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.0326 + -delta_h +235.268 kcal/mol + -analytic -1.0718e+001 3.9487e-003 -5.8699e+003 3.9089e+000 1.2053e+006 +# -Range: 0-300 + +# Decanal, CH3(CH2)8CHO + + 4.0000 C2H4 + 1.0000 CH3COOH = CH3(CH2)8CHO + 0.5000 O2 + -llnl_gamma 3.0 + log_k -1058.134 + -delta_h +95.290 kcal/mol + -analytic -7.6767e+001 -2.9579e-002 4.2940e+003 2.8063e+001 6.7027e+001 +# -Range: 0-300 + +# Decanoate, C10H19O2- + + 5.0000 CH3COOH = C10H19O2- + 4.0000 O2 + 1.0000 H+ + -llnl_gamma 4.0 + log_k -4.9185 + -delta_h +162.700 kcal/mol + -analytic -3.1511e+002 -2.1029e-002 -7.6356e+004 1.0982e+002 -1.1914e+003 +# -Range: 0-300 + +# Decanoic_acid, C10H20O2 + + 5.0000 CH3COOH = C10H20O2 + 4.0000 O2 + -llnl_gamma 3.0 + log_k -1010.8207 + -delta_h +162.200 kcal/mol + -analytic 1.9927e+002 4.5966e-002 -1.0812e+005 -7.0739e+001 2.1239e+006 +# -Range: 0-300 + +# Diglycine, C4H8N2O3 + + 2.0000 C2H5NO2 = C4H8N2O3 + 1.0000 H2O + -llnl_gamma 3.0 + log_k -2.5863 + -delta_h +175.640 kcal/mol + -analytic -9.6588e+000 2.9406e-003 -1.1504e+003 3.1397e+000 2.0330e+005 +# -Range: 0-300 + +# Diketopiperazine, C4H6N2O2 + + 2.0000 C2H5NO2 = C4H6N2O2 + 2.0000 H2O + -llnl_gamma 3.0 + log_k -4.7063 + -delta_h +99.300 kcal/mol + -analytic 3.4352e+000 4.6987e-003 -3.2032e+003 -4.8114e-001 2.1265e+005 +# -Range: 0-300 + +# Dodecanoate, C12H23O2- + + 6.0000 CH3COOH = C12H23O2- + 5.0000 O2 + 1.0000 H+ + -llnl_gamma 4.0 + log_k -4.9185 + -delta_h -174.04 kcal/mol + -analytic 5.7006e+002 1.0646e-001 -1.5130e+005 -2.0765e+002 3.4121e+006 +# -Range: 0-300 + +# Dodecanoic_acid, C12H24O2 + + 6.0000 CH3COOH = C12H24O2 + 5.0000 O2 + -llnl_gamma 3.0 + log_k -1228.1689 + -delta_h +173.540 kcal/mol + -analytic 6.5537e+002 1.1671e-001 -1.5726e+005 -2.3542e+002 3.8794e+006 +# -Range: 0-300 + +# Ethanamine, C2H5NH2 + + 1.0000 NH3 + 2.0000 HCO3- + 2.0000 H+ = C2H5NH2 + 3.0000 O2 + -llnl_gamma 3.0 + log_k -223.647 + -delta_h +23.830 kcal/mol + -analytic -1.9599E+03 -3.3677E-01 -5.4980E+02 7.4290E+02 -4.9475E-02 +# -Range: 0-300 + +# Ethane, C2H6 + + 1.0000 H2O + 2.0000 HCO3- + 2.0000 H+ = C2H6 + 3.5000 O2 + -llnl_gamma 3.0 + log_k -254.5034 + -delta_h +24.650 kcal/mol + -analytic -2.2475E+03 -3.8473E-01 -5.6009E+02 8.5243E+02 -1.2340E-01 +# -Range: 0-300 + +# Ethanol, C2H5OH + + 1.0000 H2O + 2.0000 HCO3- + 2.0000 H+ = C2H5OH + 3.0000 O2 + -llnl_gamma 3.0 + log_k -224.1415 + -delta_h +68.650 kcal/mol + -analytic -1.9805E+03 -3.3932E-01 -5.5095E+02 7.5133E+02 -5.5268E-02 +# -Range: 0-300 + +# Ethyne, C2H2 + + 2.0000 HCO3- + 2.0000 H+ = C2H2 + 1.0000 H2O + 2.5000 O2 + -llnl_gamma 3.0 + log_k -209.3843 + -delta_h -50.7 kcal/mol + -analytic -1.8747E+03 -3.1966E-01 -5.4744E+02 7.1215E+02 -3.1389E-02 +# -Range: 0-300 + +# Ethylacetate, CH3COOCH2CH3 + + 1.0000 C2H4 + 1.0000 CH3COOH = CH3COOCH2CH3 + -llnl_gamma 3.0 + log_k +2.9247 + -delta_h +116.840 kcal/mol + -analytic -1.2558e+001 -3.4591e-003 2.2166e+003 3.6667e+000 3.4592e+001 +# -Range: 0-300 + +# Ethylbenzene, C6H5C2H5 +# + 4.0000 C6H6 + 3.0000 H2O = C6H5C2H5 + 1.5000 O2 +# does not balance +# -llnl_gamma 3.0 +# log_k -2256.5242 +# -delta_h +2.500 kcal/mol +# -analytic 2.7546e+002 5.0556e-002 -4.5964e+004 -1.0201e+002 8.4857e+005 +# -Range: 0-300 + +# Eu(Ala)+, Eu(C3H6NO2)+ + + 1.0000 Eu+2 + 1.0000 C3H7NO2 = Eu(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -9.2139 + -delta_h +242.060 kcal/mol + -analytic 1.4058e+001 1.0581e-002 -6.6420e+003 -4.0654e+000 5.2699e+005 +# -Range: 0-300 + +# Eu(Ala)2, Eu(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Eu+2 = Eu(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -18.7503 + -delta_h +358.510 kcal/mol + -analytic 1.3352e+001 7.6973e-003 -1.7130e+004 1.7787e+000 1.6606e+006 +# -Range: 0-300 + +# Eu(But)+, Eu(CH3(CH2)2CO2)+ + + 1.0000 Eu+2 + 1.0000 C3H7COOH = Eu(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.538 + -delta_h +251.804 kcal/mol + -analytic -1.5879e+001 3.8795e-003 -2.7555e+003 5.4947e+000 5.2007e+005 +# -Range: 0-300 + +# Eu(But)+2, Eu(CH3(CH2)2CO2)+2 + + 1.0000 Eu+3 + 1.0000 C3H7COOH = Eu(CH3(CH2)2CO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.048 + -delta_h +276.036 kcal/mol + -analytic -9.7855e+000 1.8979e-003 -2.3175e+003 3.4425e+000 5.7272e+005 +# -Range: 0-300 + +# Eu(But)2, Eu(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Eu+2 = Eu(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -9.5254 + -delta_h +377.392 kcal/mol + -analytic 1.1271e+001 7.7268e-003 -1.2418e+004 -8.4949e-001 1.8391e+006 +# -Range: 0-300 + +# Eu(But)2+, Eu(CH3(CH2)2CO2)2+ + + 2.0000 C3H7COOH + 1.0000 Eu+3 = Eu(CH3(CH2)2CO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.876 + -delta_h +405.964 kcal/mol + -analytic -3.4218e+000 7.6886e-003 -6.2895e+003 1.1718e+000 1.2875e+006 +# -Range: 0-300 + +# Eu(For)+, EuCHO2+ + + 1.0000 HCOOH + 1.0000 Eu+2 = EuCHO2+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.353 + -delta_h +227.054 kcal/mol + -analytic -3.3218e+000 9.1062e-004 -1.1082e+003 9.9294e-001 1.7476e+005 +# -Range: 0-300 + +# Eu(For)+2, EuCHO2+2 + + 1.0000 HCOOH + 1.0000 Eu+3 = EuCHO2+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -0.9632 + -delta_h +249.786 kcal/mol + -analytic 1.3475e+000 -5.3304e-004 -7.1045e+002 -7.9702e-001 1.9639e+005 +# -Range: 0-300 + +# Eu(For)2, Eu(CHO2)2 + + 2.0000 HCOOH + 1.0000 Eu+2 = Eu(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.7961 + -delta_h +329.314 kcal/mol + -analytic 2.0204e+001 -4.0598e-004 -5.2985e+003 -5.9131e+000 6.6991e+005 +# -Range: 0-300 + +# Eu(For)2+, Eu(CHO2)2+ + + 2.0000 HCOOH + 1.0000 Eu+3 = Eu(CHO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -2.7158 + -delta_h +354.544 kcal/mol + -analytic 4.1316e+000 -3.0069e-003 -3.8235e+002 -2.6986e+000 1.7945e+005 +# -Range: 0-300 + +# Eu(Gly)+, Eu(C2H4NO2)+ + + 1.0000 C2H5NO2 + 1.0000 Eu+2 = Eu(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -8.1283 + -delta_h +234.136 kcal/mol + -analytic -1.3352e+001 7.3561e-003 -3.7321e+003 5.0576e+000 2.7090e+005 +# -Range: 0-300 + +# Eu(Gly)2, Eu(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Eu+2 = Eu(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -16.5066 + -delta_h +342.929 kcal/mol + -analytic 2.6146e+001 1.0368e-002 -1.4175e+004 -4.8232e+000 1.2226e+006 +# -Range: 0-300 + +# Eu(Glyc)+, Eu(CH3OCO2)+ + + 1.0000 C2H4O3 + 1.0000 Eu+2 = Eu(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.5333 + -delta_h +279.938 kcal/mol + -analytic -1.1341e+001 1.8436e-003 -1.7310e+003 4.1823e+000 3.3141e+005 +# -Range: 0-300 + +# Eu(Glyc)2, Eu(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Eu+2 = Eu(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.757 + -delta_h +433.849 kcal/mol + -analytic 2.6027e+000 1.1080e-003 -7.8729e+003 1.8735e+000 1.1647e+006 +# -Range: 0-300 + +# Eu(Lac)+, Eu(CH3CH2OCO2)+ + + 1.0000 C3H6O3 + 1.0000 Eu+2 = Eu(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.9328 + -delta_h +288.803 kcal/mol + -analytic -6.8714e+000 3.8415e-003 -2.4462e+003 2.5210e+000 4.2462e+005 +# -Range: 0-300 + +# Eu(Lac)2, Eu(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Eu+2 = Eu(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.0656 + -delta_h +451.723 kcal/mol + -analytic 1.5690e+000 2.8366e-003 -9.6953e+003 3.0359e+000 1.4716e+006 +# -Range: 0-300 + +# Eu(Pent)+, Eu(CH3(CH2)3CO2)+ + + 1.0000 C4H9COOH + 1.0000 Eu+2 = Eu(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.8569 + -delta_h +257.888 kcal/mol + -analytic -1.8827e+001 6.5719e-003 -3.9749e+003 6.8334e+000 7.5209e+005 +# -Range: 0-300 + +# Eu(Pent)+2, Eu(CH3(CH2)3CO2)+2 + + 1.0000 C4H9COOH + 1.0000 Eu+3 = Eu(CH3(CH2)3CO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.0773 + -delta_h +282.516 kcal/mol + -analytic -3.0633e+001 1.5481e-003 -2.5917e+003 1.1399e+001 7.6469e+005 +# -Range: 0-300 + +# Eu(Pent)2+, Eu(CH3(CH2)3CO2)2+ + + 2.0000 C4H9COOH + 1.0000 Eu+3 = Eu(CH3(CH2)3CO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.9441 + -delta_h +418.206 kcal/mol + -analytic -3.7682e+001 1.0658e-002 -8.0528e+003 1.4565e+001 1.8292e+006 +# -Range: 0-300 + +# Eu(Prop)+, Eu(CH3CH2CO2)+ + + 1.0000 C2H5COOH + 1.0000 Eu+2 = Eu(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.3262 + -delta_h +246.872 kcal/mol + -analytic -1.9603e+001 2.7407e-003 -2.2921e+003 6.8757e+000 4.5820e+005 +# -Range: 0-300 + +# Eu(Prop)+2, Eu(CH3CH2CO2)+2 + + 1.0000 C2H5COOH + 1.0000 Eu+3 = Eu(CH3CH2CO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.0363 + -delta_h +270.831 kcal/mol + -analytic -1.0272e+001 1.5651e-003 -1.9970e+003 3.5396e+000 5.0897e+005 +# -Range: 0-300 + +# Eu(Prop)2, Eu(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Eu+2 = Eu(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -9.3927 + -delta_h +367.621 kcal/mol + -analytic 4.1333e-001 5.9591e-003 -1.0532e+004 2.3781e+000 1.5907e+006 +# -Range: 0-300 + +# Eu(Prop)2+, Eu(CH3CH2CO2)2+ + + 2.0000 C2H5COOH + 1.0000 Eu+3 = Eu(CH3CH2CO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.8628 + -delta_h +396.115 kcal/mol + -analytic -1.7270e+001 4.2004e-003 -4.5560e+003 5.8571e+000 1.0648e+006 +# -Range: 0-300 + +# Fe(Ala)+, Fe(C3H6NO2)+ + + 1.0000 Fe+2 + 1.0000 C3H7NO2 = Fe(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -5.4374 + -delta_h +145.225 kcal/mol + -analytic -6.8881e-001 4.8406e-003 -4.2771e+003 1.2355e+000 4.5422e+005 +# -Range: 0-300 + +# Fe(Ala)2, Fe(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Fe+2 = Fe(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -12.0822 + -delta_h +268.535 kcal/mol + -analytic 1.0817e+001 7.0057e-003 -1.1636e+004 -9.2499e-002 1.2704e+006 +# -Range: 0-300 + +# Fe(But)+, Fe(CH3(CH2)2CO2)+ + + 1.0000 Fe+2 + 1.0000 C3H7COOH = Fe(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.2003 + -delta_h +151.642 kcal/mol + -analytic -1.1468e+001 1.5002e-003 -2.0030e+003 3.6750e+000 4.8551e+005 +# -Range: 0-300 + +# Fe(But)2, Fe(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Fe+2 = Fe(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.998 + -delta_h +281.765 kcal/mol + -analytic -2.8364e+001 1.7011e-003 -6.1151e+003 1.0670e+001 1.3334e+006 +# -Range: 0-300 + +# Fe(For)+, FeCHO2+ + + 1.0000 HCOOH + 1.0000 Fe+2 = FeCHO2+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.9256 + -delta_h +125.651 kcal/mol + -analytic -4.2844e-001 -1.1907e-003 -4.0278e+002 -4.4791e-001 1.1757e+005 +# -Range: 0-300 + +# Fe(For)2, Fe(CHO2)2 + + 2.0000 HCOOH + 1.0000 Fe+2 = Fe(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.4889 + -delta_h +230.658 kcal/mol + -analytic 2.6286e+000 -3.2750e-003 -8.7717e+002 -2.3516e+000 2.3378e+005 +# -Range: 0-300 + +# Fe(Gly)+, Fe(C2H4NO2)+ + + 1.0000 C2H5NO2 + 1.0000 Fe+2 = Fe(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -5.4609 + -delta_h +134.682 kcal/mol + -analytic -1.5456e+001 3.9367e-003 -2.4338e+003 5.8876e+000 2.1566e+005 +# -Range: 0-300 + +# Fe(Gly)2, Fe(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Fe+2 = Fe(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -12.0191 + -delta_h +248.527 kcal/mol + -analytic -4.9791e+000 5.5006e-003 -7.9837e+003 3.9747e+000 7.3594e+005 +# -Range: 0-300 + +# Fe(Glyc)+, Fe(CH3OCO2)+ + + 1.0000 C2H4O3 + 1.0000 Fe+2 = Fe(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.6566 + -delta_h +179.149 kcal/mol + -analytic -1.1315e+001 -1.3546e-003 -9.1265e+002 4.0008e+000 2.8737e+005 +# -Range: 0-300 + +# Fe(Glyc)2, Fe(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Fe+2 = Fe(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -3.8197 + -delta_h +337.416 kcal/mol + -analytic -2.4214e+001 -3.9432e-003 -2.6649e+003 9.0425e+000 7.2466e+005 +# -Range: 0-300 + +# Fe(Lac)+, Fe(CH3CH2OCO2)+ + + 1.0000 C3H6O3 + 1.0000 Fe+2 = Fe(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.7453 + -delta_h +188.437 kcal/mol + -analytic -1.4649e+001 -2.7787e-004 -1.0617e+003 5.0960e+000 3.5122e+005 +# -Range: 0-300 + +# Fe(Lac)2, Fe(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Fe+2 = Fe(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -3.9788 + -delta_h +355.495 kcal/mol + -analytic -1.6235e+001 -4.1634e-005 -4.7223e+003 6.6708e+000 1.0336e+006 +# -Range: 0-300 + +# Fe(Pent)+, Fe(CH3(CH2)3CO2)+ + + 1.0000 C4H9COOH + 1.0000 Fe+2 = Fe(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.2802 + -delta_h +158.054 kcal/mol + -analytic -2.6685e+001 2.0954e-003 -2.5680e+003 9.5548e+000 6.9089e+005 +# -Range: 0-300 + +# Fe(Pent)2, Fe(CH3(CH2)3CO2)2 + + 2.0000 C4H9COOH + 1.0000 Fe+2 = Fe(CH3(CH2)3CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.1571 + -delta_h +293.990 kcal/mol + -analytic -4.2465e+001 5.3731e-003 -9.5476e+003 1.7464e+001 2.0055e+006 +# -Range: 0-300 + +# Fe(Prop)+, Fe(CH3CH2CO2)+ + + 1.0000 C2H5COOH + 1.0000 Fe+2 = Fe(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.289 + -delta_h +146.301 kcal/mol + -analytic -7.3746e+000 1.6930e-003 -2.0030e+003 2.1641e+000 4.4097e+005 +# -Range: 0-300 + +# Fe(Prop)2, Fe(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Fe+2 = Fe(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.1556 + -delta_h +271.598 kcal/mol + -analytic -1.9694e+001 2.8321e-003 -5.3596e+003 6.8142e+000 1.1417e+006 +# -Range: 0-300 + +# Formaldehyde, HCHO + + 1.0000 CH3COOH = HCHO + 0.5000 C2H4 + 0.5000 O2 + -llnl_gamma 3.0 + log_k -86.5725 + -delta_h +33.890 kcal/mol + -analytic 1.3515e+002 2.8915e-002 -2.5168e+004 -4.9725e+001 4.2808e+005 +# -Range: 0-300 + +# Formate, HCOO- + + 1.0000 HCOOH = HCOO- + 1.0000 H+ + -llnl_gamma 3.5 + log_k -3.753 + -delta_h +101.680 kcal/mol + -analytic -9.4187e+001 -3.4616e-002 1.8918e+003 3.8145e+001 2.9547e+001 +# -Range: 0-300 + +# Formic_acid, HCOOH + HCO3- + H+ 1.0000 = HCOOH + 0.5O2 + -llnl_gamma 3.0 + log_k -39.0524 + -delta_h +101.680 kcal/mol + -analytic -3.4508E+02 -4.9133E-02 -4.9396E+02 1.3024E+02 3.5416E-01 +# -Range: 0-300 + +# Gd(But)+2, Gd(CH3(CH2)2CO2)+2 + + 1.0000 Gd+3 + 1.0000 C3H7COOH = Gd(CH3(CH2)2CO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.1778 + -delta_h +294.884 kcal/mol + -analytic -9.4460e+000 2.4870e-003 -2.3699e+003 3.2918e+000 5.6419e+005 +# -Range: 0-300 + +# Gd(But)2+, Gd(CH3(CH2)2CO2)2+ + + 2.0000 C3H7COOH + 1.0000 Gd+3 = Gd(CH3(CH2)2CO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.1157 + -delta_h +424.078 kcal/mol + -analytic -1.4589e+001 7.2722e-003 -5.7356e+003 5.1448e+000 1.2310e+006 +# -Range: 0-300 + +# Gd(For)+2, GdCHO2+2 + + 1.0000 Gd+3 + 1.0000 HCOOH = GdCHO2+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.0929 + -delta_h +268.634 kcal/mol + -analytic -6.8541e-001 -3.3966e-004 -6.4856e+002 -7.2227e-002 1.8259e+005 +# -Range: 0-300 + +# Gd(For)2+, Gd(CHO2)2+ + + 2.0000 HCOOH + 1.0000 Gd+3 = Gd(CHO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -2.9562 + -delta_h +372.659 kcal/mol + -analytic -3.5152e+000 -3.2979e-003 -1.3266e+002 1.3417e-001 1.4806e+005 +# -Range: 0-300 + +# Gd(Pent)+2, Gd(CH3(CH2)3CO2)+2 + + 1.0000 C4H9COOH + 1.0000 Gd+3 = Gd(CH3(CH2)3CO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.2071 + -delta_h +301.364 kcal/mol + -analytic -2.8290e+001 2.4126e-003 -2.7617e+003 1.0531e+001 7.6352e+005 +# -Range: 0-300 + +# Gd(Pent)2+, Gd(CH3(CH2)3CO2)2+ + + 2.0000 C4H9COOH + 1.0000 Gd+3 = Gd(CH3(CH2)3CO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.1846 + -delta_h +436.320 kcal/mol + -analytic -5.3965e+001 9.5419e-003 -7.2168e+003 2.0378e+001 1.7572e+006 +# -Range: 0-300 + +# Gd(Prop)+2, GdCH3CH2CO2+2 + + 1.0000 C2H5COOH + 1.0000 Gd+3 = GdCH3CH2CO2+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.1763 + -delta_h +289.666 kcal/mol + -analytic -1.7869e+001 1.0366e-003 -1.6096e+003 6.2464e+000 4.7496e+005 +# -Range: 0-300 + +# Gd(Prop)2+, Gd(CH3CH2CO2)2+ + + 2.0000 C2H5COOH + 1.0000 Gd+3 = Gd(CH3CH2CO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.1127 + -delta_h +414.216 kcal/mol + -analytic -4.1151e+001 1.7684e-003 -3.3631e+003 1.4486e+001 9.7618e+005 +# -Range: 0-300 + +# Glutamic_acid, C5H9NO4 + + 2.5000 C2H5NO2 + 0.5000 H2O = C5H9NO4 + 1.5000 NH3 + 0.7500 O2 + -llnl_gamma 3.0 3.0 + log_k -321.9443 + -delta_h +232.000 kcal/mol + -analytic 1.3643e+002 3.2714e-002 -2.5437e+004 -4.8787e+001 7.4165e+005 +# -Range: 0-300 + +# Glutamine, C5H10N2O3 + + 2.5000 C2H5NO2 = C5H10N2O3 + 0.7500 O2 + 0.5000 H2O + 0.5000 NH3 + -llnl_gamma 3.0 + log_k +2.8622 + -delta_h +192.330 kcal/mol + -analytic 8.7755e+001 2.3462e-002 -2.1760e+004 -3.1651e+001 7.0288e+005 +# -Range: 0-300 + +# Glutarate, C5H6O4-2 + + 2.5000 CH3COOH = C5H6O4-2 + 2.0000 H+ + 1.0000 H2O + -llnl_gamma 4.0 + log_k -9.7563 + -delta_h +224.140 kcal/mol + -analytic -1.3762e+002 -7.5681e-002 1.3347e+003 5.7954e+001 2.0867e+001 +# -Range: 0-300 + +# Glutaric_acid, C5H8O4 + + 2.5000 CH3COOH = C5H8O4 + 1.0000 H2O + -llnl_gamma 3.0 + log_k -357.4964 + -delta_h +223.440 kcal/mol + -analytic -9.9184e+000 -1.0441e-002 -1.9203e+001 4.2761e+000 -2.9671e-001 +# -Range: 0-300 + +# Glycine, C2H5NO2 + + 1.0000 NH3 + 2.0000 HCO3- + 2.0000 H+ = C2H5NO2 + 1.0000 H2O + 1.5000 O2 + -llnl_gamma 3.0 + log_k -108.1715 + -delta_h +122.846 kcal/mol + -analytic -9.2863E+02 -1.5296E-01 -5.1446E+02 3.5064E+02 2.0391E-01 +# -Range: 0-300 + +# Glycolate, C2H3O3- + + 1.0000 C2H4O3 = C2H3O3- + 1.0000 H+ + -llnl_gamma 4.0 + log_k -3.8336 + -delta_h +154.700 kcal/mol + -analytic -9.9557e+001 -3.6800e-002 1.9551e+003 4.0462e+001 3.0537e+001 +# -Range: 0-300 + +# Glycolic_acid, C2H4O3 + + 2.0000 HCO3- + 2.0000 H+ = C2H4O3 + 1.5000 O2 + -llnl_gamma 3.0 + log_k -117.3507 + -delta_h +154.890 kcal/mol + -analytic -1.0189E+03 -1.6160E-01 -5.1773E+02 3.8447E+02 1.7876E-01 +# -Range: 0-300 + +# H-Adipate, C6H9O4- + + 3.0000 CH3COOH = C6H9O4- + 1.0000 H+ + 1.0000 H2O + 0.5000 O2 + -llnl_gamma 4.0 + log_k -4.4127 + -delta_h +227.130 kcal/mol + -analytic -5.8686e+001 -2.8724e-002 -1.0743e+004 2.3135e+001 -1.6761e+002 +# -Range: 0-300 + +# H-Azelate, C9H15O4- + + 4.5000 CH3COOH = C9H15O4- + 2.0000 O2 + 1.0000 H+ + 1.0000 H2O + -llnl_gamma 4.0 + log_k -4.5226 + -delta_h +240.970 kcal/mol + -analytic 2.2650e+002 2.5261e-002 -6.2618e+004 -8.1084e+001 1.3566e+006 +# -Range: 0-300 + +# H-Glutarate, C5H7O4- + + 2.5000 CH3COOH = C5H7O4- + 1.0000 H+ + 1.0000 H2O + -llnl_gamma 4.0 + log_k -4.3394 + -delta_h +223.570 kcal/mol + -analytic -4.0300e+001 -3.0858e-002 -9.3931e+001 1.7357e+001 -1.4538e+000 +# -Range: 0-300 + +# H-Malonate, C3H3O4- + + 1.5000 CH3COOH + 1.0000 O2 = C3H3O4- + 1.0000 H+ + 1.0000 H2O + -llnl_gamma 4.0 + log_k -2.8513 + -delta_h +207.850 kcal/mol + -analytic -5.6715e+000 -3.3611e-002 1.9552e+004 6.4983e+000 3.0509e+002 +# -Range: 0-300 + +# H-Oxalate, C2HO4- + + 1.5000 O2 + 1.0000 CH3COOH = C2HO4- + 1.0000 H+ + 1.0000 H2O + -llnl_gamma 4.0 + log_k -1.2703 + -delta_h +195.600 kcal/mol + -analytic 1.3266e+001 -3.3064e-002 2.8427e+004 0.0000e+000 0.0000e+000 +# -Range: 0-300 + +# H-Pimelate, C7H11O4- + + 3.5000 CH3COOH = C7H11O4- + 1.0000 H+ + 1.0000 H2O + 1.0000 O2 + -llnl_gamma 4.0 + log_k -4.486 + -delta_h +234.040 kcal/mol + -analytic -7.7415e+001 -2.6046e-002 -2.0605e+004 2.8981e+001 -3.2150e+002 +# -Range: 0-300 + +# H-Sebacate, C10H17O4- + + 5.0000 CH3COOH = C10H17O4- + 2.5000 O2 + 1.0000 H+ + 1.0000 H2O + -llnl_gamma 4.0 + log_k -4.5446 + -delta_h +246.230 kcal/mol + -analytic -1.5704e+002 -1.8900e-002 -5.1105e+004 5.4466e+001 -7.9740e+002 +# -Range: 0-300 + +# H-Suberate, C8H13O4- + + 4.0000 CH3COOH = C8H13O4- + 1.5000 O2 + 1.0000 H+ + 1.0000 H2O + -llnl_gamma 4.0 + log_k -4.508 + -delta_h +238.130 kcal/mol + -analytic -1.0933e+002 -2.4139e-002 -3.0563e+004 3.9365e+001 -4.7687e+002 +# -Range: 0-300 + +# H-Succinate, C4H5O4- + + 2.0000 CH3COOH + 0.5000 O2 = C4H5O4- + 1.0000 H+ + 1.0000 H2O + -llnl_gamma 4.0 + log_k -4.2075 + -delta_h +217.350 kcal/mol + -analytic -3.0274e+001 -3.3174e-002 1.0329e+004 1.4429e+001 1.6118e+002 +# -Range: 0-300 + +# HO2-, HO2- + + 1.0000 H2O + 0.5000 O2 = HO2- + 1.0000 H+ + -llnl_gamma 4.0 + log_k -28.3019 + -delta_h +38.320 kcal/mol + -analytic -4.1095e+001 -3.1617e-002 -7.2259e+003 1.8765e+001 -1.1274e+002 +# -Range: 0-300 + +# Heptanal, CH3(CH2)5CHO + + 2.5000 C2H4 + 1.0000 CH3COOH = CH3(CH2)5CHO + 0.5000 O2 + -llnl_gamma 3.0 + log_k -733.0243 + -delta_h +77.010 kcal/mol + -analytic -4.4470e+001 -1.5235e-002 -2.8387e+003 1.5763e+001 -4.4282e+001 +# -Range: 0-300 + +# Heptanoate, C6H13COO- + + 3.5000 CH3COOH = C6H13COO- + 2.5000 O2 + 1.0000 H+ + -llnl_gamma 4.0 + log_k -4.8928 + -delta_h +145.620 kcal/mol + -analytic -2.3984e+002 -2.7315e-002 -4.6686e+004 8.5594e+001 -7.2843e+002 +# -Range: 0-300 + +# Heptanoic_acid, C6H13COOH + + 3.5000 CH3COOH = C6H13COOH + 2.5000 O2 + -llnl_gamma 3.0 + log_k -684.8753 + -delta_h +145.080 kcal/mol + -analytic 4.8292e+002 8.0059e-002 -8.7380e+004 -1.7349e+002 2.4625e+006 +# -Range: 0-300 + +# Hexanal, CH3(CH2)4CHO + + 2.0000 C2H4 + 1.0000 CH3COOH = CH3(CH2)4CHO + 0.5000 O2 + -llnl_gamma 3.0 + log_k -623.3863 + -delta_h +72.650 kcal/mol + -analytic -3.3617e+001 -1.0435e-002 -4.8410e+003 1.1629e+001 -7.5530e+001 +# -Range: 0-300 + +# Hexanoate, C5H11COO- + + 3.0000 CH3COOH = C5H11COO- + 2.0000 O2 + 1.0000 H+ + -llnl_gamma 4.0 + log_k -4.8599 + -delta_h +139.870 kcal/mol + -analytic -2.1318e+002 -2.9283e-002 -3.6871e+004 7.6955e+001 -5.7527e+002 +# -Range: 0-300 + +# Hexanoic_acid, C5H11COOH + + 3.0000 CH3COOH = C5H11COOH + 2.0000 O2 + -llnl_gamma 3.0 + log_k -576.2928 + -delta_h +139.290 kcal/mol + -analytic 1.1076e+002 2.5510e-002 -5.4376e+004 -3.9703e+001 1.0632e+006 +# -Range: 0-300 + +# Isoleucine, C6H13NO2 + + 3.0000 C2H5NO2 + 2.0000 H2O = C6H13NO2 + 3.0000 O2 + 2.0000 NH3 + -llnl_gamma 3.0 + log_k +0.1466 + -delta_h +150.900 kcal/mol + -analytic -2.8273e+002 -1.9351e-003 -5.4209e+004 1.0027e+002 -8.4579e+002 +# -Range: 0-300 + +# K(But), K(CH3(CH2)2CO2) + + 1.0000 K+ + 1.0000 C3H7COOH = K(CH3(CH2)2CO2) + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.8078 + -delta_h +187.401 kcal/mol + -analytic 1.3634e+001 -2.1745e-003 -3.9995e+003 -3.9841e+000 4.8796e+005 +# -Range: 0-300 + +# K(But)2-, K(CH3(CH2)2CO2)2- + + 2.0000 C3H7COOH + 1.0000 K+ = K(CH3(CH2)2CO2)2- + 2.0000 H+ + -llnl_gamma 3.0 + log_k -9.9359 + -delta_h +316.310 kcal/mol + -analytic 5.5776e+001 -3.5589e-003 -1.2872e+004 -1.6024e+001 1.6171e+006 +# -Range: 0-300 + +# K(For), K(CHO2) + + 1.0000 K+ + 1.0000 HCOOH = K(CHO2) + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.7229 + -delta_h +161.151 kcal/mol + -analytic -2.4221e+000 -7.5713e-003 -6.7114e+002 1.2963e+000 -1.0472e+001 +# -Range: 0-300 + +# K(For)2-, K(CHO2)2- + + 2.0000 HCOOH + 1.0000 K+ = K(CHO2)2- + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.7757 + -delta_h +264.561 kcal/mol + -analytic -1.0611e+002 -3.9682e-002 2.1061e+003 4.1665e+001 3.2895e+001 +# -Range: 0-300 + +# K(Glyc), K(CH3OCO2) + + 1.0000 K+ + 1.0000 C2H4O3 = K(CH3OCO2) + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.8036 + -delta_h +214.171 kcal/mol + -analytic 2.8123e+001 -1.9061e-003 -3.6027e+003 -9.1691e+000 3.0378e+005 +# -Range: 0-300 + +# K(Glyc)2-, K(CH3OCO2)2- + + 2.0000 C2H4O3 + 1.0000 K+ = K(CH3OCO2)2- + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.7471 + -delta_h +370.519 kcal/mol + -analytic -2.2646e+002 -4.8542e-002 6.8259e+003 8.4988e+001 1.0658e+002 +# -Range: 0-300 + +# K(Lac), K(CH3CH2OCO2) + + 1.0000 C3H6O3 + 1.0000 K+ = K(CH3CH2OCO2) + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.8329 + -delta_h +223.541 kcal/mol + -analytic 1.4972e+001 -3.2999e-003 -3.4489e+003 -4.1956e+000 3.6756e+005 +# -Range: 0-300 + +# K(Lac)2-, K(CH3CH2OCO2)2- + + 2.0000 C3H6O3 + 1.0000 K+ = K(CH3CH2OCO2)2- + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.7955 + -delta_h +388.842 kcal/mol + -analytic 3.7819e+001 -9.5803e-003 -1.0074e+004 -9.1771e+000 1.2221e+006 +# -Range: 0-300 + +# K(Pent), K(CH3(CH2)3CO2) + + 1.0000 C4H9COOH + 1.0000 K+ = K(CH3(CH2)3CO2) + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.8371 + -delta_h +193.881 kcal/mol + -analytic 1.1271e+001 -4.4936e-004 -5.4272e+003 -2.5193e+000 7.5365e+005 +# -Range: 0-300 + +# K(Pent)2-, K(CH3(CH2)3CO2)2- + + 2.0000 C4H9COOH + 1.0000 K+ = K(CH3(CH2)3CO2)2- + 2.0000 H+ + -llnl_gamma 3.0 + log_k -10.0041 + -delta_h +328.765 kcal/mol + -analytic 7.8715e+000 -1.1792e-003 -1.3479e+004 1.7870e+000 2.0708e+006 +# -Range: 0-300 + +# K(Prop), KCH3CH2CO2 + + 1.0000 C2H5COOH + 1.0000 K+ = KCH3CH2CO2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.8664 + -delta_h +182.101 kcal/mol + -analytic 1.1437e+001 -2.2439e-003 -3.4860e+003 -3.4282e+000 4.0460e+005 +# -Range: 0-300 + +# K(Prop)2-, K(CH3CH2CO2)2- + + 2.0000 C2H5COOH + 1.0000 K+ = K(CH3CH2CO2)2- + 2.0000 H+ + -llnl_gamma 3.0 + log_k -10.0429 + -delta_h +306.125 kcal/mol + -analytic 3.7431e+001 -9.1342e-003 -1.1368e+004 -9.1819e+000 1.4324e+006 +# -Range: 0-300 + +# La(But)+2, La(CH3(CH2)2CO2)+2 + + 1.0000 La+3 + 1.0000 C3H7COOH = La(CH3(CH2)2CO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.2078 + -delta_h +300.593 kcal/mol + -analytic -1.2213e+001 7.6865e-004 -2.3803e+003 4.5583e+000 5.7748e+005 +# -Range: 0-300 + +# La(But)2+, La(CH3(CH2)2CO2)2+ + + 2.0000 C3H7COOH + 1.0000 La+3 = La(CH3(CH2)2CO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.1758 + -delta_h +430.176 kcal/mol + -analytic -2.7187e+001 3.6155e-003 -5.1320e+003 9.9375e+000 1.2081e+006 +# -Range: 0-300 + +# La(For)+2, La(CHO2)+2 + + 1.0000 La+3 + 1.0000 HCOOH = La(CHO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.123 + -delta_h +274.343 kcal/mol + -analytic 2.4425e+000 -1.1728e-003 -9.7383e+002 -9.4604e-001 2.1308e+005 +# -Range: 0-300 + +# La(For)2+, La(CHO2)2+ + + 2.0000 HCOOH + 1.0000 La+3 = La(CHO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -3.0163 + -delta_h +378.757 kcal/mol + -analytic 1.4193e+001 -2.4396e-003 -1.1566e+003 -6.0653e+000 2.1470e+005 +# -Range: 0-300 + +# La(Pent)+2, La(CH3(CH2)3CO2)+2 + + 1.0000 C4H9COOH + 1.0000 La+3 = La(CH3(CH2)3CO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.2371 + -delta_h +307.073 kcal/mol + -analytic -2.4830e+001 1.6328e-003 -3.1022e+003 9.5351e+000 7.9458e+005 +# -Range: 0-300 + +# La(Pent)2+, La(CH3(CH2)3CO2)2+ + + 2.0000 C4H9COOH + 1.0000 La+3 = La(CH3(CH2)3CO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.2447 + -delta_h +442.418 kcal/mol + -analytic -4.1413e+001 9.3380e-003 -8.0438e+003 1.6147e+001 1.8186e+006 +# -Range: 0-300 + +# La(Prop)+2, La(CH3CH2CO2)+2 + + 1.0000 C2H5COOH + 1.0000 La+3 = La(CH3CH2CO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.3764 + -delta_h +295.142 kcal/mol + -analytic -8.7100e+000 9.9977e-004 -2.3370e+003 3.2191e+000 5.2671e+005 +# -Range: 0-300 + +# La(Prop)2+, La(CH3CH2CO2)2+ + + 2.0000 C2H5COOH + 1.0000 La+3 = La(CH3CH2CO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.4829 + -delta_h +419.891 kcal/mol + -analytic -1.7985e+001 3.2712e-003 -4.8213e+003 6.3648e+000 1.0652e+006 +# -Range: 0-300 + +# Lactate, C3H5O3- + + 1.0000 C3H6O3 = C3H5O3- + 1.0000 H+ + -llnl_gamma 4.0 + log_k -3.8629 + -delta_h +164.070 kcal/mol + -analytic -8.2814e+001 -3.2149e-002 1.5440e+003 3.3680e+001 2.4117e+001 +# -Range: 0-300 + +# Lactic_acid, C3H6O3 + + 3.0000 HCO3- + 3.0000 H+ = C3H6O3 + 3.0000 O2 + -llnl_gamma 3.0 + log_k -223.4996 + -delta_h +164.000 kcal/mol + -analytic -1.9621E+03 -3.2360E-01 -5.5305E+02 7.4225E+02 -2.0548E-01 +# -Range: 0-300 + +# Leucine, C6H13NO2 + + 3.0000 C2H5NO2 + 2.0000 H2O = C6H13NO2 + 3.0000 O2 + 2.0000 NH3 + -llnl_gamma 3.0 + log_k -541.723 + -delta_h +151.070 kcal/mol + -analytic 2.4561e+002 6.5239e-002 -8.6593e+004 -8.7114e+001 2.1100e+006 +# -Range: 0-300 + +# Leucylglycine, C8H16N2O3 + + 4.0000 C2H5NO2 + 1.0000 H2O = C8H16N2O3 + 3.0000 O2 + 2.0000 NH3 + -llnl_gamma 3.0 + log_k -652.321 + -delta_h +202.660 kcal/mol + -analytic -3.3759e+002 -5.6274e-003 -5.2689e+004 1.1979e+002 -8.2207e+002 +# -Range: 0-300 + +# Malonate, C3H2O4-2 + + 1.5000 CH3COOH + 1.0000 O2 = C3H2O4-2 + 2.0000 H+ + 1.0000 H2O + -llnl_gamma 4.0 + log_k -2.8513 + -delta_h +207.850 kcal/mol + -analytic -9.9824e+001 -7.7578e-002 2.0986e+004 4.5594e+001 3.2750e+002 +# -Range: 0-300 + +# Malonic_acid, C3H4O4 + + 3.0000 HCO3- + 3.0000 H+ = C3H4O4 + 2.0000 O2 + 1.0000 H2O + -llnl_gamma 3.0 + log_k -144.1431 + -delta_h +207.870 kcal/mol + -analytic -1.2631E+03 -1.9613E-01 -5.2873E+02 4.7649E+02 -3.1921E-02 +# -Range: 0-300 + +# Methanamine, CH3NH2 + + 0.5000 NH3 + 0.5000 C2H5NH2 = CH3NH2 + -llnl_gamma 3.0 + log_k -3.7248 + -delta_h +16.320 kcal/mol + -analytic 3.6212e+000 9.9672e-004 -1.2549e+003 -1.3879e+000 -1.9583e+001 +# -Range: 0-300 + +# Methanol, CH3OH + + 0.5000 H2O + 0.5000 C2H5OH = CH3OH + -llnl_gamma 3.0 + log_k -5.8339 + -delta_h +58.870 kcal/mol + -analytic 1.0292e+001 2.0369e-003 -2.3980e+003 -3.5121e+000 -3.7422e+001 +# -Range: 0-300 + +# Methionine, C5H11NO2S +2.5000 C2H5NO2 + 1.0000 HS- + 1.0000 H+ + 0.5000 H2O = C5H11NO2S + 1.7500 O2 + 1.5000 NH3 + -llnl_gamma 3.0 + log_k -499.7659 + -delta_h +177.600 kcal/mol + -analytic -8.0509e+001 3.4730e-002 -2.3107e+004 2.2907e+001 -3.6054e+002 +# -Range: 0-300 + +# Mg(Ala)+, Mg(C3H6NO2)+ + + 1.0000 Mg+2 + 1.0000 C3H7NO2 = Mg(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -8.4047 + -delta_h +231.745 kcal/mol + -analytic 3.2275e+000 3.8767e-003 -5.7267e+003 1.9424e-001 5.2913e+005 +# -Range: 0-300 + +# Mg(Ala)2, Mg(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Mg+2 = Mg(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -17.4998 + -delta_h +352.641 kcal/mol + -analytic -2.6461e+000 5.2729e-003 -1.2622e+004 4.5793e+000 1.2982e+006 +# -Range: 0-300 + +# Mg(But)+, Mg(CH3(CH2)2CO2)+ + + 1.0000 Mg+2 + 1.0000 C3H7COOH = Mg(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.2778 + -delta_h +240.741 kcal/mol + -analytic -2.1041e+000 1.4633e-003 -3.1485e+003 6.1810e-001 5.7229e+005 +# -Range: 0-300 + +# Mg(But)2, Mg(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Mg+2 = Mg(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -8.9654 + -delta_h +370.578 kcal/mol + -analytic -2.8906e+001 1.7817e-003 -6.7997e+003 1.0694e+001 1.4036e+006 +# -Range: 0-300 + +# Mg(For)+, Mg(CHO2)+ + + 1.0000 Mg+2 + 1.0000 HCOOH = Mg(CHO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.3229 + -delta_h +215.678 kcal/mol + -analytic -3.9514e+000 -2.8298e-003 -5.6302e+002 1.0614e+000 1.5474e+005 +# -Range: 0-300 + +# Mg(For)2, Mg(CHO2)2 + + 2.0000 HCOOH + 1.0000 Mg+2 = Mg(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.2058 + -delta_h +321.177 kcal/mol + -analytic -1.9131e+001 -6.0693e-003 4.0785e+001 5.2661e+000 2.2927e+005 +# -Range: 0-300 + +# Mg(Gly)+, Mg(C2H4NO2)+ + + 1.0000 Mg+2 + 1.0000 C2H5NO2 = Mg(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -6.328 + -delta_h +225.174 kcal/mol + -analytic 2.0689e+001 7.1872e-003 -4.9739e+003 -6.9062e+000 4.1092e+005 +# -Range: 0-300 + +# Mg(Gly)2, Mg(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Mg+2 = Mg(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -13.0966 + -delta_h +340.003 kcal/mol + -analytic -2.1284e+000 6.2771e-003 -8.3120e+003 2.3697e+000 8.1724e+005 +# -Range: 0-300 + +# Mg(Glyc)+, Mg(CH3OCO2)+ + + 1.0000 Mg+2 + 1.0000 C2H4O3 = Mg(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.5039 + -delta_h +266.450 kcal/mol + -analytic 4.1719e+000 4.8995e-004 -2.4071e+003 -1.0943e+000 3.5295e+005 +# -Range: 0-300 + +# Mg(Glyc)2, Mg(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Mg+2 = Mg(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.3671 + -delta_h +424.040 kcal/mol + -analytic 1.1456e+001 1.9693e-003 -5.4799e+003 -3.5701e+000 8.7339e+005 +# -Range: 0-300 + +# Mg(Lac)+, Mg(CH3CH2OCO2)+ + + 1.0000 Mg+2 + 1.0000 C3H6O3 = Mg(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.493 + -delta_h +274.593 kcal/mol + -analytic -5.8138e+000 4.6550e-004 -2.3971e+003 2.7483e+000 3.9437e+005 +# -Range: 0-300 + +# Mg(Lac)2, Mg(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Mg+2 = Mg(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.3356 + -delta_h +440.700 kcal/mol + -analytic -9.2240e+000 7.2412e-004 -6.4088e+003 5.1184e+000 1.1140e+006 +# -Range: 0-300 + +# Mg(Pent)+, Mg(CH3(CH2)3CO2)+ + + 1.0000 C4H9COOH + 1.0000 Mg+2 = Mg(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.5571 + -delta_h +246.880 kcal/mol + -analytic -2.6885e+001 6.6381e-004 -3.2502e+003 9.9565e+000 7.4821e+005 +# -Range: 0-300 + +# Mg(Pent)2, Mg(CH3(CH2)3CO2)2 + + 2.0000 C4H9COOH + 1.0000 Mg+2 = Mg(CH3(CH2)3CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -9.4844 + -delta_h +382.313 kcal/mol + -analytic -3.1213e+001 7.2244e-003 -1.0963e+004 1.3204e+001 2.1088e+006 +# -Range: 0-300 + +# Mg(Prop)+, Mg(CH3CH2CO2)+ + + 1.0000 C2H5COOH + 1.0000 Mg+2 = Mg(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.1767 + -delta_h +235.660 kcal/mol + -analytic -1.5671e+001 -6.7187e-004 -2.0570e+003 5.4098e+000 4.6452e+005 +# -Range: 0-300 + +# Mg(Prop)2, Mg(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Mg+2 = Mg(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -8.7726 + -delta_h +360.889 kcal/mol + -analytic -1.3652e+001 3.8826e-003 -6.2937e+003 4.4524e+000 1.2312e+006 +# -Range: 0-300 + +# Mn(Ala)+, Mn(C3H6NO2)+ + + 1.0000 Mn+2 + 1.0000 C3H7NO2 = Mn(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -7.1248 + -delta_h +173.180 kcal/mol + -analytic -6.0922e+000 5.5095e-003 -4.5521e+003 3.1202e+000 4.3437e+005 +# -Range: 0-300 + +# Mn(Ala)2, Mn(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Mn+2 = Mn(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -14.6792 + -delta_h +294.245 kcal/mol + -analytic -5.0476e-001 5.7769e-003 -1.2737e+004 4.7857e+000 1.3339e+006 +# -Range: 0-300 + +# Mn(But)+, Mn(CH3(CH2)2CO2)+ + + 1.0000 Mn+2 + 1.0000 C3H7COOH = Mn(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.6079 + -delta_h +181.344 kcal/mol + -analytic -1.6910e+001 1.9388e-003 -1.9552e+003 5.6484e+000 4.7316e+005 +# -Range: 0-300 + +# Mn(But)2, Mn(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Mn+2 = Mn(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.7354 + -delta_h +310.012 kcal/mol + -analytic -1.8458e+001 3.5123e-003 -7.8343e+003 7.8894e+000 1.4636e+006 +# -Range: 0-300 + +# Mn(For)+, Mn(CHO2)+ + + 1.0000 Mn+2 + 1.0000 HCOOH = Mn(CHO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.0532 + -delta_h +155.735 kcal/mol + -analytic -5.7235e+000 -8.3722e-004 -3.0900e+002 1.5086e+000 1.0934e+005 +# -Range: 0-300 + +# Mn(For)2, Mn(CHO2)2 + + 2.0000 HCOOH + 1.0000 Mn+2 = Mn(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.7162 + -delta_h +259.601 kcal/mol + -analytic 1.2827e+001 -1.4127e-003 -2.4571e+003 -5.2411e+000 3.6438e+005 +# -Range: 0-300 + +# Mn(Gly)+, Mn(C2H4NO2)+ + + 1.0000 Mn+2 + 1.0000 C2H5NO2 = Mn(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -6.1184 + -delta_h +165.803 kcal/mol + -analytic 1.2891e+001 8.7151e-003 -4.1826e+003 -4.5776e+000 3.3412e+005 +# -Range: 0-300 + +# Mn(Gly)2, Mn(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Mn+2 = Mn(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -12.9266 + -delta_h +278.847 kcal/mol + -analytic -8.9549e+000 5.6683e-003 -8.5407e+003 5.5548e+000 8.2286e+005 +# -Range: 0-300 + +# Mn(Glyc)+, Mn(CH3OCO2)+ + + 1.0000 Mn+2 + 1.0000 C2H4O3 = Mn(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.2518 + -delta_h +208.594 kcal/mol + -analytic -7.3237e+000 7.7086e-004 -1.3628e+003 2.4657e+000 2.9532e+005 +# -Range: 0-300 + +# Mn(Glyc)2, Mn(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Mn+2 = Mn(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.2373 + -delta_h +364.736 kcal/mol + -analytic -1.7505e+001 -1.6628e-003 -4.1763e+003 7.1162e+000 8.1623e+005 +# -Range: 0-300 + +# Mn(Lac)+, Mn(CH3CH2OCO2)+ + + 1.0000 Mn+2 + 1.0000 C3H6O3 = Mn(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.4328 + -delta_h +217.756 kcal/mol + -analytic -1.6464e+001 7.1558e-004 -1.2885e+003 5.7494e+000 3.4911e+005 +# -Range: 0-300 + +# Mn(Lac)2, Mn(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Mn+2 = Mn(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.2256 + -delta_h +383.047 kcal/mol + -analytic -1.8030e+001 1.4926e-004 -5.9277e+003 8.0913e+000 1.1243e+006 +# -Range: 0-300 + +# Mn(Pent)+, Mn(CH3(CH2)3CO2)+ + + 1.0000 C4H9COOH + 1.0000 Mn+2 = Mn(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.7669 + -delta_h +187.646 kcal/mol + -analytic -3.1330e+001 2.7885e-003 -2.5476e+003 1.1193e+001 6.7589e+005 +# -Range: 0-300 + +# Mn(Pent)2, Mn(CH3(CH2)3CO2)2 + + 2.0000 C4H9COOH + 1.0000 Mn+2 = Mn(CH3(CH2)3CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -8.044 + -delta_h +322.033 kcal/mol + -analytic -2.1011e+001 8.8159e-003 -1.1958e+004 1.0527e+001 2.1730e+006 +# -Range: 0-300 + +# Mn(Prop)+, Mn(CH3CH2CO2)+ + + 1.0000 C2H5COOH + 1.0000 Mn+2 = Mn(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.6167 + -delta_h +176.112 kcal/mol + -analytic -5.3912e+000 3.1110e-003 -2.3654e+003 1.4872e+000 4.5498e+005 +# -Range: 0-300 + +# Mn(Prop)2, Mn(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Mn+2 = Mn(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.753 + -delta_h +300.037 kcal/mol + -analytic -5.4193e+000 5.1920e-003 -7.3047e+003 2.4858e+000 1.2892e+006 +# -Range: 0-300 + +# Na(But), Na(CH3(CH2)2CO2) + + 1.0000 Na+ + 1.0000 C3H7COOH = Na(CH3(CH2)2CO2) + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.788 + -delta_h +185.529 kcal/mol + -analytic 1.1463e+001 -1.9756e-003 -3.8987e+003 -3.3969e+000 5.1852e+005 +# -Range: 0-300 + +# Na(But)2-, Na(CH3(CH2)2CO2)2- + + 2.0000 C3H7COOH + 1.0000 Na+ = Na(CH3(CH2)2CO2)2- + 2.0000 H+ + -llnl_gamma 3.0 + log_k -9.8956 + -delta_h +315.475 kcal/mol + -analytic 2.9605e+001 -9.5353e-003 -1.2859e+004 -5.5837e+000 1.8051e+006 +# -Range: 0-300 + +# Na(For), Na(CHO2) + + 1.0000 Na+ + 1.0000 HCOOH = Na(CHO2) + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.7031 + -delta_h +159.279 kcal/mol + -analytic 1.9556e+001 -4.0171e-003 -1.9403e+003 -6.7907e+000 1.1139e+005 +# -Range: 0-300 + +# Na(For)2-, Na(CHO2)2- + + 2.0000 HCOOH + 1.0000 Na+ = Na(CHO2)2- + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.7362 + -delta_h +263.725 kcal/mol + -analytic -1.6907e+002 -4.9200e-002 4.7499e+003 6.4687e+001 7.4168e+001 +# -Range: 0-300 + +# Na(Glyc), Na(CH3OCO2) + + 1.0000 Na+ + 1.0000 C2H4O3 = Na(CH3OCO2) + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.7838 + -delta_h +212.299 kcal/mol + -analytic 6.5651e+000 -4.5298e-003 -2.4464e+003 -1.5701e+000 2.7550e+005 +# -Range: 0-300 + +# Na(Glyc)2-, Na(CH3OCO2)2- + + 2.0000 C2H4O3 + 1.0000 Na+ = Na(CH3OCO2)2- + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.7076 + -delta_h +369.684 kcal/mol + -analytic -2.9181e+002 -5.8674e-002 9.4836e+003 1.0904e+002 1.4807e+002 +# -Range: 0-300 + +# Na(Lac), Na(CH3CH2OCO2) + + 1.0000 Na+ + 1.0000 C3H6O3 = Na(CH3CH2OCO2) + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.8131 + -delta_h +221.669 kcal/mol + -analytic -8.9871e+000 -6.2002e-003 -2.1368e+003 4.2449e+000 3.2856e+005 +# -Range: 0-300 + +# Na(Lac)2-, Na(CH3CH2OCO2)2- + + 2.0000 C3H6O3 + 1.0000 Na+ = Na(CH3CH2OCO2)2- + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.7559 + -delta_h +388.006 kcal/mol + -analytic 5.9524e+001 -8.7468e-003 -1.2721e+004 -1.5993e+001 1.5628e+006 +# -Range: 0-300 + +# Na(Pent), Na(CH3(CH2)3CO2) + + 1.0000 C4H9COOH + 1.0000 Na+ = Na(CH3(CH2)3CO2) + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.8173 + -delta_h +192.009 kcal/mol + -analytic 8.1540e+000 -4.2441e-004 -5.2875e+003 -1.5765e+000 7.8307e+005 +# -Range: 0-300 + +# Na(Pent)2-, Na(CH3(CH2)3CO2)2- + + 2.0000 C4H9COOH + 1.0000 Na+ = Na(CH3(CH2)3CO2)2- + 2.0000 H+ + -llnl_gamma 3.0 + log_k -9.9645 + -delta_h +327.929 kcal/mol + -analytic 3.8577e+001 7.5820e-004 -1.6661e+004 -8.2211e+000 2.4438e+006 +# -Range: 0-300 + +# Na(Prop), Na(CH3CH2CO2) + + 1.0000 C2H5COOH + 1.0000 Na+ = Na(CH3CH2CO2) + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.8466 + -delta_h +180.229 kcal/mol + -analytic 1.7028e+000 -3.1352e-003 -2.9697e+003 -1.0967e-001 4.1170e+005 +# -Range: 0-300 + +# Na(Prop)2-, Na(CH3CH2CO2)2- + + 2.0000 C2H5COOH + 1.0000 Na+ = Na(CH3CH2CO2)2- + 2.0000 H+ + -llnl_gamma 3.0 + log_k -10.0026 + -delta_h +305.289 kcal/mol + -analytic 6.6077e+001 -6.9347e-003 -1.4292e+004 -1.8630e+001 1.7811e+006 +# -Range: 0-300 + +# Ni(Ala)+, Ni(C3H6NO2)+ + + 1.0000 Ni+2 + 1.0000 C3H7NO2 = Ni(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.5249 + -delta_h +137.131 kcal/mol + -analytic 1.1604e+000 4.6374e-003 -4.1009e+003 7.4132e-001 4.3245e+005 +# -Range: 0-300 + +# Ni(Ala)2, Ni(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Ni+2 = Ni(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -10.2291 + -delta_h +262.972 kcal/mol + -analytic 3.1888e+001 9.4817e-003 -1.1655e+004 -8.0444e+000 1.2513e+006 +# -Range: 0-300 + +# Ni(But)+, Ni(CH3(CH2)2CO2)+ + + 1.0000 Ni+2 + 1.0000 C3H7COOH = Ni(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.0676 + -delta_h +143.687 kcal/mol + -analytic -1.1210e+001 7.7237e-004 -1.8584e+003 3.5695e+000 4.7362e+005 +# -Range: 0-300 + +# Ni(But)2, Ni(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Ni+2 = Ni(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.7459 + -delta_h +274.625 kcal/mol + -analytic -3.4716e+000 4.8213e-003 -6.7033e+003 1.1666e+000 1.3261e+006 +# -Range: 0-300 + +# Ni(For)+, Ni(CHO2)+ + + 1.0000 Ni+2 + 1.0000 HCOOH = Ni(CHO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.8831 + -delta_h +117.573 kcal/mol + -analytic -4.4750e-001 -1.7720e-003 -2.1850e+002 -5.1560e-001 9.8346e+004 +# -Range: 0-300 + +# Ni(For)2, Ni(CHO2)2 + + 2.0000 HCOOH + 1.0000 Ni+2 = Ni(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.4061 + -delta_h +223.287 kcal/mol + -analytic -1.1886e+001 -5.7362e-003 6.8286e+002 2.3397e+000 9.9533e+004 +# -Range: 0-300 + +# Ni(Gly)+, Ni(C2H4NO2)+ + + 1.0000 Ni+2 + 1.0000 C2H5NO2 = Ni(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.6482 + -delta_h +129.289 kcal/mol + -analytic -4.6499e+000 4.5579e-003 -2.3704e+003 1.9662e+000 2.4331e+005 +# -Range: 0-300 + +# Ni(Gly)2, Ni(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Ni+2 = Ni(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -8.5065 + -delta_h +246.055 kcal/mol + -analytic 7.2186e-001 5.9661e-003 -6.4762e+003 1.3110e+000 6.6544e+005 +# -Range: 0-300 + +# Ni(Glyc)+, Ni(CH3OCO2)+ + + 1.0000 Ni+2 + 1.0000 C2H4O3 = Ni(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.5738 + -delta_h +171.125 kcal/mol + -analytic -1.0297e+000 -1.2447e-004 -1.2044e+003 1.0906e-001 2.9085e+005 +# -Range: 0-300 + +# Ni(Glyc)2, Ni(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Ni+2 = Ni(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -3.657 + -delta_h +330.154 kcal/mol + -analytic -1.0354e+001 -1.4250e-003 -2.4189e+003 3.2017e+000 6.5173e+005 +# -Range: 0-300 + +# Ni(Lac)+, Ni(CH3CH2OCO2)+ + + 1.0000 Ni+2 + 1.0000 C3H6O3 = Ni(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.2731 + -delta_h +179.581 kcal/mol + -analytic -5.3952e+000 3.0639e-004 -1.6023e+003 1.7361e+000 3.6640e+005 +# -Range: 0-300 + +# Ni(Lac)2, Ni(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Ni+2 = Ni(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.7961 + -delta_h +346.896 kcal/mol + -analytic 1.3452e+001 3.7748e-003 -5.8913e+003 -4.5655e+000 1.0409e+006 +# -Range: 0-300 + +# Ni(Pent)+, Ni(CH3(CH2)3CO2)+ + + 1.0000 C4H9COOH + 1.0000 Ni+2 = Ni(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.127 + -delta_h +150.126 kcal/mol + -analytic -1.8027e+001 2.5673e-003 -2.8802e+003 6.4190e+000 7.0514e+005 +# -Range: 0-300 + +# Ni(Pent)2, Ni(CH3(CH2)3CO2)2 + + 2.0000 C4H9COOH + 1.0000 Ni+2 = Ni(CH3(CH2)3CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.8741 + -delta_h +286.892 kcal/mol + -analytic -1.4118e+001 9.0210e-003 -1.0307e+004 6.7035e+000 2.0075e+006 +# -Range: 0-300 + +# Ni(Prop)+, Ni(CH3CH2CO2)+ + + 1.0000 C2H5COOH + 1.0000 Ni+2 = Ni(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.4561 + -delta_h +137.936 kcal/mol + -analytic -7.2594e+000 1.0617e-003 -1.9069e+003 2.0708e+000 4.2443e+005 +# -Range: 0-300 + +# Ni(Prop)2, Ni(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Ni+2 = Ni(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.4532 + -delta_h +263.708 kcal/mol + -analytic -3.7965e+001 -1.2697e-004 -3.6918e+003 1.2846e+001 9.9382e+005 +# -Range: 0-300 + +# Nonanal, CH3(CH2)7CHO + + 3.5000 C2H4 + 1.0000 CH3COOH = CH3(CH2)7CHO + 0.5000 O2 + -llnl_gamma 3.0 + log_k -949.8594 + -delta_h +89.060 kcal/mol + -analytic -6.6011e+001 -2.4799e-002 1.8885e+003 2.3966e+001 2.9487e+001 +# -Range: 0-300 + +# Nonanoate, C9H17O2- + + 4.5000 CH3COOH = C9H17O2- + 3.5000 O2 + 1.0000 H+ + -llnl_gamma 4.0 + log_k -4.728 + -delta_h +156.990 kcal/mol + -analytic -2.9242e+002 -2.3233e-002 -6.6303e+004 1.0260e+002 -1.0345e+003 +# -Range: 0-300 + +# Nonanoic_acid, C9H18O2 + + 4.5000 CH3COOH = C9H18O2 + 3.5000 O2 + -llnl_gamma 3.0 + log_k -902.1429 + -delta_h +156.530 kcal/mol + -analytic 7.6545e+002 1.2327e-001 -1.2782e+005 -2.7455e+002 3.7974e+006 +# -Range: 0-300 + +# Octanal, CH3(CH2)6CHO + + 3.0000 C2H4 + 1.0000 CH3COOH = CH3(CH2)6CHO + 0.5000 O2 + -llnl_gamma 3.0 + log_k -841.0644 + -delta_h +83.550 kcal/mol + -analytic -5.5236e+001 -2.0015e-002 -3.6255e+002 1.9863e+001 -5.6412e+000 +# -Range: 0-300 + +# Octanoate, C7H15COO- + + 4.0000 CH3COOH = C7H15COO- + 3.0000 O2 + 1.0000 H+ + -llnl_gamma 4.0 + log_k -4.8965 + -delta_h +151.580 kcal/mol + -analytic -2.6026e+002 -2.5391e-002 -5.6736e+004 9.2101e+001 -8.8524e+002 +# -Range: 0-300 + +# Octanoic_acid, C7H15COOH + + 4.0000 CH3COOH = C7H15COOH + 3.0000 O2 + -llnl_gamma 3.0 + log_k -793.3332 + -delta_h +151.050 kcal/mol + -analytic -1.9247e+001 1.0829e-002 -7.1544e+004 7.6349e+000 1.0441e+006 +# -Range: 0-300 + +# Oxalate, C2O4-2 + + 1.5000 O2 + 1.0000 CH3COOH = C2O4-2 + 2.0000 H+ + 1.0000 H2O + -llnl_gamma 4.0 + log_k -1.2703 + -delta_h +195.600 kcal/mol + -analytic -6.1367e+001 -6.7813e-002 2.9725e+004 3.0857e+001 4.6385e+002 +# -Range: 0-300 + +# Oxalic_acid, C2H2O4 + + 2.0000 HCO3- + 2.0000 H+ = C2H2O4 + 0.5000 O2 + 1.0000 H2O + -llnl_gamma 3.0 + log_k -41.9377 + -delta_h +194.580 kcal/mol + -analytic -3.4531E+02 -3.8017E-02 -4.9420E+02 1.2783E+02 3.4954E-01 +# -Range: 0-300 + +# Pb(Ala)+, Pb(C3H6NO2)+ + + 1.0000 Pb+2 + 1.0000 C3H7NO2 = Pb(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -5.3649 + -delta_h +120.275 kcal/mol + -analytic -2.6624e+001 4.7189e-003 -2.0605e+003 9.9803e+000 1.8534e+005 +# -Range: 0-300 + +# Pb(Ala)2, Pb(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Pb+2 = Pb(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -12.4897 + -delta_h +239.191 kcal/mol + -analytic -9.5305e+000 7.6294e-006 -1.1822e+004 9.6291e+000 1.1454e+006 +# -Range: 0-300 + +# Pb(But)+, Pb(CH3(CH2)2CO2)+ + + 1.0000 Pb+2 + 1.0000 C3H7COOH = Pb(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.0075 + -delta_h +126.856 kcal/mol + -analytic -2.1474e+001 2.8958e-003 -8.4396e+002 6.9308e+000 2.9372e+005 +# -Range: 0-300 + +# Pb(But)2, Pb(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Pb+2 = Pb(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.6359 + -delta_h +253.472 kcal/mol + -analytic 2.0254e+001 4.4997e-003 -9.9101e+003 -4.4607e+000 1.4291e+006 +# -Range: 0-300 + +# Pb(For)+, Pb(CHO2)+ + + 1.0000 Pb+2 + 1.0000 HCOOH = Pb(CHO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.8633 + -delta_h +100.688 kcal/mol + -analytic 6.0621e+000 1.9339e-003 -3.7110e+002 -2.9296e+000 -5.7925e+000 +# -Range: 0-300 + +# Pb(For)2, Pb(CHO2)2 + + 2.0000 HCOOH + 1.0000 Pb+2 = Pb(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.3658 + -delta_h +202.038 kcal/mol + -analytic 2.6259e+001 -4.0425e-003 -3.3586e+003 -8.4717e+000 2.5027e+005 +# -Range: 0-300 + +# Pb(Gly)+, Pb(C2H4NO2)+ + + 1.0000 Pb+2 + 1.0000 C2H5NO2 = Pb(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.3086 + -delta_h +112.312 kcal/mol + -analytic -1.8673e+001 6.5915e-003 -1.1000e+003 6.3328e+000 3.8522e+004 +# -Range: 0-300 + +# Pb(Gly)2, Pb(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Pb+2 = Pb(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -10.6968 + -delta_h +222.992 kcal/mol + -analytic 8.2909e+000 3.4522e-003 -9.2596e+003 1.1906e+000 7.2077e+005 +# -Range: 0-300 + +# Pb(Glyc)+, Pb(CH3OCO2)+ + + 1.0000 Pb+2 + 1.0000 C2H4O3 = Pb(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.5335 + -delta_h +154.267 kcal/mol + -analytic -1.4773e+001 6.3698e-004 -2.3399e+002 5.0111e+000 1.2864e+005 +# -Range: 0-300 + +# Pb(Glyc)2, Pb(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Pb+2 = Pb(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -3.5873 + -delta_h +308.946 kcal/mol + -analytic 1.1096e+001 -3.0559e-003 -5.7676e+003 -1.2814e+000 7.7865e+005 +# -Range: 0-300 + +# Pb(Lac)+, Pb(CH3CH2OCO2)+ + + 1.0000 Pb+2 + 1.0000 C3H6O3 = Pb(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.5833 + -delta_h +163.610 kcal/mol + -analytic -1.3871e+001 2.6871e-003 -5.0054e+002 4.4527e+000 1.9242e+005 +# -Range: 0-300 + +# Pb(Lac)2, Pb(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Pb+2 = Pb(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -3.676 + -delta_h +327.120 kcal/mol + -analytic -4.4899e+000 -2.4870e-003 -6.4849e+003 4.8300e+000 1.0115e+006 +# -Range: 0-300 + +# Pb(Pent)+, Pb(CH3(CH2)3CO2)+ + + 1.0000 C4H9COOH + 1.0000 Pb+2 = Pb(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.0471 + -delta_h +133.322 kcal/mol + -analytic -2.4746e+001 5.6511e-003 -1.9305e+003 8.3485e+000 5.2061e+005 +# -Range: 0-300 + +# Pb(Pent)2, Pb(CH3(CH2)3CO2)2 + + 2.0000 C4H9COOH + 1.0000 Pb+2 = Pb(CH3(CH2)3CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.7246 + -delta_h +265.793 kcal/mol + -analytic -2.7005e+001 3.4894e-003 -1.1468e+004 1.4273e+001 1.9937e+006 +# -Range: 0-300 + +# Pb(Prop)+, Pb(CH3CH2CO2)+ + + 1.0000 C2H5COOH + 1.0000 Pb+2 = Pb(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.5567 + -delta_h +122.252 kcal/mol + -analytic -1.6614e+001 2.8882e-003 -8.1215e+002 5.2485e+000 2.6253e+005 +# -Range: 0-300 + +# Pb(Prop)2, Pb(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Pb+2 = Pb(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.1631 + -delta_h +244.164 kcal/mol + -analytic -8.3280e+000 2.5204e-004 -6.9233e+003 5.1398e+000 1.1223e+006 +# -Range: 0-300 + +# Pentanal, CH3(CH2)3CHO + + 1.5000 C2H4 + 1.0000 CH3COOH = CH3(CH2)3CHO + 0.5000 O2 + -llnl_gamma 3.0 + log_k -514.6206 + -delta_h +67.100 kcal/mol + -analytic -2.2868e+001 -5.6572e-003 -7.1000e+003 7.5357e+000 -1.1078e+002 +# -Range: 0-300 + +# Pentanoate, C4H9COO- + + 1.0000 C4H9COOH = C4H9COO- + 1.0000 H+ + -llnl_gamma 4.0 + log_k -4.8452 + -delta_h +134.380 kcal/mol + -analytic -7.1959e+001 -2.5255e-002 1.5595e+003 2.8045e+001 2.4355e+001 +# -Range: 0-300 + +# Pentanoic_acid, C4H9COOH + + 5.0000 HCO3- + 5.0000 H+ = C4H9COOH + 6.5000 O2 + -llnl_gamma 3.0 + log_k -467.5638 + -delta_h +133.690 kcal/mol + -analytic -4.1508E+03 -7.0450E-01 -6.2821E+02 1.5740E+03 -6.3823E-01 +# -Range: 0-300 + +# Phenol, C6H5OH + + 6.0000 HCO3- + 6.0000 H+ = C6H5OH + 7.0000 O2 + 3.0000 H2O + -llnl_gamma 3.0 + log_k -503.3718 + -delta_h +36.640 kcal/mol + -analytic -4.4638E+03 -7.4406E-01 -6.3959E+02 1.6908E+03 -7.2665E-01 +# -Range: 0-300 + +# Phenylalanine, C9H11NO2 + + 4.5000 C2H5NO2 = C9H11NO2 + 3.5000 NH3 + 3.2500 O2 + 0.5000 H2O + -llnl_gamma 3.0 + log_k -715.0646 + -delta_h +110.080 kcal/mol + -analytic 4.3141e+002 9.9794e-002 -1.0397e+005 -1.5181e+002 3.1041e+006 +# -Range: 0-300 + +# Pimelate, C7H10O4-2 + + 3.5000 CH3COOH = C7H10O4-2 + 2.0000 H+ + 1.0000 H2O + 1.0000 O2 + -llnl_gamma 4.0 + log_k -4.486 + -delta_h +234.040 kcal/mol + -analytic -1.8597e+002 -7.3478e-002 -1.8772e+004 7.3883e+001 -2.9286e+002 +# -Range: 0-300 + +# Pimelic_acid, C7H12O4 + + 3.5000 CH3COOH = C7H12O4 + 1.0000 H2O + 1.0000 O2 + -llnl_gamma 3.0 + log_k -575.0718 + -delta_h +253.720 kcal/mol + -analytic -8.7817e+001 -1.7044e-002 -1.9448e+004 3.2348e+001 -3.0344e+002 +# -Range: 0-300 + +# Propanal, CH3CH2CHO + + 1.0000 CH3COOH + 0.5000 C2H4 = CH3CH2CHO + 0.5000 O2 + -llnl_gamma 3.0 + log_k -296.0849 + -delta_h +57.360 kcal/mol + -analytic -1.2713e+000 3.9198e-003 -1.1322e+004 -6.8971e-001 -1.7667e+002 +# -Range: 0-300 + +# Propane, C3H8 + + 1.5000 C2H6 + 0.2500 O2 = C3H8 + 0.5000 H2O + -llnl_gamma 3.0 + log_k -363.0881 + -delta_h +30.490 kcal/mol + -analytic -6.4646e+001 -1.3427e-002 9.8352e+003 2.3379e+001 -3.1351e+005 +# -Range: 0-300 + +#C7H8 from J.Thom + CH4 + C6H6 = C7H8 + H2 + -llnl_gamma 3.0 + log_k -7.82476 + -analytic -6.78979e1 -1.31838e-2 -1.34773e0 2.58679e1 9.83945e-1 +# -Range: 0-300 + +# Propanoate, C2H5COO- + + 1.0000 C2H5COOH = C2H5COO- + 1.0000 H+ + -llnl_gamma 4.0 + log_k -4.8892 + -delta_h +122.630 kcal/mol + -analytic -9.5201e+001 -3.2154e-002 2.0655e+003 3.7566e+001 3.2258e+001 +# -Range: 0-300 + +# C2H5COOH, C2H5COOH + + 3.0000 HCO3- + 3.0000 H+ = C2H5COOH + 3.5000 O2 + -llnl_gamma 3.0 + log_k -250.1276 + -delta_h +122.470 kcal/mol + -analytic -2.2143E+03 -3.6918E-01 -5.6115E+02 8.3892E+02 -1.6485E-01 +# -Range: 0-300 + +# Sebacate, C10H16O4-2 + + 5.0000 CH3COOH = C10H16O4-2 + 2.5000 O2 + 2.0000 H+ + 1.0000 H2O + -llnl_gamma 4.0 + log_k -4.5446 + -delta_h +246.230 kcal/mol + -analytic -2.7931e+002 -6.9587e-002 -4.8910e+004 1.0481e+002 -7.6312e+002 +# -Range: 0-300 + +# Sebacic_acid, C10H18O4 + + 5.0000 CH3COOH = C10H18O4 + 2.5000 O2 + 1.0000 H2O + -llnl_gamma 3.0 + log_k -904.7629 + -delta_h +246.000 kcal/mol + -analytic -2.2715e+002 -2.7047e-002 -4.8330e+004 8.1858e+001 -7.5408e+002 +# -Range: 0-300 + +# Serine, C3H7NO3 + + 1.5000 C2H5NO2 + 0.5000 H2O = C3H7NO3 + 0.5000 NH3 + 0.2500 O2 + -llnl_gamma 3.0 + log_k -189.3549 + -delta_h +170.800 kcal/mol + -analytic -3.4133e+001 -7.9911e-005 -6.6066e+003 1.1810e+001 -1.0308e+002 +# -Range: 0-300 + +# Sr(Ala)+, Sr(C3H6NO2)+ + + 1.0000 Sr+2 + 1.0000 C3H7NO2 = Sr(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -9.6244 + -delta_h +247.624 kcal/mol + -analytic -1.5372e-001 6.3659e-003 -5.3387e+003 9.4940e-001 3.7366e+005 +# -Range: 0-300 + +# Sr(Ala)2, Sr(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Sr+2 = Sr(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -19.7391 + -delta_h +363.933 kcal/mol + -analytic 2.2701e+001 5.7649e-003 -1.5582e+004 -2.6780e+000 1.3116e+006 +# -Range: 0-300 + +# Sr(But)+, Sr(CH3(CH2)2CO2)+ + + 1.0000 Sr+2 + 1.0000 C3H7COOH = Sr(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.6876 + -delta_h +257.725 kcal/mol + -analytic 3.9063e+000 4.6099e-003 -3.2349e+003 -1.7801e+000 4.7152e+005 +# -Range: 0-300 + +# Sr(But)2, Sr(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Sr+2 = Sr(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -9.716 + -delta_h +383.903 kcal/mol + -analytic -7.5798e+000 1.7956e-003 -9.0604e+003 4.8509e+000 1.3997e+006 +# -Range: 0-300 + +# Sr(For)+, Sr(CHO2)+ + + 1.0000 Sr+2 + 1.0000 HCOOH = Sr(CHO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.3632 + -delta_h +233.167 kcal/mol + -analytic -7.7187e+000 -1.6025e-003 -1.4308e+002 2.3659e+000 4.1368e+004 +# -Range: 0-300 + +# Sr(For)2, Sr(CHO2)2 + + 2.0000 HCOOH + 1.0000 Sr+2 = Sr(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.2857 + -delta_h +335.415 kcal/mol + -analytic 1.2568e+001 -4.6580e-003 -2.6237e+003 -4.2863e+000 2.6225e+005 +# -Range: 0-300 + +# Sr(Gly)+, Sr(C2H4NO2)+ + + 1.0000 Sr+2 + 1.0000 C2H5NO2 = Sr(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -8.8283 + -delta_h +239.307 kcal/mol + -analytic 2.8102e+000 7.4407e-003 -4.2138e+003 -8.6544e-001 2.1596e+005 +# -Range: 0-300 + +# Sr(Gly)2, Sr(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Sr+2 = Sr(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -18.1764 + -delta_h +347.420 kcal/mol + -analytic -2.8343e+001 -5.5578e-004 -9.2508e+003 1.3694e+001 6.6583e+005 +# -Range: 0-300 + +# Sr(Glyc)+, Sr(CH3OCO2)+ + + 1.0000 Sr+2 + 1.0000 C2H4O3 = Sr(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.5237 + -delta_h +286.078 kcal/mol + -analytic -6.4133e+000 5.4199e-004 -1.3135e+003 2.2348e+000 2.3242e+005 +# -Range: 0-300 + +# Sr(Glyc)2, Sr(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Sr+2 = Sr(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.3971 + -delta_h +441.109 kcal/mol + -analytic 1.3286e+001 -5.0599e-004 -5.9522e+003 -3.1148e+000 8.1395e+005 +# -Range: 0-300 + +# Sr(Lac)+, Sr(CH3CH2OCO2)+ + + 1.0000 Sr+2 + 1.0000 C3H6O3 = Sr(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.8829 + -delta_h +295.697 kcal/mol + -analytic -4.0445e+000 1.9255e-003 -1.8712e+003 1.2700e+000 3.3209e+005 +# -Range: 0-300 + +# Sr(Lac)2, Sr(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Sr+2 = Sr(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -6.0561 + -delta_h +459.421 kcal/mol + -analytic -1.4468e+001 -2.5097e-003 -6.2399e+003 7.4467e+000 1.0390e+006 +# -Range: 0-300 + +# Sr(Pent)+, Sr(CH3(CH2)3CO2)+ + Sr+2 + 1.0000 C4H9COOH = Sr(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -5.0475 + -delta_h +263.755 kcal/mol + -analytic -1.6735e+001 4.7533e-003 -3.4901e+003 5.9457e+000 6.4784e+005 +# -Range: 0-300 + +# Sr(Pent)2, Sr(CH3(CH2)3CO2)2 + + 2.0000 C4H9COOH + 1.0000 Sr+2 = Sr(CH3(CH2)3CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -10.3845 + -delta_h +395.432 kcal/mol + -analytic -2.1107e+001 5.6147e-003 -1.2655e+004 1.1415e+001 2.0705e+006 +# -Range: 0-300 + +# Sr(Prop)+, Sr(CH3CH2CO2)+ + Sr+2 + 1.0000 C2H5COOH = Sr(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.6568 + -delta_h +252.548 kcal/mol + -analytic -6.6891e+000 2.5586e-003 -2.4244e+003 2.0550e+000 3.8526e+005 +# -Range: 0-300 + +# Sr(Prop)2, Sr(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Sr+2 = Sr(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -9.653 + -delta_h +374.036 kcal/mol + -analytic -1.7427e+001 2.9439e-004 -7.2086e+003 7.6682e+000 1.1487e+006 +# -Range: 0-300 + +# Suberate, C8H12O4-2 + + 4.0000 CH3COOH = C8H12O4-2 + 2.0000 H+ + 1.5000 O2 + 1.0000 H2O + -llnl_gamma 4.0 + log_k -4.508 + -delta_h +238.130 kcal/mol + -analytic -2.2072e+002 -7.2265e-002 -2.8694e+004 8.5459e+001 -4.4768e+002 +# -Range: 0-300 + +# Suberic_acid, C8H14O4 + + 4.0000 CH3COOH = C8H14O4 + 1.5000 O2 + 1.0000 H2O + -llnl_gamma 3.0 + log_k -685.0983 + -delta_h +237.760 kcal/mol + -analytic 3.0275e+002 3.8350e-002 -5.4760e+004 -1.0730e+002 1.5882e+006 +# -Range: 0-300 + +# Succinate, C4H4O4-2 + + 2.0000 CH3COOH + 0.5000 O2 = C4H4O4-2 + 2.0000 H+ + 1.0000 H2O + -llnl_gamma 4.0 + log_k -4.2075 + -delta_h +217.350 kcal/mol + -analytic -1.2187e+002 -7.6672e-002 1.1465e+004 5.2865e+001 1.7894e+002 +# -Range: 0-300 + +# Succinic_acid, C4H6O4 + + 4.0000 HCO3- + 4.0000 H+ = C4H6O4 + 1.0000 H2O + 3.5000 O2 + -llnl_gamma 3.0 + log_k -249.5736 + -delta_h +218.000 kcal/mol + -analytic -2.2145E+03 -3.6471E-01 -5.6115E+02 8.3864E+02 -1.6486E-01 +# -Range: 0-300 + +# Threonine, C4H9NO3 + + 2.0000 C2H5NO2 + 1.0000 H2O = C4H9NO3 + 1.0000 NH3 + 1.0000 O2 + -llnl_gamma 3.0 + log_k -298.0694 + -delta_h +179.100 kcal/mol + -analytic -1.0140e+002 6.4713e-004 -2.0508e+004 3.5679e+001 -3.1999e+002 +# -Range: 0-300 + +# Toluene, C6H5CH3 + + 7.0000 HCO3- + 7.0000 H+ = C6H5CH3 + 9.0000 O2 + 3.0000 H2O + -llnl_gamma 3.0 + log_k -643.4017 + -delta_h -3.28 kcal/mol + -analytic -5.7062E+03 -9.5845E-01 -6.8381E+02 2.1621E+03 -1.1553E+00 +# -Range: 0-300 + +# Tryptophan, C11H12N2O2 + + 5.5000 C2H5NO2 = C11H12N2O2 + 3.5000 NH3 + 3.2500 O2 + 2.5000 H2O + -llnl_gamma 3.0 + log_k -821.6547 + -delta_h +97.800 kcal/mol + -analytic 2.0110e+002 6.4379e-002 -9.2769e+004 -6.7930e+001 2.8656e+006 +# -Range: 0-300 + +# Tyrosine, C9H11NO3 + + 4.5000 C2H5NO2 = C9H11NO3 + 3.5000 NH3 + 2.7500 O2 + 0.5000 H2O + -llnl_gamma 3.0 + log_k -685.9078 + -delta_h +157.400 kcal/mol + -analytic 8.1097e+001 4.1846e-002 -7.3858e+004 -2.6230e+001 1.7718e+006 +# -Range: 0-300 + +# Undecanoate, C11H21O2- + + 5.5000 CH3COOH = C11H21O2- + 4.5000 O2 + 1.0000 H+ + -llnl_gamma 4.0 + log_k -4.9258 + -delta_h +168.370 kcal/mol + -analytic -3.4192e+002 -1.8413e-002 -8.6143e+004 1.1839e+002 -1.3441e+003 +# -Range: 0-300 + +# Undecanoic_acid, C11H22O2 + + 5.5000 CH3COOH = C11H22O2 + 4.5000 O2 + -llnl_gamma 3.0 + log_k -1119.4911 + -delta_h +167.870 kcal/mol + -analytic -3.8607e+002 -2.5829e-002 -8.4510e+004 1.3690e+002 -1.3186e+003 +# -Range: 0-300 + +# Urea, (NH2)2CO + + 2.0000 NH3 + 1.0000 HCO3- + 1.0000 H+ = (NH2)2CO + 2.0000 H2O + -llnl_gamma 3.0 + log_k -NH3(aq) + -delta_h +48.720 kcal/mol + -analytic 1.0904e+002 3.5979e-002 -6.9287e+002 -4.4776e+001 -1.0844e+001 +# -Range: 0-300 + +# Valine, C5H11NO2 + + 2.5000 C2H5NO2 + 1.5000 H2O = C5H11NO2 + 2.2500 O2 + 1.5000 NH3 + -llnl_gamma 3.0 + log_k +8.7263 + -delta_h +147.300 kcal/mol + -analytic 3.7382e+001 2.7415e-002 -5.6188e+004 -1.2674e+001 1.1178e+006 +# -Range: 0-300 + +# Yb(But)+2, Yb(CH3(CH2)2CO2)+2 + + 1.0000 Yb+3 + 1.0000 C3H7COOH = Yb(CH3(CH2)2CO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.1382 + -delta_h +291.999 kcal/mol + -analytic -1.2860e+001 1.7057e-003 -2.0611e+003 4.3737e+000 5.6186e+005 +# -Range: 0-300 + +# Yb(But)2+, Yb(CH3(CH2)2CO2)2+ + + 2.0000 C3H7COOH + 1.0000 Yb+3 = Yb(CH3(CH2)2CO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.046 + -delta_h +422.417 kcal/mol + -analytic -2.4830e+001 4.6045e-003 -5.0416e+003 8.6785e+000 1.2339e+006 +# -Range: 0-300 + +# Yb(For)+2, Yb(CHO2)+2 + + 1.0000 Yb+3 + 1.0000 HCOOH = Yb(CHO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.0533 + -delta_h +265.749 kcal/mol + -analytic -4.3955e+000 -1.0863e-003 -2.9561e+002 1.0868e+000 1.7552e+005 +# -Range: 0-300 + +# Yb(For)2+, Yb(CHO2)2+ + + 2.0000 HCOOH + 1.0000 Yb+3 = Yb(CHO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -2.8858 + -delta_h +370.998 kcal/mol + -analytic 1.6276e+000 -3.1580e-003 -1.1548e+002 -2.0889e+000 1.7727e+005 +# -Range: 0-300 + +# Yb(Pent)+2, Yb(CH3(CH2)3CO2)+2 + Yb+3 + 1.0000 C4H9COOH = Yb(CH3(CH2)3CO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.1675 + -delta_h +298.479 kcal/mol + -analytic -2.3047e+001 2.8250e-003 -2.9411e+003 8.5036e+000 7.8951e+005 +# -Range: 0-300 + +# Yb(Pent)2+, Yb(CH3(CH2)3CO2)2+ + + 2.0000 C4H9COOH + 1.0000 Yb+3 = Yb(CH3(CH2)3CO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.1142 + -delta_h +434.659 kcal/mol + -analytic -5.2700e+001 8.2187e-003 -7.2378e+003 1.9860e+001 1.8060e+006 +# -Range: 0-300 + +# Yb(Prop)+2, Yb(CH3CH2CO2)+2 + Yb+3 + 1.0000 C2H5COOH = Yb(CH3CH2CO2)+2 + 1.0000 H+ + -llnl_gamma 3.0 + log_k -2.3266 + -delta_h +286.522 kcal/mol + -analytic -6.7242e+000 2.3108e-003 -2.1680e+003 2.0842e+000 5.1913e+005 +# -Range: 0-300 + +# Yb(Prop)2+, Yb(CH3CH2CO2)2+ + + 2.0000 C2H5COOH + 1.0000 Yb+3 = Yb(CH3CH2CO2)2+ + 2.0000 H+ + -llnl_gamma 3.0 + log_k -5.3927 + -delta_h +412.078 kcal/mol + -analytic -3.8113e+001 1.3154e-003 -3.4162e+003 1.3121e+001 1.0092e+006 +# -Range: 0-300 + +# Zn(Ala)+, Zn(C3H6NO2)+ + + 1.0000 Zn+2 + 1.0000 C3H7NO2 = Zn(C3H6NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -5.4147 + -delta_h +161.048 kcal/mol + -analytic 1.2672e+001 6.7980e-003 -5.1247e+003 -3.5266e+000 5.1686e+005 +# -Range: 0-300 + +# Zn(Ala)2, Zn(C3H6NO2)2 + + 2.0000 C3H7NO2 + 1.0000 Zn+2 = Zn(C3H6NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -11.4994 + -delta_h +283.389 kcal/mol + -analytic 4.4585e+001 1.2039e-002 -1.3805e+004 -1.1865e+001 1.4233e+006 +# -Range: 0-300 + +# Zn(But)+, Zn(CH3(CH2)2CO2)+ + + 1.0000 Zn+2 + 1.0000 C3H7COOH = Zn(CH3(CH2)2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.3682 + -delta_h +166.539 kcal/mol + -analytic -1.6276e+001 9.6461e-004 -1.8810e+003 5.4462e+000 4.8622e+005 +# -Range: 0-300 + +# Zn(But)2, Zn(CH3(CH2)2CO2)2 + + 2.0000 C3H7COOH + 1.0000 Zn+2 = Zn(CH3(CH2)2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.2956 + -delta_h +296.560 kcal/mol + -analytic -1.3591e+001 4.2586e-003 -7.2513e+003 5.4031e+000 1.4233e+006 +# -Range: 0-300 + +# Zn(For)+, Zn(CHO2)+ + + 1.0000 Zn+2 + 1.0000 HCOOH = Zn(CHO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.9828 + -delta_h +140.698 kcal/mol + -analytic -1.1156e+001 -2.5823e-003 7.3093e+001 3.4639e+000 1.0064e+005 +# -Range: 0-300 + +# Zn(For)2, Zn(CHO2)2 + + 2.0000 HCOOH + 1.0000 Zn+2 = Zn(CHO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -4.5857 + -delta_h +245.726 kcal/mol + -analytic -7.1074e-001 -3.3021e-003 -9.4938e+002 -1.0872e+000 2.6619e+005 +# -Range: 0-300 + +# Zn(Gly)+, Zn(C2H4NO2)+ + + 1.0000 Zn+2 + 1.0000 C2H5NO2 = Zn(C2H4NO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -4.398 + -delta_h +151.609 kcal/mol + -analytic 1.4690e+000 6.2605e-003 -3.1652e+003 -1.7705e-001 2.9610e+005 +# -Range: 0-300 + +# Zn(Gly)2, Zn(C2H4NO2)2 + + 2.0000 C2H5NO2 + 1.0000 Zn+2 = Zn(C2H4NO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -9.7468 + -delta_h +267.408 kcal/mol + -analytic -6.7271e+000 5.7103e-003 -7.3518e+003 4.5306e+000 7.7709e+005 +# -Range: 0-300 + +# Zn(Glyc)+, Zn(CH3OCO2)+ + + 1.0000 Zn+2 + 1.0000 C2H4O3 = Zn(CH3OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.4536 + -delta_h +194.550 kcal/mol + -analytic -1.1705e+001 -8.4917e-004 -8.2775e+002 4.0500e+000 2.9059e+005 +# -Range: 0-300 + +# Zn(Glyc)2, Zn(CH3OCO2)2 + + 2.0000 C2H4O3 + 1.0000 Zn+2 = Zn(CH3OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -3.4371 + -delta_h +353.139 kcal/mol + -analytic 6.2982e-001 9.5823e-004 -3.9294e+003 -1.4746e-001 8.1885e+005 +# -Range: 0-300 + +# Zn(Lac)+, Zn(CH3CH2OCO2)+ + + 1.0000 Zn+2 + 1.0000 C3H6O3 = Zn(CH3CH2OCO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -1.6632 + -delta_h +200.064 kcal/mol + -analytic -1.2294e+001 1.2442e-003 -1.5665e+003 4.7943e+000 3.2586e+005 +# -Range: 0-300 + +# Zn(Lac)2, Zn(CH3CH2OCO2)2 + + 2.0000 C3H6O3 + 1.0000 Zn+2 = Zn(CH3CH2OCO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -3.9758 + -delta_h +364.728 kcal/mol + -analytic 3.8951e+000 2.6835e-003 -7.1188e+003 1.0404e+000 1.1253e+006 +# -Range: 0-300 + +# Zn(Pent)+, Zn(CH3(CH2)3CO2)+ + Zn+2 + 1.0000 C4H9COOH = Zn(CH3(CH2)3CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.4869 + -delta_h +172.896 kcal/mol + -analytic -1.1325e+001 4.3921e-003 -3.5920e+003 4.0708e+000 7.5781e+005 +# -Range: 0-300 + +# Zn(Pent)2, Zn(CH3(CH2)3CO2)2 + + 2.0000 C4H9COOH + 1.0000 Zn+2 = Zn(CH3(CH2)3CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.5243 + -delta_h +308.690 kcal/mol + -analytic -1.2210e+001 1.0120e-002 -1.1570e+004 6.6228e+000 2.1453e+006 +# -Range: 0-300 + +# Zn(Prop)+, Zn(CH3CH2CO2)+ + Zn+2 + 1.0000 C2H5COOH = Zn(CH3CH2CO2)+ + 1.0000 H+ + -llnl_gamma 3.0 + log_k -3.6467 + -delta_h +160.939 kcal/mol + -analytic -1.2581e+001 1.0699e-003 -1.9249e+003 4.0899e+000 4.4167e+005 +# -Range: 0-300 + +# Zn(Prop)2, Zn(CH3CH2CO2)2 + + 2.0000 C2H5COOH + 1.0000 Zn+2 = Zn(CH3CH2CO2)2 + 2.0000 H+ + -llnl_gamma 3.0 + log_k -7.8029 + -delta_h +285.915 kcal/mol + -analytic 5.0990e+000 6.7118e-003 -7.1926e+003 -2.0259e+000 1.2684e+006 +# -Range: 0-300 + +# a-Aminobutyric_acid, C4H9NO2 + + 2.0000 C2H5NO2 + 1.0000 H2O = C4H9NO2 + 1.5000 O2 + 1.0000 NH3 + -llnl_gamma 3.0 + log_k +8.5576 + -delta_h +138.180 kcal/mol + -analytic -1.4296e+002 -5.6984e-004 -2.6712e+004 5.0706e+001 -4.1677e+002 +# -Range: 0-300 + +# m-Toluate, C8H7O2- + + 4.0000 CH3COOH = C8H7O2- + 4.0000 H2O + 1.0000 H+ + 1.0000 O2 + -llnl_gamma 4.0 + log_k -1.9205 + -delta_h +95.350 kcal/mol + -analytic -2.1064e+002 -3.7768e-002 -1.3591e+004 7.7265e+001 -2.1201e+002 +# -Range: 0-300 + +# m-Toluic_acid, C8H8O2 + + 4.0000 CH3COOH = C8H8O2 + 4.0000 H2O + 1.0000 O2 + -llnl_gamma 3.0 + log_k +2.3383 + -delta_h +95.450 kcal/mol + -analytic -3.8131e+000 4.7688e-003 -2.3805e+004 1.3041e+000 6.1998e+005 +# -Range: 0-300 + +# n-Butane, C4H10 + + 2.0000 C2H6 + 0.5000 O2 = C4H10 + 1.0000 H2O + -llnl_gamma 3.0 + log_k -471.7285 + -delta_h +36.230 kcal/mol + -analytic -4.4434e+001 -1.4522e-002 1.4959e+004 1.6121e+001 -3.5819e+005 +# -Range: 0-300 + +# n-Butylbenzene, C6H5C4H9 +# + 6.0000 H2O + 5.0000 C6H6 = C6H5C4H9 + 3.0000 O2 +# does not balance +# -llnl_gamma 3.0 +# log_k -2907.6453 +# -delta_h +14.430 kcal/mol +# -analytic 6.8560e+002 1.2459e-001 -1.0249e+005 -2.5284e+002 2.3594e+006 +# -Range: 0-300 + +# n-Heptane, C7H16 + + 3.5000 C2H6 + 1.2500 O2 = C7H16 + 2.5000 H2O + -llnl_gamma 3.0 + log_k -797.97 + -delta_h +52.950 kcal/mol + -analytic 1.3006e+002 -5.8965e-003 2.2874e+004 -4.5370e+001 3.5689e+002 +# -Range: 0-300 + +# n-Heptylbenzene, C6H5C7H15 +# + 10.5000 H2O + 6.5000 C6H6 = C6H5C7H15 + 5.2500 O2 +# does not balance +# -llnl_gamma 3.0 +# log_k -3886.5811 +# -delta_h +31.090 kcal/mol +# -analytic -5.4784e+001 4.5194e-002 -1.1072e+005 8.0680e+000 -1.7277e+003 +# -Range: 0-300 + +# n-Hexane, C6H14 + + 3.0000 C2H6 + 1.0000 O2 = C6H14 + 2.0000 H2O + -llnl_gamma 3.0 + log_k -689.2922 + -delta_h +47.400 kcal/mol + -analytic -8.0362e+001 -2.8468e-002 2.9412e+004 2.9224e+001 -7.0316e+005 +# -Range: 0-300 + +# n-Hexylbenzene, C6H5C6H13 + + 3.0000 H2O + 2.0000 C6H6 = C6H5C6H13 + 1.5000 O2 + -llnl_gamma 3.0 + log_k -1186.7026 + -delta_h +25.590 kcal/mol + -analytic 3.5759e+002 6.3935e-002 -5.2899e+004 -1.3148e+002 1.2819e+006 +# -Range: 0-300 + +# n-Octane, C8H18 + + 4.0000 C2H6 + 1.5000 O2 = C8H18 + 3.0000 H2O + -llnl_gamma 3.0 + log_k -906.6918 + -delta_h +59.410 kcal/mol + -analytic -1.4173e+002 -4.6447e-002 4.5236e+004 5.1540e+001 -1.1006e+006 +# -Range: 0-300 + +# n-Octylbenzene, C6H5C8H17 +# + 12.0000 H2O + 7.0000 C6H6 = C6H5C8H17 + 6.0000 O2 +# does not balance +# -llnl_gamma 3.0 +# log_k -4212.6143 +# -delta_h +36.760 kcal/mol +# -analytic 1.2934e+003 2.4001e-001 -2.0402e+005 -4.7773e+002 4.5749e+006 +# -Range: 0-300 + +# n-Pentane, C5H12 + + 2.5000 C2H6 + 0.7500 O2 = C5H12 + 1.5000 H2O + -llnl_gamma 3.0 + log_k -580.4385 + -delta_h +41.560 kcal/mol + -analytic 8.4526e+000 -1.1432e-002 1.8295e+004 -2.8367e+000 -3.1818e+005 +# -Range: 0-300 + +# n-Pentylbenzene, C6H5C5H11 +# + 7.5000 H2O + 5.5000 C6H6 = C6H5C5H11 + 3.7500 O2 +# does not balance +# -llnl_gamma 3.0 +# log_k -3233.7886 +# -delta_h +19.750 kcal/mol +# -analytic 2.9887e+002 7.2990e-002 -9.9228e+004 -1.1348e+002 1.3767e+006 +# -Range: 0-300 + +# n-Propylbenzene, C6H5C3H7 + + 1.5000 H2O + 1.5000 C6H6 = C6H5C3H7 + 0.7500 O2 + -llnl_gamma 3.0 + log_k -860.618 + -delta_h +8.630 kcal/mol + -analytic -4.3768e+000 6.3937e-003 -1.5469e+004 0.0000e+000 0.0000e+000 +# -Range: 0-300 + +# o-Toluate, C8H7O2- + + 4.0000 CH3COOH = C8H7O2- + 4.0000 H2O + 1.0000 H+ + 1.0000 O2 + -llnl_gamma 4.0 + log_k -3.9069 + -delta_h +94.070 kcal/mol + -analytic -2.2819e+002 -3.9422e-002 -1.3238e+004 8.3275e+001 -2.0650e+002 +# -Range: 0-300 + +# o-Toluic_acid, C8H8O2 + + 4.0000 CH3COOH = C8H8O2 + 4.0000 H2O + 1.0000 O2 + -llnl_gamma 3.0 + log_k -642.3493 + -delta_h +92.640 kcal/mol + -analytic 8.2106e+001 1.6240e-002 -2.9218e+004 -2.9637e+001 8.9007e+005 +# -Range: 0-300 + +# p-Toluate, C8H7O2- + + 4.0000 CH3COOH = C8H7O2- + 4.0000 H2O + 1.0000 H+ + 1.0000 O2 + -llnl_gamma 4.0 + log_k -1.6786 + -delta_h +96.160 kcal/mol + -analytic -1.9101e+002 -3.8193e-002 -1.4330e+004 7.0482e+001 -2.2355e+002 +# -Range: 0-300 + +# p-Toluic_acid, C8H8O2 + + 4.0000 CH3COOH = C8H8O2 + 4.0000 H2O + 1.0000 O2 + -llnl_gamma 3.0 + log_k +2.6901 + -delta_h +96.190 kcal/mol + -analytic 1.5812e+002 2.5784e-002 -3.1991e+004 -5.7207e+001 1.0103e+006 +# -Range: 0-300 + +# U(But)+2, U(CH3(CH2)2CO2)+2 + 1.0000 U+3 + 1.0000 C3H7COOH = U(CH3(CH2)2CO2)+2 + 1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1498 + -delta_h 248.272 kcal/mol + -analytic 4.8984E+01 2.2598E-02 -5.4323E+02 -2.2538E+01 1.6299E+00 +# -Range: 0-300 + +# U(But)2+, U(CH3(CH2)2CO2)2+ + 1.0000 U+3 + 2.0000 C3H7COOH = U(CH3(CH2)2CO2)2+ + 2.0000 H+ + -llnl_gamma 4.5 + log_k -4.9572 + -delta_h 377.871 kcal/mol + -analytic 7.8056E+01 4.5216E-02 -5.4214E+02 -3.8131E+01 1.6380E+00 +# -Range: 0-300 + +# U(For)+2, U(CHO2)+2 + 1.0000 U+3 + 1.0000 HCOOH = U(CHO2)+2 + 1.0000 H+ + -llnl_gamma 4.5 + log_k -1.0650 + -delta_h 221.372 kj/mol + -analytic 3.4236E+01 7.8056E+01 4.5216E-02 -5.4214E+02 -3.8131E+01 1.6380E+00 +# -Range: 0-300 + +# U(For)2+, U(CHO2)2+ + 1.0000 U+3 + 2.0000 HCOOH = U(CHO2)2+ + 2.0000 H+ + -llnl_gamma 4.0 + log_k -2.2378 + -delta_h 325.914 kj/mol + -analytic 3.4236E+01 3.5094E-03 -5.4368E+02 -1.4325E+01 1.6273E+00 +# -Range: 0-300 + +# U(Pent)+2, U(CH3(CH2)3CO2)+2 + 1.0000 U+3 + 1.0000 C4H9COOH = U(CH3(CH2)3CO2)+2 + 1.0000 H+ + -llnl_gamma 4.5 + log_k -2.1791 + -delta_h 254.046 kj/mol + -analytic 6.0007E+01 3.2104E-02 -5.4273E+02 -2.8145E+01 1.6343E+00 +# -Range: 0-300 + +# U(Prop)+2, U(CH3CH2CO2)+2 + 1.0000 U+3 + 1.0000 C2H5COOH = U(CH3CH2CO2)+2 + 1.0000 H+ + -llnl_gamma 4.5 + log_k -2.2084 + -delta_h 242.291 kj/mol + -analytic 4.5186E+01 2.0784E-02 -5.4323E+02 -2.0809E+01 1.6310E+00 +# -Range: 0-300 + +# U(Prop)2+, U(CH3CH2CO2)2+ + 1.0000 U+3 + 2.0000 C2H5COOH = U(CH3CH2CO2)2+ + 2.0000 H+ + -llnl_gamma 4.0 + log_k -5.3149 + -delta_h 366.155 kj/mol + -analytic 6.7383E+01 3.8662E-02 -5.4239E+02 -3.3175E+01 1.6373E+00 +# -Range: 0-300 + +3.0000 H+ + 1.0000 HCO3- + 1.0000 SO4-2 = CH3SH + 3.5 O2 # Methanethiol + -llnl_gamma 3.0 + log_k -242.047 # from supcrt92 +# Enthalpy of formation: -11.650 kcal/mol # from supcrt92 + -delta_H 360498 cal/mol # from supcrt92 + -analytic -2.03598E+03 -2.78169E-01 -6.13323E+02 7.59329E+02 1.13938E+00 +# -Range: 0-350 + +4.0000 H+ + 2.0000 HCO3- + 1.0000 SO4-2 = C2H5SH + 5.0 O2 # Ethanethiol + -llnl_gamma 3.0 + log_k -349.764 # from supcrt92 +# Enthalpy of formation: -17.820 kcal/mol # from supcrt92 + -delta_H 514876 cal/mol # from supcrt92 + -analytic -2.96331E+03 -4.22107E-01 -1.00319E+02 1.10720E+03 2.90155E-01 +# -Range: 0-350 + +5.0000 H+ + 3.0000 HCO3- + 1.0000 SO4-2 = C3H7SH + 6.5 O2 # Propanethiol + -llnl_gamma 3.0 + log_k -458.757 # from supcrt92 +# Enthalpy of formation: -23.320 kcal/mol # from supcrt92 + -delta_H 669924 cal/mol # from supcrt92 + -analytic -3.88470E+03 -5.63950E-01 -1.31641E+02 1.45265E+03 6.67442E-02 +# -Range: 0-350 + +6.0000 H+ + 4.0000 HCO3- + 1.0000 SO4-2 = C4H9SH + 8.0 O2 # Butanethiol + -llnl_gamma 3.0 + log_k -567.530 # from supcrt92 +# Enthalpy of formation: -28.630 kcal/mol # from supcrt92 + -delta_H 825162 cal/mol # from supcrt92 + -analytic -4.80261E+03 -7.05108E-01 -1.62840E+02 1.79669E+03 -1.59893E-01 +# -Range: 0-350 + +7.0000 H+ + 5.0000 HCO3- + 1.0000 SO4-2 = C5H11SH + 9.5 O2 # Pentanethiol + -llnl_gamma 3.0 + log_k -676.604 # from supcrt92 +# Enthalpy of formation: -34.530 kcal/mol # from supcrt92 + -delta_H 979810 cal/mol # from supcrt92 + -analytic -5.71970E+03 -8.46049E-01 -1.94013E+02 2.14026E+03 -3.61870E-01 +# -Range: 0-350 + +8.0000 H+ + 6.0000 HCO3- + 1.0000 SO4-2 = C6H13SH + 11.0 O2 # Hexanethiol + -llnl_gamma 3.0 + log_k -785.084 # from supcrt92 +# Enthalpy of formation: -40.200 kcal/mol # from supcrt92 + -delta_H 1134688 cal/mol # from supcrt92 + -analytic -6.63401E+03 -9.86521E-01 -2.25089E+02 2.48288E+03 -5.76590E-01 +# -Range: 0-350 + +9.0000 H+ + 7.0000 HCO3- + 1.0000 SO4-2 = C7H15SH + 12.5 O2 # Heptanethiol + -llnl_gamma 3.0 + log_k -893.762 # from supcrt92 +# Enthalpy of formation: -45.870 kcal/mol # from supcrt92 + -delta_H 1289566 cal/mol # from supcrt92 + -analytic -7.55009E+03 -1.12735E+00 -2.56223E+02 2.82618E+03 -8.06879E-01 +# -Range: 0-350 + +10.0000 H+ + 8.0000 HCO3- + 1.0000 SO4-2 = C8H17SH + 14.0 O2 # Octanethiol + -llnl_gamma 3.0 + log_k -1002.439 # from supcrt92 +# Enthalpy of formation: -51.540 kcal/mol # from supcrt92 + -delta_H 1444444 cal/mol # from supcrt92 + -analytic -8.46618E+03 -1.26818E+00 -2.87362E+02 3.16949E+03 -1.03755E+00 +# -Range: 0-350 + +11.0000 H+ + 9.0000 HCO3- + 1.0000 SO4-2 = C9H19SH + 15.5 O2 # Nonanethiol + -llnl_gamma 3.0 + log_k -1111.117 # from supcrt92 +# Enthalpy of formation: -57.210 kcal/mol # from supcrt92 + -delta_H 1599322 cal/mol # from supcrt92 + -analytic -9.38233E+03 -1.40904E+00 -3.18508E+02 3.51283E+03 -1.24321E+00 +# -Range: 0-350 + +12.0000 H+ + 10.0000 HCO3- + 1.0000 SO4-2 = C10H21SH + 17.0 O2 # Decanethiol + -llnl_gamma 3.0 + log_k -1219.795 # from supcrt92 +# Enthalpy of formation: -62.880 kcal/mol # from supcrt92 + -delta_H 1754200 cal/mol # from supcrt92 + -analytic -1.02985E+04 -1.54990E+00 -3.49643E+02 3.85617E+03 -1.48034E+00 +# -Range: 0-350 + +PHASES + +Toluene(l) # from J.Thom + C7H8 = C7H8 + log_k -2.2639168374931 + -analytic 1.9804E+01 2.0653E-02 1.5436E+00 -1.1409E+01 2.8885E-03 + +Toluene(g) # from J.Thom + C7H8 = C7H8 + log_k -.67116 + -analytic 7.43133e1 3.42616e-2 2.40651e0 -3.44352e1 -4.36135e0 + +CH4(g) # from J.Thom + CH4 = CH4 + log_k -2.8502 + -delta_H -13.0959 kJ/mol # Calculated enthalpy of reaction CH4(g) + -analytic -2.4027e+001 4.7146e-003 3.7227e+002 6.4264e+000 2.3362e+005 + +#################################### + +#End of data entered Feb. 4, 2011 + +################################# + +# 1122 minerals + +(UO2)2As2O7 + (UO2)2As2O7 +2.0000 H+ +1.0000 H2O = + 2.0000 H2AsO4- + 2.0000 UO2++ + log_k 7.7066 + -delta_H -145.281 kJ/mol # Calculated enthalpy of reaction (UO2)2As2O7 +# Enthalpy of formation: -3426 kJ/mol + -analytic -1.6147e+002 -6.3487e-002 1.0052e+004 6.2384e+001 1.5691e+002 +# -Range: 0-300 + +(UO2)2Cl3 + (UO2)2Cl3 = + 1.0000 UO2+ + 1.0000 UO2++ + 3.0000 Cl- + log_k 12.7339 + -delta_H -140.866 kJ/mol # Calculated enthalpy of reaction (UO2)2Cl3 +# Enthalpy of formation: -2404.5 kJ/mol + -analytic -2.3895e+002 -9.2925e-002 1.1722e+004 9.6999e+001 1.8298e+002 +# -Range: 0-300 + +(UO2)2P2O7 + (UO2)2P2O7 +1.0000 H2O = + 2.0000 HPO4-- + 2.0000 UO2++ + log_k -14.6827 + -delta_H -103.726 kJ/mol # Calculated enthalpy of reaction (UO2)2P2O7 +# Enthalpy of formation: -4232.6 kJ/mol + -analytic -3.4581e+002 -1.3987e-001 1.0703e+004 1.3613e+002 1.6712e+002 +# -Range: 0-300 + +(UO2)3(AsO4)2 + (UO2)3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 UO2++ + log_k 9.3177 + -delta_H -186.72 kJ/mol # Calculated enthalpy of reaction (UO2)3(AsO4)2 +# Enthalpy of formation: -4689.4 kJ/mol + -analytic -1.9693e+002 -7.3236e-002 1.2936e+004 7.4631e+001 2.0192e+002 +# -Range: 0-300 + +(UO2)3(PO4)2 + (UO2)3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 UO2++ + log_k -14.0241 + -delta_H -149.864 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2 +# Enthalpy of formation: -5491.3 kJ/mol + -analytic -3.6664e+002 -1.4347e-001 1.3486e+004 1.4148e+002 2.1054e+002 +# -Range: 0-300 + +(UO2)3(PO4)2:4H2O + (UO2)3(PO4)2:4H2O +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 UO2++ + 4.0000 H2O + log_k -27.0349 + -delta_H -45.4132 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2:4H2O +# Enthalpy of formation: -6739.1 kJ/mol + -analytic -1.5721e+002 -4.1375e-002 5.2046e+003 5.0531e+001 8.8434e+001 +# -Range: 0-200 + +(VO)3(PO4)2 + (VO)3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 VO++ + log_k 48.7864 + -delta_H 0 # Not possible to calculate enthalpy of reaction (VO)3(PO4)2 +# Enthalpy of formation: 0 kcal/mol + +Acanthite + Ag2S +1.0000 H+ = + 1.0000 HS- + 2.0000 Ag+ + log_k -36.0346 + -delta_H 226.982 kJ/mol # Calculated enthalpy of reaction Acanthite +# Enthalpy of formation: -7.55 kcal/mol + -analytic -1.6067e+002 -4.7139e-002 -7.4522e+003 6.6140e+001 -1.1624e+002 +# -Range: 0-300 + +Afwillite + Ca3Si2O4(OH)6 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 Ca++ + 6.0000 H2O + log_k 60.0452 + -delta_H -316.059 kJ/mol # Calculated enthalpy of reaction Afwillite +# Enthalpy of formation: -1143.31 kcal/mol + -analytic 1.8353e+001 1.9014e-003 1.8478e+004 -6.6311e+000 -4.0227e+005 +# -Range: 0-300 + +Ag + Ag +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Ag+ + log_k 7.9937 + -delta_H -34.1352 kJ/mol # Calculated enthalpy of reaction Ag +# Enthalpy of formation: 0 kcal/mol + -analytic -1.4144e+001 -3.8466e-003 2.2642e+003 6.3388e+000 3.5334e+001 +# -Range: 0-300 + +Ag3PO4 + Ag3PO4 +1.0000 H+ = + 1.0000 HPO4-- + 3.0000 Ag+ + log_k -5.2282 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ag3PO4 +# Enthalpy of formation: 0 kcal/mol + +Ahlfeldite + NiSeO3:2H2O = + 1.0000 Ni++ + 1.0000 SeO3-- + 2.0000 H2O + log_k -4.4894 + -delta_H -25.7902 kJ/mol # Calculated enthalpy of reaction Ahlfeldite +# Enthalpy of formation: -265.07 kcal/mol + -analytic -2.6210e+001 -1.6952e-002 1.0405e+003 9.4054e+000 1.7678e+001 +# -Range: 0-200 + +Akermanite + Ca2MgSi2O7 +6.0000 H+ = + 1.0000 Mg++ + 2.0000 Ca++ + 2.0000 SiO2 + 3.0000 H2O + log_k 45.3190 + -delta_H -288.575 kJ/mol # Calculated enthalpy of reaction Akermanite +# Enthalpy of formation: -926.497 kcal/mol + -analytic -4.8295e+001 -8.5613e-003 2.0880e+004 1.3798e+001 -7.1975e+005 +# -Range: 0-300 + +Al + Al +3.0000 H+ +0.7500 O2 = + 1.0000 Al+++ + 1.5000 H2O + log_k 149.9292 + -delta_H -958.059 kJ/mol # Calculated enthalpy of reaction Al +# Enthalpy of formation: 0 kJ/mol + -analytic -1.8752e+002 -4.6187e-002 5.7127e+004 6.6270e+001 -3.8952e+005 +# -Range: 0-300 + +Al2(SO4)3 + Al2(SO4)3 = + 2.0000 Al+++ + 3.0000 SO4-- + log_k 19.0535 + -delta_H -364.566 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3 +# Enthalpy of formation: -3441.04 kJ/mol + -analytic -6.1001e+002 -2.4268e-001 2.9194e+004 2.4383e+002 4.5573e+002 +# -Range: 0-300 + +Al2(SO4)3:6H2O + Al2(SO4)3:6H2O = + 2.0000 Al+++ + 3.0000 SO4-- + 6.0000 H2O + log_k 1.6849 + -delta_H -208.575 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3:6H2O +# Enthalpy of formation: -5312.06 kJ/mol + -analytic -7.1642e+002 -2.4552e-001 2.6064e+004 2.8441e+002 4.0691e+002 +# -Range: 0-300 + +AlF3 + AlF3 = + 1.0000 Al+++ + 3.0000 F- + log_k -17.2089 + -delta_H -34.0441 kJ/mol # Calculated enthalpy of reaction AlF3 +# Enthalpy of formation: -1510.4 kJ/mol + -analytic -3.9865e+002 -1.3388e-001 1.0211e+004 1.5642e+002 1.5945e+002 +# -Range: 0-300 + +Alabandite + MnS +1.0000 H+ = + 1.0000 HS- + 1.0000 Mn++ + log_k -0.3944 + -delta_H -23.3216 kJ/mol # Calculated enthalpy of reaction Alabandite +# Enthalpy of formation: -51 kcal/mol + -analytic -1.5515e+002 -4.8820e-002 4.9049e+003 6.1765e+001 7.6583e+001 +# -Range: 0-300 + +Alamosite + PbSiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 Pb++ + 1.0000 SiO2 + log_k 5.6733 + -delta_H -16.5164 kJ/mol # Calculated enthalpy of reaction Alamosite +# Enthalpy of formation: -1146.1 kJ/mol + -analytic 2.9941e+002 6.7871e-002 -8.1706e+003 -1.1582e+002 -1.3885e+002 +# -Range: 0-200 + +Albite + NaAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 3.0000 SiO2 + log_k 2.7645 + -delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite +# Enthalpy of formation: -939.68 kcal/mol + -analytic -1.1694e+001 1.4429e-002 1.3784e+004 -7.2866e+000 -1.6136e+006 +# -Range: 0-300 + +Albite_high + NaAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 3.0000 SiO2 + log_k 4.0832 + -delta_H -62.8562 kJ/mol # Calculated enthalpy of reaction Albite_high +# Enthalpy of formation: -937.05 kcal/mol + -analytic -1.8957e+001 1.3726e-002 1.4801e+004 -4.9732e+000 -1.6442e+006 +# -Range: 0-300 + +Albite_low + NaAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 3.0000 SiO2 + log_k 2.7645 + -delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite_low +# Enthalpy of formation: -939.68 kcal/mol + -analytic -1.2860e+001 1.4481e-002 1.3913e+004 -6.9417e+000 -1.6256e+006 +# -Range: 0-300 + +Alstonite + BaCa(CO3)2 +2.0000 H+ = + 1.0000 Ba++ + 1.0000 Ca++ + 2.0000 HCO3- + log_k 2.5843 + -delta_H 0 # Not possible to calculate enthalpy of reaction Alstonite +# Enthalpy of formation: 0 kcal/mol + +Alum-K + KAl(SO4)2:12H2O = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 SO4-- + 12.0000 H2O + log_k -4.8818 + -delta_H 14.4139 kJ/mol # Calculated enthalpy of reaction Alum-K +# Enthalpy of formation: -1447 kcal/mol + -analytic -8.8025e+002 -2.5706e-001 2.2399e+004 3.5434e+002 3.4978e+002 +# -Range: 0-300 + +Alunite + KAl3(OH)6(SO4)2 +6.0000 H+ = + 1.0000 K+ + 2.0000 SO4-- + 3.0000 Al+++ + 6.0000 H2O + log_k -0.3479 + -delta_H -231.856 kJ/mol # Calculated enthalpy of reaction Alunite +# Enthalpy of formation: -1235.6 kcal/mol + -analytic -6.8581e+002 -2.2455e-001 2.6886e+004 2.6758e+002 4.1973e+002 +# -Range: 0-300 + +Am + Am +3.0000 H+ +0.7500 O2 = + 1.0000 Am+++ + 1.5000 H2O + log_k 169.3900 + -delta_H -1036.36 kJ/mol # Calculated enthalpy of reaction Am +# Enthalpy of formation: 0 kJ/mol + -analytic -6.7924e+000 -8.9873e-003 5.3327e+004 0.0000e+000 0.0000e+000 +# -Range: 0-300 + +Am(OH)3 + Am(OH)3 +3.0000 H+ = + 1.0000 Am+++ + 3.0000 H2O + log_k 15.2218 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Am(OH)3(am) + Am(OH)3 +3.0000 H+ = + 1.0000 Am+++ + 3.0000 H2O + log_k 17.0217 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Am2(CO3)3 + Am2(CO3)3 +3.0000 H+ = + 2.0000 Am+++ + 3.0000 HCO3- + log_k -2.3699 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Am2C3 + Am2C3 +4.5000 O2 +3.0000 H+ = + 2.0000 Am+++ + 3.0000 HCO3- + log_k 503.9594 + -delta_H -3097.6 kJ/mol # Calculated enthalpy of reaction Am2C3 +# Enthalpy of formation: -151 kJ/mol + -analytic 3.3907e+002 -4.2636e-003 1.4463e+005 -1.2891e+002 2.4559e+003 +# -Range: 0-200 + +Am2O3 + Am2O3 +6.0000 H+ = + 2.0000 Am+++ + 3.0000 H2O + log_k 51.7905 + -delta_H -400.515 kJ/mol # Calculated enthalpy of reaction Am2O3 +# Enthalpy of formation: -1690.4 kJ/mol + -analytic -9.2044e+001 -1.8883e-002 2.3028e+004 2.9192e+001 3.5935e+002 +# -Range: 0-300 + +AmBr3 + AmBr3 = + 1.0000 Am+++ + 3.0000 Br- + log_k 21.7826 + -delta_H -171.21 kJ/mol # Calculated enthalpy of reaction AmBr3 +# Enthalpy of formation: -810 kJ/mol + -analytic 1.0121e+001 -3.0622e-002 6.1964e+003 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +AmCl3 + AmCl3 = + 1.0000 Am+++ + 3.0000 Cl- + log_k 14.3513 + -delta_H -140.139 kJ/mol # Calculated enthalpy of reaction AmCl3 +# Enthalpy of formation: -977.8 kJ/mol + -analytic -1.5000e+001 -3.6701e-002 5.2281e+003 9.1942e+000 8.8785e+001 +# -Range: 0-200 + +AmF3 + AmF3 = + 1.0000 Am+++ + 3.0000 F- + log_k -13.1190 + -delta_H -34.7428 kJ/mol # Calculated enthalpy of reaction AmF3 +# Enthalpy of formation: -1588 kJ/mol + -analytic -4.0514e+001 -3.7312e-002 4.1626e+002 1.4999e+001 7.0827e+000 +# -Range: 0-200 + +AmF4 + AmF4 = + 1.0000 Am++++ + 4.0000 F- + log_k -25.1354 + -delta_H -37.3904 kJ/mol # Calculated enthalpy of reaction AmF4 +# Enthalpy of formation: -1710 kJ/mol + -analytic -4.9592e+001 -4.5210e-002 -9.7251e+001 1.5457e+001 -1.6348e+000 +# -Range: 0-200 + +AmH2 + AmH2 +2.0000 H+ +1.0000 O2 = + 1.0000 Am++ + 2.0000 H2O + log_k 128.4208 + -delta_H -738.376 kJ/mol # Calculated enthalpy of reaction AmH2 +# Enthalpy of formation: -175.8 kJ/mol + -analytic 3.1175e+001 -1.4062e-002 3.6259e+004 -8.1600e+000 5.6578e+002 +# -Range: 0-300 + +AmI3 + AmI3 = + 1.0000 Am+++ + 3.0000 I- + log_k 24.7301 + -delta_H -175.407 kJ/mol # Calculated enthalpy of reaction AmI3 +# Enthalpy of formation: -612 kJ/mol + -analytic -1.3886e+001 -3.6651e-002 7.2094e+003 1.0247e+001 1.2243e+002 +# -Range: 0-200 + +AmO2 + AmO2 +4.0000 H+ = + 1.0000 Am++++ + 2.0000 H2O + log_k -9.4203 + -delta_H -45.4767 kJ/mol # Calculated enthalpy of reaction AmO2 +# Enthalpy of formation: -932.2 kJ/mol + -analytic -7.4658e+001 -1.1661e-002 4.2059e+003 2.2070e+001 6.5650e+001 +# -Range: 0-300 + +AmOBr + AmOBr +2.0000 H+ = + 1.0000 Am+++ + 1.0000 Br- + 1.0000 H2O + log_k 13.7637 + -delta_H -131.042 kJ/mol # Calculated enthalpy of reaction AmOBr +# Enthalpy of formation: -893 kJ/mol + -analytic -4.4394e+001 -1.7071e-002 7.3438e+003 1.5605e+001 1.2472e+002 +# -Range: 0-200 + +AmOCl + AmOCl +2.0000 H+ = + 1.0000 Am+++ + 1.0000 Cl- + 1.0000 H2O + log_k 11.3229 + -delta_H -119.818 kJ/mol # Calculated enthalpy of reaction AmOCl +# Enthalpy of formation: -949.8 kJ/mol + -analytic -1.2101e+002 -4.1027e-002 8.6801e+003 4.6651e+001 1.3548e+002 +# -Range: 0-300 + +AmOHCO3 + AmOHCO3 +2.0000 H+ = + 1.0000 Am+++ + 1.0000 H2O + 1.0000 HCO3- + log_k 3.1519 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmOHCO3 +# Enthalpy of formation: 0 kcal/mol + +AmPO4(am) + AmPO4 +1.0000 H+ = + 1.0000 Am+++ + 1.0000 HPO4-- + log_k -12.4682 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmPO4(am) +# Enthalpy of formation: 0 kcal/mol + +Amesite-14A + Mg4Al4Si2O10(OH)8 +20.0000 H+ = + 2.0000 SiO2 + 4.0000 Al+++ + 4.0000 Mg++ + 14.0000 H2O + log_k 75.4571 + -delta_H -797.098 kJ/mol # Calculated enthalpy of reaction Amesite-14A +# Enthalpy of formation: -2145.67 kcal/mol + -analytic -5.4326e+002 -1.4144e-001 5.4150e+004 1.9361e+002 8.4512e+002 +# -Range: 0-300 + +Analcime + Na.96Al.96Si2.04O6:H2O +3.8400 H+ = + 0.9600 Al+++ + 0.9600 Na+ + 2.0400 SiO2 + 2.9200 H2O + log_k 6.1396 + -delta_H -75.844 kJ/mol # Calculated enthalpy of reaction Analcime +# Enthalpy of formation: -3296.86 kJ/mol + -analytic -6.8694e+000 6.6052e-003 9.8260e+003 -4.8540e+000 -8.8780e+005 +# -Range: 0-300 + +Analcime-dehy + Na.96Al.96Si2.04O6 +3.8400 H+ = + 0.9600 Al+++ + 0.9600 Na+ + 1.9200 H2O + 2.0400 SiO2 + log_k 12.5023 + -delta_H -116.641 kJ/mol # Calculated enthalpy of reaction Analcime-dehy +# Enthalpy of formation: -2970.23 kJ/mol + -analytic -7.1134e+000 5.6181e-003 1.2185e+004 -5.0295e+000 -9.3890e+005 +# -Range: 0-300 + +Anatase + TiO2 +2.0000 H2O = + 1.0000 Ti(OH)4 + log_k -8.5586 + -delta_H 0 # Not possible to calculate enthalpy of reaction Anatase +# Enthalpy of formation: -939.942 kJ/mol + +Andalusite + Al2SiO5 +6.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 3.0000 H2O + log_k 15.9445 + -delta_H -235.233 kJ/mol # Calculated enthalpy of reaction Andalusite +# Enthalpy of formation: -615.866 kcal/mol + -analytic -7.1115e+001 -3.2234e-002 1.2308e+004 2.2357e+001 1.9208e+002 +# -Range: 0-300 + +Andradite + Ca3Fe2(SiO4)3 +12.0000 H+ = + 2.0000 Fe+++ + 3.0000 Ca++ + 3.0000 SiO2 + 6.0000 H2O + log_k 33.3352 + -delta_H -301.173 kJ/mol # Calculated enthalpy of reaction Andradite +# Enthalpy of formation: -1380.35 kcal/mol + -analytic 1.3884e+001 -2.3886e-002 1.5314e+004 -8.1606e+000 -4.2193e+005 +# -Range: 0-300 + +Anglesite + PbSO4 = + 1.0000 Pb++ + 1.0000 SO4-- + log_k -7.8527 + -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Anglesite +# Enthalpy of formation: -219.87 kcal/mol + -analytic -1.8583e+002 -7.3849e-002 2.8528e+003 7.6936e+001 4.4570e+001 +# -Range: 0-300 + +Anhydrite + CaSO4 = + 1.0000 Ca++ + 1.0000 SO4-- + log_k -4.3064 + -delta_H -18.577 kJ/mol # Calculated enthalpy of reaction Anhydrite +# Enthalpy of formation: -342.76 kcal/mol + -analytic -2.0986e+002 -7.8823e-002 5.0969e+003 8.5642e+001 7.9594e+001 +# -Range: 0-300 + +Annite + KFe3AlSi3O10(OH)2 +10.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 3.0000 Fe++ + 3.0000 SiO2 + 6.0000 H2O + log_k 29.4693 + -delta_H -259.964 kJ/mol # Calculated enthalpy of reaction Annite +# Enthalpy of formation: -1232.19 kcal/mol + -analytic -4.0186e+001 -1.4238e-002 1.8929e+004 7.9859e+000 -8.4343e+005 +# -Range: 0-300 + +Anorthite + CaAl2(SiO4)2 +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 2.0000 SiO2 + 4.0000 H2O + log_k 26.5780 + -delta_H -303.039 kJ/mol # Calculated enthalpy of reaction Anorthite +# Enthalpy of formation: -1007.55 kcal/mol + -analytic 3.9717e-001 -1.8751e-002 1.4897e+004 -6.3078e+000 -2.3885e+005 +# -Range: 0-300 + +Antarcticite + CaCl2:6H2O = + 1.0000 Ca++ + 2.0000 Cl- + 6.0000 H2O + log_k 4.0933 + -delta_H 0 # Not possible to calculate enthalpy of reaction Antarcticite +# Enthalpy of formation: 0 kcal/mol + +Anthophyllite + Mg7Si8O22(OH)2 +14.0000 H+ = + 7.0000 Mg++ + 8.0000 H2O + 8.0000 SiO2 + log_k 66.7965 + -delta_H -483.486 kJ/mol # Calculated enthalpy of reaction Anthophyllite +# Enthalpy of formation: -2888.75 kcal/mol + -analytic -1.2865e+002 1.9705e-002 5.4853e+004 1.9444e+001 -3.8080e+006 +# -Range: 0-300 + +Antigorite +# Mg48Si24O85(OH)62 +96.0000 H+ = + 34.0000 SiO2 + 48.0000 Mg++ + 79.0000 H2O + Mg48Si34O85(OH)62 +96.0000 H+ = + 34.0000 SiO2 + 48.0000 Mg++ + 79.0000 H2O + log_k 477.1943 + -delta_H -3364.43 kJ/mol # Calculated enthalpy of reaction Antigorite +# Enthalpy of formation: -17070.9 kcal/mol + -analytic -8.1630e+002 -6.7780e-002 2.5998e+005 2.2029e+002 -9.3275e+006 +# -Range: 0-300 + +Antlerite + Cu3(SO4)(OH)4 +4.0000 H+ = + 1.0000 SO4-- + 3.0000 Cu++ + 4.0000 H2O + log_k 8.7302 + -delta_H 0 # Not possible to calculate enthalpy of reaction Antlerite +# Enthalpy of formation: 0 kcal/mol + +Aphthitalite + NaK3(SO4)2 = + 1.0000 Na+ + 2.0000 SO4-- + 3.0000 K+ + log_k -3.8878 + -delta_H 0 # Not possible to calculate enthalpy of reaction Aphthitalite +# Enthalpy of formation: 0 kcal/mol + +Aragonite + CaCO3 +1.0000 H+ = + 1.0000 Ca++ + 1.0000 HCO3- + log_k 1.9931 + -delta_H -25.8027 kJ/mol # Calculated enthalpy of reaction Aragonite +# Enthalpy of formation: -288.531 kcal/mol + -analytic -1.4934e+002 -4.8043e-002 4.9089e+003 6.0284e+001 7.6644e+001 +# -Range: 0-300 + +Arcanite + K2SO4 = + 1.0000 SO4-- + 2.0000 K+ + log_k -1.8008 + -delta_H 23.836 kJ/mol # Calculated enthalpy of reaction Arcanite +# Enthalpy of formation: -1437.78 kJ/mol + -analytic -1.6428e+002 -6.7762e-002 1.9879e+003 7.1116e+001 3.1067e+001 +# -Range: 0-300 + +Arsenolite + As2O3 +3.0000 H2O = + 2.0000 H+ + 2.0000 H2AsO3- + log_k -19.8365 + -delta_H 84.5449 kJ/mol # Calculated enthalpy of reaction Arsenolite +# Enthalpy of formation: -656.619 kJ/mol + -analytic 5.1917e+000 -1.9397e-002 -6.0894e+003 4.7458e-001 -1.0341e+002 +# -Range: 0-200 + +Arsenopyrite + FeAsS +1.5000 H2O +0.5000 H+ = + 0.5000 AsH3 + 0.5000 H2AsO3- + 1.0000 Fe++ + 1.0000 HS- + log_k -14.4453 + -delta_H 28.0187 kJ/mol # Calculated enthalpy of reaction Arsenopyrite +# Enthalpy of formation: -42.079 kJ/mol + +Artinite + Mg2CO3(OH)2:3H2O +3.0000 H+ = + 1.0000 HCO3- + 2.0000 Mg++ + 5.0000 H2O + log_k 19.6560 + -delta_H -130.432 kJ/mol # Calculated enthalpy of reaction Artinite +# Enthalpy of formation: -698.043 kcal/mol + -analytic -2.8614e+002 -6.7344e-002 1.5230e+004 1.1104e+002 2.3773e+002 +# -Range: 0-300 + +As + As +1.5000 H2O +0.7500 O2 = + 1.0000 H+ + 1.0000 H2AsO3- + log_k 42.7079 + -delta_H -276.937 kJ/mol # Calculated enthalpy of reaction As +# Enthalpy of formation: 0 kJ/mol + -analytic -3.4700e+001 -3.1772e-002 1.3788e+004 1.6411e+001 2.1517e+002 +# -Range: 0-300 + +As2O5 + As2O5 +3.0000 H2O = + 2.0000 H+ + 2.0000 H2AsO4- + log_k 2.1601 + -delta_H -36.7345 kJ/mol # Calculated enthalpy of reaction As2O5 +# Enthalpy of formation: -924.87 kJ/mol + -analytic -1.4215e+002 -6.3459e-002 4.1222e+003 6.0369e+001 6.4365e+001 +# -Range: 0-300 + +As4O6(cubi) + As4O6 +6.0000 H2O = + 4.0000 H+ + 4.0000 H2AsO3- + log_k -39.7636 + -delta_H 169.792 kJ/mol # Calculated enthalpy of reaction As4O6(cubi) +# Enthalpy of formation: -1313.94 kJ/mol + -analytic -2.6300e+002 -1.1822e-001 -4.9004e+003 1.1108e+002 -7.6389e+001 +# -Range: 0-300 + +As4O6(mono) + As4O6 +6.0000 H2O = + 4.0000 H+ + 4.0000 H2AsO3- + log_k -40.0375 + -delta_H 165.452 kJ/mol # Calculated enthalpy of reaction As4O6(mono) +# Enthalpy of formation: -1309.6 kJ/mol + -analytic 9.2518e+000 -3.8823e-002 -1.1985e+004 9.9966e-001 -2.0352e+002 +# -Range: 0-200 + +Atacamite + Cu4Cl2(OH)6 +6.0000 H+ = + 2.0000 Cl- + 4.0000 Cu++ + 6.0000 H2O + log_k 14.2836 + -delta_H -132.001 kJ/mol # Calculated enthalpy of reaction Atacamite +# Enthalpy of formation: -1654.43 kJ/mol + -analytic -2.6623e+002 -4.8121e-002 1.5315e+004 9.8395e+001 2.6016e+002 +# -Range: 0-200 + +Au + Au +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Au+ + log_k -7.0864 + -delta_H 59.189 kJ/mol # Calculated enthalpy of reaction Au +# Enthalpy of formation: 0 kcal/mol + -analytic -7.6610e-001 -2.8520e-003 -3.0861e+003 1.9705e+000 -4.8156e+001 +# -Range: 0-300 + +Autunite-H + H2(UO2)2(PO4)2 = + 2.0000 HPO4-- + 2.0000 UO2++ + log_k -25.3372 + -delta_H -31.8599 kJ/mol # Calculated enthalpy of reaction Autunite-H +# Enthalpy of formation: -4590.3 kJ/mol + -analytic -3.2179e+001 -3.8038e-002 -6.8629e+002 8.2724e+000 -1.1644e+001 +# -Range: 0-200 + +Azurite + Cu3(CO3)2(OH)2 +4.0000 H+ = + 2.0000 H2O + 2.0000 HCO3- + 3.0000 Cu++ + log_k 9.1607 + -delta_H -122.298 kJ/mol # Calculated enthalpy of reaction Azurite +# Enthalpy of formation: -390.1 kcal/mol + -analytic -4.4042e+002 -1.1934e-001 1.8053e+004 1.7158e+002 2.8182e+002 +# -Range: 0-300 + +B + B +1.5000 H2O +0.7500 O2 = + 1.0000 B(OH)3 + log_k 109.5654 + -delta_H -636.677 kJ/mol # Calculated enthalpy of reaction B +# Enthalpy of formation: 0 kJ/mol + -analytic 8.0471e+001 1.2577e-003 2.9653e+004 -2.8593e+001 4.6268e+002 +# -Range: 0-300 + +B2O3 + B2O3 +3.0000 H2O = + 2.0000 B(OH)3 + log_k 5.5464 + -delta_H -18.0548 kJ/mol # Calculated enthalpy of reaction B2O3 +# Enthalpy of formation: -1273.5 kJ/mol + -analytic 9.0905e+001 5.5365e-003 -2.6629e+003 -3.1553e+001 -4.1578e+001 +# -Range: 0-300 + +Ba + Ba +2.0000 H+ +0.5000 O2 = + 1.0000 Ba++ + 1.0000 H2O + log_k 141.2465 + -delta_H -817.416 kJ/mol # Calculated enthalpy of reaction Ba +# Enthalpy of formation: 0 kJ/mol + -analytic -2.5033e+001 -1.3917e-002 4.2849e+004 1.0786e+001 6.6863e+002 +# -Range: 0-300 + +Ba(OH)2:8H2O + Ba(OH)2:8H2O +2.0000 H+ = + 1.0000 Ba++ + 10.0000 H2O + log_k 24.4911 + -delta_H -55.4363 kJ/mol # Calculated enthalpy of reaction Ba(OH)2:8H2O +# Enthalpy of formation: -3340.59 kJ/mol + -analytic -2.3888e+002 -1.5791e-003 1.4097e+004 8.7518e+001 2.3947e+002 +# -Range: 0-200 + +Ba2Si3O8 + Ba2Si3O8 +4.0000 H+ = + 2.0000 Ba++ + 2.0000 H2O + 3.0000 SiO2 + log_k 23.3284 + -delta_H -95.3325 kJ/mol # Calculated enthalpy of reaction Ba2Si3O8 +# Enthalpy of formation: -4184.73 kJ/mol + -analytic -8.7226e+001 9.3125e-003 2.3147e+004 2.2012e+001 -2.1714e+006 +# -Range: 0-300 + +Ba2SiO4 + Ba2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Ba++ + 2.0000 H2O + log_k 44.5930 + -delta_H -237.206 kJ/mol # Calculated enthalpy of reaction Ba2SiO4 +# Enthalpy of formation: -2287.46 kJ/mol + -analytic -7.0350e+000 -5.1744e-003 1.4786e+004 3.1091e+000 -3.6972e+005 +# -Range: 0-300 + +Ba2U2O7 + Ba2U2O7 +6.0000 H+ = + 2.0000 Ba++ + 2.0000 UO2+ + 3.0000 H2O + log_k 36.4635 + -delta_H -243.057 kJ/mol # Calculated enthalpy of reaction Ba2U2O7 +# Enthalpy of formation: -3740 kJ/mol + -analytic -9.2562e+001 5.3866e-003 1.6852e+004 2.8647e+001 2.8621e+002 +# -Range: 0-200 + +Ba3UO6 + Ba3UO6 +8.0000 H+ = + 1.0000 UO2++ + 3.0000 Ba++ + 4.0000 H2O + log_k 94.3709 + -delta_H -564.885 kJ/mol # Calculated enthalpy of reaction Ba3UO6 +# Enthalpy of formation: -3210.4 kJ/mol + -analytic -1.3001e+002 -1.7395e-002 3.3977e+004 4.6715e+001 5.7703e+002 +# -Range: 0-200 + +BaBr2 + BaBr2 = + 1.0000 Ba++ + 2.0000 Br- + log_k 5.6226 + -delta_H -23.3887 kJ/mol # Calculated enthalpy of reaction BaBr2 +# Enthalpy of formation: -757.262 kJ/mol + -analytic -1.7689e+002 -7.1918e-002 4.7187e+003 7.6010e+001 7.3683e+001 +# -Range: 0-300 + +BaBr2:2H2O + BaBr2:2H2O = + 1.0000 Ba++ + 2.0000 Br- + 2.0000 H2O + log_k 2.2523 + -delta_H 13.7736 kJ/mol # Calculated enthalpy of reaction BaBr2:2H2O +# Enthalpy of formation: -1366.1 kJ/mol + -analytic -1.5506e+001 -1.6281e-002 -8.5727e+002 1.0296e+001 -1.4552e+001 +# -Range: 0-200 + +BaCl2 + BaCl2 = + 1.0000 Ba++ + 2.0000 Cl- + log_k 2.2707 + -delta_H -13.1563 kJ/mol # Calculated enthalpy of reaction BaCl2 +# Enthalpy of formation: -858.647 kJ/mol + -analytic -2.0393e+002 -7.8925e-002 4.8846e+003 8.6204e+001 7.6280e+001 +# -Range: 0-300 + +BaCl2:2H2O + BaCl2:2H2O = + 1.0000 Ba++ + 2.0000 Cl- + 2.0000 H2O + log_k 0.2459 + -delta_H 16.558 kJ/mol # Calculated enthalpy of reaction BaCl2:2H2O +# Enthalpy of formation: -1460.04 kJ/mol + -analytic -2.0350e+002 -7.3577e-002 3.7914e+003 8.6051e+001 5.9221e+001 +# -Range: 0-300 + +BaCl2:H2O + BaCl2:H2O = + 1.0000 Ba++ + 1.0000 H2O + 2.0000 Cl- + log_k 0.8606 + -delta_H 2.89433 kJ/mol # Calculated enthalpy of reaction BaCl2:H2O +# Enthalpy of formation: -1160.54 kJ/mol + -analytic -1.9572e+002 -7.3938e-002 4.0553e+003 8.2842e+001 6.3336e+001 +# -Range: 0-300 + +BaCrO4 + BaCrO4 = + 1.0000 Ba++ + 1.0000 CrO4-- + log_k -9.9322 + -delta_H 25.9115 kJ/mol # Calculated enthalpy of reaction BaCrO4 +# Enthalpy of formation: -345.293 kcal/mol + -analytic 2.3142e+001 -1.6617e-002 -3.6883e+003 -6.3687e+000 -6.2640e+001 +# -Range: 0-200 + +BaHPO4 + BaHPO4 = + 1.0000 Ba++ + 1.0000 HPO4-- + log_k -7.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaHPO4 +# Enthalpy of formation: 0 kcal/mol + +BaI2 + BaI2 = + 1.0000 Ba++ + 2.0000 I- + log_k 11.0759 + -delta_H -46.0408 kJ/mol # Calculated enthalpy of reaction BaI2 +# Enthalpy of formation: -605.408 kJ/mol + -analytic -1.7511e+002 -7.2206e-002 5.8696e+003 7.5974e+001 9.1641e+001 +# -Range: 0-300 + +BaMnO4 + BaMnO4 = + 1.0000 Ba++ + 1.0000 MnO4-- + log_k -10.0900 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaMnO4 +# Enthalpy of formation: 0 kcal/mol + +BaO + BaO +2.0000 H+ = + 1.0000 Ba++ + 1.0000 H2O + log_k 47.8036 + -delta_H -270.184 kJ/mol # Calculated enthalpy of reaction BaO +# Enthalpy of formation: -553.298 kJ/mol + -analytic -7.3273e+001 -1.7149e-002 1.6811e+004 2.8560e+001 -7.7510e+004 +# -Range: 0-300 + +BaS + BaS +1.0000 H+ = + 1.0000 Ba++ + 1.0000 HS- + log_k 16.2606 + -delta_H -92.9004 kJ/mol # Calculated enthalpy of reaction BaS +# Enthalpy of formation: -460.852 kJ/mol + -analytic -1.1819e+002 -4.3420e-002 7.4296e+003 4.9489e+001 1.1597e+002 +# -Range: 0-300 + +BaSeO3 + BaSeO3 = + 1.0000 Ba++ + 1.0000 SeO3-- + log_k -6.5615 + -delta_H -5.5658 kJ/mol # Calculated enthalpy of reaction BaSeO3 +# Enthalpy of formation: -1041.27 kJ/mol + -analytic 2.9742e+001 -1.7073e-002 -2.4532e+003 -9.2936e+000 -4.1669e+001 +# -Range: 0-200 + +BaSeO4 + BaSeO4 = + 1.0000 Ba++ + 1.0000 SeO4-- + log_k -7.4468 + -delta_H 8.9782 kJ/mol # Calculated enthalpy of reaction BaSeO4 +# Enthalpy of formation: -1145.77 kJ/mol + -analytic 2.4274e+001 -1.6289e-002 -2.8520e+003 -6.9949e+000 -4.8439e+001 +# -Range: 0-200 + +BaSiF6 + BaSiF6 +2.0000 H2O = + 1.0000 Ba++ + 1.0000 SiO2 + 4.0000 H+ + 6.0000 F- + log_k -32.1771 + -delta_H 95.2555 kJ/mol # Calculated enthalpy of reaction BaSiF6 +# Enthalpy of formation: -2951.01 kJ/mol + -analytic -6.4766e+000 -3.8410e-002 0.0000e+000 0.0000e+000 -1.2701e+006 +# -Range: 0-200 + +BaU2O7 + BaU2O7 +6.0000 H+ = + 1.0000 Ba++ + 2.0000 UO2++ + 3.0000 H2O + log_k 21.9576 + -delta_H -195.959 kJ/mol # Calculated enthalpy of reaction BaU2O7 +# Enthalpy of formation: -3237.2 kJ/mol + -analytic -1.2254e+002 -1.0941e-002 1.4452e+004 4.0125e+001 2.4546e+002 +# -Range: 0-200 + +BaUO4 + BaUO4 +4.0000 H+ = + 1.0000 Ba++ + 1.0000 UO2++ + 2.0000 H2O + log_k 18.2007 + -delta_H -134.521 kJ/mol # Calculated enthalpy of reaction BaUO4 +# Enthalpy of formation: -1993.8 kJ/mol + -analytic -6.7113e+001 -1.6340e-002 8.7592e+003 2.4571e+001 1.3670e+002 +# -Range: 0-300 + +BaZrO3 + BaZrO3 +4.0000 H+ = + 1.0000 Ba++ + 1.0000 H2O + 1.0000 Zr(OH)2++ + log_k -94.4716 + -delta_H 505.159 kJ/mol # Calculated enthalpy of reaction BaZrO3 +# Enthalpy of formation: -578.27 kcal/mol + -analytic -5.3606e+001 -1.0096e-002 -2.4894e+004 1.8446e+001 -4.2271e+002 +# -Range: 0-200 + +Baddeleyite + ZrO2 +2.0000 H+ = + 1.0000 Zr(OH)2++ + log_k -7.9405 + -delta_H 9.72007 kJ/mol # Calculated enthalpy of reaction Baddeleyite +# Enthalpy of formation: -1100.56 kJ/mol + -analytic -2.5188e-001 -4.6374e-003 -1.0635e+003 -1.1055e+000 -1.6595e+001 +# -Range: 0-300 + +Barite + BaSO4 = + 1.0000 Ba++ + 1.0000 SO4-- + log_k -9.9711 + -delta_H 25.9408 kJ/mol # Calculated enthalpy of reaction Barite +# Enthalpy of formation: -352.1 kcal/mol + -analytic -1.8747e+002 -7.5521e-002 2.0790e+003 7.7998e+001 3.2497e+001 +# -Range: 0-300 + +Barytocalcite + BaCa(CO3)2 +2.0000 H+ = + 1.0000 Ba++ + 1.0000 Ca++ + 2.0000 HCO3- + log_k 2.7420 + -delta_H 0 # Not possible to calculate enthalpy of reaction Barytocalcite +# Enthalpy of formation: 0 kcal/mol + +Bassanite + CaSO4:0.5H2O = + 0.5000 H2O + 1.0000 Ca++ + 1.0000 SO4-- + log_k -3.6615 + -delta_H -18.711 kJ/mol # Calculated enthalpy of reaction Bassanite +# Enthalpy of formation: -1576.89 kJ/mol + -analytic -2.2010e+002 -8.0230e-002 5.5092e+003 8.9651e+001 8.6031e+001 +# -Range: 0-300 + +Bassetite + Fe(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Fe++ + 2.0000 HPO4-- + 2.0000 UO2++ + log_k -17.7240 + -delta_H -114.841 kJ/mol # Calculated enthalpy of reaction Bassetite +# Enthalpy of formation: -1099.33 kcal/mol + -analytic -5.7788e+001 -4.5400e-002 4.0119e+003 1.6216e+001 6.8147e+001 +# -Range: 0-200 + +Be + Be +2.0000 H+ +0.5000 O2 = + 1.0000 Be++ + 1.0000 H2O + log_k 104.2077 + -delta_H -662.608 kJ/mol # Calculated enthalpy of reaction Be +# Enthalpy of formation: 0 kJ/mol + -analytic -9.3960e+001 -2.4749e-002 3.6714e+004 3.3295e+001 5.7291e+002 +# -Range: 0-300 + +Be13U + Be13U +30.0000 H+ +7.5000 O2 = + 1.0000 U++++ + 13.0000 Be++ + 15.0000 H2O + log_k 1504.5350 + -delta_H -9601.04 kJ/mol # Calculated enthalpy of reaction Be13U +# Enthalpy of formation: -163.6 kJ/mol + -analytic -1.2388e+003 -3.2848e-001 5.2816e+005 4.3222e+002 8.2419e+003 +# -Range: 0-300 + +Beidellite-Ca + Ca.165Al2.33Si3.67O10(OH)2 +7.3200 H+ = + 0.1650 Ca++ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O + log_k 5.5914 + -delta_H -162.403 kJ/mol # Calculated enthalpy of reaction Beidellite-Ca +# Enthalpy of formation: -1370.66 kcal/mol + -analytic 2.3887e+001 4.4178e-003 1.5296e+004 -2.2343e+001 -1.4025e+006 +# -Range: 0-300 + +Beidellite-Cs + Cs.33Si3.67Al2.33O10(OH)2 +7.3200 H+ = + 0.3300 Cs+ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O + log_k 5.1541 + -delta_H -149.851 kJ/mol # Calculated enthalpy of reaction Beidellite-Cs +# Enthalpy of formation: -1372.59 kcal/mol + -analytic 2.1244e+001 2.1705e-003 1.4504e+004 -2.0250e+001 -1.3712e+006 +# -Range: 0-300 + +Beidellite-H + H.33Al2.33Si3.67O10(OH)2 +6.9900 H+ = + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O + log_k 4.6335 + -delta_H -154.65 kJ/mol # Calculated enthalpy of reaction Beidellite-H +# Enthalpy of formation: -1351.1 kcal/mol + -analytic 5.4070e+000 3.4064e-003 1.6284e+004 -1.6028e+001 -1.5014e+006 +# -Range: 0-300 + +Beidellite-K + K.33Al2.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 K+ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O + log_k 5.3088 + -delta_H -150.834 kJ/mol # Calculated enthalpy of reaction Beidellite-K +# Enthalpy of formation: -1371.9 kcal/mol + -analytic 1.0792e+001 3.4419e-003 1.5760e+004 -1.7333e+001 -1.4779e+006 +# -Range: 0-300 + +Beidellite-Mg + Mg.165Al2.33Si3.67O10(OH)2 +7.3200 H+ = + 0.1650 Mg++ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O + log_k 5.5537 + -delta_H -165.455 kJ/mol # Calculated enthalpy of reaction Beidellite-Mg +# Enthalpy of formation: -1366.89 kcal/mol + -analytic 1.3375e+001 3.0420e-003 1.5947e+004 -1.8728e+001 -1.4242e+006 +# -Range: 0-300 + +Beidellite-Na + Na.33Al2.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 Na+ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O + log_k 5.6473 + -delta_H -155.846 kJ/mol # Calculated enthalpy of reaction Beidellite-Na +# Enthalpy of formation: -1369.76 kcal/mol + -analytic 1.1504e+001 3.9871e-003 1.5818e+004 -1.7762e+001 -1.4485e+006 +# -Range: 0-300 + +Berlinite + AlPO4 +1.0000 H+ = + 1.0000 Al+++ + 1.0000 HPO4-- + log_k -7.2087 + -delta_H -96.6313 kJ/mol # Calculated enthalpy of reaction Berlinite +# Enthalpy of formation: -1733.85 kJ/mol + -analytic -2.8134e+002 -9.9933e-002 1.0308e+004 1.0883e+002 1.6094e+002 +# -Range: 0-300 + +Berndtite + SnS2 = + 1.0000 S2-- + 1.0000 Sn++ + log_k -34.5393 + -delta_H 0 # Not possible to calculate enthalpy of reaction Berndtite +# Enthalpy of formation: -36.7 kcal/mol + -analytic -2.0311e+002 -7.6462e-002 -4.9879e+003 8.4082e+001 -7.7772e+001 +# -Range: 0-300 + +Bieberite + CoSO4:7H2O = + 1.0000 Co++ + 1.0000 SO4-- + 7.0000 H2O + log_k -2.5051 + -delta_H 11.3885 kJ/mol # Calculated enthalpy of reaction Bieberite +# Enthalpy of formation: -2980.02 kJ/mol + -analytic -2.6405e+002 -7.2497e-002 6.6673e+003 1.0538e+002 1.0411e+002 +# -Range: 0-300 + +Birnessite + Mn8O14:5H2O +4.0000 H+ = + 3.0000 MnO4-- + 5.0000 Mn++ + 7.0000 H2O + log_k -85.5463 + -delta_H 0 # Not possible to calculate enthalpy of reaction Birnessite +# Enthalpy of formation: 0 kcal/mol + +Bischofite + MgCl2:6H2O = + 1.0000 Mg++ + 2.0000 Cl- + 6.0000 H2O + log_k 4.3923 + -delta_H 0 # Not possible to calculate enthalpy of reaction Bischofite +# Enthalpy of formation: 0 kcal/mol + +Bixbyite + Mn2O3 +6.0000 H+ = + 2.0000 Mn+++ + 3.0000 H2O + log_k -0.9655 + -delta_H -190.545 kJ/mol # Calculated enthalpy of reaction Bixbyite +# Enthalpy of formation: -958.971 kJ/mol + -analytic -1.1600e+002 -2.8056e-003 1.3418e+004 2.8639e+001 2.0941e+002 +# -Range: 0-300 + +Bloedite + Na2Mg(SO4)2:4H2O = + 1.0000 Mg++ + 2.0000 Na+ + 2.0000 SO4-- + 4.0000 H2O + log_k -2.4777 + -delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite +# Enthalpy of formation: 0 kcal/mol + +Boehmite + AlO2H +3.0000 H+ = + 1.0000 Al+++ + 2.0000 H2O + log_k 7.5642 + -delta_H -113.282 kJ/mol # Calculated enthalpy of reaction Boehmite +# Enthalpy of formation: -238.24 kcal/mol + -analytic -1.2196e+002 -3.1138e-002 8.8643e+003 4.4075e+001 1.3835e+002 +# -Range: 0-300 + +Boltwoodite + K(H3O)(UO2)SiO4 +3.0000 H+ = + 1.0000 K+ + 1.0000 SiO2 + 1.0000 UO2++ + 3.0000 H2O + log_k 14.8857 + -delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite +# Enthalpy of formation: 0 kcal/mol + +Boltwoodite-Na + Na.7K.3(H3O)(UO2)SiO4:H2O +3.0000 H+ = + 0.3000 K+ + 0.7000 Na+ + 1.0000 SiO2 + 1.0000 UO2++ + 4.0000 H2O + log_k 14.5834 + -delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite-Na +# Enthalpy of formation: 0 kcal/mol + +Borax + Na2(B4O5(OH)4):8H2O +2.0000 H+ = + 2.0000 Na+ + 4.0000 B(OH)3 + 5.0000 H2O + log_k 12.0395 + -delta_H 80.5145 kJ/mol # Calculated enthalpy of reaction Borax +# Enthalpy of formation: -6288.44 kJ/mol + -analytic 7.8374e+001 1.9328e-002 -5.3279e+003 -2.1914e+001 -8.3160e+001 +# -Range: 0-300 + +Boric_acid + B(OH)3 = + 1.0000 B(OH)3 + log_k -0.1583 + -delta_H 20.2651 kJ/mol # Calculated enthalpy of reaction Boric_acid +# Enthalpy of formation: -1094.8 kJ/mol + -analytic 3.9122e+001 6.4058e-003 -2.2525e+003 -1.3592e+001 -3.5160e+001 +# -Range: 0-300 + +Bornite + Cu5FeS4 +4.0000 H+ = + 1.0000 Cu++ + 1.0000 Fe++ + 4.0000 Cu+ + 4.0000 HS- + log_k -102.4369 + -delta_H 530.113 kJ/mol # Calculated enthalpy of reaction Bornite +# Enthalpy of formation: -79.922 kcal/mol + -analytic -7.0495e+002 -2.0082e-001 -9.1376e+003 2.8004e+002 -1.4238e+002 +# -Range: 0-300 + +Brezinaite + Cr3S4 +4.0000 H+ = + 1.0000 Cr++ + 2.0000 Cr+++ + 4.0000 HS- + log_k 2.7883 + -delta_H -216.731 kJ/mol # Calculated enthalpy of reaction Brezinaite +# Enthalpy of formation: -111.9 kcal/mol + -analytic -7.0528e+001 -3.6568e-002 1.0598e+004 1.9665e+001 1.8000e+002 +# -Range: 0-200 + +Brochantite + Cu4(SO4)(OH)6 +6.0000 H+ = + 1.0000 SO4-- + 4.0000 Cu++ + 6.0000 H2O + log_k 15.4363 + -delta_H -163.158 kJ/mol # Calculated enthalpy of reaction Brochantite +# Enthalpy of formation: -2198.72 kJ/mol + -analytic -2.3609e+002 -3.9046e-002 1.5970e+004 8.4701e+001 2.7127e+002 +# -Range: 0-200 + +Bromellite + BeO +2.0000 H+ = + 1.0000 Be++ + 1.0000 H2O + log_k 1.1309 + -delta_H -59.2743 kJ/mol # Calculated enthalpy of reaction Bromellite +# Enthalpy of formation: -609.4 kJ/mol + -analytic 1.4790e+002 -4.6004e-001 -3.2577e+004 4.0273e+001 -5.0837e+002 +# -Range: 0-300 + +Brucite + Mg(OH)2 +2.0000 H+ = + 1.0000 Mg++ + 2.0000 H2O + log_k 16.2980 + -delta_H -111.34 kJ/mol # Calculated enthalpy of reaction Brucite +# Enthalpy of formation: -221.39 kcal/mol + -analytic -1.0280e+002 -1.9759e-002 9.0180e+003 3.8282e+001 1.4075e+002 +# -Range: 0-300 + +Brushite + CaHPO4:2H2O = + 1.0000 Ca++ + 1.0000 HPO4-- + 2.0000 H2O + log_k 6.5500 + -delta_H 0 # Not possible to calculate enthalpy of reaction Brushite +# Enthalpy of formation: 0 kcal/mol + +Bunsenite + NiO +2.0000 H+ = + 1.0000 H2O + 1.0000 Ni++ + log_k 12.4719 + -delta_H -100.069 kJ/mol # Calculated enthalpy of reaction Bunsenite +# Enthalpy of formation: -57.3 kcal/mol + -analytic -8.1664e+001 -1.9796e-002 7.4064e+003 3.0385e+001 1.1559e+002 +# -Range: 0-300 + +Burkeite + Na6CO3(SO4)2 +1.0000 H+ = + 1.0000 HCO3- + 2.0000 SO4-- + 6.0000 Na+ + log_k 9.4866 + -delta_H 0 # Not possible to calculate enthalpy of reaction Burkeite +# Enthalpy of formation: 0 kcal/mol + +C + C +1.0000 H2O +1.0000 O2 = + 1.0000 H+ + 1.0000 HCO3- + log_k 64.1735 + -delta_H -391.961 kJ/mol # Calculated enthalpy of reaction C +# Enthalpy of formation: 0 kcal/mol + -analytic -3.5556e+001 -3.3691e-002 1.9774e+004 1.7548e+001 3.0856e+002 +# -Range: 0-300 + +Ca + Ca +2.0000 H+ +0.5000 O2 = + 1.0000 Ca++ + 1.0000 H2O + log_k 139.8465 + -delta_H -822.855 kJ/mol # Calculated enthalpy of reaction Ca +# Enthalpy of formation: 0 kJ/mol + -analytic -1.1328e+002 -2.6554e-002 4.7638e+004 4.1989e+001 -2.3545e+005 +# -Range: 0-300 + +Ca-Al_Pyroxene + CaAl2SiO6 +8.0000 H+ = + 1.0000 Ca++ + 1.0000 SiO2 + 2.0000 Al+++ + 4.0000 H2O + log_k 35.9759 + -delta_H -361.548 kJ/mol # Calculated enthalpy of reaction Ca-Al_Pyroxene +# Enthalpy of formation: -783.793 kcal/mol + -analytic -1.4664e+002 -5.0409e-002 2.1045e+004 5.1318e+001 3.2843e+002 +# -Range: 0-300 + +Ca2Al2O5:8H2O + Ca2Al2O5:8H2O +10.0000 H+ = + 2.0000 Al+++ + 2.0000 Ca++ + 13.0000 H2O + log_k 59.5687 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Al2O5:8H2O +# Enthalpy of formation: 0 kcal/mol + +Ca2Cl2(OH)2:H2O + Ca2Cl2(OH)2:H2O +2.0000 H+ = + 2.0000 Ca++ + 2.0000 Cl- + 3.0000 H2O + log_k 26.2901 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Cl2(OH)2:H2O +# Enthalpy of formation: 0 kcal/mol + +Ca2V2O7 + Ca2V2O7 +1.0000 H2O = + 2.0000 Ca++ + 2.0000 H+ + 2.0000 VO4--- + log_k -39.7129 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2V2O7 +# Enthalpy of formation: -3083.46 kJ/mol + +Ca3(AsO4)2 + Ca3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Ca++ + log_k 17.8160 + -delta_H -149.956 kJ/mol # Calculated enthalpy of reaction Ca3(AsO4)2 +# Enthalpy of formation: -3298.41 kJ/mol + -analytic -1.4011e+002 -4.2945e-002 1.0981e+004 5.4107e+001 1.8652e+002 +# -Range: 0-200 + +Ca3Al2O6 + Ca3Al2O6 +12.0000 H+ = + 2.0000 Al+++ + 3.0000 Ca++ + 6.0000 H2O + log_k 113.0460 + -delta_H -833.336 kJ/mol # Calculated enthalpy of reaction Ca3Al2O6 +# Enthalpy of formation: -857.492 kcal/mol + -analytic -2.7163e+002 -5.2897e-002 5.0815e+004 9.2946e+001 8.6300e+002 +# -Range: 0-200 + +Ca3V2O8 + Ca3V2O8 = + 2.0000 VO4--- + 3.0000 Ca++ + log_k -18.3234 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca3V2O8 +# Enthalpy of formation: -3778.1 kJ/mol + +Ca4Al2Fe2O10 + Ca4Al2Fe2O10 +20.0000 H+ = + 2.0000 Al+++ + 2.0000 Fe+++ + 4.0000 Ca++ + 10.0000 H2O + log_k 140.5050 + -delta_H -1139.86 kJ/mol # Calculated enthalpy of reaction Ca4Al2Fe2O10 +# Enthalpy of formation: -1211 kcal/mol + -analytic -4.1808e+002 -8.2787e-002 7.0288e+004 1.4043e+002 1.1937e+003 +# -Range: 0-200 + +Ca4Al2O7:13H2O + Ca4Al2O7:13H2O +14.0000 H+ = + 2.0000 Al+++ + 4.0000 Ca++ + 20.0000 H2O + log_k 107.2537 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:13H2O +# Enthalpy of formation: 0 kcal/mol + +Ca4Al2O7:19H2O + Ca4Al2O7:19H2O +14.0000 H+ = + 2.0000 Al+++ + 4.0000 Ca++ + 26.0000 H2O + log_k 103.6812 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:19H2O +# Enthalpy of formation: 0 kcal/mol + +Ca4Cl2(OH)6:13H2O + Ca4Cl2(OH)6:13H2O +6.0000 H+ = + 2.0000 Cl- + 4.0000 Ca++ + 19.0000 H2O + log_k 68.3283 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Cl2(OH)6:13H2O +# Enthalpy of formation: 0 kcal/mol + +CaAl2O4 + CaAl2O4 +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 4.0000 H2O + log_k 46.9541 + -delta_H -436.952 kJ/mol # Calculated enthalpy of reaction CaAl2O4 +# Enthalpy of formation: -555.996 kcal/mol + -analytic -3.0378e+002 -7.9356e-002 3.0096e+004 1.1049e+002 4.6971e+002 +# -Range: 0-300 + +CaAl2O4:10H2O + CaAl2O4:10H2O +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 14.0000 H2O + log_k 37.9946 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaAl2O4:10H2O +# Enthalpy of formation: 0 kcal/mol + +CaAl4O7 + CaAl4O7 +14.0000 H+ = + 1.0000 Ca++ + 4.0000 Al+++ + 7.0000 H2O + log_k 68.6138 + -delta_H -718.464 kJ/mol # Calculated enthalpy of reaction CaAl4O7 +# Enthalpy of formation: -951.026 kcal/mol + -analytic -3.1044e+002 -6.7078e-002 4.4566e+004 1.0085e+002 7.5689e+002 +# -Range: 0-200 + +CaSO4:0.5H2O(beta) + CaSO4:0.5H2O = + 0.5000 H2O + 1.0000 Ca++ + 1.0000 SO4-- + log_k -3.4934 + -delta_H -20.804 kJ/mol # Calculated enthalpy of reaction CaSO4:0.5H2O(beta) +# Enthalpy of formation: -1574.8 kJ/mol + -analytic -2.3054e+002 -8.2832e-002 5.9132e+003 9.3705e+001 9.2338e+001 +# -Range: 0-300 + +CaSeO3:2H2O + CaSeO3:2H2O = + 1.0000 Ca++ + 1.0000 SeO3-- + 2.0000 H2O + log_k -4.6213 + -delta_H -14.1963 kJ/mol # Calculated enthalpy of reaction CaSeO3:2H2O +# Enthalpy of formation: -384.741 kcal/mol + -analytic -4.1771e+001 -2.0735e-002 9.7870e+002 1.6180e+001 1.6634e+001 +# -Range: 0-200 + +CaSeO4 + CaSeO4 = + 1.0000 Ca++ + 1.0000 SeO4-- + log_k -3.0900 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaSeO4 +# Enthalpy of formation: 0 kcal/mol + +CaUO4 + CaUO4 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 UO2++ + 2.0000 H2O + log_k 15.9420 + -delta_H -131.46 kJ/mol # Calculated enthalpy of reaction CaUO4 +# Enthalpy of formation: -2002.3 kJ/mol + -analytic -8.7902e+001 -1.9810e-002 9.2354e+003 3.1832e+001 1.4414e+002 +# -Range: 0-300 + +CaV2O6 + CaV2O6 +2.0000 H2O = + 1.0000 Ca++ + 2.0000 VO4--- + 4.0000 H+ + log_k -51.3617 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaV2O6 +# Enthalpy of formation: -2329.34 kJ/mol + +CaZrO3 + CaZrO3 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + 1.0000 Zr(OH)2++ + log_k -148.5015 + -delta_H 801.282 kJ/mol # Calculated enthalpy of reaction CaZrO3 +# Enthalpy of formation: -650.345 kcal/mol + -analytic -7.7908e+001 -1.4388e-002 -3.9635e+004 2.6932e+001 -6.7303e+002 +# -Range: 0-200 + +Cadmoselite + CdSe = + 1.0000 Cd++ + 1.0000 Se-- + log_k -33.8428 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cadmoselite +# Enthalpy of formation: -34.6 kcal/mol + -analytic -5.3432e+001 -1.3973e-002 -5.8989e+003 1.7591e+001 -9.2031e+001 +# -Range: 0-300 + +Calcite + CaCO3 +1.0000 H+ = + 1.0000 Ca++ + 1.0000 HCO3- + log_k 1.8487 + -delta_H -25.7149 kJ/mol # Calculated enthalpy of reaction Calcite +# Enthalpy of formation: -288.552 kcal/mol + -analytic -1.4978e+002 -4.8370e-002 4.8974e+003 6.0458e+001 7.6464e+001 +# -Range: 0-300 + +Calomel + Hg2Cl2 = + 1.0000 Hg2++ + 2.0000 Cl- + log_k -17.8241 + -delta_H 98.0267 kJ/mol # Calculated enthalpy of reaction Calomel +# Enthalpy of formation: -265.37 kJ/mol + -analytic -4.8868e+001 -2.5540e-002 -2.8439e+003 1.9475e+001 -4.8277e+001 +# -Range: 0-200 + +Carnallite + KMgCl3:6H2O = + 1.0000 K+ + 1.0000 Mg++ + 3.0000 Cl- + 6.0000 H2O + log_k 4.2721 + -delta_H 0 # Not possible to calculate enthalpy of reaction Carnallite +# Enthalpy of formation: 0 kcal/mol + +Carnotite + K2(UO2)2(VO4)2 = + 2.0000 K+ + 2.0000 UO2++ + 2.0000 VO4--- + log_k -56.3811 + -delta_H 0 # Not possible to calculate enthalpy of reaction Carnotite +# Enthalpy of formation: -1173.9 kJ/mol + +Cassiterite + SnO2 +2.0000 H+ = + 0.5000 O2 + 1.0000 H2O + 1.0000 Sn++ + log_k -46.1203 + -delta_H 280.048 kJ/mol # Calculated enthalpy of reaction Cassiterite +# Enthalpy of formation: -138.8 kcal/mol + -analytic -8.9264e+001 -1.5743e-002 -1.1497e+004 3.4917e+001 -1.7937e+002 +# -Range: 0-300 + +Cattierite + CoS2 = + 1.0000 Co++ + 1.0000 S2-- + log_k -29.9067 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cattierite +# Enthalpy of formation: -36.589 kcal/mol + -analytic -2.1970e+002 -7.8585e-002 -1.9592e+003 8.8809e+001 -3.0507e+001 +# -Range: 0-300 + +Cd + Cd +2.0000 H+ +0.5000 O2 = + 1.0000 Cd++ + 1.0000 H2O + log_k 56.6062 + -delta_H -355.669 kJ/mol # Calculated enthalpy of reaction Cd +# Enthalpy of formation: 0 kJ/mol + -analytic -7.2027e+001 -2.0250e-002 2.0474e+004 2.6814e+001 -3.2348e+004 +# -Range: 0-300 + +Cd(BO2)2 + Cd(BO2)2 +2.0000 H+ +2.0000 H2O = + 1.0000 Cd++ + 2.0000 B(OH)3 + log_k 9.8299 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(BO2)2 +# Enthalpy of formation: 0 kcal/mol + +Cd(IO3)2 + Cd(IO3)2 = + 1.0000 Cd++ + 2.0000 IO3- + log_k -7.5848 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(IO3)2 +# Enthalpy of formation: 0 kcal/mol + +Cd(OH)2 + Cd(OH)2 +2.0000 H+ = + 1.0000 Cd++ + 2.0000 H2O + log_k 13.7382 + -delta_H -87.0244 kJ/mol # Calculated enthalpy of reaction Cd(OH)2 +# Enthalpy of formation: -560.55 kJ/mol + -analytic -7.7001e+001 -6.9251e-003 7.4684e+003 2.7380e+001 1.2685e+002 +# -Range: 0-200 + +Cd(OH)Cl + Cd(OH)Cl +1.0000 H+ = + 1.0000 Cd++ + 1.0000 Cl- + 1.0000 H2O + log_k 3.5435 + -delta_H -30.3888 kJ/mol # Calculated enthalpy of reaction Cd(OH)Cl +# Enthalpy of formation: -498.427 kJ/mol + -analytic -4.5477e+001 -1.5809e-002 2.5333e+003 1.8279e+001 4.3035e+001 +# -Range: 0-200 + +Cd3(AsO4)2 + Cd3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Cd++ + log_k 4.0625 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(AsO4)2 +# Enthalpy of formation: 0 kcal/mol + +Cd3(PO4)2 + Cd3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Cd++ + log_k -7.8943 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(PO4)2 +# Enthalpy of formation: 0 kcal/mol + +Cd3(SO4)(OH)4 + Cd3(SO4)(OH)4 +4.0000 H+ = + 1.0000 SO4-- + 3.0000 Cd++ + 4.0000 H2O + log_k 22.5735 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)(OH)4 +# Enthalpy of formation: 0 kcal/mol + +Cd3(SO4)2(OH)2 + Cd3(SO4)2(OH)2 +2.0000 H+ = + 2.0000 H2O + 2.0000 SO4-- + 3.0000 Cd++ + log_k 6.7180 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)2(OH)2 +# Enthalpy of formation: 0 kcal/mol + +CdBr2 + CdBr2 = + 1.0000 Cd++ + 2.0000 Br- + log_k -1.8470 + -delta_H -2.67548 kJ/mol # Calculated enthalpy of reaction CdBr2 +# Enthalpy of formation: -316.229 kJ/mol + -analytic 1.3056e+000 -2.0628e-002 -1.3318e+003 3.0126e+000 -2.2616e+001 +# -Range: 0-200 + +CdBr2:4H2O + CdBr2:4H2O = + 1.0000 Cd++ + 2.0000 Br- + 4.0000 H2O + log_k -2.3378 + -delta_H 30.2812 kJ/mol # Calculated enthalpy of reaction CdBr2:4H2O +# Enthalpy of formation: -1492.54 kJ/mol + -analytic -1.0038e+002 -2.1045e-002 1.6896e+003 3.9864e+001 2.8726e+001 +# -Range: 0-200 + +CdCl2 + CdCl2 = + 1.0000 Cd++ + 2.0000 Cl- + log_k -0.6474 + -delta_H -18.5391 kJ/mol # Calculated enthalpy of reaction CdCl2 +# Enthalpy of formation: -391.518 kJ/mol + -analytic -1.5230e+001 -2.4574e-002 -8.1017e+001 8.9599e+000 -1.3702e+000 +# -Range: 0-200 + +CdCl2(NH3)2 + CdCl2(NH3)2 = + 1.0000 Cd++ + 2.0000 Cl- + 2.0000 NH3 + log_k -8.7864 + -delta_H 63.534 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)2 +# Enthalpy of formation: -636.265 kJ/mol + -analytic -5.5283e+001 -2.1791e-002 -2.1150e+003 2.4279e+001 -3.5896e+001 +# -Range: 0-200 + +CdCl2(NH3)4 + CdCl2(NH3)4 = + 1.0000 Cd++ + 2.0000 Cl- + 4.0000 NH3 + log_k -6.8044 + -delta_H 81.7931 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)4 +# Enthalpy of formation: -817.198 kJ/mol + -analytic -9.5682e+001 -1.8853e-002 -8.3875e+002 3.9322e+001 -1.4210e+001 +# -Range: 0-200 + +CdCl2(NH3)6 + CdCl2(NH3)6 = + 1.0000 Cd++ + 2.0000 Cl- + 6.0000 NH3 + log_k -4.7524 + -delta_H 97.2971 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)6 +# Enthalpy of formation: -995.376 kJ/mol + -analytic -1.3662e+002 -1.5941e-002 5.8572e+002 5.4415e+001 9.9937e+000 +# -Range: 0-200 + +CdCl2:H2O + CdCl2:H2O = + 1.0000 Cd++ + 1.0000 H2O + 2.0000 Cl- + log_k -1.6747 + -delta_H -7.44943 kJ/mol # Calculated enthalpy of reaction CdCl2:H2O +# Enthalpy of formation: -688.446 kJ/mol + -analytic -4.1097e+001 -2.4685e-002 5.2687e+002 1.8188e+001 8.9615e+000 +# -Range: 0-200 + +CdCr2O4 + CdCr2O4 +8.0000 H+ = + 1.0000 Cd++ + 2.0000 Cr+++ + 4.0000 H2O + log_k 14.9969 + -delta_H -255.676 kJ/mol # Calculated enthalpy of reaction CdCr2O4 +# Enthalpy of formation: -344.3 kcal/mol + -analytic -1.7446e+002 -9.1086e-003 1.9223e+004 5.1605e+001 3.2650e+002 +# -Range: 0-200 + +CdF2 + CdF2 = + 1.0000 Cd++ + 2.0000 F- + log_k -1.1464 + -delta_H -46.064 kJ/mol # Calculated enthalpy of reaction CdF2 +# Enthalpy of formation: -700.529 kJ/mol + -analytic -3.0654e+001 -2.4790e-002 1.7893e+003 1.2482e+001 3.0395e+001 +# -Range: 0-200 + +CdI2 + CdI2 = + 1.0000 Cd++ + 2.0000 I- + log_k -3.4825 + -delta_H 13.7164 kJ/mol # Calculated enthalpy of reaction CdI2 +# Enthalpy of formation: -203.419 kJ/mol + -analytic -1.5446e+001 -2.4758e-002 -1.6422e+003 1.0041e+001 -2.7882e+001 +# -Range: 0-200 + +CdS + CdS +1.0000 H+ = + 1.0000 Cd++ + 1.0000 HS- + log_k -15.9095 + -delta_H 70.1448 kJ/mol # Calculated enthalpy of reaction CdS +# Enthalpy of formation: -162.151 kJ/mol + -analytic -2.9492e+001 -1.5181e-002 -3.4695e+003 1.2019e+001 -5.8907e+001 +# -Range: 0-200 + +CdSO4 + CdSO4 = + 1.0000 Cd++ + 1.0000 SO4-- + log_k -0.1061 + -delta_H -52.1304 kJ/mol # Calculated enthalpy of reaction CdSO4 +# Enthalpy of formation: -933.369 kJ/mol + -analytic 7.7104e+000 -1.7161e-002 8.7067e+002 -2.2763e+000 1.4783e+001 +# -Range: 0-200 + +CdSO4:2.667H2O + CdSO4:2.667H2O = + 1.0000 Cd++ + 1.0000 SO4-- + 2.6670 H2O + log_k -1.8015 + -delta_H -18.5302 kJ/mol # Calculated enthalpy of reaction CdSO4:2.667H2O +# Enthalpy of formation: -1729.3 kJ/mol + -analytic -5.0331e+001 -1.4983e-002 2.0271e+003 1.8665e+001 3.4440e+001 +# -Range: 0-200 + +CdSO4:H2O + CdSO4:H2O = + 1.0000 Cd++ + 1.0000 H2O + 1.0000 SO4-- + log_k -1.6529 + -delta_H -31.6537 kJ/mol # Calculated enthalpy of reaction CdSO4:H2O +# Enthalpy of formation: -1239.68 kJ/mol + -analytic -1.7142e+001 -1.7295e-002 9.9184e+002 6.9943e+000 1.6849e+001 +# -Range: 0-200 + +CdSeO3 + CdSeO3 = + 1.0000 Cd++ + 1.0000 SeO3-- + log_k -8.8086 + -delta_H -9.92156 kJ/mol # Calculated enthalpy of reaction CdSeO3 +# Enthalpy of formation: -575.169 kJ/mol + -analytic 7.1762e+000 -1.8892e-002 -1.4680e+003 -2.1984e+000 -2.4932e+001 +# -Range: 0-200 + +CdSeO4 + CdSeO4 = + 1.0000 Cd++ + 1.0000 SeO4-- + log_k -2.2132 + -delta_H -41.9836 kJ/mol # Calculated enthalpy of reaction CdSeO4 +# Enthalpy of formation: -633.063 kJ/mol + -analytic -4.9901e+000 -1.9755e-002 7.3162e+002 2.5063e+000 1.2426e+001 +# -Range: 0-200 + +CdSiO3 + CdSiO3 +2.0000 H+ = + 1.0000 Cd++ + 1.0000 H2O + 1.0000 SiO2 + log_k 7.5136 + -delta_H -50.3427 kJ/mol # Calculated enthalpy of reaction CdSiO3 +# Enthalpy of formation: -1189.09 kJ/mol + -analytic 2.6419e+002 6.2488e-002 -5.3518e+003 -1.0401e+002 -9.0973e+001 +# -Range: 0-200 + +Ce + Ce +3.0000 H+ +0.7500 O2 = + 1.0000 Ce+++ + 1.5000 H2O + log_k 182.9563 + -delta_H -1120.06 kJ/mol # Calculated enthalpy of reaction Ce +# Enthalpy of formation: 0 kJ/mol + -analytic -5.1017e+001 -2.6149e-002 5.8511e+004 1.8382e+001 9.1302e+002 +# -Range: 0-300 + +Ce(OH)3 + Ce(OH)3 +3.0000 H+ = + 1.0000 Ce+++ + 3.0000 H2O + log_k 19.8852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Ce(OH)3(am) + Ce(OH)3 +3.0000 H+ = + 1.0000 Ce+++ + 3.0000 H2O + log_k 21.1852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Ce2(CO3)3:8H2O + Ce2(CO3)3:8H2O +3.0000 H+ = + 2.0000 Ce+++ + 3.0000 HCO3- + 8.0000 H2O + log_k -4.1136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(CO3)3:8H2O +# Enthalpy of formation: 0 kcal/mol + +Ce2O3 + Ce2O3 +6.0000 H+ = + 2.0000 Ce+++ + 3.0000 H2O + log_k 62.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2O3 +# Enthalpy of formation: 0 kcal/mol + +Ce3(PO4)4 + Ce3(PO4)4 +4.0000 H+ = + 3.0000 Ce++++ + 4.0000 HPO4-- + log_k -40.8127 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(PO4)4 +# Enthalpy of formation: 0 kcal/mol + +CeF3:.5H2O + CeF3:.5H2O = + 0.5000 H2O + 1.0000 Ce+++ + 3.0000 F- + log_k -18.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction CeF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +CeO2 + CeO2 +4.0000 H+ = + 1.0000 Ce++++ + 2.0000 H2O + log_k -8.1600 + -delta_H 0 # Not possible to calculate enthalpy of reaction CeO2 +# Enthalpy of formation: 0 kcal/mol + +CePO4:10H2O + CePO4:10H2O +1.0000 H+ = + 1.0000 Ce+++ + 1.0000 HPO4-- + 10.0000 H2O + log_k -12.2782 + -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Celadonite + KMgAlSi4O10(OH)2 +6.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 1.0000 Mg++ + 4.0000 H2O + 4.0000 SiO2 + log_k 7.4575 + -delta_H -74.3957 kJ/mol # Calculated enthalpy of reaction Celadonite +# Enthalpy of formation: -1394.9 kcal/mol + -analytic -3.3097e+001 1.7989e-002 1.8919e+004 -2.1219e+000 -2.0588e+006 +# -Range: 0-300 + +Celestite + SrSO4 = + 1.0000 SO4-- + 1.0000 Sr++ + log_k -5.6771 + -delta_H -7.40568 kJ/mol # Calculated enthalpy of reaction Celestite +# Enthalpy of formation: -347.3 kcal/mol + -analytic -1.9063e+002 -7.4552e-002 3.9050e+003 7.8416e+001 6.0991e+001 +# -Range: 0-300 + +Cerussite + PbCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Pb++ + log_k -3.2091 + -delta_H 13.8992 kJ/mol # Calculated enthalpy of reaction Cerussite +# Enthalpy of formation: -168 kcal/mol + -analytic -1.2887e+002 -4.4372e-002 2.2336e+003 5.3091e+001 3.4891e+001 +# -Range: 0-300 + +Chalcanthite + CuSO4:5H2O = + 1.0000 Cu++ + 1.0000 SO4-- + 5.0000 H2O + log_k -2.6215 + -delta_H 6.57556 kJ/mol # Calculated enthalpy of reaction Chalcanthite +# Enthalpy of formation: -2279.68 kJ/mol + -analytic -1.1262e+002 -1.5544e-002 3.6176e+003 4.1420e+001 6.1471e+001 +# -Range: 0-200 + +Chalcedony + SiO2 = + 1.0000 SiO2 + log_k -3.7281 + -delta_H 31.4093 kJ/mol # Calculated enthalpy of reaction Chalcedony +# Enthalpy of formation: -217.282 kcal/mol + -analytic -9.0068e+000 9.3241e-003 4.0535e+003 -1.0830e+000 -7.5077e+005 +# -Range: 0-300 + +Chalcocite + Cu2S +1.0000 H+ = + 1.0000 HS- + 2.0000 Cu+ + log_k -34.7342 + -delta_H 206.748 kJ/mol # Calculated enthalpy of reaction Chalcocite +# Enthalpy of formation: -19 kcal/mol + -analytic -1.3703e+002 -4.0727e-002 -7.1694e+003 5.5963e+001 -1.1183e+002 +# -Range: 0-300 + +Chalcocyanite + CuSO4 = + 1.0000 Cu++ + 1.0000 SO4-- + log_k 2.9239 + -delta_H -72.5128 kJ/mol # Calculated enthalpy of reaction Chalcocyanite +# Enthalpy of formation: -771.4 kJ/mol + -analytic 5.8173e+000 -1.6933e-002 2.0097e+003 -1.8583e+000 3.4126e+001 +# -Range: 0-200 + +Chalcopyrite + CuFeS2 +2.0000 H+ = + 1.0000 Cu++ + 1.0000 Fe++ + 2.0000 HS- + log_k -32.5638 + -delta_H 127.206 kJ/mol # Calculated enthalpy of reaction Chalcopyrite +# Enthalpy of formation: -44.453 kcal/mol + -analytic -3.1575e+002 -9.8947e-002 8.3400e+002 1.2522e+002 1.3106e+001 +# -Range: 0-300 + +Chamosite-7A + Fe2Al2SiO5(OH)4 +10.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 2.0000 Fe++ + 7.0000 H2O + log_k 32.8416 + -delta_H -364.213 kJ/mol # Calculated enthalpy of reaction Chamosite-7A +# Enthalpy of formation: -902.407 kcal/mol + -analytic -2.5581e+002 -7.0890e-002 2.4619e+004 9.1789e+001 3.8424e+002 +# -Range: 0-300 + +Chlorargyrite + AgCl = + 1.0000 Ag+ + 1.0000 Cl- + log_k -9.7453 + -delta_H 65.739 kJ/mol # Calculated enthalpy of reaction Chlorargyrite +# Enthalpy of formation: -30.37 kcal/mol + -analytic -9.6834e+001 -3.4624e-002 -1.1820e+003 4.0962e+001 -1.8415e+001 +# -Range: 0-300 + +Chloromagnesite + MgCl2 = + 1.0000 Mg++ + 2.0000 Cl- + log_k 21.8604 + -delta_H -158.802 kJ/mol # Calculated enthalpy of reaction Chloromagnesite +# Enthalpy of formation: -641.317 kJ/mol + -analytic -2.3640e+002 -8.2017e-002 1.3480e+004 9.5963e+001 2.1042e+002 +# -Range: 0-300 + +Chromite + FeCr2O4 +8.0000 H+ = + 1.0000 Fe++ + 2.0000 Cr+++ + 4.0000 H2O + log_k 15.1685 + -delta_H -267.755 kJ/mol # Calculated enthalpy of reaction Chromite +# Enthalpy of formation: -1444.83 kJ/mol + -analytic -1.9060e+002 -2.5695e-002 1.9465e+004 5.9865e+001 3.0379e+002 +# -Range: 0-300 + +Chrysocolla + CuSiH4O5 +2.0000 H+ = + 1.0000 Cu++ + 1.0000 SiO2 + 3.0000 H2O + log_k 6.2142 + -delta_H 0 # Not possible to calculate enthalpy of reaction Chrysocolla +# Enthalpy of formation: 0 kcal/mol + +Chrysotile + Mg3Si2O5(OH)4 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 Mg++ + 5.0000 H2O + log_k 31.1254 + -delta_H -218.041 kJ/mol # Calculated enthalpy of reaction Chrysotile +# Enthalpy of formation: -1043.12 kcal/mol + -analytic -9.2462e+001 -1.1359e-002 1.8312e+004 2.9289e+001 -6.2342e+005 +# -Range: 0-300 + +Cinnabar + HgS +1.0000 H+ = + 1.0000 HS- + 1.0000 Hg++ + log_k -38.9666 + -delta_H 207.401 kJ/mol # Calculated enthalpy of reaction Cinnabar +# Enthalpy of formation: -12.75 kcal/mol + -analytic -1.5413e+002 -4.6846e-002 -6.9806e+003 6.1639e+001 -1.0888e+002 +# -Range: 0-300 + +Claudetite + As2O3 +3.0000 H2O = + 2.0000 H+ + 2.0000 H2AsO3- + log_k -19.7647 + -delta_H 82.3699 kJ/mol # Calculated enthalpy of reaction Claudetite +# Enthalpy of formation: -654.444 kJ/mol + -analytic -1.4164e+002 -6.3704e-002 -2.1679e+003 5.9856e+001 -3.3787e+001 +# -Range: 0-300 + +Clausthalite + PbSe = + 1.0000 Pb++ + 1.0000 Se-- + log_k -36.2531 + -delta_H 0 # Not possible to calculate enthalpy of reaction Clausthalite +# Enthalpy of formation: -102.9 kJ/mol + -analytic -2.6473e+001 -1.0666e-002 -8.5540e+003 8.9226e+000 -1.3347e+002 +# -Range: 0-300 + +Clinochalcomenite + CuSeO3:2H2O = + 1.0000 Cu++ + 1.0000 SeO3-- + 2.0000 H2O + log_k -6.7873 + -delta_H -31.6645 kJ/mol # Calculated enthalpy of reaction Clinochalcomenite +# Enthalpy of formation: -235.066 kcal/mol + -analytic -4.6465e+001 -1.8071e-002 2.0307e+003 1.5455e+001 3.4499e+001 +# -Range: 0-200 + +Clinochlore-14A + Mg5Al2Si3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Mg++ + 12.0000 H2O + log_k 67.2391 + -delta_H -612.379 kJ/mol # Calculated enthalpy of reaction Clinochlore-14A +# Enthalpy of formation: -2116.96 kcal/mol + -analytic -2.0441e+002 -6.2268e-002 3.5388e+004 6.9239e+001 5.5225e+002 +# -Range: 0-300 + +Clinochlore-7A + Mg5Al2Si3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Mg++ + 12.0000 H2O + log_k 70.6124 + -delta_H -628.14 kJ/mol # Calculated enthalpy of reaction Clinochlore-7A +# Enthalpy of formation: -2113.2 kcal/mol + -analytic -2.1644e+002 -6.4187e-002 3.6548e+004 7.4123e+001 5.7037e+002 +# -Range: 0-300 + +Clinoptilolite +# Na.954K.543Ca.761Mg.124Sr.036Ba.062Mn.002Al3.45F +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 14.5330 SiO2 17.8560 H2O + Na.954K.543Ca.761Mg.124Sr.036Ba.062Mn.002Al3.45Fe.017Si14.5330O46.922H21.844 +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 14.5330 SiO2 + 17.8560 H2O + log_k -9.7861 + -delta_H -20.8784 kJ/mol # Calculated enthalpy of reaction Clinoptilolite +# Enthalpy of formation: -20587.8 kJ/mol + -analytic -1.3213e+000 6.4960e-002 5.0630e+004 -4.6120e+001 -7.4699e+006 +# -Range: 0-300 + +Clinoptilolite-Ca + Ca1.7335Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 17.8560 H2O + log_k -7.0095 + -delta_H -74.6745 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Ca +# Enthalpy of formation: -4919.84 kcal/mol + -analytic -4.4820e+001 5.3696e-002 5.4878e+004 -3.1459e+001 -7.5491e+006 +# -Range: 0-300 + +Clinoptilolite-Cs + Cs3.467Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 14.5330 SiO2 + 17.8560 H2O + log_k -13.0578 + -delta_H 96.9005 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Cs +# Enthalpy of formation: -4949.65 kcal/mol + -analytic -8.4746e+000 7.1997e-002 4.9675e+004 -4.1406e+001 -8.0632e+006 +# -Range: 0-300 + +Clinoptilolite-K + K3.467Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.5330 SiO2 + 17.8560 H2O + log_k -10.9485 + -delta_H 67.4862 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-K +# Enthalpy of formation: -4937.77 kcal/mol + -analytic 1.1697e+001 6.9480e-002 4.7718e+004 -4.7442e+001 -7.6907e+006 +# -Range: 0-300 + +Clinoptilolite-NH4 + (NH4)3.467Al3.45Fe.017Si14.533O36:10.922H2O +10.4010 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 NH3 + 14.5330 SiO2 + 17.8560 H2O + log_k -42.4791 + -delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-NH4 +# Enthalpy of formation: 0 kcal/mol + +Clinoptilolite-Na + Na3.467Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8560 H2O + log_k -7.1363 + -delta_H 2.32824 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Na +# Enthalpy of formation: -4912.36 kcal/mol + -analytic -3.4572e+001 6.8377e-002 5.1962e+004 -3.3426e+001 -7.5586e+006 +# -Range: 0-300 + +Clinoptilolite-Sr + Sr1.7335Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 17.8560 H2O + log_k -7.1491 + -delta_H -66.2129 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Sr +# Enthalpy of formation: -4925.1 kcal/mol + -analytic 3.2274e+001 6.7050e-002 5.0880e+004 -5.9597e+001 -7.3876e+006 +# -Range: 0-300 + +Clinoptilolite-dehy +# Sr.036Mg.124Ca.761Mn.002Ba.062K.543Na.954Al3.45F +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 6.9340 H2O 14.5330 SiO2 + Sr.036Mg.124Ca.761Mn.002Ba.062K.543Na.954Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 6.9340 H2O + 14.5330 SiO2 + log_k 25.8490 + -delta_H -276.592 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy +# Enthalpy of formation: -17210.2 kJ/mol + -analytic -2.0505e+002 6.0155e-002 8.2682e+004 1.5333e+001 -9.1369e+006 +# -Range: 0-300 + +Clinoptilolite-dehy-Ca + Ca1.7335Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 6.9340 H2O + 14.5330 SiO2 + log_k 28.6255 + -delta_H -329.278 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Ca +# Enthalpy of formation: -4112.83 kcal/mol + -analytic -1.2948e+002 6.5698e-002 8.0229e+004 -1.2812e+001 -8.8320e+006 +# -Range: 0-300 + +Clinoptilolite-dehy-Cs + Cs3.467Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 6.9340 H2O + 14.5330 SiO2 + log_k 22.5771 + -delta_H -164.837 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Cs +# Enthalpy of formation: -4140.93 kcal/mol + -analytic -1.2852e+002 7.9047e-002 7.7262e+004 -1.0422e+001 -9.4504e+006 +# -Range: 0-300 + +Clinoptilolite-dehy-K + K3.467Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 6.9340 H2O + 14.5330 SiO2 + log_k 24.6865 + -delta_H -191.289 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-K +# Enthalpy of formation: -4129.76 kcal/mol + -analytic -1.2241e+002 7.4761e-002 7.6067e+004 -1.1315e+001 -9.1389e+006 +# -Range: 0-300 + +Clinoptilolite-dehy-NH4 + (NH4)3.467Al3.45Fe.017Si14.533O36 +10.4010 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 NH3 + 6.9340 H2O + 14.5330 SiO2 + log_k -6.8441 + -delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-dehy-NH4 +# Enthalpy of formation: 0 kcal/mol + +Clinoptilolite-dehy-Na + Na3.467Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 6.9340 H2O + 14.5330 SiO2 + log_k 28.4987 + -delta_H -253.798 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Na +# Enthalpy of formation: -4104.98 kcal/mol + -analytic -1.4386e+002 7.6846e-002 7.8723e+004 -5.9741e+000 -8.9159e+006 +# -Range: 0-300 + +Clinoptilolite-dehy-Sr + Sr1.7335Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 6.9340 H2O + 14.5330 SiO2 + log_k 28.4859 + -delta_H -321.553 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Sr +# Enthalpy of formation: -4117.92 kcal/mol + -analytic -1.8410e+002 6.0457e-002 8.3626e+004 6.4304e+000 -9.0962e+006 +# -Range: 0-300 + +Clinoptilolite-hy-Ca +# Ca1.7335Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 18.5790 H2O + Ca1.7335Al3.45Fe.017Si14.533O36:11.645H2O +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 18.5790 H2O + log_k -7.0108 + -delta_H -65.4496 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Ca +# Enthalpy of formation: -4971.44 kcal/mol + -analytic 8.6833e+001 7.1520e-002 4.6854e+004 -7.8023e+001 -7.0900e+006 +# -Range: 0-300 + +Clinoptilolite-hy-Cs +# Cs3.467Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 13.1640 H2O + 14.5330 SiO2 + Cs3.467Al3.45Fe.017Si14.533O36:6.23H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 13.1640 H2O + 14.5330 SiO2 + log_k -13.0621 + -delta_H 44.6397 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Cs +# Enthalpy of formation: -4616.61 kcal/mol + -analytic -2.3362e+001 7.4922e-002 5.4544e+004 -4.1092e+001 -8.3387e+006 +# -Range: 0-300 + +Clinoptilolite-hy-K +# K3.467Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.4330 H2O + 14.5330 SiO2 + K3.467Al3.45Fe.017Si14.533O36:7.499H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.4330 H2O + 14.5330 SiO2 + log_k -10.9523 + -delta_H 29.5879 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-K +# Enthalpy of formation: -4694.86 kcal/mol + -analytic 1.6223e+001 7.3919e-002 5.0447e+004 -5.2790e+001 -7.8484e+006 +# -Range: 0-300 + +Clinoptilolite-hy-Na +# Na3.467Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8110 H2O + Na3.467Al3.45Fe.017Si14.533O36:10.877H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8110 H2O + log_k -7.1384 + -delta_H 1.88166 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Na +# Enthalpy of formation: -4909.18 kcal/mol + -analytic -8.4189e+000 7.2018e-002 5.0501e+004 -4.2851e+001 -7.4714e+006 +# -Range: 0-300 + +Clinoptilolite-hy-Sr +# Sr1.7335Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 20.8270 H2O + Sr1.7335Al3.45Fe.017Si14.533O36:13.893H2O +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 20.8270 H2O + log_k -7.1498 + -delta_H -31.6858 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Sr +# Enthalpy of formation: -5136.33 kcal/mol + -analytic 1.0742e-001 5.9065e-002 4.9985e+004 -4.4648e+001 -7.3382e+006 +# -Range: 0-300 + +Clinozoisite + Ca2Al3Si3O12(OH) +13.0000 H+ = + 2.0000 Ca++ + 3.0000 Al+++ + 3.0000 SiO2 + 7.0000 H2O + log_k 43.2569 + -delta_H -457.755 kJ/mol # Calculated enthalpy of reaction Clinozoisite +# Enthalpy of formation: -1643.78 kcal/mol + -analytic -2.8690e+001 -3.7056e-002 2.2770e+004 3.7880e+000 -2.5834e+005 +# -Range: 0-300 + +Co + Co +2.0000 H+ +0.5000 O2 = + 1.0000 Co++ + 1.0000 H2O + log_k 52.5307 + -delta_H -337.929 kJ/mol # Calculated enthalpy of reaction Co +# Enthalpy of formation: 0 kJ/mol + -analytic -6.2703e+001 -2.0172e-002 1.8888e+004 2.3391e+001 2.9474e+002 +# -Range: 0-300 + +Co(NO3)2 + Co(NO3)2 = + 1.0000 Co++ + 2.0000 NO3- + log_k 8.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(NO3)2 +# Enthalpy of formation: 0 kcal/mol + +Co(OH)2 + Co(OH)2 +2.0000 H+ = + 1.0000 Co++ + 2.0000 H2O + log_k 12.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2 +# Enthalpy of formation: 0 kcal/mol + +Co2SiO4 + Co2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Co++ + 2.0000 H2O + log_k 6.6808 + -delta_H -88.6924 kJ/mol # Calculated enthalpy of reaction Co2SiO4 +# Enthalpy of formation: -353.011 kcal/mol + -analytic -3.9978e+000 -3.7985e-003 5.1554e+003 -1.5033e+000 -1.6100e+005 +# -Range: 0-300 + +Co3(AsO4)2 + Co3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Co++ + log_k 8.5318 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co3(AsO4)2 +# Enthalpy of formation: 0 kcal/mol + +Co3(PO4)2 + Co3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Co++ + log_k -10.0123 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co3(PO4)2 +# Enthalpy of formation: 0 kcal/mol + +CoCl2 + CoCl2 = + 1.0000 Co++ + 2.0000 Cl- + log_k 8.2641 + -delta_H -79.5949 kJ/mol # Calculated enthalpy of reaction CoCl2 +# Enthalpy of formation: -312.722 kJ/mol + -analytic -2.2386e+002 -8.0936e-002 8.8631e+003 9.1528e+001 1.3837e+002 +# -Range: 0-300 + +CoCl2:2H2O + CoCl2:2H2O = + 1.0000 Co++ + 2.0000 Cl- + 2.0000 H2O + log_k 4.6661 + -delta_H -40.7876 kJ/mol # Calculated enthalpy of reaction CoCl2:2H2O +# Enthalpy of formation: -923.206 kJ/mol + -analytic -5.6411e+001 -2.3390e-002 3.0519e+003 2.3361e+001 5.1845e+001 +# -Range: 0-200 + +CoCl2:6H2O + CoCl2:6H2O = + 1.0000 Co++ + 2.0000 Cl- + 6.0000 H2O + log_k 2.6033 + -delta_H 8.32709 kJ/mol # Calculated enthalpy of reaction CoCl2:6H2O +# Enthalpy of formation: -2115.67 kJ/mol + -analytic -1.5066e+002 -2.2132e-002 5.0591e+003 5.7743e+001 8.5962e+001 +# -Range: 0-200 + +CoF2 + CoF2 = + 1.0000 Co++ + 2.0000 F- + log_k -5.1343 + -delta_H -36.6708 kJ/mol # Calculated enthalpy of reaction CoF2 +# Enthalpy of formation: -692.182 kJ/mol + -analytic -2.5667e+002 -8.4071e-002 7.6256e+003 1.0143e+002 1.1907e+002 +# -Range: 0-300 + +CoF3 + CoF3 = + 1.0000 Co+++ + 3.0000 F- + log_k -4.9558 + -delta_H -103.136 kJ/mol # Calculated enthalpy of reaction CoF3 +# Enthalpy of formation: -193.8 kcal/mol + -analytic -3.7854e+002 -1.2911e-001 1.3215e+004 1.4859e+002 2.0632e+002 +# -Range: 0-300 + +CoFe2O4 + CoFe2O4 +8.0000 H+ = + 1.0000 Co++ + 2.0000 Fe+++ + 4.0000 H2O + log_k 0.8729 + -delta_H -160.674 kJ/mol # Calculated enthalpy of reaction CoFe2O4 +# Enthalpy of formation: -272.466 kcal/mol + -analytic -3.0149e+002 -7.9159e-002 1.5683e+004 1.1046e+002 2.4480e+002 +# -Range: 0-300 + +CoHPO4 + CoHPO4 = + 1.0000 Co++ + 1.0000 HPO4-- + log_k -6.7223 + -delta_H 0 # Not possible to calculate enthalpy of reaction CoHPO4 +# Enthalpy of formation: 0 kcal/mol + +CoO + CoO +2.0000 H+ = + 1.0000 Co++ + 1.0000 H2O + log_k 13.5553 + -delta_H -106.05 kJ/mol # Calculated enthalpy of reaction CoO +# Enthalpy of formation: -237.946 kJ/mol + -analytic -8.4424e+001 -1.9457e-002 7.8616e+003 3.1281e+001 1.2270e+002 +# -Range: 0-300 + +CoS + CoS +1.0000 H+ = + 1.0000 Co++ + 1.0000 HS- + log_k -7.3740 + -delta_H 10.1755 kJ/mol # Calculated enthalpy of reaction CoS +# Enthalpy of formation: -20.182 kcal/mol + -analytic -1.5128e+002 -4.8484e-002 2.9553e+003 5.9983e+001 4.6158e+001 +# -Range: 0-300 + +CoSO4 + CoSO4 = + 1.0000 Co++ + 1.0000 SO4-- + log_k 2.8996 + -delta_H -79.7952 kJ/mol # Calculated enthalpy of reaction CoSO4 +# Enthalpy of formation: -887.964 kJ/mol + -analytic -1.9907e+002 -7.7890e-002 7.7193e+003 8.0525e+001 1.2051e+002 +# -Range: 0-300 + +CoSO4.3Co(OH)2 + CoSO4(Co(OH)2)3 +6.0000 H+ = + 1.0000 SO4-- + 4.0000 Co++ + 6.0000 H2O + log_k 33.2193 + -delta_H -379.41 kJ/mol # Calculated enthalpy of reaction CoSO4.3Co(OH)2 +# Enthalpy of formation: -2477.85 kJ/mol + -analytic -2.2830e+002 -4.0197e-002 2.5937e+004 7.5367e+001 4.4053e+002 +# -Range: 0-200 + +CoSO4:6H2O + CoSO4:6H2O = + 1.0000 Co++ + 1.0000 SO4-- + 6.0000 H2O + log_k -2.3512 + -delta_H 1.08483 kJ/mol # Calculated enthalpy of reaction CoSO4:6H2O +# Enthalpy of formation: -2683.87 kJ/mol + -analytic -2.5469e+002 -7.3092e-002 6.6767e+003 1.0172e+002 1.0426e+002 +# -Range: 0-300 + +CoSO4:H2O + CoSO4:H2O = + 1.0000 Co++ + 1.0000 H2O + 1.0000 SO4-- + log_k -1.2111 + -delta_H -52.6556 kJ/mol # Calculated enthalpy of reaction CoSO4:H2O +# Enthalpy of formation: -287.032 kcal/mol + -analytic -1.0570e+001 -1.6196e-002 1.7180e+003 3.4000e+000 2.9178e+001 +# -Range: 0-200 + +CoSeO3 + CoSeO3 = + 1.0000 Co++ + 1.0000 SeO3-- + log_k -7.0800 + -delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO3 +# Enthalpy of formation: 0 kcal/mol + +CoWO4 + CoWO4 = + 1.0000 Co++ + 1.0000 WO4-- + log_k -12.2779 + -delta_H 13.6231 kJ/mol # Calculated enthalpy of reaction CoWO4 +# Enthalpy of formation: -274.256 kcal/mol + -analytic -3.7731e+001 -2.4719e-002 -1.0347e+003 1.4663e+001 -1.7558e+001 +# -Range: 0-200 + +Coesite + SiO2 = + 1.0000 SiO2 + log_k -3.1893 + -delta_H 28.6144 kJ/mol # Calculated enthalpy of reaction Coesite +# Enthalpy of formation: -216.614 kcal/mol + -analytic -9.7312e+000 9.1773e-003 4.2143e+003 -7.8065e-001 -7.4905e+005 +# -Range: 0-300 + +Coffinite + USiO4 +4.0000 H+ = + 1.0000 SiO2 + 1.0000 U++++ + 2.0000 H2O + log_k -8.0530 + -delta_H -49.2493 kJ/mol # Calculated enthalpy of reaction Coffinite +# Enthalpy of formation: -1991.33 kJ/mol + -analytic 2.3126e+002 6.2389e-002 -4.6189e+003 -9.7976e+001 -7.8517e+001 +# -Range: 0-200 + +Colemanite + Ca2B6O11:5H2O +4.0000 H+ +2.0000 H2O = + 2.0000 Ca++ + 6.0000 B(OH)3 + log_k 21.5148 + -delta_H 0 # Not possible to calculate enthalpy of reaction Colemanite +# Enthalpy of formation: 0 kcal/mol + +Cordierite_anhyd + Mg2Al4Si5O18 +16.0000 H+ = + 2.0000 Mg++ + 4.0000 Al+++ + 5.0000 SiO2 + 8.0000 H2O + log_k 52.3035 + -delta_H -626.219 kJ/mol # Calculated enthalpy of reaction Cordierite_anhyd +# Enthalpy of formation: -2183.2 kcal/mol + -analytic 2.6562e+000 -2.3801e-002 3.5192e+004 -1.9911e+001 -1.0894e+006 +# -Range: 0-300 + +Cordierite_hydr + Mg2Al4Si5O18:H2O +16.0000 H+ = + 2.0000 Mg++ + 4.0000 Al+++ + 5.0000 SiO2 + 9.0000 H2O + log_k 49.8235 + -delta_H -608.814 kJ/mol # Calculated enthalpy of reaction Cordierite_hydr +# Enthalpy of formation: -2255.68 kcal/mol + -analytic -1.2985e+002 -4.1335e-002 4.1566e+004 2.7892e+001 -1.4819e+006 +# -Range: 0-300 + +Corkite + PbFe3(PO4)(SO4)(OH)6 +7.0000 H+ = + 1.0000 HPO4-- + 1.0000 Pb++ + 1.0000 SO4-- + 3.0000 Fe+++ + 6.0000 H2O + log_k -9.7951 + -delta_H 0 # Not possible to calculate enthalpy of reaction Corkite +# Enthalpy of formation: 0 kcal/mol + +Corundum + Al2O3 +6.0000 H+ = + 2.0000 Al+++ + 3.0000 H2O + log_k 18.3121 + -delta_H -258.626 kJ/mol # Calculated enthalpy of reaction Corundum +# Enthalpy of formation: -400.5 kcal/mol + -analytic -1.4278e+002 -7.8519e-002 1.3776e+004 5.5881e+001 2.1501e+002 +# -Range: 0-300 + +Cotunnite + PbCl2 = + 1.0000 Pb++ + 2.0000 Cl- + log_k -4.8406 + -delta_H 26.1441 kJ/mol # Calculated enthalpy of reaction Cotunnite +# Enthalpy of formation: -359.383 kJ/mol + -analytic 1.9624e+001 -1.9161e-002 -3.4686e+003 -2.8806e+000 -5.8909e+001 +# -Range: 0-200 + +Covellite + CuS +1.0000 H+ = + 1.0000 Cu++ + 1.0000 HS- + log_k -22.8310 + -delta_H 101.88 kJ/mol # Calculated enthalpy of reaction Covellite +# Enthalpy of formation: -12.5 kcal/mol + -analytic -1.6068e+002 -4.9040e-002 -1.4234e+003 6.3536e+001 -2.2164e+001 +# -Range: 0-300 + +Cr + Cr +3.0000 H+ +0.7500 O2 = + 1.0000 Cr+++ + 1.5000 H2O + log_k 98.6784 + -delta_H -658.145 kJ/mol # Calculated enthalpy of reaction Cr +# Enthalpy of formation: 0 kJ/mol + -analytic -2.2488e+001 -5.5886e-003 3.4288e+004 3.1585e+000 5.3503e+002 +# -Range: 0-300 + +CrCl3 + CrCl3 = + 1.0000 Cr+++ + 3.0000 Cl- + log_k 17.9728 + -delta_H -183.227 kJ/mol # Calculated enthalpy of reaction CrCl3 +# Enthalpy of formation: -556.5 kJ/mol + -analytic -2.6348e+002 -9.5339e-002 1.4785e+004 1.0517e+002 2.3079e+002 +# -Range: 0-300 + +CrF3 + CrF3 = + 1.0000 Cr+++ + 3.0000 F- + log_k -8.5713 + -delta_H -85.5293 kJ/mol # Calculated enthalpy of reaction CrF3 +# Enthalpy of formation: -277.008 kcal/mol + -analytic -3.2175e+002 -1.0279e-001 1.1394e+004 1.2348e+002 1.7789e+002 +# -Range: 0-300 + +CrF4 + CrF4 +2.0000 H2O = + 0.5000 Cr++ + 0.5000 CrO4-- + 4.0000 F- + 4.0000 H+ + log_k -12.3132 + -delta_H -35.2125 kJ/mol # Calculated enthalpy of reaction CrF4 +# Enthalpy of formation: -298 kcal/mol + -analytic 4.3136e+001 -4.3783e-002 -3.6809e+003 -1.2153e+001 -6.2521e+001 +# -Range: 0-200 + +CrI3 + CrI3 = + 1.0000 Cr+++ + 3.0000 I- + log_k 25.6112 + -delta_H -204.179 kJ/mol # Calculated enthalpy of reaction CrI3 +# Enthalpy of formation: -49 kcal/mol + -analytic 4.9232e+000 -2.5164e-002 8.4026e+003 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +CrO2 + CrO2 = + 0.5000 Cr++ + 0.5000 CrO4-- + log_k -19.1332 + -delta_H 85.9812 kJ/mol # Calculated enthalpy of reaction CrO2 +# Enthalpy of formation: -143 kcal/mol + -analytic 2.7763e+000 -7.7698e-003 -5.2893e+003 -7.4970e-001 -8.9821e+001 +# -Range: 0-200 + +CrO3 + CrO3 +1.0000 H2O = + 1.0000 CrO4-- + 2.0000 H+ + log_k -3.5221 + -delta_H -5.78647 kJ/mol # Calculated enthalpy of reaction CrO3 +# Enthalpy of formation: -140.9 kcal/mol + -analytic -1.3262e+002 -6.1411e-002 2.2083e+003 5.6564e+001 3.4497e+001 +# -Range: 0-300 + +CrS + CrS +1.0000 H+ = + 1.0000 Cr++ + 1.0000 HS- + log_k -0.6304 + -delta_H -26.15 kJ/mol # Calculated enthalpy of reaction CrS +# Enthalpy of formation: -31.9 kcal/mol + -analytic -1.1134e+002 -3.5954e-002 3.8744e+003 4.3815e+001 6.0490e+001 +# -Range: 0-300 + +Cristobalite(alpha) + SiO2 = + 1.0000 SiO2 + log_k -3.4488 + -delta_H 29.2043 kJ/mol # Calculated enthalpy of reaction Cristobalite(alpha) +# Enthalpy of formation: -216.755 kcal/mol + -analytic -1.1936e+001 9.0520e-003 4.3701e+003 -1.1464e-001 -7.6568e+005 +# -Range: 0-300 + +Cristobalite(beta) + SiO2 = + 1.0000 SiO2 + log_k -3.0053 + -delta_H 24.6856 kJ/mol # Calculated enthalpy of reaction Cristobalite(beta) +# Enthalpy of formation: -215.675 kcal/mol + -analytic -4.7414e+000 9.7567e-003 3.8831e+003 -2.5830e+000 -6.9636e+005 +# -Range: 0-300 + +Crocoite + PbCrO4 = + 1.0000 CrO4-- + 1.0000 Pb++ + log_k -12.7177 + -delta_H 48.6181 kJ/mol # Calculated enthalpy of reaction Crocoite +# Enthalpy of formation: -222 kcal/mol + -analytic 3.0842e+001 -1.4430e-002 -5.0292e+003 -9.0525e+000 -8.5414e+001 +# -Range: 0-200 + +Cronstedtite-7A + Fe2Fe2SiO5(OH)4 +10.0000 H+ = + 1.0000 SiO2 + 2.0000 Fe++ + 2.0000 Fe+++ + 7.0000 H2O + log_k 16.2603 + -delta_H -244.266 kJ/mol # Calculated enthalpy of reaction Cronstedtite-7A +# Enthalpy of formation: -697.413 kcal/mol + -analytic -2.3783e+002 -7.1026e-002 1.7752e+004 8.7147e+001 2.7707e+002 +# -Range: 0-300 + +Cs + Cs +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Cs+ + log_k 72.5987 + -delta_H -397.913 kJ/mol # Calculated enthalpy of reaction Cs +# Enthalpy of formation: 0 kJ/mol + -analytic -1.2875e+001 -7.3845e-003 2.1019e+004 6.9347e+000 3.2799e+002 +# -Range: 0-300 + +Cs2NaAmCl6 + Cs2NaAmCl6 = + 1.0000 Am+++ + 1.0000 Na+ + 2.0000 Cs+ + 6.0000 Cl- + log_k 11.7089 + -delta_H -59.7323 kJ/mol # Calculated enthalpy of reaction Cs2NaAmCl6 +# Enthalpy of formation: -2315.8 kJ/mol + -analytic 5.1683e+001 -5.0340e-002 -2.3205e+003 -6.9536e+000 -3.9422e+001 +# -Range: 0-200 + +Cs2U2O7 + Cs2U2O7 +6.0000 H+ = + 2.0000 Cs+ + 2.0000 UO2++ + 3.0000 H2O + log_k 31.0263 + -delta_H -191.57 kJ/mol # Calculated enthalpy of reaction Cs2U2O7 +# Enthalpy of formation: -3220 kJ/mol + -analytic -5.1436e+001 -7.4096e-003 1.2524e+004 1.7827e+001 -1.2899e+005 +# -Range: 0-300 + +Cs2U4O12 + Cs2U4O12 +8.0000 H+ = + 2.0000 Cs+ + 2.0000 UO2+ + 2.0000 UO2++ + 4.0000 H2O + log_k 18.9460 + -delta_H -175.862 kJ/mol # Calculated enthalpy of reaction Cs2U4O12 +# Enthalpy of formation: -5571.8 kJ/mol + -analytic -3.3411e+001 3.6196e-003 1.0508e+004 6.5823e+000 -2.3403e+004 +# -Range: 0-300 + +Cs2UO4 + Cs2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 Cs+ + 2.0000 H2O + log_k 35.8930 + -delta_H -178.731 kJ/mol # Calculated enthalpy of reaction Cs2UO4 +# Enthalpy of formation: -1928 kJ/mol + -analytic -3.0950e+001 -3.5650e-003 1.0690e+004 1.2949e+001 1.6682e+002 +# -Range: 0-300 + +Cu + Cu +2.0000 H+ +0.5000 O2 = + 1.0000 Cu++ + 1.0000 H2O + log_k 31.5118 + -delta_H -214.083 kJ/mol # Calculated enthalpy of reaction Cu +# Enthalpy of formation: 0 kcal/mol + -analytic -7.0719e+001 -2.0300e-002 1.2802e+004 2.6401e+001 1.9979e+002 +# -Range: 0-300 + +Cu3(PO4)2 + Cu3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Cu++ + log_k -12.2247 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2 +# Enthalpy of formation: 0 kcal/mol + +Cu3(PO4)2:3H2O + Cu3(PO4)2:3H2O +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Cu++ + 3.0000 H2O + log_k -10.4763 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2:3H2O +# Enthalpy of formation: 0 kcal/mol + +CuCl2 + CuCl2 = + 1.0000 Cu++ + 2.0000 Cl- + log_k 3.7308 + -delta_H -48.5965 kJ/mol # Calculated enthalpy of reaction CuCl2 +# Enthalpy of formation: -219.874 kJ/mol + -analytic -1.7803e+001 -2.4432e-002 1.5729e+003 9.5104e+000 2.6716e+001 +# -Range: 0-200 + +CuCr2O4 + CuCr2O4 +8.0000 H+ = + 1.0000 Cu++ + 2.0000 Cr+++ + 4.0000 H2O + log_k 16.2174 + -delta_H -268.768 kJ/mol # Calculated enthalpy of reaction CuCr2O4 +# Enthalpy of formation: -307.331 kcal/mol + -analytic -1.8199e+002 -1.0254e-002 2.0123e+004 5.4062e+001 3.4178e+002 +# -Range: 0-200 + +CuF + CuF = + 1.0000 Cu+ + 1.0000 F- + log_k 7.0800 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuF +# Enthalpy of formation: 0 kcal/mol + +CuF2 + CuF2 = + 1.0000 Cu++ + 2.0000 F- + log_k -0.6200 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuF2 +# Enthalpy of formation: 0 kcal/mol + +CuF2:2H2O + CuF2:2H2O = + 1.0000 Cu++ + 2.0000 F- + 2.0000 H2O + log_k -4.5500 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuF2:2H2O +# Enthalpy of formation: 0 kcal/mol + +CuSeO3 + CuSeO3 = + 1.0000 Cu++ + 1.0000 SeO3-- + log_k -7.6767 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuSeO3 +# Enthalpy of formation: 0 kcal/mol + +Cuprite + Cu2O +2.0000 H+ = + 1.0000 H2O + 2.0000 Cu+ + log_k -1.9031 + -delta_H 28.355 kJ/mol # Calculated enthalpy of reaction Cuprite +# Enthalpy of formation: -40.83 kcal/mol + -analytic -8.6240e+001 -1.1445e-002 1.7851e+003 3.3041e+001 2.7880e+001 +# -Range: 0-300 + +Daphnite-14A + Fe5AlAlSi3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Fe++ + 12.0000 H2O + log_k 52.2821 + -delta_H -517.561 kJ/mol # Calculated enthalpy of reaction Daphnite-14A +# Enthalpy of formation: -1693.04 kcal/mol + -analytic -1.5261e+002 -6.1392e-002 2.8283e+004 5.1788e+001 4.4137e+002 +# -Range: 0-300 + +Daphnite-7A + Fe5AlAlSi3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Fe++ + 12.0000 H2O + log_k 55.6554 + -delta_H -532.326 kJ/mol # Calculated enthalpy of reaction Daphnite-7A +# Enthalpy of formation: -1689.51 kcal/mol + -analytic -1.6430e+002 -6.3160e-002 2.9499e+004 5.6442e+001 4.6035e+002 +# -Range: 0-300 + +Dawsonite + NaAlCO3(OH)2 +3.0000 H+ = + 1.0000 Al+++ + 1.0000 HCO3- + 1.0000 Na+ + 2.0000 H2O + log_k 4.3464 + -delta_H -76.3549 kJ/mol # Calculated enthalpy of reaction Dawsonite +# Enthalpy of formation: -1963.96 kJ/mol + -analytic -1.1393e+002 -2.3487e-002 7.1758e+003 4.0900e+001 1.2189e+002 +# -Range: 0-200 + +Delafossite + CuFeO2 +4.0000 H+ = + 1.0000 Cu+ + 1.0000 Fe+++ + 2.0000 H2O + log_k -6.4172 + -delta_H -18.6104 kJ/mol # Calculated enthalpy of reaction Delafossite +# Enthalpy of formation: -126.904 kcal/mol + -analytic -1.5275e+002 -3.5478e-002 5.1404e+003 5.6437e+001 8.0255e+001 +# -Range: 0-300 + +Diaspore + AlHO2 +3.0000 H+ = + 1.0000 Al+++ + 2.0000 H2O + log_k 7.1603 + -delta_H -110.42 kJ/mol # Calculated enthalpy of reaction Diaspore +# Enthalpy of formation: -238.924 kcal/mol + -analytic -1.2618e+002 -3.1671e-002 8.8737e+003 4.5669e+001 1.3850e+002 +# -Range: 0-300 + +Dicalcium_silicate + Ca2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Ca++ + 2.0000 H2O + log_k 37.1725 + -delta_H -217.642 kJ/mol # Calculated enthalpy of reaction Dicalcium_silicate +# Enthalpy of formation: -2317.9 kJ/mol + -analytic -5.9723e+001 -1.3682e-002 1.5461e+004 2.1547e+001 -3.7732e+005 +# -Range: 0-300 + +Diopside + CaMgSi2O6 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 H2O + 2.0000 SiO2 + log_k 20.9643 + -delta_H -133.775 kJ/mol # Calculated enthalpy of reaction Diopside +# Enthalpy of formation: -765.378 kcal/mol + -analytic 7.1240e+001 1.5514e-002 8.1437e+003 -3.0672e+001 -5.6880e+005 +# -Range: 0-300 + +Dioptase + CuSiO2(OH)2 +2.0000 H+ = + 1.0000 Cu++ + 1.0000 SiO2 + 2.0000 H2O + log_k 6.0773 + -delta_H -25.2205 kJ/mol # Calculated enthalpy of reaction Dioptase +# Enthalpy of formation: -1358.47 kJ/mol + -analytic 2.3913e+002 6.2669e-002 -5.4030e+003 -9.4420e+001 -9.1834e+001 +# -Range: 0-200 + +Dolomite + CaMg(CO3)2 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 HCO3- + log_k 2.5135 + -delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite +# Enthalpy of formation: -556.631 kcal/mol + -analytic -3.1782e+002 -9.8179e-002 1.0845e+004 1.2657e+002 1.6932e+002 +# -Range: 0-300 + +Dolomite-dis + CaMg(CO3)2 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 HCO3- + log_k 4.0579 + -delta_H -72.2117 kJ/mol # Calculated enthalpy of reaction Dolomite-dis +# Enthalpy of formation: -553.704 kcal/mol + -analytic -3.1706e+002 -9.7886e-002 1.1442e+004 1.2604e+002 1.7864e+002 +# -Range: 0-300 + +Dolomite-ord + CaMg(CO3)2 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 HCO3- + log_k 2.5135 + -delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite-ord +# Enthalpy of formation: -556.631 kcal/mol + -analytic -3.1654e+002 -9.7902e-002 1.0805e+004 1.2607e+002 1.6870e+002 +# -Range: 0-300 + +Downeyite + SeO2 +1.0000 H2O = + 1.0000 SeO3-- + 2.0000 H+ + log_k -6.7503 + -delta_H 1.74473 kJ/mol # Calculated enthalpy of reaction Downeyite +# Enthalpy of formation: -53.8 kcal/mol + -analytic -1.2868e+002 -6.1183e-002 1.5802e+003 5.4490e+001 2.4696e+001 +# -Range: 0-300 + +Dy + Dy +3.0000 H+ +0.7500 O2 = + 1.0000 Dy+++ + 1.5000 H2O + log_k 180.8306 + -delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Dy +# Enthalpy of formation: 0 kJ/mol + -analytic -6.8317e+001 -2.8321e-002 5.8927e+004 2.4211e+001 9.1953e+002 +# -Range: 0-300 + +Dy(OH)3 + Dy(OH)3 +3.0000 H+ = + 1.0000 Dy+++ + 3.0000 H2O + log_k 15.8852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Dy(OH)3(am) + Dy(OH)3 +3.0000 H+ = + 1.0000 Dy+++ + 3.0000 H2O + log_k 17.4852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Dy2(CO3)3 + Dy2(CO3)3 +3.0000 H+ = + 2.0000 Dy+++ + 3.0000 HCO3- + log_k -3.0136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Dy2O3 + Dy2O3 +6.0000 H+ = + 2.0000 Dy+++ + 3.0000 H2O + log_k 47.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy2O3 +# Enthalpy of formation: 0 kcal/mol + +DyF3:.5H2O + DyF3:.5H2O = + 0.5000 H2O + 1.0000 Dy+++ + 3.0000 F- + log_k -16.5000 + -delta_H 0 # Not possible to calculate enthalpy of reaction DyF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +DyPO4:10H2O + DyPO4:10H2O +1.0000 H+ = + 1.0000 Dy+++ + 1.0000 HPO4-- + 10.0000 H2O + log_k -11.9782 + -delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Enstatite + MgSiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 Mg++ + 1.0000 SiO2 + log_k 11.3269 + -delta_H -82.7302 kJ/mol # Calculated enthalpy of reaction Enstatite +# Enthalpy of formation: -369.686 kcal/mol + -analytic -4.9278e+001 -3.2832e-003 9.5205e+003 1.4437e+001 -5.4324e+005 +# -Range: 0-300 + +Epidote + Ca2FeAl2Si3O12OH +13.0000 H+ = + 1.0000 Fe+++ + 2.0000 Al+++ + 2.0000 Ca++ + 3.0000 SiO2 + 7.0000 H2O + log_k 32.9296 + -delta_H -386.451 kJ/mol # Calculated enthalpy of reaction Epidote +# Enthalpy of formation: -1543.99 kcal/mol + -analytic -2.6187e+001 -3.6436e-002 1.9351e+004 3.3671e+000 -3.0319e+005 +# -Range: 0-300 + +Epidote-ord + FeCa2Al2(OH)(SiO4)3 +13.0000 H+ = + 1.0000 Fe+++ + 2.0000 Al+++ + 2.0000 Ca++ + 3.0000 SiO2 + 7.0000 H2O + log_k 32.9296 + -delta_H -386.351 kJ/mol # Calculated enthalpy of reaction Epidote-ord +# Enthalpy of formation: -1544.02 kcal/mol + -analytic 1.9379e+001 -3.2870e-002 1.5692e+004 -1.1901e+001 2.4485e+002 +# -Range: 0-300 + +Epsomite + MgSO4:7H2O = + 1.0000 Mg++ + 1.0000 SO4-- + 7.0000 H2O + log_k -1.9623 + -delta_H 0 # Not possible to calculate enthalpy of reaction Epsomite +# Enthalpy of formation: 0 kcal/mol + +Er + Er +3.0000 H+ +0.7500 O2 = + 1.0000 Er+++ + 1.5000 H2O + log_k 181.7102 + -delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Er +# Enthalpy of formation: 0 kJ/mol + -analytic -1.4459e+002 -3.8221e-002 6.4073e+004 5.1047e+001 -3.1503e+005 +# -Range: 0-300 + +Er(OH)3 + Er(OH)3 +3.0000 H+ = + 1.0000 Er+++ + 3.0000 H2O + log_k 14.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Er(OH)3(am) + Er(OH)3 +3.0000 H+ = + 1.0000 Er+++ + 3.0000 H2O + log_k 18.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Er2(CO3)3 + Er2(CO3)3 +3.0000 H+ = + 2.0000 Er+++ + 3.0000 HCO3- + log_k -2.6136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Er2O3 + Er2O3 +6.0000 H+ = + 2.0000 Er+++ + 3.0000 H2O + log_k 42.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er2O3 +# Enthalpy of formation: 0 kcal/mol + +ErF3:.5H2O + ErF3:.5H2O = + 0.5000 H2O + 1.0000 Er+++ + 3.0000 F- + log_k -16.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction ErF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +ErPO4:10H2O + ErPO4:10H2O +1.0000 H+ = + 1.0000 Er+++ + 1.0000 HPO4-- + 10.0000 H2O + log_k -11.8782 + -delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Erythrite + Co3(AsO4)2:8H2O +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Co++ + 8.0000 H2O + log_k 6.3930 + -delta_H 0 # Not possible to calculate enthalpy of reaction Erythrite +# Enthalpy of formation: 0 kcal/mol + +Eskolaite + Cr2O3 +2.0000 H2O +1.5000 O2 = + 2.0000 CrO4-- + 4.0000 H+ + log_k -9.1306 + -delta_H -32.6877 kJ/mol # Calculated enthalpy of reaction Eskolaite +# Enthalpy of formation: -1139.74 kJ/mol + -analytic -2.0411e+002 -1.2809e-001 2.2197e+003 9.1186e+001 3.4697e+001 +# -Range: 0-300 + +Ettringite + Ca6Al2(SO4)3(OH)12:26H2O +12.0000 H+ = + 2.0000 Al+++ + 3.0000 SO4-- + 6.0000 Ca++ + 38.0000 H2O + log_k 62.5362 + -delta_H -382.451 kJ/mol # Calculated enthalpy of reaction Ettringite +# Enthalpy of formation: -4193 kcal/mol + -analytic -1.0576e+003 -1.1585e-001 5.9580e+004 3.8585e+002 1.0121e+003 +# -Range: 0-200 + +Eu + Eu +3.0000 H+ +0.7500 O2 = + 1.0000 Eu+++ + 1.5000 H2O + log_k 165.1443 + -delta_H -1025.08 kJ/mol # Calculated enthalpy of reaction Eu +# Enthalpy of formation: 0 kJ/mol + -analytic -6.5749e+001 -2.8921e-002 5.4018e+004 2.3561e+001 8.4292e+002 +# -Range: 0-300 + +Eu(IO3)3:2H2O + Eu(IO3)3:2H2O = + 1.0000 Eu+++ + 2.0000 H2O + 3.0000 IO3- + log_k -11.6999 + -delta_H 20.8847 kJ/mol # Calculated enthalpy of reaction Eu(IO3)3:2H2O +# Enthalpy of formation: -1861.99 kJ/mol + -analytic -3.4616e+001 -1.9914e-002 -1.1966e+003 1.3276e+001 -2.0308e+001 +# -Range: 0-200 + +Eu(NO3)3:6H2O + Eu(NO3)3:6H2O = + 1.0000 Eu+++ + 3.0000 NO3- + 6.0000 H2O + log_k 1.3082 + -delta_H 15.2254 kJ/mol # Calculated enthalpy of reaction Eu(NO3)3:6H2O +# Enthalpy of formation: -2956.11 kJ/mol + -analytic -1.3205e+002 -2.0427e-002 3.9623e+003 5.0976e+001 6.7332e+001 +# -Range: 0-200 + +Eu(OH)2.5Cl.5 + Eu(OH)2.5Cl.5 +2.5000 H+ = + 0.5000 Cl- + 1.0000 Eu+++ + 2.5000 H2O + log_k 12.5546 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2.5Cl.5 +# Enthalpy of formation: 0 kcal/mol + +Eu(OH)2Cl + Eu(OH)2Cl +2.0000 H+ = + 1.0000 Cl- + 1.0000 Eu+++ + 2.0000 H2O + log_k 8.7974 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2Cl +# Enthalpy of formation: 0 kcal/mol + +Eu(OH)3 + Eu(OH)3 +3.0000 H+ = + 1.0000 Eu+++ + 3.0000 H2O + log_k 15.3482 + -delta_H -126.897 kJ/mol # Calculated enthalpy of reaction Eu(OH)3 +# Enthalpy of formation: -1336.04 kJ/mol + -analytic -6.3077e+001 -6.1421e-003 8.7323e+003 2.0595e+001 1.4831e+002 +# -Range: 0-200 + +Eu2(CO3)3:3H2O + Eu2(CO3)3:3H2O +3.0000 H+ = + 2.0000 Eu+++ + 3.0000 H2O + 3.0000 HCO3- + log_k -5.8707 + -delta_H -137.512 kJ/mol # Calculated enthalpy of reaction Eu2(CO3)3:3H2O +# Enthalpy of formation: -4000.65 kJ/mol + -analytic -1.4134e+002 -4.0240e-002 9.5883e+003 4.6591e+001 1.6287e+002 +# -Range: 0-200 + +Eu2(SO4)3:8H2O + Eu2(SO4)3:8H2O = + 2.0000 Eu+++ + 3.0000 SO4-- + 8.0000 H2O + log_k -10.8524 + -delta_H -86.59 kJ/mol # Calculated enthalpy of reaction Eu2(SO4)3:8H2O +# Enthalpy of formation: -6139.77 kJ/mol + -analytic -5.6582e+001 -3.8846e-002 3.3821e+003 1.8561e+001 5.7452e+001 +# -Range: 0-200 + +Eu2O3(cubic) + Eu2O3 +6.0000 H+ = + 2.0000 Eu+++ + 3.0000 H2O + log_k 51.7818 + -delta_H -406.403 kJ/mol # Calculated enthalpy of reaction Eu2O3(cubic) +# Enthalpy of formation: -1661.96 kJ/mol + -analytic -5.3469e+001 -1.2554e-002 2.1925e+004 1.4324e+001 3.7233e+002 +# -Range: 0-200 + +Eu2O3(monoclinic) + Eu2O3 +6.0000 H+ = + 2.0000 Eu+++ + 3.0000 H2O + log_k 53.3936 + -delta_H -417.481 kJ/mol # Calculated enthalpy of reaction Eu2O3(monoclinic) +# Enthalpy of formation: -1650.88 kJ/mol + -analytic -5.4022e+001 -1.2627e-002 2.2508e+004 1.4416e+001 3.8224e+002 +# -Range: 0-200 + +Eu3O4 + Eu3O4 +8.0000 H+ = + 1.0000 Eu++ + 2.0000 Eu+++ + 4.0000 H2O + log_k 87.0369 + -delta_H -611.249 kJ/mol # Calculated enthalpy of reaction Eu3O4 +# Enthalpy of formation: -2270.56 kJ/mol + -analytic -1.1829e+002 -2.0354e-002 3.4981e+004 3.8007e+001 5.9407e+002 +# -Range: 0-200 + +EuBr3 + EuBr3 = + 1.0000 Eu+++ + 3.0000 Br- + log_k 29.8934 + -delta_H -217.166 kJ/mol # Calculated enthalpy of reaction EuBr3 +# Enthalpy of formation: -752.769 kJ/mol + -analytic 6.0207e+001 -2.5234e-002 6.6823e+003 -1.8276e+001 1.1345e+002 +# -Range: 0-200 + +EuCl2 + EuCl2 = + 1.0000 Eu++ + 2.0000 Cl- + log_k 5.9230 + -delta_H -39.2617 kJ/mol # Calculated enthalpy of reaction EuCl2 +# Enthalpy of formation: -822.5 kJ/mol + -analytic -2.5741e+001 -2.4956e-002 1.5713e+003 1.3670e+001 2.6691e+001 +# -Range: 0-200 + +EuCl3 + EuCl3 = + 1.0000 Eu+++ + 3.0000 Cl- + log_k 19.7149 + -delta_H -170.861 kJ/mol # Calculated enthalpy of reaction EuCl3 +# Enthalpy of formation: -935.803 kJ/mol + -analytic 3.2865e+001 -3.1877e-002 4.9792e+003 -8.2294e+000 8.4542e+001 +# -Range: 0-200 + +EuCl3:6H2O + EuCl3:6H2O = + 1.0000 Eu+++ + 3.0000 Cl- + 6.0000 H2O + log_k 4.9090 + -delta_H -40.0288 kJ/mol # Calculated enthalpy of reaction EuCl3:6H2O +# Enthalpy of formation: -2781.66 kJ/mol + -analytic -1.0987e+002 -2.9851e-002 4.9991e+003 4.3198e+001 8.4930e+001 +# -Range: 0-200 + +EuF3:0.5H2O + EuF3:0.5H2O = + 0.5000 H2O + 1.0000 Eu+++ + 3.0000 F- + log_k -16.4847 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuF3:0.5H2O +# Enthalpy of formation: 0 kcal/mol + +EuO + EuO +2.0000 H+ = + 1.0000 Eu++ + 1.0000 H2O + log_k 37.4800 + -delta_H -221.196 kJ/mol # Calculated enthalpy of reaction EuO +# Enthalpy of formation: -592.245 kJ/mol + -analytic -8.9517e+001 -1.7523e-002 1.4385e+004 3.3933e+001 2.2449e+002 +# -Range: 0-300 + +EuOCl + EuOCl +2.0000 H+ = + 1.0000 Cl- + 1.0000 Eu+++ + 1.0000 H2O + log_k 15.6683 + -delta_H -147.173 kJ/mol # Calculated enthalpy of reaction EuOCl +# Enthalpy of formation: -911.17 kJ/mol + -analytic -7.7446e+000 -1.4960e-002 6.6242e+003 2.2813e+000 1.1249e+002 +# -Range: 0-200 + +EuOHCO3 + EuOHCO3 +2.0000 H+ = + 1.0000 Eu+++ + 1.0000 H2O + 1.0000 HCO3- + log_k 2.5239 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3 +# Enthalpy of formation: 0 kcal/mol + +EuPO4:10H2O + EuPO4:10H2O +1.0000 H+ = + 1.0000 Eu+++ + 1.0000 HPO4-- + 10.0000 H2O + log_k -12.0782 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +EuS + EuS +1.0000 H+ = + 1.0000 Eu++ + 1.0000 HS- + log_k 14.9068 + -delta_H -96.4088 kJ/mol # Calculated enthalpy of reaction EuS +# Enthalpy of formation: -447.302 kJ/mol + -analytic -4.1026e+001 -1.5582e-002 5.7842e+003 1.6639e+001 9.8238e+001 +# -Range: 0-200 + +EuSO4 + EuSO4 = + 1.0000 Eu++ + 1.0000 SO4-- + log_k -8.8449 + -delta_H 33.873 kJ/mol # Calculated enthalpy of reaction EuSO4 +# Enthalpy of formation: -1471.08 kJ/mol + -analytic 3.0262e-001 -1.7571e-002 -3.0392e+003 2.5356e+000 -5.1610e+001 +# -Range: 0-200 + +Eucryptite + LiAlSiO4 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Li+ + 1.0000 SiO2 + 2.0000 H2O + log_k 13.6106 + -delta_H -141.818 kJ/mol # Calculated enthalpy of reaction Eucryptite +# Enthalpy of formation: -2124.41 kJ/mol + -analytic -2.2213e+000 -8.2498e-003 6.4838e+003 -1.4183e+000 1.0117e+002 +# -Range: 0-300 + +Fayalite + Fe2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Fe++ + 2.0000 H2O + log_k 19.1113 + -delta_H -152.256 kJ/mol # Calculated enthalpy of reaction Fayalite +# Enthalpy of formation: -354.119 kcal/mol + -analytic 1.3853e+001 -3.5501e-003 7.1496e+003 -6.8710e+000 -6.3310e+004 +# -Range: 0-300 + +Fe + Fe +2.0000 H+ +0.5000 O2 = + 1.0000 Fe++ + 1.0000 H2O + log_k 59.0325 + -delta_H -372.029 kJ/mol # Calculated enthalpy of reaction Fe +# Enthalpy of formation: 0 kcal/mol + -analytic -6.2882e+001 -2.0379e-002 2.0690e+004 2.3673e+001 3.2287e+002 +# -Range: 0-300 + +Fe(OH)2 + Fe(OH)2 +2.0000 H+ = + 1.0000 Fe++ + 2.0000 H2O + log_k 13.9045 + -delta_H -95.4089 kJ/mol # Calculated enthalpy of reaction Fe(OH)2 +# Enthalpy of formation: -568.525 kJ/mol + -analytic -8.6666e+001 -1.8440e-002 7.5723e+003 3.2597e+001 1.1818e+002 +# -Range: 0-300 + +Fe(OH)3 + Fe(OH)3 +3.0000 H+ = + 1.0000 Fe+++ + 3.0000 H2O + log_k 5.6556 + -delta_H -84.0824 kJ/mol # Calculated enthalpy of reaction Fe(OH)3 +# Enthalpy of formation: -823.013 kJ/mol + -analytic -1.3316e+002 -3.1284e-002 7.9753e+003 4.9052e+001 1.2449e+002 +# -Range: 0-300 + +Fe2(SO4)3 + Fe2(SO4)3 = + 2.0000 Fe+++ + 3.0000 SO4-- + log_k 3.2058 + -delta_H -250.806 kJ/mol # Calculated enthalpy of reaction Fe2(SO4)3 +# Enthalpy of formation: -2577.16 kJ/mol + -analytic -5.8649e+002 -2.3718e-001 2.2736e+004 2.3601e+002 3.5495e+002 +# -Range: 0-300 + +FeF2 + FeF2 = + 1.0000 Fe++ + 2.0000 F- + log_k -2.3817 + -delta_H -51.6924 kJ/mol # Calculated enthalpy of reaction FeF2 +# Enthalpy of formation: -711.26 kJ/mol + -analytic -2.5687e+002 -8.4091e-002 8.4262e+003 1.0154e+002 1.3156e+002 +# -Range: 0-300 + +FeF3 + FeF3 = + 1.0000 Fe+++ + 3.0000 F- + log_k -19.2388 + -delta_H -13.8072 kJ/mol # Calculated enthalpy of reaction FeF3 +# Enthalpy of formation: -249 kcal/mol + -analytic -1.6215e+001 -3.7450e-002 -1.8926e+003 5.8485e+000 -3.2134e+001 +# -Range: 0-200 + +FeO + FeO +2.0000 H+ = + 1.0000 Fe++ + 1.0000 H2O + log_k 13.5318 + -delta_H -106.052 kJ/mol # Calculated enthalpy of reaction FeO +# Enthalpy of formation: -65.02 kcal/mol + -analytic -7.8750e+001 -1.8268e-002 7.6852e+003 2.9074e+001 1.1994e+002 +# -Range: 0-300 + +FeSO4 + FeSO4 = + 1.0000 Fe++ + 1.0000 SO4-- + log_k 2.6565 + -delta_H -73.0878 kJ/mol # Calculated enthalpy of reaction FeSO4 +# Enthalpy of formation: -928.771 kJ/mol + -analytic -2.0794e+002 -7.6891e-002 7.8705e+003 8.3685e+001 1.2287e+002 +# -Range: 0-300 + +FeV2O4 + FeV2O4 +8.0000 H+ = + 1.0000 Fe++ + 2.0000 V+++ + 4.0000 H2O + log_k 280.5528 + -delta_H -1733.42 kJ/mol # Calculated enthalpy of reaction FeV2O4 +# Enthalpy of formation: -5.8 kcal/mol + -analytic -1.6736e+002 -1.9398e-002 9.5736e+004 5.3582e+001 1.6258e+003 +# -Range: 0-200 + +Ferrite-Ca + CaFe2O4 +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Fe+++ + 4.0000 H2O + log_k 21.5217 + -delta_H -264.738 kJ/mol # Calculated enthalpy of reaction Ferrite-Ca +# Enthalpy of formation: -363.494 kcal/mol + -analytic -2.8472e+002 -7.5870e-002 2.0688e+004 1.0485e+002 3.2289e+002 +# -Range: 0-300 + +Ferrite-Cu + CuFe2O4 +8.0000 H+ = + 1.0000 Cu++ + 2.0000 Fe+++ + 4.0000 H2O + log_k 10.3160 + -delta_H -211.647 kJ/mol # Calculated enthalpy of reaction Ferrite-Cu +# Enthalpy of formation: -965.178 kJ/mol + -analytic -3.1271e+002 -7.9976e-002 1.8818e+004 1.1466e+002 2.9374e+002 +# -Range: 0-300 + +Ferrite-Dicalcium + Ca2Fe2O5 +10.0000 H+ = + 2.0000 Ca++ + 2.0000 Fe+++ + 5.0000 H2O + log_k 56.8331 + -delta_H -475.261 kJ/mol # Calculated enthalpy of reaction Ferrite-Dicalcium +# Enthalpy of formation: -2139.26 kJ/mol + -analytic -3.6277e+002 -9.5015e-002 3.3898e+004 1.3506e+002 5.2906e+002 +# -Range: 0-300 + +Ferrite-Mg + MgFe2O4 +8.0000 H+ = + 1.0000 Mg++ + 2.0000 Fe+++ + 4.0000 H2O + log_k 21.0551 + -delta_H -280.056 kJ/mol # Calculated enthalpy of reaction Ferrite-Mg +# Enthalpy of formation: -1428.42 kJ/mol + -analytic -2.8297e+002 -7.4820e-002 2.1333e+004 1.0295e+002 3.3296e+002 +# -Range: 0-300 + +Ferrite-Zn + ZnFe2O4 +8.0000 H+ = + 1.0000 Zn++ + 2.0000 Fe+++ + 4.0000 H2O + log_k 11.7342 + -delta_H -226.609 kJ/mol # Calculated enthalpy of reaction Ferrite-Zn +# Enthalpy of formation: -1169.29 kJ/mol + -analytic -2.9809e+002 -7.7263e-002 1.9067e+004 1.0866e+002 2.9761e+002 +# -Range: 0-300 + +Ferroselite + FeSe2 +0.5000 H2O = + 0.2500 O2 + 1.0000 Fe+++ + 1.0000 H+ + 2.0000 Se-- + log_k -80.7998 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ferroselite +# Enthalpy of formation: -25 kcal/mol + -analytic -7.2971e+001 -2.4992e-002 -1.6246e+004 2.1860e+001 -2.5348e+002 +# -Range: 0-300 + +Ferrosilite + FeSiO3 +2.0000 H+ = + 1.0000 Fe++ + 1.0000 H2O + 1.0000 SiO2 + log_k 7.4471 + -delta_H -60.6011 kJ/mol # Calculated enthalpy of reaction Ferrosilite +# Enthalpy of formation: -285.658 kcal/mol + -analytic 9.0041e+000 3.7917e-003 5.1625e+003 -6.3009e+000 -3.9565e+005 +# -Range: 0-300 + +Fluorapatite + Ca5(PO4)3F +3.0000 H+ = + 1.0000 F- + 3.0000 HPO4-- + 5.0000 Ca++ + log_k -24.9940 + -delta_H -90.8915 kJ/mol # Calculated enthalpy of reaction Fluorapatite +# Enthalpy of formation: -6836.12 kJ/mol + -analytic -9.3648e+002 -3.2688e-001 2.4398e+004 3.7461e+002 3.8098e+002 +# -Range: 0-300 + +Fluorite + CaF2 = + 1.0000 Ca++ + 2.0000 F- + log_k -10.0370 + -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction Fluorite +# Enthalpy of formation: -293 kcal/mol + -analytic -2.5036e+002 -8.4183e-002 4.9525e+003 1.0054e+002 7.7353e+001 +# -Range: 0-300 + +Forsterite + Mg2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Mg++ + log_k 27.8626 + -delta_H -205.614 kJ/mol # Calculated enthalpy of reaction Forsterite +# Enthalpy of formation: -520 kcal/mol + -analytic -7.6195e+001 -1.4013e-002 1.4763e+004 2.5090e+001 -3.0379e+005 +# -Range: 0-300 + +Foshagite + Ca4Si3O9(OH)2:0.5H2O +8.0000 H+ = + 3.0000 SiO2 + 4.0000 Ca++ + 5.5000 H2O + log_k 65.9210 + -delta_H -359.839 kJ/mol # Calculated enthalpy of reaction Foshagite +# Enthalpy of formation: -1438.27 kcal/mol + -analytic 2.9983e+001 5.5272e-003 2.3427e+004 -1.3879e+001 -8.9461e+005 +# -Range: 0-300 + +Frankdicksonite + BaF2 = + 1.0000 Ba++ + 2.0000 F- + log_k -5.7600 + -delta_H 0 # Not possible to calculate enthalpy of reaction Frankdicksonite +# Enthalpy of formation: 0 kcal/mol + +Freboldite + CoSe = + 1.0000 Co++ + 1.0000 Se-- + log_k -24.3358 + -delta_H 0 # Not possible to calculate enthalpy of reaction Freboldite +# Enthalpy of formation: -15.295 kcal/mol + -analytic -1.3763e+001 -1.6924e-003 -3.6938e+003 9.3574e-001 -6.2723e+001 +# -Range: 0-200 + +Ga + Ga +3.0000 H+ +0.7500 O2 = + 1.0000 Ga+++ + 1.5000 H2O + log_k 92.3567 + -delta_H -631.368 kJ/mol # Calculated enthalpy of reaction Ga +# Enthalpy of formation: 0 kJ/mol + -analytic -1.3027e+002 -3.9539e-002 3.6027e+004 4.6280e+001 -8.5461e+004 +# -Range: 0-300 + +Galena + PbS +1.0000 H+ = + 1.0000 HS- + 1.0000 Pb++ + log_k -14.8544 + -delta_H 83.1361 kJ/mol # Calculated enthalpy of reaction Galena +# Enthalpy of formation: -23.5 kcal/mol + -analytic -1.2124e+002 -4.3477e-002 -1.6463e+003 5.0454e+001 -2.5654e+001 +# -Range: 0-300 + +Gaylussite + CaNa2(CO3)2:5H2O +2.0000 H+ = + 1.0000 Ca++ + 2.0000 HCO3- + 2.0000 Na+ + 5.0000 H2O + log_k 11.1641 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gaylussite +# Enthalpy of formation: 0 kcal/mol + +Gd + Gd +3.0000 H+ +0.7500 O2 = + 1.0000 Gd+++ + 1.5000 H2O + log_k 180.7573 + -delta_H -1106.67 kJ/mol # Calculated enthalpy of reaction Gd +# Enthalpy of formation: 0 kJ/mol + -analytic -3.3949e+002 -6.5698e-002 7.4278e+004 1.2189e+002 -9.7055e+005 +# -Range: 0-300 + +Gd(OH)3 + Gd(OH)3 +3.0000 H+ = + 1.0000 Gd+++ + 3.0000 H2O + log_k 15.5852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Gd(OH)3(am) + Gd(OH)3 +3.0000 H+ = + 1.0000 Gd+++ + 3.0000 H2O + log_k 17.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Gd2(CO3)3 + Gd2(CO3)3 +3.0000 H+ = + 2.0000 Gd+++ + 3.0000 HCO3- + log_k -3.7136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Gd2O3 + Gd2O3 +6.0000 H+ = + 2.0000 Gd+++ + 3.0000 H2O + log_k 53.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd2O3 +# Enthalpy of formation: 0 kcal/mol + +GdF3:.5H2O + GdF3:.5H2O = + 0.5000 H2O + 1.0000 Gd+++ + 3.0000 F- + log_k -16.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction GdF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +GdPO4:10H2O + GdPO4:10H2O +1.0000 H+ = + 1.0000 Gd+++ + 1.0000 HPO4-- + 10.0000 H2O + log_k -11.9782 + -delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Gehlenite + Ca2Al2SiO7 +10.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 2.0000 Ca++ + 5.0000 H2O + log_k 56.2997 + -delta_H -489.934 kJ/mol # Calculated enthalpy of reaction Gehlenite +# Enthalpy of formation: -951.225 kcal/mol + -analytic -2.1784e+002 -6.7200e-002 2.9779e+004 7.8488e+001 4.6473e+002 +# -Range: 0-300 + +Gibbsite + Al(OH)3 +3.0000 H+ = + 1.0000 Al+++ + 3.0000 H2O + log_k 7.7560 + -delta_H -102.788 kJ/mol # Calculated enthalpy of reaction Gibbsite +# Enthalpy of formation: -309.065 kcal/mol + -analytic -1.1403e+002 -3.6453e-002 7.7236e+003 4.3134e+001 1.2055e+002 +# -Range: 0-300 + +Gismondine + Ca2Al4Si4O16:9H2O +16.0000 H+ = + 2.0000 Ca++ + 4.0000 Al+++ + 4.0000 SiO2 + 17.0000 H2O + log_k 41.7170 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gismondine +# Enthalpy of formation: 0 kcal/mol + +Glauberite + Na2Ca(SO4)2 = + 1.0000 Ca++ + 2.0000 Na+ + 2.0000 SO4-- + log_k -5.4690 + -delta_H 0 # Not possible to calculate enthalpy of reaction Glauberite +# Enthalpy of formation: 0 kcal/mol + +Goethite + FeOOH +3.0000 H+ = + 1.0000 Fe+++ + 2.0000 H2O + log_k 0.5345 + -delta_H -61.9291 kJ/mol # Calculated enthalpy of reaction Goethite +# Enthalpy of formation: -559.328 kJ/mol + -analytic -6.0331e+001 -1.0847e-002 4.7759e+003 1.9429e+001 8.1122e+001 +# -Range: 0-200 + +Greenalite + Fe3Si2O5(OH)4 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 Fe++ + 5.0000 H2O + log_k 22.6701 + -delta_H -165.297 kJ/mol # Calculated enthalpy of reaction Greenalite +# Enthalpy of formation: -787.778 kcal/mol + -analytic -1.4187e+001 -3.8377e-003 1.1710e+004 1.6442e+000 -4.8290e+005 +# -Range: 0-300 + +Grossular + Ca3Al2(SiO4)3 +12.0000 H+ = + 2.0000 Al+++ + 3.0000 Ca++ + 3.0000 SiO2 + 6.0000 H2O + log_k 51.9228 + -delta_H -432.006 kJ/mol # Calculated enthalpy of reaction Grossular +# Enthalpy of formation: -1582.74 kcal/mol + -analytic 2.9389e+001 -2.2478e-002 2.0323e+004 -1.4624e+001 -2.5674e+005 +# -Range: 0-300 + +Gypsum + CaSO4:2H2O = + 1.0000 Ca++ + 1.0000 SO4-- + 2.0000 H2O + log_k -4.4823 + -delta_H -1.66746 kJ/mol # Calculated enthalpy of reaction Gypsum +# Enthalpy of formation: -2022.69 kJ/mol + -analytic -2.4417e+002 -8.3329e-002 5.5958e+003 9.9301e+001 8.7389e+001 +# -Range: 0-300 + +Gyrolite + Ca2Si3O7(OH)2:1.5H2O +4.0000 H+ = + 2.0000 Ca++ + 3.0000 SiO2 + 4.5000 H2O + log_k 22.9099 + -delta_H -82.862 kJ/mol # Calculated enthalpy of reaction Gyrolite +# Enthalpy of formation: -1176.55 kcal/mol + -analytic -2.4416e+001 1.4646e-002 1.6181e+004 2.3723e+000 -1.5369e+006 +# -Range: 0-300 + +HTcO4 + HTcO4 = + 1.0000 H+ + 1.0000 TcO4- + log_k 5.9566 + -delta_H -12.324 kJ/mol # Calculated enthalpy of reaction HTcO4 +# Enthalpy of formation: -703.945 kJ/mol + -analytic 3.0005e+001 7.6416e-003 -5.3546e+001 -1.0568e+001 -9.1953e-001 +# -Range: 0-200 + +Haiweeite + Ca(UO2)2(Si2O5)3:5H2O +6.0000 H+ = + 1.0000 Ca++ + 2.0000 UO2++ + 6.0000 SiO2 + 8.0000 H2O + log_k -7.0413 + -delta_H 0 # Not possible to calculate enthalpy of reaction Haiweeite +# Enthalpy of formation: 0 kcal/mol + +Halite + NaCl = + 1.0000 Cl- + 1.0000 Na+ + log_k 1.5855 + -delta_H 3.7405 kJ/mol # Calculated enthalpy of reaction Halite +# Enthalpy of formation: -98.26 kcal/mol + -analytic -1.0163e+002 -3.4761e-002 2.2796e+003 4.2802e+001 3.5602e+001 +# -Range: 0-300 + +Hatrurite + Ca3SiO5 +6.0000 H+ = + 1.0000 SiO2 + 3.0000 Ca++ + 3.0000 H2O + log_k 73.4056 + -delta_H -434.684 kJ/mol # Calculated enthalpy of reaction Hatrurite +# Enthalpy of formation: -700.234 kcal/mol + -analytic -4.5448e+001 -1.9998e-002 2.3800e+004 1.8494e+001 -7.3385e+004 +# -Range: 0-300 + +Hausmannite + Mn3O4 +8.0000 H+ = + 1.0000 Mn++ + 2.0000 Mn+++ + 4.0000 H2O + log_k 10.1598 + -delta_H -268.121 kJ/mol # Calculated enthalpy of reaction Hausmannite +# Enthalpy of formation: -1387.83 kJ/mol + -analytic -2.0600e+002 -2.2214e-002 2.0160e+004 6.2700e+001 3.1464e+002 +# -Range: 0-300 + +Heazlewoodite + Ni3S2 +4.0000 H+ +0.5000 O2 = + 1.0000 H2O + 2.0000 HS- + 3.0000 Ni++ + log_k 28.2477 + -delta_H -270.897 kJ/mol # Calculated enthalpy of reaction Heazlewoodite +# Enthalpy of formation: -203.012 kJ/mol + -analytic -3.5439e+002 -1.1740e-001 2.1811e+004 1.3919e+002 3.4044e+002 +# -Range: 0-300 + +Hedenbergite + CaFe(SiO3)2 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 Fe++ + 2.0000 H2O + 2.0000 SiO2 + log_k 19.6060 + -delta_H -124.507 kJ/mol # Calculated enthalpy of reaction Hedenbergite +# Enthalpy of formation: -678.276 kcal/mol + -analytic -1.9473e+001 1.5288e-003 1.2910e+004 2.1729e+000 -9.0058e+005 +# -Range: 0-300 + +Hematite + Fe2O3 +6.0000 H+ = + 2.0000 Fe+++ + 3.0000 H2O + log_k 0.1086 + -delta_H -129.415 kJ/mol # Calculated enthalpy of reaction Hematite +# Enthalpy of formation: -197.72 kcal/mol + -analytic -2.2015e+002 -6.0290e-002 1.1812e+004 8.0253e+001 1.8438e+002 +# -Range: 0-300 + +Hercynite + FeAl2O4 +8.0000 H+ = + 1.0000 Fe++ + 2.0000 Al+++ + 4.0000 H2O + log_k 28.8484 + -delta_H -345.961 kJ/mol # Calculated enthalpy of reaction Hercynite +# Enthalpy of formation: -1966.45 kJ/mol + -analytic -3.1848e+002 -7.9501e-002 2.5892e+004 1.1483e+002 4.0412e+002 +# -Range: 0-300 + +Herzenbergite + SnS +1.0000 H+ = + 1.0000 HS- + 1.0000 Sn++ + log_k -15.5786 + -delta_H 81.6466 kJ/mol # Calculated enthalpy of reaction Herzenbergite +# Enthalpy of formation: -25.464 kcal/mol + -analytic -1.3576e+002 -4.6594e-002 -1.1572e+003 5.5740e+001 -1.8018e+001 +# -Range: 0-300 + +Heulandite +# Ba.065Sr.175Ca.585K.132Na.383Al2.165Si6.835O18:6 +8.6600 H+ = + 0.0650 Ba++ + 0.1320 K+ + 0.1750 Sr++ + 0.3830 Na+ + 0.5850 Ca++ + 2.1650 Al+++ + 6.8350 SiO2 + 10.3300 H2O + Ba.065Sr.175Ca.585K.132Na.383Al2.165Si6.835O18:6H2O +8.6600 H+ = + 0.0650 Ba++ + 0.1320 K+ + 0.1750 Sr++ + 0.3830 Na+ + 0.5850 Ca++ + 2.1650 Al+++ + 6.8350 SiO2 + 10.3300 H2O + log_k 3.3506 + -delta_H -97.2942 kJ/mol # Calculated enthalpy of reaction Heulandite +# Enthalpy of formation: -10594.5 kJ/mol + -analytic -1.8364e+001 2.7879e-002 2.8426e+004 -1.7427e+001 -3.4723e+006 +# -Range: 0-300 + +Hexahydrite + MgSO4:6H2O = + 1.0000 Mg++ + 1.0000 SO4-- + 6.0000 H2O + log_k -1.7268 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hexahydrite +# Enthalpy of formation: 0 kcal/mol + +Hf(s) + Hf +4.0000 H+ +1.0000 O2 = + 1.0000 Hf++++ + 2.0000 H2O + log_k 189.9795 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf +# Enthalpy of formation: -0.003 kJ/mol + +HfB2 + HfB2 +2.7500 H+ +2.2500 H2O = + 0.7500 B(OH)3 + 1.0000 Hf++++ + 1.2500 BH4- + log_k 55.7691 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfB2 +# Enthalpy of formation: -78.6 kJ/mol + +HfBr2 + HfBr2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 Br- + log_k 114.9446 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfBr2 +# Enthalpy of formation: -98 kJ/mol + +HfBr4 + HfBr4 = + 1.0000 Hf++++ + 4.0000 Br- + log_k 48.2921 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfBr4 +# Enthalpy of formation: -183.1 kJ/mol + +HfC + HfC +3.0000 H+ +2.0000 O2 = + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Hf++++ + log_k 215.0827 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfC +# Enthalpy of formation: -54 kJ/mol + +HfCl2 + HfCl2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 Cl- + log_k 109.1624 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfCl2 +# Enthalpy of formation: -125 kJ/mol + +HfCl4 + HfCl4 = + 1.0000 Hf++++ + 4.0000 Cl- + log_k 38.0919 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfCl4 +# Enthalpy of formation: -236.7 kJ/mol + +HfF2 + HfF2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 F- + log_k 81.7647 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfF2 +# Enthalpy of formation: -235 kJ/mol + +HfF4 + HfF4 = + 1.0000 Hf++++ + 4.0000 F- + log_k -19.2307 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfF4 +# Enthalpy of formation: -461.4 kJ/mol + +HfI2 + HfI2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 I- + log_k 117.4971 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfI2 +# Enthalpy of formation: -65 kJ/mol + +HfI4 + HfI4 = + 1.0000 Hf++++ + 4.0000 I- + log_k 54.1798 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfI4 +# Enthalpy of formation: -118 kJ/mol + +HfN + HfN +4.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Hf++++ + 1.0000 NH3 + log_k 69.4646 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfN +# Enthalpy of formation: -89.3 kJ/mol + +HfO2 + HfO2 +4.0000 H+ = + 1.0000 Hf++++ + 2.0000 H2O + log_k 1.1829 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfO2 +# Enthalpy of formation: -267.1 kJ/mol + +HfS2 + HfS2 +2.0000 H+ = + 1.0000 Hf++++ + 2.0000 HS- + log_k -1.5845 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfS2 +# Enthalpy of formation: -140 kJ/mol + +HfS3 + HfS3 +1.0000 H+ = + 1.0000 HS- + 1.0000 Hf++++ + 1.0000 S2-- + log_k -18.9936 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfS3 +# Enthalpy of formation: -149 kJ/mol + +Hg2SO4 + Hg2SO4 = + 1.0000 Hg2++ + 1.0000 SO4-- + log_k -6.1170 + -delta_H 0.30448 kJ/mol # Calculated enthalpy of reaction Hg2SO4 +# Enthalpy of formation: -743.09 kJ/mol + -analytic -3.2342e+001 -1.9881e-002 1.6292e+003 1.0781e+001 2.7677e+001 +# -Range: 0-200 + +Hg2SeO3 + Hg2SeO3 = + 1.0000 Hg2++ + 1.0000 SeO3-- + log_k -14.2132 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hg2SeO3 +# Enthalpy of formation: 0 kcal/mol + +HgSeO3 + HgSeO3 = + 1.0000 Hg++ + 1.0000 SeO3-- + log_k -13.8957 + -delta_H 0 # Not possible to calculate enthalpy of reaction HgSeO3 +# Enthalpy of formation: 0 kcal/mol + +Hillebrandite + Ca2SiO3(OH)2:0.17H2O +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Ca++ + 3.1700 H2O + log_k 36.8190 + -delta_H -203.074 kJ/mol # Calculated enthalpy of reaction Hillebrandite +# Enthalpy of formation: -637.404 kcal/mol + -analytic -1.9360e+001 -7.5176e-003 1.1947e+004 8.0558e+000 -1.4504e+005 +# -Range: 0-300 + +Hinsdalite + Al3PPbSO8(OH)6 +7.0000 H+ = + 1.0000 HPO4-- + 1.0000 Pb++ + 1.0000 SO4-- + 3.0000 Al+++ + 6.0000 H2O + log_k 9.8218 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hinsdalite +# Enthalpy of formation: 0 kcal/mol + +Ho + Ho +3.0000 H+ +0.7500 O2 = + 1.0000 Ho+++ + 1.5000 H2O + log_k 182.8097 + -delta_H -1126.75 kJ/mol # Calculated enthalpy of reaction Ho +# Enthalpy of formation: 0 kJ/mol + -analytic -6.5903e+001 -2.8190e-002 5.9370e+004 2.3421e+001 9.2643e+002 +# -Range: 0-300 + +Ho(OH)3 + Ho(OH)3 +3.0000 H+ = + 1.0000 Ho+++ + 3.0000 H2O + log_k 15.3852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Ho(OH)3(am) + Ho(OH)3 +3.0000 H+ = + 1.0000 Ho+++ + 3.0000 H2O + log_k 17.7852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Ho2(CO3)3 + Ho2(CO3)3 +3.0000 H+ = + 2.0000 Ho+++ + 3.0000 HCO3- + log_k -2.8136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Ho2O3 + Ho2O3 +6.0000 H+ = + 2.0000 Ho+++ + 3.0000 H2O + log_k 47.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho2O3 +# Enthalpy of formation: 0 kcal/mol + +HoF3:.5H2O + HoF3:.5H2O = + 0.5000 H2O + 1.0000 Ho+++ + 3.0000 F- + log_k -16.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction HoF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +HoPO4:10H2O + HoPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Ho+++ + 10.0000 H2O + log_k -11.8782 + -delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Hopeite + Zn3(PO4)2:4H2O +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Zn++ + 4.0000 H2O + log_k -10.6563 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hopeite +# Enthalpy of formation: 0 kcal/mol + +Huntite + CaMg3(CO3)4 +4.0000 H+ = + 1.0000 Ca++ + 3.0000 Mg++ + 4.0000 HCO3- + log_k 10.3010 + -delta_H -171.096 kJ/mol # Calculated enthalpy of reaction Huntite +# Enthalpy of formation: -1082.6 kcal/mol + -analytic -6.5000e+002 -1.9671e-001 2.4815e+004 2.5688e+002 3.8740e+002 +# -Range: 0-300 + +Hydroboracite + MgCaB6O11:6H2O +4.0000 H+ +1.0000 H2O = + 1.0000 Ca++ + 1.0000 Mg++ + 6.0000 B(OH)3 + log_k 20.3631 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hydroboracite +# Enthalpy of formation: 0 kcal/mol + +Hydrocerussite + Pb3(CO3)2(OH)2 +4.0000 H+ = + 2.0000 H2O + 2.0000 HCO3- + 3.0000 Pb++ + log_k 1.8477 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hydrocerussite +# Enthalpy of formation: 0 kcal/mol + +Hydromagnesite + Mg5(CO3)4(OH)2:4H2O +6.0000 H+ = + 4.0000 HCO3- + 5.0000 Mg++ + 6.0000 H2O + log_k 30.8539 + -delta_H -289.696 kJ/mol # Calculated enthalpy of reaction Hydromagnesite +# Enthalpy of formation: -1557.09 kcal/mol + -analytic -7.9288e+002 -2.1448e-001 3.6749e+004 3.0888e+002 5.7367e+002 +# -Range: 0-300 + +Hydrophilite + CaCl2 = + 1.0000 Ca++ + 2.0000 Cl- + log_k 11.7916 + -delta_H -81.4545 kJ/mol # Calculated enthalpy of reaction Hydrophilite +# Enthalpy of formation: -795.788 kJ/mol + -analytic -2.2278e+002 -8.1414e-002 9.0298e+003 9.2349e+001 1.4097e+002 +# -Range: 0-300 + +Hydroxylapatite + Ca5(OH)(PO4)3 +4.0000 H+ = + 1.0000 H2O + 3.0000 HPO4-- + 5.0000 Ca++ + log_k -3.0746 + -delta_H -191.982 kJ/mol # Calculated enthalpy of reaction Hydroxylapatite +# Enthalpy of formation: -6685.52 kJ/mol + -analytic -8.5221e+002 -2.9430e-001 2.8125e+004 3.4044e+002 4.3911e+002 +# -Range: 0-300 + +Hydrozincite + Zn5(OH)6(CO3)2 +8.0000 H+ = + 2.0000 HCO3- + 5.0000 Zn++ + 6.0000 H2O + log_k 30.3076 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hydrozincite +# Enthalpy of formation: 0 kcal/mol + +I2 + I2 +1.0000 H2O = + 0.5000 O2 + 2.0000 H+ + 2.0000 I- + log_k -24.8084 + -delta_H 165.967 kJ/mol # Calculated enthalpy of reaction I2 +# Enthalpy of formation: 0 kJ/mol + -analytic -1.7135e+002 -6.2810e-002 -4.7225e+003 7.3181e+001 -7.3640e+001 +# -Range: 0-300 + +Ice + H2O = + 1.0000 H2O + log_k 0.1387 + -delta_H 6.74879 kJ/mol # Calculated enthalpy of reaction Ice +# Enthalpy of formation: -69.93 kcal/mol + -analytic -2.3260e+001 4.7948e-004 7.7351e+002 8.3499e+000 1.3143e+001 +# -Range: 0-200 + +Illite + K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2 +8.0000 H+ = + 0.2500 Mg++ + 0.6000 K+ + 2.3000 Al+++ + 3.5000 SiO2 + 5.0000 H2O + log_k 9.0260 + -delta_H -171.764 kJ/mol # Calculated enthalpy of reaction Illite +# Enthalpy of formation: -1394.71 kcal/mol + -analytic 2.6069e+001 -1.2553e-003 1.3670e+004 -2.0232e+001 -1.1204e+006 +# -Range: 0-300 + +Ilmenite + FeTiO3 +2.0000 H+ +1.0000 H2O = + 1.0000 Fe++ + 1.0000 Ti(OH)4 + log_k 0.9046 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ilmenite +# Enthalpy of formation: -1236.65 kJ/mol + +In + In +3.0000 H+ +0.7500 O2 = + 1.0000 In+++ + 1.5000 H2O + log_k 81.6548 + -delta_H -524.257 kJ/mol # Calculated enthalpy of reaction In +# Enthalpy of formation: 0 kJ/mol + -analytic -1.1773e+002 -3.7657e-002 3.1802e+004 4.2438e+001 -9.6348e+004 +# -Range: 0-300 + +Jadeite + NaAl(SiO3)2 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 2.0000 SiO2 + log_k 8.3888 + -delta_H -84.4415 kJ/mol # Calculated enthalpy of reaction Jadeite +# Enthalpy of formation: -722.116 kcal/mol + -analytic 1.5934e+000 5.0757e-003 9.5602e+003 -7.0164e+000 -8.4454e+005 +# -Range: 0-300 + +Jarosite + KFe3(SO4)2(OH)6 +6.0000 H+ = + 1.0000 K+ + 2.0000 SO4-- + 3.0000 Fe+++ + 6.0000 H2O + log_k -9.3706 + -delta_H -191.343 kJ/mol # Calculated enthalpy of reaction Jarosite +# Enthalpy of formation: -894.79 kcal/mol + -analytic -1.0813e+002 -5.0381e-002 9.6893e+003 3.2832e+001 1.6457e+002 +# -Range: 0-200 + +Jarosite-Na + NaFe3(SO4)2(OH)6 +6.0000 H+ = + 1.0000 Na+ + 2.0000 SO4-- + 3.0000 Fe+++ + 6.0000 H2O + log_k -5.4482 + -delta_H 0 # Not possible to calculate enthalpy of reaction Jarosite-Na +# Enthalpy of formation: 0 kcal/mol + +K + K +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 K+ + log_k 70.9861 + -delta_H -392.055 kJ/mol # Calculated enthalpy of reaction K +# Enthalpy of formation: 0 kJ/mol + -analytic -3.1102e+001 -1.0003e-002 2.1338e+004 1.3534e+001 3.3296e+002 +# -Range: 0-300 + +K-Feldspar + KAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 H2O + 3.0000 SiO2 + log_k -0.2753 + -delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction K-Feldspar +# Enthalpy of formation: -949.188 kcal/mol + -analytic -1.0684e+000 1.3111e-002 1.1671e+004 -9.9129e+000 -1.5855e+006 +# -Range: 0-300 + +K2CO3:1.5H2O + K2CO3:1.5H2O +1.0000 H+ = + 1.0000 HCO3- + 1.5000 H2O + 2.0000 K+ + log_k 13.3785 + -delta_H 0 # Not possible to calculate enthalpy of reaction K2CO3:1.5H2O +# Enthalpy of formation: 0 kcal/mol + +K2O + K2O +2.0000 H+ = + 1.0000 H2O + 2.0000 K+ + log_k 84.0405 + -delta_H -427.006 kJ/mol # Calculated enthalpy of reaction K2O +# Enthalpy of formation: -86.8 kcal/mol + -analytic -1.8283e+001 -5.2255e-003 2.3184e+004 1.0553e+001 3.6177e+002 +# -Range: 0-300 + +K2Se + K2Se = + 1.0000 Se-- + 2.0000 K+ + log_k 11.2925 + -delta_H 0 # Not possible to calculate enthalpy of reaction K2Se +# Enthalpy of formation: -92 kcal/mol + -analytic 1.8182e+001 7.8828e-003 2.6345e+003 -7.3075e+000 4.4732e+001 +# -Range: 0-200 + +K2UO4 + K2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 K+ + log_k 33.8714 + -delta_H -174.316 kJ/mol # Calculated enthalpy of reaction K2UO4 +# Enthalpy of formation: -1920.7 kJ/mol + -analytic -7.0905e+001 -2.5680e-003 1.2244e+004 2.6056e+001 2.0794e+002 +# -Range: 0-200 + +K3H(SO4)2 + K3H(SO4)2 = + 1.0000 H+ + 2.0000 SO4-- + 3.0000 K+ + log_k -3.6233 + -delta_H 0 # Not possible to calculate enthalpy of reaction K3H(SO4)2 +# Enthalpy of formation: 0 kcal/mol + +K8H4(CO3)6:3H2O + K8H4(CO3)6:3H2O +2.0000 H+ = + 3.0000 H2O + 6.0000 HCO3- + 8.0000 K+ + log_k 27.7099 + -delta_H 0 # Not possible to calculate enthalpy of reaction K8H4(CO3)6:3H2O +# Enthalpy of formation: 0 kcal/mol + +KAl(SO4)2 + KAl(SO4)2 = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 SO4-- + log_k 3.3647 + -delta_H -139.485 kJ/mol # Calculated enthalpy of reaction KAl(SO4)2 +# Enthalpy of formation: -2470.29 kJ/mol + -analytic -4.2785e+002 -1.6303e-001 1.5311e+004 1.7312e+002 2.3904e+002 +# -Range: 0-300 + +KBr + KBr = + 1.0000 Br- + 1.0000 K+ + log_k 1.0691 + -delta_H 20.125 kJ/mol # Calculated enthalpy of reaction KBr +# Enthalpy of formation: -393.798 kJ/mol + -analytic -7.3164e+001 -3.1240e-002 4.8140e+002 3.3104e+001 7.5336e+000 +# -Range: 0-300 + +KMgCl3 + KMgCl3 = + 1.0000 K+ + 1.0000 Mg++ + 3.0000 Cl- + log_k 21.2618 + -delta_H -132.768 kJ/mol # Calculated enthalpy of reaction KMgCl3 +# Enthalpy of formation: -1086.6 kJ/mol + -analytic -8.4641e+000 -3.2688e-002 5.1496e+003 8.9652e+000 8.7450e+001 +# -Range: 0-200 + +KMgCl3:2H2O + KMgCl3:2H2O = + 1.0000 K+ + 1.0000 Mg++ + 2.0000 H2O + 3.0000 Cl- + log_k 13.9755 + -delta_H -76.8449 kJ/mol # Calculated enthalpy of reaction KMgCl3:2H2O +# Enthalpy of formation: -1714.2 kJ/mol + -analytic -5.9982e+001 -3.3015e-002 4.6174e+003 2.7602e+001 7.8431e+001 +# -Range: 0-200 + +KNaCO3:6H2O + KNaCO3:6H2O +1.0000 H+ = + 1.0000 HCO3- + 1.0000 K+ + 1.0000 Na+ + 6.0000 H2O + log_k 10.2593 + -delta_H 0 # Not possible to calculate enthalpy of reaction KNaCO3:6H2O +# Enthalpy of formation: 0 kcal/mol + +KTcO4 + KTcO4 = + 1.0000 K+ + 1.0000 TcO4- + log_k -2.2667 + -delta_H 53.2363 kJ/mol # Calculated enthalpy of reaction KTcO4 +# Enthalpy of formation: -1021.67 kJ/mol + -analytic 1.8058e+001 -8.4795e-004 -2.3985e+003 -4.1788e+000 -1.5029e+005 +# -Range: 0-300 + +KUO2AsO4 + KUO2AsO4 +2.0000 H+ = + 1.0000 H2AsO4- + 1.0000 K+ + 1.0000 UO2++ + log_k -4.1741 + -delta_H 0 # Not possible to calculate enthalpy of reaction KUO2AsO4 +# Enthalpy of formation: 0 kcal/mol + +Kainite + KMgClSO4:3H2O = + 1.0000 Cl- + 1.0000 K+ + 1.0000 Mg++ + 1.0000 SO4-- + 3.0000 H2O + log_k -0.3114 + -delta_H 0 # Not possible to calculate enthalpy of reaction Kainite +# Enthalpy of formation: 0 kcal/mol + +Kalicinite + KHCO3 = + 1.0000 HCO3- + 1.0000 K+ + log_k 0.2837 + -delta_H 0 # Not possible to calculate enthalpy of reaction Kalicinite +# Enthalpy of formation: 0 kcal/mol + +Kalsilite + KAlSiO4 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 1.0000 SiO2 + 2.0000 H2O + log_k 10.8987 + -delta_H -108.583 kJ/mol # Calculated enthalpy of reaction Kalsilite +# Enthalpy of formation: -509.408 kcal/mol + -analytic -6.7595e+000 -7.4301e-003 6.5380e+003 1.8999e-001 -2.2880e+005 +# -Range: 0-300 + +Kaolinite + Al2Si2O5(OH)4 +6.0000 H+ = + 2.0000 Al+++ + 2.0000 SiO2 + 5.0000 H2O + log_k 6.8101 + -delta_H -151.779 kJ/mol # Calculated enthalpy of reaction Kaolinite +# Enthalpy of formation: -982.221 kcal/mol + -analytic 1.6835e+001 -7.8939e-003 7.7636e+003 -1.2190e+001 -3.2354e+005 +# -Range: 0-300 + +Karelianite + V2O3 +6.0000 H+ = + 2.0000 V+++ + 3.0000 H2O + log_k 9.9424 + -delta_H -160.615 kJ/mol # Calculated enthalpy of reaction Karelianite +# Enthalpy of formation: -1218.98 kJ/mol + -analytic -2.7961e+001 -7.1499e-003 6.7749e+003 5.8146e+000 2.6039e+005 +# -Range: 0-300 + +Kasolite + Pb(UO2)SiO4:H2O +4.0000 H+ = + 1.0000 Pb++ + 1.0000 SiO2 + 1.0000 UO2++ + 3.0000 H2O + log_k 7.2524 + -delta_H 0 # Not possible to calculate enthalpy of reaction Kasolite +# Enthalpy of formation: 0 kcal/mol + +Katoite + Ca3Al2H12O12 +12.0000 H+ = + 2.0000 Al+++ + 3.0000 Ca++ + 12.0000 H2O + log_k 78.9437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Katoite +# Enthalpy of formation: 0 kcal/mol + +Kieserite + MgSO4:H2O = + 1.0000 H2O + 1.0000 Mg++ + 1.0000 SO4-- + log_k -0.2670 + -delta_H 0 # Not possible to calculate enthalpy of reaction Kieserite +# Enthalpy of formation: 0 kcal/mol + +Klockmannite + CuSe = + 1.0000 Cu++ + 1.0000 Se-- + log_k -41.6172 + -delta_H 0 # Not possible to calculate enthalpy of reaction Klockmannite +# Enthalpy of formation: -10 kcal/mol + -analytic -2.3021e+001 -2.1458e-003 -8.5938e+003 4.3900e+000 -1.4593e+002 +# -Range: 0-200 + +Krutaite + CuSe2 +1.0000 H2O = + 0.5000 O2 + 1.0000 Cu++ + 2.0000 H+ + 2.0000 Se-- + log_k -107.6901 + -delta_H 0 # Not possible to calculate enthalpy of reaction Krutaite +# Enthalpy of formation: -11.5 kcal/mol + -analytic -3.7735e+001 -8.7548e-004 -2.6352e+004 7.5528e+000 -4.4749e+002 +# -Range: 0-200 + +Kyanite + Al2SiO5 +6.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 3.0000 H2O + log_k 15.6740 + -delta_H -230.919 kJ/mol # Calculated enthalpy of reaction Kyanite +# Enthalpy of formation: -616.897 kcal/mol + -analytic -7.3335e+001 -3.2853e-002 1.2166e+004 2.3412e+001 1.8986e+002 +# -Range: 0-300 + +La + La +3.0000 H+ +0.7500 O2 = + 1.0000 La+++ + 1.5000 H2O + log_k 184.7155 + -delta_H -1129.26 kJ/mol # Calculated enthalpy of reaction La +# Enthalpy of formation: 0 kJ/mol + -analytic -5.9508e+001 -2.7578e-002 5.9327e+004 2.1589e+001 9.2577e+002 +# -Range: 0-300 + +La(OH)3 + La(OH)3 +3.0000 H+ = + 1.0000 La+++ + 3.0000 H2O + log_k 20.2852 + -delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3 +# Enthalpy of formation: 0 kcal/mol + +La(OH)3(am) + La(OH)3 +3.0000 H+ = + 1.0000 La+++ + 3.0000 H2O + log_k 23.4852 + -delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +La2(CO3)3:8H2O + La2(CO3)3:8H2O +3.0000 H+ = + 2.0000 La+++ + 3.0000 HCO3- + 8.0000 H2O + log_k -4.3136 + -delta_H 0 # Not possible to calculate enthalpy of reaction La2(CO3)3:8H2O +# Enthalpy of formation: 0 kcal/mol + +La2O3 + La2O3 +6.0000 H+ = + 2.0000 La+++ + 3.0000 H2O + log_k 66.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction La2O3 +# Enthalpy of formation: 0 kcal/mol + +LaCl3 + LaCl3 = + 1.0000 La+++ + 3.0000 Cl- + log_k 14.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3 +# Enthalpy of formation: 0 kcal/mol + +LaCl3:7H2O + LaCl3:7H2O = + 1.0000 La+++ + 3.0000 Cl- + 7.0000 H2O + log_k 4.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3:7H2O +# Enthalpy of formation: 0 kcal/mol + +LaF3:.5H2O + LaF3:.5H2O = + 0.5000 H2O + 1.0000 La+++ + 3.0000 F- + log_k -18.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction LaF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +LaPO4:10H2O + LaPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 La+++ + 10.0000 H2O + log_k -12.3782 + -delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Lammerite + Cu3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Cu++ + log_k 1.5542 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lammerite +# Enthalpy of formation: 0 kcal/mol +Lanarkite + Pb2(SO4)O +2.0000 H+ = + 1.0000 H2O + 1.0000 SO4-- + 2.0000 Pb++ + log_k -0.4692 + -delta_H -22.014 kJ/mol # Calculated enthalpy of reaction Lanarkite +# Enthalpy of formation: -1171.59 kJ/mol + -analytic 5.1071e+000 -1.6655e-002 0.0000e+000 0.0000e+000 -5.5660e+004 +# -Range: 0-200 + +Lansfordite + MgCO3:5H2O +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Mg++ + 5.0000 H2O + log_k 4.8409 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lansfordite +# Enthalpy of formation: 0 kcal/mol + +Larnite + Ca2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Ca++ + 2.0000 H2O + log_k 38.4665 + -delta_H -227.061 kJ/mol # Calculated enthalpy of reaction Larnite +# Enthalpy of formation: -551.74 kcal/mol + -analytic 2.6900e+001 -2.1833e-003 1.0900e+004 -9.5257e+000 -7.2537e+004 +# -Range: 0-300 + +Laumontite + CaAl2Si4O12:4H2O +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 4.0000 SiO2 + 8.0000 H2O + log_k 13.6667 + -delta_H -184.657 kJ/mol # Calculated enthalpy of reaction Laumontite +# Enthalpy of formation: -1728.66 kcal/mol + -analytic 1.1904e+000 8.1763e-003 1.9005e+004 -1.4561e+001 -1.5851e+006 +# -Range: 0-300 + +Laurite + RuS2 = + 1.0000 Ru++ + 1.0000 S2-- + log_k -73.2649 + -delta_H 0 # Not possible to calculate enthalpy of reaction Laurite +# Enthalpy of formation: -199.586 kJ/mol + +Lawrencite + FeCl2 = + 1.0000 Fe++ + 2.0000 Cl- + log_k 9.0945 + -delta_H -84.7665 kJ/mol # Calculated enthalpy of reaction Lawrencite +# Enthalpy of formation: -341.65 kJ/mol + -analytic -2.2798e+002 -8.1819e-002 9.2620e+003 9.3097e+001 1.4459e+002 +# -Range: 0-300 + +Lawsonite + CaAl2Si2O7(OH)2:H2O +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 2.0000 SiO2 + 6.0000 H2O + log_k 22.2132 + -delta_H -244.806 kJ/mol # Calculated enthalpy of reaction Lawsonite +# Enthalpy of formation: -1158.1 kcal/mol + -analytic 1.3995e+001 -1.7668e-002 1.0119e+004 -8.3100e+000 1.5789e+002 +# -Range: 0-300 + +Leonite + K2Mg(SO4)2:4H2O = + 1.0000 Mg++ + 2.0000 K+ + 2.0000 SO4-- + 4.0000 H2O + log_k -4.1123 + -delta_H 0 # Not possible to calculate enthalpy of reaction Leonite +# Enthalpy of formation: 0 kcal/mol + +Li + Li +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Li+ + log_k 72.7622 + -delta_H -418.339 kJ/mol # Calculated enthalpy of reaction Li +# Enthalpy of formation: 0 kJ/mol + -analytic -1.0227e+002 -1.8118e-002 2.6262e+004 3.8056e+001 -1.6166e+005 +# -Range: 0-300 + +Li2Se + Li2Se +1.5000 O2 = + 1.0000 SeO3-- + 2.0000 Li+ + log_k 102.8341 + -delta_H -646.236 kJ/mol # Calculated enthalpy of reaction Li2Se +# Enthalpy of formation: -96 kcal/mol + -analytic 1.1933e+002 -6.9663e-003 2.7509e+004 -4.3124e+001 4.6710e+002 +# -Range: 0-200 + +Li2UO4 + Li2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 Li+ + log_k 27.8421 + -delta_H -179.384 kJ/mol # Calculated enthalpy of reaction Li2UO4 +# Enthalpy of formation: -1968.2 kJ/mol + -analytic -1.4470e+002 -1.2024e-002 1.4899e+004 5.0984e+001 2.5306e+002 +# -Range: 0-200 + +LiUO2AsO4 + LiUO2AsO4 +2.0000 H+ = + 1.0000 H2AsO4- + 1.0000 Li+ + 1.0000 UO2++ + log_k -0.7862 + -delta_H 0 # Not possible to calculate enthalpy of reaction LiUO2AsO4 +# Enthalpy of formation: 0 kcal/mol + +Lime + CaO +2.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + log_k 32.5761 + -delta_H -193.832 kJ/mol # Calculated enthalpy of reaction Lime +# Enthalpy of formation: -151.79 kcal/mol + -analytic -7.2686e+001 -1.7654e-002 1.2199e+004 2.8128e+001 1.9037e+002 +# -Range: 0-300 + +Linnaeite + Co3S4 +4.0000 H+ = + 1.0000 Co++ + 2.0000 Co+++ + 4.0000 HS- + log_k -106.9017 + -delta_H 420.534 kJ/mol # Calculated enthalpy of reaction Linnaeite +# Enthalpy of formation: -85.81 kcal/mol + -analytic -6.0034e+002 -2.0179e-001 -9.2145e+003 2.3618e+002 -1.4361e+002 +# -Range: 0-300 + +Litharge + PbO +2.0000 H+ = + 1.0000 H2O + 1.0000 Pb++ + log_k 12.6388 + -delta_H -65.9118 kJ/mol # Calculated enthalpy of reaction Litharge +# Enthalpy of formation: -219.006 kJ/mol + -analytic -1.8683e+001 -2.0211e-003 4.1876e+003 7.2239e+000 7.1118e+001 +# -Range: 0-200 + +Lopezite + K2Cr2O7 +1.0000 H2O = + 2.0000 CrO4-- + 2.0000 H+ + 2.0000 K+ + log_k -17.4366 + -delta_H 81.9227 kJ/mol # Calculated enthalpy of reaction Lopezite +# Enthalpy of formation: -493.003 kcal/mol + -analytic 7.8359e+001 -2.2908e-002 -9.3812e+003 -2.3245e+001 -1.5933e+002 +# -Range: 0-200 + +Lu + Lu +3.0000 H+ +0.7500 O2 = + 1.0000 Lu+++ + 1.5000 H2O + log_k 181.3437 + -delta_H -1122.15 kJ/mol # Calculated enthalpy of reaction Lu +# Enthalpy of formation: 0 kJ/mol + -analytic -6.8950e+001 -2.8643e-002 5.9209e+004 2.4332e+001 9.2392e+002 +# -Range: 0-300 + +Lu(OH)3 + Lu(OH)3 +3.0000 H+ = + 1.0000 Lu+++ + 3.0000 H2O + log_k 14.4852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Lu(OH)3(am) + Lu(OH)3 +3.0000 H+ = + 1.0000 Lu+++ + 3.0000 H2O + log_k 18.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Lu2(CO3)3 + Lu2(CO3)3 +3.0000 H+ = + 2.0000 Lu+++ + 3.0000 HCO3- + log_k -2.0136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Lu2O3 + Lu2O3 +6.0000 H+ = + 2.0000 Lu+++ + 3.0000 H2O + log_k 45.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu2O3 +# Enthalpy of formation: 0 kcal/mol + +LuF3:.5H2O + LuF3:.5H2O = + 0.5000 H2O + 1.0000 Lu+++ + 3.0000 F- + log_k -15.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction LuF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +LuPO4:10H2O + LuPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Lu+++ + 10.0000 H2O + log_k -11.6782 + -delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Magnesiochromite + MgCr2O4 +8.0000 H+ = + 1.0000 Mg++ + 2.0000 Cr+++ + 4.0000 H2O + log_k 21.6927 + -delta_H -302.689 kJ/mol # Calculated enthalpy of reaction Magnesiochromite +# Enthalpy of formation: -1783.6 kJ/mol + -analytic -1.7376e+002 -8.7429e-003 2.1600e+004 5.0762e+001 3.6685e+002 +# -Range: 0-200 + +Magnesite + MgCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Mg++ + log_k 2.2936 + -delta_H -44.4968 kJ/mol # Calculated enthalpy of reaction Magnesite +# Enthalpy of formation: -265.63 kcal/mol + -analytic -1.6665e+002 -4.9469e-002 6.4344e+003 6.5506e+001 1.0045e+002 +# -Range: 0-300 + +Magnetite + Fe3O4 +8.0000 H+ = + 1.0000 Fe++ + 2.0000 Fe+++ + 4.0000 H2O + log_k 10.4724 + -delta_H -216.597 kJ/mol # Calculated enthalpy of reaction Magnetite +# Enthalpy of formation: -267.25 kcal/mol + -analytic -3.0510e+002 -7.9919e-002 1.8709e+004 1.1178e+002 2.9203e+002 +# -Range: 0-300 + +Malachite + Cu2CO3(OH)2 +3.0000 H+ = + 1.0000 HCO3- + 2.0000 Cu++ + 2.0000 H2O + log_k 5.9399 + -delta_H -76.2827 kJ/mol # Calculated enthalpy of reaction Malachite +# Enthalpy of formation: -251.9 kcal/mol + -analytic -2.7189e+002 -6.9454e-002 1.1451e+004 1.0511e+002 1.7877e+002 +# -Range: 0-300 + +Manganite + MnO(OH) +3.0000 H+ = + 1.0000 Mn+++ + 2.0000 H2O + log_k -0.1646 + -delta_H 0 # Not possible to calculate enthalpy of reaction Manganite +# Enthalpy of formation: 0 kcal/mol + +Manganosite + MnO +2.0000 H+ = + 1.0000 H2O + 1.0000 Mn++ + log_k 17.9240 + -delta_H -121.215 kJ/mol # Calculated enthalpy of reaction Manganosite +# Enthalpy of formation: -92.07 kcal/mol + -analytic -8.4114e+001 -1.8490e-002 8.7792e+003 3.1561e+001 1.3702e+002 +# -Range: 0-300 + +Margarite + CaAl4Si2O10(OH)2 +14.0000 H+ = + 1.0000 Ca++ + 2.0000 SiO2 + 4.0000 Al+++ + 8.0000 H2O + log_k 41.0658 + -delta_H -522.192 kJ/mol # Calculated enthalpy of reaction Margarite +# Enthalpy of formation: -1485.8 kcal/mol + -analytic -2.3138e+002 -8.2788e-002 3.0154e+004 7.9148e+001 4.7060e+002 +# -Range: 0-300 + +Massicot + PbO +2.0000 H+ = + 1.0000 H2O + 1.0000 Pb++ + log_k 12.8210 + -delta_H -67.6078 kJ/mol # Calculated enthalpy of reaction Massicot +# Enthalpy of formation: -217.31 kJ/mol + -analytic -1.8738e+001 -2.0125e-003 4.2739e+003 7.2018e+000 7.2584e+001 +# -Range: 0-200 + +Matlockite + PbFCl = + 1.0000 Cl- + 1.0000 F- + 1.0000 Pb++ + log_k -9.4300 + -delta_H 0 # Not possible to calculate enthalpy of reaction Matlockite +# Enthalpy of formation: 0 kcal/mol + +Maximum_Microcline + KAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 H2O + 3.0000 SiO2 + log_k -0.2753 + -delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction Maximum_Microcline +# Enthalpy of formation: -949.188 kcal/mol + -analytic -9.4387e+000 1.3561e-002 1.2656e+004 -7.4925e+000 -1.6795e+006 +# -Range: 0-300 + +Mayenite + Ca12Al14O33 +66.0000 H+ = + 12.0000 Ca++ + 14.0000 Al+++ + 33.0000 H2O + log_k 494.2199 + -delta_H -4056.77 kJ/mol # Calculated enthalpy of reaction Mayenite +# Enthalpy of formation: -4644 kcal/mol + -analytic -1.4778e+003 -2.9898e-001 2.4918e+005 4.9518e+002 4.2319e+003 +# -Range: 0-200 + +Melanterite + FeSO4:7H2O = + 1.0000 Fe++ + 1.0000 SO4-- + 7.0000 H2O + log_k -2.3490 + -delta_H 11.7509 kJ/mol # Calculated enthalpy of reaction Melanterite +# Enthalpy of formation: -3014.48 kJ/mol + -analytic -2.6230e+002 -7.2469e-002 6.5854e+003 1.0484e+002 1.0284e+002 +# -Range: 0-300 + +Mercallite + KHSO4 = + 1.0000 H+ + 1.0000 K+ + 1.0000 SO4-- + log_k -1.4389 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mercallite +# Enthalpy of formation: 0 kcal/mol + +Merwinite + MgCa3(SiO4)2 +8.0000 H+ = + 1.0000 Mg++ + 2.0000 SiO2 + 3.0000 Ca++ + 4.0000 H2O + log_k 68.5140 + -delta_H -430.069 kJ/mol # Calculated enthalpy of reaction Merwinite +# Enthalpy of formation: -1090.8 kcal/mol + -analytic -2.2524e+002 -4.2525e-002 3.5619e+004 7.9984e+001 -9.8259e+005 +# -Range: 0-300 + +Mesolite + Na.676Ca.657Al1.99Si3.01O10:2.647H2O +7.9600 H+ = + 0.6570 Ca++ + 0.6760 Na+ + 1.9900 Al+++ + 3.0100 SiO2 + 6.6270 H2O + log_k 13.6191 + -delta_H -179.744 kJ/mol # Calculated enthalpy of reaction Mesolite +# Enthalpy of formation: -5947.05 kJ/mol + -analytic 7.1993e+000 5.9356e-003 1.4717e+004 -1.3627e+001 -9.8863e+005 +# -Range: 0-300 + +Metacinnabar + HgS +1.0000 H+ = + 1.0000 HS- + 1.0000 Hg++ + log_k -38.5979 + -delta_H 203.426 kJ/mol # Calculated enthalpy of reaction Metacinnabar +# Enthalpy of formation: -11.8 kcal/mol + -analytic -1.5399e+002 -4.6740e-002 -6.7875e+003 6.1456e+001 -1.0587e+002 +# -Range: 0-300 + +Mg + Mg +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Mg++ + log_k 122.5365 + -delta_H -745.731 kJ/mol # Calculated enthalpy of reaction Mg +# Enthalpy of formation: 0 kJ/mol + -analytic -6.5988e+001 -1.9356e-002 4.0318e+004 2.3862e+001 6.2914e+002 +# -Range: 0-300 + +Mg1.25SO4(OH)0.5:0.5H2O + Mg1.25SO4(OH)0.5:0.5H2O +0.5000 H+ = + 1.0000 H2O + 1.0000 SO4-- + 1.2500 Mg++ + log_k 5.2600 + -delta_H -97.1054 kJ/mol # Calculated enthalpy of reaction Mg1.25SO4(OH)0.5:0.5H2O +# Enthalpy of formation: -401.717 kcal/mol + -analytic -2.6791e+002 -8.7078e-002 1.1090e+004 1.0583e+002 1.7312e+002 +# -Range: 0-300 + +Mg1.5SO4(OH) + Mg1.5SO4(OH) +1.0000 H+ = + 1.0000 H2O + 1.0000 SO4-- + 1.5000 Mg++ + log_k 9.2551 + -delta_H -125.832 kJ/mol # Calculated enthalpy of reaction Mg1.5SO4(OH) +# Enthalpy of formation: -422.693 kcal/mol + -analytic -2.8698e+002 -9.1970e-002 1.3088e+004 1.1304e+002 2.0432e+002 +# -Range: 0-300 + +Mg2V2O7 + Mg2V2O7 +1.0000 H2O = + 2.0000 H+ + 2.0000 Mg++ + 2.0000 VO4--- + log_k -30.9025 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mg2V2O7 +# Enthalpy of formation: -2836.23 kJ/mol + +MgBr2 + MgBr2 = + 1.0000 Mg++ + 2.0000 Br- + log_k 28.5302 + -delta_H -190.15 kJ/mol # Calculated enthalpy of reaction MgBr2 +# Enthalpy of formation: -124 kcal/mol + -analytic -2.1245e+002 -7.6168e-002 1.4466e+004 8.6940e+001 2.2579e+002 +# -Range: 0-300 + +MgBr2:6H2O + MgBr2:6H2O = + 1.0000 Mg++ + 2.0000 Br- + 6.0000 H2O + log_k 5.1656 + -delta_H -14.2682 kJ/mol # Calculated enthalpy of reaction MgBr2:6H2O +# Enthalpy of formation: -2409.73 kJ/mol + -analytic -1.3559e+002 -1.6479e-002 5.8571e+003 5.0924e+001 9.9508e+001 +# -Range: 0-200 + +MgCl2:2H2O + MgCl2:2H2O = + 1.0000 Mg++ + 2.0000 Cl- + 2.0000 H2O + log_k 12.7763 + -delta_H -92.0895 kJ/mol # Calculated enthalpy of reaction MgCl2:2H2O +# Enthalpy of formation: -1279.71 kJ/mol + -analytic -2.5409e+002 -8.1413e-002 1.0941e+004 1.0281e+002 1.7080e+002 +# -Range: 0-300 + +MgCl2:4H2O + MgCl2:4H2O = + 1.0000 Mg++ + 2.0000 Cl- + 4.0000 H2O + log_k 7.3581 + -delta_H -44.4602 kJ/mol # Calculated enthalpy of reaction MgCl2:4H2O +# Enthalpy of formation: -1899.01 kJ/mol + -analytic -2.7604e+002 -8.1648e-002 9.5501e+003 1.1140e+002 1.4910e+002 +# -Range: 0-300 + +MgCl2:H2O + MgCl2:H2O = + 1.0000 H2O + 1.0000 Mg++ + 2.0000 Cl- + log_k 16.1187 + -delta_H -119.326 kJ/mol # Calculated enthalpy of reaction MgCl2:H2O +# Enthalpy of formation: -966.631 kJ/mol + -analytic -2.4414e+002 -8.1310e-002 1.1862e+004 9.8878e+001 1.8516e+002 +# -Range: 0-300 + +MgOHCl + MgOHCl +1.0000 H+ = + 1.0000 Cl- + 1.0000 H2O + 1.0000 Mg++ + log_k 15.9138 + -delta_H -118.897 kJ/mol # Calculated enthalpy of reaction MgOHCl +# Enthalpy of formation: -191.2 kcal/mol + -analytic -1.6614e+002 -4.9715e-002 1.0311e+004 6.5578e+001 1.6093e+002 +# -Range: 0-300 + +MgSO4 + MgSO4 = + 1.0000 Mg++ + 1.0000 SO4-- + log_k 4.8781 + -delta_H -90.6421 kJ/mol # Calculated enthalpy of reaction MgSO4 +# Enthalpy of formation: -1284.92 kJ/mol + -analytic -2.2439e+002 -7.9688e-002 9.3058e+003 8.9622e+001 1.4527e+002 +# -Range: 0-300 + +MgSeO3 + MgSeO3 = + 1.0000 Mg++ + 1.0000 SeO3-- + log_k 1.7191 + -delta_H -74.9647 kJ/mol # Calculated enthalpy of reaction MgSeO3 +# Enthalpy of formation: -215.15 kcal/mol + -analytic -2.2593e+002 -8.1045e-002 8.4609e+003 9.0278e+001 1.3209e+002 +# -Range: 0-300 + +MgSeO3:6H2O + MgSeO3:6H2O = + 1.0000 Mg++ + 1.0000 SeO3-- + 6.0000 H2O + log_k -3.4222 + -delta_H 11.7236 kJ/mol # Calculated enthalpy of reaction MgSeO3:6H2O +# Enthalpy of formation: -645.771 kcal/mol + -analytic -1.2807e+002 -1.5418e-002 4.0565e+003 4.6728e+001 6.8929e+001 +# -Range: 0-200 + +MgUO4 + MgUO4 +4.0000 H+ = + 1.0000 Mg++ + 1.0000 UO2++ + 2.0000 H2O + log_k 23.0023 + -delta_H -199.336 kJ/mol # Calculated enthalpy of reaction MgUO4 +# Enthalpy of formation: -1857.3 kJ/mol + -analytic -9.9954e+001 -2.0142e-002 1.3078e+004 3.4386e+001 2.0410e+002 +# -Range: 0-300 + +MgV2O6 + MgV2O6 +2.0000 H2O = + 1.0000 Mg++ + 2.0000 VO4--- + 4.0000 H+ + log_k -45.8458 + -delta_H 0 # Not possible to calculate enthalpy of reaction MgV2O6 +# Enthalpy of formation: -2201.88 kJ/mol + +Millerite + NiS +1.0000 H+ = + 1.0000 HS- + 1.0000 Ni++ + log_k -8.0345 + -delta_H 12.089 kJ/mol # Calculated enthalpy of reaction Millerite +# Enthalpy of formation: -82.171 kJ/mol + -analytic -1.4848e+002 -4.8834e-002 2.6981e+003 5.8976e+001 4.2145e+001 +# -Range: 0-300 + +Minium + Pb3O4 +8.0000 H+ = + 1.0000 Pb++++ + 2.0000 Pb++ + 4.0000 H2O + log_k 16.2585 + -delta_H 0 # Not possible to calculate enthalpy of reaction Minium +# Enthalpy of formation: -718.493 kJ/mol + +Minnesotaite + Fe3Si4O10(OH)2 +6.0000 H+ = + 3.0000 Fe++ + 4.0000 H2O + 4.0000 SiO2 + log_k 13.9805 + -delta_H -105.211 kJ/mol # Calculated enthalpy of reaction Minnesotaite +# Enthalpy of formation: -1153.37 kcal/mol + -analytic -1.8812e+001 1.7261e-002 1.9804e+004 -6.4410e+000 -2.0433e+006 +# -Range: 0-300 + +Mirabilite + Na2SO4:10H2O = + 1.0000 SO4-- + 2.0000 Na+ + 10.0000 H2O + log_k -1.1398 + -delta_H 79.4128 kJ/mol # Calculated enthalpy of reaction Mirabilite +# Enthalpy of formation: -4328 kJ/mol + -analytic -2.1877e+002 -3.6692e-003 5.9214e+003 8.0361e+001 1.0063e+002 +# -Range: 0-200 + +Misenite + K8H6(SO4)7 = + 6.0000 H+ + 7.0000 SO4-- + 8.0000 K+ + log_k -11.0757 + -delta_H 0 # Not possible to calculate enthalpy of reaction Misenite +# Enthalpy of formation: 0 kcal/mol + +Mn + Mn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Mn++ + log_k 82.9505 + -delta_H -500.369 kJ/mol # Calculated enthalpy of reaction Mn +# Enthalpy of formation: 0 kJ/mol + -analytic -6.5558e+001 -2.0429e-002 2.7571e+004 2.5098e+001 4.3024e+002 +# -Range: 0-300 + +Mn(OH)2(am) + Mn(OH)2 +2.0000 H+ = + 1.0000 Mn++ + 2.0000 H2O + log_k 15.3102 + -delta_H -97.1779 kJ/mol # Calculated enthalpy of reaction Mn(OH)2(am) +# Enthalpy of formation: -695.096 kJ/mol + -analytic -7.8518e+001 -7.5357e-003 8.0198e+003 2.7955e+001 1.3621e+002 +# -Range: 0-200 + +Mn(OH)3 + Mn(OH)3 +3.0000 H+ = + 1.0000 Mn+++ + 3.0000 H2O + log_k 6.3412 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Mn3(PO4)2 + Mn3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Mn++ + log_k 0.8167 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn3(PO4)2 +# Enthalpy of formation: 0 kcal/mol + +MnCl2:2H2O + MnCl2:2H2O = + 1.0000 Mn++ + 2.0000 Cl- + 2.0000 H2O + log_k 4.0067 + -delta_H -34.4222 kJ/mol # Calculated enthalpy of reaction MnCl2:2H2O +# Enthalpy of formation: -1092.01 kJ/mol + -analytic -6.2823e+001 -2.3959e-002 2.9931e+003 2.5834e+001 5.0850e+001 +# -Range: 0-200 + +MnCl2:4H2O + MnCl2:4H2O = + 1.0000 Mn++ + 2.0000 Cl- + 4.0000 H2O + log_k 2.7563 + -delta_H -10.7019 kJ/mol # Calculated enthalpy of reaction MnCl2:4H2O +# Enthalpy of formation: -1687.41 kJ/mol + -analytic -1.1049e+002 -2.3376e-002 4.0458e+003 4.3097e+001 6.8742e+001 +# -Range: 0-200 + +MnCl2:H2O + MnCl2:H2O = + 1.0000 H2O + 1.0000 Mn++ + 2.0000 Cl- + log_k 5.5517 + -delta_H -50.8019 kJ/mol # Calculated enthalpy of reaction MnCl2:H2O +# Enthalpy of formation: -789.793 kJ/mol + -analytic -4.5051e+001 -2.5923e-002 2.8739e+003 1.9674e+001 4.8818e+001 +# -Range: 0-200 + +MnHPO4 + MnHPO4 = + 1.0000 HPO4-- + 1.0000 Mn++ + log_k -12.9470 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4 +# Enthalpy of formation: 0 kcal/mol + +MnO2(gamma) + MnO2 = + 0.5000 Mn++ + 0.5000 MnO4-- + log_k -16.1261 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnO2(gamma) +# Enthalpy of formation: 0 kcal/mol + +MnSO4 + MnSO4 = + 1.0000 Mn++ + 1.0000 SO4-- + log_k 2.6561 + -delta_H -64.8718 kJ/mol # Calculated enthalpy of reaction MnSO4 +# Enthalpy of formation: -1065.33 kJ/mol + -analytic -2.3088e+002 -8.2694e-002 8.1653e+003 9.3256e+001 1.2748e+002 +# -Range: 0-300 + +MnSe + MnSe = + 1.0000 Mn++ + 1.0000 Se-- + log_k -10.6848 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnSe +# Enthalpy of formation: -37 kcal/mol + -analytic -5.9960e+001 -1.5963e-002 1.2813e+003 2.0095e+001 2.0010e+001 +# -Range: 0-300 + +MnSeO3 + MnSeO3 = + 1.0000 Mn++ + 1.0000 SeO3-- + log_k -7.2700 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO3 +# Enthalpy of formation: 0 kcal/mol + +MnSeO3:2H2O + MnSeO3:2H2O = + 1.0000 Mn++ + 1.0000 SeO3-- + 2.0000 H2O + log_k -6.3219 + -delta_H 14.0792 kJ/mol # Calculated enthalpy of reaction MnSeO3:2H2O +# Enthalpy of formation: -314.423 kcal/mol + -analytic -4.3625e+001 -2.0426e-002 -2.5368e+002 1.7876e+001 -4.2927e+000 +# -Range: 0-200 + +MnV2O6 + MnV2O6 +2.0000 H2O = + 1.0000 Mn++ + 2.0000 VO4--- + 4.0000 H+ + log_k -52.0751 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnV2O6 +# Enthalpy of formation: -447.9 kcal/mol + +Mo + Mo +1.5000 O2 +1.0000 H2O = + 1.0000 MoO4-- + 2.0000 H+ + log_k 109.3230 + -delta_H -693.845 kJ/mol # Calculated enthalpy of reaction Mo +# Enthalpy of formation: 0 kJ/mol + -analytic -2.0021e+002 -8.3006e-002 4.1629e+004 8.0219e+001 -3.4570e+005 +# -Range: 0-300 + +MoSe2 + MoSe2 +3.0000 H2O +0.5000 O2 = + 1.0000 MoO4-- + 2.0000 Se-- + 6.0000 H+ + log_k -55.1079 + -delta_H 0 # Not possible to calculate enthalpy of reaction MoSe2 +# Enthalpy of formation: -47 kcal/mol + -analytic 1.3882e+002 -1.8590e-003 -1.7231e+004 -5.4797e+001 -2.9265e+002 +# -Range: 0-200 + +Modderite + CoAs +3.0000 H+ = + 1.0000 AsH3 + 1.0000 Co+++ + log_k -49.5512 + -delta_H 189.016 kJ/mol # Calculated enthalpy of reaction Modderite +# Enthalpy of formation: -12.208 kcal/mol + +Molysite + FeCl3 = + 1.0000 Fe+++ + 3.0000 Cl- + log_k 13.5517 + -delta_H -151.579 kJ/mol # Calculated enthalpy of reaction Molysite +# Enthalpy of formation: -399.24 kJ/mol + -analytic -3.1810e+002 -1.2357e-001 1.3860e+004 1.3010e+002 2.1637e+002 +# -Range: 0-300 + +Monohydrocalcite + CaCO3:H2O +1.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + 1.0000 HCO3- + log_k 2.6824 + -delta_H -20.5648 kJ/mol # Calculated enthalpy of reaction Monohydrocalcite +# Enthalpy of formation: -1498.29 kJ/mol + -analytic -7.2614e+001 -1.7217e-002 3.1850e+003 2.8185e+001 5.4111e+001 +# -Range: 0-200 + +Monteponite + CdO +2.0000 H+ = + 1.0000 Cd++ + 1.0000 H2O + log_k 15.0972 + -delta_H -103.386 kJ/mol # Calculated enthalpy of reaction Monteponite +# Enthalpy of formation: -258.35 kJ/mol + -analytic -5.0057e+001 -6.3629e-003 7.0898e+003 1.7486e+001 1.2041e+002 +# -Range: 0-200 + +Monticellite + CaMgSiO4 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 1.0000 SiO2 + 2.0000 H2O + log_k 29.5852 + -delta_H -195.711 kJ/mol # Calculated enthalpy of reaction Monticellite +# Enthalpy of formation: -540.8 kcal/mol + -analytic 1.5730e+001 -3.5567e-003 9.0789e+003 -6.3007e+000 1.4166e+002 +# -Range: 0-300 + +Montmor-Ca + Ca.165Mg.33Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.1650 Ca++ + 0.3300 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 + log_k 2.4952 + -delta_H -100.154 kJ/mol # Calculated enthalpy of reaction Montmor-Ca +# Enthalpy of formation: -1361.5 kcal/mol + -analytic 6.0725e+000 1.0644e-002 1.6024e+004 -1.6334e+001 -1.7982e+006 +# -Range: 0-300 + +Montmor-Cs + Cs.33Mg.33Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.3300 Cs+ + 0.3300 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 + log_k 1.9913 + -delta_H -87.2259 kJ/mol # Calculated enthalpy of reaction Montmor-Cs +# Enthalpy of formation: -1363.52 kcal/mol + -analytic 9.9136e+000 1.2496e-002 1.5650e+004 -1.7601e+001 -1.8434e+006 +# -Range: 0-300 + +Montmor-K + K.33Mg.33Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.3300 K+ + 0.3300 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 + log_k 2.1423 + -delta_H -88.184 kJ/mol # Calculated enthalpy of reaction Montmor-K +# Enthalpy of formation: -1362.83 kcal/mol + -analytic 8.4757e+000 1.1219e-002 1.5654e+004 -1.6833e+001 -1.8386e+006 +# -Range: 0-300 + +Montmor-Mg + Mg.495Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.4950 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 + log_k 2.3879 + -delta_H -102.608 kJ/mol # Calculated enthalpy of reaction Montmor-Mg +# Enthalpy of formation: -1357.87 kcal/mol + -analytic -6.8505e+000 9.0710e-003 1.6817e+004 -1.1887e+001 -1.8323e+006 +# -Range: 0-300 + +Montmor-Na + Na.33Mg.33Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.3300 Mg++ + 0.3300 Na+ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 + log_k 2.4844 + -delta_H -93.2165 kJ/mol # Calculated enthalpy of reaction Montmor-Na +# Enthalpy of formation: -1360.69 kcal/mol + -analytic 1.9601e+000 1.1342e-002 1.6051e+004 -1.4718e+001 -1.8160e+006 +# -Range: 0-300 + +Montroydite + HgO +2.0000 H+ = + 1.0000 H2O + 1.0000 Hg++ + log_k 2.4486 + -delta_H -24.885 kJ/mol # Calculated enthalpy of reaction Montroydite +# Enthalpy of formation: -90.79 kJ/mol + -analytic -8.7302e+001 -1.7618e-002 4.0086e+003 3.2957e+001 6.2576e+001 +# -Range: 0-300 + +Mordenite + Ca.2895Na.361Al.94Si5.06O12:3.468H2O +3.7600 H+ = + 0.2895 Ca++ + 0.3610 Na+ + 0.9400 Al+++ + 5.0600 SiO2 + 5.3480 H2O + log_k -5.1969 + -delta_H 16.7517 kJ/mol # Calculated enthalpy of reaction Mordenite +# Enthalpy of formation: -6736.64 kJ/mol + -analytic -5.4675e+001 3.2513e-002 2.3412e+004 -1.0419e+000 -3.2292e+006 +# -Range: 0-300 + +Mordenite-dehy + Ca.2895Na.361Al.94Si5.06O12 +3.7600 H+ = + 0.2895 Ca++ + 0.3610 Na+ + 0.9400 Al+++ + 1.8800 H2O + 5.0600 SiO2 + log_k 9.9318 + -delta_H -86.159 kJ/mol # Calculated enthalpy of reaction Mordenite-dehy +# Enthalpy of formation: -5642.44 kJ/mol + -analytic -5.0841e+001 2.5405e-002 2.7621e+004 -1.6331e+000 -3.1618e+006 +# -Range: 0-300 + +Morenosite + NiSO4:7H2O = + 1.0000 Ni++ + 1.0000 SO4-- + 7.0000 H2O + log_k -2.0140 + -delta_H 12.0185 kJ/mol # Calculated enthalpy of reaction Morenosite +# Enthalpy of formation: -2976.46 kJ/mol + -analytic -2.6654e+002 -7.2132e-002 6.7983e+003 1.0636e+002 1.0616e+002 +# -Range: 0-300 + +Muscovite + KAl3Si3O10(OH)2 +10.0000 H+ = + 1.0000 K+ + 3.0000 Al+++ + 3.0000 SiO2 + 6.0000 H2O + log_k 13.5858 + -delta_H -243.224 kJ/mol # Calculated enthalpy of reaction Muscovite +# Enthalpy of formation: -1427.41 kcal/mol + -analytic 3.3085e+001 -1.2425e-002 1.2477e+004 -2.0865e+001 -5.4692e+005 +# -Range: 0-300 + +NH4HSe + NH4HSe = + 1.0000 NH3 + 1.0000 Se-- + 2.0000 H+ + log_k -22.0531 + -delta_H 0 # Not possible to calculate enthalpy of reaction NH4HSe +# Enthalpy of formation: -133.041 kJ/mol + -analytic -8.8685e+000 6.7342e-003 -5.3028e+003 1.0468e+000 -9.0046e+001 +# -Range: 0-200 +Na + Na +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Na+ + log_k 67.3804 + -delta_H -380.185 kJ/mol # Calculated enthalpy of reaction Na +# Enthalpy of formation: 0 kJ/mol + -analytic -4.0458e+001 -8.7899e-003 2.1223e+004 1.5927e+001 -1.2715e+004 +# -Range: 0-300 + +Na2CO3 + Na2CO3 +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Na+ + log_k 11.1822 + -delta_H -39.8526 kJ/mol # Calculated enthalpy of reaction Na2CO3 +# Enthalpy of formation: -1130.68 kJ/mol + -analytic -1.5495e+002 -4.3374e-002 6.4821e+003 6.3571e+001 1.0119e+002 +# -Range: 0-300 + +Na2CO3:7H2O + Na2CO3:7H2O +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Na+ + 7.0000 H2O + log_k 9.9459 + -delta_H 27.7881 kJ/mol # Calculated enthalpy of reaction Na2CO3:7H2O +# Enthalpy of formation: -3199.19 kJ/mol + -analytic -2.0593e+002 -3.4509e-003 8.1601e+003 7.6594e+001 1.3864e+002 +# -Range: 0-200 + +Na2Cr2O7 + Na2Cr2O7 +1.0000 H2O = + 2.0000 CrO4-- + 2.0000 H+ + 2.0000 Na+ + log_k -10.1597 + -delta_H 21.9702 kJ/mol # Calculated enthalpy of reaction Na2Cr2O7 +# Enthalpy of formation: -473 kcal/mol + -analytic 4.4885e+001 -2.4919e-002 -5.0321e+003 -1.2430e+001 -8.5468e+001 +# -Range: 0-200 + +Na2CrO4 + Na2CrO4 = + 1.0000 CrO4-- + 2.0000 Na+ + log_k 2.9103 + -delta_H -19.5225 kJ/mol # Calculated enthalpy of reaction Na2CrO4 +# Enthalpy of formation: -320.8 kcal/mol + -analytic 5.4985e+000 -9.9008e-003 1.0510e+002 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +Na2O + Na2O +2.0000 H+ = + 1.0000 H2O + 2.0000 Na+ + log_k 67.4269 + -delta_H -351.636 kJ/mol # Calculated enthalpy of reaction Na2O +# Enthalpy of formation: -99.14 kcal/mol + -analytic -6.3585e+001 -8.4695e-003 2.0923e+004 2.5601e+001 3.2651e+002 +# -Range: 0-300 + +Na2Se + Na2Se = + 1.0000 Se-- + 2.0000 Na+ + log_k 11.8352 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se +# Enthalpy of formation: -81.9 kcal/mol + -analytic -6.0070e+000 8.2821e-003 4.5816e+003 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +Na2Se2 + Na2Se2 +1.0000 H2O = + 0.5000 O2 + 2.0000 H+ + 2.0000 Na+ + 2.0000 Se-- + log_k -61.3466 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se2 +# Enthalpy of formation: -92.8 kcal/mol + -analytic -2.7836e+001 7.7035e-003 -1.5040e+004 5.9131e+000 -2.5539e+002 +# -Range: 0-200 + +Na2SiO3 + Na2SiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 SiO2 + 2.0000 Na+ + log_k 22.2418 + -delta_H -82.7093 kJ/mol # Calculated enthalpy of reaction Na2SiO3 +# Enthalpy of formation: -373.19 kcal/mol + -analytic -3.4928e+001 5.6905e-003 1.0284e+004 1.1197e+001 -6.0134e+005 +# -Range: 0-300 + +Na2U2O7 + Na2U2O7 +6.0000 H+ = + 2.0000 Na+ + 2.0000 UO2++ + 3.0000 H2O + log_k 22.5917 + -delta_H -172.314 kJ/mol # Calculated enthalpy of reaction Na2U2O7 +# Enthalpy of formation: -3203.8 kJ/mol + -analytic -8.6640e+001 -1.0903e-002 1.1841e+004 2.9406e+001 1.8479e+002 +# -Range: 0-300 + +Na2UO4(alpha) + Na2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 Na+ + log_k 30.0231 + -delta_H -173.576 kJ/mol # Calculated enthalpy of reaction Na2UO4(alpha) +# Enthalpy of formation: -1897.7 kJ/mol + -analytic -7.9767e+001 -1.0253e-002 1.1963e+004 2.9386e+001 1.8669e+002 +# -Range: 0-300 + +Na3H(SO4)2 + Na3H(SO4)2 = + 1.0000 H+ + 2.0000 SO4-- + 3.0000 Na+ + log_k -0.8906 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na3H(SO4)2 +# Enthalpy of formation: 0 kcal/mol + +Na3UO4 + Na3UO4 +4.0000 H+ = + 1.0000 UO2+ + 2.0000 H2O + 3.0000 Na+ + log_k 56.2574 + -delta_H -293.703 kJ/mol # Calculated enthalpy of reaction Na3UO4 +# Enthalpy of formation: -2024 kJ/mol + -analytic -9.6724e+001 -6.2485e-003 1.9469e+004 3.6180e+001 3.0382e+002 +# -Range: 0-300 + +Na4Ca(SO4)3:2H2O + Na4Ca(SO4)3:2H2O = + 1.0000 Ca++ + 2.0000 H2O + 3.0000 SO4-- + 4.0000 Na+ + log_k -5.8938 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na4Ca(SO4)3:2H2O +# Enthalpy of formation: 0 kcal/mol + +Na4SiO4 + Na4SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 4.0000 Na+ + log_k 70.6449 + -delta_H -327.779 kJ/mol # Calculated enthalpy of reaction Na4SiO4 +# Enthalpy of formation: -497.8 kcal/mol + -analytic -1.1969e+002 -6.5032e-003 2.6469e+004 4.4626e+001 -6.2007e+005 +# -Range: 0-300 + +Na4UO2(CO3)3 + Na4UO2(CO3)3 +3.0000 H+ = + 1.0000 UO2++ + 3.0000 HCO3- + 4.0000 Na+ + log_k 4.0395 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na4UO2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Na6Si2O7 + Na6Si2O7 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 H2O + 6.0000 Na+ + log_k 101.6199 + -delta_H -471.951 kJ/mol # Calculated enthalpy of reaction Na6Si2O7 +# Enthalpy of formation: -856.3 kcal/mol + -analytic -1.0590e+002 4.5576e-003 3.6830e+004 3.8030e+001 -1.0276e+006 +# -Range: 0-300 + +NaBr + NaBr = + 1.0000 Br- + 1.0000 Na+ + log_k 2.9739 + -delta_H -0.741032 kJ/mol # Calculated enthalpy of reaction NaBr +# Enthalpy of formation: -361.062 kJ/mol + -analytic -9.3227e+001 -3.2780e-002 2.2910e+003 3.9713e+001 3.5777e+001 +# -Range: 0-300 + +NaBr:2H2O + NaBr:2H2O = + 1.0000 Br- + 1.0000 Na+ + 2.0000 H2O + log_k 2.1040 + -delta_H 18.4883 kJ/mol # Calculated enthalpy of reaction NaBr:2H2O +# Enthalpy of formation: -951.968 kJ/mol + -analytic -4.1855e+001 -4.6170e-003 8.3883e+002 1.7182e+001 1.4259e+001 +# -Range: 0-200 + +NaFeO2 + NaFeO2 +4.0000 H+ = + 1.0000 Fe+++ + 1.0000 Na+ + 2.0000 H2O + log_k 19.8899 + -delta_H -163.339 kJ/mol # Calculated enthalpy of reaction NaFeO2 +# Enthalpy of formation: -698.218 kJ/mol + -analytic -7.0047e+001 -9.6226e-003 1.0647e+004 2.3071e+001 1.8082e+002 +# -Range: 0-200 + +NaNpO2CO3:3.5H2O + NaNpO2CO3:3.5H2O +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Na+ + 1.0000 NpO2+ + 3.5000 H2O + log_k -1.2342 + -delta_H 27.0979 kJ/mol # Calculated enthalpy of reaction NaNpO2CO3:3.5H2O +# Enthalpy of formation: -2935.76 kJ/mol + -analytic -1.4813e+002 -2.7355e-002 3.6537e+003 5.7701e+001 5.7055e+001 +# -Range: 0-300 + +NaTcO4 + NaTcO4 = + 1.0000 Na+ + 1.0000 TcO4- + log_k 1.5208 + -delta_H 0 # Not possible to calculate enthalpy of reaction NaTcO4 +# Enthalpy of formation: 0 kcal/mol + +NaUO3 + NaUO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 Na+ + 1.0000 UO2+ + log_k 8.3371 + -delta_H -56.365 kJ/mol # Calculated enthalpy of reaction NaUO3 +# Enthalpy of formation: -1494.9 kJ/mol + -analytic -3.6363e+001 7.0505e-004 4.5359e+003 1.1828e+001 7.0790e+001 +# -Range: 0-300 + +Nahcolite + NaHCO3 = + 1.0000 HCO3- + 1.0000 Na+ + log_k -0.1118 + -delta_H 17.0247 kJ/mol # Calculated enthalpy of reaction Nahcolite +# Enthalpy of formation: -226.4 kcal/mol + -analytic -2.2282e+002 -5.9693e-002 5.4887e+003 8.9744e+001 8.5712e+001 +# -Range: 0-300 + +Nantokite + CuCl = + 1.0000 Cl- + 1.0000 Cu+ + log_k -6.7623 + -delta_H 41.9296 kJ/mol # Calculated enthalpy of reaction Nantokite +# Enthalpy of formation: -137.329 kJ/mol + -analytic -2.2442e+001 -1.1201e-002 -1.8709e+003 1.0221e+001 -3.1763e+001 +# -Range: 0-200 + +Natrolite + Na2Al2Si3O10:2H2O +8.0000 H+ = + 2.0000 Al+++ + 2.0000 Na+ + 3.0000 SiO2 + 6.0000 H2O + log_k 18.5204 + -delta_H -186.971 kJ/mol # Calculated enthalpy of reaction Natrolite +# Enthalpy of formation: -5718.56 kJ/mol + -analytic -2.7712e+001 -2.7963e-003 1.6075e+004 1.5332e+000 -9.5765e+005 +# -Range: 0-300 + +Natron + Na2CO3:10H2O +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Na+ + 10.0000 H2O + log_k 9.6102 + -delta_H 50.4781 kJ/mol # Calculated enthalpy of reaction Natron +# Enthalpy of formation: -4079.39 kJ/mol + -analytic -1.9981e+002 -2.9247e-002 5.2937e+003 8.0973e+001 8.2662e+001 +# -Range: 0-300 + +Natrosilite + Na2Si2O5 +2.0000 H+ = + 1.0000 H2O + 2.0000 Na+ + 2.0000 SiO2 + log_k 18.1337 + -delta_H -51.7686 kJ/mol # Calculated enthalpy of reaction Natrosilite +# Enthalpy of formation: -590.36 kcal/mol + -analytic -2.7628e+001 1.6865e-002 1.3302e+004 4.2356e+000 -1.2828e+006 +# -Range: 0-300 + +Naumannite + Ag2Se = + 1.0000 Se-- + 2.0000 Ag+ + log_k -57.4427 + -delta_H 0 # Not possible to calculate enthalpy of reaction Naumannite +# Enthalpy of formation: -37.441 kJ/mol + -analytic -5.3844e+001 -1.0965e-002 -1.4739e+004 1.9842e+001 -2.2998e+002 +# -Range: 0-300 + +Nd + Nd +3.0000 H+ +0.7500 O2 = + 1.0000 Nd+++ + 1.5000 H2O + log_k 182.2233 + -delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Nd +# Enthalpy of formation: 0 kJ/mol + -analytic -2.7390e+002 -5.6545e-002 7.1502e+004 9.7969e+001 -8.2482e+005 +# -Range: 0-300 + +Nd(OH)3 + Nd(OH)3 +3.0000 H+ = + 1.0000 Nd+++ + 3.0000 H2O + log_k 18.0852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Nd(OH)3(am) + Nd(OH)3 +3.0000 H+ = + 1.0000 Nd+++ + 3.0000 H2O + log_k 20.4852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Nd(OH)3(c) + Nd(OH)3 +3.0000 H+ = + 1.0000 Nd+++ + 3.0000 H2O + log_k 15.7852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(c) +# Enthalpy of formation: 0 kcal/mol + +Nd2(CO3)3 + Nd2(CO3)3 +3.0000 H+ = + 2.0000 Nd+++ + 3.0000 HCO3- + log_k -3.6636 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Nd2O3 + Nd2O3 +6.0000 H+ = + 2.0000 Nd+++ + 3.0000 H2O + log_k 58.6000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2O3 +# Enthalpy of formation: 0 kcal/mol + +NdF3:.5H2O + NdF3:.5H2O = + 0.5000 H2O + 1.0000 Nd+++ + 3.0000 F- + log_k -18.6000 + -delta_H 0 # Not possible to calculate enthalpy of reaction NdF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +NdOHCO3 + NdOHCO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Nd+++ + log_k 2.8239 + -delta_H 0 # Not possible to calculate enthalpy of reaction NdOHCO3 +# Enthalpy of formation: 0 kcal/mol + +NdPO4:10H2O + NdPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Nd+++ + 10.0000 H2O + log_k -12.1782 + -delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Nepheline + NaAlSiO4 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 1.0000 SiO2 + 2.0000 H2O + log_k 13.8006 + -delta_H -135.068 kJ/mol # Calculated enthalpy of reaction Nepheline +# Enthalpy of formation: -500.241 kcal/mol + -analytic -2.4856e+001 -8.8171e-003 8.5653e+003 6.0904e+000 -2.2786e+005 +# -Range: 0-300 + +Nesquehonite + MgCO3:3H2O +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Mg++ + 3.0000 H2O + log_k 4.9955 + -delta_H -36.1498 kJ/mol # Calculated enthalpy of reaction Nesquehonite +# Enthalpy of formation: -472.576 kcal/mol + -analytic 1.3771e+002 -6.0397e-002 -3.5049e+004 -1.8831e+001 4.4213e+006 +# -Range: 0-300 + +Ni + Ni +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Ni++ + log_k 50.9914 + -delta_H -333.745 kJ/mol # Calculated enthalpy of reaction Ni +# Enthalpy of formation: 0 kcal/mol + -analytic -5.8308e+001 -2.0133e-002 1.8444e+004 2.1590e+001 2.8781e+002 +# -Range: 0-300 + +Ni(OH)2 + Ni(OH)2 +2.0000 H+ = + 1.0000 Ni++ + 2.0000 H2O + log_k 12.7485 + -delta_H -95.6523 kJ/mol # Calculated enthalpy of reaction Ni(OH)2 +# Enthalpy of formation: -529.998 kJ/mol + -analytic -6.5279e+001 -5.9499e-003 7.3471e+003 2.2290e+001 1.2479e+002 +# -Range: 0-200 + +Ni2P2O7 + Ni2P2O7 +1.0000 H2O = + 2.0000 HPO4-- + 2.0000 Ni++ + log_k -8.8991 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni2P2O7 +# Enthalpy of formation: 0 kcal/mol + +Ni2SiO4 + Ni2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Ni++ + log_k 14.3416 + -delta_H -127.629 kJ/mol # Calculated enthalpy of reaction Ni2SiO4 +# Enthalpy of formation: -341.705 kcal/mol + -analytic -4.0414e+001 -1.1194e-002 9.6515e+003 1.2026e+001 -3.6336e+005 +# -Range: 0-300 + +Ni3(PO4)2 + Ni3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Ni++ + log_k -6.6414 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni3(PO4)2 +# Enthalpy of formation: 0 kcal/mol + +NiCO3 + NiCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Ni++ + log_k 3.5118 + -delta_H 0 # Not possible to calculate enthalpy of reaction NiCO3 +# Enthalpy of formation: 0 kcal/mol + +NiCl2 + NiCl2 = + 1.0000 Ni++ + 2.0000 Cl- + log_k 8.6113 + -delta_H -82.7969 kJ/mol # Calculated enthalpy of reaction NiCl2 +# Enthalpy of formation: -305.336 kJ/mol + -analytic -1.2416e+000 -2.3139e-002 2.6529e+003 3.1696e+000 4.5052e+001 +# -Range: 0-200 + +NiCl2:2H2O + NiCl2:2H2O = + 1.0000 Ni++ + 2.0000 Cl- + 2.0000 H2O + log_k 3.9327 + -delta_H -37.6746 kJ/mol # Calculated enthalpy of reaction NiCl2:2H2O +# Enthalpy of formation: -922.135 kJ/mol + -analytic -4.8814e+001 -2.2602e-002 2.5951e+003 2.0518e+001 4.4086e+001 +# -Range: 0-200 + +NiCl2:4H2O + NiCl2:4H2O = + 1.0000 Ni++ + 2.0000 Cl- + 4.0000 H2O + log_k 3.8561 + -delta_H -15.4373 kJ/mol # Calculated enthalpy of reaction NiCl2:4H2O +# Enthalpy of formation: -1516.05 kJ/mol + -analytic -1.0545e+002 -2.4691e-002 3.9978e+003 4.1727e+001 6.7926e+001 +# -Range: 0-200 + +NiF2 + NiF2 = + 1.0000 Ni++ + 2.0000 F- + log_k 0.8772 + -delta_H -73.1438 kJ/mol # Calculated enthalpy of reaction NiF2 +# Enthalpy of formation: -651.525 kJ/mol + -analytic -2.5291e+002 -8.4179e-002 9.3429e+003 1.0002e+002 1.4586e+002 +# -Range: 0-300 + +NiF2:4H2O + NiF2:4H2O = + 1.0000 Ni++ + 2.0000 F- + 4.0000 H2O + log_k -4.0588 + -delta_H 0 # Not possible to calculate enthalpy of reaction NiF2:4H2O +# Enthalpy of formation: 0 kcal/mol + +NiSO4 + NiSO4 = + 1.0000 Ni++ + 1.0000 SO4-- + log_k 5.3197 + -delta_H -90.5092 kJ/mol # Calculated enthalpy of reaction NiSO4 +# Enthalpy of formation: -873.066 kJ/mol + -analytic -1.8878e+002 -7.6403e-002 7.9412e+003 7.6866e+001 1.2397e+002 +# -Range: 0-300 + +NiSO4:6H2O(alpha) + NiSO4:6H2O = + 1.0000 Ni++ + 1.0000 SO4-- + 6.0000 H2O + log_k -2.0072 + -delta_H 4.37983 kJ/mol # Calculated enthalpy of reaction NiSO4:6H2O(alpha) +# Enthalpy of formation: -2682.99 kJ/mol + -analytic -1.1937e+002 -1.3785e-002 4.1543e+003 4.3454e+001 7.0587e+001 +# -Range: 0-200 + +Nickelbischofite + NiCl2:6H2O = + 1.0000 Ni++ + 2.0000 Cl- + 6.0000 H2O + log_k 3.1681 + -delta_H 0.064088 kJ/mol # Calculated enthalpy of reaction Nickelbischofite +# Enthalpy of formation: -2103.23 kJ/mol + -analytic -1.4340e+002 -2.1257e-002 5.1858e+003 5.4759e+001 8.8112e+001 +# -Range: 0-200 + +Ningyoite + CaUP2O8:2H2O +2.0000 H+ = + 1.0000 Ca++ + 1.0000 U++++ + 2.0000 H2O + 2.0000 HPO4-- + log_k -29.7931 + -delta_H -36.4769 kJ/mol # Calculated enthalpy of reaction Ningyoite +# Enthalpy of formation: -1016.65 kcal/mol + -analytic -1.0274e+002 -4.9041e-002 1.7779e+003 3.2973e+001 3.0227e+001 +# -Range: 0-200 + +Niter + KNO3 = + 1.0000 K+ + 1.0000 NO3- + log_k -0.2061 + -delta_H 35.4794 kJ/mol # Calculated enthalpy of reaction Niter +# Enthalpy of formation: -494.46 kJ/mol + -analytic -6.5607e+001 -2.8165e-002 -4.0131e+002 3.0361e+001 -6.2425e+000 +# -Range: 0-300 + +Nitrobarite + Ba(NO3)2 = + 1.0000 Ba++ + 2.0000 NO3- + log_k -2.4523 + -delta_H 40.8161 kJ/mol # Calculated enthalpy of reaction Nitrobarite +# Enthalpy of formation: -992.082 kJ/mol + -analytic -1.6179e+002 -6.5831e-002 1.2142e+003 7.0664e+001 1.8995e+001 +# -Range: 0-300 + +Nontronite-Ca + Ca.165Fe2Al.33Si3.67H2O12 +7.3200 H+ = + 0.1650 Ca++ + 0.3300 Al+++ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O + log_k -11.5822 + -delta_H -38.138 kJ/mol # Calculated enthalpy of reaction Nontronite-Ca +# Enthalpy of formation: -1166.7 kcal/mol + -analytic 1.6291e+001 4.3557e-003 1.0221e+004 -1.8690e+001 -1.5427e+006 +# -Range: 0-300 + +Nontronite-Cs + Cs.33Si4Fe1.67Mg.33H2O12 +6.0000 H+ = + 0.3300 Cs+ + 0.3300 Mg++ + 1.6700 Fe+++ + 4.0000 H2O + 4.0000 SiO2 + log_k 5.7975 + -delta_H -86.6996 kJ/mol # Calculated enthalpy of reaction Nontronite-Cs +# Enthalpy of formation: -1168.54 kcal/mol + -analytic -1.1646e+001 1.0033e-002 1.7668e+004 -9.0129e+000 -2.0143e+006 +# -Range: 0-300 + +Nontronite-H + H.33Fe2Al.33Si3.67H2O12 +6.9900 H+ = + 0.3300 Al+++ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O + log_k -12.5401 + -delta_H -30.452 kJ/mol # Calculated enthalpy of reaction Nontronite-H +# Enthalpy of formation: -1147.12 kcal/mol + -analytic 9.7794e+001 1.4055e-002 4.7440e+003 -4.7272e+001 -1.2103e+006 +# -Range: 0-300 + +Nontronite-K + K.33Fe2Al.33Si3.67H2O12 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 K+ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O + log_k -11.8648 + -delta_H -26.5822 kJ/mol # Calculated enthalpy of reaction Nontronite-K +# Enthalpy of formation: -1167.93 kcal/mol + -analytic 1.3630e+001 4.7708e-003 1.0073e+004 -1.7407e+001 -1.5803e+006 +# -Range: 0-300 + +Nontronite-Mg + Mg.165Fe2Al.33Si3.67H2O12 +7.3200 H+ = + 0.1650 Mg++ + 0.3300 Al+++ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O + log_k -11.6200 + -delta_H -41.1779 kJ/mol # Calculated enthalpy of reaction Nontronite-Mg +# Enthalpy of formation: -1162.93 kcal/mol + -analytic 5.5961e+001 1.0139e-002 8.0777e+003 -3.3164e+001 -1.4031e+006 +# -Range: 0-300 + +Nontronite-Na + Na.33Fe2Al.33Si3.67H2O12 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 Na+ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O + log_k -11.5263 + -delta_H -31.5687 kJ/mol # Calculated enthalpy of reaction Nontronite-Na +# Enthalpy of formation: -1165.8 kcal/mol + -analytic 6.7915e+001 1.2851e-002 7.1218e+003 -3.7112e+001 -1.3758e+006 +# -Range: 0-300 + +Np + Np +4.0000 H+ +1.0000 O2 = + 1.0000 Np++++ + 2.0000 H2O + log_k 174.1077 + -delta_H -1115.54 kJ/mol # Calculated enthalpy of reaction Np +# Enthalpy of formation: 0 kJ/mol + -analytic -3.2136e+001 -1.4340e-002 5.7853e+004 6.6512e+000 9.0275e+002 +# -Range: 0-300 + +Np(HPO4)2 + Np(HPO4)2 = + 1.0000 Np++++ + 2.0000 HPO4-- + log_k -30.9786 + -delta_H -18.6219 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2 +# Enthalpy of formation: -3121.54 kJ/mol + -analytic -3.6627e+002 -1.3955e-001 7.1370e+003 1.4261e+002 1.1147e+002 +# -Range: 0-300 + +Np(OH)4 + Np(OH)4 +4.0000 H+ = + 1.0000 Np++++ + 4.0000 H2O + log_k 0.8103 + -delta_H -78.4963 kJ/mol # Calculated enthalpy of reaction Np(OH)4 +# Enthalpy of formation: -1620.86 kJ/mol + -analytic -9.5122e+001 -1.0532e-002 7.1132e+003 3.0398e+001 1.1102e+002 +# -Range: 0-300 + +Np2O5 + Np2O5 +2.0000 H+ = + 1.0000 H2O + 2.0000 NpO2+ + log_k 9.5000 + -delta_H -94.4576 kJ/mol # Calculated enthalpy of reaction Np2O5 +# Enthalpy of formation: -513.232 kcal/mol + -analytic 5.9974e+003 1.4553e+000 -1.7396e+005 -2.3595e+003 -2.9689e+003 +# -Range: 25-150 + +NpO2 + NpO2 +4.0000 H+ = + 1.0000 Np++++ + 2.0000 H2O + log_k -7.8026 + -delta_H -53.6087 kJ/mol # Calculated enthalpy of reaction NpO2 +# Enthalpy of formation: -1074.07 kJ/mol + -analytic -7.0053e+001 -1.1017e-002 4.4742e+003 2.0421e+001 6.9836e+001 +# -Range: 0-300 + +NpO2(OH)2 + NpO2(OH)2 +2.0000 H+ = + 1.0000 NpO2++ + 2.0000 H2O + log_k 5.9851 + -delta_H -54.9977 kJ/mol # Calculated enthalpy of reaction NpO2(OH)2 +# Enthalpy of formation: -1377.16 kJ/mol + -analytic -2.7351e+001 -1.5987e-003 3.8301e+003 8.4735e+000 5.9773e+001 +# -Range: 0-300 + +NpO2OH(am) + NpO2OH +1.0000 H+ = + 1.0000 H2O + 1.0000 NpO2+ + log_k 4.2364 + -delta_H -39.6673 kJ/mol # Calculated enthalpy of reaction NpO2OH(am) +# Enthalpy of formation: -1224.16 kJ/mol + -analytic -3.8824e+000 6.7122e-003 2.5390e+003 -9.7040e-001 3.9619e+001 +# -Range: 0-300 + +Okenite + CaSi2O4(OH)2:H2O +2.0000 H+ = + 1.0000 Ca++ + 2.0000 SiO2 + 3.0000 H2O + log_k 10.3816 + -delta_H -19.4974 kJ/mol # Calculated enthalpy of reaction Okenite +# Enthalpy of formation: -749.641 kcal/mol + -analytic -7.7353e+001 1.5091e-002 1.3023e+004 2.1337e+001 -1.1831e+006 +# -Range: 0-300 + +Orpiment + As2S3 +6.0000 H2O = + 2.0000 H2AsO3- + 3.0000 HS- + 5.0000 H+ + log_k -79.4159 + -delta_H 406.539 kJ/mol # Calculated enthalpy of reaction Orpiment +# Enthalpy of formation: -169.423 kJ/mol + -analytic -3.3964e+002 -1.4977e-001 -1.5711e+004 1.4448e+002 -2.4505e+002 +# -Range: 0-300 + +Otavite + CdCO3 +1.0000 H+ = + 1.0000 Cd++ + 1.0000 HCO3- + log_k -1.7712 + -delta_H 0 # Not possible to calculate enthalpy of reaction Otavite +# Enthalpy of formation: 0 kcal/mol + +Ottemannite + Sn2S3 +3.0000 H+ = + 1.0000 Sn++ + 1.0000 Sn++++ + 3.0000 HS- + log_k -46.2679 + -delta_H 236.727 kJ/mol # Calculated enthalpy of reaction Ottemannite +# Enthalpy of formation: -63 kcal/mol + -analytic -6.2863e+001 -5.9171e-002 -1.3469e+004 3.2092e+001 -2.2870e+002 +# -Range: 0-200 + +Oxychloride-Mg + Mg2Cl(OH)3:4H2O +3.0000 H+ = + 1.0000 Cl- + 2.0000 Mg++ + 7.0000 H2O + log_k 25.8319 + -delta_H 0 # Not possible to calculate enthalpy of reaction Oxychloride-Mg +# Enthalpy of formation: 0 kcal/mol + +P + P +1.5000 H2O +1.2500 O2 = + 1.0000 HPO4-- + 2.0000 H+ + log_k 132.1032 + -delta_H -848.157 kJ/mol # Calculated enthalpy of reaction P +# Enthalpy of formation: 0 kJ/mol + -analytic -9.2727e+001 -6.8342e-002 4.3465e+004 4.0156e+001 6.7826e+002 +# -Range: 0-300 + +Paragonite + NaAl3Si3O10(OH)2 +10.0000 H+ = + 1.0000 Na+ + 3.0000 Al+++ + 3.0000 SiO2 + 6.0000 H2O + log_k 17.5220 + -delta_H -275.056 kJ/mol # Calculated enthalpy of reaction Paragonite +# Enthalpy of formation: -1416.96 kcal/mol + -analytic 3.5507e+001 -1.0720e-002 1.3519e+004 -2.2283e+001 -4.5657e+005 +# -Range: 0-300 + +Paralaurionite + PbClOH +1.0000 H+ = + 1.0000 Cl- + 1.0000 H2O + 1.0000 Pb++ + log_k 0.2035 + -delta_H 8.41948 kJ/mol # Calculated enthalpy of reaction Paralaurionite +# Enthalpy of formation: -460.417 kJ/mol + -analytic -1.1245e+001 -1.0520e-002 -5.3551e+002 6.6175e+000 -9.0896e+000 +# -Range: 0-200 + +Pargasite + NaCa2Al3Mg4Si6O22(OH)2 +22.0000 H+ = + 1.0000 Na+ + 2.0000 Ca++ + 3.0000 Al+++ + 4.0000 Mg++ + 6.0000 SiO2 + 12.0000 H2O + log_k 101.9939 + -delta_H -880.205 kJ/mol # Calculated enthalpy of reaction Pargasite +# Enthalpy of formation: -3016.62 kcal/mol + -analytic -6.7889e+001 -3.7817e-002 5.0493e+004 9.2705e+000 -1.0163e+006 +# -Range: 0-300 + +Parsonsite + Pb2UO2(PO4)2:2H2O +2.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 HPO4-- + 2.0000 Pb++ + log_k -27.7911 + -delta_H 0 # Not possible to calculate enthalpy of reaction Parsonsite +# Enthalpy of formation: 0 kcal/mol + +Pb + Pb +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Pb++ + log_k 47.1871 + -delta_H -278.851 kJ/mol # Calculated enthalpy of reaction Pb +# Enthalpy of formation: 0 kJ/mol + -analytic -3.1784e+001 -1.4816e-002 1.4984e+004 1.3383e+001 2.3381e+002 +# -Range: 0-300 + +Pb(H2PO4)2 + Pb(H2PO4)2 = + 1.0000 Pb++ + 2.0000 H+ + 2.0000 HPO4-- + log_k -9.8400 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(H2PO4)2 +# Enthalpy of formation: 0 kcal/mol + +Pb(IO3)2 + Pb(IO3)2 = + 1.0000 Pb++ + 2.0000 IO3- + log_k -12.5173 + -delta_H 53.7783 kJ/mol # Calculated enthalpy of reaction Pb(IO3)2 +# Enthalpy of formation: -495.525 kJ/mol + -analytic -5.3573e+000 -1.4164e-002 -3.6236e+003 3.7209e+000 -6.1532e+001 +# -Range: 0-200 + +Pb(N3)2(mono) + Pb(N3)2 = + 1.0000 Pb++ + 2.0000 N3- + log_k -8.3583 + -delta_H 72.9495 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(mono) +# Enthalpy of formation: 478.251 kJ/mol + -analytic 6.0051e+001 -1.1168e-002 -7.0041e+003 -1.6812e+001 -1.1896e+002 +# -Range: 0-200 + +Pb(N3)2(orth) + Pb(N3)2 = + 1.0000 Pb++ + 2.0000 N3- + log_k -8.7963 + -delta_H 75.0615 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(orth) +# Enthalpy of formation: 476.139 kJ/mol + -analytic 5.9779e+001 -1.1215e-002 -7.1081e+003 -1.6732e+001 -1.2073e+002 +# -Range: 0-200 + +Pb(Thiocyanate)2 + Pb(Thiocyanate)2 = + 1.0000 Pb++ + 2.0000 Thiocyanate- + log_k -0.0910 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2 +# Enthalpy of formation: 151.212 kJ/mol + -analytic 7.4247e+000 -1.6226e-002 0.0000e+000 0.0000e+000 -2.3938e+005 +# -Range: 0-200 + +Pb2Cl2CO3 + Pb2Cl2CO3 +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Cl- + 2.0000 Pb++ + log_k -9.6180 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2Cl2CO3 +# Enthalpy of formation: 0 kcal/mol + +Pb2Cl5NH4 + Pb2Cl5NH4 = + 1.0000 H+ + 1.0000 NH3 + 2.0000 Pb++ + 5.0000 Cl- + log_k -19.6100 + -delta_H 119.617 kJ/mol # Calculated enthalpy of reaction Pb2Cl5NH4 +# Enthalpy of formation: -1034.51 kJ/mol + -analytic 1.3149e+001 -4.8598e-002 -9.8473e+003 5.9552e+000 -1.6723e+002 +# -Range: 0-200 + +Pb2O(N3)2 + Pb2O(N3)2 +2.0000 H+ = + 1.0000 H2O + 2.0000 N3- + 2.0000 Pb++ + log_k -13.7066 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2O(N3)2 +# Enthalpy of formation: 0 kcal/mol + +Pb2SiO4 + Pb2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Pb++ + log_k 18.0370 + -delta_H -83.9883 kJ/mol # Calculated enthalpy of reaction Pb2SiO4 +# Enthalpy of formation: -1363.55 kJ/mol + -analytic 2.7287e+002 6.3875e-002 -3.7001e+003 -1.0568e+002 -6.2927e+001 +# -Range: 0-200 + +Pb3(PO4)2 + Pb3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Pb++ + log_k -19.9744 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(PO4)2 +# Enthalpy of formation: 0 kcal/mol + +Pb3SO6 + Pb3SO6 +4.0000 H+ = + 1.0000 SO4-- + 2.0000 H2O + 3.0000 Pb++ + log_k 10.5981 + -delta_H -79.3438 kJ/mol # Calculated enthalpy of reaction Pb3SO6 +# Enthalpy of formation: -1399.17 kJ/mol + -analytic -5.3308e+000 -1.8639e-002 3.0245e+003 4.5760e+000 5.1362e+001 +# -Range: 0-200 + +Pb4Cl2(OH)6 + Pb4Cl2(OH)6 +6.0000 H+ = + 2.0000 Cl- + 4.0000 Pb++ + 6.0000 H2O + log_k 17.2793 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4Cl2(OH)6 +# Enthalpy of formation: 0 kcal/mol + +Pb4O(PO4)2 + Pb4O(PO4)2 +4.0000 H+ = + 1.0000 H2O + 2.0000 HPO4-- + 4.0000 Pb++ + log_k -12.5727 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4O(PO4)2 +# Enthalpy of formation: 0 kcal/mol + +Pb4SO7 + Pb4SO7 +6.0000 H+ = + 1.0000 SO4-- + 3.0000 H2O + 4.0000 Pb++ + log_k 21.7354 + -delta_H -136.566 kJ/mol # Calculated enthalpy of reaction Pb4SO7 +# Enthalpy of formation: -1626.87 kJ/mol + -analytic -2.6884e+001 -2.1429e-002 6.8390e+003 1.2951e+001 1.1614e+002 +# -Range: 0-200 + +PbBr2 + PbBr2 = + 1.0000 Pb++ + 2.0000 Br- + log_k -5.2413 + -delta_H 36.3838 kJ/mol # Calculated enthalpy of reaction PbBr2 +# Enthalpy of formation: -278.47 kJ/mol + -analytic 3.0977e+001 -1.6567e-002 -4.2879e+003 -6.8329e+000 -7.2825e+001 +# -Range: 0-200 + +PbBrF + PbBrF = + 1.0000 Br- + 1.0000 F- + 1.0000 Pb++ + log_k -8.0418 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBrF +# Enthalpy of formation: 0 kcal/mol + +PbCO3.PbO + PbCO3.PbO +3.0000 H+ = + 1.0000 H2O + 1.0000 HCO3- + 2.0000 Pb++ + log_k 9.6711 + -delta_H -55.4286 kJ/mol # Calculated enthalpy of reaction PbCO3.PbO +# Enthalpy of formation: -918.502 kJ/mol + -analytic -4.2160e+001 -1.4124e-002 3.8661e+003 1.7404e+001 6.5667e+001 +# -Range: 0-200 + +PbF2 + PbF2 = + 1.0000 Pb++ + 2.0000 F- + log_k -5.2047 + -delta_H -5.83772 kJ/mol # Calculated enthalpy of reaction PbF2 +# Enthalpy of formation: -663.937 kJ/mol + -analytic -2.2712e+002 -7.9552e-002 5.2198e+003 9.2173e+001 8.1516e+001 +# -Range: 0-300 + +PbFCl + PbFCl = + 1.0000 Cl- + 1.0000 F- + 1.0000 Pb++ + log_k -8.9820 + -delta_H 33.1852 kJ/mol # Calculated enthalpy of reaction PbFCl +# Enthalpy of formation: -534.692 kJ/mol + -analytic 6.1688e+000 -2.0732e-002 -3.4666e+003 1.0697e+000 -5.8869e+001 +# -Range: 0-200 + +PbHPO4 + PbHPO4 = + 1.0000 HPO4-- + 1.0000 Pb++ + log_k -15.7275 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4 +# Enthalpy of formation: 0 kcal/mol + +PbI2 + PbI2 = + 1.0000 Pb++ + 2.0000 I- + log_k -8.0418 + -delta_H 62.5717 kJ/mol # Calculated enthalpy of reaction PbI2 +# Enthalpy of formation: -175.456 kJ/mol + -analytic 1.5277e+001 -2.0582e-002 -5.1256e+003 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +PbSO4(NH3)2 + PbSO4(NH3)2 = + 1.0000 Pb++ + 1.0000 SO4-- + 2.0000 NH3 + log_k -2.0213 + -delta_H 28.284 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)2 +# Enthalpy of formation: -1099.64 kJ/mol + -analytic 3.5718e-001 -1.0192e-002 -2.0095e+003 2.9853e+000 -3.4124e+001 +# -Range: 0-200 + +PbSO4(NH3)4 + PbSO4(NH3)4 = + 1.0000 Pb++ + 1.0000 SO4-- + 4.0000 NH3 + log_k 1.5024 + -delta_H 31.155 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)4 +# Enthalpy of formation: -1265.18 kJ/mol + -analytic -4.1080e+001 -7.2307e-003 6.6637e+001 1.7984e+001 1.1460e+000 +# -Range: 0-200 + +PbSeO4 + PbSeO4 = + 1.0000 Pb++ + 1.0000 SeO4-- + log_k -6.9372 + -delta_H 10.8967 kJ/mol # Calculated enthalpy of reaction PbSeO4 +# Enthalpy of formation: -609.125 kJ/mol + -analytic 3.1292e+001 -1.4192e-002 -3.0980e+003 -9.5448e+000 -5.2618e+001 +# -Range: 0-200 + +Pd + Pd +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Pd++ + log_k 12.0688 + -delta_H -103.709 kJ/mol # Calculated enthalpy of reaction Pd +# Enthalpy of formation: 0 kcal/mol + -analytic -6.2530e+001 -1.9774e-002 6.7013e+003 2.3441e+001 1.0459e+002 +# -Range: 0-300 + +PdO + PdO +2.0000 H+ = + 1.0000 H2O + 1.0000 Pd++ + log_k 0.0643 + -delta_H -24.422 kJ/mol # Calculated enthalpy of reaction PdO +# Enthalpy of formation: -20.4 kcal/mol + -analytic -8.8921e+001 -1.9031e-002 3.8537e+003 3.3028e+001 6.0159e+001 +# -Range: 0-300 + +Penroseite + NiSe2 +1.0000 H2O = + 0.5000 O2 + 1.0000 Ni++ + 2.0000 H+ + 2.0000 Se-- + log_k -98.8004 + -delta_H 0 # Not possible to calculate enthalpy of reaction Penroseite +# Enthalpy of formation: -26 kcal/mol + -analytic -4.7339e+001 -1.2035e-002 -2.3589e+004 1.2624e+001 -3.6808e+002 +# -Range: 0-300 + +Pentahydrite + MgSO4:5H2O = + 1.0000 Mg++ + 1.0000 SO4-- + 5.0000 H2O + log_k -1.3872 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pentahydrite +# Enthalpy of formation: 0 kcal/mol + +Periclase + MgO +2.0000 H+ = + 1.0000 H2O + 1.0000 Mg++ + log_k 21.3354 + -delta_H -150.139 kJ/mol # Calculated enthalpy of reaction Periclase +# Enthalpy of formation: -143.8 kcal/mol + -analytic -8.8465e+001 -1.8390e-002 1.0414e+004 3.2469e+001 1.6253e+002 +# -Range: 0-300 + +Petalite + LiAlSi4O10 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Li+ + 2.0000 H2O + 4.0000 SiO2 + log_k -3.8153 + -delta_H -13.1739 kJ/mol # Calculated enthalpy of reaction Petalite +# Enthalpy of formation: -4886.15 kJ/mol + -analytic -6.6355e+000 2.4316e-002 1.5949e+004 -1.3341e+001 -2.2265e+006 +# -Range: 0-300 + +Phlogopite + KAlMg3Si3O10(OH)2 +10.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 3.0000 Mg++ + 3.0000 SiO2 + 6.0000 H2O + log_k 37.4400 + -delta_H -310.503 kJ/mol # Calculated enthalpy of reaction Phlogopite +# Enthalpy of formation: -1488.07 kcal/mol + -analytic -8.7730e+001 -1.7253e-002 2.3748e+004 2.4465e+001 -8.9045e+005 +# -Range: 0-300 + +Phosgenite + Pb2(CO3)Cl2 +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Cl- + 2.0000 Pb++ + log_k -9.6355 + -delta_H 49.0844 kJ/mol # Calculated enthalpy of reaction Phosgenite +# Enthalpy of formation: -1071.34 kJ/mol + -analytic 3.4909e+000 -2.9365e-002 -4.6327e+003 4.5068e+000 -7.8671e+001 +# -Range: 0-200 + +Picromerite + K2Mg(SO4)2:6H2O = + 1.0000 Mg++ + 2.0000 K+ + 2.0000 SO4-- + 6.0000 H2O + log_k -4.4396 + -delta_H 0 # Not possible to calculate enthalpy of reaction Picromerite +# Enthalpy of formation: 0 kcal/mol + +Pirssonite + Na2Ca(CO3)2:2H2O +2.0000 H+ = + 1.0000 Ca++ + 2.0000 H2O + 2.0000 HCO3- + 2.0000 Na+ + log_k 11.3230 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pirssonite +# Enthalpy of formation: 0 kcal/mol + +Plattnerite + PbO2 +4.0000 H+ = + 1.0000 Pb++++ + 2.0000 H2O + log_k -7.9661 + -delta_H 0 # Not possible to calculate enthalpy of reaction Plattnerite +# Enthalpy of formation: -277.363 kJ/mol + +Plumbogummite + PbAl3(PO4)2(OH)5:H2O +7.0000 H+ = + 1.0000 Pb++ + 2.0000 HPO4-- + 3.0000 Al+++ + 6.0000 H2O + log_k -8.1463 + -delta_H 0 # Not possible to calculate enthalpy of reaction Plumbogummite +# Enthalpy of formation: 0 kcal/mol + +Pm + Pm +3.0000 H+ +0.7500 O2 = + 1.0000 Pm+++ + 1.5000 H2O + log_k 180.6737 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm +# Enthalpy of formation: 0 kcal/mol + +Pm(OH)3 + Pm(OH)3 +3.0000 H+ = + 1.0000 Pm+++ + 3.0000 H2O + log_k 17.4852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Pm(OH)3(am) + Pm(OH)3 +3.0000 H+ = + 1.0000 Pm+++ + 3.0000 H2O + log_k 18.2852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Pm2(CO3)3 + Pm2(CO3)3 +3.0000 H+ = + 2.0000 Pm+++ + 3.0000 HCO3- + log_k -3.5636 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Pm2O3 + Pm2O3 +6.0000 H+ = + 2.0000 Pm+++ + 3.0000 H2O + log_k 48.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm2O3 +# Enthalpy of formation: 0 kcal/mol + +PmF3:.5H2O + PmF3:.5H2O = + 0.5000 H2O + 1.0000 Pm+++ + 3.0000 F- + log_k -18.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +PmPO4:10H2O + PmPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Pm+++ + 10.0000 H2O + log_k -12.1782 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Polydymite + Ni3S4 +2.0000 H+ = + 1.0000 S2-- + 2.0000 HS- + 3.0000 Ni++ + log_k -48.9062 + -delta_H 0 # Not possible to calculate enthalpy of reaction Polydymite +# Enthalpy of formation: -78.014 kcal/mol + -analytic -1.8030e+001 -4.6945e-002 -1.1557e+004 8.8339e+000 -1.9625e+002 +# -Range: 0-200 + +Polyhalite + K2MgCa2(SO4)4:2H2O = + 1.0000 Mg++ + 2.0000 Ca++ + 2.0000 H2O + 2.0000 K+ + 4.0000 SO4-- + log_k -14.3124 + -delta_H 0 # Not possible to calculate enthalpy of reaction Polyhalite +# Enthalpy of formation: 0 kcal/mol + +Portlandite + Ca(OH)2 +2.0000 H+ = + 1.0000 Ca++ + 2.0000 H2O + log_k 22.5552 + -delta_H -128.686 kJ/mol # Calculated enthalpy of reaction Portlandite +# Enthalpy of formation: -986.074 kJ/mol + -analytic -8.3848e+001 -1.8373e-002 9.3154e+003 3.2584e+001 1.4538e+002 +# -Range: 0-300 + +Pr + Pr +3.0000 H+ +0.7500 O2 = + 1.0000 Pr+++ + 1.5000 H2O + log_k 183.6893 + -delta_H -1125.92 kJ/mol # Calculated enthalpy of reaction Pr +# Enthalpy of formation: 0 kJ/mol + -analytic -4.1136e+002 -7.5853e-002 7.9974e+004 1.4718e+002 -1.3148e+006 +# -Range: 0-300 + +Pr(OH)3 + Pr(OH)3 +3.0000 H+ = + 1.0000 Pr+++ + 3.0000 H2O + log_k 19.5852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Pr(OH)3(am) + Pr(OH)3 +3.0000 H+ = + 1.0000 Pr+++ + 3.0000 H2O + log_k 21.0852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Pr2(CO3)3 + Pr2(CO3)3 +3.0000 H+ = + 2.0000 Pr+++ + 3.0000 HCO3- + log_k -3.8136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Pr2O3 + Pr2O3 +6.0000 H+ = + 2.0000 Pr+++ + 3.0000 H2O + log_k 61.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr2O3 +# Enthalpy of formation: 0 kcal/mol + +PrF3:.5H2O + PrF3:.5H2O = + 0.5000 H2O + 1.0000 Pr+++ + 3.0000 F- + log_k -18.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PrF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +PrPO4:10H2O + PrPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Pr+++ + 10.0000 H2O + log_k -12.2782 + -delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Prehnite + Ca2Al2Si3O10(OH)2 +10.0000 H+ = + 2.0000 Al+++ + 2.0000 Ca++ + 3.0000 SiO2 + 6.0000 H2O + log_k 32.9305 + -delta_H -311.875 kJ/mol # Calculated enthalpy of reaction Prehnite +# Enthalpy of formation: -1481.65 kcal/mol + -analytic -3.5763e+001 -2.1396e-002 2.0167e+004 6.3554e+000 -7.4967e+005 +# -Range: 0-300 + +Przhevalskite + Pb(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Pb++ + 2.0000 HPO4-- + 2.0000 UO2++ + log_k -20.0403 + -delta_H -71.1058 kJ/mol # Calculated enthalpy of reaction Przhevalskite +# Enthalpy of formation: -1087.51 kcal/mol + -analytic -2.9817e+001 -4.0756e-002 1.0077e+003 7.4885e+000 1.7122e+001 +# -Range: 0-200 + +Pseudowollastonite + CaSiO3 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + 1.0000 SiO2 + log_k 13.9997 + -delta_H -79.4625 kJ/mol # Calculated enthalpy of reaction Pseudowollastonite +# Enthalpy of formation: -388.9 kcal/mol + -analytic 2.6691e+001 6.3323e-003 5.5723e+003 -1.1822e+001 -3.6038e+005 +# -Range: 0-300 + +Pu + Pu +4.0000 H+ +1.0000 O2 = + 1.0000 Pu++++ + 2.0000 H2O + log_k 170.3761 + -delta_H -1095.44 kJ/mol # Calculated enthalpy of reaction Pu +# Enthalpy of formation: 0 kJ/mol + -analytic -1.9321e+002 -3.4314e-002 6.6737e+004 6.3552e+001 -6.4737e+005 +# -Range: 0-300 + +Pu(HPO4)2 + Pu(HPO4)2 = + 1.0000 Pu++++ + 2.0000 HPO4-- + log_k -27.7025 + -delta_H -33.4449 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2 +# Enthalpy of formation: -3086.61 kJ/mol + -analytic -3.6565e+002 -1.3961e-001 7.9105e+003 1.4265e+002 1.2354e+002 +# -Range: 0-300 + +Pu(OH)3 + Pu(OH)3 +3.0000 H+ = + 1.0000 Pu+++ + 3.0000 H2O + log_k 22.4499 + -delta_H -148.067 kJ/mol # Calculated enthalpy of reaction Pu(OH)3 +# Enthalpy of formation: -1301 kJ/mol + -analytic -6.1342e+001 -8.6952e-003 9.7733e+003 2.1664e+001 1.5252e+002 +# -Range: 0-300 + +Pu(OH)4 + Pu(OH)4 +4.0000 H+ = + 1.0000 Pu++++ + 4.0000 H2O + log_k 0.7578 + -delta_H -68.6543 kJ/mol # Calculated enthalpy of reaction Pu(OH)4 +# Enthalpy of formation: -1610.59 kJ/mol + -analytic -9.3473e+001 -1.0579e-002 6.5974e+003 3.0415e+001 1.0297e+002 +# -Range: 0-300 + +Pu2O3 + Pu2O3 +6.0000 H+ = + 2.0000 Pu+++ + 3.0000 H2O + log_k 48.1332 + -delta_H -360.26 kJ/mol # Calculated enthalpy of reaction Pu2O3 +# Enthalpy of formation: -1680.36 kJ/mol + -analytic -8.7831e+001 -1.9784e-002 2.0832e+004 2.9096e+001 3.2509e+002 +# -Range: 0-300 + +PuF3 + PuF3 = + 1.0000 Pu+++ + 3.0000 F- + log_k -10.1872 + -delta_H -46.2608 kJ/mol # Calculated enthalpy of reaction PuF3 +# Enthalpy of formation: -1551.33 kJ/mol + -analytic -3.1104e+002 -1.0854e-001 8.7435e+003 1.2279e+002 1.3653e+002 +# -Range: 0-300 + +PuF4 + PuF4 = + 1.0000 Pu++++ + 4.0000 F- + log_k -13.2091 + -delta_H -100.039 kJ/mol # Calculated enthalpy of reaction PuF4 +# Enthalpy of formation: -1777.24 kJ/mol + -analytic -4.3072e+002 -1.4500e-001 1.4076e+004 1.6709e+002 2.1977e+002 +# -Range: 0-300 + +PuO2 + PuO2 +4.0000 H+ = + 1.0000 Pu++++ + 2.0000 H2O + log_k -7.3646 + -delta_H -51.8827 kJ/mol # Calculated enthalpy of reaction PuO2 +# Enthalpy of formation: -1055.69 kJ/mol + -analytic -7.1933e+001 -1.1841e-002 4.4494e+003 2.1491e+001 6.9450e+001 +# -Range: 0-300 + +PuO2(OH)2 + PuO2(OH)2 +2.0000 H+ = + 1.0000 PuO2++ + 2.0000 H2O + log_k 3.5499 + -delta_H -35.7307 kJ/mol # Calculated enthalpy of reaction PuO2(OH)2 +# Enthalpy of formation: -1357.52 kJ/mol + -analytic -2.6536e+001 -1.6542e-003 2.8262e+003 8.5277e+000 4.4108e+001 +# -Range: 0-300 + +PuO2HPO4 + PuO2HPO4 = + 1.0000 HPO4-- + 1.0000 PuO2++ + log_k -12.6074 + -delta_H -10.108 kJ/mol # Calculated enthalpy of reaction PuO2HPO4 +# Enthalpy of formation: -2103.55 kJ/mol + -analytic -1.6296e+002 -6.6166e-002 3.0557e+003 6.4577e+001 4.7729e+001 +# -Range: 0-300 + +PuO2OH(am) + PuO2OH +1.0000 H+ = + 1.0000 H2O + 1.0000 PuO2+ + log_k 5.4628 + -delta_H -42.4933 kJ/mol # Calculated enthalpy of reaction PuO2OH(am) +# Enthalpy of formation: -1157.53 kJ/mol + -analytic -3.1316e+000 6.7573e-003 2.6884e+003 -9.8622e-001 4.1951e+001 +# -Range: 0-300 + +Pyrite + FeS2 +1.0000 H2O = + 0.2500 H+ + 0.2500 SO4-- + 1.0000 Fe++ + 1.7500 HS- + log_k -24.6534 + -delta_H 109.535 kJ/mol # Calculated enthalpy of reaction Pyrite +# Enthalpy of formation: -41 kcal/mol + -analytic -2.4195e+002 -8.7948e-002 -6.2911e+002 9.9248e+001 -9.7454e+000 +# -Range: 0-300 + +Pyrolusite + MnO2 = + 0.5000 Mn++ + 0.5000 MnO4-- + log_k -17.6439 + -delta_H 83.3804 kJ/mol # Calculated enthalpy of reaction Pyrolusite +# Enthalpy of formation: -520.031 kJ/mol + -analytic -1.1541e+002 -4.1665e-002 -1.8960e+003 4.7094e+001 -2.9551e+001 +# -Range: 0-300 + +Pyromorphite + Pb5(PO4)3Cl +3.0000 H+ = + 1.0000 Cl- + 3.0000 HPO4-- + 5.0000 Pb++ + log_k -47.8954 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite +# Enthalpy of formation: 0 kcal/mol + +Pyromorphite-OH + Pb5(OH)(PO4)3 +4.0000 H+ = + 1.0000 H2O + 3.0000 HPO4-- + 5.0000 Pb++ + log_k -26.2653 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite-OH +# Enthalpy of formation: 0 kcal/mol + +Pyrophyllite + Al2Si4O10(OH)2 +6.0000 H+ = + 2.0000 Al+++ + 4.0000 H2O + 4.0000 SiO2 + log_k 0.4397 + -delta_H -102.161 kJ/mol # Calculated enthalpy of reaction Pyrophyllite +# Enthalpy of formation: -1345.31 kcal/mol + -analytic 1.1066e+001 1.2707e-002 1.6417e+004 -1.9596e+001 -1.8791e+006 +# -Range: 0-300 + +Pyrrhotite + FeS +1.0000 H+ = + 1.0000 Fe++ + 1.0000 HS- + log_k -3.7193 + -delta_H -7.9496 kJ/mol # Calculated enthalpy of reaction Pyrrhotite +# Enthalpy of formation: -24 kcal/mol + -analytic -1.5785e+002 -5.2258e-002 3.9711e+003 6.3195e+001 6.2012e+001 +# -Range: 0-300 + +Quartz + SiO2 = + 1.0000 SiO2 + log_k -3.9993 + -delta_H 32.949 kJ/mol # Calculated enthalpy of reaction Quartz +# Enthalpy of formation: -217.65 kcal/mol + -analytic 7.7698e-002 1.0612e-002 3.4651e+003 -4.3551e+000 -7.2138e+005 +# -Range: 0-300 + +Ra + Ra +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Ra++ + log_k 141.3711 + -delta_H -807.374 kJ/mol # Calculated enthalpy of reaction Ra +# Enthalpy of formation: 0 kJ/mol + -analytic 4.9867e+001 5.9412e-003 4.0293e+004 -1.8356e+001 6.8421e+002 +# -Range: 0-200 + +Ra(NO3)2 + Ra(NO3)2 = + 1.0000 Ra++ + 2.0000 NO3- + log_k -2.2419 + -delta_H 50.4817 kJ/mol # Calculated enthalpy of reaction Ra(NO3)2 +# Enthalpy of formation: -991.706 kJ/mol + -analytic 2.2001e+001 -9.5263e-003 -3.9389e+003 -3.3143e+000 -6.6896e+001 +# -Range: 0-200 + +RaCl2:2H2O + RaCl2:2H2O = + 1.0000 Ra++ + 2.0000 Cl- + 2.0000 H2O + log_k -0.7647 + -delta_H 32.6266 kJ/mol # Calculated enthalpy of reaction RaCl2:2H2O +# Enthalpy of formation: -1466.07 kJ/mol + -analytic -2.5033e+001 -1.8918e-002 -1.5713e+003 1.4213e+001 -2.6673e+001 +# -Range: 0-200 + +RaSO4 + RaSO4 = + 1.0000 Ra++ + 1.0000 SO4-- + log_k -10.4499 + -delta_H 40.309 kJ/mol # Calculated enthalpy of reaction RaSO4 +# Enthalpy of formation: -1477.51 kJ/mol + -analytic 4.8025e+001 -1.1376e-002 -5.1347e+003 -1.5306e+001 -8.7211e+001 +# -Range: 0-200 + +Rankinite + Ca3Si2O7 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 Ca++ + 3.0000 H2O + log_k 51.9078 + -delta_H -302.089 kJ/mol # Calculated enthalpy of reaction Rankinite +# Enthalpy of formation: -941.7 kcal/mol + -analytic -9.6393e+001 -1.6592e-002 2.4832e+004 3.2541e+001 -9.4630e+005 +# -Range: 0-300 + +Rb + Rb +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Rb+ + log_k 71.1987 + -delta_H -391.009 kJ/mol # Calculated enthalpy of reaction Rb +# Enthalpy of formation: 0 kJ/mol + -analytic -2.1179e+001 -8.7978e-003 2.0934e+004 1.0011e+001 3.2667e+002 +# -Range: 0-300 + +Rb2UO4 + Rb2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 Rb+ + log_k 34.0089 + -delta_H -170.224 kJ/mol # Calculated enthalpy of reaction Rb2UO4 +# Enthalpy of formation: -1922.7 kJ/mol + -analytic -3.8205e+001 3.1862e-003 1.0973e+004 1.3925e+001 1.8636e+002 +# -Range: 0-200 + +Re + Re +1.7500 O2 +0.5000 H2O = + 1.0000 H+ + 1.0000 ReO4- + log_k 105.9749 + -delta_H -623.276 kJ/mol # Calculated enthalpy of reaction Re +# Enthalpy of formation: 0 kJ/mol + -analytic 1.4535e+001 -2.9877e-002 2.9910e+004 0.0000e+000 0.0000e+000 +# -Range: 0-300 + +Realgar + AsS +2.0000 H2O = + 0.5000 S2O4-- + 1.0000 AsH3 + 1.0000 H+ + log_k -60.2768 + -delta_H 0 # Not possible to calculate enthalpy of reaction Realgar +# Enthalpy of formation: -71.406 kJ/mol + +Rhodochrosite + MnCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Mn++ + log_k -0.1928 + -delta_H -21.3426 kJ/mol # Calculated enthalpy of reaction Rhodochrosite +# Enthalpy of formation: -212.521 kcal/mol + -analytic -1.6195e+002 -4.9344e-002 5.0937e+003 6.4402e+001 7.9531e+001 +# -Range: 0-300 + +Rhodonite + MnSiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 Mn++ + 1.0000 SiO2 + log_k 9.7301 + -delta_H -64.7121 kJ/mol # Calculated enthalpy of reaction Rhodonite +# Enthalpy of formation: -1319.42 kJ/mol + -analytic 2.0585e+001 4.9941e-003 4.5816e+003 -9.8212e+000 -3.0658e+005 +# -Range: 0-300 + +Ripidolite-14A + Mg3Fe2Al2Si3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 2.0000 Fe++ + 3.0000 Mg++ + 3.0000 SiO2 + 12.0000 H2O + log_k 60.9638 + -delta_H -572.472 kJ/mol # Calculated enthalpy of reaction Ripidolite-14A +# Enthalpy of formation: -1947.87 kcal/mol + -analytic -1.8376e+002 -6.1934e-002 3.2458e+004 6.2290e+001 5.0653e+002 +# -Range: 0-300 + +Ripidolite-7A + Mg3Fe2Al2Si3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 2.0000 Fe++ + 3.0000 Mg++ + 3.0000 SiO2 + 12.0000 H2O + log_k 64.3371 + -delta_H -586.325 kJ/mol # Calculated enthalpy of reaction Ripidolite-7A +# Enthalpy of formation: -1944.56 kcal/mol + -analytic -1.9557e+002 -6.3779e-002 3.3634e+004 6.7057e+001 5.2489e+002 +# -Range: 0-300 + +Romarchite + SnO +2.0000 H+ = + 1.0000 H2O + 1.0000 Sn++ + log_k 1.3625 + -delta_H -8.69017 kJ/mol # Calculated enthalpy of reaction Romarchite +# Enthalpy of formation: -68.34 kcal/mol + -analytic -6.3187e+001 -1.5821e-002 2.2786e+003 2.4900e+001 3.5574e+001 +# -Range: 0-300 + +Ru + Ru +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Ru++ + log_k 16.6701 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru +# Enthalpy of formation: 0 kJ/mol + +Ru(OH)3:H2O(am) + Ru(OH)3:H2O +3.0000 H+ = + 1.0000 Ru+++ + 4.0000 H2O + log_k 1.6338 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)3:H2O(am) +# Enthalpy of formation: 0 kcal/mol + +RuBr3 + RuBr3 = + 1.0000 Ru+++ + 3.0000 Br- + log_k 3.1479 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuBr3 +# Enthalpy of formation: -147.76 kJ/mol + +RuCl3 + RuCl3 = + 1.0000 Ru+++ + 3.0000 Cl- + log_k 10.8215 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3 +# Enthalpy of formation: -221.291 kJ/mol + +RuI3 + RuI3 = + 1.0000 Ru+++ + 3.0000 I- + log_k -12.4614 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuI3 +# Enthalpy of formation: -58.425 kJ/mol + +RuO2 + RuO2 +2.0000 H+ = + 1.0000 Ru(OH)2++ + log_k -5.4835 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuO2 +# Enthalpy of formation: -307.233 kJ/mol + +RuO2:2H2O(am) + RuO2:2H2O +2.0000 H+ = + 1.0000 Ru(OH)2++ + 2.0000 H2O + log_k 0.9045 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuO2:2H2O(am) +# Enthalpy of formation: 0 kcal/mol + +RuO4 + RuO4 = + 1.0000 RuO4 + log_k -0.9636 + -delta_H 6.305 kJ/mol # Calculated enthalpy of reaction RuO4 +# Enthalpy of formation: -244.447 kJ/mol + +RuSe2 + RuSe2 +2.0000 H2O = + 1.0000 Ru(OH)2++ + 2.0000 H+ + 2.0000 Se-- + log_k -113.7236 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuSe2 +# Enthalpy of formation: -146.274 kJ/mol + +Rutherfordine + UO2CO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 UO2++ + log_k -4.1064 + -delta_H -19.4032 kJ/mol # Calculated enthalpy of reaction Rutherfordine +# Enthalpy of formation: -1689.53 kJ/mol + -analytic -8.8224e+001 -3.1434e-002 2.6675e+003 3.4161e+001 4.1650e+001 +# -Range: 0-300 + +Rutile + TiO2 +2.0000 H2O = + 1.0000 Ti(OH)4 + log_k -9.6452 + -delta_H 0 # Not possible to calculate enthalpy of reaction Rutile +# Enthalpy of formation: -226.107 kcal/mol + +S + S +1.0000 H2O = + 0.5000 O2 + 1.0000 H+ + 1.0000 HS- + log_k -45.0980 + -delta_H 263.663 kJ/mol # Calculated enthalpy of reaction S +# Enthalpy of formation: 0 kJ/mol + -analytic -8.8928e+001 -2.8454e-002 -1.1516e+004 3.6747e+001 -1.7966e+002 +# -Range: 0-300 + +Safflorite + CoAs2 +2.0000 H2O +1.0000 H+ +0.5000 O2 = + 1.0000 AsH3 + 1.0000 Co++ + 1.0000 H2AsO3- + log_k -3.6419 + -delta_H -52.7226 kJ/mol # Calculated enthalpy of reaction Safflorite +# Enthalpy of formation: -23.087 kcal/mol + +Saleeite + Mg(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Mg++ + 2.0000 HPO4-- + 2.0000 UO2++ + log_k -19.4575 + -delta_H -110.816 kJ/mol # Calculated enthalpy of reaction Saleeite +# Enthalpy of formation: -1189.61 kcal/mol + -analytic -6.0028e+001 -4.4391e-002 3.9168e+003 1.6428e+001 6.6533e+001 +# -Range: 0-200 + +Sanbornite + BaSi2O5 +2.0000 H+ = + 1.0000 Ba++ + 1.0000 H2O + 2.0000 SiO2 + log_k 9.4753 + -delta_H -31.0845 kJ/mol # Calculated enthalpy of reaction Sanbornite +# Enthalpy of formation: -2547.8 kJ/mol + -analytic -2.5381e+001 1.2999e-002 1.2330e+004 2.1053e+000 -1.3913e+006 +# -Range: 0-300 + +Sanidine_high + KAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 H2O + 3.0000 SiO2 + log_k 0.9239 + -delta_H -35.0284 kJ/mol # Calculated enthalpy of reaction Sanidine_high +# Enthalpy of formation: -946.538 kcal/mol + -analytic -3.4889e+000 1.4495e-002 1.2856e+004 -9.8978e+000 -1.6572e+006 +# -Range: 0-300 + +Saponite-Ca + Ca.165Mg3Al.33Si3.67O10(OH)2 +7.3200 H+ = + 0.1650 Ca++ + 0.3300 Al+++ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O + log_k 26.2900 + -delta_H -207.971 kJ/mol # Calculated enthalpy of reaction Saponite-Ca +# Enthalpy of formation: -1436.51 kcal/mol + -analytic -4.6904e+001 6.2555e-003 2.2572e+004 5.3198e+000 -1.5725e+006 +# -Range: 0-300 + +Saponite-Cs + Cs.33Si3.67Al.33Mg3O10(OH)2 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 Cs+ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O + log_k 25.8528 + -delta_H -195.407 kJ/mol # Calculated enthalpy of reaction Saponite-Cs +# Enthalpy of formation: -1438.44 kcal/mol + -analytic -7.7732e+001 -3.6418e-005 2.3346e+004 1.7578e+001 -1.6319e+006 +# -Range: 0-300 + +Saponite-H + H.33Mg3Al.33Si3.67O10(OH)2 +6.9900 H+ = + 0.3300 Al+++ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O + log_k 25.3321 + -delta_H -200.235 kJ/mol # Calculated enthalpy of reaction Saponite-H +# Enthalpy of formation: -1416.94 kcal/mol + -analytic -3.9828e+001 8.9566e-003 2.2165e+004 2.3941e+000 -1.5933e+006 +# -Range: 0-300 + +Saponite-K + K.33Mg3Al.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 K+ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O + log_k 26.0075 + -delta_H -196.402 kJ/mol # Calculated enthalpy of reaction Saponite-K +# Enthalpy of formation: -1437.74 kcal/mol + -analytic 3.2113e+001 1.8392e-002 1.7918e+004 -2.2874e+001 -1.3542e+006 +# -Range: 0-300 + +Saponite-Mg + Mg3.165Al.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 Al+++ + 3.1650 Mg++ + 3.6700 SiO2 + 4.6600 H2O + log_k 26.2523 + -delta_H -210.822 kJ/mol # Calculated enthalpy of reaction Saponite-Mg +# Enthalpy of formation: -1432.79 kcal/mol + -analytic 9.8888e+000 1.4320e-002 1.9418e+004 -1.5259e+001 -1.3716e+006 +# -Range: 0-300 + +Saponite-Na + Na.33Mg3Al.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 Na+ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O + log_k 26.3459 + -delta_H -201.401 kJ/mol # Calculated enthalpy of reaction Saponite-Na +# Enthalpy of formation: -1435.61 kcal/mol + -analytic -6.7611e+001 4.7327e-003 2.3586e+004 1.2868e+001 -1.6493e+006 +# -Range: 0-300 + +Sb + Sb +1.5000 H2O +0.7500 O2 = + 1.0000 Sb(OH)3 + log_k 52.7918 + -delta_H -335.931 kJ/mol # Calculated enthalpy of reaction Sb +# Enthalpy of formation: 0 kJ/mol + +Sb(OH)3 + Sb(OH)3 = + 1.0000 Sb(OH)3 + log_k -7.0953 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Sb2O3 + Sb2O3 +3.0000 H2O = + 2.0000 Sb(OH)3 + log_k -8.9600 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb2O3 +# Enthalpy of formation: 0 kcal/mol + -analytic 2.3982e+000 -7.6326e-005 -3.3787e+003 0.0000e+000 0.0000e+000 +# -Range: 0-300 + +Sb2O4 + Sb2O4 +3.0000 H2O = + 0.5000 O2 + 2.0000 Sb(OH)3 + log_k -39.6139 + -delta_H 211.121 kJ/mol # Calculated enthalpy of reaction Sb2O4 +# Enthalpy of formation: -907.251 kJ/mol + +Sb2O5 + Sb2O5 +3.0000 H2O = + 1.0000 O2 + 2.0000 Sb(OH)3 + log_k -46.9320 + -delta_H 269.763 kJ/mol # Calculated enthalpy of reaction Sb2O5 +# Enthalpy of formation: -971.96 kJ/mol + +Sb4O6(cubic) + Sb4O6 +6.0000 H2O = + 4.0000 Sb(OH)3 + log_k -19.6896 + -delta_H 59.898 kJ/mol # Calculated enthalpy of reaction Sb4O6(cubic) +# Enthalpy of formation: -1440.02 kJ/mol + +Sb4O6(orthorhombic) + Sb4O6 +6.0000 H2O = + 4.0000 Sb(OH)3 + log_k -17.0442 + -delta_H 37.314 kJ/mol # Calculated enthalpy of reaction Sb4O6(orthorhombic) +# Enthalpy of formation: -1417.44 kJ/mol + +SbBr3 + SbBr3 +3.0000 H2O = + 1.0000 Sb(OH)3 + 3.0000 Br- + 3.0000 H+ + log_k 1.0554 + -delta_H -21.5871 kJ/mol # Calculated enthalpy of reaction SbBr3 +# Enthalpy of formation: -259.197 kJ/mol + +SbCl3 + SbCl3 +3.0000 H2O = + 1.0000 Sb(OH)3 + 3.0000 Cl- + 3.0000 H+ + log_k 0.5878 + -delta_H -35.393 kJ/mol # Calculated enthalpy of reaction SbCl3 +# Enthalpy of formation: -382.12 kJ/mol + +Sc + Sc +3.0000 H+ +0.7500 O2 = + 1.0000 Sc+++ + 1.5000 H2O + log_k 167.2700 + -delta_H -1033.87 kJ/mol # Calculated enthalpy of reaction Sc +# Enthalpy of formation: 0 kJ/mol + -analytic -6.6922e+001 -2.9150e-002 5.4559e+004 2.4189e+001 8.5137e+002 +# -Range: 0-300 + +Scacchite + MnCl2 = + 1.0000 Mn++ + 2.0000 Cl- + log_k 8.7785 + -delta_H -73.4546 kJ/mol # Calculated enthalpy of reaction Scacchite +# Enthalpy of formation: -481.302 kJ/mol + -analytic -2.3476e+002 -8.2437e-002 9.0088e+003 9.6128e+001 1.4064e+002 +# -Range: 0-300 + +Schoepite + UO3:2H2O +2.0000 H+ = + 1.0000 UO2++ + 3.0000 H2O + log_k 4.8333 + -delta_H -50.415 kJ/mol # Calculated enthalpy of reaction Schoepite +# Enthalpy of formation: -1826.1 kJ/mol + -analytic 1.3645e+001 1.0884e-002 2.5412e+003 -8.3167e+000 3.9649e+001 +# -Range: 0-300 + +Schoepite-dehy(.393) + UO3:.393H2O +2.0000 H+ = + 1.0000 UO2++ + 1.3930 H2O + log_k 6.7243 + -delta_H -69.2728 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.393) +# Enthalpy of formation: -1347.9 kJ/mol + -analytic -5.6487e+001 -3.0358e-003 5.7044e+003 1.8179e+001 9.6887e+001 +# -Range: 0-200 + +Schoepite-dehy(.648) + UO3:.648H2O +2.0000 H+ = + 1.0000 UO2++ + 1.6480 H2O + log_k 6.2063 + -delta_H -65.4616 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.648) +# Enthalpy of formation: -1424.6 kJ/mol + -analytic -6.3010e+001 -3.0276e-003 5.8033e+003 2.0471e+001 9.8569e+001 +# -Range: 0-200 + +Schoepite-dehy(.85) + UO3:.85H2O +2.0000 H+ = + 1.0000 UO2++ + 1.8500 H2O + log_k 5.0970 + -delta_H -56.4009 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.85) +# Enthalpy of formation: -1491.4 kJ/mol + -analytic -6.7912e+001 -3.0420e-003 5.5690e+003 2.2323e+001 9.4593e+001 +# -Range: 0-200 + +Schoepite-dehy(.9) + UO3:.9H2O +2.0000 H+ = + 1.0000 UO2++ + 1.9000 H2O + log_k 5.0167 + -delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.9) +# Enthalpy of formation: -1506.3 kJ/mol + -analytic -1.5998e+001 -2.0144e-003 3.2910e+003 4.2751e+000 5.1358e+001 +# -Range: 0-300 + +Schoepite-dehy(1.0) + UO3:H2O +2.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + log_k 5.1031 + -delta_H -57.4767 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(1.0) +# Enthalpy of formation: -1533.2 kJ/mol + -analytic -7.2080e+001 -3.0503e-003 5.8024e+003 2.3695e+001 9.8557e+001 +# -Range: 0-200 + +Scolecite + CaAl2Si3O10:3H2O +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 3.0000 SiO2 + 7.0000 H2O + log_k 15.8767 + -delta_H -204.93 kJ/mol # Calculated enthalpy of reaction Scolecite +# Enthalpy of formation: -6048.92 kJ/mol + -analytic 5.0656e+001 -3.1485e-003 1.0574e+004 -2.5663e+001 -5.2769e+005 +# -Range: 0-300 + +Se + Se +1.0000 H2O +1.0000 O2 = + 1.0000 SeO3-- + 2.0000 H+ + log_k 26.1436 + -delta_H -211.221 kJ/mol # Calculated enthalpy of reaction Se +# Enthalpy of formation: 0 kJ/mol + -analytic -9.5144e+001 -6.5681e-002 1.0736e+004 4.2358e+001 1.6755e+002 +# -Range: 0-300 + +Se2O5 + Se2O5 +2.0000 H2O = + 1.0000 SeO3-- + 1.0000 SeO4-- + 4.0000 H+ + log_k 9.5047 + -delta_H -123.286 kJ/mol # Calculated enthalpy of reaction Se2O5 +# Enthalpy of formation: -98.8 kcal/mol + -analytic 1.1013e+002 -2.4491e-002 -5.6147e+002 -3.6960e+001 -9.5719e+000 +# -Range: 0-200 + +SeCl4 + SeCl4 +3.0000 H2O = + 1.0000 SeO3-- + 4.0000 Cl- + 6.0000 H+ + log_k 14.4361 + -delta_H -131.298 kJ/mol # Calculated enthalpy of reaction SeCl4 +# Enthalpy of formation: -45.1 kcal/mol + -analytic -4.0215e+002 -1.8323e-001 1.3074e+004 1.7267e+002 2.0413e+002 +# -Range: 0-300 + +SeO3 + SeO3 +1.0000 H2O = + 1.0000 SeO4-- + 2.0000 H+ + log_k 19.2015 + -delta_H -143.022 kJ/mol # Calculated enthalpy of reaction SeO3 +# Enthalpy of formation: -40.7 kcal/mol + -analytic -1.4199e+002 -6.4398e-002 9.5505e+003 5.9941e+001 1.4907e+002 +# -Range: 0-300 + +Sellaite + MgF2 = + 1.0000 Mg++ + 2.0000 F- + log_k -9.3843 + -delta_H -12.4547 kJ/mol # Calculated enthalpy of reaction Sellaite +# Enthalpy of formation: -1124.2 kJ/mol + -analytic -2.6901e+002 -8.5487e-002 6.8237e+003 1.0595e+002 1.0656e+002 +# -Range: 0-300 + +Sepiolite + Mg4Si6O15(OH)2:6H2O +8.0000 H+ = + 4.0000 Mg++ + 6.0000 SiO2 + 11.0000 H2O + log_k 30.4439 + -delta_H -157.339 kJ/mol # Calculated enthalpy of reaction Sepiolite +# Enthalpy of formation: -2418 kcal/mol + -analytic 1.8690e+001 4.7544e-002 2.6765e+004 -2.5301e+001 -2.6498e+006 +# -Range: 0-300 + +Shcherbinaite + V2O5 +2.0000 H+ = + 1.0000 H2O + 2.0000 VO2+ + log_k -1.4520 + -delta_H -34.7917 kJ/mol # Calculated enthalpy of reaction Shcherbinaite +# Enthalpy of formation: -1550.6 kJ/mol + -analytic -1.4791e+002 -2.2464e-002 6.6865e+003 5.2832e+001 1.0438e+002 +# -Range: 0-300 + +Si + Si +1.0000 O2 = + 1.0000 SiO2 + log_k 148.9059 + -delta_H -865.565 kJ/mol # Calculated enthalpy of reaction Si +# Enthalpy of formation: 0 kJ/mol + -analytic -5.7245e+002 -7.6302e-002 8.3516e+004 2.0045e+002 -2.8494e+006 +# -Range: 0-300 + +SiO2(am) + SiO2 = + 1.0000 SiO2 + log_k -2.7136 + -delta_H 20.0539 kJ/mol # Calculated enthalpy of reaction SiO2(am) +# Enthalpy of formation: -214.568 kcal/mol + -analytic 1.2109e+000 7.0767e-003 2.3634e+003 -3.4449e+000 -4.8591e+005 +# -Range: 0-300 + +Siderite + FeCO3 +1.0000 H+ = + 1.0000 Fe++ + 1.0000 HCO3- + log_k -0.1920 + -delta_H -32.5306 kJ/mol # Calculated enthalpy of reaction Siderite +# Enthalpy of formation: -179.173 kcal/mol + -analytic -1.5990e+002 -4.9361e-002 5.4947e+003 6.3032e+001 8.5787e+001 +# -Range: 0-300 + +Sillimanite + Al2SiO5 +6.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 3.0000 H2O + log_k 16.3080 + -delta_H -238.442 kJ/mol # Calculated enthalpy of reaction Sillimanite +# Enthalpy of formation: -615.099 kcal/mol + -analytic -7.1610e+001 -3.2196e-002 1.2493e+004 2.2449e+001 1.9496e+002 +# -Range: 0-300 + +Sklodowskite + Mg(H3O)2(UO2)2(SiO4)2:4H2O +6.0000 H+ = + 1.0000 Mg++ + 2.0000 SiO2 + 2.0000 UO2++ + 10.0000 H2O + log_k 13.7915 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sklodowskite +# Enthalpy of formation: 0 kcal/mol + +Sm + Sm +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Sm++ + log_k 133.1614 + -delta_H -783.944 kJ/mol # Calculated enthalpy of reaction Sm +# Enthalpy of formation: 0 kJ/mol + -analytic -7.1599e+001 -2.0083e-002 4.2693e+004 2.7291e+001 6.6621e+002 +# -Range: 0-300 + +Sm(OH)3 + Sm(OH)3 +3.0000 H+ = + 1.0000 Sm+++ + 3.0000 H2O + log_k 16.4852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Sm(OH)3(am) + Sm(OH)3 +3.0000 H+ = + 1.0000 Sm+++ + 3.0000 H2O + log_k 18.5852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Sm2(CO3)3 + Sm2(CO3)3 +3.0000 H+ = + 2.0000 Sm+++ + 3.0000 HCO3- + log_k -3.5136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Sm2(SO4)3 + Sm2(SO4)3 = + 2.0000 Sm+++ + 3.0000 SO4-- + log_k -9.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(SO4)3 +# Enthalpy of formation: 0 kcal/mol + +Sm2O3 + Sm2O3 +6.0000 H+ = + 2.0000 Sm+++ + 3.0000 H2O + log_k 42.9000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2O3 +# Enthalpy of formation: 0 kcal/mol + +SmF3:.5H2O + SmF3:.5H2O = + 0.5000 H2O + 1.0000 Sm+++ + 3.0000 F- + log_k -17.5000 + -delta_H 0 # Not possible to calculate enthalpy of reaction SmF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +SmPO4:10H2O + SmPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Sm+++ + 10.0000 H2O + log_k -12.1782 + -delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Smectite-high-Fe-Mg +# Ca.025Na.1K.2Fe++.5Fe+++.2Mg1.15Al1.25Si3.5H2O12 +8.0000 H+ = + 0.0250 Ca++ + 0.1000 Na+ + 0.2000 Fe+++ + 0.2000 K+ + 0.5000 Fe++ + 1.1500 Mg++ + 1.2500 Al+++ + 3.5000 SiO2 + 5.0000 H2O + Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 +8.0000 H+ = + 0.0250 Ca++ + 0.1000 Na+ + 0.2000 Fe+++ + 0.2000 K+ + 0.5000 Fe++ + 1.1500 Mg++ + 1.2500 Al+++ + 3.5000 SiO2 + 5.0000 H2O + log_k 17.4200 + -delta_H -199.841 kJ/mol # Calculated enthalpy of reaction Smectite-high-Fe-Mg +# Enthalpy of formation: -1351.39 kcal/mol + -analytic -9.6102e+000 1.2551e-003 1.8157e+004 -7.9862e+000 -1.3005e+006 +# -Range: 0-300 + +Smectite-low-Fe-Mg +# Ca.02Na.15K.2Fe++.29Fe+++.16Mg.9Al1.25Si3.75H2O1 +7.0000 H+ = + 0.0200 Ca++ + 0.1500 Na+ + 0.1600 Fe+++ + 0.2000 K+ + 0.2900 Fe++ + 0.9000 Mg++ + 1.2500 Al+++ + 3.7500 SiO2 + 4.5000 H2O + Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 +7.0000 H+ = + 0.0200 Ca++ + 0.1500 Na+ + 0.1600 Fe+++ + 0.2000 K+ + 0.2900 Fe++ + 0.9000 Mg++ + 1.2500 Al+++ + 3.7500 SiO2 + 4.5000 H2O + log_k 11.0405 + -delta_H -144.774 kJ/mol # Calculated enthalpy of reaction Smectite-low-Fe-Mg +# Enthalpy of formation: -1352.12 kcal/mol + -analytic -1.7003e+001 6.9848e-003 1.8359e+004 -6.8896e+000 -1.6637e+006 +# -Range: 0-300 + +Smithsonite + ZnCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Zn++ + log_k 0.4633 + -delta_H -30.5348 kJ/mol # Calculated enthalpy of reaction Smithsonite +# Enthalpy of formation: -194.26 kcal/mol + -analytic -1.6452e+002 -5.0231e-002 5.5925e+003 6.5139e+001 8.7314e+001 +# -Range: 0-300 + +Sn + Sn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Sn++ + log_k 47.8615 + -delta_H -288.558 kJ/mol # Calculated enthalpy of reaction Sn +# Enthalpy of formation: 0 kcal/mol + -analytic -1.3075e+002 -3.3807e-002 1.9548e+004 5.0382e+001 -1.3868e+005 +# -Range: 0-300 + +Sn(OH)2 + Sn(OH)2 +2.0000 H+ = + 1.0000 Sn++ + 2.0000 H2O + log_k 1.8400 + -delta_H -19.6891 kJ/mol # Calculated enthalpy of reaction Sn(OH)2 +# Enthalpy of formation: -560.774 kJ/mol + -analytic -6.1677e+001 -5.3258e-003 3.3656e+003 2.1748e+001 5.7174e+001 +# -Range: 0-200 + +Sn(SO4)2 + Sn(SO4)2 = + 1.0000 Sn++++ + 2.0000 SO4-- + log_k 16.0365 + -delta_H -159.707 kJ/mol # Calculated enthalpy of reaction Sn(SO4)2 +# Enthalpy of formation: -389.4 kcal/mol + -analytic 1.7787e+001 -5.1758e-002 3.7671e+003 4.1861e-001 6.3965e+001 +# -Range: 0-200 + +Sn3S4 + Sn3S4 +4.0000 H+ = + 1.0000 Sn++++ + 2.0000 Sn++ + 4.0000 HS- + log_k -61.9790 + -delta_H 318.524 kJ/mol # Calculated enthalpy of reaction Sn3S4 +# Enthalpy of formation: -88.5 kcal/mol + -analytic -8.1325e+001 -7.4589e-002 -1.7953e+004 4.1138e+001 -3.0484e+002 +# -Range: 0-200 + +SnBr2 + SnBr2 = + 1.0000 Sn++ + 2.0000 Br- + log_k -1.4369 + -delta_H 8.24248 kJ/mol # Calculated enthalpy of reaction SnBr2 +# Enthalpy of formation: -62.15 kcal/mol + -analytic 2.5384e+001 -1.7350e-002 -2.6653e+003 -5.1400e+000 -4.5269e+001 +# -Range: 0-200 + +SnBr4 + SnBr4 = + 1.0000 Sn++++ + 4.0000 Br- + log_k 11.1272 + -delta_H -78.3763 kJ/mol # Calculated enthalpy of reaction SnBr4 +# Enthalpy of formation: -377.391 kJ/mol + -analytic 1.3516e+001 -5.5193e-002 -8.1888e+001 5.7935e+000 -1.3940e+000 +# -Range: 0-200 + +SnCl2 + SnCl2 = + 1.0000 Sn++ + 2.0000 Cl- + log_k 0.3225 + -delta_H -11.9913 kJ/mol # Calculated enthalpy of reaction SnCl2 +# Enthalpy of formation: -79.1 kcal/mol + -analytic 7.9717e+000 -2.1475e-002 -1.1676e+003 1.0749e+000 -1.9829e+001 +# -Range: 0-200 + +SnSO4 + SnSO4 = + 1.0000 SO4-- + 1.0000 Sn++ + log_k -23.9293 + -delta_H 96.232 kJ/mol # Calculated enthalpy of reaction SnSO4 +# Enthalpy of formation: -242.5 kcal/mol + -analytic 3.0046e+001 -1.4238e-002 -7.5915e+003 -9.8122e+000 -1.2892e+002 +# -Range: 0-200 + +SnSe + SnSe = + 1.0000 Se-- + 1.0000 Sn++ + log_k -32.9506 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnSe +# Enthalpy of formation: -21.2 kcal/mol + -analytic 4.2342e+000 9.5462e-004 -8.0009e+003 -4.2997e+000 -1.3587e+002 +# -Range: 0-200 + +SnSe2 + SnSe2 = + 1.0000 Sn++++ + 2.0000 Se-- + log_k -66.6570 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnSe2 +# Enthalpy of formation: -29.8 kcal/mol + -analytic -3.6819e+001 -2.0966e-002 -1.5197e+004 1.1070e+001 -2.5806e+002 +# -Range: 0-200 + +Soddyite + (UO2)2SiO4:2H2O +4.0000 H+ = + 1.0000 SiO2 + 2.0000 UO2++ + 4.0000 H2O + log_k 0.3920 + -delta_H 0 # Not possible to calculate enthalpy of reaction Soddyite +# Enthalpy of formation: 0 kcal/mol + +Sphaerocobaltite + CoCO3 +1.0000 H+ = + 1.0000 Co++ + 1.0000 HCO3- + log_k -0.2331 + -delta_H -30.7064 kJ/mol # Calculated enthalpy of reaction Sphaerocobaltite +# Enthalpy of formation: -171.459 kcal/mol + -analytic -1.5709e+002 -4.8957e-002 5.3158e+003 6.2075e+001 8.2995e+001 +# -Range: 0-300 + +Sphalerite + ZnS +1.0000 H+ = + 1.0000 HS- + 1.0000 Zn++ + log_k -11.4400 + -delta_H 35.5222 kJ/mol # Calculated enthalpy of reaction Sphalerite +# Enthalpy of formation: -49 kcal/mol + -analytic -1.5497e+002 -4.8953e-002 1.7850e+003 6.1472e+001 2.7899e+001 +# -Range: 0-300 + +Spinel + Al2MgO4 +8.0000 H+ = + 1.0000 Mg++ + 2.0000 Al+++ + 4.0000 H2O + log_k 37.6295 + -delta_H -398.108 kJ/mol # Calculated enthalpy of reaction Spinel +# Enthalpy of formation: -546.847 kcal/mol + -analytic -3.3895e+002 -8.3595e-002 2.9251e+004 1.2260e+002 4.5654e+002 +# -Range: 0-300 + +Spinel-Co + Co3O4 +8.0000 H+ = + 1.0000 Co++ + 2.0000 Co+++ + 4.0000 H2O + log_k -6.4852 + -delta_H -126.415 kJ/mol # Calculated enthalpy of reaction Spinel-Co +# Enthalpy of formation: -891 kJ/mol + -analytic -3.2239e+002 -8.0782e-002 1.4635e+004 1.1755e+002 2.2846e+002 +# -Range: 0-300 + +Spodumene + LiAlSi2O6 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Li+ + 2.0000 H2O + 2.0000 SiO2 + log_k 6.9972 + -delta_H -89.1817 kJ/mol # Calculated enthalpy of reaction Spodumene +# Enthalpy of formation: -3054.75 kJ/mol + -analytic -9.8111e+000 2.1191e-003 9.6920e+003 -3.0484e+000 -7.8822e+005 +# -Range: 0-300 + +Sr + Sr +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Sr++ + log_k 141.7816 + -delta_H -830.679 kJ/mol # Calculated enthalpy of reaction Sr +# Enthalpy of formation: 0 kJ/mol + -analytic -1.6271e+002 -3.1212e-002 5.1520e+004 5.9178e+001 -4.8390e+005 +# -Range: 0-300 + +Sr(NO3)2 + Sr(NO3)2 = + 1.0000 Sr++ + 2.0000 NO3- + log_k 1.1493 + -delta_H 13.7818 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2 +# Enthalpy of formation: -978.311 kJ/mol + -analytic 2.8914e+000 -1.2487e-002 -1.4872e+003 2.8124e+000 -2.5256e+001 +# -Range: 0-200 + +Sr(NO3)2:4H2O + Sr(NO3)2:4H2O = + 1.0000 Sr++ + 2.0000 NO3- + 4.0000 H2O + log_k 0.6976 + -delta_H 47.9045 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2:4H2O +# Enthalpy of formation: -2155.79 kJ/mol + -analytic -8.4518e+001 -9.1155e-003 1.0856e+003 3.4061e+001 1.8464e+001 +# -Range: 0-200 + +Sr(OH)2 + Sr(OH)2 +2.0000 H+ = + 1.0000 Sr++ + 2.0000 H2O + log_k 27.5229 + -delta_H -153.692 kJ/mol # Calculated enthalpy of reaction Sr(OH)2 +# Enthalpy of formation: -968.892 kJ/mol + -analytic -5.1871e+001 -2.9123e-003 1.0175e+004 1.8643e+001 1.7280e+002 +# -Range: 0-200 + +Sr2SiO4 + Sr2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Sr++ + log_k 42.8076 + -delta_H -244.583 kJ/mol # Calculated enthalpy of reaction Sr2SiO4 +# Enthalpy of formation: -2306.61 kJ/mol + -analytic 3.0319e+001 2.0204e-003 1.2729e+004 -1.1584e+001 -1.9480e+005 +# -Range: 0-300 + +Sr3(AsO4)2 + Sr3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Sr++ + log_k 20.6256 + -delta_H -152.354 kJ/mol # Calculated enthalpy of reaction Sr3(AsO4)2 +# Enthalpy of formation: -3319.49 kJ/mol + -analytic -8.4749e+001 -2.9367e-002 9.5849e+003 3.3126e+001 1.6279e+002 +# -Range: 0-200 + +SrBr2 + SrBr2 = + 1.0000 Sr++ + 2.0000 Br- + log_k 13.1128 + -delta_H -75.106 kJ/mol # Calculated enthalpy of reaction SrBr2 +# Enthalpy of formation: -718.808 kJ/mol + -analytic -1.8512e+002 -7.2423e-002 7.6861e+003 7.8401e+001 1.1999e+002 +# -Range: 0-300 + +SrBr2:6H2O + SrBr2:6H2O = + 1.0000 Sr++ + 2.0000 Br- + 6.0000 H2O + log_k 3.6678 + -delta_H 23.367 kJ/mol # Calculated enthalpy of reaction SrBr2:6H2O +# Enthalpy of formation: -2532.31 kJ/mol + -analytic -2.2470e+002 -6.7920e-002 4.9432e+003 9.3758e+001 7.7200e+001 +# -Range: 0-300 + +SrBr2:H2O + SrBr2:H2O = + 1.0000 H2O + 1.0000 Sr++ + 2.0000 Br- + log_k 9.6057 + -delta_H -47.5853 kJ/mol # Calculated enthalpy of reaction SrBr2:H2O +# Enthalpy of formation: -1032.17 kJ/mol + -analytic -1.9103e+002 -7.1402e-002 6.6358e+003 8.0673e+001 1.0360e+002 +# -Range: 0-300 + +SrCl2 + SrCl2 = + 1.0000 Sr++ + 2.0000 Cl- + log_k 7.9389 + -delta_H -55.0906 kJ/mol # Calculated enthalpy of reaction SrCl2 +# Enthalpy of formation: -829.976 kJ/mol + -analytic -2.0097e+002 -7.6193e-002 7.0396e+003 8.4050e+001 1.0991e+002 +# -Range: 0-300 + +SrCl2:2H2O + SrCl2:2H2O = + 1.0000 Sr++ + 2.0000 Cl- + 2.0000 H2O + log_k 3.3248 + -delta_H -17.7313 kJ/mol # Calculated enthalpy of reaction SrCl2:2H2O +# Enthalpy of formation: -1439.01 kJ/mol + -analytic -2.1551e+002 -7.4349e-002 5.9400e+003 8.9330e+001 9.2752e+001 +# -Range: 0-300 + +SrCl2:6H2O + SrCl2:6H2O = + 1.0000 Sr++ + 2.0000 Cl- + 6.0000 H2O + log_k 1.5038 + -delta_H 24.6964 kJ/mol # Calculated enthalpy of reaction SrCl2:6H2O +# Enthalpy of formation: -2624.79 kJ/mol + -analytic -1.3225e+002 -1.8260e-002 3.7077e+003 5.1224e+001 6.3008e+001 +# -Range: 0-200 + +SrCl2:H2O + SrCl2:H2O = + 1.0000 H2O + 1.0000 Sr++ + 2.0000 Cl- + log_k 4.7822 + -delta_H -33.223 kJ/mol # Calculated enthalpy of reaction SrCl2:H2O +# Enthalpy of formation: -1137.68 kJ/mol + -analytic -2.1825e+002 -7.7851e-002 6.5957e+003 9.0555e+001 1.0298e+002 +# -Range: 0-300 + +SrCrO4 + SrCrO4 = + 1.0000 CrO4-- + 1.0000 Sr++ + log_k -3.8849 + -delta_H -1.73636 kJ/mol # Calculated enthalpy of reaction SrCrO4 +# Enthalpy of formation: -341.855 kcal/mol + -analytic 2.3424e+001 -1.5589e-002 -2.1393e+003 -6.2628e+000 -3.6337e+001 +# -Range: 0-200 + +SrF2 + SrF2 = + 1.0000 Sr++ + 2.0000 F- + log_k -8.5400 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrF2 +# Enthalpy of formation: 0 kcal/mol + +SrHPO4 + SrHPO4 = + 1.0000 HPO4-- + 1.0000 Sr++ + log_k -6.2416 + -delta_H -19.7942 kJ/mol # Calculated enthalpy of reaction SrHPO4 +# Enthalpy of formation: -1823.19 kJ/mol + -analytic 5.4057e+000 -1.8533e-002 -8.2021e+002 -1.3667e+000 -1.3930e+001 +# -Range: 0-200 + +SrI2 + SrI2 = + 1.0000 Sr++ + 2.0000 I- + log_k 19.2678 + -delta_H -103.218 kJ/mol # Calculated enthalpy of reaction SrI2 +# Enthalpy of formation: -561.494 kJ/mol + -analytic -1.8168e+002 -7.2083e-002 9.0759e+003 7.7577e+001 1.4167e+002 +# -Range: 0-300 + +SrO + SrO +2.0000 H+ = + 1.0000 H2O + 1.0000 Sr++ + log_k 41.8916 + -delta_H -243.875 kJ/mol # Calculated enthalpy of reaction SrO +# Enthalpy of formation: -592.871 kJ/mol + -analytic -5.8463e+001 -1.4240e-002 1.4417e+004 2.2725e+001 2.2499e+002 +# -Range: 0-300 + +SrS + SrS +1.0000 H+ = + 1.0000 HS- + 1.0000 Sr++ + log_k 14.7284 + -delta_H -93.3857 kJ/mol # Calculated enthalpy of reaction SrS +# Enthalpy of formation: -473.63 kJ/mol + -analytic -1.3048e+002 -4.4837e-002 7.8429e+003 5.3442e+001 1.2242e+002 +# -Range: 0-300 + +SrSeO4 + SrSeO4 = + 1.0000 SeO4-- + 1.0000 Sr++ + log_k -4.4000 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrSeO4 +# Enthalpy of formation: 0 kcal/mol + +SrSiO3 + SrSiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 SiO2 + 1.0000 Sr++ + log_k 14.8438 + -delta_H -79.6112 kJ/mol # Calculated enthalpy of reaction SrSiO3 +# Enthalpy of formation: -1634.83 kJ/mol + -analytic 2.2592e+001 6.0821e-003 5.9982e+003 -1.0213e+001 -3.9529e+005 +# -Range: 0-300 + +SrUO4(alpha) + SrUO4 +4.0000 H+ = + 1.0000 Sr++ + 1.0000 UO2++ + 2.0000 H2O + log_k 19.1650 + -delta_H -151.984 kJ/mol # Calculated enthalpy of reaction SrUO4(alpha) +# Enthalpy of formation: -1989.6 kJ/mol + -analytic -7.4169e+001 -1.6686e-002 9.8721e+003 2.6345e+001 1.5407e+002 +# -Range: 0-300 + +SrZrO3 + SrZrO3 +4.0000 H+ = + 1.0000 H2O + 1.0000 Sr++ + 1.0000 Zr(OH)2++ + log_k -131.4664 + -delta_H 706.983 kJ/mol # Calculated enthalpy of reaction SrZrO3 +# Enthalpy of formation: -629.677 kcal/mol + -analytic -5.8512e+001 -9.5738e-003 -3.5254e+004 1.9459e+001 -5.9865e+002 +# -Range: 0-200 + +Starkeyite + MgSO4:4H2O = + 1.0000 Mg++ + 1.0000 SO4-- + 4.0000 H2O + log_k -0.9999 + -delta_H 0 # Not possible to calculate enthalpy of reaction Starkeyite +# Enthalpy of formation: 0 kcal/mol + +Stibnite + Sb2S3 +6.0000 H2O = + 2.0000 Sb(OH)3 + 3.0000 H+ + 3.0000 HS- + log_k -53.1100 + -delta_H 0 # Not possible to calculate enthalpy of reaction Stibnite +# Enthalpy of formation: 0 kcal/mol + -analytic 2.5223e+001 -5.9186e-002 -2.0860e+004 3.6892e+000 -3.2551e+002 +# -Range: 0-300 + +Stilbite + Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O +8.7200 H+ = + 0.0060 K+ + 0.1360 Na+ + 1.0190 Ca++ + 2.1800 Al+++ + 6.8200 SiO2 + 11.6900 H2O + log_k 1.0545 + -delta_H -83.0019 kJ/mol # Calculated enthalpy of reaction Stilbite +# Enthalpy of formation: -11005.7 kJ/mol + -analytic -2.4483e+001 3.0987e-002 2.8013e+004 -1.5802e+001 -3.4491e+006 +# -Range: 0-300 + +Stilleite + ZnSe = + 1.0000 Se-- + 1.0000 Zn++ + log_k -23.9693 + -delta_H 0 # Not possible to calculate enthalpy of reaction Stilleite +# Enthalpy of formation: -37.97 kcal/mol + -analytic -6.1948e+001 -1.7004e-002 -2.4498e+003 2.0712e+001 -3.8209e+001 +# -Range: 0-300 + +Strengite + FePO4:2H2O +1.0000 H+ = + 1.0000 Fe+++ + 1.0000 HPO4-- + 2.0000 H2O + log_k -11.3429 + -delta_H -37.107 kJ/mol # Calculated enthalpy of reaction Strengite +# Enthalpy of formation: -1876.23 kJ/mol + -analytic -2.7752e+002 -9.4014e-002 7.6862e+003 1.0846e+002 1.2002e+002 +# -Range: 0-300 + +Strontianite + SrCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Sr++ + log_k -0.3137 + -delta_H -8.23411 kJ/mol # Calculated enthalpy of reaction Strontianite +# Enthalpy of formation: -294.6 kcal/mol + -analytic -1.3577e+002 -4.4884e-002 3.5729e+003 5.5296e+001 5.5791e+001 +# -Range: 0-300 + +Sulfur from J.Thom + S + H2O = 0.5H+ + 0.25SO4-- + 0.75H2S + log_k -5.20733 + -analytic -7.22926e1 -1.87320e-2 7.37125e2 2.83697e1 -1.00039e2 + +Sylvite + KCl = + 1.0000 Cl- + 1.0000 K+ + log_k 0.8459 + -delta_H 17.4347 kJ/mol # Calculated enthalpy of reaction Sylvite +# Enthalpy of formation: -104.37 kcal/mol + -analytic -8.1204e+001 -3.3074e-002 8.2819e+002 3.6014e+001 1.2947e+001 +# -Range: 0-300 + +Syngenite + K2Ca(SO4)2:H2O = + 1.0000 Ca++ + 1.0000 H2O + 2.0000 K+ + 2.0000 SO4-- + log_k -7.6001 + -delta_H 0 # Not possible to calculate enthalpy of reaction Syngenite +# Enthalpy of formation: 0 kcal/mol + +Tachyhydrite + Mg2CaCl6:12H2O = + 1.0000 Ca++ + 2.0000 Mg++ + 6.0000 Cl- + 12.0000 H2O + log_k 17.1439 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tachyhydrite +# Enthalpy of formation: 0 kcal/mol + +Talc + Mg3Si4O10(OH)2 +6.0000 H+ = + 3.0000 Mg++ + 4.0000 H2O + 4.0000 SiO2 + log_k 21.1383 + -delta_H -148.737 kJ/mol # Calculated enthalpy of reaction Talc +# Enthalpy of formation: -1410.92 kcal/mol + -analytic 1.1164e+001 2.4724e-002 1.9810e+004 -1.7568e+001 -1.8241e+006 +# -Range: 0-300 + +Tarapacaite + K2CrO4 = + 1.0000 CrO4-- + 2.0000 K+ + log_k -0.4037 + -delta_H 17.8238 kJ/mol # Calculated enthalpy of reaction Tarapacaite +# Enthalpy of formation: -335.4 kcal/mol + -analytic 2.7953e+001 -1.0863e-002 -2.7589e+003 -6.4154e+000 -4.6859e+001 +# -Range: 0-200 + +Tb + Tb +3.0000 H+ +0.7500 O2 = + 1.0000 Tb+++ + 1.5000 H2O + log_k 181.4170 + -delta_H -1117.97 kJ/mol # Calculated enthalpy of reaction Tb +# Enthalpy of formation: 0 kJ/mol + -analytic -5.2354e+001 -2.6920e-002 5.8391e+004 1.8555e+001 9.1115e+002 +# -Range: 0-300 + +Tb(OH)3 + Tb(OH)3 +3.0000 H+ = + 1.0000 Tb+++ + 3.0000 H2O + log_k 15.6852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Tb(OH)3(am) + Tb(OH)3 +3.0000 H+ = + 1.0000 Tb+++ + 3.0000 H2O + log_k 18.7852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Tb2(CO3)3 + Tb2(CO3)3 +3.0000 H+ = + 2.0000 Tb+++ + 3.0000 HCO3- + log_k -3.2136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Tb2O3 + Tb2O3 +6.0000 H+ = + 2.0000 Tb+++ + 3.0000 H2O + log_k 47.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb2O3 +# Enthalpy of formation: 0 kcal/mol + +TbF3:.5H2O + TbF3:.5H2O = + 0.5000 H2O + 1.0000 Tb+++ + 3.0000 F- + log_k -16.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction TbF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +TbPO4:10H2O + TbPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Tb+++ + 10.0000 H2O + log_k -11.9782 + -delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Tc + Tc +1.7500 O2 +0.5000 H2O = + 1.0000 H+ + 1.0000 TcO4- + log_k 93.5811 + -delta_H -552.116 kJ/mol # Calculated enthalpy of reaction Tc +# Enthalpy of formation: 0 kJ/mol + -analytic 2.2670e+001 -1.2050e-002 3.0174e+004 -8.4053e+000 -5.2577e+005 +# -Range: 0-300 + +Tc(OH)2 + Tc(OH)2 +3.0000 H+ +0.2500 O2 = + 1.0000 Tc+++ + 2.5000 H2O + log_k 5.2714 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)2 +# Enthalpy of formation: 0 kcal/mol + +Tc(OH)3 + Tc(OH)3 +3.0000 H+ = + 1.0000 Tc+++ + 3.0000 H2O + log_k -9.2425 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Tc2O7 + Tc2O7 +1.0000 H2O = + 2.0000 H+ + 2.0000 TcO4- + log_k 13.1077 + -delta_H -26.5357 kJ/mol # Calculated enthalpy of reaction Tc2O7 +# Enthalpy of formation: -1120.16 kJ/mol + -analytic 8.7535e+001 1.5366e-002 -1.1919e+003 -3.0317e+001 -2.0271e+001 +# -Range: 0-200 + +Tc2S7 + Tc2S7 +8.0000 H2O = + 2.0000 TcO4- + 7.0000 HS- + 9.0000 H+ + log_k -230.2410 + -delta_H 1356.41 kJ/mol # Calculated enthalpy of reaction Tc2S7 +# Enthalpy of formation: -615 kJ/mol + -analytic 2.4560e+002 -4.3355e-002 -8.4192e+004 -7.2967e+001 -1.4298e+003 +# -Range: 0-200 + +Tc3O4 + Tc3O4 +9.0000 H+ +0.2500 O2 = + 3.0000 Tc+++ + 4.5000 H2O + log_k -19.2271 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc3O4 +# Enthalpy of formation: 0 kcal/mol + +Tc4O7 + Tc4O7 +10.0000 H+ = + 2.0000 Tc+++ + 2.0000 TcO++ + 5.0000 H2O + log_k -26.0149 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc4O7 +# Enthalpy of formation: 0 kcal/mol + +TcO2:2H2O(am) + TcO2:2H2O +2.0000 H+ = + 1.0000 TcO++ + 3.0000 H2O + log_k -4.2319 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO2:2H2O(am) +# Enthalpy of formation: 0 kcal/mol + +TcO3 + TcO3 +1.0000 H2O = + 1.0000 TcO4-- + 2.0000 H+ + log_k -23.1483 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO3 +# Enthalpy of formation: -540 kJ/mol + +TcOH + TcOH +3.0000 H+ +0.5000 O2 = + 1.0000 Tc+++ + 2.0000 H2O + log_k 24.9009 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcOH +# Enthalpy of formation: 0 kcal/mol + +TcS2 + TcS2 +1.0000 H2O = + 1.0000 TcO++ + 2.0000 HS- + log_k -65.9742 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcS2 +# Enthalpy of formation: -224 kJ/mol + +TcS3 + TcS3 +4.0000 H2O = + 1.0000 TcO4-- + 3.0000 HS- + 5.0000 H+ + log_k -119.5008 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcS3 +# Enthalpy of formation: -276 kJ/mol + +Tenorite + CuO +2.0000 H+ = + 1.0000 Cu++ + 1.0000 H2O + log_k 7.6560 + -delta_H -64.5047 kJ/mol # Calculated enthalpy of reaction Tenorite +# Enthalpy of formation: -37.2 kcal/mol + -analytic -8.9899e+001 -1.8886e-002 6.0346e+003 3.3517e+001 9.4191e+001 +# -Range: 0-300 + +Tephroite + Mn2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Mn++ + log_k 23.0781 + -delta_H -160.1 kJ/mol # Calculated enthalpy of reaction Tephroite +# Enthalpy of formation: -1730.47 kJ/mol + -analytic -3.2440e+001 -1.1023e-002 8.8910e+003 1.1691e+001 1.3875e+002 +# -Range: 0-300 + +Th + Th +4.0000 H+ +1.0000 O2 = + 1.0000 Th++++ + 2.0000 H2O + log_k 209.6028 + -delta_H -1328.56 kJ/mol # Calculated enthalpy of reaction Th +# Enthalpy of formation: 0 kJ/mol + -analytic -2.8256e+001 -1.1963e-002 6.8870e+004 4.2068e+000 1.0747e+003 +# -Range: 0-300 + +Th(NO3)4:5H2O + Th(NO3)4:5H2O = + 1.0000 Th++++ + 4.0000 NO3- + 5.0000 H2O + log_k 1.7789 + -delta_H -18.1066 kJ/mol # Calculated enthalpy of reaction Th(NO3)4:5H2O +# Enthalpy of formation: -3007.35 kJ/mol + -analytic -1.2480e+002 -2.0405e-002 5.1601e+003 4.6613e+001 8.7669e+001 +# -Range: 0-200 + +Th(OH)4 + Th(OH)4 +4.0000 H+ = + 1.0000 Th++++ + 4.0000 H2O + log_k 9.6543 + -delta_H -140.336 kJ/mol # Calculated enthalpy of reaction Th(OH)4 +# Enthalpy of formation: -423.527 kcal/mol + -analytic -1.4031e+002 -9.2493e-003 1.2345e+004 4.4990e+001 2.0968e+002 +# -Range: 0-200 + +Th(SO4)2 + Th(SO4)2 = + 1.0000 Th++++ + 2.0000 SO4-- + log_k -20.3006 + -delta_H -46.1064 kJ/mol # Calculated enthalpy of reaction Th(SO4)2 +# Enthalpy of formation: -2542.12 kJ/mol + -analytic -8.4525e+000 -3.5442e-002 0.0000e+000 0.0000e+000 -1.1540e+005 +# -Range: 0-200 + +Th2S3 + Th2S3 +5.0000 H+ +0.5000 O2 = + 1.0000 H2O + 2.0000 Th++++ + 3.0000 HS- + log_k 95.2290 + -delta_H -783.243 kJ/mol # Calculated enthalpy of reaction Th2S3 +# Enthalpy of formation: -1082.89 kJ/mol + -analytic -3.2969e+002 -1.1090e-001 4.6877e+004 1.2152e+002 7.3157e+002 +# -Range: 0-300 + +Th2Se3 + Th2Se3 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 2.0000 Th++++ + 3.0000 Se-- + log_k 59.1655 + -delta_H 0 # Not possible to calculate enthalpy of reaction Th2Se3 +# Enthalpy of formation: -224 kcal/mol + -analytic -1.0083e+001 6.0240e-003 3.4039e+004 -1.8884e+001 5.7804e+002 +# -Range: 0-200 + +Th7S12 + Th7S12 +16.0000 H+ +1.0000 O2 = + 2.0000 H2O + 7.0000 Th++++ + 12.0000 HS- + log_k 204.0740 + -delta_H -1999.4 kJ/mol # Calculated enthalpy of reaction Th7S12 +# Enthalpy of formation: -4136.58 kJ/mol + -analytic -2.1309e+002 -1.4149e-001 9.8550e+004 5.2042e+001 1.6736e+003 +# -Range: 0-200 + +ThBr4 + ThBr4 = + 1.0000 Th++++ + 4.0000 Br- + log_k 34.0803 + -delta_H -290.23 kJ/mol # Calculated enthalpy of reaction ThBr4 +# Enthalpy of formation: -964.803 kJ/mol + -analytic 2.9902e+001 -3.3109e-002 1.0988e+004 -9.2209e+000 1.8657e+002 +# -Range: 0-200 + +ThCl4 + ThCl4 = + 1.0000 Th++++ + 4.0000 Cl- + log_k 23.8491 + -delta_H -251.094 kJ/mol # Calculated enthalpy of reaction ThCl4 +# Enthalpy of formation: -283.519 kcal/mol + -analytic -5.9340e+000 -4.1640e-002 9.8623e+003 3.6804e+000 1.6748e+002 +# -Range: 0-200 + +ThF4 + ThF4 = + 1.0000 Th++++ + 4.0000 F- + log_k -29.9946 + -delta_H -12.6733 kJ/mol # Calculated enthalpy of reaction ThF4 +# Enthalpy of formation: -501.371 kcal/mol + -analytic -4.2622e+002 -1.4222e-001 9.4201e+003 1.6446e+002 1.4712e+002 +# -Range: 0-300 + +ThF4:2.5H2O + ThF4:2.5H2O = + 1.0000 Th++++ + 2.5000 H2O + 4.0000 F- + log_k -31.8568 + -delta_H 22.6696 kJ/mol # Calculated enthalpy of reaction ThF4:2.5H2O +# Enthalpy of formation: -2847.68 kJ/mol + -analytic -1.1284e+002 -4.5422e-002 -2.5781e+002 3.8547e+001 -4.3396e+000 +# -Range: 0-200 + +ThI4 + ThI4 = + 1.0000 Th++++ + 4.0000 I- + log_k 45.1997 + -delta_H -332.818 kJ/mol # Calculated enthalpy of reaction ThI4 +# Enthalpy of formation: -663.811 kJ/mol + -analytic 1.4224e+000 -4.0379e-002 1.4193e+004 3.3137e+000 2.4102e+002 +# -Range: 0-200 + +ThS + ThS +3.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 HS- + 1.0000 Th++++ + log_k 96.0395 + -delta_H -669.906 kJ/mol # Calculated enthalpy of reaction ThS +# Enthalpy of formation: -394.993 kJ/mol + -analytic -1.3919e+001 -1.2372e-002 3.3883e+004 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +ThS2 + ThS2 +2.0000 H+ = + 1.0000 Th++++ + 2.0000 HS- + log_k 10.7872 + -delta_H -175.369 kJ/mol # Calculated enthalpy of reaction ThS2 +# Enthalpy of formation: -625.867 kJ/mol + -analytic -3.7691e+001 -2.3714e-002 8.4673e+003 1.0970e+001 1.4380e+002 +# -Range: 0-200 + +Thenardite + Na2SO4 = + 1.0000 SO4-- + 2.0000 Na+ + log_k -0.3091 + -delta_H -2.33394 kJ/mol # Calculated enthalpy of reaction Thenardite +# Enthalpy of formation: -1387.87 kJ/mol + -analytic -2.1202e+002 -7.1613e-002 5.1083e+003 8.7244e+001 7.9773e+001 +# -Range: 0-300 + +Thermonatrite + Na2CO3:H2O +1.0000 H+ = + 1.0000 H2O + 1.0000 HCO3- + 2.0000 Na+ + log_k 10.9623 + -delta_H -27.5869 kJ/mol # Calculated enthalpy of reaction Thermonatrite +# Enthalpy of formation: -1428.78 kJ/mol + -analytic -1.4030e+002 -3.5263e-002 5.7840e+003 5.7528e+001 9.0295e+001 +# -Range: 0-300 + +Thorianite + ThO2 +4.0000 H+ = + 1.0000 Th++++ + 2.0000 H2O + log_k 1.8624 + -delta_H -114.296 kJ/mol # Calculated enthalpy of reaction Thorianite +# Enthalpy of formation: -1226.4 kJ/mol + -analytic -1.4249e+001 -2.4645e-003 4.3110e+003 -1.6605e-002 2.1598e+005 +# -Range: 0-300 + +Ti + Ti +2.0000 H2O +1.0000 O2 = + 1.0000 Ti(OH)4 + log_k 149.2978 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti +# Enthalpy of formation: 0 kJ/mol + +Ti2O3 + Ti2O3 +4.0000 H2O +0.5000 O2 = + 2.0000 Ti(OH)4 + log_k 42.9866 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti2O3 +# Enthalpy of formation: -1520.78 kJ/mol + +Ti3O5 + Ti3O5 +6.0000 H2O +0.5000 O2 = + 3.0000 Ti(OH)4 + log_k 34.6557 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti3O5 +# Enthalpy of formation: -2459.24 kJ/mol + +TiB2 + TiB2 +5.0000 H2O +2.5000 O2 = + 1.0000 Ti(OH)4 + 2.0000 B(OH)3 + log_k 312.4194 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiB2 +# Enthalpy of formation: -323.883 kJ/mol + +TiBr3 + TiBr3 +3.5000 H2O +0.2500 O2 = + 1.0000 Ti(OH)4 + 3.0000 Br- + 3.0000 H+ + log_k 47.7190 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr3 +# Enthalpy of formation: -548.378 kJ/mol + +TiBr4 + TiBr4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 Br- + 4.0000 H+ + log_k 32.9379 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4 +# Enthalpy of formation: -616.822 kJ/mol + +TiC + TiC +3.0000 H2O +2.0000 O2 = + 1.0000 H+ + 1.0000 HCO3- + 1.0000 Ti(OH)4 + log_k 181.8139 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiC +# Enthalpy of formation: -184.346 kJ/mol + +TiCl2 + TiCl2 +3.0000 H2O +0.5000 O2 = + 1.0000 Ti(OH)4 + 2.0000 Cl- + 2.0000 H+ + log_k 70.9386 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl2 +# Enthalpy of formation: -514.012 kJ/mol + +TiCl3 + TiCl3 +3.5000 H2O +0.2500 O2 = + 1.0000 Ti(OH)4 + 3.0000 Cl- + 3.0000 H+ + log_k 39.3099 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl3 +# Enthalpy of formation: -720.775 kJ/mol + +TiF4(am) + TiF4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 F- + 4.0000 H+ + log_k -12.4409 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiF4(am) +# Enthalpy of formation: -1649.44 kJ/mol + +TiI4 + TiI4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 H+ + 4.0000 I- + log_k 34.5968 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiI4 +# Enthalpy of formation: -375.555 kJ/mol + +TiN + TiN +3.5000 H2O +0.2500 O2 = + 1.0000 NH3 + 1.0000 Ti(OH)4 + log_k 35.2344 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiN +# Enthalpy of formation: -338.304 kJ/mol + +TiO(alpha) + TiO +2.0000 H2O +0.5000 O2 = + 1.0000 Ti(OH)4 + log_k 61.1282 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiO(alpha) +# Enthalpy of formation: -519.835 kJ/mol + +Tiemannite + HgSe = + 1.0000 Hg++ + 1.0000 Se-- + log_k -58.2188 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tiemannite +# Enthalpy of formation: -10.4 kcal/mol + -analytic -5.7618e+001 -1.3891e-002 -1.3223e+004 1.9351e+001 -2.0632e+002 +# -Range: 0-300 + +Titanite + CaTiSiO5 +2.0000 H+ +1.0000 H2O = + 1.0000 Ca++ + 1.0000 SiO2 + 1.0000 Ti(OH)4 + log_k 719.5839 + -delta_H 0 # Not possible to calculate enthalpy of reaction Titanite +# Enthalpy of formation: 0 kcal/mol + +Tl + Tl +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Tl+ + log_k 27.1743 + -delta_H -134.53 kJ/mol # Calculated enthalpy of reaction Tl +# Enthalpy of formation: 0 kJ/mol + -analytic -3.7066e+001 -7.8341e-003 9.4594e+003 1.4896e+001 -1.7904e+005 +# -Range: 0-300 + +Tm + Tm +3.0000 H+ +0.7500 O2 = + 1.0000 Tm+++ + 1.5000 H2O + log_k 181.7102 + -delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Tm +# Enthalpy of formation: 0 kJ/mol + -analytic -6.7440e+001 -2.8476e-002 5.9332e+004 2.3715e+001 -5.9611e+003 +# -Range: 0-300 + +Tm(OH)3 + Tm(OH)3 +3.0000 H+ = + 1.0000 Tm+++ + 3.0000 H2O + log_k 14.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Tm(OH)3(am) + Tm(OH)3 +3.0000 H+ = + 1.0000 Tm+++ + 3.0000 H2O + log_k 17.2852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Tm2(CO3)3 + Tm2(CO3)3 +3.0000 H+ = + 2.0000 Tm+++ + 3.0000 HCO3- + log_k -2.4136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Tm2O3 + Tm2O3 +6.0000 H+ = + 2.0000 Tm+++ + 3.0000 H2O + log_k 44.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm2O3 +# Enthalpy of formation: 0 kcal/mol + +TmF3:.5H2O + TmF3:.5H2O = + 0.5000 H2O + 1.0000 Tm+++ + 3.0000 F- + log_k -16.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction TmF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +TmPO4:10H2O + TmPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Tm+++ + 10.0000 H2O + log_k -11.8782 + -delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Tobermorite-11A + Ca5Si6H11O22.5 +10.0000 H+ = + 5.0000 Ca++ + 6.0000 SiO2 + 10.5000 H2O + log_k 65.6121 + -delta_H -286.861 kJ/mol # Calculated enthalpy of reaction Tobermorite-11A +# Enthalpy of formation: -2556.42 kcal/mol + -analytic 7.9123e+001 3.9150e-002 2.9429e+004 -3.9191e+001 -2.4122e+006 +# -Range: 0-300 + +Tobermorite-14A + Ca5Si6H21O27.5 +10.0000 H+ = + 5.0000 Ca++ + 6.0000 SiO2 + 15.5000 H2O + log_k 63.8445 + -delta_H -230.959 kJ/mol # Calculated enthalpy of reaction Tobermorite-14A +# Enthalpy of formation: -2911.36 kcal/mol + -analytic -2.0789e+002 5.2472e-003 3.9698e+004 6.7797e+001 -2.7532e+006 +# -Range: 0-300 + +Tobermorite-9A + Ca5Si6H6O20 +10.0000 H+ = + 5.0000 Ca++ + 6.0000 SiO2 + 8.0000 H2O + log_k 69.0798 + -delta_H -329.557 kJ/mol # Calculated enthalpy of reaction Tobermorite-9A +# Enthalpy of formation: -2375.42 kcal/mol + -analytic -6.3384e+001 1.1722e-002 3.8954e+004 1.2268e+001 -2.8681e+006 +# -Range: 0-300 + +Todorokite + Mn7O12:3H2O +16.0000 H+ = + 1.0000 MnO4-- + 6.0000 Mn+++ + 11.0000 H2O + log_k -45.8241 + -delta_H 0 # Not possible to calculate enthalpy of reaction Todorokite +# Enthalpy of formation: 0 kcal/mol + +Torbernite + Cu(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Cu++ + 2.0000 HPO4-- + 2.0000 UO2++ + log_k -20.3225 + -delta_H -97.4022 kJ/mol # Calculated enthalpy of reaction Torbernite +# Enthalpy of formation: -1065.74 kcal/mol + -analytic -6.7128e+001 -4.5878e-002 3.5071e+003 1.9682e+001 5.9579e+001 +# -Range: 0-200 + +Tremolite + Ca2Mg5Si8O22(OH)2 +14.0000 H+ = + 2.0000 Ca++ + 5.0000 Mg++ + 8.0000 H2O + 8.0000 SiO2 + log_k 61.2367 + -delta_H -406.404 kJ/mol # Calculated enthalpy of reaction Tremolite +# Enthalpy of formation: -2944.04 kcal/mol + -analytic 8.5291e+001 4.6337e-002 3.9465e+004 -5.4414e+001 -3.1913e+006 +# -Range: 0-300 + +Trevorite + NiFe2O4 +8.0000 H+ = + 1.0000 Ni++ + 2.0000 Fe+++ + 4.0000 H2O + log_k 9.7876 + -delta_H -215.338 kJ/mol # Calculated enthalpy of reaction Trevorite +# Enthalpy of formation: -1081.15 kJ/mol + -analytic -1.4322e+002 -2.9429e-002 1.4518e+004 4.5698e+001 2.4658e+002 +# -Range: 0-200 + +Tridymite + SiO2 = + 1.0000 SiO2 + log_k -3.8278 + -delta_H 31.3664 kJ/mol # Calculated enthalpy of reaction Tridymite +# Enthalpy of formation: -909.065 kJ/mol + -analytic 3.1594e+002 6.9315e-002 -1.1358e+004 -1.2219e+002 -1.9299e+002 +# -Range: 0-200 + +Troilite + FeS +1.0000 H+ = + 1.0000 Fe++ + 1.0000 HS- + log_k -3.8184 + -delta_H -7.3296 kJ/mol # Calculated enthalpy of reaction Troilite +# Enthalpy of formation: -101.036 kJ/mol + -analytic -1.6146e+002 -5.3170e-002 4.0461e+003 6.4620e+001 6.3183e+001 +# -Range: 0-300 + +Trona-K + K2NaH(CO3)2:2H2O +1.0000 H+ = + 1.0000 Na+ + 2.0000 H2O + 2.0000 HCO3- + 2.0000 K+ + log_k 11.5891 + -delta_H 0 # Not possible to calculate enthalpy of reaction Trona-K +# Enthalpy of formation: 0 kcal/mol + +Tsumebite + Pb2Cu(PO4)(OH)3:3H2O +4.0000 H+ = + 1.0000 Cu++ + 1.0000 HPO4-- + 2.0000 Pb++ + 6.0000 H2O + log_k 2.5318 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tsumebite +# Enthalpy of formation: 0 kcal/mol + +Tyuyamunite + Ca(UO2)2(VO4)2 = + 1.0000 Ca++ + 2.0000 UO2++ + 2.0000 VO4--- + log_k -53.3757 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tyuyamunite +# Enthalpy of formation: -1164.52 kcal/mol + +U + U +2.0000 H+ +1.5000 O2 = + 1.0000 H2O + 1.0000 UO2++ + log_k 212.7800 + -delta_H -1286.64 kJ/mol # Calculated enthalpy of reaction U +# Enthalpy of formation: 0 kJ/mol + -analytic -2.4912e+002 -4.7104e-002 8.1115e+004 8.7008e+001 -1.0158e+006 +# -Range: 0-300 + +U(CO3)2 + U(CO3)2 +2.0000 H+ = + 1.0000 U++++ + 2.0000 HCO3- + log_k 7.5227 + -delta_H -170.691 kJ/mol # Calculated enthalpy of reaction U(CO3)2 +# Enthalpy of formation: -1800.38 kJ/mol + -analytic -8.5952e+001 -2.5086e-002 1.0177e+004 2.7002e+001 1.7285e+002 +# -Range: 0-200 + +U(HPO4)2:4H2O + U(HPO4)2:4H2O = + 1.0000 U++++ + 2.0000 HPO4-- + 4.0000 H2O + log_k -32.8650 + -delta_H 16.1008 kJ/mol # Calculated enthalpy of reaction U(HPO4)2:4H2O +# Enthalpy of formation: -4334.82 kJ/mol + -analytic -3.8694e+002 -1.3874e-001 6.4882e+003 1.5099e+002 1.0136e+002 +# -Range: 0-300 + +U(OH)2SO4 + U(OH)2SO4 +2.0000 H+ = + 1.0000 SO4-- + 1.0000 U++++ + 2.0000 H2O + log_k -3.0731 + -delta_H 0 # Not possible to calculate enthalpy of reaction U(OH)2SO4 +# Enthalpy of formation: 0 kcal/mol + +U(SO3)2 + U(SO3)2 = + 1.0000 U++++ + 2.0000 SO3-- + log_k -36.7499 + -delta_H 20.7008 kJ/mol # Calculated enthalpy of reaction U(SO3)2 +# Enthalpy of formation: -1883 kJ/mol + -analytic 5.8113e+001 -2.9981e-002 -7.0503e+003 -2.5175e+001 -1.1974e+002 +# -Range: 0-200 + +U(SO4)2 + U(SO4)2 = + 1.0000 U++++ + 2.0000 SO4-- + log_k -11.5178 + -delta_H -100.803 kJ/mol # Calculated enthalpy of reaction U(SO4)2 +# Enthalpy of formation: -2309.6 kJ/mol + -analytic 3.2215e+001 -2.8662e-002 7.1066e+002 -1.5190e+001 1.2057e+001 +# -Range: 0-200 + +U(SO4)2:4H2O + U(SO4)2:4H2O = + 1.0000 U++++ + 2.0000 SO4-- + 4.0000 H2O + log_k -11.5287 + -delta_H -70.5565 kJ/mol # Calculated enthalpy of reaction U(SO4)2:4H2O +# Enthalpy of formation: -3483.2 kJ/mol + -analytic -6.9548e+001 -2.9094e-002 3.8763e+003 2.1692e+001 6.5849e+001 +# -Range: 0-200 + +U(SO4)2:8H2O + U(SO4)2:8H2O = + 1.0000 U++++ + 2.0000 SO4-- + 8.0000 H2O + log_k -12.5558 + -delta_H -34.5098 kJ/mol # Calculated enthalpy of reaction U(SO4)2:8H2O +# Enthalpy of formation: -4662.6 kJ/mol + -analytic -1.7141e+002 -2.9548e-002 6.7423e+003 5.8614e+001 1.1455e+002 +# -Range: 0-200 + +U2C3 + U2C3 +4.5000 O2 +3.0000 H+ = + 2.0000 U+++ + 3.0000 HCO3- + log_k 455.3078 + -delta_H -2810.1 kJ/mol # Calculated enthalpy of reaction U2C3 +# Enthalpy of formation: -183.3 kJ/mol + -analytic -3.8340e+002 -1.5374e-001 1.5922e+005 1.4643e+002 -1.0584e+006 +# -Range: 0-300 + +U2F9 + U2F9 +2.0000 H2O = + 1.0000 U++++ + 1.0000 UO2+ + 4.0000 H+ + 9.0000 F- + log_k -45.5022 + -delta_H -46.8557 kJ/mol # Calculated enthalpy of reaction U2F9 +# Enthalpy of formation: -4015.92 kJ/mol + -analytic -8.8191e+002 -3.0477e-001 2.0493e+004 3.4690e+002 3.2003e+002 +# -Range: 0-300 + +U2O2Cl5 + U2O2Cl5 = + 1.0000 U++++ + 1.0000 UO2+ + 5.0000 Cl- + log_k 19.2752 + -delta_H -254.325 kJ/mol # Calculated enthalpy of reaction U2O2Cl5 +# Enthalpy of formation: -2197.4 kJ/mol + -analytic -4.3945e+002 -1.6239e-001 2.1694e+004 1.7551e+002 3.3865e+002 +# -Range: 0-300 + +U2O3F6 + U2O3F6 +1.0000 H2O = + 2.0000 H+ + 2.0000 UO2++ + 6.0000 F- + log_k -2.5066 + -delta_H -185.047 kJ/mol # Calculated enthalpy of reaction U2O3F6 +# Enthalpy of formation: -3579.2 kJ/mol + -analytic -3.2332e+001 -5.9519e-002 5.7857e+003 1.1372e+001 9.8260e+001 +# -Range: 0-200 + +U2S3 + U2S3 +3.0000 H+ = + 2.0000 U+++ + 3.0000 HS- + log_k 6.5279 + -delta_H -147.525 kJ/mol # Calculated enthalpy of reaction U2S3 +# Enthalpy of formation: -879 kJ/mol + -analytic -3.0494e+002 -1.0983e-001 1.3647e+004 1.2059e+002 2.1304e+002 +# -Range: 0-300 + +U2Se3 + U2Se3 +4.5000 O2 = + 2.0000 U+++ + 3.0000 SeO3-- + log_k 248.0372 + -delta_H -1740.18 kJ/mol # Calculated enthalpy of reaction U2Se3 +# Enthalpy of formation: -711 kJ/mol + -analytic 4.9999e+002 -1.6488e-002 6.4991e+004 -1.8795e+002 1.1035e+003 +# -Range: 0-200 + +U3As4 + U3As4 +5.2500 O2 +5.0000 H+ +1.5000 H2O = + 3.0000 U+++ + 4.0000 H2AsO3- + log_k 487.6802 + -delta_H -3114.02 kJ/mol # Calculated enthalpy of reaction U3As4 +# Enthalpy of formation: -720 kJ/mol + -analytic -9.0215e+002 -2.5804e-001 1.9974e+005 3.3331e+002 -2.4911e+006 +# -Range: 0-300 + +U3O5F8 + U3O5F8 +1.0000 H2O = + 2.0000 H+ + 3.0000 UO2++ + 8.0000 F- + log_k -2.7436 + -delta_H -260.992 kJ/mol # Calculated enthalpy of reaction U3O5F8 +# Enthalpy of formation: -5192.95 kJ/mol + -analytic -7.7653e+002 -2.7294e-001 2.9180e+004 3.0599e+002 4.5556e+002 +# -Range: 0-300 + +U3P4 + U3P4 +7.2500 O2 +1.5000 H2O +1.0000 H+ = + 3.0000 U+++ + 4.0000 HPO4-- + log_k 827.5586 + -delta_H -5275.9 kJ/mol # Calculated enthalpy of reaction U3P4 +# Enthalpy of formation: -843 kJ/mol + -analytic -2.7243e+003 -6.2927e-001 4.0130e+005 1.0021e+003 -7.6720e+006 +# -Range: 0-300 + +U3S5 + U3S5 +5.0000 H+ = + 1.0000 U++++ + 2.0000 U+++ + 5.0000 HS- + log_k -0.3680 + -delta_H -218.942 kJ/mol # Calculated enthalpy of reaction U3S5 +# Enthalpy of formation: -1431 kJ/mol + -analytic -1.1011e+002 -6.7959e-002 1.0369e+004 3.8481e+001 1.7611e+002 +# -Range: 0-200 + +U3Sb4 + U3Sb4 +9.0000 H+ +5.2500 O2 +1.5000 H2O = + 3.0000 U+++ + 4.0000 Sb(OH)3 + log_k 575.0349 + -delta_H -3618.1 kJ/mol # Calculated enthalpy of reaction U3Sb4 +# Enthalpy of formation: -451.9 kJ/mol + +U3Se4 + U3Se4 +6.2500 O2 +1.0000 H+ = + 0.5000 H2O + 3.0000 U+++ + 4.0000 SeO3-- + log_k 375.2823 + -delta_H -2588.16 kJ/mol # Calculated enthalpy of reaction U3Se4 +# Enthalpy of formation: -983 kJ/mol + -analytic 6.7219e+002 -2.2708e-002 1.0025e+005 -2.5317e+002 1.7021e+003 +# -Range: 0-200 + +U3Se5 + U3Se5 +7.2500 O2 +0.5000 H2O = + 1.0000 H+ + 3.0000 U+++ + 5.0000 SeO3-- + log_k 376.5747 + -delta_H -2652.38 kJ/mol # Calculated enthalpy of reaction U3Se5 +# Enthalpy of formation: -1130 kJ/mol + -analytic 8.3306e+002 -2.6526e-002 9.5737e+004 -3.1109e+002 1.6255e+003 +# -Range: 0-200 + +U4F17 + U4F17 +2.0000 H2O = + 1.0000 UO2+ + 3.0000 U++++ + 4.0000 H+ + 17.0000 F- + log_k -104.7657 + -delta_H -78.2955 kJ/mol # Calculated enthalpy of reaction U4F17 +# Enthalpy of formation: -7849.66 kJ/mol + -analytic -1.7466e+003 -5.9186e-001 4.0017e+004 6.8046e+002 6.2494e+002 +# -Range: 0-300 + +U5O12Cl + U5O12Cl +4.0000 H+ = + 1.0000 Cl- + 2.0000 H2O + 5.0000 UO2+ + log_k -18.7797 + -delta_H -9.99133 kJ/mol # Calculated enthalpy of reaction U5O12Cl +# Enthalpy of formation: -5854.4 kJ/mol + -analytic -7.3802e+001 2.9180e-002 4.6804e+003 1.2371e+001 7.9503e+001 +# -Range: 0-200 + +UAs + UAs +2.0000 H+ +1.5000 O2 = + 1.0000 H2AsO3- + 1.0000 U+++ + log_k 149.0053 + -delta_H -951.394 kJ/mol # Calculated enthalpy of reaction UAs +# Enthalpy of formation: -234.3 kJ/mol + -analytic -5.0217e+001 -4.2992e-002 4.8480e+004 1.9964e+001 7.5650e+002 +# -Range: 0-300 + +UAs2 + UAs2 +2.2500 O2 +1.5000 H2O +1.0000 H+ = + 1.0000 U+++ + 2.0000 H2AsO3- + log_k 189.1058 + -delta_H -1210.63 kJ/mol # Calculated enthalpy of reaction UAs2 +# Enthalpy of formation: -252 kJ/mol + -analytic -8.7361e+001 -7.5252e-002 6.1445e+004 3.7485e+001 9.5881e+002 +# -Range: 0-300 + +UBr2Cl + UBr2Cl = + 1.0000 Cl- + 1.0000 U+++ + 2.0000 Br- + log_k 17.7796 + -delta_H -148.586 kJ/mol # Calculated enthalpy of reaction UBr2Cl +# Enthalpy of formation: -750.6 kJ/mol + -analytic 3.0364e+000 -3.2187e-002 5.2314e+003 2.7418e+000 8.8836e+001 +# -Range: 0-200 + +UBr2Cl2 + UBr2Cl2 = + 1.0000 U++++ + 2.0000 Br- + 2.0000 Cl- + log_k 26.2185 + -delta_H -260.466 kJ/mol # Calculated enthalpy of reaction UBr2Cl2 +# Enthalpy of formation: -907.9 kJ/mol + -analytic 3.8089e+000 -3.8781e-002 1.0125e+004 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +UBr3 + UBr3 = + 1.0000 U+++ + 3.0000 Br- + log_k 20.2249 + -delta_H -154.91 kJ/mol # Calculated enthalpy of reaction UBr3 +# Enthalpy of formation: -698.7 kJ/mol + -analytic -2.4366e+002 -9.8651e-002 1.2538e+004 1.0151e+002 1.9572e+002 +# -Range: 0-300 + +UBr3Cl + UBr3Cl = + 1.0000 Cl- + 1.0000 U++++ + 3.0000 Br- + log_k 29.1178 + -delta_H -270.49 kJ/mol # Calculated enthalpy of reaction UBr3Cl +# Enthalpy of formation: -852.3 kJ/mol + -analytic 1.1204e+001 -3.7109e-002 1.0473e+004 -2.4905e+000 1.7784e+002 +# -Range: 0-200 + +UBr4 + UBr4 = + 1.0000 U++++ + 4.0000 Br- + log_k 31.2904 + -delta_H -275.113 kJ/mol # Calculated enthalpy of reaction UBr4 +# Enthalpy of formation: -802.1 kJ/mol + -analytic -3.3800e+002 -1.2940e-001 2.0674e+004 1.3678e+002 3.2270e+002 +# -Range: 0-300 + +UBr5 + UBr5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Br- + log_k 41.6312 + -delta_H -250.567 kJ/mol # Calculated enthalpy of reaction UBr5 +# Enthalpy of formation: -810.4 kJ/mol + -analytic -3.2773e+002 -1.4356e-001 1.8709e+004 1.4117e+002 2.9204e+002 +# -Range: 0-300 + +UBrCl2 + UBrCl2 = + 1.0000 Br- + 1.0000 U+++ + 2.0000 Cl- + log_k 14.5048 + -delta_H -132.663 kJ/mol # Calculated enthalpy of reaction UBrCl2 +# Enthalpy of formation: -812.1 kJ/mol + -analytic -5.3713e+000 -3.4256e-002 4.6251e+003 5.8875e+000 7.8542e+001 +# -Range: 0-200 + +UBrCl3 + UBrCl3 = + 1.0000 Br- + 1.0000 U++++ + 3.0000 Cl- + log_k 23.5258 + -delta_H -246.642 kJ/mol # Calculated enthalpy of reaction UBrCl3 +# Enthalpy of formation: -967.3 kJ/mol + -analytic -5.6867e+000 -4.1166e-002 9.6664e+003 3.6579e+000 1.6415e+002 +# -Range: 0-200 + +UC + UC +2.0000 H+ +1.7500 O2 = + 0.5000 H2O + 1.0000 HCO3- + 1.0000 U+++ + log_k 194.8241 + -delta_H -1202.82 kJ/mol # Calculated enthalpy of reaction UC +# Enthalpy of formation: -97.9 kJ/mol + -analytic -4.6329e+001 -4.4600e-002 6.1417e+004 1.9566e+001 9.5836e+002 +# -Range: 0-300 + +UC1.94(alpha) + UC1.94 +2.6900 O2 +1.0600 H+ +0.4400 H2O = + 1.0000 U+++ + 1.9400 HCO3- + log_k 257.1619 + -delta_H -1583.84 kJ/mol # Calculated enthalpy of reaction UC1.94(alpha) +# Enthalpy of formation: -85.324 kJ/mol + -analytic -5.8194e+002 -1.4610e-001 1.0917e+005 2.1638e+002 -1.6852e+006 +# -Range: 0-300 + +UCl2F2 + UCl2F2 = + 1.0000 U++++ + 2.0000 Cl- + 2.0000 F- + log_k -3.5085 + -delta_H -130.055 kJ/mol # Calculated enthalpy of reaction UCl2F2 +# Enthalpy of formation: -1466 kJ/mol + -analytic -3.9662e+002 -1.3879e-001 1.4710e+004 1.5562e+002 2.2965e+002 +# -Range: 0-300 + +UCl2I2 + UCl2I2 = + 1.0000 U++++ + 2.0000 Cl- + 2.0000 I- + log_k 30.2962 + -delta_H -270.364 kJ/mol # Calculated enthalpy of reaction UCl2I2 +# Enthalpy of formation: -768.8 kJ/mol + -analytic -1.2922e+001 -4.3178e-002 1.1219e+004 7.4562e+000 1.9052e+002 +# -Range: 0-200 + +UCl3 + UCl3 = + 1.0000 U+++ + 3.0000 Cl- + log_k 13.0062 + -delta_H -126.639 kJ/mol # Calculated enthalpy of reaction UCl3 +# Enthalpy of formation: -863.7 kJ/mol + -analytic -2.6388e+002 -1.0241e-001 1.1629e+004 1.0846e+002 1.8155e+002 +# -Range: 0-300 + +UCl3F + UCl3F = + 1.0000 F- + 1.0000 U++++ + 3.0000 Cl- + log_k 10.3200 + -delta_H -184.787 kJ/mol # Calculated enthalpy of reaction UCl3F +# Enthalpy of formation: -1243 kJ/mol + -analytic -3.7971e+002 -1.3681e-001 1.7127e+004 1.5086e+002 2.6736e+002 +# -Range: 0-300 + +UCl3I + UCl3I = + 1.0000 I- + 1.0000 U++++ + 3.0000 Cl- + log_k 25.5388 + -delta_H -251.041 kJ/mol # Calculated enthalpy of reaction UCl3I +# Enthalpy of formation: -898.3 kJ/mol + -analytic -1.3362e+001 -4.3214e-002 1.0167e+004 7.1426e+000 1.7265e+002 +# -Range: 0-200 + +UCl4 + UCl4 = + 1.0000 U++++ + 4.0000 Cl- + log_k 21.9769 + -delta_H -240.719 kJ/mol # Calculated enthalpy of reaction UCl4 +# Enthalpy of formation: -1018.8 kJ/mol + -analytic -3.6881e+002 -1.3618e-001 1.9685e+004 1.4763e+002 3.0727e+002 +# -Range: 0-300 + +UCl5 + UCl5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Cl- + log_k 37.3147 + -delta_H -249.849 kJ/mol # Calculated enthalpy of reaction UCl5 +# Enthalpy of formation: -1039 kJ/mol + -analytic -3.6392e+002 -1.5133e-001 1.9617e+004 1.5376e+002 3.0622e+002 +# -Range: 0-300 + +UCl6 + UCl6 +2.0000 H2O = + 1.0000 UO2++ + 4.0000 H+ + 6.0000 Cl- + log_k 57.5888 + -delta_H -383.301 kJ/mol # Calculated enthalpy of reaction UCl6 +# Enthalpy of formation: -1066.5 kJ/mol + -analytic -4.5589e+002 -1.9203e-001 2.8029e+004 1.9262e+002 4.3750e+002 +# -Range: 0-300 + +UClF3 + UClF3 = + 1.0000 Cl- + 1.0000 U++++ + 3.0000 F- + log_k -17.5122 + -delta_H -74.3225 kJ/mol # Calculated enthalpy of reaction UClF3 +# Enthalpy of formation: -1690 kJ/mol + -analytic -4.1346e+002 -1.4077e-001 1.2237e+004 1.6036e+002 1.9107e+002 +# -Range: 0-300 + +UClI3 + UClI3 = + 1.0000 Cl- + 1.0000 U++++ + 3.0000 I- + log_k 35.2367 + -delta_H -285.187 kJ/mol # Calculated enthalpy of reaction UClI3 +# Enthalpy of formation: -643.8 kJ/mol + -analytic -1.1799e+001 -4.3208e-002 1.2045e+004 7.8829e+000 2.0455e+002 +# -Range: 0-200 + +UF3 + UF3 = + 1.0000 U+++ + 3.0000 F- + log_k -19.4125 + -delta_H 6.2572 kJ/mol # Calculated enthalpy of reaction UF3 +# Enthalpy of formation: -1501.4 kJ/mol + -analytic -3.1530e+002 -1.0945e-001 6.1335e+003 1.2443e+002 9.5799e+001 +# -Range: 0-300 + +UF4 + UF4 = + 1.0000 U++++ + 4.0000 F- + log_k -29.2004 + -delta_H -18.3904 kJ/mol # Calculated enthalpy of reaction UF4 +# Enthalpy of formation: -1914.2 kJ/mol + -analytic -4.2411e+002 -1.4147e-001 9.6621e+003 1.6352e+002 1.5089e+002 +# -Range: 0-300 + +UF4:2.5H2O + UF4:2.5H2O = + 1.0000 U++++ + 2.5000 H2O + 4.0000 F- + log_k -33.3685 + -delta_H 24.2888 kJ/mol # Calculated enthalpy of reaction UF4:2.5H2O +# Enthalpy of formation: -2671.47 kJ/mol + -analytic -4.4218e+002 -1.4305e-001 8.2922e+003 1.7118e+002 1.2952e+002 +# -Range: 0-300 + +UF5(alpha) + UF5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 F- + log_k -12.8376 + -delta_H -54.8883 kJ/mol # Calculated enthalpy of reaction UF5(alpha) +# Enthalpy of formation: -2075.3 kJ/mol + -analytic -4.5126e+002 -1.6121e-001 1.1997e+004 1.8030e+002 1.8733e+002 +# -Range: 0-300 + +UF5(beta) + UF5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 F- + log_k -13.1718 + -delta_H -46.9883 kJ/mol # Calculated enthalpy of reaction UF5(beta) +# Enthalpy of formation: -2083.2 kJ/mol + -analytic -4.5020e+002 -1.6121e-001 1.1584e+004 1.8030e+002 1.8089e+002 +# -Range: 0-300 + +UF6 + UF6 +2.0000 H2O = + 1.0000 UO2++ + 4.0000 H+ + 6.0000 F- + log_k 17.4292 + -delta_H -261.709 kJ/mol # Calculated enthalpy of reaction UF6 +# Enthalpy of formation: -2197.7 kJ/mol + -analytic -5.8427e+002 -2.1223e-001 2.5296e+004 2.3440e+002 3.9489e+002 +# -Range: 0-300 + +UH3(beta) + UH3 +3.0000 H+ +1.5000 O2 = + 1.0000 U+++ + 3.0000 H2O + log_k 199.7683 + -delta_H -1201.43 kJ/mol # Calculated enthalpy of reaction UH3(beta) +# Enthalpy of formation: -126.98 kJ/mol + -analytic 5.2870e+001 4.2151e-003 6.0167e+004 -2.2701e+001 1.0217e+003 +# -Range: 0-200 + +UI3 + UI3 = + 1.0000 U+++ + 3.0000 I- + log_k 29.0157 + -delta_H -192.407 kJ/mol # Calculated enthalpy of reaction UI3 +# Enthalpy of formation: -467.4 kJ/mol + -analytic -2.4505e+002 -9.9867e-002 1.4579e+004 1.0301e+002 2.2757e+002 +# -Range: 0-300 + +UI4 + UI4 = + 1.0000 U++++ + 4.0000 I- + log_k 39.3102 + -delta_H -300.01 kJ/mol # Calculated enthalpy of reaction UI4 +# Enthalpy of formation: -518.8 kJ/mol + -analytic -3.4618e+002 -1.3227e-001 2.2320e+004 1.4145e+002 3.4839e+002 +# -Range: 0-300 + +UN + UN +3.0000 H+ = + 1.0000 NH3 + 1.0000 U+++ + log_k 41.7130 + -delta_H -280.437 kJ/mol # Calculated enthalpy of reaction UN +# Enthalpy of formation: -290 kJ/mol + -analytic -1.6393e+002 -1.1679e-003 2.8845e+003 6.5637e+001 3.0122e+006 +# -Range: 0-300 + +UN1.59(alpha) + UN1.59 +1.8850 H2O +1.0000 H+ +0.0575 O2 = + 1.0000 UO2+ + 1.5900 NH3 + log_k 38.3930 + -delta_H -235.75 kJ/mol # Calculated enthalpy of reaction UN1.59(alpha) +# Enthalpy of formation: -379.2 kJ/mol + -analytic 1.8304e+001 1.1109e-002 1.2064e+004 -9.5741e+000 2.0485e+002 +# -Range: 0-200 + +UN1.73(alpha) + UN1.73 +2.0950 H2O +1.0000 H+ = + 0.0475 O2 + 1.0000 UO2+ + 1.7300 NH3 + log_k 27.2932 + -delta_H -169.085 kJ/mol # Calculated enthalpy of reaction UN1.73(alpha) +# Enthalpy of formation: -398.5 kJ/mol + -analytic 1.0012e+001 1.0398e-002 8.9348e+003 -6.3817e+000 1.5172e+002 +# -Range: 0-200 + +UO2(AsO3)2 + UO2(AsO3)2 +2.0000 H2O = + 1.0000 UO2++ + 2.0000 H2AsO4- + log_k 6.9377 + -delta_H -109.843 kJ/mol # Calculated enthalpy of reaction UO2(AsO3)2 +# Enthalpy of formation: -2156.6 kJ/mol + -analytic -1.6050e+002 -6.6472e-002 8.2129e+003 6.4533e+001 1.2820e+002 +# -Range: 0-300 + +UO2(IO3)2 + UO2(IO3)2 = + 1.0000 UO2++ + 2.0000 IO3- + log_k -7.2871 + -delta_H -0.3862 kJ/mol # Calculated enthalpy of reaction UO2(IO3)2 +# Enthalpy of formation: -1461.28 kJ/mol + -analytic -2.7047e+001 -1.4267e-002 -1.5055e+001 9.7226e+000 -2.4640e-001 +# -Range: 0-200 + +UO2(NO3)2 + UO2(NO3)2 = + 1.0000 UO2++ + 2.0000 NO3- + log_k 11.9598 + -delta_H -81.6219 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2 +# Enthalpy of formation: -1351 kJ/mol + -analytic -1.2216e+001 -1.1261e-002 3.9895e+003 5.7166e+000 6.7751e+001 +# -Range: 0-200 + +UO2(NO3)2:2H2O + UO2(NO3)2:2H2O = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 NO3- + log_k 4.9446 + -delta_H -25.5995 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:2H2O +# Enthalpy of formation: -1978.7 kJ/mol + -analytic -1.3989e+002 -5.2130e-002 4.3758e+003 5.8868e+001 6.8322e+001 +# -Range: 0-300 + +UO2(NO3)2:3H2O + UO2(NO3)2:3H2O = + 1.0000 UO2++ + 2.0000 NO3- + 3.0000 H2O + log_k 3.7161 + -delta_H -9.73686 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:3H2O +# Enthalpy of formation: -2280.4 kJ/mol + -analytic -1.5037e+002 -5.2234e-002 4.0783e+003 6.3024e+001 6.3682e+001 +# -Range: 0-300 + +UO2(NO3)2:6H2O + UO2(NO3)2:6H2O = + 1.0000 UO2++ + 2.0000 NO3- + 6.0000 H2O + log_k 2.3189 + -delta_H 19.8482 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:6H2O +# Enthalpy of formation: -3167.5 kJ/mol + -analytic -1.4019e+002 -4.3682e-002 2.7842e+003 5.9070e+001 4.3486e+001 +# -Range: 0-300 + +UO2(NO3)2:H2O + UO2(NO3)2:H2O = + 1.0000 H2O + 1.0000 UO2++ + 2.0000 NO3- + log_k 8.5103 + -delta_H -54.4602 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:H2O +# Enthalpy of formation: -1664 kJ/mol + -analytic -3.7575e+001 -1.1342e-002 3.7548e+003 1.4899e+001 6.3776e+001 +# -Range: 0-200 + +UO2(OH)2(beta) + UO2(OH)2 +2.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + log_k 4.9457 + -delta_H -56.8767 kJ/mol # Calculated enthalpy of reaction UO2(OH)2(beta) +# Enthalpy of formation: -1533.8 kJ/mol + -analytic -1.7478e+001 -1.6806e-003 3.4226e+003 4.6260e+000 5.3412e+001 +# -Range: 0-300 + +UO2(PO3)2 + UO2(PO3)2 +2.0000 H2O = + 1.0000 UO2++ + 2.0000 H+ + 2.0000 HPO4-- + log_k -16.2805 + -delta_H -58.4873 kJ/mol # Calculated enthalpy of reaction UO2(PO3)2 +# Enthalpy of formation: -2973 kJ/mol + -analytic -3.2995e+002 -1.3747e-001 8.0652e+003 1.3237e+002 1.2595e+002 +# -Range: 0-300 + +UO2(am) + UO2 +4.0000 H+ = + 1.0000 U++++ + 2.0000 H2O + log_k 0.1091 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(am) +# Enthalpy of formation: 0 kcal/mol + +UO2.25 + UO2.25 +2.5000 H+ = + 0.5000 U++++ + 0.5000 UO2+ + 1.2500 H2O + log_k -4.8193 + -delta_H -37.1614 kJ/mol # Calculated enthalpy of reaction UO2.25 +# Enthalpy of formation: -1128.3 kJ/mol + -analytic -1.9073e+002 -4.1793e-002 7.3391e+003 7.0213e+001 1.1457e+002 +# -Range: 0-300 + +UO2.25(beta) + UO2.25 +2.5000 H+ = + 0.5000 U++++ + 0.5000 UO2+ + 1.2500 H2O + log_k -4.7593 + -delta_H -38.0614 kJ/mol # Calculated enthalpy of reaction UO2.25(beta) +# Enthalpy of formation: -1127.4 kJ/mol + -analytic -3.6654e+001 -2.4013e-003 2.9632e+003 9.1625e+000 4.6249e+001 +# -Range: 0-300 + +UO2.3333(beta) +# UO2.3333 +8.0000 H+ = + 0.3333 O2 + 2.0000 U++++ + 4.0000 H2O + (UO2.3333)2 + 8.0000 H+ = 0.3333 O2 + 2.0000 U++++ + 4.0000 H2O + log_k -27.7177 + -delta_H -1187.8 kJ/mol # Calculated enthalpy of reaction UO2.3333(beta) +# Enthalpy of formation: -1142 kJ/mol + -analytic -7.4790e+000 -6.8382e-004 -2.7277e+003 -7.2107e+000 6.1873e+005 +# -Range: 0-300 + +UO2.6667 +# UO2.6667 +8.0000 H+ = + 0.6667 O2 + 2.0000 U++++ + 4.0000 H2O + (UO2.6667)2 +8.0000 H+ = + 0.6667 O2 + 2.0000 U++++ + 4.0000 H2O + log_k -43.6051 + -delta_H -1142.24 kJ/mol # Calculated enthalpy of reaction UO2.6667 +# Enthalpy of formation: -1191.6 kJ/mol + -analytic 1.2095e+002 2.0118e-002 -1.4968e+004 -5.3552e+001 1.0813e+006 +# -Range: 0-300 + +UO2Br2 + UO2Br2 = + 1.0000 UO2++ + 2.0000 Br- + log_k 16.5103 + -delta_H -124.607 kJ/mol # Calculated enthalpy of reaction UO2Br2 +# Enthalpy of formation: -1137.4 kJ/mol + -analytic -1.4876e+002 -6.2715e-002 9.0200e+003 6.2108e+001 1.4079e+002 +# -Range: 0-300 + +UO2Br2:3H2O + UO2Br2:3H2O = + 1.0000 UO2++ + 2.0000 Br- + 3.0000 H2O + log_k 9.4113 + -delta_H -61.5217 kJ/mol # Calculated enthalpy of reaction UO2Br2:3H2O +# Enthalpy of formation: -2058 kJ/mol + -analytic -6.8507e+001 -1.6834e-002 5.1409e+003 2.6546e+001 8.7324e+001 +# -Range: 0-200 + +UO2Br2:H2O + UO2Br2:H2O = + 1.0000 H2O + 1.0000 UO2++ + 2.0000 Br- + log_k 12.1233 + -delta_H -91.945 kJ/mol # Calculated enthalpy of reaction UO2Br2:H2O +# Enthalpy of formation: -1455.9 kJ/mol + -analytic -1.7519e+001 -1.6603e-002 4.3544e+003 8.0748e+000 7.3950e+001 +# -Range: 0-200 + +UO2BrOH:2H2O + UO2BrOH:2H2O +1.0000 H+ = + 1.0000 Br- + 1.0000 UO2++ + 3.0000 H2O + log_k 4.2026 + -delta_H -39.8183 kJ/mol # Calculated enthalpy of reaction UO2BrOH:2H2O +# Enthalpy of formation: -1958.2 kJ/mol + -analytic -8.3411e+001 -1.0024e-002 5.0411e+003 2.9781e+001 8.5633e+001 +# -Range: 0-200 + +UO2CO3 + UO2CO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 UO2++ + log_k -4.1267 + -delta_H -19.2872 kJ/mol # Calculated enthalpy of reaction UO2CO3 +# Enthalpy of formation: -1689.65 kJ/mol + -analytic -4.4869e+001 -1.1541e-002 1.9475e+003 1.5215e+001 3.3086e+001 +# -Range: 0-200 + +UO2Cl + UO2Cl = + 1.0000 Cl- + 1.0000 UO2+ + log_k -0.5154 + -delta_H -21.1067 kJ/mol # Calculated enthalpy of reaction UO2Cl +# Enthalpy of formation: -1171.1 kJ/mol + -analytic -7.3291e+001 -2.5940e-002 2.5753e+003 2.9038e+001 4.0207e+001 +# -Range: 0-300 + +UO2Cl2 + UO2Cl2 = + 1.0000 UO2++ + 2.0000 Cl- + log_k 12.1394 + -delta_H -109.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2 +# Enthalpy of formation: -1243.6 kJ/mol + -analytic -1.6569e+002 -6.6249e-002 8.6920e+003 6.8055e+001 1.3568e+002 +# -Range: 0-300 + +UO2Cl2:3H2O + UO2Cl2:3H2O = + 1.0000 UO2++ + 2.0000 Cl- + 3.0000 H2O + log_k 5.6163 + -delta_H -45.8743 kJ/mol # Calculated enthalpy of reaction UO2Cl2:3H2O +# Enthalpy of formation: -2164.8 kJ/mol + -analytic -8.4932e+001 -2.0867e-002 4.7594e+003 3.2654e+001 8.0850e+001 +# -Range: 0-200 + +UO2Cl2:H2O + UO2Cl2:H2O = + 1.0000 H2O + 1.0000 UO2++ + 2.0000 Cl- + log_k 8.2880 + -delta_H -79.1977 kJ/mol # Calculated enthalpy of reaction UO2Cl2:H2O +# Enthalpy of formation: -1559.8 kJ/mol + -analytic -3.4458e+001 -2.0630e-002 4.1231e+003 1.4170e+001 7.0029e+001 +# -Range: 0-200 + +UO2ClOH:2H2O + UO2ClOH:2H2O +1.0000 H+ = + 1.0000 Cl- + 1.0000 UO2++ + 3.0000 H2O + log_k 2.3064 + -delta_H -33.1947 kJ/mol # Calculated enthalpy of reaction UO2ClOH:2H2O +# Enthalpy of formation: -2010.4 kJ/mol + -analytic -9.1834e+001 -1.2041e-002 4.9131e+003 3.2835e+001 8.3462e+001 +# -Range: 0-200 + +UO2F2 + UO2F2 = + 1.0000 UO2++ + 2.0000 F- + log_k -7.2302 + -delta_H -36.1952 kJ/mol # Calculated enthalpy of reaction UO2F2 +# Enthalpy of formation: -1653.5 kJ/mol + -analytic -2.0303e+002 -7.1028e-002 5.9356e+003 7.9627e+001 9.2679e+001 +# -Range: 0-300 + +UO2F2:3H2O + UO2F2:3H2O = + 1.0000 UO2++ + 2.0000 F- + 3.0000 H2O + log_k -7.3692 + -delta_H -12.8202 kJ/mol # Calculated enthalpy of reaction UO2F2:3H2O +# Enthalpy of formation: -2534.39 kJ/mol + -analytic -1.0286e+002 -2.1223e-002 3.4855e+003 3.6420e+001 5.9224e+001 +# -Range: 0-200 + +UO2FOH + UO2FOH +1.0000 H+ = + 1.0000 F- + 1.0000 H2O + 1.0000 UO2++ + log_k -1.8426 + -delta_H -41.7099 kJ/mol # Calculated enthalpy of reaction UO2FOH +# Enthalpy of formation: -1598.48 kJ/mol + -analytic -4.9229e+001 -1.1984e-002 3.2086e+003 1.6244e+001 5.4503e+001 +# -Range: 0-200 + +UO2FOH:2H2O + UO2FOH:2H2O +1.0000 H+ = + 1.0000 F- + 1.0000 UO2++ + 3.0000 H2O + log_k -2.6606 + -delta_H -21.8536 kJ/mol # Calculated enthalpy of reaction UO2FOH:2H2O +# Enthalpy of formation: -2190.01 kJ/mol + -analytic -1.0011e+002 -1.2203e-002 4.5446e+003 3.4690e+001 7.7208e+001 +# -Range: 0-200 + +UO2FOH:H2O + UO2FOH:H2O +1.0000 H+ = + 1.0000 F- + 1.0000 UO2++ + 2.0000 H2O + log_k -2.2838 + -delta_H -31.5243 kJ/mol # Calculated enthalpy of reaction UO2FOH:H2O +# Enthalpy of formation: -1894.5 kJ/mol + -analytic -7.4628e+001 -1.2086e-002 3.8625e+003 2.5456e+001 6.5615e+001 +# -Range: 0-200 + +UO2HPO4 + UO2HPO4 = + 1.0000 HPO4-- + 1.0000 UO2++ + log_k -12.6782 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4 +# Enthalpy of formation: 0 kcal/mol + +UO2HPO4:4H2O + UO2HPO4:4H2O = + 1.0000 HPO4-- + 1.0000 UO2++ + 4.0000 H2O + log_k -13.0231 + -delta_H 15.5327 kJ/mol # Calculated enthalpy of reaction UO2HPO4:4H2O +# Enthalpy of formation: -3469.97 kJ/mol + -analytic -1.1784e+002 -1.9418e-002 2.7547e+003 4.0963e+001 4.6818e+001 +# -Range: 0-200 + +UO2SO3 + UO2SO3 = + 1.0000 SO3-- + 1.0000 UO2++ + log_k -15.9812 + -delta_H 6.4504 kJ/mol # Calculated enthalpy of reaction UO2SO3 +# Enthalpy of formation: -1661 kJ/mol + -analytic 2.5751e+001 -1.3871e-002 -3.0305e+003 -1.1090e+001 -5.1470e+001 +# -Range: 0-200 + +UO2SO4 + UO2SO4 = + 1.0000 SO4-- + 1.0000 UO2++ + log_k 1.9681 + -delta_H -83.4616 kJ/mol # Calculated enthalpy of reaction UO2SO4 +# Enthalpy of formation: -1845.14 kJ/mol + -analytic -1.5677e+002 -6.5310e-002 6.7411e+003 6.2867e+001 1.0523e+002 +# -Range: 0-300 + +UO2SO4:2.5H2O + UO2SO4:2.5H2O = + 1.0000 SO4-- + 1.0000 UO2++ + 2.5000 H2O + log_k -1.4912 + -delta_H -36.1984 kJ/mol # Calculated enthalpy of reaction UO2SO4:2.5H2O +# Enthalpy of formation: -2607 kJ/mol + -analytic -4.8908e+001 -1.3445e-002 2.8658e+003 1.6894e+001 4.8683e+001 +# -Range: 0-200 + +UO2SO4:3.5H2O + UO2SO4:3.5H2O = + 1.0000 SO4-- + 1.0000 UO2++ + 3.5000 H2O + log_k -1.4805 + -delta_H -27.4367 kJ/mol # Calculated enthalpy of reaction UO2SO4:3.5H2O +# Enthalpy of formation: -2901.6 kJ/mol + -analytic -7.4180e+001 -1.3565e-002 3.5963e+003 2.6136e+001 6.1096e+001 +# -Range: 0-200 + +UO2SO4:3H2O + UO2SO4:3H2O = + 1.0000 SO4-- + 1.0000 UO2++ + 3.0000 H2O + log_k -1.4028 + -delta_H -34.6176 kJ/mol # Calculated enthalpy of reaction UO2SO4:3H2O +# Enthalpy of formation: -2751.5 kJ/mol + -analytic -5.0134e+001 -1.0321e-002 3.0505e+003 1.6799e+001 5.1818e+001 +# -Range: 0-200 + +UO2SO4:H2O + UO2SO4:H2O = + 1.0000 H2O + 1.0000 SO4-- + 1.0000 UO2++ + log_k -6.0233 + -delta_H -39.1783 kJ/mol # Calculated enthalpy of reaction UO2SO4:H2O +# Enthalpy of formation: -519.9 kcal/mol + -analytic -1.8879e+002 -6.9827e-002 5.5636e+003 7.4717e+001 8.6870e+001 +# -Range: 0-300 + +UO3(alpha) + UO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 UO2++ + log_k 8.6391 + -delta_H -87.3383 kJ/mol # Calculated enthalpy of reaction UO3(alpha) +# Enthalpy of formation: -1217.5 kJ/mol + -analytic -1.4099e+001 -1.9063e-003 4.7742e+003 2.9478e+000 7.4501e+001 +# -Range: 0-300 + +UO3(beta) + UO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 UO2++ + log_k 8.3095 + -delta_H -84.5383 kJ/mol # Calculated enthalpy of reaction UO3(beta) +# Enthalpy of formation: -1220.3 kJ/mol + -analytic -1.2298e+001 -1.7800e-003 4.5621e+003 2.3593e+000 7.1191e+001 +# -Range: 0-300 + +UO3(gamma) + UO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 UO2++ + log_k 7.7073 + -delta_H -81.0383 kJ/mol # Calculated enthalpy of reaction UO3(gamma) +# Enthalpy of formation: -1223.8 kJ/mol + -analytic -1.1573e+001 -2.3560e-003 4.3124e+003 2.2305e+000 6.7294e+001 +# -Range: 0-300 + +UO3:.9H2O(alpha) + UO3:.9H2O +2.0000 H+ = + 1.0000 UO2++ + 1.9000 H2O + log_k 5.0167 + -delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction UO3:.9H2O(alpha) +# Enthalpy of formation: -1506.3 kJ/mol + -analytic -6.9286e+001 -3.0624e-003 5.5984e+003 2.2809e+001 9.5092e+001 +# -Range: 0-200 + +UO3:2H2O + UO3:2H2O +2.0000 H+ = + 1.0000 UO2++ + 3.0000 H2O + log_k 4.8333 + -delta_H -50.415 kJ/mol # Calculated enthalpy of reaction UO3:2H2O +# Enthalpy of formation: -1826.1 kJ/mol + -analytic -5.9530e+001 -9.8107e-003 4.4975e+003 2.1098e+001 7.0196e+001 +# -Range: 0-300 + +UOBr2 + UOBr2 +2.0000 H+ = + 1.0000 H2O + 1.0000 U++++ + 2.0000 Br- + log_k 7.9722 + -delta_H -146.445 kJ/mol # Calculated enthalpy of reaction UOBr2 +# Enthalpy of formation: -973.6 kJ/mol + -analytic -2.0747e+002 -7.0500e-002 1.1746e+004 7.9629e+001 1.8334e+002 +# -Range: 0-300 + +UOBr3 + UOBr3 +1.0000 H2O = + 1.0000 UO2+ + 2.0000 H+ + 3.0000 Br- + log_k 23.5651 + -delta_H -149.799 kJ/mol # Calculated enthalpy of reaction UOBr3 +# Enthalpy of formation: -954 kJ/mol + -analytic -2.0001e+002 -8.4632e-002 1.1381e+004 8.5102e+001 1.7765e+002 +# -Range: 0-300 + +UOCl + UOCl +2.0000 H+ = + 1.0000 Cl- + 1.0000 H2O + 1.0000 U+++ + log_k 10.3872 + -delta_H -108.118 kJ/mol # Calculated enthalpy of reaction UOCl +# Enthalpy of formation: -833.9 kJ/mol + -analytic -1.1989e+002 -4.0791e-002 8.0834e+003 4.6600e+001 1.2617e+002 +# -Range: 0-300 + +UOCl2 + UOCl2 +2.0000 H+ = + 1.0000 H2O + 1.0000 U++++ + 2.0000 Cl- + log_k 5.4559 + -delta_H -141.898 kJ/mol # Calculated enthalpy of reaction UOCl2 +# Enthalpy of formation: -1069.3 kJ/mol + -analytic -2.2096e+002 -7.3329e-002 1.1858e+004 8.4250e+001 1.8509e+002 +# -Range: 0-300 + +UOCl3 + UOCl3 +1.0000 H2O = + 1.0000 UO2+ + 2.0000 H+ + 3.0000 Cl- + log_k 12.6370 + -delta_H -100.528 kJ/mol # Calculated enthalpy of reaction UOCl3 +# Enthalpy of formation: -1140 kJ/mol + -analytic -2.1934e+002 -8.8639e-002 9.3198e+003 9.1775e+001 1.4549e+002 +# -Range: 0-300 + +UOF2 + UOF2 +2.0000 H+ = + 1.0000 H2O + 1.0000 U++++ + 2.0000 F- + log_k -18.1473 + -delta_H -43.1335 kJ/mol # Calculated enthalpy of reaction UOF2 +# Enthalpy of formation: -1504.6 kJ/mol + -analytic -6.9471e+001 -2.6188e-002 2.5576e+003 2.0428e+001 4.3454e+001 +# -Range: 0-200 + +UOF2:H2O + UOF2:H2O +2.0000 H+ = + 1.0000 U++++ + 2.0000 F- + 2.0000 H2O + log_k -18.7019 + -delta_H -31.5719 kJ/mol # Calculated enthalpy of reaction UOF2:H2O +# Enthalpy of formation: -1802 kJ/mol + -analytic -9.5010e+001 -2.6355e-002 3.1474e+003 2.9746e+001 5.3480e+001 +# -Range: 0-200 + +UOF4 + UOF4 +1.0000 H2O = + 1.0000 UO2++ + 2.0000 H+ + 4.0000 F- + log_k 4.5737 + -delta_H -149.952 kJ/mol # Calculated enthalpy of reaction UOF4 +# Enthalpy of formation: -1924.6 kJ/mol + -analytic -5.9731e+000 -3.8581e-002 4.6903e+003 2.5464e+000 7.9649e+001 +# -Range: 0-200 + +UOFOH + UOFOH +3.0000 H+ = + 1.0000 F- + 1.0000 U++++ + 2.0000 H2O + log_k -8.9274 + -delta_H -71.5243 kJ/mol # Calculated enthalpy of reaction UOFOH +# Enthalpy of formation: -1426.7 kJ/mol + -analytic -9.2412e+001 -1.7293e-002 5.8150e+003 2.7940e+001 9.8779e+001 +# -Range: 0-200 + +UOFOH:.5H2O + UOFOH:.5H2O +1.0000 H+ +0.5000 O2 = + 1.0000 F- + 1.0000 UO2++ + 1.5000 H2O + log_k 24.5669 + -delta_H -200.938 kJ/mol # Calculated enthalpy of reaction UOFOH:.5H2O +# Enthalpy of formation: -1576.1 kJ/mol + -analytic -1.1024e+001 -7.7180e-003 1.0019e+004 1.7305e+000 1.7014e+002 +# -Range: 0-200 + +UP + UP +2.0000 O2 +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 U+++ + log_k 233.4928 + -delta_H -1487.11 kJ/mol # Calculated enthalpy of reaction UP +# Enthalpy of formation: -269.8 kJ/mol + -analytic -2.1649e+002 -9.0873e-002 8.3804e+004 8.1649e+001 -5.4044e+005 +# -Range: 0-300 + +UP2 + UP2 +3.2500 O2 +1.5000 H2O = + 1.0000 H+ + 1.0000 U+++ + 2.0000 HPO4-- + log_k 360.5796 + -delta_H -2301.07 kJ/mol # Calculated enthalpy of reaction UP2 +# Enthalpy of formation: -304 kJ/mol + -analytic -2.4721e+002 -1.5005e-001 1.2243e+005 9.9521e+001 -3.9706e+005 +# -Range: 0-300 + +UP2O7 + UP2O7 +1.0000 H2O = + 1.0000 U++++ + 2.0000 HPO4-- + log_k -32.9922 + -delta_H -37.5256 kJ/mol # Calculated enthalpy of reaction UP2O7 +# Enthalpy of formation: -2852 kJ/mol + -analytic -3.5910e+002 -1.3819e-001 7.6509e+003 1.3804e+002 1.1949e+002 +# -Range: 0-300 + +UP2O7:20H2O + UP2O7:20H2O = + 1.0000 U++++ + 2.0000 HPO4-- + 19.0000 H2O + log_k -28.6300 + -delta_H 0 # Not possible to calculate enthalpy of reaction UP2O7:20H2O +# Enthalpy of formation: 0 kcal/mol + +UPO5 + UPO5 +1.0000 H2O = + 1.0000 H+ + 1.0000 HPO4-- + 1.0000 UO2+ + log_k -19.5754 + -delta_H 32.6294 kJ/mol # Calculated enthalpy of reaction UPO5 +# Enthalpy of formation: -2064 kJ/mol + -analytic -1.5316e+002 -6.0911e-002 7.3255e+002 6.0317e+001 1.1476e+001 +# -Range: 0-300 + +US + US +2.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 HS- + 1.0000 U+++ + log_k 46.6547 + -delta_H -322.894 kJ/mol # Calculated enthalpy of reaction US +# Enthalpy of formation: -322.2 kJ/mol + -analytic -1.0845e+002 -4.0538e-002 1.8749e+004 4.2147e+001 2.9259e+002 +# -Range: 0-300 + +US1.9 + US1.9 +1.9000 H+ = + 0.2000 U+++ + 0.8000 U++++ + 1.9000 HS- + log_k -2.2816 + -delta_H -91.486 kJ/mol # Calculated enthalpy of reaction US1.9 +# Enthalpy of formation: -509.9 kJ/mol + -analytic -2.0534e+002 -6.8390e-002 8.8888e+003 7.8243e+001 1.3876e+002 +# -Range: 0-300 + +US2 + US2 +2.0000 H+ = + 1.0000 U++++ + 2.0000 HS- + log_k -2.3324 + -delta_H -103.017 kJ/mol # Calculated enthalpy of reaction US2 +# Enthalpy of formation: -520.4 kJ/mol + -analytic -2.1819e+002 -7.1522e-002 9.7782e+003 8.2586e+001 1.5264e+002 +# -Range: 0-300 + +US3 + US3 +2.0000 H2O = + 1.0000 H+ + 1.0000 UO2++ + 3.0000 HS- + log_k -16.6370 + -delta_H 43.9515 kJ/mol # Calculated enthalpy of reaction US3 +# Enthalpy of formation: -539.6 kJ/mol + -analytic -2.3635e+002 -9.5877e-002 1.9170e+003 9.7726e+001 2.9982e+001 +# -Range: 0-300 + +USb + USb +3.0000 H+ +1.5000 O2 = + 1.0000 Sb(OH)3 + 1.0000 U+++ + log_k 176.0723 + -delta_H -1106.19 kJ/mol # Calculated enthalpy of reaction USb +# Enthalpy of formation: -138.5 kJ/mol + +USb2 + USb2 +3.0000 H+ +2.2500 O2 +1.5000 H2O = + 1.0000 U+++ + 2.0000 Sb(OH)3 + log_k 223.1358 + -delta_H -1407.02 kJ/mol # Calculated enthalpy of reaction USb2 +# Enthalpy of formation: -173.6 kJ/mol + +Uranium-selenide + 1.0USe +1.7500 O2 +1.0000 H+ = + 0.5000 H2O + 1.0000 SeO3-- + 1.0000 U+++ + log_k 125.6086 + -delta_H -844.278 kJ/mol # Calculated enthalpy of reaction Uranium-selenide +# Enthalpy of formation: -275.7 kJ/mol + -analytic -1.0853e+002 -7.6251e-002 4.3230e+004 4.5189e+001 6.7460e+002 +# -Range: 0-300 + +USe2(alpha) + USe2 +2.7500 O2 +0.5000 H2O = + 1.0000 H+ + 1.0000 U+++ + 2.0000 SeO3-- + log_k 125.4445 + -delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(alpha) +# Enthalpy of formation: -427 kJ/mol + -analytic -2.0454e+002 -1.4191e-001 4.6114e+004 8.7906e+001 7.1963e+002 +# -Range: 0-300 + +USe2(beta) + USe2 +2.7500 O2 +0.5000 H2O = + 1.0000 H+ + 1.0000 U+++ + 2.0000 SeO3-- + log_k 125.2868 + -delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(beta) +# Enthalpy of formation: -427 kJ/mol + -analytic -2.0334e+002 -1.4147e-001 4.6082e+004 8.7349e+001 7.1913e+002 +# -Range: 0-300 + +USe3 + USe3 +3.7500 O2 +1.5000 H2O = + 1.0000 U+++ + 3.0000 H+ + 3.0000 SeO3-- + log_k 147.2214 + -delta_H -1090.42 kJ/mol # Calculated enthalpy of reaction USe3 +# Enthalpy of formation: -452 kJ/mol + -analytic 4.9201e+002 -1.3720e-002 3.2168e+004 -1.8131e+002 5.4609e+002 +# -Range: 0-200 + +Umangite + Cu3Se2 = + 1.0000 Cu++ + 2.0000 Cu+ + 2.0000 Se-- + log_k -93.8412 + -delta_H 0 # Not possible to calculate enthalpy of reaction Umangite +# Enthalpy of formation: -25 kcal/mol + -analytic -7.2308e+001 -2.2566e-003 -2.0738e+004 1.9677e+001 -3.5214e+002 +# -Range: 0-200 + +Uraninite + UO2 +4.0000 H+ = + 1.0000 U++++ + 2.0000 H2O + log_k -4.8372 + -delta_H -77.8767 kJ/mol # Calculated enthalpy of reaction Uraninite +# Enthalpy of formation: -1085 kJ/mol + -analytic -7.5776e+001 -1.0558e-002 5.9677e+003 2.1853e+001 9.3142e+001 +# -Range: 0-300 + +Uranocircite + Ba(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Ba++ + 2.0000 HPO4-- + 2.0000 UO2++ + log_k -19.8057 + -delta_H -72.3317 kJ/mol # Calculated enthalpy of reaction Uranocircite +# Enthalpy of formation: -1215.94 kcal/mol + -analytic -3.6843e+001 -4.3076e-002 1.2427e+003 1.0384e+001 2.1115e+001 +# -Range: 0-200 + +Uranophane + Ca(UO2)2(SiO3)2(OH)2 +6.0000 H+ = + 1.0000 Ca++ + 2.0000 SiO2 + 2.0000 UO2++ + 4.0000 H2O + log_k 17.2850 + -delta_H 0 # Not possible to calculate enthalpy of reaction Uranophane +# Enthalpy of formation: 0 kcal/mol + +V + V +3.0000 H+ +0.7500 O2 = + 1.0000 V+++ + 1.5000 H2O + log_k 106.9435 + -delta_H -680.697 kJ/mol # Calculated enthalpy of reaction V +# Enthalpy of formation: 0 kJ/mol + -analytic -1.0508e+002 -2.1334e-002 4.0364e+004 3.5012e+001 -3.2290e+005 +# -Range: 0-300 + +V2O4 + V2O4 +4.0000 H+ = + 2.0000 H2O + 2.0000 VO++ + log_k 8.5719 + -delta_H -117.564 kJ/mol # Calculated enthalpy of reaction V2O4 +# Enthalpy of formation: -1427.31 kJ/mol + -analytic -1.4429e+002 -3.7423e-002 9.7046e+003 5.3125e+001 1.5147e+002 +# -Range: 0-300 + +V3O5 + V3O5 +8.0000 H+ = + 1.0000 VO++ + 2.0000 V+++ + 4.0000 H2O + log_k 13.4312 + -delta_H -218.857 kJ/mol # Calculated enthalpy of reaction V3O5 +# Enthalpy of formation: -1933.17 kJ/mol + -analytic -1.7652e+002 -2.1959e-002 1.6814e+004 5.6618e+001 2.8559e+002 +# -Range: 0-200 + +V4O7 + V4O7 +10.0000 H+ = + 2.0000 V+++ + 2.0000 VO++ + 5.0000 H2O + log_k 18.7946 + -delta_H -284.907 kJ/mol # Calculated enthalpy of reaction V4O7 +# Enthalpy of formation: -2639.56 kJ/mol + -analytic -2.2602e+002 -3.0261e-002 2.1667e+004 7.3214e+001 3.6800e+002 +# -Range: 0-200 + +Vaesite + NiS2 +1.0000 H2O = + 0.2500 H+ + 0.2500 SO4-- + 1.0000 Ni++ + 1.7500 HS- + log_k -26.7622 + -delta_H 110.443 kJ/mol # Calculated enthalpy of reaction Vaesite +# Enthalpy of formation: -32.067 kcal/mol + -analytic 1.6172e+001 -2.2673e-002 -8.2514e+003 -3.4392e+000 -1.4013e+002 +# -Range: 0-200 + +Vivianite + Fe3(PO4)2:8H2O +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Fe++ + 8.0000 H2O + log_k -4.7237 + -delta_H 0 # Not possible to calculate enthalpy of reaction Vivianite +# Enthalpy of formation: 0 kcal/mol + +W + W +1.5000 O2 +1.0000 H2O = + 1.0000 WO4-- + 2.0000 H+ + log_k 123.4334 + -delta_H -771.668 kJ/mol # Calculated enthalpy of reaction W +# Enthalpy of formation: 0 kJ/mol + -analytic -1.0433e+002 -6.9470e-002 4.0134e+004 4.5993e+001 6.2629e+002 +# -Range: 0-300 + +Wairakite + CaAl2Si4O10(OH)4 +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 4.0000 SiO2 + 6.0000 H2O + log_k 18.0762 + -delta_H -237.781 kJ/mol # Calculated enthalpy of reaction Wairakite +# Enthalpy of formation: -1579.33 kcal/mol + -analytic -1.7914e+001 3.2944e-003 2.2782e+004 -9.0981e+000 -1.6934e+006 +# -Range: 0-300 + +Weeksite + K2(UO2)2(Si2O5)3:4H2O +6.0000 H+ = + 2.0000 K+ + 2.0000 UO2++ + 6.0000 SiO2 + 7.0000 H2O + log_k 15.3750 + -delta_H 0 # Not possible to calculate enthalpy of reaction Weeksite +# Enthalpy of formation: 0 kcal/mol + +Whitlockite + Ca3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Ca++ + log_k -4.2249 + -delta_H -116.645 kJ/mol # Calculated enthalpy of reaction Whitlockite +# Enthalpy of formation: -4096.77 kJ/mol + -analytic -5.3543e+002 -1.8842e-001 1.7176e+004 2.1406e+002 2.6817e+002 +# -Range: 0-300 + +Wilkmanite + Ni3Se4 +1.0000 H2O = + 0.5000 O2 + 2.0000 H+ + 3.0000 Ni++ + 4.0000 Se-- + log_k -152.8793 + -delta_H 0 # Not possible to calculate enthalpy of reaction Wilkmanite +# Enthalpy of formation: -60.285 kcal/mol + -analytic -1.9769e+002 -4.9968e-002 -2.8208e+004 6.2863e+001 -1.1322e+005 +# -Range: 0-300 + +Witherite + BaCO3 +1.0000 H+ = + 1.0000 Ba++ + 1.0000 HCO3- + log_k -2.9965 + -delta_H 17.1628 kJ/mol # Calculated enthalpy of reaction Witherite +# Enthalpy of formation: -297.5 kcal/mol + -analytic -1.2585e+002 -4.4315e-002 2.0227e+003 5.2239e+001 3.1600e+001 +# -Range: 0-300 + +Wollastonite + CaSiO3 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + 1.0000 SiO2 + log_k 13.7605 + -delta_H -76.5756 kJ/mol # Calculated enthalpy of reaction Wollastonite +# Enthalpy of formation: -389.59 kcal/mol + -analytic 3.0931e+001 6.7466e-003 5.1749e+003 -1.3209e+001 -3.4579e+005 +# -Range: 0-300 + +Wurtzite + ZnS +1.0000 H+ = + 1.0000 HS- + 1.0000 Zn++ + log_k -9.1406 + -delta_H 22.3426 kJ/mol # Calculated enthalpy of reaction Wurtzite +# Enthalpy of formation: -45.85 kcal/mol + -analytic -1.5446e+002 -4.8874e-002 2.4551e+003 6.1278e+001 3.8355e+001 +# -Range: 0-300 + +Wustite + Fe.947O +2.0000 H+ = + 0.1060 Fe+++ + 0.8410 Fe++ + 1.0000 H2O + log_k 12.4113 + -delta_H -102.417 kJ/mol # Calculated enthalpy of reaction Wustite +# Enthalpy of formation: -266.265 kJ/mol + -analytic -7.6919e+001 -1.8433e-002 7.3823e+003 2.8312e+001 1.1522e+002 +# -Range: 0-300 + +Xonotlite + Ca6Si6O17(OH)2 +12.0000 H+ = + 6.0000 Ca++ + 6.0000 SiO2 + 7.0000 H2O + log_k 91.8267 + -delta_H -495.457 kJ/mol # Calculated enthalpy of reaction Xonotlite +# Enthalpy of formation: -2397.25 kcal/mol + -analytic 1.6080e+003 3.7309e-001 -2.2548e+004 -6.2716e+002 -3.8346e+002 +# -Range: 0-200 + +Y + Y +3.0000 H+ +0.7500 O2 = + 1.0000 Y+++ + 1.5000 H2O + log_k 184.5689 + -delta_H -1134.7 kJ/mol # Calculated enthalpy of reaction Y +# Enthalpy of formation: 0 kJ/mol + -analytic -6.2641e+001 -2.8062e-002 5.9667e+004 2.2394e+001 9.3107e+002 +# -Range: 0-300 + +Yb + Yb +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Yb++ + log_k 137.1930 + -delta_H -810.303 kJ/mol # Calculated enthalpy of reaction Yb +# Enthalpy of formation: 0 kJ/mol + -analytic -7.4712e+001 -2.0993e-002 4.4129e+004 2.8341e+001 6.8862e+002 +# -Range: 0-300 + +Yb(OH)3 + Yb(OH)3 +3.0000 H+ = + 1.0000 Yb+++ + 3.0000 H2O + log_k 14.6852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3 +# Enthalpy of formation: 0 kcal/mol + +Yb(OH)3(am) + Yb(OH)3 +3.0000 H+ = + 1.0000 Yb+++ + 3.0000 H2O + log_k 18.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3(am) +# Enthalpy of formation: 0 kcal/mol + +Yb2(CO3)3 + Yb2(CO3)3 +3.0000 H+ = + 2.0000 Yb+++ + 3.0000 HCO3- + log_k -2.3136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb2(CO3)3 +# Enthalpy of formation: 0 kcal/mol + +Yb2O3 + Yb2O3 +6.0000 H+ = + 2.0000 Yb+++ + 3.0000 H2O + log_k 47.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb2O3 +# Enthalpy of formation: 0 kcal/mol + +YbF3:.5H2O + YbF3:.5H2O = + 0.5000 H2O + 1.0000 Yb+++ + 3.0000 F- + log_k -16.0000 + -delta_H 0 # Not possible to calculate enthalpy of reaction YbF3:.5H2O +# Enthalpy of formation: 0 kcal/mol + +YbPO4:10H2O + YbPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Yb+++ + 10.0000 H2O + log_k -11.7782 + -delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4:10H2O +# Enthalpy of formation: 0 kcal/mol + +Zincite + ZnO +2.0000 H+ = + 1.0000 H2O + 1.0000 Zn++ + log_k 11.2087 + -delta_H -88.7638 kJ/mol # Calculated enthalpy of reaction Zincite +# Enthalpy of formation: -350.46 kJ/mol + -analytic -8.6681e+001 -1.9324e-002 7.1034e+003 3.2256e+001 1.1087e+002 +# -Range: 0-300 + +Zircon + ZrSiO4 +2.0000 H+ = + 1.0000 SiO2 + 1.0000 Zr(OH)2++ + log_k -15.4193 + -delta_H 64.8635 kJ/mol # Calculated enthalpy of reaction Zircon +# Enthalpy of formation: -2033.4 kJ/mol + -analytic 9.2639e+000 6.5416e-003 5.0759e+002 -8.4547e+000 -6.6155e+005 +# -Range: 0-300 + +Zn + Zn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Zn++ + log_k 68.8035 + -delta_H -433.157 kJ/mol # Calculated enthalpy of reaction Zn +# Enthalpy of formation: 0 kJ/mol + -analytic -6.4131e+001 -2.0009e-002 2.3921e+004 2.3702e+001 3.7329e+002 +# -Range: 0-300 + +Zn(BO2)2 + Zn(BO2)2 +2.0000 H+ +2.0000 H2O = + 1.0000 Zn++ + 2.0000 B(OH)3 + log_k 8.3130 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(BO2)2 +# Enthalpy of formation: 0 kcal/mol + +Zn(ClO4)2:6H2O + Zn(ClO4)2:6H2O = + 1.0000 Zn++ + 2.0000 ClO4- + 6.0000 H2O + log_k 5.6474 + -delta_H 6.31871 kJ/mol # Calculated enthalpy of reaction Zn(ClO4)2:6H2O +# Enthalpy of formation: -2133.39 kJ/mol + -analytic -1.8191e+002 -9.1383e-003 7.4822e+003 6.6751e+001 1.2712e+002 +# -Range: 0-200 + +Zn(IO3)2 + Zn(IO3)2 = + 1.0000 Zn++ + 2.0000 IO3- + log_k -5.3193 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(IO3)2 +# Enthalpy of formation: 0 kcal/mol + +Zn(NO3)2:6H2O + Zn(NO3)2:6H2O = + 1.0000 Zn++ + 2.0000 NO3- + 6.0000 H2O + log_k 3.4102 + -delta_H 24.7577 kJ/mol # Calculated enthalpy of reaction Zn(NO3)2:6H2O +# Enthalpy of formation: -2306.8 kJ/mol + -analytic -1.7152e+002 -1.6875e-002 5.6291e+003 6.5094e+001 9.5649e+001 +# -Range: 0-200 + +Zn(OH)2(beta) + Zn(OH)2 +2.0000 H+ = + 1.0000 Zn++ + 2.0000 H2O + log_k 11.9341 + -delta_H -83.2111 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(beta) +# Enthalpy of formation: -641.851 kJ/mol + -analytic -7.7810e+001 -7.8548e-003 7.1994e+003 2.7455e+001 1.2228e+002 +# -Range: 0-200 + +Zn(OH)2(epsilon) + Zn(OH)2 +2.0000 H+ = + 1.0000 Zn++ + 2.0000 H2O + log_k 11.6625 + -delta_H -81.7811 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(epsilon) +# Enthalpy of formation: -643.281 kJ/mol + -analytic -7.7938e+001 -7.8767e-003 7.1282e+003 2.7496e+001 1.2107e+002 +# -Range: 0-200 + +Zn(OH)2(gamma) + Zn(OH)2 +2.0000 H+ = + 1.0000 Zn++ + 2.0000 H2O + log_k 11.8832 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2(gamma) +# Enthalpy of formation: 0 kcal/mol + +Zn2(OH)3Cl + Zn2(OH)3Cl +3.0000 H+ = + 1.0000 Cl- + 2.0000 Zn++ + 3.0000 H2O + log_k 15.2921 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2(OH)3Cl +# Enthalpy of formation: 0 kcal/mol + +Zn2SO4(OH)2 + Zn2SO4(OH)2 +2.0000 H+ = + 1.0000 SO4-- + 2.0000 H2O + 2.0000 Zn++ + log_k 7.5816 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2SO4(OH)2 +# Enthalpy of formation: 0 kcal/mol + +Zn2SiO4 + Zn2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Zn++ + log_k 13.8695 + -delta_H -119.399 kJ/mol # Calculated enthalpy of reaction Zn2SiO4 +# Enthalpy of formation: -1636.75 kJ/mol + -analytic 2.0970e+002 5.3663e-002 -1.2724e+002 -8.5445e+001 -2.2336e+000 +# -Range: 0-200 + +Zn2TiO4 + Zn2TiO4 +4.0000 H+ = + 1.0000 Ti(OH)4 + 2.0000 Zn++ + log_k 12.3273 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2TiO4 +# Enthalpy of formation: -1647.85 kJ/mol + +Zn3(AsO4)2 + Zn3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Zn++ + log_k 9.3122 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn3(AsO4)2 +# Enthalpy of formation: 0 kcal/mol + +Zn3O(SO4)2 + Zn3O(SO4)2 +2.0000 H+ = + 1.0000 H2O + 2.0000 SO4-- + 3.0000 Zn++ + log_k 19.1188 + -delta_H -258.253 kJ/mol # Calculated enthalpy of reaction Zn3O(SO4)2 +# Enthalpy of formation: -2306.95 kJ/mol + -analytic -3.9661e+001 -4.3860e-002 1.1301e+004 1.3709e+001 1.9193e+002 +# -Range: 0-200 + +Zn5(NO3)2(OH)8 + Zn5(NO3)2(OH)8 +8.0000 H+ = + 2.0000 NO3- + 5.0000 Zn++ + 8.0000 H2O + log_k 42.6674 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn5(NO3)2(OH)8 +# Enthalpy of formation: 0 kcal/mol + +ZnBr2 + ZnBr2 = + 1.0000 Zn++ + 2.0000 Br- + log_k 7.5787 + -delta_H -67.7622 kJ/mol # Calculated enthalpy of reaction ZnBr2 +# Enthalpy of formation: -328.63 kJ/mol + -analytic 6.5789e-002 -2.1477e-002 1.9840e+003 2.9302e+000 3.3691e+001 +# -Range: 0-200 + +ZnBr2:2H2O + ZnBr2:2H2O = + 1.0000 Zn++ + 2.0000 Br- + 2.0000 H2O + log_k 5.2999 + -delta_H -30.9268 kJ/mol # Calculated enthalpy of reaction ZnBr2:2H2O +# Enthalpy of formation: -937.142 kJ/mol + -analytic -4.9260e+001 -2.1682e-002 2.4325e+003 2.1360e+001 4.1324e+001 +# -Range: 0-200 + +ZnCO3:H2O + ZnCO3:H2O +1.0000 H+ = + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Zn++ + log_k 0.1398 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3:H2O +# Enthalpy of formation: 0 kcal/mol + +ZnCl2 + ZnCl2 = + 1.0000 Zn++ + 2.0000 Cl- + log_k 7.0880 + -delta_H -72.4548 kJ/mol # Calculated enthalpy of reaction ZnCl2 +# Enthalpy of formation: -415.09 kJ/mol + -analytic -1.6157e+001 -2.5405e-002 2.6505e+003 8.8584e+000 4.5015e+001 +# -Range: 0-200 + +ZnCl2(NH3)2 + ZnCl2(NH3)2 = + 1.0000 Zn++ + 2.0000 Cl- + 2.0000 NH3 + log_k -6.9956 + -delta_H 27.2083 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)2 +# Enthalpy of formation: -677.427 kJ/mol + -analytic -5.9409e+001 -2.2698e-002 -2.9178e+002 2.4308e+001 -4.9341e+000 +# -Range: 0-200 + +ZnCl2(NH3)4 + ZnCl2(NH3)4 = + 1.0000 Zn++ + 2.0000 Cl- + 4.0000 NH3 + log_k -6.6955 + -delta_H 56.2004 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)4 +# Enthalpy of formation: -869.093 kJ/mol + -analytic -9.9769e+001 -1.9793e-002 4.2916e+002 3.9412e+001 7.3223e+000 +# -Range: 0-200 + +ZnCl2(NH3)6 + ZnCl2(NH3)6 = + 1.0000 Zn++ + 2.0000 Cl- + 6.0000 NH3 + log_k -4.7311 + -delta_H 77.4225 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)6 +# Enthalpy of formation: -1052.99 kJ/mol + -analytic -1.3984e+002 -1.6896e-002 1.5559e+003 5.4524e+001 2.6470e+001 +# -Range: 0-200 + +ZnCr2O4 + ZnCr2O4 +8.0000 H+ = + 1.0000 Zn++ + 2.0000 Cr+++ + 4.0000 H2O + log_k 7.9161 + -delta_H -221.953 kJ/mol # Calculated enthalpy of reaction ZnCr2O4 +# Enthalpy of formation: -370.88 kcal/mol + -analytic -1.7603e+002 -1.0217e-002 1.7414e+004 5.1966e+001 2.9577e+002 +# -Range: 0-200 + +ZnF2 + ZnF2 = + 1.0000 Zn++ + 2.0000 F- + log_k -0.4418 + -delta_H -59.8746 kJ/mol # Calculated enthalpy of reaction ZnF2 +# Enthalpy of formation: -764.206 kJ/mol + -analytic -2.6085e+002 -8.4594e-002 9.0240e+003 1.0318e+002 1.4089e+002 +# -Range: 0-300 + +ZnI2 + ZnI2 = + 1.0000 Zn++ + 2.0000 I- + log_k 7.3885 + -delta_H -59.2332 kJ/mol # Calculated enthalpy of reaction ZnI2 +# Enthalpy of formation: -207.957 kJ/mol + -analytic -1.6472e+001 -2.5573e-002 2.0796e+003 9.9013e+000 3.5320e+001 +# -Range: 0-200 + +ZnSO4 + ZnSO4 = + 1.0000 SO4-- + 1.0000 Zn++ + log_k 3.5452 + -delta_H -80.132 kJ/mol # Calculated enthalpy of reaction ZnSO4 +# Enthalpy of formation: -982.855 kJ/mol + -analytic 6.9905e+000 -1.8046e-002 2.2566e+003 -2.2819e+000 3.8318e+001 +# -Range: 0-200 + +ZnSO4:6H2O + ZnSO4:6H2O = + 1.0000 SO4-- + 1.0000 Zn++ + 6.0000 H2O + log_k -1.6846 + -delta_H -0.412008 kJ/mol # Calculated enthalpy of reaction ZnSO4:6H2O +# Enthalpy of formation: -2777.61 kJ/mol + -analytic -1.4506e+002 -1.8736e-002 5.2179e+003 5.3121e+001 8.8657e+001 +# -Range: 0-200 + +ZnSO4:7H2O + ZnSO4:7H2O = + 1.0000 SO4-- + 1.0000 Zn++ + 7.0000 H2O + log_k -1.8683 + -delta_H 14.0417 kJ/mol # Calculated enthalpy of reaction ZnSO4:7H2O +# Enthalpy of formation: -3077.9 kJ/mol + -analytic -1.6943e+002 -1.8833e-002 5.6484e+003 6.2326e+001 9.5975e+001 +# -Range: 0-200 + +ZnSO4:H2O + ZnSO4:H2O = + 1.0000 H2O + 1.0000 SO4-- + 1.0000 Zn++ + log_k -0.5383 + -delta_H -44.2824 kJ/mol # Calculated enthalpy of reaction ZnSO4:H2O +# Enthalpy of formation: -1304.54 kJ/mol + -analytic -1.7908e+001 -1.8228e-002 1.5811e+003 7.0677e+000 2.6856e+001 +# -Range: 0-200 + +ZnSeO3:H2O + ZnSeO3:H2O = + 1.0000 H2O + 1.0000 SeO3-- + 1.0000 Zn++ + log_k -6.7408 + -delta_H -17.9056 kJ/mol # Calculated enthalpy of reaction ZnSeO3:H2O +# Enthalpy of formation: -930.511 kJ/mol + -analytic -1.8569e+001 -1.9929e-002 6.4377e+001 7.0892e+000 1.0996e+000 +# -Range: 0-200 + +Zoisite + Ca2Al3(SiO4)3OH +13.0000 H+ = + 2.0000 Ca++ + 3.0000 Al+++ + 3.0000 SiO2 + 7.0000 H2O + log_k 43.3017 + -delta_H -458.131 kJ/mol # Calculated enthalpy of reaction Zoisite +# Enthalpy of formation: -1643.69 kcal/mol + -analytic 2.5321e+000 -3.5886e-002 1.9902e+004 -6.2443e+000 3.1055e+002 +# -Range: 0-300 + +Zr + Zr +2.0000 H+ +1.0000 O2 = + 1.0000 Zr(OH)2++ + log_k 177.6471 + -delta_H -1078.71 kJ/mol # Calculated enthalpy of reaction Zr +# Enthalpy of formation: 0 kJ/mol + -analytic -2.8360e+001 -1.5214e-002 5.8045e+004 7.8012e+000 -3.0657e+005 +# -Range: 0-300 + +ZrB2 + ZrB2 +3.0000 H+ +2.0000 H2O +0.5000 O2 = + 1.0000 B(OH)3 + 1.0000 BH4- + 1.0000 Zr++++ + log_k 103.4666 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrB2 +# Enthalpy of formation: -326.628 kJ/mol + +ZrC + ZrC +3.0000 H+ +2.0000 O2 = + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Zr++++ + log_k 207.0906 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrC +# Enthalpy of formation: -203.008 kJ/mol + +ZrCl + ZrCl +3.0000 H+ +0.7500 O2 = + 1.0000 Cl- + 1.0000 Zr++++ + 1.5000 H2O + log_k 130.9450 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl +# Enthalpy of formation: -303.211 kJ/mol + +ZrCl2 + ZrCl2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Zr++++ + 2.0000 Cl- + log_k 96.3205 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl2 +# Enthalpy of formation: -531.021 kJ/mol + +ZrCl3 + ZrCl3 +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Zr++++ + 3.0000 Cl- + log_k 62.4492 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl3 +# Enthalpy of formation: -754.997 kJ/mol + +ZrCl4 + ZrCl4 = + 1.0000 Zr++++ + 4.0000 Cl- + log_k 27.9824 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl4 +# Enthalpy of formation: -980.762 kJ/mol + +ZrF4(beta) + ZrF4 = + 1.0000 Zr++++ + 4.0000 F- + log_k -27.7564 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(beta) +# Enthalpy of formation: -1911.26 kJ/mol + +ZrH2 + ZrH2 +4.0000 H+ +1.5000 O2 = + 1.0000 Zr++++ + 3.0000 H2O + log_k 198.3224 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrH2 +# Enthalpy of formation: -168.946 kJ/mol + +ZrN + ZrN +4.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 NH3 + 1.0000 Zr++++ + log_k 59.1271 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrN +# Enthalpy of formation: -365 kJ/mol + +O-phthalic_acid + H2O_phthalate = + 1.0000 O_phthalate-2 + 2.0000 H+ + log_k -9.7755 + -delta_H 0 # Not possible to calculate enthalpy of reaction O-phthalic_acid +# Enthalpy of formation: -186.88 kJ/mol + -analytic 7.3450e+001 1.9477e-002 -3.6511e+003 -3.1035e+001 -6.2027e+001 +# -Range: 0-200 +Br2(l) + Br2 +1.0000 H2O = + 0.5000 O2 + 2.0000 Br- + 2.0000 H+ + log_k -6.5419 + -delta_H 36.7648 kJ/mol # Calculated enthalpy of reaction Br2(l) +# Enthalpy of formation: 0 kJ/mol + -analytic -1.5875e+002 -5.8039e-002 1.5583e+003 6.6381e+001 2.4362e+001 +# -Range: 0-300 + +Hg(l) + Hg +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hg++ + log_k 14.1505 + -delta_H -109.608 kJ/mol # Calculated enthalpy of reaction Hg(l) +# Enthalpy of formation: 0 kcal/mol + -analytic -6.6462e+001 -1.8504e-002 7.3141e+003 2.4888e+001 1.1415e+002 +# -Range: 0-300 + +Ag(g) + Ag +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Ag+ + log_k 51.0924 + -delta_H -319.035 kJ/mol # Calculated enthalpy of reaction Ag(g) +# Enthalpy of formation: 284.9 kJ/mol + -analytic -5.8006e+000 1.7178e-003 1.6809e+004 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +Al(g) + Al +3.0000 H+ +0.7500 O2 = + 1.0000 Al+++ + 1.5000 H2O + log_k 200.6258 + -delta_H -1288.06 kJ/mol # Calculated enthalpy of reaction Al(g) +# Enthalpy of formation: 330 kJ/mol + -analytic 9.6402e+000 -6.9301e-003 6.5270e+004 -1.0461e+001 1.1084e+003 +# -Range: 0-200 + +Am(g) + Am +3.0000 H+ +0.7500 O2 = + 1.0000 Am+++ + 1.5000 H2O + log_k 211.7865 + -delta_H -1320.16 kJ/mol # Calculated enthalpy of reaction Am(g) +# Enthalpy of formation: 283.8 kJ/mol + -analytic -1.4236e+001 -8.7560e-003 6.8166e+004 0.0000e+000 0.0000e+000 +# -Range: 0-300 + +AmF3(g) + AmF3 = + 1.0000 Am+++ + 3.0000 F- + log_k 49.8631 + -delta_H -455.843 kJ/mol # Calculated enthalpy of reaction AmF3(g) +# Enthalpy of formation: -1166.9 kJ/mol + -analytic -4.7209e+001 -3.6440e-002 2.2278e+004 1.3418e+001 3.7833e+002 +# -Range: 0-200 + +Ar(g) + Ar = + 1.0000 Ar + log_k -2.8587 + -delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction Ar(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -7.4387e+000 7.8991e-003 0.0000e+000 0.0000e+000 1.9830e+005 +# -Range: 0-300 + +B(g) + B +1.5000 H2O +0.7500 O2 = + 1.0000 B(OH)3 + log_k 200.8430 + -delta_H -1201.68 kJ/mol # Calculated enthalpy of reaction B(g) +# Enthalpy of formation: 565 kJ/mol + -analytic 1.0834e+002 1.0606e-002 5.8150e+004 -4.2720e+001 9.8743e+002 +# -Range: 0-200 + +BF3(g) + BF3 +3.0000 H2O = + 1.0000 B(OH)3 + 3.0000 F- + 3.0000 H+ + log_k -2.9664 + -delta_H -87.0627 kJ/mol # Calculated enthalpy of reaction BF3(g) +# Enthalpy of formation: -1136 kJ/mol + -analytic 5.2848e+001 -2.4617e-002 -1.8159e+002 -1.9350e+001 -3.1018e+000 +# -Range: 0-200 + +Be(g) + Be +2.0000 H+ +0.5000 O2 = + 1.0000 Be++ + 1.0000 H2O + log_k 361.9343 + -delta_H 0 # Not possible to calculate enthalpy of reaction Be(g) +# Enthalpy of formation: 0 kcal/mol + +Br2(g) + Br2 +1.0000 H2O = + 0.5000 O2 + 2.0000 Br- + 2.0000 H+ + log_k -5.9979 + -delta_H 5.85481 kJ/mol # Calculated enthalpy of reaction Br2(g) +# Enthalpy of formation: 30.91 kJ/mol + -analytic -3.2403e+000 -1.7609e-002 -1.4941e+003 3.0300e+000 -2.5370e+001 +# -Range: 0-200 + +C(g) + C +1.0000 H2O +1.0000 O2 = + 1.0000 H+ + 1.0000 HCO3- + log_k 181.7723 + -delta_H -1108.64 kJ/mol # Calculated enthalpy of reaction C(g) +# Enthalpy of formation: 716.68 kJ/mol + -analytic 1.0485e+002 1.7907e-003 5.2768e+004 -4.0661e+001 8.9605e+002 +# -Range: 0-200 + +C2H4(g) + C2H4 = + 1.0000 C2H4 + log_k -2.3236 + -delta_H -16.4431 kJ/mol # Calculated enthalpy of reaction Ethylene(g) +# Enthalpy of formation: 12.5 kcal/mol + -analytic -7.5368e+000 8.4676e-003 0.0000e+000 0.0000e+000 2.3971e+005 +# -Range: 0-300 + +CH4(g) + CH4 = + 1.0000 CH4 + log_k -2.8502 + -delta_H -13.0959 kJ/mol # Calculated enthalpy of reaction CH4(g) +# Enthalpy of formation: -17.88 kcal/mol + -analytic -2.4027e+001 4.7146e-003 3.7227e+002 6.4264e+000 2.3362e+005 +# -Range: 0-300 + +CO(g) +# CO +1.0000 H2O +0.5000 O2 = + 1.0000 H+ + 1.0000 HCO3- +# log_k 38.6934 +# -analytic -6.1217e+001 -3.1388e-002 1.5283e+004 2.3433e+001 2.3850e+002 +# -Range: 0-300 + CO = CO + log_k -3.0068 + -delta_H -10.4349 kJ/mol # Calculated enthalpy of reaction CO(g) +# Enthalpy of formation: -26.416 kcal/mol + -analytic -8.0849e+000 9.2114e-003 0.0000e+000 0.0000e+000 2.0813e+005 +# -Range: 0-300 + +CO2(g) + CO2 +1.0000 H2O = + 1.0000 H+ + 1.0000 HCO3- + log_k -7.8136 + -delta_H -10.5855 kJ/mol # Calculated enthalpy of reaction CO2(g) +# Enthalpy of formation: -94.051 kcal/mol + -analytic -8.5938e+001 -3.0431e-002 2.0702e+003 3.2427e+001 3.2328e+001 +# -Range: 0-300 + +Ca(g) + Ca +2.0000 H+ +0.5000 O2 = + 1.0000 Ca++ + 1.0000 H2O + log_k 165.0778 + -delta_H -1000.65 kJ/mol # Calculated enthalpy of reaction Ca(g) +# Enthalpy of formation: 177.8 kJ/mol + -analytic -7.3029e+000 -4.8208e-003 5.1822e+004 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +Cd(g) + Cd +2.0000 H+ +0.5000 O2 = + 1.0000 Cd++ + 1.0000 H2O + log_k 70.1363 + -delta_H -467.469 kJ/mol # Calculated enthalpy of reaction Cd(g) +# Enthalpy of formation: 111.8 kJ/mol + -analytic -9.8665e+000 -3.0921e-003 2.4126e+004 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +Cl2(g) + Cl2 +1.0000 H2O = + 0.5000 O2 + 2.0000 Cl- + 2.0000 H+ + log_k 3.0004 + -delta_H -54.3878 kJ/mol # Calculated enthalpy of reaction Cl2(g) +# Enthalpy of formation: 0 kJ/mol + -analytic -1.9456e+001 -2.1491e-002 2.0652e+003 8.8629e+000 3.5076e+001 +# -Range: 0-200 + +Cs(g) + Cs +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Cs+ + log_k 81.2805 + -delta_H -474.413 kJ/mol # Calculated enthalpy of reaction Cs(g) +# Enthalpy of formation: 76.5 kJ/mol + -analytic 4.1676e+001 9.1952e-003 2.3401e+004 -1.6824e+001 3.9736e+002 +# -Range: 0-200 + +Cu(g) + Cu +2.0000 H+ +0.5000 O2 = + 1.0000 Cu++ + 1.0000 H2O + log_k 83.6618 + -delta_H -551.483 kJ/mol # Calculated enthalpy of reaction Cu(g) +# Enthalpy of formation: 337.4 kJ/mol + -analytic -1.1249e+001 -2.7585e-003 2.8541e+004 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +F2(g) + F2 +1.0000 H2O = + 0.5000 O2 + 2.0000 F- + 2.0000 H+ + log_k 55.7197 + -delta_H -390.924 kJ/mol # Calculated enthalpy of reaction F2(g) +# Enthalpy of formation: 0 kJ/mol + -analytic -3.2664e+001 -2.1035e-002 1.9974e+004 1.1174e+001 3.3920e+002 +# -Range: 0-200 + +H2(g) +# H2 +0.5000 O2 = + 1.0000 H2O +# log_k 43.0016 +# -analytic -1.1609e+001 -3.7580e-003 1.5068e+004 2.4198e+000 -7.0997e+004 +# -Range: 0-300 + H2 = H2 + log_k -3.1050 + -delta_H -4.184 kJ/mol # Calculated enthalpy of reaction H2(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -9.3114e+000 4.6473e-003 -4.9335e+001 1.4341e+000 1.2815e+005 +# -Range: 0-300 + +H2O(g) + H2O = + 1.0000 H2O + log_k 1.5854 + -delta_H -43.4383 kJ/mol # Calculated enthalpy of reaction H2O(g) +# Enthalpy of formation: -57.935 kcal/mol + -analytic -1.4782e+001 1.0752e-003 2.7519e+003 2.7548e+000 4.2945e+001 +# -Range: 0-300 + +H2S(g) + H2S = + 1.0000 H+ + 1.0000 HS- + log_k -7.9759 + -delta_H 4.5229 kJ/mol # Calculated enthalpy of reaction H2S(g) +# Enthalpy of formation: -4.931 kcal/mol + -analytic -9.7354e+001 -3.1576e-002 1.8285e+003 3.7440e+001 2.8560e+001 +# -Range: 0-300 + +HBr(g) + HBr = + 1.0000 Br- + 1.0000 H+ + log_k 8.8815 + -delta_H -85.2134 kJ/mol # Calculated enthalpy of reaction HBr(g) +# Enthalpy of formation: -36.29 kJ/mol + -analytic 8.1303e+000 -6.6641e-003 3.3951e+003 -3.4973e+000 5.7651e+001 +# -Range: 0-200 + +HCl(g) + HCl = + 1.0000 Cl- + 1.0000 H+ + log_k 6.3055 + -delta_H -74.7697 kJ/mol # Calculated enthalpy of reaction HCl(g) +# Enthalpy of formation: -92.31 kJ/mol + -analytic -2.8144e-001 -8.6776e-003 3.0668e+003 -4.5105e-001 5.2078e+001 +# -Range: 0-200 + +HF(g) + HF = + 1.0000 F- + 1.0000 H+ + log_k 1.1126 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g) +# Enthalpy of formation: 619.234 kJ/mol + -analytic -8.5783e+000 -8.8440e-003 2.6279e+003 1.4180e+000 4.4628e+001 +# -Range: 0-200 + +HI(g) + HI = + 1.0000 H+ + 1.0000 I- + log_k 9.3944 + -delta_H -83.4024 kJ/mol # Calculated enthalpy of reaction HI(g) +# Enthalpy of formation: 26.5 kJ/mol + -analytic 5.8250e-003 -8.7146e-003 3.5728e+003 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +He(g) + He = + 1.0000 He + log_k -3.4143 + -delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction He(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -1.3402e+001 4.6358e-003 1.8295e+002 2.8070e+000 9.3373e+004 +# -Range: 0-300 + +Hf(g) + Hf +4.0000 H+ +1.0000 O2 = + 1.0000 Hf++++ + 2.0000 H2O + log_k 290.9782 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g) +# Enthalpy of formation: 0 kJ/mol + +Hg(g) + Hg +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hg++ + log_k 19.7290 + -delta_H -170.988 kJ/mol # Calculated enthalpy of reaction Hg(g) +# Enthalpy of formation: 61.38 kJ/mol + -analytic -1.6232e+001 -3.2863e-003 8.9831e+003 2.7505e+000 1.5255e+002 +# -Range: 0-200 + +I2(g) + I2 +1.0000 H2O = + 0.5000 O2 + 2.0000 H+ + 2.0000 I- + log_k -21.4231 + -delta_H 103.547 kJ/mol # Calculated enthalpy of reaction I2(g) +# Enthalpy of formation: 62.42 kJ/mol + -analytic -2.0271e+001 -2.1890e-002 -6.0267e+003 1.0339e+001 -1.0233e+002 +# -Range: 0-200 + +K(g) + K +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 K+ + log_k 81.5815 + -delta_H -481.055 kJ/mol # Calculated enthalpy of reaction K(g) +# Enthalpy of formation: 89 kJ/mol + -analytic 1.0278e+001 3.0700e-003 2.4729e+004 -5.0763e+000 4.1994e+002 +# -Range: 0-200 + +Kr(g) + Kr = + 1.0000 Kr + log_k -2.6051 + -delta_H -15.2716 kJ/mol # Calculated enthalpy of reaction Kr(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -2.1251e+001 4.8308e-003 4.2971e+002 5.3591e+000 2.2304e+005 +# -Range: 0-300 + +Li(g) + Li +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Li+ + log_k 94.9423 + -delta_H -577.639 kJ/mol # Calculated enthalpy of reaction Li(g) +# Enthalpy of formation: 159.3 kJ/mol + -analytic -2.5692e+001 -1.4385e-003 3.0936e+004 6.9899e+000 5.2535e+002 +# -Range: 0-200 + +Mg(g) + Mg +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Mg++ + log_k 142.2494 + -delta_H -892.831 kJ/mol # Calculated enthalpy of reaction Mg(g) +# Enthalpy of formation: 147.1 kJ/mol + -analytic -1.3470e+000 -7.7402e-004 4.5992e+004 -4.2207e+000 7.8101e+002 +# -Range: 0-200 + +N2(g) +# N2 +3.0000 H2O = + 1.5000 O2 + 2.0000 NH3 +# log_k -119.6473 +# -analytic 2.4168e+001 1.6489e-002 -3.6869e+004 -1.1181e+001 2.3178e+005 +# -Range: 0-300 + N2 = N2 + log_k -3.1864 + -delta_H -10.4391 kJ/mol # Calculated enthalpy of reaction N2(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -7.6452e+000 7.9606e-003 0.0000e+000 0.0000e+000 1.8604e+005 +# -Range: 0-300 +NH3(g) + NH3 = + 1.0000 NH3 + log_k 1.7966 + -delta_H -35.2251 kJ/mol # Calculated enthalpy of reaction NH3(g) +# Enthalpy of formation: -11.021 kcal/mol + -analytic -1.8758e+001 3.3670e-004 2.5113e+003 4.8619e+000 3.9192e+001 +# -Range: 0-300 + +NO(g) + NO +0.5000 H2O +0.2500 O2 = + 1.0000 H+ + 1.0000 NO2- + log_k 0.7554 + -delta_H -48.8884 kJ/mol # Calculated enthalpy of reaction NO(g) +# Enthalpy of formation: 90.241 kJ/mol + -analytic 8.2147e+000 -1.2708e-001 -6.0593e+003 2.0504e+001 -9.4551e+001 +# -Range: 0-300 + +NO2(g) + NO2 +0.5000 H2O +0.2500 O2 = + 1.0000 H+ + 1.0000 NO3- + log_k 8.3673 + -delta_H -94.0124 kJ/mol # Calculated enthalpy of reaction NO2(g) +# Enthalpy of formation: 33.154 kJ/mol + -analytic 9.4389e+001 -2.7511e-001 -1.6783e+004 2.1127e+001 -2.6191e+002 +# -Range: 0-300 + +Na(g) + Na +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Na+ + log_k 80.8640 + -delta_H -487.685 kJ/mol # Calculated enthalpy of reaction Na(g) +# Enthalpy of formation: 107.5 kJ/mol + -analytic -6.0156e+000 2.4712e-003 2.5682e+004 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +Ne(g) + Ne = + 1.0000 Ne + log_k -3.3462 + -delta_H -3.64008 kJ/mol # Calculated enthalpy of reaction Ne(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -6.5169e+000 6.3991e-003 0.0000e+000 0.0000e+000 1.1271e+005 +# -Range: 0-300 + +O2(g) + O2 = + 1.0000 O2 + log_k -2.8983 + -delta_H -12.1336 kJ/mol # Calculated enthalpy of reaction O2(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -7.5001e+000 7.8981e-003 0.0000e+000 0.0000e+000 2.0027e+005 +# -Range: 0-300 + +Pb(g) + Pb +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Pb++ + log_k 75.6090 + -delta_H -474.051 kJ/mol # Calculated enthalpy of reaction Pb(g) +# Enthalpy of formation: 195.2 kJ/mol + -analytic 2.5752e+001 2.1307e-003 2.3397e+004 -1.1825e+001 3.9730e+002 +# -Range: 0-200 + +Rb(g) + Rb +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Rb+ + log_k 80.4976 + -delta_H -471.909 kJ/mol # Calculated enthalpy of reaction Rb(g) +# Enthalpy of formation: 80.9 kJ/mol + -analytic 2.6839e+001 5.9775e-003 2.3720e+004 -1.1189e+001 4.0279e+002 +# -Range: 0-200 + +Rn(g) + Rn = + 1.0000 Rn + log_k -2.0451 + -delta_H -20.92 kJ/mol # Calculated enthalpy of reaction Rn(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -3.0258e+001 4.9893e-003 1.4118e+002 8.8798e+000 3.8095e+005 +# -Range: 0-300 + +RuCl3(g) + RuCl3 = + 1.0000 Ru+++ + 3.0000 Cl- + log_k 41.5503 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3(g) +# Enthalpy of formation: 16.84 kJ/mol + +RuO3(g) + RuO3 +1.0000 H2O = + 1.0000 RuO4-- + 2.0000 H+ + log_k 2.3859 + -delta_H -100.369 kJ/mol # Calculated enthalpy of reaction RuO3(g) +# Enthalpy of formation: -70.868 kJ/mol + -analytic 1.1106e+002 1.7191e-002 6.8526e+002 -4.6922e+001 1.1598e+001 +# -Range: 0-200 + +S2(g) + S2 +2.0000 H2O = + 0.5000 SO4-- + 1.5000 HS- + 2.5000 H+ + log_k -7.1449 + -delta_H -35.656 kJ/mol # Calculated enthalpy of reaction S2(g) +# Enthalpy of formation: 30.681 kcal/mol + -analytic -1.8815e+002 -7.7069e-002 4.8816e+003 7.5802e+001 7.6228e+001 +# -Range: 0-300 + +SO2(g) + SO2 = SO2 + log_k 0.1700 + -delta_H 0 # Not possible to calculate enthalpy of reaction SO2(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -2.0205e+001 2.8861e-003 1.4862e+003 5.2958e+000 1.2721e+005 +# -Range: 0-300 + +Si(g) + Si +1.0000 O2 = + 1.0000 SiO2 + log_k 219.9509 + -delta_H -1315.57 kJ/mol # Calculated enthalpy of reaction Si(g) +# Enthalpy of formation: 450 kJ/mol + -analytic 4.1998e+002 8.0113e-002 5.4468e+004 -1.6433e+002 9.2480e+002 +# -Range: 0-200 + +SiF4(g) + SiF4 +2.0000 H2O = + 1.0000 SiO2 + 4.0000 F- + 4.0000 H+ + log_k -15.1931 + -delta_H -32.4123 kJ/mol # Calculated enthalpy of reaction SiF4(g) +# Enthalpy of formation: -1615 kJ/mol + -analytic 3.4941e+002 3.3668e-002 -1.2780e+004 -1.3410e+002 -2.1714e+002 +# -Range: 0-200 + +Sn(g) + Sn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Sn++ + log_k 94.5019 + -delta_H -589.758 kJ/mol # Calculated enthalpy of reaction Sn(g) +# Enthalpy of formation: 301.2 kJ/mol + -analytic 1.4875e+001 -5.6877e-005 2.9728e+004 -8.1131e+000 5.0482e+002 +# -Range: 0-200 + +Tc2O7(g) + Tc2O7 +1.0000 H2O = + 2.0000 H+ + 2.0000 TcO4- + log_k 21.3593 + -delta_H -158.131 kJ/mol # Calculated enthalpy of reaction Tc2O7(g) +# Enthalpy of formation: -988.569 kJ/mol + -analytic 7.4140e+001 1.5668e-002 5.6360e+003 -3.0860e+001 9.5682e+001 +# -Range: 0-200 + +Th(g) + Th +4.0000 H+ +1.0000 O2 = + 1.0000 Th++++ + 2.0000 H2O + log_k 307.8413 + -delta_H -1930.56 kJ/mol # Calculated enthalpy of reaction Th(g) +# Enthalpy of formation: 602 kJ/mol + -analytic 1.8496e+001 2.7318e-003 9.8807e+004 -1.7332e+001 1.6779e+003 +# -Range: 0-200 + +Ti(g) + Ti +2.0000 H2O +1.0000 O2 = + 1.0000 Ti(OH)4 + log_k 224.3510 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti(g) +# Enthalpy of formation: 473 kJ/mol + +TiBr4(g) + TiBr4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 Br- + 4.0000 H+ + log_k 36.6695 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4(g) +# Enthalpy of formation: -549.339 kJ/mol + +TiCl4(g) + TiCl4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 Cl- + 4.0000 H+ + log_k 28.0518 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl4(g) +# Enthalpy of formation: -763.2 kJ/mol + +TiO(g) + TiO +2.0000 H2O +0.5000 O2 = + 1.0000 Ti(OH)4 + log_k 145.5711 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiO(g) +# Enthalpy of formation: 17.144 kJ/mol + +U(g) + U +2.0000 H+ +1.5000 O2 = + 1.0000 H2O + 1.0000 UO2++ + log_k 298.3441 + -delta_H -1819.64 kJ/mol # Calculated enthalpy of reaction U(g) +# Enthalpy of formation: 533 kJ/mol + -analytic 3.7536e+001 -6.3804e-003 9.2048e+004 -1.8614e+001 1.4363e+003 +# -Range: 0-300 + +U2Cl10(g) + U2Cl10 +4.0000 H2O = + 2.0000 UO2+ + 8.0000 H+ + 10.0000 Cl- + log_k 82.7621 + -delta_H -609.798 kJ/mol # Calculated enthalpy of reaction U2Cl10(g) +# Enthalpy of formation: -1967.9 kJ/mol + -analytic -7.5513e+002 -3.0070e-001 4.5824e+004 3.1267e+002 7.1526e+002 +# -Range: 0-300 + +U2Cl8(g) + U2Cl8 = + 2.0000 U++++ + 8.0000 Cl- + log_k 82.4059 + -delta_H -769.437 kJ/mol # Calculated enthalpy of reaction U2Cl8(g) +# Enthalpy of formation: -1749.6 kJ/mol + -analytic -7.4441e+002 -2.6943e-001 5.4358e+004 2.9287e+002 8.4843e+002 +# -Range: 0-300 + +U2F10(g) + U2F10 +4.0000 H2O = + 2.0000 UO2+ + 8.0000 H+ + 10.0000 F- + log_k -12.2888 + -delta_H -239.377 kJ/mol # Calculated enthalpy of reaction U2F10(g) +# Enthalpy of formation: -4021 kJ/mol + -analytic -9.1542e+002 -3.2040e-001 3.1047e+004 3.6143e+002 4.8473e+002 +# -Range: 0-300 + +UBr(g) + UBr +1.0000 O2 = + 1.0000 Br- + 1.0000 UO2+ + log_k 224.8412 + -delta_H -1381.5 kJ/mol # Calculated enthalpy of reaction UBr(g) +# Enthalpy of formation: 247 kJ/mol + -analytic -3.1193e+002 -6.3059e-002 8.7633e+004 1.1032e+002 -1.0104e+006 +# -Range: 0-300 + +UBr2(g) + UBr2 +1.0000 O2 = + 1.0000 UO2++ + 2.0000 Br- + log_k 192.6278 + -delta_H -1218.87 kJ/mol # Calculated enthalpy of reaction UBr2(g) +# Enthalpy of formation: -31 kJ/mol + -analytic -1.2277e+002 -6.4613e-002 6.4196e+004 4.8209e+001 1.0018e+003 +# -Range: 0-300 + +UBr3(g) + UBr3 = + 1.0000 U+++ + 3.0000 Br- + log_k 67.8918 + -delta_H -489.61 kJ/mol # Calculated enthalpy of reaction UBr3(g) +# Enthalpy of formation: -364 kJ/mol + -analytic -2.5784e+002 -9.7583e-002 3.0225e+004 1.0240e+002 4.7171e+002 +# -Range: 0-300 + +UBr4(g) + UBr4 = + 1.0000 U++++ + 4.0000 Br- + log_k 54.2926 + -delta_H -467.113 kJ/mol # Calculated enthalpy of reaction UBr4(g) +# Enthalpy of formation: -610.1 kJ/mol + -analytic -3.5205e+002 -1.2867e-001 3.0898e+004 1.3781e+002 4.8223e+002 +# -Range: 0-300 + +UBr5(g) + UBr5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Br- + log_k 61.4272 + -delta_H -423.222 kJ/mol # Calculated enthalpy of reaction UBr5(g) +# Enthalpy of formation: -637.745 kJ/mol + -analytic -3.4693e+002 -1.4298e-001 2.8151e+004 1.4406e+002 4.3938e+002 +# -Range: 0-300 + +UCl(g) + UCl +1.0000 O2 = + 1.0000 Cl- + 1.0000 UO2+ + log_k 221.7887 + -delta_H -1368.27 kJ/mol # Calculated enthalpy of reaction UCl(g) +# Enthalpy of formation: 188.2 kJ/mol + -analytic -4.1941e+001 -2.7879e-002 7.0800e+004 1.3954e+001 1.1048e+003 +# -Range: 0-300 + +UCl2(g) + UCl2 +1.0000 O2 = + 1.0000 UO2++ + 2.0000 Cl- + log_k 183.7912 + -delta_H -1178.03 kJ/mol # Calculated enthalpy of reaction UCl2(g) +# Enthalpy of formation: -163 kJ/mol + -analytic -1.3677e+002 -6.7829e-002 6.2413e+004 5.3100e+001 9.7394e+002 +# -Range: 0-300 + +UCl3(g) + UCl3 = + 1.0000 U+++ + 3.0000 Cl- + log_k 58.6335 + -delta_H -453.239 kJ/mol # Calculated enthalpy of reaction UCl3(g) +# Enthalpy of formation: -537.1 kJ/mol + -analytic -2.7942e+002 -1.0243e-001 2.8859e+004 1.0982e+002 4.5040e+002 +# -Range: 0-300 + +UCl4(g) + UCl4 = + 1.0000 U++++ + 4.0000 Cl- + log_k 46.3988 + -delta_H -441.419 kJ/mol # Calculated enthalpy of reaction UCl4(g) +# Enthalpy of formation: -818.1 kJ/mol + -analytic -3.7971e+002 -1.3504e-001 3.0243e+004 1.4746e+002 4.7202e+002 +# -Range: 0-300 + +UCl5(g) + UCl5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Cl- + log_k 54.5311 + -delta_H -406.349 kJ/mol # Calculated enthalpy of reaction UCl5(g) +# Enthalpy of formation: -882.5 kJ/mol + -analytic -3.8234e+002 -1.5109e-001 2.8170e+004 1.5654e+002 4.3968e+002 +# -Range: 0-300 + +UCl6(g) + UCl6 +2.0000 H2O = + 1.0000 UO2++ + 4.0000 H+ + 6.0000 Cl- + log_k 63.4791 + -delta_H -462.301 kJ/mol # Calculated enthalpy of reaction UCl6(g) +# Enthalpy of formation: -987.5 kJ/mol + -analytic -4.7128e+002 -1.9133e-001 3.2528e+004 1.9503e+002 5.0771e+002 +# -Range: 0-300 + +UF(g) + UF +1.0000 O2 = + 1.0000 F- + 1.0000 UO2+ + log_k 206.2684 + -delta_H -1296.34 kJ/mol # Calculated enthalpy of reaction UF(g) +# Enthalpy of formation: -52 kJ/mol + -analytic -6.1248e+001 -3.0360e-002 6.7619e+004 2.0095e+001 1.0551e+003 +# -Range: 0-300 + +UF2(g) + UF2 +1.0000 O2 = + 1.0000 UO2++ + 2.0000 F- + log_k 172.3563 + -delta_H -1147.56 kJ/mol # Calculated enthalpy of reaction UF2(g) +# Enthalpy of formation: -530 kJ/mol + -analytic -4.3462e+002 -1.0881e-001 7.6778e+004 1.5835e+002 -8.8536e+005 +# -Range: 0-300 + +UF3(g) + UF3 = + 1.0000 U+++ + 3.0000 F- + log_k 47.2334 + -delta_H -440.943 kJ/mol # Calculated enthalpy of reaction UF3(g) +# Enthalpy of formation: -1054.2 kJ/mol + -analytic -3.3058e+002 -1.0866e-001 2.9694e+004 1.2551e+002 4.6344e+002 +# -Range: 0-300 + +UF4(g) + UF4 = + 1.0000 U++++ + 4.0000 F- + log_k 14.5980 + -delta_H -331.39 kJ/mol # Calculated enthalpy of reaction UF4(g) +# Enthalpy of formation: -1601.2 kJ/mol + -analytic -4.4692e+002 -1.4314e-001 2.6427e+004 1.6791e+002 4.1250e+002 +# -Range: 0-300 + +UF5(g) + UF5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 F- + log_k 6.3801 + -delta_H -220.188 kJ/mol # Calculated enthalpy of reaction UF5(g) +# Enthalpy of formation: -1910 kJ/mol + -analytic -4.6981e+002 -1.6177e-001 2.0986e+004 1.8345e+002 3.2760e+002 +# -Range: 0-300 + +UF6(g) + UF6 +2.0000 H2O = + 1.0000 UO2++ + 4.0000 H+ + 6.0000 F- + log_k 18.2536 + -delta_H -310.809 kJ/mol # Calculated enthalpy of reaction UF6(g) +# Enthalpy of formation: -2148.6 kJ/mol + -analytic -5.7661e+002 -2.0409e-001 2.7680e+004 2.2743e+002 4.3209e+002 +# -Range: 0-300 + +UI(g) + UI +1.0000 O2 = + 1.0000 I- + 1.0000 UO2+ + log_k 230.8161 + -delta_H -1410.9 kJ/mol # Calculated enthalpy of reaction UI(g) +# Enthalpy of formation: 341 kJ/mol + -analytic -3.5819e+001 -2.6631e-002 7.2899e+004 1.2133e+001 1.1375e+003 +# -Range: 0-300 + +UI2(g) + UI2 +1.0000 O2 = + 1.0000 UO2++ + 2.0000 I- + log_k 194.5395 + -delta_H -1220.67 kJ/mol # Calculated enthalpy of reaction UI2(g) +# Enthalpy of formation: 100 kJ/mol + -analytic -3.3543e+002 -9.5116e-002 7.6218e+004 1.2543e+002 -6.8683e+005 +# -Range: 0-300 + +UI3(g) + UI3 = + 1.0000 U+++ + 3.0000 I- + log_k 75.6033 + -delta_H -519.807 kJ/mol # Calculated enthalpy of reaction UI3(g) +# Enthalpy of formation: -140 kJ/mol + -analytic -2.6095e+002 -9.8782e-002 3.1972e+004 1.0456e+002 4.9897e+002 +# -Range: 0-300 + +UI4(g) + UI4 = + 1.0000 U++++ + 4.0000 I- + log_k 64.3272 + -delta_H -510.01 kJ/mol # Calculated enthalpy of reaction UI4(g) +# Enthalpy of formation: -308.8 kJ/mol + -analytic -3.5645e+002 -1.3022e-001 3.3347e+004 1.4051e+002 5.2046e+002 +# -Range: 0-300 + +UO(g) + UO +2.0000 H+ +1.0000 O2 = + 1.0000 H2O + 1.0000 UO2++ + log_k 211.6585 + -delta_H -1323.2 kJ/mol # Calculated enthalpy of reaction UO(g) +# Enthalpy of formation: 30.5 kJ/mol + -analytic -1.8007e+002 -3.1985e-002 7.8469e+004 5.8892e+001 -6.8071e+005 +# -Range: 0-300 + +UO2(g) + UO2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 UO2++ + log_k 125.6027 + -delta_H -820.972 kJ/mol # Calculated enthalpy of reaction UO2(g) +# Enthalpy of formation: -477.8 kJ/mol + -analytic -5.2789e+000 -3.5754e-003 4.2074e+004 -3.7117e+000 6.5653e+002 +# -Range: 0-300 + +UO2Cl2(g) + UO2Cl2 = + 1.0000 UO2++ + 2.0000 Cl- + log_k 47.9630 + -delta_H -381.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2(g) +# Enthalpy of formation: -971.6 kJ/mol + -analytic -1.8035e+002 -6.5574e-002 2.3064e+004 6.8894e+001 3.5994e+002 +# -Range: 0-300 + +UO2F2(g) + UO2F2 = + 1.0000 UO2++ + 2.0000 F- + log_k 34.6675 + -delta_H -337.195 kJ/mol # Calculated enthalpy of reaction UO2F2(g) +# Enthalpy of formation: -1352.5 kJ/mol + -analytic -2.1498e+002 -6.9882e-002 2.1774e+004 7.9780e+001 3.3983e+002 +# -Range: 0-300 + +UO3(g) + UO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 UO2++ + log_k 70.9480 + -delta_H -505.638 kJ/mol # Calculated enthalpy of reaction UO3(g) +# Enthalpy of formation: -799.2 kJ/mol + -analytic -3.2820e+001 -2.6807e-003 2.6914e+004 5.7767e+000 4.1997e+002 +# -Range: 0-300 + +UOF4(g) + UOF4 +1.0000 H2O = + 1.0000 UO2++ + 2.0000 H+ + 4.0000 F- + log_k 24.2848 + -delta_H -312.552 kJ/mol # Calculated enthalpy of reaction UOF4(g) +# Enthalpy of formation: -1762 kJ/mol + -analytic -3.9592e+002 -1.3699e-001 2.4127e+004 1.5359e+002 3.7660e+002 +# -Range: 0-300 + +Xe(g) + Xe = + 1.0000 Xe + log_k -2.3640 + -delta_H -18.8698 kJ/mol # Calculated enthalpy of reaction Xe(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -2.0636e+001 5.1389e-003 2.0490e+002 5.1913e+000 2.8556e+005 +# -Range: 0-300 + +Zn(g) + Zn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Zn++ + log_k 85.4140 + -delta_H -563.557 kJ/mol # Calculated enthalpy of reaction Zn(g) +# Enthalpy of formation: 130.4 kJ/mol + -analytic -1.0898e+001 -3.9871e-003 2.9068e+004 0.0000e+000 0.0000e+000 +# -Range: 0-200 + +Zr(g) + Zr +4.0000 H+ +1.0000 O2 = + 1.0000 Zr++++ + 2.0000 H2O + log_k 277.1324 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(g) +# Enthalpy of formation: 608.948 kJ/mol + +ZrF4(g) + ZrF4 = + 1.0000 Zr++++ + 4.0000 F- + log_k 142.9515 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(g) +# Enthalpy of formation: -858.24 kJ/mol + +EXCHANGE_MASTER_SPECIES + X X- +EXCHANGE_SPECIES + X- = X- + log_k 0.0 + + Na+ + X- = NaX + log_k 0.0 + -llnl_gamma 4.0 + + K+ + X- = KX + log_k 0.7 + -llnl_gamma 3.0 + delta_h -4.3 # Jardine & Sparks, 1984 + + Li+ + X- = LiX + log_k -0.08 + -llnl_gamma 6.0 + delta_h 1.4 # Merriam & Thomas, 1956 + + NH4+ + X- = NH4X + log_k 0.6 + -llnl_gamma 2.5 + delta_h -2.4 # Laudelout et al., 1968 + + Ca+2 + 2X- = CaX2 + log_k 0.8 + -llnl_gamma 6.0 + delta_h 7.2 # Van Bladel & Gheyl, 1980 + + Mg+2 + 2X- = MgX2 + log_k 0.6 + -llnl_gamma 8.0 + delta_h 7.4 # Laudelout et al., 1968 + + Sr+2 + 2X- = SrX2 + log_k 0.91 + -llnl_gamma 5.0 + delta_h 5.5 # Laudelout et al., 1968 + + Ba+2 + 2X- = BaX2 + log_k 0.91 + -llnl_gamma 5.0 + delta_h 4.5 # Laudelout et al., 1968 + + Mn+2 + 2X- = MnX2 + log_k 0.52 + -llnl_gamma 6.0 + + Fe+2 + 2X- = FeX2 + log_k 0.44 + -llnl_gamma 6.0 + + Cu+2 + 2X- = CuX2 + log_k 0.6 + -llnl_gamma 6.0 + + Zn+2 + 2X- = ZnX2 + log_k 0.8 + -llnl_gamma 6.0 + + Cd+2 + 2X- = CdX2 + log_k 0.8 + -llnl_gamma 5.0 + + Pb+2 + 2X- = PbX2 + log_k 1.05 + -llnl_gamma 4.5 + + Al+3 + 3X- = AlX3 + log_k 0.41 + -llnl_gamma 9.0 + + AlOH+2 + 2X- = AlOHX2 + log_k 0.89 + -llnl_gamma 4.5 + +SURFACE_MASTER_SPECIES + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH +SURFACE_SPECIES +# All surface data from +# Dzombak and Morel, 1990 +# +# +# Acid-base data from table 5.7 +# +# strong binding site--Hfo_s, + + Hfo_sOH = Hfo_sOH + log_k 0.0 + + Hfo_sOH + H+ = Hfo_sOH2+ + log_k 7.29 # = pKa1,int + + Hfo_sOH = Hfo_sO- + H+ + log_k -8.93 # = -pKa2,int + +# weak binding site--Hfo_w + + Hfo_wOH = Hfo_wOH + log_k 0.0 + + Hfo_wOH + H+ = Hfo_wOH2+ + log_k 7.29 # = pKa1,int + + Hfo_wOH = Hfo_wO- + H+ + log_k -8.93 # = -pKa2,int + +############################################### +# CATIONS # +############################################### +# +# Cations from table 10.1 or 10.5 +# +# Calcium + Hfo_sOH + Ca+2 = Hfo_sOHCa+2 + log_k 4.97 + + Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ + log_k -5.85 +# Strontium + Hfo_sOH + Sr+2 = Hfo_sOHSr+2 + log_k 5.01 + + Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ + log_k -6.58 + + Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+ + log_k -17.60 +# Barium + Hfo_sOH + Ba+2 = Hfo_sOHBa+2 + log_k 5.46 + + Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ + log_k -7.2 # table 10.5 +# +# Cations from table 10.2 +# +# Cadmium + Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ + log_k 0.47 + + Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ + log_k -2.91 +# Zinc + Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ + log_k 0.99 + + Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ + log_k -1.99 +# Copper + Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ + log_k 2.89 + + Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ + log_k 0.6 # table 10.5 +# Lead + Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ + log_k 4.65 + + Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ + log_k 0.3 # table 10.5 +# +# Derived constants table 10.5 +# +# Magnesium + Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+ + log_k -4.6 +# Manganese + Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ + log_k -0.4 # table 10.5 + + Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ + log_k -3.5 # table 10.5 +# Iron + Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ + log_k 0.7 # LFER using table 10.5 + + Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ + log_k -2.5 # LFER using table 10.5 + +############################################### +# ANIONS # +############################################### +# +# Anions from table 10.6 +# +# Phosphate + Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O + log_k 31.29 + + Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O + log_k 25.39 + + Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O + log_k 17.72 +# +# Anions from table 10.7 +# +# Borate + Hfo_wOH + B(OH)3 = Hfo_wH2BO3 + H2O + log_k 0.62 +# +# Anions from table 10.8 +# +# Sulfate + Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O + log_k 7.78 + + Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 + log_k 0.79 +# +# Derived constants table 10.10 +# + Hfo_wOH + F- + H+ = Hfo_wF + H2O + log_k 8.7 + + Hfo_wOH + F- = Hfo_wOHF- + log_k 1.6 +# +# Carbonate: Van Geen et al., 1994 reoptimized for HFO +# 0.15 g HFO/L has 0.344 mM sites == 2 g of Van Geen's Goethite/L +# +# Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O +# log_k 12.56 +# +# Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O +# log_k 20.62 + +# 9/19/96 +# Added analytical expression for H2S, NH3, KSO4. +# Added species CaHSO4+. +# Added delta H for Goethite. + +RATES + +########### +#K-feldspar +########### +# +# Sverdrup, H.U., 1990, The kinetics of base cation release due to +# chemical weathering: Lund University Press, Lund, 246 p. +# +# Example of KINETICS data block for K-feldspar rate: +# KINETICS 1 +# K-feldspar +# -m0 2.16 # 10% K-fsp, 0.1 mm cubes +# -m 1.94 +# -parms 1.36e4 0.1 + +K-feldspar + -start + 1 rem specific rate from Sverdrup, 1990, in kmol/m2/s + 2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw) + 3 rem parm(2) = corrects for field rate relative to lab rate + 4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298) + + 10 dif_temp = 1/TK - 1/298 + 20 pk_H = 12.5 + 3134 * dif_temp + 30 pk_w = 15.3 + 1838 * dif_temp + 40 pk_OH = 14.2 + 3134 * dif_temp + 50 pk_CO2 = 14.6 + 1677 * dif_temp + #60 pk_org = 13.9 + 1254 * dif_temp # rate increase with DOC + 70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3 + 71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 + #72 rate = rate + 10^-pk_org * TOT("Doc")^0.4 + 80 moles = parm(1) * parm(2) * rate * (1 - SR("K-feldspar")) * time + 81 rem decrease rate on precipitation + 90 if SR("K-feldspar") > 1 then moles = moles * 0.1 + 100 save moles + -end + +########### +#Albite +########### +# +# Sverdrup, H.U., 1990, The kinetics of base cation release due to +# chemical weathering: Lund University Press, Lund, 246 p. +# +# Example of KINETICS data block for Albite rate: +# KINETICS 1 +# Albite +# -m0 0.43 # 2% Albite, 0.1 mm cubes +# -parms 2.72e3 0.1 + +Albite + -start + 1 rem specific rate from Sverdrup, 1990, in kmol/m2/s + 2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw) + 3 rem parm(2) = corrects for field rate relative to lab rate + 4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298) + + 10 dif_temp = 1/TK - 1/298 + 20 pk_H = 12.5 + 3359 * dif_temp + 30 pk_w = 14.8 + 2648 * dif_temp + 40 pk_OH = 13.7 + 3359 * dif_temp + #41 rem ^12.9 in Sverdrup, but larger than for oligoclase... + 50 pk_CO2 = 14.0 + 1677 * dif_temp + #60 pk_org = 12.5 + 1254 * dif_temp # ...rate increase for DOC + 70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3 + 71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 + #72 rate = rate + 10^-pk_org * TOT("Doc")^0.4 + 80 moles = parm(1) * parm(2) * rate * (1 - SR("Albite")) * time + 81 rem decrease rate on precipitation + 90 if SR("Albite") > 1 then moles = moles * 0.1 + 100 save moles + -end + +######## +#Calcite +######## +# +# Plummer, L.N., Wigley, T.M.L., and Parkhurst, D.L., 1978, +# American Journal of Science, v. 278, p. 179-216. +# +# Example of KINETICS data block for calcite rate: +# +# KINETICS 1 +# Calcite +# -tol 1e-8 +# -m0 3.e-3 +# -m 3.e-3 +# -parms 5.0 0.6 +Calcite + -start + 1 rem Modified from Plummer and others, 1978 + 2 rem parm(1) = A/V, 1/m parm(2) = exponent for m/m0 + + 10 si_cc = si("Calcite") + 20 if (m <= 0 and si_cc < 0) then goto 200 + 30 k1 = 10^(0.198 - 444.0 / (273.16 + tc) ) + 40 k2 = 10^(2.84 - 2177.0 / (273.16 + tc) ) + 50 if tc <= 25 then k3 = 10^(-5.86 - 317.0 / (273.16 + tc) ) + 60 if tc > 25 then k3 = 10^(-1.1 - 1737.0 / (273.16 + tc) ) + 70 t = 1 + 80 if m0 > 0 then t = m/m0 + 90 if t = 0 then t = 1 + 100 moles = parm(1) * (t)^parm(2) + 110 moles = moles * (k1 * act("H+") + k2 * act("CO2") + k3 * act("H2O")) + 120 moles = moles * (1 - 10^(2/3*si_cc)) + 130 moles = moles * time + 140 if (moles > m) then moles = m + 150 if (moles >= 0) then goto 200 + 160 temp = tot("Ca") + 170 mc = tot("C(4)") + 180 if mc < temp then temp = mc + 190 if -moles > temp then moles = -temp + 200 save moles + -end + +####### +#Pyrite +####### +# +# Williamson, M.A. and Rimstidt, J.D., 1994, +# Geochimica et Cosmochimica Acta, v. 58, p. 5443-5454. +# +# Example of KINETICS data block for pyrite rate: +# KINETICS 1 +# Pyrite +# -tol 1e-8 +# -m0 5.e-4 +# -m 5.e-4 +# -parms 2.0 0.67 .5 -0.11 +Pyrite + -start + 1 rem Williamson and Rimstidt, 1994 + 2 rem parm(1) = log10(A/V, 1/dm) parm(2) = exp for (m/m0) + 3 rem parm(3) = exp for O2 parm(4) = exp for H+ + + 10 if (m <= 0) then goto 200 + 20 if (si("Pyrite") >= 0) then goto 200 + 20 rate = -10.19 + parm(1) + parm(3)*lm("O2") + parm(4)*lm("H+") + parm(2)*log10(m/m0) + 30 moles = 10^rate * time + 40 if (moles > m) then moles = m + 200 save moles + -end + +########## +#Organic_C +########## +# +# Example of KINETICS data block for Organic_C rate: +# KINETICS 1 +# Organic_C +# -tol 1e-8 +# # m in mol/kgw +# -m0 5e-3 +# -m 5e-3 +Organic_C + -start + 1 rem Additive Monod kinetics + 2 rem Electron acceptors: O2, NO3, and SO4 + + 10 if (m <= 0) then goto 200 + 20 mO2 = mol("O2") + 30 mNO3 = tot("N(5)") + 40 mSO4 = tot("S(6)") + 50 rate = 1.57e-9*mO2/(2.94e-4 + mO2) + 1.67e-11*mNO3/(1.55e-4 + mNO3) + 60 rate = rate + 1.e-13*mSO4/(1.e-4 + mSO4) + 70 moles = rate * m * (m/m0) * time + 80 if (moles > m) then moles = m + 200 save moles + -end + +########### +#Pyrolusite +########### +# +# Postma, D. and Appelo, C.A.J., 2000, GCA 64, in press +# +# Example of KINETICS data block for Pyrolusite +# KINETICS 1-12 +# Pyrolusite +# -tol 1.e-7 +# -m0 0.1 +# -m 0.1 +Pyrolusite + -start + 5 if (m <= 0.0) then goto 200 + 7 sr_pl = sr("Pyrolusite") + 9 if abs(1 - sr_pl) < 0.1 then goto 200 + 10 if (sr_pl > 1.0) then goto 100 + #20 rem initially 1 mol Fe+2 = 0.5 mol pyrolusite. k*A/V = 1/time (3 cells) + #22 rem time (3 cells) = 1.432e4. 1/time = 6.98e-5 + 30 Fe_t = tot("Fe(2)") + 32 if Fe_t < 1.e-8 then goto 200 + 40 moles = 6.98e-5 * Fe_t * (m/m0)^0.67 * time * (1 - sr_pl) + 50 if moles > Fe_t / 2 then moles = Fe_t / 2 + 70 if moles > m then moles = m + 90 goto 200 + 100 Mn_t = tot("Mn") + 110 moles = 2e-3 * 6.98e-5 * (1-sr_pl) * time + 120 if moles <= -Mn_t then moles = -Mn_t + 200 save moles + -end +END From ad2440a3b6a8cb5724c3c71f97a948cb519ced57 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Sun, 14 Apr 2024 17:45:26 -0600 Subject: [PATCH 20/57] Tony changes 20240414, with correction to CH4 Vm. Changes to src. seaw_SC expanded. --- Amm.dat | 57 ++++++++++++++++++++++++++------------------------ phreeqc.dat | 60 ++++++++++++++++++++++++++++------------------------- pitzer.dat | 15 +++++++++----- 3 files changed, 72 insertions(+), 60 deletions(-) diff --git a/Amm.dat b/Amm.dat index 569be7ef..b1d6a9d9 100644 --- a/Amm.dat +++ b/Amm.dat @@ -63,14 +63,17 @@ SOLUTION_SPECIES H+ = H+ -gamma 9.0 0 -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 # for viscosity parameters see ref. 4 - -dw 9.31e-9 838 16.315 0.809 2.376 24.01 # The dw parameters are defined in ref. 3. -# Dw(25 C) dw_T a a2 visc a3 -# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc * (viscos_0_tc / viscos)^2.353 + -dw 9.31e-9 838 16.315 0.809 2.376 24.01 0 +# Dw(25 C) dw_T a a2 visc a3 a_v_dif +# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc +# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif -# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024 +# For SC, Dw(TK) *= (viscos_0_tc / viscos)^2.376 # a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. # a3 = -10 ? ka = DH_B * a * mu^a2 (Define a3 = -10) (not used in this database.) # -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database) + +# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT. e- = e- H2O = H2O -dw 2.299e-9 -254 @@ -141,9 +144,9 @@ CO3-2 = CO3-2 -dw 0.955e-9 -103 2.246 7.13e-2 0.3686 SO4-2 = SO4-2 -gamma 5.0 -0.04 - -Vm -7.77 43.17 141.1 -42.45 3.794 1.40e-2 0 100.9 -5.713e-2 1.011e-4 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC - -viscosity -0.7887 0.813 1.86e-3 1.27e-3 -1.38e-2 4.668 -9.86e-2 - -dw 1.07e-9 -109 17 + -Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC + -viscosity -0.30 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605 + -dw 1.07e-9 -114 17 6.02e-2 4.94e-2 NO3- = NO3- -gamma 3.0 0 -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 @@ -151,7 +154,7 @@ NO3- = NO3- -dw 1.90e-9 104 1.11 AmmH+ = AmmH+ -gamma 2.5 0 - -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 + -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 -dw 1.98e-9 178 3.747 0 1.220 H3BO3 = H3BO3 @@ -245,7 +248,7 @@ CO3-2 + 2 H+ = CO2 + H2O CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O -log_k 41.071 -delta_h -61.039 kcal - -Vm .01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 + -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 -dw 1.85e-9 SO4-2 + H+ = HSO4- -log_k 1.988; -delta_h 3.85 kcal @@ -308,10 +311,10 @@ AmmH+ = Amm + H+ # -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 AmmH+ + SO4-2 = AmmHSO4- -gamma 6.54 -0.08 - -log_k 1.106; -delta_h 4.30 kcal # 1.1311278E+01 kcal - -Vm 11.35 0 -7.6971 0 3.531 0 7.608 0 0 0.410 - -viscosity 0.424 -0.641 0.108 7.3e-3 -3.39e-2 1.724 0.758 - -dw 1.35e-9 500 12.50 3.0 + -log_k 1.106; -delta_h 4.30 kcal + -Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339 + -viscosity 0.24 0 0 3.3e-3 -0.10 0.528 0.748 + -dw 1.35e-9 500 12.50 3.0 -1 H3BO3 = H2BO3- + H+ -log_k -9.24 -delta_h 3.224 kcal @@ -409,16 +412,16 @@ Mg+2 + SO4-2 = MgSO4 -gamma 0 0.20 -log_k 2.42; -delta_h 19.0 kJ -analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC - -Vm 14.19 -24.43 -30.57 0 1.194 0 0 0 0 0 - -viscosity -0.5787 0.8305 0 0.2147 -1.06e-4 1.202 0 + -Vm 8.65 -10.21 29.58 -18.60 1.061 + -viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.70e-3 0.696 -dw 4.45e-10 SO4-2 + MgSO4 = Mg(SO4)2-2 -gamma 7 0.047 -log_k 0.52; -delta_h -13.6 kJ -analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC - -Vm 27.34 -30 -26.79 0 1.75e-2 0 0.4148 -0.6003 0 0 - -viscosity -6.34e-2 5e-4 -5.09e-2 0.1974 1.65e-2 1.568 0 - -dw 0.99e-9 -200 17 4 1.1758 + -Vm -8.14 -62.20 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2 + -viscosity -0.169 5e-4 -5.69e-2 0.110 2.03e-3 2.027 -1e-3 + -dw 0.845e-9 -200 8.0 0 0.965 Mg+2 + PO4-3 = MgPO4- -log_k 6.589 -delta_h 3.10 kcal @@ -438,8 +441,8 @@ Mg+2 + F- = MgF+ Na+ + OH- = NaOH -log_k -10 # remove this complex Na+ + HCO3- = NaHCO3 - -log_k -0.06; -delta_h 23 kJ - -gamma 0 0.1 + -log_k -0.06; -delta_h 21 kJ + -gamma 0 0.2 -Vm 7.95 0 0 0 0.609 -viscosity -4e-2 -2.717 1.67e-5 -dw 6.73e-10 @@ -447,9 +450,9 @@ Na+ + SO4-2 = NaSO4- -gamma 5.5 0 -log_k 0.6; -delta_h -14.4 kJ -analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC - -Vm 1e-5 20.45 0 -3.75 2.433 0 6.106 0 -1.05e-2 0.6604 - -viscosity -1.045 1.215 2.32e-4 4.82e-2 2.67e-2 1.634 0 - -dw 1.13e-9 -98 13.13 0.627 0.6047 + -Vm 1.99 -10.78 21.88 -12.70 1.601 5 32.38 501 1.565e-2 0.2325 + -viscosity 0.20 -5.93e-2 -4.0e-4 8.46e-3 1.78e-3 2.308 -0.208 + -dw 1.13e-9 -23 8.50 0.392 0.521 Na+ + HPO4-2 = NaHPO4- -log_k 0.29 -gamma 5.4 0 @@ -466,9 +469,9 @@ K+ + SO4-2 = KSO4- -gamma 5.4 0.19 -log_k 0.6; -delta_h -10.4 kJ -analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC - -Vm 1e-5 -30 -113.5 21.88 1.5 0 114.0 0 -0.1241 2.281e-2 - -viscosity -0.4572 0.7833 7e-4 -1.014 4.60e-3 0.5757 -0.224 - -dw 0.85e-9 200 10.66 0 1.80 + -Vm 13.48 -18.03 61.74 -19.60 2.046 5.4 -17.32 0 0.1522 1.919 + -viscosity -1.0 1.06 1e-4 -0.464 3.78e-2 0.539 -0.690 + -dw 0.90e-9 63 8.48 0 1.80 K+ + HPO4-2 = KHPO4- -log_k 0.29 -gamma 5.4 0 @@ -2014,7 +2017,7 @@ Pyrolusite 110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME 200 SAVE moles * SOLN_VOL -end - + Albite_PK # Palandri and Kharaka, 2004 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END 20 put(affinity, -99, 1) # store value in memory diff --git a/phreeqc.dat b/phreeqc.dat index d632cbd4..81550e9e 100644 --- a/phreeqc.dat +++ b/phreeqc.dat @@ -63,14 +63,17 @@ SOLUTION_SPECIES H+ = H+ -gamma 9.0 0 -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 # for viscosity parameters see ref. 4 - -dw 9.31e-9 838 16.315 0.809 2.376 24.01 # The dw parameters are defined in ref. 3. -# Dw(25 C) dw_T a a2 visc a3 -# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc * (viscos_0_tc / viscos)^2.353 + -dw 9.31e-9 838 16.315 0.809 2.376 24.01 0 +# Dw(25 C) dw_T a a2 visc a3 a_v_dif +# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc +# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif -# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024 +# For SC, Dw(TK) *= (viscos_0_tc / viscos)^2.376 # a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. # a3 = -10 ? ka = DH_B * a * mu^a2 (Define a3 = -10) (not used in this database.) # -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database) + +# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT. e- = e- H2O = H2O -dw 2.299e-9 -254 @@ -141,9 +144,9 @@ CO3-2 = CO3-2 -dw 0.955e-9 -103 2.246 7.13e-2 0.3686 SO4-2 = SO4-2 -gamma 5.0 -0.04 - -Vm -7.77 43.17 141.1 -42.45 3.794 1.40e-2 0 100.9 -5.713e-2 1.011e-4 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC - -viscosity -0.7887 0.813 1.86e-3 1.27e-3 -1.38e-2 4.668 -9.86e-2 - -dw 1.07e-9 -109 17 + -Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC + -viscosity -0.30 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605 + -dw 1.07e-9 -114 17 6.02e-2 4.94e-2 NO3- = NO3- -gamma 3.0 0 -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 @@ -151,7 +154,7 @@ NO3- = NO3- -dw 1.90e-9 104 1.11 #AmmH+ = AmmH+ # -gamma 2.5 0 -# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 +# -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 # -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 # -dw 1.98e-9 178 3.747 0 1.220 H3BO3 = H3BO3 @@ -245,7 +248,7 @@ CO3-2 + 2 H+ = CO2 + H2O CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O -log_k 41.071 -delta_h -61.039 kcal - -Vm .01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 + -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 -dw 1.85e-9 SO4-2 + H+ = HSO4- -log_k 1.988; -delta_h 3.85 kcal @@ -298,7 +301,7 @@ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O -log_k 119.077 -delta_h -187.055 kcal -gamma 2.5 0 - -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 + -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 -dw 1.98e-9 178 3.747 0 1.220 @@ -317,10 +320,11 @@ NH4+ = NH3 + H+ # -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 #AmmH+ + SO4-2 = AmmHSO4- NH4+ + SO4-2 = NH4SO4- - -log_k 1.106; -delta_h 4.30 kcal # 1.1311278E+01 kcal - -Vm 11.35 0 -7.6971 0 3.531 0 7.608 0 0 0.410 - -viscosity 0.424 -0.641 0.108 7.3e-3 -3.39e-2 1.724 0.758 - -dw 1.35e-9 500 12.50 3.0 + -gamma 6.54 -0.08 + -log_k 1.106; -delta_h 4.30 kcal + -Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339 + -viscosity 0.24 0 0 3.3e-3 -0.10 0.528 0.748 + -dw 1.35e-9 500 12.50 3.0 -1 H3BO3 = H2BO3- + H+ -log_k -9.24 -delta_h 3.224 kcal @@ -418,16 +422,16 @@ Mg+2 + SO4-2 = MgSO4 -gamma 0 0.20 -log_k 2.42; -delta_h 19.0 kJ -analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC - -Vm 14.19 -24.43 -30.57 0 1.194 0 0 0 0 0 - -viscosity -0.5787 0.8305 0 0.2147 -1.06e-4 1.202 0 + -Vm 8.65 -10.21 29.58 -18.60 1.061 + -viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.70e-3 0.696 -dw 4.45e-10 SO4-2 + MgSO4 = Mg(SO4)2-2 -gamma 7 0.047 -log_k 0.52; -delta_h -13.6 kJ -analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC - -Vm 27.34 -30 -26.79 0 1.75e-2 0 0.4148 -0.6003 0 0 - -viscosity -6.34e-2 5e-4 -5.09e-2 0.1974 1.65e-2 1.568 0 - -dw 0.99e-9 -200 17 4 1.1758 + -Vm -8.14 -62.20 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2 + -viscosity -0.169 5e-4 -5.69e-2 0.110 2.03e-3 2.027 -1e-3 + -dw 0.845e-9 -200 8.0 0 0.965 Mg+2 + PO4-3 = MgPO4- -log_k 6.589 -delta_h 3.10 kcal @@ -447,8 +451,8 @@ Mg+2 + F- = MgF+ Na+ + OH- = NaOH -log_k -10 # remove this complex Na+ + HCO3- = NaHCO3 - -log_k -0.06; -delta_h 23 kJ - -gamma 0 0.1 + -log_k -0.06; -delta_h 21 kJ + -gamma 0 0.2 -Vm 7.95 0 0 0 0.609 -viscosity -4e-2 -2.717 1.67e-5 -dw 6.73e-10 @@ -456,9 +460,9 @@ Na+ + SO4-2 = NaSO4- -gamma 5.5 0 -log_k 0.6; -delta_h -14.4 kJ -analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC - -Vm 1e-5 20.45 0 -3.75 2.433 0 6.106 0 -1.05e-2 0.6604 - -viscosity -1.045 1.215 2.32e-4 4.82e-2 2.67e-2 1.634 0 - -dw 1.13e-9 -98 13.13 0.627 0.6047 + -Vm 1.99 -10.78 21.88 -12.70 1.601 5 32.38 501 1.565e-2 0.2325 + -viscosity 0.20 -5.93e-2 -4.0e-4 8.46e-3 1.78e-3 2.308 -0.208 + -dw 1.13e-9 -23 8.50 0.392 0.521 Na+ + HPO4-2 = NaHPO4- -log_k 0.29 -gamma 5.4 0 @@ -475,9 +479,9 @@ K+ + SO4-2 = KSO4- -gamma 5.4 0.19 -log_k 0.6; -delta_h -10.4 kJ -analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC - -Vm 1e-5 -30 -113.5 21.88 1.5 0 114.0 0 -0.1241 2.281e-2 - -viscosity -0.4572 0.7833 7e-4 -1.014 4.60e-3 0.5757 -0.224 - -dw 0.85e-9 200 10.66 0 1.80 + -Vm 13.48 -18.03 61.74 -19.60 2.046 5.4 -17.32 0 0.1522 1.919 + -viscosity -1.0 1.06 1e-4 -0.464 3.78e-2 0.539 -0.690 + -dw 0.90e-9 63 8.48 0 1.80 K+ + HPO4-2 = KHPO4- -log_k 0.29 -gamma 5.4 0 @@ -2026,7 +2030,7 @@ Pyrolusite 110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME 200 SAVE moles * SOLN_VOL -end - + Albite_PK # Palandri and Kharaka, 2004 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END 20 put(affinity, -99, 1) # store value in memory diff --git a/pitzer.dat b/pitzer.dat index 4d86d0da..4b40edcb 100644 --- a/pitzer.dat +++ b/pitzer.dat @@ -36,12 +36,17 @@ Ntg Ntg 0 Ntg 28.0134 # N2 gas SOLUTION_SPECIES H+ = H+ -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 # for viscosity parameters see ref. 4 - -dw 9.31e-9 823 5.314 0 3.0 24.01 # The dw parameters are # Dw(TK) = 9.31e-9 * exp(823 / TK - 823 / 298.15) * viscos_0_25 / viscos_0_tc * (viscos_0_tc / viscos)^3.0 + -dw 9.31e-9 823 5.314 0 3.0 24.01 0 +# Dw(25 C) dw_T a a2 visc a3 a_v_dif +# Dw(TK) = 9.31e-9 * exp(823 / TK - 823 / 298.15) * viscos_0_25 / viscos_0_tc +# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif -# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024 +# For SC, Dw(TK) *= (viscos_0_tc / viscos)^3.0 # a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5 in DHO eqn. # a3 = -10 ? ka = DH_B * a * mu^a2 in DHO. (Define a3 = -10.) # -5 < a3 < 5 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) + +# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT. e- = e- H2O = H2O -dw 2.299e-9 -254 @@ -90,9 +95,9 @@ CO3-2 = CO3-2 -viscosity 0 0.296 3.63e-2 2e-4 -1.90e-2 1.881 -1.754 -dw 0.955e-9 -60 2.257 0.1022 0.4136 SO4-2 = SO4-2 - -Vm -7.77 43.17 141.1 -42.45 3.794 0.3377 -2.6556 352.2 1.647e-3 0.3786 - -viscosity -1.11e-2 0.1534 1.72e-2 4.45e-4 2.03e-2 2.986 0.248 - -dw 1.07e-9 -68 0.3946 0.9106 0.8941 + -Vm -7.77 43.17 176 -51.45 3.794 0 4.97 20.5 -5.77e-2 0.45 + -viscosity -4.10e-2 0.1735 1.308e-2 2.16e-4 2.83e-2 3.375 0.210 + -dw 1.07e-9 -63 0.397 0.982 1.01 B(OH)3 = B(OH)3 -Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt -dw 1.1e-9 From 49d82d37607fa4814aa4f13df0960ffd36e8fdcf Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Tue, 16 Apr 2024 22:08:12 -0600 Subject: [PATCH 21/57] fix for new Valgrind problem. Added a newer CEMDATA database for the database collection. --- .../CEMDATA18-31-03-2022-phaseVol.dat | 1394 +++++++++++++++++ 1 file changed, 1394 insertions(+) create mode 100644 OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat diff --git a/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat b/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat new file mode 100644 index 00000000..14c26011 --- /dev/null +++ b/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat @@ -0,0 +1,1394 @@ +# Cemdata18: A chemical thermodynamic database for hydrated Portland cements and alkali-activated materials +# Authors: Barbara Lothenbach, Dmitrii Kulik, Thomas Matschei, Magdalena Balonis, Luis Baquerizo, Belay Dilnesa, George Dan Miron, Rupert J. Myers +# Published in Cement and Concrete Research, 2018, in press +# +# Based on CEMDATA18 version 01 (09.10.2017) and PSI/Nagra 12/07 GEM format +# +# Exported to PHREEQC format using ThermoMatch (https://bitbucket.org/gems4/thermomatch) reactions generator and export modules +# +# Temperature dependence described by three-term analytical model +# Valid range : 0 - 100°C +# +# +# Phreeqc version date: 08.05.2018 +# update 03.12.2018 - added missing phases: zeoliteP_Ca, chabazite, M075SH, M15SH, zeoliteX, natrolite, zeoliteY +# update 08.01.2019 - corrected INFCNA formula and reaction; 23.09.2019 fixed logK to 17.4787 +# update 16.01.2019 - fixed a3 parameter from the logK analytical function (wrong converted from A[3]*ln(T) GEMS to +# phreeqc A[3]*log10(T); for phases aded in update update 03.12.2018) +# update 31.03.2022 - added missing C4FeCl2H10 (Fe Friedel's salt ideal composition) and reactions for Fe(OH)3(am) and Fe(OH)3(mic) with original source +# Hummel et al. (2002) Nagra/PSI Chemical Thermodynamic Data Base 01/01. Nagra Technical Report NTB 02-16 +# +# for questions contact: Barbara Lothenbach (barbara.lothenbach@empa.ch); G. Dan Miron (dan.miron@psi.ch) + +SOLUTION_MASTER_SPECIES + + +# +# elemen species alk gfw_formula element_gfw atomic number +# + + +Al AlO2- 0.0 AlO2 26.981541 # 13 +C CO3-2 0.0 CO3 12.0108 # 6 +# C(0) SCN- 0.0 SCN # +# C(-1) HCN 0.0 HCN # +C(+4) CO3-2 2.0 CO3 # +C(-4) CH4 0.0 CH4 # +Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05 # +Ca Ca+2 0.0 Ca 40.077999 # 20 +Cl Cl- 0.0 Cl 35.452999 # 17 +Cl(-1) Cl- 0.0 Cl # +Cl(7) ClO4- 0.0 ClO4 # +Fe FeO2- 0.0 FeO2 55.845001 # 26 +# Fe(2) FeS 0.0 FeS # +Fe(3) FeO2- 0.0 FeO2 # +H H+ 0.0 H 1.00795 # 1 +H(0) H2 0.0 H2 # +H(1) H+ -1.0 H # +K K+ 0.0 K 39.098301 # 19 +Mg Mg+2 0.0 Mg 24.305 # 12 +N NO3- 0.0 NO3 14.0067 # 7 +N(-3) NH4+ 0.0 NH4 # +N(0) N2 0.0 N2 # +# N(-1) HCN 0.0 HCN # +N(+5) NO3- 0.0 NO3 # +Na Na+ 0.0 Na 22.989799 # 11 +O H2O 0.0 O2 15.9994 # 8 +O(0) O2 0.0 O2 # +O(-2) H2O 0.0 H2O # +S SO4-2 0.0 S 32.067001 # 16 +S(-2) HS- 1.0 HS # +# S(0) S 0.0 S # +S(2) S2O3-2 0.0 S2O3 # +S(4) SO3-2 0.0 SO3 # +S(6) SO4-2 0.0 SO4 # +Si SiO2 0.0 SiO2 28.085501 # 14 +Sr Sr+2 0.0 Sr 87.620003 # 38 +E e- 0 0.0 0 # + + +SOLUTION_SPECIES + +# PMATCH MASTER SPECIES + + +AlO2- = AlO2- + -gamma 4 0.064 + -log_k 0.0 + +Ca+2 = Ca+2 + -gamma 4.86 0.15 + -log_k 0.0 + +Cl- = Cl- + -gamma 3.71 0.01 + -log_k 0.0 + +CO3-2 = CO3-2 + -gamma 5.4 0.064 + -log_k 0.0 + +e- = e- + -gamma 9 0.064 + -log_k 0.0 + +FeO2- = FeO2- + -gamma 4 0.064 + -log_k 0.0 + +H2O = H2O + -gamma 0.0 0 + -log_k 0.0 + +H+ = H+ + -gamma 9 0.064 + -log_k 0.0 + +K+ = K+ + -gamma 3.71 0.01 + -log_k 0.0 + +Mg+2 = Mg+2 + -gamma 5.46 0.22 + -log_k 0.0 + +Na+ = Na+ + -gamma 4.32 0.06 + -log_k 0.0 + +NO3- = NO3- + -gamma 3 0 + -log_k 0.0 + +SiO2 = SiO2 + -gamma 0.0 0 + -log_k 0.0 + +SO4-2 = SO4-2 + -gamma 5.31 -0.07 + -log_k 0.0 + +Sr+2 = Sr+2 + -gamma 5.48 0.11 + -log_k 0.0 + +# PMATCH SECONDARY MASTER SPECIES + + +H+ + FeO2- = FeO2H + -analytical_expression 29.546087 0 737.003635 -9.286176 0 0 0 + -gamma 0.0 0 + -log_K 9.039877 + +H2O + SiO2 = SiO3-2 + 2H+ + -analytical_expression -10.000668 0 -3917.496558 0 0 0 0 + -gamma 4 0.064 + -log_K -23.139999 + +H2O + SiO2 = HSiO3- + H+ + -analytical_expression 67.706653 0 -4741.842127 -24.899348 0 0 0 + -gamma 4 0.064 + -log_K -9.810017 + +Mg+2 + H2O = Mg(OH)+ + H+ + -analytical_expression -27.037806 0 -2051.344448 9.084125 0 0 0 + -gamma 4 0.064 + -log_K -11.44 + +Mg+2 + H2O + SiO2 = Mg(HSiO3)+ + H+ + -analytical_expression -24.956609 0 -403.475592 7.274665 0 0 0 + -gamma 4 0.064 + -log_K -8.31003 + +NO3- + 8e- + 9H+ = NH3 + 3H2O + -analytical_expression -107.400094 0 42212.00396 30.601079 0 0 0 + -gamma 0.0 0 + -log_K 109.900031 + +Na+ + H2O = NaOH + H+ + -analytical_expression 40.022689 0 -4902.375428 -15.260091 0 0 0 + -gamma 0.0 0 + -log_K -14.179994 + +H2O + K+ = KOH + H+ + -analytical_expression 55.772715 0 -5964.687625 -20.298401 0 0 0 + -gamma 0.0 0 + -log_K -14.45995 + +H2O = OH- + H+ + -analytical_expression 69.848379 0 -6215.240028 -25.461346 0 0 0 + -gamma 10.65 0.064 + -log_K -14.000072 + +CO3-2 + NO3- + SO4-2 + 16e- + 20H+ = SCN- + 10H2O + -analytical_expression -403.337321 0 68953.389243 132.954532 0 0 0 + -gamma 4 0.064 + -log_K 156.933672 + +CO3-2 + NO3- + 10e- + 13H+ = HCN + 6H2O + -analytical_expression -242.754542 0 48438.203406 79.874649 0 0 0 + -gamma 0.0 0 + -log_K 117.350397 + +CO3-2 + Sr+2 = Sr(CO3) + -analytical_expression -62.653523 0 2074.553325 23.642085 0 0 0 + -gamma 0.0 0 + -log_K 2.805165 + +CO3-2 + Sr+2 + H+ = SrHCO3+ + -analytical_expression -179.980045 0 9094.004136 65.062273 0 0 0 + -gamma 4 0.064 + -log_K 11.51358 + +e- + 4H+ + FeO2- = Fe+2 + 2H2O + -analytical_expression -122.476876 0 16777.048756 40.747293 0 0 0 + -gamma 5.08 0.16 + -log_K 34.619927 + +e- + 3H+ + FeO2- = FeOH+ + H2O + -analytical_expression -129.83045 0 14350.241615 43.169306 0 0 0 + -gamma 4 0.064 + -log_K 25.119997 + +NO3- + 8e- + 10H+ = NH4+ + 3H2O + -analytical_expression -103.801782 0 44761.476983 29.424107 0 0 0 + -gamma 2.5 0.064 + -log_K 119.136999 + +SO4-2 + 2e- + 2H+ = SO3-2 + H2O + -analytical_expression -16.749207 0 1175.143358 3.803176 0 0 0 + -gamma 4.5 0 + -log_K -3.396962 + +SO4-2 + Mg+2 = Mg(SO4) + -analytical_expression -65.503097 0 2716.841523 23.747178 0 0 0 + -gamma 0.0 0 + -log_K 2.36999 + +SO4-2 + K+ = KSO4- + -analytical_expression -72.976676 0 3150.048361 25.565951 0 0 0 + -gamma 4 0.064 + -log_K 0.850029 + +SO4-2 + H+ = HSO4- + -analytical_expression -95.450023 0 3428.229466 34.730939 0 0 0 + -gamma 4 0.064 + -log_K 1.987722 + +SO4-2 + Na+ = Na(SO4)- + -analytical_expression -67.94723 0 2908.645146 23.800045 0 0 0 + -gamma 4 0.064 + -log_K 0.700065 + +SO4-2 + Sr+2 = Sr(SO4) + -analytical_expression -65.057619 0 2594.980137 23.699973 0 0 0 + -gamma 0.0 0 + -log_K 2.289927 + +Sr+2 + H2O + SiO2 = SrSiO3 + 2H+ + -analytical_expression -0.03398 0 -5596.700024 0.0146 0 0 0 + -gamma 0.0 0 + -log_K -18.770009 + +Sr+2 + H2O = Sr(OH)+ + H+ + -analytical_expression 24.083524 0 -5334.855026 -7.872656 0 0 0 + -gamma 4 0.064 + -log_K -13.290021 + +SO4-2 + e- + 5H+ + FeO2- = FeHSO4+ + 2H2O + -analytical_expression -340.160684 0 26093.962654 117.331514 0 0 0 + -gamma 4 0.064 + -log_K 37.687879 + +SO4-2 + e- + 4H+ + FeO2- = Fe(SO4) + 2H2O + -analytical_expression -187.703581 0 19421.940132 64.431753 0 0 0 + -gamma 0.0 0 + -log_K 36.869911 + +SO4-2 + 4H+ + FeO2- = Fe(SO4)+ + 2H2O + -analytical_expression -179.460087 0 16269.573383 60.834841 0 0 0 + -gamma 4 0.064 + -log_K 25.639965 + +SO4-2 + 2e- + 3H+ = HSO3- + H2O + -analytical_expression -104.341666 0 4987.683177 36.952237 0 0 0 + -gamma 4 0.064 + -log_K 3.823027 + +SO4-2 + 5H+ + FeO2- = FeHSO4+2 + 2H2O + -analytical_expression -386.282594 0 27250.332754 129.707435 0 0 0 + -gamma 4 0.064 + -log_K 26.067958 + +SO4-2 + 8e- + 9H+ = HS- + 4H2O + -analytical_expression -135.448856 0 18639.971235 43.088749 0 0 0 + -gamma 3.5 0.064 + -log_K 33.690011 + +SO4-2 + AlO2- + 4H+ = Al(SO4)+ + 2H2O + -analytical_expression -92.70801 0 12391.461203 31.492469 0 0 0 + -gamma 4 0.064 + -log_K 26.779235 + +SO4-2 + 8e- + 10H+ = H2S + 4H2O + -analytical_expression -227.994702 0 24084.360505 75.934677 0 0 0 + -gamma 0 0 + -log_K 40.679974 + +CO3-2 + Na+ + H+ = NaHCO3 + -analytical_expression -150.324123 0 7758.548881 54.307766 0 0 0 + -gamma 0.0 0 + -log_K 10.078938 + +CO3-2 + Na+ = NaCO3- + -analytical_expression -72.698173 0 4313.391269 24.046388 0 0 0 + -gamma 4 0.064 + -log_K 1.269963 + +4H+ + FeO2- = Fe+3 + 2H2O + -analytical_expression -117.578761 0 14084.096983 37.156205 0 0 0 + -gamma 9 0 + -log_K 21.599876 + +3H+ + FeO2- = Fe(OH)+2 + H2O + -analytical_expression -100.979091 0 11351.458414 33.266688 0 0 0 + -gamma 4 0.064 + -log_K 19.409983 + +3Cl- + 4H+ + FeO2- = FeCl3 + 2H2O + -analytical_expression -403.034321 0 27439.514698 134.865165 0 0 0 + -gamma 0.0 0 + -log_K 22.729861 + +AlO2- + 2H+ = AlO+ + H2O + -analytical_expression -0.423917 0 3851.729324 -0.084762 0 0 0 + -gamma 4 0.064 + -log_K 12.285123 + +AlO2- + 3H+ = Al(OH)+2 + H2O + -analytical_expression -67.530882 0 9473.0536 21.693818 0 0 0 + -gamma 4 0.064 + -log_K 17.921907 + +AlO2- + H2O + SiO2 = AlSiO5-3 + 2H+ + -analytical_expression -10.000641 0 -3759.481479 0 0 0 0 + -gamma 4 0.064 + -log_K -22.609995 + +AlO2- + 3H+ + SiO2 = AlHSiO3+2 + H2O + -analytical_expression 49.32925 0 3459.291193 -16.35201 0 0 0 + -gamma 4 0.064 + -log_K 20.469103 + +AlO2- + 4H+ = Al+3 + 2H2O + -analytical_expression -32.960146 0 10342.694854 8.547302 0 0 0 + -gamma 6.65 0.19 + -log_K 22.879124 + +2SO4-2 + AlO2- + 4H+ = Al(SO4)2- + 2H2O + -analytical_expression -162.337197 0 15848.175089 55.754663 0 0 0 + -gamma 4 0.064 + -log_K 28.77922 + +2SO4-2 + 8e- + 10H+ = S2O3-2 + 5H2O + -analytical_expression -201.732708 0 22219.585517 66.771654 0 0 0 + -gamma 4 0.064 + -log_K 38.014086 + +2H2O = O2 + 4e- + 4H+ + -analytical_expression -37.318475 0 -27028.699677 16.968388 0 0 0 + -gamma 0.0 0 + -log_K -85.986052 + +2e- + 2H+ = H2 + -analytical_expression -52.093194 0 2359.24879 16.599428 0 0 0 + -gamma 0.0 0 + -log_K -3.105969 + +2H2O + 4SiO2 = Si4O10-4 + 4H+ + -analytical_expression -0.000122 0 -10822.837161 0 0 0 0 + -gamma 4 0.064 + -log_K -36.299995 + +2H+ + FeO2- = FeO+ + H2O + -analytical_expression -39.343808 0 6777.47262 13.151347 0 0 0 + -gamma 4 0.064 + -log_K 15.929981 + +2FeO2- + 6H+ = Fe2(OH)2+4 + 2H2O + -analytical_expression -228.211639 0 25217.742482 74.31241 0 0 0 + -gamma 4 0.064 + -log_K 40.249753 + +FeO2- + 3H+ + SiO2 = FeHSiO3+2 + H2O + -analytical_expression -40.172013 0 9342.250604 12.256824 0 0 0 + -gamma 4 0.064 + -log_K 21.489856 + +3FeO2- + 8H+ = Fe3(OH)4+5 + 2H2O + -analytical_expression -348.553863 0 39126.962643 111.468617 0 0 0 + -gamma 4 0.064 + -log_K 58.499629 + +2SO4-2 + 4H+ + FeO2- = Fe(SO4)2- + 2H2O + -analytical_expression -249.059673 0 19527.889672 85.087253 0 0 0 + -gamma 4 0.064 + -log_K 26.980004 + +SO4-2 + 8e- + 8H+ = S-2 + 4H2O + -analytical_expression -154.448832 0 18639.971266 43.088749 0 0 0 + -gamma 4 0.064 + -log_K 14.690011 + +2NO3- + 10e- + 12H+ = N2 + 6H2O + -analytical_expression -258.961738 0 79047.238923 81.272772 0 0 0 + -gamma 0.0 0 + -log_K 207.26792 + +AlO2- + H+ = AlO2H + -analytical_expression 58.704239 0 -1368.552981 -19.263945 0 0 0 + -gamma 0.0 0 + -log_K 6.446694 + +Ca+2 + H2O = Ca(OH)+ + H+ + -analytical_expression 14.192136 0 -4635.53095 -4.617086 0 0 0 + -gamma 4 0.064.064 + -log_K -12.780039 + +CO3-2 + e- + 4H+ + FeO2- = FeCO3 + 2H2O + -analytical_expression -186.917805 0 19661.212978 64.650733 0 0 0 + -gamma 0.0 0 + -log_K 38.999888 + +CO3-2 + Ca+2 + H+ = Ca(HCO3)+ + -analytical_expression -184.735846 0 9335.338708 66.625146 0 0 0 + -gamma 4 0.064 + -log_K 11.434569 + +CO3-2 + Ca+2 = CaCO3 + -analytical_expression -62.597364 0 2198.635138 23.620516 0 0 0 + -gamma 0.0 0 + -log_K 3.224223 + +CO3-2 + e- + 5H+ + FeO2- = FeHCO3+ + 2H2O + -analytical_expression -308.32264 0 26778.821505 107.279171 0 0 0 + -gamma 4 0.064 + -log_K 46.948848 + +CO3-2 + H+ = HCO3- + -analytical_expression -81.274179 0 4730.952703 30.607236 0 0 0 + -gamma 5.4 0 + -log_K 10.328936 + +CO3-2 + Mg+2 + H+ = Mg(HCO3)+ + -analytical_expression -188.634028 0 9470.015117 68.00288 0 0 0 + -gamma 4 0.064 + -log_K 11.397078 + +CO3-2 + Mg+2 = Mg(CO3) + -analytical_expression -63.463292 0 2552.360636 23.392206 0 0 0 + -gamma 0 0 + -log_K 2.979656 + +CO3-2 + 8e- + 10H+ = CH4 + 3H2O + -analytical_expression -246.104883 0 24658.587079 81.464185 0 0 0 + -gamma 0 0 + -log_K 38.17789 + +CO3-2 + 2H+ = CO2 + H2O + -analytical_expression -200.217775 0 10740.0203 73.098171 0 0 0 + -gamma 0.0 0 + -log_K 16.681026 + +Ca+2 + H2O + SiO2 = CaSiO3 + 2H+ + -analytical_expression -10.000639 0 -2546.007503 0 0 0 0 + -gamma 0 0 + -log_K -18.54 + +Ca+2 + H2O + SiO2 = Ca(HSiO3)+ + H+ + -analytical_expression -20.400451 0 -822.7361 5.880359 0 0 0 + -gamma 4 0.064 + -log_K -8.609958 + +Ca+2 + SO4-2 = CaSO4 + -analytical_expression -64.25357 0 2770.028075 23.141785 0 0 0 + -gamma 0.0 0 + -log_K 2.300088 + +Mg+2 + H2O + SiO2 = MgSiO3 + 2H+ + -analytical_expression 124.447476 0 -10098.720791 -43.652583 0 0 0 + -gamma 0 0 + -log_K -17.440008 + +Cl- + 4H2O = ClO4- + 8e- + 8H+ + -analytical_expression 49.886974 0 -63068.038263 -10.53711 0 0 0 + -gamma 3 0 + -log_K -187.715268 + +Cl- + e- + 4H+ + FeO2- = FeCl+ + 2H2O + -analytical_expression -206.567427 0 20469.070501 69.783235 0 0 0 + -gamma 4 0.064 + -log_K 34.759905 + +Cl- + 4H+ + FeO2- = FeCl+2 + 2H2O + -analytical_expression -190.269722 0 17206.948818 62.898167 0 0 0 + -gamma 4 0.064 + -log_K 23.079893 + +2Cl- + 4H+ + FeO2- = FeCl2+ + 2H2O + -analytical_expression -333.532333 0 23878.594387 112.01482 0 0 0 + -gamma 4 0.064 + -log_K 23.729853 + + + +PHASES + + +CH4(g) + CH4 + 3H2O = CO3-2 + 8e- + 10H+ + -Vm 24789.71191 + -analytical_expression 156.470612 0 -20218.503151 -52.416322 0 0 0 + -log_K -41.034386 + +CO2(g) + CO2 + H2O = CO3-2 + 2H+ + -Vm 24789.71191 + -analytical_expression 123.151237 0 -6471.092769 -48.330215 0 0 0 + -log_K -18.14878 + +H2(g) + H2 = 2e- + 2H+ + -Vm 24789.71191 + -analytical_expression -0.006568 0 0.285413 0.002204 0 0 0 + -log_K 0 + +H2O(g) + H2O = H2O + -Vm 24789.71191 + -analytical_expression -18.473651 0 2820.718831 4.244215 0 0 0 + -log_K 1.489127 + +H2S(g) + H2S + 4H2O = SO4-2 + 8e- + 10H+ + -Vm 24789.71191 + -analytical_expression 173.087205 0 -20865.981223 -58.499322 0 0 0 + -log_K -41.699938 + +N2(g) + N2 + 6H2O = 2NO3- + 10e- + 12H+ + -Vm 24789.71191 + -analytical_expression 182.234055 0 -75312.823228 -56.614603 0 0 0 + -log_K -210.455352 + +O2(g) + O2 + 4e- + 4H+ = 2H2O + -Vm 24789.71191 + -analytical_expression -39.356141 0 30857.471179 7.664541 0 0 0 + -log_K 83.104854 + +5CA + (CaO)1.25(SiO2)1(Al2O3)0.125(H2O)1.625 + 2.25H+ = 1.25Ca+2 + 0.25AlO2- + 2.75H2O + SiO2 + -Vm 57.3 + -analytical_expression -8.681198 0 5225.70552 2.847338 0 0 0 + -log_K 15.88995 + +5CNA + (CaO)1.25(SiO2)1(Al2O3)0.125(Na2O)0.25(H2O)1.375 + 2.75H+ = 1.25Ca+2 + 0.5Na+ + 0.25AlO2- + 2.75H2O + SiO2 + -Vm 64.51 + -analytical_expression -15.798737 0 7769.891839 5.245569 0 0 0 + -log_K 23.240018 + +AlOHam + Al(OH)3 = AlO2- + H+ + H2O + -Vm 31.956 + -analytical_expression 21.767964 0 -4668.909881 -8.028999 0 0 0 + -log_K -13.760077 + +AlOHmic + Al(OH)3 = AlO2- + H+ + H2O + -Vm 31.956 + -analytical_expression 18.115845 0 -3851.361281 -8.028975 0 0 0 + -log_K -14.670074 + +Amor-Sl + SiO2 = SiO2 + -Vm 29 + -analytical_expression 0 0 -809.189752 0 0 0 0 + -log_K -2.714066 + +Anh + CaSO4 = Ca+2 + SO4-2 + -Vm 45.94 + -analytical_expression 131.227142 0 -5228.525356 -47.707058 0 0 0 + -log_K -4.357536 + +Arg + CaCO3 = CO3-2 + Ca+2 + -Vm 34.15 + -analytical_expression 130.197564 0 -5675.517045 -48.293026 0 0 0 + -log_K -8.336133 + +Brc + Mg(OH)2 + 2H+ = Mg+2 + 2H2O + -Vm 24.63 + -analytical_expression -21.32009 0 6782.887663 6.227777 0 0 0 + -log_K 16.8401 + +C2AClH5 + Ca2AlCl(OH)6(H2O)2 + 2H+ = 2Ca+2 + Cl- + AlO2- + 6H2O + -Vm 136.15 + -analytical_expression 66.786476 0 1762.591495 -23.542598 0 0 0 + -log_K 14.365171 + +C2AH7.5 + Ca2Al2(OH)10(H2O)2.5 + 2H+ = 2Ca+2 + 2AlO2- + 8.5H2O + -Vm 179.71001 + -analytical_expression 17.808797 0 3827.297306 -6.644028 0 0 0 + -log_K 14.200141 + +C2AH65 + Ca2Al(OH)7(H2O)3 + 3H+ = 2Ca+2 + AlO2- + 8H2O + -Vm 137.235 + -analytical_expression 27.662014 0 7522.207466 -9.502063 0 0 0 + -log_K 29.376623 + +C2S + (CaO)2SiO2 + 4H+ = 2Ca+2 + 2H2O + SiO2 + -Vm 51.79 + -analytical_expression -4.75838 0 12467.437992 0.569296 0 0 0 + -log_K 38.567691 + +C3A + (CaO)3Al2O3 + 4H+ = 3Ca+2 + 2AlO2- + 2H2O + -Vm 89.217 + -analytical_expression 71.858176 0 21788.248051 -30.009988 0 0 0 + -log_K 71.013492 + +C3AFS0.84H4.32 + (AlFeO3)(Ca3O3(SiO2)0.84(H2O)4.32) + 4H+ = FeO2- + 3Ca+2 + AlO2- + 6.32H2O + 0.84SiO2 + -Vm 145.51 + -analytical_expression 84.816859 0 6813.298737 -34.506414 0 0 0 + -log_K 22.280635 + +C3AH6 + Ca3Al2O6(H2O)6 + 4H+ = 3Ca+2 + 2AlO2- + 8H2O + -Vm 149.702 + -analytical_expression 6.92717 0 11498.865007 -4.036936 0 0 0 + -log_K 35.500282 + +C3AS0.41H5.18 + Ca3Al2O6(SiO2)0.41(H2O)5.18 + 4H+ = 3Ca+2 + 2AlO2- + 7.18H2O + 0.41SiO2 + -Vm 146.12 + -analytical_expression 15.787929 0 9382.192907 -7.403224 0 0 0 + -log_K 28.932364 + +C3AS0.84H4.32 + AlCa3AlO6(SiO2)0.84(H2O)4.32 + 4H+ = 3Ca+2 + 2AlO2- + 6.32H2O + 0.84SiO2 + -Vm 142.492 + -analytical_expression 25.095111 0 8272.186752 -10.93384 0 0 0 + -log_K 25.780644 + +C3FH6 + Ca3Fe2O6(H2O)6 + 4H+ = 2FeO2- + 3Ca+2 + 8H2O + -Vm 155.287 + -analytical_expression 128.806374 0 8307.518545 -51.310648 0 0 0 + -log_K 29.700289 + +C3FS0.84H4.32 + (FeFeO3)(Ca3O3(SiO2)0.84(H2O)4.32) + 4H+ = 2FeO2- + 3Ca+2 + 6.32H2O + 0.84SiO2 + -Vm 148.523 + -analytical_expression 145.738478 0 5354.444017 -58.078978 0 0 0 + -log_K 19.980634 + +C3FS1.34H3.32 + Ca3Fe2O6(SiO2)1.34(H2O)3.32 + 4H+ = 2FeO2- + 3Ca+2 + 5.32H2O + 1.34SiO2 + -Vm 148.523 + -analytical_expression 155.93451 0 4156.512613 -62.109626 0 0 0 + -log_K 16.18562 + +C3S + (CaO)3SiO2 + 6H+ = 3Ca+2 + 3H2O + SiO2 + -Vm 73.18 + -analytical_expression -6.720801 0 23294.175088 0.748984 0 0 0 + -log_K 73.405906 + +C4AClH10 + Ca4Al2Cl2(OH)12(H2O)4 + 4H+ = 2Cl- + 4Ca+2 + 2AlO2- + 12H2O + -Vm 272.3 + -analytical_expression 133.572952 0 3525.182989 -47.085195 0 0 0 + -log_K 28.730289 + +C4FeCl2H10 + Ca4Fe2Cl2(OH)12(H2O)4 + 4H+ = 12H2O + 2FeO2- + 2Cl- + 4Ca+2 + -Vm 278.04000854492 + -analytical_expression 251.42095310846 0 3211.1112086654 -94.8876323436921 0 0 0 + -log_K 27.391529 + +C4AF + (CaO)4(Al2O3)(Fe2O3) + 4H+ = 2FeO2- + 4Ca+2 + 2AlO2- + 2H2O + -Vm 130.202 + -analytical_expression 307.746518 0 6436.091359 -112.699532 0 0 0 + -log_K 50.893809 + +C4AH11 + Ca4Al2(OH)14(H2O)4 + 6H+ = 4Ca+2 + 2AlO2- + 14H2O + -Vm 257.346 + -analytical_expression 75.788218 0 15723.564353 -27.493686 0 0 0 + -log_K 60.486292 + +C4AH13 + Ca4Al2(OH)14(H2O)6 + 6H+ = 4Ca+2 + 2AlO2- + 16H2O + -Vm 274.47001 + -analytical_expression 55.325344 0 15044.855527 -19.004596 0 0 0 + -log_K 58.751897 + +C4AH19 + Ca4Al2(OH)14(H2O)12 + 6H+ = 4Ca+2 + 2AlO2- + 22H2O + -Vm 368.69999 + -analytical_expression -11.900205 0 16241.7182 6.460722 0 0 0 + -log_K 58.550427 + +C4AsClH12 + Ca4Al2Cl(SO4)0.5(OH)12(H2O)6 + 4H+ = Cl- + 4Ca+2 + 0.5SO4-2 + 2AlO2- + 14H2O + -Vm 288.60001 + -analytical_expression 119.688175 0 3706.96797 -42.248411 0 0 0 + -log_K 27.470295 + +C4FH13 + Ca4Fe2(OH)14(H2O)6 + 6H+ = 2FeO2- + 4Ca+2 + 16H2O + -Vm 285.94 + -analytical_expression 138.614269 0 5051.345155 -41.341951 0 0 0 + -log_K 53.250431 + +C12A7 + (CaO)12(Al2O3)7 + 10H+ = 12Ca+2 + 14AlO2- + 5H2O + -Vm 517.79999 + -analytical_expression 523.897526 0 50319.498133 -212.361273 0 0 0 + -log_K 166.898035 + +CA2 + CaO(Al2O3)2 + H2O = Ca+2 + 4AlO2- + 2H+ + -Vm 89.04 + -analytical_expression 153.425544 0 -10161.804838 -60.379629 0 0 0 + -log_K -29.744525 + +CA + CaOAl2O3 = Ca+2 + 2AlO2- + -Vm 53.66 + -analytical_expression 77.01585 0 -458.174791 -30.627906 0 0 0 + -log_K -0.026104 + +CAH10 + CaOAl2O3(H2O)10 = Ca+2 + 2AlO2- + 10H2O + -Vm 193.985 + -analytical_expression 13.654578 0 -2505.455035 -5.191264 0 0 0 + -log_K -7.599997 + +Cal + CaCO3 = CO3-2 + Ca+2 + -Vm 36.934 + -analytical_expression 130.276347 0 -5689.203921 -48.36444 0 0 0 + -log_K -8.479966 + +Cls + SrSO4 = SO4-2 + Sr+2 + -Vm 46.25 + -analytical_expression 138.560301 0 -6425.421539 -49.967439 0 0 0 + -log_K -6.631871 + +CSH3T-T2C + ((CaO)0.75(SiO2)0.5(H2O)1.25)2 + 3H+ = 1.5Ca+2 + 4H2O + SiO2 + -Vm 80.5584 + -analytical_expression -18.242686 0 7428.082891 7.517428 0 0 0 + -log_K 25.270837 + +CSH3T-T5C + ((CaO)1(SiO2)1(H2O)2)1.25 + 2.5H+ = 1.25Ca+2 + 3.75H2O + 1.25SiO2 + -Vm 79.2605 + -analytical_expression -18.519024 0 5127.78826 7.864154 0 0 0 + -log_K 18.137305 + +CSH3T-TobH + (CaO)1(SiO2)1.5(H2O)2.5 + 2H+ = Ca+2 + 3.5H2O + 1.5SiO2 + -Vm 84.96 + -analytical_expression -18.821451 0 3282.489718 8.22098 0 0 0 + -log_K 12.528815 + +CSHQ-JenD + (CaO)1.5(SiO2)0.6667(H2O)2.5 + 3H+ = 1.5Ca+2 + 4H2O + 0.6667SiO2 + -Vm 81 + -analytical_expression -15.591756 0 8609.739692 6.24251 0 0 0 + -log_K 28.730362 + +CSHQ-JenH + (CaO)1.3333(SiO2)1(H2O)2.1667 + 2.6666H+ = 1.3333Ca+2 + 3.5H2O + SiO2 + -Vm 76 + -analytical_expression -17.10944 0 6470.553982 7.107847 0 0 0 + -log_K 22.179305 + +CSHQ-TobD + ((CaO)1.25(SiO2)1(H2O)2.75)0.6667 + 1.66675H+ = 0.833375Ca+2 + 2.6668H2O + 0.6667SiO2 + -Vm 48 + -analytical_expression -10.916344 0 3959.367696 4.563888 0 0 0 + -log_K 13.655314 + +CSHQ-TobH + (CaO)0.6667(SiO2)1(H2O)1.5 + 1.3334H+ = 0.6667Ca+2 + 2.1667H2O + SiO2 + -Vm 55 + -analytical_expression -12.519254 0 2163.381583 5.476331 0 0 0 + -log_K 8.286642 + +Dis-Dol + CaMg(CO3)2 = 2CO3-2 + Ca+2 + Mg+2 + -Vm 64.39 + -analytical_expression 251.91928 0 -10035.250176 -94.890789 0 0 0 + -log_K -16.539822 + +ECSH1-KSH + ((KOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.7H2O + 0.2SiO2 + 0.5K+ + -Vm 12.4 + -analytical_expression -5.730562 0 1108.807169 3.035639 0 0 0 + -log_K 5.360034 + +ECSH1-NaSH + ((NaOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.5Na+ + 0.7H2O + 0.2SiO2 + -Vm 10.5 + -analytical_expression -12.608734 0 1575.198378 5.146974 0 0 0 + -log_K 5.270073 + +ECSH1-SH + (SiO2H2O)1 = H2O + SiO2 + -Vm 33.8 + -analytical_expression 0 0 -775.067607 0 0 0 0 + -log_K -2.600016 + +ECSH1-SrSH + ((Sr(OH)2)1SiO2H2O)1 + 2H+ = Sr+2 + 3H2O + SiO2 + -Vm 64 + -analytical_expression -14.8975 0 4225.657132 6.516963 0 0 0 + -log_K 15.400027 + +ECSH1-TobCa + ((Ca(OH)2)0.8333SiO2H2O)1 + 1.6666H+ = 0.8333Ca+2 + 2.6666H2O + SiO2 + -Vm 68 + -analytical_expression -13.776918 0 3023.19863 5.923868 0 0 0 + -log_K 11.019995 + +ECSH2-JenCa + ((Ca(OH)2)1.6667SiO2H2O)0.6 + 2.00004H+ = 1.00002Ca+2 + 2.60004H2O + 0.6SiO2 + -Vm 36 + -analytical_expression -22.977998 0 5250.037507 9.284551 0 0 0 + -log_K 17.603574 + +ECSH2-KSH + ((KOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.7H2O + 0.2SiO2 + 0.5K+ + -Vm 12.4 + -analytical_expression -5.730562 0 1257.985538 3.035639 0 0 0 + -log_K 5.860381 + +ECSH2-NaSH + ((NaOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.5Na+ + 0.7H2O + 0.2SiO2 + -Vm 10.5 + -analytical_expression -12.608734 0 1724.011114 5.146974 0 0 0 + -log_K 5.769194 + +ECSH2-SrSH + ((Sr(OH)2)1SiO2H2O)1 + 2H+ = Sr+2 + 3H2O + SiO2 + -Vm 64 + -analytical_expression -14.8975 0 4463.945549 6.516963 0 0 0 + -log_K 16.19925 + +ECSH2-TobCa + ((Ca(OH)2)0.8333SiO2H2O)1 + 1.6666H+ = 0.8333Ca+2 + 2.6666H2O + SiO2 + -Vm 68 + -analytical_expression -13.776918 0 3023.19863 5.923868 0 0 0 + -log_K 11.019995 + +ettringite + ((H2O)2)Ca6Al2(SO4)3(OH)12(H2O)24 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 34H2O + -Vm 707.03003 + -analytical_expression 249.812807 0 -9575.448133 -83.467765 0 0 0 + -log_K 11.100288 + +ettringite03_ss + (SO4)Ca2Al0.6666667(OH)4(H2O)8.6666667 + 1.3333332H+ = 2Ca+2 + SO4-2 + 0.6666667AlO2- + 11.3333333H2O + 0.0000001e- # added + 0.0000001e- to charge balance the reaction + -Vm 235.67699 + -analytical_expression 83.270833 0 -3192.056993 -27.822547 0 0 0 + -log_K 3.699287 + +ettringite05 + Ca3Al(SO4)1.5(OH)6(H2O)13 + 2H+ = 3Ca+2 + 1.5SO4-2 + AlO2- + 17H2O + -Vm 353.51501 + -analytical_expression 124.906404 0 -4787.82619 -41.733882 0 0 0 + -log_K 5.549801 + +ettringite9 + Ca6Al2(SO4)3(OH)12(H2O)3 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 11H2O + -Vm 360.99998 + -analytical_expression 515.195568 0 -5706.663308 -181.076858 0 0 0 + -log_K 47.941168 + +Ettringite9_des + Ca6Al2(SO4)3(OH)12(H2O)3 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 11H2O + -Vm 360.99998 + -analytical_expression 515.195568 0 -5706.663308 -181.076858 0 0 0 + -log_K 47.941168 + +ettringite13 + Ca6Al2(SO4)3(OH)12(H2O)7 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 15H2O + -Vm 410.60001 + -analytical_expression 411.78326 0 9912.899169 -164.096652 0 0 0 + -log_K 38.931914 + +Ettringite13_des + Ca6Al2(SO4)3(OH)12(H2O)7 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 15H2O + -Vm 410.60001 + -analytical_expression 411.78326 0 9912.899169 -164.096652 0 0 0 + -log_K 38.931914 + +ettringite30 + Ca6Al2(SO4)3(OH)12(H2O)24 + 4H+ = 6Ca+2 + 3SO4-2 + 2AlO2- + 32H2O + -Vm 707.79999 + -analytical_expression 272.821479 0 -9993.558256 -91.956855 0 0 0 + -log_K 11.701736 + +Fe-ettringite05 + Ca3Fe(SO4)1.5(OH)6(H2O)13 + 2H+ = FeO2- + 3Ca+2 + 1.5SO4-2 + 17H2O + -Vm 358.77998 + -analytical_expression 197.364253 0 -8624.223942 -65.634539 0 0 0 + -log_K 5.999868 + +Fe-ettringite + Ca6Fe2(SO4)3(OH)12(H2O)26 + 4H+ = 2FeO2- + 6Ca+2 + 3SO4-2 + 34H2O + -Vm 717.55997 + -analytical_expression 394.728405 0 -17248.229444 -131.269079 0 0 0 + -log_K 12.000367 + +Fe-hemicarbonate + Ca3O3Fe2O3(CaCO3)0.5(CaO2H2)0.5(H2O)9.5 + 5H+ = 2FeO2- + 0.5CO3-2 + 4Ca+2 + 12.5H2O + -Vm 273.393 + -analytical_expression 193.828235 0 10447.417422 -76.660531 0 0 0 + -log_K 39.170367 + +Fe-monosulph05 + Ca2FeS0.5O5(H2O)6 + 2H+ = FeO2- + 2Ca+2 + 0.5SO4-2 + 7H2O + -Vm 160.56999 + -analytical_expression 120.283422 0 2063.244429 -46.465814 0 0 0 + -log_K 12.215835 + +Fe-monosulphate + Ca4Fe2SO10(H2O)12 + 4H+ = 2FeO2- + 4Ca+2 + SO4-2 + 14H2O + -Vm 321.13998 + -analytical_expression 240.566801 0 4126.078131 -92.931614 0 0 0 + -log_K 24.430286 + +Fe + Fe + 2H2O = FeO2- + 3e- + 4H+ + -Vm 7.092 + -analytical_expression 132.340967 0 -12404.074019 -44.182581 0 0 0 + -log_K -18.589211 + +Femonocarbonate + Ca4O4Fe2O3CO2(H2O)12 + 4H+ = 2FeO2- + CO3-2 + 4Ca+2 + 14H2O + -Vm 291.66599 + -analytical_expression 249.334962 0 1093.382606 -93.590513 0 0 0 + -log_K 21.410284 + +FeOOHmic + FeOOH = FeO2- + H+ + -Vm 34.3055 + -analytical_expression 100.061618 0 -8235.848429 -37.195525 0 0 0 + -log_K -19.600073 + +Fe(OH)3(am) + Fe(OH)3 = H2O + H+ + FeO2- + -Vm 34.0 + -analytical_expression 122.5787585403 0 -14084.096873518 -37.156204153846 0 0 0 + -log_K -16.599876 + +Fe(OH)3(mic) + Fe(OH)3 = H2O + H+ + FeO2- + -Vm 34.0 + -analytical_expression 120.57875815185 0 -14084.096873518 -37.156204153846 0 0 0 + -log_K -18.599876 + +FeCO3(pr) + FeCO3 + 2H2O = 4H+ + FeO2- + e- + CO3-2 + -Vm 0 + -analytical_expression 242.999905233 0 -22598.476532107 -85.7871290067801 0 0 0 + -log_K -45.070013 + +Gbs + Al(OH)3 = AlO2- + H+ + H2O + -Vm 31.956 + -analytical_expression 21.767948 0 -5075.650047 -8.028994 0 0 0 + -log_K -15.123224 + +Gp + CaSO4(H2O)2 = Ca+2 + SO4-2 + 2H2O + -Vm 74.69 + -analytical_expression 111.52996 0 -5116.920989 -39.988271 0 0 0 + -log_K -4.580905 + +Gr + C + 3H2O = CO3-2 + 4e- + 6H+ + -Vm 5.298 + -analytical_expression 162.956174 0 -16787.603977 -56.097644 0 0 0 + -log_K -32.159364 + +Gt + FeO(OH) = FeO2- + H+ + -Vm 20.82 + -analytical_expression 107.380005 0 -11314.633767 -37.192105 0 0 0 + -log_K -22.599869 + +Hem + Fe2O3 + H2O = 2FeO2- + 2H+ + -Vm 30.274 + -analytical_expression 223.79664 0 -21596.779136 -78.175762 0 0 0 + -log_K -42.079928 + +hemicarbonat10.5 + (CaO)3Al2O3(CaCO3)0.5(CaO2H2)0.5(H2O)10 + 5H+ = 0.5CO3-2 + 4Ca+2 + 2AlO2- + 13H2O + -Vm 261.264 + -analytical_expression 77.626118 0 10184.22042 -27.955532 0 0 0 + -log_K 42.602279 + +hemicarbonate + (CaO)3Al2O3(CaCO3)0.5(CaO2H2)0.5(H2O)11.5 + 5H+ = 0.5CO3-2 + 4Ca+2 + 2AlO2- + 14.5H2O + -Vm 284.515 + -analytical_expression 62.269608 0 9549.770855 -21.589162 0 0 0 + -log_K 40.870354 + +hemicarbonate9 + (CaO)3Al2O3(CaCO3)0.5(CaO2H2)0.5(H2O)8.5 + 5H+ = 0.5CO3-2 + 4Ca+2 + 2AlO2- + 11.5H2O + -Vm 249.26001 + -analytical_expression 93.058654 0 11173.871793 -34.321784 0 0 0 + -log_K 45.601854 + +hemihydrate + CaSO4(H2O)0.5 = Ca+2 + SO4-2 + 0.5H2O + -Vm 61.73 + -analytical_expression 126.983644 0 -4904.135062 -46.116125 0 0 0 + -log_K -3.591424 + +hydrotalcite + Mg4Al2O7(H2O)10 + 6H+ = 4Mg+2 + 2AlO2- + 13H2O + -Vm 220.2 + -analytical_expression -64.408885 0 14558.45083 17.606952 0 0 0 + -log_K 27.981048 + +INFCA + (CaO)1(SiO2)1.1875(Al2O3)0.15625(H2O)1.65625 + 1.6875H+ = Ca+2 + 0.3125AlO2- + 2.5H2O + 1.1875SiO2 + -Vm 59.31 + -analytical_expression -4.743157 0 2835.081302 1.693048 0 0 0 + -log_K 8.953727 + +INFCN + (CaO)1(SiO2)1.5(Na2O)0.3125(H2O)1.1875 + 2.625H+ = Ca+2 + 0.625Na+ + 2.5H2O + 1.5SiO2 + -Vm 71.07 + -analytical_expression -20.845546 0 6107.503138 7.727791 0 0 0 + -log_K 18.759957 + +INFCNA + (CaO)1(SiO2)1.1875(Al2O3)0.15625(Na2O)0.34375(H2O)1.3125 + 2.375H+ = 0.3125AlO2- + Ca+2 + 0.6875Na+ + 2.5H2O + 1.1875SiO2 # (CaO)1.25(SiO2)1(Al2O3)0.125(Na2O)0.25(H2O)1.375 + 2.75H+ = 1.25Ca+2 + 0.5Na+ + 0.25AlO2- + 2.75H2O + SiO2 + -Vm 64.51 + -analytical_expression -14.774576 0 5861.456900 4.990089 0 0 0 # -15.798737 0 7769.891839 5.245569 0 0 0 + -log_K 17.4787 #17.23247 # 23.240018 + +Jennite + (SiO2)1(CaO)1.666667(H2O)2.1 + 3.333334H+ = 1.666667Ca+2 + 3.766667H2O + SiO2 + -Vm 78.4 + -analytical_expression -19.396078 0 8669.561341 7.93557 0 0 0 + -log_K 29.311107 + +K2O + K2O + 2H+ = H2O + 2K+ + -Vm 40.38 + -analytical_expression 6.476756 0 22428.269631 0.967431 0 0 0 + -log_K 84.040201 + +K2SO4 + K2SO4 = SO4-2 + 2K+ + -Vm 65.5 + -analytical_expression 135.069553 0 -7146.619808 -45.622186 0 0 0 + -log_K -1.789931 + +Kln + Al2Si2O5(OH)4 = 2AlO2- + 2H+ + H2O + 2SiO2 + -Vm 99.52 + -analytical_expression 54.870319 0 -12400.265644 -20.854932 0 0 0 + -log_K -38.323299 + +KSiOH + ((KOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.7H2O + 0.2SiO2 + 0.5K+ + -Vm 12.4 + -analytical_expression -5.730562 0 1187.456467 3.035639 0 0 0 + -log_K 5.763688 # fixed from 20 to 25 C standard state + +Lim + CaO + 2H+ = Ca+2 + H2O + -Vm 16.764 + -analytical_expression -1.936052 0 10151.015229 0.193158 0 0 0 + -log_K 32.576144 + +M4A-OH-LDH + Mg4Al2(OH)14(H2O)3 + 6H+ = 4Mg+2 + 2AlO2- + 13H2O + -Vm 219.1 + -analytical_expression -64.757092 0 16457.781625 17.72704 0 0 0 + -log_K 34.300378 + +M6A-OH-LDH + Mg6Al2(OH)18(H2O)3 + 10H+ = 6Mg+2 + 2AlO2- + 17H2O + -Vm 305.44001 + -analytical_expression -107.049491 0 30008.834801 30.062691 0 0 0 + -log_K 67.980719 + +M8A-OH-LDH + Mg8Al2(OH)22(H2O)3 + 14H+ = 8Mg+2 + 2AlO2- + 21H2O + -Vm 392.36 + -analytical_expression -149.690514 0 43575.149605 42.518503 0 0 0 + -log_K 101.660954 + +Mag + FeFe2O4 + 2H2O = 3FeO2- + e- + 4H+ + -Vm 44.524 + -analytical_expression 342.751579 0 -34317.547939 -119.4011 0 0 0 + -log_K -67.799781 + +Melanterite + FeSO4(H2O)7 = FeO2- + SO4-2 + e- + 4H+ + 5H2O + -Vm 146.5 + -analytical_expression 42.012261 0 -13764.024167 -13.205643 0 0 0 + -log_K -36.829266 + +Mg2AlC0.5OH + Mg2Al(OH)6(CO3)0.5(H2O)2 + 2H+ = 0.5CO3-2 + 2Mg+2 + AlO2- + 6H2O + -Vm 110.64 + -analytical_expression 52.087082 0 2427.559551 -21.950718 0 0 0 + -log_K 5.905352 + +Mg2FeC0.5OH + Mg2Fe(OH)6(CO3)0.5(H2O)2 + 2H+ = FeO2- + 0.5CO3-2 + 2Mg+2 + 6H2O + -Vm 118.24 + -analytical_expression 123.467564 0 -1619.112448 -45.350343 0 0 0 + -log_K 5.819333 + +Mg3AlC0.5OH + Mg3Al(OH)8(CO3)0.5(H2O)2.5 + 4H+ = 0.5CO3-2 + 3Mg+2 + AlO2- + 8.5H2O + -Vm 114.96 + -analytical_expression 30.767468 0 9200.105421 -15.723139 0 0 0 + -log_K 22.710152 + +Mg3FeC0.5OH + Mg3Fe(OH)8(CO3)0.5(H2O)2.5 + 4H+ = FeO2- + 0.5CO3-2 + 3Mg+2 + 8.5H2O + -Vm 119.04 + -analytical_expression 102.147972 0 5075.604806 -39.122772 0 0 0 + -log_K 22.364849 + +Mgs + MgCO3 = CO3-2 + Mg+2 + -Vm 28.02 + -analytical_expression 122.077828 0 -4543.697257 -46.52635 0 0 0 + -log_K -8.287956 + +monocarbonate05 + Ca2AlC0.5O4.5(H2O)5.5 + 2H+ = 0.5CO3-2 + 2Ca+2 + AlO2- + 6.5H2O + -Vm 130.979 + -analytical_expression 70.00517 0 1099.718617 -24.823618 0 0 0 + -log_K 12.265064 + +monocarbonate9 + Ca4Al2CO9(H2O)9 + 4H+ = CO3-2 + 4Ca+2 + 2AlO2- + 11H2O + -Vm 233.56001 + -analytical_expression 158.243914 0 4217.516791 -58.13549 0 0 0 + -log_K 28.529678 + +monocarbonate + Ca4Al2CO9(H2O)11 + 4H+ = CO3-2 + 4Ca+2 + 2AlO2- + 13H2O + -Vm 261.95801 + -analytical_expression 140.009891 0 2199.460032 -49.64706 0 0 0 + -log_K 24.530285 + +mononitrate + Ca4Al2(OH)12N2O6(H2O)4 + 4H+ = 4Ca+2 + 2NO3- + 2AlO2- + 12H2O + -Vm 296.6 + -analytical_expression 125.898043 0 2205.916688 -42.823015 0 0 0 + -log_K 27.330282 + +mononitrite + Ca4Al2(OH)12N2O4(H2O)4 = 4Ca+2 + 2NO3- + 4e- + 2AlO2- + 10H2O + -Vm 275.1 + -analytical_expression 155.801032 0 -16841.373096 -50.526302 0 0 0 + -log_K -25.773636 + +monosulphate9 + Ca4Al2SO10(H2O)9 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 11H2O + -Vm 274.59999 + -analytical_expression 159.852574 0 4550.796558 -58.584347 0 0 0 + -log_K 30.131523 + +monosulphate10_5 + Ca4Al2SO10(H2O)10.5 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 12.5H2O + -Vm 281.6 + -analytical_expression 145.904159 0 3409.965469 -52.21689 0 0 0 + -log_K 28.112004 + +monosulphate12 + Ca4Al2SO10(H2O)12 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 14H2O + -Vm 310.1 + -analytical_expression 129.176276 0 3298.866824 -45.84964 0 0 0 + -log_K 26.766183 + +monosulphate14 + Ca4Al2SO10(H2O)14 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 16H2O + -Vm 331.6 + -analytical_expression 102.943376 0 4849.121605 -37.359536 0 0 0 + -log_K 26.74029 + +monosulphate16 + Ca4Al2SO10(H2O)16 + 4H+ = 4Ca+2 + SO4-2 + 2AlO2- + 18H2O + -Vm 350.49999 + -analytical_expression 86.970337 0 3920.996004 -29.6115 0 0 0 + -log_K 26.825486 + +monosulphate1205 + Ca2AlS0.5O5(H2O)6 + 2H+ = 2Ca+2 + 0.5SO4-2 + AlO2- + 7H2O + -Vm 155 + -analytical_expression 64.588687 0 1649.307718 -22.925 0 0 0 + -log_K 13.382785 + +Na2O + Na2O + 2H+ = 2Na+ + H2O + -Vm 25 + -analytical_expression -23.111565 0 19655.835929 9.951451 0 0 0 + -log_K 67.426798 + +Na2SO4 + Na2SO4 = SO4-2 + 2Na+ + -Vm 53.33 + -analytical_expression 88.450221 0 -3841.556012 -30.659122 0 0 0 + -log_K -0.276627 + +NaSiOH + ((NaOH)2.5SiO2H2O)0.2 + 0.5H+ = 0.5Na+ + 0.7H2O + 0.2SiO2 + -Vm 10.5 + -analytical_expression -12.612802 0 1646.66001 5.148192 0 0 0 + -log_K 5.64873 # fixed from 20 to 25 C standard state + +Ord-Dol + CaMg(CO3)2 = 2CO3-2 + Ca+2 + Mg+2 + -Vm 64.34 + -analytical_expression 252.520277 0 -10378.423105 -94.890789 0 0 0 + -log_K -17.089923 + +Portlandite + Ca(OH)2 + 2H+ = Ca+2 + 2H2O + -Vm 33.06 + -analytical_expression -11.299363 0 7301.394065 3.883957 0 0 0 + -log_K 22.799937 + +Py + FeSS + 10H2O = FeO2- + 2SO4-2 + 15e- + 20H+ + -Vm 23.94 + -analytical_expression 494.259016 0 -62035.882103 -164.356773 0 0 0 + -log_K -120.499988 + +Qtz + SiO2 = SiO2 + -Vm 22.688 + -analytical_expression 0 0 -1117.053188 0 0 0 0 + -log_K -3.745943 + +Sd + FeCO3 + 2H2O = FeO2- + CO3-2 + e- + 4H+ + -Vm 29.378 + -analytical_expression 250.136977 0 -22250.818869 -89.320508 0 0 0 + -log_K -45.510001 + +straetlingite5_5 + Ca2Al2SiO7(H2O)5.5 + 2H+ = 2Ca+2 + 2AlO2- + 6.5H2O + SiO2 + -Vm 212.80001 + -analytical_expression 37.907778 0 2181.475531 -15.409059 0 0 0 + -log_K 7.084478 + +straetlingite7 + Ca2Al2SiO7(H2O)7 + 2H+ = 2Ca+2 + 2AlO2- + 8H2O + SiO2 + -Vm 215.49999 + -analytical_expression 23.157422 0 1202.259407 -9.042894 0 0 0 + -log_K 4.808689 + +straetlingite + Ca2Al2SiO7(H2O)8 + 2H+ = 2Ca+2 + 2AlO2- + 9H2O + SiO2 + -Vm 216.11 + -analytical_expression 11.402755 0 1366.913776 -4.798679 0 0 0 + -log_K 4.107923 + +Str + SrCO3 = CO3-2 + Sr+2 + -Vm 39.01 + -analytical_expression 135.252007 0 -6419.173204 -49.705385 0 0 0 + -log_K -9.270604 + +Sulfur + S + 4H2O = SO4-2 + 6e- + 8H+ + -Vm 15.61 + -analytical_expression 181.434769 0 -20059.230933 -60.591388 0 0 0 + -log_K -35.786877 + +syngenite + K2Ca(SO4)2H2O = Ca+2 + 2SO4-2 + H2O + 2K+ + -Vm 127.54 + -analytical_expression 256.448003 0 -12598.952713 -89.469888 0 0 0 + -log_K -7.200017 + +T2C-CNASHss + (CaO)1.5(SiO2)1(H2O)2.5 + 3H+ = 1.5Ca+2 + 4H2O + SiO2 + -Vm 80.6 + -analytical_expression -18.253184 0 7517.243302 7.519834 0 0 0 + -log_K 25.565334 + +T5C-CNASHss + (CaO)1.25(SiO2)1.25(H2O)2.5 + 2.5H+ = 1.25Ca+2 + 3.75H2O + 1.25SiO2 + -Vm 79.3 + -analytical_expression -18.534936 0 5220.492792 7.869445 0 0 0 + -log_K 18.445467 + +thaumasite + (CaSiO3)(CaSO4)(CaCO3)(H2O)15 + 2H+ = CO3-2 + 3Ca+2 + SO4-2 + 16H2O + SiO2 + -Vm 330 + -analytical_expression 167.233706 0 -8544.402669 -56.373637 0 0 0 + -log_K -0.939919 + +Tob-I + (SiO2)2.4(CaO)2(H2O)3.2 + 4H+ = 2Ca+2 + 5.2H2O + 2.4SiO2 + -Vm 140.8 + -analytical_expression -33.40536 0 7370.767991 14.318972 0 0 0 + -log_K 26.745369 + +Tob-II + (SiO2)1(CaO)0.833333(H2O)1.333333 + 1.666666H+ = 0.833333Ca+2 + 2.166666H2O + SiO2 + -Vm 58.7 + -analytical_expression -13.918819 0 3071.259317 5.96621 0 0 0 + -log_K 11.143844 + +TobH-CNASHss + (CaO)1(SiO2)1.5(H2O)2.5 + 2H+ = Ca+2 + 3.5H2O + 1.5SiO2 + -Vm 85 + -analytical_expression -18.816693 0 3362.507631 8.219057 0 0 0 + -log_K 12.797208 + +tricarboalu03 + (CO3)Ca2Al0.6666667(OH)4(H2O)8.6666667 + 1.3333332H+ = CO3-2 + 2Ca+2 + 0.6666667AlO2- + 11.3333333H2O + 0.0000001e- # added + 0.0000001e- to charge balance the reaction + -Vm 216.8 + -analytical_expression 82.318066 0 -2586.079211 -28.479545 0 0 0 + -log_K 3.167231 + +Tro + FeS + 6H2O = FeO2- + SO4-2 + 9e- + 12H+ + -Vm 18.2 + -analytical_expression 314.679591 0 -38228.907533 -105.106645 0 0 0 + -log_K -73.61999 + +zeoliteP_Ca + Ca(Al2Si2)O8(H2O)4.5 = 2AlO2- + Ca+2 + 2SiO2 + 4.5H2O + -Vm 152.85 + -analytical_expression 132.861 0 -5357.72 -54.635048311 0 0 0 + -log_k -20.3 + +chabazite + Ca(Al2Si4)O12(H2O)6 = 2AlO2- + Ca+2 + 4SiO2 + 6H2O + -Vm 251.16 + -analytical_expression 34.7164 0 -7737.68 -13.968471285 0 0 0 + -log_K -25.8 + +M075SH + Mg1.5Si2O5.5(H2O)2.5 = 1.5Mg+2 + 2SiO2 + 3OH- + H2O + -Vm 94.885 + -analytical_expression 189.002 0 -12089.2 -71.567338050 0 0 0 + -log_K -28.8 + +M15SH + Mg1.5SiO3.5(H2O)2.5 = 1.5Mg+2 + 1SiO2 + 3OH- + H2O + -Vm 74.32 + -analytical_expression 181.544 0 -10396.4 -68.757032944 0 0 0 + -log_K -23.57 + +zeoliteX + Na2(Al2Si2.5)O9(H2O)6.2 = 2AlO2- + 2Na+ + 2.5SiO2 + 6.2H2O + -Vm 213.6 + -analytical_expression 11.7196 0 -6871.84 -3.5447606731 0 0 0 + -log_K -20.1 + +natrolite + Na2(Al2Si3)O10(H2O)2 = 2AlO2- + 2Na+ + 3SiO2 + 2H2O + -Vm 169.2 + -analytical_expression 31.8586 0 -9899.44 -11.661534306 0 0 0 + -log_K -30.2 + +zeoliteY + Na2(Al2Si4)O12(H2O)8 = 2AlO2- + 2Na+ + 4SiO2 + 8H2O + -Vm 282.93 + -analytical_expression -4.67273 0 -7863.67 2.4440328952 0 0 0 + -log_K -25 From b6ecf248211125f1b216fa1a12412b3b8f04ad1b Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Fri, 19 Apr 2024 17:52:24 -0600 Subject: [PATCH 22/57] added Kinec.v2.dat and updated RELEASE.TXT --- Kinec.v2.dat | 12039 +++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 12039 insertions(+) create mode 100644 Kinec.v2.dat diff --git a/Kinec.v2.dat b/Kinec.v2.dat new file mode 100644 index 00000000..3b7166ba --- /dev/null +++ b/Kinec.v2.dat @@ -0,0 +1,12039 @@ +# KINEC.v2.dat - last edited April 18, 2024 by MA and EHO. +# +# This database contains the parameters for calculating mineral dissolution rates for primary and secondary silicate minerals using the equations and parameters reported by Hermanska et al. (2022, 2023), +# and dissolution rates for other non)-silicate mineral systems using the equations and parameters reported by Oelkers and Addassi (2024, in preparation). +# +# This database contains thermodynamic properties from the Carbfix.dat (Voigt et al., 2018) and the llnl.dat database. +# The thermodynamic data for Gaspite, Variscite were taken from https://thermoddem.brgm.fr/ and Monazite-Ce was extracte from (A.P. Gysi et al. / Geochimica et Cosmochimica Acta 242 (2018)) +# +# Several solid solutions have been added to the kinetics database to allow calculation of the release of metals from solid solutions. The solubilities of these solid solutions are based on the ideal mechanical mixing of the endmembers. These solid solutions are indicated in the kinetic part of the database by the suffix: _ss +# +#----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- +# README for the RATES blocks in the Kinec.v2.dat file + + +# Reference literature for derived kinetic fits can be found in Hermanska et al. (2022, 2003) and Oelkers and Addassi (2024, in preparation), along with pH and temperature conditions. Note the rated of minerals glauconite and struvite were not added to the current database due to lack of thermodynamic data. +# The uncertainties associated with the dissolution rates generated using this database have been described in original manuscripts, and caution should be taken when using rates extrapolated well beyond the limits of the available experimental data. + +# Below is a minimal example for such a KINETICS block, explaining the different parameters specific to KINEC.v2.dat. Other parameters can be specified as explained in the PHREEQC documentation. + +#------------------------------------------------ +##Example data block for mineral end-members: + +#KINETICS +#Albite # Name of the mineral +# -m0 1e-3 # Initial moles of mineral +# -parms 0 100 0 0 # Four parameters as explained below + +##Example data block for selected mineral solid solutions (the identntity of the solid solutions are listed in Appendix in Hermanska et al. (2022)): + +#KINETICS +#Augite_ss # Name of the mineral +# -formula Mg0.45Fe0.275Ca0.275SiO3 1 # Mineral formula ! must be added to run solid solutions. +# -m0 100 # Initial moles of mineral +# -parms 0 0.0088183 0 2 # Four parameters as explained below + +#------------------------------------------------ +#Parameters: +#Four parameters are necessary when using rates from Kenec.dat: + +# - The first parameter specifies if the specific surface area is entered as m2 per g of rock (0) or m2 per kg of water (1) + +# - The second parameter specifies the specific surface area of the mineral (in m2/g or m2/kgw depending on the choice of the first parameter) + +# - The third parameters define how the surface area changes during dissolution and has three possible values. This option is only available when the first parameter is 0. If the first parameter is 1, the surface area is always constant. +# 0: The surface area changes linearly with the moles of the mineral present +# 1: The surface area changes according to the geometry of dissolving cubes or spheres + +#- The fourth parameter specifies the dissolution and precipitation option +# 0: allow dissolution and precipitation +# 1: allow precipitation only +# 2: allow dissolution only +#----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- +# +# References for KINEC.v2.dat database description: +#Hermanska M., Voigt M. J., Marieni C., Declercq J., and Oelkers E. H. (2022) A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology. 597, 120807. https://doi.org/10.1016/j.chemgeo.2022.120807 +# +#Hermanska M., Voigt M. J., Marieni C., Declercq J., and Oelkers E. H. (2023) A comprehensive and internally consistent mineral dissolution rate database: Part II: Secondary silicate minerals. Chemical Geology. 636, 121632 https://doi.org/10.1016/j.chemgeo.2023.121632 +# +# and +# +# Oelkers, E.H., Addassi, M. 2024. A comprehensive and internally consistent mineral dissolution rate database: Part III: Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals. (in preparation) +# ***the thermodynamic database is described below ******************* + +# +LLNL_AQUEOUS_MODEL_PARAMETERS +-temperatures + 0.01 25 60 100 + 150 200 250 300 +#debye huckel a (adh) +-dh_a + 0.4939 0.5114 0.5465 0.5995 + 0.6855 0.7994 0.9593 1.2180 +#debye huckel b (bdh) +-dh_b + 0.3253 0.3288 0.3346 0.3421 + 0.3525 0.3639 0.3766 0.3925 +-bdot + 0.0374 0.0410 0.0438 0.0460 + 0.0470 0.0470 0.0340 0 +#cco2 (coefficients for the Drummond (1981) polynomial) +-co2_coefs + -1.0312 0.0012806 + 255.9 0.4445 + -0.001606 + +SOLUTION_MASTER_SPECIES + +#element species alk gfw_formula element_gfw + +Al Al+3 0 Al 26.9815 +Alkalinity HCO3- 1 Ca0.5(CO3)0.5 50.05 +B B(OH)3 0 B 10.811 +B(3) B(OH)3 0 B -36.44179 +Ba Ba+2 0 Ba 137.3270 +C(-4) CH4 0 CH4 -33.31051 +C(-3) C2H6 0 C2H6 -30.54674 +C(-2) C2H4 0 C2H4 -28.08539 +C HCO3- 1 HCO3 12.011 +C(+2) CO 0 C -23.87691 +C(+4) HCO3- 1 HCO3 -22.05727 +Ca Ca+2 0 Ca 40.078 +Ce Ce+3 0 Ce 140.115 +Ce(+2) Ce+2 0 Ce +Ce(+3) Ce+3 0 Ce +Ce(+4) Ce+4 0 Ce +Cl Cl- 0 Cl 35.4527 +Cl(-1) Cl- 0 Cl -17.43358 +Cl(1) ClO- 0 Cl -16.11094 +Cl(3) ClO2- 0 Cl -14.87484 +Cl(5) ClO3- 0 Cl -13.71476 +Cl(7) ClO4- 0 Cl +Co Co+2 0 Co 58.9332 +Co(+2) Co+2 0 Co +Co(+3) Co+3 0 Co +Cr CrO4-2 0 CrO4-2 51.9961 +Cr(+2) Cr+2 0 Cr +Cr(+3) Cr+3 0 Cr +Cr(+6) CrO4-2 0 Cr +Cd Cd+2 0 Cd 112.411 +Cu Cu+2 0 Cu 63.546 +Cu(+1) Cu+1 0 Cu +Cu(+2) Cu+2 0 Cu +E e- 0 0 0 +Eu Eu+3 0 Eu 151.965 +Eu(+2) Eu+2 0 Eu +Eu(+3) Eu+3 0 Eu +F F- 0 F 18.9984 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe +Fe(+3) Fe+3 -2 Fe +Gd Gd+3 0 Gd 157.25 +Gd(+3) Gd+3 0 Gd +H H+ -1 H 1.0079 +H(0) H2 0 H +H(+1) H+ -1 0 +K K+ 0 K 39.0983 +Li Li+ 0 Li 6.941 +Mg Mg+2 0 Mg 24.305 +Mn Mn+2 0 Mn 54.938 +Mn(+2) Mn+2 0 Mn +Mn(+3) Mn+3 0 Mn +Mn(+6) MnO4-2 0 Mn +Mn(+7) MnO4- 0 Mn +Mo MoO4-2 0 Mo 95.94 +N NH3 1 N 14.0067 +N(-3) NH3 1 N +N(0) N2 0 N +N(+3) NO2- 0 N +N(+5) NO3- 0 N +Na Na+ 0 Na 22.9898 +Ni Ni+2 0 Ni 58.69 +O H2O 0 O 15.994 +O(-2) H2O 0 0 +O(0) O2 0 O +P HPO4-2 2 P 30.9738 +P(5) HPO4-2 2 P +Pb Pb+2 0 Pb 207.20 +Pb(+2) Pb+2 0 Pb +Pb(+4) Pb+4 0 Pb +S SO4-2 0 SO4 32.066 +S(-2) HS- 1 S +S(+2) S2O3-2 0 S +S(+3) S2O4-2 0 S +S(+4) SO3-2 0 S +S(+5) S2O5-2 0 S +S(+6) SO4-2 0 SO4 +S(+7) S2O8-2 0 S +S(+8) HSO5- 0 S +Sc Sc+3 0 Sc 44.9559 +Si SiO2 0 SiO2 28.0855 +Sm Sm+3 0 Sm 150.36 +Sm(+2) Sm+2 0 Sm +Sm(+3) Sm+3 0 Sm +Sr Sr+2 0.0 Sr 87.62 +Th Th+4 0 Th 232.0381 +Ti Ti(OH)4 0 Ti 47.88 +U UO2+2 0 U 238.0289 +U(+3) U+3 0 U +U(+4) U+4 0 U +U(+5) UO2+ 0 U +U(+6) UO2+2 0 U +Zn Zn+2 0 Zn 65.39 + + + +SOLUTION_SPECIES + +#------------------ +# 31 basis species +#------------------ + +Al+3 = Al+3 + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -128.681 kcal/mol + -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # APP14, BH86 + +B(OH)3 = B(OH)3 + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -256.82 kcal/mol + -Vm 7.0643 8.847 3.5844 -3.1451 -0.2 0 0 0 0 0 # SHS89 + +Ca+2 = Ca+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -129.8 kcal/mol + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # APP14 + +Cd+2 = Cd+2 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cd+2 +# Enthalpy of formation: -18.14 kcal/mol + +Cl- = Cl- + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -39.933 kcal/mol + -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 # APP14 + +Co+2 = Co+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -13.9 kcal/mol + -Vm -1.2252 -8.9356 5.3191 -2.4095 1.47690 0 0 0 0 0 # SSW+97 + +CrO4-2 = CrO4-2 + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -210.6 kcal/mol + -Vm 5.4891 5.6223 3.5382 -3.0113 3.00240 0 0 0 0 0 # SSW+97 + +Cu+2 = Cu+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH 15.7 kcal/mol + -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 # APP14 + +e- = e- + +Eu+3 = Eu+3 + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -144.7 kcal/mol + -Vm -3.1037 -15.3599 11.7871 -2.144 2.3161 0 0 0 0 0 # SH88 + +F- = F- + -llnl_gamma 3.5000 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -80.15 kcal/mol + -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 # APP14 + +Fe+2 = Fe+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -22.05 kcal/mol + -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 # APP14 + +Gd+3 = Gd+3 + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -164.2 kcal/mol + -Vm -2.9771 -15.0506 11.6656 -2.1568 2.3265 0 0 0 0 0 # SH88 + +H+ = H+ + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -0 kJ/mol + +HCO3- = HCO3- + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -164.898 kcal/mol + -Vm 7.5621 1.1505 1.2346 -2.8266 1.27330 0 0 0 0 0 # SH88 + +HPO4-2 = HPO4-2 + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -308.815 kcal/mol + -Vm 3.6315 1.0857 5.3233 -2.8239 3.33630 0 0 0 0 0 # SH88 + +K+ = K+ + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -60.27 kcal/mol + -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 # APP14 + +Li+ = Li+ + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -66.552 kcal/mol + -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # APP14, E68 + +Mg+2 = Mg+2 + -llnl_gamma 8 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -111.367 kcal/mol + -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 # APP14 + +Mn+2 = Mn+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -52.724 kcal/mol + -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # APP14 + +MoO4-2 = MoO4-2 + -llnl_gamma 4.5 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -238.5 kcal/mol + -Vm 6.9651 2.7095 18.6617 -2.8909 3.07770 0 0 0 0 0 # SSW+97 + +NH3 = NH3 + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -19.44 kcal/mol + -Vm 5.0911 2.797 8.6248 -2.8946 -7.690e-2 0 0 0 0 0 # SHS89 + +Na+ = Na+ + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -57.433 kcal/mol + -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # APP14 + +Ni+2 = Ni+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -12.9 kcal/mol + -Vm -1.6942 -11.9181 10.4344 -2.2863 1.50670 0 0 0 0 0 # SH88 + +H2O = H2O + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -68.317 kcal/mol + +SO4-2 = SO4-2 + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -217.4 kcal/mol + -Vm 8.0 2.3 -46.04 6.245 3.82 0 0 0 0 1 # APP14 + +Sc+3 = Sc+3 + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -146.8 kcal/mol + -Vm -2.1109 -12.9294 10.817 -2.2444 2.5003 0 0 0 0 0 # SSW+97 + +SiO2 = SiO2 + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -209.775 kcal/mol + -Vm 1.9 1.7 20 -2.7 0.12910 0 0 0 0 0 # SHS89 + +Sm+3 = Sm+3 + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -165.2 kcal/mol + -Vm -3.2065 -15.6108 11.8857 -2.1337 2.2955 0 0 0 0 0 # SH88 + +Th+4 = Th+4 + -llnl_gamma 11 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -183.8 kcal/mol + -Vm -4.2886 -18.25 12.9154 -2.0244 3.70930 0 0 0 0 0 # SSW+97 + +Ti(OH)4 = Ti(OH)4 + -llnl_gamma 3 + log_k 0 +# deltafH -0 kcal/mol + -Vm 7.366874 10.21009 1.152964 -3.201004 0.01498566 0 0 0 0 0 # Ste01 + +UO2+2 = UO2+2 + -llnl_gamma 4.5 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -1019 kJ/mol + -Vm 3.0256 -4.1084 15.3326 -2.6091 1.40990 0 0 0 0 0 # SSW+97 + +Zn+2 = Zn+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -36.66 kcal/mol + -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 # APP14 + +Ba+2 = Ba+2 + -llnl_gamma 5.0 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ba+2 +# Enthalpy of formation: -128.5 kcal/mol + +Ce+3 = Ce+3 + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ce+3 +# Enthalpy of formation: -167.4 kcal/mol + +Pb+2 = Pb+2 + -llnl_gamma 4.5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pb+2 +# Enthalpy of formation: 0.22 kcal/mol + +Sr+2 = Sr+2 + -llnl_gamma 5.0 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sr+2 +# Enthalpy of formation: -131.67 kcal/mol +#------------------- +# 40 Redox couples +#------------------- + +2H2O = O2 + 4H+ + 4e- + -CO2_llnl_gamma + log_k -85.9951 + -delta_H 559.543 kJ/mol +# deltafH -2.9 kcal/mol + -analytic 38.0229 7.99407e-3 -2.7655e4 -1.4506e1 199838.45 +# Range 0-350 + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 +# Extrapol supcrt92 +# Ref SHS89 + +SO4-2 + H+ = HS- + 2 O2 + -llnl_gamma 3.5 + log_k -138.3169 + -delta_H 869.226 kJ/mol +# deltafH -3.85 kcal/mol + -analytic 2.6251e1 3.9525e-2 -4.5443e4 -1.1107e1 3.1843e5 +# Range 0-350 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.44100 +# Extrapol supcrt92 +# Ref SH88 + +.5 O2 + 2 HS- = S2-2 + H2O + -llnl_gamma 4.0 + log_k 33.2673 +# deltafH -0 kcal/mol + -analytic 0.21730e2 -0.12307e-2 0.10098e5 -0.88813e1 0.15757e3 + -mass_balance S(-2)2 +# Range 0-350 + -Vm 5.5797 5.8426 3.4536 -3.0205 3.10830 +# Extrapol supcrt92 +# Ref SH88 + +2 H+ + 2 SO3-2 = S2O3-2 + O2 + H2O + -llnl_gamma 4.0 + log_k -40.2906 +# deltafH -0 kcal/mol + -analytic 0.77679e2 0.65761e-1 -0.15438e5 -0.34651e2 -0.24092e3 +# Range 0-350 + -Vm 6.6685 12.4951 -7.7281 -3.2955 2.96940 +# Extrapol supcrt92 +# Ref SH88 + +H+ + HCO3- + H2O = CH4 + 2 O2 + -llnl_gamma 3.0 + log_k -144.1412 + -delta_H 863.599 kJ/mol +# deltafH -21.01 kcal/mol + -analytic -0.41698e2 0.36584e-1 -0.40675e5 0.93479e1 -0.63468e3 +# Range 0-350 + -Vm 6.7617 8.7279 2.3212 -3.1397 -0.31790 +# Extrapol supcrt92 +# Ref SH90 + +2 H+ + 2 HCO3- + H2O = C2H6 + 3.5 O2 + -llnl_gamma 3.0 + log_k -228.6072 +# deltafH -0 kcal/mol + #analytic -0.10777e2 0.72105e-1 -0.67489e5 -0.13915e2 -0.10531e4 + -analytic -491.3 1.148 -10004 0 0 -8.06e-4 # !!! Using CHNOSZ, discrepant with above expression unless the first term is -0.10777e2 instead of 0.10777e2 +# Range 0-350 + -Vm 8.75 13.1051 1.6258 -3.3207 -0.06270 +# Extrapol supcrt92 +# Ref SH90 + +2 H+ + 2 HCO3- = C2H4 + 3 O2 + -llnl_gamma 3.0 + log_k -254.5034 + -delta_H 1446.6 kJ/mol +# deltafH 24.65 kcal/mol + #analytic -0.30329e2 0.71187e-1 -0.73140e5 + -analytic 6e-2 3.60e-2 -7.17e4 +# Range 0-350 + -Vm 7.856 12.6391 -1.8737 -3.3014 -0.4 +# Extrapol supcrt92 +# Ref SH90 + +HCO3- + H+ = CO + H2O + 0.5 O2 + -llnl_gamma 3.0 + log_k -41.7002 + -delta_H 277.069 kJ/mol +# deltafH -28.91 kcal/mol + -analytic 1.0028e2 4.6877e-2 -1.8062e4 -4.0263e1 3.8031e5 +# Range 0-350 + -Vm 6.2373 7.4498 2.8184 -3.0869 -0.37150 +# Extrapol supcrt92 +# Ref SM93 + +Cl- + 0.5 O2 = ClO- + -llnl_gamma 4.0 + log_k -15.1014 + -delta_H 66.0361 kJ/mol +# deltafH -25.6 kcal/mol + -analytic 6.1314e1 3.4812e-3 -6.0952e3 -2.3043e1 -9.5128e1 +# Range 0-350 + -Vm 2.3599 -2.0164 6.5356 -2.6955 1.47670 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +O2 + Cl- = ClO2- + -llnl_gamma 4.0 + log_k -23.108 + -delta_H 112.688 kJ/mol +# deltafH -15.9 kcal/mol + -analytic 3.3638e0 -6.1675e-3 -4.9726e3 -2.0467e0 -2.5769e5 +# Range 0-350 + -Vm 5.2163 4.958 3.7949 -2.9839 1.2637 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +1.5 O2 + Cl- = ClO3- + -llnl_gamma 3.5 + log_k -17.2608 + -delta_H 81.3077 kJ/mol +# deltafH -24.85 kcal/mol + -analytic 2.8852e1 -4.8281e-3 -4.6779e3 -1.0772e1 -2.0783e5 +# Range 0-350 + -Vm 7.1665 9.7172 1.9307 -3.1807 1.0418 +# Extrapol supcrt92 +# Ref SH88 + +2 O2 + Cl- = ClO4- + -llnl_gamma 3.5 + log_k -15.7091 + -delta_H 62.0194 kJ/mol +# deltafH -30.91 kcal/mol + -analytic 7.0280e1 -6.8927e-5 -5.5690e3 -2.6446e1 -1.6596e5 +# Range 0-350 + -Vm 8.1411 15.5654 -7.8077 -3.4224 0.9699 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +H+ + Co+2 + 0.25 O2 = Co+3 + 0.5 H2O + -llnl_gamma 5.0 + log_k -11.4845 + -delta_H 10.3198 kJ/mol +# deltafH 22 kcal/mol + -analytic -2.2827e1 -1.2222e-2 -7.2117e2 7.0306 -1.1247e1 +# Range 0-350 + -Vm -2.8678 -14.7777 11.5439 -2.1680 2.6901 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +4 H+ + CrO4-2 = Cr+2 + 2 H2O + O2 + -llnl_gamma 4.5 + log_k -21.6373 + -delta_H 153.829 kJ/mol +# deltafH -34.3 kcal/mol + -analytic 6.9003e1 6.2884e-2 -6.9847e3 -3.4720e1 -1.0901e2 +# Range 0-350 + -Vm -0.8036 -9.74 9.5688 -2.3762 1.4287 # SSW+97 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 76del/hal differ by 2 log K at 0C, 0.7 log K at 300C + +5 H+ + CrO4-2 = Cr+3 + 2.5 H2O + 0.75 O2 + -llnl_gamma 9.0 + log_k 8.3842 + -delta_H -81.0336 kJ/mol +# deltafH -57 kcal/mol + -analytic 5.1963e1 6.0932e-2 5.4256e3 -3.2290e1 8.4645e1 +# Range 0-350 + -Vm -2.7824 -14.5709 11.4661 -2.1765 2.7403 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 76del/hal differ by 1.5 log K at 0C, 0.8 log K at 300C + +Cu+2 + 0.5 H2O = Cu+ + H+ + 0.25 O2 + -llnl_gamma 4.0 + log_k -18.7704 + -delta_H 145.877 kJ/mol +# deltafH 17.132 kcal/mol + -analytic 3.7909e1 1.3731e-2 -8.1506e3 -1.3508e1 -1.2719e2 +# Range 0-350 + -Vm 0.807 -5.804 8.0165 -2.5390 0.40460 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +Eu+3 + 0.5 H2O = Eu+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -27.5115 + -delta_H 217.708 kJ/mol +# deltafH -126.1 kcal/mol + -analytic 3.0300e1 1.4126e-2 -1.2319e4 -9.0585e0 1.5289e5 +# Range 0-350 + -Vm 0.0407 -7.6776 8.7578 -2.4615 1.0929 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +H+ + Fe+2 + 0.25 O2 = Fe+3 + 0.5 H2O + -llnl_gamma 9.0 + log_k 8.4899 + -delta_H -97.209 kJ/mol +# deltafH -11.85 kcal/mol + -analytic -1.7808e1 -1.1753e-2 4.7609e3 5.5866 7.4295e1 +# Range 0-350 + -Vm -2.4256 -13.6961 11.1141 -2.2127 2.58120 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +H2O = H2 + 0.5 O2 + -CO2_llnl_gamma + log_k -46.1066 + -delta_H 275.588 kJ/mol +# deltafH -1 kcal/mol + -analytic 6.6835e1 1.7172e-2 -1.8849e4 -2.4092e1 4.2501e5 +# Range 0-350 + -Vm 5.1427 4.7758 3.8729 -2.9764 -0.209 +# Extrapol supcrt92 +# Ref SHS89 + +SO4-2 + H+ + 0.5 O2 = HSO5- + -llnl_gamma 4.0 + log_k -17.2865 + -delta_H 140.038 kJ/mol +# deltafH -185.38 kcal/mol + -analytic 5.9944e1 3.0904e-2 -7.7494e3 -2.4420e1 -1.2094e2 +# Range 0-350 + -Vm 8.9391 14.043 0.2349 -3.3594 0.86110 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +Mn+2 + H+ + 0.25 O2 = Mn+3 + 0.5 H2O + -llnl_gamma 5.0 + log_k -4.0811 + -delta_H -65.2892 kJ/mol +# deltafH -34.895 kcal/mol + -analytic 3.8873e1 1.7458e-2 2.0757e3 -2.2274e1 3.2378e1 +# Range 0-350 + -Vm -2.932 -14.934 11.6041 -2.1615 2.70250 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 76mac match + +2 H2O + O2 + Mn+2 = MnO4-2 + 4 H+ + -llnl_gamma 4.0 + log_k -32.4146 + -delta_H 151.703 kJ/mol +# deltafH -156 kcal/mol + -analytic -1.0407e1 -4.6464e-2 -1.0515e4 1.0943e1 -1.6408e2 +# Range 0-350 + -Vm 5.6596 6.0368 3.3786 -3.0285 2.98030 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 NH3 + 1.5 O2 = N2 + 3 H2O + -llnl_gamma 3.0 + log_k 116.4609 + -delta_H -687.08 kJ/mol +# deltafH -2.495 kcal/mol + -analytic -8.2621e1 -1.4671e-2 4.0068e4 2.9090e1 -2.5924e5 +# Range 0-350 + -Vm 6.2046 7.3685 2.8539 -3.0836 -0.34680 +# Extrapol supcrt92 +# Ref SHS89 + +1.5 O2 + NH3 = NO2- + H+ + H2O + -llnl_gamma 3.0 + log_k +46.8653 + -delta_H -290.901 kJ/mol +# deltafH -25 kcal/mol + -analytic -1.7011e1 -3.3459e-2 1.3999e4 1.1078e1 -4.8255e4 +# Range 0-350 + -Vm 5.5864 5.859 3.4472 -3.0212 1.18470 +# Extrapol supcrt92 +# Ref SH88 + +2 O2 + NH3 = NO3- + H+ + H2O + -llnl_gamma 3.0 + log_k 62.1001 + -delta_H -387.045 kJ/mol +# deltafH -49.429 kcal/mol + -analytic -3.9468e1 -3.9697e-2 2.0614e4 1.8872e1 -2.1917e5 +# Range 0-350 + -Vm 7.3161 6.7824 -4.6838 -3.0594 1.09770 +# Extrapol supcrt92 +# Ref SH88 + +2 H+ + 2 SO3-2 = S2O4-2 + .5 O2 + H2O + -llnl_gamma 5.0 + log_k -25.2076 +# deltafH -0 kcal/mol + -analytic -2.3172e2 2.0393e-3 -7.1011 8.3239e1 9.4155e-1 +# Range 0-350 + -Vm 6.6784 8.528 2.3917 -3.1314 2.87720 +# Extrapol supcrt92 +# Ref SSW+97 + +2 SO3-2 + .5 O2 + 2 H+ = S2O6-2 + H2O + -llnl_gamma 4.0 + log_k 41.8289 +# deltafH -0 kcal/mol + -analytic 0.14458e3 0.61449e-1 0.71877e4 -0.58657e2 0.11211e3 +# Range 0-350 + -Vm 8.2257 12.3054 0.9087 -3.2876 2.75870 +# Extrapol supcrt92 +# Ref SSW+97 + +2 SO3-2 + 1.5 O2 + 2 H+ = S2O8-2 + H2O + -llnl_gamma 4.0 + log_k 70.7489 +# deltafH -0 kcal/mol + -analytic 0.18394e3 0.60414e-1 0.13864e5 -0.71804e2 0.21628e3 +# Range 0-350 + -Vm 13.3622 24.8454 -4.0153 -3.8061 2.32810 +# Extrapol supcrt92 +# Ref SH88 + +O2 + H+ + 3 HS- = S3-2 + 2 H2O + -llnl_gamma 4.0 + log_k 79.3915 +# deltafH -0 kcal/mol + -analytic -0.51626e2 0.70208e-2 0.31797e5 0.11927e2 -0.64249e6 + -mass_balance S(-2)3 +# Range 0-350 + -Vm 6.7661 8.7396 2.315 -3.1403 2.97490 +# Extrapol supcrt92 +# Ref SH88 + +3 SO3-2 + 4 H+ = S3O6-2 + .5 O2 + 2 H2O + -llnl_gamma 4.0 + log_k -6.2316 +# deltafH -0 kcal/mol + -analytic 0.23664e3 0.12702 -0.10110e5 -0.99715e2 -0.15783e3 +# Range 0-350 + -Vm 8.4155 12.7691 0.7268 -3.3068 2.71310 +# Extrapol supcrt92 +# Ref SSW+97 + +1.5 O2 + 2 H+ + 4 HS- = S4-2 + 3 H2O + -llnl_gamma 4.0 + log_k 125.2958 +# deltafH -0 kcal/mol + -analytic 0.20875e3 0.58133e-1 0.33278e5 -0.85833e2 0.51921e3 + -mass_balance S(-2)4 +# Range 0-350 + -Vm 7.9381 11.6012 1.1902 -3.2586 2.83900 +# Extrapol supcrt92 +# Ref SH88 + +4 SO3-2 + 6 H+ = S4O6-2 + 1.5 O2 + 3 H2O + -llnl_gamma 4.0 + log_k -38.3859 +# deltafH -0 kcal/mol + -analytic 0.32239e3 0.19555 -0.23617e5 -0.13729e3 -0.36862e3 +# Range 0-350 + -Vm 10.2672 17.2902 -1.0502 -3.4937 2.28050 +# Extrapol supcrt92 +# Ref SSW+97 + +2 O2 + 3 H+ + 5 HS- = S5-2 + 4 H2O + -llnl_gamma 4.0 + log_k 170.9802 +# deltafH -0 kcal/mol + -analytic 0.30329e3 0.88033e-1 0.44739e5 -0.12471e3 0.69803e3 + -mass_balance S(-2)5 +# Range 0-350 + -Vm 9.1107 14.4645 0.0649 -3.3770 2.70510 +# Extrapol supcrt92 +# Ref SH88 + +5 SO3-2 + 8 H+ = S5O6-2 + 2.5 O2 + 4 H2O + -llnl_gamma 4.0 + log_k -99.4206 +# deltafH -0 kcal/mol + -analytic 0.42074e3 0.25833 -0.43878e5 -0.18178e3 -0.68480e3 +# Range 0-350 + -Vm 8.8725 13.8806 0.2986 -3.3527 2.60760 +# Extrapol supcrt92 +# Ref SSW+97 + +H+ + HCO3- + HS- + NH3 = SCN- + 3 H2O + -llnl_gamma 3.5 + log_k 3.0070 +# deltafH -0 kcal/mol + -analytic 0.16539e3 0.49623e-1 -0.44624e4 -0.65544e2 -0.69680e2 +# Range 0-350 + -Vm 7.0244 9.3687 2.0708 -3.1662 1.10730 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +SO4-2 = SO3-2 + 0.5 O2 + -llnl_gamma 4.5 + log_k -46.6244 + -delta_H 267.985 kJ/mol +# deltafH -151.9 kcal/mol + -analytic -1.3771e1 6.5102e-4 -1.3330e4 4.7164 -2.0800e2 +# Range 0-350 + -Vm 2.4632 -1.7691 6.4494 -2.7058 3.321 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +Sm+3 + 0.5 H2O = Sm+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -47.9624 + -delta_H 326.911 kJ/mol +# deltafH -120.5 kcal/mol + -analytic -1.0217e1 7.7548e-3 -1.6285e4 5.4711 9.1931e4 +# Range 0-350 + -Vm -0.0353 -7.8592 8.8194 -2.454 1.1512 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +UO2+2 + H+ = U+3 + 0.75 O2 + 0.5 H2O + -llnl_gamma 5.0 + log_k -64.8028 + -delta_H 377.881 kJ/mol +# deltafH -489.1 kJ/mol + -analytic 2.5133e1 6.4088e-3 -2.2542e4 -8.1423 3.4793e5 +# Range 0-350 + -Vm -2.8438 -14.722 11.528 -2.1703 2.27520 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +2 H+ + UO2+2 = U+4 + H2O + 0.5 O2 + -llnl_gamma 5.5 + log_k -33.9491 + -delta_H 135.895 kJ/mol +# deltafH -591.2 kJ/mol + -analytic 4.4837e1 1.0129e-2 -1.1787e4 -1.9194e1 4.6436e5 +# Range 0-350 + -Vm -4.2836 -18.2319 12.8955 -2.0252 3.68350 # SSW+97 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +UO2+2 + 0.5 H2O = UO2+ + H+ + 0.25 O2 + -llnl_gamma 4.0 + log_k -20.0169 + -delta_H 133.759 kJ/mol +# deltafH -1025.13 kJ/mol + -analytic 8.0480 9.5845e-3 -6.5994e3 -3.5515 -1.0298e2 +# Range 0-350 + -Vm 3.3767 0.4614 5.5725 -2.7980 0.63880 # SSW+97 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +#--------------------------- +# 156 other aqueous species +#--------------------------- + +2 CH3COOH + Al+3 = Al(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -5.595 + -delta_H -46.8566 kJ/mol +# deltafH -372.08 kcal/mol + -analytic -4.2528e1 2.1431e-3 3.1658e2 1.1585e1 5.8604e5 +# Range 0-350 + -Vm 8.9971 14.1844 0.1805 -3.3653 1.39180 +# Extrapol supcrt92 +# Ref SK93, differ by 2.2 log K at 0C, 1 log K at 300C + +4 H2O + Al+3 = Al(OH)4- + 4 H+ + -llnl_gamma 4.0 + log_k -22.8833 + -delta_H 180.899 kJ/mol +# deltafH -222.079 kcal/mol + -analytic 1.0803e1 -3.4379e-3 -9.7391e3 0e0 0e0 +# Range 0-350 + -Vm 3.7221 3.9954 -1.5879 -2.9441 1.74180 +# Extrapol supcrt92 +# Ref SSW+97, 95pok/hel match + +H2O + Al+3 = Al(OH)+2 + H+ + -llnl_gamma 4.5 + log_k -4.9571 + -delta_H 49.798 kJ/mol +# deltafH -185.096 kcal/mol + -analytic -2.6224e-1 8.8816e-3 -1.8686e3 -4.3195e-1 -2.9158e1 +# Range 0-350 + -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # APP14, BH86 +# Extrapol supcrt92 +# Ref SSW+97, 95pok/hel match + +B(OH)3 = BO2- + H+ + H2O + -llnl_gamma 4.0 + log_k -9.2449 + -delta_H 16.3302 kJ/mol +# deltafH -184.6 kcal/mol + -analytic -1.0500e2 -3.3447e-2 1.4706e3 4.0724e1 2.2978e1 +# Range 0-350 + -Vm -2.2428 -6.2065 -6.3216 -2.5224 1.75950 +# Extrapol supcrt92 +# Ref SH88 + +HCO3- + H+ = CO2 + H2O + -CO2_llnl_gamma + log_k 6.3447 + -delta_H -9.7027 kJ/mol +# deltafH -98.9 kcal/mol + -analytic -1.0534e1 2.1746e-2 2.5216e3 7.9125e-1 3.9351e1 +# Range 0-350 + -Vm 6.2466 7.4711 2.8136 -3.0879 -0.1934 +# Extrapol supcrt92 +# Ref SSW01, SHS89 + +HCO3- = CO3-2 + H+ + -llnl_gamma 4.5 + log_k -10.3288 + -delta_H 14.6984 kJ/mol +# deltafH -161.385 kcal/mol + -analytic -6.9958e1 -3.3526e-2 -7.0846e1 2.8224e1 -1.0849 +# Range 0-350 + -Vm 2.8524 -3.9844 6.4142 -2.6143 3.39140 +# Extrapol supcrt92 +# Ref SH88 + +NH3 + HCO3- = CN- + 2 H2O + 0.5 O2 + -llnl_gamma 3.0 + log_k -56.0505 + -delta_H 344.151 kJ/mol +# deltafH 36 kcal/mol + -analytic -1.1174e1 3.8167e-3 -1.7063e4 4.5349e0 -2.6625e2 +# Range 0-350 + -Vm 5.4714 5.5813 3.5497 -3.0096 1.29000 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +HCO3- + H+ = HCOOH + 0.5 O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -39.0524 + -analytic -16.6 0.041 -10000 0 0 -1.205e-5 +# Range 0-350 + -Vm 6.3957 7.7713 2.8318 -3.1002 -0.33 +# Extrapol supcrt92 +# Ref Sho95 + +HCOOH = HCOO- + H+ + -llnl_gamma 3.5 # EQ3/6 data0.sup + log_k -3.752994 + -analytic -6.456 0.01694 0 0 0 -2.71e-5 +# Range 0-350 + -Vm 5.7842 4.7242 7.363 -2.9742 1.3003 +# Extrapol supcrt92 +# Ref Sho95 + +2 HCO3- + 2 H+ = CH3COOH + 2 O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -141.99219 + -analytic -6.037 0.0104 -42362 0 0 3.604e-5 +# Range 0-350 + -Vm 11.6198 5.218 2.5088 -2.9946 -0.15 +# Extrapol supcrt92 +# Ref Sho95 + +CH3COOH = CH3COO- + H+ + -llnl_gamma 4.5 + log_k -4.7572 +# deltafH -0 kcal/mol + -analytic -0.96597e2 -0.34535e-1 0.19753e4 0.38593e2 0.30850e2 +# Range 0-350 + -Vm 7.7525 8.6996 7.5825 -3.1385 1.31820 +# Extrapol supcrt92 +# Ref Sho95 + +2 NH3 + HCO3- + H+ = CO(NH2)2 + 2 H2O + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k 6.631821 + -analytic 15.98 -4.41e-2 0 0 0 4.25e-5 +# Range 0-350 + -Vm 7.7158 7.3031 10.9353 -3.0808 -0.3006 +# Extrapol supcrt92 +# Ref SM93 + +3 H+ + 3 HCO3- + H2O = C3H8 + 5 O2 + -llnl_gamma 3.0 # thermo.com.V8.R6+.tdat + log_k -363.088 + -analytic -8.04e2 1.877 0 0 0 -1.33e-3 +# Range 0-350 + -Vm 10.768 17.6785 -0.5878 -3.5097 -0.165 +# Extrapol supcrt92 +# Ref SH90 + +H+ + HCO3- + H2O = CH3OH + 1.5 O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -117.9046 + -analytic -262.5446137 6.159125942e-1 0 0 0 -4.375362728e-4 +# Range 0-350 + -Vm 6.9383 5.5146 11.4018 -3.0069 -0.14760 +# Extrapol supcrt92 +# Ref SH90 + +H2O + 2 HCO3- + 2 H+ = CH3CH2OH + 3 O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -224.1415 + -analytic -423.8 0.989 -10003 0 0 -6.93e-4 +# Range 0-350 + -Vm 9.2333 9.9581 12.1445 -3.1906 -0.2037 +# Extrapol supcrt92 +# Ref SH90 + +HCO3- + H+ = CH2O + O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -86.57248 + -analytic -17.3 0.0404 -24072 0 0 -6.57e-6 +# Range 0-350 + -Vm 5.3113 5.3139 3.3901 -2.9986 -0.3984 +# Extrapol supcrt92 +# Ref SS93 + +2 CH3COOH + Ca+2 = Ca(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.3814 + -delta_H -2.7196 kJ/mol +# deltafH -362.65 kcal/mol + -analytic -1.0320e1 4.0012e-3 -3.6281e3 2.4421 7.0175e5 +# Range 0-350 + -Vm 12.9911 23.9379 -3.6556 -3.7685 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Ca+2 + CH3COOH = CaCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.8263 + -delta_H 1.17152 kJ/mol +# deltafH -245.62 kcal/mol + -analytic -8.8826 3.1672e-3 -1.0764e3 2.0526 2.3599e5 +# Range 0-350 + -Vm 5.9002 6.6232 3.1505 -3.0527 0.36360 +# Extrapol supcrt92 +# Ref SK93 + +HCO3- + Ca+2 = CaCO3 + H+ + -llnl_gamma 3.0 + log_k -7.0017 + -delta_H 30.5767 kJ/mol +# deltafH -287.39 kcal/mol + -analytic 2.3045e2 5.5350e-2 -8.5056e3 -9.1096e1 -1.3279e2 +# Range 0-350 + -Vm -0.3907 -8.7325 9.1753 -2.4179 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +Cl- + Ca+2 = CaCl+ + -llnl_gamma 4.0 + log_k -0.6956 + -delta_H 2.02087 kJ/mol +# deltafH -169.25 kcal/mol + -analytic 8.1498e1 3.8387e-2 -1.3763e3 -3.5968e1 -2.1501e1 +# Range 0-350 + -Vm 2.7148 -1.1497 6.1949 -2.7314 0.48620 +# Extrapol supcrt92 +# Ref SSH97 differ by 0.3 log K at 0C, 1.2 log K at 300C + +2 Cl- + Ca+2 = CaCl2 + -llnl_gamma 3.0 + log_k -0.6436 + -delta_H -5.8325 kJ/mol +# deltafH -211.06 kcal/mol + -analytic 1.8178e2 7.6910e-2 -3.1088e3 -7.8760e1 -4.8563e1 +# Range 0-350 + -Vm 6.2187 7.4058 2.8322 -3.0851 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +SO4-2 + Ca+2 = CaSO4 + -llnl_gamma 3.0 + log_k 2.1111 + -delta_H 5.4392 kJ/mol +# deltafH -345.9 kcal/mol + -analytic 2.8618e2 8.4084e-2 -7.6880e3 -1.1449e2 -1.2005e2 +# Range 0-350 + -Vm 2.7910 -.9666 6.1300 -2.7390 -.0010 # phreeqc.dat, SSH97 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + Co+2 = Co(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.1468 + -delta_H -22.4262 kJ/mol +# deltafH -251.46 kcal/mol + -analytic -2.0661e1 2.9014e-3 -2.2146e3 5.1702 6.4968e5 +# Range 0-350 + -Vm 11.9141 21.312 -2.6321 -3.6599 3.49629 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Co+2 = Co(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -11.281 + -delta_H -48.2415 kJ/mol +# deltafH -373.73 kcal/mol + -analytic 6.3384e1 -4.0669e-3 -1.4715e4 -1.9518e1 2.1524e6 +# Range 0-350 + -Vm 20.3474 41.8989 -10.7127 -4.5110 1.47140 +# Extrapol supcrt92 +# Ref SK93 + +Co+2 + CH3COOH = CoCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.2985 + -delta_H -8.70272 kJ/mol +# deltafH -132.08 kcal/mol + -analytic -5.4858 1.9147e-3 -1.1292e3 9.0555e-1 2.8223e5 +# Range 0-350 + -Vm 5.0294 4.4992 3.9806 -2.9649 0.64720 +# Extrapol supcrt92 +# Ref SK93 + +Co+2 + Cl- = CoCl+ + -llnl_gamma 4.0 + log_k 0.1547 + -delta_H 1.71962 kJ/mol +# deltafH -53.422 kcal/mol + -analytic 1.5234e2 5.6958e-2 -3.3258e3 -6.3849e1 -5.1942e1 +# Range 0-350 + -Vm 1.8028 -3.3766 7.0702 -2.6394 0.71910 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 74nau/ryz match + +2 H+ + 2 CrO4-2 = Cr2O7-2 + H2O + -llnl_gamma 4.0 + log_k 14.5192 + -delta_H -13.8783 kJ/mol +# deltafH -356.2 kcal/mol + -analytic 1.3749e2 6.5773e-2 -7.9472e2 -5.6525e1 -1.2441e1 +# Range 0-350 + -Vm 12.4303 22.568 -3.1161 -3.7119 2.12160 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 CH3COOH + Cu+2 = Cu(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -5.8824 + -delta_H -25.899 kJ/mol +# deltafH -222.69 kcal/mol + -analytic -2.6689e1 1.8048e-3 -1.8244e3 7.7008 6.5408e5 +# Range 0-350 + -Vm 11.8801 21.2264 -2.5925 -3.6564 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +2 CH3COOH + Cu+ = Cu(CH3COO)2- + 2 H+ + -llnl_gamma 4.0 + log_k -9.2139 + -delta_H -19.5476 kJ/mol +# deltafH -219.74 kcal/mol + -analytic -3.2712e2 -5.9087e-2 1.1386e4 1.2017e2 1.7777e2 +# Range 0-350 + -Vm 15.0715 29.0205 -5.6592 -3.9786 1.06910 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Cu+2 = Cu(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -9.3788 + -delta_H -53.2205 kJ/mol +# deltafH -345.32 kcal/mol + -analytic 3.9475e1 -6.2867e-3 -1.3233e4 -1.0643e1 2.1121e6 +# Range 0-350 + -Vm 20.2654 41.7019 -10.6422 -4.5029 1.3408 +# Extrapol supcrt92 +# Ref SK93 + +Cu+ + CH3COOH = CuCH3COO + H+ + -llnl_gamma 3.0 + log_k -4.4274 + -delta_H -4.19237 kJ/mol +# deltafH -99.97 kcal/mol + -analytic 6.3784 -4.5464e-4 -1.9995e3 -2.8359 2.7224e5 +# Range 0-350 + -Vm 7.3009 10.0483 1.7946 -3.1943 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Cu+2 + CH3COOH = CuCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -2.5252 + -delta_H -11.3805 kJ/mol +# deltafH -103.12 kcal/mol + -analytic -1.4930e1 5.1278e-4 -3.4874e2 4.3605 2.3504e5 +# Range 0-350 + -Vm 4.9722 4.362 4.029 -2.9592 0.56810 +# Extrapol supcrt92 +# Ref SK93 + +2 CH3COOH + Eu+3 = Eu(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -4.6912 + -delta_H -28.3257 kJ/mol +# deltafH -383.67 kcal/mol + -analytic -2.7589e1 1.5772e-3 -1.1008e3 7.9899 5.6652e5 +# Range 0-350 + -Vm 9.3029 14.9307 -0.1123 -3.3961 0.7384 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Eu+3 = Eu(CH3COO)3 + 3 H+ + -llnl_gamma 3.0 + log_k -7.9824 + -delta_H -47.3629 kJ/mol +# deltafH -504.32 kcal/mol + -analytic -3.7470e1 1.9276e-3 -1.0318e3 9.7078 7.4558e5 +# Range 0-350 + -Vm 16.6413 32.8512 -7.1605 -4.137 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Eu+3 + CH3COOH = EuCH3COO+2 + H+ + -llnl_gamma 4.5 + log_k -1.9571 + -delta_H -14.5603 kJ/mol +# deltafH -264.28 kcal/mol + -analytic -1.5090e1 1.0352e-3 -6.4435e2 4.6225 3.1649e5 +# Range 0-350 + -Vm 2.75 -1.0666 6.169 -2.7348 1.5269 +# Extrapol supcrt92 +# Ref SK93 + +HCO3- + Eu+3 = EuCO3+ + H+ + -llnl_gamma 4.0 + log_k -2.4057 + -delta_H 90.7844 kJ/mol +# deltafH -287.9 kcal/mol # OBIGT: -311.27 kcal/mol HSS95 + -analytic 2.3548e2 5.3819e-2 -6.9908e3 -9.3137e1 -1.0915e2 +# Range 0-350 + -Vm -0.9842 -10.1779 9.7343 -2.3581 1.2465 +# Extrapol supcrt92 +# Ref HSS95 + +Eu+2 + Cl- = EuCl+ + -llnl_gamma 4.0 + log_k 0.3819 + -delta_H 8.50607 kJ/mol +# deltafH -164 kcal/mol + -analytic 6.8695e1 3.7619e-2 -1.0809e3 -3.0665e1 -1.6887e1 +# Range 0-350 + -Vm 5.1742 4.8499 3.8487 -2.9794 0.2557 +# Extrapol supcrt92 +# Ref HSS95 + +Eu+3 + Cl- = EuCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 13.9453 kJ/mol +# deltafH -181.3 kcal/mol + -analytic 7.9275e1 3.7878e-2 -1.7895e3 -3.4041e1 -2.7947e1 +# Range 0-350 + -Vm -0.3777 -8.6968 9.1514 -2.4194 1.4671 +# Extrapol supcrt92 +# Ref HSS95 + +2 Cl- + Eu+3 = EuCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 18.6857 kJ/mol +# deltafH -220.1 kcal/mol # OBIGT: -204.6 kcal/mol HSS95 + -analytic 2.1758e2 8.0336e-2 -5.5499e3 -9.0087e1 -8.6665e1 +# Range 0-350 + -Vm 9.1152 14.474 0.0641 -3.3773 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +3 Cl- + Eu+3 = EuCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 11.2926 kJ/mol +# deltafH -261.8 kcal/mol + -analytic 4.2075e2 1.2890e-1 -1.1288e4 -1.7043e2 -1.7627e2 +# Range 0-350 + -Vm 6.2132 7.3881 2.8493 -3.0843 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +3 Cl- + Eu+2 = EuCl3- + -llnl_gamma 4.0 + log_k 2.0253 + -delta_H -3.76978 kJ/mol +# deltafH -246.8 kcal/mol + -analytic 1.1546e1 6.4683e-2 3.7299e3 -1.6672e1 5.8196e1 +# Range 0-350 + -Vm 13.946 26.2721 -4.579 -3.865 0.9527 +# Extrapol supcrt92 +# Ref HSS95 + +4 Cl- + Eu+3 = EuCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -9.90771 kJ/mol +# deltafH -306.8 kcal/mol + -analytic 4.8122e2 1.3081e-1 -1.2950e4 -1.9302e2 -2.0222e2 +# Range 0-350 + -Vm 10.9946 19.066 -1.7473 -3.5671 1.787 +# Extrapol supcrt92 +# Ref HSS95 + +4 Cl- + Eu+2 = EuCl4-2 + -llnl_gamma 4.0 + log_k 2.8470 + -delta_H -19.9493 kJ/mol +# deltafH -290.6 kcal/mol + -analytic -1.2842e2 5.0789e-2 9.8815e3 3.3565e1 1.5423e2 +# Range 0-350 + -Vm 19.473 39.7656 -9.8784 -4.4228 2.4755 +# Extrapol supcrt92 +# Ref HSS95 + +HPO4-2 + H+ + Eu+3 = EuH2PO4+2 + -llnl_gamma 4.5 + log_k 9.4484 + -delta_H -17.0916 kJ/mol +# deltafH -457.6 kcal/mol + -analytic 1.0873e2 6.3416e-2 2.7202e2 -4.8113e1 4.2122 +# Range 0-350 + -Vm 1.4946 -4.1236 7.3517 -2.6084 1.5372 +# Extrapol supcrt92 +# Ref HSS95 + +HCO3- + Eu+3 = EuHCO3+2 + -llnl_gamma 4.5 + log_k 1.6258 + -delta_H 8.77803 kJ/mol +# deltafH -307.5 kcal/mol + -analytic 3.9266e1 3.1608e-2 -9.8731e1 -1.8875e1 -1.5524 +# Range 0-350 + -Vm 0.4928 -6.572 8.3198 -2.5072 1.286 +# Extrapol supcrt92 +# Ref HSS95 + +NO3- + Eu+3 = EuNO3+2 + -llnl_gamma 4.5 + log_k 0.8745 + -delta_H -32.0955 kJ/mol +# deltafH -201.8 kcal/mol + -analytic 1.7398e1 2.5467e-2 2.2683e3 -1.2810e1 3.5389e1 +# Range 0-350 + -Vm 1.2198 -4.7951 7.6178 -2.5807 1.6556 +# Extrapol supcrt92 +# Ref HSS95 + +H2O + Eu+3 = EuO+ + 2 H+ + -llnl_gamma 4.0 + log_k -16.337 + -delta_H 110.947 kJ/mol +# deltafH -186.5 kcal/mol # OBIGT: -177.81 kcal/mol HSS95 + -analytic 1.8876e2 3.0194e-2 -1.3836e4 -6.7770e1 -2.1595e2 +# Range 0-350 + -Vm 2.7458 -1.0743 6.1663 -2.7345 0.4322 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Eu+3 = EuO2- + 4 H+ + -llnl_gamma 4.0 + log_k -34.5066 + -delta_H 281.307 kJ/mol +# deltafH -214.1 kcal/mol # OBIGT: -219.06 kcal/mol HSS95 + -analytic 7.5244e1 3.7089e-4 -1.3587e4 -2.3859e1 -4.6713e5 +# Range 0-350 + -Vm 4.8468 4.0541 4.1548 -2.9465 1.1424 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Eu+3 = EuO2H + 3 H+ + -llnl_gamma 3.0 + log_k -25.4173 + -delta_H 222.313 kJ/mol +# deltafH -228.2 kcal/mol + -analytic 3.6754e2 5.3868e-2 -2.4034e4 -1.3272e2 -3.7514e2 +# Range 0-350 + -Vm 4.8064 3.954 4.1968 -2.9424 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +H2O + Eu+3 = EuOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.9075 + -delta_H 78.0065 kJ/mol +# deltafH -194.373 kcal/mol + -analytic 6.7691e1 1.2066e-2 -6.1871e3 -2.3617e1 -9.6563e1 +# Range 0-350 + -Vm 2.6569 -1.2969 6.2659 -2.7253 1.1815 +# Extrapol supcrt92 +# Ref HSS95 + +SO4-2 + Eu+3 = EuSO4+ + -llnl_gamma 4.0 + log_k 3.6430 + -delta_H 62.3416 kJ/mol +# deltafH -347.2 kcal/mol # OBIGT: -357.2 kcal/mol HSS95 + -analytic 3.0587e2 8.6208e-2 -9.0387e3 -1.2026e2 -1.4113e2 +# Range 0-350 + -Vm 1.4399 -4.2627 7.4184 -2.6027 0.779 +# Extrapol supcrt92 +# Ref HSS95 + +2 CH3COOH + Fe+2 = Fe(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.0295 + -delta_H -20.2924 kJ/mol +# deltafH -259.1 kcal/mol + -analytic -2.9862e1 1.3901e-3 -1.6908e3 8.6283 6.0125e5 +# Range 0-350 + -Vm 12.1698 21.937 -2.8791 -3.6858 -0.038 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +Fe+2 + CH3COOH = FeCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.4671 + -delta_H -3.80744 kJ/mol +# deltafH -139.06 kcal/mol + -analytic -1.3781e1 9.6253e-4 -7.5310e2 4.0135 2.3416e5 +# Range 0-350 + -Vm 5.2246 4.9785 3.7863 -2.9848 0.57560 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +Fe+2 + Cl- = FeCl+ + -llnl_gamma 4.0 + log_k -0.1605 + -delta_H 3.02503 kJ/mol +# deltafH -61.26 kcal/mol + -analytic 8.2435e1 3.7755e-2 -1.4765e3 -3.5918e1 -2.3064e1 +# Range 0-350 + -Vm 2.1468 -2.5367 6.7401 -2.6741 0.7003 +# Extrapol supcrt92 +# Ref SSH97 + +Fe+3 + Cl- = FeCl+2 + -llnl_gamma 4.5 + log_k -0.8108 + -delta_H 36.6421 kJ/mol +# deltafH -180.018 kJ/mol + -analytic 1.6186e2 5.9436e-2 -5.1913e3 -6.5852e1 -8.1053e1 +# Range 0-350 + -Vm -0.7164 -9.5277 9.4878 -2.3851 0.17013 # SSH97 +# Extrapol supcrt92, 64cri/cob +# Ref SSH97, WEP+82 differ by 2.7 log K at 0C, 1.2 log K at 300C + +2 Cl- + Fe+2 = FeCl2 + -llnl_gamma 3.0 + log_k -2.4541 + -delta_H 6.46846 kJ/mol +# deltafH -100.37 kcal/mol + -analytic 1.9171e2 7.8070e-2 -4.1048e3 -8.2292e1 -6.4108e1 +# Range 0-350 + -Vm 5.5057 5.665 3.5164 -3.0131 -0.038 +# Extrapol supcrt92 +# Ref SSH97 differ by 7.2 log K at 0C, 3.2 log K at 300C !! flag + +H2O + Fe+2 = FeOH+ + H+ + -llnl_gamma 4.0 + log_k -9.5 + -analytic 1.706e-1 0 -2.883e3 +# Range 0-350 + -Vm -0.2561 -8.4039 9.0457 -2.4315 0.7003 +# Extrapol supcrt92 +# Ref SSW+97, Marion+03,08 match + +H2O + Fe+3 = FeOH+2 + H+ + -llnl_gamma 4.5 + log_k -2.19 +# deltafH -0 kcal/mol + -analytic 5.300 0 -2.272e3 +# Range 0-350 + -Vm -1.1562 -10.6009 9.9077 -2.3407 1.43820 +# Extrapol supcrt92 +# Ref SSW+97, Marion+08 match + +2 CH3COOH + Gd+3 = Gd(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -4.9625 + -delta_H -22.3426 kJ/mol +# deltafH -401.74 kcal/mol + -analytic -4.3124e1 1.2995e-4 -4.3494e2 1.3677e1 5.1224e5 +# Range 0-350 + -Vm 9.4165 15.2134 -0.2342 -3.4078 0.6223 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Gd+3 = Gd(CH3COO)3 + 3 H+ + -llnl_gamma 3.0 + log_k -8.3489 + -delta_H -37.9907 kJ/mol +# deltafH -521.58 kcal/mol + -analytic -8.8296e1 -5.0939e-3 1.2268e3 2.8513e1 6.0745e5 +# Range 0-350 + -Vm 16.8116 33.2662 -7.3215 -4.1541 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Gd+3 + CH3COOH = GdCH3COO+2 + H+ + -llnl_gamma 4.5 + log_k -2.1037 + -delta_H -11.7152 kJ/mol +# deltafH -283.1 kcal/mol + -analytic -1.4118e1 1.6660e-3 -7.5206e2 4.2614 3.1187e5 +# Range 0-350 + -Vm 2.8605 -0.7945 6.0567 -2.7461 1.4477 +# Extrapol supcrt92 +# Ref SK93 + +HCO3- + Gd+3 = GdCO3+ + H+ + -llnl_gamma 4.0 + log_k -2.479 + -delta_H 89.9476 kJ/mol +# deltafH -307.6 kcal/mol # OBIGT: -330.22 kcal/mol HSS95 + -analytic 2.3628e2 5.4100e-2 -7.0746e3 -9.3413e1 -1.1046e2 +# Range 0-350 + -Vm -0.953 -10.1036 9.7095 -2.3612 1.1729 +# Extrapol supcrt92 +# Ref HSS95 + +Gd+3 + Cl- = GdCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 14.7821 kJ/mol +# deltafH -200.6 kcal/mol + -analytic 8.0750e1 3.8524e-2 -1.8591e3 -3.4621e1 -2.9034e1 +# Range 0-350 + -Vm -0.263 -8.417 9.0425 -2.4309 1.4006 +# Extrapol supcrt92 +# Ref HSS95 + +2 Cl- + Gd+3 = GdCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 21.1961 kJ/mol +# deltafH -239 kcal/mol + -analytic 2.1754e2 8.0996e-2 -5.6121e3 -9.0067e1 -8.7635e1 +# Range 0-350 + -Vm 2.8492 -0.8272 6.0803 -2.7447 0.6305 +# Extrapol supcrt92 +# Ref HSS95 + +3 Cl- + Gd+3 = GdCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 15.895 kJ/mol +# deltafH -280.2 kcal/mol + -analytic 4.1398e2 1.2829e-1 -1.1230e4 -1.6770e2 -1.7535e2 +# Range 0-350 + -Vm 6.3836 7.8028 2.6888 -3.1015 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +4 Cl- + Gd+3 = GdCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -1.53971 kJ/mol +# deltafH -324.3 kcal/mol + -analytic 4.7684e2 1.3157e-1 -1.3068e4 -1.9118e2 -2.0405e2 +# Range 0-350 + -Vm 11.1317 19.3995 -1.8761 -3.5809 1.631 +# Extrapol supcrt92 +# Ref HSS95 + +HPO4-2 + H+ + Gd+3 = GdH2PO4+2 + -llnl_gamma 4.5 + log_k 9.4484 + -delta_H -14.9996 kJ/mol +# deltafH -476.6 kcal/mol + -analytic 1.1058e2 6.4124e-2 1.3451e2 -4.8758e1 2.0660 +# Range 0-350 + -Vm 1.6048 -3.8632 7.2686 -2.6192 1.4574 +# Extrapol supcrt92 +# Ref HSS95 + +HCO3- + Gd+3 = GdHCO3+2 + -llnl_gamma 4.5 + log_k 1.6991 + -delta_H 10.0332 kJ/mol +# deltafH -326.7 kcal/mol + -analytic 4.1973e1 3.2521e-2 -2.3475e2 -1.9864e1 -3.6757 +# Range 0-350 + -Vm 0.6026 -6.3043 8.2153 -2.5183 1.2048 +# Extrapol supcrt92 +# Ref HSS95 + +NO3- + Gd+3 = GdNO3+2 + -llnl_gamma 4.5 + log_k 0.4347 + -delta_H -25.8195 kJ/mol +# deltafH -219.8 kcal/mol + -analytic 2.0253e1 2.6372e-2 1.8785e3 -1.3723e1 2.9306e1 +# Range 0-350 + -Vm 1.3205 -4.5535 7.5323 -2.5907 1.5475 +# Extrapol supcrt92 +# Ref HSS95 + +H2O + Gd+3 = GdO+ + 2 H+ + -llnl_gamma 4.0 + log_k -16.337 + -delta_H 113.039 kJ/mol +# deltafH -205.5 kcal/mol # OBIGT: -196.63 kcal/mol HSS95 + -analytic 2.0599e2 3.2521e-2 -1.4547e4 -7.4048e1 -2.2705e2 +# Range 0-350 + -Vm 2.8425 -0.8409 6.0801 -2.7441 0.3539 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Gd+3 = GdO2- + 4 H+ + -llnl_gamma 4.0 + log_k -34.4333 + -delta_H 283.817 kJ/mol +# deltafH -233 kcal/mol # OBIGT: -237.73 kcal/mol HSS95 + -analytic 1.2067e2 6.6276e-3 -1.5531e4 -4.0448e1 -4.3587e5 +# Range 0-350 + -Vm 5.0344 4.5111 3.9769 -2.9654 1.0495 -1 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Gd+3 = GdO2H + 3 H+ + -llnl_gamma 3.0 + log_k -25.2707 + -delta_H 224.405 kJ/mol +# deltafH -247.2 kcal/mol + -analytic 3.6324e2 4.7938e-2 -2.4275e4 -1.2988e2 -3.7889e2 +# Range 0-350 + -Vm 5.0117 4.4582 3.9917 -2.9632 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +H2O + Gd+3 = GdOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.9075 + -delta_H 79.9855 kJ/mol +# deltafH -213.4 kcal/mol # OBIGT: 212.9 kcal/mol HSS95 + -analytic 8.3265e1 1.4153e-2 -6.8229e3 -2.9301e1 -1.0649e2 +# Range 0-350 + -Vm 2.7389 -1.0936 6.1786 -2.7337 1.1 +# Extrapol supcrt92 +# Ref HSS95 + +SO4-2 + Gd+3 = GdSO4+ + -llnl_gamma 4.0 + log_k -3.687 + -delta_H 20.0832 kJ/mol +# deltafH -376.8 kcal/mol + -analytic 3.0783e2 8.6798e-2 -1.1246e4 -1.2109e2 -1.7557e2 + #analytic 3.18e2 7.5e-2 -1.12e4 -1.21e2 -1.76e2 +# Range 0-350 + -Vm 1.4776 -4.1705 7.3822 -2.6065 0.7287 +# Extrapol supcrt92 +# Ref HSS95 differ by 7 log K at 0C, 3.7 log K at 300C !! flag + +2 HPO4-2 + 2 H+ = H2P2O7-2 + H2O + -llnl_gamma 4.0 + log_k 12.0709 + -delta_H 19.7192 kJ/mol +# deltafH -544.6 kcal/mol + -analytic 1.4825e2 6.7021e-2 -2.8329e3 -5.9251e1 -4.4248e1 +# Range 0-350 + -Vm 9.0963 14.4299 0.076 -3.3754 2.62180 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +HPO4-2 + H+ = H2PO4- + -llnl_gamma 4.0 + log_k 7.2054 + -delta_H -4.20492 kJ/mol +# deltafH -309.82 kcal/mol + -analytic 8.2149e1 3.4077e-2 -1.0431e3 -3.2970e1 -1.6301e1 +# Range 0-350 + -Vm 6.4875 8.0594 2.5823 -3.1122 1.3003 +# Extrapol supcrt92 +# Ref SH88 + +3 H+ + 2 HPO4-2 = H3P2O7- + H2O + -llnl_gamma 4.0 + log_k 14.4165 + -delta_H 21.8112 kJ/mol +# deltafH -544.1 kcal/mol + -analytic 2.3157e2 1.0161e-1 -4.3723e3 -9.4050e1 -6.8295e1 +# Range 0-350 + -Vm 9.1292 14.5122 0.0398 -3.3788 0.8568 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 H+ + HPO4-2 = H3PO4 + -llnl_gamma 3.0 + log_k 9.3751 + -delta_H 3.74468 kJ/mol +# deltafH -307.92 kcal/mol + -analytic 1.8380e2 6.7320e-2 -3.7792e3 -7.3463e1 -5.9025e1 +# Range 0-350 + -Vm 8.2727 12.4182 0.8691 -3.2924 -0.22 +# Extrapol supcrt92 +# Ref SHS89 + +4 H+ + 2 HPO4-2 = H4P2O7 + H2O + -llnl_gamma 3.0 + log_k 15.9263 + -delta_H 29.7226 kJ/mol +# deltafH -2268.6 kJ/mol + -analytic 6.9026e2 2.4309e-1 -1.6165e4 -2.7989e2 -2.7475e2 +# Range 0-350 + -Vm 9.2975 14.9199 -0.113 -3.3957 -0.62920 +# Extrapol supcrt92, 69hel +# Ref SSW+97, WEP+82 + +3 H2O + Al+3 = Al(OH)3 + 3 H+ + -llnl_gamma 3.0 + log_k -16.4329 + -delta_H 144.704 kJ/mol +# deltafH -230.73 kcal/mol + -analytic 4.2012e1 1.9980e-2 -7.7847e3 -1.5470e1 -1.2149e2 +# Range 0-350 + -Vm 3.5338 0.8485 5.4132 -2.8140 -0.03 +# Extrapol supcrt92 +# Ref SSW+97, 95pok/hel + +H+ + CN- = HCN + -llnl_gamma 3.0 + log_k 9.2359 + -delta_H -43.5136 kJ/mol +# deltafH 25.6 kcal/mol + -analytic 1.0536e1 2.3105e-2 3.3038e3 -7.7786 5.1550e1 +# Range 0-350 + -Vm 8.0083 11.7705 1.1286 -3.2655 -0.1113 +# Extrapol supcrt92 +# Ref SM93 + +H+ + Cl- = HCl + -llnl_gamma 3.0 + log_k -0.67 +# deltafH -0 kcal/mol + -analytic 4.1893e2 1.1103e-1 -1.1784e4 -1.6697e2 -1.8400e2 +# Range 0-350 + -Vm 1.2547 -4.7177 7.6043 -2.5840 -0.7 +# Extrapol supcrt92, ? +# Ref MS97, 87rua/sew match + +H+ + CrO4-2 = HCrO4- + -llnl_gamma 4.0 + log_k 6.4944 + -delta_H 2.9288 kJ/mol +# deltafH -209.9 kcal/mol + -analytic 4.4944e1 3.2740e-2 1.8400e2 -1.9722e1 2.8578 +# Range 0-350 + -Vm 8.2211 12.2925 0.9174 -3.2871 0.923 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +NO2- + H+ = HNO2 + -llnl_gamma 3.0 + log_k 3.2206 + -delta_H -14.782 kJ/mol +# deltafH -119.382 kJ/mol + -analytic 1.9653 -1.1603e-4 0 0 1.1569e5 +# Range 0-350 + -Vm 5.9151 6.659 3.1378 -3.0542 -0.1507 +# Extrapol supcrt92, 69hel +# Ref SSW+97, WEP+82 match + +NO3- + H+ = HNO3 + -llnl_gamma 3.0 + log_k -1.3025 + -delta_H 16.8155 kJ/mol +# deltafH -45.41 kcal/mol + -analytic 9.9744e1 3.4866e-2 -3.0975e3 -4.0830e1 -4.8363e1 +# Range 0-350 + -Vm 7.1623 9.7063 1.9367 -3.1802 -0.3066 +# Extrapol supcrt92 +# Ref SSW+97, SHS89 + +2 HPO4-2 + H+ = HP2O7-3 + H2O + -llnl_gamma 4.0 + log_k 5.4498 + -delta_H 23.3326 kJ/mol +# deltafH -2274.99 kJ/mol + -analytic 3.9159e2 1.5438e-1 -8.7071e3 -1.6283e2 -1.3598e2 +# Range 0-350 + -Vm 8.3302 12.5558 0.8208 -3.2980 4.647 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, WEP+82 differ by 0 log K at 0C, 4.7 log K at 300C + +SO3-2 + H+ = HSO3- + -llnl_gamma 4.0 + log_k 7.2054 + -delta_H 9.33032 kJ/mol +# deltafH -149.67 kcal/mol + -analytic 5.5899e1 3.3623e-2 -5.0120e2 -2.3040e1 -7.8373 +# Range 0-350 + -Vm 6.7014 8.5816 2.3771 -0.31338 1.1233 +# Extrapol supcrt92 +# Ref SH88 + +SO4-2 + H+ = HSO4- + -llnl_gamma 4.0 + log_k 1.9791 + -delta_H 20.5016 kJ/mol +# deltafH -212.5 kcal/mol + -analytic 4.9619e1 3.0368e-2 -1.1558e3 -2.1335e1 -1.8051e1 +# Range 0-350 + -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 # APP14 +# Extrapol supcrt92 +# Ref SH88 + +SiO2 + H2O = HSiO3- + H+ + -llnl_gamma 4.0 + log_k -9.9525 + -delta_H 25.991 kJ/mol +# deltafH -271.88 kcal/mol + -analytic 6.4211e1 -2.4872e-2 -1.2707e4 -1.4681e1 1.0853e6 +# Range 0-350 + -Vm 2.9735 -0.5158 5.9467 -2.7575 1.5511 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + K+ = K(CH3COO)2- + 2 H+ + -llnl_gamma 4.0 + log_k -10.2914 + -delta_H -1.79912 kJ/mol +# deltafH -292.9 kcal/mol + -analytic -2.3036e2 -4.6369e-2 7.0305e3 8.4997e1 1.0977e2 +# Range 0-350 + -Vm 17.8481 35.7984 -8.3193 -4.2588 0.7097 +# Extrapol supcrt92 +# Ref SK93 + +K+ + CH3COOH = KCH3COO + H+ + -llnl_gamma 3.0 + log_k -5.0211 + -delta_H 4.8116 kJ/mol +# deltafH -175.22 kcal/mol + -analytic -2.6676e-1 -3.2675e-3 -1.7143e3 -7.1907e-3 1.7726e5 +# Range 0-350 + -Vm 17.8481 35.7984 -8.3193 -4.2588 0.7097 +# Extrapol supcrt92 +# Ref SK93 + +K+ + Cl- = KCl + -llnl_gamma 3.0 + log_k -1.4946 + -delta_H 14.1963 kJ/mol +# deltafH -96.81 kcal/mol + -analytic 1.3650e2 3.8405e-2 -4.4014e3 -5.4421e1 -6.8721e1 +# Range 0-350 + -Vm 6.9932 9.297 2.0889 -3.1633 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +SO4-2 + K+ + H+ = KHSO4 + -llnl_gamma 3.0 + log_k 0.8136 + -delta_H 29.8319 kJ/mol +# deltafH -270.54 kcal/mol + -analytic 1.2620e2 5.7349e-2 -3.3670e3 -5.3003e1 -5.2576e1 +# Range 0-350 + -Vm 9.1226 14.4964 0.0453 -3.3782 -0.001 +# Extrapol supcrt92 +# Ref SSH97 + +SO4-2 + K+ = KSO4- + -llnl_gamma 4.0 + log_k 0.8796 + -delta_H 2.88696 kJ/mol +# deltafH -276.98 kcal/mol + -analytic 9.9073e1 3.7817e-2 -2.1628e3 -4.1297e1 -3.3779e1 +# Range 0-350 + -Vm 6.8 7.06 3.0 -2.07 1.1 0 0 0 0 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + Li+ = Li(CH3COO)2- + 2 H+ + -llnl_gamma 4.0 + log_k -9.2674 + -delta_H -24.7609 kJ/mol +# deltafH -304.67 kcal/mol + -analytic -3.3702e2 -6.0849e-2 1.1952e4 1.2359e2 1.8659e2 +# Range 0-350 + -Vm 16.3412 32.1211 -6.8785 -4.1068 1.2422 +# Extrapol supcrt92 +# Ref SK93 + +Li+ + CH3COOH = LiCH3COO + H+ + -llnl_gamma 3.0 + log_k -4.4589 + -delta_H -6.64419 kJ/mol +# deltafH -184.24 kcal/mol + -analytic -3.8391 -7.3938e-4 -1.0829e3 3.4134e-1 2.1318e5 +# Range 0-350 + -Vm 8.388 12.6976 0.7639 -3.3038 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Li+ + Cl- = LiCl + -llnl_gamma 3.0 + log_k -1.5115 + -delta_H 3.36812 kJ/mol +# deltafH -105.68 kcal/mol + -analytic 1.2484e2 4.1941e-2 -3.2439e3 -5.1708e1 -5.0655e1 +# Range 0-350 + -Vm 5.5837 5.8554 3.4416 -3.021 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + Mg+2 = Mg(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.473 + -delta_H -23.8195 kJ/mol +# deltafH -349.26 kcal/mol + -analytic -4.3954e1 -3.1842e-4 -1.2033e3 1.3556e1 6.3058e5 +# Range 0-350 + -Vm 12.3982 22.4898 -3.0853 -3.7086 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Mg+2 + CH3COOH = MgCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.4781 + -delta_H -8.42239 kJ/mol +# deltafH -229.48 kcal/mol + -analytic -2.3548e1 -1.6071e-3 -4.2228e2 7.7009 2.5981e5 +# Range 0-350 + -Vm 5.4981 5.6424 3.5341 -3.0122 0.7483 +# Extrapol supcrt92 +# Ref SK93 + +Mg+2 + Cl- = MgCl+ + -llnl_gamma 4.0 + log_k -0.1349 + -delta_H -0.58576 kJ/mol +# deltafH -151.44 kcal/mol + -analytic 4.3363e1 3.2858e-2 1.1878e2 -2.1688e1 1.8403 +# Range 0-350 + -Vm 2.223 -2.3505 6.6669 -2.6818 0.84490 +# Extrapol supcrt92 +# Ref SSH97 + +SO4-2 + Mg+2 = MgSO4 + -llnl_gamma 3.0 + log_k 2.4117 + -delta_H 19.6051 kJ/mol +# deltafH -1355.96 kJ/mol + -analytic 1.7994e2 6.4715e-2 -4.7314e3 -7.3123e1 -8.0408e1 +# Range 0-350 + -Vm 2.4 -0.97 6.1 -2.74 # APP14 +# Extrapol supcrt92, 69hel +# Ref MS97, 82mar/smi match + +2 CH3COOH + Mn+2 = Mn(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.4547 + -delta_H -11.4893 kJ/mol +# deltafH -287.67 kcal/mol + -analytic -9.0558e-1 5.9656e-3 -4.3531e3 -1.1063 8.0323e5 +# Range 0-350 + -Vm 13.1542 24.3405 -3.8236 -3.7851 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Mn+2 = Mn(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -11.8747 + -delta_H -30.3591 kJ/mol +# deltafH -408.28 kcal/mol + -analytic -3.8531 -9.9140e-3 -1.2065e4 5.1424 2.0175e6 +# Range 0-350 + -Vm 21.6217 45.0124 -11.9409 -4.6397 1.15360 +# Extrapol supcrt92 +# Ref SK93 + +Mn+2 + CH3COOH = MnCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.5404 + -delta_H -3.07942 kJ/mol +# deltafH -169.56 kcal/mol + -analytic -1.4061e1 1.8149e-3 -8.6438e2 4.0354 2.5831e5 +# Range 0-350 + -Vm 6.0776 7.057 2.9786 -3.0706 0.4555 +# Extrapol supcrt92 +# Ref SK93 + +Mn+2 + Cl- = MnCl+ + -llnl_gamma 4.0 + log_k 0.3013 + -delta_H 18.3134 kJ/mol +# deltafH -88.28 kcal/mol + -analytic 8.7072e1 4.0361e-2 -2.1786e3 -3.6966e1 -3.4022e1 +# Range 0-350 + -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +1.5 H2O + 1.25 O2 + Mn+2 = MnO4- + 3 H+ + -llnl_gamma 3.5 + log_k -20.2963 + -delta_H 123.112 kJ/mol +# deltafH -129.4 kcal/mol + -analytic 1.8544e1 -1.7618e-2 -6.7332e3 -3.3193 -2.4924e5 +# Range 0-350 + -Vm 7.8248 11.3277 1.2912 -3.2472 0.9248 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +SO4-2 + Mn+2 = MnSO4 + -llnl_gamma 3.0 + log_k 2.3529 + -delta_H 14.1168 kJ/mol +# deltafH -266.75 kcal/mol + -analytic 2.9448e2 8.5294e-2 -8.1366e3 -1.1729e2 -1.2705e2 +# Range 0-350 + -Vm -1.31 -1.83 62.3 -2.7 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + NH3 = NH4(CH3COO)2- + H+ + -llnl_gamma 4.0 + log_k -0.1928 + -delta_H -56.735 kJ/mol +# deltafH -265.2 kcal/mol + -analytic 3.7137e1 -1.2242e-2 -8.4764e3 -8.4308 1.3883e6 +# Range 0-350 + -Vm 19.3685 39.509 -9.7736 -4.4122 0.6495 +# Extrapol supcrt92 +# Ref SK93 + +NH3 + H+ = NH4+ + -llnl_gamma 2.5 + log_k 9.2410 + -delta_H -51.9234 kJ/mol +# deltafH -31.85 kcal/mol + -analytic -1.4527e1 -5.0518e-3 3.0447e3 6.0865 4.7515e1 +# Range 0-350 + -Vm 3.8763 2.3448 8.5605 -2.8759 0.1502 +# Extrapol supcrt92 +# Ref SH88 + +NH3 + CH3COOH = NH4CH3COO + -llnl_gamma 3.0 + log_k 4.6964 + -delta_H -48.911 kJ/mol +# deltafH -147.23 kcal/mol + -analytic 1.4104e1 -4.3664e-3 -1.0746e3 -3.6999 4.1428e5 +# Range 0-350 + -Vm 11.2849 19.7719 -2.0187 -3.5963 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +2 CH3COOH + Na+ = Na(CH3COO)2- + 2 H+ + -llnl_gamma 4.0 + log_k -9.9989 + -delta_H -11.5771 kJ/mol +# deltafH -292.4 kcal/mol + -analytic -2.9232e2 -5.5708e-2 9.6601e3 1.0772e2 1.5082e2 +# Range 0-350 + -Vm 16.2062 31.7884 -6.7416 -4.0930 0.9633 +# Extrapol supcrt92 +# Ref SK93 + +Na+ + CH3COOH = NaCH3COO + H+ + -llnl_gamma 3.0 + log_k -4.8606 + -delta_H -0.029288 kJ/mol +# deltafH -173.54 kcal/mol + -analytic 6.4833 -1.8739e-3 -2.0902e3 -2.6121 2.3990e5 +# Range 0-350 + -Vm 8.3514 12.6125 0.7884 -3.3003 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Na+ + Cl- = NaCl + -llnl_gamma 3.0 + log_k -0.777 + -delta_H 5.21326 kJ/mol +# deltafH -96.12 kcal/mol + -analytic 1.1398e2 3.6386e-2 -3.0847e3 -4.6571e1 -4.8167e1 +# Range 0-350 + -Vm 5.0364 4.5189 3.9669 -2.9658 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +SiO2 + Na+ + H2O = NaHSiO3 + H+ + -llnl_gamma 3.0 + log_k -8.304 + -delta_H 11.6524 kJ/mol +# deltafH -332.74 kcal/mol + -analytic 3.6045e1 -9.0411e-3 -6.6605e3 -1.0447e1 5.8415e5 +# Range 0-350 + -Vm 3.4928 0.75 5.4483 -2.8100 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +Na+ + H2O = NaOH + H+ + -llnl_gamma 3.0 + log_k -14.7948 + -delta_H 53.6514 kJ/mol +# deltafH -112.927 kcal/mol + -analytic 8.7326e1 2.3555e-2 -5.4770e3 -3.6678e1 -8.5489e1 +# Range 0-350 + -Vm 2.2338 -2.3287 6.6683 -2.6826 -0.03 +# Extrapol supcrt92 +# Ref SSW+97, 95pok/hel match + +2 CH3COOH + Ni+2 = Ni(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.1908 + -delta_H -25.8571 kJ/mol +# deltafH -251.28 kcal/mol + -analytic -2.9660e1 1.0643e-3 -1.0060e3 7.9358 5.2562e5 +# Range 0-350 + -Vm 11.1327 19.4031 -1.8801 -3.5810 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Ni+2 = Ni(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -11.3543 + -delta_H -53.6807 kJ/mol +# deltafH -374.03 kcal/mol + -analytic 5.0850e1 -8.2435e-3 -1.3049e4 -1.5410e1 1.9704e6 +# Range 0-350 + -Vm 19.5212 39.8827 -9.9226 -4.4277 0.1603 +# Extrapol supcrt92 +# Ref SK93 + +Ni+2 + CH3COOH = NiCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.3278 + -delta_H -10.2508 kJ/mol +# deltafH -131.45 kcal/mol + -analytic -3.3110 1.6895e-3 -1.0556e3 2.7168e-2 2.6350e5 +# Range 0-350 + -Vm 4.3556 2.8512 4.6343 -2.8968 0.7287 +# Extrapol supcrt92 +# Ref SK93 + +Ni+2 + Cl- = NiCl+ + -llnl_gamma 4.0 + log_k -0.9962 + -delta_H 5.99567 kJ/mol +# deltafH -51.4 kcal/mol + -analytic 9.5370e1 3.8521e-2 -2.1746e3 -4.0629e1 -3.3961e1 +# Range 0-350 + -Vm 1.1319 -5.0147 7.714 -2.5716 0.8111 +# Extrapol supcrt92 +# Ref SSH97 + +H2O = OH- + H+ + -llnl_gamma 3.5 + log_k -13.9951 + -delta_H 55.8146 kJ/mol +# deltafH -54.977 kcal/mol + -analytic -6.7506e1 -3.0619e-2 -1.9901e3 2.8004e1 -3.1033e1 +# Range 0-350 + -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 # APP14 +# Extrapol supcrt92 +# Ref SH88 + +2 HPO4-2 = P2O7-4 + H2O + -llnl_gamma 4.0 + log_k -3.7463 + -delta_H 27.2256 kJ/mol +# deltafH -2271.1 kJ/mol + -analytic 4.0885e2 1.3243e-1 -1.1373e4 -1.6727e2 -1.7758e2 +# Range 0-350 + -Vm 7.0687 9.4773 2.0273 -3.1707 6.9069 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, WEP+82 differ by 0.1 log K at 0C, 7 log K at 350C !! flag + +HPO4-2 = PO4-3 + H+ + -llnl_gamma 4.0 + log_k -12.3218 + -delta_H 14.7068 kJ/mol +# deltafH -305.3 kcal/mol + -analytic -7.6170e1 -3.3574e-2 1.3405e2 2.9658e1 2.1140 +# Range 0-350 + -Vm -0.5258 -9.0576 9.2927 -2.4045 5.61140 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 H+ + 2 SO3-2 = S2O5-2 + H2O + -llnl_gamma 4.0 + log_k 9.5934 +# deltafH -0 kcal/mol + -analytic 0.12262e3 0.62883e-1 -0.18005e4 -0.50798e2 -0.28132e2 +# Range 0-350 + -Vm 7.3618 10.1945 1.7414 -3.2003 2.8343 # SSW+97 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 H+ + SO3-2 = SO2 + H2O + -llnl_gamma 3.0 + log_k 9.0656 + -delta_H 26.7316 kJ/mol +# deltafH -77.194 kcal/mol + -analytic 9.4048e1 6.2127e-2 -1.1072e3 -4.0310e1 -1.7305e1 +# Range 0-350 + -Vm 6.9502 9.189 2.1383 -3.1589 -0.0559 +# Extrapol supcrt92 +# Ref SHS89 + +2 CH3COOH + Sc+3 = Sc(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -3.7237 + -delta_H -43.1789 kJ/mol +# deltafH -389.32 kcal/mol + -analytic -4.1862e1 -3.9443e-5 2.1444e2 1.2616e1 5.5442e5 +# Range 0-350 + -Vm 9.2794 14.8737 -0.0899 -3.3938 0.9706 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Sc+3 = Sc(CH3COO)3 + 3 H+ + -llnl_gamma 3.0 + log_k -6.6777 + -delta_H -70.0402 kJ/mol +# deltafH -511.84 kcal/mol + -analytic -5.2525e1 1.6181e-3 7.5022e2 1.3988e1 7.3540e5 +# Range 0-350 + -Vm 16.5277 32.5748 -7.0539 -4.1255 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Sc+3 + CH3COOH = ScCH3COO+2 + H+ + -llnl_gamma 4.5 + log_k -1.4294 + -delta_H -21.7568 kJ/mol +# deltafH -268.1 kcal/mol + -analytic -2.3400e1 1.3144e-4 1.1125e2 7.3527 3.0025e5 +# Range 0-350 + -Vm 2.7175 -1.1437 6.1937 -2.7316 1.7013 +# Extrapol supcrt92 +# Ref SK93 + +2 CH3COOH + Sm+3 = Sm(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -4.7132 + -delta_H -25.5224 kJ/mol +# deltafH -403.5 kcal/mol + -analytic -1.4192e1 2.1732e-3 -1.0267e3 2.9516 4.4389e5 +# Range 0-350 + -Vm 9.159 14.5839 0.0138 -3.3818 0.6644 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Sm+3 = Sm(CH3COO)3 + 3 H+ + -llnl_gamma 3.0 + log_k -7.8798 + -delta_H -43.5554 kJ/mol +# deltafH -523.91 kcal/mol + -analytic -2.0765e1 1.1047e-3 -5.1181e2 3.4797 5.0618e5 +# Range 0-350 + -Vm 16.5088 32.5307 -7.0412 -4.1237 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Sm+3 + CH3COOH = SmCH3COO+2 + H+ + -llnl_gamma 4.5 + log_k -1.9205 + -delta_H -13.598 kJ/mol +# deltafH -284.55 kcal/mol + -analytic -1.1734e1 1.0889e-3 -5.1061e2 3.3317 2.6395e5 +# Range 0-350 + -Vm 2.6264 -1.3667 6.2827 -2.7224 1.4769 +# Extrapol supcrt92 +# Ref SK93 + +Sm+3 + HCO3- = SmCO3+ + H+ + -llnl_gamma 4.0 + log_k -2.479 + -delta_H 89.1108 kJ/mol +# deltafH -308.8 kcal/mol # OBIGT: -331.34 kcal/mol HSS95 + -analytic 2.3486e2 5.3703e-2 -7.0193e3 -9.2863e1 -1.0960e2 +# Range 0-350 + -Vm -1.0455 -10.3293 9.798 -2.3519 1.1907 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + Cl- = SmCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 14.3637 kJ/mol +# deltafH -201.7 kcal/mol + -analytic 9.4972e1 3.9428e-2 -2.4198e3 -3.9718e1 -3.7787e1 +# Range 0-350 + -Vm -0.5006 -8.9988 9.2743 -2.4069 1.4192 +# Extrapol supcrt92 +# Ref HSS95 + +2 Cl- + Sm+3 = SmCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 19.9409 kJ/mol +# deltafH -240.3 kcal/mol + -analytic 2.5872e2 8.4154e-2 -7.2061e3 -1.0493e2 -1.1252e2 +# Range 0-350 + -Vm 2.5888 -1.4617 6.3276 -2.7185 0.6644 +# Extrapol supcrt92 +# Ref HSS95 + +3 Cl- + Sm+3 = SmCl3 + -llnl_gamma 3.0 + log_k -0.3936 + -delta_H 13.803 kJ/mol +# deltafH -281.7 kcal/mol + -analytic 4.9535e2 1.3520e-1 -1.4325e4 -1.9720e2 -2.2367e2 +# Range 0-350 + -Vm 6.0808 7.0673 2.9692 -3.0711 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +4 Cl- + Sm+3 = SmCl4- + -llnl_gamma 4.0 + log_k -0.818 + -delta_H -5.30531 kJ/mol +# deltafH -326.2 kcal/mol + -analytic 6.0562e2 1.4212e-1 -1.7982e4 -2.3782e2 -2.8077e2 +# Range 0-350 + -Vm 10.8148 18.6261 -1.5732 -3.5489 1.6917 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + HPO4-2 + H+ = SmH2PO4+2 + -llnl_gamma 4.5 + log_k 9.4484 + -delta_H -15.8364 kJ/mol +# deltafH -477.8 kcal/mol + -analytic 1.2451e2 6.4959e-2 -3.9576e2 -5.3772e1 -6.2124 +# Range 0-350 + -Vm 1.3708 -4.4295 7.4801 -2.5958 1.4867 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + HCO3- = SmHCO3+2 + -llnl_gamma 4.5 + log_k 1.7724 + -delta_H 9.19643 kJ/mol +# deltafH -327.9 kcal/mol + -analytic 5.5520e1 3.3265e-2 -7.3142e2 -2.4727e1 -1.1430e1 +# Range 0-350 + -Vm 0.3694 -6.8727 8.4365 -2.4948 1.2366 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + NO3- = SmNO3+2 + -llnl_gamma 4.5 + log_k 0.8012 + -delta_H -29.1667 kJ/mol +# deltafH -221.6 kcal/mol + -analytic 3.3782e1 2.7125e-2 1.5091e3 -1.8632e1 2.3537e1 +# Range 0-350 + -Vm 1.0908 -5.1124 7.7478 -2.5676 1.5897 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + H2O = SmO+ + 2 H+ + -llnl_gamma 4.0 + log_k -16.4837 + -delta_H 113.039 kJ/mol +# deltafH -206.5 kcal/mol # OBIGT: -197.63 kcal/mol HSS95 + -analytic 1.8554e2 3.0198e-2 -1.3791e4 -6.6588e1 -2.1526e2 +# Range 0-350 + -Vm 2.8115 -0.9157 6.1076 -2.741 0.3837 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Sm+3 = SmO2- + 4 H+ + -llnl_gamma 4.0 + log_k -35.0197 + -delta_H 285.909 kJ/mol +# deltafH -233.5 kcal/mol # OBIGT: -238.22 kcal/mol HSS95 + -analytic 1.3508e1 -8.3384e-3 -1.0325e4 -1.5506 -6.7392e5 +# Range 0-350 + -Vm 4.9642 4.3393 4.0456 -2.9583 1.0848 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Sm+3 = SmO2H + 3 H+ + -llnl_gamma 3.0 + log_k -25.9304 + -delta_H 226.497 kJ/mol +# deltafH -247.7 kcal/mol + -analytic 3.6882e2 5.3761e-2 -2.4317e4 -1.3305e2 -3.7956e2 +# Range 0-350 + -Vm 4.9296 4.2552 4.0768 -2.9548 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + H2O = SmOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.9808 + -delta_H 79.1487 kJ/mol +# deltafH -214.6 kcal/mol # OBIGT: -213.97 kcal/mol HSS95 + -analytic 6.3793e1 1.1977e-2 -6.0852e3 -2.2198e1 -9.4972e1 +# Range 0-350 + -Vm 2.7076 -1.1676 6.2027 -2.7306 1.1289 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + SO4-2 = SmSO4+ + -llnl_gamma 4.0 + log_k 3.6430 + -delta_H 20.0832 kJ/mol +# deltafH -377.8 kcal/mol + -analytic 3.0597e2 8.6258e-2 -9.0231e3 -1.2032e2 -1.4089e2 +# Range 0-350 + -Vm -1.3885 -4.3882 7.4678 -2.5975 0.7483 +# Extrapol supcrt92 +# Ref HSS95 + +UO2+2 + H2O = UO2OH+ + H+ + -llnl_gamma 4.0 + log_k -5.2073 + -delta_H 43.1813 kJ/mol +# deltafH -1261.66 kJ/mol + -analytic 3.4387e1 6.0811e-3 -3.3068e3 -1.2252e1 -5.1609e1 +# Range 0-350 + -Vm 4.764 3.8529 4.2318 -2.9382 0.4925 # SSB97 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +2 CH3COOH + Zn+2 = Zn(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -6.062 + -delta_H -11.0458 kJ/mol +# deltafH -271.5 kcal/mol + -analytic -2.2038e1 2.6133e-3 -2.7652e3 6.8501 6.7086e5 +# Range 0-350 + -Vm 11.7443 20.8978 -2.4707 -3.6429 -0.038 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +3 CH3COOH + Zn+2 = Zn(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -10.0715 + -delta_H 25.355 kJ/mol +# deltafH -378.9 kcal/mol + -analytic 3.5104e1 -6.1568e-3 -1.3379e4 -8.7697 2.0670e6 +# Range 0-350 + -Vm 20.0332 41.1373 -10.4257 -4.4796 1.2513 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +Zn+2 + CH3COOH = ZnCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.1519 + -delta_H -9.87424 kJ/mol +# deltafH -155.12 kcal/mol + -analytic -7.9367 2.8564e-3 -1.4514e3 2.5010 2.3343e5 +# Range 0-350 + -Vm 4.8484 4.06 4.1473 -2.9468 0.41 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +Zn+2 + Cl- = ZnCl+ + -llnl_gamma 4.0 + log_k 0.1986 + -delta_H 43.317 kJ/mol +# deltafH -66.24 kcal/mol + -analytic 1.1235e2 4.4461e-2 -4.1662e3 -4.5023e1 -6.5042e1 +# Range 0-350 + -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +2 Cl- + Zn+2 = ZnCl2 + -llnl_gamma 3.0 + log_k 0.2507 + -delta_H 31.1541 kJ/mol +# deltafH -109.08 kcal/mol + -analytic 1.7824e2 7.5733e-2 -4.6251e3 -7.4770e1 -7.2224e1 +# Range 0-350 + -Vm -10.1 4.57 241 -2.97 -1e-3 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +3 Cl- + Zn+2 = ZnCl3- + -llnl_gamma 4.0 + log_k -0.0198 + -delta_H 22.5894 kJ/mol +# deltafH -151.06 kcal/mol + -analytic 1.3889e2 7.4712e-2 -2.1527e3 -6.2200e1 -3.3633e1 +# Range 0-350 + -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +4 Cl- + Zn+2 = ZnCl4-2 + -llnl_gamma 4.0 + log_k 0.8605 + -delta_H 4.98733 kJ/mol +# deltafH -195.2 kcal/mol + -analytic 8.4294e1 7.0021e-2 3.9150e2 -4.2664e1 6.0834 +# Range 0-300 + -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97? + +Zn+2 + H2O = ZnOH+ + H+ + -llnl_gamma 4.0 + log_k -8.96 +# deltafH -0 kcal/mol + -analytic -7.8600e-1 -2.9499e-4 -2.8673e3 6.1892e-1 -4.2576e1 +# Range 25-300 + -Vm 1.1499 -4.9677 7.6896 -2.5735 0.326 +# Extrapol supcrt92, ? +# Ref SSW+97, 87bou/bar differ by 0.8 log K at 0C, 2.7 log K at 300C + +Zn+2 + SO4-2 = ZnSO4 + -llnl_gamma 3.0 + log_k 2.3062 + -delta_H 15.277 kJ/mol +# deltafH -1047.71 kJ/mol + -analytic 1.3640e2 5.1256e-2 -3.4422e3 -5.5695e1 -5.8501e1 +# Range 0-200 + -Vm 2.51 0 18.8 # APP14 +# Extrapol 69hel +# Ref WEP+82 + +#--------------------------- +# carbfix.dat additions and changes +#--------------------------- + +HS- + H+ = H2S + -llnl_gamma 3.0 + log_k 6.97791 # SS97 + -analytic -782.43945 -0.361261 20565.7315 328.67496 0 1.6722e-4 # SS97 + -Vm 7.81 2.96 -0.46 # phreeqc.dat + +2 H2O + Al+3 = Al(OH)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -10.5945 # llnl.dat + -analytic 4.4036e+001 2.0168e-002 -5.5455e+003 -1.6987e+001 -8.6545e+001 # llnl.dat + -Vm 2.1705 -2.4811 6.7241 -2.6763 0.95700 0 0 0 0 0 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Al+3 + SiO2 + 2 H2O = AlH3SiO4+2 + H+ + -llnl_gamma 4.5 + log_k -2.38 # P+96 + -analytic 5.241793953846094 0.005624769230769303 -2772.442855034987 0 0 0 # P+96 + -Vm 0.16 -7.23 8.61 -2.4800 0.88000 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +SO4-2 + Al+3 = AlSO4+ + -llnl_gamma 4.0 + log_k 3.17527 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -6034.286233487146 -2.009118445366823 225586.09598339273 2388.3098402377414 -8.473342720127227e6 0.000736431615071334 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 1.833 -3.3057 7.0494 -2.6423 2.4143 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +4 H2O + Na+ + Al+3 = NaAl(OH)4 + 4 H+ + -llnl_gamma 3.0 + log_k -22.9 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -319.6003434647659 -0.1452549158200939 2048.487394301387 134.79387929123214 -579779.0987586592 0.00006885771169878286 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 9.1267 14.3411 0.1121 -3.3719 0 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Mg+2 + CO3-2 = MgCO3 + -llnl_gamma 3.0 + log_k 3.01 # SBS14 + -analytic 5.5093 -0.00017143 -734.208 0 0 0 # SBS14 + -Vm -0.7355 -9.5745 9.5062 -2.3831 -0.038 # SSH97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Mg+2 + HCO3- = MgHCO3+ + -llnl_gamma 4.0 + log_k 1.10 # SBS14 + -analytic -8.8935 0.01694 1474.786 0 0 0 # SBS14 + -Vm 3.271 0.206 5.669 -2.7880 0.59900 # SK95 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Na+ + CO3-2 = NaCO3- + -llnl_gamma 4.0 + log_k 1.01 # SBS13 + -analytic 4.1659 0 -941.150 0 0 0 # SBS13 + -Vm 7.642732 2.993503 2.328077 -2.902751 1.507948 # DEW17 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Na+ + HCO3- = NaHCO3 + -llnl_gamma 3.0 + log_k -0.18 # SBS13 + -analytic 1.8528 0 -606.240 0 0 0 # SBS13 + -Vm 0.431 # APP14 + +HCO3- + Ca+2 = CaHCO3+ + -llnl_gamma 4.0 + log_k 1.0467 # llnl.dat + -analytic 5.5985e+001 3.4639e-002 -3.6972e+002 -2.5864e+001 -5.7859e+000 # llnl.dat + -Vm 3.706 1.267 5.252 -2.8310 0.30800 # SK95 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Na+ + SO4-2 = NaSO4- + -llnl_gamma 4.0 + log_k 0.702779 # MS97 + CHNOSZ/OBIGT/SUPCRTBL - D08 + -analytic -1515.4130255698833 -0.5496881710640973 53009.74446438346 607.5403646933713 -1.7958467164664706e6 0.00021478523226344507 # MS97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 1e-5 16.4 -0.0678 -1.05 4.14 0 6.86 0 0.0242 0.53 # APP14 + +Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -5.6502 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -311.3248470052558 -0.1252808696431922 9665.364708433648 127.49811415837463 -849396.8730633351 0.00005263379396466626 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm -3.7118 -16.8408 12.3595 -2.0827 0.7191 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ + -llnl_gamma 3.0 + log_k -12.0185 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -741.3725966104283 -0.26505708328056 26205.378230673232 296.5340355414264 -1.972081032472368e6 0.00010032479998977653 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 2.7401 -1.0905 6.1776 -2.7338 -0.03 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ + -llnl_gamma 4.0 + log_k -21.6225 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic 1533.5014901840032 0.45075510400897445 -69859.23735739749 -593.4694075764281 2.3641904800567343e6 -0.00014964010950998835 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 2.3837 -1.9602 6.5182 -2.6979 1.4662 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +2 H2O + Fe+2 = Fe(OH)2 + 2 H+ + -llnl_gamma 3.0 + log_k -20.4049 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -325.1339790725869 -0.1345716716871417 5315.653600095374 132.16984714439332 -459607.68923879805 0.000057906348553908315 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm -0.5029 -9.0053 9.2791 -2.4066 -0.03 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +3 H2O + Fe+2 = Fe(OH)3- + 3 H+ + -llnl_gamma 4.0 + log_k -29.208 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic 1906.044327275795 0.5662477247894362 -88119.68431429783 -741.1535184277503 3.7592690582787376e6 -0.0001898657106678743 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 0.6272 -6.244 8.1905 -2.5208 1.8564 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +H+ + ClO- = HClO + -llnl_gamma 3.0 + log_k 7.55236 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2041.6086043936152 -0.6683042462929405 80422.12116400951 805.7772200117705 -3.2667035060825506e6 0.00024280864184851264 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 5.5927 5.8751 3.4387 -3.0218 -0.1734 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +H+ + ClO2- = HClO2 + -llnl_gamma 3.0 + log_k 1.98189 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2249.8186120868168 -0.7355468012526403 86690.01133768198 887.6588357902062 -3.5397309172713878e6 0.00026672471518723433 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 7.6706 10.9455 1.4527 -3.2314 -0.3415 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +H+ + S2O3-- = HS2O3- + -llnl_gamma 4.0 + log_k 1.68836 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -1611.0948316547294 -0.5495686401519247 59194.43018784251 640.1240524484979 -2.166923306383505e6 0.00020844502892650532 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 6.1964 7.351 2.8549 -3.0828 1.1676 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +K+ + H2O = KOH + H+ + -llnl_gamma 3.0 + log_k -14.4386 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -477.55011247018905 -0.1442523288404146 18222.588641689916 183.69951482387626 -1.2139398662316576e6 0.0000461802984447927 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 3.7938 1.4839 5.1619 -2.8402 -0.03 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + + + +#--------------------------- +# 66 other aqueous species +#--------------------------- +H2O + Ba+2 + B(OH)3 = BaB(OH)4+ + H+ + -llnl_gamma 4.0 + log_k -7.8012 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaB(OH)4+ +# Enthalpy of formation: -0 kcal/mol + + HCO3- + Ba+2 = BaCO3 + H+ + -llnl_gamma 3.0 + log_k -7.6834 + -delta_H 31.5808 kJ/mol # Calculated enthalpy of reaction BaCO3 +# Enthalpy of formation: -285.85 kcal/mol + -analytic 2.1878e+002 5.2368e-002 -8.2472e+003 -8.6644e+001 -1.2875e+002 +# -Range: 0-300 + + Cl- + Ba+2 = BaCl+ + -llnl_gamma 4.0 + log_k -0.4977 + -delta_H 11.142 kJ/mol # Calculated enthalpy of reaction BaCl+ +# Enthalpy of formation: -165.77 kcal/mol + -analytic 1.1016e+002 4.2325e-002 -2.8039e+003 -4.6010e+001 -4.3785e+001 +# -Range: 0-300 + + F- + Ba+2 = BaF+ + -llnl_gamma 4.0 + log_k -0.1833 + -delta_H 8.95376 kJ/mol # Calculated enthalpy of reaction BaF+ +# Enthalpy of formation: -206.51 kcal/mol + -analytic 1.0349e+002 4.0336e-002 -2.5195e+003 -4.3334e+001 -3.9346e+001 +# -Range: 0-300 + + NO3- + Ba+2 = BaNO3+ + -llnl_gamma 4.0 + log_k +0.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaNO3+ +# Enthalpy of formation: -0 kcal/mol + + H2O + Ba+2 = BaOH+ + H+ + -llnl_gamma 4.0 + log_k -13.47 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaOH+ +# Enthalpy of formation: -0 kcal/mol + + +Ce+3 + 0.5 H2O = Ce+2 + H+ +0.25 O2 + -llnl_gamma 4.5 + log_k -83.6754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+2 +# Enthalpy of formation: -0 kcal/mol + +H+ + Ce+3 + 0.25 O2 = Ce+4 +0.5 H2O + -llnl_gamma 5.5 + log_k -7.9154 + -delta_H 0 # Not possible to ca + +2.0 HCO3- + Ce+3 = Ce(CO3)2- +2.0 H+ + -llnl_gamma 4.0 + log_k -8.1576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0 HPO4-2 + Ce+3 = Ce(HPO4)2- + -llnl_gamma 4.0 + log_k +8.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0 H2O + Ce+4 = Ce(OH)2+2 +2.0 H+ + -llnl_gamma 4.5 + log_k +2.0098 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)2+2 +# Enthalpy of formation: -0 kcal/mol + +2.0 HPO4-2 + Ce+3 = Ce(PO4)2-3 +2.0 H+ + -llnl_gamma 4.0 + log_k -6.1437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0 H2O + 2.0 Ce+4 = Ce2(OH)2+6 +2.0 H+ + -llnl_gamma 6.0 + log_k +3.0098 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(OH)2+6 +# Enthalpy of formation: -0 kcal/mol + +5.0 H2O + 3.0 Ce+3 = Ce3(OH)5+4 +5.0 H+ + -llnl_gamma 5.5 + log_k -33.4754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(OH)5+4 +# Enthalpy of formation: -0 kcal/mol + +HCO3- + Ce+3 = CeCO3+ + H+ + -llnl_gamma 4.0 + log_k -2.9284 + -delta_H 93.345 kJ/mol # Calculated enthalpy of reaction CeCO3+ +# Enthalpy of formation: -309.988 kcal/mol + -analytic 2.3292e+002 5.3153e-002 -7.1180e+003 -9.2061e+001 -1.1114e+002 +# -Range: 0-300 + +Cl- + Ce+3 = CeCl+2 + -llnl_gamma 4.5 + log_k +0.3086 + -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction CeCl+2 +# Enthalpy of formation: -203.8 kcal/mol + -analytic 8.3534e+001 3.8166e-002 -2.0058e+003 -3.5504e+001 -3.1324e+001 +# -Range: 0-300 + +2.0 Cl- + Ce+3 = CeCl2+ + -llnl_gamma 4.0 + log_k +0.0308 + -delta_H 20.7777 kJ/mol # Calculated enthalpy of reaction CeCl2+ +# Enthalpy of formation: -242.3 kcal/mol + -analytic 2.3011e+002 8.1428e-002 -6.1292e+003 -9.4468e+001 -9.5708e+001 +# -Range: 0-300 + +3.0 Cl- + Ce+3 = CeCl3 + -llnl_gamma 3.0 + log_k -0.3936 + -delta_H 15.4766 kJ/mol # Calculated enthalpy of reaction CeCl3 +# Enthalpy of formation: -283.5 kcal/mol + -analytic 4.4073e+002 1.2994e-001 -1.2308e+004 -1.7722e+002 -1.9218e+002 +# -Range: 0-300 + +4.0 Cl- + Ce+3 = CeCl4- + -llnl_gamma 4.0 + log_k -0.7447 + -delta_H -1.95811 kJ/mol # Calculated enthalpy of reaction CeCl4- +# Enthalpy of formation: -327.6 kcal/mol + -analytic 5.2230e+002 1.3490e-001 -1.4859e+004 -2.0747e+002 -2.3201e+002 +# -Range: 0-300 + +ClO4- + Ce+3 = CeClO4+2 + -llnl_gamma 4.5 + log_k +1.9102 + -delta_H -49.0197 kJ/mol # Calculated enthalpy of reaction CeClO4+2 +# Enthalpy of formation: -210.026 kcal/mol + -analytic -1.3609e+001 1.8115e-002 3.9869e+003 -1.3033e+000 6.2215e+001 +# -Range: 0-300 + +F- + Ce+3 = CeF+2 + -llnl_gamma 4.5 + log_k +4.2221 + -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction CeF+2 +# Enthalpy of formation: -242 kcal/mol + -analytic 1.0303e+002 4.1730e-002 -2.8424e+003 -4.1094e+001 -4.4383e+001 +# -Range: 0-300 + +2.0 F- + Ce+3 = CeF2+ + -llnl_gamma 4.0 + log_k +7.2714 + -delta_H 15.0624 kJ/mol # Calculated enthalpy of reaction CeF2+ +# Enthalpy of formation: -324.1 kcal/mol + -analytic 2.5063e+002 8.5224e-002 -6.2219e+003 -1.0017e+002 -9.7160e+001 +# -Range: 0-300 + +3.0 F- + Ce+3 = CeF3 + -llnl_gamma 3.0 + log_k +9.5144 + -delta_H -6.0668 kJ/mol # Calculated enthalpy of reaction CeF3 +# Enthalpy of formation: -409.3 kcal/mol + -analytic 4.6919e+002 1.3664e-001 -1.1745e+004 -1.8629e+002 -1.8340e+002 +# -Range: 0-300 + +4.0 F- + Ce+3 = CeF4- + -llnl_gamma 4.0 + log_k +11.3909 + -delta_H -45.6056 kJ/mol # Calculated enthalpy of reaction CeF4- +# Enthalpy of formation: -498.9 kcal/mol + -analytic 5.3522e+002 1.3856e-001 -1.2722e+004 -2.1112e+002 -1.9868e+002 +# -Range: 0-300 + +HPO4-2 + H+ + Ce+3 = CeH2PO4+2 + -llnl_gamma 4.5 + log_k +9.6684 + -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction CeH2PO4+2 +# Enthalpy of formation: -480.1 kcal/mol + -analytic 1.1338e+002 6.3771e-002 5.2908e+001 -4.9649e+001 7.9189e-001 +# -Range: 0-300 + +HCO3- + Ce+3 = CeHCO3+2 + -llnl_gamma 4.5 + log_k +1.9190 + -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction CeHCO3+2 +# Enthalpy of formation: -330.2 kcal/mol + -analytic 4.4441e+001 3.2077e-002 -3.0714e+002 -2.0622e+001 -4.8060e+000 +# -Range: 0-300 + +HPO4-2 + Ce+3 = CeHPO4+ + -llnl_gamma 4.0 + log_k +5.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction CeHPO4+ +# Enthalpy of formation: -0 kcal/mol + +NO3- + Ce+3 = CeNO3+2 + -llnl_gamma 4.5 + log_k +1.3143 + -delta_H -26.6563 kJ/mol # Calculated enthalpy of reaction CeNO3+2 +# Enthalpy of formation: -223.2 kcal/mol + -analytic 2.2772e+001 2.5931e-002 1.9950e+003 -1.4490e+001 3.1124e+001 +# -Range: 0-300 + +H2O + Ce+3 = CeO+ +2.0 H+ + -llnl_gamma 4.0 + log_k -16.4103 + -delta_H 112.202 kJ/mol # Calculated enthalpy of reaction CeO+ +# Enthalpy of formation: -208.9 kcal/mol + -analytic 1.9881e+002 3.1302e-002 -1.4331e+004 -7.1323e+001 -2.2368e+002 +# -Range: 0-300 + +2.0 H2O + Ce+3 = CeO2- +4.0 H+ + -llnl_gamma 4.0 + log_k -38.758 + -delta_H 308.503 kJ/mol # Calculated enthalpy of reaction CeO2- +# Enthalpy of formation: -230.3 kcal/mol + -analytic 1.0059e+002 3.4824e-003 -1.5873e+004 -3.3056e+001 -4.7656e+005 +# -Range: 0-300 + +2.0 H2O + Ce+3 = CeO2H +3.0 H+ + -llnl_gamma 3.0 + log_k -26.1503 + -delta_H 228.17 kJ/mol # Calculated enthalpy of reaction CeO2H +# Enthalpy of formation: -249.5 kcal/mol + -analytic 3.5650e+002 4.6708e-002 -2.4320e+004 -1.2731e+002 -3.7959e+002 +# -Range: 0-300 + +H2O + Ce+3 = CeOH+2 + H+ + -llnl_gamma 4.5 + log_k -8.4206 + -delta_H 73.2911 kJ/mol # Calculated enthalpy of reaction CeOH+2 +# Enthalpy of formation: -218.2 kcal/mol + -analytic 7.5809e+001 1.2863e-002 -6.7244e+003 -2.6473e+001 -1.0495e+002 +# -Range: 0-300 + +H2O + Ce+4 = CeOH+3 + H+ + -llnl_gamma 5.0 + log_k +3.2049 + -delta_H 0 # Not possible to calculate enthalpy of reaction CeOH+3 +# Enthalpy of formation: -0 kcal/mol + +HPO4-2 + Ce+3 = CePO4 + H+ + -llnl_gamma 3.0 + log_k -0.9718 + -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4 +# Enthalpy of formation: -0 kcal/mol + +SO4-2 + Ce+3 = CeSO4+ + -llnl_gamma 4.0 + log_k -3.687 + -delta_H 19.2464 kJ/mol # Calculated enthalpy of reaction CeSO4+ +# Enthalpy of formation: -380.2 kcal/mol + -analytic 3.0156e+002 8.5149e-002 -1.1025e+004 -1.1866e+002 -1.7213e+002 +# -Range: 0-300 + +2.0 H+ + Pb+2 + 0.5 O2 = Pb+4 + H2O + -llnl_gamma 5.5 + log_k -14.1802 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb+4 +# Enthalpy of formation: -0 kcal/mol + +2.0 HCO3- + Pb+2 = Pb(CO3)2-2 +2.0 H+ + -llnl_gamma 4.0 + log_k -11.2576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(CO3)2-2 +# Enthalpy of formation: -0 kcal/mol + +2.0 ClO3- + Pb+2 = Pb(ClO3)2 + -llnl_gamma 3.0 + log_k -0.5133 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(ClO3)2 +# Enthalpy of formation: -0 kcal/mol + +2.0 H2O + Pb+2 = Pb(OH)2 +2.0 H+ + -llnl_gamma 3.0 + log_k -17.0902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)2 +# Enthalpy of formation: -0 kcal/mol + +3.0 H2O + Pb+2 = Pb(OH)3- +3.0 H+ + -llnl_gamma 4.0 + log_k -28.0852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)3- +# Enthalpy of formation: -0 kcal/mol + +2.0 Pb+2 + H2O = Pb2OH+3 + H+ + -llnl_gamma 5.0 + log_k -6.3951 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2OH+3 +# Enthalpy of formation: -0 kcal/mol + +4.0 H2O + 3.0 Pb+2 = Pb3(OH)4+2 +4.0 H+ + -llnl_gamma 4.5 + log_k -23.8803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(OH)4+2 +# Enthalpy of formation: -0 kcal/mol + +4.0 Pb+2 + 4.0 H2O = Pb4(OH)4+4 +4.0 H+ + -llnl_gamma 5.5 + log_k -20.8803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4(OH)4+4 +# Enthalpy of formation: -0 kcal/mol + +8.0 H2O + 6.0 Pb+2 = Pb6(OH)8+4 +8.0 H+ + -llnl_gamma 5.5 + log_k -43.5606 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb6(OH)8+4 +# Enthalpy of formation: -0 kcal/mol + + + Pb+2 + HCO3- = PbCO3 + H+ + -llnl_gamma 3.0 + log_k -3.7488 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbCO3 +# Enthalpy of formation: -0 kcal/mol + + Pb+2 + Cl- = PbCl+ + -llnl_gamma 4.0 + log_k +1.4374 + -delta_H 4.53127 kJ/mol # Calculated enthalpy of reaction PbCl+ +# Enthalpy of formation: -38.63 kcal/mol + -analytic 1.1948e+002 4.3527e-002 -2.7666e+003 -4.9190e+001 -4.3206e+001 +# -Range: 0-300 + +2.0 Cl- + Pb+2 = PbCl2 + -llnl_gamma 3.0 + log_k +2.0026 + -delta_H 8.14206 kJ/mol # Calculated enthalpy of reaction PbCl2 +# Enthalpy of formation: -77.7 kcal/mol + -analytic 2.2537e+002 7.7574e-002 -5.5112e+003 -9.2131e+001 -8.6064e+001 +# -Range: 0-300 + +3.0 Cl- + Pb+2 = PbCl3- + -llnl_gamma 4.0 + log_k +1.6881 + -delta_H 7.86174 kJ/mol # Calculated enthalpy of reaction PbCl3- +# Enthalpy of formation: -117.7 kcal/mol + -analytic 2.5254e+002 8.9159e-002 -6.0116e+003 -1.0395e+002 -9.3880e+001 +# -Range: 0-300 + +4.0 Cl- + Pb+2 = PbCl4-2 + -llnl_gamma 4.0 + log_k +1.4909 + -delta_H -7.18811 kJ/mol # Calculated enthalpy of reaction PbCl4-2 +# Enthalpy of formation: -161.23 kcal/mol + -analytic 1.4048e+002 7.6332e-002 -1.1507e+003 -6.3786e+001 -1.7997e+001 +# -Range: 0-300 + + Pb+2 + ClO3- = PbClO3+ + -llnl_gamma 4.0 + log_k -0.2208 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbClO3+ +# Enthalpy of formation: -0 kcal/mol + + Pb+2 + F- = PbF+ + -llnl_gamma 4.0 + log_k +0.8284 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbF+ +# Enthalpy of formation: -0 kcal/mol + +2.0 F- + Pb+2 = PbF2 + -llnl_gamma 3.0 + log_k +1.6132 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbF2 +# Enthalpy of formation: -0 kcal/mol + + Pb+2 + HPO4-2 + H+ = PbH2PO4+ + -llnl_gamma 4.0 + log_k +1.5 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbH2PO4+ +# Enthalpy of formation: -0 kcal/mol + + Pb+2 + HPO4-2 = PbHPO4 + -llnl_gamma 3.0 + log_k +3.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4 +# Enthalpy of formation: -0 kcal/mol + + Pb+2 + NO3- = PbNO3+ + -llnl_gamma 4.0 + log_k +1.2271 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbNO3+ +# Enthalpy of formation: -0 kcal/mol + + Pb+2 + H2O = PbOH+ + H+ + -llnl_gamma 4.0 + log_k -7.6951 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbOH+ +# Enthalpy of formation: -0 kcal/mol + +2.0 HPO4-2 + Pb+2 = PbP2O7-2 + H2O + -llnl_gamma 4.0 + log_k +7.4136 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbP2O7-2 +# Enthalpy of formation: -0 kcal/mol + +1.0 Sr+2 + 1.0 HCO3- = SrCO3 +1.0 H+ + -llnl_gamma 3.0 + log_k -7.4635 + -delta_H 33.2544 kJ/mol # Calculated enthalpy of reaction SrCO3 +# Enthalpy of formation: -288.62 kcal/mol + -analytic 2.2303e+002 5.2582e-002 -8.4861e+003 -8.7975e+001 -1.3248e+002 +# -Range: 0-300 + +1.0 Sr+2 + 1.0 Cl- = SrCl+ + -llnl_gamma 4.0 + log_k -0.2485 + -delta_H 7.58559 kJ/mol # Calculated enthalpy of reaction SrCl+ +# Enthalpy of formation: -169.79 kcal/mol + -analytic 9.4568e+001 3.9042e-002 -2.1458e+003 -4.0105e+001 -3.3511e+001 +# -Range: 0-300 + +1.0 Sr+2 + 1.0 F- = SrF+ + -llnl_gamma 4.0 + log_k +0.1393 + -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction SrF+ +# Enthalpy of formation: -210.67 kcal/mol + -analytic 9.0295e+001 3.7609e-002 -1.9012e+003 -3.8379e+001 -2.9693e+001 +# -Range: 0-300 + +1.0 Sr+2 + 1.0 HPO4-2 + 1.0 H+ = SrH2PO4+ + -llnl_gamma 4.0 + log_k +0.7300 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrH2PO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0 Sr+2 + 1.0 HPO4-2 = SrHPO4 + -llnl_gamma 3.0 + log_k +2.0600 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrHPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0 Sr+2 + 1.0 NO3- = SrNO3+ + -llnl_gamma 4.0 + log_k +0.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrNO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0 Sr+2 + 1.0 H2O = SrOH+ +1.0 H+ + -llnl_gamma 4.0 + log_k -13.29 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrOH+ +# Enthalpy of formation: -0 kcal/mol + +2.0 HPO4-2 + 1.0 Sr+2 = SrP2O7-2 +1.0 H2O + -llnl_gamma 4.0 + log_k +1.6537 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrP2O7-2 +# Enthalpy of formation: -0 kcal/mol + +1.0 Sr+2 + 1.0 SO4-2 = SrSO4 + -llnl_gamma 3.0 + log_k +2.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrSO4 +# Enthalpy of formation: -0 kcal/mol + + + +PHASES + +#------------ +# 375 solids +#------------ + +[(6)(CB)(CB)S] + S + O2 = SO2 + log_k 63.04 + -analytic 137.16 -0.320465 0 0 0 0.000241 +# Range 0-350 + -Vm 16.5 +# Extrapol supcrt92 +# Ref R01, calculations and fit by N17 + +[(aro)-O-(aro)] + O = 0.5 O2 + log_k -20.610681 + -delta_H 30.240 kcal/mol + -analytic -46.6 0.111 0 0 0 -7.99e-5 +# Range 0-350 + -Vm -2.4 +# Extrapol supcrt92 +# Ref RH98 + +Afwillite + Ca3Si2O4(OH)6 + 6 H+ = 2 SiO2 + 3 Ca+2 + 6 H2O + log_k 60.0452 + -delta_H -316.059 kJ/mol +# deltafH -1143.31 kcal/mol + -analytic 1.8353e1 1.9014e-3 1.8478e4 -6.6311 -4.0227e5 +# Range 0-300 + -Vm 129.23 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Akermanite + Ca2MgSi2O7 + 6 H+ = Mg+2 + 2 Ca+2 + 2 SiO2 + 3 H2O + log_k 45.3190 + -delta_H -288.575 kJ/mol +# deltafH -926.497 kcal/mol + -analytic -4.8295e1 -8.5613e-3 2.0880e4 1.3798e1 -7.1975e5 +# Range 0-350 + -Vm 92.81 +# Extrapol supcrt92 +# Ref HDN+78 + +Al + Al + 3 H+ + 0.75 O2 = Al+3 + 1.5 H2O + log_k 149.9292 + -delta_H -958.059 kJ/mol +# deltafH 0 kJ/mol + -analytic -1.8752e2 -4.6187e-2 5.7127e4 6.6270e1 -3.8952e5 +# Range 0-300 + -Vm 9.99 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Al2(SO4)3 + Al2(SO4)3 = 2 Al+3 + 3 SO4-2 + log_k 19.0535 + -delta_H -364.566 kJ/mol +# deltafH -3441.04 kJ/mol + -analytic -6.1001e2 -2.4268e-1 2.9194e4 2.4383e2 4.5573e2 +# Range 0-300 + -Vm 126.25 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Alabandite + MnS + H+ = HS- + Mn+2 + log_k -0.3944 + -delta_H -23.3216 kJ/mol +# deltafH -51 kcal/mol + -analytic -1.5515e2 -4.8820e-2 4.9049e3 6.1765e1 7.6583e1 +# Range 0-350 + -Vm 21.46 +# Extrapol supcrt92 +# Ref HDN+78 + +Albite + NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 + log_k 2.7645 + -delta_H -51.8523 kJ/mol +# deltafH -939.68 kcal/mol + -analytic -1.1694e1 1.4429e-2 1.3784e4 -7.2866 -1.6136e6 +# Range 0-350 + -Vm 100.25 +# Extrapol supcrt92 +# Ref HDN+78 + +Albite_high + NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 + log_k 4.0832 + -delta_H -62.8562 kJ/mol +# deltafH -937.05 kcal/mol + -analytic -1.8957e1 1.3726e-2 1.4801e4 -4.9732 -1.6442e6 +# Range 0-350 + -Vm 100.25 +# Extrapol supcrt92 +# Ref HDN+78 + +Albite_low + NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 + log_k 2.7645 + -delta_H -51.8523 kJ/mol +# deltafH -939.68 kcal/mol + -analytic -1.2860e1 1.4481e-2 1.3913e4 -6.9417 -1.6256e6 +# Range 0-350 + -Vm 100.25 +# Extrapol supcrt92 +# Ref HDN+78 + +Alum-K + KAl(SO4)2:12H2O = Al+3 + K+ + 2 SO4-2 + 12 H2O + log_k -4.8818 + -delta_H 14.4139 kJ/mol +# deltafH -1447 kcal/mol + -analytic -8.8025e2 -2.5706e-1 2.2399e4 3.5434e2 3.4978e2 +# Range 0-300 + -Vm 269.54 # Marion+09 +# Extrapol Cp integration +# Ref 73bar/kna + +Alunite + KAl3(OH)6(SO4)2 + 6 H+ = K+ + 2 SO4-2 + 3 Al+3 + 6 H2O + log_k -0.3479 + -delta_H -231.856 kJ/mol +# deltafH -1235.6 kcal/mol + -analytic -6.8581e2 -2.2455e-1 2.6886e4 2.6758e2 4.1973e2 +# Range 0-350 + -Vm 205.40 # thermo.com.V8.R6+.tdat +# Extrapol supcrt92 +# Ref HDN+78 + +Amesite-14A + Mg4Al4Si2O10(OH)8 + 20 H+ = 2 SiO2 + 4 Al+3 + 4 Mg+2 + 14 H2O + log_k 75.4571 + -delta_H -797.098 kJ/mol +# deltafH -2145.67 kcal/mol + -analytic -5.4326e2 -1.4144e-1 5.4150e4 1.9361e2 8.4512e2 +# Range 0-300 + -Vm 205.4 +# Extrapol Cp integration +# Ref 78wol + +Andalusite + Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O + log_k 15.9445 + -delta_H -235.233 kJ/mol +# deltafH -615.866 kcal/mol + -analytic -7.1115e1 -3.2234e-2 1.2308e4 2.2357e1 1.9208e2 +# Range 0-350 + -Vm 51.53 +# Extrapol supcrt92 +# Ref HDN+78 differ by 1.6 log K at 0C, 0.5 log K at 350C + +Andradite + Ca3Fe2(SiO4)3 + 12 H+ = 2 Fe+3 + 3 Ca+2 + 3 SiO2 + 6 H2O + log_k 33.3352 + -delta_H -301.173 kJ/mol +# deltafH -1380.35 kcal/mol + -analytic 1.3884e1 -2.3886e-2 1.5314e4 -8.1606 -4.2193e5 +# Range 0-350 + -Vm 131.85 +# Extrapol supcrt92 +# Ref HDN+78 + +Anhydrite + CaSO4 = Ca+2 + SO4-2 + log_k -4.3064 + -delta_H -18.577 kJ/mol +# deltafH -342.76 kcal/mol + -analytic -2.0986e2 -7.8823e-2 5.0969e3 8.5642e1 7.9594e1 +# Range 0-350 + -Vm 45.94 # thermo.com.V8.R6+.tdat +# Extrapol supcrt92 +# Ref HDN+78 + +Annite + KFe3AlSi3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Fe+2 + 3 SiO2 + 6 H2O + log_k 29.4693 + -delta_H -259.964 kJ/mol +# deltafH -1232.19 kcal/mol + -analytic -4.0186e1 -1.4238e-2 1.8929e4 7.9859e0 -8.4343e5 +# Range 0-350 + -Vm 154.32 +# Extrapol supcrt92 +# Ref HDN+78 + +Anorthite + CaAl2(SiO4)2 + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 4 H2O + log_k 26.5780 + -delta_H -303.039 kJ/mol +# deltafH -1007.55 kcal/mol + -analytic 3.9717e-1 -1.8751e-2 1.4897e4 -6.3078 -2.3885e5 +# Range 0-350 + -Vm 100.79 +# Extrapol supcrt92 +# Ref HDN+78 + +Anthophyllite + Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 + 8 H2O + 8 SiO2 + log_k 66.7965 + -delta_H -483.486 kJ/mol +# deltafH -2888.75 kcal/mol + -analytic -1.2865e2 1.9705e-2 5.4853e4 1.9444e1 -3.8080e6 +# Range 0-350 + -Vm 264.4 +# Extrapol supcrt92 +# Ref HDN+78 + +Antigorite + Mg48Si34O85(OH)62 + 96 H+ = 34 SiO2 + 48 Mg+2 + 79 H2O + log_k 477.1943 + -delta_H -3364.43 kJ/mol +# deltafH -17070.9 kcal/mol + -analytic -8.1630e2 -6.7780e-2 2.5998e5 2.2029e2 -9.3275e6 +# Range 0-350 + -Vm 1749.13 +# Extrapol supcrt92 +# Ref HDN+78 + +Aragonite + CaCO3 + H+ = Ca+2 + HCO3- + log_k 1.9931 + -delta_H -25.8027 kJ/mol +# deltafH -288.531 kcal/mol + -analytic -1.4934e2 -4.8043e-2 4.9089e3 6.0284e1 7.6644e1 +# Range 0-325 + -Vm 34.15 # thermo.com.V8.R6+.tdat +# Extrapol supcrt92 +# Ref HDN+78 + +Arcanite + K2SO4 = SO4-2 + 2 K+ + log_k -1.8008 + -delta_H 23.836 kJ/mol +# deltafH -1437.78 kJ/mol + -analytic -1.6428e2 -6.7762e-2 1.9879e3 7.1116e1 3.1067e1 +# Range 0-300 + -Vm 65.50 # Marion+05 +# Extrapol Cp integration +# Ref RHF79 + +Artinite + Mg2CO3(OH)2:3H2O + 3 H+ = HCO3- + 2 Mg+2 + 5 H2O + log_k 19.6560 + -delta_H -130.432 kJ/mol +# deltafH -698.043 kcal/mol + -analytic -2.8614e2 -6.7344e-2 1.5230e4 1.1104e2 2.3773e2 +# Range 0-350 + -Vm 96.9 # 97.85 Webmineral.com +# Extrapol supcrt92 +# Ref HDN+78 + +Atacamite + Cu4Cl2(OH)6 + 6 H+ = 2 Cl- + 4 Cu+2 + 6 H2O + log_k 14.2836 + -delta_H -132.001 kJ/mol +# deltafH -1654.43 kJ/mol + -analytic -2.6623e2 -4.8121e-2 1.5315e4 9.8395e1 2.6016e2 +# Range 0-200 + -Vm 56.80 # Webmineral.com +# Extrapol Constant H approx +# Ref 87woo/gar + +Azurite + Cu3(CO3)2(OH)2 + 4 H+ = 2 H2O + 2 HCO3- + 3 Cu+2 + log_k 9.1607 + -delta_H -122.298 kJ/mol +# deltafH -390.1 kcal/mol + -analytic -4.4042e2 -1.1934e-1 1.8053e4 1.7158e2 2.8182e2 +# Range 0-350 + -Vm 91.01 +# Extrapol supcrt92 +# Ref HDN+78 + +B + B + 1.5 H2O + 0.75 O2 = B(OH)3 + log_k 109.5654 + -delta_H -636.677 kJ/mol +# deltafH 0 kJ/mol + -analytic 8.0471e1 1.2577e-3 2.9653e4 -2.8593e1 4.6268e2 +# Range 0-300 + -Vm 4.386 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +B2O3 + B2O3 + 3 H2O = 2 B(OH)3 + log_k 5.5464 + -delta_H -18.0548 kJ/mol +# deltafH -1273.5 kJ/mol + -analytic 9.0905e1 5.5365e-3 -2.6629e3 -3.1553e1 -4.1578e1 +# Range 0-300 + -Vm 28.30 # gfw/density +# Extrapol Cp integration +# Ref CWM89 + +Bassanite + CaSO4:0.5H2O = 0.5 H2O + Ca+2 + SO4-2 + log_k -3.6615 + -delta_H -18.711 kJ/mol +# deltafH -1576.89 kJ/mol + -analytic -2.2010e2 -8.0230e-2 5.5092e3 8.9651e1 8.6031e1 +# Range 0-300 + -Vm 52.31 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Bassetite + Fe(UO2)2(PO4)2 + 2 H+ = Fe+2 + 2 HPO4-2 + 2 UO2+2 + log_k -17.7240 + -delta_H -114.841 kJ/mol +# deltafH -1099.33 kcal/mol + -analytic -5.7788e1 -4.5400e-2 4.0119e3 1.6216e1 6.8147e1 +# Range 0-200 + -Vm 256.19 # Webmineral.com +# Extrapol Constant H approx +# Ref 78lan + +Beidellite-Ca + Ca.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 5.5914 + -delta_H -162.403 kJ/mol +# deltafH -1370.66 kcal/mol + -analytic 3.872e1 -1.431e-1 0 0 0 9.036e-5 +# Range 0-300 + -Vm 133.081 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78 wol differ by 1.5 log K at 0C, 1 log K at 300C + +Beidellite-Fe + Fe.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Fe+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 4.6335 + -delta_H -154.65 kJ/mol +# deltafH -1351.1 kcal/mol + -analytic 3.641e1 -1.391e-1 0 0 0 8.671e-5 +# Range 0-300 + -Vm 134.293 +# Extrapol supcrt92 +# Ref Catalano13 + +Beidellite-K + K.35Al2.35Si3.65O10(OH)2 +7.4 H+ = 0.35 K+ + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 5.3088 + -delta_H -150.834 kJ/mol +# deltafH -1371.9 kcal/mol + -analytic 3.307e1 -1.254e-1 0 0 0 7.660e-5 +# Range 0-300 + -Vm 137.214 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78 wol differ by 2.9 log K at 0C, 1.7 log K at 300C + +Beidellite-Mg + Mg.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Mg+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 5.5537 + -delta_H -165.455 kJ/mol +# deltafH -1366.89 kcal/mol + -analytic 3.750e1 -1.415e-1 0 0 0 8.929e-5 +# Range 0-300 + -Vm 132.116 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78 wol differ by 2.4 log K at 0C, 1.4 log K at 300C + +Beidellite-Na + Na.35Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Na+ + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 5.6473 + -delta_H -155.846 kJ/mol +# deltafH -1369.76 kcal/mol + -analytic 3.613e1 -1.347e-1 0 0 0 8.470e-5 +# Range 0-300 + -Vm 134.522 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, differ from 78 wol and Wilson+06 (which match) by 2.8 log K at 0C, 1.3 log K at 300C + +Berlinite + AlPO4 + H+ = Al+3 + HPO4-2 + log_k -7.2087 + -delta_H -96.6313 kJ/mol +# deltafH -1733.85 kJ/mol + -analytic -2.8134e2 -9.9933e-2 1.0308e4 1.0883e2 1.6094e2 +# Range 0-300 + -Vm 46.19 # Webmineral.com +# Extrapol Cp integration +# Ref WEP+82 + +Bieberite + CoSO4:7H2O = Co+2 + SO4-2 + 7 H2O + log_k -2.5051 + -delta_H 11.3885 kJ/mol +# deltafH -2980.02 kJ/mol + -analytic -2.6405e2 -7.2497e-2 6.6673e3 1.0538e2 1.0411e2 +# Range 0-300 + -Vm 147.95 # Webmineral.com +# Extrapol Cp integration +# Ref WEP+82 + +Bixbyite + Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O + log_k -0.9655 + -delta_H -190.545 kJ/mol +# deltafH -958.971 kJ/mol + -analytic -1.1600e2 -2.8056e-3 1.3418e4 2.8639e1 2.0941e2 +# Range 0-300 + -Vm 31.89 # Webmineral.com, density 4.95 +# Extrapol Cp integration +# Ref RHF79 + +Boehmite + AlO2H + 3 H+ = Al+3 + 2 H2O + log_k 7.5642 + -delta_H -113.282 kJ/mol +# deltafH -238.24 kcal/mol + -analytic -1.2196e2 -3.1138e-2 8.8643e3 4.4075e1 1.3835e2 +# Range 0-225 + -Vm 19.535 +# Extrapol supcrt92 +# Ref HDN+78, 95pok/hel + +Borax + Na2(B4O5(OH)4):8H2O + 2 H+ = 2 Na+ + 4 B(OH)3 + 5 H2O + log_k 12.0395 + -delta_H 80.5145 kJ/mol +# deltafH -6288.44 kJ/mol + -analytic 7.8374e1 1.9328e-2 -5.3279e3 -2.1914e1 -8.3160e1 +# Range 0-300 + -Vm 222.66 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Boric_acid + B(OH)3 = B(OH)3 + log_k -0.1583 + -delta_H 20.2651 kJ/mol +# deltafH -1094.8 kJ/mol + -analytic 3.9122e1 6.4058e-3 -2.2525e3 -1.3592e1 -3.5160e1 +# Range 0-300 + -Vm 43.09 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Bornite + Cu5FeS4 + 4 H+ = Cu+2 + Fe+2 + 4 Cu+ + 4 HS- + log_k -102.4369 + -delta_H 530.113 kJ/mol +# deltafH -79.922 kcal/mol + -analytic -7.0495e2 -2.0082e-1 -9.1376e3 2.8004e2 -1.4238e2 +# Range 0-350 + -Vm 98.6 +# Extrapol supcrt92 +# Ref HDN+78 + +Brezinaite + Cr3S4 + 4 H+ = Cr+2 + 2 Cr+3 + 4 HS- + log_k 2.7883 + -delta_H -216.731 kJ/mol +# deltafH -111.9 kcal/mol + -analytic -7.0528e1 -3.6568e-2 1.0598e4 1.9665e1 1.8000e2 +# Range 0-200 + -Vm 69.16 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 78vau/cra + +Brochantite + Cu4(SO4)(OH)6 + 6 H+ = SO4-2 + 4 Cu+2 + 6 H2O + log_k 15.4363 + -delta_H -163.158 kJ/mol +# deltafH -2198.72 kJ/mol + -analytic -2.3609e2 -3.9046e-2 1.5970e4 8.4701e1 2.7127e2 +# Range 0-200 + -Vm 113.60 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87woo/gar + +Brucite + Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O + log_k 16.2980 + -delta_H -111.34 kJ/mol +# deltafH -221.39 kcal/mol + -analytic -1.0280e2 -1.9759e-2 9.0180e3 3.8282e1 1.4075e2 +# Range 0-350 + -Vm 24.63 +# Extrapol supcrt92 +# Ref HDN+78 + +Bunsenite + NiO + 2 H+ = H2O + Ni+2 + log_k 12.4719 + -delta_H -100.069 kJ/mol +# deltafH -57.3 kcal/mol + -analytic -8.1664e1 -1.9796e-2 7.4064e3 3.0385e1 1.1559e2 +# Range 0-350 + -Vm 10.97 +# Extrapol supcrt92 +# Ref HDN+78 + +C + C + H2O + O2 = H+ + HCO3- + log_k 64.1735 + -delta_H -391.961 kJ/mol +# deltafH 0 kcal/mol + -analytic -3.5556e1 -3.3691e-2 1.9774e4 1.7548e1 3.0856e2 +# Range 0-350 + -Vm 5.298 +# Extrapol supcrt92 +# Ref HDN+78 + +Ca + Ca +2 H+ + 0.5 O2 = Ca+2 + H2O + log_k 139.8465 + -delta_H -822.855 kJ/mol +# deltafH 0 kJ/mol + -analytic -1.1328e2 -2.6554e-2 4.7638e4 4.1989e1 -2.3545e5 +# Range 0-300 + -Vm 26.19 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Ca-Al_Pyroxene + CaAl2SiO6 + 8 H+ = Ca+2 + SiO2 + 2 Al+3 + 4 H2O + log_k 35.9759 + -delta_H -361.548 kJ/mol +# deltafH -783.793 kcal/mol + -analytic -1.4664e2 -5.0409e-2 2.1045e4 5.1318e1 3.2843e2 +# Range 0-350 + -Vm 63.5 +# Extrapol supcrt92 +# Ref HDN+78 + +Ca3Al2O6 + Ca3Al2O6 + 12 H+ = 2 Al+3 + 3 Ca+2 + 6 H2O + log_k 113.0460 + -delta_H -833.336 kJ/mol +# deltafH -857.492 kcal/mol + -analytic -2.7163e2 -5.2897e-2 5.0815e4 9.2946e1 8.6300e2 +# Range 0-200 + -Vm 88.94 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +Ca4Al2Fe2O10 + Ca4Al2Fe2O10 + 20 H+ = 2 Al+3 + 2 Fe+3 + 4 Ca+2 + 10 H2O + log_k 140.5050 + -delta_H -1139.86 kJ/mol +# deltafH -1211 kcal/mol + -analytic -4.1808e2 -8.2787e-2 7.0288e4 1.4043e2 1.1937e3 +# Range 0-200 + -Vm 130.28 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +CaAl2O4 + CaAl2O4 + 8 H+ = Ca+2 + 2 Al+3 + 4 H2O + log_k 46.9541 + -delta_H -436.952 kJ/mol +# deltafH -555.996 kcal/mol + -analytic -3.0378e2 -7.9356e-2 3.0096e4 1.1049e2 4.6971e2 +# Range 0-300 + -Vm 53.02 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +CaAl4O7 + CaAl4O7 + 14 H+ = Ca+2 + 4 Al+3 + 7 H2O + log_k 68.6138 + -delta_H -718.464 kJ/mol +# deltafH -951.026 kcal/mol + -analytic -3.1044e2 -6.7078e-2 4.4566e4 1.0085e2 7.5689e2 +# Range 0-200 + -Vm 89.35 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +CaUO4 + CaUO4 + 4 H+ = Ca+2 + UO2+2 + 2 H2O + log_k 15.9420 + -delta_H -131.46 kJ/mol +# deltafH -2002.3 kJ/mol + -analytic -8.7902e1 -1.9810e-2 9.2354e3 3.1832e1 1.4414e2 +# Range 0-300 + -Vm 45.92 # M13 +# Extrapol Cp integration +# Ref 92gre/fug + +Calcite + CaCO3 + H+ = Ca+2 + HCO3- + log_k 1.8487 + -delta_H -25.7149 kJ/mol +# deltafH -288.552 kcal/mol + -analytic -1.4978e2 -4.8370e-2 4.8974e3 6.0458e1 7.6464e1 +# Range 0-350 + -Vm 36.934 +# Extrapol supcrt92 +# Ref HDN+78 + +Cattierite + CoS2 = Co+2 + S2-2 + log_k -29.9067 +# deltafH -36.589 kcal/mol + -analytic -2.1970e2 -7.8585e-2 -1.9592e3 8.8809e1 -3.0507e1 +# Range 0-300 + -Vm 25.53 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 78vau/cra + +Celadonite + KMgAlSi4O10(OH)2 + 6 H+ = Al+3 + K+ + Mg+2 + 4 H2O + 4 SiO2 + log_k 7.4575 + -delta_H -74.3957 kJ/mol +# deltafH -1394.9 kcal/mol + -analytic -3.3097e1 1.7989e-2 1.8919e4 -2.1219 -2.0588e6 +# Range 0-300 + -Vm 157.1 +# Extrapol supcrt92, Cp integration +# Ref HDN+78, 78wol match + +Chalcanthite + CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O + log_k -2.6215 + -delta_H 6.57556 kJ/mol +# deltafH -2279.68 kJ/mol + -analytic -1.1262e2 -1.5544e-2 3.6176e3 4.1420e1 6.1471e1 +# Range 0-200 + -Vm 108.97 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Chalcedony + SiO2 = SiO2 + log_k -3.7281 + -delta_H 31.4093 kJ/mol +# deltafH -217.282 kcal/mol + -analytic -9.0068 9.3241e-3 4.0535e3 -1.0830 -7.5077e5 +# Range 0-350 + -Vm 22.68 +# Extrapol supcrt92 +# Ref HDN+78 + +Chalcocite + Cu2S + H+ = HS- + 2 Cu+ + log_k -34.7342 + -delta_H 206.748 kJ/mol +# deltafH -19 kcal/mol + -analytic -1.3703e2 -4.0727e-2 -7.1694e3 5.5963e1 -1.1183e2 +# Range 0-350 + -Vm 27.48 +# Extrapol supcrt92 +# Ref HDN+78 + +Chalcocyanite + CuSO4 = Cu+2 + SO4-2 + log_k 2.9239 + -delta_H -72.5128 kJ/mol +# deltafH -771.4 kJ/mol + -analytic 5.8173 -1.6933e-2 2.0097e3 -1.8583 3.4126e1 +# Range 0-200 + -Vm 40.88 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref CWM89 + +Chalcopyrite + CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS- + log_k -32.5638 + -delta_H 127.206 kJ/mol +# deltafH -44.453 kcal/mol + -analytic -3.1575e2 -9.8947e-2 8.3400e2 1.2522e2 1.3106e1 +# Range 0-350 + -Vm 42.83 +# Extrapol supcrt92 +# Ref HDN+78 + +Chloromagnesite + MgCl2 = Mg+2 + 2 Cl- + log_k 21.8604 + -delta_H -158.802 kJ/mol +# deltafH -641.317 kJ/mol + -analytic -2.3640e2 -8.2017e-2 1.3480e4 9.5963e1 2.1042e2 +# Range 0-300 + -Vm 40.95 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Chromite + FeCr2O4 + 8 H+ = Fe+2 + 2 Cr+3 + 4 H2O + log_k 15.1685 + -delta_H -267.755 kJ/mol +# deltafH -1444.83 kJ/mol + -analytic -1.9060e2 -2.5695e-2 1.9465e4 5.9865e1 3.0379e2 +# Range 0-300 + -Vm 44.01 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Chrysotile + Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O + log_k 31.1254 + -delta_H -218.041 kJ/mol +# deltafH -1043.12 kcal/mol + -analytic -9.2462e1 -1.1359e-2 1.8312e4 2.9289e1 -6.2342e5 +# Range 0-350 + -Vm 108.5 +# Extrapol supcrt92 +# Ref HDN+78 + +Clinochlore-14A + Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O + log_k 67.2391 + -delta_H -612.379 kJ/mol +# deltafH -2116.96 kcal/mol + -analytic -2.0441e2 -6.2268e-2 3.5388e4 6.9239e1 5.5225e2 +# Range 0-350 + -Vm 207.11 +# Extrapol supcrt92 +# Ref HDN+78, Wilson+06 differ by 0.4 log K at 0C, 1.6 log K at 300C + +Clinochlore-7A + Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O + log_k 70.6124 + -delta_H -628.14 kJ/mol +# deltafH -2113.2 kcal/mol + -analytic -2.1644e2 -6.4187e-2 3.6548e4 7.4123e1 5.7037e2 +# Range 0-350 + -Vm 211.5 +# Extrapol supcrt92 +# Ref HDN+78 + +Clinoptilolite-K + K3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 14.533 SiO2 + 17.856 H2O + log_k -10.9485 + -delta_H 67.4862 kJ/mol +# deltafH -4937.77 kcal/mol + -analytic 1.1697e1 6.9480e-2 4.7718e4 -4.7442e1 -7.6907e6 +# Range 0-300 + -Vm 655.93 # Webmineral.com, density 2.15 +# Extrapol Cp integration +# Ref 89db 7 + +Clinozoisite + Ca2Al3Si3O12(OH) + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O + log_k 43.2569 + -delta_H -457.755 kJ/mol +# deltafH -1643.78 kcal/mol + -analytic -2.8690e1 -3.7056e-2 2.2770e4 3.7880 -2.5834e5 +# Range 0-300 + -Vm 136.2 +# Extrapol supcrt92 +# Ref HDN+78, SH88 + +Co + Co + 2 H+ + 0.5 O2 = Co+2 + H2O + log_k 52.5307 + -delta_H -337.929 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.2703e1 -2.0172e-2 1.8888e4 2.3391e1 2.9474e2 +# Range 0-300 + -Vm 6.67 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Co2SiO4 + Co2SiO4 + 4 H+ = SiO2 + 2 Co+2 + 2 H2O + log_k 6.6808 + -delta_H -88.6924 kJ/mol +# deltafH -353.011 kcal/mol + -analytic -3.9978 -3.7985e-3 5.1554e3 -1.5033 -1.6100e5 +# Range 0-300 + -Vm 44.52 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CoCl2 + CoCl2 = Co+2 + 2 Cl- + log_k 8.2641 + -delta_H -79.5949 kJ/mol +# deltafH -312.722 kJ/mol + -analytic -2.2386e2 -8.0936e-2 8.8631e3 9.1528e1 1.3837e2 +# Range 0-300 + -Vm 38.69 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CoCl2:2H2O + CoCl2:2H2O = Co+2 + 2 Cl- + 2 H2O + log_k 4.6661 + -delta_H -40.7876 kJ/mol +# deltafH -923.206 kJ/mol + -analytic -5.6411e1 -2.3390e-2 3.0519e3 2.3361e1 5.1845e1 +# Range 0-200 + -Vm 66.61 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +CoCl2:6H2O + CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O + log_k 2.6033 + -delta_H 8.32709 kJ/mol +# deltafH -2115.67 kJ/mol + -analytic -1.5066e2 -2.2132e-2 5.0591e3 5.7743e1 8.5962e1 +# Range 0-200 + -Vm 123.66 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +CoFe2O4 + CoFe2O4 + 8 H+ = Co+2 + 2 Fe+3 + 4 H2O + log_k 0.8729 + -delta_H -160.674 kJ/mol +# deltafH -272.466 kcal/mol + -analytic -3.0149e2 -7.9159e-2 1.5683e4 1.1046e2 2.4480e2 +# Range 0-300 + -Vm 44 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +CoO + CoO + 2 H+ = Co+2 + H2O + log_k 13.5553 + -delta_H -106.05 kJ/mol +# deltafH -237.946 kJ/mol + -analytic -8.4424e1 -1.9457e-2 7.8616e3 3.1281e1 1.2270e2 +# Range 0-300 + -Vm 11.64 # gfw/density +# Extrapol Cp integration +# Ref WEP+82 + +CoS + CoS + H+ = Co+2 + HS- + log_k -7.3740 + -delta_H 10.1755 kJ/mol +# deltafH -20.182 kcal/mol + -analytic -1.5128e2 -4.8484e-2 2.9553e3 5.9983e1 4.6158e1 +# Range 0-300 + -Vm 22.91 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +CoSO4 + CoSO4 = Co+2 + SO4-2 + log_k 2.8996 + -delta_H -79.7952 kJ/mol +# deltafH -887.964 kJ/mol + -analytic -1.9907e2 -7.7890e-2 7.7193e3 8.0525e1 1.2051e2 +# Range 0-300 + -Vm 41.78 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CoSO4:6H2O + CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O + log_k -2.3512 + -delta_H 1.08483 kJ/mol +# deltafH -2683.87 kJ/mol + -analytic -2.5469e2 -7.3092e-2 6.6767e3 1.0172e2 1.0426e2 +# Range 0-300 + -Vm 130.30 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CoSO4:H2O + CoSO4:H2O = Co+2 + H2O + SO4-2 + log_k -1.2111 + -delta_H -52.6556 kJ/mol +# deltafH -287.032 kcal/mol + -analytic -1.0570e1 -1.6196e-2 1.7180e3 3.4000 2.9178e1 +# Range 0-200 + -Vm 56.26 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +Coesite + SiO2 = SiO2 + log_k -3.1893 + -delta_H 28.6144 kJ/mol +# deltafH -216.614 kcal/mol + -analytic -9.7312 9.1773e-3 4.2143e3 -7.8065e-1 -7.4905e5 +# Range 0-350 + -Vm 20.641 +# Extrapol supcrt92 +# Ref HDN+78 + +Coffinite + USiO4 + 4 H+ = SiO2 + U+4 + 2 H2O + log_k -8.0530 + -delta_H -49.2493 kJ/mol +# deltafH -1991.33 kJ/mol + -analytic 2.3126e2 6.2389e-2 -4.6189e3 -9.7976e1 -7.8517e1 +# Range 0-200 + -Vm 46.12 # thermo.com.V8.R6+.tdat +# Extrapol Constant H Approx +# Ref 92gre/fug + +Cordierite_anhyd + Mg2Al4Si5O18 + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 8 H2O + log_k 52.3035 + -delta_H -626.219 kJ/mol +# deltafH -2183.2 kcal/mol + -analytic 2.6562 -2.3801e-2 3.5192e4 -1.9911e1 -1.0894e6 +# Range 0-350 + -Vm 233.22 +# Extrapol supcrt92 +# Ref HDN+78 differ by 3 log K at 0C, 0.8 log K at 350C + +Cordierite_hydr + Mg2Al4Si5O18:H2O + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 9 H2O + log_k 49.8235 + -delta_H -608.814 kJ/mol +# deltafH -2255.68 kcal/mol + -analytic -1.2985e2 -4.1335e-2 4.1566e4 2.7892e1 -1.4819e6 +# Range 0-350 + -Vm 241.22 +# Extrapol supcrt92 +# Ref HDN+78 differ by 3.4 log K at 0C, 0.8 log K at 350C + +Corundum + Al2O3 + 6 H+ = 2 Al+3 + 3 H2O + log_k 18.3121 + -delta_H -258.626 kJ/mol +# deltafH -400.5 kcal/mol + -analytic -1.4278e2 -7.8519e-2 1.3776e4 5.5881e1 2.1501e2 +# Range 0-350 + -Vm 25.575 +# Extrapol supcrt92 +# Ref HDN+78, 95pok/hel differ by 1 log K at 0C, 7 log K at 300C !! flag + +Covellite + CuS + H+ = Cu+2 + HS- + log_k -22.8310 + -delta_H 101.88 kJ/mol +# deltafH -12.5 kcal/mol + -analytic -1.6068e2 -4.9040e-2 -1.4234e3 6.3536e1 -2.2164e1 +# Range 0-350 + -Vm 20.42 +# Extrapol supcrt92 +# Ref HDN+78 + +Cr + Cr + 3 H+ + 0.75 O2 = Cr+3 + 1.5 H2O + log_k 98.6784 + -delta_H -658.145 kJ/mol +# deltafH 0 kJ/mol + -analytic -2.2488e1 -5.5886e-3 3.4288e4 3.1585 5.3503e2 +# Range 0-300 + -Vm 7.231 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +CrCl3 + CrCl3 = Cr+3 + 3 Cl- + log_k 17.9728 + -delta_H -183.227 kJ/mol +# deltafH -556.5 kJ/mol + -analytic -2.6348e2 -9.5339e-2 1.4785e4 1.0517e2 2.3079e2 +# Range 0-300 + -Vm 57.38 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CrO2 + CrO2 = 0.5 Cr+2 + 0.5 CrO4-2 + log_k -19.1332 + -delta_H 85.9812 kJ/mol +# deltafH -143 kcal/mol + -analytic 2.7763 -7.7698e-3 -5.2893e3 -7.4970e-1 -8.9821e1 +# Range 0-200 + -Vm 16.95 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 76del/hal + +CrO3 + CrO3 + H2O = CrO4-2 + 2 H+ + log_k -3.5221 + -delta_H -5.78647 kJ/mol +# deltafH -140.9 kcal/mol + -analytic -1.3262e2 -6.1411e-2 2.2083e3 5.6564e1 3.4497e1 +# Range 0-300 + -Vm 35.14 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 76del/hal + +CrS + CrS + H+ = Cr+2 + HS- + log_k -0.6304 + -delta_H -26.15 kJ/mol +# deltafH -31.9 kcal/mol + -analytic -1.1134e2 -3.5954e-2 3.8744e3 4.3815e1 6.0490e1 +# Range 0-300 + -Vm 17.33 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 76del/hal + +Cristobalite(alpha) + SiO2 = SiO2 + log_k -3.4488 + -delta_H 29.2043 kJ/mol +# deltafH -216.755 kcal/mol + -analytic -1.1936e1 9.0520e-3 4.3701e3 -1.1464e-1 -7.6568e5 +# Range 0-350 + -Vm 25.74 +# Extrapol supcrt92 +# Ref HDN+78 + +Cristobalite(beta) + SiO2 = SiO2 + log_k -3.0053 + -delta_H 24.6856 kJ/mol +# deltafH -215.675 kcal/mol + -analytic -4.7414 9.7567e-3 3.8831e3 -2.5830 -6.9636e5 +# Range 0-350 + -Vm 27.38 +# Extrapol supcrt92 +# Ref HDN+78 + +Cronstedtite-7A + Fe2Fe2SiO5(OH)4 + 10 H+ = SiO2 + 2 Fe+2 + 2 Fe+3 + 7 H2O + log_k 16.2603 + -delta_H -244.266 kJ/mol +# deltafH -697.413 kcal/mol + -analytic -2.3783e2 -7.1026e-2 1.7752e4 8.7147e1 2.7707e2 +# Range 0-300 + -Vm 110.9 # HDN+78 +# Extrapol Cp integration +# Ref 78wol + +Cu + Cu + 2 H+ + 0.5 O2 = Cu+2 + H2O + log_k 31.5118 + -delta_H -214.083 kJ/mol +# deltafH 0 kcal/mol + -analytic -7.0719e1 -2.0300e-2 1.2802e4 2.6401e1 1.9979e2 +# Range 0-300 + -Vm 7.113 +# Extrapol supcrt92 +# Ref HDN+78 + + +CuCl2 + CuCl2 = Cu+2 + 2 Cl- + log_k 3.7308 + -delta_H -48.5965 kJ/mol +# deltafH -219.874 kJ/mol + -analytic -1.7803e1 -2.4432e-2 1.5729e3 9.5104 2.6716e1 +# Range 0-200 + -Vm 39.71 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +CuCr2O4 + CuCr2O4 + 8 H+ = Cu+2 + 2 Cr+3 + 4 H2O + log_k 16.2174 + -delta_H -268.768 kJ/mol +# deltafH -307.331 kcal/mol + -analytic -1.8199e2 -1.0254e-2 2.0123e4 5.4062e1 3.4178e2 +# Range 0-200 + -Vm 42.74 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 76del/hal + +Cuprite + Cu2O + 2 H+ = H2O + 2 Cu+ + log_k -1.9031 + -delta_H 28.355 kJ/mol +# deltafH -40.83 kcal/mol + -analytic -8.6240e1 -1.1445e-2 1.7851e3 3.3041e1 2.7880e1 +# Range 0-350 + -Vm 23.437 +# Extrapol supcrt92 +# Ref HDN+78 + +Daphnite-14A + Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O + log_k 52.2821 + -delta_H -517.561 kJ/mol +# deltafH -1693.04 kcal/mol + -analytic -1.5261e2 -6.1392e-2 2.8283e4 5.1788e1 4.4137e2 +# Range 0-350 + -Vm 213.42 +# Extrapol supcrt92 +# Ref HDN+78 + +Daphnite-7A + Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O + log_k 55.6554 + -delta_H -532.326 kJ/mol +# deltafH -1689.51 kcal/mol + -analytic -1.6430e2 -6.3160e-2 2.9499e4 5.6442e1 4.6035e2 +# Range 0-300 + -Vm 221.2 +# Extrapol supcrt92 +# Ref HDN+78 + +Dawsonite + NaAlCO3(OH)2 + 3 H+ = Al+3 + HCO3- + Na+ + 2 H2O + log_k 4.3464 + -delta_H -76.3549 kJ/mol +# deltafH -1963.96 kJ/mol + -analytic -1.1393e2 -2.3487e-2 7.1758e3 4.0900e1 1.2189e2 +# Range 0-200 + -Vm 59.50 # Webmineral.com +# Extrapol Constant H approx +# Ref RHF79 + +Delafossite + CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O + log_k -6.4172 + -delta_H -18.6104 kJ/mol +# deltafH -126.904 kcal/mol + -analytic -1.5275e2 -3.5478e-2 5.1404e3 5.6437e1 8.0255e1 +# Range 0-300 + -Vm 27.52 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +Diaspore + AlHO2 + 3 H+ = Al+3 + 2 H2O + log_k 7.1603 + -delta_H -110.42 kJ/mol +# deltafH -238.924 kcal/mol + -analytic -1.2618e2 -3.1671e-2 8.8737e3 4.5669e1 1.3850e2 +# Range 0-225 + -Vm 17.76 +# Extrapol supcrt92 +# Ref HDN+78, 95pok/hel + +Dicalcium_silicate + Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O + log_k 37.1725 + -delta_H -217.642 kJ/mol +# deltafH -2317.9 kJ/mol + -analytic -5.9723e1 -1.3682e-2 1.5461e4 2.1547e1 -3.7732e5 +# Range 0-300 + -Vm 59.11 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Diopside + CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 + 2 H2O + 2 SiO2 + log_k 20.9643 + -delta_H -133.775 kJ/mol +# deltafH -765.378 kcal/mol + -analytic 7.1240e1 1.5514e-2 8.1437e3 -3.0672e1 -5.6880e5 +# Range 0-350 + -Vm 66.09 +# Extrapol supcrt92 +# Ref HDN+78 + +Dioptase + CuSiO2(OH)2 + 2 H+ = Cu+2 + SiO2 + 2 H2O + log_k 6.0773 + -delta_H -25.2205 kJ/mol +# deltafH -1358.47 kJ/mol + -analytic 2.3913e2 6.2669e-2 -5.4030e3 -9.4420e1 -9.1834e1 +# Range 0-200 + -Vm 48.24 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87woo/gar + +Dolomite-dis + CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- + log_k 4.0579 + -delta_H -72.2117 kJ/mol +# deltafH -553.704 kcal/mol + -analytic -3.1706e2 -9.7886e-2 1.1442e4 1.2604e2 1.7864e2 +# Range 0-350 + -Vm 64.39 +# Extrapol supcrt92 +# Ref HDN+78 + +Dolomite-ord + CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- + log_k 2.5135 + -delta_H -59.9651 kJ/mol +# deltafH -556.631 kcal/mol + -analytic -3.1654e2 -9.7902e-2 1.0805e4 1.2607e2 1.6870e2 +# Range 0-350 + -Vm 64.34 +# Extrapol supcrt92 +# Ref HDN+78 + +Enstatite + MgSiO3 + 2 H+ = H2O + Mg+2 + SiO2 + log_k 11.3269 + -delta_H -82.7302 kJ/mol +# deltafH -369.686 kcal/mol + -analytic -4.9278e1 -3.2832e-3 9.5205e3 1.4437e1 -5.4324e5 +# Range 0-350 + -Vm 31.276 +# Extrapol supcrt92 +# Ref HDN+78 + +Epidote + Ca2FeAl2Si3O12OH + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O + log_k 32.9296 + -delta_H -386.451 kJ/mol +# deltafH -1543.99 kcal/mol + -analytic -2.6187e1 -3.6436e-2 1.9351e4 3.3671 -3.0319e5 +# Range 0-350 + -Vm 139.2 +# Extrapol supcrt92 +# Ref HDN+78 + +Epidote-ord + FeCa2Al2(OH)(SiO4)3 + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O + log_k 32.9296 + -delta_H -386.351 kJ/mol +# deltafH -1544.02 kcal/mol + -analytic 1.9379e1 -3.2870e-2 1.5692e4 -1.1901e1 2.4485e2 +# Range 0-350 + -Vm 139.2 +# Extrapol supcrt92 +# Ref HDN+78 + +Eskolaite + Cr2O3 + 2 H2O + 1.5 O2 = 2 CrO4-2 + 4 H+ + log_k -9.1306 + -delta_H -32.6877 kJ/mol +# deltafH -1139.74 kJ/mol + -analytic -2.0411e2 -1.2809e-1 2.2197e3 9.1186e1 3.4697e1 +# Range 0-300 + -Vm 29.09 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Ettringite + Ca6Al2(SO4)3(OH)12:26H2O + 12 H+ = 2 Al+3 + 3 SO4-2 + 6 Ca+2 + 38 H2O + log_k 62.5362 + -delta_H -382.451 kJ/mol +# deltafH -4193 kcal/mol + -analytic -1.0576e3 -1.1585e-1 5.9580e4 3.8585e2 1.0121e3 +# Range 0-200 + -Vm 697.28 # Webmineral.com +# Extrapol Constant H approx +# Ref 82sar/bar + +Eu + Eu + 3 H+ + 0.75 O2 = Eu+3 + 1.5 H2O + log_k 165.1443 + -delta_H -1025.08 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.5749e1 -2.8921e-2 5.4018e4 2.3561e1 8.4292e2 +# Range 0-300 + -Vm 28.97 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 85rar 2 + +Eu(OH)3 + Eu(OH)3 + 3 H+ = Eu+3 + 3 H2O + log_k 15.3482 + -delta_H -126.897 kJ/mol +# deltafH -1336.04 kJ/mol + -analytic -6.3077e1 -6.1421e-3 8.7323e3 2.0595e1 1.4831e+2 +# Range 0-200 + -Vm 38.44 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87rar 2 + +Eu2(SO4)3:8H2O + Eu2(SO4)3:8H2O = 2 Eu+3 + 3 SO4-2 + 8 H2O + log_k -10.8524 + -delta_H -86.59 kJ/mol +# deltafH -6139.77 kJ/mol + -analytic -5.6582e1 -3.8846e-2 3.3821e3 1.8561e1 5.7452e1 +# Range 0-200 + -Vm 245.41 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +Eu2O3(cubic) + Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O + log_k 51.7818 + -delta_H -406.403 kJ/mol +# deltafH -1661.96 kJ/mol + -analytic -5.3469e1 -1.2554e-2 2.1925e4 1.4324e1 3.7233e2 +# Range 0-200 + -Vm 48.29 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +Eu2O3(monoclinic) + Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O + log_k 53.3936 + -delta_H -417.481 kJ/mol +# deltafH -1650.88 kJ/mol + -analytic -5.4022e1 -1.2627e-2 2.2508e4 1.4416e1 3.8224e2 +# Range 0-200 + -Vm 44.02 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +Eu3O4 + Eu3O4 + 8 H+ = Eu+2 + 2 Eu+3 + 4 H2O + log_k 87.0369 + -delta_H -611.249 kJ/mol +# deltafH -2270.56 kJ/mol + -analytic -1.1829e2 -2.0354e-2 3.4981e4 3.8007e1 5.9407e2 +# Range 0-200 + -Vm 64.15 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +EuCl2 + EuCl2 = Eu+2 + 2 Cl- + log_k 5.9230 + -delta_H -39.2617 kJ/mol +# deltafH -822.5 kJ/mol + -analytic -2.5741e1 -2.4956e-2 1.5713e3 1.3670e1 2.6691e1 +# Range 0-200 + -Vm 45.49 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87rar 2 + +EuCl3 + EuCl3 = Eu+3 + 3 Cl- + log_k 19.7149 + -delta_H -170.861 kJ/mol +# deltafH -935.803 kJ/mol + -analytic 3.2865e1 -3.1877e-2 4.9792e3 -8.2294 8.4542e1 +# Range 0-200 + -Vm 52.83 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +EuCl3:6H2O + EuCl3:6H2O = Eu+3 + 3 Cl- + 6 H2O + log_k 4.9090 + -delta_H -40.0288 kJ/mol +# deltafH -2781.66 kJ/mol + -analytic -1.0987e2 -2.9851e-2 4.9991e3 4.3198e1 8.4930e1 +# Range 0-200 + -Vm 151.22 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +EuOCl + EuOCl + 2 H+ = Cl- + Eu+3 + H2O + log_k 15.6683 + -delta_H -147.173 kJ/mol +# deltafH -911.17 kJ/mol + -analytic -7.7446 -1.4960e-2 6.6242e3 2.2813 1.1249e2 +# Range 0-200 + -Vm 31.68 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87rar 2 + +EuS + EuS + H+ = Eu+2 + HS- + log_k 14.9068 + -delta_H -96.4088 kJ/mol +# deltafH -447.302 kJ/mol + -analytic -4.1026e1 -1.5582e-2 5.7842e3 1.6639e1 9.8238e1 +# Range 0-200 + -Vm 32.03 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +EuSO4 + EuSO4 = Eu+2 + SO4-2 + log_k -8.8449 + -delta_H 33.873 kJ/mol +# deltafH -1471.08 kJ/mol + -analytic 3.0262e-1 -1.7571e-2 -3.0392e3 2.5356 -5.1610e1 +# Range 0-200 + -Vm 49.71 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +Eucryptite + LiAlSiO4 + 4 H+ = Al+3 + Li+ + SiO2 + 2 H2O + log_k 13.6106 + -delta_H -141.818 kJ/mol +# deltafH -2124.41 kJ/mol + -analytic -2.2213 -8.2498e-3 6.4838e3 -1.4183 1.0117e2 +# Range 0-300 + -Vm 53.63 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Fayalite + Fe2SiO4 + 4 H+ = SiO2 + 2 Fe+2 + 2 H2O + log_k 19.1113 + -delta_H -152.256 kJ/mol +# deltafH -354.119 kcal/mol + -analytic 1.3853e1 -3.5501e-3 7.1496e3 -6.8710e0 -6.3310e4 +# Range 0-350 + -Vm 46.39 +# Extrapol supcrt92 +# Ref HDN+78 + +Fe + Fe + 2 H+ + 0.5 O2 = Fe+2 + H2O + log_k 59.0325 + -delta_H -372.029 kJ/mol +# deltafH 0 kcal/mol + -analytic -6.2882e1 -2.0379e-2 2.0690e4 2.3673e1 3.2287e2 +# Range 0-350 + -Vm 7.092 # thermo.com.V8.R6+.tdat +# Extrapol supcrt92 +# Ref RHF79 + +Fe(OH)2 + Fe(OH)2 + 2 H+ = Fe+2 + 2 H2O + log_k 13.9045 + -delta_H -95.4089 kJ/mol +# deltafH -568.525 kJ/mol + -analytic -8.6666e1 -1.8440e-2 7.5723e3 3.2597e1 1.1818e2 +# Range 0-300 + -Vm 26.43 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Fe(OH)3 + Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O + log_k 5.6556 + -delta_H -84.0824 kJ/mol +# deltafH -823.013 kJ/mol + -analytic -1.3316e2 -3.1284e-2 7.9753e3 4.9052e1 1.2449e2 +# Range 0-300 + -Vm 34.36 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Fe2(SO4)3 + Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2 + log_k 3.2058 + -delta_H -250.806 kJ/mol +# deltafH -2577.16 kJ/mol + -analytic -5.8649e2 -2.3718e-1 2.2736e4 2.3601e2 3.5495e2 +# Range 0-300 + -Vm 130.77 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +FeO + FeO + 2 H+ = Fe+2 + H2O + log_k 13.5318 + -delta_H -106.052 kJ/mol +# deltafH -65.02 kcal/mol + -analytic -7.8750e1 -1.8268e-2 7.6852e3 2.9074e1 1.1994e2 +# Range 0-350 + -Vm 12 +# Extrapol supcrt92 +# Ref HDN+78 + +FeSO4 + FeSO4 = Fe+2 + SO4-2 + log_k 2.6565 + -delta_H -73.0878 kJ/mol +# deltafH -928.771 kJ/mol + -analytic -2.0794e2 -7.6891e-2 7.8705e3 8.3685e1 1.2287e2 +# Range 0-300 + -Vm 41.58 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Ferrite-Ca + CaFe2O4 + 8 H+ = Ca+2 + 2 Fe+3 + 4 H2O + log_k 21.5217 + -delta_H -264.738 kJ/mol +# deltafH -363.494 kcal/mol + -analytic -2.8472e2 -7.5870e-2 2.0688e4 1.0485e2 3.2289e2 +# Range 0-300 + -Vm 44.98 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Ferrite-Cu + CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O + log_k 10.3160 + -delta_H -211.647 kJ/mol +# deltafH -965.178 kJ/mol + -analytic -3.1271e2 -7.9976e-2 1.8818e4 1.1466e2 2.9374e2 +# Range 0-300 + -Vm 44.53 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Ferrite-Dicalcium + Ca2Fe2O5 + 10 H+ = 2 Ca+2 + 2 Fe+3 + 5 H2O + log_k 56.8331 + -delta_H -475.261 kJ/mol +# deltafH -2139.26 kJ/mol + -analytic -3.6277e2 -9.5015e-2 3.3898e4 1.3506e2 5.2906e2 +# Range 0-300 + -Vm 67.18 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Ferrite-Mg + MgFe2O4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O + log_k 21.0551 + -delta_H -280.056 kJ/mol +# deltafH -1428.42 kJ/mol + -analytic -2.8297e2 -7.4820e-2 2.1333e4 1.0295e2 3.3296e2 +# Range 0-300 + -Vm 44.57 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Ferrite-Zn + ZnFe2O4 + 8 H+ = Zn+2 + 2 Fe+3 + 4 H2O + log_k 11.7342 + -delta_H -226.609 kJ/mol +# deltafH -1169.29 kJ/mol + -analytic -2.9809e2 -7.7263e-2 1.9067e4 1.0866e2 2.9761e2 +# Range 0-300 + -Vm 45.23 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Ferrosilite + FeSiO3 + 2 H+ = Fe+2 + H2O + SiO2 + log_k 7.4471 + -delta_H -60.6011 kJ/mol +# deltafH -285.658 kcal/mol + -analytic 9.0041 3.7917e-3 5.1625e3 -6.3009 -3.9565e5 +# Range 0-350 + -Vm 32.952 +# Extrapol supcrt92 +# Ref HDN+78 + +Forsterite + Mg2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mg+2 + log_k 27.8626 + -delta_H -205.614 kJ/mol +# deltafH -520 kcal/mol + -analytic -7.6195e1 -1.4013e-2 1.4763e4 2.5090e1 -3.0379e5 +# Range 0-350 + -Vm 43.79 +# Extrapol supcrt92 +# Ref HDN+78 + +Foshagite + Ca4Si3O9(OH)2:0.5H2O + 8 H+ = 3 SiO2 + 4 Ca+2 + 5.5 H2O + log_k 65.9210 + -delta_H -359.839 kJ/mol +# deltafH -1438.27 kcal/mol + -analytic 2.9983e1 5.5272e-3 2.3427e4 -1.3879e1 -8.9461e5 +# Range 0-300 + -Vm 154.23 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + + +Gd + Gd + 3 H+ + 0.75 O2 = Gd+3 + 1.5 H2O + log_k 180.7573 + -delta_H -1106.67 kJ/mol +# deltafH 0 kJ/mol + -analytic -3.3949e2 -6.5698e-2 7.4278e4 1.2189e2 -9.7055e5 +# Range 0-300 + -Vm 19.89 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Gehlenite + Ca2Al2SiO7 + 10 H+ = SiO2 + 2 Al+3 + 2 Ca+2 + 5 H2O + log_k 56.2997 + -delta_H -489.934 kJ/mol +# deltafH -951.225 kcal/mol + -analytic -2.1784e2 -6.7200e-2 2.9779e4 7.8488e1 4.6473e2 +# Range 0-350 + -Vm 90.24 +# Extrapol supcrt92 +# Ref HDN+78 + +Gibbsite + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 7.7560 + -delta_H -102.788 kJ/mol +# deltafH -309.065 kcal/mol + -analytic -1.1403e2 -3.6453e-2 7.7236e3 4.3134e1 1.2055e2 +# Range 0-150 + -Vm 31.956 +# Extrapol supcrt92 +# Ref HDN+78, 95pok/hel + +Goethite + FeOOH + 3 H+ = Fe+3 + 2 H2O + log_k 0.5345 + -delta_H -61.9291 kJ/mol +# deltafH -559.328 kJ/mol + -analytic -6.0331e1 -1.0847e-2 4.7759e3 1.9429e1 8.1122e1 +# Range 0-200 + -Vm 20.82 +# Extrapol supcrt92, Constant H approx +# Ref Sho09, MLS+03, RHF79 match + +Greenalite + Fe3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Fe+2 + 5 H2O + log_k 22.6701 + -delta_H -165.297 kJ/mol +# deltafH -787.778 kcal/mol + -analytic -1.4187e1 -3.8377e-3 1.1710e4 1.6442 -4.8290e5 +# Range 0-350 + -Vm 115 +# Extrapol supcrt92 +# Ref HDN+78, 78wol, Wilson+06 match + +Grossular + Ca3Al2(SiO4)3 + 12 H+ = 2 Al+3 + 3 Ca+2 + 3 SiO2 + 6 H2O + log_k 51.9228 + -delta_H -432.006 kJ/mol +# deltafH -1582.74 kcal/mol + -analytic 2.9389e1 -2.2478e-2 2.0323e4 -1.4624e1 -2.5674e5 +# Range 0-350 + -Vm 125.3 +# Extrapol supcrt92 +# Ref HDN+78 + +Gypsum + CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O + log_k -4.4823 + -delta_H -1.66746 kJ/mol +# deltafH -2022.69 kJ/mol + -analytic -2.4417e2 -8.3329e-2 5.5958e3 9.9301e1 8.7389e1 +# Range 0-300 + -Vm 74.69 # Marion+05 +# Extrapol Cp integration +# Ref RHF79 + +Gyrolite + Ca2Si3O7(OH)2:1.5H2O + 4 H+ = 2 Ca+2 + 3 SiO2 + 4.5 H2O + log_k 22.9099 + -delta_H -82.862 kJ/mol +# deltafH -1176.55 kcal/mol + -analytic -2.4416e1 1.4646e-2 1.6181e4 2.3723 -1.5369e6 +# -Range 0-300 + -Vm 136.85 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Halite + NaCl = Cl- + Na+ + log_k 1.5855 + -delta_H 3.7405 kJ/mol +# deltafH -98.26 kcal/mol + -analytic -1.0163e2 -3.4761e-2 2.2796e3 4.2802e1 3.5602e1 +# Range 0-350 + -Vm 27.015 +# Extrapol supcrt92 +# Ref HDN+78 + +Hatrurite + Ca3SiO5 + 6 H+ = SiO2 + 3 Ca+2 + 3 H2O + log_k 73.4056 + -delta_H -434.684 kJ/mol +# deltafH -700.234 kcal/mol + -analytic -4.5448e1 -1.9998e-2 2.3800e4 1.8494e1 -7.3385e4 +# Range 0-300 + -Vm 75.60 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Hausmannite + Mn3O4 + 8 H+ = Mn+2 + 2 Mn+3 + 4 H2O + log_k 10.1598 + -delta_H -268.121 kJ/mol +# deltafH -1387.83 kJ/mol + -analytic -2.0600e2 -2.2214e-2 2.0160e4 6.2700e1 3.1464e2 +# Range 0-300 + -Vm 48.07 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Heazlewoodite + Ni3S2 + 4 H+ + 0.5 O2 = H2O + 2 HS- + 3 Ni+2 + log_k 28.2477 + -delta_H -270.897 kJ/mol +# deltafH -203.012 kJ/mol + -analytic -3.5439e2 -1.1740e-1 2.1811e4 1.3919e2 3.4044e2 +# Range 0-300 + -Vm 40.95 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Hedenbergite + CaFe(SiO3)2 + 4 H+ = Ca+2 + Fe+2 + 2 H2O + 2 SiO2 + log_k 19.6060 + -delta_H -124.507 kJ/mol +# deltafH -678.276 kcal/mol + -analytic -1.9473e1 1.5288e-3 1.2910e4 2.1729 -9.0058e5 +# Range 0-350 + -Vm 68.27 +# Extrapol supcrt92 +# Ref HDN+78 + +Hematite + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + log_k 0.1086 + -delta_H -129.415 kJ/mol +# deltafH -197.72 kcal/mol + -analytic -2.2015e2 -6.0290e-2 1.1812e4 8.0253e1 1.8438e2 +# Range 0-350 + -Vm 30.274 +# Extrapol supcrt92 +# Ref HDN+78 + +Hercynite + FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O + log_k 28.8484 + -delta_H -345.961 kJ/mol +# deltafH -1966.45 kJ/mol + -analytic -3.1848e2 -7.9501e-2 2.5892e4 1.1483e2 4.0412e2 +# Range 0-300 + -Vm 40.75 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Hillebrandite + Ca2SiO3(OH)2:0.17H2O + 4 H+ = SiO2 + 2 Ca+2 + 3.17 H2O + log_k 36.8190 + -delta_H -203.074 kJ/mol +# deltafH -637.404 kcal/mol + -analytic -1.9360e1 -7.5176e-3 1.1947e4 8.0558 -1.4504e5 +# Range 0-300 + -Vm 71.79 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Huntite + CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3- + log_k 10.3010 + -delta_H -171.096 kJ/mol +# deltafH -1082.6 kcal/mol + -analytic -6.5e2 -1.9671e-1 2.4815e4 2.5688e2 3.8740e2 +# Range 0-350 + -Vm 122.9 +# Extrapol supcrt92 +# Ref HDN+78 + +Hydromagnesite + Mg5(CO3)4(OH)2:4H2O + 6 H+ = 4 HCO3- + 5 Mg+2 + 6 H2O + log_k 30.8539 + -delta_H -289.696 kJ/mol +# deltafH -1557.09 kcal/mol + -analytic -7.9288e2 -2.1448e-1 3.6749e4 3.0888e2 5.7367e2 +# Range 0-350 + -Vm 208.8 +# Extrapol supcrt92 +# Ref HDN+78 + +Hydrophilite + CaCl2 = Ca+2 + 2 Cl- + log_k 11.7916 + -delta_H -81.4545 kJ/mol +# deltafH -795.788 kJ/mol + -analytic -2.2278e2 -8.1414e-2 9.0298e3 9.2349e1 1.4097e2 +# Range 0-300 + -Vm 49.99 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Hydroxyapatite + Ca5(OH)(PO4)3 + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 + log_k -3.0746 + -delta_H -191.982 kJ/mol +# deltafH -6685.52 kJ/mol + -analytic -8.5221e2 -2.9430e-1 2.8125e4 3.4044e2 4.3911e2 +# Range 0-300 + -Vm 128.9 +# Extrapol Cp integration +# Ref RHF79 + +Ice + H2O = H2O + log_k 0.1387 + -delta_H 6.74879 kJ/mol +# deltafH -69.93 kcal/mol + -analytic -2.3260e1 4.7948e-4 7.7351e2 8.3499 1.3143e1 +# Range 0-200 + -Vm 19.635 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87kee/rup + +Ilmenite + FeTiO3 + 2 H+ + H2O = Fe+2 + Ti(OH)4 + log_k 0.9046 +# deltafH -1236.65 kJ/mol + -Vm 32.15 # Webmineral.com +# Ref RHF79 + +Jadeite + NaAl(SiO3)2 + 4 H+ = Al+3 + Na+ + 2 H2O + 2 SiO2 + log_k 8.3888 + -delta_H -84.4415 kJ/mol +# deltafH -722.116 kcal/mol + -analytic 1.5934 5.0757e-3 9.5602e3 -7.0164 -8.4454e5 +# Range 0-350 + -Vm 60.4 +# Extrapol supcrt92 +# Ref HDN+78 + +Jarosite + KFe3(SO4)2(OH)6 + 6 H+ = K+ + 2 SO4-2 + 3 Fe+3 + 6 H2O + log_k -9.3706 + -delta_H -191.343 kJ/mol +# deltafH -894.79 kcal/mol + -analytic -1.0813e2 -5.0381e-2 9.6893e3 3.2832e1 1.6457e2 +# Range 0-200 + -Vm 162.07 # Webmineral.com +# Extrapol Constant H approx +# Ref 75kas/bor + +K + K + H+ + 0.25 O2 = 0.5 H2O + K+ + log_k 70.9861 + -delta_H -392.055 kJ/mol +# deltafH 0 kJ/mol + -analytic -3.1102e1 -1.0003e-2 2.1338e4 1.3534e1 3.3296e2 +# Range 0-300 + -Vm 45.94 # Webelements.com +# Extrapol Cp integration +# Ref CWM89 + + +K-Feldspar + KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 + log_k -0.2753 + -delta_H -23.9408 kJ/mol +# deltafH -949.188 kcal/mol + -analytic -1.0684 1.3111e-2 1.1671e4 -9.9129 -1.5855e6 +# Range 0-350 + -Vm 108.87 +# Extrapol supcrt92 +# Ref HDN+78 + +K2O + K2O + 2 H+ = H2O + 2 K+ + log_k 84.0405 + -delta_H -427.006 kJ/mol +# deltafH -86.8 kcal/mol + -analytic -1.8283e1 -5.2255e-3 2.3184e4 1.0553e1 3.6177e2 +# Range 0-350 + -Vm 40.085 # gfw/density +# Extrapol supcrt92 +# Ref HDN+78 + +KAl(SO4)2 + KAl(SO4)2 = Al+3 + K+ + 2 SO4-2 + log_k 3.3647 + -delta_H -139.485 kJ/mol +# deltafH -2470.29 kJ/mol + -analytic -4.2785e2 -1.6303e-1 1.5311e4 1.7312e2 2.3904e2 +# Range 0-300 + -Vm 146.71 # gfw/density +# Extrapol Cp integration +# Ref RHF79 + +Kalsilite + KAlSiO4 + 4 H+ = Al+3 + K+ + SiO2 + 2 H2O + log_k 10.8987 + -delta_H -108.583 kJ/mol +# deltafH -509.408 kcal/mol + -analytic -6.7595 -7.4301e-3 6.5380e3 1.8999e-1 -2.2880e5 +# Range 0-350 + -Vm 59.89 +# Extrapol supcrt92 +# Ref HDN+78 + +Kaolinite + Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 SiO2 + 5 H2O + log_k 6.8101 + -delta_H -151.779 kJ/mol +# deltafH -982.221 kcal/mol + -analytic 1.6835e1 -7.8939e-3 7.7636e3 -1.2190e1 -3.2354e5 +# Range 0-350 + -Vm 99.52 +# Extrapol supcrt92 +# Ref HDN+78 differ by 1.6 log K at 0C, 0.4 log K at 350C + +KerogenC128 + C128H68O7 + 141.5 O2 = 128 CO2 + 34 H2O + log_k 10740.654 + -delta_H -14623.902 kcal/mol + -analytic 23405.37 -54.726 0 0 0 0.041 +# Range 0-350 + -Vm 1320.7 +# Extrapol supcrt92 +# Ref RH98, Hel+09 + +KerogenC292 + C292H288O12 + 358 O2 = 292 CO2 + 144 H2O + log_k 27153.69 + -delta_H -36994.127 kcal/mol + -analytic 59184.26 -138.37 0 0 0 0.10 +# Range 0-350 + -Vm 3398.2 +# Extrapol supcrt92 +# Ref RH98, Hel+09 + +KerogenC515 + C515H596O72 + 628 O2 = 515 CO2 + 298 H2O + log_k 48112.16 + -delta_H -65346.703 kcal/mol + -analytic 104660.55 -244.27 0 0 0 0.183 +# Range 0-350 + -Vm 6989.3 +# Extrapol supcrt92 +# Ref RH98, Hel+09 + +Kyanite + Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O + log_k 15.6740 + -delta_H -230.919 kJ/mol +# deltafH -616.897 kcal/mol + -analytic -7.3335e1 -3.2853e-2 1.2166e4 2.3412e1 1.8986e2 +# Range 0-175 + -Vm 44.09 +# Extrapol supcrt92 +# Ref HDN+78 + +Larnite + Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O + log_k 38.4665 + -delta_H -227.061 kJ/mol +# deltafH -551.74 kcal/mol + -analytic 2.6900e1 -2.1833e-3 1.0900e4 -9.5257 -7.2537e4 +# Range 0-300 + -Vm 51.6 # HDN+78 +# Extrapol Cp integration +# Ref 82sar/bar + +Lawrencite + FeCl2 = Fe+2 + 2 Cl- + log_k 9.0945 + -delta_H -84.7665 kJ/mol +# deltafH -341.65 kJ/mol + -analytic -2.2798e2 -8.1819e-2 9.2620e3 9.3097e1 1.4459e2 +# Range 0-300 + -Vm 40.31 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Lawsonite + CaAl2Si2O7(OH)2:H2O + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 6 H2O + log_k 22.2132 + -delta_H -244.806 kJ/mol +# deltafH -1158.1 kcal/mol + -analytic 1.3995e1 -1.7668e-2 1.0119e4 -8.3100 1.5789e2 +# Range 0-350 + -Vm 101.32 +# Extrapol supcrt92 +# Ref HDN+78 + +Li + Li + H+ +0.25 O2 = 0.5 H2O + Li+ + log_k 72.7622 + -delta_H -418.339 kJ/mol +# deltafH 0 kJ/mol + -analytic -1.0227e2 -1.8118e-2 2.6262e4 3.8056e1 -1.6166e5 +# Range 0-300 + -Vm 13.017 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Lime + CaO + 2 H+ = Ca+2 + H2O + log_k 32.5761 + -delta_H -193.832 kJ/mol +# deltafH -151.79 kcal/mol + -analytic -7.2686e1 -1.7654e-2 1.2199e4 2.8128e1 1.9037e2 +# Range 0-350 + -Vm 16.764 +# Extrapol supcrt92 +# Ref HDN+78 + +Linnaeite + Co3S4 + 4 H+ = Co+2 + 2 Co+3 + 4 HS- + log_k -106.9017 + -delta_H 420.534 kJ/mol +# deltafH -85.81 kcal/mol + -analytic -6.0034e2 -2.0179e-1 -9.2145e3 2.3618e2 -1.4361e2 +# Range 0-300 + -Vm 63.55 # Webmineral.com +# Extrapol Cp integration +# Ref 78vau/cra + +Lizardite + Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O + log_k 30.560 + -analytic 7.886e1 -2.108e-1 0 0 0 1.637e-4 +# Range 0-300 + -Vm 107.31 +# Extrapol supcrt92 +# Ref Wilson+06 + +Lopezite + K2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 K+ + log_k -17.4366 + -delta_H 81.9227 kJ/mol +# deltafH -493.003 kcal/mol + -analytic 7.8359e1 -2.2908e-2 -9.3812e3 -2.3245e1 -1.5933e2 +# Range 0-200 + -Vm 109.93 # thermo.com.V8.R6+.tdat +# Extrapol Constant H Approx +# Ref 76del/hal + +Magnesiochromite + MgCr2O4 + 8 H+ = Mg+2 + 2 Cr+3 + 4 H2O + log_k 21.6927 + -delta_H -302.689 kJ/mol +# deltafH -1783.6 kJ/mol + -analytic -1.7376e2 -8.7429e-3 2.1600e4 5.0762e1 3.6685e2 +# Range 0-200 + -Vm 43.564 # thermo.com.V8.R6+.tdat +# Extrapol Constant H Approx +# Ref WEP+82 + +Magnesite + MgCO3 + H+ = HCO3- + Mg+2 + log_k 2.2936 + -delta_H -44.4968 kJ/mol +# deltafH -265.63 kcal/mol + -analytic -1.6665e2 -4.9469e-2 6.4344e3 6.5506e1 1.0045e2 +# Range 0-350 + -Vm 28.018 +# Extrapol supcrt92 +# Ref HDN+78 + +Magnetite + Fe3O4 + 8 H+ = Fe+2 + 2 Fe+3 + 4 H2O + log_k 10.4724 + -delta_H -216.597 kJ/mol +# deltafH -267.25 kcal/mol + -analytic -3.0510e2 -7.9919e-2 1.8709e4 1.1178e2 2.9203e2 +# Range 0-350 + -Vm 44.524 +# Extrapol supcrt92 +# Ref HDN+78 + +Malachite + Cu2CO3(OH)2 + 3 H+ = HCO3- + 2 Cu+2 + 2 H2O + log_k 5.9399 + -delta_H -76.2827 kJ/mol +# deltafH -251.9 kcal/mol + -analytic -2.7189e2 -6.9454e-2 1.1451e4 1.0511e2 1.7877e2 +# Range 0-350 + -Vm 54.86 +# Extrapol supcrt92 +# Ref HDN+78 + +Manganosite + MnO + 2 H+ = H2O + Mn+2 + log_k 17.9240 + -delta_H -121.215 kJ/mol +# deltafH -92.07 kcal/mol + -analytic -8.4114e1 -1.8490e-2 8.7792e3 3.1561e1 1.3702e2 +# Range 0-350 + -Vm 13.221 +# Extrapol supcrt92 +# Ref HDN+78 + +Margarite + CaAl4Si2O10(OH)2 + 14 H+ = Ca+2 + 2 SiO2 + 4 Al+3 + 8 H2O + log_k 41.0658 + -delta_H -522.192 kJ/mol +# deltafH -1485.8 kcal/mol + -analytic -2.3138e2 -8.2788e-2 3.0154e4 7.9148e1 4.7060e2 +# Range 0-350 + -Vm 129.4 +# Extrapol supcrt92 +# Ref HDN+78 differ by 3.3 log K at 0C, 1.1 log K at 350C + +Maximum_Microcline + KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 + log_k -0.2753 + -delta_H -23.9408 kJ/mol +# deltafH -949.188 kcal/mol + -analytic -9.4387 1.3561e-2 1.2656e4 -7.4925 -1.6795e6 +# Range 0-350 + -Vm 108.741 +# Extrapol supcrt92 +# Ref HDN+78 + +Mayenite + Ca12Al14O33 + 66 H+ = 12 Ca+2 + 14 Al+3 + 33 H2O + log_k 494.2199 + -delta_H -4056.77 kJ/mol +# deltafH -4644 kcal/mol + -analytic -1.4778e3 -2.9898e-1 2.4918e5 4.9518e2 4.2319e3 +# Range 0-200 + -Vm 517.41 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +Melanterite + FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O + log_k -2.3490 + -delta_H 11.7509 kJ/mol +# deltafH -3014.48 kJ/mol + -analytic -2.6230e2 -7.2469e-2 6.5854e3 1.0484e2 1.0284e2 +# Range 0-300 + -Vm 146.48 # Marion+08 +# Extrapol Cp integration +# Ref RHF79 + +Merwinite + MgCa3(SiO4)2 + 8 H+ = Mg+2 + 2 SiO2 + 3 Ca+2 + 4 H2O + log_k 68.5140 + -delta_H -430.069 kJ/mol +# deltafH -1090.8 kcal/mol + -analytic -2.2524e2 -4.2525e-2 3.5619e4 7.9984e1 -9.8259e5 +# Range 0-350 + -Vm 104.4 +# Extrapol supcrt92 +# Ref HDN+78 + +Mg + Mg + 2 H+ + 0.5 O2 = H2O + Mg+2 + log_k 122.5365 + -delta_H -745.731 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.5988e1 -1.9356e-2 4.0318e4 2.3862e1 6.2914e2 +# Range 0-300 + -Vm 13.996 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +MgOHCl + MgOHCl + H+ = Cl- + H2O + Mg+2 + log_k 15.9138 + -delta_H -118.897 kJ/mol +# deltafH -191.2 kcal/mol + -analytic -1.6614e2 -4.9715e-2 1.0311e4 6.5578e1 1.6093e2 +# Range 0-300 + -Vm 33.23 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 73bar/kna + +MgSO4 + MgSO4 = Mg+2 + SO4-2 + log_k 4.8781 + -delta_H -90.6421 kJ/mol +# deltafH -1284.92 kJ/mol + -analytic -2.2439e2 -7.9688e-2 9.3058e3 8.9622e1 1.4527e2 +# Range 0-300 + -Vm 45.25 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Millerite + NiS + H+ = HS- + Ni+2 + log_k -8.0345 + -delta_H 12.089 kJ/mol +# deltafH -82.171 kJ/mol + -analytic -1.4848e2 -4.8834e-2 2.6981e3 5.8976e1 4.2145e1 +# Range 0-300 + -Vm 16.89 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Minnesotaite + Fe3Si4O10(OH)2 + 6 H+ = 3 Fe+2 + 4 H2O + 4 SiO2 + log_k 13.9805 + -delta_H -105.211 kJ/mol +# deltafH -1153.37 kcal/mol + -analytic -1.8812e1 1.7261e-2 1.9804e4 -6.4410 -2.0433e6 +# Range 0-300 + -Vm 147.86 # HDN+78 +# Extrapol Cp integration +# Ref 78wol, Wilson+06 differ by 2.6 log K at 0C, 1.6 log K at 350C + +Mirabilite + Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O + log_k -1.1398 + -delta_H 79.4128 kJ/mol +# deltafH -4328 kJ/mol + -analytic -2.1877e2 -3.6692e-3 5.9214e3 8.0361e1 1.0063e2 +# Range 0-200 + -Vm 219.80 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref RHF79 + +Mn + Mn + 2 H+ + 0.5 O2 = H2O + Mn+2 + log_k 82.9505 + -delta_H -500.369 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.5558e1 -2.0429e-2 2.7571e4 2.5098e1 4.3024e2 +# Range 0-300 + -Vm 7.354 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Mn(OH)2(am) + Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O + log_k 15.3102 + -delta_H -97.1779 kJ/mol +# deltafH -695.096 kJ/mol + -analytic -7.8518e1 -7.5357e-3 8.0198e3 2.7955e1 1.3621e2 +# Range 0-200 + -Vm 22.36 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +MnCl2:2H2O + MnCl2:2H2O = Mn+2 + 2 Cl- + 2 H2O + log_k 4.0067 + -delta_H -34.4222 kJ/mol +# deltafH -1092.01 kJ/mol + -analytic -6.2823e1 -2.3959e-2 2.9931e3 2.5834e1 5.0850e1 +# Range 0-200 + -Vm 71.12 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +MnCl2:4H2O + MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O + log_k 2.7563 + -delta_H -10.7019 kJ/mol +# deltafH -1687.41 kJ/mol + -analytic -1.1049e2 -2.3376e-2 4.0458e3 4.3097e1 6.8742e1 +# Range 0-200 + -Vm 98.46 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +MnCl2:H2O + MnCl2:H2O = H2O + Mn+2 + 2 Cl- + log_k 5.5517 + -delta_H -50.8019 kJ/mol +# deltafH -789.793 kJ/mol + -analytic -4.5051e1 -2.5923e-2 2.8739e3 1.9674e1 4.8818e1 +# Range 0-200 + -Vm 42.27 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +MnSO4 + MnSO4 = Mn+2 + SO4-2 + log_k 2.6561 + -delta_H -64.8718 kJ/mol +# deltafH -1065.33 kJ/mol + -analytic -2.3088e2 -8.2694e-2 8.1653e3 9.3256e1 1.2748e2 +# Range 0-300 + -Vm 46.46 # gfw/density +# Extrapol Cp integration +# Ref RHF79 + +Mo + Mo + 1.5 O2 + H2O = MoO4-2 + 2 H+ + log_k 109.3230 + -delta_H -693.845 kJ/mol +# deltafH 0 kJ/mol + -analytic -2.0021e2 -8.3006e-2 4.1629e4 8.0219e1 -3.4570e5 +# Range 0-300 + -Vm 9.387 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Molysite + FeCl3 = Fe+3 + 3 Cl- + log_k 13.5517 + -delta_H -151.579 kJ/mol +# deltafH -399.24 kJ/mol + -analytic -3.1810e2 -1.2357e-1 1.3860e4 1.3010e2 2.1637e2 +# Range 0-300 + -Vm 55.86 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Monohydrocalcite + CaCO3:H2O + H+ = Ca+2 + H2O + HCO3- + log_k 2.6824 + -delta_H -20.5648 kJ/mol +# deltafH -1498.29 kJ/mol + -analytic -7.2614e1 -1.7217e-2 3.1850e3 2.8185e1 5.4111e1 +# Range 0-200 + -Vm 49.62 # Webmineral.com +# Extrapol Constant H approx +# Ref RHF79 + +Monticellite + CaMgSiO4 + 4 H+ = Ca+2 + Mg+2 + SiO2 + 2 H2O + log_k 29.5852 + -delta_H -195.711 kJ/mol +# deltafH -540.8 kcal/mol + -analytic 1.5730e1 -3.5567e-3 9.0789e3 -6.3007 1.4166e2 +# Range 0-300 + -Vm 51.47 +# Extrapol supcrt92 +# Ref HDN+78 + +Montmor-Ca + Ca.175Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.175 Ca+2 + 0.35 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2 + log_k 2.4952 + -delta_H -100.154 kJ/mol +# deltafH -1361.5 kcal/mol + -analytic 2.459e1 -9.080e-2 0 0 0 5.223e-5 +# Range 0-300 + -Vm 136.007 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 88db 3 match + +Montmor-K + K.35Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.35 K+ + 0.35 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2 + log_k 2.1423 + -delta_H -88.184 kJ/mol +# deltafH -1362.83 kcal/mol + -analytic 2.022e1 -7.624e-2 0 0 0 4.102e-5 +# Range 0-300 + -Vm 140.140 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 88db 3 match + +Montmor-Mg + Mg.525Al1.65Si4O10(OH)2 + 6 H+ = 0.525 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2 + log_k 2.3879 + -delta_H -102.608 kJ/mol +# deltafH -1357.87 kcal/mol + -analytic 2.381e1 -9.031e-2 0 0 0 5.203e-5 +# Range 0-300 + -Vm 135.042 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 88db 3 match + +Montmor-Na + Na.35Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.35 Mg+2 + 0.35 Na+ + 1.65 Al+3 + 4 H2O + 4 SiO2 + log_k 2.4844 + -delta_H -93.2165 kJ/mol +# deltafH -1360.69 kcal/mol + -analytic 2.348e1 -8.604e-2 0 0 0 4.951e-5 +# Range 0-300 + -Vm 137.449 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 88db 3 match, but differ from Wilson+06 by 3.4 log K at 0C, 1.7 log K at 300C + +Morenosite + NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O + log_k -2.0140 + -delta_H 12.0185 kJ/mol +# deltafH -2976.46 kJ/mol + -analytic -2.6654e2 -7.2132e-2 6.7983e3 1.0636e2 1.0616e2 +# Range 0-300 + -Vm 144.17 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Muscovite + KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 SiO2 + 6 H2O + log_k 13.5858 + -delta_H -243.224 kJ/mol +# deltafH -1427.41 kcal/mol + -analytic 3.3085e1 -1.2425e-2 1.2477e4 -2.0865e1 -5.4692e5 +# Range 0-350 + -Vm 140.71 +# Extrapol supcrt92 +# Ref HDN+78 + +Na + Na + H+ + 0.25 O2 = 0.5 H2O + Na+ + log_k 67.3804 + -delta_H -380.185 kJ/mol +# deltafH 0 kJ/mol + -analytic -4.0458e1 -8.7899e-3 2.1223e4 1.5927e1 -1.2715e4 +# Range 0-300 + -Vm 23.812 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Na2CO3 + Na2CO3 + H+ = HCO3- + 2 Na+ + log_k 11.1822 + -delta_H -39.8526 kJ/mol +# deltafH -1130.68 kJ/mol + -analytic -1.5495e2 -4.3374e-2 6.4821e3 6.3571e1 1.0119e2 +# Range 0-300 + -Vm 41.86 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Na2CO3:7H2O + Na2CO3:7H2O + H+ = HCO3- + 2 Na+ + 7 H2O + log_k 9.9459 + -delta_H 27.7881 kJ/mol +# deltafH -3199.19 kJ/mol + -analytic -2.0593e2 -3.4509e-3 8.1601e3 7.6594e1 1.3864e2 +# Range 0-200 + -Vm 153.71 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Na2Cr2O7 + Na2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 Na+ + log_k -10.1597 + -delta_H 21.9702 kJ/mol +# deltafH -473 kcal/mol + -analytic 4.4885e1 -2.4919e-2 -5.0321e3 -1.2430e1 -8.5468e1 +# Range 0-200 + -Vm 103.96 # gfw/density +# Extrapol Constant H approx +# Ref 76del/hal + +Na2CrO4 + Na2CrO4 = CrO4-2 + 2 Na+ + log_k 2.9103 + -delta_H -19.5225 kJ/mol +# deltafH -320.8 kcal/mol + -analytic 5.4985 -9.9008e-3 1.0510e2 +# Range 0-200 + -Vm 59.48 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 76del/hal + +Na2O + Na2O + 2 H+ = H2O + 2 Na+ + log_k 67.4269 + -delta_H -351.636 kJ/mol +# deltafH -99.14 kcal/mol + -analytic -6.3585e1 -8.4695e-3 2.0923e4 2.5601e1 3.2651e2 +# Range 0-350 + -Vm 25 +# Extrapol supcrt92 +# Ref HDN+78 + +Na2SiO3 + Na2SiO3 + 2 H+ = H2O + SiO2 + 2 Na+ + log_k 22.2418 + -delta_H -82.7093 kJ/mol +# deltafH -373.19 kcal/mol + -analytic -3.4928e1 5.6905e-3 1.0284e4 1.1197e1 -6.0134e5 +# Range 0-300 + -Vm 50.86 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 73bar/kna + +Na2U2O7 + Na2U2O7 + 6 H+ = 2 Na+ + 2 UO2+2 + 3 H2O + log_k 22.5917 + -delta_H -172.314 kJ/mol +# deltafH -3203.8 kJ/mol + -analytic -8.6640e1 -1.0903e-2 1.1841e4 2.9406e1 1.8479e2 +# Range 0-300 + -Vm 95.34 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 92gre/fug + +NaFeO2 + NaFeO2 + 4 H+ = Fe+3 + Na+ + 2 H2O + log_k 19.8899 + -delta_H -163.339 kJ/mol +# deltafH -698.218 kJ/mol + -analytic -7.0047e1 -9.6226e-3 1.0647e4 2.3071e1 1.8082e2 +# Range 0-200 + -Vm 33.48 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +NaUO3 + NaUO3 + 2 H+ = H2O + Na+ + UO2+ + log_k 8.3371 + -delta_H -56.365 kJ/mol +# deltafH -1494.9 kJ/mol + -analytic -3.6363e1 7.0505e-4 4.5359e3 1.1828e1 7.0790e1 +# Range 0-300 + -Vm 42.56 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +Nahcolite + NaHCO3 = HCO3- + Na+ + log_k -0.1118 + -delta_H 17.0247 kJ/mol +# deltafH -226.4 kcal/mol + -analytic -2.2282e2 -5.9693e-2 5.4887e3 8.9744e1 8.5712e1 +# Range 0-300 + -Vm 38.62 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 73bar/kna + +Nantokite + CuCl = Cl- + Cu+ + log_k -6.7623 + -delta_H 41.9296 kJ/mol +# deltafH -137.329 kJ/mol + -analytic -2.2442e1 -1.1201e-2 -1.8709e3 1.0221e1 -3.1763e1 +# Range 0-200 + -Vm 23.92 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Natron + Na2CO3:10H2O + H+ = HCO3- + 2 Na+ + 10 H2O + log_k 9.6102 + -delta_H 50.4781 kJ/mol +# deltafH -4079.39 kJ/mol + -analytic -1.9981e2 -2.9247e-2 5.2937e3 8.0973e1 8.2662e1 +# Range 0-300 + -Vm 195.99 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Natrosilite + Na2Si2O5 + 2 H+ = H2O + 2 Na+ + 2 SiO2 + log_k 18.1337 + -delta_H -51.7686 kJ/mol +# deltafH -590.36 kcal/mol + -analytic -2.7628e1 1.6865e-2 1.3302e4 4.2356 -1.2828e6 +# Range 0-300 + -Vm 72.57 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 77bar/kna + +Nepheline + NaAlSiO4 + 4 H+ = Al+3 + Na+ + SiO2 + 2 H2O + log_k 13.8006 + -delta_H -135.068 kJ/mol +# deltafH -500.241 kcal/mol + -analytic -2.4856e1 -8.8171e-3 8.5653e3 6.0904 -2.2786e5 +# Range 0-350 + -Vm 54.16 +# Extrapol supcrt92 +# Ref HDN+78 + +Nesquehonite + MgCO3:3H2O + H+ = HCO3- + Mg+2 + 3 H2O + log_k 4.9955 + -delta_H -36.1498 kJ/mol +# deltafH -472.576 kcal/mol + -analytic 1.3771e2 -6.0397e-2 -3.5049e4 -1.8831e1 4.4213e6 +# Range 0-50 + -Vm 74.79 +# Extrapol supcrt92 +# Ref HDN+78 + +NH4Cl + NH4Cl = NH4+ + Cl- + log_k 1.3252 + -analytic -3.078 1.550e-2 0 0 0 -3.451e-6 +# Range 0-30 + -Vm 34.96 +# Extrapol Marion+12 +# Ref Marion+12, WangLi11 match + +NH4-feldspar # Buddingtonite (sometimes with +0.5 H2O, especially at low temp) + NH4AlSi3O8 + 4H+ = NH4+ + Al+3 + 3 SiO2 + 2 H2O + log_k -2.7243 + -analytic -7.434e1 3.080e-1 0 0 0 -2.270e-4 +# Range 25-325 + -Vm 114.78 # Webmineral.com (Hovis04: 109.08-112.23) +# Extrapol N17 +# Ref Wat81 + +NH4HCO3 + NH4HCO3 = NH4+ + HCO3- + log_k -0.0207 + -analytic -1.587e1 9.703e-2 0 0 0 -1.472e-4 +# Range 0-40 + -Vm 50.04 +# Extrapol Marion+12 +# Ref Marion+12 + +NH4-muscovite # Tobelite + NH4Al3Si3O10(OH)2 + 10 H+ = NH4+ + 3 Al+3 + 3 SiO2 + 6 H2O + log_k 6.8109 + -analytical -6.638e1 3.170e-1 0 0 0 -2.386e-4 +# Range 25-325 + -Vm 146.07 # Hovis04 +# Extrapol N17 +# Ref Wat81 + +Ni + Ni + 2 H+ + 0.5 O2 = H2O + Ni+2 + log_k 50.9914 + -delta_H -333.745 kJ/mol +# deltafH 0 kcal/mol + -analytic -5.8308e1 -2.0133e-2 1.8444e4 2.1590e1 2.8781e2 +# Range 0-350 + -Vm 6.588 +# Extrapol supcrt92 +# Ref HDN+78 + +Ni(OH)2 + Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O + log_k 12.7485 + -delta_H -95.6523 kJ/mol +# deltafH -529.998 kJ/mol + -analytic -6.5279e1 -5.9499e-3 7.3471e3 2.2290e1 1.2479e2 +# Range 0-200 + -Vm 22.34 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Ni2SiO4 + Ni2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Ni+2 + log_k 14.3416 + -delta_H -127.629 kJ/mol +# deltafH -341.705 kcal/mol + -analytic -4.0414e1 -1.1194e-2 9.6515e3 1.2026e1 -3.6336e5 +# Range 0-300 + -Vm 42.61 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +NiCl2 + NiCl2 = Ni+2 + 2 Cl- + log_k 8.6113 + -delta_H -82.7969 kJ/mol +# deltafH -305.336 kJ/mol + -analytic -1.2416 -2.3139e-2 2.6529e3 3.1696 4.5052e1 +# Range 0-200 + -Vm 36.70 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +NiCl2:2H2O + NiCl2:2H2O = Ni+2 + 2 Cl- + 2 H2O + log_k 3.9327 + -delta_H -37.6746 kJ/mol +# deltafH -922.135 kJ/mol + -analytic -4.8814e1 -2.2602e-2 2.5951e3 2.0518e1 4.4086e1 +# Range 0-200 + -Vm 64.07 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +NiSO4 + NiSO4 = Ni+2 + SO4-2 + log_k 5.3197 + -delta_H -90.5092 kJ/mol +# deltafH -873.066 kJ/mol + -analytic -1.8878e2 -7.6403e-2 7.9412e3 7.6866e1 1.2397e2 +# Range 0-300 + -Vm 42.05 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +NiSO4:6H2O(alpha) + NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O + log_k -2.0072 + -delta_H 4.37983 kJ/mol +# deltafH -2682.99 kJ/mol + -analytic -1.1937e2 -1.3785e-2 4.1543e3 4.3454e1 7.0587e1 +# Range 0-200 + -Vm 126.6 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Nickelbischofite + NiCl2:6H2O = Ni+2 + 2 Cl- + 6 H2O + log_k 3.1681 + -delta_H 0.064088 kJ/mol +# deltafH -2103.23 kJ/mol + -analytic -1.4340e2 -2.1257e-2 5.1858e3 5.4759e1 8.8112e1 +# Range 0-200 + -Vm 123.15 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Ningyoite + CaUP2O8:2H2O + 2 H+ = Ca+2 + U+4 + 2 H2O + 2 HPO4-2 + log_k -29.7931 + -delta_H -36.4769 kJ/mol +# deltafH -1016.65 kcal/mol + -analytic -1.0274e2 -4.9041e-2 1.7779e3 3.2973e1 3.0227e1 +# Range 0-200 + -Vm 116.77 # Webmineral.com +# Extrapol Constant H approx +# Ref 78lan + +Niter + KNO3 = K+ + NO3- + log_k -0.2061 + -delta_H 35.4794 kJ/mol +# deltafH -494.46 kJ/mol + -analytic -6.5607e1 -2.8165e-2 -4.0131e2 3.0361e1 -6.2425 +# Range 0-300 + -Vm 48.04 # Marion+05 +# Extrapol Cp integration +# Ref RHF79 + +Nontronite-Ca + Ca.175Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O + log_k -11.5822 + -delta_H -38.138 kJ/mol +# deltafH -1166.7 kcal/mol + -analytic 3.697 -4.892e-2 0 0 0 1.489e-5 +# Range 0-300 + -Vm 137.780 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 2.6 log K at 0C, 0.2 log K at 300C + +Nontronite-K + K.35Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.35 Al+3 + 0.35 K+ + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O + log_k -11.8648 + -delta_H -26.5822 kJ/mol +# deltafH -1167.93 kcal/mol + -analytic -1.959 -3.115e-2 0 0 0 1.139e-6 +# Range 0-300 + -Vm 141.913 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 1.1 log K at 0C, 0.5 log K at 300C + +Nontronite-Mg + Mg.175Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.175 Mg+2 + 0.35 Al+3 + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O + log_k -11.6200 + -delta_H -41.1779 kJ/mol +# deltafH -1162.93 kcal/mol + -analytic 2.476 -4.730e-2 0 0 0 1.382e-5 +# Range 0-300 + -Vm 136.815 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol + +Nontronite-Na + Na.35Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.35 Al+3 + 0.35 Na+ + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O + log_k -11.5263 + -delta_H -31.5687 kJ/mol +# deltafH -1165.8 kcal/mol + -analytic 1.106 -4.045e-2 0 0 0 9.229e-6 +# Range 0-300 + -Vm 139.221 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 1.7 log K at 0C, 0.2 log K at 300C + +Okenite + CaSi2O4(OH)2:H2O + 2 H+ = Ca+2 + 2 SiO2 + 3 H2O + log_k 10.3816 + -delta_H -19.4974 kJ/mol +# deltafH -749.641 kcal/mol + -analytic -7.7353e1 1.5091e-2 1.3023e4 2.1337e1 -1.1831e6 +# Range 0-300 + -Vm 94.77 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +P + P + 1.5 H2O + 1.25 O2 = HPO4-2 + 2 H+ + log_k 132.1032 + -delta_H -848.157 kJ/mol +# deltafH 0 kJ/mol + -analytic -9.2727e1 -6.8342e-2 4.3465e4 4.0156e1 6.7826e2 +# Range 0-300 + -Vm 17.2 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Paragonite + NaAl3Si3O10(OH)2 + 10 H+ = Na+ + 3 Al+3 + 3 SiO2 + 6 H2O + log_k 17.5220 + -delta_H -275.056 kJ/mol +# deltafH -1416.96 kcal/mol + -analytic 3.5507e1 -1.0720e-2 1.3519e4 -2.2283e1 -4.5657e5 +# Range 0-350 + -Vm 132.53 +# Extrapol supcrt92 +# Ref HDN+78, differ by 2.5 log K at 0C, 0.6 log K at 350C, but match Wilson+06 + +Pargasite + NaCa2Al3Mg4Si6O22(OH)2 + 22 H+ = Na+ + 2 Ca+2 + 3 Al+3 + 4 Mg+2 + 6 SiO2 + 12 H2O + log_k 101.9939 + -delta_H -880.205 kJ/mol +# deltafH -3016.62 kcal/mol + -analytic -6.7889e1 -3.7817e-2 5.0493e4 9.2705 -1.0163e6 +# Range 0-350 + -Vm 273.5 +# Extrapol supcrt92 +# Ref HDN+78 + +Periclase + MgO + 2 H+ = H2O + Mg+2 + log_k 21.3354 + -delta_H -150.139 kJ/mol +# deltafH -143.8 kcal/mol + -analytic -8.8465e1 -1.8390e-2 1.0414e4 3.2469e1 1.6253e2 +# Range 0-350 + -Vm 11.248 +# Extrapol supcrt92 +# Ref HDN+78 + +Petalite + LiAlSi4O10 + 4 H+ = Al+3 + Li+ + 2 H2O + 4 SiO2 + log_k -3.8153 + -delta_H -13.1739 kJ/mol +# deltafH -4886.15 kJ/mol + -analytic -6.6355 2.4316e-2 1.5949e4 -1.3341e1 -2.2265e6 +# Range 0-300 + -Vm 128.4 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Phlogopite + KAlMg3Si3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Mg+2 + 3 SiO2 + 6 H2O + log_k 37.4400 + -delta_H -310.503 kJ/mol +# deltafH -1488.07 kcal/mol + -analytic -8.7730e1 -1.7253e-2 2.3748e4 2.4465e1 -8.9045e5 +# Range 0-350 + -Vm 149.66 +# Extrapol supcrt92 +# Ref HDN+78 + +Polydymite + Ni3S4 + 2 H+ = S2-2 + 2 HS- + 3 Ni+2 + log_k -48.9062 +# deltafH -78.014 kcal/mol + -analytic -1.8030e1 -4.6945e-2 -1.1557e4 8.8339 -1.9625e2 +# Range 0-200 + -Vm 64.14 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 78vau/cra + +Portlandite + Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O + log_k 22.5552 + -delta_H -128.686 kJ/mol +# deltafH -986.074 kJ/mol + -analytic -8.3848e1 -1.8373e-2 9.3154e3 3.2584e1 1.4538e2 +# Range 0-300 + -Vm 33.056 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Prehnite + Ca2Al2Si3O10(OH)2 + 10 H+ = 2 Al+3 + 2 Ca+2 + 3 SiO2 + 6 H2O + log_k 32.9305 + -delta_H -311.875 kJ/mol +# deltafH -1481.65 kcal/mol + -analytic -3.5763e1 -2.1396e-2 2.0167e4 6.3554 -7.4967e5 +# Range 0-350 + -Vm 140.33 +# Extrapol supcrt92 +# Ref HDN+78 + +Pseudowollastonite + CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2 + log_k 13.9997 + -delta_H -79.4625 kJ/mol +# deltafH -388.9 kcal/mol + -analytic 2.6691e1 6.3323e-3 5.5723e3 -1.1822e1 -3.6038e5 +# Range 0-300 + -Vm 40.08 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 77bar/kna + +Pyridine + C5H5N + 6.25 O2 = 5 CO2 + 2.5 H2O + 0.5 N2 + log_k 490.7474 + -delta_H -669.9574 kcal/mol + -analytic 1071.04 -2.50773 0 0 0 0.00188 +# Range 0-350 + -Vm 64.4 +# Extrapol supcrt92 +# Ref Hel+98 + +Pyrite + FeS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Fe+2 + 1.75 HS- + log_k -24.6534 + -delta_H 109.535 kJ/mol +# deltafH -41 kcal/mol + -analytic -2.4195e2 -8.7948e-2 -6.2911e2 9.9248e1 -9.7454 +# Range 0-350 + -Vm 23.94 +# Extrapol supcrt92 +# Ref HDN+78 + +Pyrolusite + MnO2 = 0.5 Mn+2 + 0.5 MnO4-2 + log_k -17.6439 + -delta_H 83.3804 kJ/mol +# deltafH -520.031 kJ/mol + -analytic -1.1541e2 -4.1665e-2 -1.8960e3 4.7094e1 -2.9551e1 +# Range 0-300 + -Vm 18.38 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Pyrophyllite + Al2Si4O10(OH)2 + 6 H+ = 2 Al+3 + 4 H2O + 4 SiO2 + log_k 0.4397 + -delta_H -102.161 kJ/mol +# deltafH -1345.31 kcal/mol + -analytic 1.1066e1 1.2707e-2 1.6417e4 -1.9596e1 -1.8791e6 +# Range 0-350 + -Vm 126.6 +# Extrapol supcrt92 +# Ref HDN+78, Wilson+06 match + +Pyrrhotite + FeS + H+ = Fe+2 + HS- + log_k -3.7193 + -delta_H -7.9496 kJ/mol +# deltafH -24 kcal/mol + -analytic -1.5785e2 -5.2258e-2 3.9711e3 6.3195e1 6.2012e1 +# Range 0-350 + -Vm 18.2 +# Extrapol supcrt92 +# Ref HDN+78 + +Quartz + SiO2 = SiO2 + log_k -3.9993 + -delta_H 32.949 kJ/mol +# deltafH -217.65 kcal/mol + -analytic 7.7698e-2 1.0612e-2 3.4651e3 -4.3551 -7.2138e5 +# Range 0-350 + -Vm 22.68 +# Extrapol supcrt92 +# Ref HDN+78 + +Rankinite + Ca3Si2O7 + 6 H+ = 2 SiO2 + 3 Ca+2 + 3 H2O + log_k 51.9078 + -delta_H -302.089 kJ/mol +# deltafH -941.7 kcal/mol + -analytic -9.6393e1 -1.6592e-2 2.4832e4 3.2541e1 -9.4630e5 +# Range 0-300 + -Vm 96.13 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 77bar/kna + +Rhodochrosite + MnCO3 + H+ = HCO3- + Mn+2 + log_k -0.1928 + -delta_H -21.3426 kJ/mol +# deltafH -212.521 kcal/mol + -analytic -1.6195e2 -4.9344e-2 5.0937e3 6.4402e1 7.9531e1 +# Range 0-350 + -Vm 31.075 +# Extrapol supcrt92 +# Ref HDN+78 + +Rhodonite + MnSiO3 + 2 H+ = H2O + Mn+2 + SiO2 + log_k 9.7301 + -delta_H -64.7121 kJ/mol +# deltafH -1319.42 kJ/mol + -analytic 2.0585e1 4.9941e-3 4.5816e3 -9.8212 -3.0658e5 +# Range 0-300 + -Vm 35.87 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Ripidolite + Mg3Fe2Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 2 Fe+2 + 3 Mg+2 + 3 SiO2 + 12 H2O + log_k 60.9638 + -delta_H -572.472 kJ/mol +# deltafH -1947.87 kcal/mol + -analytic 2.122e2 -6.025e-1 0 0 0 4.579e-4 +# Range 0-300 + -Vm 208.614 +# Extrapol supcrt92 +# Ref Catalano13 + +Rutherfordine + UO2CO3 + H+ = HCO3- + UO2+2 + log_k -4.1064 + -delta_H -19.4032 kJ/mol +# deltafH -1689.53 kJ/mol + -analytic -8.8224e1 -3.1434e-2 2.6675e3 3.4161e1 4.1650e1 +# Range 0-300 + -Vm 57.90 # Webmineral.com +# Extrapol Cp integration +# Ref 92gre/fug + +Rutile + TiO2 + 2 H2O = Ti(OH)4 + log_k -9.6452 +# deltafH -226.107 kcal/mol + -Vm 18.82 +# Ref RHF79 + +S + S + H2O = 0.5 O2 + H+ + HS- + log_k -45.0980 + -delta_H 263.663 kJ/mol +# deltafH 0 kJ/mol + -analytic -8.8928e1 -2.8454e-2 -1.1516e4 3.6747e1 -1.7966e2 +# Range 0-300 + -Vm 15.511 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Saleeite + Mg(UO2)2(PO4)2 + 2 H+ = Mg+2 + 2 HPO4-2 + 2 UO2+2 + log_k -19.4575 + -delta_H -110.816 kJ/mol +# deltafH -1189.61 kcal/mol + -analytic -6.0028e1 -4.4391e-2 3.9168e3 1.6428e1 6.6533e1 +# Range 0-200 + -Vm 285.77 # Webmineral.com +# Extrapol Constant H approx +# Ref 78lan + +Sanidine_high + KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 + log_k 0.9239 + -delta_H -35.0284 kJ/mol +# deltafH -946.538 kcal/mol + -analytic -3.4889 1.4495e-2 1.2856e4 -9.8978 -1.6572e6 +# Range 0-350 + -Vm 109.008 +# Extrapol supcrt92 +# Ref HDN+78 + +Saponite-Fe-Ca + Ca.175Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 20.3624 + -analytic 5.992e1 -1.681e-1 0 0 0 1.174e-4 +# Range 0-300 + -Vm 143.506 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Fe-Fe + Fe3.175Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 3.175 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 18.9359 + -analytic 5.762e1 -1.630e-1 0 0 0 1.099e-4 +# Range 0-300 + -Vm 142.672 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Fe-K + K.35Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 K+ + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 18.7937 + -analytic 5.427e1 -1.504e-1 0 0 0 1.037e-4 +# Range 0-300 + -Vm 147.639 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Fe-Mg + Mg.175Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Mg+2 + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 19.5290 + -analytic 5.870e1 -1.665e-1 0 0 0 1.163e-4 +# Range 0-300 + -Vm 142.541 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Fe-Na + Na.35Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Na+ + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 19.7977 + -analytic 5.733e1 -1.597e-1 0 0 0 1.117e-4 +# Range 0-300 + -Vm 144.947 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Mg-Ca + Ca.175Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 26.2900 + -delta_H -207.971 kJ/mol +# deltafH -1436.51 kcal/mol + -analytic 8.088e1 -2.233e-1 0 0 0 1.655e-4 +# Range 0-300 + -Vm 141.250 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol match + +Saponite-Mg-Fe + Fe.175Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Fe+2 + 0.35 Al+3 + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 27.6789 + -analytic 7.825e1 -2.180e-1 0 0 0 1.612e-4 +# Range 0-300 + -Vm 140.416 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Mg-K + K.35Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 0.35 K+ + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 26.0075 + -delta_H -196.402 kJ/mol +# deltafH -1437.74 kcal/mol + -analytic 7.522e1 -2.055e-1 0 0 0 1.517e-4 +# Range 0-300 + -Vm 145.383 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 1.7 log K at 0C, 0.7 log K at 300C + +Saponite-Mg-Mg + Mg3.175Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 3.175 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 26.2523 + -delta_H -210.822 kJ/mol +# deltafH -1432.79 kcal/mol + -analytic 7.965e1 -2.217e-1 0 0 0 1.644e-4 +# Range 0-300 + -Vm 140.285 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 2.2 log K at 0C, 0.6 log K at 300C + +Saponite-Mg-Na + Na.35Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 0.35 Na+ + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 26.3459 + -delta_H -201.401 kJ/mol +# deltafH -1435.61 kcal/mol + -analytic 7.829e1 -2.148e-1 0 0 0 1.598e-4 +# Range 0-300 + -Vm 142.691 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 2.4 log K at 0C, 0.7 log K at 300C + +Sc + Sc + 3 H+ + 0.75 O2 = Sc+3 + 1.5 H2O + log_k 167.2700 + -delta_H -1033.87 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.6922e1 -2.9150e-2 5.4559e4 2.4189e1 8.5137e2 +# Range 0-300 + -Vm 15.038 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Scacchite + MnCl2 = Mn+2 + 2 Cl- + log_k 8.7785 + -delta_H -73.4546 kJ/mol +# deltafH -481.302 kJ/mol + -analytic -2.3476e2 -8.2437e-2 9.0088e3 9.6128e1 1.4064e2 +# Range 0-300 + -Vm 42.27 # Webmineral.com +# Extrapol Cp integration +# Ref WEP+82 + +Schoepite + UO3:2H2O + 2 H+ = UO2+2 + 3 H2O + log_k 4.8333 + -delta_H -50.415 kJ/mol +# deltafH -1826.1 kJ/mol + -analytic 1.3645e1 1.0884e-2 2.5412e3 -8.3167e0 3.9649e1 +# Range 0-300 + -Vm 66.08 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 92gre/fug + +Sepiolite + Mg4Si6O15(OH)2:6H2O + 8 H+ = 4 Mg+2 + 6 SiO2 + 11 H2O + log_k 30.4439 + -delta_H -157.339 kJ/mol +# deltafH -2418 kcal/mol + -analytic 1.8690e1 4.7544e-2 2.6765e4 -2.5301e1 -2.6498e6 +# Range 0-350 + -Vm 285.6 +# Extrapol supcrt92 +# Ref HDN+78 + +Si + Si + O2 = SiO2 + log_k 148.9059 + -delta_H -865.565 kJ/mol +# deltafH 0 kJ/mol + -analytic -5.7245e2 -7.6302e-2 8.3516e4 2.0045e2 -2.8494e6 +# Range 0-300 + -Vm 12.056 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Sillimanite + Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O + log_k 16.3080 + -delta_H -238.442 kJ/mol +# deltafH -615.099 kcal/mol + -analytic -7.1610e1 -3.2196e-2 1.2493e4 2.2449e1 1.9496e2 +# Range 0-350 + -Vm 49.9 +# Extrapol supcrt92 +# Ref HDN+78 + +SiO2(am) + SiO2 = SiO2 + log_k -2.7136 + -delta_H 20.0539 kJ/mol +# deltafH -214.568 kcal/mol + -analytic 1.2109 7.0767e-3 2.3634e3 -3.4449 -4.8591e5 +# Range 0-325 + -Vm 29 +# Extrapol supcrt92 +# Ref HDN+78 + +Sm + Sm + 2 H+ + 0.5 O2 = H2O + Sm+2 + log_k 133.1614 + -delta_H -783.944 kJ/mol +# deltafH 0 kJ/mol + -analytic -7.1599e1 -2.0083e-2 4.2693e4 2.7291e1 6.6621e2 +# Range 0-300 + -Vm 19.98 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Smectite-high-Fe-Mg + Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 + 8 H+ = 0.025 Ca+2 + 0.1 Na+ + 0.2 Fe+3 + 0.2 K+ + 0.5 Fe+2 + 1.15 Mg+2 + 1.25 Al+3 + 3.5 SiO2 + 5 H2O + log_k 17.4200 + -delta_H -199.841 kJ/mol +# deltafH -1351.39 kcal/mol + -analytic -9.6102 1.2551e-3 1.8157e4 -7.9862 -1.3005e6 +# Range 0-300 + -Vm 139.07 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 78wol + +Smectite-low-Fe-Mg + Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 + 7 H+ = 0.02 Ca+2 + 0.15 Na+ + 0.16 Fe+3 + 0.2 K+ + 0.29 Fe+2 + 0.9 Mg+2 + 1.25 Al+3 + 3.75 SiO2 + 4.5 H2O + log_k 11.0405 + -delta_H -144.774 kJ/mol +# deltafH -1352.12 kcal/mol + -analytic -1.7003e1 6.9848e-3 1.8359e4 -6.8896 -1.6637e6 +# Range 0-300 + -Vm 139.39 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 78wol + +Smithsonite + ZnCO3 + H+ = HCO3- + Zn+2 + log_k 0.4633 + -delta_H -30.5348 kJ/mol +# deltafH -194.26 kcal/mol + -analytic -1.6452e2 -5.0231e-2 5.5925e3 6.5139e1 8.7314e1 +# Range 0-350 + -Vm 28.275 +# Extrapol supcrt92 +# Ref HDN+78 + +Sphaerocobaltite + CoCO3 + H+ = Co+2 + HCO3- + log_k -0.2331 + -delta_H -30.7064 kJ/mol +# deltafH -171.459 kcal/mol + -analytic -1.5709e2 -4.8957e-2 5.3158e3 6.2075e1 8.2995e1 +# Range 0-300 + -Vm 28.8 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 84sve + +Sphalerite + ZnS + H+ = HS- + Zn+2 + log_k -11.4400 + -delta_H 35.5222 kJ/mol +# deltafH -49 kcal/mol + -analytic -1.5497e2 -4.8953e-2 1.7850e3 6.1472e1 2.7899e1 +# Range 0-350 + -Vm 23.83 +# Extrapol supcrt92 +# Ref HDN+78 + +Spinel + Al2MgO4 + 8 H+ = Mg+2 + 2 Al+3 + 4 H2O + log_k 37.6295 + -delta_H -398.108 kJ/mol +# deltafH -546.847 kcal/mol + -analytic -3.3895e2 -8.3595e-2 2.9251e4 1.2260e2 4.5654e2 +# Range 0-350 + -Vm 39.71 +# Extrapol supcrt92 +# Ref HDN+78 + +Spinel-Co + Co3O4 + 8 H+ = Co+2 + 2 Co+3 + 4 H2O + log_k -6.4852 + -delta_H -126.415 kJ/mol +# deltafH -891 kJ/mol + -analytic -3.2239e2 -8.0782e-2 1.4635e4 1.1755e2 2.2846e2 +# Range 0-300 + -Vm 39.41 # gfw/density +# Extrapol Cp integration +# Ref WEP+82 + +Spodumene + LiAlSi2O6 + 4 H+ = Al+3 + Li+ + 2 H2O + 2 SiO2 + log_k 6.9972 + -delta_H -89.1817 kJ/mol +# deltafH -3054.75 kJ/mol + -analytic -9.8111 2.1191e-3 9.6920e3 -3.0484 -7.8822e5 +# Range 0-300 + -Vm 58.37 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Stilbite + Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O + 8.72 H+ = 0.006 K+ + 0.136 Na+ + 1.019 Ca+2 + 2.18 Al+3 + 6.82 SiO2 + 11.69 H2O + log_k 1.0545 + -delta_H -83.0019 kJ/mol +# deltafH -11005.7 kJ/mol + -analytic -2.4483e1 3.0987e-2 2.8013e4 -1.5802e1 -3.4491e6 +# Range 0-300 + -Vm 333.50 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 90how/joh + +Strengite + FePO4:2H2O + H+ = Fe+3 + HPO4-2 + 2 H2O + log_k -11.3429 + -delta_H -37.107 kJ/mol +# deltafH -1876.23 kJ/mol + -analytic -2.7752e2 -9.4014e-2 7.6862e3 1.0846e2 1.2002e2 +# Range 0-300 + -Vm 65.10 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Sylvite + KCl = Cl- + K+ + log_k 0.8459 + -delta_H 17.4347 kJ/mol +# deltafH -104.37 kcal/mol + -analytic -8.1204e1 -3.3074e-2 8.2819e2 3.6014e1 1.2947e1 +# Range 0-350 + -Vm 37.524 +# Extrapol supcrt92 +# Ref HDN+78 + +Talc + Mg3Si4O10(OH)2 + 6 H+ = 3 Mg+2 + 4 H2O + 4 SiO2 + log_k 21.1383 + -delta_H -148.737 kJ/mol +# deltafH -1410.92 kcal/mol + -analytic 1.1164e1 2.4724e-2 1.9810e4 -1.7568e1 -1.8241e6 +# Range 0-350 + -Vm 136.25 +# Extrapol supcrt92 +# Ref HDN+78, Wilson+06 match + +Tarapacaite + K2CrO4 = CrO4-2 + 2 K+ + log_k -0.4037 + -delta_H 17.8238 kJ/mol +# deltafH -335.4 kcal/mol + -analytic 2.7953e1 -1.0863e-2 -2.7589e3 -6.4154e0 -4.6859e1 +# Range 0-200 + -Vm 70.87 # Webmineral.com +# Extrapol Constant H approx +# Ref 76del/hal + +Tenorite + CuO + 2 H+ = Cu+2 + H2O + log_k 7.6560 + -delta_H -64.5047 kJ/mol +# deltafH -37.2 kcal/mol + -analytic -8.9899e1 -1.8886e-2 6.0346e3 3.3517e1 9.4191e1 +# Range 0-350 + -Vm 12.22 +# Extrapol supcrt92 +# Ref HDN+78 + +Tephroite + Mn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mn+2 + log_k 23.0781 + -delta_H -160.1 kJ/mol +# deltafH -1730.47 kJ/mol + -analytic -3.2440e1 -1.1023e-2 8.8910e3 1.1691e1 1.3875e2 +# Range 0-300 + -Vm 47.52 # Webmineral.com +# Extrapol Cp integration +# Ref WEP+82 + +Th + Th + 4 H+ + O2 = Th+4 + 2 H2O + log_k 209.6028 + -delta_H -1328.56 kJ/mol +# deltafH 0 kJ/mol + -analytic -2.8256e1 -1.1963e-2 6.8870e4 4.2068e0 1.0747e3 +# Range 0-300 + -Vm 19.83 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Th(NO3)4:5H2O + Th(NO3)4:5H2O = Th+4 + 4 NO3- + 5 H2O + log_k 1.7789 + -delta_H -18.1066 kJ/mol +# deltafH -3007.35 kJ/mol + -analytic -1.2480e2 -2.0405e-2 5.1601e3 4.6613e1 8.7669e1 +# Range 0-200 + -Vm 203.62 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Th(SO4)2 + Th(SO4)2 = Th+4 + 2 SO4-2 + log_k -20.3006 + -delta_H -46.1064 kJ/mol +# deltafH -2542.12 kJ/mol + -analytic -8.4525 -3.5442e-2 0 0 -1.1540e5 +# Range 0-200 + -Vm 100.39 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Th2S3 + Th2S3 + 5 H+ + 0.5 O2 = H2O + 2 Th+4 + 3 HS- + log_k 95.2290 + -delta_H -783.243 kJ/mol +# deltafH -1082.89 kJ/mol + -analytic -3.2969e2 -1.1090e-1 4.6877e4 1.2152e2 7.3157e2 +# Range 0-300 + -Vm 71.19 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Th7S12 + Th7S12 + 16 H+ + O2 = 2 H2O + 7 Th+4 + 12 HS- + log_k 204.0740 + -delta_H -1999.4 kJ/mol +# deltafH -4136.58 kJ/mol + -analytic -2.1309e2 -1.4149e-1 9.8550e4 5.2042e1 1.6736e3 +# Range 0-200 + -Vm 248.02 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +ThCl4 + ThCl4 = Th+4 + 4 Cl- + log_k 23.8491 + -delta_H -251.094 kJ/mol +# deltafH -283.519 kcal/mol + -analytic -5.9340 -4.1640e-2 9.8623e3 3.6804 1.6748e2 +# Range 0-200 + -Vm 81.45 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 80lan/her + +ThS2 + ThS2 + 2 H+ = Th+4 + 2 HS- + log_k 10.7872 + -delta_H -175.369 kJ/mol +# deltafH -625.867 kJ/mol + -analytic -3.7691e1 -2.3714e-2 8.4673e3 1.0970e1 1.4380e2 +# Range 0-200 + -Vm 40.57 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Thenardite + Na2SO4 = SO4-2 + 2 Na+ + log_k -0.3091 + -delta_H -2.33394 kJ/mol +# deltafH -1387.87 kJ/mol + -analytic -2.1202e2 -7.1613e-2 5.1083e3 8.7244e1 7.9773e1 +# Range 0-300 + -Vm 53.33 # Marion+05 +# Extrapol Cp integration +# Ref RHF79 + +Thermonatrite + Na2CO3:H2O + H+ = H2O + HCO3- + 2 Na+ + log_k 10.9623 + -delta_H -27.5869 kJ/mol +# deltafH -1428.78 kJ/mol + -analytic -1.4030e2 -3.5263e-2 5.7840e3 5.7528e1 9.0295e1 +# Range 0-300 + -Vm 54.92 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Thorianite + ThO2 + 4 H+ = Th+4 + 2 H2O + log_k 1.8624 + -delta_H -114.296 kJ/mol +# deltafH -1226.4 kJ/mol + -analytic -1.4249e1 -2.4645e-3 4.3110e3 -1.6605e-2 2.1598e5 +# Range 0-300 + -Vm 26.373 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Ti + Ti + 2 H2O + O2 = Ti(OH)4 + log_k 149.2978 +# deltafH 0 kJ/mol + -Vm 10.631 # thermo.com.V8.R6+.tdat +# Ref CWM89 + +Ti2O3 + Ti2O3 + 4 H2O + 0.5 O2 = 2 Ti(OH)4 + log_k 42.9866 +# deltafH -1520.78 kJ/mol + -Vm 32.02 # gfw/density +# Ref WEP+82 + +Ti3O5 + Ti3O5 + 6 H2O + 0.5 O2 = 3 Ti(OH)4 + log_k 34.6557 +# deltafH -2459.24 kJ/mol + -Vm 48.93 # gfw/density +# Ref WEP+82 + +TiB2 + TiB2 + 5 H2O + 2.5 O2 = Ti(OH)4 + 2 B(OH)3 + log_k 312.4194 +# deltafH -323.883 kJ/mol + -Vm 15.37 # gfw/density +# Ref WEP+82 + +TiC + TiC + 3 H2O + 2 O2 = H+ + HCO3- + Ti(OH)4 + log_k 181.8139 +# deltafH -184.346 kJ/mol + -Vm 12.15 # gfw/density +# Ref WEP+82 + +TiCl2 + TiCl2 + 3 H2O + 0.5 O2 = Ti(OH)4 + 2 Cl- + 2 H+ + log_k 70.9386 +# deltafH -514.012 kJ/mol + -Vm 37.95 # gfw/density +# Ref WEP+82 + +TiCl3 + TiCl3 + 3.5 H2O + 0.25 O2 = Ti(OH)4 + 3 Cl- + 3 H+ + log_k 39.3099 +# deltafH -720.775 kJ/mol + -Vm 58.42 # gfw/density +# Ref WEP+82 + +TiN + TiN + 3.5 H2O + 0.25 O2 = NH3 + Ti(OH)4 + log_k 35.2344 +# deltafH -338.304 kJ/mol + -Vm 11.46 # gfw/density +# Ref WEP+82 + +Titanite + CaTiSiO5 + 2 H+ + H2O = Ca+2 + SiO2 + Ti(OH)4 + log_k 719.5839 +# deltafH 0 kcal/mol + -Vm 55.65 +# Ref RHF79 + +Tobermorite-11A + Ca5Si6H11O22.5 + 10 H+ = 5 Ca+2 + 6 SiO2 + 10.5 H2O + log_k 65.6121 + -delta_H -286.861 kJ/mol +# deltafH -2556.42 kcal/mol + -analytic 7.9123e1 3.9150e-2 2.9429e4 -3.9191e1 -2.4122e6 +# Range 0-300 + -Vm 286.81 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Tremolite + Ca2Mg5Si8O22(OH)2 + 14 H+ = 2 Ca+2 + 5 Mg+2 + 8 H2O + 8 SiO2 + log_k 61.2367 + -delta_H -406.404 kJ/mol +# deltafH -2944.04 kcal/mol + -analytic 8.5291e1 4.6337e-2 3.9465e4 -5.4414e1 -3.1913e6 +# Range 0-350 + -Vm 272.92 +# Extrapol supcrt92 +# Ref HDN+78 + +Trevorite + NiFe2O4 + 8 H+ = Ni+2 + 2 Fe+3 + 4 H2O + log_k 9.7876 + -delta_H -215.338 kJ/mol +# deltafH -1081.15 kJ/mol + -analytic -1.4322e2 -2.9429e-2 1.4518e4 4.5698e1 2.4658e2 +# Range 0-200 + -Vm 44.89 # Webmineral.com +# Extrapol Constant H approx +# Ref RHF79 + +Tridymite + SiO2 = SiO2 + log_k -3.8278 + -delta_H 31.3664 kJ/mol +# deltafH -909.065 kJ/mol + -analytic 3.1594e2 6.9315e-2 -1.1358e4 -1.2219e2 -1.9299e2 +# Range 0-200 + -Vm 26.12 # Webmineral.com +# Extrapol Constant H approx +# Ref WEP+82 + +Troilite + FeS + H+ = Fe+2 + HS- + log_k -3.8184 + -delta_H -7.3296 kJ/mol +# deltafH -101.036 kJ/mol + -analytic -1.6146e2 -5.3170e-2 4.0461e3 6.4620e1 6.3183e1 +# Range 0-300 + -Vm 19.07 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +U + U + 2 H+ + 1.5 O2 = H2O + UO2+2 + log_k 212.7800 + -delta_H -1286.64 kJ/mol +# deltafH 0 kJ/mol + -analytic -2.4912e2 -4.7104e-2 8.1115e4 8.7008e1 -1.0158e6 +# Range 0-300 + -Vm 12.49 # Webelements.com +# Extrapol Cp integration +# Ref CWM89 + +U2O2Cl5 + U2O2Cl5 = U+4 + UO2+ + 5 Cl- + log_k 19.2752 + -delta_H -254.325 kJ/mol +# deltafH -2197.4 kJ/mol + -analytic -4.3945e2 -1.6239e-1 2.1694e4 1.7551e2 3.3865e2 +# Range 0-300 + -Vm 142.48 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +U3S5 + U3S5 + 5 H+ = U+4 + 2 U+3 + 5 HS- + log_k -0.3680 + -delta_H -218.942 kJ/mol +# deltafH -1431 kJ/mol + -analytic -1.1011e2 -6.7959e-2 1.0369e4 3.8481e1 1.7611e2 +# Range 0-200 + -Vm 106.12 # gfw/density +# Extrapol Constant H approx +# Ref 92gre/fug + +UC + UC + 2 H+ + 1.75 O2 = 0.5 H2O + HCO3- + U+3 + log_k 194.8241 + -delta_H -1202.82 kJ/mol +# deltafH -97.9 kJ/mol + -analytic -4.6329e1 -4.4600e-2 6.1417e4 1.9566e1 9.5836e2 +# Range 0-300 + -Vm 18.34 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UCl3 + UCl3 = U+3 + 3 Cl- + log_k 13.0062 + -delta_H -126.639 kJ/mol +# deltafH -863.7 kJ/mol + -analytic -2.6388e2 -1.0241e-1 1.1629e4 1.0846e2 1.8155e2 +# Range 0-300 + -Vm 62.62 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UCl4 + UCl4 = U+4 + 4 Cl- + log_k 21.9769 + -delta_H -240.719 kJ/mol +# deltafH -1018.8 kJ/mol + -analytic -3.6881e2 -1.3618e-1 1.9685e4 1.4763e2 3.0727e2 +# Range 0-300 + -Vm 78.00 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UCl6 + UCl6 + 2 H2O = UO2+2 + 4 H+ + 6 Cl- + log_k 57.5888 + -delta_H -383.301 kJ/mol +# deltafH -1066.5 kJ/mol + -analytic -4.5589e2 -1.9203e-1 2.8029e4 1.9262e2 4.3750e2 +# Range 0-300 + -Vm 125.21 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UH3(beta) + UH3 + 3 H+ + 1.5 O2 = U+3 + 3 H2O + log_k 199.7683 + -delta_H -1201.43 kJ/mol +# deltafH -126.98 kJ/mol + -analytic 5.2870e1 4.2151e-3 6.0167e4 -2.2701e1 1.0217e3 +# Range 0-200 + -Vm 22.01 # gfw/density +# Extrapol Constant H approx +# Ref 92gre/fug + +UN + UN + 3 H+ = NH3 + U+3 + log_k 41.7130 + -delta_H -280.437 kJ/mol +# deltafH -290 kJ/mol + -analytic -1.6393e2 -1.1679e-3 2.8845e3 6.5637e1 3.0122e6 +# Range 0-300 + -Vm 45.85 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UO2(NO3)2 + UO2(NO3)2 = UO2+2 + 2 NO3- + log_k 11.9598 + -delta_H -81.6219 kJ/mol +# deltafH -1351 kJ/mol + -analytic -1.2216e1 -1.1261e-2 3.9895e3 5.7166 6.7751e1 +# Range 0-200 + -Vm 140.23 # gfw/density +# Extrapol Constant H approx +# Ref 92gre/fug + +UO2(NO3)2:6H2O + UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 H2O + log_k 2.3189 + -delta_H 19.8482 kJ/mol +# deltafH -3167.5 kJ/mol + -analytic -1.4019e2 -4.3682e-2 2.7842e3 5.9070e1 4.3486e1 +# Range 0-300 + -Vm 178.88 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 92gre/fug + +UO2(OH)2(beta) + UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O + log_k 4.9457 + -delta_H -56.8767 kJ/mol +# deltafH -1533.8 kJ/mol + -analytic -1.7478e1 -1.6806e-3 3.4226e3 4.6260 5.3412e1 +# Range 0-300 + -Vm 51.31 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 92gre/fug + +UO2SO4 + UO2SO4 = SO4-2 + UO2+2 + log_k 1.9681 + -delta_H -83.4616 kJ/mol +# deltafH -1845.14 kJ/mol + -analytic -1.5677e2 -6.5310e-2 6.7411e3 6.2867e1 1.0523e2 +# Range 0-300 + -Vm 111.61 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UO2SO4:3H2O + UO2SO4:3H2O = SO4-2 + UO2+2 + 3 H2O + log_k -1.4028 + -delta_H -34.6176 kJ/mol +# deltafH -2751.5 kJ/mol + -analytic -5.0134e1 -1.0321e-2 3.0505e3 1.6799e1 5.1818e1 +# Range 0-200 + -Vm 108.34 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 92gre/fug + +UO3(beta) + UO3 + 2 H+ = H2O + UO2+2 + log_k 8.3095 + -delta_H -84.5383 kJ/mol +# deltafH -1220.3 kJ/mol + -analytic -1.2298e1 -1.7800e-3 4.5621e3 2.3593 7.1191e1 +# Range 0-300 + -Vm 34.46 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 92gre/fug + +Uraninite + UO2 + 4 H+ = U+4 + 2 H2O + log_k -4.8372 + -delta_H -77.8767 kJ/mol +# deltafH -1085 kJ/mol + -analytic -7.5776e1 -1.0558e-2 5.9677e3 2.1853e1 9.3142e1 +# Range 0-325 + -Vm 24.638 +# Extrapol Cp integration +# Ref CWM89, SSB97 match + +Vaesite + NiS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Ni+2 + 1.75 HS- + log_k -26.7622 + -delta_H 110.443 kJ/mol +# deltafH -32.067 kcal/mol + -analytic 1.6172e1 -2.2673e-2 -8.2514e3 -3.4392 -1.4013e2 +# Range 0-200 + -Vm 27.697 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 78vau/cra + +Wollastonite + CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2 + log_k 13.7605 + -delta_H -76.5756 kJ/mol +# deltafH -389.59 kcal/mol + -analytic 3.0931e1 6.7466e-3 5.1749e3 -1.3209e1 -3.4579e5 +# Range 0-350 + -Vm 39.93 +# Extrapol supcrt92 +# Ref HDN+78 + +Wurtzite + ZnS + H+ = HS- + Zn+2 + log_k -9.1406 + -delta_H 22.3426 kJ/mol +# deltafH -45.85 kcal/mol + -analytic -1.5446e2 -4.8874e-2 2.4551e3 6.1278e1 3.8355e1 +# Range 0-350 + -Vm 23.846 +# Extrapol supcrt92 +# Ref HDN+78 + +Wustite + Fe.947O + 2 H+ = 0.106 Fe+3 + 0.841 Fe+2 + H2O + log_k 12.4113 + -delta_H -102.417 kJ/mol +# deltafH -266.265 kJ/mol + -analytic -7.6919e1 -1.8433e-2 7.3823e3 2.8312e1 1.1522e2 +# Range 0-300 + -Vm 12.04 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Xonotlite + Ca6Si6O17(OH)2 + 12 H+ = 6 Ca+2 + 6 SiO2 + 7 H2O + log_k 91.8267 + -delta_H -495.457 kJ/mol +# deltafH -2397.25 kcal/mol + -analytic 1.6080e3 3.7309e-1 -2.2548e4 -6.2716e2 -3.8346e2 +# Range 0-200 + -Vm 264.81 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +Zincite + ZnO + 2 H+ = H2O + Zn+2 + log_k 11.2087 + -delta_H -88.7638 kJ/mol +# deltafH -350.46 kJ/mol + -analytic -8.6681e1 -1.9324e-2 7.1034e3 3.2256e1 1.1087e2 +# Range 0-350 + -Vm 14.338 +# Extrapol supcrt92, Cp integration +# Ref SSW+97, CWM89 match + +Zn + Zn + 2 H+ + 0.5 O2 = H2O + Zn+2 + log_k 68.8035 + -delta_H -433.157 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.4131e1 -2.0009e-2 2.3921e4 2.3702e1 3.7329e2 +# Range 0-300 + -Vm 9.162 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Zn(NO3)2:6H2O + Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O + log_k 3.4102 + -delta_H 24.7577 kJ/mol +# deltafH -2306.8 kJ/mol + -analytic -1.7152e2 -1.6875e-2 5.6291e3 6.5094e1 9.5649e1 +# Range 0-200 + -Vm 144.06 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +Zn(OH)2(beta) + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.9341 + -delta_H -83.2111 kJ/mol +# deltafH -641.851 kJ/mol + -analytic -7.7810e1 -7.8548e-3 7.1994e3 2.7455e1 1.2228e2 +# Range 0-200 + -Vm 32.60 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +Zn(OH)2(epsilon) + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.6625 + -delta_H -81.7811 kJ/mol +# deltafH -643.281 kJ/mol + -analytic -7.7938e1 -7.8767e-3 7.1282e3 2.7496e1 1.2107e2 +# Range 0-200 + -Vm 32.60 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +Zn2SiO4 + Zn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Zn+2 + log_k 13.8695 + -delta_H -119.399 kJ/mol +# deltafH -1636.75 kJ/mol + -analytic 2.0970e2 5.3663e-2 -1.2724e2 -8.5445e1 -2.2336 +# Range 0-200 + -Vm 55.03 # Webmineral.com +# Extrapol Constant H approx +# Ref WEP+82 + +ZnCl2 + ZnCl2 = Zn+2 + 2 Cl- + log_k 7.0880 + -delta_H -72.4548 kJ/mol +# deltafH -415.09 kJ/mol + -analytic -1.6157e1 -2.5405e-2 2.6505e3 8.8584 4.5015e1 +# Range 0-200 + -Vm 46.84 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +ZnCr2O4 + ZnCr2O4 + 8 H+ = Zn+2 + 2 Cr+3 + 4 H2O + log_k 7.9161 + -delta_H -221.953 kJ/mol +# deltafH -370.88 kcal/mol + -analytic -1.7603e2 -1.0217e-2 1.7414e4 5.1966e1 2.9577e2 +# Range 0-200 + -Vm 44.03 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 76del/hal + +ZnSO4 + ZnSO4 = SO4-2 + Zn+2 + log_k 3.5452 + -delta_H -80.132 kJ/mol +# deltafH -982.855 kJ/mol + -analytic 6.9905 -1.8046e-2 2.2566e3 -2.2819 3.8318e1 +# Range 0-200 + -Vm 45.61 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +ZnSO4:6H2O + ZnSO4:6H2O = SO4-2 + Zn+2 + 6 H2O + log_k -1.6846 + -delta_H -0.412008 kJ/mol +# deltafH -2777.61 kJ/mol + -analytic -1.4506e2 -1.8736e-2 5.2179e3 5.3121e1 8.8657e1 +# Range 0-200 + -Vm 130.08 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +Zoisite + Ca2Al3(SiO4)3OH + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O + log_k 43.3017 + -delta_H -458.131 kJ/mol +# deltafH -1643.69 kcal/mol + -analytic 2.5321 -3.5886e-2 1.9902e4 -6.2443 3.1055e2 +# Range 0-350 + -Vm 135.9 +# Extrapol supcrt92 +# Ref HDN+78 differ by 2.5 log K at 0C, 0.6 log K at 350C + +#--------------------------- +# carbfix.dat additions and changes +#--------------------------- + +Ankerite + CaFe(CO3)2 = Ca+2 + Fe+2 + 2 CO3-2 + log_k -20.8732 # HP11 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic 6743.140988642074 2.3089611210263445 -252723.63251182728 -2681.493160205648 9.661065201605685e6 -0.0008807525923414785 # HP11 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 66.060 # HP11 + +Dolomite + CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + log_k -17.5755 # carbfix.dat + -analytic 29.3854 -0.08464 -6474.23 0 0 0 # carbfix.dat + -Vm 64.365 # core10.dat + +Siderite #M 115.856 + FeCO3 = Fe+2 + CO3-2 + log_k -11.0441 # carbfix.dat + -analytic 349.4317054926304 0.03628114046578195 -13573.811090861998 -131.65143185871804 0 0 # carbfix.dat + -Vm 29.378 # core10.dat + +Vaterite + CaCO3 = Ca+2 + CO3-2 + log_k -7.913 # PB82 + -analytic -172.1295 -0.077993 3074.688 71.595 # PB82 + -Vm 37.628 # Webmineral + +Chamosite + Fe5Al2Si3O10(OH)8 + 16 H+ = 3 SiO2 + 2 Al+3 + 5 Fe+2 + 12 H2O + log_k 51.0989 # Wilson+06 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2261.8191086219654 -0.05624157931775312 177907.89284663578 751.8600225754568 -1.0016051707895715e7 -0.00016619114943726155 # Wilson+06 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 213.42 # Wilson+06 + +Ferroactinolite + Ca2Fe5Si8O24H2 + 14 H+ = 8 H2O + 2 Ca++ + 5 Fe++ + 8 SiO2 + log_k 53.8577 # HP11 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -6166.998542330102 -1.037219798091501 365861.8176639852 2233.6116457595454 -2.0884200268246245e7 0.00012380655710718727 # HP11 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 284.20 # HP11 + +Analcime + Na0.96Al0.96Si2.04O6:1H2O + 3.84 H+ = 0.96 Al+3 + 2.04 SiO2 + 0.96 Na+ + 2.92 H2O + log_k 6.46778 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -1607.397164637225 -0.20244882417823173 100724.95781836317 567.7196058320366 -6.033769323248515e6 -5.813879879598253e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 97.43 # Neu00 + +Chabazite-Ca + CaAl2Si4O12:6H2O + 8 H+ = 2 Al+3 + Ca+2 + 4 SiO2 + 10 H2O + log_k 14.7771 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -3008.8025156663593 -0.3755910460310381 188997.49544842725 1062.7947084349842 -1.1188005391588064e7 -0.00002583123991650134 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 247.45 # Neu00 + +Chabazite-Na + Na2Al2Si4O12:6H2O + 8 H+ = 2 Al+3 + 2 Na+ + 4 SiO2 + 10 H2O + log_k 16.9077 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -3186.8278093507747 -0.418380143168157 196138.93487499916 1132.2901846509246 -1.157949755113691e7 -0.000010048464434853268 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 247.45 # Neu00 + +Clinoptilolite-Ca + Ca1.5Al3Si15O36:12H2O + 12 H+ = 3 Al+3 + 1.5 Ca+2 + 15 SiO2 + 18 H2O + log_k -6.46186 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -9671.715446207168 -1.2994995558734899 586051.6056233725 3435.4387233980556 -3.6938991496076465e7 0.000020765835897886403 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 628.14 # Neu00 + +Clinoptilolite-Na + Na3Al3Si15O36:10H2O + 12 H+ = 3 Al+3 + 3 Na+ + 15 SiO2 + 16 H2O + log_k -9.10501 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -9935.986589349232 -1.3651421045919674 595717.5272789554 3537.941435564227 -3.7574827008609205e7 0.00004659640445273473 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 628.14 # Neu00 + +Heulandite-Ca + CaAl2Si7O18:6H2O + 8 H+ = 2 Al+3 + Ca+2 + 7 SiO2 + 10 H2O + log_k 3.436 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -4716.20373811867 -0.6097204104617631 290361.2230601926 1669.4918855360143 -1.8033731828280084e7 -7.066268784616783e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 319.27 # Neu00 + +Heulandite-Na + Na2Al2Si7O18:5H2O + 8 H+ = 2 Al+3 + 2 Na+ + 7 SiO2 + 9 H2O + log_k 6.5703 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -4893.663438946976 -0.6527198597381667 298513.6715970333 1737.9764230580004 -1.846214573574453e7 9.017353510490205e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 314.27 # Neu00 + +Laumontite + CaAl2Si4O12:4.5H2O + 8 H+ = 2 Al+3 + 4 SiO2 + 1 Ca+2 + 8.5 H2O + log_k 14.7774 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2953.1864248185643 -0.3460678860757567 189179.5402824526 1037.3497867115404 -1.133807260140713e7 -0.000030091905800782725 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 209.68 # Neu00 + +Leonhardite + CaAl2Si4O12:3.5H2O + 8 H+ = 2 Al+3 + 4 SiO2 + 1 Ca+2 + 7.5 H2O + log_k 14.8743 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2952.1293972721705 -0.34742048679718 189640.4641323959 1036.5589592559031 -1.1353314773495251e7 -0.00002980389895752243 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 204.6 # Neu00 + +Mesolite + Ca0.667Na0.666Al2Si3O10:2.667H2O + 8 H+ = 2 Al+3 + 0.667 Ca+2 + 3 SiO2 + 0.666Na+ + 6.667 H2O + log_k 17.4218 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2514.705149002807 -0.29384113565312087 161655.70641411358 883.4921843216846 -9.406741691291668e6 -0.00003131384483046101 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 171.60 # Neu00 + +Mordenite-Ca + Ca0.5AlSi5O12:4H2O + 4 H+ = 1 Al+3 + 0.5 Ca+2 + 5 SiO2 + 6 H2O + log_k -7.0717 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -3209.8424385413937 -0.42341047224966527 194516.0226403748 1137.819893904924 -1.2397691837671977e7 6.8216657981027104e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 208.74 # Neu00 + +Mordenite-Na + NaAlSi5O12:3H2O + 4 H+ = 1 Al+3 + 1 Na+ + 5 SiO2 + 5 H2O + log_k -1.64368 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -3304.0194429277494 -0.44813101451196 199814.8259786772 1174.547352199426 -1.2617592209620891e7 0.00001579003538196579 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 208.74 # Neu00 + +Natrolite + Na2Al2Si3O10:2H2O + 8 H+ = 2 Al+3 + 3 SiO2 + 2 Na+ + 6 H2O + log_k 19.1579 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2597.197018319145 -0.31602003400891093 165224.20445157515 915.9259126075954 -9.615658410718244e6 -0.000020437594207700833 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 169.22 # Neu00 + +Scolecite + CaAl2Si3O10:3H2O + 8 H+ = 2 Al+3 + Ca+2 + 3 SiO2 + 7 H2O + log_k 16.5484 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2472.9848254242747 -0.282577973571597 159852.11641836836 867.0866007988283 -9.301702517122421e6 -0.00003682208544087395 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 172.29 # Neu00 + +Stilbite-Ca + CaAl2Si7O18:7H2O + 8 H+ = 2 Al+3 + Ca+2 + 7 SiO2 + 11 H2O + log_k 3.25107 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -4700.580605084462 -0.6041316785312421 289527.09790938033 1663.141867840657 -1.795058537490787e7 -5.933631409739997e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 333.48 # Neu00 + +Thomsonite + Ca2NaAl5Si5O20:6H2O + 20 H+ = 5 Al+3 + 2 Ca+2 + 5 SiO2 + Na+ + 16 H2O + log_k 53.2914 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -4574.622243877597 -0.4696926814639755 308149.84600719286 1591.2127911035302 -1.7223826926743384e7 -0.00010328397531931611 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 338.10 # Neu00 + +Wairakite + CaAl2Si4O12:2H2O + 8 H+ = 2 Al+3 + 4 SiO2 + 1 Ca+2 + 6 H2O + log_k 18.7266 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -3019.9452775460704 -0.35597487369231395 196047.2234609314 1059.0051267650902 -1.159849076955757e7 -0.000030402580312874294 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 190.35 # Neu00 + +Yugawaralite + CaAl2Si6O16:4H2O + 8 H+ = 2 Al+3 + 6 SiO2 + 1 Ca+2 + 8 H2O + log_k 7.98228 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -4107.23434950416 -0.5135363017836825 257073.67049534645 1449.0996243850718 -1.5841096694718203e7 -0.000015762141005939227 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 265.79 # Neu00 + +#---------- +# 15 gases +#---------- + +C2H4(g) + C2H4 = C2H4 + log_k -2.323631 + -delta_H -3.930 kcal/mol + -analytic -14.5616 0.0176 2192.2 0 0 -3.8657e-6 +# Range 0-350 + -T_c 283 # K + -P_c 50.53 + -Omega 0.085 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref Sho93 + +C2H6(g) + C2H6 = C2H6 + log_k -2.93276 + -delta_H -4.509 kcal/mol + -analytic -23.1154 0.0354 3289.1 0 0 -1.5637e-5 +# Range 0-350 + -T_c 305 # K + -P_c 48.16 + -Omega 0.100 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref HOK+98 + +C3H8(g) + C3H8 = C3H8 + log_k -2.876 + -analytic 1.885 -2.55e-2 0 0 0 3.20e-5 # Not the best +# Range 0-350 + -T_c 369.522 # K + -P_c 42.4924 + -Omega 0.152 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref HOK+98 + +CH4(g) + CH4 = CH4 + log_k -2.8502 + -delta_H -13.0959 kJ/mol +# deltafH -17.88 kcal/mol + -analytic -24.027 4.7146e-3 372.27 6.4264 2.3362e5 +# Range 0-350 + -T_c 190.6 # K + -P_c 45.40 + -Omega 0.008 # phreeqc.dat +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +CO(g) + CO = CO + log_k -3.0068 + -delta_H -10.4349 kJ/mol +# deltafH -26.416 kcal/mol + -analytic -8.0849 9.2114e-3 0 0 2.0813e5 +# Range 0-350 + -T_c 133 # K + -P_c 34.54 + -Omega 0.049 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref Sho93 + +CO2(g) + CO2 + H2O = H+ + HCO3- + log_k -7.8136 + -delta_H -10.5855 kJ/mol +# deltafH -94.051 kcal/mol + -analytic -8.5938e1 -3.0431e-2 2.0702e3 3.2427e1 3.2328e1 +# Range 0-350 + -T_c 304.25 # K + -P_c 72.83 # atm, 7.38 MPa, http://webbook.nist.gov/cgi/cbook.cgi?ID=C124389&Units=SI&Mask=4#Thermo-Phase + -Omega 0.225 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +H2(g) + H2 = H2 + log_k -3.1050 + -delta_H -4.184 kJ/mol +# deltafH 0 kcal/mol + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 +# Range 0-350 + -T_c 33.2 # K + -P_c 12.80 + -Omega 0.225 # phreeqc.dat +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +H2O(g) # HP98 + H2O = 1.000 H2O + -log_k 1.5108 + -analytic -1.4782e1 1.0752e-3 2.7519e3 2.7548 4.2945e1 + -T_c 647.3 + -P_c 220.9 + -Omega 0.344 + +H2S(g) + H2S = H+ + HS- + log_k -7.9759 + -delta_H 4.5229 kJ/mol +# deltafH -4.931 kcal/mol + -analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56 +# Range 0-350 + -T_c 373.2 # K + -P_c 88.20 + -Omega 0.1 +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +N2(g) + N2 = N2 + log_k -3.1864 + -delta_H -10.4391 kJ/mol +# deltafH 0 kcal/mol + -analytic -58.453 1.818e-3 3199 17.909 -27460 # phreeqc.dat +# Range 0-350 + -T_c 126.2 # K + -P_c 33.50 + -Omega 0.039 +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +NH3(g) + NH3 = NH3 + log_k 1.7966 + -delta_H -35.2251 kJ/mol +# deltafH -11.021 kcal/mol + -analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192 +# Range 0-350 + -T_c 405.6 # K + -P_c 111.3 + -Omega 0.25 +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +NO(g) + NO + 0.5 H2O + 0.25 O2 = H+ + NO2- + log_k 0.7554 + -delta_H -48.8884 kJ/mol +# deltafH 90.241 kJ/mol + -analytic 8.2147 -1.2708e-1 -6.0593e3 2.0504e1 -9.4551e1 +# Range 0-300 + -T_c 180 # K + -P_c 64.64 + -Omega 0.607 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92, Cp integration +# Ref AS01, WEP+82 differ by 0.2 log K at 0C, 17 log K at 350C !! flag + +NO2(g) + NO2 + 0.5 H2O + 0.25 O2 = H+ + NO3- + log_k 8.3673 + -delta_H -94.0124 kJ/mol +# deltafH 33.154 kJ/mol + -analytic 9.4389e1 -2.7511e-1 -1.6783e4 2.1127e1 -2.6191e2 +# Range 0-300 + -T_c 431 # K + -P_c 99.67 + -Omega 0 # Not found +# Extrapol Cp integration +# Ref WEP+82 + +O2(g) + O2 = O2 + log_k -2.8983 + -delta_H -12.1336 kJ/mol +# deltafH 0 kcal/mol + -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 +# Range 0-300 + -T_c 154.6 # K phreeqc.dat + -P_c 49.80 # phreeqc.dat + -Omega 0.021 # phreeqc.dat +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +SO2(g) + SO2 = SO2 + log_k 0.1700 + -delta_H 0 +# deltafH 0 kcal/mol + -analytic -2.0205e1 2.8861e-3 1.4862e3 5.2958 1.2721e5 +# Range 0-300 + -T_c 430 # K + -P_c 77.67 + -Omega 0.251 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +#---------- +# Additional phases added for the purpose of the kinetics +#---------- + +#Basaltic glass leached layer solubility - calculated from a stoichiometric mixture of amorphous SiO2 and Al(OH)3 in this database. +#NOTE: The analytical expression was calculated assuming a constant Cp for Al(OH)3(am), so that significant systematic errors occur at high temperatures! +Glass_Basalt_leached_layer + Si1.00Al0.35O2(OH)1.05 + 0.35 OH- = 0.35 Al(OH)4- + SiO2 + log_k -2.36449 + -analytic 77.82514814711445 0.032450265390183614 -1502.5932036570116 -33.02705435543141 -216815.051931841 -7.454186812457974e-6 + +#Rhyolite glass leached layer solubility - calculated from a stoichiometric mixture of amorphous SiO2 and Al(OH)3 in this database. +#NOTE: The analytical expression was calculated assuming a constant Cp for Al(OH)3(am), so that significant systematic errors occur at high temperatures! +Glass_Rhyolite_leached_layer +Si1.00Al0.23O2(OH)0.69 + 0.23 OH- = 0.23 Al(OH)4- + SiO2 + log_k -2.49416 + -analytic 5.1557406e+01 2.3750757e-02 -1.7710982e+02 -2.2884601e+01 -3.0907618e+05 -4.8984656e-06 + +#---------- +# Additional phases +##Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals#### +# 16 added solids +# The thermodynmaic propeties are from the llnl.data database expet for Gaspite +#------------ + + +Anglesite + PbSO4 = + Pb+2 + SO4-2 + log_k -7.8527 + -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Anglesite +# Enthalpy of formation: -219.87 kcal/mol + -analytic -1.8583e+002 -7.3849e-002 2.8528e+003 7.6936e+001 4.4570e+001 + -Vm 47.950 #https://thermoddem.brgm.fr/ +# -Range: 0-300 + +Barite + BaSO4 = + Ba++ + SO4-2 + log_k -9.9711 + -delta_H 25.9408 kJ/mol # Calculated enthalpy of reaction Barite +# Enthalpy of formation: -352.1 kcal/mol + -analytic -1.8747e+002 -7.5521e-002 2.0790e+003 7.7998e+001 3.2497e+001 + -Vm 52.1 #https://thermoddem.brgm.fr/ +# -Range: 0-300 + +Celestite + SrSO4 = + SO4-2 + Sr+2 + log_k -5.6771 + -delta_H -7.40568 kJ/mol # Calculated enthalpy of reaction Celestite +# Enthalpy of formation: -347.3 kcal/mol + -analytic -1.9063e+002 -7.4552e-002 3.9050e+003 7.8416e+001 6.0991e+001 + -Vm 46.25 #https://thermoddem.brgm.fr/ +# -Range: 0-300 + +Cerussite + PbCO3 + H+ = + HCO3- + Pb+2 + log_k -3.2091 + -delta_H 13.8992 kJ/mol # Calculated enthalpy of reaction Cerussite +# Enthalpy of formation: -168 kcal/mol + -analytic -1.2887e+002 -4.4372e-002 2.2336e+003 5.3091e+001 3.4891e+001 +# -Range: 0-300 + +Fluorapatite + Ca5(PO4)3F +3.0 H+ = + F- + 3.0 HPO4-2 + 5.0 Ca++ + log_k -24.9940 + -delta_H -90.8915 kJ/mol # Calculated enthalpy of reaction Fluorapatite +# Enthalpy of formation: -6836.12 kJ/mol + -analytic -9.3648e+002 -3.2688e-001 2.4398e+004 3.7461e+002 3.8098e+002 + -Vm 157.56 #https://thermoddem.brgm.fr/ +# -Range: 0-300 + +Fluorite + CaF2 = + Ca++ + 2.0 F- + log_k -10.0370 + -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction Fluorite +# Enthalpy of formation: -293 kcal/mol + -analytic -2.5036e+002 -8.4183e-002 4.9525e+003 1.0054e+002 7.7353e+001 + -Vm 24.542 #https://thermoddem.brgm.fr/ +# -Range: 0-300 + +Gaspite # M 118.702 https://thermoddem.brgm.fr/ +NiCO3 + H+ = HCO3- + Ni+2 + log_k -0.74 + -analytic -909.497277 -0.146985 50789.653398 329.221149 -2880194.459776 + -Vm 26.978 #https://thermoddem.brgm.fr/ +# -Range: 0-300 + +Otavite + CdCO3 + H+ = + Cd++ + HCO3- + log_k -1.7712 + -delta_H 0 # Not possible to calculate enthalpy of reaction Otavite +# Enthalpy of formation: 0 kcal/mol + +Pyromorphite + Pb5(PO4)3Cl +3.0 H+ = + Cl- + 3.0 HPO4-2 + 5.0 Pb+2 + log_k -47.8954 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite +# Enthalpy of formation: 0 kcal/mol + +Pyromorphite-OH + Pb5(OH)(PO4)3 +4.0 H+ = + H2O + 3.0 HPO4-2 + 5.0 Pb+2 + log_k -26.2653 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite-OH + -Vm 188.40 #https://thermoddem.brgm.fr/ +# Enthalpy of formation: 0 kcal/mol + +Rhodochrosite + MnCO3 + H+ = + HCO3- + Mn+2 + log_k -0.1928 + -delta_H -21.3426 kJ/mol # Calculated enthalpy of reaction Rhodochrosite +# Enthalpy of formation: -212.521 kcal/mol + -analytic -1.6195e+002 -4.9344e-002 5.0937e+003 6.4402e+001 7.9531e+001 + -Vm 31.075 #https://thermoddem.brgm.fr/ +# -Range: 0-300 + +Smithsonite + ZnCO3 + H+ = + HCO3- + Zn+2 + log_k 0.4633 + -delta_H -30.5348 kJ/mol # Calculated enthalpy of reaction Smithsonite +# Enthalpy of formation: -194.26 kcal/mol + -analytic -1.6452e+002 -5.0231e-002 5.5925e+003 6.5139e+001 8.7314e+001 +# -Range: 0-300 + + +Strontianite + SrCO3 + H+ = + HCO3- + Sr+2 + log_k -0.3137 + -delta_H -8.23411 kJ/mol # Calculated enthalpy of reaction Strontianite +# Enthalpy of formation: -294.6 kcal/mol + -analytic -1.3577e+002 -4.4884e-002 3.5729e+003 5.5296e+001 5.5791e+001 +# -Range: 0-300 + +Witherite + BaCO3 + H+ = + Ba+2 + HCO3- + log_k -2.9965 + -delta_H 17.1628 kJ/mol # Calculated enthalpy of reaction Witherite +# Enthalpy of formation: -297.5 kcal/mol + -analytic -1.2585e+002 -4.4315e-002 2.0227e+003 5.2239e+001 3.1600e+001 +# -Range: 0-300 + +# A.P. Gysi et al. / Geochimica et Cosmochimica Acta 242 (2018) 143–164 +Monazite-Ce # M 235.087 g/mol + CePO4 + H+ = Ce+3 + HPO4-2 + log_k -18.12 + -analytic 0.968 0.0474 4.384E+03 + +Variscite # M 157.983 #https://thermoddem.brgm.fr/ + AlPO4:2H2O + 2H+ = Al+3 + H2PO4- + 2 H2O + log_k -2.16 + -analytic -1069.095997 -0.173224 59751.042067 386.011849 -3287463.862916 + -Vm 61.953 + +## +Illite + K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2 +8.0000 H+ = + 0.2500 Mg++ + 0.6000 K+ + 2.3000 Al+++ + 3.5000 SiO2 + 5.0000 H2O + log_k 9.0260 + -delta_H -171.764 kJ/mol # Calculated enthalpy of reaction Illite +# Enthalpy of formation: -1394.71 kcal/mol + -analytic 2.6069e+001 -1.2553e-003 1.3670e+004 -2.0232e+001 -1.1204e+006 +# -Range: 0-300 + + + +#---------- +# List of the RATE blocks (details in Hermanska et al. 2022, 2023) +#---------- + + +RATES + +Albite #NaAlSi3O8; M 262.219 g/mol +-start +1 name$ = "Albite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.7 #mol.m-2.s-1 +1001 An = 2.05e-1 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.3 +1010 nb = -0.3 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Albite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Albite_high #NaAlSi3O8; M 262.219 g/mol +-start +1 name$ = "Albite_high" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.7 #mol.m-2.s-1 +1001 An = 2.05e-1 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.3 +1010 nb = -0.3 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Albite_high")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Albite_low #NaAlSi3O8; M 262.219 g/mol +-start +1 name$ = "Albite_low" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.7 #mol.m-2.s-1 +1001 An = 2.05e-1 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.3 +1010 nb = -0.3 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Albite_low")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Almandine#Fe3Al2(SiO4)3, M 500.4 g/mol +-start +1 name$ = "Almandine" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.0e5#mol/m2/s +1001 An = 2.31e-4#mol/m2/s +1002 Ab = 6.0e-8#mol/m2/s +1003 na = 1 +1004 nb = -0.4 +1005 Ea = 60000 +1006 En = 43200 +1007 Eb = 42300 +1008 R = 8.314 #J.deg-1.mol-1 +1009 ACTI = act("H+") +10010 Sig = 3 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Almandine")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Analcime#Na0.96Al0.96Si2.04O6:1H2O; 219.27 g/mol +-start +1 name$ = "Analcime" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 5.0e7#mol.m-2.s-1 +1001 An = 1.0e-1 #mol.m-2.s-1 +1002 Ab = 7.5e-5 #mol.m-2.s-1 +1003 Ea = 63000 #J.mol-1 +1004 En = 58500 #J.mol-1 +1005 Eb = 58000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 1 +1010 nb = -0.4 +1011 Sig = 2.04 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Analcime")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + + +Andalusite#Al2SiO5, M 162.9 g/mol +-start +1 name$ = "Andalusite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.39#mol/m2/s +1001 An = 8.0e-3#mol/m2/s +1002 Ab = 8.8e-15#mol/m2/s +1003 na = 0.15 +1004 nb = -1.2 +1005 Ea = 58000 +1006 En = 60000 +1007 Eb = 50000 +1008 R = 8.314 #J.deg-1.mol-1 +1009 ACTI = act("H+") +1001 Sig = 1 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusn = An* (exp(-En/ (R * Tk)))* S +2004 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Andalusite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + +Andesine_ss#Ca0.4Na0.6Al1.4Si2.6O8 , M 268.613 g/mol +-start +1 name$ = "Andesine_ss" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 268.613 else S = m0 * ((m/m0)^(2/3)) * 268.613 * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +10 SR_Andesine=(SR ("Albite")*0.6)*(SR ("Anorthite")*0.4) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Andesine < 1) Then GoTo 5000 # warning no dissolution reaction +200 If (SR_Andesine > 1) Then GoTo 5000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 146.75#mol.m-2.s-1 +1001 An = 0.19 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.67 +1010 nb = -0.35 +1011 Sig = 2.6 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR_Andesine^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Andradite#Ca3Fe2(SiO4)3, M 510.9 g/mol +-start +1 name$ = "Andradite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.6e5#mol/m2/s +1001 An = 3.2e-4#mol/m2/s +1003 na = 1 +1005 Ea = 60000 +1006 En = 43200 +1008 R = 8.314 #J.deg-1.mol-1 +1009 ACTI = act("H+") +10010 Sig = 3 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusn = An* (exp(-En/ (R * Tk)))* S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Andradite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + + +Annite #KFe3AlSi3O10(OH)2; M 511.85 g/mol +-start +1 name$ = "Annite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.90e-7 #mol.m-2.s-1 +1001 An = 5e-9 #mol.m-2.s-1 +1002 Ab = 4e-10 #mol.m-2.s-1 +1003 Ea = 18200 #J.mol-1 +1004 En = 22000 #J.mol-1 +1005 Eb = 25500 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.5 +1009 nb = -0.16 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Annite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Anorthite #CaAl2Si2O8; M 278.204 g/mol +-start +1 name$ = "Anorthite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3))* GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 9.82e4 #mol.m-2.s-1 +1001 An = 1.5E-1 #mol.m-2.s-1 +1002 Ab = 1.5E-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 1.22 +1010 nb = -0.35 +1011 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Anorthite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Anthophyllite #Mg7Si8O22(OH)2, M 780.807 g/mol +-start +1 name$ = "Anthophyllite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.7e-4 #mol.m-2.s-1 +1001 An = 5.0e-6 #mol.m-2.s-1 +1002 Ea = 52000 #J.mol-1 +1003 En = 48000 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 n = 0.42 +1006 Sig = 8 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S +2001 rplusn = An* (exp(-En/ (R * Tk)))* S +2010 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR ("Anthophyllite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Antigorite #Mg3Si2O5(OH4); M 277 g/mol +-start +1 name$ = "Antigorite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +#------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.8e-6 #mol.m-2.s-1 +1001 An = 2.0e-8 #mol.m-2.s-1 +1003 Ea = 27000 #J.mol-1 +1004 En = 27000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.25 +1011 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Antigorite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + +Augite_ss#Mg0.45Fe0.275Ca0.275SiO3;M 113.4 g/mol +-start + 2 if (PARM(1) = 0) then goto 3 else goto 5 + 3 if PARM(3) = 0 then S = PARM(2) * m * 113.4 else S = m0 * ((m/m0)^(2/3)) * 113.4 * PARM(2) + 4 GOTO 1000 + 5 S = PARM(2)*TOT("water") + 10 SR_Augite=(SR ("Wollastonite")*0.45)*(SR ("Ferrosilite")*0.275)*(SR ("Enstatite")*0.275) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Augite < 1) Then GoTo 5000 # warning no dissolution reaction +200 If (SR_Augite > 1) Then GoTo 5000 # warning no precipitation reaction +#------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =1.52e6 +1001 An =350 +1002 Ea =81834 +1003 En =83000 +1004 R = 8.314 +1006 Sig = 1 +1007 na =0.7 +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR_Augite^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Beidellite-Ca#Ca.175Al2.35Si3.65O10(OH)2; M 366.9 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Beidellite-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +#------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Beidellite-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Beidellite-Fe# Fe.175Al2.35Si3.65O10(OH)2 369.7 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Beidellite-Fe" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Beidellite-Fe")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Beidellite-K# K.35Al2.35Si3.65O10(OH)2; M 373.6 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Beidellite-K" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Beidellite-K")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Beidellite-Mg# Mg.175Al2.35Si3.65O10(OH)2; M 364.2 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Beidellite-Mg" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Beidellite-Mg")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Beidellite-Na# Na.35Al2.35Si3.65O10(OH)2 ; M 368.0 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Beidellite-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Beidellite-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + +Biotite_ss #KFe1.5Mg1.5AlSi3O10(OH)2; M 464.564 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 464.564 else S = m0 * ((m/m0)^(2/3)) * 464.564 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 SR_Biotite=(SR ("Annite")*0.5)*(SR ("Phlogopite")*0.5) + +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Biotite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Biotite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.90e-7 #mol.m-2.s-1 +1001 An = 5e-9 #mol.m-2.s-1 +1002 Ab = 4e-10 #mol.m-2.s-1 +1003 Ea = 18200 #J.mol-1 +1004 En = 22000 #J.mol-1 +1005 Eb = 25500 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.5 +1009 nb = -0.16 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR_Biotite^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Bronzite_ss#Mg0.77Fe0.23SiO3, M 107.6 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 107.6 else S = m0 * ((m/m0)^(2/3)) * 107.6 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 SR_Bronzite=(SR ("Enstatite")*0.77)*(SR ("Ferrosilite")*0.23) + +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Bronzite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Bronzite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 9.5e-4# mol.m-2.s-1 +1001 An = 7.6e-1# mol.m-2.s-1 +1002 Ea = 38548# J/mol +1003 En = 66100# J/mol +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1011 Sig = 1 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR_Bronzite^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Bytownite_ss#Ca0.77Na0.23Al1.77Si2.23O8, M 243.67 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 243.67 else S = m0 * ((m/m0)^(2/3)) * 243.67 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 SR_Bytownite=(SR ("Albite")*0.23)*(SR ("Anorthite")*0.77) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Bytownite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Bytownite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 18838.52 #mol.m-2.s-1 +1001 An = 0.17 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 1.105 +1010 nb = -0.35 +1011 Sig = 2.23 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR_Bytownite^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Chabazite-Ca# CaAl2Si4O12:6H2O +-start +1 name$ = "Chabazite-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.221 #mol.m-2.s-1 +1001 An = 1.56e-4 #mol.m-2.s-1 +1002 Ab = 4.94e-5 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Chabazite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Chabazite-Na# Na2Al2Si4O12:6H2O +-start +1 name$ = "Chabazite-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.221 #mol.m-2.s-1 +1001 An = 1.56e-4 #mol.m-2.s-1 +1002 Ab = 4.94e-5 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Chabazite-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Chalcedony# SiO2 M 60.08 g/mol #listed as Amorphous SiO2 in DB part 1 +-start +1 name$ = "Chalcedony" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 4.563e-4#mol/m2/s +1001 Ab = 0.0353#mol/m2/s +1002 na = 0.309 +1003 nb = -0.41 +1004 Ea = 41610 +1005 Eb = 73000 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1009 Sig = 1 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Chalcedony")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Chrysotile # Mg3Si2O5(OH4); M 278.9 g/mol +-start +1 name$ = "Chrysotile" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.8e-6 #mol.m-2.s-1 +1001 An = 2.0e-8 #mol.m-2.s-1 +1003 Ea = 27000 #J.mol-1 +1004 En = 27000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.25 +1011 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Chrysotile")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Chamosite# Fe5Al(AlSi3O10)(OH)8; M 713.44 g/mol +-start +1 name$ = "Chamosite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.5e-4 #mol.m-2.s-1 +1001 An = 4.7e-11 #mol.m-2.s-1 +1002 Ab = 2.0e-12 #mol.m-2.s-1 +1003 Ea = 30000 #J.mol-1 +1004 En = 15000 #J.mol-1 +1005 Eb = 15000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 nA = 0.74 +1009 nb = -0.19 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^nA * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Chamosite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + +Clinochlore-14A#Mg5Al(AlSi3O10)(OH)8; M 555.79 g/mol +-start +1 name$ = "Clinochlore-14A" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.5e-4 #mol.m-2.s-1 +1001 An = 4.7e-11 #mol.m-2.s-1 +1002 Ab = 2.0e-12 #mol.m-2.s-1 +1003 Ea = 30000 #J.mol-1 +1004 En = 15000 #J.mol-1 +1005 Eb = 15000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 nA = 0.74 +1009 nb = -0.19 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^nA * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Clinochlore-14A")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Clinochlore-7A# Mg5Al(AlSi3O10)(OH)8; M 555.79 g/mol +-start +1 name$ = "Clinochlore-7A" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.5e-4 #mol.m-2.s-1 +1001 An = 4.7e-11 #mol.m-2.s-1 +1002 Ab = 2.0e-12 #mol.m-2.s-1 +1003 Ea = 30000 #J.mol-1 +1004 En = 15000 #J.mol-1 +1005 Eb = 15000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 nA = 0.74 +1009 nb = -0.19 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^nA * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Clinochlore-7A")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Clinoptilolite-Ca# Ca1.5Al3Si15O36:12H2O +-start +1 name$ = "Clinoptilolite-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 15 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR ("Clinoptilolite-Ca") +/Sig)) +4000 moles = rate * time +5000 save moles +-end + +Clinoptilolite-Na# Na3Al3Si15O36:10H2O +-start +1 name$ = "Clinoptilolite-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 15 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Clinoptilolite-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Cristobalite(alpha)#SiO2; M 60.08 g/mol +-start +1 name$ = "Cristobalite(alpha)" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 4.03e-4#mol/m2/s +1001 Ab = 0.105#mol/m2/s +1002 na = 0.309 +1003 nb = -0.41 +1004 Ea = 45600 +1005 Eb = 80000 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1009 Sig = 1 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Cristobalite(alpha)")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Cristobalite(beta)#SiO2, M 60.08 g/mol +-start +1 name$ = "Cristobalite(beta)" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 4.03e-4#mol/m2/s +1001 Ab = 0.105#mol/m2/s +1002 na = 0.309 +1003 nb = -0.41 +1004 Ea = 45600 +1005 Eb = 80000 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1009 Sig = 1 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR ("Cristobalite(beta)")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Daphnite-14A#Fe5Al(AlSi3O10)(OH)8;M 713.44 g/mol +-start +1 name$ = "Daphnite-14A" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.5e-4 #mol.m-2.s-1 +1001 An = 4.7e-11 #mol.m-2.s-1 +1002 Ab = 2.0e-12 #mol.m-2.s-1 +1003 Ea = 30000 #J.mol-1 +1004 En = 15000 #J.mol-1 +1005 Eb = 15000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 nA = 0.74 +1009 nb = -0.19 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^nA * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Daphnite-14A")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Daphnite-7A#Fe5Al(AlSi3O10)(OH)8; M 713.44 g/mol +-start +1 name$ = "Daphnite-7A" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.5e-4 #mol.m-2.s-1 +1001 An = 4.7e-11 #mol.m-2.s-1 +1002 Ab = 2.0e-12 #mol.m-2.s-1 +1003 Ea = 30000 #J.mol-1 +1004 En = 15000 #J.mol-1 +1005 Eb = 15000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 nA = 0.74 +1009 nb = -0.19 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^nA * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Daphnite-7A")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Diopside #CaMgSi2O6; M 216.55 g/mol +-start +1 name$ = "Diopside" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 8.55e-5 #mol.m-2.s-1 +1001 An = 4.30e-4 #mol.m-2.s-1 +1003 Ea = 32654 #J.mol-1 +1004 En = 43866 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.25 +1009 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR ("Diopside")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Enstatite#MgSiO3;M 100.387 g/mol +-start +1 name$ = "Enstatite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 0.574 #mol.m-2.s-1 +1001 An = 6252 #mol.m-2.s-1 +1003 Ea = 46080 #J.mol-1 +1004 En = 89538 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.5 +1010 Sig = 1 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR ("Enstatite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Epidote#Ca2FeAl2Si3O12OH;M 483.215 g/mol +-start +1 name$ = "Epidote" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.09 #mol.m-2.s-1 +1001 An = 5.13e-5 #mol.m-2.s-1 +1002 Ab = 1.40e-9 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1004 En = 43200 #J.mol-1 +1005 Eb = 42300 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.30 +1009 nb = -0.4 +1010 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Epidote")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Epidote-ord#Ca2FeAl2Si3O12OH;M 483.215 g/mol +-start +1 name$ = "Epidote-ord" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.14e1 #mol.m-2.s-1 +1001 An = 5.13e-5 #mol.m-2.s-1 +1002 Ab = 1.40e-9 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1004 En = 43200 #J.mol-1 +1005 Eb = 42300 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.56 +1009 nb = -0.4 +1010 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Epidote-ord")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Fayalite #Fe2SiO4;M 203.771 g/mol +-start +1 name$ = "Fayalite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =1.20e6# mol.m-2.s-1 +1001 Ab =1.91e3# mol.m-2.s-1 +1002 Ea =70400# J/mol +1003 Eb =60900# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =0.44 +1008 nb =0.22 +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb)* S +2002 rplus = rplusa + rplusb +4000 rate = rplus * (1 - SR("Fayalite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Ferroactinolite #Ca2Fe5Si8O22(OH)2, M 970.053 g/mol, kinetic parameters from Tremolite +-start +1 name$ = "Ferroactinolite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +5 S = PARM(2)*TOT("water") +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 3.0e-3 #mol.m-2.s-1 +1001 An = 2.0e-5 #mol.m-2.s-1 +1002 Ea = 50000 #J.mol-1 +1003 En = 48000 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 n = 0.22 +1006 Sig = 8 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S +2001 rplusn = An* (exp(-En/ (R * Tk)))* S +2010 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Ferroactinolite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + +Forsterite #Mg2SiO4, M 140.692 g/mol +-start +1 name$ = "Forsterite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =14.8e4# mol.m-2.s-1 +1001 Ab =220# mol.m-2.s-1 +1002 Ea =70400# J/mol +1003 Eb =60900# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na = 0.44 +1008 nb = 0.22 + #Rate Equation +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusb +4000 rate = rplus * (1 - SR("Forsterite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Glass_Basalt#SiTi0.02Al0.36Fe0.19Mg0.28Ca0.26Na0.08K0.008O3.364 , M 122.566 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 122.566 else S = m0 * ((m/m0)^(2/3)) * 122.566 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR ("Glass_Basalt_leached_layer") < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR ("Glass_Basalt_leached_layer") > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 if (m0<=0) then go to 5000 +1001 Aa = 1.08e-4 #mol.m-2.s-1 +1003 Ea = 21500 #J.mol-1 +1006 R = 8.3144 #J.deg-1.mol-1 +1007 ACTI = (ACT ("H+")^3)/(ACT("Al+3")) +1008 n = 1/3 +1009 Sig = 1 + #rate equation +2000 rplus = Aa * ACTI^n * exp(-Ea/ (R * Tk)) * S +3000 rate = rplus * (1 - (SR ("Glass_Basalt_leached_layer")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Glass_Rhyolite#SiAl0.23Na0.13Fe0.05K0.05Ca0.03Mg0.007Ti0.004O2.536; M 84.165 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 84.165 else S = m0 * ((m/m0)^(2/3)) * 84.165 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR("Glass_Rhyolite_leached_layer") < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR("Glass_Rhyolite_leached_layer") > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.6e-3 #mol.m-2.s-1 +1002 Ab = 7.0e-8 #mol.m-2.s-1 +1003 Ea = 36000 #J.mol-1 +1005 Eb = 52000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.48 +1010 nb = -0.6 +1011 Sig = 1 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Glass_Rhyolite_leached_layer")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Glaucophane_ss#Na2Mg3Al2Si8O22(OH)2, M 783.531 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 783.531 else S = m0 * ((m/m0)^(2/3)) * 783.531 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 SR_Glaucophane =((SR ("Anthophyllite")*1)*(SR ("Jadeite")*2))*(SR ("Enstatite")*(-4)) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Glaucophane < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Glaucophane > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 220 #mol.m-2.s-1 +1001 Ab = 1.0e-4 #mol.m-2.s-1 +1002 Ea = 50000 #J.mol-1 +1003 Eb = 48000 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 na = 0.7 +1006 nb = -0.12 +1007 Sig = 8 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR_Glaucophane^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Grossular#Ca3Al2(SiO4)3, M 453 g/mol +-start +1 name$ = "Grossular" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.0e5#mol/m2/s +1001 An = 2.31e-4#mol/m2/s +1002 Ab = 6.0e-8#mol/m2/s +1003 na = 1 +1004 nb = -0.4 +1005 Ea = 60000 +1006 En = 43200 +1007 Eb = 42300 +1008 R = 8.314 #J.deg-1.mol-1 +1009 ACTI = act("H+") +10010 Sig = 3 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Grossular")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Heulandite-Ca# CaAl2Si7O18:6H2O +-start +1 name$ = "Heulandite-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 7 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Heulandite-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Heulandite-Na# Na2Al2Si7O18:5H2O +-start +1 name$ = "Heulandite-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 7 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Heulandite-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Hornblende_ss#Ca2(Mg4Al)(Si7Al)O22(OH)2, M 813.927 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 813.927 else S = m0 * ((m/m0)^(2/3)) * 813.927 * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +10 SR_Hornblende =((SR ("Tremolite")*1)*(SR ("Corundum")*1))*(SR ("Enstatite")*(-1)) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Hornblende < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Hornblende > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 5.0e-3 #mol.m-2.s-1 +1001 Ab = 2.1e-5 #mol.m-2.s-1 +1002 Ea = 50000 #J.mol-1 +1003 Eb = 48000 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 na = 0.17 +1006 nb = -0.12 +1007 Sig = 7 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR_Hornblende^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Illite# K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2 +-start +1 name$ = "Illite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 7.3e-4 #mol.m-2.s-1 +1001 An = 3.348e-3 #mol.m-2.s-1 +1002 Ab = 6.0e-8 #mol.m-2.s-1 +1003 Ea = 50000 #J.mol-1 +1004 En = 70000 #J.mol-1 +1005 Eb = 74000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1009 nb = -0.6 +1011 Sig = 3.5 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Illite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Jadeite# NaAl(SiO3)2;M 203.9 g/mol +-start +1 name$ = "Jadeite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 25 #mol.m-2.s-1 +1001 An = 2.70e5 #mol.m-2.s-1 +1003 Ea = 46080 #J.mol-1 +1004 En = 89538 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.5 +1010 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Jadeite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Kaolinite # Al2Si2O5(OH)4; M 258.16 g/mol +-start +1 name$ = "Kaolinite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.85 #mol.m-2.s-1 +1001 An = 4.15e-3 #mol.m-2.s-1 +1002 Ab = 2.40e-11 #mol.m-2.s-1 +1003 Ea = 73000 #J.mol-1 +1004 En = 67000 #J.mol-1 +1005 Eb = 61000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.45 +1010 nb = -0.76 +1011 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 -SR("Kaolinite")^(1/Sig)) +4000 moles = rate * time +5000 save moles +-end + +K-Feldspar #KAlSi3O8; M 278.33 g/mol +-start +1 name$ = "K-Feldspar" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.05 # mol.m-2.s-1 +1001 An = 1.08e-2 # mol.m-2.s-1 +1002 Ab = 1.2e-10 # mol.m-2.s-1 +1003 Ea = 51700 # J/mol +1004 En = 60000 # J/mol +1005 Eb = 62195 # J/mol +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") # +1008 Sig = 3 +1009 nA = 0.45 +1010 nb = -0.75 + #Rate Equation +3000 rplusa = Aa * ACTI^nA * exp (-Ea/ (R * Tk)) * S +3001 rplusn = An * exp (-En/ (R * Tk)) * S +3002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* ACTI^(nC) * S +3003 rplus = rplusa + rplusn + rplusb +4000 rate = rplus * (1 - SR("K-Feldspar")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Kyanite# Al2SiO5, M 162.9 g/mol +-start +1 name$ = "Kyanite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.115#mol/m2/s +1001 An = 1e-3#mol/m2/s +1002 Ab = 1.5e-13#mol/m2/s +1003 na = 0.15 +1004 nb = -1 +1005 Ea = 58000 +1006 En = 60000 +1007 Eb = 50000 +1008 R = 8.314 #J.deg-1.mol-1 +1009 ACTI = act("H+") +1001 Sig = 1 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusn = An* (exp(-En/ (R * Tk)))* S +2004 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Kyanite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Larnite #Ca2SiO4;M 172.237 g/mol +-start +1 name$ = "Larnite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 5.25e8# mol.m-2.s-1 +1001 Ab = 8.25e5# mol.m-2.s-1 +1002 Ea = 70400# J/mol +1003 Eb = 60900# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =0.44 +1008 nb =0.22 +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb)* S +2002 rplus = rplusa + rplusb +4000 rate = rplus * (1 - SR ("Larnite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Labradorite_ss# Ca0.68Na0.32Al1.68Si2.32O8, M 245.84 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 245.84 else S = m0 * ((m/m0)^(2/3)) * 245.84 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 SR_Labradorite=(SR ("Albite")*0.32)*(SR ("Anorthite")*0.68) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Labradorite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Labradorite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 5886.557 #mol.m-2.s-1 +1001 An = 0.17 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 1.0 +1010 nb = -0.35 +1011 Sig = 2.32 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +2010 SR_Labradorite=(SR ("Albite")*0.32)*(SR ("Anorthite")*0.68) +3000 rate = rplus * (1 - (SR_Labradorite^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Labradorite_ss_an55# Ca0.55Na0.45Al1.68Si2.32O8, M 245.84 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 245.84 else S = m0 * ((m/m0)^(2/3)) * 245.84 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 Labradorite_ss_an55=(SR ("Albite")*0.55)*(SR ("Anorthite")*0.55) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Labradorite_an55 < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Labradorite_an55 > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 5886.557 #mol.m-2.s-1 +1001 An = 0.17 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 1.0 +1010 nb = -0.35 +1011 Sig = 2.32 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (Labradorite_ss_an55^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Laumontite# CaAl2Si4O12:4.5H2O +-start +1 name$ = "Laumontite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.25 #mol.m-2.s-1 +1001 An = 1.39e-3 #mol.m-2.s-1 +1002 Ab = 7.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Laumontite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Lizardite #Mg3Si2O5(OH4); M 277 g/mol +-start +1 name$ = "Lizardite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.8e-6 #mol.m-2.s-1 +1001 An = 2.0e-8 #mol.m-2.s-1 +1003 Ea = 27000 #J.mol-1 +1004 En = 27000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.25 +1011 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Lizardite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Leonhardite# CaAl2Si4O12:3.5H2O +-start +1 name$ = "Leonhardite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.25 #mol.m-2.s-1 +1001 An = 1.39e-3 #mol.m-2.s-1 +1002 Ab = 7.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Leonhardite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Maximum_Microcline #KAlSi3O8; M 278.33 g/mol +-start +1 name$ = "Maximum_Microcline" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.05 # mol.m-2.s-1 +1001 An = 1.08e-2 # mol.m-2.s-1 +1002 Ab = 1.2e-10 # mol.m-2.s-1 +1003 Ea = 51700 # J/mol +1004 En = 60000 # J/mol +1005 Eb = 62195 # J/mol +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") # +1008 Sig = 3 +1009 nA = 0.45 +1010 nb = -0.75 + #Rate Equation +3000 rplusa = Aa * ACTI^nA * exp (-Ea/ (R * Tk)) * S +3001 rplusn = An * exp (-En/ (R * Tk)) * S +3002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* ACTI^(nC) * S +3003 rplus = rplusa + rplusn + rplusb +4000 rate = rplus * (1 - SR("Maximum_Microcline")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Mesolite# Ca0.667Na0.666Al2Si3O10:2.667H2O +-start +1 name$ = "Mesolite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.97 #mol.m-2.s-1 +1001 An = 1.11e-3 #mol.m-2.s-1 +1002 Ab = 5.54e-4 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Mesolite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Montmor-Ca# Ca.175Mg.35Al1.65Si4O10(OH)2 +-start +1 name$ = "Montmor-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Montmor-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + +Montmor-Mg# Mg.525Al1.65Si4O10(OH)2; M 363.6 g/mol +-start +1 name$ = "Montmor-Mg" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Montmor-Mg")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Montmor-K# +-start +1 name$ = "Montmor-K" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Montmor-K")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Mordenite-Ca# Ca0.5AlSi5O12:4H2O +-start +1 name$ = "Mordenite-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000 else goto 1000 # warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 else goto 1000# warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 5 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Mordenite-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Mordenite-Na# NaAlSi5O12:3H2O +-start +1 name$ = "Mordenite-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 5 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Mordenite-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Muscovite #KAl3Si3O10(OH)2, M 398.303 g/mol +-start +1 name$ = "Muscovite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 0.000126#mol.m-2.s-1 +1001 An = 0.00000631#mol.m-2.s-1 +1002 Ab = 0.0000316#mol.m-2.s-1 +1004 Ea = 41311 #J.mol-1 +1005 En = 39301 #J.mol-1 +1006 Eb = 56950 #J.mol-1 +1008 R = 8.314 #J.deg-1.mol-1 +1009 nA = 0.37 +1010 nb = -0.22 +2000 Sig = 3 + #rate equations +2005 rplusa = Aa* (exp(-Ea/ (R * Tk)))*((act("H+"))^nA )* S +2006 rplusn = An* (exp(-En/ (R * Tk)))* S +2007 rplusb = Ab* (exp(-Eb/ (R * Tk)))*((act("H+"))^nb)* S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Muscovite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Natrolite# Na2Al2Si3O10:2H2O +-start +1 name$ = "Natrolite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.97 #mol.m-2.s-1 +1001 An = 1.11e-3 #mol.m-2.s-1 +1002 Ab = 5.54e-4 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Natrolite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Nepheline #NaAlSiO4 +-start +1 name$ = "NaAlSiO4" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 5e7 #mol.m-2.s-1 +1001 An = 0.1 #mol.m-2.s-1 +1002 Ab = 7.5e-5 #mol.m-2.s-1 +1003 Ea = 63000 #J.mol-1 +1004 En = 58500 #J.mol-1 +1005 Eb = 58000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 1.0 +1009 nb = -0.4 +1011 Sig = 1 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("NaAlSiO4")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Nontronite-Ca# Ca.175Fe2Al.35Si3.65H2O12; M 424.7 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Nontronite-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Nontronite-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Nontronite-K# K.35Fe2Al.35Si3.65H2O12; M 431.3 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Nontronite-K" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Nontronite-K")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Nontronite-Mg# Mg.175Fe2Al.35Si3.65H2O12; M 421.9 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Nontronite-Mg" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Nontronite-Mg")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Nontronite-Na# Na.35Fe2Al.35Si3.65H2O12; M 425.7 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Nontronite-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Nontronite-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Oligoclase_ss#Ca0.186Na0.814Al1.186Si2.814O8, M 265.2 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 265.2 else S = m0 * ((m/m0)^(2/3)) * 265.2 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 SR_Oligoclase=(SR ("Albite")*0.814)*(SR ("Anorthite")*0.186) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Oligoclase < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Oligoclase > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 6.8 #mol.m-2.s-1 +1001 An = 0.2 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.38 +1010 nb = -0.35 +1011 Sig = 2.814 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR_Oligoclase^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Olivine_ss#Mg1.8Fe0.2SiO4;M 147.31 g/mol +-start + 2 if (PARM(1) = 0) then goto 3 else goto 5 + 3 if PARM(3) = 0 then S = PARM(2) * m * 147.31 else S = m0 * ((m/m0)^(2/3)) * 113.4 * PARM(2) + 4 GOTO 1000 + 5 S = PARM(2)*TOT("water") +10 SR_Olivine=(SR ("Forsterite")*0.9)*(SR ("Fayalite")*0.1) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Olivine < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Olivine > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =14.8e4# mol.m-2.s-1 # Forsterite rate! +1001 Ab =220# mol.m-2.s-1 # Forsterite rate! +1002 Ea =70400# J/mol +1003 Eb =60900# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na = 0.44 +1008 nb = 0.22 +#Rate Equation +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR_Olivine^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Paragonite # NaAl3Si3O10(OH)2 +-start +1 name$ = "Paragonite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 7.3e-4 #mol.m-2.s-1 +1001 An = 3.48e-3 #mol.m-2.s-1 +1002 Ab = 6.0e-8 #mol.m-2.s-1 +1003 Ea = 50000 #J.mol-1 +1004 En = 70000 #J.mol-1 +1005 Eb = 74000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1009 nb = -0.6 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Paragonite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Pargasite #NaCa2Al3Mg4Si6O22(OH)2, M 835.814 g/mol, kinetic parameters from glaucophane in DB P1 +-start +1 name$ = "Pargasite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 3.327e8 #mol.m-2.s-1 +1001 Ab = 5000 #mol.m-2.s-1 +1002 Ea = 85000 #J.mol-1 +1003 Eb = 94400 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 na = 0.7 +1006 nb = -0.12 +1007 Sig = 6 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2010 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Pargasite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Phlogopite #KAlMg3Si3O10(OH)2; M 417.25 +-start +1 name$ = "Phlogopite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.90e-7 #mol.m-2.s-1 +1001 An = 5e-9 #mol.m-2.s-1 +1002 Ab = 4e-10 #mol.m-2.s-1 +1003 Ea = 18200 #J.mol-1 +1004 En = 22000 #J.mol-1 +1005 Eb = 25500 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.5 +1009 nb = -0.16 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Phlogopite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Prehnite#Ca2Al2Si3O10(OH)2 ;M 415.1 g/mol +-start +1 name$ = "Prehnite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.30e3 #mol.m-2.s-1 +1001 An = 1.0 #mol.m-2.s-1 +1002 Ab = 1.53e1 #mol.m-2.s-1 +1003 Ea = 77000 #J.mol-1 +1004 En = 80000 #J.mol-1 +1005 Eb = 80000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.35 +1009 nb = -0.075 +1010 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Prehnite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Pyrophyllite#Al2Si4O10(OH)2, M 363.908 g/mol +-start +1 name$ = "Pyrophyllite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.60e4 #mol.m-2.s-1 +1001 An = 1.5e-1 #mol.m-2.s-1 +1002 Ab = 2.0e-8 #mol.m-2.s-1 +1003 Ea = 73000 #J.mol-1 +1004 En = 67000 #J.mol-1 +1005 Eb = 61000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.7 +1010 nb = -0.7 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Pyrophyllite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Quartz#SiO2; M 60.08 g/mol +-start +1 name$ = "Quartz" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 4.03e-4#mol/m2/s +1001 Ab = 0.105#mol/m2/s +1002 na = 0.309 +1003 nb = -0.41 +1004 Ea = 45600 +1005 Eb = 80000 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1009 Sig = 1 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Quartz")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Riebeckite_ss#Na2Fe5Si8O22(OH)2, M 935.877 g/mol, kinetic parameters from tremolite +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 935.877 else S = m0 * ((m/m0)^(2/3)) * 935.877 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 SR_Riebeckite =((SR ("Wollastonite")*1)*(SR ("Jadeite")*2))*(SR ("Sillimanite")*(-2)) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Riebeckite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Riebeckite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 3.0e-3 #mol.m-2.s-1 +1001 An = 2.0e-5 #mol.m-2.s-1 +1002 Ea = 50000 #J.mol-1 +1003 En = 48000 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 n = 0.22 +1006 Sig = 8 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S +2001 rplusn = An* (exp(-En/ (R * Tk)))* S +2010 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR_Riebeckite^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Sanidine_high #KAlSi3O8; M 278.33 g/mol, kinetic parameters from K-feldspar in DB P1 +-start +1 name$ = "Sanidine_high" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.05 # mol.m-2.s-1 +1001 An = 1.08e-2 # mol.m-2.s-1 +1002 Ab = 1.2e-10 # mol.m-2.s-1 +1003 Ea = 51700 # J/mol +1004 En = 60000 # J/mol +1005 Eb = 62195 # J/mol +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") # +1008 Sig = 3 +1009 nA = 0.45 +1010 nb = -0.75 + #Rate Equation +3000 rplusa = Aa * ACTI^nA * exp (-Ea/ (R * Tk)) * S +3001 rplusn = An * exp (-En/ (R * Tk)) * S +3002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* ACTI^(nC) * S +3003 rplus = rplusa + rplusn + rplusb +4000 rate = rplus * (1 - SR("Sanidine_high")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Saponite-Fe-Ca#Ca.175Fe3Al.35Si3.65O10(OH)2; M 480.5 g/mol +-start +1 name$ = "Saponite-Fe-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Fe-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Fe-Fe#Fe3.175Al.35Si3.65O10(OH)2; M 483.3 g/mol +-start +1 name$ = "Saponite-Fe-Fe" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Fe-Fe")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Fe-K#K.35Fe3Al.35Si3.65O10(OH)2; M 487.2 g/mol +-start +1 name$ = "Saponite-Fe-K" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Fe-K")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Fe-Mg#Mg.175Fe3Al.35Si3.65O10(OH)2 ; M 477.7 g/mol +-start +1 name$ = "Saponite-Fe-Mg" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Fe-Mg")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Fe-Na#Na.35Fe3Al.35Si3.65O10(OH)2; M 481.5 g/mol +-start +1 name$ = "Saponite-Fe-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Fe-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Mg-Ca#Ca.175Mg3Al.35Si3.65O10(OH)2 ; M 385.9 g/mol +-start +1 name$ = "Saponite-Mg-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Mg-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Mg-Fe#Fe.175Mg3Al.35Si3.65O10(OH)2 ; M 388.6 g/mol +-start +1 name$ = "Saponite-Mg-Fe" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Mg-Fe")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Mg-K#K.35Mg3Al.35Si3.65O10(OH)2 ; M 392.6 g/mol +-start +1 name$ = "Saponite-Mg-K" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Mg-K")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Mg-Mg#Mg3.175Al.35Si3.65O10(OH)2 ; M 383.0 g/mol +-start +1 name$ = "Saponite-Mg-Mg" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Mg-Mg")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Mg-Na#Na.35Mg3Al.35Si3.65O10(OH)2; M 386.9 g/mol +-start +1 name$ = "Saponite-Mg-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Mg-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Scolecite# CaAl2Si3O10:3H2O +-start +1 name$ = "Scolecite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.97 #mol.m-2.s-1 +1001 An = 1.11e-3 #mol.m-2.s-1 +1002 Ab = 5.54e-4 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR ("Scolecite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Sepiolite #Mg4Si6O15(OH)2:6H2O,653.22 g/mol +-start +1 name$ = "Sepiolite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.89e-3 #mol.m-2.s-1 +1001 An = 8.0e-7 #mol.m-2.s-1 +1002 Ea = 50200 #J.mol-1 +1003 En = 40700 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 n = 0.248 +1006 Sig = 6 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S +2001 rplusn = An* (exp(-En/ (R * Tk)))* S +2010 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Sepiolite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +SiO2(am)#M 60.08 g/mol +-start +1 name$ = "SiO2(am)" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 4.563e-4#mol/m2/s +1001 Ab = 0.0353#mol/m2/s +1002 na = 0.309 +1003 nb = -0.41 +1004 Ea = 41610 +1005 Eb = 73000 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1009 Sig = 1 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("SiO2(am)") ^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Smectite-high-Fe-Mg# Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 +-start +1 name$ = "Smectite-high-Fe-Mg" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.5 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Smectite-high-Fe-Mg")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + +Smectite-low-Fe-Mg# Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12; 395.5 g/mol +-start +1 name$ = "Smectite-low-Fe-Mg" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.75 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Smectite-low-Fe-Mg")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Spodumene# LiAlSi2O6;M 187.9 g/mol +-start +1 name$ = "Spodumene" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 490 #mol.m-2.s-1 +1001 An = 5.40e6 #mol.m-2.s-1 +1003 Ea = 46080 #J.mol-1 +1004 En = 89538 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.5 +1010 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Spodumene")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Stilbite# Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 +-start +1 name$ = "Stilbite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 3.75 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Stilbite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Stilbite-Ca# CaAl2Si7O18:7H2O +-start +1 name$ = "Stilbite-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Stilbite-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Talc #Mg3Si4O10(OH)2,379.259 g/mol +-start +1 name$ = "Talc" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 0.004424914 #mol.m-2.s-1 +1001 An = 1.56e-6 #mol.m-2.s-1 +1002 Ea = 50200 #J.mol-1 +1003 En = 40700 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 n = 0.36 +1006 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S +2001 rplusn = An* (exp(-En/ (R * Tk)))* S +2010 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Talc")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Tremolite #Ca2Mg5Si8O22(OH)2, 812.353 g/mol +-start +1 name$ = "Tremolite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 3.0e-3 #mol.m-2.s-1 +1001 An = 2.0e-5 #mol.m-2.s-1 +1002 Ea = 50000 #J.mol-1 +1003 En = 48000 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 n = 0.22 +1006 Sig = 8 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S +2001 rplusn = An* (exp(-En/ (R * Tk)))* S +2010 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Tremolite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Thomsonite# Ca2NaAl5Si5O20:6H2O +-start +1 name$ = "Thomsonite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.97 #mol.m-2.s-1 +1001 An = 1.11e-3 #mol.m-2.s-1 +1002 Ab = 5.54e-4 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 5 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Thomsonite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Wollastonite#CaSiO3;M 117.1 g/mol +-start +1 name$ = "Wollastonite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 700 #mol.m-2.s-1 +1001 Ab = 20 #mol.m-2.s-1 +1003 Ea = 56000 #J.mol-1 +1004 Eb = 52000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.4 +1009 nb = 0.15 +1010 Sig = 1 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Wollastonite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Zoisite#Ca2Al3(SiO4)3OH;M 457.1 g/mol +-start +1 name$ = "Zoisite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.09 #mol.m-2.s-1 +1001 An = 5.13e-5 #mol.m-2.s-1 +1002 Ab = 1.40e-9 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1004 En = 43200 #J.mol-1 +1005 Eb = 42300 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.30 +1009 nb = -0.4 +1010 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Zoisite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +#### Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals############################### + +Anglesite #PbSO4; M 303.264 g/mol +-start +1 name$ = "Anglesite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.0e-2 #mol.m-2.s-1 +1002 Ab = 2e-14 #mol.m-2.s-1 +1003 Ea = 26000 #J.mol-1 +1005 Eb = 26000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.11 +1009 nb = -1.0 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR ("Anglesite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Anhydrite #CaSO4; M 136.14 g/mol +-start +1 name$ = "Anhydrite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.30e3 #mol.m-2.s-1 +1003 Ea = 37700 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.11 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Anhydrite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Fluorapatite #Ca5(PO4)3F ; M 504.302 g/mol +-start +1 name$ = "Fluorapatite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 80 #mol.m-2.s-1 +1002 Ab = 3e-2 #mol.m-2.s-1 +1003 Ea = 43000 #J.mol-1 +1005 Eb = 43000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.8 +1009 nb = 0.2 +1010 Sig = 5 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR ("Fluorapatite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Hydroxyapatite #Ca5(OH)(PO4)3 ; M 502.31 g/mol +-start +1 name$ = "Hydroxyapatite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 80 #mol.m-2.s-1 +1002 Ab = 3e-2 #mol.m-2.s-1 +1003 Ea = 43000 #J.mol-1 +1005 Eb = 43000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.8 +1009 nb = 0.2 +1010 Sig = 5 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR ("Hydroxyapatite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Barite #BaSO4 ; M 233.404 g/mol +-start +1 name$ = "Barite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 2.5e-3 #mol.m-2.s-1 +1003 Ea = 26000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.11 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Barite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Boehmite #AlO2H : M 59.988 g/mol +-start +1 name$ = "Boehmite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 2.85 #mol.m-2.s-1 +1001 An = 4.2e-3 #mol.m-2.s-1 +1002 Ab = 5.4e-11 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 60000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 1.0 +1009 nb = -1 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Boehmite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Brucite #Mg(OH)2 ; M 58.32 g/mol +-start +1 name$ = "Brucite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.2e4 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.19 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Brucite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Celestite #SrSO4 ; M 183.684 g/mol +-start +1 name$ = "Celestite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 3.8e-2 #mol.m-2.s-1 +1003 Ea = 24000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.11 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Celestite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Diaspore #AlHO2 : M 59.99 g/mol +-start +1 name$ = "Diaspore" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 2.85 #mol.m-2.s-1 +1001 An = 4.2e-3 #mol.m-2.s-1 +1002 Ab = 5.4e-11 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 60000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 1.0 +1009 nb = -1.0 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Diaspore")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Fluorite #CaF2 ; M 78.075 g/mol +-start +1 name$ = "Fluorite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.2e6 #mol.m-2.s-1 +1003 Ea = 75000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.12 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Fluorite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Gibbsite #Al(OH)3 : M 78.00 g/mol +-start +1 name$ = "Gibbsite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 20.0 #mol.m-2.s-1 +1001 An = 3.0e-2 #mol.m-2.s-1 +1002 Ab = 3.0e-10 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 60000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 1.0 +1009 nb = -1.0 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Gibbsite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Gypsum #CaSO4:2H2O : M 172.17 g/mol +-start +1 name$ = "Gypsum" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.8e4 #mol.m-2.s-1 +1003 Ea = 37700 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.11 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Gypsum")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Halite #NaCl : M 58.44 g/mol +-start +1 name$ = "Halite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1001 An = 3.3e-4 #mol.m-2.s-1 +1004 En = -22340 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1010 Sig = 1 + #rate equation +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2003 rplus =rplusn +3000 rate = rplus * (1 - (SR ("Halite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Monazite-Ce #CePO4 : M 235.087 g/mol +-start +1 name$ = "Monazite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.0e-4 #mol.m-2.s-1 +1001 An = 1.0e-7 #mol.m-2.s-1 +1002 Ab = 1.2e-11 #mol.m-2.s-1 +1003 Ea = 43000 #J.mol-1 +1004 En = 43000 #J.mol-1 +1005 Eb = 43000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.7 +1009 nb = -0.5 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Monazite-Ce")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Periclase #MgO : M 40.304 g/mol +-start +1 name$ = "Periclase" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.2e4 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.19 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Periclase")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Pyromorphite #Pb5(PO4)3Cl ; M 1356.365 g/mol +-start +1 name$ = "Pyromorphite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 58 #mol.m-2.s-1 +1003 Ea = 43000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.68 +1010 Sig = 5 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Pyromorphite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Variscite #AlPO4:2H2O ; M 157.983 g/mol +-start +1 name$ = "Variscite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.0e-4 #mol.m-2.s-1 +1002 Ab = 2.4e-7 #mol.m-2.s-1 +1003 Ea = 43000 #J.mol-1 +1005 Eb = 43000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.3 +1009 nb = -0.3 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR ("Variscite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +## carbonates + +Aragonite #CaCO3; M 100.0869 g/mol +-start +1 name$ = "Aragonite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =11.025# mol.m-2.s-1 +1001 Ac = 122.5 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =1 +1008 kc =160 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Aragonite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Calcite #CaCO3; M 100.0869 g/mol +-start +1 name$ = "Calcite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =5.625# mol.m-2.s-1 +1001 Ac = 62.5 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =1 +1008 kc =160 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Calcite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Cerussite #PbCO3; M 267.2089 g/mol +-start +1 name$ = "Cerussite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =2.55# mol.m-2.s-1 +1001 Ac = 45.45 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =1 +1008 kc =160 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Cerussite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Dawsonite # NaAlCO3(OH)2 : M 144.0 g/mol +-start +1 name$ = "Dawsonite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =1.6e5# mol.m-2.s-1 +1001 Ac = 0.3 # mol.m-2.s-1 +1002 Ea =55000# J/mol +1003 Eac =55000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =1 +1008 kc =0 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Dawsonite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Dolomite # CaMg(CO3)2: M 184.40 g/mol !!! +-start +1 name$ = "Dolomite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =1.2e-3# mol.m-2.s-1 +1001 Ac = 650 # mol.m-2.s-1 +1002 Ea =10000# J/mol +1003 Eac =65000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1.9 +1007 na =0.5 +1008 kc =160 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Dolomite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Gaspite # NiCO3: M 118.702 g/mol +-start +1 name$ = "Gaspite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =2.6e-6# mol.m-2.s-1 +1001 Ac = 6.73e-3 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 3.73 +1007 na =0.55 +1008 kc =1000 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Gaspite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Magnesite # MgCO3: M 84.314 g/mol +-start +1 name$ = "Magnesite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =5e-4# mol.m-2.s-1 +1001 Ac = 2.7e-2 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =45000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 3.94 +1007 na =0.66 +1008 kc =380 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Magnesite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Otavite # CdCO3: M 172.419 g/mol +-start +1 name$ = "Otavite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =1.02# mol.m-2.s-1 +1001 Ac = 11.36 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =1 +1008 kc =160 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Otavite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Rhodochrosite #MnCO3 : M 114.95 g/mol +-start +1 name$ = "Rhodochrosite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =2.28e-3# mol.m-2.s-1 +1001 Ac = 0.4 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 4.65 +1007 na =0.5 +1008 kc =1000 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Rhodochrosite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Siderite # FeCO3: M 115.856 g/mol !!! +-start +1 name$ = "Siderite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =2e-3# mol.m-2.s-1 +1001 Ac = 0.2 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 4 +1007 na =0.7 +1008 kc =160 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Siderite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Smithsonite # ZnCO3: M 125.399 g/mol !!! +-start +1 name$ = "Smithsonite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =1.94# mol.m-2.s-1 +1001 Ac = 8.89 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 2 +1007 na =1 +1008 kc =200 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Smithsonite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Strontianite # ZnCO3: M 125.399 g/mol +-start +1 name$ = "Strontianite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =2.2e-3# mol.m-2.s-1 +1001 Ac = 8.89 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =1 +1008 kc =240 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Strontianite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Witherite # BaCO3: M 197.349 g/mol !!! +-start +1 name$ = "Witherite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =35# mol.m-2.s-1 +1001 Ac = 12 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =1 +1008 kc =160 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Witherite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +###! + + + From 93ba7f97c3cae183ab15432a3b2da64241572c90 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Mon, 22 Apr 2024 09:41:41 -0600 Subject: [PATCH 23/57] Tony's latest databases --- Amm.dat | 16 ++++++++-------- phreeqc.dat | 16 ++++++++-------- pitzer.dat | 10 +++++----- 3 files changed, 21 insertions(+), 21 deletions(-) diff --git a/Amm.dat b/Amm.dat index b1d6a9d9..06ac6b41 100644 --- a/Amm.dat +++ b/Amm.dat @@ -63,14 +63,14 @@ SOLUTION_SPECIES H+ = H+ -gamma 9.0 0 -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 # for viscosity parameters see ref. 4 - -dw 9.31e-9 838 16.315 0.809 2.376 24.01 0 -# Dw(25 C) dw_T a a2 visc a3 a_v_dif + -dw 9.31e-9 838 16.315 0 2.376 24.01 0 +# Dw(25 C) dw_T a a2 visc a3 a_v_dif # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif -# For SC, Dw(TK) *= (viscos_0_tc / viscos)^2.376 -# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. -# a3 = -10 ? ka = DH_B * a * mu^a2 (Define a3 = -10) (not used in this database.) +# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 2.376 for H+) +# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm) +# a3 = -10 ? ka = DH_B * a * mu^a2 (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.) # -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database) # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT. @@ -363,10 +363,10 @@ Ca+2 + CO3-2 = CaCO3 -dw 4.46e-10 # complexes: calc'd with the Pikal formula -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt Ca+2 + CO3-2 + H+ = CaHCO3+ - -log_k 11.435; -delta_h -0.871 kcal - -analytic 1317.0071 0.34546894 -39916.84 -517.70761 563713.9 + -log_k 10.91; -delta_h 4.38 kcal + -analytic -6.009 3.377e-2 2044 -gamma 6.0 0 - -Vm 3.1911 .0104 5.7459 -2.7794 .3084 5.4 # supcrt + -Vm 30.19 .010 5.75 -2.78 .308 5.4 -dw 5.06e-10 Ca+2 + SO4-2 = CaSO4 -log_k 2.25 diff --git a/phreeqc.dat b/phreeqc.dat index 81550e9e..eb6e2aa1 100644 --- a/phreeqc.dat +++ b/phreeqc.dat @@ -63,14 +63,14 @@ SOLUTION_SPECIES H+ = H+ -gamma 9.0 0 -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 # for viscosity parameters see ref. 4 - -dw 9.31e-9 838 16.315 0.809 2.376 24.01 0 -# Dw(25 C) dw_T a a2 visc a3 a_v_dif + -dw 9.31e-9 838 16.315 0 2.376 24.01 0 +# Dw(25 C) dw_T a a2 visc a3 a_v_dif # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif -# For SC, Dw(TK) *= (viscos_0_tc / viscos)^2.376 -# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. -# a3 = -10 ? ka = DH_B * a * mu^a2 (Define a3 = -10) (not used in this database.) +# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 2.376 for H+) +# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm) +# a3 = -10 ? ka = DH_B * a * mu^a2 (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.) # -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database) # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT. @@ -373,10 +373,10 @@ Ca+2 + CO3-2 = CaCO3 -dw 4.46e-10 # complexes: calc'd with the Pikal formula -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt Ca+2 + CO3-2 + H+ = CaHCO3+ - -log_k 11.435; -delta_h -0.871 kcal - -analytic 1317.0071 0.34546894 -39916.84 -517.70761 563713.9 + -log_k 10.91; -delta_h 4.38 kcal + -analytic -6.009 3.377e-2 2044 -gamma 6.0 0 - -Vm 3.1911 .0104 5.7459 -2.7794 .3084 5.4 # supcrt + -Vm 30.19 .010 5.75 -2.78 .308 5.4 -dw 5.06e-10 Ca+2 + SO4-2 = CaSO4 -log_k 2.25 diff --git a/pitzer.dat b/pitzer.dat index 4b40edcb..56a4c755 100644 --- a/pitzer.dat +++ b/pitzer.dat @@ -29,20 +29,20 @@ Sr Sr+2 0 Sr 87.62 # redox-uncoupled gases Hdg Hdg 0 Hdg 2.016 # H2 gas Oxg Oxg 0 Oxg 32 # Oxygen gas -Mtg Mtg 0.0 Mtg 16.032 # CH4 gas -Sg H2Sg 0.0 H2Sg 32.064 # H2S gas +Mtg Mtg 0 Mtg 16.032 # CH4 gas +Sg H2Sg 0 H2Sg 32.064 # H2S gas Ntg Ntg 0 Ntg 28.0134 # N2 gas SOLUTION_SPECIES H+ = H+ -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 # for viscosity parameters see ref. 4 - -dw 9.31e-9 823 5.314 0 3.0 24.01 0 + -dw 9.31e-9 823 5.55 0 3.07 24.01 0 # Dw(25 C) dw_T a a2 visc a3 a_v_dif # Dw(TK) = 9.31e-9 * exp(823 / TK - 823 / 298.15) * viscos_0_25 / viscos_0_tc # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif -# For SC, Dw(TK) *= (viscos_0_tc / viscos)^3.0 -# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5 in DHO eqn. +# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 3.07 for H+) +# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm) # a3 = -10 ? ka = DH_B * a * mu^a2 in DHO. (Define a3 = -10.) # -5 < a3 < 5 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) From 71e10f579d1213a98c64c9f1ceb27ebea2a5b0de Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Mon, 6 May 2024 16:48:38 -0600 Subject: [PATCH 24/57] Removed CALCULATE_VALUES, added MEAN_GAMMAS, made phreeqc_rates.dat, updated CMakeLists, ran all examples, added test case ss_kinetics --- Amm.dat | 200 +--- CMakeLists.txt | 2 + Makefile.am | 2 + kinetic_rates.dat | 152 --- phreeqc.dat | 199 +--- phreeqc_rates.dat | 2711 +++++++++++++++++++++++++++++++++++++++++++++ pitzer.dat | 45 +- 7 files changed, 2781 insertions(+), 530 deletions(-) delete mode 100644 kinetic_rates.dat create mode 100644 phreeqc_rates.dat diff --git a/Amm.dat b/Amm.dat index 06ac6b41..4f815c5b 100644 --- a/Amm.dat +++ b/Amm.dat @@ -1557,163 +1557,28 @@ SURFACE_SPECIES Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22 Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69 - -CALCULATE_VALUES - -#INCLUDE$ \phreeqc\database\kinetic_rates.dat -# Loads subroutines for calculating mineral dissolution rates compiled by Palandri and Kharaka (2004), Sverdrup et al. (2019), and Hermanska et al., 2022, 2023. -# Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters. - -# For an example file using the rates, see: kinetic_rates.phr from https://www.hydrochemistry.eu/exmpls/kin_silicates.html - -# References -# Palandri, J.L. and Kharaka, J.K. (2004). A compilation of rate parameters of water-mineral interaction kinetics for application to geochemical modeling. USGS Open-File Report 2004-1068. -# Sverdrup, H.U., Oelkers, E., Erlandsson Lampa, M., Belyazid, S., Kurz, D. and Akselsson, C. (2019). Reviews and Syntheses: weathering of silicate minerals in soils and watersheds: parameterization of the weathering kinetics module in the PROFILE and ForSAFE models. Biogeosciences Discuss. 1-58. -# Hermansk, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2022. A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology, 597, p.120807 -# Hermansk, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2023. A comprehensive and consistent mineral dissolution rate database: Part II: Secondary silicate minerals. Chemical Geology, p.121632. -# Subroutines for calculating mineral dissolution rates from compilations by Palandri and Kharaka (2004), Sverdrup et al. (2019), and Hermanska et al., 2022, 2023. -# Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters. - # The data are entered in a KINETICS block with -parms. For example for the Albite rate of Palandri and Kharaka, Table 13: - - # KINETICS 1 - # Albite_PK - # -formula NaAlSi3O8 - - # # parms affinity_factor m^2/mol roughness, lgkH e_H nH, lgkH2O e_H2O, lgkOH e_OH nOH - # # parm number 1 2 3, 4 5 6, 7 8, 9 10 11 - - # -parms 0 1 1, -10.16 65.0 0.457, -12.56 69.8, -15.60 71.0 -0.572 # parms 4-11 from TABLE 13 - - # In the RATES block, they are stored in memory, and retrieved by the subroutine calc_value("Palandri_rate"). - - # RATES - # Albite_PK # Palandri and Kharaka, 2004 - # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END - # 20 put(affinity, -99, 1) # store value in memory - # 30 for i = 2 to 11 : put(parm(i), -99, i) : next i - # 40 SAVE calc_value("Palandri_rate") - # -end - -Palandri_rate -# in KINETICS, define 11 parms: -# affinity_factor m^2/mol roughness, lgkH e_H nH, lgkH2O e_H2O, lgkOH e_OH nOH -# parm number 1 2 3, 4 5 6, 7 8, 9 10 11 -10 affinity = get(-99, 1) # retrieve number from memory -20 -30 REM # specific area m2/mol, surface roughness -40 sp_area = get(-99, 2) : roughness = get(-99, 3) -50 -60 REM # temperature factor, gas constant -70 dif_temp = 1 / TK - 1 / 298 : R = 2.303 * 8.314e-3 : dT_R = dif_temp / R -80 -90 REM # rate by H+ -100 lgk_H = get(-99, 4) : e_H = get(-99, 5) : nH = get(-99, 6) -110 rate_H = 10^(lgk_H - e_H * dT_R) * ACT("H+")^nH -120 -130 REM # rate by hydrolysis -140 lgk_H2O = get(-99, 7) : e_H2O = get(-99, 8) -150 rate_H2O = 10^(lgk_H2O - e_H2O * dT_R) -160 -170 REM # rate by OH- -180 lgk_OH = get(-99, 9) : e_OH = get(-99, 10) : nOH = get(-99, 11) -190 rate_OH = 10^(lgk_OH - e_OH * dT_R) * ACT("H+")^nOH -200 -210 rate = rate_H + rate_H2O + rate_OH -220 area = sp_area * M0 * (M / M0)^0.67 -230 -240 rate = area * roughness * rate * affinity -250 SAVE rate * TIME --end - -Sverdrup_rate -# in KINETICS, define 34 parms: -# affinity m^2/mol roughness, temperature_factors (TABLE 4): e_H e_H2O e_CO2 e_OA e_OH,\ -# (TABLE 3): pkH nH yAl CAl xBC CBC, pKH2O yAl CAl xBC CBC zSi CSi, pKCO2 nCO2 pkOrg nOrg COrg, pkOH wOH yAl CAl xBC CBC zSi CSi -10 affinity = get(-99, 1) -20 -30 REM # specific area m2/mol, surface roughness -40 sp_area = get(-99, 2) : roughness = get(-99, 3) -50 -60 REM # temperature factors -70 dif_temp = 1 / TK - 1 / 281 -80 e_H = get(-99, 4) : e_H2O = get(-99, 5) : e_CO2 = get(-99, 6) : e_OA = get(-99, 7) : e_OH = get(-99, 8) -90 -100 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") -110 aAl = act("Al+3") -120 aSi = act("H4SiO4") -130 R = tot("OrganicMatter") -140 -150 REM # rate by H+ -160 pkH = get(-99, 9) : nH = get(-99, 10) : yAl = get(-99, 11) : CAl = get(-99, 12) : xBC = get(-99, 13) : CBC = get(-99, 14) -170 pk_H = pkH - 3 + e_H * dif_temp -180 CAl = CAl * 1e-6 -190 CBC = CBC * 1e-6 -200 rate_H = 10^-pk_H * ACT("H+")^nH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC) -210 -220 REM # rate by hydrolysis -230 pkH2O = get(-99, 15) : yAl = get(-99, 16) : CAl = get(-99, 17) : xBC = get(-99, 18) : CBC = get(-99, 19) : zSi = get(-99, 20) : CSi = get(-99, 21) -240 CAl = CAl * 1e-6 -250 CBC = CBC * 1e-6 -260 CSi = CSi * 1e-6 -270 pk_H2O = pkH2O - 3 + e_H2O * dif_temp -280 rate_H2O = 10^-pk_H2O / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi) -290 -300 REM # rate by CO2 -310 pKCO2 = get(-99, 22) : nCO2 = get(-99, 23) -320 pk_CO2 = pkCO2 - 3 + e_CO2 * dif_temp -330 rate_CO2 = 10^-pk_CO2 * SR("CO2(g)")^nCO2 -340 -350 REM # rate by Organic Acids -360 pkOrg = get(-99, 24) : nOrg = get(-99, 25) : COrg = get(-99, 26) -370 COrg = COrg * 1e-6 -380 pk_Org = pkOrg - 3 + e_OA * dif_temp -390 rate_Org = 10^-pk_Org * (R / (1 + R / COrg))^nOrg -400 -410 REM # rate by OH- -420 pkOH = get(-99, 27) : wOH = get(-99, 28) : yAl = get(-99, 29) : CAl = get(-99, 30) : xBC = get(-99, 31) : CBC = get(-99, 32) : zSi = get(-99, 33) : CSi = get(-99, 34) -430 CAl = CAl * 1e-6 -440 CBC = CBC * 1e-6 -450 CSi = CSi * 1e-6 -460 pk_OH = pkOH - 3 + e_OH * dif_temp -470 rate_OH = 10^-pk_OH * ACT("OH-")^wOH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi)# : print rate_OH -480 -490 rate = rate_H + rate_H2O + rate_CO2 + rate_Org + rate_OH -500 area = sp_area * M0 * (M / M0)^0.67 -510 -520 rate = roughness * area * rate * affinity -530 SAVE rate * TIME --end - -Hermanska_rate -# in KINETICS, define 14 parms: -# parms affinity m^2/mol roughness, (TABLE 2): (acid)logk25 Aa Ea na (neutral)logk25 Ab Eb (basic)logk25 Ac Ec nc -# (Note that logk25 values are not used, they were transformed to A's.) -10 affinity = get(-99, 1) # retrieve number from memory -20 -30 REM # specific area m2/mol, surface roughness -40 sp_area = get(-99, 2) : roughness = get(-99, 3) -50 -60 REM # gas constant * Tk, act("H+") -70 RT = 8.314e-3 * TK : aH = act("H+") -80 -90 REM # rate by H+ -100 lgk_H = get(-99, 4) : Aa = get(-99, 5) : e_H = get(-99, 6) : nH = get(-99, 7) -110 rate_H = Aa * exp(- e_H / RT) * aH^nH -120 -130 REM # rate by hydrolysis -140 lgk_H2O = get(-99, 8) : Ab = get(-99, 9) : e_H2O = get(-99, 10) -150 rate_H2O = Ab * exp(- e_H2O / RT) -160 -170 REM # rate by OH- -180 lgk_OH = get(-99, 11) : Ac = get(-99, 12) : e_OH = get(-99, 13) : nOH = get(-99, 14) -190 rate_OH = Ac * exp(- e_OH / RT) * aH^nOH -200 -210 rate = rate_H + rate_H2O + rate_OH -220 area = sp_area * M0 * (M / M0)^0.67 -230 -240 rate = area * roughness * rate * affinity -250 SAVE rate * TIME --end +MEAN_GAMMAS +CaCl2 Ca+2 1 Cl- 2 +CaSO4 Ca+2 1 SO4-2 1 +CaCO3 Ca+2 1 CO3-2 1 +Ca(OH)2 Ca+2 1 OH- 2 +MgCl2 Mg+2 1 Cl- 2 +MgSO4 Mg+2 1 SO4-2 1 +MgCO3 Mg+2 1 CO3-2 1 +Mg(OH)2 Mg+2 1 OH- 2 +NaCl Na+ 1 Cl- 1 +Na2SO4 Na+ 2 SO4-2 1 +NaHCO3 Na+ 1 HCO3- 1 +Na2CO3 Na+ 2 CO3-2 1 +NaOH Na+ 1 OH- 1 +KCl K+ 1 Cl- 1 +K2SO4 K+ 2 SO4-2 1 +HCO3 K+ 1 HCO3- 1 +K2CO3 K+ 2 CO3-2 1 +KOH K+ 1 OH- 1 +HCl H+ 1 Cl- 1 +H2SO4 H+ 2 SO4-2 1 +HBr H+ 1 Br- 1 RATES @@ -2018,27 +1883,6 @@ Pyrolusite 200 SAVE moles * SOLN_VOL -end -Albite_PK # Palandri and Kharaka, 2004 -10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END -20 put(affinity, -99, 1) # store value in memory -30 for i = 2 to 11 : put(parm(i), -99, i) : next i -40 SAVE calc_value("Palandri_rate") --end - -Albite_Svd # Sverdrup, 2019 -10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END -20 put(affinity, -99, 1) -30 for i = 2 to 34 : put(parm(i), -99, i) : next i -40 save calc_value("Sverdrup_rate") --end - -Albite_Hermanska # Hermanska et al., 2022, 2023 -10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END -20 put(affinity, -99, 1) # store value in memory -30 for i = 2 to 14 : put(parm(i), -99, i) : next i -40 SAVE calc_value("Hermanska_rate") --end -END # ============================================================================================= #(a) means amorphous. (d) means disordered, or less crystalline. #(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt), diff --git a/CMakeLists.txt b/CMakeLists.txt index 296e5384..f9556b98 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -5,9 +5,11 @@ set(phreeqc_DATABASE frezchem.dat iso.dat llnl.dat + kinec.v2.dat minteq.dat minteq.v4.dat phreeqc.dat + phreeqc_rates.dat PHREEQC_ThermoddemV1.10_15Dec2020.dat pitzer.dat sit.dat diff --git a/Makefile.am b/Makefile.am index 1c468a37..571bde55 100644 --- a/Makefile.am +++ b/Makefile.am @@ -12,11 +12,13 @@ DATABASE=\ core10.dat\ frezchem.dat\ iso.dat\ + kinec.v2.dat\ llnl.dat\ minteq.dat\ minteq.v4.dat\ PHREEQC_ThermoddemV1.10_15Dec2020.dat\ phreeqc.dat\ + phreeqc_rates.dat\ pitzer.dat\ sit.dat\ Tipping_Hurley.dat\ diff --git a/kinetic_rates.dat b/kinetic_rates.dat deleted file mode 100644 index 6f9ae3e6..00000000 --- a/kinetic_rates.dat +++ /dev/null @@ -1,152 +0,0 @@ -# Subroutines for calculating mineral dissolution rates from compilations by Palandri and Kharaka (2004), Sverdrup et al. (2019), and Hermanska et al., 2022, 2023. -# Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters. - # The data are entered in a KINETICS block with -parms. For example for the Albite rate of Palandri and Kharaka, Table 13: - - # KINETICS 1 - # Albite_PK - # -formula NaAlSi3O8 - - # # parms affinity_factor m^2/mol roughness, lgkH e_H nH, lgkH2O e_H2O, lgkOH e_OH nOH - # # parm number 1 2 3, 4 5 6, 7 8, 9 10 11 - - # -parms 0 1 1, -10.16 65.0 0.457, -12.56 69.8, -15.60 71.0 -0.572 # parms 4-11 from TABLE 13 - - # In the RATES block, they are stored in memory, and retrieved by the subroutine calc_value("Palandri_rate"). - - # RATES - # Albite_PK # Palandri and Kharaka, 2004 - # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END - # 20 put(affinity, -99, 1) # store value in memory - # 30 for i = 2 to 11 : put(parm(i), -99, i) : next i - # 40 SAVE calc_value("Palandri_rate") - # -end - -# For an example file using the rates, see: kinetic_rates.phr in https://www.hydrochemistry.eu/exmpls/kin_silicates.html - -# References -# Palandri, J.L. and Kharaka, J.K. (2004). A compilation of rate parameters of water-mineral interaction kinetics for application to geochemical modeling. USGS Open-File Report 2004-1068. -# Sverdrup, H.U., Oelkers, E., Erlandsson Lampa, M., Belyazid, S., Kurz, D. and Akselsson, C. (2019). Reviews and Syntheses: weathering of silicate minerals in soils and watersheds: parameterization of the weathering kinetics module in the PROFILE and ForSAFE models. Biogeosciences Discuss. 1-58. -# Hermansk, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2022. A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology, 597, p.120807 -# Hermansk, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2023. A comprehensive and consistent mineral dissolution rate database: Part II: Secondary silicate minerals. Chemical Geology, p.121632. - -CALCULATE_VALUES -Palandri_rate -# in KINETICS, define 11 parms: -# affinity_factor m^2/mol roughness, lgkH e_H nH, lgkH2O e_H2O, lgkOH e_OH nOH -# parm number 1 2 3, 4 5 6, 7 8, 9 10 11 -10 affinity = get(-99, 1) # retrieve number from memory -20 -30 REM # specific area m2/mol, surface roughness -40 sp_area = get(-99, 2) : roughness = get(-99, 3) -50 -60 REM # temperature factor, gas constant -70 dif_temp = 1 / TK - 1 / 298 : R = 2.303 * 8.314e-3 : dT_R = dif_temp / R -80 -90 REM # rate by H+ -100 lgk_H = get(-99, 4) : e_H = get(-99, 5) : nH = get(-99, 6) -110 rate_H = 10^(lgk_H - e_H * dT_R) * ACT("H+")^nH -120 -130 REM # rate by hydrolysis -140 lgk_H2O = get(-99, 7) : e_H2O = get(-99, 8) -150 rate_H2O = 10^(lgk_H2O - e_H2O * dT_R) -160 -170 REM # rate by OH- -180 lgk_OH = get(-99, 9) : e_OH = get(-99, 10) : nOH = get(-99, 11) -190 rate_OH = 10^(lgk_OH - e_OH * dT_R) * ACT("H+")^nOH -200 -210 rate = rate_H + rate_H2O + rate_OH -220 area = sp_area * M0 * (M / M0)^0.67 -230 -240 rate = area * roughness * rate * affinity -250 SAVE rate * TIME --end - -Sverdrup_rate -# in KINETICS, define 34 parms: -# affinity m^2/mol roughness, temperature_factors (TABLE 4): e_H e_H2O e_CO2 e_OA e_OH,\ -# (TABLE 3): pkH nH yAl CAl xBC CBC, pKH2O yAl CAl xBC CBC zSi CSi, pKCO2 nCO2 pkOrg nOrg COrg, pkOH wOH yAl CAl xBC CBC zSi CSi -10 affinity = get(-99, 1) -20 -30 REM # specific area m2/mol, surface roughness -40 sp_area = get(-99, 2) : roughness = get(-99, 3) -50 -60 REM # temperature factors -70 dif_temp = 1 / TK - 1 / 281 -80 e_H = get(-99, 4) : e_H2O = get(-99, 5) : e_CO2 = get(-99, 6) : e_OA = get(-99, 7) : e_OH = get(-99, 8) -90 -100 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") -110 aAl = act("Al+3") -120 aSi = act("H4SiO4") -130 R = tot("OrganicMatter") -140 -150 REM # rate by H+ -160 pkH = get(-99, 9) : nH = get(-99, 10) : yAl = get(-99, 11) : CAl = get(-99, 12) : xBC = get(-99, 13) : CBC = get(-99, 14) -170 pk_H = pkH - 3 + e_H * dif_temp -180 CAl = CAl * 1e-6 -190 CBC = CBC * 1e-6 -200 rate_H = 10^-pk_H * ACT("H+")^nH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC) -210 -220 REM # rate by hydrolysis -230 pkH2O = get(-99, 15) : yAl = get(-99, 16) : CAl = get(-99, 17) : xBC = get(-99, 18) : CBC = get(-99, 19) : zSi = get(-99, 20) : CSi = get(-99, 21) -240 CAl = CAl * 1e-6 -250 CBC = CBC * 1e-6 -260 CSi = CSi * 1e-6 -270 pk_H2O = pkH2O - 3 + e_H2O * dif_temp -280 rate_H2O = 10^-pk_H2O / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi) -290 -300 REM # rate by CO2 -310 pKCO2 = get(-99, 22) : nCO2 = get(-99, 23) -320 pk_CO2 = pkCO2 - 3 + e_CO2 * dif_temp -330 rate_CO2 = 10^-pk_CO2 * SR("CO2(g)")^nCO2 -340 -350 REM # rate by Organic Acids -360 pkOrg = get(-99, 24) : nOrg = get(-99, 25) : COrg = get(-99, 26) -370 COrg = COrg * 1e-6 -380 pk_Org = pkOrg - 3 + e_OA * dif_temp -390 rate_Org = 10^-pk_Org * (R / (1 + R / COrg))^nOrg -400 -410 REM # rate by OH- -420 pkOH = get(-99, 27) : wOH = get(-99, 28) : yAl = get(-99, 29) : CAl = get(-99, 30) : xBC = get(-99, 31) : CBC = get(-99, 32) : zSi = get(-99, 33) : CSi = get(-99, 34) -430 CAl = CAl * 1e-6 -440 CBC = CBC * 1e-6 -450 CSi = CSi * 1e-6 -460 pk_OH = pkOH - 3 + e_OH * dif_temp -470 rate_OH = 10^-pk_OH * ACT("OH-")^wOH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi)# : print rate_OH -480 -490 rate = rate_H + rate_H2O + rate_CO2 + rate_Org + rate_OH -500 area = sp_area * M0 * (M / M0)^0.67 -510 -520 rate = roughness * area * rate * affinity -530 SAVE rate * TIME --end - -Hermanska_rate -# in KINETICS, define 14 parms: -# parms affinity m^2/mol roughness, (TABLE 2): (acid)logk25 Aa Ea na (neutral)logk25 Ab Eb (basic)logk25 Ac Ec nc -# (Note that logk25 values are not used, they were transformed to A's.) -10 affinity = get(-99, 1) # retrieve number from memory -20 -30 REM # specific area m2/mol, surface roughness -40 sp_area = get(-99, 2) : roughness = get(-99, 3) -50 -60 REM # gas constant * Tk, act("H+") -70 RT = 8.314e-3 * TK : aH = act("H+") -80 -90 REM # rate by H+ -100 lgk_H = get(-99, 4) : Aa = get(-99, 5) : e_H = get(-99, 6) : nH = get(-99, 7) -110 rate_H = Aa * exp(- e_H / RT) * aH^nH -120 -130 REM # rate by hydrolysis -140 lgk_H2O = get(-99, 8) : Ab = get(-99, 9) : e_H2O = get(-99, 10) -150 rate_H2O = Ab * exp(- e_H2O / RT) -160 -170 REM # rate by OH- -180 lgk_OH = get(-99, 11) : Ac = get(-99, 12) : e_OH = get(-99, 13) : nOH = get(-99, 14) -190 rate_OH = Ac * exp(- e_OH / RT) * aH^nOH -200 -210 rate = rate_H + rate_H2O + rate_OH -220 area = sp_area * M0 * (M / M0)^0.67 -230 -240 rate = area * roughness * rate * affinity -250 SAVE rate * TIME --end diff --git a/phreeqc.dat b/phreeqc.dat index eb6e2aa1..6bfc87cd 100644 --- a/phreeqc.dat +++ b/phreeqc.dat @@ -1570,163 +1570,28 @@ SURFACE_SPECIES Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22 Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69 - -CALCULATE_VALUES - -#INCLUDE$ \phreeqc\database\kinetic_rates.dat -# Loads subroutines for calculating mineral dissolution rates compiled by Palandri and Kharaka (2004), Sverdrup et al. (2019), and Hermanska et al., 2022, 2023. -# Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters. - -# For an example file using the rates, see: kinetic_rates.phr from https://www.hydrochemistry.eu/exmpls/kin_silicates.html - -# References -# Palandri, J.L. and Kharaka, J.K. (2004). A compilation of rate parameters of water-mineral interaction kinetics for application to geochemical modeling. USGS Open-File Report 2004-1068. -# Sverdrup, H.U., Oelkers, E., Erlandsson Lampa, M., Belyazid, S., Kurz, D. and Akselsson, C. (2019). Reviews and Syntheses: weathering of silicate minerals in soils and watersheds: parameterization of the weathering kinetics module in the PROFILE and ForSAFE models. Biogeosciences Discuss. 1-58. -# Hermansk, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2022. A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology, 597, p.120807 -# Hermansk, M., Voigt, M.J., Marieni, C., Declercq, J. and Oelkers, E.H., 2023. A comprehensive and consistent mineral dissolution rate database: Part II: Secondary silicate minerals. Chemical Geology, p.121632. -# Subroutines for calculating mineral dissolution rates from compilations by Palandri and Kharaka (2004), Sverdrup et al. (2019), and Hermanska et al., 2022, 2023. -# Numbers can be copied from the tables in the publications; when unavailable enter -30 for log_k, 0 for exponents and 1 for other parameters. - # The data are entered in a KINETICS block with -parms. For example for the Albite rate of Palandri and Kharaka, Table 13: - - # KINETICS 1 - # Albite_PK - # -formula NaAlSi3O8 - - # # parms affinity_factor m^2/mol roughness, lgkH e_H nH, lgkH2O e_H2O, lgkOH e_OH nOH - # # parm number 1 2 3, 4 5 6, 7 8, 9 10 11 - - # -parms 0 1 1, -10.16 65.0 0.457, -12.56 69.8, -15.60 71.0 -0.572 # parms 4-11 from TABLE 13 - - # In the RATES block, they are stored in memory, and retrieved by the subroutine calc_value("Palandri_rate"). - - # RATES - # Albite_PK # Palandri and Kharaka, 2004 - # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END - # 20 put(affinity, -99, 1) # store value in memory - # 30 for i = 2 to 11 : put(parm(i), -99, i) : next i - # 40 SAVE calc_value("Palandri_rate") - # -end - -Palandri_rate -# in KINETICS, define 11 parms: -# affinity_factor m^2/mol roughness, lgkH e_H nH, lgkH2O e_H2O, lgkOH e_OH nOH -# parm number 1 2 3, 4 5 6, 7 8, 9 10 11 -10 affinity = get(-99, 1) # retrieve number from memory -20 -30 REM # specific area m2/mol, surface roughness -40 sp_area = get(-99, 2) : roughness = get(-99, 3) -50 -60 REM # temperature factor, gas constant -70 dif_temp = 1 / TK - 1 / 298 : R = 2.303 * 8.314e-3 : dT_R = dif_temp / R -80 -90 REM # rate by H+ -100 lgk_H = get(-99, 4) : e_H = get(-99, 5) : nH = get(-99, 6) -110 rate_H = 10^(lgk_H - e_H * dT_R) * ACT("H+")^nH -120 -130 REM # rate by hydrolysis -140 lgk_H2O = get(-99, 7) : e_H2O = get(-99, 8) -150 rate_H2O = 10^(lgk_H2O - e_H2O * dT_R) -160 -170 REM # rate by OH- -180 lgk_OH = get(-99, 9) : e_OH = get(-99, 10) : nOH = get(-99, 11) -190 rate_OH = 10^(lgk_OH - e_OH * dT_R) * ACT("H+")^nOH -200 -210 rate = rate_H + rate_H2O + rate_OH -220 area = sp_area * M0 * (M / M0)^0.67 -230 -240 rate = area * roughness * rate * affinity -250 SAVE rate * TIME --end - -Sverdrup_rate -# in KINETICS, define 34 parms: -# affinity m^2/mol roughness, temperature_factors (TABLE 4): e_H e_H2O e_CO2 e_OA e_OH,\ -# (TABLE 3): pkH nH yAl CAl xBC CBC, pKH2O yAl CAl xBC CBC zSi CSi, pKCO2 nCO2 pkOrg nOrg COrg, pkOH wOH yAl CAl xBC CBC zSi CSi -10 affinity = get(-99, 1) -20 -30 REM # specific area m2/mol, surface roughness -40 sp_area = get(-99, 2) : roughness = get(-99, 3) -50 -60 REM # temperature factors -70 dif_temp = 1 / TK - 1 / 281 -80 e_H = get(-99, 4) : e_H2O = get(-99, 5) : e_CO2 = get(-99, 6) : e_OA = get(-99, 7) : e_OH = get(-99, 8) -90 -100 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") -110 aAl = act("Al+3") -120 aSi = act("H4SiO4") -130 R = tot("OrganicMatter") -140 -150 REM # rate by H+ -160 pkH = get(-99, 9) : nH = get(-99, 10) : yAl = get(-99, 11) : CAl = get(-99, 12) : xBC = get(-99, 13) : CBC = get(-99, 14) -170 pk_H = pkH - 3 + e_H * dif_temp -180 CAl = CAl * 1e-6 -190 CBC = CBC * 1e-6 -200 rate_H = 10^-pk_H * ACT("H+")^nH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC) -210 -220 REM # rate by hydrolysis -230 pkH2O = get(-99, 15) : yAl = get(-99, 16) : CAl = get(-99, 17) : xBC = get(-99, 18) : CBC = get(-99, 19) : zSi = get(-99, 20) : CSi = get(-99, 21) -240 CAl = CAl * 1e-6 -250 CBC = CBC * 1e-6 -260 CSi = CSi * 1e-6 -270 pk_H2O = pkH2O - 3 + e_H2O * dif_temp -280 rate_H2O = 10^-pk_H2O / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi) -290 -300 REM # rate by CO2 -310 pKCO2 = get(-99, 22) : nCO2 = get(-99, 23) -320 pk_CO2 = pkCO2 - 3 + e_CO2 * dif_temp -330 rate_CO2 = 10^-pk_CO2 * SR("CO2(g)")^nCO2 -340 -350 REM # rate by Organic Acids -360 pkOrg = get(-99, 24) : nOrg = get(-99, 25) : COrg = get(-99, 26) -370 COrg = COrg * 1e-6 -380 pk_Org = pkOrg - 3 + e_OA * dif_temp -390 rate_Org = 10^-pk_Org * (R / (1 + R / COrg))^nOrg -400 -410 REM # rate by OH- -420 pkOH = get(-99, 27) : wOH = get(-99, 28) : yAl = get(-99, 29) : CAl = get(-99, 30) : xBC = get(-99, 31) : CBC = get(-99, 32) : zSi = get(-99, 33) : CSi = get(-99, 34) -430 CAl = CAl * 1e-6 -440 CBC = CBC * 1e-6 -450 CSi = CSi * 1e-6 -460 pk_OH = pkOH - 3 + e_OH * dif_temp -470 rate_OH = 10^-pk_OH * ACT("OH-")^wOH / ((1 + aAl / CAl)^yAl * (1 + BC / CBC)^xBC * (1 + aSi / CSi)^zSi)# : print rate_OH -480 -490 rate = rate_H + rate_H2O + rate_CO2 + rate_Org + rate_OH -500 area = sp_area * M0 * (M / M0)^0.67 -510 -520 rate = roughness * area * rate * affinity -530 SAVE rate * TIME --end - -Hermanska_rate -# in KINETICS, define 14 parms: -# parms affinity m^2/mol roughness, (TABLE 2): (acid)logk25 Aa Ea na (neutral)logk25 Ab Eb (basic)logk25 Ac Ec nc -# (Note that logk25 values are not used, they were transformed to A's.) -10 affinity = get(-99, 1) # retrieve number from memory -20 -30 REM # specific area m2/mol, surface roughness -40 sp_area = get(-99, 2) : roughness = get(-99, 3) -50 -60 REM # gas constant * Tk, act("H+") -70 RT = 8.314e-3 * TK : aH = act("H+") -80 -90 REM # rate by H+ -100 lgk_H = get(-99, 4) : Aa = get(-99, 5) : e_H = get(-99, 6) : nH = get(-99, 7) -110 rate_H = Aa * exp(- e_H / RT) * aH^nH -120 -130 REM # rate by hydrolysis -140 lgk_H2O = get(-99, 8) : Ab = get(-99, 9) : e_H2O = get(-99, 10) -150 rate_H2O = Ab * exp(- e_H2O / RT) -160 -170 REM # rate by OH- -180 lgk_OH = get(-99, 11) : Ac = get(-99, 12) : e_OH = get(-99, 13) : nOH = get(-99, 14) -190 rate_OH = Ac * exp(- e_OH / RT) * aH^nOH -200 -210 rate = rate_H + rate_H2O + rate_OH -220 area = sp_area * M0 * (M / M0)^0.67 -230 -240 rate = area * roughness * rate * affinity -250 SAVE rate * TIME --end +MEAN_GAMMAS +CaCl2 Ca+2 1 Cl- 2 +CaSO4 Ca+2 1 SO4-2 1 +CaCO3 Ca+2 1 CO3-2 1 +Ca(OH)2 Ca+2 1 OH- 2 +MgCl2 Mg+2 1 Cl- 2 +MgSO4 Mg+2 1 SO4-2 1 +MgCO3 Mg+2 1 CO3-2 1 +Mg(OH)2 Mg+2 1 OH- 2 +NaCl Na+ 1 Cl- 1 +Na2SO4 Na+ 2 SO4-2 1 +NaHCO3 Na+ 1 HCO3- 1 +Na2CO3 Na+ 2 CO3-2 1 +NaOH Na+ 1 OH- 1 +KCl K+ 1 Cl- 1 +K2SO4 K+ 2 SO4-2 1 +HCO3 K+ 1 HCO3- 1 +K2CO3 K+ 2 CO3-2 1 +KOH K+ 1 OH- 1 +HCl H+ 1 Cl- 1 +H2SO4 H+ 2 SO4-2 1 +HBr H+ 1 Br- 1 RATES @@ -2031,26 +1896,6 @@ Pyrolusite 200 SAVE moles * SOLN_VOL -end -Albite_PK # Palandri and Kharaka, 2004 -10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END -20 put(affinity, -99, 1) # store value in memory -30 for i = 2 to 11 : put(parm(i), -99, i) : next i -40 SAVE calc_value("Palandri_rate") --end - -Albite_Svd # Sverdrup, 2019 -10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END -20 put(affinity, -99, 1) -30 for i = 2 to 34 : put(parm(i), -99, i) : next i -40 save calc_value("Sverdrup_rate") --end - -Albite_Hermanska # Hermanska et al., 2022, 2023 -10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END -20 put(affinity, -99, 1) # store value in memory -30 for i = 2 to 14 : put(parm(i), -99, i) : next i -40 SAVE calc_value("Hermanska_rate") --end END # ============================================================================================= #(a) means amorphous. (d) means disordered, or less crystalline. diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat new file mode 100644 index 00000000..97fb40f1 --- /dev/null +++ b/phreeqc_rates.dat @@ -0,0 +1,2711 @@ +# PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on: +# diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. +# Details are given at the end of this file. + +SOLUTION_MASTER_SPECIES +# +#element species alk gfw_formula element_gfw +# +H H+ -1.0 H 1.008 +H(0) H2 0 H +H(1) H+ -1.0 H +E e- 0 0 0 +O H2O 0 O 16.0 +O(0) O2 0 O +O(-2) H2O 0 0 +Ca Ca+2 0 Ca 40.08 +Mg Mg+2 0 Mg 24.312 +Na Na+ 0 Na 22.9898 +K K+ 0 K 39.102 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe +Fe(+3) Fe+3 -2.0 Fe +Mn Mn+2 0 Mn 54.938 +Mn(+2) Mn+2 0 Mn +Mn(+3) Mn+3 0 Mn +Al Al+3 0 Al 26.9815 +Ba Ba+2 0 Ba 137.34 +Sr Sr+2 0 Sr 87.62 +Si H4SiO4 0 SiO2 28.0843 +Cl Cl- 0 Cl 35.453 +C CO3-2 2.0 HCO3 12.0111 +C(+4) CO3-2 2.0 HCO3 +C(-4) CH4 0 CH4 +Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05 +S SO4-2 0 SO4 32.064 +S(6) SO4-2 0 SO4 +S(-2) HS- 1.0 S +N NO3- 0 N 14.0067 +N(+5) NO3- 0 N +N(+3) NO2- 0 N +N(0) N2 0 N +N(-3) NH4+ 0 N 14.0067 +#Amm AmmH+ 0 AmmH 17.031 +B H3BO3 0 B 10.81 +P PO4-3 2.0 P 30.9738 +F F- 0 F 18.9984 +Li Li+ 0 Li 6.939 +Br Br- 0 Br 79.904 +Zn Zn+2 0 Zn 65.37 +Cd Cd+2 0 Cd 112.4 +Pb Pb+2 0 Pb 207.19 +Cu Cu+2 0 Cu 63.546 +Cu(+2) Cu+2 0 Cu +Cu(+1) Cu+1 0 Cu +# redox-uncoupled gases +Hdg Hdg 0 Hdg 2.016 # H2 gas +Oxg Oxg 0 Oxg 32 # O2 gas +Mtg Mtg 0 Mtg 16.032 # CH4 gas +Sg H2Sg 0.0 H2Sg 32.064 # H2S gas +Ntg Ntg 0 Ntg 28.0134 # N2 gas + +SOLUTION_SPECIES +H+ = H+ + -gamma 9.0 0 + -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 # for viscosity parameters see ref. 4 + -dw 9.31e-9 838 16.315 0 2.376 24.01 0 +# Dw(25 C) dw_T a a2 visc a3 a_v_dif +# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc +# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif + +# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 2.376 for H+) +# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm) +# a3 = -10 ? ka = DH_B * a * mu^a2 (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.) +# -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database) + +# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT. +e- = e- +H2O = H2O + -dw 2.299e-9 -254 +# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence +Li+ = Li+ + -gamma 6.0 0 # The apparent volume parameters are defined in ref. 1 & 2 + -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138 + -viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl + -dw 1.03e-9 -14 4.03 0.8341 1.679 +Na+ = Na+ + -gamma 4.0 0.075 + -gamma 4.08 0.082 # halite solubility + -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 + # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 # for densities (rho) when I > 3. + -viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062 + -dw 1.33e-9 75 3.627 0 0.7037 +K+ = K+ + -gamma 3.5 0.015 + -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 + -viscosity 0.116 -0.191 1.52e-2 1.40e-2 2.59e-2 0.9028 + -dw 1.96e-9 254 3.484 0 0.1964 +Mg+2 = Mg+2 + -gamma 5.5 0.20 + -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 + -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 + -dw 0.705e-9 -4 5.569 0 1.047 +Ca+2 = Ca+2 + -gamma 5.0 0.1650 + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 + -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.30 # ref. 4, CaCl2 < 6 M + -dw 0.792e-9 34 5.411 0 1.046 +Sr+2 = Sr+2 + -gamma 5.260 0.121 + -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 + -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 + -dw 0.794e-9 160 0.680 0.767 1e-9 0.912 +Ba+2 = Ba+2 + -gamma 5.0 0 + -gamma 4.0 0.153 # Barite solubility + -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 + -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768 + -dw 0.848e-9 174 10.53 0 3.0 +Fe+2 = Fe+2 + -gamma 6.0 0 + -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 + -dw 0.719e-9 +Mn+2 = Mn+2 + -gamma 6.0 0 + -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 + -dw 0.688e-9 +Al+3 = Al+3 + -gamma 9.0 0 + -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353. + -dw 0.559e-9 +H4SiO4 = H4SiO4 + -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 + -dw 1.10e-9 +Cl- = Cl- + -gamma 3.5 0.015 + -gamma 3.63 0.017 # cf. pitzer.dat + -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 + -viscosity 0 0 0 0 0 0 1 # the reference solute + -dw 2.033e-9 216 3.160 0.2071 0.7432 +CO3-2 = CO3-2 + -gamma 5.4 0 + -Vm 6.09 -2.78 -0.405 -5.30 5.02 0 0.169 101 -1.38e-2 0.9316 + -viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147 + -dw 0.955e-9 -103 2.246 7.13e-2 0.3686 +SO4-2 = SO4-2 + -gamma 5.0 -0.04 + -Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC + -viscosity -0.30 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605 + -dw 1.07e-9 -114 17 6.02e-2 4.94e-2 +NO3- = NO3- + -gamma 3.0 0 + -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 + -viscosity 8.37e-2 -0.458 1.54e-2 0.340 1.79e-2 5.02e-2 0.7381 + -dw 1.90e-9 104 1.11 +#AmmH+ = AmmH+ +# -gamma 2.5 0 +# -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 +# -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 +# -dw 1.98e-9 178 3.747 0 1.220 +H3BO3 = H3BO3 + -Vm 7.0643 8.8547 3.5844 -3.1451 -0.20 # supcrt + -dw 1.1e-9 +PO4-3 = PO4-3 + -gamma 4.0 0 + -Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 + -dw 0.612e-9 +F- = F- + -gamma 3.5 0 + -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 + -viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586 + -dw 1.46e-9 -36 4.352 +Br- = Br- + -gamma 3.0 0 + -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 + -viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.820 + -dw 2.01e-9 139 2.94 0 1.304 +Zn+2 = Zn+2 + -gamma 5.0 0 + -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 + -dw 0.715e-9 +Cd+2 = Cd+2 + -Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1 + -dw 0.717e-9 +Pb+2 = Pb+2 + -Vm -0.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt + -dw 0.945e-9 +Cu+2 = Cu+2 + -gamma 6.0 0 + -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 + -dw 0.733e-9 +# redox-uncoupled gases +Hdg = Hdg # H2 + -Vm 6.52 0.78 0.12 # supcrt + -dw 5.13e-9 +Oxg = Oxg # O2 + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -dw 2.35e-9 +Mtg = Mtg # CH4 + -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 1.85e-9 +Ntg = Ntg # N2 + -Vm 7 # Pray et al., 1952, IEC 44. 1146 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 +H2Sg = H2Sg # H2S + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 2.1e-9 +# aqueous species +H2O = OH- + H+ + -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 + -gamma 3.5 0 + -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 + -viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH + -dw 5.27e-9 478 0.8695 +2 H2O = O2 + 4 H+ + 4 e- + -log_k -86.08 + -delta_h 134.79 kcal + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -dw 2.35e-9 +2 H+ + 2 e- = H2 + -log_k -3.15 + -delta_h -1.759 kcal + -Vm 6.52 0.78 0.12 # supcrt + -dw 5.13e-9 +H+ + Cl- = HCl + -log_k -0.5 + -analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50C + -gamma 0 0.4256 + -viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223 +CO3-2 + H+ = HCO3- + -log_k 10.329; -delta_h -3.561 kcal + -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 + -gamma 5.4 0 + -Vm 10.26 -2.92 -12.58 -0.241 2.23 0 -5.49 320 2.83e-2 1.144 + -viscosity -0.6 1.366 -1.216e-2 0e-2 3.139e-2 -1.135 1.253 + -dw 1.18e-9 -190 11.386 +CO3-2 + 2 H+ = CO2 + H2O + -log_k 16.681 + -delta_h -5.738 kcal + -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 + -Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171 + -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 +2CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T + -log_k -1.8 + -analytical_expression 8.68 -0.0103 -2190 + -Vm 14.58 1.84 4.14 -2.46 -3.20 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 +CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O + -log_k 41.071 + -delta_h -61.039 kcal + -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 1.85e-9 +SO4-2 + H+ = HSO4- + -log_k 1.988; -delta_h 3.85 kcal + -analytic -56.889 0.006473 2307.9 19.8858 + -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 + -viscosity 0.5 -6.97e-2 6.07e-2 1e-5 -0.1333 0.4865 0.7987 + -dw 1.22e-9 1000 15.0 2.861 +HS- = S-2 + H+ + -log_k -12.918 + -delta_h 12.1 kcal + -gamma 5.0 0 + -dw 0.731e-9 +SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O + -log_k 33.65 + -delta_h -60.140 kcal + -gamma 3.5 0 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt + -dw 1.73e-9 +HS- + H+ = H2S + -log_k 6.994; -delta_h -5.30 kcal + -analytical -11.17 0.02386 3279.0 + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 2.1e-9 +2H2S = (H2S)2 # activity correction for H2S solubility at high P, T + -analytical_expression 10.227 -0.01384 -2200 + -Vm 36.41 -71.95 0 0 2.58 + -dw 2.1e-9 +H2Sg = HSg- + H+ + -log_k -6.994; -delta_h 5.30 kcal + -analytical_expression 11.17 -0.02386 -3279.0 + -gamma 3.5 0 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt + -dw 1.73e-9 +2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T + -analytical_expression 10.227 -0.01384 -2200 + -Vm 36.41 -71.95 0 0 2.58 + -dw 2.1e-9 +NO3- + 2 H+ + 2 e- = NO2- + H2O + -log_k 28.570 + -delta_h -43.760 kcal + -gamma 3.0 0 + -Vm 5.5864 5.8590 3.4472 -3.0212 1.1847 # supcrt + -dw 1.91e-9 +2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O + -log_k 207.08 + -delta_h -312.130 kcal + -Vm 7 # Pray et al., 1952, IEC 44. 1146 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 +NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O + -log_k 119.077 + -delta_h -187.055 kcal + -gamma 2.5 0 + -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 + -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 + -dw 1.98e-9 178 3.747 0 1.220 + +#AmmH+ = Amm + H+ +NH4+ = NH3 + H+ + -log_k -9.252 + -delta_h 12.48 kcal + -analytic 0.6322 -0.001225 -2835.76 + -Vm 6.69 2.8 3.58 -2.88 1.43 + -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 + -dw 2.28e-9 +#NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O +# -log_k 119.077 +# -delta_h -187.055 kcal +# -gamma 2.5 0 +# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 +#AmmH+ + SO4-2 = AmmHSO4- +NH4+ + SO4-2 = NH4SO4- + -gamma 6.54 -0.08 + -log_k 1.106; -delta_h 4.30 kcal + -Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339 + -viscosity 0.24 0 0 3.3e-3 -0.10 0.528 0.748 + -dw 1.35e-9 500 12.50 3.0 -1 +H3BO3 = H2BO3- + H+ + -log_k -9.24 + -delta_h 3.224 kcal +H3BO3 + F- = BF(OH)3- + -log_k -0.4 + -delta_h 1.850 kcal +H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O + -log_k 7.63 + -delta_h 1.618 kcal +H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O + -log_k 13.67 + -delta_h -1.614 kcal +H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O + -log_k 20.28 + -delta_h -1.846 kcal +PO4-3 + H+ = HPO4-2 + -log_k 12.346 + -delta_h -3.530 kcal + -gamma 5.0 0 + -dw 0.69e-9 + -Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1 +PO4-3 + 2 H+ = H2PO4- + -log_k 19.553 + -delta_h -4.520 kcal + -gamma 5.4 0 + -Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1 + -dw 0.846e-9 +PO4-3 + 3H+ = H3PO4 + log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3 + delta_h -10.1 kJ + -Vm 7.47 12.4 6.29 -3.29 0 +H+ + F- = HF + -log_k 3.18 + -delta_h 3.18 kcal + -analytic -2.033 0.012645 429.01 + -Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt +H+ + 2 F- = HF2- + -log_k 3.76 + -delta_h 4.550 kcal + -Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt +Ca+2 + H2O = CaOH+ + H+ + -log_k -12.78 +Ca+2 + CO3-2 = CaCO3 + -log_k 3.224; -delta_h 3.545 kcal + -analytic -1228.732 -0.299440 35512.75 485.818 + -dw 4.46e-10 # complexes: calc'd with the Pikal formula + -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt +Ca+2 + CO3-2 + H+ = CaHCO3+ + -log_k 10.91; -delta_h 4.38 kcal + -analytic -6.009 3.377e-2 2044 + -gamma 6.0 0 + -Vm 30.19 .010 5.75 -2.78 .308 5.4 + -dw 5.06e-10 +Ca+2 + SO4-2 = CaSO4 + -log_k 2.25 + -delta_h 1.325 kcal + -dw 4.71e-10 + -Vm 2.7910 -.9666 6.1300 -2.7390 -.0010 # supcrt +Ca+2 + HSO4- = CaHSO4+ + -log_k 1.08 +Ca+2 + PO4-3 = CaPO4- + -log_k 6.459 + -delta_h 3.10 kcal + -gamma 5.4 0.0 +Ca+2 + HPO4-2 = CaHPO4 + -log_k 2.739 + -delta_h 3.3 kcal +Ca+2 + H2PO4- = CaH2PO4+ + -log_k 1.408 + -delta_h 3.4 kcal + -gamma 5.4 0.0 +# Ca+2 + F- = CaF+ + # -log_k 0.94 + # -delta_h 4.120 kcal + # -gamma 5.5 0.0 + # -Vm .9846 -5.3773 7.8635 -2.5567 .6911 5.5 # supcrt +Mg+2 + H2O = MgOH+ + H+ + -log_k -11.44 + -delta_h 15.952 kcal + -gamma 6.5 0 +Mg+2 + CO3-2 = MgCO3 + -log_k 2.98 + -delta_h 2.713 kcal + -analytic 0.9910 0.00667 + -Vm -0.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt + -dw 4.21e-10 +Mg+2 + H+ + CO3-2 = MgHCO3+ + -log_k 11.399 + -delta_h -2.771 kcal + -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 + -gamma 4.0 0 + -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt + -dw 4.78e-10 +Mg+2 + SO4-2 = MgSO4 + -gamma 0 0.20 + -log_k 2.42; -delta_h 19.0 kJ + -analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -Vm 8.65 -10.21 29.58 -18.60 1.061 + -viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.70e-3 0.696 + -dw 4.45e-10 +SO4-2 + MgSO4 = Mg(SO4)2-2 + -gamma 7 0.047 + -log_k 0.52; -delta_h -13.6 kJ + -analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -Vm -8.14 -62.20 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2 + -viscosity -0.169 5e-4 -5.69e-2 0.110 2.03e-3 2.027 -1e-3 + -dw 0.845e-9 -200 8.0 0 0.965 +Mg+2 + PO4-3 = MgPO4- + -log_k 6.589 + -delta_h 3.10 kcal + -gamma 5.4 0 +Mg+2 + HPO4-2 = MgHPO4 + -log_k 2.87 + -delta_h 3.3 kcal +Mg+2 + H2PO4- = MgH2PO4+ + -log_k 1.513 + -delta_h 3.4 kcal + -gamma 5.4 0 +Mg+2 + F- = MgF+ + -log_k 1.82 + -delta_h 3.20 kcal + -gamma 4.5 0 + -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt +Na+ + OH- = NaOH + -log_k -10 # remove this complex +Na+ + HCO3- = NaHCO3 + -log_k -0.06; -delta_h 21 kJ + -gamma 0 0.2 + -Vm 7.95 0 0 0 0.609 + -viscosity -4e-2 -2.717 1.67e-5 + -dw 6.73e-10 +Na+ + SO4-2 = NaSO4- + -gamma 5.5 0 + -log_k 0.6; -delta_h -14.4 kJ + -analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC + -Vm 1.99 -10.78 21.88 -12.70 1.601 5 32.38 501 1.565e-2 0.2325 + -viscosity 0.20 -5.93e-2 -4.0e-4 8.46e-3 1.78e-3 2.308 -0.208 + -dw 1.13e-9 -23 8.50 0.392 0.521 +Na+ + HPO4-2 = NaHPO4- + -log_k 0.29 + -gamma 5.4 0 + -Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1 +Na+ + F- = NaF + -log_k -0.24 + -Vm 2.7483 -1.0708 6.1709 -2.7347 -.030 # supcrt +K+ + HCO3- = KHCO3 + -log_k -0.35; -delta_h 12 kJ + -gamma 0 9.4e-3 + -Vm 9.48 0 0 0 -0.542 + -viscosity 0.7 -1.289 9e-2 +K+ + SO4-2 = KSO4- + -gamma 5.4 0.19 + -log_k 0.6; -delta_h -10.4 kJ + -analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC + -Vm 13.48 -18.03 61.74 -19.60 2.046 5.4 -17.32 0 0.1522 1.919 + -viscosity -1.0 1.06 1e-4 -0.464 3.78e-2 0.539 -0.690 + -dw 0.90e-9 63 8.48 0 1.80 +K+ + HPO4-2 = KHPO4- + -log_k 0.29 + -gamma 5.4 0 + -Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1 +Fe+2 + H2O = FeOH+ + H+ + -log_k -9.5 + -delta_h 13.20 kcal + -gamma 5.0 0 +Fe+2 + 3H2O = Fe(OH)3- + 3H+ + -log_k -31.0 + -delta_h 30.3 kcal + -gamma 5.0 0 +Fe+2 + Cl- = FeCl+ + -log_k 0.14 +Fe+2 + CO3-2 = FeCO3 + -log_k 4.38 +Fe+2 + HCO3- = FeHCO3+ + -log_k 2.0 +Fe+2 + SO4-2 = FeSO4 + -log_k 2.25 + -delta_h 3.230 kcal + -Vm -13 0 123 +Fe+2 + HSO4- = FeHSO4+ + -log_k 1.08 +Fe+2 + 2HS- = Fe(HS)2 + -log_k 8.95 +Fe+2 + 3HS- = Fe(HS)3- + -log_k 10.987 +Fe+2 + HPO4-2 = FeHPO4 + -log_k 3.6 +Fe+2 + H2PO4- = FeH2PO4+ + -log_k 2.7 + -gamma 5.4 0 +Fe+2 + F- = FeF+ + -log_k 1.0 +Fe+2 = Fe+3 + e- + -log_k -13.02 + -delta_h 9.680 kcal + -gamma 9.0 0 +Fe+3 + H2O = FeOH+2 + H+ + -log_k -2.19 + -delta_h 10.4 kcal + -gamma 5.0 0 +Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ + -log_k -5.67 + -delta_h 17.1 kcal + -gamma 5.4 0 +Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ + -log_k -12.56 + -delta_h 24.8 kcal +Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ + -log_k -21.6 + -delta_h 31.9 kcal + -gamma 5.4 0 +Fe+2 + 2H2O = Fe(OH)2 + 2H+ + -log_k -20.57 + -delta_h 28.565 kcal +2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+ + -log_k -2.95 + -delta_h 13.5 kcal +3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+ + -log_k -6.3 + -delta_h 14.3 kcal +Fe+3 + Cl- = FeCl+2 + -log_k 1.48 + -delta_h 5.6 kcal + -gamma 5.0 0 +Fe+3 + 2 Cl- = FeCl2+ + -log_k 2.13 + -gamma 5.0 0 +Fe+3 + 3 Cl- = FeCl3 + -log_k 1.13 +Fe+3 + SO4-2 = FeSO4+ + -log_k 4.04 + -delta_h 3.91 kcal + -gamma 5.0 0 +Fe+3 + HSO4- = FeHSO4+2 + -log_k 2.48 +Fe+3 + 2 SO4-2 = Fe(SO4)2- + -log_k 5.38 + -delta_h 4.60 kcal +Fe+3 + HPO4-2 = FeHPO4+ + -log_k 5.43 + -delta_h 5.76 kcal + -gamma 5.0 0 +Fe+3 + H2PO4- = FeH2PO4+2 + -log_k 5.43 + -gamma 5.4 0 +Fe+3 + F- = FeF+2 + -log_k 6.2 + -delta_h 2.7 kcal + -gamma 5.0 0 +Fe+3 + 2 F- = FeF2+ + -log_k 10.8 + -delta_h 4.8 kcal + -gamma 5.0 0 +Fe+3 + 3 F- = FeF3 + -log_k 14.0 + -delta_h 5.4 kcal +Mn+2 + H2O = MnOH+ + H+ + -log_k -10.59 + -delta_h 14.40 kcal + -gamma 5.0 0 +Mn+2 + 3H2O = Mn(OH)3- + 3H+ + -log_k -34.8 + -gamma 5.0 0 +Mn+2 + Cl- = MnCl+ + -log_k 0.61 + -gamma 5.0 0 + -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 +Mn+2 + 2 Cl- = MnCl2 + -log_k 0.25 + -Vm 1e-5 0 144 +Mn+2 + 3 Cl- = MnCl3- + -log_k -0.31 + -gamma 5.0 0 + -Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1 +Mn+2 + CO3-2 = MnCO3 + -log_k 4.9 +Mn+2 + HCO3- = MnHCO3+ + -log_k 1.95 + -gamma 5.0 0 +Mn+2 + SO4-2 = MnSO4 + -log_k 2.25 + -delta_h 3.370 kcal + -Vm -1.31 -1.83 62.3 -2.7 +Mn+2 + 2 NO3- = Mn(NO3)2 + -log_k 0.6 + -delta_h -0.396 kcal + -Vm 6.16 0 29.4 0 0.9 +Mn+2 + F- = MnF+ + -log_k 0.84 + -gamma 5.0 0 +Mn+2 = Mn+3 + e- + -log_k -25.51 + -delta_h 25.80 kcal + -gamma 9.0 0 +Al+3 + H2O = AlOH+2 + H+ + -log_k -5.0 + -delta_h 11.49 kcal + -analytic -38.253 0.0 -656.27 14.327 + -gamma 5.4 0 + -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # Barta and Hepler, 1986, Can. J. Chem. 64, 353. +Al+3 + 2 H2O = Al(OH)2+ + 2 H+ + -log_k -10.1 + -delta_h 26.90 kcal + -gamma 5.4 0 + -analytic 88.50 0.0 -9391.6 -27.121 +Al+3 + 3 H2O = Al(OH)3 + 3 H+ + -log_k -16.9 + -delta_h 39.89 kcal + -analytic 226.374 0.0 -18247.8 -73.597 +Al+3 + 4 H2O = Al(OH)4- + 4 H+ + -log_k -22.7 + -delta_h 42.30 kcal + -analytic 51.578 0.0 -11168.9 -14.865 + -gamma 4.5 0 + -dw 1.04e-9 # Mackin & Aller, 1983, GCA 47, 959 +Al+3 + SO4-2 = AlSO4+ + -log_k 3.5 + -delta_h 2.29 kcal + -gamma 4.5 0 +Al+3 + 2SO4-2 = Al(SO4)2- + -log_k 5.0 + -delta_h 3.11 kcal + -gamma 4.5 0 +Al+3 + HSO4- = AlHSO4+2 + -log_k 0.46 +Al+3 + F- = AlF+2 + -log_k 7.0 + -delta_h 1.060 kcal + -gamma 5.4 0 +Al+3 + 2 F- = AlF2+ + -log_k 12.7 + -delta_h 1.980 kcal + -gamma 5.4 0 +Al+3 + 3 F- = AlF3 + -log_k 16.8 + -delta_h 2.160 kcal +Al+3 + 4 F- = AlF4- + -log_k 19.4 + -delta_h 2.20 kcal + -gamma 4.5 0 +# Al+3 + 5 F- = AlF5-2 + # log_k 20.6 + # delta_h 1.840 kcal +# Al+3 + 6 F- = AlF6-3 + # log_k 20.6 + # delta_h -1.670 kcal +H4SiO4 = H3SiO4- + H+ + -log_k -9.83 + -delta_h 6.12 kcal + -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0 + -gamma 4 0 + -Vm 7.94 1.0881 5.3224 -2.8240 1.4767 # supcrt + H2O in a1 +H4SiO4 = H2SiO4-2 + 2 H+ + -log_k -23.0 + -delta_h 17.6 kcal + -analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0 + -gamma 5.4 0 +H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O + -log_k 30.18 + -delta_h -16.260 kcal + -gamma 5.0 0 + -Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt +Ba+2 + H2O = BaOH+ + H+ + -log_k -13.47 + -gamma 5.0 0 +Ba+2 + CO3-2 = BaCO3 + -log_k 2.71 + -delta_h 3.55 kcal + -analytic 0.113 0.008721 + -Vm .2907 -7.0717 8.5295 -2.4867 -.0300 # supcrt +Ba+2 + HCO3- = BaHCO3+ + -log_k 0.982 + -delta_h 5.56 kcal + -analytic -3.0938 0.013669 +Ba+2 + SO4-2 = BaSO4 + -log_k 2.7 +Sr+2 + H2O = SrOH+ + H+ + -log_k -13.29 + -gamma 5.0 0 +Sr+2 + CO3-2 + H+ = SrHCO3+ + -log_k 11.509 + -delta_h 2.489 kcal + -analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9 + -gamma 5.4 0 +Sr+2 + CO3-2 = SrCO3 + -log_k 2.81 + -delta_h 5.22 kcal + -analytic -1.019 0.012826 + -Vm -.1787 -8.2177 8.9799 -2.4393 -.0300 # supcrt +Sr+2 + SO4-2 = SrSO4 + -log_k 2.29 + -delta_h 2.08 kcal + -Vm 6.7910 -.9666 6.1300 -2.7390 -.0010 # celestite solubility +Li+ + SO4-2 = LiSO4- + -log_k 0.64 + -gamma 5.0 0 +Cu+2 + e- = Cu+ + -log_k 2.72 + -delta_h 1.65 kcal + -gamma 2.5 0 +Cu+ + 2Cl- = CuCl2- + -log_k 5.50 + -delta_h -0.42 kcal + -gamma 4.0 0 +Cu+ + 3Cl- = CuCl3-2 + -log_k 5.70 + -delta_h 0.26 kcal + -gamma 5.0 0.0 +Cu+2 + CO3-2 = CuCO3 + -log_k 6.73 +Cu+2 + 2CO3-2 = Cu(CO3)2-2 + -log_k 9.83 +Cu+2 + HCO3- = CuHCO3+ + -log_k 2.7 +Cu+2 + Cl- = CuCl+ + -log_k 0.43 + -delta_h 8.65 kcal + -gamma 4.0 0 + -Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1 +Cu+2 + 2Cl- = CuCl2 + -log_k 0.16 + -delta_h 10.56 kcal + -Vm 26.8 0 -136 +Cu+2 + 3Cl- = CuCl3- + -log_k -2.29 + -delta_h 13.69 kcal + -gamma 4.0 0 +Cu+2 + 4Cl- = CuCl4-2 + -log_k -4.59 + -delta_h 17.78 kcal + -gamma 5.0 0 +Cu+2 + F- = CuF+ + -log_k 1.26 + -delta_h 1.62 kcal +Cu+2 + H2O = CuOH+ + H+ + -log_k -8.0 + -gamma 4.0 0 +Cu+2 + 2 H2O = Cu(OH)2 + 2 H+ + -log_k -13.68 +Cu+2 + 3 H2O = Cu(OH)3- + 3 H+ + -log_k -26.9 +Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+ + -log_k -39.6 +2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ + -log_k -10.359 + -delta_h 17.539 kcal + -analytical 2.497 0.0 -3833.0 +Cu+2 + SO4-2 = CuSO4 + -log_k 2.31 + -delta_h 1.220 kcal + -Vm 5.21 0 -14.6 +Cu+2 + 3HS- = Cu(HS)3- + -log_k 25.9 +Zn+2 + H2O = ZnOH+ + H+ + -log_k -8.96 + -delta_h 13.4 kcal +Zn+2 + 2 H2O = Zn(OH)2 + 2 H+ + -log_k -16.9 +Zn+2 + 3 H2O = Zn(OH)3- + 3 H+ + -log_k -28.4 +Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+ + -log_k -41.2 +Zn+2 + Cl- = ZnCl+ + -log_k 0.43 + -delta_h 7.79 kcal + -gamma 4.0 0 + -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 +Zn+2 + 2 Cl- = ZnCl2 + -log_k 0.45 + -delta_h 8.5 kcal + -Vm -10.1 4.57 241 -2.97 -1e-3 +Zn+2 + 3Cl- = ZnCl3- + -log_k 0.5 + -delta_h 9.56 kcal + -gamma 4.0 0 + -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 +Zn+2 + 4Cl- = ZnCl4-2 + -log_k 0.2 + -delta_h 10.96 kcal + -gamma 5.0 0 + -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 +Zn+2 + H2O + Cl- = ZnOHCl + H+ + -log_k -7.48 +Zn+2 + 2HS- = Zn(HS)2 + -log_k 14.94 +Zn+2 + 3HS- = Zn(HS)3- + -log_k 16.1 +Zn+2 + CO3-2 = ZnCO3 + -log_k 5.3 +Zn+2 + 2CO3-2 = Zn(CO3)2-2 + -log_k 9.63 +Zn+2 + HCO3- = ZnHCO3+ + -log_k 2.1 +Zn+2 + SO4-2 = ZnSO4 + -log_k 2.37 + -delta_h 1.36 kcal + -Vm 2.51 0 18.8 +Zn+2 + 2SO4-2 = Zn(SO4)2-2 + -log_k 3.28 + -Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 +Zn+2 + Br- = ZnBr+ + -log_k -0.58 +Zn+2 + 2Br- = ZnBr2 + -log_k -0.98 +Zn+2 + F- = ZnF+ + -log_k 1.15 + -delta_h 2.22 kcal +Cd+2 + H2O = CdOH+ + H+ + -log_k -10.08 + -delta_h 13.1 kcal +Cd+2 + 2 H2O = Cd(OH)2 + 2 H+ + -log_k -20.35 +Cd+2 + 3 H2O = Cd(OH)3- + 3 H+ + -log_k -33.3 +Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+ + -log_k -47.35 +2Cd+2 + H2O = Cd2OH+3 + H+ + -log_k -9.39 + -delta_h 10.9 kcal +Cd+2 + H2O + Cl- = CdOHCl + H+ + -log_k -7.404 + -delta_h 4.355 kcal +Cd+2 + NO3- = CdNO3+ + -log_k 0.4 + -delta_h -5.2 kcal + -Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1 +Cd+2 + Cl- = CdCl+ + -log_k 1.98 + -delta_h 0.59 kcal + -Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1 +Cd+2 + 2 Cl- = CdCl2 + -log_k 2.6 + -delta_h 1.24 kcal + -Vm 5.53 +Cd+2 + 3 Cl- = CdCl3- + -log_k 2.4 + -delta_h 3.9 kcal + -Vm 4.6 0 83.9 0 0 0 0 0 0 1 +Cd+2 + CO3-2 = CdCO3 + -log_k 2.9 +Cd+2 + 2CO3-2 = Cd(CO3)2-2 + -log_k 6.4 +Cd+2 + HCO3- = CdHCO3+ + -log_k 1.5 +Cd+2 + SO4-2 = CdSO4 + -log_k 2.46 + -delta_h 1.08 kcal + -Vm 10.4 0 57.9 +Cd+2 + 2SO4-2 = Cd(SO4)2-2 + -log_k 3.5 + -Vm -6.29 0 -93 0 9.5 7 0 0 0 1 +Cd+2 + Br- = CdBr+ + -log_k 2.17 + -delta_h -0.81 kcal +Cd+2 + 2Br- = CdBr2 + -log_k 2.9 +Cd+2 + F- = CdF+ + -log_k 1.1 +Cd+2 + 2F- = CdF2 + -log_k 1.5 +Cd+2 + HS- = CdHS+ + -log_k 10.17 +Cd+2 + 2HS- = Cd(HS)2 + -log_k 16.53 +Cd+2 + 3HS- = Cd(HS)3- + -log_k 18.71 +Cd+2 + 4HS- = Cd(HS)4-2 + -log_k 20.9 +Pb+2 + H2O = PbOH+ + H+ + -log_k -7.71 +Pb+2 + 2 H2O = Pb(OH)2 + 2 H+ + -log_k -17.12 +Pb+2 + 3 H2O = Pb(OH)3- + 3 H+ + -log_k -28.06 +Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+ + -log_k -39.7 +2 Pb+2 + H2O = Pb2OH+3 + H+ + -log_k -6.36 +Pb+2 + Cl- = PbCl+ + -log_k 1.6 + -delta_h 4.38 kcal + -Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt +Pb+2 + 2 Cl- = PbCl2 + -log_k 1.8 + -delta_h 1.08 kcal + -Vm 6.5402 8.1879 2.5318 -3.1175 -.0300 # supcrt +Pb+2 + 3 Cl- = PbCl3- + -log_k 1.7 + -delta_h 2.17 kcal + -Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt +Pb+2 + 4 Cl- = PbCl4-2 + -log_k 1.38 + -delta_h 3.53 kcal + -Vm 16.4150 32.2997 -6.9452 -4.1143 2.3118 # supcrt +Pb+2 + CO3-2 = PbCO3 + -log_k 7.24 +Pb+2 + 2 CO3-2 = Pb(CO3)2-2 + -log_k 10.64 +Pb+2 + HCO3- = PbHCO3+ + -log_k 2.9 +Pb+2 + SO4-2 = PbSO4 + -log_k 2.75 +Pb+2 + 2 SO4-2 = Pb(SO4)2-2 + -log_k 3.47 +Pb+2 + 2HS- = Pb(HS)2 + -log_k 15.27 +Pb+2 + 3HS- = Pb(HS)3- + -log_k 16.57 +3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ + -log_k -23.88 + -delta_h 26.5 kcal +Pb+2 + NO3- = PbNO3+ + -log_k 1.17 +Pb+2 + Br- = PbBr+ + -log_k 1.77 + -delta_h 2.88 kcal +Pb+2 + 2Br- = PbBr2 + -log_k 1.44 +Pb+2 + F- = PbF+ + -log_k 1.25 +Pb+2 + 2F- = PbF2 + -log_k 2.56 +Pb+2 + 3F- = PbF3- + -log_k 3.42 +Pb+2 + 4F- = PbF4-2 + -log_k 3.1 + +PHASES +Calcite + CaCO3 = CO3-2 + Ca+2 + -log_k -8.48 + -delta_h -2.297 kcal + -analytic 17.118 -0.046528 -3496 # 0 - 250C, Ellis, 1959, Plummer and Busenberg, 1982 + -Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3) +Aragonite + CaCO3 = CO3-2 + Ca+2 + -log_k -8.336 + -delta_h -2.589 kcal + -analytic -171.9773 -0.077993 2903.293 71.595 + -Vm 34.04 +Dolomite + CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + -log_k -17.09 + -delta_h -9.436 kcal + -analytic 31.283 -0.0898 -6438 # 25C: Hemingway and Robie, 1994; 50175C: Bnzeth et al., 2018, GCA 224, 262-275. + -Vm 64.5 +Siderite + FeCO3 = Fe+2 + CO3-2 + -log_k -10.89 + -delta_h -2.480 kcal + -Vm 29.2 +Rhodochrosite + MnCO3 = Mn+2 + CO3-2 + -log_k -11.13 + -delta_h -1.430 kcal + -Vm 31.1 +Strontianite + SrCO3 = Sr+2 + CO3-2 + -log_k -9.271 + -delta_h -0.400 kcal + -analytic 155.0305 0.0 -7239.594 -56.58638 + -Vm 39.69 +Witherite + BaCO3 = Ba+2 + CO3-2 + -log_k -8.562 + -delta_h 0.703 kcal + -analytic 607.642 0.121098 -20011.25 -236.4948 + -Vm 46 +Gypsum + CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O + -log_k -4.58 + -delta_h -0.109 kcal + -analytic 68.2401 0.0 -3221.51 -25.0627 + -analytical_expression 93.7 5.99E-03 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62 + -Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol) +Anhydrite + CaSO4 = Ca+2 + SO4-2 + -log_k -4.36 + -delta_h -1.710 kcal + -analytic 84.90 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323. + -Vm 46.1 # 136.14 / 2.95 +Celestite + SrSO4 = Sr+2 + SO4-2 + -log_k -6.63 + -delta_h -4.037 kcal +# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0 + -analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464. + -Vm 46.4 +Barite + BaSO4 = Ba+2 + SO4-2 + -log_k -9.97 + -delta_h 6.35 kcal + -analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960 + -Vm 52.9 +Arcanite + K2SO4 = SO4-2 + 2 K+ + log_k -1.776; -delta_h 5 kcal + -analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3 + # Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06 + -Vm 65.5 +Mirabilite + Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O + -analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3 + Vm 216 +Thenardite + Na2SO4 = 2 Na+ + SO4-2 + -analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 + -Vm 52.9 +Epsomite + MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O + log_k -1.74; -delta_h 10.57 kJ + -analytical_expression -3.59 6.21e-3 + Vm 147 +Hexahydrite + MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O + log_k -1.57; -delta_h 2.35 kJ + -analytical_expression -1.978 1.38e-3 + Vm 132 +Kieserite + MgSO4:H2O = Mg+2 + SO4-2 + H2O + log_k -1.16; -delta_h 9.22 kJ + -analytical_expression 29.485 -5.07e-2 0 -2.662 -7.95e5 + Vm 53.8 +Hydroxyapatite + Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 + -log_k -3.421 + -delta_h -36.155 kcal + -Vm 128.9 +Fluorite + CaF2 = Ca+2 + 2 F- + -log_k -10.6 + -delta_h 4.69 kcal + -analytic 66.348 0.0 -4298.2 -25.271 + -Vm 15.7 +SiO2(a) + SiO2 + 2 H2O = H4SiO4 + -log_k -2.71 + -delta_h 3.340 kcal + -analytic -0.26 0.0 -731.0 +Chalcedony + SiO2 + 2 H2O = H4SiO4 + -log_k -3.55 + -delta_h 4.720 kcal + -analytic -0.09 0.0 -1032.0 + -Vm 23.1 +Quartz + SiO2 + 2 H2O = H4SiO4 + -log_k -3.98 + -delta_h 5.990 kcal + -analytic 0.41 0.0 -1309.0 + -Vm 22.67 +Gibbsite + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + -log_k 8.11 + -delta_h -22.800 kcal + -Vm 32.22 +Al(OH)3(a) + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + -log_k 10.8 + -delta_h -26.500 kcal +Kaolinite + Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3 + -log_k 7.435 + -delta_h -35.300 kcal + -Vm 99.35 +Albite + NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4 + -log_k -18.002 + -delta_h 25.896 kcal + -Vm 101.31 +Anorthite + CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4 + -log_k -19.714 + -delta_h 11.580 kcal + -Vm 105.05 +K-feldspar + KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4 + -log_k -20.573 + -delta_h 30.820 kcal + -Vm 108.15 +K-mica + KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4 + -log_k 12.703 + -delta_h -59.376 kcal +Chlorite(14A) + Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O + -log_k 68.38 + -delta_h -151.494 kcal +Ca-Montmorillonite + Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ + -log_k -45.027 + -delta_h 58.373 kcal + -Vm 156.16 +Talc + Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 + -log_k 21.399 + -delta_h -46.352 kcal + -Vm 68.34 +Illite + K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ + 0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+ + -log_k -40.267 + -delta_h 54.684 kcal + -Vm 141.48 +Chrysotile + Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 + -log_k 32.2 + -delta_h -46.800 kcal + -analytic 13.248 0.0 10217.1 -6.1894 + -Vm 106.5808 # 277.11/2.60 +Sepiolite + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 + -log_k 15.760 + -delta_h -10.700 kcal + -Vm 143.765 +Sepiolite(d) + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 + -log_k 18.66 +Hematite + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + -log_k -4.008 + -delta_h -30.845 kcal + -Vm 30.39 +Goethite + FeOOH + 3 H+ = Fe+3 + 2 H2O + -log_k -1.0 + -delta_h -14.48 kcal + -Vm 20.84 +Fe(OH)3(a) + Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O + -log_k 4.891 +Pyrite + FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS- + -log_k -18.479 + -delta_h 11.300 kcal + -Vm 23.48 +FeS(ppt) + FeS + H+ = Fe+2 + HS- + -log_k -3.915 +Mackinawite + FeS + H+ = Fe+2 + HS- + -log_k -4.648 + -Vm 20.45 +Sulfur + S + 2H+ + 2e- = H2S + -log_k 4.882 + -delta_h -9.5 kcal +Vivianite + Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O + -log_k -36.0 +Pyrolusite # H2O added for surface calc's + MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O + -log_k 41.38 + -delta_h -65.110 kcal +Hausmannite + Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O + -log_k 61.03 + -delta_h -100.640 kcal +Manganite + MnOOH + 3 H+ + e- = Mn+2 + 2 H2O + -log_k 25.34 +Pyrochroite + Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O + -log_k 15.2 +Halite + NaCl = Cl- + Na+ + log_k 1.570 + -delta_h 1.37 + #-analytic -713.4616 -.1201241 37302.21 262.4583 -2106915. + -Vm 27.1 +Sylvite + KCl = K+ + Cl- + log_k 0.900 + -delta_h 8.5 + # -analytic 3.984 0.0 -919.55 + Vm 37.5 +# Gases... +CO2(g) + CO2 = CO2 + -log_k -1.468 + -delta_h -4.776 kcal + -analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5 + -T_c 304.2 # critical T, K + -P_c 72.86 # critical P, atm + -Omega 0.225 # acentric factor +H2O(g) + H2O = H2O + -log_k 1.506; delta_h -44.03 kJ + -T_c 647.3; -P_c 217.60; -Omega 0.344 + -analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6 +O2(g) + O2 = O2 + -log_k -2.8983 + -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 + -T_c 154.6; -P_c 49.80; -Omega 0.021 +H2(g) + H2 = H2 + -log_k -3.1050 + -delta_h -4.184 kJ + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 + -T_c 33.2; -P_c 12.80; -Omega -0.225 +N2(g) + N2 = N2 + -log_k -3.1864 + -analytic -58.453 1.818e-3 3199 17.909 -27460 + -T_c 126.2; -P_c 33.50; -Omega 0.039 +H2S(g) + H2S = H+ + HS- + log_k -7.93 + -delta_h 9.1 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -T_c 373.2; -P_c 88.20; -Omega 0.1 +CH4(g) + CH4 = CH4 + -log_k -2.8 + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100C + -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 +#Amm(g) +# Amm = Amm +NH3(g) + NH3 = NH3 + -log_k 1.7966 + -analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192 + -T_c 405.6; -P_c 111.3; -Omega 0.25 +# redox-uncoupled gases +Oxg(g) + Oxg = Oxg + -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 + -T_c 154.6 ; -P_c 49.80 ; -Omega 0.021 +Hdg(g) + Hdg = Hdg + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 + -T_c 33.2 ; -P_c 12.80 ; -Omega -0.225 +Ntg(g) + Ntg = Ntg + -analytic -58.453 1.81800e-3 3199 17.909 -27460 + T_c 126.2 ; -P_c 33.50 ; -Omega 0.039 +Mtg(g) + Mtg = Mtg + -log_k -2.8 + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100C + -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 +H2Sg(g) + H2Sg = H+ + HSg- + log_k -7.93 + -delta_h 9.1 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -T_c 373.2 ; -P_c 88.20 ; -Omega 0.1 +Melanterite + FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2 + -log_k -2.209 + -delta_h 4.910 kcal + -analytic 1.447 -0.004153 0.0 0.0 -214949.0 +Alunite + KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6H2O + -log_k -1.4 + -delta_h -50.250 kcal +Jarosite-K + KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2 + -log_k -9.21 + -delta_h -31.280 kcal +Zn(OH)2(e) + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + -log_k 11.5 +Smithsonite + ZnCO3 = Zn+2 + CO3-2 + -log_k -10.0 + -delta_h -4.36 kcal +Sphalerite + ZnS + H+ = Zn+2 + HS- + -log_k -11.618 + -delta_h 8.250 kcal +Willemite 289 + Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4 + -log_k 15.33 + -delta_h -33.37 kcal +Cd(OH)2 + Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O + -log_k 13.65 +Otavite 315 + CdCO3 = Cd+2 + CO3-2 + -log_k -12.1 + -delta_h -0.019 kcal +CdSiO3 328 + CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4 + -log_k 9.06 + -delta_h -16.63 kcal +CdSO4 329 + CdSO4 = Cd+2 + SO4-2 + -log_k -0.1 + -delta_h -14.74 kcal +Cerussite 365 + PbCO3 = Pb+2 + CO3-2 + -log_k -13.13 + -delta_h 4.86 kcal +Anglesite 384 + PbSO4 = Pb+2 + SO4-2 + -log_k -7.79 + -delta_h 2.15 kcal +Pb(OH)2 389 + Pb(OH)2 + 2H+ = Pb+2 + 2H2O + -log_k 8.15 + -delta_h -13.99 kcal + +EXCHANGE_MASTER_SPECIES + X X- +EXCHANGE_SPECIES + X- = X- + -log_k 0.0 + + Na+ + X- = NaX + -log_k 0.0 + -gamma 4.08 0.082 + + K+ + X- = KX + -log_k 0.7 + -gamma 3.5 0.015 + -delta_h -4.3 # Jardine & Sparks, 1984 + + Li+ + X- = LiX + -log_k -0.08 + -gamma 6.0 0 + -delta_h 1.4 # Merriam & Thomas, 1956 + +# !!!!! +# H+ + X- = HX +# -log_k 1.0 +# -gamma 9.0 0 + +# AmmH+ + X- = AmmHX + NH4+ + X- = NH4X + -log_k 0.6 + -gamma 2.5 0 + -delta_h -2.4 # Laudelout et al., 1968 + + Ca+2 + 2X- = CaX2 + -log_k 0.8 + -gamma 5.0 0.165 + -delta_h 7.2 # Van Bladel & Gheyl, 1980 + + Mg+2 + 2X- = MgX2 + -log_k 0.6 + -gamma 5.5 0.2 + -delta_h 7.4 # Laudelout et al., 1968 + + Sr+2 + 2X- = SrX2 + -log_k 0.91 + -gamma 5.26 0.121 + -delta_h 5.5 # Laudelout et al., 1968 + + Ba+2 + 2X- = BaX2 + -log_k 0.91 + -gamma 4.0 0.153 + -delta_h 4.5 # Laudelout et al., 1968 + + Mn+2 + 2X- = MnX2 + -log_k 0.52 + -gamma 6.0 0 + + Fe+2 + 2X- = FeX2 + -log_k 0.44 + -gamma 6.0 0 + + Cu+2 + 2X- = CuX2 + -log_k 0.6 + -gamma 6.0 0 + + Zn+2 + 2X- = ZnX2 + -log_k 0.8 + -gamma 5.0 0 + + Cd+2 + 2X- = CdX2 + -log_k 0.8 + -gamma 0.0 0 + + Pb+2 + 2X- = PbX2 + -log_k 1.05 + -gamma 0.0 0 + + Al+3 + 3X- = AlX3 + -log_k 0.41 + -gamma 9.0 0 + + AlOH+2 + 2X- = AlOHX2 + -log_k 0.89 + -gamma 0.0 0 + +SURFACE_MASTER_SPECIES + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH +SURFACE_SPECIES +# All surface data from +# Dzombak and Morel, 1990 +# +# +# Acid-base data from table 5.7 +# +# strong binding site--Hfo_s, + + Hfo_sOH = Hfo_sOH + -log_k 0 + + Hfo_sOH + H+ = Hfo_sOH2+ + -log_k 7.29 # = pKa1,int + + Hfo_sOH = Hfo_sO- + H+ + -log_k -8.93 # = -pKa2,int + +# weak binding site--Hfo_w + + Hfo_wOH = Hfo_wOH + -log_k 0 + + Hfo_wOH + H+ = Hfo_wOH2+ + -log_k 7.29 # = pKa1,int + + Hfo_wOH = Hfo_wO- + H+ + -log_k -8.93 # = -pKa2,int +############################################### +# CATIONS # +############################################### +# +# Cations from table 10.1 or 10.5 +# +# Calcium + Hfo_sOH + Ca+2 = Hfo_sOHCa+2 + -log_k 4.97 + + Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ + -log_k -5.85 +# Strontium + Hfo_sOH + Sr+2 = Hfo_sOHSr+2 + -log_k 5.01 + + Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ + -log_k -6.58 + + Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+ + -log_k -17.6 +# Barium + Hfo_sOH + Ba+2 = Hfo_sOHBa+2 + -log_k 5.46 + + Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ + -log_k -7.2 # table 10.5 +# +# Cations from table 10.2 +# +# Cadmium + Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ + -log_k 0.47 + + Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ + -log_k -2.91 +# Zinc + Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ + -log_k 0.99 + + Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ + -log_k -1.99 +# Copper + Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ + -log_k 2.89 + + Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ + -log_k 0.6 # table 10.5 +# Lead + Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ + -log_k 4.65 + + Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ + -log_k 0.3 # table 10.5 +# +# Derived constants table 10.5 +# +# Magnesium + Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+ + -log_k -4.6 +# Manganese + Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ + -log_k -0.4 # table 10.5 + + Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ + -log_k -3.5 # table 10.5 +# Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096 + Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ + -log_k -0.95 +# Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M + Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ + -log_k -2.98 + + Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+ + -log_k -11.55 +############################################### +# ANIONS # +############################################### +# +# Anions from table 10.6 +# +# Phosphate + Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O + -log_k 31.29 + + Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O + -log_k 25.39 + + Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O + -log_k 17.72 +# +# Anions from table 10.7 +# +# Borate + Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O + -log_k 0.62 +# +# Anions from table 10.8 +# +# Sulfate + Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O + -log_k 7.78 + + Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 + -log_k 0.79 +# +# Derived constants table 10.10 +# + Hfo_wOH + F- + H+ = Hfo_wF + H2O + -log_k 8.7 + + Hfo_wOH + F- = Hfo_wOHF- + -log_k 1.6 +# +# Carbonate: Van Geen et al., 1994 reoptimized for D&M model +# + Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O + -log_k 12.56 + + Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O + -log_k 20.62 +# +# Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422. +# + Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 + Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22 + Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69 +MEAN_GAMMAS +CaCl2 Ca+2 1 Cl- 2 +CaSO4 Ca+2 1 SO4-2 1 +CaCO3 Ca+2 1 CO3-2 1 +Ca(OH)2 Ca+2 1 OH- 2 +MgCl2 Mg+2 1 Cl- 2 +MgSO4 Mg+2 1 SO4-2 1 +MgCO3 Mg+2 1 CO3-2 1 +Mg(OH)2 Mg+2 1 OH- 2 +NaCl Na+ 1 Cl- 1 +Na2SO4 Na+ 2 SO4-2 1 +NaHCO3 Na+ 1 HCO3- 1 +Na2CO3 Na+ 2 CO3-2 1 +NaOH Na+ 1 OH- 1 +KCl K+ 1 Cl- 1 +K2SO4 K+ 2 SO4-2 1 +HCO3 K+ 1 HCO3- 1 +K2CO3 K+ 2 CO3-2 1 +KOH K+ 1 OH- 1 +HCl H+ 1 Cl- 1 +H2SO4 H+ 2 SO4-2 1 +HBr H+ 1 Br- 1 + +RATES + +########### +#Quartz +########### +# +####### +# Example of quartz kinetic rates block: +# KINETICS +# Quartz +# -m0 158.8 # 90 % Qu +# -parms 0.146 1.5 +# -step 3.1536e8 in 10 +# -tol 1e-12 + +Quartz + -start +1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683 +2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol +3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259) +4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz +5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35 + +10 dif_temp = 1/TK - 1/298 +20 pk_w = 13.7 + 4700.4 * dif_temp +40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) +# Integrate... +50 SAVE moles * TIME + -end + +########### +#K-feldspar +########### +# +# Sverdrup and Warfvinge, 1995, Estimating field weathering rates +# using laboratory kinetics: Reviews in mineralogy and geochemistry, +# vol. 31, p. 485-541. +# +# As described in: +# Appelo and Postma, 2005, Geochemistry, groundwater +# and pollution, 2nd Edition: A.A. Balkema Publishers, +# p. 162-163 and 395-399. +# +# Assume soil is 10% K-feldspar by mass in 1 mm spheres (radius 0.05 mm) +# Assume density of rock and Kspar is 2600 kg/m^3 = 2.6 kg/L +# GFW Kspar 0.278 kg/mol +# +# Moles of Kspar per liter pore space calculation: +# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space +# Mass of Kspar per liter pore space 6.07x0.1 = 0.607 kg Kspar/L pore space +# Moles of Kspar per liter pore space 0.607/0.278 = 2.18 mol Kspar/L pore space +# +# Specific area calculation: +# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Kspar/sphere +# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Kspar/sphere +# Moles of Kspar in sphere 1.36e-9/0.278 = 4.90e-9 mol Kspar/sphere +# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere +# Specific area of K-feldspar in sphere 3.14e-8/4.90e-9 = 6.41 m^2/mol Kspar +# +# +# Example of KINETICS data block for K-feldspar rate: +# KINETICS 1 +# K-feldspar +# -m0 2.18 # 10% Kspar, 0.1 mm cubes +# -m 2.18 # Moles per L pore space +# -parms 6.41 0.1 # m^2/mol Kspar, fraction adjusts lab rate to field rate +# -time 1.5 year in 40 + +K-feldspar + -start +1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 +2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar +3 REM PARM(2) = Adjusts lab rate to field rate +4 REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) +5 REM K-Feldspar parameters +10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3 +20 RESTORE 10 +30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH +40 DATA 3500, 2000, 2500, 2000 +50 RESTORE 40 +60 READ e_H, e_H2O, e_OH, e_CO2 +70 pk_CO2 = 13 +80 n_CO2 = 0.6 +100 REM Generic rate follows +110 dif_temp = 1/TK - 1/281 +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +130 REM rate by H+ +140 pk_H = pk_H + e_H * dif_temp +150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) +160 REM rate by hydrolysis +170 pk_H2O = pk_H2O + e_H2O * dif_temp +180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) +190 REM rate by OH- +200 pk_OH = pk_OH + e_OH * dif_temp +210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH +220 REM rate by CO2 +230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp +240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) +280 moles = rate * TIME +290 SAVE moles + -end + + +########### +#Albite +########### +# +# Sverdrup and Warfvinge, 1995, Estimating field weathering rates +# using laboratory kinetics: Reviews in mineralogy and geochemistry, +# vol. 31, p. 485-541. +# +# As described in: +# Appelo and Postma, 2005, Geochemistry, groundwater +# and pollution, 2nd Edition: A.A. Balkema Publishers, +# p. 162-163 and 395-399. +# +# Example of KINETICS data block for Albite rate: +# KINETICS 1 +# Albite +# -m0 0.46 # 2% Albite, 0.1 mm cubes +# -m 0.46 # Moles per L pore space +# -parms 6.04 0.1 # m^2/mol Albite, fraction adjusts lab rate to field rate +# -time 1.5 year in 40 +# +# Assume soil is 2% Albite by mass in 1 mm spheres (radius 0.05 mm) +# Assume density of rock and Albite is 2600 kg/m^3 = 2.6 kg/L +# GFW Albite 0.262 kg/mol +# +# Moles of Albite per liter pore space calculation: +# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space +# Mass of Albite per liter pore space 6.07x0.02 = 0.121 kg Albite/L pore space +# Moles of Albite per liter pore space 0.607/0.262 = 0.46 mol Albite/L pore space +# +# Specific area calculation: +# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Albite/sphere +# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Albite/sphere +# Moles of Albite in sphere 1.36e-9/0.262 = 5.20e-9 mol Albite/sphere +# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere +# Specific area of Albite in sphere 3.14e-8/5.20e-9 = 6.04 m^2/mol Albite + +Albite + -start +1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 +2 REM PARM(1) = Specific area of Albite m^2/mol Albite +3 REM PARM(2) = Adjusts lab rate to field rate +4 REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) +5 REM Albite parameters +10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3 +20 RESTORE 10 +30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH +40 DATA 3500, 2000, 2500, 2000 +50 RESTORE 40 +60 READ e_H, e_H2O, e_OH, e_CO2 +70 pk_CO2 = 13 +80 n_CO2 = 0.6 +100 REM Generic rate follows +110 dif_temp = 1/TK - 1/281 +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +130 REM rate by H+ +140 pk_H = pk_H + e_H * dif_temp +150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) +160 REM rate by hydrolysis +170 pk_H2O = pk_H2O + e_H2O * dif_temp +180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) +190 REM rate by OH- +200 pk_OH = pk_OH + e_OH * dif_temp +210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH +220 REM rate by CO2 +230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp +240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("Albite")) +280 moles = rate * TIME +290 SAVE moles + -end + +######## +#Calcite +######## +# Example of KINETICS data block for calcite rate, +# in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257. +# KINETICS 1 +# Calcite +# -tol 1e-8 +# -m0 3.e-3 +# -m 3.e-3 +# -parms 1.67e5 0.6 # cm^2/mol calcite, exp factor +# -time 1 day + +Calcite + -start +1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite +2 REM PARM(2) = exponent for M/M0 + +10 si_cc = SI("Calcite") +20 IF (M <= 0 and si_cc < 0) THEN GOTO 200 +30 k1 = 10^(0.198 - 444.0 / TK ) +40 k2 = 10^(2.84 - 2177.0 /TK ) +50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317.0 / TK) +60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737.0 / TK ) +80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M +110 rate = area * (k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O")) +120 rate = rate * (1 - 10^(2/3*si_cc)) +130 moles = rate * 0.001 * TIME # convert from mmol to mol +200 SAVE moles + -end + +####### +#Pyrite +####### +# +# Williamson, M.A. and Rimstidt, J.D., 1994, +# Geochimica et Cosmochimica Acta, v. 58, p. 5443-5454, +# rate equation is mol m^-2 s^-1. +# +# Example of KINETICS data block for pyrite rate: +# KINETICS 1 +# Pyrite +# -tol 1e-8 +# -m0 5.e-4 +# -m 5.e-4 +# -parms 0.3 0.67 .5 -0.11 +# -time 1 day in 10 +Pyrite + -start +1 REM Williamson and Rimstidt, 1994 +2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) +3 REM PARM(2) = exp for (M/M0) +4 REM PARM(3) = exp for O2 +5 REM PARM(4) = exp for H+ + +10 REM Dissolution in presence of DO +20 if (M <= 0) THEN GOTO 200 +30 if (SI("Pyrite") >= 0) THEN GOTO 200 +40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+") +50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0) +60 moles = 10^(log_area + log_rate) * TIME +200 SAVE moles + -end + +########## +#Organic_C +########## +# +# Example of KINETICS data block for SOC (sediment organic carbon): +# KINETICS 1 +# Organic_C +# -formula C +# -tol 1e-8 +# -m 5e-3 # SOC in mol +# -time 30 year in 15 +Organic_C + -start +1 REM Additive Monod kinetics for SOC (sediment organic carbon) +2 REM Electron acceptors: O2, NO3, and SO4 + +10 if (M <= 0) THEN GOTO 200 +20 mO2 = MOL("O2") +30 mNO3 = TOT("N(5)") +40 mSO4 = TOT("S(6)") +50 k_O2 = 1.57e-9 # 1/sec +60 k_NO3 = 1.67e-11 # 1/sec +70 k_SO4 = 1.e-13 # 1/sec +80 rate = k_O2 * mO2/(2.94e-4 + mO2) +90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3) +100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4) +110 moles = rate * M * (M/M0) * TIME +200 SAVE moles + -end + +########### +#Pyrolusite +########### +# +# Postma, D. and Appelo, C.A.J., 2000, GCA, vol. 64, pp. 1237-1247. +# Rate equation given as mol L^-1 s^-1 +# +# Example of KINETICS data block for Pyrolusite +# KINETICS 1-12 +# Pyrolusite +# -tol 1.e-7 +# -m0 0.1 +# -m 0.1 +# -time 0.5 day in 10 +Pyrolusite + -start +10 if (M <= 0) THEN GOTO 200 +20 sr_pl = SR("Pyrolusite") +30 if (sr_pl > 1) THEN GOTO 100 +40 REM sr_pl <= 1, undersaturated +50 Fe_t = TOT("Fe(2)") +60 if Fe_t < 1e-8 then goto 200 +70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl) +80 GOTO 200 +100 REM sr_pl > 1, supersaturated +110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME +200 SAVE moles * SOLN_VOL + -end +# +# Additional definition of PHASES, RATE parameters, and RATES examples +# +# RATE_PARAMETERS_PK has parameters from Palandri and Kharaka (2004). +# +# RATE_PARAMETERS_SVD has two examples from Sverdrup, Oelkers, Lampa, +# Belyazid, Kurz, and Akselsson (2019). +# +# RATE_PARAMETERS_HERMANSKA has parameters from Hermanska, Voigt, Marieni, +# Declercq, and Oelkers (2023). +# +# Example RATES definitions include +# Albite_PK # Palandri and Kharaka +# Albite_Svd # Sverdrup +# Albite_Hermanska # +# Quartz_PK # Palandri and Kharaka +# Quartz_Svd # Sverdrup +# Quartz_Hermanska # +# Quartz_Rimstidt_Barnes +# +PHASES # defined for formulas and affinities of kinetic (mostly) dissolving minerals +Actinolite # Hornblende, Ferroactinolite +Ca2(Mg2.25Fe2.5Al0.25)(Si7.75Al0.25)O22(OH)2 + 15H+ + 7H2O = 0.500Al+3 + 2Ca+2 + 2.500Fe+2 + 2.250Mg+2 + 7.750H4SiO4 + log_k 7.128 + delta_h -181.662 #kJ/mol #19bla/lac + -analytic -5.0954182E+3 -6.949504E-1 3.0825312E+5 1.8133351E+3 -1.8767155E+7 +Almandine # (alpha) +Fe3Al2Si3O12 + 12H+ = 2Al+3 + 3Fe+2 + 3H4SiO4 + log_k 42.180 + delta_h -458.683 #kJ/mol #95rob/hem + -analytic -3.0848427E+3 -4.4981168E-1 1.9672956E+5 1.0990475E+3 -1.0509115E+7 +Analcime +Na0.99Al0.99Si2.01O6:H2O + 3.960H+ + 1.040H2O = 0.990Al+3 + 0.990Na+ + 2.010H4SiO4 + log_k 6.654 + delta_h -98 #kJ/mol #04neu/hov + -analytic -1.3403358E+3 -1.8135021E-1 8.3684586E+4 4.7527556E+2 -4.9476886E+6 +Andalusite +Al2SiO5 + 6H+ = 2Al+3 + 1H4SiO4 + 1H2O + log_k 16.206 + delta_h -244.610 #kJ/mol #Internal calculation + -analytic -1.339469E+3 -2.048042E-1 8.5279067E+4 4.7661954E+2 -4.3249835E+6 +Andesine # defined for elemental release +Na0.6Ca0.4Si2.6Al1.4O8 + 8 H2O = 0.6 Na+ + 0.4 Ca+2 + 2.6 H4SiO4 + 1.4 Al(OH)4- + +Andradite +Ca3Fe2Si3O12 + 12H+ = 3Ca+2 + 2Fe+3 + 3H4SiO4 + log_k 33.787 + delta_h -327.864 #kJ/mol #Internal calculation + -analytic -2.9077837E+3 -4.2372897E-1 1.7981493E+5 1.040602E+3 -9.7870213E+6 +Anglesite +PbSO4 = 1Pb+2 + 1SO4-2 + log_k -7.848 + delta_h 11.550 #kJ/mol #89cox/wag + -analytic -1.6531905E+3 -2.6395706E-1 9.1051907E+4 5.9877724E+2 -5.5987833E+6 +Annite +KFe3(AlSi3)O10(OH)2 + 10H+ = 1Al+3 + 3Fe+2 + 1K+ + 3H4SiO4 + log_k 32.771 + delta_h -306.153 #kJ/mol #92cir/nav + -analytic -2.6382558E+3 -3.7460641E-1 1.6621477E+5 9.4111433E+2 -9.2002058E+6 +Anorthite +Ca(Al2Si2)O8 + 8H+ = 2Al+3 + 1Ca+2 + 2H4SiO4 + log_k 24.235 + delta_h -303.522 #kJ/mol #95rob/hem + -analytic -1.9788284E+3 -2.9190197E-1 1.2612201E+5 7.0425974E+2 -6.7173266E+6 +Anthophyllite +Mg7Si8O22(OH)2 + 14H+ + 8H2O = 7Mg+2 + 8H4SiO4 + log_k 73.783 + delta_h -583.247 #kJ/mol #95rob/hem + -analytic -5.2321622E+3 -7.0079895E-1 3.3845592E+5 1.8579984E+3 -1.9360477E+7 +Antigorite +Mg48Si34O85(OH)62 + 96H+ = 48Mg+2 + 34H4SiO4 + 11H2O + log_k 500.080 + delta_h -3743.421 #kJ/mol #98hol/pow + -analytic -2.9383249E+4 -4.0195982E+0 1.8738549E+6 1.0481455E+4 -1.0123582E+8 +# As2S3 # Orpiment # no As in phreeqc.dat +# As2S3 + 6H2O = 2H2AsO3- + 3HS- + 5H+ + # log_k -65.110 + # delta_h 334.975 #kJ/mol #Internal calculation + # -analytic -2.5599772E+3 -4.2267991E-1 1.1988784E+5 9.3328822E+2 -8.0517057E+6 +Augite # Pyroxene(CaAl) +CaAl(AlSi)O6 + 8H+ = 2Al+3 + 1Ca+2 + 1H4SiO4 + 2H2O + log_k 36.234 + delta_h -370.792 #kJ/mol #Internal calculation + -analytic -1.5908243E+3 -2.4603865E-1 1.0453251E+5 5.681931E+2 -4.9909659E+6 +Biotite # defined for elemental release +KFe3(AlSi3)O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Fe+2 + 3 H4SiO4 + +Bronzite # defined for elemental release +Mg0.8Fe0.2SiO3 + 2 H+ + H2O = 0.8 Mg+2 + 0.2 Fe+2 + H4SiO4 + +Brucite +Mg(OH)2 + 2H+ = 1Mg+2 + 2H2O + log_k 17.112 + delta_h -114.518 #kJ/mol #08bla + -analytic -3.5641635E+2 -5.3167189E-2 2.4317829E+4 1.2873122E+2 -9.5286882E+5 +Bytownite # defined for elemental release +Na0.2Ca0.8Si2.2Al1.8O8 + 8 H2O = 0.2 Na+ + 0.8 Ca+2 + 2.2 H4SiO4 + 1.8 Al(OH)4- + +Chabazite +Ca(Al2Si4)O12:6H2O + 8H+ = 2Al+3 + 1Ca+2 + 4H4SiO4 + 2H2O + log_k 11.541 + delta_h -200.464 #kJ/mol #08bla + -analytic -2.5875779E+3 -3.5298441E-1 1.6180839E+5 9.1700928E+2 -9.5494778E+6 +Chamosite(Daphnite) +Fe5Al(AlSi3)O10(OH)8 + 16H+ = 2Al+3 + 5Fe+2 + 3H4SiO4 + 6H2O + log_k 47.603 + delta_h -497.518 #kJ/mol #01vid/par + -analytic -3.7422355E+3 -5.4789298E-1 2.3185338E+5 1.338448E+3 -1.2120616E+7 +Chrysotile +Mg3Si2O5(OH)4 + 6H+ = 3Mg+2 + 2H4SiO4 + 1H2O + log_k 33.182 + delta_h -244.552 #kJ/mol #04eva + -analytic -1.8039877E+3 -2.4743291E-1 1.1552931E+5 6.4375706E+2 -6.1763163E+6 +Clinochlore +Mg5Al(AlSi3)O10(OH)8 + 16H+ = 2Al+3 + 5Mg+2 + 3H4SiO4 + 6H2O + log_k 61.706 + delta_h -593.773 #kJ/mol #05vid/par + -analytic -3.933293E+3 -5.6860144E-1 2.4698841E+5 1.4055516E+3 -1.2607E+7 +Clinoptilolite(Ca) +Ca0.55(Si4.9Al1.1)O12:3.9H2O + 4.400H+ + 3.700H2O = 1.100Al+3 + 0.550Ca+2 + 4.900H4SiO4 + log_k -2.085 + delta_h -58.407 #kJ/mol #09bla + -analytic -2.3815518E+3 -3.0085981E-1 1.4942318E+5 8.390927E+2 -9.6254008E+6 +Clinoptilolite(K) +K1.1(Si4.9Al1.1)O12:2.7H2O + 4.400H+ + 4.900H2O = 1.100Al+3 + 1.100K+ + 4.900H4SiO4 + log_k -1.142 + delta_h -49.035 #kJ/mol #09bla + -analytic -2.3148616E+3 -2.905299E-1 1.4612903E+5 8.1530832E+2 -9.5298429E+6 +Clinoptilolite(Na) +Na1.1(Si4.9Al1.1)O12:3.5H2O + 4.400H+ + 4.100H2O = 1.100Al+3 + 1.100Na+ + 4.900H4SiO4 + log_k -0.113 + delta_h -50.769 #kJ/mol #09bla + -analytic -2.3846087E+3 -2.9645291E-1 1.4988094E+5 8.401942E+2 -9.6738611E+6 +Cordierite +Mg2Al3(AlSi5)O18 + 16H+ + 2H2O = 4Al+3 + 2Mg+2 + 5H4SiO4 + log_k 49.433 + delta_h -648.745 #kJ/mol #95rob/hem + -analytic -4.3696636E+3 -6.2958321E-1 2.8022776E+5 1.5507866E+3 -1.5147654E+7 +Cristobalite # (alpha) +SiO2 + 2H2O = 1H4SiO4 + log_k -3.158 + delta_h 18.829 #kJ/mol #04fab/sax + -analytic -3.544017E+2 -4.1702635E-2 2.2114271E+4 1.2427357E+2 -1.6001472E+6 +# Cristobalite(beta) +# SiO2 + 2H2O = 1H4SiO4 + # log_k -3.096 + # #delta_h 0 #kJ/mol + # -analytic -3.6088361E+2 -4.1957223E-2 2.2873339E+4 1.2628239E+2 -1.6799304E+6 +Dawsonite +NaAlCO3(OH)2 + 3H+ = 1Al+3 + 1HCO3- + 1Na+ + 2H2O + log_k 4.327 + delta_h -76.330 #kJ/mol #76fer/stu + -analytic -1.21599E+3 -1.9110794E-1 6.8919359E+4 4.3970018E+2 -3.7220307E+6 +Diaspore +AlO(OH) + 3H+ = 1Al+3 + 2H2O + log_k 6.866 + delta_h -108.760 #kJ/mol #95rob/hem + -analytic -4.8201662E+2 -7.7930965E-2 2.9964822E+4 1.7237439E+2 -1.3257386E+6 +Diopside +CaMg(SiO3)2 + 4H+ + 2H2O = 1Ca+2 + 1Mg+2 + 2H4SiO4 + log_k 21.743 + delta_h -153.574 #kJ/mol #Internal calculation + -analytic -1.332806E+3 -1.8198553E-1 8.603858E+4 4.749095E+2 -4.8802351E+6 +Dolomite(disordered) +CaMg(CO3)2 + 2H+ = 2HCO3- + 1Ca+2 + 1Mg+2 + log_k 4.299 + delta_h -73.162 #kJ/mol #78hel/del,92ajoh + -analytic -1.7814432E+3 -2.8852695E-1 9.9263747E+4 6.4714027E+2 -5.5533944E+6 +Edenite # (alpha) +Na(Ca2Mg5)(AlSi7)O22(OH)2 + 18H+ + 4H2O = 1Al+3 + 2Ca+2 + 5Mg+2 + 1Na+ + 7H4SiO4 + log_k 81.946 + delta_h -679.296 #kJ/mol #97got + -analytic -5.4623009E+3 -7.5241996E-1 3.5051336E+5 1.9444511E+3 -1.942E+7 +Enstatite # (alpha) +MgSiO3 + 2H+ + 1H2O = 1Mg+2 + 1H4SiO4 + log_k 11.844 + delta_h -93.265 #kJ/mol #78hel/del + -analytic -7.0139177E+2 -9.4618096E-2 4.5846726E+4 2.4912172E+2 -2.5565294E+6 +Epidote +Ca2FeAl2Si3O12(OH) + 13H+ = 2Al+3 + 2Ca+2 + 1Fe+3 + 3H4SiO4 + 1H2O + log_k 32.230 + delta_h -411.613 #kJ/mol #04got + -analytic -3.1567388E+3 -4.6487997E-1 1.9676775E+5 1.1260692E+3 -1.0558252E+7 +Fayalite +Fe2SiO4 + 4H+ = 2Fe+2 + 1H4SiO4 + log_k 19.030 + delta_h -157.157 #kJ/mol #Internal calculation + -analytic -1.0258478E+3 -1.4618015E-1 6.6129821E+4 3.6618221E+2 -3.5053712E+6 +Ferroactinolite # = Ferrotremolite +(Ca2Fe5)Si8O22(OH)2 + 14H+ + 8H2O = 2Ca+2 + 5Fe+2 + 8H4SiO4 + log_k 53.699 + delta_h -412.225 #kJ/mol #Internal calculation + -analytic -4.942592E+3 -6.6976495E-1 3.1400258E+5 1.7585882E+3 -1.8552107E+7 +Fluorapatite # (Natur) +Ca5(PO4)3F + 6H+ = 5Ca+2 + 1F- + 3H2PO4- + log_k -0.910 + delta_h -115.601 #kJ/mol #Internal calculation + -analytic -3.7675938E+3 -6.2227437E-1 2.0719593E+5 1.369906E+3 -1.1775417E+7 +Forsterite +Mg2SiO4 + 4H+ = 2Mg+2 + 1H4SiO4 + log_k 28.609 + delta_h -217.115 #kJ/mol #Internal calculation + -analytic -1.0983766E+3 -1.5385695E-1 7.321503E+4 3.91599E+2 -3.7061609E+6 +Glauconite +(K0.75Mg0.25Fe1.5Al0.25)(Al0.25Si3.75)O10(OH)2 + 7H+ + 3H2O = 0.500Al+3 + 1.250Fe+3 + 0.750K+ + 0.250Mg+2 + 3.750H4SiO4 + 0.250Fe+2 + log_k 1.873 + delta_h -120.903 #kJ/mol #15bla/vie + -analytic -2.3976207E+3 -3.2091227E-1 1.4807364E+5 8.4865741E+2 -9.0151175E+6 +Glaucophane +Na2(Mg3Al2)Si8O22(OH)2 + 14H+ + 8H2O = 2Al+3 + 3Mg+2 + 2Na+ + 8H4SiO4 + log_k 37.026 + delta_h -378.727 #kJ/mol #95rob/hem + -analytic -5.095188E+3 -6.8518568E-1 3.2040873E+5 1.8087612E+3 -1.9006796E+7 +Grossular +Ca3Al2Si3O12 + 12H+ = 2Al+3 + 3Ca+2 + 3H4SiO4 + log_k 49.372 + delta_h -442.383 #kJ/mol #95rob/hem + -analytic -2.9566754E+3 -4.3410622E-1 1.8868769E+5 1.057027E+3 -1.0038715E+7 +# Hornblende # see Actinolite, Edenite, Pargasite, Ferroactinolite + +Heulandite(Na) +Na2.14Al2.14Si6.86O18:6.17H2O + 8.560H+ + 3.270H2O = 2.140Al+3 + 2.140Na+ + 6.860H4SiO4 + log_k 2.797 + delta_h -126.775 #kJ/mol #09bla + -analytic -3.7890714E+3 -4.9720069E-1 2.3269508E+5 1.3423841E+3 -1.4400431E+7 +Heulandite(Ca) +Ca1.07Al2.14Si6.86O18:6.17H2O + 8.560H+ + 3.270H2O = 2.140Al+3 + 1.070Ca+2 + 6.860H4SiO4 + log_k 2.457 + delta_h -139.108 #kJ/mol #09bla + -analytic -3.7607701E+3 -5.0483789E-1 2.3083824E+5 1.3337643E+3 -1.4294418E+7 +# Ilmenite # Ti not in phreeqc.dat +# FeTiO3 + 2H+ + 1H2O = 1Fe+2 + 1Ti(OH)4 + # log_k 1.816 + # delta_h -87.445 #kJ/mol #Internal calculation + # -analytic -7.7719505E+2 -8.1479565E-2 4.34898E+4 2.7302259E+2 -1.612373E+6 +Jadeite +NaAl(SiO3)2 + 4H+ + 2H2O = 1Al+3 + 1Na+ + 2H4SiO4 + log_k 7.561 + delta_h -95.502 #kJ/mol #95rob/hem + -analytic -1.3237509E+3 -1.8118316E-1 8.2628986E+4 4.7016122E+2 -4.9060741E+6 +Kyanite +Al2SiO5 + 6H+ = 2Al+3 + 1H4SiO4 + 1H2O + log_k 15.936 + delta_h -240.322 #kJ/mol #Internal calculation + -analytic -1.3447799E+3 -2.0581745E-1 8.5324148E+4 4.7877192E+2 -4.3369481E+6 +Labradorite # defined for elemental release +Na0.4Ca0.6Si2.4Al1.6O8 + 8 H2O = 0.4 Na+ + 0.6 Ca+2 + 2.4 H4SiO4 + 1.6 Al(OH)4- + +Larnite(alpha) +Ca2SiO4 + 4H+ = 2Ca+2 + 1H4SiO4 + log_k 39.044 + delta_h -238.161 #kJ/mol #95rob/hem + -analytic -8.9908942E+2 -1.301379E-1 6.3335055E+4 3.2296168E+2 -3.0793446E+6 +Larnite(beta) +Ca2SiO4 + 4H+ = 2Ca+2 + 1H4SiO4 + log_k 39.322 + #delta_h 0 #kJ/mol + -analytic -9.0365527E+2 -1.3027777E-1 6.4015139E+4 3.243254E+2 -3.1477489E+6 +Larnite(gamma) +Ca2SiO4 + 4H+ = 2Ca+2 + 1H4SiO4 + log_k 41.444 + #delta_h 0 #kJ/mol + -analytic -8.7896206E+2 -1.2907359E-1 6.3430487E+4 3.1585123E+2 -3.1477489E+6 +Laumontite +Ca(Al2Si4)O12:4H2O + 8H+ = 2Al+3 + 1Ca+2 + 4H4SiO4 + log_k 11.695 + delta_h -204.244 #kJ/mol #96kis/nav + -analytic -2.6447429E+3 -3.6684244E-1 1.6419074E+5 9.3900001E+2 -9.6343473E+6 +Leonhardtite +MgSO4:4H2O = 1Mg+2 + 1SO4-2 + 4H2O + log_k -0.886 + delta_h -24.030 #kJ/mol #74nau/ryz + -analytic -1.8009396E+3 -2.6450971E-1 9.9216758E+4 6.5010323E+2 -5.5554353E+6 +Leucite # minteq.dat + KAlSi2O6 + 2H2O + 4H+ = 2H4SiO4 + Al+3 + K+ + log_k 6.423 + delta_h -22.085 kcal +Lizardite +Mg3Si2O5(OH)4 + 6H+ = 3Mg+2 + 2H4SiO4 + 1H2O + log_k 33.093 + delta_h -242.552 #kJ/mol #04eva + -analytic -1.8045338E+3 -2.475614E-1 1.1546724E+5 6.4405193E+2 -6.1786442E+6 +Magnetite +Fe3O4 + 8H+ = 2Fe+3 + 1Fe+2 + 4H2O + log_k 10.362 + delta_h -215.594 #kJ/mol #90hem + -analytic -1.3520774E+3 -2.1498134E-1 8.0017747E+4 4.8502632E+2 -3.7344997E+6 +Microcline +K(AlSi3)O8 + 4H+ + 4H2O = 1Al+3 + 1K+ + 3H4SiO4 + log_k 0.015 + delta_h -49.203 #kJ/mol #95rob/hem + -analytic -1.6018728E+3 -2.1339241E-1 9.9207574E+4 5.6723025E+2 -6.2943433E+6 +Montmorillonite(HcCa) +Ca0.3Mg0.6Al1.4Si4O10(OH)2 + 6H+ + 4H2O = 1.400Al+3 + 0.300Ca+2 + 0.600Mg+2 + 4H4SiO4 + log_k 6.903 + delta_h -154.564 #kJ/mol #15bla/vie + -analytic -2.3616529E+3 -3.1379357E-1 1.4899818E+5 8.3431323E+2 -9.0744862E+6 +Montmorillonite(HcK) +K0.6Mg0.6Al1.4Si4O10(OH)2 + 6H+ + 4H2O = 1.400Al+3 + 0.600K+ + 0.600Mg+2 + 4H4SiO4 + log_k 4.449 + delta_h -119.628 #kJ/mol #15bla/vie + -analytic -2.3324885E+3 -3.0832834E-1 1.4605682E+5 8.2462838E+2 -9.022722E+6 +Montmorillonite(HcMg) +Mg0.3Mg0.6Al1.4Si4O10(OH)2 + 6H+ + 4H2O = 1.400Al+3 + 0.900Mg+2 + 4H4SiO4 + log_k 5.996 + delta_h -156.964 #kJ/mol #15bla/vie + -analytic -2.3909331E+3 -3.1726069E-1 1.5070041E+5 8.4429278E+2 -9.163021E+6 +Montmorillonite(HcNa) +Na0.6Mg0.6Al1.4Si4O10(OH)2 + 6H+ + 4H2O = 1.400Al+3 + 0.600Mg+2 + 0.600Na+ + 4H4SiO4 + log_k 5.472 + delta_h -135.658 #kJ/mol #15bla/vie + -analytic -2.3671642E+3 -3.1193536E-1 1.486659E+5 8.3634354E+2 -9.1085654E+6 +Montmorillonite(MgCa) +Ca0.17Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.170Ca+2 + 0.340Mg+2 + 4H4SiO4 + log_k 4.222 + delta_h -146.668 #kJ/mol #15bla/vie + -analytic -2.3648299E+3 -3.1580182E-1 1.4861699E+5 8.3532612E+2 -9.0862785E+6 +Montmorillonite(MgK) +K0.34Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.340K+ + 0.340Mg+2 + 4H4SiO4 + log_k 2.830 + delta_h -126.865 #kJ/mol #15bla/vie + -analytic -2.3483045E+3 -3.1270489E-1 1.4694997E+5 8.2983827E+2 -9.056946E+6 +Montmorillonite(MgMg) +Mg0.17Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.510Mg+2 + 4H4SiO4 + log_k 3.708 + delta_h -148.028 #kJ/mol #15bla/vie + -analytic -2.3814282E+3 -3.1776702E-1 1.4958186E+5 8.4098328E+2 -9.1364559E+6 +Montmorillonite(MgNa) +Na0.34Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.340Mg+2 + 0.340Na+ + 4H4SiO4 + log_k 3.411 + delta_h -135.953 #kJ/mol #15bla/vie + -analytic -2.3679565E+3 -3.1474933E-1 1.4842879E+5 8.3647775E+2 -9.1055977E+6 +MordeniteB # (Ca) +Ca0.515Al1.03Si4.97O12:3.1H2O + 4.120H+ + 4.780H2O = 1.030Al+3 + 0.515Ca+2 + 4.970H4SiO4 + log_k -2.898 + delta_h -56.278 #kJ/mol #09bla + -analytic -2.3577543E+3 -2.9682032E-1 1.4847577E+5 8.2993876E+2 -9.6241393E+6 +MordeniteJ +Ca0.289Na0.362Al0.94Si5.06O12:3.468H2O + 3.760H+ + 4.772H2O = 0.940Al+3 + 0.289Ca+2 + 0.362Na+ + 5.060H4SiO4 + log_k -4.160 + delta_h -29.442 #kJ/mol #92joh/tas + -analytic -2.3112502E+3 -2.9430315E-1 1.4403365E+5 8.1541676E+2 -9.418252E+6 +Muscovite # (ordered) +KAl2(AlSi3)O10(OH)2 + 10H+ = 3Al+3 + 1K+ + 3H4SiO4 + log_k 11.353 + delta_h -253.923 #kJ/mol #06bla/pia + -analytic -2.5862792E+3 -3.7607072E-1 1.5907562E+5 9.2024545E+2 -8.9668534E+6 +Natrolite +Na2(Al2Si3)O10:2H2O + 8H+ = 2Al+3 + 2Na+ + 3H4SiO4 + log_k 19.326 + delta_h -215.463 #kJ/mol #83joh/flo + -analytic -2.303612E+3 -3.1993458E-1 1.4352482E+5 8.1980235E+2 -8.1431211E+6 +Nepheline +Na(AlSi)O4 + 4H+ = 1Al+3 + 1Na+ + 1H4SiO4 + log_k 14.077 + delta_h -144.506 #kJ/mol #Internal calculation + -analytic -9.7409139E+2 -1.3955693E-1 6.2423687E+4 3.467383E+2 -3.3400695E+6 +Oligoclase # defined for elemental release +Na0.8Ca0.2Si2.8Al1.2O8 + 8 H2O = 0.8 Na+ + 0.2 Ca+2 + 2.8 H4SiO4 + 1.2 Al(OH)4- + +Palygorskite # defined for elemental release +Mg2Al2Si8O20(OH)2:8H2O + 10 H+ + 2 H2O = 2 Mg+2 + 2 Al+3 + 8 H4SiO4 + +Paragonite +NaAl2(AlSi3)O10(OH)2 + 10H+ = 3Al+3 + 1Na+ + 3H4SiO4 + log_k 16.804 + delta_h -294.623 #kJ/mol #96rou/hov + -analytic -2.6452559E+3 -3.8247258E-1 1.64246E+5 9.4070011E+2 -9.1107641E+6 +Pargasite # Hornblende +Na(Ca2Mg4Al)(Al2Si6)O22(OH)2 + 22H+ = 3Al+3 + 2Ca+2 + 4Mg+2 + 1Na+ + 6H4SiO4 + log_k 104.557 + delta_h -940.614 #kJ/mol #Internal calculation + -analytic -5.7962939E+3 -8.2700886E-1 3.7555969E+5 2.0652064E+3 -1.9772394E+7 +Phlogopite +KMg3(AlSi3)O10(OH)2 + 10H+ = 1Al+3 + 1K+ + 3Mg+2 + 3H4SiO4 + log_k 41.098 + delta_h -353.123 #kJ/mol #92cir/nav + -analytic -2.7194067E+3 -3.8106546E-1 1.7318081E+5 9.69566E+2 -9.4102646E+6 +Prehnite +Ca2Al2Si3O10(OH)2 + 10H+ = 2Al+3 + 2Ca+2 + 3H4SiO4 + log_k 32.596 + delta_h -339.617 #kJ/mol #98cha/kru + -analytic -2.6255465E+3 -3.8041883E-1 1.6586587E+5 9.3642007E+2 -9.0549681E+6 +Pyrophyllite +Al2Si4O10(OH)2 + 6H+ + 4H2O = 2Al+3 + 4H4SiO4 + log_k -0.418 + delta_h -128.924 #kJ/mol #95rob/hem + -analytic -2.3595061E+3 -3.237303E-1 1.4585394E+5 8.3524091E+2 -8.9193526E+6 +Pyrrhotite(Hx) # Pyrrhotite +FeS + 1H+ = 1Fe+2 + 1HS- + log_k -3.679 + delta_h -10.009 #kJ/mol #05wal/pel + -analytic -1.1321823E+3 -1.8235764E-1 6.1304821E+4 4.1103628E+2 -3.5403537E+6 +Pyrrhotite(Mc) # Pyrrhotite +FeS + 1H+ = 1Fe+2 + 1HS- + log_k -3.679 + delta_h -10.009 #kJ/mol #05wal/pel + -analytic -1.1321823E+3 -1.8235764E-1 6.1304821E+4 4.1103628E+2 -3.5403537E+6 +Rhyolite # a mixture of minerals, defined for elemental release... +Na0.078K0.046Al0.26Si1.23O2.912 + 3.048 H2O = 0.136 H+ + 0.078 Na+ + 0.046 K+ + 0.26 Al(OH)4- + 1.23 H4SiO4 + +Riebeckite +Na2(Fe3Fe2)Si8O22(OH)2 + 14H+ + 8H2O = 3Fe+2 + 2Na+ + 8H4SiO4 + 2Fe+3 + log_k 9.199 + delta_h -197.377 #kJ/mol #98hol/pow + -analytic -5.0079102E+3 -6.7170777E-1 3.0608951E+5 1.7785742E+3 -1.8686839E+7 +Saponite(Ca) +Ca0.17Mg3Al0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 0.170Ca+2 + 3Mg+2 + 3.660H4SiO4 + log_k 29.355 + delta_h -262.766 #kJ/mol #15bla/vie + -analytic -2.5667428E+3 -3.4039957E-1 1.6475488E+5 9.099285E+2 -9.472597E+6 +Saponite(FeCa) +Ca0.17Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 0.170Ca+2 + 1Fe+2 + 2Mg+2 + 3.660H4SiO4 + log_k 26.569 + delta_h -250.636 #kJ/mol #15bla/vie + -analytic -2.5356344E+3 -3.373844E-1 1.6236385E+5 8.9871835E+2 -9.386812E+6 +Saponite(FeK) +K0.34Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 1Fe+2 + 0.340K+ + 2Mg+2 + 3.660H4SiO4 + log_k 25.398 + delta_h -232.093 #kJ/mol #15bla/vie + -analytic -2.515955E+3 -3.3384661E-1 1.6058454E+5 8.9209651E+2 -9.3470003E+6 +Saponite(FeMg) +Mg0.17Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 1Fe+2 + 2.170Mg+2 + 3.660H4SiO4 + log_k 26.022 + delta_h -251.806 #kJ/mol #15bla/vie + -analytic -2.5507675E+3 -3.3914471E-1 1.6323608E+5 9.0384868E+2 -9.4321235E+6 +Saponite(FeNa) +Na0.34Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 1Fe+2 + 2Mg+2 + 0.340Na+ + 3.660H4SiO4 + log_k 25.896 + delta_h -240.711 #kJ/mol #15bla/vie + -analytic -2.5368817E+3 -3.3606965E-1 1.6211086E+5 8.9919435E+2 -9.3999007E+6 +Saponite(K) +K0.33Mg3Al0.33Si3.67O10(OH)2 + 7.320H+ + 2.680H2O = 0.330Al+3 + 0.330K+ + 3Mg+2 + 3.670H4SiO4 + log_k 27.430 + delta_h -239.483 #kJ/mol #15bla/vie + -analytic -2.544416E+3 -3.3629993E-1 1.6263915E+5 9.0231366E+2 -9.4312976E+6 +Saponite(Mg) +Mg0.17Mg3Al0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 3.170Mg+2 + 3.660H4SiO4 + log_k 28.810 + delta_h -263.946 #kJ/mol #15bla/vie + -analytic -2.5818719E+3 -3.4215988E-1 1.6562747E+5 9.1505763E+2 -9.5179085E+6 +Saponite(Na) +Na0.33Mg3Al0.33Si3.67O10(OH)2 + 7.320H+ + 2.680H2O = 0.330Al+3 + 3Mg+2 + 0.330Na+ + 3.670H4SiO4 + log_k 27.971 + delta_h -248.219 #kJ/mol #15bla/vie + -analytic -2.5647603E+3 -3.3846001E-1 1.6414122E+5 9.0921188E+2 -9.482682E+6 +Saponite(SapCa) +(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.055)O10(OH)2 + 7.724H+ + 2.276H2O = 0.397Al+3 + 0.038Ca+2 + 0.034Fe+3 + 0.021K+ + 2.949Mg+2 + 0.394Na+ + 3.569H4SiO4 + 0.021Fe+2 + log_k 31.473 + delta_h -277.172 #kJ/mol #13gai/bla + -analytic -2.5790231E+3 -3.508959E-1 1.6429225E+5 9.168404E+2 -9.2969386E+6 +Scolecite +CaAl2Si3O10:3H2O + 8H+ = 2Al+3 + 1Ca+2 + 3H4SiO4 + 1H2O + log_k 16.647 + delta_h -233.213 #kJ/mol #83joh/flo + -analytic -2.3692738E+3 -3.4026162E-1 1.4623007E+5 8.4431312E+2 -8.2035956E+6 +Smectite # (MX80) +Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2 + 7.048H+ + 2.952H2O = 1.860Al+3 + 0.009Ca+2 + 0.173Fe+3 + 0.024K+ + 0.214Mg+2 + 0.409Na+ + 3.738H4SiO4 + 0.035Fe+2 + log_k 5.278 + delta_h -175.308 #kJ/mol #12gai/bla + -analytic -2.4267042E+3 -3.3712249E-1 1.5038583E+5 8.6021197E+2 -8.9284687E+6 +Smectite(MX80:3.989H2O) +Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2:3.989H2O + 7.048H+ = 1.860Al+3 + 0.009Ca+2 + 0.173Fe+3 + 0.024K+ + 0.214Mg+2 + 0.409Na+ + 3.738H4SiO4 + 0.035Fe+2 + 1.037H2O + log_k 1.774 + delta_h -148.524 #kJ/mol #12gai/bla + -analytic -2.3838609E+3 -3.2232449E-1 1.4844358E+5 8.4261556E+2 -8.9910004E+6 +Smectite(MX80:5.189H2O) +Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2:5.189H2O + 7.048H+ = 1.860Al+3 + 0.009Ca+2 + 0.173Fe+3 + 0.024K+ + 0.214Mg+2 + 0.409Na+ + 3.738H4SiO4 + 0.035Fe+2 + 2.237H2O + log_k 1.435 + delta_h -140.430 #kJ/mol #12gai/bla + -analytic -2.3706061E+3 -3.2008903E-1 1.4737914E+5 8.3812012E+2 -8.9524821E+6 +Spodumene # from core10.dat + LiAlSi2O6 + 4 H+ + 2 H2O = Al+3 + Li+ + 2 H4SiO4 + log_k 6.9972 + -delta_H -89.1817 + -analytic -9.8111 2.1191e-3 9.6920e3 -3.0484 -7.8822e5 + -Vm 58.37 +Staurolite +Fe2Al9Si4O23(OH) + 31H+ = 9Al+3 + 2Fe+2 + 4H4SiO4 + 8H2O + log_k 216.340 + delta_h -1956.484 #kJ/mol #87woo/gar + -analytic -6.5297334E+3 -1.0061427E+0 4.5225123E+5 2.3281295E+3 -2.0588442E+7 +Stilbite +NaCa2(Al5Si13)O36:16H2O + 20H+ = 5Al+3 + 2Ca+2 + 1Na+ + 13H4SiO4 + log_k 23.044 + delta_h -403.823 #kJ/mol #01fri/neu + -analytic -7.4700792E+3 -1.0099722E+0 4.6170528E+5 2.6510812E+3 -2.7934606E+7 +Thomsonite # defined for elemental release +Na0.5CaAl2.5Si2.5O10:3H2O + 10H+ = 2.5 Al+3 + 0.5 Na+ + Ca+2 + 2.5 H4SiO4 + 3 H2O + +Tourmaline # defined for elemental release +NaFe1.5Mg1.5Al6B3Si6O27(OH)4 + 26 H2O + H+ = Na+ + 1.5 Fe+2 + 1.5 Mg+2 + 6 Al(OH)4- + 3 H3BO3 + 6 H4SiO4 + +Tremolite +(Ca2Mg5)Si8O22(OH)2 + 14H+ + 8H2O = 2Ca+2 + 5Mg+2 + 8H4SiO4 + log_k 67.281 + delta_h -502.247 #kJ/mol #95rob/hem + -analytic -5.0977019E+3 -6.8545317E-1 3.2680746E+5 1.8129659E+3 -1.8919407E+7 +# Uraninite +# UO2 + 4 H+ = U+4 + 2 H2O +# log_k -3.490 +# delta_h -18.630 kcal +Wollastonite +CaSiO3 + 2H+ + 1H2O = 1Ca+2 + 1H4SiO4 + log_k 14.047 + delta_h -85.986 #kJ/mol #78hel/del,92ajoh + -analytic -6.3184784E+2 -8.6944016E-2 4.1722732E+4 2.2563038E+2 -2.3494013E+6 +Zoisite +Ca2Al3Si3O12(OH) + 13H+ = 3Al+3 + 2Ca+2 + 3H4SiO4 + 1H2O + log_k 43.848 + delta_h -485.113 #kJ/mol #01sme/fra + -analytic -3.1722373E+3 -4.6912132E-1 2.0150433E+5 1.1315082E+3 -1.0643978E+7 + + +RATE_PARAMETERS_PK +# Acid Neutral Base +# log K E n(H+) log K E log K E n(OH-) +# ================================================================ +Quartz -30 0 0 -13.4 90.9 -30 0 0 # Table 4 +# +SiO2(a) -30 0 0 -12.31 76 -30 0 0 # Table 6 +Cristobalite -30 0 0 -12.31 65 -30 0 0 +# +Albite -10.16 65 0.317 -12.56 65 -15.6 66.5 -0.471 # Table 1 +Oligoclase -9.67 65 0.457 -11.84 69.8 -30 0 0 # Table 13 +Andesine -8.88 53.5 0.541 -11.47 57.4 -30 0 0 +Labradorite -7.87 42.1 0.626 -10.91 45.2 -30 0 0 +Bytownite -5.85 29.3 1.018 -9.82 31.5 -30 0 0 +Anorthite -3.5 16.6 1.411 -9.12 17.8 -30 0 0 +# +K-feldspar -10.06 51.7 0.5 -12.41 38 -21.2 94.1 -0.823 # Table 14 +# +Nepheline -2.73 62.9 1.13 -8.56 65.4 -10.76 37.8 -0.2 # Table 18 +Leucite -6 132.2 0.7 -9.2 75.5 -10.66 56.6 -0.2 +# +Forsterite -6.85 67.2 0.47 -10.64 79 -30 0 0 # Table 23 +Fayalite -4.8 94.4 0 -12.8 94.4 -30 0 0 +Almandine -5.2 94.4 1 -10.7 103.8 -13.71 37.8 -0.35 +Grossular -5.1 85 1 -10.7 103.8 -30 0 0 +Andradite -5.2 94.4 1 -10.7 103.8 -30 0 0 +Kyanite -10.17 -53.9 1.268 -17.44 53.9 -30 0 0 +Staurolite -6.9 18.9 1 -12.2 56.6 -14.9 47.2 -0.3 +Epidote -10.6 71.1 0.338 -11.99 70.7 -17.33 79.1 -0.556 +Zoisite -7.5 66.1 0.5 -11.2 66.1 -30 0 0 +# +Cordierite -3.8 113.3 1 -11.2 28.3 -30 0 0 # Table 25 +Tourmaline -6.5 75.5 1 -11.2 85 -30 0 0 +# +augite -6.82 78 0.7 -11.97 78 -30 0 0 # Table 26 +bronzite -8.3 47.2 0.65 -11.7 66.1 -30 0 0 +diopside -6.36 96.1 0.71 -11.11 40.6 -30 0 0 +enstatite -9.02 80 0.6 -12.72 80 -30 0 0 +jadeite -6 132.2 0.7 -9.5 94.4 -30 0 0 +spodumene -4.6 94.4 0.7 -9.3 66.1 -30 0 0 +wollastonite -5.37 54.7 0.4 -8.88 54.7 -30 0 0 +# +anthophyllite -11.94 51 0.44 -14.24 51 -30 0 0 # Table 27 +glaucophane -5.6 85 0.7 -10.1 94.4 -30 0 0 +hornblende -7 75.5 0.6 -10.3 94.4 -30 0 0 +riebeckite -7.7 56.6 0.7 -12.2 47.2 -30 0 0 +tremolite -8.4 18.9 0.7 -10.6 94.4 -30 0 0 +# +biotite -9.84 22 0.525 -12.55 22 -30 0 0 # Table 28 +glauconite -4.8 85 0.7 -9.1 85 -30 0 0 +muscovite -11.85 22 0.37 -13.55 22 -14.55 22 -0.22 +muscovite -30 0 0 -13 22 -30 0 0 +paragonite -30 0 0 -13 22 -30 0 0 +phlogopite -30 0 0 -12.4 29 -30 0 0 +pyrophyllite -30 0 0 -12.4 29 -30 0 0 +# +kaolinite -11.31 65.9 0.777 -13.18 22.2 -17.05 17.9 -0.472 # Table 29 +montmorillonite -12.71 48 0.22 -14.41 48 -14.41 48 -0.13 # Montmorillonite, K0.318(Si3.975Al0.025)(Al1.509Fe0.205Mg0.283)(OH)2. +smectite -10.98 23.6 0.34 -12.78 35 -16.52 58.9 -0.4 # Smectite, K0.04Ca0.5(Al2.8Fe0.53Mg0.7)(Si7.65Al0.35)O20(OH)4. +# +lizardite -5.7 75.5 0.8 -12.4 56.6 -30 0 0 # Table 30 +chrysotile -30 0 0 -12 73.5 -13.58 73.5 -0.23 +chlorite(14A) -11.11 88 0.5 -12.52 88 -30 0 0 +talc -30 0 0 -12 42 -30 0 0 +prehnite -10.66 80.5 0.256 -13.16 93.4 -14.86 93.4 -0.2 +# +goethite -30 0 0 -7.94 86.5 -30 0 0 # Table 31 +hematite -9.39 66.2 1 -14.6 66.2 -30 0 0 +magnetite -8.59 18.6 0.279 -10.78 18.6 -30 0 0 +ilmenite -8.35 37.9 0.421 -11.16 37.9 -30 0 0 +uraninite -30 0 0 -7.98 32 -30 0 0 +# +brucite -4.73 59 0.5 -8.24 42 -30 0 0 # Table 32 +gibbsite -7.65 47.5 0.992 -11.5 61.2 -16.65 80.1 -0.784 +diaspore -30 0 0 -13.33 47.5 -23.6 47.5 -1.503 +# +anglesite -5.58 31.3 0.298 -6.5 31.3 -30 0 0 # Table 34 +anhydrite -30 0 0 -3.19 14.3 -30 0 0 +gypsum -30 0 0 -2.79 0 -30 0 0 +barite -6.9 30.8 0.22 -7.9 30.8 -30 0 0 +celestite -5.66 23.8 0.109 -30 0 -30 0 0 +# +hydroxyapatite -4.29 250 0.171 -6 250 -30 0 0 # Table 36 +fluorapatite -3.73 250 0.613 -8 250 -30 0 0 +# +halite -30 0 0 -0.21 7.4 -30 0 0 # Table 37 +fluorite -7.14 73 1 -13.79 73 -30 0 0 +# +# Acid Neutral P_CO2 +# log K E n(H+) log K E log K E n(P_CO2) Table +# ================================================================================ +calcite -0.3 14.4 1 -5.81 23.5 -3.48 35.4 1 33 # specify Table number for P_CO2^n(P_CO2) +dawsonite -30 0 0 -7 62.8 -30 0 0 33 +dolomite(d) -3.19 36.1 0.5 -7.53 52.2 -5.11 34.8 0.5 33 +dolomite -3.76 56.7 0.5 -8.6 95.3 -5.37 45.7 0.5 33 +magnesite -6.38 14.4 1 -9.34 23.5 -5.22 62.8 1 33 +# +# Acid and Fe+3 Neutral and O2 Base +# log K E n(H+) n(Fe+3) log K E n(O2) log K E n(OH-) Table +# ========================================================================================= +pyrite -7.52 56.9 -0.5 0.5 -4.55 56.9 0.5 -30 0 0 35 # specify Table number for Fe+3 and O2 +pyrrhotite(Mc) -8.04 50.8 -0.597 0.355 -30 0 0 -30 0 0 35 +pyrrhotite(Hx) -6.79 63 -0.09 0.356 -30 0 0 -30 0 0 35 +As2S3(a) -30 0 0 0 -9.83 8.7 0.18 -17.39 8.7 -1.208 35 + +RATE_PARAMETERS_SVD +# Table 4: E's Table 3: H+-reaction H2O-reaction CO2-reaction Organic_acids OH--reaction Table 5 +# H+ H2O CO2 Organic acids OH- pkH nH yAl CAl xBC CBC pkH2O yAl CAl xBC CBC zSi CSi pkCO2 nCO2 pkOrg nOrg COrg pkOH- wOH- yAl CAl xBC CBC zSi CSi # Num Mineral Formula +# ================================================================================================================================================================================================================================================================================================= +Albite 3350 2500 1680 1200 3100 14.6 0.5 0.4 0.4 0.4 0.5 16.8 0.15 4 0.15 200 3 900 16.05 0.6 14.7 0.5 5 15.4 0.3 0.1 12 0.5 5 3 900 # 1.6 Albite NaAlSi3O8 +Quartz 3890 0 2200 2000 3320 18.4 0.3 0.3 5 0 500 17.8 0 5 0 5000 4 900 18 0.5 16.3 0.5 5 14.1 0.3 0.4 200 0 5000 1 900 # 8.3 Quartz SiO2 + + +RATE_PARAMETERS_HERMANSKA +# Acid mechanism Neutral mechanism Basic mechanism +# logk25 Aa Eaa n(H+) logk25 Ab Eab logk25 Ac Eac n(OH) # Formula +# ================================================================================================================================ +# Amphiboles +Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48 0 0 0 0 +Ferroactinolite -11.3 3.00E-03 50 0.2 -13.1 2.00E-05 48 0 0 0 0 +Riebeckite -11.3 3.00E-03 50 0.2 -13.1 2.00E-05 48 0 0 0 0 +Tremolite -11.3 3.00E-03 50 0.2 -13.1 2.00E-05 48 0 0 0 0 +Glaucophane -6.1 2.20E+02 50 0.7 0 0 0 -12.8 1.00E-04 48 -0.1 # Na0.14K0.09Ca2Fe1.78Mg2Al2Si7O22(OH)2 +Hornblende -10.7 5.00E-03 50 0.2 0 0 0 -13.4 2.10E-05 48 -0.1 # Ca2Mg4Al0.75Fe0.25(Si7AlO22)(OH)2 +# Feldspars +Albite -10.32 0.7 58 0.3 -11.19 0.21 60 -13.58 1.50E-05 50 -0.3 +Andesine -7.99 147 58 0.7 -11.23 0.19 60 -13.58 1.50E-05 50 -0.3 +Anorthite -5.17 9.80E+04 58 1.2 -11.34 0.15 60 -13.58 1.50E-05 50 -0.3 +Bytownite -5.88 1.90E+04 58 1.1 -11.28 0.17 60 -13.58 1.50E-05 50 -0.3 +K-feldspar -10.36 5.00E-02 51.7 0.5 -12.48 1.10E-02 60 -20.78 1.20E-10 62 -0.8 # or Microcline +Labradorite -6.39 5.90E+03 58 1 -11.28 0.17 60 -13.58 1.50E-05 50 -0.3 +Oligoclase -9.33 6.8 58 0.4 -11.21 0.2 60 -13.58 1.50E-05 50 -0.3 +# Glass +Rhyolite -9.1 1.60E-03 36 0.5 0 0 0 -16.27 7.00E-08 52 -0.6 +# Mica # Also valid for +Annite -9.42 5.90E-07 18.2 0.5 -12.2 5.00E-09 22 -13.9 4.00E-10 25.5 -0.2 # Biotite, Phlogopite +Muscovite -11.1 1.26E-04 41.3 0.4 -12.1 6.31E-06 39 -14.5 3.16E-05 57 -0.2 +# Olivines +Fayalite -6.26 1.20E+06 70.4 0.4 0 0 0 -7.39 1.91E+03 60.9 0.2 +Forsterite -7.16 1.48E+05 70.4 0.4 0 0 0 -8.33 2.20E+02 60.9 0.2 +Larnite -3.61 5.25E+08 70.4 0.4 0 0 0 -4.75 8.25E+05 60.9 0.2 +# Pyroxenes +Augite -8.2 1.52E+06 81.8 0.7 -12.8 350 83 0 0 0 0 +Bronzite -9.8 9.50E-04 38.5 0.6 -11.7 7.60E-01 66.1 0 0 0 0 +Diopside -9.8 8.55E-05 32.7 0.3 -11.01 4.30E-05 43.9 0 0 0 0 +Enstatite -8.3 0.574 46.1 0.5 -11.9 6.30E+03 89.5 0 0 0 0 +# SiO2 polymorphs +Quartz -11.4 4.03E-04 45.6 0.3 0 0 0 -15 0.105 80 -0.4 # Cristobalite +SiO2(a) -10.6 4.56E-04 41.6 0.3 0 0 0 -14.2 3.53E-02 73 -0.4 + +# 2023, Table 1 Also valid for +Almandine -5.21 2.00E+05 60 1 -11.2 2.31E-04 43.2 -14.6 6.00E-08 42.3 -0.4 # Grossular +Analcime -3.3 5.00E+07 63 1 -11.3 1.00E-01 58.5 -14.3 7.50E-05 58 -0.4 # Nepheline +Andalusite -10.57 3.90E-01 60 0.15 -12.61 8.00E-03 43.2 -22.82 8.80E-15 42.3 -1.2 +Andradite -5.1 2.60E+05 60 1 -11.1 3.20E-04 43.2 0 0 0 0 +Antigorite -10.3 2.80E-06 27 0.25 -12.4 2.00E-08 27 0 0 0 0 # Chrysotile, Lizardite +Chabazite -6.56 2.21E-01 33.7 0.82 -11.55 1.56E-04 44.2 -12.05 4.94E-05 44.2 -0.2 # Laumontite, Leonhardite +Clinochlore -9.08 1.50E-04 30 0.74 -13 4.70E-11 15 -14.3 2.00E-12 15 -0.2 # Chamosite, Daphnite +Clinoptilolite -7.51 2.48E-02 33.7 0.82 -12.6 1.39E-05 44.2 -13.2 3.50E-06 44.2 -0.2 # Heulandite, Mordenite, Stilbite +Epidote -10.47 1.09 60 0.3 -11.9 5.13E-05 43.2 -16.3 1.40E-09 42.3 -0.4 # Zoisite +Glauconite -11.68 9.55E-07 32.3 0.37 -13.53 1.10E-07 37.5 0 0 0 0 +Illite -11.9 7.30E-04 50 0.55 -14.68 3.84E-03 70 -20.19 6.00E-08 74 -0.6 +Jadeite -6.68 25 46.1 0.5 -10.26 2.70E+05 89.5 0 0 0 0 +Kaolinite -12.3 2.85 73 0.45 -14.1 4.15E-03 67 -21.3 2.40E-11 61 -0.76 +Kyanite -11.1 1.15E-01 60 0.15 -13.5 1.00E-03 43.2 -21.6 1.50E-13 50 -1 +Mesolite -5.61 1.97E+00 33.7 0.82 -10.7 1.11E-03 44.2 -11 5.54E-04 44.2 -0.2 # Natrolite, Scolecite, Thomsonite +Montmorillonite -11.7 1.66E-03 50.8 0.55 -14.3 9.00E-10 30 -17.2 1.50E-09 48 -0.3 # Saponite, Smectite +Paragonite -11.9 7.30E-04 50 0.55 -14.68 3.84E-03 70 -20.19 6.00E-08 74 -0.6 +Prehnite -10.4 1.30E+03 77 0.35 -14 1 80 -12.8 15 80 -0.075 +Pyrophyllite -8.6 1.60E+04 73 0.7 -12.6 1.50E-01 67 -18.4 2.00E-08 61 -0.7 +Sepiolite -11 5.89E-03 50.2 0.25 -13.2 8.00E-07 40.7 0 0 0 0 # Palygorskite +Spodumene -5.38 4.90E+02 46.1 0.5 -8.95 5.40E+06 89.5 0 0 0 0 +Talc -11.1 4.42E-03 50.2 0.36 -12.9 1.56E-06 40.7 0 0 0 0 +Wollastonite -6.97 700 56 0.4 0 0 0 -7.81 200 52 0.15 +# +# Example RATES definitions for Albite +# +RATES +Albite_PK # Palandri and Kharaka, 2004 +5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent +10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END +20 rate = RATE_PK("Albite") +30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 +40 SAVE area * rate * affinity * TIME +-end + +Albite_Svd # Sverdrup, 2019 +5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent +10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END +20 rate = RATE_SVD("Albite") +30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 +40 SAVE area * rate * affinity * TIME +-end + +Albite_Hermanska # +5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent +10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END +20 rate = RATE_HERMANSKA("Albite") +30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 +40 SAVE area * rate * affinity * TIME +-end +# +# Example RATES definitions for Quartz +# +RATES +Quartz_PK # Palandri and Kharaka, 2004 +5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent +10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END +20 rate = RATE_PK("Quartz") +30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 +40 SAVE area * rate * affinity * TIME +-end + +Quartz_Svd # Sverdrup, 2019 +5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent +10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END +20 rate = RATE_SVD("Quartz") +30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 +40 SAVE area * rate * affinity * TIME +-end + +Quartz_Hermanska # +5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent +10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END +20 rate = RATE_HERMANSKA("Quartz") +30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 +40 SAVE area * rate * affinity * TIME +-end + +Quartz_Rimstidt_Barnes +#1 rem Specific rate k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol, Rimstidt and Barnes, 1980, GCA 44, 1683 +5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent +10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END +20 rate = 10^-(13.7 + 4700 * (1 / 298 - 1 / TK)) * (1 + 1500*tot("Na")) # salt correction, Dove and Rimstidt, MSA Rev. 29, 259 +30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 +40 SAVE area * rate * affinity * TIME +-end + +END +# ============================================================================================= +#(a) means amorphous. (d) means disordered, or less crystalline. +#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt), +#precipitated, indicates an initial precipitate that is less crystalline. +#Zn(OH)2(e) indicates a specific crystal form, epsilon. +# ============================================================================================= +# For the reaction aA + bB = cC + dD, +# with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B), +# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT). +# Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin. +# Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS. +# Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are +# hard-coded in calc_PR(): +# kij CH4 CO2 H2S N2 +# H2O 0.49 0.19 0.19 0.49 +# ============================================================================================= +# The molar volumes of solids are entered with +# -Vm vm cm3/mol +# vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted. +# Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from +# Deer, Howie and Zussman, The rock-forming minerals, Longman. +# -------------------- +# Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich- +# type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with +# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4 +# The volume (cm3/mol) is +# Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb) + a3 / (T - 228) + +# a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn) +# + z^2 / 2 * Av * f(I^0.5) +# + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4 +# Volumina at I = 0 are obtained using supcrt92 formulas (Johnson et al., 1992, CG 18, 899). +# 41.84 transforms cal/bar/mol into cm3/mol. +# pb is pressure in bar. +# W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation, +# W is fitted on measured solution densities. +# z is charge of the solute species. +# Av is the Debye-Hckel limiting slope (DH_AV in PHREEQC basic). +# a0 is the ion-size parameter in the extended Debye-Hckel equation: +# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), +# a0 = -gamma x for cations, = 0 for anions. +# For details, consult ref. 1. +# ============================================================================================= +# The viscosity is calculated with a (modified) Jones-Dole equation: +# viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i) +# Parameters are for calculating the B and D terms: +# -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0 +# # b0 b1 b2 d1 d2 d3 tan +# z_i is absolute charge number, m_i is molality of i +# B_i = b0 + b1 exp(-b2 * tc) +# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions +# D_i = d1 + exp(-d2 tc) +# n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 m_i)d^3 / (2 + fI), fI is an ionic strength term. +# For details, consult ref. 4. +# +# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 4967. +# ref. 2: Procedures from ref. 1 using data compiled by Lalibert, 2009, J. Chem. Eng. Data 54, 1725. +# ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113. +# ref. 4: Appelo and Parkhurst in prep., for details see subroutine viscosity in transport.cpp +# +# ============================================================================================= +# It remains the responsibility of the user to check the calculated results, for example with +# measured solubilities as a function of (P, T). diff --git a/pitzer.dat b/pitzer.dat index 56a4c755..fa4ef2e8 100644 --- a/pitzer.dat +++ b/pitzer.dat @@ -946,29 +946,28 @@ SURFACE_SPECIES Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22 Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69 -END -MEAN GAM -CaCl2 -CaSO4 -CaCO3 -Ca(OH)2 -MgCl2 -MgSO4 -MgCO3 -Mg(OH)2 -NaCl -Na2SO4 -NaHCO3 -Na2CO3 -NaOH -KCl -K2SO4 -KHCO3 -K2CO3 -KOH -HCl -H2SO4 -HBr +MEAN_GAMMAS +CaCl2 Ca+2 1 Cl- 2 +CaSO4 Ca+2 1 SO4-2 1 +CaCO3 Ca+2 1 CO3-2 1 +Ca(OH)2 Ca+2 1 OH- 2 +MgCl2 Mg+2 1 Cl- 2 +MgSO4 Mg+2 1 SO4-2 1 +MgCO3 Mg+2 1 CO3-2 1 +Mg(OH)2 Mg+2 1 OH- 2 +NaCl Na+ 1 Cl- 1 +Na2SO4 Na+ 2 SO4-2 1 +NaHCO3 Na+ 1 HCO3- 1 +Na2CO3 Na+ 2 CO3-2 1 +NaOH Na+ 1 OH- 1 +KCl K+ 1 Cl- 1 +K2SO4 K+ 2 SO4-2 1 +HCO3 K+ 1 HCO3- 1 +K2CO3 K+ 2 CO3-2 1 +KOH K+ 1 OH- 1 +HCl H+ 1 Cl- 1 +H2SO4 H+ 2 SO4-2 1 +HBr H+ 1 Br- 1 END From 0d58080e75184dc9c9020204ae6a2c300d0c7f02 Mon Sep 17 00:00:00 2001 From: "Charlton, Scott R" Date: Tue, 7 May 2024 13:18:27 -0600 Subject: [PATCH 25/57] fixed case of Kinec.v2.dat --- CMakeLists.txt | 2 +- Makefile.am | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index f9556b98..680d81f1 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -5,7 +5,7 @@ set(phreeqc_DATABASE frezchem.dat iso.dat llnl.dat - kinec.v2.dat + Kinec.v2.dat minteq.dat minteq.v4.dat phreeqc.dat diff --git a/Makefile.am b/Makefile.am index 571bde55..b16ff718 100644 --- a/Makefile.am +++ b/Makefile.am @@ -12,7 +12,7 @@ DATABASE=\ core10.dat\ frezchem.dat\ iso.dat\ - kinec.v2.dat\ + Kinec.v2.dat\ llnl.dat\ minteq.dat\ minteq.v4.dat\ From 017185a7b26a90c83deb7ed402f570c5d0f51f70 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Thu, 9 May 2024 12:35:17 -0600 Subject: [PATCH 26/57] Tony updates to phreeqc_rates.dat. Added albite_rates. Copy/paste error in read.cpp --- phreeqc_rates.dat | 355 ++++++++++++++++++++++++++++++++++++++++++++-- 1 file changed, 344 insertions(+), 11 deletions(-) diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat index 97fb40f1..787c3083 100644 --- a/phreeqc_rates.dat +++ b/phreeqc_rates.dat @@ -1,4 +1,4 @@ -# PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on: +# PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Augmented with kinetic rates for minerals from compilations. Based on: # diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. # Details are given at the end of this file. @@ -1897,24 +1897,27 @@ Pyrolusite # # Additional definition of PHASES, RATE parameters, and RATES examples # -# RATE_PARAMETERS_PK has parameters from Palandri and Kharaka (2004). +# RATE_PARAMETERS_PK has parameters from Palandri and Kharaka (2004). A compilation of rate parameters of water-mineral interaction kinetics for application to geochemical modeling. USGS Open-File Report 2004-1068. # -# RATE_PARAMETERS_SVD has two examples from Sverdrup, Oelkers, Lampa, -# Belyazid, Kurz, and Akselsson (2019). +# RATE_PARAMETERS_SVD has two examples from Sverdrup, Oelkers, Lampa, Belyazid, Kurz, and Akselsson (2019). Reviews and Syntheses: weathering of silicate minerals in soils and watersheds: parameterization of the weathering kinetics module in the PROFILE and ForSAFE models. Biogeosciences Discuss. 1-58. # -# RATE_PARAMETERS_HERMANSKA has parameters from Hermanska, Voigt, Marieni, -# Declercq, and Oelkers (2023). +# RATE_PARAMETERS_HERMANSKA has parameters from Hermanska, Voigt, Marieni, Declercq, and Oelkers (2022, 2023). A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology, 597, p.120807, Part II: Secondary silicate minerals. Chemical Geology, p.121632. + # -# Example RATES definitions include +# Example RATES definitions and input files with KINETICS show the application in # Albite_PK # Palandri and Kharaka # Albite_Svd # Sverdrup -# Albite_Hermanska # +# Albite_Hermanska +# Calcite_PK # Palandri and Kharaka +# Calcite # Plummer, Wigley, Parkhurst 1978, AJS 278, 179-216. # Quartz_PK # Palandri and Kharaka # Quartz_Svd # Sverdrup # Quartz_Hermanska # # Quartz_Rimstidt_Barnes +# Montmorillonite # Na, K, Mg, Ca exchange, Hermanska rate for the TOT layer # PHASES # defined for formulas and affinities of kinetic (mostly) dissolving minerals +# Unless noted otherwise, data from ThermoddemV1.10_15Dec2020.dat. Actinolite # Hornblende, Ferroactinolite Ca2(Mg2.25Fe2.5Al0.25)(Si7.75Al0.25)O22(OH)2 + 15H+ + 7H2O = 0.500Al+3 + 2Ca+2 + 2.500Fe+2 + 2.250Mg+2 + 7.750H4SiO4 log_k 7.128 @@ -2610,9 +2613,18 @@ Albite_Hermanska # 40 SAVE area * rate * affinity * TIME -end # +# Example RATES definition for Calcite +# +Calcite_PK # Palandri and Kharaka, 2004 +5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent +10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("calcite") : if affinity < parm(1) then SAVE 0 : END +20 rate = RATE_PK("calcite") +30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 +40 SAVE area * rate * affinity * TIME +-end +# # Example RATES definitions for Quartz # -RATES Quartz_PK # Palandri and Kharaka, 2004 5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END @@ -2645,8 +2657,329 @@ Quartz_Rimstidt_Barnes 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 40 SAVE area * rate * affinity * TIME -end - +# +# Example RATES definition for Montmorillonite, a solid solution with exchangeable cations reacting fast; their ratios are related to the changing solution composition and their amounts are connected to the kinetic reacting TOT layer. +# +# The affinity is related to a solid soution member, given by the fraction of the exchangeable cation (here Na+). The exchange species are defined in the (example) input file, below. +# +Montmorillonite +5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent +7 f_Na = (mol("Na0.34X_montm_mg") / tot("X_montm_mg")) +# 7 f_Na = (mol("NaX") / tot("X")) # when running with the default X exchange +10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Montmorillonite(MgNa)") / f_Na +20 rate = RATE_HERMANSKA("Montmorillonite") / f_Na +30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 +40 SAVE area * rate * affinity * TIME +-end END + +# Example input files for KINETICS calculations +# +# compare Albite kinetics using rates from the compilations +# ========================================================= + +# KINETICS 1 +# Albite_PK +# -formula NaAlSi3O8; -parms 0 1 1 0.67 +# -m0 1; -time 1 # default +# END + +# SOLUTION 1 +# PHASES + # Fix_pH; H+ = H+ + # LiBr; LiBr = Li+ + Br-; -log_k -20 # (very) unsoluble phase with base cation and acid anion, permits to use HBr or LiOH as reactant +# SELECTED_OUTPUT 1 + # -file kinetic_rates_pH.inc + # -reset false +# USER_PUNCH 1 # write out the pH's to equilibrate... + # 10 FOR i = 0 to 14 STEP 0.5 + # 20 punch EOL$ + 'USE solution 1' + # 30 punch EOL$ + 'EQUILIBRIUM_PHASES 1' + # 40 punch EOL$ + ' LiBr' + # 50 punch EOL$ + ' Fix_pH ' + TRIM(STR$(-i)) + ' LiOH 10' # ...or HBr as reactant + # 60 punch EOL$ + 'USE kinetics 1' + # 70 punch EOL$ + 'END' + # 80 NEXT i +# END + +# PRINT; -reset false +# SELECTED_OUTPUT 1; -active false +# USER_GRAPH 1; -headings pH Palandri +# -axis_titles pH "log10(initial rate / (mol / m2 / s))" +# -axis_scale x_axis 0 14 +# 10 graph_x -la("H+") +# 20 graph_sy log10(tot("Al")) +# INCLUDE$ kinetic_rates_pH.inc +# END + +# KINETICS 1 +# Albite_Svd +# -formula NaAlSi3O8; -parms 0 1 20 0.67 # roughness = 20 +# USER_GRAPH 1; -headings pH Sverdup*20 +# INCLUDE$ kinetic_rates_pH.inc +# END + +# KINETICS 1 +# Albite +# -formula NaAlSi3O8; -parms 1 20 # roughness = 20 +# USER_GRAPH 1; -headings pH Sverdup`95*20 +# INCLUDE$ kinetic_rates_pH.inc +# END + +# KINETICS 1 +# Albite_Hermanska +# -formula NaAlSi3O8; -parms 0 1 1 0.67 +# USER_GRAPH 1; -headings pH Hermanska +# INCLUDE$ kinetic_rates_pH.inc +# END + +# USE solution 1 +# REACTION_TEMPERATURE 1; 25 25 in 21 +# USER_GRAPH 1; -headings Albite_data +# 10 data 1.1, 2.05, 2.45, 2.9, 3, 3.5, 4.1, 5.1, 5.35, 5.47, 5.63, 5.63, 5.73, 7.73, 9.95, 9.95, 9.95, 10.6, 11.2, 11.55, 12.3 +# 20 data -10.25, -10.55, -10.82, -11.25, -11.1, -11.4, -11.47, -11.82, -11.75, -11.65, -11.83, -11.92, -11.92, -11.83, -10.97, -11.05, -11.13, -10.95, -10.55, -10.6, -10.38 # Chou, L., Wollast, R., 1985. Steady-state kinetics and dissolution mechanisms of albite. Am. J. Sci. 285, 963993. +# 30 restore 10 : dim ph(21) : for i = 1 to step_no : read ph(i) : next i +# 40 restore 20 : dim lk(21) : for i = 1 to step_no : read lk(i) : next i +# 50 i = step_no : plot_xy ph(i), lk(i), line_width = 0, color = Black, y_axis = 2, symbol_size = 10, symbol = Circle +# END + +# compare rates for calcite dissolution +# ===================================== + +# USER_GRAPH 1; -active false + +# SOLUTION 1 +# pH 7 charge; C(4) 1 CO2(g) -2.5 +# KINETICS 1 +# calcite_PK +# -formula CaCO3; -parms 0 1e-2 1 0.67 +# -time 0.1 10*1 hour +# INCREMENTAL_REACTIONS true +# USER_GRAPH 2; -headings h Palandri_SI(CO2_g).=.-2.5 +# -axis_titles "time / hours" "Calcite dissolved / (mmol/kgw)" +# 10 graph_x total_time / 3600 : graph_sy tot("Ca") * 1e3 +# END + +# USE solution 1 +# KINETICS 1 +# Calcite +# -parms 1e2 0.67 # cm^2/mol calcite, exp factor +# -time 0.1 10*1 hour +# USER_GRAPH 2; -headings h Plummer.Wigley.Parkhurst +# END + +# SOLUTION 1 +# pH 7 charge; C(4) 1 CO2(g) -1.5 +# KINETICS 1 +# calcite_PK +# -formula CaCO3 +# -parms 0 1e-2 1 0.67 +# -time 0.1 10*1 hour +# USER_GRAPH 2; -headings h Palandri_SI(CO2_g).=.-1.5 +# END + +# USE solution 1 +# KINETICS 1 +# Calcite +# -parms 1e2 0.67 +# -time 0.1 10*1 hour +# USER_GRAPH 2; -headings h Plummer.Wigley.Parkhurst +# END + +# compare rates for quartz dissolution +# ===================================== + +# USER_GRAPH 2; -active false +# SOLUTION 1 +# pH 7 charge +# KINETICS 1 +# Quartz_PK +# -formula SiO2 +# -parms 0 6 1 0.67 +# -time 0.1 10*1 year +# INCREMENTAL_REACTIONS true +# USER_GRAPH 3; -headings h Palandri +# -axis_titles "time / years" "Quartz dissolved / (mmol/kgw)" +# 10 graph_x total_time / 3.15e7 : graph_sy tot("Si") * 1e3 +# END + +# USE solution 1 +# KINETICS 1 +# Quartz_Hermanska +# -formula SiO2 +# -parms 0 6 1 0.67 +# -time 0.1 10*1 year +# USER_GRAPH 3 +# -headings H Hermanska +# END + +# USE solution 1 +# KINETICS 1 +# Quartz_Svd +# -formula SiO2 +# -parms 0 6 1 0.67 +# -time 0.1 10*1 year +# USER_GRAPH 3 +# -headings H Sverdup +# END + +# USE solution 1 +# KINETICS 1 +# Quartz_Rimstidt_Barnes +# -formula SiO2 +# -parms 0 6 1 0.67 +# -time 0.1 10*1 year +# USER_GRAPH 3 +# -headings H Rimstidt.et.al +# END + +# SOLUTION 1 +# pH 7 charge; Na 30; Cl 30 +# KINETICS 1 +# Quartz_Svd +# -formula SiO2 +# -parms 0 6 1 0.67 +# -time 0.1 10*1 year +# USER_GRAPH 3 +# -headings H Sverdup_NaCl +# END + +# USE solution 1 +# KINETICS 1 +# Quartz_Rimstidt_Barnes +# -formula SiO2 +# -parms 0 6 1 0.67 +# -time 0.1 10*1 year +# USER_GRAPH 3 +# -headings H Rimstidt.et.al._NaCl +# END + +# Example input file for calculating montmorillonite dissolution +# ============================================================== + +# USER_GRAPH 3; -active false + +# EXCHANGE_MASTER_SPECIES +# X_montm_mg X_montm_mg-0.34 +# EXCHANGE_SPECIES +# # The Gapon formulation is easiest... + # X_montm_mg-0.34 = X_montm_mg-0.34 +# 0.34 Na+ + X_montm_mg-0.34 = Na0.34X_montm_mg; log_k -3.411 # 0 # +# 0.34 K+ + X_montm_mg-0.34 = K0.34X_montm_mg; log_k -2.830 # 0.581 # +# 0.17 Mg+2 + X_montm_mg-0.34 = Mg0.17X_montm_mg; log_k -3.708 # -0.297 # +# 0.17 Ca+2 + X_montm_mg-0.34 = Ca0.17X_montm_mg; log_k -4.222 # -0.811 # + +# # # The divalent cations have rather low log_k, cf. A&P, p.254, log_k Ca0.5X ~ log_k KX +# # # uncomment the following lines to see the effect... +# # 0.17 Mg+2 + X_montm_mg-0.34 = Mg0.17X_montm_mg; log_k -2.73 +# # 0.17 Ca+2 + X_montm_mg-0.34 = Ca0.17X_montm_mg; log_k -2.83 +# # # also adapt the log_k`s of the solids... +# # PHASES +# # Montmorillonite(MgMg) +# # Mg0.17Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.510Mg+2 + 4H4SiO4 + # # log_k 2.73 +# # Montmorillonite(MgCa) +# # Ca0.17Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.170Ca+2 + 0.340Mg+2 + 4H4SiO4 + # # log_k 2.83 + +# # # The divalent cations can be defined with the Gaines-Thomas convention... +# # EXCHANGE_SPECIES +# # # undefine the previous set... +# # 0.17 Mg+2 + X_montm_mg-0.34 = Mg0.17X_montm_mg; log_k -3.708e10 +# # 0.17 Ca+2 + X_montm_mg-0.34 = Ca0.17X_montm_mg; log_k -4.222e10 +# # # write the Gaines-Thomas formulas... +# # 0.34 Mg+2 + 2 X_montm_mg-0.34 = Mg0.34X_montm_mg2 ; log_k -7.416 # -0.297 # +# # 0.34 Ca+2 + 2 X_montm_mg-0.34 = Ca0.34X_montm_mg2 ; log_k -8.444 # -0.811 # + +# # # The default exchanger X can be used, uncomment the follwing lines +# # # redefine f_Na in the rate... +# # RATES +# # Montmorillonite +# # 5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent +# # 7 f_Na = (mol("NaX") / tot("X")) # when running with the default X exchange +# # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Montmorillonite(MgNa)") / f_Na +# # 20 rate = RATE_HERMANSKA("Montmorillonite") / f_Na +# # 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 +# # 40 SAVE area * rate * affinity * TIME +# # -end +# # # adapt log_k`s of the solids with default exchanger X: +# # PHASES +# # Montmorillonite(MgK) +# # K0.34Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.340K+ + 0.340Mg+2 + 4H4SiO4 + # # log_k 2.6 # 3.41 - 0.7 * 0.34 = 3.17 expected, but is fraction-dependent, A&P, problems p. 305 +# # Montmorillonite(MgMg) +# # Mg0.34(Mg0.34Al1.66Si4O10(OH)2)2 + 12 H+ + 8 H2O = 3.32 Al+3 + 1.02 Mg+2 + 8 H4SiO4 + # # log_k 6.27 # 3.41 * 2 - 0.6 * 0.34 = 6.62 +# # Montmorillonite(MgCa) +# # Ca0.34(Mg0.34Al1.66Si4O10(OH)2)2 + 12 H+ + 8 H2O = 3.32 Al+3 + 0.68 Mg+2 + 8 H4SiO4 + 0.34 Ca+2 + # # log_k 6.2 # 3.41 * 2 - 0.8 * 0.34 = 6.55 +# # # in EXCHANGE 1, comment X_montm_mg, uncomment X... +# END + +# SOLUTION 1 +# pH 7 charge; +# Na 1e-5 +# K 1e-5 +# Mg 1e-5 +# Ca 1e-5 +# END + +# # Give the solution composition for calculating the ininitial exchanger +# SOLUTION 99 +# pH 7 charge +# EQUILIBRIUM_PHASES 1 +# # solid solution of the end-members, SI = log10(fraction = 0.25) +# Montmorillonite(MgNa) -0.602 1e-2 +# Montmorillonite(MgCa) -0.602 1e-2 +# Montmorillonite(MgK) -0.602 1e-2 +# Montmorillonite(MgMg) -0.602 1e-2 +# Kaolinite 0 0 +# SAVE solution 99 +# END + +# # # with Gapon only, initial exchanger can be defined explicitly +# EXCHANGE 1 +# Na0.34X_montm_mg 1e-2 +# Ca0.17X_montm_mg 1e-2 +# K0.34X_montm_mg 1e-2 +# Mg0.17X_montm_mg 1e-2 +# END + +# USE solution 1 +# EQUILIBRIUM_PHASES 1 +# Kaolinite 0 0 +# # USE EXCHANGE 1 # with Gapon only, uncomment in KINETICS: # X_montm_mg -1 +# EXCHANGE 1 +# X_montm_mg Montmorillonite kin 1; -equil 99 # comment in KINETICS: # X_montm_mg -1 +# # X Montmorillonite kin 0.34; -equil 99 # default exchanger X, comment in KINETICS: # X_montm_mg -1 +# KINETICS 1 +# Montmorillonite +# -formula Mg0.34Al1.66Si4O10(OH)2 1 # X_montm_mg -1 +# -m 4e-2 +# -parms 0 2.5e5 1 0.67 +# -step 30 100 1e3 1e4 2e4 2e4 3e4 3e4 3e4 3e4 1e5 1e5 1e5 3e5 6e5 1e6 3e6 +# -cvode true +# INCREMENTAL_REACTIONS true +# USER_GRAPH 4 + # -headings time Na K Mg Ca + # -axis_titles "Time / days" "Molality" "Montmorillonite dissolved / (mmol/kgw)" + # -axis_scale x_axis auto auto auto auto log + # -axis_scale y_axis auto auto auto auto log +# 1 t = TOTAL_TIME / (3600 * 24) : put(t, 1) +# 10 GRAPH_X t +# 12 mg = tot("Mg") : if mg < 1e-24 then mg = 1e-24 +# 14 ca = tot("Ca") : if ca < 1e-24 then ca = 1e-24 +# 20 GRAPH_Y TOT("Na"), TOT("K"), mg, ca +# 30 GRAPH_SY (4e-2 - kin("Montmorillonite")) * 1e3 +# END +# USE solution 99; REACTION +# USER_GRAPH 4; -connect_simulations false; -headings Solution_99 +# 1 t = get(1) +# 10 plot_xy t, tot("Na"), symbol = Circle , symbol_size = 15, color = Red +# 20 plot_xy t, tot("K"), symbol = Circle , symbol_size = 15, color = Green +# 30 plot_xy t, tot("Mg"), symbol = Circle , symbol_size = 15, color = Blue +# 40 plot_xy t, tot("Ca"), symbol = Circle , symbol_size = 15, color = Orange + # ============================================================================================= #(a) means amorphous. (d) means disordered, or less crystalline. #(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt), @@ -2708,4 +3041,4 @@ END # # ============================================================================================= # It remains the responsibility of the user to check the calculated results, for example with -# measured solubilities as a function of (P, T). +# measured solubilities as a function of (P, T). \ No newline at end of file From 0bcc9db07a7dd19664fca28f2498c8ab8ec61b99 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Wed, 15 May 2024 17:15:36 -0600 Subject: [PATCH 27/57] Tony tweaked phreeqc_rates.dat and added rate_xmpls test case. --- phreeqc_rates.dat | 849 +++++++++++++++++++++++++--------------------- 1 file changed, 470 insertions(+), 379 deletions(-) diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat index 787c3083..d37b379d 100644 --- a/phreeqc_rates.dat +++ b/phreeqc_rates.dat @@ -1917,70 +1917,84 @@ Pyrolusite # Montmorillonite # Na, K, Mg, Ca exchange, Hermanska rate for the TOT layer # PHASES # defined for formulas and affinities of kinetic (mostly) dissolving minerals -# Unless noted otherwise, data from ThermoddemV1.10_15Dec2020.dat. +# Unless noted otherwise, data from ThermoddemV1.10_15Dec2020.dat, +# tidied with lsp.exe from https://phreeplot.org/lsp/lsp.html + Actinolite # Hornblende, Ferroactinolite -Ca2(Mg2.25Fe2.5Al0.25)(Si7.75Al0.25)O22(OH)2 + 15H+ + 7H2O = 0.500Al+3 + 2Ca+2 + 2.500Fe+2 + 2.250Mg+2 + 7.750H4SiO4 - log_k 7.128 - delta_h -181.662 #kJ/mol #19bla/lac - -analytic -5.0954182E+3 -6.949504E-1 3.0825312E+5 1.8133351E+3 -1.8767155E+7 +Ca2(Mg2.25Fe2.5Al0.25)(Si7.75Al0.25)O22(OH)2 + 15 H+ + 7 H2O = 0.5 Al+3 + 2 Ca+2 + 2.5 Fe+2 + 2.25 Mg+2 + 7.75 H4SiO4 + log_k 7.128 + delta_h -181.662 #kJ/mol #19bla/lac + -analytic -5.0954182E3 -6.949504E-1 3.0825312E5 1.8133351E3 -1.8767155E7 + Almandine # (alpha) -Fe3Al2Si3O12 + 12H+ = 2Al+3 + 3Fe+2 + 3H4SiO4 - log_k 42.180 - delta_h -458.683 #kJ/mol #95rob/hem - -analytic -3.0848427E+3 -4.4981168E-1 1.9672956E+5 1.0990475E+3 -1.0509115E+7 +Fe3Al2Si3O12 + 12 H+ = 2 Al+3 + 3 Fe+2 + 3 H4SiO4 + log_k 42.18 + delta_h -458.683 #kJ/mol #95rob/hem + -analytic -3.0848427E3 -4.4981168E-1 1.9672956E5 1.0990475E3 -1.0509115E7 + Analcime -Na0.99Al0.99Si2.01O6:H2O + 3.960H+ + 1.040H2O = 0.990Al+3 + 0.990Na+ + 2.010H4SiO4 - log_k 6.654 - delta_h -98 #kJ/mol #04neu/hov - -analytic -1.3403358E+3 -1.8135021E-1 8.3684586E+4 4.7527556E+2 -4.9476886E+6 +Na0.99Al0.99Si2.01O6:H2O + 3.96 H+ + 1.04 H2O = 0.99 Al+3 + 0.99 Na+ + 2.01 H4SiO4 + log_k 6.654 + delta_h -98 #kJ/mol #04neu/hov + -analytic -1.3403358E3 -1.8135021E-1 8.3684586E4 4.7527556E2 -4.9476886E6 + Andalusite -Al2SiO5 + 6H+ = 2Al+3 + 1H4SiO4 + 1H2O - log_k 16.206 - delta_h -244.610 #kJ/mol #Internal calculation - -analytic -1.339469E+3 -2.048042E-1 8.5279067E+4 4.7661954E+2 -4.3249835E+6 +Al2SiO5 + 6 H+ = 2 Al+3 + H4SiO4 + H2O + log_k 16.206 + delta_h -244.61 #kJ/mol #Internal calculation + -analytic -1.339469E3 -2.048042E-1 8.5279067E4 4.7661954E2 -4.3249835E6 + Andesine # defined for elemental release Na0.6Ca0.4Si2.6Al1.4O8 + 8 H2O = 0.6 Na+ + 0.4 Ca+2 + 2.6 H4SiO4 + 1.4 Al(OH)4- Andradite -Ca3Fe2Si3O12 + 12H+ = 3Ca+2 + 2Fe+3 + 3H4SiO4 - log_k 33.787 - delta_h -327.864 #kJ/mol #Internal calculation - -analytic -2.9077837E+3 -4.2372897E-1 1.7981493E+5 1.040602E+3 -9.7870213E+6 +Ca3Fe2Si3O12 + 12 H+ = 3 Ca+2 + 2 Fe+3 + 3 H4SiO4 + log_k 33.787 + delta_h -327.864 #kJ/mol #Internal calculation + -analytic -2.9077837E3 -4.2372897E-1 1.7981493E5 1.040602E3 -9.7870213E6 + Anglesite -PbSO4 = 1Pb+2 + 1SO4-2 - log_k -7.848 - delta_h 11.550 #kJ/mol #89cox/wag - -analytic -1.6531905E+3 -2.6395706E-1 9.1051907E+4 5.9877724E+2 -5.5987833E+6 +PbSO4 = Pb+2 + SO4-2 + log_k -7.848 + delta_h 11.55 #kJ/mol #89cox/wag + -analytic -1.6531905E3 -2.6395706E-1 9.1051907E4 5.9877724E2 -5.5987833E6 + Annite -KFe3(AlSi3)O10(OH)2 + 10H+ = 1Al+3 + 3Fe+2 + 1K+ + 3H4SiO4 - log_k 32.771 - delta_h -306.153 #kJ/mol #92cir/nav - -analytic -2.6382558E+3 -3.7460641E-1 1.6621477E+5 9.4111433E+2 -9.2002058E+6 +KFe3(AlSi3)O10(OH)2 + 10 H+ = Al+3 + 3 Fe+2 + K+ + 3 H4SiO4 + log_k 32.771 + delta_h -306.153 #kJ/mol #92cir/nav + -analytic -2.6382558E3 -3.7460641E-1 1.6621477E5 9.4111433E2 -9.2002058E6 + Anorthite -Ca(Al2Si2)O8 + 8H+ = 2Al+3 + 1Ca+2 + 2H4SiO4 - log_k 24.235 - delta_h -303.522 #kJ/mol #95rob/hem - -analytic -1.9788284E+3 -2.9190197E-1 1.2612201E+5 7.0425974E+2 -6.7173266E+6 +Ca(Al2Si2)O8 + 8 H+ = 2 Al+3 + Ca+2 + 2 H4SiO4 + log_k 24.235 + delta_h -303.522 #kJ/mol #95rob/hem + -analytic -1.9788284E3 -2.9190197E-1 1.2612201E5 7.0425974E2 -6.7173266E6 + Anthophyllite -Mg7Si8O22(OH)2 + 14H+ + 8H2O = 7Mg+2 + 8H4SiO4 - log_k 73.783 - delta_h -583.247 #kJ/mol #95rob/hem - -analytic -5.2321622E+3 -7.0079895E-1 3.3845592E+5 1.8579984E+3 -1.9360477E+7 +Mg7Si8O22(OH)2 + 14 H+ + 8 H2O = 7 Mg+2 + 8 H4SiO4 + log_k 73.783 + delta_h -583.247 #kJ/mol #95rob/hem + -analytic -5.2321622E3 -7.0079895E-1 3.3845592E5 1.8579984E3 -1.9360477E7 + Antigorite -Mg48Si34O85(OH)62 + 96H+ = 48Mg+2 + 34H4SiO4 + 11H2O - log_k 500.080 - delta_h -3743.421 #kJ/mol #98hol/pow - -analytic -2.9383249E+4 -4.0195982E+0 1.8738549E+6 1.0481455E+4 -1.0123582E+8 +Mg48Si34O85(OH)62 + 96 H+ = 48 Mg+2 + 34 H4SiO4 + 11 H2O + log_k 500.08 + delta_h -3743.421 #kJ/mol #98hol/pow + -analytic -2.9383249E4 -4.0195982 1.8738549E6 1.0481455E4 -1.0123582E8 + # As2S3 # Orpiment # no As in phreeqc.dat # As2S3 + 6H2O = 2H2AsO3- + 3HS- + 5H+ - # log_k -65.110 - # delta_h 334.975 #kJ/mol #Internal calculation - # -analytic -2.5599772E+3 -4.2267991E-1 1.1988784E+5 9.3328822E+2 -8.0517057E+6 +# log_k -65.110 +# delta_h 334.975 #kJ/mol #Internal calculation +# -analytic -2.5599772E+3 -4.2267991E-1 1.1988784E+5 9.3328822E+2 -8.0517057E+6 + Augite # Pyroxene(CaAl) -CaAl(AlSi)O6 + 8H+ = 2Al+3 + 1Ca+2 + 1H4SiO4 + 2H2O - log_k 36.234 - delta_h -370.792 #kJ/mol #Internal calculation - -analytic -1.5908243E+3 -2.4603865E-1 1.0453251E+5 5.681931E+2 -4.9909659E+6 +CaAl(AlSi)O6 + 8 H+ = 2 Al+3 + Ca+2 + H4SiO4 + 2 H2O + log_k 36.234 + delta_h -370.792 #kJ/mol #Internal calculation + -analytic -1.5908243E3 -2.4603865E-1 1.0453251E5 5.681931E2 -4.9909659E6 + Biotite # defined for elemental release KFe3(AlSi3)O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Fe+2 + 3 H4SiO4 @@ -1988,272 +2002,323 @@ Bronzite # defined for elemental release Mg0.8Fe0.2SiO3 + 2 H+ + H2O = 0.8 Mg+2 + 0.2 Fe+2 + H4SiO4 Brucite -Mg(OH)2 + 2H+ = 1Mg+2 + 2H2O - log_k 17.112 - delta_h -114.518 #kJ/mol #08bla - -analytic -3.5641635E+2 -5.3167189E-2 2.4317829E+4 1.2873122E+2 -9.5286882E+5 -Bytownite # defined for elemental release +Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O + log_k 17.112 + delta_h -114.518 #kJ/mol #08bla + -analytic -3.5641635E2 -5.3167189E-2 2.4317829E4 1.2873122E2 -9.5286882E5 + +Bytownite # defined for elemental release Na0.2Ca0.8Si2.2Al1.8O8 + 8 H2O = 0.2 Na+ + 0.8 Ca+2 + 2.2 H4SiO4 + 1.8 Al(OH)4- Chabazite -Ca(Al2Si4)O12:6H2O + 8H+ = 2Al+3 + 1Ca+2 + 4H4SiO4 + 2H2O - log_k 11.541 - delta_h -200.464 #kJ/mol #08bla - -analytic -2.5875779E+3 -3.5298441E-1 1.6180839E+5 9.1700928E+2 -9.5494778E+6 +Ca(Al2Si4)O12:6H2O + 8 H+ = 2 Al+3 + Ca+2 + 4 H4SiO4 + 2 H2O + log_k 11.541 + delta_h -200.464 #kJ/mol #08bla + -analytic -2.5875779E3 -3.5298441E-1 1.6180839E5 9.1700928E2 -9.5494778E6 + Chamosite(Daphnite) -Fe5Al(AlSi3)O10(OH)8 + 16H+ = 2Al+3 + 5Fe+2 + 3H4SiO4 + 6H2O - log_k 47.603 - delta_h -497.518 #kJ/mol #01vid/par - -analytic -3.7422355E+3 -5.4789298E-1 2.3185338E+5 1.338448E+3 -1.2120616E+7 +Fe5Al(AlSi3)O10(OH)8 + 16 H+ = 2 Al+3 + 5 Fe+2 + 3 H4SiO4 + 6 H2O + log_k 47.603 + delta_h -497.518 #kJ/mol #01vid/par + -analytic -3.7422355E3 -5.4789298E-1 2.3185338E5 1.338448E3 -1.2120616E7 + Chrysotile -Mg3Si2O5(OH)4 + 6H+ = 3Mg+2 + 2H4SiO4 + 1H2O - log_k 33.182 - delta_h -244.552 #kJ/mol #04eva - -analytic -1.8039877E+3 -2.4743291E-1 1.1552931E+5 6.4375706E+2 -6.1763163E+6 +Mg3Si2O5(OH)4 + 6 H+ = 3 Mg+2 + 2 H4SiO4 + H2O + log_k 33.182 + delta_h -244.552 #kJ/mol #04eva + -analytic -1.8039877E3 -2.4743291E-1 1.1552931E5 6.4375706E2 -6.1763163E6 + Clinochlore -Mg5Al(AlSi3)O10(OH)8 + 16H+ = 2Al+3 + 5Mg+2 + 3H4SiO4 + 6H2O - log_k 61.706 - delta_h -593.773 #kJ/mol #05vid/par - -analytic -3.933293E+3 -5.6860144E-1 2.4698841E+5 1.4055516E+3 -1.2607E+7 +Mg5Al(AlSi3)O10(OH)8 + 16 H+ = 2 Al+3 + 5 Mg+2 + 3 H4SiO4 + 6 H2O + log_k 61.706 + delta_h -593.773 #kJ/mol #05vid/par + -analytic -3.933293E3 -5.6860144E-1 2.4698841E5 1.4055516E3 -1.2607E7 + Clinoptilolite(Ca) -Ca0.55(Si4.9Al1.1)O12:3.9H2O + 4.400H+ + 3.700H2O = 1.100Al+3 + 0.550Ca+2 + 4.900H4SiO4 - log_k -2.085 - delta_h -58.407 #kJ/mol #09bla - -analytic -2.3815518E+3 -3.0085981E-1 1.4942318E+5 8.390927E+2 -9.6254008E+6 +Ca0.55(Si4.9Al1.1)O12:3.9H2O + 4.4 H+ + 3.7 H2O = 1.1 Al+3 + 0.55 Ca+2 + 4.9 H4SiO4 + log_k -2.085 + delta_h -58.407 #kJ/mol #09bla + -analytic -2.3815518E3 -3.0085981E-1 1.4942318E5 8.390927E2 -9.6254008E6 + Clinoptilolite(K) -K1.1(Si4.9Al1.1)O12:2.7H2O + 4.400H+ + 4.900H2O = 1.100Al+3 + 1.100K+ + 4.900H4SiO4 - log_k -1.142 - delta_h -49.035 #kJ/mol #09bla - -analytic -2.3148616E+3 -2.905299E-1 1.4612903E+5 8.1530832E+2 -9.5298429E+6 +K1.1(Si4.9Al1.1)O12:2.7H2O + 4.4 H+ + 4.9 H2O = 1.1 Al+3 + 1.1 K+ + 4.9 H4SiO4 + log_k -1.142 + delta_h -49.035 #kJ/mol #09bla + -analytic -2.3148616E3 -2.905299E-1 1.4612903E5 8.1530832E2 -9.5298429E6 + Clinoptilolite(Na) -Na1.1(Si4.9Al1.1)O12:3.5H2O + 4.400H+ + 4.100H2O = 1.100Al+3 + 1.100Na+ + 4.900H4SiO4 - log_k -0.113 - delta_h -50.769 #kJ/mol #09bla - -analytic -2.3846087E+3 -2.9645291E-1 1.4988094E+5 8.401942E+2 -9.6738611E+6 +Na1.1(Si4.9Al1.1)O12:3.5H2O + 4.4 H+ + 4.1 H2O = 1.1 Al+3 + 1.1 Na+ + 4.9 H4SiO4 + log_k -0.113 + delta_h -50.769 #kJ/mol #09bla + -analytic -2.3846087E3 -2.9645291E-1 1.4988094E5 8.401942E2 -9.6738611E6 + Cordierite -Mg2Al3(AlSi5)O18 + 16H+ + 2H2O = 4Al+3 + 2Mg+2 + 5H4SiO4 - log_k 49.433 - delta_h -648.745 #kJ/mol #95rob/hem - -analytic -4.3696636E+3 -6.2958321E-1 2.8022776E+5 1.5507866E+3 -1.5147654E+7 +Mg2Al3(AlSi5)O18 + 16 H+ + 2 H2O = 4 Al+3 + 2 Mg+2 + 5 H4SiO4 + log_k 49.433 + delta_h -648.745 #kJ/mol #95rob/hem + -analytic -4.3696636E3 -6.2958321E-1 2.8022776E5 1.5507866E3 -1.5147654E7 + Cristobalite # (alpha) -SiO2 + 2H2O = 1H4SiO4 - log_k -3.158 - delta_h 18.829 #kJ/mol #04fab/sax - -analytic -3.544017E+2 -4.1702635E-2 2.2114271E+4 1.2427357E+2 -1.6001472E+6 +SiO2 + 2 H2O = H4SiO4 + log_k -3.158 + delta_h 18.829 #kJ/mol #04fab/sax + -analytic -3.544017E2 -4.1702635E-2 2.2114271E4 1.2427357E2 -1.6001472E6 + # Cristobalite(beta) # SiO2 + 2H2O = 1H4SiO4 - # log_k -3.096 - # #delta_h 0 #kJ/mol - # -analytic -3.6088361E+2 -4.1957223E-2 2.2873339E+4 1.2628239E+2 -1.6799304E+6 +# log_k -3.096 +# #delta_h 0 #kJ/mol +# -analytic -3.6088361E+2 -4.1957223E-2 2.2873339E+4 1.2628239E+2 -1.6799304E+6 + Dawsonite -NaAlCO3(OH)2 + 3H+ = 1Al+3 + 1HCO3- + 1Na+ + 2H2O - log_k 4.327 - delta_h -76.330 #kJ/mol #76fer/stu - -analytic -1.21599E+3 -1.9110794E-1 6.8919359E+4 4.3970018E+2 -3.7220307E+6 +NaAlCO3(OH)2 + 3 H+ = Al+3 + HCO3- + Na+ + 2 H2O + log_k 4.327 + delta_h -76.33 #kJ/mol #76fer/stu + -analytic -1.21599E3 -1.9110794E-1 6.8919359E4 4.3970018E2 -3.7220307E6 + Diaspore -AlO(OH) + 3H+ = 1Al+3 + 2H2O - log_k 6.866 - delta_h -108.760 #kJ/mol #95rob/hem - -analytic -4.8201662E+2 -7.7930965E-2 2.9964822E+4 1.7237439E+2 -1.3257386E+6 +AlO(OH) + 3 H+ = Al+3 + 2 H2O + log_k 6.866 + delta_h -108.76 #kJ/mol #95rob/hem + -analytic -4.8201662E2 -7.7930965E-2 2.9964822E4 1.7237439E2 -1.3257386E6 + Diopside -CaMg(SiO3)2 + 4H+ + 2H2O = 1Ca+2 + 1Mg+2 + 2H4SiO4 - log_k 21.743 - delta_h -153.574 #kJ/mol #Internal calculation - -analytic -1.332806E+3 -1.8198553E-1 8.603858E+4 4.749095E+2 -4.8802351E+6 +CaMg(SiO3)2 + 4 H+ + 2 H2O = Ca+2 + Mg+2 + 2 H4SiO4 + log_k 21.743 + delta_h -153.574 #kJ/mol #Internal calculation + -analytic -1.332806E3 -1.8198553E-1 8.603858E4 4.749095E2 -4.8802351E6 + Dolomite(disordered) -CaMg(CO3)2 + 2H+ = 2HCO3- + 1Ca+2 + 1Mg+2 - log_k 4.299 - delta_h -73.162 #kJ/mol #78hel/del,92ajoh - -analytic -1.7814432E+3 -2.8852695E-1 9.9263747E+4 6.4714027E+2 -5.5533944E+6 +CaMg(CO3)2 + 2 H+ = 2 HCO3- + Ca+2 + Mg+2 + log_k 4.299 + delta_h -73.162 #kJ/mol #78hel/del,92ajoh + -analytic -1.7814432E3 -2.8852695E-1 9.9263747E4 6.4714027E2 -5.5533944E6 + Edenite # (alpha) -Na(Ca2Mg5)(AlSi7)O22(OH)2 + 18H+ + 4H2O = 1Al+3 + 2Ca+2 + 5Mg+2 + 1Na+ + 7H4SiO4 - log_k 81.946 - delta_h -679.296 #kJ/mol #97got - -analytic -5.4623009E+3 -7.5241996E-1 3.5051336E+5 1.9444511E+3 -1.942E+7 +Na(Ca2Mg5)(AlSi7)O22(OH)2 + 18 H+ + 4 H2O = Al+3 + 2 Ca+2 + 5 Mg+2 + Na+ + 7 H4SiO4 + log_k 81.946 + delta_h -679.296 #kJ/mol #97got + -analytic -5.4623009E3 -7.5241996E-1 3.5051336E5 1.9444511E3 -1.942E7 + Enstatite # (alpha) -MgSiO3 + 2H+ + 1H2O = 1Mg+2 + 1H4SiO4 - log_k 11.844 - delta_h -93.265 #kJ/mol #78hel/del - -analytic -7.0139177E+2 -9.4618096E-2 4.5846726E+4 2.4912172E+2 -2.5565294E+6 +MgSiO3 + 2 H+ + H2O = Mg+2 + H4SiO4 + log_k 11.844 + delta_h -93.265 #kJ/mol #78hel/del + -analytic -7.0139177E2 -9.4618096E-2 4.5846726E4 2.4912172E2 -2.5565294E6 + Epidote -Ca2FeAl2Si3O12(OH) + 13H+ = 2Al+3 + 2Ca+2 + 1Fe+3 + 3H4SiO4 + 1H2O - log_k 32.230 - delta_h -411.613 #kJ/mol #04got - -analytic -3.1567388E+3 -4.6487997E-1 1.9676775E+5 1.1260692E+3 -1.0558252E+7 +Ca2FeAl2Si3O12(OH) + 13 H+ = 2 Al+3 + 2 Ca+2 + Fe+3 + 3 H4SiO4 + H2O + log_k 32.23 + delta_h -411.613 #kJ/mol #04got + -analytic -3.1567388E3 -4.6487997E-1 1.9676775E5 1.1260692E3 -1.0558252E7 + Fayalite -Fe2SiO4 + 4H+ = 2Fe+2 + 1H4SiO4 - log_k 19.030 - delta_h -157.157 #kJ/mol #Internal calculation - -analytic -1.0258478E+3 -1.4618015E-1 6.6129821E+4 3.6618221E+2 -3.5053712E+6 +Fe2SiO4 + 4 H+ = 2 Fe+2 + H4SiO4 + log_k 19.03 + delta_h -157.157 #kJ/mol #Internal calculation + -analytic -1.0258478E3 -1.4618015E-1 6.6129821E4 3.6618221E2 -3.5053712E6 + Ferroactinolite # = Ferrotremolite -(Ca2Fe5)Si8O22(OH)2 + 14H+ + 8H2O = 2Ca+2 + 5Fe+2 + 8H4SiO4 - log_k 53.699 - delta_h -412.225 #kJ/mol #Internal calculation - -analytic -4.942592E+3 -6.6976495E-1 3.1400258E+5 1.7585882E+3 -1.8552107E+7 +(Ca2Fe5)Si8O22(OH)2 + 14 H+ + 8 H2O = 2 Ca+2 + 5 Fe+2 + 8 H4SiO4 + log_k 53.699 + delta_h -412.225 #kJ/mol #Internal calculation + -analytic -4.942592E3 -6.6976495E-1 3.1400258E5 1.7585882E3 -1.8552107E7 + Fluorapatite # (Natur) -Ca5(PO4)3F + 6H+ = 5Ca+2 + 1F- + 3H2PO4- - log_k -0.910 - delta_h -115.601 #kJ/mol #Internal calculation - -analytic -3.7675938E+3 -6.2227437E-1 2.0719593E+5 1.369906E+3 -1.1775417E+7 +Ca5(PO4)3F + 6 H+ = 5 Ca+2 + F- + 3 H2PO4- + log_k -0.91 + delta_h -115.601 #kJ/mol #Internal calculation + -analytic -3.7675938E3 -6.2227437E-1 2.0719593E5 1.369906E3 -1.1775417E7 + Forsterite -Mg2SiO4 + 4H+ = 2Mg+2 + 1H4SiO4 - log_k 28.609 - delta_h -217.115 #kJ/mol #Internal calculation - -analytic -1.0983766E+3 -1.5385695E-1 7.321503E+4 3.91599E+2 -3.7061609E+6 +Mg2SiO4 + 4 H+ = 2 Mg+2 + H4SiO4 + log_k 28.609 + delta_h -217.115 #kJ/mol #Internal calculation + -analytic -1.0983766E3 -1.5385695E-1 7.321503E4 3.91599E2 -3.7061609E6 + Glauconite -(K0.75Mg0.25Fe1.5Al0.25)(Al0.25Si3.75)O10(OH)2 + 7H+ + 3H2O = 0.500Al+3 + 1.250Fe+3 + 0.750K+ + 0.250Mg+2 + 3.750H4SiO4 + 0.250Fe+2 - log_k 1.873 - delta_h -120.903 #kJ/mol #15bla/vie - -analytic -2.3976207E+3 -3.2091227E-1 1.4807364E+5 8.4865741E+2 -9.0151175E+6 +(K0.75Mg0.25Fe1.5Al0.25)(Al0.25Si3.75)O10(OH)2 + 7 H+ + 3 H2O = 0.5 Al+3 + 1.25 Fe+3 + 0.75 K+ + 0.25 Mg+2 + 3.75 H4SiO4 + 0.25 Fe+2 + log_k 1.873 + delta_h -120.903 #kJ/mol #15bla/vie + -analytic -2.3976207E3 -3.2091227E-1 1.4807364E5 8.4865741E2 -9.0151175E6 + Glaucophane -Na2(Mg3Al2)Si8O22(OH)2 + 14H+ + 8H2O = 2Al+3 + 3Mg+2 + 2Na+ + 8H4SiO4 - log_k 37.026 - delta_h -378.727 #kJ/mol #95rob/hem - -analytic -5.095188E+3 -6.8518568E-1 3.2040873E+5 1.8087612E+3 -1.9006796E+7 +Na2(Mg3Al2)Si8O22(OH)2 + 14 H+ + 8 H2O = 2 Al+3 + 3 Mg+2 + 2 Na+ + 8 H4SiO4 + log_k 37.026 + delta_h -378.727 #kJ/mol #95rob/hem + -analytic -5.095188E3 -6.8518568E-1 3.2040873E5 1.8087612E3 -1.9006796E7 + Grossular -Ca3Al2Si3O12 + 12H+ = 2Al+3 + 3Ca+2 + 3H4SiO4 - log_k 49.372 - delta_h -442.383 #kJ/mol #95rob/hem - -analytic -2.9566754E+3 -4.3410622E-1 1.8868769E+5 1.057027E+3 -1.0038715E+7 +Ca3Al2Si3O12 + 12 H+ = 2 Al+3 + 3 Ca+2 + 3 H4SiO4 + log_k 49.372 + delta_h -442.383 #kJ/mol #95rob/hem + -analytic -2.9566754E3 -4.3410622E-1 1.8868769E5 1.057027E3 -1.0038715E7 # Hornblende # see Actinolite, Edenite, Pargasite, Ferroactinolite -Heulandite(Na) -Na2.14Al2.14Si6.86O18:6.17H2O + 8.560H+ + 3.270H2O = 2.140Al+3 + 2.140Na+ + 6.860H4SiO4 - log_k 2.797 - delta_h -126.775 #kJ/mol #09bla - -analytic -3.7890714E+3 -4.9720069E-1 2.3269508E+5 1.3423841E+3 -1.4400431E+7 Heulandite(Ca) -Ca1.07Al2.14Si6.86O18:6.17H2O + 8.560H+ + 3.270H2O = 2.140Al+3 + 1.070Ca+2 + 6.860H4SiO4 - log_k 2.457 - delta_h -139.108 #kJ/mol #09bla - -analytic -3.7607701E+3 -5.0483789E-1 2.3083824E+5 1.3337643E+3 -1.4294418E+7 +Ca1.07Al2.14Si6.86O18:6.17H2O + 8.56 H+ + 3.27 H2O = 2.14 Al+3 + 1.07 Ca+2 + 6.86 H4SiO4 + log_k 2.457 + delta_h -139.108 #kJ/mol #09bla + -analytic -3.7607701E3 -5.0483789E-1 2.3083824E5 1.3337643E3 -1.4294418E7 + # Ilmenite # Ti not in phreeqc.dat # FeTiO3 + 2H+ + 1H2O = 1Fe+2 + 1Ti(OH)4 - # log_k 1.816 - # delta_h -87.445 #kJ/mol #Internal calculation - # -analytic -7.7719505E+2 -8.1479565E-2 4.34898E+4 2.7302259E+2 -1.612373E+6 +# log_k 1.816 +# delta_h -87.445 #kJ/mol #Internal calculation +# -analytic -7.7719505E+2 -8.1479565E-2 4.34898E+4 2.7302259E+2 -1.612373E+6 + +Heulandite(Na) +Na2.14Al2.14Si6.86O18:6.17H2O + 8.56 H+ + 3.27 H2O = 2.14 Al+3 + 2.14 Na+ + 6.86 H4SiO4 + log_k 2.797 + delta_h -126.775 #kJ/mol #09bla + -analytic -3.7890714E3 -4.9720069E-1 2.3269508E5 1.3423841E3 -1.4400431E7 + Jadeite -NaAl(SiO3)2 + 4H+ + 2H2O = 1Al+3 + 1Na+ + 2H4SiO4 - log_k 7.561 - delta_h -95.502 #kJ/mol #95rob/hem - -analytic -1.3237509E+3 -1.8118316E-1 8.2628986E+4 4.7016122E+2 -4.9060741E+6 +NaAl(SiO3)2 + 4 H+ + 2 H2O = Al+3 + Na+ + 2 H4SiO4 + log_k 7.561 + delta_h -95.502 #kJ/mol #95rob/hem + -analytic -1.3237509E3 -1.8118316E-1 8.2628986E4 4.7016122E2 -4.9060741E6 + Kyanite -Al2SiO5 + 6H+ = 2Al+3 + 1H4SiO4 + 1H2O - log_k 15.936 - delta_h -240.322 #kJ/mol #Internal calculation - -analytic -1.3447799E+3 -2.0581745E-1 8.5324148E+4 4.7877192E+2 -4.3369481E+6 -Labradorite # defined for elemental release +Al2SiO5 + 6 H+ = 2 Al+3 + H4SiO4 + H2O + log_k 15.936 + delta_h -240.322 #kJ/mol #Internal calculation + -analytic -1.3447799E3 -2.0581745E-1 8.5324148E4 4.7877192E2 -4.3369481E6 + +Labradorite # defined for elemental release Na0.4Ca0.6Si2.4Al1.6O8 + 8 H2O = 0.4 Na+ + 0.6 Ca+2 + 2.4 H4SiO4 + 1.6 Al(OH)4- Larnite(alpha) -Ca2SiO4 + 4H+ = 2Ca+2 + 1H4SiO4 - log_k 39.044 - delta_h -238.161 #kJ/mol #95rob/hem - -analytic -8.9908942E+2 -1.301379E-1 6.3335055E+4 3.2296168E+2 -3.0793446E+6 +Ca2SiO4 + 4 H+ = 2 Ca+2 + H4SiO4 + log_k 39.044 + delta_h -238.161 #kJ/mol #95rob/hem + -analytic -8.9908942E2 -1.301379E-1 6.3335055E4 3.2296168E2 -3.0793446E6 + Larnite(beta) -Ca2SiO4 + 4H+ = 2Ca+2 + 1H4SiO4 - log_k 39.322 - #delta_h 0 #kJ/mol - -analytic -9.0365527E+2 -1.3027777E-1 6.4015139E+4 3.243254E+2 -3.1477489E+6 +Ca2SiO4 + 4 H+ = 2 Ca+2 + H4SiO4 + log_k 39.322 +#delta_h 0 #kJ/mol + -analytic -9.0365527E2 -1.3027777E-1 6.4015139E4 3.243254E2 -3.1477489E6 + Larnite(gamma) -Ca2SiO4 + 4H+ = 2Ca+2 + 1H4SiO4 - log_k 41.444 - #delta_h 0 #kJ/mol - -analytic -8.7896206E+2 -1.2907359E-1 6.3430487E+4 3.1585123E+2 -3.1477489E+6 +Ca2SiO4 + 4 H+ = 2 Ca+2 + H4SiO4 + log_k 41.444 +#delta_h 0 #kJ/mol + -analytic -8.7896206E2 -1.2907359E-1 6.3430487E4 3.1585123E2 -3.1477489E6 + Laumontite -Ca(Al2Si4)O12:4H2O + 8H+ = 2Al+3 + 1Ca+2 + 4H4SiO4 - log_k 11.695 - delta_h -204.244 #kJ/mol #96kis/nav - -analytic -2.6447429E+3 -3.6684244E-1 1.6419074E+5 9.3900001E+2 -9.6343473E+6 +Ca(Al2Si4)O12:4H2O + 8 H+ = 2 Al+3 + Ca+2 + 4 H4SiO4 + log_k 11.695 + delta_h -204.244 #kJ/mol #96kis/nav + -analytic -2.6447429E3 -3.6684244E-1 1.6419074E5 9.3900001E2 -9.6343473E6 + Leonhardtite -MgSO4:4H2O = 1Mg+2 + 1SO4-2 + 4H2O - log_k -0.886 - delta_h -24.030 #kJ/mol #74nau/ryz - -analytic -1.8009396E+3 -2.6450971E-1 9.9216758E+4 6.5010323E+2 -5.5554353E+6 +MgSO4:4H2O = Mg+2 + SO4-2 + 4 H2O + log_k -0.886 + delta_h -24.03 #kJ/mol #74nau/ryz + -analytic -1.8009396E3 -2.6450971E-1 9.9216758E4 6.5010323E2 -5.5554353E6 + Leucite # minteq.dat - KAlSi2O6 + 2H2O + 4H+ = 2H4SiO4 + Al+3 + K+ - log_k 6.423 - delta_h -22.085 kcal +KAlSi2O6 + 2 H2O + 4 H+ = 2 H4SiO4 + Al+3 + K+ + log_k 6.423 + delta_h -22.085 kcal + Lizardite -Mg3Si2O5(OH)4 + 6H+ = 3Mg+2 + 2H4SiO4 + 1H2O - log_k 33.093 - delta_h -242.552 #kJ/mol #04eva - -analytic -1.8045338E+3 -2.475614E-1 1.1546724E+5 6.4405193E+2 -6.1786442E+6 +Mg3Si2O5(OH)4 + 6 H+ = 3 Mg+2 + 2 H4SiO4 + H2O + log_k 33.093 + delta_h -242.552 #kJ/mol #04eva + -analytic -1.8045338E3 -2.475614E-1 1.1546724E5 6.4405193E2 -6.1786442E6 + Magnetite -Fe3O4 + 8H+ = 2Fe+3 + 1Fe+2 + 4H2O - log_k 10.362 - delta_h -215.594 #kJ/mol #90hem - -analytic -1.3520774E+3 -2.1498134E-1 8.0017747E+4 4.8502632E+2 -3.7344997E+6 +Fe3O4 + 8 H+ = 2 Fe+3 + Fe+2 + 4 H2O + log_k 10.362 + delta_h -215.594 #kJ/mol #90hem + -analytic -1.3520774E3 -2.1498134E-1 8.0017747E4 4.8502632E2 -3.7344997E6 + Microcline -K(AlSi3)O8 + 4H+ + 4H2O = 1Al+3 + 1K+ + 3H4SiO4 - log_k 0.015 - delta_h -49.203 #kJ/mol #95rob/hem - -analytic -1.6018728E+3 -2.1339241E-1 9.9207574E+4 5.6723025E+2 -6.2943433E+6 +K(AlSi3)O8 + 4 H+ + 4 H2O = Al+3 + K+ + 3 H4SiO4 + log_k 0.015 + delta_h -49.203 #kJ/mol #95rob/hem + -analytic -1.6018728E3 -2.1339241E-1 9.9207574E4 5.6723025E2 -6.2943433E6 + Montmorillonite(HcCa) -Ca0.3Mg0.6Al1.4Si4O10(OH)2 + 6H+ + 4H2O = 1.400Al+3 + 0.300Ca+2 + 0.600Mg+2 + 4H4SiO4 - log_k 6.903 - delta_h -154.564 #kJ/mol #15bla/vie - -analytic -2.3616529E+3 -3.1379357E-1 1.4899818E+5 8.3431323E+2 -9.0744862E+6 +Ca0.3Mg0.6Al1.4Si4O10(OH)2 + 6 H+ + 4 H2O = 1.4 Al+3 + 0.3 Ca+2 + 0.6 Mg+2 + 4 H4SiO4 + log_k 6.903 + delta_h -154.564 #kJ/mol #15bla/vie + -analytic -2.3616529E3 -3.1379357E-1 1.4899818E5 8.3431323E2 -9.0744862E6 + Montmorillonite(HcK) -K0.6Mg0.6Al1.4Si4O10(OH)2 + 6H+ + 4H2O = 1.400Al+3 + 0.600K+ + 0.600Mg+2 + 4H4SiO4 - log_k 4.449 - delta_h -119.628 #kJ/mol #15bla/vie - -analytic -2.3324885E+3 -3.0832834E-1 1.4605682E+5 8.2462838E+2 -9.022722E+6 +K0.6Mg0.6Al1.4Si4O10(OH)2 + 6 H+ + 4 H2O = 1.4 Al+3 + 0.6 K+ + 0.6 Mg+2 + 4 H4SiO4 + log_k 4.449 + delta_h -119.628 #kJ/mol #15bla/vie + -analytic -2.3324885E3 -3.0832834E-1 1.4605682E5 8.2462838E2 -9.022722E6 + Montmorillonite(HcMg) -Mg0.3Mg0.6Al1.4Si4O10(OH)2 + 6H+ + 4H2O = 1.400Al+3 + 0.900Mg+2 + 4H4SiO4 - log_k 5.996 - delta_h -156.964 #kJ/mol #15bla/vie - -analytic -2.3909331E+3 -3.1726069E-1 1.5070041E+5 8.4429278E+2 -9.163021E+6 +Mg0.3Mg0.6Al1.4Si4O10(OH)2 + 6 H+ + 4 H2O = 1.4 Al+3 + 0.9 Mg+2 + 4 H4SiO4 + log_k 5.996 + delta_h -156.964 #kJ/mol #15bla/vie + -analytic -2.3909331E3 -3.1726069E-1 1.5070041E5 8.4429278E2 -9.163021E6 + Montmorillonite(HcNa) -Na0.6Mg0.6Al1.4Si4O10(OH)2 + 6H+ + 4H2O = 1.400Al+3 + 0.600Mg+2 + 0.600Na+ + 4H4SiO4 - log_k 5.472 - delta_h -135.658 #kJ/mol #15bla/vie - -analytic -2.3671642E+3 -3.1193536E-1 1.486659E+5 8.3634354E+2 -9.1085654E+6 +Na0.6Mg0.6Al1.4Si4O10(OH)2 + 6 H+ + 4 H2O = 1.4 Al+3 + 0.6 Mg+2 + 0.6 Na+ + 4 H4SiO4 + log_k 5.472 + delta_h -135.658 #kJ/mol #15bla/vie + -analytic -2.3671642E3 -3.1193536E-1 1.486659E5 8.3634354E2 -9.1085654E6 + Montmorillonite(MgCa) -Ca0.17Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.170Ca+2 + 0.340Mg+2 + 4H4SiO4 - log_k 4.222 - delta_h -146.668 #kJ/mol #15bla/vie - -analytic -2.3648299E+3 -3.1580182E-1 1.4861699E+5 8.3532612E+2 -9.0862785E+6 +Ca0.17Mg0.34Al1.66Si4O10(OH)2 + 6 H+ + 4 H2O = 1.66 Al+3 + 0.17 Ca+2 + 0.34 Mg+2 + 4 H4SiO4 + log_k 4.222 + delta_h -146.668 #kJ/mol #15bla/vie + -analytic -2.3648299E3 -3.1580182E-1 1.4861699E5 8.3532612E2 -9.0862785E6 + Montmorillonite(MgK) -K0.34Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.340K+ + 0.340Mg+2 + 4H4SiO4 - log_k 2.830 - delta_h -126.865 #kJ/mol #15bla/vie - -analytic -2.3483045E+3 -3.1270489E-1 1.4694997E+5 8.2983827E+2 -9.056946E+6 +K0.34Mg0.34Al1.66Si4O10(OH)2 + 6 H+ + 4 H2O = 1.66 Al+3 + 0.34 K+ + 0.34 Mg+2 + 4 H4SiO4 + log_k 2.83 + delta_h -126.865 #kJ/mol #15bla/vie + -analytic -2.3483045E3 -3.1270489E-1 1.4694997E5 8.2983827E2 -9.056946E6 + Montmorillonite(MgMg) -Mg0.17Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.510Mg+2 + 4H4SiO4 - log_k 3.708 - delta_h -148.028 #kJ/mol #15bla/vie - -analytic -2.3814282E+3 -3.1776702E-1 1.4958186E+5 8.4098328E+2 -9.1364559E+6 +Mg0.17Mg0.34Al1.66Si4O10(OH)2 + 6 H+ + 4 H2O = 1.66 Al+3 + 0.51 Mg+2 + 4 H4SiO4 + log_k 3.708 + delta_h -148.028 #kJ/mol #15bla/vie + -analytic -2.3814282E3 -3.1776702E-1 1.4958186E5 8.4098328E2 -9.1364559E6 + Montmorillonite(MgNa) -Na0.34Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.340Mg+2 + 0.340Na+ + 4H4SiO4 - log_k 3.411 - delta_h -135.953 #kJ/mol #15bla/vie - -analytic -2.3679565E+3 -3.1474933E-1 1.4842879E+5 8.3647775E+2 -9.1055977E+6 +Na0.34Mg0.34Al1.66Si4O10(OH)2 + 6 H+ + 4 H2O = 1.66 Al+3 + 0.34 Mg+2 + 0.34 Na+ + 4 H4SiO4 + log_k 3.411 + delta_h -135.953 #kJ/mol #15bla/vie + -analytic -2.3679565E3 -3.1474933E-1 1.4842879E5 8.3647775E2 -9.1055977E6 + MordeniteB # (Ca) -Ca0.515Al1.03Si4.97O12:3.1H2O + 4.120H+ + 4.780H2O = 1.030Al+3 + 0.515Ca+2 + 4.970H4SiO4 - log_k -2.898 - delta_h -56.278 #kJ/mol #09bla - -analytic -2.3577543E+3 -2.9682032E-1 1.4847577E+5 8.2993876E+2 -9.6241393E+6 +Ca0.515Al1.03Si4.97O12:3.1H2O + 4.12 H+ + 4.78 H2O = 1.03 Al+3 + 0.515 Ca+2 + 4.97 H4SiO4 + log_k -2.898 + delta_h -56.278 #kJ/mol #09bla + -analytic -2.3577543E3 -2.9682032E-1 1.4847577E5 8.2993876E2 -9.6241393E6 + MordeniteJ -Ca0.289Na0.362Al0.94Si5.06O12:3.468H2O + 3.760H+ + 4.772H2O = 0.940Al+3 + 0.289Ca+2 + 0.362Na+ + 5.060H4SiO4 - log_k -4.160 - delta_h -29.442 #kJ/mol #92joh/tas - -analytic -2.3112502E+3 -2.9430315E-1 1.4403365E+5 8.1541676E+2 -9.418252E+6 +Ca0.289Na0.362Al0.94Si5.06O12:3.468H2O + 3.76 H+ + 4.772 H2O = 0.94 Al+3 + 0.289 Ca+2 + 0.362 Na+ + 5.06 H4SiO4 + log_k -4.16 + delta_h -29.442 #kJ/mol #92joh/tas + -analytic -2.3112502E3 -2.9430315E-1 1.4403365E5 8.1541676E2 -9.418252E6 + Muscovite # (ordered) -KAl2(AlSi3)O10(OH)2 + 10H+ = 3Al+3 + 1K+ + 3H4SiO4 - log_k 11.353 - delta_h -253.923 #kJ/mol #06bla/pia - -analytic -2.5862792E+3 -3.7607072E-1 1.5907562E+5 9.2024545E+2 -8.9668534E+6 +KAl2(AlSi3)O10(OH)2 + 10 H+ = 3 Al+3 + K+ + 3 H4SiO4 + log_k 11.353 + delta_h -253.923 #kJ/mol #06bla/pia + -analytic -2.5862792E3 -3.7607072E-1 1.5907562E5 9.2024545E2 -8.9668534E6 + Natrolite -Na2(Al2Si3)O10:2H2O + 8H+ = 2Al+3 + 2Na+ + 3H4SiO4 - log_k 19.326 - delta_h -215.463 #kJ/mol #83joh/flo - -analytic -2.303612E+3 -3.1993458E-1 1.4352482E+5 8.1980235E+2 -8.1431211E+6 +Na2(Al2Si3)O10:2H2O + 8 H+ = 2 Al+3 + 2 Na+ + 3 H4SiO4 + log_k 19.326 + delta_h -215.463 #kJ/mol #83joh/flo + -analytic -2.303612E3 -3.1993458E-1 1.4352482E5 8.1980235E2 -8.1431211E6 + Nepheline -Na(AlSi)O4 + 4H+ = 1Al+3 + 1Na+ + 1H4SiO4 - log_k 14.077 - delta_h -144.506 #kJ/mol #Internal calculation - -analytic -9.7409139E+2 -1.3955693E-1 6.2423687E+4 3.467383E+2 -3.3400695E+6 +Na(AlSi)O4 + 4 H+ = Al+3 + Na+ + H4SiO4 + log_k 14.077 + delta_h -144.506 #kJ/mol #Internal calculation + -analytic -9.7409139E2 -1.3955693E-1 6.2423687E4 3.467383E2 -3.3400695E6 + Oligoclase # defined for elemental release Na0.8Ca0.2Si2.8Al1.2O8 + 8 H2O = 0.8 Na+ + 0.2 Ca+2 + 2.8 H4SiO4 + 1.2 Al(OH)4- @@ -2261,155 +2326,181 @@ Palygorskite # defined for elemental release Mg2Al2Si8O20(OH)2:8H2O + 10 H+ + 2 H2O = 2 Mg+2 + 2 Al+3 + 8 H4SiO4 Paragonite -NaAl2(AlSi3)O10(OH)2 + 10H+ = 3Al+3 + 1Na+ + 3H4SiO4 - log_k 16.804 - delta_h -294.623 #kJ/mol #96rou/hov - -analytic -2.6452559E+3 -3.8247258E-1 1.64246E+5 9.4070011E+2 -9.1107641E+6 +NaAl2(AlSi3)O10(OH)2 + 10 H+ = 3 Al+3 + Na+ + 3 H4SiO4 + log_k 16.804 + delta_h -294.623 #kJ/mol #96rou/hov + -analytic -2.6452559E3 -3.8247258E-1 1.64246E5 9.4070011E2 -9.1107641E6 + Pargasite # Hornblende -Na(Ca2Mg4Al)(Al2Si6)O22(OH)2 + 22H+ = 3Al+3 + 2Ca+2 + 4Mg+2 + 1Na+ + 6H4SiO4 - log_k 104.557 - delta_h -940.614 #kJ/mol #Internal calculation - -analytic -5.7962939E+3 -8.2700886E-1 3.7555969E+5 2.0652064E+3 -1.9772394E+7 +Na(Ca2Mg4Al)(Al2Si6)O22(OH)2 + 22 H+ = 3 Al+3 + 2 Ca+2 + 4 Mg+2 + Na+ + 6 H4SiO4 + log_k 104.557 + delta_h -940.614 #kJ/mol #Internal calculation + -analytic -5.7962939E3 -8.2700886E-1 3.7555969E5 2.0652064E3 -1.9772394E7 + Phlogopite -KMg3(AlSi3)O10(OH)2 + 10H+ = 1Al+3 + 1K+ + 3Mg+2 + 3H4SiO4 - log_k 41.098 - delta_h -353.123 #kJ/mol #92cir/nav - -analytic -2.7194067E+3 -3.8106546E-1 1.7318081E+5 9.69566E+2 -9.4102646E+6 +KMg3(AlSi3)O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Mg+2 + 3 H4SiO4 + log_k 41.098 + delta_h -353.123 #kJ/mol #92cir/nav + -analytic -2.7194067E3 -3.8106546E-1 1.7318081E5 9.69566E2 -9.4102646E6 + Prehnite -Ca2Al2Si3O10(OH)2 + 10H+ = 2Al+3 + 2Ca+2 + 3H4SiO4 - log_k 32.596 - delta_h -339.617 #kJ/mol #98cha/kru - -analytic -2.6255465E+3 -3.8041883E-1 1.6586587E+5 9.3642007E+2 -9.0549681E+6 +Ca2Al2Si3O10(OH)2 + 10 H+ = 2 Al+3 + 2 Ca+2 + 3 H4SiO4 + log_k 32.596 + delta_h -339.617 #kJ/mol #98cha/kru + -analytic -2.6255465E3 -3.8041883E-1 1.6586587E5 9.3642007E2 -9.0549681E6 + Pyrophyllite -Al2Si4O10(OH)2 + 6H+ + 4H2O = 2Al+3 + 4H4SiO4 - log_k -0.418 - delta_h -128.924 #kJ/mol #95rob/hem - -analytic -2.3595061E+3 -3.237303E-1 1.4585394E+5 8.3524091E+2 -8.9193526E+6 +Al2Si4O10(OH)2 + 6 H+ + 4 H2O = 2 Al+3 + 4 H4SiO4 + log_k -0.418 + delta_h -128.924 #kJ/mol #95rob/hem + -analytic -2.3595061E3 -3.237303E-1 1.4585394E5 8.3524091E2 -8.9193526E6 + Pyrrhotite(Hx) # Pyrrhotite -FeS + 1H+ = 1Fe+2 + 1HS- - log_k -3.679 - delta_h -10.009 #kJ/mol #05wal/pel - -analytic -1.1321823E+3 -1.8235764E-1 6.1304821E+4 4.1103628E+2 -3.5403537E+6 +FeS + H+ = Fe+2 + HS- + log_k -3.679 + delta_h -10.009 #kJ/mol #05wal/pel + -analytic -1.1321823E3 -1.8235764E-1 6.1304821E4 4.1103628E2 -3.5403537E6 + Pyrrhotite(Mc) # Pyrrhotite -FeS + 1H+ = 1Fe+2 + 1HS- - log_k -3.679 - delta_h -10.009 #kJ/mol #05wal/pel - -analytic -1.1321823E+3 -1.8235764E-1 6.1304821E+4 4.1103628E+2 -3.5403537E+6 +FeS + H+ = Fe+2 + HS- + log_k -3.679 + delta_h -10.009 #kJ/mol #05wal/pel + -analytic -1.1321823E3 -1.8235764E-1 6.1304821E4 4.1103628E2 -3.5403537E6 + Rhyolite # a mixture of minerals, defined for elemental release... Na0.078K0.046Al0.26Si1.23O2.912 + 3.048 H2O = 0.136 H+ + 0.078 Na+ + 0.046 K+ + 0.26 Al(OH)4- + 1.23 H4SiO4 Riebeckite -Na2(Fe3Fe2)Si8O22(OH)2 + 14H+ + 8H2O = 3Fe+2 + 2Na+ + 8H4SiO4 + 2Fe+3 - log_k 9.199 - delta_h -197.377 #kJ/mol #98hol/pow - -analytic -5.0079102E+3 -6.7170777E-1 3.0608951E+5 1.7785742E+3 -1.8686839E+7 +Na2(Fe3Fe2)Si8O22(OH)2 + 14 H+ + 8 H2O = 3 Fe+2 + 2 Na+ + 8 H4SiO4 + 2 Fe+3 + log_k 9.199 + delta_h -197.377 #kJ/mol #98hol/pow + -analytic -5.0079102E3 -6.7170777E-1 3.0608951E5 1.7785742E3 -1.8686839E7 + Saponite(Ca) -Ca0.17Mg3Al0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 0.170Ca+2 + 3Mg+2 + 3.660H4SiO4 - log_k 29.355 - delta_h -262.766 #kJ/mol #15bla/vie - -analytic -2.5667428E+3 -3.4039957E-1 1.6475488E+5 9.099285E+2 -9.472597E+6 +Ca0.17Mg3Al0.34Si3.66O10(OH)2 + 7.36 H+ + 2.64 H2O = 0.34 Al+3 + 0.17 Ca+2 + 3 Mg+2 + 3.66 H4SiO4 + log_k 29.355 + delta_h -262.766 #kJ/mol #15bla/vie + -analytic -2.5667428E3 -3.4039957E-1 1.6475488E5 9.099285E2 -9.472597E6 + Saponite(FeCa) -Ca0.17Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 0.170Ca+2 + 1Fe+2 + 2Mg+2 + 3.660H4SiO4 - log_k 26.569 - delta_h -250.636 #kJ/mol #15bla/vie - -analytic -2.5356344E+3 -3.373844E-1 1.6236385E+5 8.9871835E+2 -9.386812E+6 +Ca0.17Mg2FeAl0.34Si3.66O10(OH)2 + 7.36 H+ + 2.64 H2O = 0.34 Al+3 + 0.17 Ca+2 + Fe+2 + 2 Mg+2 + 3.66 H4SiO4 + log_k 26.569 + delta_h -250.636 #kJ/mol #15bla/vie + -analytic -2.5356344E3 -3.373844E-1 1.6236385E5 8.9871835E2 -9.386812E6 + Saponite(FeK) -K0.34Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 1Fe+2 + 0.340K+ + 2Mg+2 + 3.660H4SiO4 - log_k 25.398 - delta_h -232.093 #kJ/mol #15bla/vie - -analytic -2.515955E+3 -3.3384661E-1 1.6058454E+5 8.9209651E+2 -9.3470003E+6 +K0.34Mg2FeAl0.34Si3.66O10(OH)2 + 7.36 H+ + 2.64 H2O = 0.34 Al+3 + Fe+2 + 0.34 K+ + 2 Mg+2 + 3.66 H4SiO4 + log_k 25.398 + delta_h -232.093 #kJ/mol #15bla/vie + -analytic -2.515955E3 -3.3384661E-1 1.6058454E5 8.9209651E2 -9.3470003E6 + Saponite(FeMg) -Mg0.17Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 1Fe+2 + 2.170Mg+2 + 3.660H4SiO4 - log_k 26.022 - delta_h -251.806 #kJ/mol #15bla/vie - -analytic -2.5507675E+3 -3.3914471E-1 1.6323608E+5 9.0384868E+2 -9.4321235E+6 +Mg0.17Mg2FeAl0.34Si3.66O10(OH)2 + 7.36 H+ + 2.64 H2O = 0.34 Al+3 + Fe+2 + 2.17 Mg+2 + 3.66 H4SiO4 + log_k 26.022 + delta_h -251.806 #kJ/mol #15bla/vie + -analytic -2.5507675E3 -3.3914471E-1 1.6323608E5 9.0384868E2 -9.4321235E6 + Saponite(FeNa) -Na0.34Mg2FeAl0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 1Fe+2 + 2Mg+2 + 0.340Na+ + 3.660H4SiO4 - log_k 25.896 - delta_h -240.711 #kJ/mol #15bla/vie - -analytic -2.5368817E+3 -3.3606965E-1 1.6211086E+5 8.9919435E+2 -9.3999007E+6 +Na0.34Mg2FeAl0.34Si3.66O10(OH)2 + 7.36 H+ + 2.64 H2O = 0.34 Al+3 + Fe+2 + 2 Mg+2 + 0.34 Na+ + 3.66 H4SiO4 + log_k 25.896 + delta_h -240.711 #kJ/mol #15bla/vie + -analytic -2.5368817E3 -3.3606965E-1 1.6211086E5 8.9919435E2 -9.3999007E6 + Saponite(K) -K0.33Mg3Al0.33Si3.67O10(OH)2 + 7.320H+ + 2.680H2O = 0.330Al+3 + 0.330K+ + 3Mg+2 + 3.670H4SiO4 - log_k 27.430 - delta_h -239.483 #kJ/mol #15bla/vie - -analytic -2.544416E+3 -3.3629993E-1 1.6263915E+5 9.0231366E+2 -9.4312976E+6 +K0.33Mg3Al0.33Si3.67O10(OH)2 + 7.32 H+ + 2.68 H2O = 0.33 Al+3 + 0.33 K+ + 3 Mg+2 + 3.67 H4SiO4 + log_k 27.43 + delta_h -239.483 #kJ/mol #15bla/vie + -analytic -2.544416E3 -3.3629993E-1 1.6263915E5 9.0231366E2 -9.4312976E6 + Saponite(Mg) -Mg0.17Mg3Al0.34Si3.66O10(OH)2 + 7.360H+ + 2.640H2O = 0.340Al+3 + 3.170Mg+2 + 3.660H4SiO4 - log_k 28.810 - delta_h -263.946 #kJ/mol #15bla/vie - -analytic -2.5818719E+3 -3.4215988E-1 1.6562747E+5 9.1505763E+2 -9.5179085E+6 +Mg0.17Mg3Al0.34Si3.66O10(OH)2 + 7.36 H+ + 2.64 H2O = 0.34 Al+3 + 3.17 Mg+2 + 3.66 H4SiO4 + log_k 28.81 + delta_h -263.946 #kJ/mol #15bla/vie + -analytic -2.5818719E3 -3.4215988E-1 1.6562747E5 9.1505763E2 -9.5179085E6 + Saponite(Na) -Na0.33Mg3Al0.33Si3.67O10(OH)2 + 7.320H+ + 2.680H2O = 0.330Al+3 + 3Mg+2 + 0.330Na+ + 3.670H4SiO4 - log_k 27.971 - delta_h -248.219 #kJ/mol #15bla/vie - -analytic -2.5647603E+3 -3.3846001E-1 1.6414122E+5 9.0921188E+2 -9.482682E+6 +Na0.33Mg3Al0.33Si3.67O10(OH)2 + 7.32 H+ + 2.68 H2O = 0.33 Al+3 + 3 Mg+2 + 0.33 Na+ + 3.67 H4SiO4 + log_k 27.971 + delta_h -248.219 #kJ/mol #15bla/vie + -analytic -2.5647603E3 -3.3846001E-1 1.6414122E5 9.0921188E2 -9.482682E6 + Saponite(SapCa) -(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.055)O10(OH)2 + 7.724H+ + 2.276H2O = 0.397Al+3 + 0.038Ca+2 + 0.034Fe+3 + 0.021K+ + 2.949Mg+2 + 0.394Na+ + 3.569H4SiO4 + 0.021Fe+2 - log_k 31.473 - delta_h -277.172 #kJ/mol #13gai/bla - -analytic -2.5790231E+3 -3.508959E-1 1.6429225E+5 9.168404E+2 -9.2969386E+6 +(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.055)O10(OH)2 + 7.724 H+ + 2.276 H2O = 0.397 Al+3 + 0.038 Ca+2 + 0.034 Fe+3 + 0.021 K+ + 2.949 Mg+2 + 0.394 Na+ + 3.569 H4SiO4 + 0.021 Fe+2 + log_k 31.473 + delta_h -277.172 #kJ/mol #13gai/bla + -analytic -2.5790231E3 -3.508959E-1 1.6429225E5 9.168404E2 -9.2969386E6 + Scolecite -CaAl2Si3O10:3H2O + 8H+ = 2Al+3 + 1Ca+2 + 3H4SiO4 + 1H2O - log_k 16.647 - delta_h -233.213 #kJ/mol #83joh/flo - -analytic -2.3692738E+3 -3.4026162E-1 1.4623007E+5 8.4431312E+2 -8.2035956E+6 +CaAl2Si3O10:3H2O + 8 H+ = 2 Al+3 + Ca+2 + 3 H4SiO4 + H2O + log_k 16.647 + delta_h -233.213 #kJ/mol #83joh/flo + -analytic -2.3692738E3 -3.4026162E-1 1.4623007E5 8.4431312E2 -8.2035956E6 + Smectite # (MX80) -Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2 + 7.048H+ + 2.952H2O = 1.860Al+3 + 0.009Ca+2 + 0.173Fe+3 + 0.024K+ + 0.214Mg+2 + 0.409Na+ + 3.738H4SiO4 + 0.035Fe+2 - log_k 5.278 - delta_h -175.308 #kJ/mol #12gai/bla - -analytic -2.4267042E+3 -3.3712249E-1 1.5038583E+5 8.6021197E+2 -8.9284687E+6 +Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2 + 7.048 H+ + 2.952 H2O = 1.86 Al+3 + 0.009 Ca+2 + 0.173 Fe+3 + 0.024 K+ + 0.214 Mg+2 + 0.409 Na+ + 3.738 H4SiO4 + 0.035 Fe+2 + log_k 5.278 + delta_h -175.308 #kJ/mol #12gai/bla + -analytic -2.4267042E3 -3.3712249E-1 1.5038583E5 8.6021197E2 -8.9284687E6 + Smectite(MX80:3.989H2O) -Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2:3.989H2O + 7.048H+ = 1.860Al+3 + 0.009Ca+2 + 0.173Fe+3 + 0.024K+ + 0.214Mg+2 + 0.409Na+ + 3.738H4SiO4 + 0.035Fe+2 + 1.037H2O - log_k 1.774 - delta_h -148.524 #kJ/mol #12gai/bla - -analytic -2.3838609E+3 -3.2232449E-1 1.4844358E+5 8.4261556E+2 -8.9910004E+6 +Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2:3.989H2O + 7.048 H+ = 1.86 Al+3 + 0.009 Ca+2 + 0.173 Fe+3 + 0.024 K+ + 0.214 Mg+2 + 0.409 Na+ + 3.738 H4SiO4 + 0.035 Fe+2 + 1.037 H2O + log_k 1.774 + delta_h -148.524 #kJ/mol #12gai/bla + -analytic -2.3838609E3 -3.2232449E-1 1.4844358E5 8.4261556E2 -8.9910004E6 + Smectite(MX80:5.189H2O) -Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2:5.189H2O + 7.048H+ = 1.860Al+3 + 0.009Ca+2 + 0.173Fe+3 + 0.024K+ + 0.214Mg+2 + 0.409Na+ + 3.738H4SiO4 + 0.035Fe+2 + 2.237H2O - log_k 1.435 - delta_h -140.430 #kJ/mol #12gai/bla - -analytic -2.3706061E+3 -3.2008903E-1 1.4737914E+5 8.3812012E+2 -8.9524821E+6 +Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.208)O10(OH)2:5.189H2O + 7.048 H+ = 1.86 Al+3 + 0.009 Ca+2 + 0.173 Fe+3 + 0.024 K+ + 0.214 Mg+2 + 0.409 Na+ + 3.738 H4SiO4 + 0.035 Fe+2 + 2.237 H2O + log_k 1.435 + delta_h -140.43 #kJ/mol #12gai/bla + -analytic -2.3706061E3 -3.2008903E-1 1.4737914E5 8.3812012E2 -8.9524821E6 + Spodumene # from core10.dat - LiAlSi2O6 + 4 H+ + 2 H2O = Al+3 + Li+ + 2 H4SiO4 - log_k 6.9972 - -delta_H -89.1817 - -analytic -9.8111 2.1191e-3 9.6920e3 -3.0484 -7.8822e5 - -Vm 58.37 +LiAlSi2O6 + 4 H+ + 2 H2O = Al+3 + Li+ + 2 H4SiO4 + log_k 6.9972 + delta_h -89.1817 + -analytic -9.8111 2.1191e-3 9.692e3 -3.0484 -7.8822e5 + -Vm 58.37 + Staurolite -Fe2Al9Si4O23(OH) + 31H+ = 9Al+3 + 2Fe+2 + 4H4SiO4 + 8H2O - log_k 216.340 - delta_h -1956.484 #kJ/mol #87woo/gar - -analytic -6.5297334E+3 -1.0061427E+0 4.5225123E+5 2.3281295E+3 -2.0588442E+7 +Fe2Al9Si4O23(OH) + 31 H+ = 9 Al+3 + 2 Fe+2 + 4 H4SiO4 + 8 H2O + log_k 216.34 + delta_h -1956.484 #kJ/mol #87woo/gar + -analytic -6.5297334E3 -1.0061427 4.5225123E5 2.3281295E3 -2.0588442E7 + Stilbite -NaCa2(Al5Si13)O36:16H2O + 20H+ = 5Al+3 + 2Ca+2 + 1Na+ + 13H4SiO4 - log_k 23.044 - delta_h -403.823 #kJ/mol #01fri/neu - -analytic -7.4700792E+3 -1.0099722E+0 4.6170528E+5 2.6510812E+3 -2.7934606E+7 +NaCa2(Al5Si13)O36:16H2O + 20 H+ = 5 Al+3 + 2 Ca+2 + Na+ + 13 H4SiO4 + log_k 23.044 + delta_h -403.823 #kJ/mol #01fri/neu + -analytic -7.4700792E3 -1.0099722 4.6170528E5 2.6510812E3 -2.7934606E7 + Thomsonite # defined for elemental release -Na0.5CaAl2.5Si2.5O10:3H2O + 10H+ = 2.5 Al+3 + 0.5 Na+ + Ca+2 + 2.5 H4SiO4 + 3 H2O +Na0.5CaAl2.5Si2.5O10:3H2O + 10 H+ = 2.5 Al+3 + 0.5 Na+ + Ca+2 + 2.5 H4SiO4 + 3 H2O Tourmaline # defined for elemental release NaFe1.5Mg1.5Al6B3Si6O27(OH)4 + 26 H2O + H+ = Na+ + 1.5 Fe+2 + 1.5 Mg+2 + 6 Al(OH)4- + 3 H3BO3 + 6 H4SiO4 Tremolite -(Ca2Mg5)Si8O22(OH)2 + 14H+ + 8H2O = 2Ca+2 + 5Mg+2 + 8H4SiO4 - log_k 67.281 - delta_h -502.247 #kJ/mol #95rob/hem - -analytic -5.0977019E+3 -6.8545317E-1 3.2680746E+5 1.8129659E+3 -1.8919407E+7 +(Ca2Mg5)Si8O22(OH)2 + 14 H+ + 8 H2O = 2 Ca+2 + 5 Mg+2 + 8 H4SiO4 + log_k 67.281 + delta_h -502.247 #kJ/mol #95rob/hem + -analytic -5.0977019E3 -6.8545317E-1 3.2680746E5 1.8129659E3 -1.8919407E7 + # Uraninite # UO2 + 4 H+ = U+4 + 2 H2O # log_k -3.490 # delta_h -18.630 kcal -Wollastonite -CaSiO3 + 2H+ + 1H2O = 1Ca+2 + 1H4SiO4 - log_k 14.047 - delta_h -85.986 #kJ/mol #78hel/del,92ajoh - -analytic -6.3184784E+2 -8.6944016E-2 4.1722732E+4 2.2563038E+2 -2.3494013E+6 -Zoisite -Ca2Al3Si3O12(OH) + 13H+ = 3Al+3 + 2Ca+2 + 3H4SiO4 + 1H2O - log_k 43.848 - delta_h -485.113 #kJ/mol #01sme/fra - -analytic -3.1722373E+3 -4.6912132E-1 2.0150433E+5 1.1315082E+3 -1.0643978E+7 +Wollastonite +CaSiO3 + 2 H+ + H2O = Ca+2 + H4SiO4 + log_k 14.047 + delta_h -85.986 #kJ/mol #78hel/del,92ajoh + -analytic -6.3184784E2 -8.6944016E-2 4.1722732E4 2.2563038E2 -2.3494013E6 + +Zoisite +Ca2Al3Si3O12(OH) + 13 H+ = 3 Al+3 + 2 Ca+2 + 3 H4SiO4 + H2O + log_k 43.848 + delta_h -485.113 #kJ/mol #01sme/fra + -analytic -3.1722373E3 -4.6912132E-1 2.0150433E5 1.1315082E3 -1.0643978E7 RATE_PARAMETERS_PK # Acid Neutral Base @@ -2673,10 +2764,10 @@ Montmorillonite -end END -# Example input files for KINETICS calculations -# -# compare Albite kinetics using rates from the compilations -# ========================================================= +# # Example input files for KINETICS calculations +# # +# # compare Albite kinetics using rates from the compilations +# # ========================================================= # KINETICS 1 # Albite_PK @@ -2743,8 +2834,8 @@ END # 50 i = step_no : plot_xy ph(i), lk(i), line_width = 0, color = Black, y_axis = 2, symbol_size = 10, symbol = Circle # END -# compare rates for calcite dissolution -# ===================================== +# # compare rates for calcite dissolution +# # ===================================== # USER_GRAPH 1; -active false @@ -2786,8 +2877,8 @@ END # USER_GRAPH 2; -headings h Plummer.Wigley.Parkhurst # END -# compare rates for quartz dissolution -# ===================================== +# # compare rates for quartz dissolution +# # ===================================== # USER_GRAPH 2; -active false # SOLUTION 1 @@ -2854,8 +2945,8 @@ END # -headings H Rimstidt.et.al._NaCl # END -# Example input file for calculating montmorillonite dissolution -# ============================================================== +# # Example input file for calculating montmorillonite dissolution +# # ============================================================== # USER_GRAPH 3; -active false @@ -2961,7 +3052,7 @@ END # -cvode true # INCREMENTAL_REACTIONS true # USER_GRAPH 4 - # -headings time Na K Mg Ca + # -headings time Na K Mg Ca mm_diss # -axis_titles "Time / days" "Molality" "Montmorillonite dissolved / (mmol/kgw)" # -axis_scale x_axis auto auto auto auto log # -axis_scale y_axis auto auto auto auto log From 5faf092bf80d8cfa4561b05293506bc1469694a3 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Thu, 16 May 2024 09:32:24 -0600 Subject: [PATCH 28/57] Tony revisions to phreeqc_rates.dat and rate_xmpls --- phreeqc_rates.dat | 207 ++++++++++++++++++++++++++-------------------- 1 file changed, 116 insertions(+), 91 deletions(-) diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat index d37b379d..6dfc1de9 100644 --- a/phreeqc_rates.dat +++ b/phreeqc_rates.dat @@ -1569,6 +1569,7 @@ SURFACE_SPECIES Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22 Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69 + MEAN_GAMMAS CaCl2 Ca+2 1 Cl- 2 CaSO4 Ca+2 1 SO4-2 1 @@ -1894,6 +1895,7 @@ Pyrolusite 110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME 200 SAVE moles * SOLN_VOL -end + # # Additional definition of PHASES, RATE parameters, and RATES examples # @@ -2676,98 +2678,21 @@ Sepiolite -11 5.89E-03 50.2 0.25 -13.2 8.00E-07 Spodumene -5.38 4.90E+02 46.1 0.5 -8.95 5.40E+06 89.5 0 0 0 0 Talc -11.1 4.42E-03 50.2 0.36 -12.9 1.56E-06 40.7 0 0 0 0 Wollastonite -6.97 700 56 0.4 0 0 0 -7.81 200 52 0.15 -# -# Example RATES definitions for Albite -# -RATES -Albite_PK # Palandri and Kharaka, 2004 -5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent -10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END -20 rate = RATE_PK("Albite") -30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 -40 SAVE area * rate * affinity * TIME --end -Albite_Svd # Sverdrup, 2019 -5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent -10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END -20 rate = RATE_SVD("Albite") -30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 -40 SAVE area * rate * affinity * TIME --end - -Albite_Hermanska # -5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent -10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END -20 rate = RATE_HERMANSKA("Albite") -30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 -40 SAVE area * rate * affinity * TIME --end -# -# Example RATES definition for Calcite -# -Calcite_PK # Palandri and Kharaka, 2004 -5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent -10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("calcite") : if affinity < parm(1) then SAVE 0 : END -20 rate = RATE_PK("calcite") -30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 -40 SAVE area * rate * affinity * TIME --end -# -# Example RATES definitions for Quartz -# -Quartz_PK # Palandri and Kharaka, 2004 -5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent -10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END -20 rate = RATE_PK("Quartz") -30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 -40 SAVE area * rate * affinity * TIME --end - -Quartz_Svd # Sverdrup, 2019 -5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent -10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END -20 rate = RATE_SVD("Quartz") -30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 -40 SAVE area * rate * affinity * TIME --end - -Quartz_Hermanska # -5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent -10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END -20 rate = RATE_HERMANSKA("Quartz") -30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 -40 SAVE area * rate * affinity * TIME --end - -Quartz_Rimstidt_Barnes -#1 rem Specific rate k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol, Rimstidt and Barnes, 1980, GCA 44, 1683 -5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent -10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END -20 rate = 10^-(13.7 + 4700 * (1 / 298 - 1 / TK)) * (1 + 1500*tot("Na")) # salt correction, Dove and Rimstidt, MSA Rev. 29, 259 -30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 -40 SAVE area * rate * affinity * TIME --end -# -# Example RATES definition for Montmorillonite, a solid solution with exchangeable cations reacting fast; their ratios are related to the changing solution composition and their amounts are connected to the kinetic reacting TOT layer. -# -# The affinity is related to a solid soution member, given by the fraction of the exchangeable cation (here Na+). The exchange species are defined in the (example) input file, below. -# -Montmorillonite -5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent -7 f_Na = (mol("Na0.34X_montm_mg") / tot("X_montm_mg")) -# 7 f_Na = (mol("NaX") / tot("X")) # when running with the default X exchange -10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Montmorillonite(MgNa)") / f_Na -20 rate = RATE_HERMANSKA("Montmorillonite") / f_Na -30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 -40 SAVE area * rate * affinity * TIME --end -END - -# # Example input files for KINETICS calculations +# # Example input files with RATES for KINETICS calculations # # # # compare Albite kinetics using rates from the compilations + # # for the PARMS, see https://www.hydrochemistry.eu/exmpls/kin_silicates.html # # ========================================================= +# +# RATES +# Albite_PK # Palandri and Kharaka, 2004 +# 5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent +# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END +# 20 rate = RATE_PK("Albite") +# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 +# 40 SAVE area * rate * affinity * TIME +# -end # KINETICS 1 # Albite_PK @@ -2803,6 +2728,15 @@ END # INCLUDE$ kinetic_rates_pH.inc # END +# RATES +# Albite_Svd # Sverdrup, 2019 +# 5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent +# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END +# 20 rate = RATE_SVD("Albite") +# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 +# 40 SAVE area * rate * affinity * TIME +# -end + # KINETICS 1 # Albite_Svd # -formula NaAlSi3O8; -parms 0 1 20 0.67 # roughness = 20 @@ -2811,12 +2745,21 @@ END # END # KINETICS 1 -# Albite +# Albite # from Sverdrup and Warfvinge, 1995 # -formula NaAlSi3O8; -parms 1 20 # roughness = 20 # USER_GRAPH 1; -headings pH Sverdup`95*20 # INCLUDE$ kinetic_rates_pH.inc # END +# RATES +# Albite_Hermanska # 2022 +# 5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent +# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END +# 20 rate = RATE_HERMANSKA("Albite") +# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 +# 40 SAVE area * rate * affinity * TIME +# -end + # KINETICS 1 # Albite_Hermanska # -formula NaAlSi3O8; -parms 0 1 1 0.67 @@ -2835,10 +2778,21 @@ END # END # # compare rates for calcite dissolution +# # of Palandri and Kharaka, 2004 and Plummer, Wigley and Parkhurst, 1978 +# # at different initial CO2 concentrations. # # ===================================== # USER_GRAPH 1; -active false +# RATES +# Calcite_PK # Palandri and Kharaka, 2004 +# 5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent +# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("calcite") : if affinity < parm(1) then SAVE 0 : END +# 20 rate = RATE_PK("calcite") +# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 +# 40 SAVE area * rate * affinity * TIME +# -end + # SOLUTION 1 # pH 7 charge; C(4) 1 CO2(g) -2.5 # KINETICS 1 @@ -2878,9 +2832,20 @@ END # END # # compare rates for quartz dissolution +# # and the effect of NaCl # # ===================================== # USER_GRAPH 2; -active false + +# RATES +# Quartz_PK # Palandri and Kharaka, 2004 +# 5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent +# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END +# 20 rate = RATE_PK("Quartz") +# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 +# 40 SAVE area * rate * affinity * TIME +# -end + # SOLUTION 1 # pH 7 charge # KINETICS 1 @@ -2894,6 +2859,15 @@ END # 10 graph_x total_time / 3.15e7 : graph_sy tot("Si") * 1e3 # END +# RATES +# Quartz_Hermanska # +# 5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent +# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END +# 20 rate = RATE_HERMANSKA("Quartz") +# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 +# 40 SAVE area * rate * affinity * TIME +# -end + # USE solution 1 # KINETICS 1 # Quartz_Hermanska @@ -2904,6 +2878,15 @@ END # -headings H Hermanska # END +# RATES +# Quartz_Svd # Sverdrup, 2019 +# 5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent +# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END +# 20 rate = RATE_SVD("Quartz") +# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 +# 40 SAVE area * rate * affinity * TIME +# -end + # USE solution 1 # KINETICS 1 # Quartz_Svd @@ -2914,6 +2897,16 @@ END # -headings H Sverdup # END +# RATES +# Quartz_Rimstidt_Barnes +# #1 rem Specific rate k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol, Rimstidt and Barnes, 1980, GCA 44, 1683 +# 5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent +# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END +# 20 rate = 10^-(13.7 + 4700 * (1 / 298 - 1 / TK)) * (1 + 1500*tot("Na")) # salt correction, Dove and Rimstidt, MSA Rev. 29, 259 +# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 +# 40 SAVE area * rate * affinity * TIME +# -end + # USE solution 1 # KINETICS 1 # Quartz_Rimstidt_Barnes @@ -2945,11 +2938,43 @@ END # -headings H Rimstidt.et.al._NaCl # END -# # Example input file for calculating montmorillonite dissolution -# # ============================================================== +# # Example input file for calculating kinetic dissolution of Montmorillonite, +# # a solid solution with exchangeable cations reacting fast; +# # their ratios are related to the changing solution composition, +# # and their amounts are connected to the kinetic reacting TOT layer. +# # +# # The affinity is related to a solid solution member, given by the fraction of the +# # exchangeable cation (here Na+ or Ca+2). For the Gapon exchange formula, +# # the exchange species and their log_k`s are from the solid solution members in ThermoddemV1 +# # For the Gaines Thomas formula, the Mg+2 and Ca+2 species are redefined. +# # It also shows how the default X exchanger can be invkoed. +# # # ============================================================== # USER_GRAPH 3; -active false +# RATES +# Montmorillonite +# 5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent +# # Gapon and Gaines-Tomas exchange formulas +# 7 f_Na = (mol("Na0.34X_montm_mg") / tot("X_montm_mg")) +# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Montmorillonite(MgNa)") / f_Na +# 20 rate = RATE_HERMANSKA("Montmorillonite") / f_Na + +# # # Gapon, with Ca as exchange species... +# # 7 f_Ca = (mol("Ca0.17X_montm_mg") / tot("X_montm_mg")) +# # # use SR("Montmorillonite(Mgca)") +# # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Montmorillonite(MgCa)") / f_Ca +# # 20 rate = RATE_HERMANSKA("Montmorillonite") / f_Ca + +# # # Gaines-Thomas exchange formula, with Ca as exchange species, uncomment the Gaines-Thomas EXCHANGE_SPECIES +# # 7 f_Ca = (mol("Ca0.34X_montm_mg2") / 2 / tot("X_montm_mg")) : ex = 0.5 +# # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Montmorillonite(MgCa)") / f_Ca^ex +# # 20 rate = RATE_HERMANSKA("Montmorillonite") / f_Ca^ex + +# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 +# 40 SAVE area * rate * affinity * TIME +# -end + # EXCHANGE_MASTER_SPECIES # X_montm_mg X_montm_mg-0.34 # EXCHANGE_SPECIES From 1693e0c18822f97cc1a2972b15c96f092f828849 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Sat, 18 May 2024 04:22:10 -0600 Subject: [PATCH 29/57] New version from Tony --- sit.dat | 27106 ++++++++++++++++++++++++++---------------------------- 1 file changed, 13039 insertions(+), 14067 deletions(-) diff --git a/sit.dat b/sit.dat index 596a0d32..adc5ecda 100644 --- a/sit.dat +++ b/sit.dat @@ -1,15343 +1,14315 @@ # PHREEQC database -# Thermodynamic database ANDRA/RWM - THERMOCHIMIE-TDB (www.thermochimie-tdb.com) -# Version 9b0 -# Nom : ThermoChimie project -# BDD Date: 10/8/2015 -# Comment: no comment - -# NAMED_EXPRESSIONS - -# -# formation of O2 from H2O -# 2H2O = O2 + 4H+ + 4e- -# -# Log_K_O2 -# log_k -85.980 -# delta_H 559.526 kJ/mol -# -# -analytic 1.20446E+1 0E+0 -2.9226E+4 0E+0 0E+0 +# Thermodynamic database ANDRA - NWS - ONDRAF THERMO_CHIMIE (www.thermochimie-tdb.com) +# Version 12a +# Name : ThermoChimie project +# Database date: 22/08/2023 0:00:00 +# Generated by XCheck Tool v5.2.0 +# Comment: SOLUTION_MASTER_SPECIES - -#element species alk gfw_formula element_gfw -E e- 0 0 0 -Acetate Acetate- 0 Acetate 59.01 -Adipate Adipate-2 0 Adipate 144.07 -Ag Ag+ 0 Ag 107.8682 -Al Al+3 0 Al 26.9815 -Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05 -Am Am+3 0 Am 243 -Am(+2) Am+2 0 Am 243 -Am(+3) Am+3 0 Am 243 -Am(+4) Am+4 0 Am 243 -Am(+5) AmO2+ 0 Am 243 -Am(+6) AmO2+2 0 Am 243 -As AsO4-3 0 As 74.9216 -As(+3) H3(AsO3) 0 As 74.9216 -As(+5) AsO4-3 2 As 74.9216 -B B(OH)4- 1 B 10.811 -Ba Ba+2 0 Ba 137.327 -Br Br- 0 Br 79.904 -C CO3-2 2 CO3 12.011 -C(+4) CO3-2 2 CO3 12.011 -C(-4) CH4 0 CH4 12.011 -Ca Ca+2 0 Ca 40.078 -Cd Cd+2 0 Cd 112.411 -Cit Cit-3 0 Cit 189.1013 -Cl Cl- 0 Cl 35.4527 -Cm Cm+3 0 Cm 247 -Cn Cn- 0 Cn 26.018 -Co Co+2 0 Co 58.9332 -Cr CrO4-2 0 CrO4 51.9961 -Cr(+2) Cr+2 0 Cr 51.9961 -Cr(+3) Cr+3 -1 Cr 51.9961 -Cr(+6) CrO4-2 1 CrO4 51.9961 -Cs Cs+ 0 Cs 132.9054 -Cu Cu+2 0 Cu 63.546 -Cu(+1) Cu+ 0 Cu 63.546 -Cu(+2) Cu+2 0 Cu 63.546 -Edta Edta-4 0 Edta 288.2134 -Eu Eu+3 0 Eu 151.965 -Eu(+2) Eu+2 0 Eu 151.965 -Eu(+3) Eu+3 0 Eu 151.965 -F F- 0 F 18.9984 -Fe Fe+2 0 Fe 55.847 -Fe(+2) Fe+2 0 Fe 55.847 -Fe(+3) Fe+3 0 Fe 55.847 -Glu HGlu- 0 Glu 195.1459 -H H+ -1 H 1.0079 -H(+1) H+ -1 H 1.0079 -H(0) H2 0 H 1.0079 -Hf Hf+4 -4 Hf 178.49 -Hg Hg+2 0 Hg 200.59 -Hg(+2) Hg+2 0 Hg 200.59 -Hg(+1) Hg2+2 0 Hg2 401.18 -Ho Ho+3 0 Ho 164.9303 -I I- 0 I 126.9045 -I(+5) IO3- 0 I 126.9045 -I(-1) I- 0 I 126.9045 -Isa HIsa- 0 HIsa 180.1548 -K K+ 0 K 39.0983 -Li Li+ 0 Li 6.941 -Malonate Malonate-2 0 Malonate 63.99 -Mg Mg+2 0 Mg 24.305 -Mn Mn+2 0 Mn 54.938 -Mo MoO4-2 0 Mo 95.94 -N NO3- 0 N 14.0067 -N(+5) NO3- 0 N 14.0067 -N(-3) NH3 1 N 14.0067 -Na Na+ 0 Na 22.9898 -Nb Nb(OH)6- 0 Nb 92.9064 -Ni Ni+2 0 Ni 58.69 -Np NpO2+2 0 Np 237.048 -Np(+3) Np+3 0 Np 237.048 -Np(+4) Np+4 0 Np 237.048 -Np(+5) NpO2+ 0 Np 237.048 -Np(+6) NpO2+2 0 Np 237.048 -Nta Nta-3 0 Nta 188.1165 -O H2O 0 O 15.999 -O(0) O2 0 O 15.9994 -O(-2) H2O 0 O 15.9994 -Ox Ox-2 0 Ox 88.0196 -P H2(PO4)- 1 P 30.9738 -Pa Pa+4 0 Pa 231.0359 -Pa(+4) Pa+4 0 Pa 231.0359 -Pa(+5) PaO2+ 0 Pa 231.0359 -Pb Pb+2 0 Pb 207.2 -Pd Pd+2 -2 Pd 106.42 -Phthalat Phthalat-2 0 Phthalat 164.084 -Pu PuO2+2 0 Pu 244 -Pu(+3) Pu+3 0 Pu 244 -Pu(+4) Pu+4 0 Pu 244 -Pu(+5) PuO2+ 0 Pu 244 -Pu(+6) PuO2+2 0 Pu 244 -Pyrophos Pyrophos-4 0 Pyrophos 173.95 -Ra Ra+2 0 Ra 226.025 -Rb Rb+ 0 Rb 85.4678 -S SO4-2 0 SO4 32.066 -S(+2) S2O3-2 0 S 32.066 -S(+3) S2O4-2 0 S2O4-2 128.128 -S(+4) SO3-2 0 S 32.066 -S(+6) SO4-2 0 SO4 32.066 -S(-2) HS- 1 S 32.066 -Sb Sb(OH)3 0 Sb 121.76 -Sb(+3) Sb(OH)3 0 Sb 121.76 -Sb(+5) Sb(OH)5 0 Sb 121.76 -Scn Scn- 0 Scn 58.084 -Se SeO4-2 0 Se 78.96 -Se(+4) SeO3-2 0 Se 78.96 -Se(+6) SeO4-2 0 Se 78.96 -Se(-2) HSe- 0 Se 78.96 -Si H4(SiO4) 0 Si 28.0855 -Sm Sm+3 0 Sm 150.36 -Sn Sn+2 -1 Sn 118.71 -Sn(+2) Sn+2 -1 Sn 118.71 -Sn(+4) Sn+4 -4 Sn 118.71 -Sr Sr+2 0 Sr 87.62 -Suberate Suberate-2 0 Suberate 170.16 -Succinat Succinat-2 0 Succinat 116.07 -Tc TcO(OH)2 0 Tc 98 -Tc(+4) TcO(OH)2 0 Tc 98 -Tc(+6) TcO4-2 0 Tc 98 -Tc(+7) TcO4- 0 Tc 98 -Th Th+4 -3 Th 232.0381 -U UO2+2 0 U 238.0289 -U(+3) U+3 0 U 238.0289 -U(+4) U+4 0 U 238.0289 -U(+5) UO2+ 0 U 238.0289 -U(+6) UO2+2 0 U 238.0289 -Zn Zn+2 0 Zn 65.39 -Zr Zr+4 -4 Zr 91.22 - +#element species alk gfw_formula element_gfw +E e- 0 0 0 +Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.0436 +Adipate Adipate-2 1 Adipate 144.0700 +Acetate Acetate- 1 Acetate 59.0100 +Ag Ag+ -2 Ag 107.8682 +Al Al+3 0 Al 26.9815 +Am Am+3 0 Am 243.0000 +Am(+3) Am+3 0 Am 243.0000 +Am(+2) Am+2 0 Am 243.0000 +Am(+4) Am+4 0 Am 243.0000 +Am(+5) AmO2+ 0 Am 243.0000 +Am(+6) AmO2+2 0 Am 243.0000 +As AsO4-3 2 As 74.9216 +As(+5) AsO4-3 2 As 74.9216 +As(+3) H3(AsO3) 0 As 74.9216 +B B(OH)4- 1 B 10.8110 +Ba Ba+2 0 Ba 137.3270 +Be Be+2 0 Be 9.0122 +Br Br- 0 Br 79.9040 +C CO3-2 2 C 12.0110 +C(+4) CO3-2 2 C 12.0110 +C(-4) CH4 0 C 12.0110 +Ca Ca+2 0 Ca 40.0780 +Cd Cd+2 -1 Cd 112.4110 +Cit Cit-3 1 Cit 189.1013 +Cl Cl- 0 Cl 35.4527 +Cm Cm+3 0 Cm 247.0000 +Co Co+2 0 Co 58.9332 +Cr CrO4-2 1 Cr 51.9961 +Cr(+6) CrO4-2 1 Cr 51.9961 +Cr(+2) Cr+2 -1 Cr 51.9961 +Cr(+3) Cr+3 2 Cr 51.9961 +Cs Cs+ 0 Cs 132.9054 +Cu Cu+2 0 Cu 63.5460 +Cu(+2) Cu+2 0 Cu 63.5460 +Cu(+1) Cu+ -2 Cu 63.5460 +Edta Edta-4 2 Edta 288.2134 +Eu Eu+3 0 Eu 151.9650 +Eu(+3) Eu+3 0 Eu 151.9650 +Eu(+2) Eu+2 0 Eu 151.9650 +F F- 0 F 18.9984 +Fe Fe+2 0 Fe 55.8470 +Fe(+2) Fe+2 0 Fe 55.8470 +Fe(+3) Fe+3 -2 Fe 55.8470 +Glu HGlu- 0 Glu 194.1380 +H H+ -1 H 1.0079 +H(+1) H+ -1 H 1.0079 +H(0) H2 0 H 1.0079 +Hf Hf+4 -4 Hf 178.4900 +Hg Hg+2 -2 Hg 200.5900 +Hg(+2) Hg+2 -2 Hg 200.5900 +Hg(+1) Hg2+2 0 Hg 200.5900 +Ho Ho+3 0 Ho 164.9303 +I I- 0 I 126.9045 +I(-1) I- 0 I 126.9045 +I(+5) IO3- 0 I 126.9045 +Isa HIsa- 0 Isa 178.1421 +K K+ 0 K 39.0983 +Li Li+ 0 Li 6.9410 +Malonate Malonate-2 1 Malonate 102.0464 +Mg Mg+2 0 Mg 24.3050 +Mn Mn+2 0 Mn 54.9380 +Mo MoO4-2 0 Mo 95.9400 +N NO3- 0 N 14.0067 +N(+5) NO3- 0 N 14.0067 +N(-3) NH3 1 N 14.0067 +Na Na+ 0 Na 22.9898 +Nb Nb(OH)6- 1 Nb 92.9064 +Ni Ni+2 0 Ni 58.6900 +Np NpO2+2 0 Np 237.0480 +Np(+6) NpO2+2 0 Np 237.0480 +Np(+3) Np+3 0 Np 237.0480 +Np(+4) Np+4 -3 Np 237.0480 +Np(+5) NpO2+ 0 Np 237.0480 +Nta Nta-3 1 Nta 188.1165 +O H2O 0 O 15.9994 +O(-2) H2O 0 O 15.9994 +O(0) O2 0 O 15.9994 +Ox Ox-2 0 Ox 88.0196 +P H2(PO4)- 0 P 30.9738 +Pa Pa+4 -3 Pa 231.0359 +Pa(+4) Pa+4 -3 Pa 231.0359 +Pa(+5) PaO2+ 0 Pa 231.0359 +Pb Pb+2 -1 Pb 207.2000 +Pd Pd+2 -4 Pd 106.4200 +Phthalat Phthalat-2 2 Phthalat 164.0840 +Pu PuO2+2 0 Pu 244.0000 +Pu(+6) PuO2+2 0 Pu 244.0000 +Pu(+3) Pu+3 0 Pu 244.0000 +Pu(+4) Pu+4 -3 Pu 244.0000 +Pu(+5) PuO2+ -1 Pu 244.0000 +Pyrophos Pyrophos-4 2 Pyrophos 173.9500 +Ra Ra+2 0 Ra 226.0250 +Rb Rb+ 0 Rb 85.4678 +S SO4-2 0 S 32.0660 +S(+6) SO4-2 0 S 32.0660 +S(-2) HS- 1 S 32.0660 +S(+2) S2O3-2 0 S 32.0660 +S(+3) S2O4-2 0 S 32.0660 +S(+4) SO3-2 1 S 32.0660 +Sb Sb(OH)3 0 Sb 121.7600 +Sb(+3) Sb(OH)3 0 Sb 121.7600 +Sb(+5) Sb(OH)5 -6 Sb 121.7600 +Se SeO4-2 0 Se 78.9600 +Se(+6) SeO4-2 0 Se 78.9600 +Se(-2) HSe- -1 Se 78.9600 +Se(+4) SeO3-2 1 Se 78.9600 +Si H4(SiO4) 0 Si 28.0855 +Sm Sm+3 0 Sm 150.3600 +Sn Sn+2 -2 Sn 118.7100 +Sn(+2) Sn+2 -2 Sn 118.7100 +Sn(+4) Sn+4 -4 Sn 118.7100 +Sr Sr+2 0 Sr 87.6200 +Succinat Succinat-2 1 Succinat 116.0700 +Suberate Suberate-2 1 Suberate 172.1804 +Tc TcO(OH)2 0 Tc 98.0000 +Tc(+4) TcO(OH)2 0 Tc 98.0000 +Tc(+7) TcO4- 0 Tc 98.0000 +Tc(+6) TcO4-2 0 Tc 98.0000 +Th Th+4 0 Th 232.0381 +U UO2+2 0 U 238.0289 +U(+6) UO2+2 0 U 238.0289 +U(+3) U+3 0 U 238.0289 +U(+4) U+4 -3 U 238.0289 +U(+5) UO2+ 0 U 238.0289 +Zn Zn+2 0 Zn 65.3900 +Zr Zr+4 -4 Zr 91.2200 SIT -epsilon -(NpO2)2(OH)2+2 Cl- -0.248 -(NpO2)2(OH)2+2 ClO4- 0.57 -(NpO2)2CO3(OH)3- Na+ 0 -(NpO2)3(CO3)6-6 Na+ -0.46 -(NpO2)3(OH)5+ Cl- -0.226 -(NpO2)3(OH)5+ ClO4- 0.45 -(PuO2)2(OH)2+2 Cl- -0.248 -(PuO2)3(CO3)6-6 Na+ -0.46 -(UO2)2(CO3)(OH)3- Na+ 0 -(UO2)2(NpO2)(CO3)6-6 Na+ 0.09 -(UO2)2(OH)2+2 Cl- 0.69 -(UO2)2(OH)2+2 ClO4- 0.57 -(UO2)2(OH)2+2 NO3- 0.49 -(UO2)3(CO3)6-6 Na+ 0.37 -(UO2)3(OH)4+2 Cl- 0.5 -(UO2)3(OH)5+ Cl- 0.81 -Ag(SeO3)- Na+ -0.024 -Ag+ Cl- 0.031 -Al(OH)+2 Cl- 0.09 -Al(OH)2+ Cl- 0.09 -Al+3 Cl- 0.33 -Am(CO3)+ Cl- 0.129 -Am(CO3)+ ClO4- 0.17 -Am(CO3)2- Na+ -0.14 -Am(CO3)3-3 Na+ -0.23 -Am(CO3)5-6 Na+ -0.3 -Am(Edta)- Na+ 0.01 -Am(H2PO4)+2 Cl- 0.191 -Am(H2PO4)+2 ClO4- 0.39 -Am(NO3)+2 Cl- 0.191 -Am(NO3)+2 ClO4- 0.39 -Am(OH)+2 Cl- -0.04 -Am(OH)+2 ClO4- 0.39 -Am(OH)2+ Cl- -0.29 -Am(OH)2+ ClO4- 0.17 -Am(Ox)+ ClO4- 0.08 -Am(Ox)2- Na+ -0.21 -Am(Ox)3-3 Na+ -0.23 -Am(SO4)+ Cl- 0.157 -Am(SO4)+ ClO4- 0.22 -Am(SO4)2- Na+ -0.05 -Am+3 Cl- 0.23 -Am+3 ClO4- 0.49 -AmCl+2 Cl- 0.191 -AmCl+2 ClO4- 0.39 -AmCl2+ Cl- 0.129 -AmF+2 Cl- 0.191 -AmF+2 ClO4- 0.39 -AmF2+ Cl- 0.129 -AmF2+ ClO4- 0.17 -AmO2(CO3)- Na+ -0.18 -AmO2(CO3)2-3 Na+ -0.33 -AmO2(CO3)3-5 Na+ -0.53 -AmO2+ Cl- 0.09 -AmO2+2 Cl- 0.39 -B(OH)4- Na+ -0.07 -Ba+2 Cl- 0.07 -Ba+2 ClO4- 0.15 -Ba+2 NO3- -0.28 -Br- Na+ 0.05 -CO3-2 Na+ -0.08 -Ca+2 Cl- 0.14 -Ca+2 ClO4- 0.27 -Ca+2 NO3- 0.02 -Ca4Th(OH)8+4 Cl- -0.01 -Ca4Th(OH)8+4 ClO4- 0.21 -Cd(HCO3)+ Cl- 0.2 -Cd+2 Cl- 0.16 -Cd+2 NO3- 0.09 -CdCl+ Cl- 0.127 -CdCl+ ClO4- 0.25 -CdI+ Cl- 0.136 -CdI+ ClO4- 0.27 -Cit-3 Na+ -0.076 -Cl- Na+ 0.03 -Cm(CO3)2- Na+ 0.34 -Cm(CO3)3-3 Na+ 0.16 -Cm(H2PO4)+2 Cl- 0.191 -Cm(H2PO4)+2 ClO4- 0.39 -Cm(OH)+2 Cl- -0.04 -Cm(OH)+2 ClO4- 0.39 -Cm(OH)2+ Cl- -0.27 -Cm(OH)2+ ClO4- 0.17 -Cm(SO4)2- Na+ -0.05 -Cm+3 Cl- 0.23 -Cm+3 ClO4- 0.49 -CmCO3+ Cl- 0.35 -CmCl+2 Cl- 0.191 -CmCl+2 ClO4- 0.39 -CmCl2+ Cl- 0.129 -CmF+2 ClO4- 0.39 -CmF2+ ClO4- 0.17 -CmNO3+2 ClO4- 0.39 -CmSO4+ Cl- 0.157 -CmSO4+ ClO4- 0.22 -Cn- Na+ 0.07 -Co+2 Cl- 0.16 -Co+2 ClO4- 0.34 -Co+2 NO3- 0.14 -Cr+3 Cl- 0.3 -Cr+3 NO3- 0.27 -Cu+ ClO4- 0.11 -Cu+2 Cl- 0.08 -Cu+2 ClO4- 0.32 -Cu+2 NO3- 0.11 -Edta-4 Na+ 0.32 -Eu(CO3)+ Cl- 0.129 -Eu(CO3)+ ClO4- 0.17 -Eu(CO3)2- Na+ -0.14 -Eu(CO3)3-3 Na+ -0.23 -Eu(H2PO4)+2 Cl- 0.191 -Eu(H2PO4)+2 ClO4- 0.39 -Eu(NO3)+2 Cl- 0.191 -Eu(NO3)+2 ClO4- 0.39 -Eu(OH)+2 Cl- -0.04 -Eu(OH)+2 ClO4- 0.39 -Eu(OH)2+ Cl- -0.29 -Eu(OH)2+ ClO4- 0.17 -Eu(SO4)+ Cl- 0.157 -Eu(SO4)+ ClO4- 0.22 -Eu(SO4)2- Na+ -0.05 -Eu+3 Cl- 0.23 -Eu+3 ClO4- 0.49 -EuCl+2 Cl- 0.191 -EuCl+2 ClO4- 0.39 -EuCl2+ Cl- 0.129 -EuF+2 Cl- 0.191 -EuF2+ Cl- 0.129 -F- Na+ 0.02 -Fe(OH)+2 Cl- 0.186 -Fe+3 ClO4- 0.56 -Fe+3 NO3- 0.42 -H(Cit)-2 Na+ -0.04 -H(Edta)-3 Na+ -0.1 -H(Ox)- Na+ -0.07 -H(SO4)- Na+ -0.01 -H(SeO3)- Na+ 0.02 -H(SeO4)- Na+ 0 -H+ Cl- 0.12 -H+ ClO4- 0.14 -H+ NO3- 0.07 -H2(Cit)- Na+ -0.05 -H2(Edta)-2 Na+ -0.37 -H2(PO4)- Na+ -0.08 -H2(SiO4)-2 Na+ -0.1 -H3(Edta)- Na+ -0.33 -H3(SiO4)- Na+ -0.08 -H5(Edta)+ Cl- -0.23 -H5(Edta)+ ClO4- -0.23 -H5(Edta)+ NO3- -0.23 -H6(Edta)+2 Cl- -0.2 -H6(Edta)+2 ClO4- -0.2 -H6(Edta)+2 NO3- -0.2 -HCO3- Na+ 0 -HGlu- Na+ -0.07 -HIsa- Na+ -0.07 -HMoO4- Na+ -0.099 -HPO4-2 Na+ -0.15 -Hf(NO3)2+2 ClO4- 0.84 -Hf(OH)+3 ClO4- 0.57 -Hf+4 Cl- 0.89 -Hf+4 ClO4- 0.89 -Hf+4 NO3- 0.89 -HfCl+3 ClO4- 0.87 -HfCl2+2 ClO4- 0.84 -HfF+3 ClO4- 0.63 -HfF2+2 ClO4- 0.47 -HfNO3+3 ClO4- 0.91 -Hg(SeO3)2-2 Na+ 0.008 -Hg+2 Cl- 0.168 -Hg2+2 Cl- 0.054 -Ho(CO3)+ Cl- 0.129 -Ho(CO3)+ ClO4- 0.17 -Ho(CO3)2- Na+ -0.14 -Ho(CO3)3-3 Na+ -0.23 -Ho(H2PO4)+2 Cl- 0.191 -Ho(H2PO4)+2 ClO4- 0.39 -Ho(NO3)+2 Cl- 0.191 -Ho(NO3)+2 ClO4- 0.39 -Ho(OH)+2 Cl- -0.04 -Ho(OH)+2 ClO4- 0.39 -Ho(OH)2+ Cl- -0.29 -Ho(OH)2+ ClO4- 0.17 -Ho(SO4)+ Cl- 0.157 -Ho(SO4)+ ClO4- 0.22 -Ho(SO4)2- Na+ -0.05 -Ho+3 Cl- 0.23 -Ho+3 ClO4- 0.49 -HoCl+2 Cl- 0.191 -HoCl+2 ClO4- 0.39 -HoCl2+ Cl- 0.129 -HoF+2 Cl- 0.191 -HoF+2 ClO4- 0.39 -HoF2+ Cl- 0.129 -HoF2+ ClO4- 0.17 -I- Na+ 0.08 -IO3- Na+ -0.06 -K+ Cl- 0 -K+ NO3- -0.11 -Li+ Cl- 0.1 -Li+ ClO4- 0.15 -Li+ NO3- 0.08 -Mg(Cit)- Na+ 0.03 -Mg(Edta)-2 Na+ -0.01 -Mg(HEdta)- Na+ 0.11 -Mg(Ox)2-2 Na+ -0.15 -Mg+2 Cl- 0.19 -Mg+2 ClO4- 0.33 -Mg+2 NO3- 0.17 -Mn+2 Cl- 0.13 -Mo7O21(OH)3-3 Na+ -1.455 -Mo7O22(OH)2-4 Na+ -1.346 -Mo7O23(OH)-5 Na+ -1.145 -Mo7O24-6 Na+ -1.265 -MoO4-2 Na+ 0.034 -NH4+ Cl- -0.01 -NH4+ ClO4- -0.08 -NH4+ NO3- -0.06 -NO3- Na+ -0.04 -Na+ ClO4- 0.01 -Ni(CO3)2-2 Na+ 0.003 -Ni(Cit)- Na+ 0.22 -Ni(Cn)4-2 Na+ 0.185 -Ni(Cn)5-3 Na+ 0.25 -Ni(HCO3)+ Cl- 0.085 -Ni(NO3)+ Cl- 0.06 -Ni(NO3)+ ClO4- 0.44 -Ni(OH)+ Cl- -0.01 -Ni(OH)+ ClO4- 0.14 -Ni(OH)3- Na+ 0.88 -Ni(SO4)2-2 Na+ -0.263 -Ni(Scn)+ Cl- 0.11 -Ni(Scn)+ ClO4- 0.31 -Ni(Scn)3- Na+ 0.66 -Ni+2 Cl- 0.17 -Ni+2 ClO4- 0.37 -Ni+2 NO3- 0.182 -Ni4(OH)4+4 ClO4- 1.08 -NiCl+ Cl- 0.1 -NiCl+ ClO4- 0.34 -NiF+ Cl- 0.065 -NiF+ ClO4- 0.34 -NiHS+ ClO4- -0.85 -Np(CO3)(OH)3- Na+ -0.11 -Np(CO3)+ Cl- 0.129 -Np(CO3)+ ClO4- 0.17 -Np(CO3)2- Na+ -0.14 -Np(CO3)3-3 Na+ -0.23 -Np(CO3)4-4 Na+ -0.09 -Np(CO3)5-6 Na+ 0 -Np(NO3)+3 ClO4- 0.71 -Np(OH)+2 Cl- -0.04 -Np(OH)+2 ClO4- 0.39 -Np(OH)+3 Cl- 0.2 -Np(OH)+3 ClO4- 0.5 -Np(OH)2+ Cl- -0.29 -Np(OH)2+ ClO4- 0.17 -Np(OH)2+2 Cl- 0.1 -Np(OH)3+ Cl- 0.05 -Np(OH)4(CO3)-2 Na+ -0.13 -Np(SO4)+ Cl- 0.157 -Np(SO4)+ ClO4- 0.22 -Np(SO4)+2 Cl- 0.232 -Np(SO4)+2 ClO4- 0.48 -Np(SO4)2- Na+ -0.05 -Np+3 Cl- 0.23 -Np+3 ClO4- 0.49 -Np+4 Cl- 0.4 -Np+4 ClO4- 0.84 -NpCl+3 ClO4- 0.81 -NpF+3 ClO4- 0.58 -NpF2+2 Cl- 0.186 -NpF2+2 ClO4- 0.38 -NpF3+ Cl- 0.1 -NpI+3 ClO4- 0.77 -NpO2(CO3)- Na+ -0.18 -NpO2(CO3)2-2 Na+ -0.02 -NpO2(CO3)2-3 Na+ -0.33 -NpO2(CO3)2OH-4 Na+ -0.4 -NpO2(CO3)3-4 Na+ -0.4 -NpO2(CO3)3-5 Na+ -0.53 -NpO2(Cit)-2 Na+ -0.06 -NpO2(Edta)-3 Na+ 0.2 -NpO2(HEdta)-2 Na+ 0.07 -NpO2(HPO4)2-2 Na+ -0.1 -NpO2(NO3)+ Cl- 0.22 -NpO2(NO3)+ ClO4- 0.33 -NpO2(OH)+ Cl- -0.003 -NpO2(OH)+ ClO4- -0.06 -NpO2(OH)2- Na+ -0.01 -NpO2(Ox)- Na+ -0.4 -NpO2(Ox)2-3 Na+ -0.3 -NpO2(SO4)- Na+ -0.74 -NpO2(SO4)2-2 Na+ -0.12 -NpO2+ Cl- 0.09 -NpO2+ ClO4- 0.25 -NpO2+2 Cl- 0.223 -NpO2+2 ClO4- 0.46 -NpO2Cl+ Cl- 0.318 -NpO2Cl+ ClO4- 0.5 -NpO2F+ Cl- 0.197 -NpO2F+ ClO4- 0.29 -OH- Na+ 0.04 -Ox-2 Na+ -0.08 -PO4-3 Na+ -0.25 -Pa+4 Cl- 0.3 -PaO(OH)+2 Cl- 0.13 -Pb(OH)3- Na+ 0.02 -Pb(SO4)2-2 Na+ -0.52 -Pb+2 Cl- 0.081 -Pb+2 ClO4- 0.15 -Pb+2 NO3- -0.2 -PbF+ Cl- 0.14 -Pd(SO4)2-2 Na+ -0.12 -Pd+2 Cl- 0.16 -PdBr+ Cl- 0.175 -PdBr3- Na+ 0 -PdBr4-2 Na+ 0.1 -PdCl+ Cl- 0.175 -PdCl3- Na+ 0 -PdCl4-2 Na+ 0.1 -Pu(CO3)+ Cl- 0.129 -Pu(CO3)+ ClO4- 0.17 -Pu(CO3)2- Na+ -0.14 -Pu(CO3)3-3 Na+ -0.23 -Pu(CO3)4-4 Na+ -0.09 -Pu(CO3)5-6 Na+ 0 -Pu(NO3)+2 Cl- 0.191 -Pu(NO3)+2 ClO4- 0.39 -Pu(NO3)+3 ClO4- 0.59 -Pu(OH)+2 Cl- -0.04 -Pu(OH)+2 ClO4- 0.39 -Pu(OH)+3 Cl- 0.2 -Pu(OH)+3 ClO4- 0.5 -Pu(OH)2+ Cl- -0.29 -Pu(OH)2+ ClO4- 0.17 -Pu(OH)2+2 Cl- 0.1 -Pu(OH)3+ Cl- 0.05 -Pu(SO4)+ Cl- 0.157 -Pu(SO4)+ ClO4- 0.22 -Pu(SO4)+2 Cl- 0.232 -Pu(SO4)+2 ClO4- 0.36 -Pu(SO4)2- Na+ -0.05 -Pu+3 Cl- 0.23 -Pu+3 ClO4- 0.49 -Pu+4 Cl- 0.37 -Pu+4 ClO4- 0.82 -PuBr+3 Cl- 0.1 -PuBr+3 ClO4- 0.58 -PuCl+3 Cl- 0.1 -PuCl+3 ClO4- 0.85 -PuF+3 Cl- 0.1 -PuF+3 ClO4- 0.56 -PuF2+2 Cl- 0.177 -PuF2+2 ClO4- 0.36 -PuF3+ Cl- 0.1 -PuI+2 Cl- 0.191 -PuI+2 ClO4- 0.39 -PuI+3 Cl- 0.1 -PuO2(CO3)2-2 Na+ -0.7 -PuO2(CO3)3-4 Na+ -0.2 -PuO2(CO3)3-5 Na+ -0.53 -PuO2(OH)+ Cl- -0.003 -PuO2(SO4)- Na+ -0.74 -PuO2(SO4)2-2 Na+ -0.12 -PuO2+ Cl- 0.129 -PuO2+ ClO4- 0.24 -PuO2+2 Cl- 0.223 -PuO2+2 ClO4- 0.46 -PuO2CO3- Na+ -0.18 -PuO2Cl+ Cl- 0.318 -PuO2Cl+ ClO4- 0.5 -PuO2F+ Cl- 0.197 -PuO2F+ ClO4- 0.29 -PuO2F3- Na+ 0 -PuO2NO3+ Cl- 0.22 -PuO2NO3+ ClO4- 0.33 -SO3-2 Na+ -0.08 -SO4-2 Na+ -0.12 -Scn- Na+ 0.05 -SeO3-2 Na+ -0.08 -SeO4-2 Na+ -0.12 -Si2O2(OH)5- Na+ -0.08 -Si2O3(OH)4-2 Na+ -0.15 -Si3O5(OH)5-3 Na+ -0.25 -Si3O6(OH)3-3 Na+ -0.25 -Si4O8(OH)4-4 Na+ -0.26 -Sm(CO3)+ Cl- 0.129 -Sm(CO3)+ ClO4- 0.17 -Sm(CO3)2- Na+ -0.14 -Sm(CO3)3-3 Na+ -0.23 -Sm(H2PO4)+2 Cl- 0.191 -Sm(H2PO4)+2 ClO4- 0.39 -Sm(NO3)+2 Cl- 0.191 -Sm(NO3)+2 ClO4- 0.39 -Sm(OH)+2 Cl- -0.04 -Sm(OH)+2 ClO4- 0.39 -Sm(OH)2+ Cl- -0.29 -Sm(OH)2+ ClO4- 0.17 -Sm(SO4)+ Cl- 0.157 -Sm(SO4)+ ClO4- 0.22 -Sm(SO4)2- Na+ -0.05 -Sm+3 Cl- 0.23 -Sm+3 ClO4- 0.49 -SmCl+2 Cl- 0.191 -SmCl+2 ClO4- 0.39 -SmF+2 Cl- 0.191 -SmF+2 ClO4- 0.39 -Sn(OH)+ ClO4- -0.07 -Sn(OH)3- Na+ 0.22 -Sn+2 Cl- 0.14 -Sn+2 ClO4- 0.19 -Sn+4 ClO4- 0.7 -Sn3(OH)4+2 ClO4- -0.02 -SnBr+ ClO4- 0.17 -SnBr3- Na+ 0.16 -SnCl+ ClO4- 0.08 -SnCl3- Na+ 0.04 -SnF+ ClO4- 0.14 -Th(CO3)5-6 Na+ -0.3 -Th(H2PO4)+3 ClO4- 0.5 -Th(H2PO4)2+2 ClO4- 0.4 -Th(H3PO4)(H2PO4)+3 ClO4- 0.5 -Th(H3PO4)+4 ClO4- 0.7 -Th(NO3)+3 ClO4- 0.56 -Th(NO3)+3 NO3- 0.56 -Th(NO3)2+2 ClO4- 0.43 -Th(NO3)2+2 NO3- 0.43 -Th(OH)(CO3)4-5 Na+ -0.22 -Th(OH)+3 Cl- 0.19 -Th(OH)+3 ClO4- 0.48 -Th(OH)+3 NO3- 0.2 -Th(OH)2(CO3)2-2 Na+ -0.1 -Th(OH)2+2 Cl- 0.13 -Th(OH)2+2 ClO4- 0.33 -Th(OH)2+2 NO3- 0.1 -Th(OH)3(CO3)- Na+ -0.05 -Th(OH)3+ Cl- 0.06 -Th(OH)3+ ClO4- 0.15 -Th(OH)3+ NO3- 0.05 -Th(OH)4(CO3)-2 Na+ -0.1 -Th(SO4)+2 Cl- 0.14 -Th(SO4)+2 ClO4- 0.3 -Th(SO4)3-2 Na+ -0.091 -Th+4 Cl- 0.7 -Th+4 ClO4- 0.7 -Th+4 NO3- 0.7 -Th2(OH)2+6 Cl- 0.4 -Th2(OH)2+6 ClO4- 1.22 -Th2(OH)2+6 NO3- 0.69 -Th2(OH)3+5 Cl- 0.29 -Th2(OH)3+5 ClO4- 0.91 -Th2(OH)3+5 NO3- 0.69 -Th4(OH)12+4 Cl- 0.25 -Th4(OH)12+4 ClO4- 0.56 -Th4(OH)12+4 NO3- 0.42 -Th4(OH)8+8 Cl- 0.7 -Th4(OH)8+8 ClO4- 1.69 -Th4(OH)8+8 NO3- 1.59 -Th6(OH)14+10 Cl- 0.83 -Th6(OH)14+10 ClO4- 2.2 -Th6(OH)14+10 NO3- 2.9 -Th6(OH)15+9 Cl- 0.72 -Th6(OH)15+9 ClO4- 1.85 -Th6(OH)15+9 NO3- 2.2 -ThCl+3 Cl- 0.62 -ThCl+3 ClO4- 0.62 -ThF+3 ClO4- 0.48 -ThF+3 NO3- 0.25 -ThF2+2 ClO4- 0.3 -ThF2+2 NO3- 0.15 -ThF3+ ClO4- 0.1 -ThF3+ NO3- 0 -U(CO3)4-4 Na+ -0.09 -U(CO3)5-6 Na+ -0.3 -U(NO3)+3 ClO4- 0.62 -U(NO3)2+2 Cl- 0.236 -U(NO3)2+2 ClO4- 0.49 -U(OH)+3 Cl- 0.2 -U(OH)+3 ClO4- 0.48 -U(OH)2+2 Cl- 0.1 -U(OH)3+ Cl- 0.05 -U(SO4)+2 Cl- 0.149 -U(SO4)+2 ClO4- 0.3 -U+3 Cl- 0.23 -U+3 ClO4- 0.49 -U+4 Cl- 0.36 -U+4 ClO4- 0.76 -UBr+3 ClO4- 0.52 -UCl+3 Cl- 0.1 -UCl+3 ClO4- 0.5 -UF+3 Cl- 0.1 -UF+3 ClO4- 0.48 -UF2+2 Cl- 0.149 -UF2+2 ClO4- 0.3 -UF3+ Cl- 0.1 -UF3+ ClO4- 0.1 -UI+3 ClO4- 0.55 -UI+3 NO3- 0.56 -UO2(CO3)2-2 Na+ -0.02 -UO2(CO3)3-4 Na+ -0.01 -UO2(CO3)3-5 Na+ -0.62 -UO2(Cit)- Na+ -0.11 -UO2(NO3)+ Cl- 0.22 -UO2(NO3)+ ClO4- 0.33 -UO2(OH)+ Cl- -0.003 -UO2(OH)+ ClO4- -0.06 -UO2(OH)+ NO3- 0.51 -UO2(OH)3- Na+ -0.09 -UO2(Ox)2-2 Na+ -0.18 -UO2(Ox)3-4 Na+ -0.01 -UO2(SO4)2-2 Na+ -0.12 -UO2+ Cl- 0.18 -UO2+ ClO4- 0.26 -UO2+2 Cl- 0.46 -UO2+2 ClO4- 0.46 -UO2+2 NO3- 0.46 -UO2Br+ Cl- 0.169 -UO2Br+ ClO4- 0.24 -UO2Cl+ Cl- 0.22 -UO2Cl+ ClO4- 0.33 -UO2F+ Cl- 0.04 -UO2F+ ClO4- 0.28 -UO2F3- Na+ -0.14 -UO2F4-2 Na+ -0.3 -Zn+2 Cl- 0.163 -Zn+2 ClO4- 0.33 -Zn+2 NO3- 0.16 -Zr(CO3)4-4 Na+ -0.09 -Zr(NO3)2+2 ClO4- 0.84 -Zr(OH)+3 ClO4- 0.57 -Zr(OH)2+2 ClO4- 0.62 -Zr(OH)6-2 Na+ -0.1 -Zr+4 Cl- 0.89 -Zr+4 ClO4- 0.89 -Zr+4 NO3- 0.89 -Zr4(OH)15+ ClO4- 0.09 -ZrCl+3 ClO4- 0.87 -ZrCl2+2 ClO4- 0.84 -ZrF+3 ClO4- 0.63 -ZrF2+2 ClO4- 0.47 -ZrF5- Na+ -0.14 -ZrF6-2 Na+ -0.15 -ZrNO3+3 ClO4- 0.88 - +(NpO2)2(OH)2+2 Cl- -0.248 +(NpO2)2(OH)2+2 ClO4- 0.570 +(NpO2)2CO3(OH)3- Na+ 0.000 +(NpO2)3(CO3)6-6 Na+ -0.460 +(NpO2)3(OH)5+ Cl- -0.226 +(NpO2)3(OH)5+ ClO4- 0.450 +(PuO2)2(OH)2+2 Cl- -0.248 +(PuO2)3(CO3)6-6 Na+ -0.460 +(UO2)2(Cit)(OH)2- Na+ 0.600 +(UO2)2(Cit)2(OH)2-4 Na+ 0.560 +(UO2)2(Cit)2(OH)-3 Na+ 0.700 +(UO2)2(Cit)2-2 Na+ -0.110 +(UO2)2(CO3)(OH)3- Na+ 0.000 +(UO2)2(NpO2)(CO3)6-6 Na+ 0.090 +(UO2)2(OH)2+2 Cl- 0.690 +(UO2)2(OH)2+2 ClO4- 0.570 +(UO2)2(OH)2+2 NO3- 0.490 +(UO2)3(CO3)6-6 Na+ 0.370 +(UO2)3(OH)4+2 Cl- 0.500 +(UO2)3(OH)4+2 ClO4- 0.890 +(UO2)3(OH)4+2 NO3- 0.720 +(UO2)3(OH)5+ Cl- 0.810 +(UO2)3(OH)5+ ClO4- 0.450 +(UO2)3(OH)5+ NO3- 0.410 +Ag(SeO3)- Na+ -0.024 +Ag+ Cl- 0.031 +Al(OH)+2 Cl- 0.090 +Al(OH)2+ Cl- 0.090 +Al+3 Cl- 0.330 +Am(CO3)+ Cl- 0.210 +Am(CO3)+ ClO4- 0.210 +Am(CO3)2- Na+ 0.060 +Am(CO3)3-3 Na+ 0.080 +Am(CO3)5-6 Na+ -0.300 +Am(Edta)- Na+ 0.010 +Am(H2PO4)+2 Cl- 0.191 +Am(H2PO4)+2 ClO4- 0.390 +Am(NO3)+2 ClO4- 0.390 +Am(OH)+2 Cl- -0.040 +Am(OH)+2 ClO4- 0.390 +Am(OH)2+ Cl- -0.290 +Am(OH)2+ ClO4- 0.170 +Am(Ox)+ ClO4- 0.080 +Am(Ox)2- Na+ -0.210 +Am(Ox)3-3 Na+ -0.230 +Am(SO4)+ Cl- 0.157 +Am(SO4)+ ClO4- 0.220 +Am(SO4)2- Na+ -0.050 +Am+3 Cl- 0.230 +Am+3 ClO4- 0.490 +AmCl+2 Cl- 0.191 +AmCl+2 ClO4- 0.390 +AmCl2+ Cl- 0.129 +AmF+2 Cl- 0.191 +AmF+2 ClO4- 0.390 +AmF2+ Cl- 0.129 +AmF2+ ClO4- 0.170 +AmO2(CO3)- Na+ -0.180 +AmO2(CO3)2-3 Na+ -0.330 +AmO2(CO3)3-5 Na+ -0.530 +AmO2+ Cl- 0.090 +AmO2+2 Cl- 0.390 +B(OH)4- Na+ -0.070 +Ba+2 Cl- 0.070 +Ba+2 ClO4- 0.150 +Ba+2 NO3- -0.280 +Be(OH)+ ClO4- 0.220 +Be(OH)3- Na+ 0.020 +Be(OH)4-2 Na+ 0.030 +Be+2 Cl- 0.100 +Be+2 ClO4- 0.300 +Be+2 NO3- 0.160 +Be2(OH)+3 Cl- 0.300 +Be2(OH)+3 ClO4- 0.500 +Be2(OH)+3 NO3- 0.270 +Be3(OH)(CO3)+3 ClO4- 0.510 +Be3(OH)3+3 Cl- 0.300 +Be3(OH)3+3 ClO4- 0.510 +Be3(OH)3+3 NO3- 0.290 +Be5(OH)4(CO3)+4 ClO4- 0.800 +Be5(OH)6+4 ClO4- 0.800 +Be6(OH)5(CO3)2+3 Cl- 0.510 +Be6(OH)8+4 ClO4- 0.600 +Be6(OH)8+4 NO3- 0.600 +BeCl+ Cl- 0.090 +Br- Na+ 0.050 +Ca(Am(OH)3)+2 Cl- 0.050 +Ca(Cm(OH)3)+2 Cl- 0.050 +Ca(NpO2(OH)2)+ Cl- -0.070 +Ca+2 Cl- 0.140 +Ca+2 ClO4- 0.270 +Ca+2 NO3- 0.020 +Ca2(Am(OH)4)+3 Cl- 0.290 +Ca2(Cm(OH)4)+3 Cl- 0.290 +Ca3(Am(OH)6)+3 Cl- 0.000 +Ca3(Cm(OH)6)+3 Cl- 0.000 +Ca3(NpO2(OH)5)+2 Cl- -0.200 +Ca4Pu(OH)8+4 Cl- 0.120 +Ca4Th(OH)8+4 Cl- -0.010 +Ca4Th(OH)8+4 ClO4- 0.210 +CaUO2(CO3)3-2 Na+ -0.020 +Cd(HCO3)+ Cl- 0.200 +Cd+2 Cl- 0.160 +Cd+2 NO3- 0.090 +CdCl+ Cl- 0.127 +CdCl+ ClO4- 0.250 +CdI+ Cl- 0.136 +CdI+ ClO4- 0.270 +Cit-3 Na+ -0.076 +Cl- Na+ 0.030 +Cm(CO3)+ Cl- 0.210 +Cm(CO3)+ ClO4- 0.210 +Cm(CO3)2- Na+ 0.060 +Cm(CO3)3-3 Na+ 0.080 +Cm(H2PO4)+2 Cl- 0.191 +Cm(H2PO4)+2 ClO4- 0.390 +Cm(NO3)+2 ClO4- 0.390 +Cm(OH)+2 Cl- -0.040 +Cm(OH)+2 ClO4- 0.390 +Cm(OH)2+ Cl- -0.270 +Cm(OH)2+ ClO4- 0.170 +Cm(SO4)+ Cl- 0.157 +Cm(SO4)+ ClO4- 0.220 +Cm(SO4)2- Na+ -0.050 +Cm+3 Cl- 0.230 +Cm+3 ClO4- 0.490 +CmCl+2 Cl- 0.191 +CmCl+2 ClO4- 0.390 +CmCl2+ Cl- 0.129 +CmF+2 ClO4- 0.390 +CmF2+ ClO4- 0.170 +Co+2 Cl- 0.160 +Co+2 ClO4- 0.340 +Co+2 NO3- 0.140 +CO3-2 Na+ -0.080 +Cr+3 Cl- 0.300 +Cr+3 NO3- 0.270 +Cu(OH)+ ClO4- -0.130 +Cu(OH)4-2 Na+ 0.190 +Cu+ ClO4- 0.110 +Cu+2 Cl- 0.080 +Cu+2 ClO4- 0.320 +Cu+2 NO3- 0.110 +Cu2(OH)+3 ClO4- 0.470 +Cu2(OH)2+2 ClO4- 0.330 +CuCl+ ClO4- 0.310 +CuCl2- Na+ 0.070 +CuCl3- Na+ 0.000 +CuCl3-2 Na+ 0.140 +CuCl4-2 Na+ -0.050 +Edta-4 Na+ 0.320 +Eu(CO3)+ Cl- 0.129 +Eu(CO3)+ ClO4- 0.170 +Eu(CO3)2- Na+ -0.140 +Eu(CO3)3-3 Na+ -0.230 +Eu(H2PO4)+2 Cl- 0.191 +Eu(H2PO4)+2 ClO4- 0.390 +Eu(NO3)+2 Cl- 0.191 +Eu(NO3)+2 ClO4- 0.390 +Eu(OH)+2 Cl- -0.040 +Eu(OH)+2 ClO4- 0.390 +Eu(OH)2+ Cl- -0.290 +Eu(OH)2+ ClO4- 0.170 +Eu(SO4)+ Cl- 0.157 +Eu(SO4)+ ClO4- 0.220 +Eu(SO4)2- Na+ -0.050 +Eu+3 Cl- 0.230 +Eu+3 ClO4- 0.490 +EuCl+2 Cl- 0.191 +EuCl+2 ClO4- 0.390 +EuCl2+ Cl- 0.129 +EuF+2 Cl- 0.191 +EuF2+ Cl- 0.129 +F- Na+ 0.020 +Fe(OH)+2 Cl- 0.186 +Fe(OH)+2 ClO4- 0.460 +Fe(OH)2+ ClO4- 0.370 +Fe+2 Cl- 0.170 +Fe+2 ClO4- 0.370 +Fe+3 Cl- 0.760 +Fe+3 ClO4- 0.730 +Fe+3 NO3- 0.420 +Fe2(OH)2+4 ClO4- 1.040 +FeCl+ Cl- 0.160 +FeCl+2 Cl- 0.640 +FeCl+2 ClO4- 0.630 +FeCl2+ ClO4- 0.520 +FeF+ ClO4- 0.340 +H(Cit)-2 Na+ -0.040 +H(Edta)-3 Na+ -0.100 +H(Ox)- Na+ -0.070 +H(SeO3)- Na+ 0.020 +H(SeO4)- Na+ 0.000 +H(SO4)- Na+ -0.010 +H+ Cl- 0.120 +H+ ClO4- 0.140 +H+ NO3- 0.070 +H2(Cit)- Na+ -0.050 +H2(Edta)-2 Na+ -0.370 +H2(PO4)- Na+ -0.080 +H2(SiO4)-2 Na+ -0.100 +H3(Edta)- Na+ -0.330 +H3(SiO4)- Na+ -0.080 +H5(Edta)+ Cl- -0.230 +H5(Edta)+ ClO4- -0.230 +H5(Edta)+ NO3- -0.230 +H6(Edta)+2 Cl- -0.200 +H6(Edta)+2 ClO4- -0.200 +H6(Edta)+2 NO3- -0.200 +HCO3- Na+ 0.000 +Hf(NO3)2+2 ClO4- 0.840 +Hf(OH)+3 ClO4- 0.570 +Hf+4 Cl- 0.890 +Hf+4 ClO4- 0.890 +Hf+4 NO3- 0.890 +HfCl+3 ClO4- 0.870 +HfCl2+2 ClO4- 0.840 +HfF+3 ClO4- 0.630 +HfF2+2 ClO4- 0.470 +HfNO3+3 ClO4- 0.910 +Hg(OH)+ ClO4- 0.060 +Hg+2 ClO4- 0.340 +Hg+2 NO3- -0.100 +Hg2+2 ClO4- 0.090 +Hg2+2 NO3- -0.200 +HgCl+ ClO4- 0.190 +HgCl3- Na+ 0.050 +HgCl4-2 Na+ 0.080 +HGlu- Na+ -0.070 +HIsa- Na+ -0.070 +HMoO4- Na+ -0.099 +Ho(CO3)+ Cl- 0.129 +Ho(CO3)+ ClO4- 0.170 +Ho(CO3)2- Na+ -0.140 +Ho(CO3)3-3 Na+ -0.230 +Ho(H2PO4)+2 Cl- 0.191 +Ho(H2PO4)+2 ClO4- 0.390 +Ho(NO3)+2 Cl- 0.191 +Ho(NO3)+2 ClO4- 0.390 +Ho(OH)+2 Cl- -0.040 +Ho(OH)+2 ClO4- 0.390 +Ho(OH)2+ Cl- -0.290 +Ho(OH)2+ ClO4- 0.170 +Ho(SO4)+ Cl- 0.157 +Ho(SO4)+ ClO4- 0.220 +Ho(SO4)2- Na+ -0.050 +Ho+3 Cl- 0.230 +Ho+3 ClO4- 0.490 +HoCl+2 Cl- 0.191 +HoCl+2 ClO4- 0.390 +HoCl2+ Cl- 0.129 +HoF+2 Cl- 0.191 +HoF+2 ClO4- 0.390 +HoF2+ Cl- 0.129 +HoF2+ ClO4- 0.170 +HPO4-2 Na+ -0.150 +I- Na+ 0.080 +IO3- Na+ -0.060 +K+ Cl- 0.000 +K+ NO3- -0.110 +Li+ Cl- 0.100 +Li+ ClO4- 0.150 +Li+ NO3- 0.080 +Mg(Cit)- Na+ 0.030 +Mg(Edta)-2 Na+ -0.010 +Mg(HEdta)- Na+ 0.110 +Mg(Ox)2-2 Na+ -0.150 +Mg+2 Cl- 0.190 +Mg+2 ClO4- 0.330 +Mg+2 NO3- 0.170 +MgUO2(CO3)3-2 Na+ -0.020 +Mn+2 Cl- 0.130 +Mo7O21(OH)3-3 Na+ -1.455 +Mo7O22(OH)2-4 Na+ -1.346 +Mo7O23(OH)-5 Na+ -1.145 +Mo7O24-6 Na+ -1.265 +MoO4-2 Na+ 0.034 +Na+ ClO4- 0.010 +NH4+ Cl- -0.010 +NH4+ ClO4- -0.080 +NH4+ NO3- -0.060 +Ni(Cit)- Na+ 0.220 +Ni(CO3)2-2 Na+ 0.003 +Ni(HCO3)+ Cl- 0.085 +Ni(NO3)+ Cl- 0.060 +Ni(NO3)+ ClO4- 0.440 +Ni(OH)+ Cl- -0.010 +Ni(OH)+ ClO4- 0.140 +Ni(SO4)2-2 Na+ -0.263 +Ni+2 Cl- 0.170 +Ni+2 ClO4- 0.370 +Ni+2 NO3- 0.182 +Ni4(OH)4+4 ClO4- 1.080 +NiCl+ Cl- 0.100 +NiCl+ ClO4- 0.470 +NiF+ Cl- 0.065 +NiF+ ClO4- 0.340 +NiHS+ ClO4- -0.850 +NO3- Na+ -0.040 +Np(CO3)+ Cl- 0.129 +Np(CO3)+ ClO4- 0.170 +Np(CO3)2- Na+ -0.140 +Np(CO3)3-3 Na+ -0.230 +Np(CO3)4-4 Na+ -0.090 +Np(CO3)5-6 Na+ 0.000 +Np(NO3)+3 ClO4- 0.710 +Np(OH)+2 Cl- -0.040 +Np(OH)+2 ClO4- 0.390 +Np(OH)+3 Cl- 0.200 +Np(OH)+3 ClO4- 0.500 +Np(OH)2+ Cl- -0.290 +Np(OH)2+ ClO4- 0.170 +Np(OH)2+2 Cl- 0.100 +Np(OH)3+ Cl- 0.050 +Np(SO4)+ Cl- 0.157 +Np(SO4)+ ClO4- 0.220 +Np(SO4)+2 Cl- 0.232 +Np(SO4)+2 ClO4- 0.480 +Np(SO4)2- Na+ -0.050 +Np+3 Cl- 0.230 +Np+3 ClO4- 0.490 +Np+4 Cl- 0.400 +Np+4 ClO4- 0.840 +NpCl+3 ClO4- 0.810 +NpF+3 ClO4- 0.580 +NpF2+2 Cl- 0.186 +NpF2+2 ClO4- 0.380 +NpF3+ Cl- 0.100 +NpI+3 ClO4- 0.770 +NpO2(Cit)-2 Na+ -0.060 +NpO2(CO3)- Na+ -0.180 +NpO2(CO3)2-2 Na+ -0.020 +NpO2(CO3)2-3 Na+ -0.330 +NpO2(CO3)2OH-4 Na+ -0.400 +NpO2(CO3)3-4 Na+ -0.400 +NpO2(CO3)3-5 Na+ -0.530 +NpO2(Edta)-3 Na+ 0.200 +NpO2(HEdta)-2 Na+ 0.070 +NpO2(HPO4)- Na+ -0.050 +NpO2(HPO4)2-2 Na+ -0.100 +NpO2(NO3)+ Cl- 0.220 +NpO2(NO3)+ ClO4- 0.330 +NpO2(OH)+ Cl- -0.003 +NpO2(OH)+ ClO4- -0.060 +NpO2(OH)2- Na+ -0.010 +NpO2(OH)3- Na+ -0.200 +NpO2(OH)4-2 Na+ -0.120 +NpO2(Ox)- Na+ -0.400 +NpO2(Ox)2-3 Na+ -0.300 +NpO2(SO4)- Na+ 0.070 +NpO2(SO4)2-2 Na+ -0.120 +NpO2+ Cl- 0.090 +NpO2+ ClO4- 0.250 +NpO2+2 Cl- 0.223 +NpO2+2 ClO4- 0.460 +NpO2Cl+ Cl- 0.318 +NpO2Cl+ ClO4- 0.500 +NpO2F+ Cl- 0.197 +NpO2F+ ClO4- 0.290 +OH- Na+ 0.040 +Ox-2 Na+ -0.080 +Pa+4 Cl- 0.300 +PaO(OH)+2 Cl- 0.130 +Pb(OH)3- Na+ 0.020 +Pb(SO4)2-2 Na+ -0.520 +Pb+2 Cl- 0.081 +Pb+2 ClO4- 0.150 +Pb+2 NO3- -0.200 +PbF+ Cl- 0.140 +Pd(OH)3- Na+ 0.110 +Pd(SO4)2-2 Na+ -0.120 +Pd+2 Cl- 0.160 +Pd+2 ClO4- 0.220 +PdBr+ Cl- 0.175 +PdBr3- Na+ 0.000 +PdBr4-2 Na+ 0.100 +PdCl+ Cl- 0.175 +PdCl+ ClO4- 0.250 +PdCl3- Na+ 0.030 +PdCl3(OH)-2 Na+ -0.044 +PdCl4-2 Na+ -0.044 +PO4-3 Na+ -0.250 +Pu(CO3)+ Cl- 0.129 +Pu(CO3)+ ClO4- 0.170 +Pu(CO3)2- Na+ -0.140 +Pu(CO3)3-3 Na+ -0.230 +Pu(CO3)4-4 Na+ -0.090 +Pu(CO3)5-6 Na+ 0.000 +Pu(NO3)+2 Cl- 0.191 +Pu(NO3)+2 ClO4- 0.390 +Pu(NO3)+3 ClO4- 0.590 +Pu(OH)+2 Cl- -0.040 +Pu(OH)+2 ClO4- 0.390 +Pu(OH)+3 Cl- 0.200 +Pu(OH)+3 ClO4- 0.500 +Pu(OH)2+ Cl- -0.290 +Pu(OH)2+ ClO4- 0.170 +Pu(OH)2+2 Cl- 0.100 +Pu(OH)3+ Cl- 0.050 +Pu(SO4)+ Cl- 0.157 +Pu(SO4)+ ClO4- 0.220 +Pu(SO4)+2 Cl- 0.232 +Pu(SO4)+2 ClO4- 0.360 +Pu(SO4)2- Na+ -0.050 +Pu+3 Cl- 0.230 +Pu+3 ClO4- 0.490 +Pu+4 ClO4- 0.820 +PuBr+3 Cl- 0.100 +PuBr+3 ClO4- 0.580 +PuCl+3 Cl- 0.100 +PuCl+3 ClO4- 0.850 +PuF+3 Cl- 0.100 +PuF+3 ClO4- 0.560 +PuF2+2 Cl- 0.177 +PuF2+2 ClO4- 0.360 +PuF3+ Cl- 0.100 +PuI+2 Cl- 0.191 +PuI+2 ClO4- 0.390 +PuI+3 Cl- 0.100 +PuO2(CO3)- Na+ -0.180 +PuO2(CO3)2-2 Na+ -0.700 +PuO2(CO3)3-4 Na+ -0.200 +PuO2(CO3)3-5 Na+ -0.530 +PuO2(OH)+ Cl- -0.003 +PuO2(SO4)- Na+ -0.070 +PuO2(SO4)2-2 Na+ -0.120 +PuO2+ Cl- 0.129 +PuO2+ ClO4- 0.240 +PuO2+2 Cl- 0.223 +PuO2+2 ClO4- 0.460 +PuO2Cl+ Cl- 0.318 +PuO2Cl+ ClO4- 0.500 +PuO2F+ Cl- 0.197 +PuO2F+ ClO4- 0.290 +PuO2F3- Na+ 0.000 +PuO2NO3+ Cl- 0.220 +PuO2NO3+ ClO4- 0.330 +SeO3-2 Na+ -0.080 +SeO4-2 Na+ -0.120 +Si2O2(OH)5- Na+ -0.080 +Si2O3(OH)4-2 Na+ -0.150 +Si3O5(OH)5-3 Na+ -0.250 +Si3O6(OH)3-3 Na+ -0.250 +Si4O8(OH)4-4 Na+ -0.260 +Sm(CO3)+ Cl- 0.129 +Sm(CO3)+ ClO4- 0.170 +Sm(CO3)2- Na+ -0.140 +Sm(CO3)3-3 Na+ -0.230 +Sm(H2PO4)+2 Cl- 0.191 +Sm(H2PO4)+2 ClO4- 0.390 +Sm(NO3)+2 Cl- 0.191 +Sm(NO3)+2 ClO4- 0.390 +Sm(OH)+2 Cl- -0.040 +Sm(OH)+2 ClO4- 0.390 +Sm(OH)2+ Cl- -0.290 +Sm(OH)2+ ClO4- 0.170 +Sm(SO4)+ Cl- 0.157 +Sm(SO4)+ ClO4- 0.220 +Sm(SO4)2- Na+ -0.050 +Sm+3 Cl- 0.230 +Sm+3 ClO4- 0.490 +SmCl+2 Cl- 0.191 +SmCl+2 ClO4- 0.390 +SmF+2 Cl- 0.191 +SmF+2 ClO4- 0.390 +Sn(OH)+ ClO4- -0.070 +Sn(OH)3- Na+ 0.220 +Sn+2 Cl- 0.140 +Sn+2 ClO4- 0.190 +Sn+4 ClO4- 0.700 +Sn3(OH)4+2 ClO4- -0.020 +SnBr+ ClO4- 0.150 +SnBr3- Na+ 0.160 +SnCl+ ClO4- 0.080 +SnCl3- Na+ 0.040 +SnF+ ClO4- 0.140 +SO3-2 Na+ -0.080 +SO4-2 Na+ -0.120 +Tc2O2(OH)2+2 Cl- -0.430 +TcO(OH)3- Na+ -0.080 +Th(CO3)5-6 Na+ -0.300 +Th(H2PO4)+3 ClO4- 0.500 +Th(H2PO4)2+2 ClO4- 0.400 +Th(H3PO4)(H2PO4)+3 ClO4- 0.500 +Th(H3PO4)+4 ClO4- 0.700 +Th(NO3)+3 ClO4- 0.560 +Th(NO3)+3 NO3- 0.560 +Th(NO3)2+2 ClO4- 0.430 +Th(NO3)2+2 NO3- 0.430 +Th(OH)(CO3)4-5 Na+ -0.220 +Th(OH)+3 Cl- 0.190 +Th(OH)+3 ClO4- 0.480 +Th(OH)+3 NO3- 0.200 +Th(OH)2(CO3)2-2 Na+ -0.100 +Th(OH)2+2 Cl- 0.130 +Th(OH)2+2 ClO4- 0.330 +Th(OH)2+2 NO3- 0.100 +Th(OH)3(CO3)- Na+ -0.050 +Th(OH)3+ Cl- 0.060 +Th(OH)3+ ClO4- 0.150 +Th(OH)3+ NO3- 0.050 +Th(OH)4(CO3)-2 Na+ -0.100 +Th(SO4)+2 Cl- 0.140 +Th(SO4)+2 ClO4- 0.300 +Th(SO4)3-2 Na+ -0.091 +Th+4 Cl- 0.250 +Th+4 ClO4- 0.700 +Th+4 NO3- 0.310 +Th2(OH)2+6 Cl- 0.400 +Th2(OH)2+6 ClO4- 1.220 +Th2(OH)2+6 NO3- 0.690 +Th2(OH)3+5 Cl- 0.290 +Th2(OH)3+5 ClO4- 0.910 +Th2(OH)3+5 NO3- 0.690 +Th4(OH)12+4 Cl- 0.250 +Th4(OH)12+4 ClO4- 0.560 +Th4(OH)12+4 NO3- 0.420 +Th4(OH)8+8 Cl- 0.700 +Th4(OH)8+8 ClO4- 1.690 +Th4(OH)8+8 NO3- 1.590 +Th6(OH)14+10 Cl- 0.830 +Th6(OH)14+10 ClO4- 2.200 +Th6(OH)14+10 NO3- 2.900 +Th6(OH)15+9 Cl- 0.720 +Th6(OH)15+9 ClO4- 1.850 +Th6(OH)15+9 NO3- 2.200 +ThCl+3 Cl- 0.620 +ThCl+3 ClO4- 0.620 +ThF+3 ClO4- 0.480 +ThF+3 NO3- 0.250 +ThF2+2 ClO4- 0.300 +ThF2+2 NO3- 0.150 +ThF3+ ClO4- 0.100 +ThF3+ NO3- 0.000 +U(CO3)4-4 Na+ -0.090 +U(CO3)5-6 Na+ -0.300 +U(NO3)+3 ClO4- 0.620 +U(NO3)2+2 Cl- 0.236 +U(NO3)2+2 ClO4- 0.490 +U(OH)+3 Cl- 0.200 +U(OH)+3 ClO4- 0.480 +U(OH)2+2 Cl- 0.100 +U(OH)3+ Cl- 0.050 +U(SO4)+2 Cl- 0.149 +U(SO4)+2 ClO4- 0.300 +U+3 Cl- 0.230 +U+3 ClO4- 0.490 +U+4 Cl- 0.360 +U+4 ClO4- 0.760 +UBr+3 ClO4- 0.520 +UCl+3 Cl- 0.100 +UCl+3 ClO4- 0.500 +UF+3 Cl- 0.100 +UF+3 ClO4- 0.480 +UF2+2 Cl- 0.149 +UF2+2 ClO4- 0.300 +UF3+ Cl- 0.100 +UF3+ ClO4- 0.100 +UI+3 ClO4- 0.550 +UI+3 NO3- 0.560 +UO2(Cit)- Na+ -0.110 +UO2(CO3)2-2 Na+ -0.020 +UO2(CO3)3-4 Na+ -0.010 +UO2(CO3)3-5 Na+ -0.620 +UO2(NO3)+ Cl- 0.220 +UO2(NO3)+ ClO4- 0.330 +UO2(OH)+ Cl- -0.003 +UO2(OH)+ ClO4- -0.060 +UO2(OH)+ NO3- 0.510 +UO2(OH)3- Na+ -0.240 +UO2(OH)4-2 Na+ 0.010 +UO2(Ox)2-2 Na+ -0.180 +UO2(Ox)3-4 Na+ -0.010 +UO2(SO4)2-2 Na+ -0.120 +UO2+ Cl- 0.180 +UO2+ ClO4- 0.260 +UO2+2 Cl- 0.460 +UO2+2 ClO4- 0.460 +UO2+2 NO3- 0.460 +UO2Br+ Cl- 0.169 +UO2Br+ ClO4- 0.240 +UO2Cl+ Cl- 0.220 +UO2Cl+ ClO4- 0.330 +UO2F+ Cl- 0.040 +UO2F+ ClO4- 0.280 +UO2F3- Na+ -0.140 +UO2F4-2 Na+ -0.300 +Zn+2 Cl- 0.163 +Zn+2 ClO4- 0.330 +Zn+2 NO3- 0.160 +Zr(CO3)4-4 Na+ -0.090 +Zr(NO3)2+2 ClO4- 0.840 +Zr(OH)+3 ClO4- 0.570 +Zr(OH)2+2 ClO4- 0.620 +Zr(OH)6-2 Na+ -0.100 +Zr+4 Cl- 0.890 +Zr+4 ClO4- 0.890 +Zr+4 NO3- 0.890 +Zr4(OH)15+ ClO4- 0.090 +ZrCl+3 ClO4- 0.870 +ZrCl2+2 ClO4- 0.840 +ZrF+3 ClO4- 0.630 +ZrF2+2 ClO4- 0.470 +ZrF5- Na+ -0.140 +ZrF6-2 Na+ -0.150 +ZrNO3+3 ClO4- 0.880 SOLUTION_SPECIES -1.000H2O = H2O - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000H+ = H+ - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #89COX/WAG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000e- = e- - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #89COX/WAG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Acetate- = Acetate- - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -486.01 #kJ/mol #82WAG/EVA - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Adipate-2 = Adipate-2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ag+ = Ag+ - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: 105.79 #kJ/mol #95SIL/BID - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 = Al+3 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -538.4 #kJ/mol #95POK/HEL - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Am+3 = Am+3 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -616.7 #kJ/mol #95SIL/BID - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000AsO4-3 = AsO4-3 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -888.14 #kJ/mol #09RAN/FUG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000B(OH)4- = B(OH)4- - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -1345.116 #kJ/mol #99RAR/RAN - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ba+2 = Ba+2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -534.8 #kJ/mol #95SIL/BID - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Br- = Br- - log_k 0.000 #95SIL/BID - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -121.41 #kJ/mol #95SIL/BID - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000CO3-2 = CO3-2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -675.23 #kJ/mol #89COX/WAG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 = Ca+2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -543 #kJ/mol #89COX/WAG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 = Cd+2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -75.92 #kJ/mol #89COX/WAG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cit-3 = Cit-3 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -1519.92 #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cl- = Cl- - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -167.08 #kJ/mol #89COX/WAG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cm+3 = Cm+3 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -615 #kJ/mol #01KON2 - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cn- = Cn- - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: 150.624 #kJ/mol #92JOH/OEL - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Co+2 = Co+2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -57.6 #kJ/mol #98PLY/ZHA1 - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000CrO4-2 = CrO4-2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -879 #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cs+ = Cs+ - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -258 #kJ/mol #95SIL/BID - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cu+2 = Cu+2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: 64.9 #kJ/mol #92GRE/FUG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Edta-4 = Edta-4 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -1704.8 #kJ/mol #05HUM/AND - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 = Eu+3 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -605.331 #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000F- = F- - log_k 0.000 #95SIL/BID - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -335.35 #kJ/mol #95SIL/BID - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 = Fe+2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -90 #kJ/mol #98CHI - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000H2(PO4)- = H2(PO4)- - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -1302.6 #kJ/mol #89COX/WAG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000H4(SiO4) = H4(SiO4) - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -1461.194 #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000HGlu- = HGlu- - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000HIsa- = HIsa- - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Hf+4 = Hf+4 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -628.91 #kJ/mol #99VAS/LYT - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Hg+2 = Hg+2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: 170.21 #kJ/mol #92GRE/FUG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ho+3 = Ho+3 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -707.042 #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000I- = I- - log_k 0.000 #92GRE/FUG - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -56.78 #kJ/mol #92GRE/FUG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000K+ = K+ - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -252.14 #kJ/mol #89COX/WAG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Li+ = Li+ - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Malonate-2 = Malonate-2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 = Mg+2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -467 #kJ/mol #89COX/WAG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 = Mn+2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -220.8 #kJ/mol #95ROB/HEM - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000MoO4-2 = MoO4-2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -997 #kJ/mol #74OHA - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000NO3- = NO3- - log_k 0.000 #92GRE/FUG - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -206.85 #kJ/mol #92GRE/FUG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Na+ = Na+ - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -240.34 #kJ/mol #92GRE/FUG (89COX/WAG) - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Nb(OH)6- = Nb(OH)6- - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -1925.665 #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 = Ni+2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -55.012 #kJ/mol #05GAM/BUG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+2 = NpO2+2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -860.733 #kJ/mol #01LEM/FUG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Nta-3 = Nta-3 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ox-2 = Ox-2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -830.66 #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pa+4 = Pa+4 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -620 #kJ/mol #85BAR/PAR - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pb+2 = Pb+2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: 0.92 #kJ/mol #89COX/WAG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pd+2 = Pd+2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: 189.883 #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Phthalat-2 = Phthalat-2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+2 = PuO2+2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -822.036 #kJ/mol #01LEM/FUG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pyrophos-4 = Pyrophos-4 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ra+2 = Ra+2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -528.025 #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Rb+ = Rb+ - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -251.12 #kJ/mol #92GRE/FUG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000SO4-2 = SO4-2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -909.34 #kJ/mol #89COX/WAG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sb(OH)3 = Sb(OH)3 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -733.892 #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Scn- = Scn- - log_k 0.000 #92GRE/FUG - delta_h 0.000 #kJ/mol - # Enthalpy of formation: 76.4 #kJ/mol #92GRE/FUG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000SeO4-2 = SeO4-2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -603.5 #kJ/mol #05OLI/NOL - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sm+3 = Sm+3 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -691.199 #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 = Sn+2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -9.617 #kJ/mol #12GAM/GAJ - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 = Sr+2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -550.9 #kJ/mol #84BUS/PLUS - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Suberate-2 = Suberate-2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Succinat-2 = Succinat-2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000TcO(OH)2 = TcO(OH)2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -749.32 #kJ/mol - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 = Th+4 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -768.7 #kJ/mol #09RAN/FUG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 = UO2+2 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -1019 #kJ/mol #92GRE/FUG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Zn+2 = Zn+2 - log_k 0.000 #92GRE/FUG - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -153.39 #kJ/mol #92GRE/FUG - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Zr+4 = Zr+4 - log_k 0.000 - delta_h 0.000 #kJ/mol - # Enthalpy of formation: -608.5 #kJ/mol #05BRO/CUR - -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 - - -1.000Am+3 + 0.500H2O - 1.000H+ - 0.250O2 = Am+2 - log_k -60.375 #95SIL/BID - delta_h 401.958 #kJ/mol - # Enthalpy of formation: -354.624 #kJ/mol - -analytic 1.00448E+1 0E+0 -2.09957E+4 0E+0 0E+0 - -1.000Am+3 - 0.500H2O + 1.000H+ + 0.250O2 = Am+4 - log_k -22.715 - delta_h 70.819 #kJ/mol - # Enthalpy of formation: -406 #kJ/mol #95SIL/BID - -analytic -1.03081E+1 0E+0 -3.6991E+3 0E+0 0E+0 - -- 2.000H+ + 1.000Am+3 + 1.000H2O + 0.500O2 = AmO2+ - log_k -15.380 - delta_h 104.337 #kJ/mol #95SIL/BID - # Enthalpy of formation: -804.26 #kJ/mol - -analytic 2.89903E+0 0E+0 -5.44989E+3 0E+0 0E+0 - -- 1.000H+ + 1.000Am+3 + 0.500H2O + 0.750O2 = AmO2+2 - log_k -20.865 - delta_h 117.956 #kJ/mol #95SIL/BID - # Enthalpy of formation: -650.76 #kJ/mol - -analytic -2.00114E-1 0E+0 -6.16124E+3 0E+0 0E+0 - -2.000H+ + 1.000CO3-2 + 1.000H2O - 2.000O2 = CH4 - log_k -133.770 - delta_h 848.886 #kJ/mol - # Enthalpy of formation: -87.906 #kJ/mol #01SCH/SHO - -analytic 1.49482E+1 0E+0 -4.43403E+4 0E+0 0E+0 - -4.000H+ + 1.000CrO4-2 - 2.000H2O - 1.000O2 = Cr+2 - log_k -18.760 #04CHI - delta_h 137.587 #kJ/mol - # Enthalpy of formation: -157.62 #kJ/mol - -analytic 5.34417E+0 0E+0 -7.18666E+3 0E+0 0E+0 - -5.000H+ + 1.000CrO4-2 - 2.500H2O - 0.750O2 = Cr+3 - log_k 9.135 - delta_h -85.176 #kJ/mol - # Enthalpy of formation: -240.5 #kJ/mol #04CHI - -analytic -5.78709E+0 0E+0 4.44902E+3 0E+0 0E+0 - -1.000Cu+2 + 0.500H2O - 1.000H+ - 0.250O2 = Cu+ - log_k -18.855 - delta_h 146.652 #kJ/mol - # Enthalpy of formation: 71.67 #kJ/mol #82WAG/EVA - -analytic 6.8372E+0 0E+0 -7.66013E+3 0E+0 0E+0 - -1.000Eu+3 + 0.500H2O - 1.000H+ - 0.250O2 = Eu+2 - log_k -27.465 - delta_h 217.611 #kJ/mol - # Enthalpy of formation: -527.602 #kJ/mol #92JOH/OEL - -analytic 1.06587E+1 0E+0 -1.13666E+4 0E+0 0E+0 - -1.000Fe+2 - 0.500H2O + 1.000H+ + 0.250O2 = Fe+3 - log_k 8.485 - delta_h -98.882 #kJ/mol - # Enthalpy of formation: -49 #kJ/mol #98CHI - -analytic -8.83827E+0 0E+0 5.16493E+3 0E+0 0E+0 - -1.000H2O - 0.500O2 = H2 - log_k -46.070 - delta_h 275.563 #kJ/mol - # Enthalpy of formation: -4.2 #kJ/mol #82WAG/EVA - -analytic 2.20649E+0 0E+0 -1.43936E+4 0E+0 0E+0 - -3.000H+ + 1.000AsO4-3 - 0.500O2 = H3(AsO3) - log_k -2.960 - delta_h 139.873 #kJ/mol - # Enthalpy of formation: -742.2 #kJ/mol #09RAN/FUG - -analytic 2.15447E+1 0E+0 -7.30606E+3 0E+0 0E+0 - -1.000H+ + 1.000SO4-2 - 2.000O2 = HS- - log_k -138.270 - delta_h 868.772 #kJ/mol - # Enthalpy of formation: -16.3 #kJ/mol #89COX/WAG - -analytic 1.39321E+1 0E+0 -4.53791E+4 0E+0 0E+0 - -1.000H+ + 1.000SeO4-2 - 2.000O2 = HSe- - log_k -90.390 - delta_h 593.532 #kJ/mol - # Enthalpy of formation: 14.3 #kJ/mol #05OLI/NOL - -analytic 1.35922E+1 0E+0 -3.10023E+4 0E+0 0E+0 - -2.000Hg+2 + 1.000H2O - 2.000H+ - 0.500O2 = Hg2+2 - log_k -12.200 - delta_h 106.213 #kJ/mol - # Enthalpy of formation: 166.87 #kJ/mol #01LEM/FUG - -analytic 6.40769E+0 0E+0 -5.54788E+3 0E+0 0E+0 - -1.000I- + 1.500O2 = IO3- - log_k 17.410 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: -219.7 #kJ/mol #92GRE/FUG - -analytic 1.741E+1 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000NO3- + 1.000H2O - 2.000O2 = NH3 - log_k -61.960 #95SIL/BID - delta_h 387.242 #kJ/mol - # Enthalpy of formation: -81.17 #kJ/mol #95SIL/BID - -analytic 5.88179E+0 0E+0 -2.0227E+4 0E+0 0E+0 - -1.000Np+4 + 0.500H2O - 1.000H+ - 0.250O2 = Np+3 - log_k -17.795 - delta_h 168.720 #kJ/mol - # Enthalpy of formation: -527.184 #kJ/mol #01LEM/FUG - -analytic 1.17633E+1 0E+0 -8.81282E+3 0E+0 0E+0 - -1.000NpO2+ + 3.000H+ - 1.500H2O - 0.250O2 = Np+4 - log_k -11.285 - delta_h -9.620 #kJ/mol - # Enthalpy of formation: -556.022 #kJ/mol #01LEM/FUG - -analytic -1.29703E+1 0E+0 5.02461E+2 0E+0 0E+0 - -1.000NpO2+2 + 0.500H2O - 1.000H+ - 0.250O2 = NpO2+ - log_k -1.905 - delta_h 22.434 #kJ/mol - # Enthalpy of formation: -978.181 #kJ/mol #01LEM/FUG - -analytic 2.02517E+0 0E+0 -1.17178E+3 0E+0 0E+0 - -- 4.000H+ - 4.000e- + 2.000H2O = O2 - log_k -85.980 #89COX/WAG - delta_h 559.526 #kJ/mol - # Enthalpy of formation: -12.134 #kJ/mol #01SCH/SHO - -analytic 1.20446E+1 0E+0 -2.9226E+4 0E+0 0E+0 - -- 3.000H+ + 1.000Pa+4 + 1.500H2O + 0.250O2 = PaO2+ - log_k 25.715 #85BAR/PAR, 76BAE/MES - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.5715E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 + 0.500H2O - 1.000H+ - 0.250O2 = Pu+3 - log_k -3.805 - delta_h 87.987 #kJ/mol - # Enthalpy of formation: -591.79 #kJ/mol #01LEM/FUG - -analytic 1.16096E+1 0E+0 -4.59585E+3 0E+0 0E+0 - -1.000PuO2+ + 3.000H+ - 1.500H2O - 0.250O2 = Pu+4 - log_k -4.045 - delta_h -61.547 #kJ/mol - # Enthalpy of formation: -539.895 #kJ/mol #01LEM/FUG - -analytic -1.48275E+1 0E+0 3.21479E+3 0E+0 0E+0 - -1.000PuO2+2 + 0.500H2O - 1.000H+ - 0.250O2 = PuO2+ - log_k -5.675 - delta_h 51.791 #kJ/mol #01LEM/FUG - # Enthalpy of formation: -910.127 #kJ/mol - -analytic 3.39829E+0 0E+0 -2.7052E+3 0E+0 0E+0 - -2.000H+ + 2.000SO4-2 - 1.000H2O - 2.000O2 = S2O3-2 - log_k -133.400 - delta_h 856.296 #kJ/mol - # Enthalpy of formation: -652.286 #kJ/mol #04CHI - -analytic 1.66164E+1 0E+0 -4.47274E+4 0E+0 0E+0 - -2.000H+ + 2.000SO4-2 - 1.000H2O - 1.500O2 = S2O4-2 - log_k -118.270 - delta_h 761.149 #kJ/mol - # Enthalpy of formation: -735.5 #kJ/mol #82WAG/EVA - -analytic 1.50774E+1 0E+0 -3.97575E+4 0E+0 0E+0 - -1.000SO4-2 - 0.500O2 = SO3-2 - log_k -46.610 - delta_h 272.213 #kJ/mol - # Enthalpy of formation: -631.06 #kJ/mol #85GOL/PAR - -analytic 1.0796E+0 0E+0 -1.42187E+4 0E+0 0E+0 - -1.000Sb(OH)3 + 1.000H2O + 0.500O2 = Sb(OH)5 - log_k 21.250 #99LOT/OCH recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.125E+1 0E+0 0E+0 0E+0 0E+0 - -1.000SeO4-2 - 0.500O2 = SeO3-2 - log_k -14.950 #05OLI/NOL - delta_h 90.273 #kJ/mol - # Enthalpy of formation: -507.16 #kJ/mol #05OLI/NOL - -analytic 8.65128E-1 0E+0 -4.71528E+3 0E+0 0E+0 - -1.000Sn+2 - 1.000H2O + 2.000H+ + 0.500O2 = Sn+4 - log_k 30.010 #12GAM/GAJ; E°=0.384V for Sn2+/Sn4+ reaction ( I=0) - delta_h -301.645 #kJ/mol - # Enthalpy of formation: -31.499 #kJ/mol - -analytic -2.28359E+1 0E+0 1.5756E+4 0E+0 0E+0 - -1.000TcO(OH)2 - 1.000H+ - 0.500H2O + 0.750O2 = TcO4- - log_k 35.055 - delta_h -113.895 #kJ/mol - # Enthalpy of formation: -729.4 #kJ/mol #99RAR/RAN - -analytic 1.51016E+1 0E+0 5.94912E+3 0E+0 0E+0 - -1.000TcO4- + 0.500H2O - 1.000H+ - 0.250O2 = TcO4-2 - log_k -32.295 #99RAR/RAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.2295E+1 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 + 0.500H2O - 1.000H+ - 0.250O2 = U+3 - log_k -30.845 #92GRE/FUG - delta_h 241.982 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -489.1 #kJ/mol - -analytic 1.15483E+1 0E+0 -1.26396E+4 0E+0 0E+0 - -1.000UO2+2 + 2.000H+ - 1.000H2O - 0.500O2 = U+4 - log_k -33.950 #92GRE/FUG - delta_h 135.903 #kJ/mol - # Enthalpy of formation: -591.2 #kJ/mol #92GRE/FUG - -analytic -1.01409E+1 0E+0 -7.0987E+3 0E+0 0E+0 - -1.000UO2+2 + 0.500H2O - 1.000H+ - 0.250O2 = UO2+ - log_k -20.015 - delta_h 133.755 #kJ/mol - # Enthalpy of formation: -1025.127 #kJ/mol - -analytic 3.41775E+0 0E+0 -6.98647E+3 0E+0 0E+0 - - -2.000NpO2+2 - 2.000H+ + 2.000H2O = (NpO2)2(OH)2+2 - log_k -6.270 #01LEM/FUG - delta_h 44.996 #kJ/mol - # Enthalpy of formation: -2248.13 #kJ/mol - -analytic 1.61295E+0 0E+0 -2.3503E+3 0E+0 0E+0 - -2.000NpO2+2 - 3.000H+ + 1.000CO3-2 + 3.000H2O = (NpO2)2CO3(OH)3- - log_k -2.870 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.87E+0 0E+0 0E+0 0E+0 0E+0 - -3.000NpO2+2 + 6.000CO3-2 = (NpO2)3(CO3)6-6 - log_k 49.840 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.984E+1 0E+0 0E+0 0E+0 0E+0 - -3.000NpO2+2 - 5.000H+ + 5.000H2O = (NpO2)3(OH)5+ - log_k -17.120 #01LEM/FUG - delta_h 110.667 #kJ/mol - # Enthalpy of formation: -3900.682 #kJ/mol - -analytic 2.268E+0 0E+0 -5.78053E+3 0E+0 0E+0 - -2.000PuO2+2 - 2.000H+ + 2.000H2O = (PuO2)2(OH)2+2 - log_k -7.500 #01LEM/FUG - delta_h 43.583 #kJ/mol - # Enthalpy of formation: -2172.149 #kJ/mol - -analytic 1.35403E-1 0E+0 -2.2765E+3 0E+0 0E+0 - -3.000PuO2+2 + 6.000CO3-2 = (PuO2)3(CO3)6-6 - log_k 46.020 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.602E+1 0E+0 0E+0 0E+0 0E+0 - -1.000TcO(OH)2 - 1.000H+ + 1.000H2O = (TcO)(OH)3- - log_k -10.800 - delta_h 39.030 #kJ/mol #97NGU/LAN - # Enthalpy of formation: -996.12 #kJ/mol - -analytic -3.96225E+0 0E+0 -2.03868E+3 0E+0 0E+0 - -2.000Th+4 - 2.000H+ + 2.000Edta-4 + 2.000H2O = (Th(OH)(Edta))2-2 - log_k 43.700 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.37E+1 0E+0 0E+0 0E+0 0E+0 - -2.000U+4 - 2.000H+ + 2.000Edta-4 + 2.000H2O = (U(OH)(Edta))2-2 - log_k 51.700 #63ERM/KRO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.17E+1 0E+0 0E+0 0E+0 0E+0 - -11.000UO2+2 - 12.000H+ + 6.000CO3-2 + 12.000H2O = (UO2)11(CO3)6(OH)12-2 - log_k 36.430 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.643E+1 0E+0 0E+0 0E+0 0E+0 - -2.000UO2+2 - 3.000H+ + 1.000CO3-2 + 3.000H2O = (UO2)2(CO3)(OH)3- - log_k -0.860 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -8.6E-1 0E+0 0E+0 0E+0 0E+0 - -2.000UO2+2 + 2.000Cit-3 = (UO2)2(Cit)2-2 - log_k 21.300 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.13E+1 0E+0 0E+0 0E+0 0E+0 - -2.000UO2+2 + 1.000Edta-4 = (UO2)2(Edta) - log_k 20.600 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.06E+1 0E+0 0E+0 0E+0 0E+0 - -2.000UO2+2 + 1.000NpO2+2 + 6.000CO3-2 = (UO2)2(NpO2)(CO3)6-6 - log_k 53.590 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.359E+1 0E+0 0E+0 0E+0 0E+0 - -2.000UO2+2 - 1.000H+ + 1.000H2O = (UO2)2(OH)+3 - log_k -2.700 #92GRE/FUG - delta_h 14.354 #kJ/mol - # Enthalpy of formation: -2309.476 #kJ/mol - -analytic -1.85291E-1 0E+0 -7.49761E+2 0E+0 0E+0 - -2.000UO2+2 - 2.000H+ + 2.000H2O = (UO2)2(OH)2+2 - log_k -5.620 #92GRE/FUG - delta_h 37.595 #kJ/mol - # Enthalpy of formation: -2572.065 #kJ/mol - -analytic 9.66352E-1 0E+0 -1.96372E+3 0E+0 0E+0 - -3.000UO2+2 - 3.000H+ + 1.000CO3-2 + 3.000H2O = (UO2)3(CO3)(OH)3+ - log_k 0.660 #92GRE/FUG - delta_h 81.159 #kJ/mol - # Enthalpy of formation: -4361.23 #kJ/mol - -analytic 1.48784E+1 0E+0 -4.23922E+3 0E+0 0E+0 - -3.000UO2+2 + 6.000CO3-2 = (UO2)3(CO3)6-6 - log_k 54.000 #92GRE/FUG - delta_h -62.700 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -7171.08 #kJ/mol - -analytic 4.30154E+1 0E+0 3.27504E+3 0E+0 0E+0 - -3.000UO2+2 - 4.000H+ + 4.000H2O = (UO2)3(OH)4+2 - log_k -11.900 #92GRE/FUG - delta_h 84.264 #kJ/mol - # Enthalpy of formation: -4251.906 #kJ/mol - -analytic 2.8624E+0 0E+0 -4.40141E+3 0E+0 0E+0 - -3.000UO2+2 - 5.000H+ + 5.000H2O = (UO2)3(OH)5+ - log_k -15.550 #92GRE/FUG - delta_h 97.063 #kJ/mol - # Enthalpy of formation: -4389.086 #kJ/mol - -analytic 1.45468E+0 0E+0 -5.06995E+3 0E+0 0E+0 - -3.000UO2+2 - 7.000H+ + 7.000H2O = (UO2)3(OH)7- - log_k -32.200 #92SAN/BRU - delta_h 229.868 #kJ/mol - # Enthalpy of formation: -4827.942 #kJ/mol - -analytic 8.07109E+0 0E+0 -1.20068E+4 0E+0 0E+0 - -4.000UO2+2 - 7.000H+ + 7.000H2O = (UO2)4(OH)7+ - log_k -21.900 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.19E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ag+ + 2.000CO3-2 = Ag(CO3)2-3 - log_k 2.160 #97SVE/SHO - delta_h -28.044 #kJ/mol - # Enthalpy of formation: -1272.714 #kJ/mol - -analytic -2.75309E+0 0E+0 1.46484E+3 0E+0 0E+0 - -1.000Ag+ + 1.000HS- = Ag(HS) - log_k 14.050 #74NAU/RYZ in 91BAL/NOR - delta_h -78.826 #kJ/mol - # Enthalpy of formation: 10.664 #kJ/mol - -analytic 2.40298E-1 0E+0 4.11736E+3 0E+0 0E+0 - -1.000Ag+ + 2.000HS- = Ag(HS)2- - log_k 18.450 #74NAU/RYZ in 91BAL/NOR - delta_h -105.805 #kJ/mol - # Enthalpy of formation: -32.615 #kJ/mol - -analytic -8.62131E-2 0E+0 5.52657E+3 0E+0 0E+0 - -1.000Ag+ - 1.000H+ + 1.000H2O = Ag(OH) - log_k -12.000 #76BAE/MES - delta_h 47.178 #kJ/mol - # Enthalpy of formation: -132.862 #kJ/mol - -analytic -3.73478E+0 0E+0 -2.46427E+3 0E+0 0E+0 - -1.000Ag+ - 2.000H+ + 2.000H2O = Ag(OH)2- - log_k -24.000 #76BAE/MES - delta_h 111.634 #kJ/mol - # Enthalpy of formation: -354.236 #kJ/mol - -analytic -4.44259E+0 0E+0 -5.83104E+3 0E+0 0E+0 - -1.000Ag+ + 1.000S2O3-2 = Ag(S2O3)- - log_k 9.230 #74BEL/MAR in 82HÖG - delta_h -58.994 #kJ/mol #74BEL/MAR in 82HÖG - # Enthalpy of formation: -601.724 #kJ/mol - -analytic -1.10529E+0 0E+0 3.08147E+3 0E+0 0E+0 - -1.000Ag+ + 2.000S2O3-2 = Ag(S2O3)2-3 - log_k 13.640 #72POU/RIG in 82HÖG - delta_h -94.450 #kJ/mol - # Enthalpy of formation: -1285.7 #kJ/mol #82WAG/EVA - -analytic -2.90691E+0 0E+0 4.93346E+3 0E+0 0E+0 - -1.000Ag+ + 1.000SO3-2 = Ag(SO3)- - log_k 5.210 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.21E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ag+ + 1.000SO4-2 = Ag(SO4)- - log_k 1.380 - delta_h 4.646 #kJ/mol - # Enthalpy of formation: -798.904 #kJ/mol - -analytic 2.19394E+0 0E+0 -2.42677E+2 0E+0 0E+0 - -1.000Ag+ + 3.000H+ + 3.000Cn- + 3.000HSe- - 3.000H2O + 1.500O2 = Ag(SeCn)3-2 - log_k 181.900 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.819E+2 0E+0 0E+0 0E+0 0E+0 - -1.000Ag+ + 1.000SeO3-2 = Ag(SeO3)- - log_k 3.200 #Data from 68MEH and 69MEH/GUB in 05OLI/NOL corrected to I=0 by DH - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.2E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ag+ + 1.000Br- = AgBr - log_k 4.240 #91BAL/NOR, 68WAG - delta_h -23.129 #kJ/mol - # Enthalpy of formation: -38.749 #kJ/mol - -analytic 1.87979E-1 0E+0 1.20811E+3 0E+0 0E+0 - -1.000Ag+ + 2.000Br- = AgBr2- - log_k 7.280 #91BAL/NOR, 68WAG - delta_h -45.296 #kJ/mol - # Enthalpy of formation: -182.326 #kJ/mol - -analytic -6.55507E-1 0E+0 2.36597E+3 0E+0 0E+0 - -1.000Ag+ + 3.000Br- = AgBr3-2 - log_k 8.710 #91BAL/NOR, 68WAG - delta_h -66.741 #kJ/mol - # Enthalpy of formation: -325.181 #kJ/mol - -analytic -2.9825E+0 0E+0 3.48612E+3 0E+0 0E+0 - -1.000Ag+ + 1.000CO3-2 = AgCO3- - log_k 2.690 #97SVE/SHO - delta_h -22.832 #kJ/mol - # Enthalpy of formation: -592.272 #kJ/mol - -analytic -1.30999E+0 0E+0 1.1926E+3 0E+0 0E+0 - -1.000Ag+ + 1.000Cl- = AgCl - log_k 3.270 #91BAL/NOR - delta_h -17.099 #kJ/mol - # Enthalpy of formation: -78.389 #kJ/mol - -analytic 2.74388E-1 0E+0 8.93142E+2 0E+0 0E+0 - -1.000Ag+ + 2.000Cl- = AgCl2- - log_k 5.270 #91BAL/NOR - delta_h -28.752 #kJ/mol - # Enthalpy of formation: -257.122 #kJ/mol - -analytic 2.32873E-1 0E+0 1.50182E+3 0E+0 0E+0 - -1.000Ag+ + 3.000Cl- = AgCl3-2 - log_k 5.290 #91BAL/NOR - delta_h -29.163 #kJ/mol - # Enthalpy of formation: -424.613 #kJ/mol - -analytic 1.80869E-1 0E+0 1.52329E+3 0E+0 0E+0 - -1.000Ag+ + 4.000Cl- = AgCl4-3 - log_k 5.510 #91BAL/NOR - delta_h -26.094 #kJ/mol - # Enthalpy of formation: -588.624 #kJ/mol - -analytic 9.38534E-1 0E+0 1.36298E+3 0E+0 0E+0 - -1.000Ag+ + 1.000I- = AgI - log_k 6.580 #76SMI/MAR - delta_h -36.962 #kJ/mol - # Enthalpy of formation: 12.048 #kJ/mol - -analytic 1.04545E-1 0E+0 1.93066E+3 0E+0 0E+0 - -1.000Ag+ + 2.000I- = AgI2- - log_k 11.700 #76SMI/MAR - delta_h -76.578 #kJ/mol - # Enthalpy of formation: -84.348 #kJ/mol - -analytic -1.71587E+0 0E+0 3.99994E+3 0E+0 0E+0 - -1.000Ag+ + 3.000I- = AgI3-2 - log_k 13.280 - delta_h -114.911 #kJ/mol - # Enthalpy of formation: -179.461 #kJ/mol - -analytic -6.85151E+0 0E+0 6.00221E+3 0E+0 0E+0 - -1.000Ag+ + 1.000NO3- = AgNO3 - log_k -0.290 #91BAL/NOR, 68WAG - delta_h -0.740 #kJ/mol - # Enthalpy of formation: -101.8 #kJ/mol #82WAG/EVA - -analytic -4.19642E-1 0E+0 3.86528E+1 0E+0 0E+0 - -1.000Al+3 + 1.000Cit-3 = Al(Cit) - log_k 9.900 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.9E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 - 1.000H+ + 2.000Cit-3 + 1.000H2O = Al(Cit)2(OH)-4 - log_k 10.190 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.019E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 + 2.000Cit-3 = Al(Cit)2-3 - log_k 14.130 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.413E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 + 1.000Edta-4 = Al(Edta)- - log_k 19.080 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.908E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 + 1.000H+ + 1.000Cit-3 = Al(HCit)+ - log_k 12.900 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 + 1.000H+ + 1.000Edta-4 = Al(HEdta) - log_k 21.820 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.182E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 + 1.000H+ + 1.000Nta-3 = Al(HNta)+ - log_k 15.130 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.513E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 + 1.000H+ + 1.000Ox-2 = Al(HOx)+2 - log_k 7.500 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7.5E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 + 1.000IO3- = Al(IO3)+2 - log_k 2.460 #estimation NEA87 08/2/95 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.46E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 + 2.000IO3- = Al(IO3)2+ - log_k 4.300 #estimation NEA87 08/2/95 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.3E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 + 1.000Nta-3 = Al(Nta) - log_k 13.230 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.323E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 - 2.000H+ + 1.000Nta-3 + 2.000H2O = Al(Nta)(OH)2-2 - log_k -0.300 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 + 2.000Nta-3 = Al(Nta)2-3 - log_k 20.800 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.08E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Al(OH)(Cit)- - log_k 8.100 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.1E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Al(OH)(Edta)-2 - log_k 13.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Al(OH)(Nta)- - log_k 6.790 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 - 1.000H+ + 1.000H2O = Al(OH)+2 - log_k -4.950 #95POK/HEL - delta_h 49.760 #kJ/mol - # Enthalpy of formation: -774.47 #kJ/mol - -analytic 3.76756E+0 0E+0 -2.59914E+3 0E+0 0E+0 - -1.000Al+3 - 2.000H+ + 1.000Edta-4 + 2.000H2O = Al(OH)2(Edta)-3 - log_k 2.300 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 - 2.000H+ + 2.000H2O = Al(OH)2+ - log_k -10.580 - delta_h 98.264 #kJ/mol - # Enthalpy of formation: -1011.796 #kJ/mol #95POK/HEL - -analytic 6.63509E+0 0E+0 -5.13268E+3 0E+0 0E+0 - -1.000Al+3 - 2.000H+ + 1.000F- + 2.000H2O = Al(OH)2F - log_k -4.210 - delta_h 118.636 #kJ/mol - # Enthalpy of formation: -1326.774 #kJ/mol #01TAG/SCH - -analytic 1.65741E+1 0E+0 -6.19678E+3 0E+0 0E+0 - -1.000Al+3 - 2.000H+ + 2.000F- + 2.000H2O = Al(OH)2F2- - log_k -1.990 - delta_h 134.839 #kJ/mol - # Enthalpy of formation: -1645.921 #kJ/mol #01TAG/SCH - -analytic 2.16327E+1 0E+0 -7.04312E+3 0E+0 0E+0 - -1.000Al+3 - 3.000H+ + 3.000H2O = Al(OH)3 - log_k -16.420 - delta_h 144.686 #kJ/mol - # Enthalpy of formation: -1251.204 #kJ/mol #95POK/HEL - -analytic 8.92786E+0 0E+0 -7.55747E+3 0E+0 0E+0 - -1.000Al+3 - 4.000H+ + 4.000H2O = Al(OH)4- - log_k -22.870 - delta_h 180.881 #kJ/mol - # Enthalpy of formation: -1500.839 #kJ/mol #95POK/HEL - -analytic 8.81894E+0 0E+0 -9.44806E+3 0E+0 0E+0 - -1.000Al+3 + 1.000Ox-2 = Al(Ox)+ - log_k 9.400 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.4E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 + 2.000Ox-2 = Al(Ox)2- - log_k 15.390 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.539E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 + 3.000Ox-2 = Al(Ox)3-3 - log_k 18.300 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.83E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 + 1.000SO4-2 = Al(SO4)+ - log_k 3.170 #01TAG/SCH - delta_h 18.870 #kJ/mol - # Enthalpy of formation: -1428.87 #kJ/mol - -analytic 6.47588E+0 0E+0 -9.85647E+2 0E+0 0E+0 - -2.000Al+3 - 2.000H+ + 4.000Ox-2 + 2.000H2O = Al2(Ox)4(OH)2-4 - log_k -6.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6E+0 0E+0 0E+0 0E+0 0E+0 - -3.000Al+3 - 4.000H+ + 3.000Cit-3 + 4.000H2O = Al3(Cit)3(OH)4-4 - log_k 20.600 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.06E+1 0E+0 0E+0 0E+0 0E+0 - -3.000Al+3 - 3.000H+ + 3.000Ox-2 + 3.000H2O = Al3(Ox)3(OH)3 - log_k 16.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.6E+1 0E+0 0E+0 0E+0 0E+0 - -4.000Al+3 - 4.000H+ + 4.000Ox-2 + 4.000H2O = Al4(Ox)4(OH)4 - log_k 21.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.1E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Al+3 + 1.000F- = AlF+2 - log_k 6.980 #01TAG/SCH - delta_h -0.346 #kJ/mol - # Enthalpy of formation: -874.096 #kJ/mol - -analytic 6.91938E+0 0E+0 1.80728E+1 0E+0 0E+0 - -1.000Al+3 + 2.000F- = AlF2+ - log_k 12.500 #01TAG/SCH - delta_h 0.420 #kJ/mol - # Enthalpy of formation: -1208.68 #kJ/mol - -analytic 1.25736E+1 0E+0 -2.19381E+1 0E+0 0E+0 - -1.000Al+3 + 3.000F- = AlF3 - log_k 16.550 #01TAG/SCH - delta_h 0.615 #kJ/mol - # Enthalpy of formation: -1543.835 #kJ/mol - -analytic 1.66577E+1 0E+0 -3.21236E+1 0E+0 0E+0 - -1.000Al+3 + 4.000F- = AlF4- - log_k 18.930 #01TAG/SCH - delta_h 0.823 #kJ/mol - # Enthalpy of formation: -1878.977 #kJ/mol - -analytic 1.90742E+1 0E+0 -4.29882E+1 0E+0 0E+0 - -1.000Al+3 - 1.000H+ + 1.000H4(SiO4) = AlH3SiO4+2 - log_k -2.380 #01TAG/SCH - delta_h 77.389 #kJ/mol - # Enthalpy of formation: -1922.205 #kJ/mol - -analytic 1.1178E+1 0E+0 -4.0423E+3 0E+0 0E+0 - -1.000Al+3 - 1.000H+ + 2.000F- + 1.000H2O = AlOHF2 - log_k 0.210 - delta_h 139.337 #kJ/mol - # Enthalpy of formation: -1355.593 #kJ/mol #01TAG/SCH - -analytic 2.46208E+1 0E+0 -7.27807E+3 0E+0 0E+0 - -1.000Am+3 + 1.000Acetate- = Am(Acetate)+2 - log_k 2.940 #11RIC/GRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.94E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Am+3 + 2.000Acetate- = Am(Acetate)2+ - log_k 5.070 #69MOS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.07E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Am+3 + 3.000Acetate- = Am(Acetate)3 - log_k 6.540 #69MOS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.54E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Am+3 + 1.000CO3-2 = Am(CO3)+ - log_k 7.900 #recalculated from 03GUI/FAN - delta_h 158.156 #kJ/mol - # Enthalpy of formation: -1133.774 #kJ/mol - -analytic 3.56077E+1 0E+0 -8.26105E+3 0E+0 0E+0 - -1.000Am+3 + 2.000CO3-2 = Am(CO3)2- - log_k 12.600 #recalculated from 03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.26E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Am+3 + 3.000CO3-2 = Am(CO3)3-3 - log_k 14.600 #Recalculated from 03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.46E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Am+3 + 5.000CO3-2 - 0.500H2O + 1.000H+ + 0.250O2 = Am(CO3)5-6 - log_k 16.395 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.6395E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Am+3 + 1.000Cit-3 = Am(Cit) - log_k 8.550 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.55E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Am+3 + 2.000Cit-3 = Am(Cit)2-3 - log_k 13.900 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.39E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Am+3 + 1.000Edta-4 = Am(Edta)- - log_k 19.670 #05HUM/AND - delta_h -10.600 #kJ/mol - # Enthalpy of formation: -2332.1 #kJ/mol - -analytic 1.7813E+1 0E+0 5.53676E+2 0E+0 0E+0 - -1.000Am+3 + 1.000H2(PO4)- = Am(H2PO4)+2 - log_k 3.000 #95SIL/BID - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000Am+3 + 1.000CO3-2 = Am(HCO3)+2 - log_k 13.430 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.343E+1 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000Am+3 + 1.000Cit-3 = Am(HCit)+ - log_k 12.860 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.286E+1 0E+0 0E+0 0E+0 0E+0 - -2.000H+ + 1.000Am+3 + 2.000Cit-3 = Am(HCit)2- - log_k 23.520 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.352E+1 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000Am+3 + 1.000Edta-4 = Am(HEdta) - log_k 21.840 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.184E+1 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000Am+3 + 1.000H2(PO4)- = Am(HPO4)+ - log_k -1.740 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.74E+0 0E+0 0E+0 0E+0 0E+0 - -- 2.000H+ + 1.000Am+3 + 2.000H2(PO4)- = Am(HPO4)2- - log_k -5.310 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.31E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Am+3 + 1.000NO3- = Am(NO3)+2 - log_k 1.330 #95SIL/BID - delta_h 1.800 #kJ/mol #09SKE/PAN - # Enthalpy of formation: -821.75 #kJ/mol - -analytic 1.64535E+0 0E+0 -9.40204E+1 0E+0 0E+0 - -1.000Am+3 + 1.000Nta-3 = Am(Nta) - log_k 13.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Am+3 + 2.000Nta-3 = Am(Nta)2-3 - log_k 22.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.2E+1 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000Am+3 + 1.000H2O = Am(OH)+2 - log_k -7.200 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE - delta_h 78.411 #kJ/mol - # Enthalpy of formation: -824.119 #kJ/mol - -analytic 6.537E+0 0E+0 -4.09569E+3 0E+0 0E+0 - -- 2.000H+ + 1.000Am+3 + 2.000H2O = Am(OH)2+ - log_k -15.100 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE - delta_h 143.704 #kJ/mol - # Enthalpy of formation: -1044.656 #kJ/mol - -analytic 1.00758E+1 0E+0 -7.50617E+3 0E+0 0E+0 - -- 3.000H+ + 1.000Am+3 + 3.000H2O = Am(OH)3 - log_k -26.200 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE - delta_h 230.125 #kJ/mol - # Enthalpy of formation: -1244.065 #kJ/mol - -analytic 1.41161E+1 0E+0 -1.20202E+4 0E+0 0E+0 - -- 3.000H+ + 1.000Am+3 + 1.000HGlu- + 3.000H2O = Am(OH)3(HGlu)- - log_k -19.700 #05TIT/WIE - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.97E+1 0E+0 0E+0 0E+0 0E+0 - -- 3.000H+ + 1.000Am+3 + 1.000HIsa- + 3.000H2O = Am(OH)3(HIsa)- - log_k -21.500 #05TIT/WIE - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.15E+1 0E+0 0E+0 0E+0 0E+0 - -- 4.000H+ + 1.000Am+3 + 4.000H2O = Am(OH)4- - log_k -40.700 #07NEC/ALT2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.07E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Am+3 + 1.000Ox-2 = Am(Ox)+ - log_k 6.510 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.51E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Am+3 + 2.000Ox-2 = Am(Ox)2- - log_k 10.710 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.071E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Am+3 + 3.000Ox-2 = Am(Ox)3-3 - log_k 13.000 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 - -- 4.000H+ + 1.000Am+3 + 2.000H2(PO4)- = Am(PO4)2-3 - log_k -19.430 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.943E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Am+3 + 1.000Phthalat-2 = Am(Phthalat)+ - log_k 4.930 #In analogy with Cm - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.93E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Am+3 + 1.000SO4-2 = Am(SO4)+ - log_k 3.450 #12GRI/GAR1 - delta_h 15.493 #kJ/mol - # Enthalpy of formation: -1510.547 #kJ/mol - -analytic 6.16425E+0 0E+0 -8.09255E+2 0E+0 0E+0 - -1.000Am+3 + 2.000SO4-2 = Am(SO4)2- - log_k 4.570 #12GRI/GAR1 - delta_h 20.927 #kJ/mol - # Enthalpy of formation: -2414.453 #kJ/mol - -analytic 8.23625E+0 0E+0 -1.09309E+3 0E+0 0E+0 - -1.000Am+3 + 1.000Cl- = AmCl+2 - log_k 0.240 #97KÖN/FAN - delta_h 25.106 #kJ/mol - # Enthalpy of formation: -758.674 #kJ/mol - -analytic 4.63838E+0 0E+0 -1.31138E+3 0E+0 0E+0 - -1.000Am+3 + 2.000Cl- = AmCl2+ - log_k -0.740 #97KÖN/FAN - delta_h 40.568 #kJ/mol - # Enthalpy of formation: -910.292 #kJ/mol - -analytic 6.3672E+0 0E+0 -2.11901E+3 0E+0 0E+0 - -1.000Am+3 + 1.000F- = AmF+2 - log_k 3.400 #03GUI/FAN - delta_h 27.134 #kJ/mol - # Enthalpy of formation: -924.916 #kJ/mol - -analytic 8.15367E+0 0E+0 -1.41731E+3 0E+0 0E+0 - -1.000Am+3 + 2.000F- = AmF2+ - log_k 5.800 #95SIL/BID - delta_h 22.320 #kJ/mol - # Enthalpy of formation: -1265.08 #kJ/mol - -analytic 9.71029E+0 0E+0 -1.16585E+3 0E+0 0E+0 - -1.000Am+3 + 3.000F- = AmF3 - log_k 10.820 #69AZI/LYL - delta_h -12.119 #kJ/mol - # Enthalpy of formation: -1634.869 #kJ/mol - -analytic 8.69685E+0 0E+0 6.33019E+2 0E+0 0E+0 - -1.000AmO2+ + 1.000CO3-2 = AmO2(CO3)- - log_k 5.100 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.1E+0 0E+0 0E+0 0E+0 0E+0 - -1.000AmO2+ + 2.000CO3-2 = AmO2(CO3)2-3 - log_k 6.700 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.7E+0 0E+0 0E+0 0E+0 0E+0 - -1.000AmO2+ + 3.000CO3-2 = AmO2(CO3)3-5 - log_k 5.100 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.1E+0 0E+0 0E+0 0E+0 0E+0 - -- 2.000H+ + 1.000AmO2+ + 2.000H2O = AmO2(OH)2- - log_k -23.600 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.36E+1 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000AmO2+ + 1.000H2O = AmO2OH - log_k -11.300 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.13E+1 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000Am+3 + 1.000H4(SiO4) = AmOSi(OH)3+2 - log_k -2.310 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.31E+0 0E+0 0E+0 0E+0 0E+0 - -- 2.000H+ + 1.000Am+3 + 1.000H2(PO4)- = AmPO4 - log_k -7.760 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -7.76E+0 0E+0 0E+0 0E+0 0E+0 - -- 3.000H+ + 1.000H3(AsO3) = AsO3-3 - log_k -38.590 #79IVA/VOR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.859E+1 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000B(OH)4- - 1.000H2O = B(OH)3 - log_k 9.240 - delta_h -13.514 #kJ/mol - # Enthalpy of formation: -1072.8 #kJ/mol #01LEM/FUG - -analytic 6.87245E+0 0E+0 7.05884E+2 0E+0 0E+0 - -2.000H+ + 3.000B(OH)4- - 7.000H2O = B3O5- - log_k 20.900 #97CRO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.09E+1 0E+0 0E+0 0E+0 0E+0 - -2.000H+ + 4.000B(OH)4- - 9.000H2O = B4O7-2 - log_k 21.900 #97CRO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.19E+1 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000F- + 1.000B(OH)4- - 1.000H2O = BF(OH)3- - log_k 8.940 #77NOR/JEN - delta_h -39.078 #kJ/mol #77NOR/JEN - # Enthalpy of formation: -1433.714 #kJ/mol - -analytic 2.09384E+0 0E+0 2.04118E+3 0E+0 0E+0 - -2.000H+ + 2.000F- + 1.000B(OH)4- - 2.000H2O = BF2(OH)2- - log_k 16.970 #77NOR/JEN - delta_h -38.702 #kJ/mol #77NOR/JEN - # Enthalpy of formation: -1482.858 #kJ/mol - -analytic 1.01897E+1 0E+0 2.02154E+3 0E+0 0E+0 - -3.000H+ + 3.000F- + 1.000B(OH)4- - 3.000H2O = BF3(OH)- - log_k 23.010 #77NOR/JEN - delta_h -38.326 #kJ/mol #77NOR/JEN - # Enthalpy of formation: -1532.002 #kJ/mol - -analytic 1.62956E+1 0E+0 2.0019E+3 0E+0 0E+0 - -4.000H+ + 4.000F- + 1.000B(OH)4- - 4.000H2O = BF4- - log_k 29.620 #77NOR/JEN - delta_h 73.680 #kJ/mol #77NOR/JEN - # Enthalpy of formation: -1616.876 #kJ/mol - -analytic 4.25282E+1 0E+0 -3.84857E+3 0E+0 0E+0 - -1.000Ba+2 + 1.000CO3-2 = Ba(CO3) - log_k 2.710 #86BUS/PLU - delta_h 14.841 #kJ/mol #86BUS/PLU - # Enthalpy of formation: -1195.189 #kJ/mol - -analytic 5.31003E+0 0E+0 -7.75198E+2 0E+0 0E+0 - -1.000Ba+2 + 1.000H+ + 1.000CO3-2 = Ba(HCO3)+ - log_k 11.310 #86BUS/PLU - delta_h 8.560 #kJ/mol #86BUS/PLU - # Enthalpy of formation: -1201.47 #kJ/mol - -analytic 1.28096E+1 0E+0 -4.47119E+2 0E+0 0E+0 - -1.000Ba+2 + 1.000NO3- = Ba(NO3)+ - log_k -0.310 - delta_h 6.819 #kJ/mol - # Enthalpy of formation: -734.831 #kJ/mol - -analytic 8.84636E-1 0E+0 -3.56181E+2 0E+0 0E+0 - -1.000Ba+2 - 1.000H+ + 1.000H2O = Ba(OH)+ - log_k -13.470 #76BAE/MES - delta_h 87.395 #kJ/mol - # Enthalpy of formation: -733.235 #kJ/mol - -analytic 1.84092E+0 0E+0 -4.56495E+3 0E+0 0E+0 - -1.000Ba+2 + 1.000SO4-2 = Ba(SO4) - log_k 2.700 #76SMI/MAR - delta_h 7.367 #kJ/mol - # Enthalpy of formation: -1436.773 #kJ/mol - -analytic 3.99064E+0 0E+0 -3.84805E+2 0E+0 0E+0 - -1.000Ba+2 + 1.000B(OH)4- = BaB(OH)4+ - log_k 1.490 #80BAS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.49E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ba+2 + 1.000F- = BaF+ - log_k 0.400 - delta_h 6.697 #kJ/mol - # Enthalpy of formation: -863.452 #kJ/mol #97SVE/SHO - -analytic 1.57326E+0 0E+0 -3.49808E+2 0E+0 0E+0 - -2.000H+ + 1.000CO3-2 - 1.000H2O - 0.500O2 = CO - log_k -31.390 - delta_h 262.373 #kJ/mol - # Enthalpy of formation: -120.96 #kJ/mol #82WAG/EVA - -analytic 1.45757E+1 0E+0 -1.37047E+4 0E+0 0E+0 - -2.000H+ + 1.000CO3-2 - 1.000H2O = CO2 - log_k 16.680 - delta_h -23.860 #kJ/mol - # Enthalpy of formation: -413.26 #kJ/mol #89COX/WAG - -analytic 1.24999E+1 0E+0 1.24629E+3 0E+0 0E+0 - -1.000Ca+2 + 1.000Acetate- = Ca(Acetate)+ - log_k 1.120 #95DER/DIG - delta_h -19.338 #kJ/mol - # Enthalpy of formation: -1048.348 #kJ/mol - -analytic -2.26787E+0 0E+0 1.01009E+3 0E+0 0E+0 - -1.000Ca+2 + 1.000Adipate-2 = Ca(Adipate) - log_k 2.190 #04MAR/SMI from 40TOP/DAV - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.19E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 - 3.000H+ + 1.000Am+3 + 3.000H2O = Ca(Am(OH)3)+2 - log_k -26.300 #07RAB/ALT - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000AsO4-3 = Ca(AsO4)- - log_k 5.770 #10MAR/ACC - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.77E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000Cit-3 = Ca(Cit)- - log_k 4.800 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: -2062.92 #kJ/mol - -analytic 4.8E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 - 3.000H+ + 1.000Cm+3 + 3.000H2O = Ca(Cm(OH)3)+2 - log_k -26.300 #07RAB/ALT - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000Edta-4 = Ca(Edta)-2 - log_k 12.690 #05HUM/AND - delta_h -22.200 #kJ/mol - # Enthalpy of formation: -2270 #kJ/mol - -analytic 8.80073E+0 0E+0 1.15959E+3 0E+0 0E+0 - -1.000Ca+2 + 1.000Eu+3 - 3.000H+ + 3.000H2O = Ca(Eu(OH)3)+2 - log_k -26.300 #07RAB/ALT - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 2.000H+ + 1.000AsO4-3 = Ca(H2AsO4)+ - log_k 19.870 #10MAR/ACC - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.987E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 2.000H+ + 1.000Cit-3 = Ca(H2Cit)+ - log_k 12.670 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.267E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000H2(PO4)- = Ca(H2PO4)+ - log_k 1.410 #68CHU/MAR - delta_h 14.226 #kJ/mol #68CHU/MAR - # Enthalpy of formation: -1831.374 #kJ/mol - -analytic 3.90228E+0 0E+0 -7.43075E+2 0E+0 0E+0 - -1.000Ca+2 - 1.000H+ + 1.000H4(SiO4) = Ca(H3SiO4)+ - log_k -8.830 #97SVE/SHO - delta_h 31.633 #kJ/mol - # Enthalpy of formation: -1972.561 #kJ/mol - -analytic -3.28814E+0 0E+0 -1.6523E+3 0E+0 0E+0 - -1.000Ca+2 + 1.000H+ + 1.000AsO4-3 = Ca(HAsO4) - log_k 13.900 #10MAR/ACC - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.39E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000H+ + 1.000CO3-2 = Ca(HCO3)+ - log_k 11.430 #96BOU1 - delta_h -23.597 #kJ/mol - # Enthalpy of formation: -1241.827 #kJ/mol - -analytic 7.29599E+0 0E+0 1.23256E+3 0E+0 0E+0 - -1.000Ca+2 + 1.000H+ + 1.000Cit-3 = Ca(HCit) - log_k 9.280 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.28E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000H+ + 1.000Edta-4 = Ca(HEdta)- - log_k 16.230 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.623E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000HGlu- = Ca(HGlu)+ - log_k 1.730 #52SCH/LIN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.73E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000HIsa- = Ca(HIsa)+ - log_k 1.700 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.7E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000H+ + 1.000Malonate-2 = Ca(HMalonate)+ - log_k 6.640 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.64E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000H+ + 1.000Nta-3 = Ca(HNta) - log_k 13.400 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.34E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 2.000H+ + 2.000Nta-3 = Ca(HNta)2-2 - log_k 23.630 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.363E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 - 1.000H+ + 1.000H2(PO4)- = Ca(HPO4) - log_k -4.470 #68CHU/MAR - delta_h 17.407 #kJ/mol #68CHU/MAR - # Enthalpy of formation: -1828.193 #kJ/mol - -analytic -1.42043E+0 0E+0 -9.0923E+2 0E+0 0E+0 - -1.000Ca+2 + 1.000H+ + 1.000Phthalat-2 = Ca(HPhthalat)+ - log_k 6.420 #85DAN/DER - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.42E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000H+ + 1.000Pyrophos-4 = Ca(HPyrophos)- - log_k 13.800 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.38E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000H+ + 1.000Succinat-2 = Ca(HSuccinat)+ - log_k 6.790 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 - 3.000H+ + 1.000Ho+3 + 3.000H2O = Ca(Ho(OH)3)+2 - log_k -26.300 #07RAB/ALT - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000IO3- = Ca(IO3)+ - log_k 0.400 #estimation NEA87 08/2/95 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 - 1.000H+ + 1.000HIsa- = Ca(Isa) - log_k -10.400 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.04E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000Malonate-2 = Ca(Malonate) - log_k 2.430 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.43E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000NH3 = Ca(NH3)+2 - log_k -0.100 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 2.000NH3 = Ca(NH3)2+2 - log_k -0.700 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -7E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 3.000NH3 = Ca(NH3)3+2 - log_k -1.500 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.5E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 4.000NH3 = Ca(NH3)4+2 - log_k -2.600 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.6E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000Nta-3 = Ca(Nta)- - log_k 7.730 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7.73E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 - 1.000H+ + 1.000HGlu- + 1.000H2O = Ca(OH)(HGlu) - log_k -10.400 #02TIT/WIE - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.04E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 - 1.000H+ + 1.000H2O = Ca(OH)+ - log_k -12.780 #87GAR/PAR - delta_h 77.206 #kJ/mol - # Enthalpy of formation: -751.624 #kJ/mol - -analytic 7.45891E-1 0E+0 -4.03274E+3 0E+0 0E+0 - -1.000Ca+2 + 1.000Ox-2 = Ca(Ox) - log_k 3.190 #05HUM/AND - delta_h 6.807 #kJ/mol - # Enthalpy of formation: -1366.853 #kJ/mol - -analytic 4.38253E+0 0E+0 -3.55554E+2 0E+0 0E+0 - -1.000Ca+2 + 2.000Ox-2 = Ca(Ox)2-2 - log_k 4.020 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.02E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 - 2.000H+ + 1.000H2(PO4)- = Ca(PO4)- - log_k -13.100 #68CHU/MAR - delta_h 31.170 #kJ/mol - # Enthalpy of formation: -1814.43 #kJ/mol - -analytic -7.63926E+0 0E+0 -1.62812E+3 0E+0 0E+0 - -1.000Ca+2 + 1.000Phthalat-2 = Ca(Phthalat) - log_k 2.490 #85DAN/DER - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.49E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000Pyrophos-4 = Ca(Pyrophos)-2 - log_k 7.500 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7.5E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000S2O3-2 = Ca(S2O3) - log_k 1.900 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de Hatches3.0) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: -1191.5 #kJ/mol - -analytic 1.9E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000SO4-2 = Ca(SO4) - log_k 2.310 #53BEL/GEO - delta_h 4.292 #kJ/mol - # Enthalpy of formation: -1448.048 #kJ/mol - -analytic 3.06193E+0 0E+0 -2.24186E+2 0E+0 0E+0 - -1.000Ca+2 + 1.000SeO4-2 = Ca(SeO4) - log_k 2.000 #05OLI/NOL - delta_h 1.475 #kJ/mol - # Enthalpy of formation: -1145.025 #kJ/mol - -analytic 2.25841E+0 0E+0 -7.70445E+1 0E+0 0E+0 - -1.000Ca+2 + 1.000Sm+3 - 3.000H+ + 3.000H2O = Ca(Sm(OH)3)+2 - log_k -26.300 #07RAB/ALT - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.63E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000Succinat-2 = Ca(Succinat) - log_k 2.340 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.34E+0 0E+0 0E+0 0E+0 0E+0 - -2.000Ca+2 - 4.000H+ + 1.000Am+3 + 4.000H2O = Ca2(Am(OH)4)+3 - log_k -37.200 #07RAB/ALT - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 - -2.000Ca+2 - 4.000H+ + 1.000Cm+3 + 4.000H2O = Ca2(Cm(OH)4)+3 - log_k -37.200 #07RAB/ALT - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 - -2.000Ca+2 + 1.000Eu+3 - 4.000H+ + 4.000H2O = Ca2(Eu(OH)4)+3 - log_k -37.200 #07RAB/ALT - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 - -2.000Ca+2 - 4.000H+ + 1.000Ho+3 + 4.000H2O = Ca2(Ho(OH)4)+3 - log_k -37.200 #07RAB/ALT - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 - -2.000Ca+2 + 1.000Sm+3 - 4.000H+ + 4.000H2O = Ca2(Sm(OH)4)+3 - log_k -37.200 #07RAB/ALT - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.72E+1 0E+0 0E+0 0E+0 0E+0 - -2.000Ca+2 + 3.000CO3-2 + 1.000UO2+2 = Ca2UO2(CO3)3 - log_k 30.700 #06DON/BRO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.07E+1 0E+0 0E+0 0E+0 0E+0 - -3.000Ca+2 - 6.000H+ + 1.000Am+3 + 6.000H2O = Ca3(Am(OH)6)+3 - log_k -60.700 #07RAB/ALT - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 - -3.000Ca+2 - 6.000H+ + 1.000Cm+3 + 6.000H2O = Ca3(Cm(OH)6)+3 - log_k -60.700 #07RAB/ALT - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 - -3.000Ca+2 + 1.000Eu+3 - 6.000H+ + 6.000H2O = Ca3(Eu(OH)6)+3 - log_k -60.700 #07RAB/ALT - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 - -3.000Ca+2 - 6.000H+ + 1.000Ho+3 + 6.000H2O = Ca3(Ho(OH)6)+3 - log_k -60.700 #07RAB/ALT - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 - -3.000Ca+2 + 1.000Sm+3 - 6.000H+ + 6.000H2O = Ca3(Sm(OH)6)+3 - log_k -60.700 #07RAB/ALT - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.07E+1 0E+0 0E+0 0E+0 0E+0 - -4.000Ca+2 + 1.000Th+4 - 8.000H+ + 8.000H2O = Ca4Th(OH)8+4 - log_k -63.100 #08ALT/NEC - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.31E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000B(OH)4- = CaB(OH)4+ - log_k 1.800 #97CRO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.8E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000CO3-2 = CaCO3 - log_k 3.220 #96BOU1 - delta_h 14.830 #kJ/mol - # Enthalpy of formation: -1203.4 #kJ/mol #96BOU1 - -analytic 5.8181E+0 0E+0 -7.74624E+2 0E+0 0E+0 - -1.000Ca+2 + 1.000CrO4-2 = CaCrO4 - log_k 2.770 #00PER/PAL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.77E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000F- = CaF+ - log_k 0.940 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel - delta_h 17.238 #kJ/mol - # Enthalpy of formation: -861.112 #kJ/mol - -analytic 3.95996E+0 0E+0 -9.00402E+2 0E+0 0E+0 - -1.000Ca+2 + 1.000I- = CaI+ - log_k 0.140 #estimation NEA87 08/2/95 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.4E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 2.000I- = CaI2 - log_k -0.020 #estimation NEA87 08/2/95 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2E-2 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000Th+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = CaTh(OH)4(HGlu)+ - log_k -9.000 #13COL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -9E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000Th+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = CaTh(OH)4(HIsa)+ - log_k -9.000 #13COL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -9E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ca+2 + 1.000UO2+2 + 3.000CO3-2 = CaUO2(CO3)3-2 - log_k 27.180 #06DON/BRO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.718E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 + 1.000CO3-2 = Cd(CO3) - log_k 4.700 #91RAI/FEL1 - delta_h 4.299 #kJ/mol - # Enthalpy of formation: -746.851 #kJ/mol - -analytic 5.45315E+0 0E+0 -2.24552E+2 0E+0 0E+0 - -1.000Cd+2 + 2.000CO3-2 = Cd(CO3)2-2 - log_k 6.500 #91RAI/FEL1 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 + 1.000Cn- = Cd(Cn)+ - log_k 5.300 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.3E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 + 2.000Cn- = Cd(Cn)2 - log_k 10.340 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.034E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 + 3.000Cn- = Cd(Cn)3- - log_k 14.810 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.481E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 + 4.000Cn- = Cd(Cn)4-2 - log_k 18.250 - delta_h -98.480 #kJ/mol - # Enthalpy of formation: 428.096 #kJ/mol - -analytic 9.9707E-1 0E+0 5.14396E+3 0E+0 0E+0 - -1.000Cd+2 + 1.000H2(PO4)- = Cd(H2PO4)+ - log_k 1.800 #01AYA/MAD - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.8E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 + 1.000H+ + 1.000CO3-2 = Cd(HCO3)+ - log_k 11.830 #93STI/PAR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.183E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 + 2.000HS- = Cd(HS)2 - log_k 14.430 #99WAN/TES - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.443E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 + 1.000NH3 = Cd(NH3)+2 - log_k 2.520 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.52E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 + 2.000NH3 = Cd(NH3)2+2 - log_k 4.870 - delta_h -27.965 #kJ/mol - # Enthalpy of formation: -266.225 #kJ/mol - -analytic -2.92505E-2 0E+0 1.46071E+3 0E+0 0E+0 - -1.000Cd+2 + 3.000NH3 = Cd(NH3)3+2 - log_k 5.930 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.93E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 + 4.000NH3 = Cd(NH3)4+2 - log_k 7.300 - delta_h -49.714 #kJ/mol - # Enthalpy of formation: -450.314 #kJ/mol - -analytic -1.40951E+0 0E+0 2.59674E+3 0E+0 0E+0 - -1.000Cd+2 + 1.000NO3- = Cd(NO3)+ - log_k 0.460 #74FED/ROB in 82HÖG - delta_h -21.757 #kJ/mol #74NAU/RYZ in 91BAL/NOR - # Enthalpy of formation: -304.527 #kJ/mol - -analytic -3.35166E+0 0E+0 1.13645E+3 0E+0 0E+0 - -1.000Cd+2 + 2.000NO3- = Cd(NO3)2 - log_k 0.170 #97CRO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.7E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 - 1.000H+ + 1.000H2O = Cd(OH)+ - log_k -10.080 #81BAE/MES - delta_h 54.810 #kJ/mol #81BAE/MES - # Enthalpy of formation: -306.94 #kJ/mol - -analytic -4.77714E-1 0E+0 -2.86292E+3 0E+0 0E+0 - -1.000Cd+2 - 2.000H+ + 2.000H2O = Cd(OH)2 - log_k -20.900 #91RAI/FEL1 - delta_h 114.900 #kJ/mol - # Enthalpy of formation: -532.68 #kJ/mol - -analytic -7.70414E-1 0E+0 -6.00164E+3 0E+0 0E+0 - -1.000Cd+2 - 3.000H+ + 3.000H2O = Cd(OH)3- - log_k -33.300 #81BAE/MES - delta_h 156.416 #kJ/mol - # Enthalpy of formation: -776.994 #kJ/mol - -analytic -5.89713E+0 0E+0 -8.17016E+3 0E+0 0E+0 - -1.000Cd+2 - 4.000H+ + 4.000H2O = Cd(OH)4-2 - log_k -47.480 #91RAI/FEL1 - delta_h 229.571 #kJ/mol - # Enthalpy of formation: -989.669 #kJ/mol - -analytic -7.26095E+0 0E+0 -1.19913E+4 0E+0 0E+0 - -1.000Cd+2 + 1.000Pyrophos-4 = Cd(Pyrophos)-2 - log_k 8.700 #92CLE/DER - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.7E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 + 1.000S2O3-2 = Cd(S2O3) - log_k 2.460 - delta_h 5.405 #kJ/mol - # Enthalpy of formation: -722.801 #kJ/mol #74NAU/RYZ - -analytic 3.40691E+0 0E+0 -2.82322E+2 0E+0 0E+0 - -1.000Cd+2 + 1.000SO4-2 = Cd(SO4) - log_k 2.370 #97MAR/SMI - delta_h 8.700 #kJ/mol #97MAR/SMI - # Enthalpy of formation: -976.56 #kJ/mol - -analytic 3.89417E+0 0E+0 -4.54432E+2 0E+0 0E+0 - -1.000Cd+2 + 2.000SO4-2 = Cd(SO4)2-2 - log_k 3.440 #76SMI/MAR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.44E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 + 1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 = Cd(SeCn)+ - log_k 58.260 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.826E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 + 2.000H+ + 2.000Cn- + 2.000HSe- - 2.000H2O + 1.000O2 = Cd(SeCn)2 - log_k 115.370 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.1537E+2 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 + 3.000H+ + 3.000Cn- + 3.000HSe- - 3.000H2O + 1.500O2 = Cd(SeCn)3- - log_k 171.860 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.7186E+2 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 + 4.000H+ + 4.000Cn- + 4.000HSe- - 4.000H2O + 2.000O2 = Cd(SeCn)4-2 - log_k 228.670 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.2867E+2 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 + 1.000SeO4-2 = Cd(SeO4) - log_k 2.270 #05OLI/NOL - delta_h 8.300 #kJ/mol #05OLI/NOL - # Enthalpy of formation: -671.12 #kJ/mol - -analytic 3.7241E+0 0E+0 -4.33539E+2 0E+0 0E+0 - -4.000Cd+2 - 4.000H+ + 4.000H2O = Cd4(OH)4+4 - log_k -32.070 - delta_h 172.135 #kJ/mol - # Enthalpy of formation: -1274.865 #kJ/mol #99YUN/GLU - -analytic -1.91329E+0 0E+0 -8.99122E+3 0E+0 0E+0 - -1.000Cd+2 + 1.000Br- = CdBr+ - log_k 2.160 - delta_h -7.959 #kJ/mol - # Enthalpy of formation: -205.289 #kJ/mol - -analytic 7.65645E-1 0E+0 4.15727E+2 0E+0 0E+0 - -1.000Cd+2 + 2.000Br- = CdBr2 - log_k 2.920 - delta_h -15.742 #kJ/mol - # Enthalpy of formation: -334.482 #kJ/mol - -analytic 1.62124E-1 0E+0 8.22261E+2 0E+0 0E+0 - -1.000Cd+2 + 3.000Br- = CdBr3- - log_k 3.190 - delta_h -28.845 #kJ/mol - # Enthalpy of formation: -468.995 #kJ/mol - -analytic -1.86342E+0 0E+0 1.50668E+3 0E+0 0E+0 - -1.000Cd+2 + 1.000Cl- = CdCl+ - log_k 1.970 #76BAE/MES - delta_h -5.520 #kJ/mol - # Enthalpy of formation: -248.52 #kJ/mol - -analytic 1.00294E+0 0E+0 2.88329E+2 0E+0 0E+0 - -1.000Cd+2 + 2.000Cl- = CdCl2 - log_k 2.590 #76BAE/MES - delta_h -14.068 #kJ/mol - # Enthalpy of formation: -424.148 #kJ/mol - -analytic 1.25396E-1 0E+0 7.34822E+2 0E+0 0E+0 - -1.000Cd+2 + 3.000Cl- = CdCl3- - log_k 2.400 #76BAE/MES - delta_h -25.804 #kJ/mol - # Enthalpy of formation: -602.964 #kJ/mol - -analytic -2.12066E+0 0E+0 1.34783E+3 0E+0 0E+0 - -1.000Cd+2 + 4.000Cl- = CdCl4-2 - log_k 1.470 #76BAE/MES - delta_h -44.765 #kJ/mol - # Enthalpy of formation: -789.005 #kJ/mol - -analytic -6.37248E+0 0E+0 2.33824E+3 0E+0 0E+0 - -1.000Cd+2 - 1.000H+ + 1.000H2(PO4)- = CdHPO4 - log_k -2.380 #01AYA/MAD - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.38E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 + 1.000HS- = CdHS+ - log_k 7.380 #99WAN/TES - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7.38E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cd+2 + 1.000I- = CdI+ - log_k 2.090 - delta_h -8.739 #kJ/mol - # Enthalpy of formation: -141.439 #kJ/mol - -analytic 5.58995E-1 0E+0 4.56469E+2 0E+0 0E+0 - -1.000Cd+2 + 2.000I- = CdI2 - log_k 3.520 - delta_h -18.988 #kJ/mol - # Enthalpy of formation: -208.468 #kJ/mol - -analytic 1.9345E-1 0E+0 9.91811E+2 0E+0 0E+0 - -1.000Cd+2 + 3.000I- = CdI3- - log_k 4.640 - delta_h -38.647 #kJ/mol - # Enthalpy of formation: -284.907 #kJ/mol - -analytic -2.13065E+0 0E+0 2.01867E+3 0E+0 0E+0 - -1.000Cd+2 + 4.000I- = CdI4-2 - log_k 5.480 - delta_h -75.609 #kJ/mol - # Enthalpy of formation: -378.649 #kJ/mol - -analytic -7.76611E+0 0E+0 3.94933E+3 0E+0 0E+0 - -2.000Cl- - 1.000H2O + 2.000H+ + 0.500O2 = Cl2 - log_k -4.220 - delta_h 30.997 #kJ/mol - # Enthalpy of formation: -23.4 #kJ/mol #82WAG/EVA - -analytic 1.21043E+0 0E+0 -1.61908E+3 0E+0 0E+0 - -1.000Cl- + 2.000O2 = ClO4- - log_k -16.130 - delta_h 63.248 #kJ/mol - # Enthalpy of formation: -128.1 #kJ/mol #89COX/WAG - -analytic -5.04944E+0 0E+0 -3.30367E+3 0E+0 0E+0 - -1.000Cm+3 + 1.000Acetate- = Cm(Acetate)+2 - log_k 3.010 #11RIC/GRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.01E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cm+3 + 2.000Acetate- = Cm(Acetate)2+ - log_k 4.960 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.96E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cm+3 + 3.000Acetate- = Cm(Acetate)3 - log_k 6.300 #69MOS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.3E+0 0E+0 0E+0 0E+0 0E+0 - -2.000CO3-2 + 1.000Cm+3 = Cm(CO3)2- - log_k 12.600 #06DUR/CER - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.26E+1 0E+0 0E+0 0E+0 0E+0 - -3.000CO3-2 + 1.000Cm+3 = Cm(CO3)3-3 - log_k 14.600 #06DUR/CER - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.46E+1 0E+0 0E+0 0E+0 0E+0 - -1.000H2(PO4)- + 1.000Cm+3 = Cm(H2PO4)+2 - log_k 2.400 #estimated by correlation with Ln(III) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.4E+0 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000H2(PO4)- + 1.000Cm+3 = Cm(HPO4)+ - log_k -1.700 #estimated by correlation with Ln(III) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.7E+0 0E+0 0E+0 0E+0 0E+0 - -- 2.000H+ + 2.000H2(PO4)- + 1.000Cm+3 = Cm(HPO4)2- - log_k -5.210 #estimated by correlation with Ln(III) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.21E+0 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000Cm+3 + 1.000H2O = Cm(OH)+2 - log_k -7.200 #03GUI/FAN - delta_h 79.365 #kJ/mol - # Enthalpy of formation: -821.465 #kJ/mol - -analytic 6.70413E+0 0E+0 -4.14552E+3 0E+0 0E+0 - -- 2.000H+ + 1.000Cm+3 + 2.000H2O = Cm(OH)2+ - log_k -15.100 #03GUI/FAN - delta_h 144.956 #kJ/mol - # Enthalpy of formation: -1041.704 #kJ/mol - -analytic 1.02952E+1 0E+0 -7.57157E+3 0E+0 0E+0 - -- 3.000H+ + 1.000Cm+3 + 3.000H2O = Cm(OH)3 - log_k -26.200 #03GUI/FAN - delta_h 231.675 #kJ/mol - # Enthalpy of formation: -1240.815 #kJ/mol - -analytic 1.43877E+1 0E+0 -1.21012E+4 0E+0 0E+0 - -- 4.000H+ + 1.000Cm+3 + 4.000H2O = Cm(OH)4- - log_k -40.700 #07NEC/ALT2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.07E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ox-2 + 1.000Cm+3 = Cm(Ox)+ - log_k 6.480 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.48E+0 0E+0 0E+0 0E+0 0E+0 - -2.000Ox-2 + 1.000Cm+3 = Cm(Ox)2- - log_k 10.400 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.04E+1 0E+0 0E+0 0E+0 0E+0 - -3.000Ox-2 + 1.000Cm+3 = Cm(Ox)3-3 - log_k 12.840 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.284E+1 0E+0 0E+0 0E+0 0E+0 - -- 4.000H+ + 2.000H2(PO4)- + 1.000Cm+3 = Cm(PO4)2-3 - log_k -19.230 #estimated by corrlation with Ln(III) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.923E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Cm+3 + 1.000Phthalat-2 = Cm(Phthalat)+ - log_k 4.930 #11GRI/COL3 from 95PAN/KLE - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.93E+0 0E+0 0E+0 0E+0 0E+0 - -2.000SO4-2 + 1.000Cm+3 = Cm(SO4)2- - log_k 4.570 #12SKE/PAN, same as Am, revised in the 2012 update. - delta_h 20.880 #kJ/mol - # Enthalpy of formation: -2412.8 #kJ/mol #estimated by analogy with Ln - -analytic 8.22801E+0 0E+0 -1.09064E+3 0E+0 0E+0 - -1.000CO3-2 + 1.000Cm+3 = CmCO3+ - log_k 7.900 #06DUR/CER - delta_h 153.982 #kJ/mol - # Enthalpy of formation: -1136.248 #kJ/mol - -analytic 3.48764E+1 0E+0 -8.04303E+3 0E+0 0E+0 - -1.000Cl- + 1.000Cm+3 = CmCl+2 - log_k 0.240 #03GUI/FAN, same as Am - delta_h 22.512 #kJ/mol - # Enthalpy of formation: -759.568 #kJ/mol - -analytic 4.18393E+0 0E+0 -1.17588E+3 0E+0 0E+0 - -2.000Cl- + 1.000Cm+3 = CmCl2+ - log_k -0.740 #03GUI/FAN, same as Am - delta_h 41.165 #kJ/mol - # Enthalpy of formation: -907.995 #kJ/mol - -analytic 6.47179E+0 0E+0 -2.15019E+3 0E+0 0E+0 - -1.000F- + 1.000Cm+3 = CmF+2 - log_k 3.400 #03GUI/FAN, same as Am - delta_h 25.613 #kJ/mol - # Enthalpy of formation: -924.737 #kJ/mol - -analytic 7.8872E+0 0E+0 -1.33786E+3 0E+0 0E+0 - -2.000F- + 1.000Cm+3 = CmF2+ - log_k 5.800 #03GUI/FAN, same as Am - delta_h 20.620 #kJ/mol - # Enthalpy of formation: -1265.08 #kJ/mol - -analytic 9.41246E+0 0E+0 -1.07706E+3 0E+0 0E+0 - -3.000F- + 1.000Cm+3 = CmF3 - log_k 11.180 #69AZI/LYL - delta_h -15.485 #kJ/mol - # Enthalpy of formation: -1636.535 #kJ/mol - -analytic 8.46715E+0 0E+0 8.08837E+2 0E+0 0E+0 - -1.000H+ + 1.000CO3-2 + 1.000Cm+3 = CmHCO3+2 - log_k 13.430 #03GUI/FAN, same as Am - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.343E+1 0E+0 0E+0 0E+0 0E+0 - -1.000NO3- + 1.000Cm+3 = CmNO3+2 - log_k 1.330 #95SIL/BID - delta_h 1.800 #kJ/mol #09SKE/PAN - # Enthalpy of formation: -819.926 #kJ/mol - -analytic 1.64535E+0 0E+0 -9.40204E+1 0E+0 0E+0 - -- 2.000H+ + 1.000H2(PO4)- + 1.000Cm+3 = CmPO4 - log_k -7.660 #estimated by correlation with Ln(III) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -7.66E+0 0E+0 0E+0 0E+0 0E+0 - -1.000SO4-2 + 1.000Cm+3 = CmSO4+ - log_k 3.450 #12SKE/PAN, same as Am, revised in the 2012 update. - delta_h 15.640 #kJ/mol - # Enthalpy of formation: -1508.7 #kJ/mol #estimated by analogy with Ln - -analytic 6.19001E+0 0E+0 -8.16933E+2 0E+0 0E+0 - -- 1.000H+ + 1.000H4(SiO4) + 1.000Cm+3 = CmSiO(OH)3+2 - log_k -2.310 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.31E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Co+2 + 2.000HS- = Co(HS)2 - log_k 8.770 #66KHO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.77E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Co+2 - 1.000H+ + 1.000H2O = Co(OH)+ - log_k -9.230 #98PLY/ZHA1 - delta_h 45.962 #kJ/mol - # Enthalpy of formation: -297.468 #kJ/mol - -analytic -1.17782E+0 0E+0 -2.40076E+3 0E+0 0E+0 - -1.000Co+2 - 2.000H+ + 2.000H2O = Co(OH)2 - log_k -18.600 #98PLY/ZHA1 - delta_h 105.707 #kJ/mol - # Enthalpy of formation: -523.553 #kJ/mol - -analytic -8.09557E-2 0E+0 -5.52145E+3 0E+0 0E+0 - -1.000Co+2 - 3.000H+ + 3.000H2O = Co(OH)3- - log_k -31.700 #98PLY/ZHA1 - delta_h 160.297 #kJ/mol - # Enthalpy of formation: -754.792 #kJ/mol - -analytic -3.61721E+0 0E+0 -8.37288E+3 0E+0 0E+0 - -1.000Co+2 - 4.000H+ + 4.000H2O = Co(OH)4-2 - log_k -46.420 #98PLY/ZHA1 - delta_h 214.483 #kJ/mol - # Enthalpy of formation: -986.436 #kJ/mol - -analytic -8.84425E+0 0E+0 -1.12032E+4 0E+0 0E+0 - -1.000Co+2 + 1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 = Co(SeCn)+ - log_k 57.520 #75SAT/SAH - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.752E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Co+2 + 1.000SeO4-2 = Co(SeO4) - log_k 2.700 #05OLI/NOL - delta_h -3.654 #kJ/mol - # Enthalpy of formation: -664.754 #kJ/mol - -analytic 2.05985E+0 0E+0 1.90861E+2 0E+0 0E+0 - -2.000Co+2 - 1.000H+ + 1.000H2O = Co2(OH)+3 - log_k -9.830 #98PLY/ZHA1 - delta_h 30.030 #kJ/mol - # Enthalpy of formation: -371 #kJ/mol #98PLY/ZHA1 - -analytic -4.56898E+0 0E+0 -1.56857E+3 0E+0 0E+0 - -4.000Co+2 - 4.000H+ + 4.000H2O = Co4(OH)4+4 - log_k -29.880 #98PLY/ZHA1 - delta_h 149.720 #kJ/mol - # Enthalpy of formation: -1224 #kJ/mol #98PLY/ZHA1 - -analytic -3.65022E+0 0E+0 -7.82041E+3 0E+0 0E+0 - -1.000Co+2 + 1.000CO3-2 = CoCO3 - log_k 4.230 #97MAR/SMI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.23E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Co+2 + 1.000Cl- = CoCl+ - log_k 0.570 #81TUR/WHI - delta_h -2.180 #kJ/mol - # Enthalpy of formation: -226.859 #kJ/mol - -analytic 1.88081E-1 0E+0 1.13869E+2 0E+0 0E+0 - -1.000Co+2 + 2.000Cl- = CoCl2 - log_k 0.020 #06BLA/IGN - delta_h 4.074 #kJ/mol #06BLA/IGN - # Enthalpy of formation: -387.686 #kJ/mol - -analytic 7.33733E-1 0E+0 -2.128E+2 0E+0 0E+0 - -1.000Co+2 + 3.000Cl- = CoCl3- - log_k -1.710 #06BLA/IGN - delta_h 6.688 #kJ/mol #06BLA/IGN - # Enthalpy of formation: -552.152 #kJ/mol - -analytic -5.38314E-1 0E+0 -3.49338E+2 0E+0 0E+0 - -1.000Co+2 + 4.000Cl- = CoCl4-2 - log_k -2.090 #06BLA/IGN - delta_h 22.570 #kJ/mol #06BLA/IGN - # Enthalpy of formation: -703.35 #kJ/mol - -analytic 1.86409E+0 0E+0 -1.17891E+3 0E+0 0E+0 - -1.000Co+2 + 1.000F- = CoF+ - log_k 1.500 #97MAR/SMI - delta_h -0.631 #kJ/mol - # Enthalpy of formation: -393.581 #kJ/mol - -analytic 1.38945E+0 0E+0 3.29594E+1 0E+0 0E+0 - -1.000Co+2 + 1.000H+ + 1.000CO3-2 = CoHCO3+ - log_k 12.220 #97MAR/SMI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.222E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Co+2 - 1.000H+ + 1.000H2(PO4)- = CoHPO4 - log_k -4.150 #97MAR/SMI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.15E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Co+2 + 1.000HS- = CoHS+ - log_k 5.670 #66KHO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.67E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Co+2 + 1.000S2O3-2 = CoS2O3 - log_k 2.050 #51DEN/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.05E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Co+2 + 1.000SO4-2 = CoSO4 - log_k 2.300 #97MAR/SMI - delta_h 2.092 #kJ/mol #74NAU/RYZ - # Enthalpy of formation: -964.848 #kJ/mol - -analytic 2.6665E+0 0E+0 -1.09273E+2 0E+0 0E+0 - -1.000H2(PO4)- + 1.000Cr+3 = Cr(H2PO4)+2 - log_k 2.560 #66LAH/ADI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.56E+0 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000H2(PO4)- + 1.000Cr+3 = Cr(HPO4)+ - log_k 2.250 #76ALE/MAS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.25E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cr+3 + 2.000CO3-2 + 1.000H2O - 1.000H+ = Cr(OH)(CO3)2-2 - log_k 9.730 #07RAI/MOO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.73E+0 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000Cr+2 + 1.000H2O = Cr(OH)+ - log_k -5.300 #83MIC/DEB, 04CHI - delta_h 30.327 #kJ/mol - # Enthalpy of formation: -413.123 #kJ/mol - -analytic 1.30545E-2 0E+0 -1.58409E+3 0E+0 0E+0 - -- 1.000H+ + 1.000Cr+3 + 1.000H2O = Cr(OH)+2 - log_k -3.420 #04RAI/MOO - delta_h 37.165 #kJ/mol - # Enthalpy of formation: -489.164 #kJ/mol - -analytic 3.09102E+0 0E+0 -1.94126E+3 0E+0 0E+0 - -- 2.000H+ + 1.000Cr+3 + 2.000H2O = Cr(OH)2+ - log_k -8.900 #11GRI/COL4 - delta_h 93.201 #kJ/mol - # Enthalpy of formation: -718.958 #kJ/mol - -analytic 7.42809E+0 0E+0 -4.86822E+3 0E+0 0E+0 - -- 3.000H+ + 1.000Cr+3 + 3.000H2O = Cr(OH)3 - log_k -14.340 #04RAI/MOO - delta_h 143.689 #kJ/mol - # Enthalpy of formation: -954.3 #kJ/mol - -analytic 1.08332E+1 0E+0 -7.50539E+3 0E+0 0E+0 - -- 3.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(H2PO4)- - log_k -11.560 #04RAI/MOO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.156E+1 0E+0 0E+0 0E+0 0E+0 - -2.000H2(PO4)- + 1.000Cr+3 + 3.000H2O - 3.000H+ = Cr(OH)3(H2PO4)2-2 - log_k -10.860 #04RAI/MOO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.086E+1 0E+0 0E+0 0E+0 0E+0 - -- 4.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(HPO4)-2 - log_k -19.580 #04RAI/MOO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.958E+1 0E+0 0E+0 0E+0 0E+0 - -- 5.000H+ + 1.000H2(PO4)- + 1.000Cr+3 + 3.000H2O = Cr(OH)3(PO4)-3 - log_k -30.240 #98ZIE/JON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.024E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Cr+3 + 1.000CO3-2 + 4.000H2O - 4.000H+ = Cr(OH)4(CO3)-3 - log_k -25.690 #07RAI/MOO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.569E+1 0E+0 0E+0 0E+0 0E+0 - -- 5.000H+ + 2.000H2(PO4)- + 1.000Cr+3 + 4.000H2O = Cr(OH)4(HPO4)(H2PO4)-4 - log_k -28.760 #98ZIE/JON - delta_h 14.000 #kJ/mol #98ZIE/JON - # Enthalpy of formation: -3975.04 #kJ/mol - -analytic -2.63073E+1 0E+0 -7.3127E+2 0E+0 0E+0 - -- 4.000H+ + 1.000Cr+3 + 4.000H2O = Cr(OH)4- - log_k -25.860 #04RAI/MOO - delta_h 193.604 #kJ/mol - # Enthalpy of formation: -1190.214 #kJ/mol - -analytic 8.05792E+0 0E+0 -1.01126E+4 0E+0 0E+0 - -1.000Cr+3 + 1.000CO3-2 + 1.000H2O - 1.000H+ = Cr(OH)CO3 - log_k 4.000 #07RAI/MOO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4E+0 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 2.000Cl- + 1.000Cr+3 + 1.000H2O = Cr(OH)Cl2 - log_k -5.730 - delta_h 32.720 #kJ/mol - # Enthalpy of formation: -827.77 #kJ/mol #76DEL/HEP - -analytic 2.28952E-3 0E+0 -1.70908E+3 0E+0 0E+0 - -- 2.000H+ + 2.000Cr+3 + 2.000H2O = Cr2(OH)2+4 - log_k -4.000 #11GRI/COL4 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4E+0 0E+0 0E+0 0E+0 0E+0 - -2.000H+ + 2.000CrO4-2 - 1.000H2O = Cr2O7-2 - log_k 14.750 #87PAL/WES, 04CHI - delta_h -3.752 #kJ/mol - # Enthalpy of formation: -1475.923 #kJ/mol - -analytic 1.40927E+1 0E+0 1.9598E+2 0E+0 0E+0 - -- 4.000H+ + 3.000Cr+3 + 4.000H2O = Cr3(OH)4+5 - log_k -7.600 #11GRI/COL4 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -7.6E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Br- + 1.000Cr+3 = CrBr+2 - log_k -0.620 - delta_h 22.600 #kJ/mol - # Enthalpy of formation: -339.322 #kJ/mol #76DEL/HEP - -analytic 3.33934E+0 0E+0 -1.18048E+3 0E+0 0E+0 - -1.000Cl- + 1.000Cr+2 = CrCl+ - log_k 5.600 #91ALL/BRO - delta_h -20.200 #kJ/mol #91ALL/BRO - # Enthalpy of formation: -344.9 #kJ/mol - -analytic 2.06112E+0 0E+0 1.05512E+3 0E+0 0E+0 - -1.000Cl- + 1.000Cr+3 = CrCl+2 - log_k 0.620 #64SIL/MAR - delta_h 20.920 #kJ/mol #64SIL/MAR - # Enthalpy of formation: -386.66 #kJ/mol - -analytic 4.28502E+0 0E+0 -1.09273E+3 0E+0 0E+0 - -2.000Cl- + 1.000Cr+3 = CrCl2+ - log_k -0.710 #64SIL/MAR - delta_h 20.920 #kJ/mol #64SIL/MAR - # Enthalpy of formation: -553.74 #kJ/mol - -analytic 2.95502E+0 0E+0 -1.09273E+3 0E+0 0E+0 - -1.000F- + 1.000Cr+3 = CrF+2 - log_k 5.210 #81TUR/WHI - delta_h -2.510 #kJ/mol #53HEP/JOL - # Enthalpy of formation: -578.36 #kJ/mol - -analytic 4.77027E+0 0E+0 1.31106E+2 0E+0 0E+0 - -2.000F- + 1.000Cr+3 = CrF2+ - log_k 9.310 #81TUR/WHI - delta_h -0.418 #kJ/mol #53HEP/JOL - # Enthalpy of formation: -911.618 #kJ/mol - -analytic 9.23677E+0 0E+0 2.18336E+1 0E+0 0E+0 - -3.000F- + 1.000Cr+3 = CrF3 - log_k 11.910 #81TUR/WHI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.191E+1 0E+0 0E+0 0E+0 0E+0 - -2.000H+ + 1.000Cl- + 1.000CrO4-2 - 1.000H2O = CrO3Cl- - log_k 8.080 - delta_h 5.500 #kJ/mol - # Enthalpy of formation: -754.8 #kJ/mol #76DEL/HEP - -analytic 9.04356E+0 0E+0 -2.87285E+2 0E+0 0E+0 - -1.000SO4-2 + 1.000Cr+3 = CrSO4+ - log_k 4.610 #81TUR/WHI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.61E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cs+ + 1.000Cit-3 = Cs(Cit)-2 - log_k 0.980 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.8E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Cs+ + 1.000Edta-4 = Cs(Edta)-3 - log_k 1.300 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cs+ + 1.000Nta-3 = Cs(Nta)-2 - log_k 0.850 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.5E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Cs+ - 1.000H+ + 1.000H2O = Cs(OH) - log_k -15.640 - delta_h 65.736 #kJ/mol - # Enthalpy of formation: -478.094 #kJ/mol #97SHO/SAS2 - -analytic -4.12356E+0 0E+0 -3.43363E+3 0E+0 0E+0 - -1.000Cs+ + 1.000Br- = CsBr - log_k 0.090 - delta_h 5.922 #kJ/mol - # Enthalpy of formation: -373.488 #kJ/mol - -analytic 1.12749E+0 0E+0 -3.09327E+2 0E+0 0E+0 - -1.000Cs+ + 1.000Cl- = CsCl - log_k -0.090 - delta_h 7.523 #kJ/mol - # Enthalpy of formation: -417.557 #kJ/mol - -analytic 1.22797E+0 0E+0 -3.92953E+2 0E+0 0E+0 - -1.000Cs+ + 1.000F- = CsF - log_k -0.380 - delta_h 2.446 #kJ/mol - # Enthalpy of formation: -590.904 #kJ/mol - -analytic 4.85202E-2 0E+0 -1.27763E+2 0E+0 0E+0 - -1.000Cs+ + 1.000I- = CsI - log_k 1.050 - delta_h -0.055 #kJ/mol - # Enthalpy of formation: -314.835 #kJ/mol - -analytic 1.04036E+0 0E+0 2.87285E+0 0E+0 0E+0 - -1.000Cu+2 + 1.000B(OH)4- = Cu(B(OH)4)+ - log_k 7.130 #80BAS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7.13E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Cu+2 + 2.000B(OH)4- = Cu(B(OH)4)2 - log_k 12.450 #80BAS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.245E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Cu+2 + 3.000B(OH)4- = Cu(B(OH)4)3- - log_k 15.170 #80BAS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.517E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Cu+2 + 1.000SeO4-2 = Cu(SeO4) - log_k 2.200 #Upper value suggested in 05OLI/NOL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.2E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 + 1.000Acetate- = Eu(Acetate)+2 - log_k 2.900 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.9E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 + 2.000Acetate- = Eu(Acetate)2+ - log_k 4.800 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.8E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 + 3.000Acetate- = Eu(Acetate)3 - log_k 5.600 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.6E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 + 1.000CO3-2 = Eu(CO3)+ - log_k 7.900 #95SPA/BRU - delta_h 167.549 #kJ/mol - # Enthalpy of formation: -1113.013 #kJ/mol - -analytic 3.72533E+1 0E+0 -8.75168E+3 0E+0 0E+0 - -1.000Eu+3 + 2.000CO3-2 = Eu(CO3)2- - log_k 12.900 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 + 3.000CO3-2 = Eu(CO3)3-3 - log_k 14.800 #05VER/VIT2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 + 1.000H2(PO4)- = Eu(H2PO4)+2 - log_k 2.400 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.4E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 + 1.000H+ + 1.000CO3-2 = Eu(HCO3)+2 - log_k 12.430 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.243E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 - 1.000H+ + 1.000H2(PO4)- = Eu(HPO4)+ - log_k -1.510 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.51E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 - 2.000H+ + 2.000H2(PO4)- = Eu(HPO4)2- - log_k -4.820 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.82E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 + 1.000Malonate-2 = Eu(Malonate)+ - log_k 5.430 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.43E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 + 2.000Malonate-2 = Eu(Malonate)2- - log_k 7.780 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7.78E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 - log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 - 1.000H+ + 1.000H2O = Eu(OH)+2 - log_k -7.800 #95SPA/BRU - delta_h 79.824 #kJ/mol - # Enthalpy of formation: -811.337 #kJ/mol - -analytic 6.18454E+0 0E+0 -4.16949E+3 0E+0 0E+0 - -1.000Eu+3 - 2.000H+ + 2.000H2O = Eu(OH)2+ - log_k -15.700 #07NEC/ALT2 - delta_h 144.521 #kJ/mol - # Enthalpy of formation: -1032.471 #kJ/mol - -analytic 9.61896E+0 0E+0 -7.54885E+3 0E+0 0E+0 - -1.000Eu+3 - 3.000H+ + 3.000H2O = Eu(OH)3 - log_k -26.200 #07NEC/ALT2 - delta_h 226.860 #kJ/mol - # Enthalpy of formation: -1235.961 #kJ/mol - -analytic 1.35441E+1 0E+0 -1.18497E+4 0E+0 0E+0 - -1.000HIsa- + 1.000Eu+3 + 3.000H2O - 3.000H+ = Eu(OH)3(HIsa)- - log_k -20.900 #05TIT/WIE - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.09E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 - 4.000H+ + 4.000H2O = Eu(OH)4- - log_k -40.700 #07NEC/ALT2 - delta_h 296.791 #kJ/mol - # Enthalpy of formation: -1451.86 #kJ/mol - -analytic 1.12955E+1 0E+0 -1.55025E+4 0E+0 0E+0 - -1.000Eu+3 + 1.000Ox-2 = Eu(Ox)+ - log_k 6.550 #Richard et al. 2011. Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.55E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 + 2.000Ox-2 = Eu(Ox)2- - log_k 10.930 # Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.093E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 + 3.000Ox-2 = Eu(Ox)3-3 - log_k 12.480 #Richard et al. 2011. Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.248E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 - 2.000H+ + 1.000H2(PO4)- = Eu(PO4) - log_k -7.360 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -7.36E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 - 4.000H+ + 2.000H2(PO4)- = Eu(PO4)2-3 - log_k -18.460 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.846E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 + 1.000Phthalat-2 = Eu(Phthalat)+ - log_k 4.960 #11GRI/COL3 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.96E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 + 2.000Phthalat-2 = Eu(Phthalat)2- - log_k 7.340 #11GRI/COL3 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7.34E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 + 1.000SO4-2 = Eu(SO4)+ - log_k 3.500 #95SPA/BRU - delta_h 15.577 #kJ/mol - # Enthalpy of formation: -1499.094 #kJ/mol - -analytic 6.22897E+0 0E+0 -8.13642E+2 0E+0 0E+0 - -1.000Eu+3 + 2.000SO4-2 = Eu(SO4)2- - log_k 5.200 #95SPA/BRU - delta_h 27.787 #kJ/mol - # Enthalpy of formation: -2396.224 #kJ/mol - -analytic 1.00681E+1 0E+0 -1.45141E+3 0E+0 0E+0 - -1.000Eu+3 + 1.000Succinat-2 = Eu(Succinat)+ - log_k 4.360 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.36E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 + 2.000Succinat-2 = Eu(Succinat)2- - log_k 6.500 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Eu+3 + 1.000Br- = EuBr+2 - log_k 0.250 #95SPA/BRU - delta_h 16.223 #kJ/mol - # Enthalpy of formation: -710.518 #kJ/mol - -analytic 3.09214E+0 0E+0 -8.47385E+2 0E+0 0E+0 - -1.000Eu+3 + 2.000Br- = EuBr2+ - log_k -0.090 #95SPA/BRU - delta_h 26.498 #kJ/mol - # Enthalpy of formation: -821.653 #kJ/mol - -analytic 4.55224E+0 0E+0 -1.38408E+3 0E+0 0E+0 - -1.000Eu+3 + 1.000Cl- = EuCl+2 - log_k 0.760 #Original data 01LUO/BYR and 04LUO/BYR - delta_h 21.929 #kJ/mol - # Enthalpy of formation: -750.482 #kJ/mol - -analytic 4.60179E+0 0E+0 -1.14543E+3 0E+0 0E+0 - -1.000Eu+3 + 2.000Cl- = EuCl2+ - log_k -0.050 #95SPA/BRU - delta_h 35.334 #kJ/mol - # Enthalpy of formation: -904.158 #kJ/mol - -analytic 6.14024E+0 0E+0 -1.84562E+3 0E+0 0E+0 - -1.000Eu+3 + 1.000F- = EuF+2 - log_k 4.330 #07LUO/BYR - delta_h 24.956 #kJ/mol - # Enthalpy of formation: -915.725 #kJ/mol - -analytic 8.7021E+0 0E+0 -1.30354E+3 0E+0 0E+0 - -1.000Eu+3 + 2.000F- = EuF2+ - log_k 6.550 #Original data from 99SCH/BYR and 04LUO/BYR - delta_h 21.483 #kJ/mol - # Enthalpy of formation: -1254.548 #kJ/mol - -analytic 1.03137E+1 0E+0 -1.12213E+3 0E+0 0E+0 - -1.000Eu+3 + 3.000F- = EuF3 - log_k 10.600 #95SPA/BRU - delta_h -8.343 #kJ/mol - # Enthalpy of formation: -1619.724 #kJ/mol - -analytic 9.13837E+0 0E+0 4.35785E+2 0E+0 0E+0 - -1.000Eu+3 - 1.000H+ + 1.000H4(SiO4) = EuSiO(OH)3+2 - log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000B(OH)4- = Fe(B(OH)4)+2 - log_k 8.580 #80BAS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.58E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 2.000B(OH)4- = Fe(B(OH)4)2+ - log_k 15.540 #80BAS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.554E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 1.000CO3-2 = Fe(CO3) - log_k 5.690 #99CHI3 - delta_h -5.764 #kJ/mol - # Enthalpy of formation: -770.994 #kJ/mol - -analytic 4.68019E+0 0E+0 3.01074E+2 0E+0 0E+0 - -1.000Fe+2 + 2.000CO3-2 = Fe(CO3)2-2 - log_k 7.450 #98KIN in 99CHI3 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7.45E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 3.000CO3-2 = Fe(CO3)3-3 - log_k 24.240 #05GRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.424E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000Cit-3 = Fe(Cit) - log_k 12.650 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.265E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Fe(Cit)(OH)- - log_k 10.330 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.033E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 1.000Cit-3 = Fe(Cit)- - log_k 6.100 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.1E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 - 2.000H+ + 2.000Cit-3 + 2.000H2O = Fe(Cit)2(OH)2-5 - log_k 3.440 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.44E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 2.000Cit-3 = Fe(Cit)2-3 - log_k 18.150 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.815E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 6.000Cn- = Fe(Cn)6-3 - log_k 43.600 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.36E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 6.000Cn- = Fe(Cn)6-4 - log_k 35.400 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.54E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000Edta-4 = Fe(Edta)- - log_k 27.700 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.77E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 1.000Edta-4 = Fe(Edta)-2 - log_k 16.020 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.602E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 2.000H+ + 1.000Cit-3 = Fe(H2Cit)+ - log_k 24.700 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.47E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 2.000H+ + 1.000Cit-3 = Fe(H2Cit)+2 - log_k 30.400 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.04E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 1.000H2(PO4)- = Fe(H2PO4)+ - log_k 2.690 #USGS original - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.69E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000H2(PO4)- = Fe(H2PO4)+2 - log_k 5.420 #USGS original - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.42E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 - 1.000H+ + 1.000H4(SiO4) = Fe(H3SiO4)+2 - log_k 0.360 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.6E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 1.000H+ + 1.000Cit-3 = Fe(HCit) - log_k 10.020 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.002E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000H+ + 2.000Cit-3 = Fe(HCit)(Cit)-2 - log_k 19.300 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.93E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000H+ + 1.000Cit-3 = Fe(HCit)+ - log_k 13.560 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.356E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 2.000H+ + 2.000Cit-3 = Fe(HCit)2- - log_k 24.920 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.492E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000H+ + 1.000Edta-4 = Fe(HEdta) - log_k 29.200 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.92E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 1.000H+ + 1.000Edta-4 = Fe(HEdta)- - log_k 18.300 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.83E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 1.000H+ + 1.000Nta-3 = Fe(HNta) - log_k 12.300 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.23E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000H+ + 1.000Ox-2 = Fe(HOx)+2 - log_k 9.300 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.3E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 - 1.000H+ + 1.000H2(PO4)- = Fe(HPO4) - log_k -3.610 #USGS original - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.61E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 - 1.000H+ + 1.000H2(PO4)- = Fe(HPO4)+ - log_k 1.630 #96BOU4 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.63E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 1.000HS- = Fe(HS)+ - log_k 4.340 #04CHI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.34E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 2.000HS- = Fe(HS)2 - log_k 6.450 #04CHI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.45E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 1.000H+ + 1.000SO4-2 = Fe(HSO4)+ - log_k 3.070 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.07E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000H+ + 1.000SeO3-2 = Fe(HSeO3)+2 - log_k 12.350 #01SEB/POT2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.235E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 1.000NH3 = Fe(NH3)+2 - log_k 1.300 #82SCH - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 2.000NH3 = Fe(NH3)2+2 - log_k 2.100 #82SCH - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.1E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 4.000NH3 = Fe(NH3)4+2 - log_k 3.600 #82SCH - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.6E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000NO3- = Fe(NO3)+2 - log_k 0.950 #HATCHES 8.0 1996 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.5E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000Nta-3 = Fe(Nta) - log_k 18.600 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.86E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 1.000Nta-3 = Fe(Nta)- - log_k 10.600 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.06E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 2.000Nta-3 = Fe(Nta)2-3 - log_k 27.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.7E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 2.000Nta-3 = Fe(Nta)2-4 - log_k 13.500 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.35E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Fe(OH)(Cit)-2 - log_k 1.500 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Fe(OH)(Edta)-2 - log_k 20.840 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.084E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Fe(OH)(Edta)-3 - log_k 6.400 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.4E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Fe(OH)(Nta)- - log_k 14.600 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.46E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Fe(OH)(Nta)-2 - log_k -0.120 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.2E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 - 1.000H+ + 1.000H2O = Fe(OH)+ - log_k -9.500 #76BAE/MES in 99CHI3 - delta_h 55.304 #kJ/mol - # Enthalpy of formation: -320.526 #kJ/mol - -analytic 1.88831E-1 0E+0 -2.88872E+3 0E+0 0E+0 - -1.000Fe+3 - 1.000H+ + 1.000H2O = Fe(OH)+2 - log_k -2.190 #76BAE/MES in 98CHI - delta_h 43.514 #kJ/mol - # Enthalpy of formation: -291.316 #kJ/mol - -analytic 5.43331E+0 0E+0 -2.27289E+3 0E+0 0E+0 - -1.000Fe+2 - 2.000H+ + 2.000H2O = Fe(OH)2 - log_k -20.600 #76BAE/MES in 99CHI3 - delta_h 119.662 #kJ/mol - # Enthalpy of formation: -541.998 #kJ/mol - -analytic 3.63852E-1 0E+0 -6.25037E+3 0E+0 0E+0 - -1.000Fe+3 - 2.000H+ + 1.000Cit-3 + 2.000H2O = Fe(OH)2(Cit)-2 - log_k 2.900 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.9E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 - 2.000H+ + 1.000Edta-4 + 2.000H2O = Fe(OH)2(Edta)-3 - log_k 10.060 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.006E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 - 2.000H+ + 1.000Edta-4 + 2.000H2O = Fe(OH)2(Edta)-4 - log_k -4.400 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.4E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 - 2.000H+ + 1.000Nta-3 + 2.000H2O = Fe(OH)2(Nta)-2 - log_k 6.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 - 2.000H+ + 2.000H2O = Fe(OH)2+ - log_k -5.670 #76BAE/MES in 98CHI - delta_h 71.546 #kJ/mol - # Enthalpy of formation: -549.114 #kJ/mol - -analytic 6.8643E+0 0E+0 -3.7371E+3 0E+0 0E+0 - -1.000Fe+3 - 3.000H+ + 3.000H2O = Fe(OH)3 - log_k -12.560 #91PEA/BER in 98CHI - delta_h 103.764 #kJ/mol - # Enthalpy of formation: -802.726 #kJ/mol - -analytic 5.61865E+0 0E+0 -5.41996E+3 0E+0 0E+0 - -1.000Fe+3 - 3.000H+ + 1.000Edta-4 + 3.000H2O = Fe(OH)3(Edta)-4 - log_k 8.300 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.3E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 - 3.000H+ + 3.000H2O = Fe(OH)3- - log_k -31.900 #76BAE/MES in 99CHI3 - delta_h 138.072 #kJ/mol - # Enthalpy of formation: -809.418 #kJ/mol - -analytic -7.71086E+0 0E+0 -7.21199E+3 0E+0 0E+0 - -1.000Fe+3 - 4.000H+ + 4.000H2O = Fe(OH)4- - log_k -21.600 #76BAE/MES in 98CHI - delta_h 133.471 #kJ/mol - # Enthalpy of formation: -1058.849 #kJ/mol - -analytic 1.78308E+0 0E+0 -6.97167E+3 0E+0 0E+0 - -1.000Fe+2 - 4.000H+ + 4.000H2O = Fe(OH)4-2 - log_k -46.000 #76BAE/MES in 99CHI3 - delta_h 158.797 #kJ/mol - # Enthalpy of formation: -1074.523 #kJ/mol - -analytic -1.818E+1 0E+0 -8.29453E+3 0E+0 0E+0 - -1.000Fe+2 + 1.000Ox-2 = Fe(Ox) - log_k 4.100 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.1E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000Ox-2 = Fe(Ox)+ - log_k 9.530 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.53E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 2.000Ox-2 = Fe(Ox)2- - log_k 15.750 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.575E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 2.000Ox-2 = Fe(Ox)2-2 - log_k 6.200 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.2E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 3.000Ox-2 = Fe(Ox)3-3 - log_k 20.200 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.02E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 3.000Ox-2 = Fe(Ox)3-4 - log_k 5.220 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.22E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 1.000SO4-2 = Fe(SO4) - log_k 2.200 #91PEA/BER in 98CHI - delta_h 13.514 #kJ/mol - # Enthalpy of formation: -985.826 #kJ/mol - -analytic 4.56755E+0 0E+0 -7.05884E+2 0E+0 0E+0 - -1.000Fe+3 + 1.000SO4-2 = Fe(SO4)+ - log_k 4.100 #95BOU in 98CHI - delta_h 16.359 #kJ/mol - # Enthalpy of formation: -941.981 #kJ/mol - -analytic 6.96597E+0 0E+0 -8.54489E+2 0E+0 0E+0 - -1.000Fe+3 + 2.000SO4-2 = Fe(SO4)2- - log_k 5.400 #91PEA/BER in 98CHI - delta_h 19.248 #kJ/mol - # Enthalpy of formation: -1848.432 #kJ/mol - -analytic 8.7721E+0 0E+0 -1.00539E+3 0E+0 0E+0 - -1.000Fe+3 + 1.000SeO3-2 = Fe(SeO3)+ - log_k 11.150 #05OLI/NOL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.115E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 1.000SeO4-2 = Fe(SeO4) - log_k 2.710 #01SEB/POT2 - delta_h -12.601 #kJ/mol - # Enthalpy of formation: -706.101 #kJ/mol - -analytic 5.02403E-1 0E+0 6.58195E+2 0E+0 0E+0 - -2.000Fe+3 - 2.000H+ + 2.000Cit-3 + 2.000H2O = Fe2(Cit)2(OH)2-2 - log_k 45.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.5E+1 0E+0 0E+0 0E+0 0E+0 - -2.000Fe+3 - 2.000H+ + 2.000Edta-4 + 2.000H2O = Fe2(OH)2(Edta)2-4 - log_k 68.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.8E+1 0E+0 0E+0 0E+0 0E+0 - -2.000Fe+3 - 2.000H+ + 2.000H2O = Fe2(OH)2+4 - log_k -2.950 #91PEA/BER in 98CHI - delta_h 56.484 #kJ/mol - # Enthalpy of formation: -613.175 #kJ/mol - -analytic 6.94556E+0 0E+0 -2.95036E+3 0E+0 0E+0 - -3.000Fe+3 - 4.000H+ + 4.000H2O = Fe3(OH)4+5 - log_k -6.300 #76BAE/MES in 98CHI - delta_h 59.831 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.18193E+0 0E+0 -3.12519E+3 0E+0 0E+0 - -1.000Fe+3 + 1.000Br- = FeBr+2 - log_k 0.700 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 2.000Br- = FeBr2+ - log_k 0.900 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O = FeCO3OH - log_k 10.760 #05GRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.076E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 - 1.000H+ + 1.000CO3-2 + 1.000H2O = FeCO3OH- - log_k -4.030 #98KIN in 99CHI3 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.03E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 1.000Cl- = FeCl+ - log_k 0.140 #91PEA/BER in 98CHI - delta_h -0.078 #kJ/mol - # Enthalpy of formation: -257.158 #kJ/mol - -analytic 1.26335E-1 0E+0 4.07422E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000Cl- = FeCl+2 - log_k 1.400 #95BOU in 98CHI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.4E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 2.000Cl- = FeCl2 - log_k -0.520 #95CHI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.2E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 2.000Cl- = FeCl2+ - log_k 2.100 #95BOU in 98CHI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.1E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 3.000Cl- = FeCl3 - log_k 1.130 #90NOR/PLU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.13E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 3.000Cl- = FeCl3- - log_k 1.020 #95CHI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.02E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 4.000Cl- = FeCl4- - log_k -0.790 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -7.9E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000CrO4-2 = FeCrO4+ - log_k 7.800 #96BAR/PAL - delta_h 19.100 #kJ/mol #96BAR/PAL - # Enthalpy of formation: -908.9 #kJ/mol - -analytic 1.11462E+1 0E+0 -9.97661E+2 0E+0 0E+0 - -1.000Fe+2 + 1.000F- = FeF+ - log_k 1.000 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000F- = FeF+2 - log_k 6.130 #92PEA/BER in 98CHI - delta_h 11.297 #kJ/mol - # Enthalpy of formation: -373.053 #kJ/mol - -analytic 8.10915E+0 0E+0 -5.90083E+2 0E+0 0E+0 - -1.000Fe+3 + 2.000F- = FeF2+ - log_k 10.800 #92PEA/BER in 98CHI - delta_h 19.665 #kJ/mol - # Enthalpy of formation: -700.035 #kJ/mol - -analytic 1.42452E+1 0E+0 -1.02717E+3 0E+0 0E+0 - -1.000Fe+3 + 3.000F- = FeF3 - log_k 14.000 #92PEA/BER in 98CHI - delta_h 22.595 #kJ/mol - # Enthalpy of formation: -1032.455 #kJ/mol - -analytic 1.79585E+1 0E+0 -1.18022E+3 0E+0 0E+0 - -1.000Fe+3 + 2.000H+ + 1.000Pyrophos-4 = FeH2Pyrophos+ - log_k 26.000 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.6E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+2 + 1.000H+ + 1.000CO3-2 = FeHCO3+ - log_k 11.770 #95CHI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.177E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000H+ + 1.000SO4-2 = FeHSO4+2 - log_k 4.470 #90NOR/PLU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.47E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000I- = FeI+2 - log_k 2.100 #96BOU2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.1E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000S2O3-2 = FeS2O3+ - log_k 3.900 #82SCH - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Fe+3 + 1.000Scn- = FeScn+2 - log_k 3.100 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.1E+0 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000Adipate-2 = H(Adipate)- - log_k 5.450 #04MAR/SMI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.45E+0 0E+0 0E+0 0E+0 0E+0 - -- 2.000H+ + 1.000H3(AsO3) = H(AsO3)-2 - log_k -23.620 #79IVA/VOR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.362E+1 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000AsO4-3 = H(AsO4)-2 - log_k 11.600 - delta_h -18.200 #kJ/mol - # Enthalpy of formation: -906.34 #kJ/mol #09RAN/FUG - -analytic 8.4115E+0 0E+0 9.50651E+2 0E+0 0E+0 - -1.000H+ + 1.000Cit-3 = H(Cit)-2 - log_k 6.360 #05HUM/AND - delta_h 3.300 #kJ/mol - # Enthalpy of formation: -1516.62 #kJ/mol - -analytic 6.93813E+0 0E+0 -1.72371E+2 0E+0 0E+0 - -1.000H+ + 1.000Edta-4 = H(Edta)-3 - log_k 11.240 #05HUM/AND - delta_h -19.800 #kJ/mol - # Enthalpy of formation: -1724.6 #kJ/mol - -analytic 7.77119E+0 0E+0 1.03422E+3 0E+0 0E+0 - -1.000H+ + 1.000Malonate-2 = H(Malonate)- - log_k 5.710 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.71E+0 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000Nta-3 = H(Nta)-2 - log_k 10.280 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.028E+1 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000Ox-2 = H(Ox)- - log_k 4.250 #05HUM/AND - delta_h 7.300 #kJ/mol - # Enthalpy of formation: -823.36 #kJ/mol - -analytic 5.5289E+0 0E+0 -3.81305E+2 0E+0 0E+0 - -1.000H+ + 1.000Pyrophos-4 = H(Pyrophos)-3 - log_k 9.400 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.4E+0 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000S2O3-2 = H(S2O3)- - log_k 1.720 #04CHI - delta_h 8.253 #kJ/mol - # Enthalpy of formation: -644.033 #kJ/mol - -analytic 3.16586E+0 0E+0 -4.31084E+2 0E+0 0E+0 - -1.000H+ + 1.000SO3-2 = H(SO3)- - log_k 7.170 #85GOL/PAR - delta_h 3.668 #kJ/mol - # Enthalpy of formation: -627.392 #kJ/mol - -analytic 7.81261E+0 0E+0 -1.91593E+2 0E+0 0E+0 - -1.000H+ + 1.000SO4-2 = H(SO4)- - log_k 1.980 - delta_h 22.440 #kJ/mol - # Enthalpy of formation: -886.9 #kJ/mol - -analytic 5.91131E+0 0E+0 -1.17212E+3 0E+0 0E+0 - -1.000H+ + 1.000SeO3-2 = H(SeO3)- - log_k 8.360 #05OLI/NOL - delta_h -5.170 #kJ/mol - # Enthalpy of formation: -512.33 #kJ/mol #05OLI/NOL - -analytic 7.45426E+0 0E+0 2.70048E+2 0E+0 0E+0 - -1.000H+ + 1.000SeO4-2 = H(SeO4)- - log_k 1.750 #05OLI/NOL - delta_h 20.800 #kJ/mol #05OLI/NOL - # Enthalpy of formation: -582.7 #kJ/mol - -analytic 5.394E+0 0E+0 -1.08646E+3 0E+0 0E+0 - -1.000H+ + 1.000Suberate-2 = H(Suberate)- - log_k 5.400 #31GAN/ING - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.4E+0 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000Succinat-2 = H(Succinat)- - log_k 5.710 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.71E+0 0E+0 0E+0 0E+0 0E+0 - -2.000H+ + 1.000Adipate-2 = H2(Adipate) - log_k 9.890 #04MAR/SMI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.89E+0 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000H3(AsO3) = H2(AsO3)- - log_k -9.220 - delta_h 27.410 #kJ/mol - # Enthalpy of formation: -714.79 #kJ/mol #10RAN/FUG - -analytic -4.41798E+0 0E+0 -1.43172E+3 0E+0 0E+0 - -2.000H+ + 1.000AsO4-3 = H2(AsO4)- - log_k 18.370 - delta_h -21.420 #kJ/mol - # Enthalpy of formation: -909.56 #kJ/mol #09RAN/FUG - -analytic 1.46174E+1 0E+0 1.11884E+3 0E+0 0E+0 - -2.000H+ + 1.000Cit-3 = H2(Cit)- - log_k 11.140 #05HUM/AND - delta_h 0.900 #kJ/mol - # Enthalpy of formation: -1519.02 #kJ/mol - -analytic 1.12977E+1 0E+0 -4.70102E+1 0E+0 0E+0 - -2.000H+ + 1.000Edta-4 = H2(Edta)-2 - log_k 18.040 #05HUM/AND - delta_h -35.000 #kJ/mol - # Enthalpy of formation: -1739.8 #kJ/mol - -analytic 1.19083E+1 0E+0 1.82817E+3 0E+0 0E+0 - -2.000H+ + 1.000Malonate-2 = H2(Malonate) - log_k 8.670 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.67E+0 0E+0 0E+0 0E+0 0E+0 - -2.000H+ + 1.000Nta-3 = H2(Nta)- - log_k 13.200 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.32E+1 0E+0 0E+0 0E+0 0E+0 - -2.000H+ + 1.000Ox-2 = H2(Ox) - log_k 5.650 #05HUM/AND - delta_h 10.600 #kJ/mol #05HUM/AND - # Enthalpy of formation: -820.06 #kJ/mol - -analytic 7.50704E+0 0E+0 -5.53676E+2 0E+0 0E+0 - -2.000H+ + 1.000Pyrophos-4 = H2(Pyrophos)-2 - log_k 16.050 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.605E+1 0E+0 0E+0 0E+0 0E+0 - -2.000H+ + 1.000S2O3-2 = H2(S2O3) - log_k 2.320 #04CHI - delta_h 22.917 #kJ/mol - # Enthalpy of formation: -629.369 #kJ/mol - -analytic 6.33488E+0 0E+0 -1.19704E+3 0E+0 0E+0 - -2.000H+ + 1.000SO3-2 = H2(SO3) - log_k 9.030 #85GOL/PAR - delta_h 21.453 #kJ/mol - # Enthalpy of formation: -609.607 #kJ/mol - -analytic 1.27884E+1 0E+0 -1.12057E+3 0E+0 0E+0 - -2.000H+ + 1.000SeO3-2 = H2(SeO3) - log_k 11.000 #05OLI/NOL - delta_h 1.840 #kJ/mol - # Enthalpy of formation: -505.32 #kJ/mol #05OLI/NOL - -analytic 1.13224E+1 0E+0 -9.61098E+1 0E+0 0E+0 - -- 2.000H+ + 1.000H4(SiO4) = H2(SiO4)-2 - log_k -23.140 #92GRE/FUG - delta_h 75.000 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -1386.194 #kJ/mol - -analytic -1.00006E+1 0E+0 -3.91752E+3 0E+0 0E+0 - -2.000H+ + 1.000Suberate-2 = H2(Suberate) - log_k 9.920 #31GAN/ING - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.92E+0 0E+0 0E+0 0E+0 0E+0 - -2.000H+ + 1.000Succinat-2 = H2(Succinat) - log_k 9.950 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.95E+0 0E+0 0E+0 0E+0 0E+0 - -2.000H+ + 1.000CrO4-2 = H2CrO4 - log_k 6.320 #76BAE/MES, 04CHI - delta_h 39.596 #kJ/mol - # Enthalpy of formation: -839.404 #kJ/mol - -analytic 1.32569E+1 0E+0 -2.06824E+3 0E+0 0E+0 - -2.000H+ + 1.000H2(PO4)- + 1.000CrO4-2 - 1.000H2O = H2CrPO7- - log_k 9.020 - delta_h -51.490 #kJ/mol - # Enthalpy of formation: -1947.26 #kJ/mol #76DEL/HAL - -analytic -6.47544E-4 0E+0 2.68951E+3 0E+0 0E+0 - -1.000H+ + 1.000HGlu- = H2Glu - log_k 3.900 #98ZUB/CAS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000HIsa- = H2Isa - log_k 4.000 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4E+0 0E+0 0E+0 0E+0 0E+0 - -2.000H+ + 1.000MoO4-2 = H2MoO4 - log_k 8.150 #68SAS/SIL, 64AVE/ANA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.15E+0 0E+0 0E+0 0E+0 0E+0 - -2.000H+ + 1.000Phthalat-2 = H2Phthalat - log_k 8.320 #10RIC/SAB1 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.32E+0 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000HS- = H2S - log_k 6.990 - delta_h -22.300 #kJ/mol - # Enthalpy of formation: -38.6 #kJ/mol #89COX/WAG - -analytic 3.08321E+0 0E+0 1.16481E+3 0E+0 0E+0 - -2.000H+ + 1.000S2O4-2 = H2S2O4 - log_k 2.800 #04CHI - delta_h 20.207 #kJ/mol - # Enthalpy of formation: -733.293 #kJ/mol - -analytic 6.34011E+0 0E+0 -1.05548E+3 0E+0 0E+0 - -1.000H+ + 1.000HSe- = H2Se - log_k 3.850 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: 14.3 #kJ/mol #05OLI/NOL - -analytic 3.85E+0 0E+0 0E+0 0E+0 0E+0 - -3.000H+ + 1.000AsO4-3 = H3(AsO4) - log_k 20.630 - delta_h -14.360 #kJ/mol - # Enthalpy of formation: -902.5 #kJ/mol #09RAN/FUG - -analytic 1.81142E+1 0E+0 7.50074E+2 0E+0 0E+0 - -3.000H+ + 1.000Cit-3 = H3(Cit) - log_k 14.270 #05HUM/AND - delta_h -3.600 #kJ/mol - # Enthalpy of formation: -1523.52 #kJ/mol - -analytic 1.36393E+1 0E+0 1.88041E+2 0E+0 0E+0 - -3.000H+ + 1.000Edta-4 = H3(Edta)- - log_k 21.190 #05HUM/AND - delta_h -27.900 #kJ/mol - # Enthalpy of formation: -1732.7 #kJ/mol - -analytic 1.63021E+1 0E+0 1.45732E+3 0E+0 0E+0 - -3.000H+ + 1.000Nta-3 = H3(Nta) - log_k 15.330 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.533E+1 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000H2(PO4)- = H3(PO4) - log_k 2.140 #92GRE/FUG - delta_h 8.480 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -1294.12 #kJ/mol - -analytic 3.62563E+0 0E+0 -4.42941E+2 0E+0 0E+0 - -3.000H+ + 1.000Pyrophos-4 = H3(Pyrophos)- - log_k 18.300 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.83E+1 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000H4(SiO4) = H3(SiO4)- - log_k -9.840 #06BLA/PIA - delta_h 29.363 #kJ/mol - # Enthalpy of formation: -1431.831 #kJ/mol - -analytic -4.69583E+0 0E+0 -1.53373E+3 0E+0 0E+0 - -4.000H+ + 1.000Edta-4 = H4(Edta) - log_k 23.420 #05HUM/AND - delta_h -26.000 #kJ/mol - # Enthalpy of formation: -1730.8 #kJ/mol - -analytic 1.8865E+1 0E+0 1.35807E+3 0E+0 0E+0 - -4.000H+ + 1.000Nta-3 = H4(Nta)+ - log_k 16.130 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.613E+1 0E+0 0E+0 0E+0 0E+0 - -4.000H+ + 1.000Pyrophos-4 = H4(Pyrophos) - log_k 19.300 #92GRE/FUG - delta_h 6.684 #kJ/mol - # Enthalpy of formation: -2280.21 #kJ/mol #92GRE/FUG - -analytic 2.0471E+1 0E+0 -3.49129E+2 0E+0 0E+0 - -5.000H+ + 1.000Edta-4 = H5(Edta)+ - log_k 24.720 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.472E+1 0E+0 0E+0 0E+0 0E+0 - -6.000H+ + 1.000Edta-4 = H6(Edta)+2 - log_k 24.220 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.422E+1 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000Acetate- = HAcetate - log_k 4.760 - delta_h 0.250 #kJ/mol - # Enthalpy of formation: -485.76 #kJ/mol #82WAG/EVA - -analytic 4.8038E+0 0E+0 -1.30584E+1 0E+0 0E+0 - -1.000H+ + 2.000B(OH)4- - 4.000H2O = HB2O4- - log_k 9.170 #97CRO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.17E+0 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000CO3-2 = HCO3- - log_k 10.330 - delta_h -14.700 #kJ/mol - # Enthalpy of formation: -689.93 #kJ/mol #89COX/WAG - -analytic 7.75467E+0 0E+0 7.67833E+2 0E+0 0E+0 - -1.000H+ + 1.000Cl- = HCl - log_k -0.710 #97TAG/ZOT - delta_h -12.298 #kJ/mol - # Enthalpy of formation: -179.378 #kJ/mol - -analytic -2.86451E+0 0E+0 6.42368E+2 0E+0 0E+0 - -1.000H+ + 1.000CrO4-2 = HCrO4- - log_k 6.520 #87PAL/WES, 04CHI - delta_h 6.016 #kJ/mol - # Enthalpy of formation: -872.984 #kJ/mol - -analytic 7.57396E+0 0E+0 -3.14237E+2 0E+0 0E+0 - -1.000H+ + 1.000H2(PO4)- + 1.000CrO4-2 - 1.000H2O = HCrPO7-2 - log_k 6.370 - delta_h -36.390 #kJ/mol - # Enthalpy of formation: -1932.16 #kJ/mol #76DEL/HEP - -analytic -5.24498E-3 0E+0 1.90078E+3 0E+0 0E+0 - -1.000H+ + 1.000MoO4-2 = HMoO4- - log_k 4.110 #68SAS/SIL, 64AVE/ANA - delta_h 58.576 #kJ/mol #68ARN/SZI in 76BAE/MES - # Enthalpy of formation: -938.424 #kJ/mol - -analytic 1.43721E+1 0E+0 -3.05963E+3 0E+0 0E+0 - -- 1.000H+ + 1.000H2(PO4)- = HPO4-2 - log_k -7.210 - delta_h 3.600 #kJ/mol - # Enthalpy of formation: -1299 #kJ/mol #89COX/WAG - -analytic -6.57931E+0 0E+0 -1.88041E+2 0E+0 0E+0 - -1.000H+ + 1.000Phthalat-2 = HPhthalat- - log_k 5.340 #10RIC/SAB1 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.34E+0 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000S2O4-2 = HS2O4- - log_k 2.500 #04CHI - delta_h 3.834 #kJ/mol - # Enthalpy of formation: -749.666 #kJ/mol - -analytic 3.17169E+0 0E+0 -2.00263E+2 0E+0 0E+0 - -1.000H+ + 1.000SO4-2 + 0.500O2 = HSO5- - log_k -17.220 - delta_h 139.777 #kJ/mol - # Enthalpy of formation: -775.63 #kJ/mol #88SHO/HEL - -analytic 7.26784E+0 0E+0 -7.30105E+3 0E+0 0E+0 - -4.000CO3-2 + 1.000Hf+4 = Hf(CO3)4-4 - log_k 42.900 #analogy with Zr - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.29E+1 0E+0 0E+0 0E+0 0E+0 - -2.000NO3- + 1.000Hf+4 = Hf(NO3)2+2 - log_k 2.490 #65DES/KHO recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.49E+0 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000Hf+4 + 1.000H2O = Hf(OH)+3 - log_k -0.200 #01RAI/XIA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2E-1 0E+0 0E+0 0E+0 0E+0 - -- 4.000H+ + 1.000Hf+4 + 4.000H2O = Hf(OH)4 - log_k -11.200 #01RAI/XIA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.12E+1 0E+0 0E+0 0E+0 0E+0 - -- 5.000H+ + 1.000Hf+4 + 5.000H2O = Hf(OH)5- - log_k -20.300 #01RAI/XIA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.03E+1 0E+0 0E+0 0E+0 0E+0 - -- 6.000H+ + 1.000Hf+4 + 6.000H2O = Hf(OH)6-2 - log_k -32.800 #01RAI/XIA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.28E+1 0E+0 0E+0 0E+0 0E+0 - -2.000SO4-2 + 1.000Hf+4 = Hf(SO4)2 - log_k 10.110 #65DES/KHO recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.011E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Br- + 1.000Hf+4 = HfBr+3 - log_k 0.380 #67HAL/POH recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.8E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Cl- + 1.000Hf+4 = HfCl+3 - log_k 2.200 #65DES/KHO and others recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.2E+0 0E+0 0E+0 0E+0 0E+0 - -2.000Cl- + 1.000Hf+4 = HfCl2+2 - log_k 2.050 #65DES/KHO and others recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.05E+0 0E+0 0E+0 0E+0 0E+0 - -1.000F- + 1.000Hf+4 = HfF+3 - log_k 9.290 #05SAW/THA and others recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.29E+0 0E+0 0E+0 0E+0 0E+0 - -2.000F- + 1.000Hf+4 = HfF2+2 - log_k 17.850 #05SAW/THA and others recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.785E+1 0E+0 0E+0 0E+0 0E+0 - -3.000F- + 1.000Hf+4 = HfF3+ - log_k 25.080 #05SAW/THA and others recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.508E+1 0E+0 0E+0 0E+0 0E+0 - -4.000F- + 1.000Hf+4 = HfF4 - log_k 31.410 #05SAW/THA and others recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.141E+1 0E+0 0E+0 0E+0 0E+0 - -1.000I- + 1.000Hf+4 = HfI+3 - log_k 0.020 #67HAL/POH recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2E-2 0E+0 0E+0 0E+0 0E+0 - -1.000NO3- + 1.000Hf+4 = HfNO3+3 - log_k 1.850 #65DES/KHO 69HAL/SMO recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.85E+0 0E+0 0E+0 0E+0 0E+0 - -1.000SO4-2 + 1.000Hf+4 = HfSO4+2 - log_k 6.060 #65DES/KHO recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.06E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Hg+2 + 2.000H+ + 2.000Cn- + 2.000HSe- - 2.000H2O + 1.000O2 = Hg(SeCn)2 - log_k 134.330 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.3433E+2 0E+0 0E+0 0E+0 0E+0 - -1.000Hg+2 + 3.000H+ + 3.000Cn- + 3.000HSe- - 3.000H2O + 1.500O2 = Hg(SeCn)3- - log_k 194.850 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.9485E+2 0E+0 0E+0 0E+0 0E+0 - -1.000Hg+2 + 4.000H+ + 4.000Cn- + 4.000HSe- - 4.000H2O + 2.000O2 = Hg(SeCn)4-2 - log_k 253.370 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.5337E+2 0E+0 0E+0 0E+0 0E+0 - -1.000Hg+2 + 2.000SeO3-2 = Hg(SeO3)2-2 - log_k 14.850 #05OLI/NOL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.485E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Hg+2 - 1.000H+ + 1.000HSe- = HgSe - log_k 37.590 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.759E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Hg+2 - 2.000H+ + 2.000HSe- = HgSe2-2 - log_k 32.630 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.263E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ho+3 + 1.000CO3-2 = Ho(CO3)+ - log_k 8.000 #95SPA/BRU - delta_h 168.562 #kJ/mol - # Enthalpy of formation: -1213.71 #kJ/mol - -analytic 3.75308E+1 0E+0 -8.80459E+3 0E+0 0E+0 - -1.000Ho+3 + 2.000CO3-2 = Ho(CO3)2- - log_k 13.300 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.33E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ho+3 + 3.000CO3-2 = Ho(CO3)3-3 - log_k 14.800 #05VER/VIT2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ho+3 + 1.000H2(PO4)- = Ho(H2PO4)+2 - log_k 2.300 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000Ho+3 + 1.000CO3-2 = Ho(HCO3)+2 - log_k 12.500 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.25E+1 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000Ho+3 + 1.000H2(PO4)- = Ho(HPO4)+ - log_k -1.410 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.41E+0 0E+0 0E+0 0E+0 0E+0 - -- 2.000H+ + 1.000Ho+3 + 2.000H2(PO4)- = Ho(HPO4)2- - log_k -4.520 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.52E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ho+3 + 1.000NO3- = Ho(NO3)+2 - log_k 0.500 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000Ho+3 + 1.000H2O = Ho(OH)+2 - log_k -7.900 #95SPA/BRU - delta_h 79.900 #kJ/mol - # Enthalpy of formation: -912.972 #kJ/mol - -analytic 6.09786E+0 0E+0 -4.17346E+3 0E+0 0E+0 - -- 2.000H+ + 1.000Ho+3 + 2.000H2O = Ho(OH)2+ - log_k -15.700 #07NEC/ALT2 - delta_h 143.846 #kJ/mol - # Enthalpy of formation: -1134.856 #kJ/mol - -analytic 9.5007E+0 0E+0 -7.51359E+3 0E+0 0E+0 - -- 3.000H+ + 1.000Ho+3 + 3.000H2O = Ho(OH)3 - log_k -26.200 #07NEC/ALT2 - delta_h 226.067 #kJ/mol - # Enthalpy of formation: -1338.465 #kJ/mol - -analytic 1.34052E+1 0E+0 -1.18083E+4 0E+0 0E+0 - -- 4.000H+ + 1.000Ho+3 + 4.000H2O = Ho(OH)4- - log_k -40.700 #07NEC/ALT2 - delta_h 295.822 #kJ/mol - # Enthalpy of formation: -1554.54 #kJ/mol - -analytic 1.11257E+1 0E+0 -1.54518E+4 0E+0 0E+0 - -- 2.000H+ + 1.000Ho+3 + 1.000H2(PO4)- = Ho(PO4) - log_k -6.960 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.96E+0 0E+0 0E+0 0E+0 0E+0 - -- 4.000H+ + 1.000Ho+3 + 2.000H2(PO4)- = Ho(PO4)2-3 - log_k -17.820 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.782E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ho+3 + 1.000SO4-2 = Ho(SO4)+ - log_k 3.400 #95SPA/BRU - delta_h 15.387 #kJ/mol - # Enthalpy of formation: -1600.995 #kJ/mol - -analytic 6.09568E+0 0E+0 -8.03718E+2 0E+0 0E+0 - -1.000Ho+3 + 2.000SO4-2 = Ho(SO4)2- - log_k 4.900 #95SPA/BRU - delta_h 23.670 #kJ/mol - # Enthalpy of formation: -2502.052 #kJ/mol - -analytic 9.0468E+0 0E+0 -1.23637E+3 0E+0 0E+0 - -1.000Ho+3 + 1.000Cl- = HoCl+2 - log_k 0.740 #Original data from 01LUO/BYR and 04LUO/BYR - delta_h 22.013 #kJ/mol - # Enthalpy of formation: -852.109 #kJ/mol - -analytic 4.59651E+0 0E+0 -1.14982E+3 0E+0 0E+0 - -1.000Ho+3 + 2.000Cl- = HoCl2+ - log_k -0.290 #81TUR/WHI - delta_h 36.300 #kJ/mol - # Enthalpy of formation: -1004.902 #kJ/mol - -analytic 6.06948E+0 0E+0 -1.89608E+3 0E+0 0E+0 - -1.000Ho+3 + 1.000F- = HoF+2 - log_k 4.330 #07LUO/BYR - delta_h 25.761 #kJ/mol - # Enthalpy of formation: -1016.631 #kJ/mol - -analytic 8.84313E+0 0E+0 -1.34559E+3 0E+0 0E+0 - -1.000Ho+3 + 2.000F- = HoF2+ - log_k 6.520 #Original data from 99SCH/BYR and 04LUO/BYR - delta_h 21.110 #kJ/mol #04LUO/MIL - # Enthalpy of formation: -1356.632 #kJ/mol - -analytic 1.02183E+1 0E+0 -1.10265E+3 0E+0 0E+0 - -- 1.000H+ + 1.000Ho+3 + 1.000H4(SiO4) = HoSiO(OH)3+2 - log_k -2.620 #Original data from 07THA/SIN and 96JEN/CHO1 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 - -3.000I- - 1.000H2O + 2.000H+ + 0.500O2 = I3- - log_k 24.820 - delta_h -160.886 #kJ/mol - # Enthalpy of formation: -51.463 #kJ/mol - -analytic -3.36598E+0 0E+0 8.40365E+3 0E+0 0E+0 - -2.000Cl- + 1.000I- - 1.000H2O + 2.000H+ + 0.500O2 = ICl2- - log_k 16.190 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.619E+1 0E+0 0E+0 0E+0 0E+0 - -1.000I- + 0.500O2 = IO- - log_k -1.010 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.01E+0 0E+0 0E+0 0E+0 0E+0 - -1.000I- + 2.000O2 = IO4- - log_k 6.980 - delta_h -70.413 #kJ/mol - # Enthalpy of formation: -151.461 #kJ/mol - -analytic -5.35581E+0 0E+0 3.67792E+3 0E+0 0E+0 - -1.000K+ + 1.000Edta-4 = K(Edta)-3 - log_k 1.800 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.8E+0 0E+0 0E+0 0E+0 0E+0 - -1.000K+ + 1.000H+ + 1.000Nta-3 = K(HNta)- - log_k 10.300 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.03E+1 0E+0 0E+0 0E+0 0E+0 - -1.000K+ - 1.000H+ + 1.000H2(PO4)- = K(HPO4)- - log_k -6.400 #97MAR/SMI - delta_h 31.589 #kJ/mol #97MAR/SMI - # Enthalpy of formation: -1523.151 #kJ/mol - -analytic -8.65853E-1 0E+0 -1.65001E+3 0E+0 0E+0 - -1.000K+ + 1.000IO3- = K(IO3) - log_k 0.020 #estimation NEA87 08/2/95 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2E-2 0E+0 0E+0 0E+0 0E+0 - -1.000K+ + 1.000Nta-3 = K(Nta)-2 - log_k 1.300 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 - -1.000K+ + 1.000Pyrophos-4 = K(Pyrophos)-3 - log_k 2.100 #76MAR/SMI - delta_h 7.113 #kJ/mol #76MAR/SMI - # Enthalpy of formation: -2531.921 #kJ/mol - -analytic 3.34614E+0 0E+0 -3.71537E+2 0E+0 0E+0 - -1.000K+ + 1.000Al+3 - 4.000H+ + 4.000H2O = KAl(OH)4 - log_k -24.220 - delta_h 211.675 #kJ/mol - # Enthalpy of formation: -1722.185 #kJ/mol #97POK/HEL2 - -analytic 1.28638E+1 0E+0 -1.10565E+4 0E+0 0E+0 - -1.000K+ + 1.000H2(PO4)- = KH2PO4 - log_k 0.440 #97MAR/SMI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.4E-1 0E+0 0E+0 0E+0 0E+0 - -1.000K+ + 1.000I- = KI - log_k -1.570 #estimation NEA87 08/2/95 - delta_h 9.011 #kJ/mol - # Enthalpy of formation: -299.909 #kJ/mol - -analytic 8.65712E-3 0E+0 -4.70677E+2 0E+0 0E+0 - -1.000K+ - 2.000H+ + 1.000H2(PO4)- = KPO4-2 - log_k -18.260 #97MAR/SMI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.826E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 + 1.000CO3-2 = Mg(CO3) - log_k 2.980 #97SVE/SHO - delta_h 8.804 #kJ/mol - # Enthalpy of formation: -1133.426 #kJ/mol - -analytic 4.52239E+0 0E+0 -4.59864E+2 0E+0 0E+0 - -1.000Mg+2 + 1.000Cit-3 = Mg(Cit)- - log_k 4.810 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.81E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 + 1.000Edta-4 = Mg(Edta)-2 - log_k 10.900 #05HUM/AND - delta_h 19.800 #kJ/mol - # Enthalpy of formation: -2152 #kJ/mol - -analytic 1.43688E+1 0E+0 -1.03422E+3 0E+0 0E+0 - -1.000Mg+2 + 2.000H+ + 1.000Cit-3 = Mg(H2Cit)+ - log_k 12.450 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.245E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 + 1.000H2(PO4)- = Mg(H2PO4)+ - log_k 1.170 #81TUR/WHI - delta_h 13.514 #kJ/mol #96BOU1 - # Enthalpy of formation: -1756.086 #kJ/mol - -analytic 3.53755E+0 0E+0 -7.05884E+2 0E+0 0E+0 - -1.000Mg+2 - 1.000H+ + 1.000H4(SiO4) = Mg(H3SiO4)+ - log_k -8.580 #97SVE/SHO - delta_h 27.114 #kJ/mol - # Enthalpy of formation: -1901.08 #kJ/mol - -analytic -3.82984E+0 0E+0 -1.41626E+3 0E+0 0E+0 - -1.000Mg+2 + 1.000H+ + 1.000CO3-2 = Mg(HCO3)+ - log_k 11.370 #95SHO/KOR - delta_h -12.859 #kJ/mol - # Enthalpy of formation: -1155.089 #kJ/mol - -analytic 9.1172E+0 0E+0 6.71671E+2 0E+0 0E+0 - -1.000Mg+2 + 1.000H+ + 1.000Cit-3 = Mg(HCit) - log_k 8.960 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.96E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 + 1.000H+ + 1.000Edta-4 = Mg(HEdta)- - log_k 15.400 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.54E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 + 1.000H+ + 1.000Malonate-2 = Mg(HMalonate)+ - log_k 7.050 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7.05E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 - 1.000H+ + 1.000H2(PO4)- = Mg(HPO4) - log_k -4.300 #76SMI/MAR - delta_h 16.152 #kJ/mol #76SMI/MAR - # Enthalpy of formation: -1753.448 #kJ/mol - -analytic -1.4703E+0 0E+0 -8.43676E+2 0E+0 0E+0 - -1.000Mg+2 + 1.000H+ + 1.000Succinat-2 = Mg(HSuccinat)+ - log_k 6.720 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.72E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 + 1.000IO3- = Mg(IO3)+ - log_k 0.700 #estimation NEA87 08/2/95 ; - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 + 1.000Malonate-2 = Mg(Malonate) - log_k 2.860 #76KLA/OST - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.86E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 + 1.000NH3 = Mg(NH3)+2 - log_k 0.100 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: -548.148 #kJ/mol - -analytic 1E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 + 3.000NH3 = Mg(NH3)3+2 - log_k -0.300 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: -710.444 #kJ/mol - -analytic -3E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 + 4.000NH3 = Mg(NH3)4+2 - log_k -1.000 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: -791.592 #kJ/mol - -analytic -1E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 + 1.000Nta-3 = Mg(Nta)- - log_k 6.790 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 - 1.000H+ + 1.000H2O = Mg(OH)+ - log_k -11.680 #97SHO/SAS2 - delta_h 62.835 #kJ/mol - # Enthalpy of formation: -689.995 #kJ/mol - -analytic -6.71797E-1 0E+0 -3.2821E+3 0E+0 0E+0 - -1.000Mg+2 + 1.000Ox-2 = Mg(Ox) - log_k 3.560 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.56E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 + 2.000Ox-2 = Mg(Ox)2-2 - log_k 5.170 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.17E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 - 2.000H+ + 1.000H2(PO4)- = Mg(PO4)- - log_k -14.710 #81TUR/WHI - delta_h 31.170 #kJ/mol #96BOU1 - # Enthalpy of formation: -1738.43 #kJ/mol - -analytic -9.24926E+0 0E+0 -1.62812E+3 0E+0 0E+0 - -1.000Mg+2 + 1.000Pyrophos-4 = Mg(Pyrophos)-2 - log_k 7.200 #76SMI/MAR - delta_h 12.542 #kJ/mol - # Enthalpy of formation: -2741.352 #kJ/mol - -analytic 9.39726E+0 0E+0 -6.55113E+2 0E+0 0E+0 - -1.000Mg+2 + 1.000S2O3-2 = Mg(S2O3) - log_k 1.820 #76SMI/MAR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.82E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 + 1.000SO4-2 = Mg(SO4) - log_k 2.230 #76SMI/MAR - delta_h 5.858 #kJ/mol #76SMI/MAR - # Enthalpy of formation: -1370.482 #kJ/mol - -analytic 3.25628E+0 0E+0 -3.05984E+2 0E+0 0E+0 - -1.000Mg+2 + 1.000SeO4-2 = Mg(SeO4) - log_k 2.200 #05OLI/NOL - delta_h -6.614 #kJ/mol - # Enthalpy of formation: -1077.114 #kJ/mol - -analytic 1.04128E+0 0E+0 3.45473E+2 0E+0 0E+0 - -1.000Mg+2 + 1.000Succinat-2 = Mg(Succinat) - log_k 2.270 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.27E+0 0E+0 0E+0 0E+0 0E+0 - -4.000Mg+2 - 4.000H+ + 4.000H2O = Mg4(OH)4+4 - log_k -39.750 #76BAE/MES - delta_h 229.186 #kJ/mol - # Enthalpy of formation: -2782.134 #kJ/mol - -analytic 4.01605E-1 0E+0 -1.19712E+4 0E+0 0E+0 - -1.000Mg+2 + 1.000B(OH)4- = MgB(OH)4+ - log_k 1.600 #97CRO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.6E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 + 1.000Br- = MgBr+ - log_k -0.140 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.4E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 + 1.000Cl- = MgCl+ - log_k 0.350 #96BOU1 - delta_h -1.729 #kJ/mol - # Enthalpy of formation: -635.809 #kJ/mol - -analytic 4.70926E-2 0E+0 9.03118E+1 0E+0 0E+0 - -1.000Mg+2 + 1.000F- = MgF+ - log_k 1.800 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel - delta_h 13.389 #kJ/mol - # Enthalpy of formation: -788.961 #kJ/mol - -analytic 4.14565E+0 0E+0 -6.99355E+2 0E+0 0E+0 - -1.000Mg+2 + 1.000I- = MgI+ - log_k 0.180 #estimation NEA87 08/2/95 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.8E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Mg+2 + 2.000I- = MgI2 - log_k 0.030 #estimation NEA87 08/2/95 ; - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3E-2 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 1.000CO3-2 = Mn(CO3) - log_k 6.500 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 1.000H+ + 1.000CO3-2 = Mn(HCO3)+ - log_k 11.610 #95CHI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.161E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 - 1.000H+ + 1.000H2(PO4)- = Mn(HPO4) - log_k -3.260 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.26E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 - 2.000H+ + 2.000H2(PO4)- = Mn(HPO4)2-2 - log_k -9.120 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -9.12E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 1.000IO3- = Mn(IO3)+ - log_k 0.840 #estimation NEA87 08/2/95 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.4E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 2.000IO3- = Mn(IO3)2 - log_k 0.130 #estimation NEA87 08/2/95 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.3E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 1.000NH3 = Mn(NH3)+2 - log_k 0.700 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 2.000NH3 = Mn(NH3)2+2 - log_k 1.200 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.2E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 1.000NO3- = Mn(NO3)+ - log_k 0.160 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.6E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 2.000NO3- = Mn(NO3)2 - log_k 0.500 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 - 1.000H+ + 1.000H2O = Mn(OH)+ - log_k -10.590 #95CHI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.059E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 - 2.000H+ + 2.000H2O = Mn(OH)2 - log_k -22.200 #95CHI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.22E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 - 3.000H+ + 3.000H2O = Mn(OH)3- - log_k -34.800 #95CHI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.48E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 - 4.000H+ + 4.000H2O = Mn(OH)4-2 - log_k -48.300 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/91PEA/BER 11891 EN ; Nagra TR 91-18 (mai 1992, Hatches 3.0) (provient de la base 0391 MINEQL- PSY) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.83E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 1.000Pyrophos-4 = Mn(Pyrophos)-2 - log_k 6.000 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 1.000S2O3-2 = Mn(S2O3) - log_k 1.900 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.9E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 1.000SO4-2 = Mn(SO4) - log_k 2.250 #95CHI - delta_h 14.100 #kJ/mol - # Enthalpy of formation: -1115.99 #kJ/mol - -analytic 4.72021E+0 0E+0 -7.36493E+2 0E+0 0E+0 - -1.000Mn+2 + 1.000Scn- = Mn(Scn)+ - log_k 1.400 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.4E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 1.000SeO4-2 = Mn(SeO4) - log_k 2.430 #05OLI/NOL - delta_h -1.282 #kJ/mol - # Enthalpy of formation: -825.582 #kJ/mol - -analytic 2.2054E+0 0E+0 6.69634E+1 0E+0 0E+0 - -1.000Mn+2 - 0.500H2O + 1.000H+ + 0.250O2 = Mn+3 - log_k -4.015 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.015E+0 0E+0 0E+0 0E+0 0E+0 - -2.000Mn+2 - 1.000H+ + 1.000H2O = Mn2(OH)+3 - log_k -10.100 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.01E+1 0E+0 0E+0 0E+0 0E+0 - -2.000Mn+2 - 3.000H+ + 3.000H2O = Mn2(OH)3+ - log_k -24.900 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.49E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 1.000Br- = MnBr+ - log_k 0.130 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.3E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 1.000Cl- = MnCl+ - log_k 0.300 - delta_h 18.466 #kJ/mol - # Enthalpy of formation: -369.364 #kJ/mol - -analytic 3.5351E+0 0E+0 -9.64545E+2 0E+0 0E+0 - -1.000Mn+2 + 2.000Cl- = MnCl2 - log_k 0.250 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.5E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 3.000Cl- = MnCl3- - log_k -0.310 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.1E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 1.000F- = MnF+ - log_k 0.850 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.5E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 2.000F- = MnF2 - log_k 9.040 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.04E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 3.000F- = MnF3- - log_k 11.640 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.164E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 4.000F- = MnF4-2 - log_k 13.400 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.34E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 5.000F- = MnF5-3 - log_k 14.700 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.47E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 6.000F- = MnF6-4 - log_k 15.500 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.55E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 + 1.000I- = MnI+ - log_k 0.230 #estimation NEA87 08/2/95 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.3E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Mn+2 - 3.000H+ + 1.500H2O + 1.250O2 = MnO4- - log_k -20.305 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 - delta_h 123.253 #kJ/mol - # Enthalpy of formation: -541.41 #kJ/mol - -analytic 1.28788E+0 0E+0 -6.43792E+3 0E+0 0E+0 - -1.000Mn+2 - 4.000H+ + 2.000H2O + 1.000O2 = MnO4-2 - log_k -32.420 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 - delta_h 151.840 #kJ/mol - # Enthalpy of formation: -652.704 #kJ/mol - -analytic -5.81881E+0 0E+0 -7.93114E+3 0E+0 0E+0 - -1.000Mn+2 - 5.000H+ + 2.500H2O + 0.750O2 = MnO4-3 - log_k -48.515 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.8515E+1 0E+0 0E+0 0E+0 0E+0 - -5.000H+ + 1.000MoO4-2 - 2.500H2O - 0.750O2 = Mo+3 - log_k -42.725 #68SAS/SIL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.2725E+1 0E+0 0E+0 0E+0 0E+0 - -34.000H+ + 19.000MoO4-2 - 17.000H2O = Mo19O59-4 - log_k 196.300 #68SAS/SIL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.963E+2 0E+0 0E+0 0E+0 0E+0 - -5.000H+ + 2.000MoO4-2 - 2.000H2O = Mo2O5(OH)+ - log_k 19.000 #68SAS/SIL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.9E+1 0E+0 0E+0 0E+0 0E+0 - -11.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O21(OH)3-3 - log_k 66.480 #68SAS/SIL, 64AVE/ANA - delta_h -222.589 #kJ/mol #68ARN/SZI in 76BAE/MES - # Enthalpy of formation: -6058.269 #kJ/mol - -analytic 2.74841E+1 0E+0 1.16266E+4 0E+0 0E+0 - -10.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O22(OH)2-4 - log_k 62.710 #68SAS/SIL, 64AVE/ANA - delta_h -220.079 #kJ/mol #68ARN/SZI in 76BAE/MES - # Enthalpy of formation: -6055.759 #kJ/mol - -analytic 2.41539E+1 0E+0 1.14955E+4 0E+0 0E+0 - -9.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O23(OH)-5 - log_k 57.210 #68SAS/SIL, 64AVE/ANA - delta_h -223.426 #kJ/mol #68ARN/SZI in 76BAE/MES - # Enthalpy of formation: -6059.106 #kJ/mol - -analytic 1.80675E+1 0E+0 1.16703E+4 0E+0 0E+0 - -8.000H+ + 7.000MoO4-2 - 4.000H2O = Mo7O24-6 - log_k 50.350 #68SAS/SIL, 64AVE/ANA - delta_h -234.304 #kJ/mol #68ARN/SZI in 76BAE/MES - # Enthalpy of formation: -6069.984 #kJ/mol - -analytic 9.30176E+0 0E+0 1.22385E+4 0E+0 0E+0 - -1.000H+ + 1.000NH3 = NH4+ - log_k 9.230 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: -133.26 #kJ/mol #92GRE/FUG - -analytic 9.23E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Na+ + 1.000CO3-2 = Na(CO3)- - log_k 1.270 #90NOR/PLU - delta_h 37.279 #kJ/mol #90NOR/PLU - # Enthalpy of formation: -878.291 #kJ/mol - -analytic 7.80099E+0 0E+0 -1.94721E+3 0E+0 0E+0 - -1.000Na+ + 1.000Edta-4 = Na(Edta)-3 - log_k 2.800 #05HUM/AND - delta_h -4.000 #kJ/mol - # Enthalpy of formation: -1949.14 #kJ/mol - -analytic 2.09923E+0 0E+0 2.08934E+2 0E+0 0E+0 - -1.000Na+ + 1.000H+ + 1.000CO3-2 = Na(HCO3) - log_k 10.080 #90NOR/PLU - delta_h -26.127 #kJ/mol - # Enthalpy of formation: -941.697 #kJ/mol - -analytic 5.50275E+0 0E+0 1.36471E+3 0E+0 0E+0 - -1.000Na+ + 1.000H+ + 1.000Nta-3 = Na(HNta)- - log_k 10.320 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.032E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Na+ - 1.000H+ + 1.000H2(PO4)- = Na(HPO4)- - log_k -6.340 #97MAR/SMI - delta_h 34.936 #kJ/mol #97MAR/SMI - # Enthalpy of formation: -1508.004 #kJ/mol - -analytic -2.19485E-1 0E+0 -1.82483E+3 0E+0 0E+0 - -1.000Na+ + 1.000IO3- = Na(IO3) - log_k 0.060 #estimation NEA87 08/2/95 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6E-2 0E+0 0E+0 0E+0 0E+0 - -1.000Na+ + 1.000Nta-3 = Na(Nta)-2 - log_k 1.880 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.88E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Na+ + 1.000S2O3-2 = Na(S2O3)- - log_k 0.610 - delta_h 4.656 #kJ/mol - # Enthalpy of formation: -887.97 #kJ/mol #82WAG/EVA - -analytic 1.42569E+0 0E+0 -2.43199E+2 0E+0 0E+0 - -2.000Na+ + 1.000Pyrophos-4 = Na2(Pyrophos)-2 - log_k 2.290 #76SMI/MAR - delta_h 5.858 #kJ/mol #76SMI/MAR - # Enthalpy of formation: -2761.716 #kJ/mol - -analytic 3.31628E+0 0E+0 -3.05984E+2 0E+0 0E+0 - -1.000Na+ + 1.000Al+3 - 4.000H+ + 4.000H2O = NaAl(OH)4 - log_k -23.630 - delta_h 190.348 #kJ/mol - # Enthalpy of formation: -1731.712 #kJ/mol #95POK/HEL - -analytic 9.71749E+0 0E+0 -9.94255E+3 0E+0 0E+0 - -1.000Na+ + 1.000B(OH)4- = NaB(OH)4 - log_k -0.100 - delta_h 1.226 #kJ/mol - # Enthalpy of formation: -1584.23 #kJ/mol - -analytic 1.14786E-1 0E+0 -6.40383E+1 0E+0 0E+0 - -1.000Na+ + 1.000F- = NaF - log_k -0.450 #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel - delta_h -12.552 #kJ/mol - # Enthalpy of formation: -588.242 #kJ/mol - -analytic -2.64901E+0 0E+0 6.55636E+2 0E+0 0E+0 - -1.000Na+ + 1.000H2(PO4)- = NaH2PO4 - log_k 0.410 #97MAR/SMI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.1E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Na+ + 1.000I- = NaI - log_k -1.520 #estimation NEA87 08/2/95 - delta_h 7.252 #kJ/mol - # Enthalpy of formation: -289.868 #kJ/mol - -analytic -2.49506E-1 0E+0 -3.78798E+2 0E+0 0E+0 - -1.000Na+ - 2.000H+ + 1.000H2(PO4)- = NaPO4-2 - log_k -18.070 #97MAR/SMI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.807E+1 0E+0 0E+0 0E+0 0E+0 - -3.000H+ + 1.000Nb(OH)6- - 3.000H2O = Nb(OH)3+2 - log_k 7.500 #97PEI/NGU - delta_h -10.230 #kJ/mol #97PEI/NGU - # Enthalpy of formation: -1078.405 #kJ/mol - -analytic 5.70778E+0 0E+0 5.34349E+2 0E+0 0E+0 - -2.000H+ + 1.000Nb(OH)6- - 2.000H2O = Nb(OH)4+ - log_k 6.640 #97PEI/NGU - delta_h -35.350 #kJ/mol #97PEI/NGU - # Enthalpy of formation: -1389.355 #kJ/mol - -analytic 4.46955E-1 0E+0 1.84646E+3 0E+0 0E+0 - -1.000H+ + 1.000Nb(OH)6- - 1.000H2O = Nb(OH)5 - log_k 5.080 #97PEI/NGU - delta_h -13.390 #kJ/mol #97PEI/NGU - # Enthalpy of formation: -1653.225 #kJ/mol - -analytic 2.73418E+0 0E+0 6.99407E+2 0E+0 0E+0 - -- 1.000H+ + 1.000Nb(OH)6- + 1.000H2O = Nb(OH)7-2 - log_k -8.880 #97PEI/NGU - delta_h 10.170 #kJ/mol #97PEI/NGU - # Enthalpy of formation: -2201.325 #kJ/mol - -analytic -7.0983E+0 0E+0 -5.31215E+2 0E+0 0E+0 - -5.000H+ + 1.000Nb(OH)6- + 1.000Cit-3 - 4.000H2O = NbO2(H3Cit)+ - log_k 25.640 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.564E+1 0E+0 0E+0 0E+0 0E+0 - -3.000H+ + 1.000Nb(OH)6- + 1.000Ox-2 - 4.000H2O = NbO2(HOx) - log_k 13.700 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.37E+1 0E+0 0E+0 0E+0 0E+0 - -4.000H+ + 1.000Nb(OH)6- + 2.000Ox-2 - 4.000H2O = NbO2(HOx)2- - log_k 20.960 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.096E+1 0E+0 0E+0 0E+0 0E+0 - -2.000H+ + 1.000Nb(OH)6- + 1.000Ox-2 - 4.000H2O = NbO2(Ox)- - log_k 10.940 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.094E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000Acetate- = Ni(Acetate)+ - log_k 1.340 #11RIC/GRI - delta_h -28.257 #kJ/mol - # Enthalpy of formation: -569.279 #kJ/mol - -analytic -3.61041E+0 0E+0 1.47596E+3 0E+0 0E+0 - -1.000Ni+2 + 1.000CO3-2 = Ni(CO3) - log_k 4.200 #03BAE/BRA in 05GAM/BUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.2E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 2.000CO3-2 = Ni(CO3)2-2 - log_k 6.200 #03BAE/BRA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.2E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000Cit-3 = Ni(Cit)- - log_k 6.760 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.76E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 2.000Cit-3 = Ni(Cit)2-4 - log_k 8.500 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.5E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 4.000Cn- = Ni(Cn)4-2 - log_k 30.200 - delta_h -180.700 #kJ/mol #05GAM/BUG - # Enthalpy of formation: 353.688 #kJ/mol - -analytic -1.45723E+0 0E+0 9.4386E+3 0E+0 0E+0 - -1.000Ni+2 + 5.000Cn- = Ni(Cn)5-3 - log_k 28.500 - delta_h -191.100 #kJ/mol #05GAM/BUG - # Enthalpy of formation: 490.638 #kJ/mol - -analytic -4.97923E+0 0E+0 9.98183E+3 0E+0 0E+0 - -1.000Ni+2 + 1.000Edta-4 = Ni(Edta)-2 - log_k 20.540 #05HUM/AND - delta_h -26.100 #kJ/mol - # Enthalpy of formation: -1785.912 #kJ/mol - -analytic 1.59675E+1 0E+0 1.3633E+3 0E+0 0E+0 - -1.000Ni+2 + 2.000H+ + 1.000Cit-3 = Ni(H2Cit)+ - log_k 13.190 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.319E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000H+ + 1.000CO3-2 = Ni(HCO3)+ - log_k 11.730 #03BAE/BRA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.173E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000H+ + 1.000Cit-3 = Ni(HCit) - log_k 10.520 #05HUM/BER - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.052E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000H+ + 1.000Edta-4 = Ni(HEdta)- - log_k 24.200 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.42E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000HIsa- = Ni(HIsa)+ - log_k 2.800 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.8E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 - 1.000H+ + 1.000H2(PO4)- = Ni(HPO4) - log_k -4.160 #05GAM/BUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.16E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 2.000HS- = Ni(HS)2 - log_k 11.100 #02HUM/BER - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.11E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000Malonate-2 = Ni(Malonate) - log_k 4.390 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.39E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 2.000Malonate-2 = Ni(Malonate)2-2 - log_k 8.150 #98KHA/RAD - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.15E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000NH3 = Ni(NH3)+2 - log_k 2.610 #70LET - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.61E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 2.000NH3 = Ni(NH3)2+2 - log_k 4.760 #70LET - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.76E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 3.000NH3 = Ni(NH3)3+2 - log_k 6.790 #70LET - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.79E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 4.000NH3 = Ni(NH3)4+2 - log_k 8.340 #70LET - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.34E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000NO3- = Ni(NO3)+ - log_k 0.500 #05GAM/BUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 2.000NO3- = Ni(NO3)2 - log_k -0.600 #76SMI/MAR in 89BAE/McK - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000Nta-3 = Ni(Nta)- - log_k 12.750 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.275E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 2.000Nta-3 = Ni(Nta)2-4 - log_k 16.950 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.695E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Ni(OH)(Nta)-2 - log_k 1.470 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.47E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 - 1.000H+ + 1.000H2O = Ni(OH)+ - log_k -9.540 #05GAM/BUG - delta_h 53.800 #kJ/mol #05GAM/BUG - # Enthalpy of formation: -287.042 #kJ/mol - -analytic -1.14658E-1 0E+0 -2.81017E+3 0E+0 0E+0 - -1.000Ni+2 - 2.000H+ + 2.000H2O = Ni(OH)2 - log_k -18.000 #49GAY/GAR reevaluated in 05GAM/BUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.8E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 - 3.000H+ + 1.000H2(PO4)- + 2.000H2O = Ni(OH)2(HPO4)-2 - log_k -23.240 #95LEM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.324E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000HIsa- + 3.000H2O - 3.000H+ = Ni(OH)3(HIsa)-2 - log_k -26.500 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.65E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 - 3.000H+ + 3.000H2O = Ni(OH)3- - log_k -29.380 #49GAY/GAR reevaluated in 05GAM/BUG - delta_h 121.200 #kJ/mol #05GAM/BUG - # Enthalpy of formation: -791.302 #kJ/mol - -analytic -8.1467E+0 0E+0 -6.33071E+3 0E+0 0E+0 - -1.000Ni+2 + 1.000Ox-2 = Ni(Ox) - log_k 5.190 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: -885.672 #kJ/mol - -analytic 5.19E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 2.000Ox-2 = Ni(Ox)2-2 - log_k 7.640 #05HUM/AND - delta_h -7.800 #kJ/mol - # Enthalpy of formation: -1724.132 #kJ/mol - -analytic 6.2735E+0 0E+0 4.07422E+2 0E+0 0E+0 - -1.000Ni+2 + 1.000Phthalat-2 = Ni(Phthalat) - log_k 3.000 #11GRI/COL3 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000Pyrophos-4 = Ni(Pyrophos)-2 - log_k 8.730 #05GAM/BUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.73E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000S2O3-2 = Ni(S2O3) - log_k 2.060 #51DEU/HEI in 64SIL/MAR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.06E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000SO4-2 = Ni(SO4) - log_k 2.350 #05GAM/BUG - delta_h 5.660 #kJ/mol #05GAM/BUG - # Enthalpy of formation: -958.692 #kJ/mol - -analytic 3.34159E+0 0E+0 -2.95642E+2 0E+0 0E+0 - -1.000Ni+2 + 2.000SO4-2 = Ni(SO4)2-2 - log_k 3.010 #89BAE/McK - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.01E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000Scn- = Ni(Scn)+ - log_k 1.810 - delta_h -11.800 #kJ/mol #05GAM/BUG - # Enthalpy of formation: 9.588 #kJ/mol - -analytic -2.57268E-1 0E+0 6.16356E+2 0E+0 0E+0 - -1.000Ni+2 + 2.000Scn- = Ni(Scn)2 - log_k 2.690 - delta_h -21.000 #kJ/mol #05GAM/BUG - # Enthalpy of formation: 76.788 #kJ/mol - -analytic -9.89037E-1 0E+0 1.0969E+3 0E+0 0E+0 - -1.000Ni+2 + 3.000Scn- = Ni(Scn)3- - log_k 3.020 - delta_h -29.000 #kJ/mol #05GAM/BUG - # Enthalpy of formation: 145.188 #kJ/mol - -analytic -2.06057E+0 0E+0 1.51477E+3 0E+0 0E+0 - -1.000Ni+2 + 1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 = Ni(SeCn)+ - log_k 57.790 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.779E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 2.000H+ + 2.000Cn- + 2.000HSe- - 2.000H2O + 1.000O2 = Ni(SeCn)2 - log_k 114.270 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.1427E+2 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000SeO4-2 = Ni(SeO4) - log_k 2.670 #05OLI/NOL - delta_h -0.675 #kJ/mol - # Enthalpy of formation: -659.187 #kJ/mol - -analytic 2.55175E+0 0E+0 3.52577E+1 0E+0 0E+0 - -2.000Ni+2 - 1.000H+ + 1.000H2O = Ni2(OH)+3 - log_k -10.600 #05GAM/BUG - delta_h 45.900 #kJ/mol #05GAM/BUG - # Enthalpy of formation: -349.954 #kJ/mol - -analytic -2.55868E+0 0E+0 -2.39752E+3 0E+0 0E+0 - -4.000Ni+2 - 4.000H+ + 4.000H2O = Ni4(OH)4+4 - log_k -27.520 #05GAM/BUG - delta_h 190.000 #kJ/mol #05GAM/BUG - # Enthalpy of formation: -1173.368 #kJ/mol - -analytic 5.76652E+0 0E+0 -9.92438E+3 0E+0 0E+0 - -1.000Ni+2 + 1.000Cl- = NiCl+ - log_k 0.080 #05GAM/BUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8E-2 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000F- = NiF+ - log_k 1.430 #05GAM/BUG - delta_h 9.500 #kJ/mol #05GAM/BUG - # Enthalpy of formation: -380.862 #kJ/mol - -analytic 3.09433E+0 0E+0 -4.96219E+2 0E+0 0E+0 - -1.000Ni+2 + 1.000H+ + 1.000AsO4-3 = NiHAsO4 - log_k 14.500 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.45E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000H+ + 1.000Pyrophos-4 = NiHPyrophos- - log_k 14.540 #05GAM/BUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.454E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Ni+2 + 1.000HS- = NiHS+ - log_k 5.500 #02HUM/BER - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.5E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 + 1.000Acetate- = Np(Acetate)+3 - log_k 5.830 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.83E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 + 2.000Acetate- = Np(Acetate)2+2 - log_k 10.000 #11RIC/GRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 - 3.000H+ + 1.000CO3-2 + 3.000H2O = Np(CO3)(OH)3- - log_k 3.820 #93ERI/NDA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.82E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Np+3 + 1.000CO3-2 = Np(CO3)+ - log_k 7.670 #Estimated by correlation with An(III) in function of ionic radii - delta_h 156.370 #kJ/mol - # Enthalpy of formation: -1046.044 #kJ/mol - -analytic 3.50648E+1 0E+0 -8.16776E+3 0E+0 0E+0 - -1.000Np+3 + 2.000CO3-2 = Np(CO3)2- - log_k 12.600 #Estimated by correlation with An(III) in function of ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.26E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Np+3 + 3.000CO3-2 = Np(CO3)3-3 - log_k 15.660 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.566E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 + 4.000CO3-2 = Np(CO3)4-4 - log_k 36.680 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.668E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 + 5.000CO3-2 = Np(CO3)5-6 - log_k 35.610 #01LEM/FUG - delta_h -1.612 #kJ/mol - # Enthalpy of formation: -3933.784 #kJ/mol - -analytic 3.53276E+1 0E+0 8.42005E+1 0E+0 0E+0 - -1.000Np+4 + 1.000Edta-4 = Np(Edta) - log_k 31.200 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.12E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Np+3 + 1.000Edta-4 = Np(Edta)- - log_k 19.900 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.99E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Np+3 - 2.000H+ + 2.000H2(PO4)- = Np(HPO4)2- - log_k -5.380 #Estimated by correlation with An(III) in function of ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.38E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 + 1.000NO3- = Np(NO3)+3 - log_k 1.900 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.9E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Np+3 + 1.000Nta-3 = Np(Nta) - log_k 13.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.3E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 + 1.000Nta-3 = Np(Nta)+ - log_k 20.700 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.07E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 + 2.000Nta-3 = Np(Nta)2-2 - log_k 36.300 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.63E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Np+3 - 1.000H+ + 1.000H2O = Np(OH)+2 - log_k -6.800 #01LEM/FUG - delta_h 77.089 #kJ/mol - # Enthalpy of formation: -735.925 #kJ/mol - -analytic 6.70539E+0 0E+0 -4.02663E+3 0E+0 0E+0 - -1.000Np+4 - 1.000H+ + 1.000H2O = Np(OH)+3 - log_k 0.550 #03GUI/FAN - delta_h 38.192 #kJ/mol - # Enthalpy of formation: -803.66 #kJ/mol - -analytic 7.24094E+0 0E+0 -1.9949E+3 0E+0 0E+0 - -1.000Np+4 - 2.000H+ + 2.000CO3-2 + 2.000H2O = Np(OH)2(CO3)2-2 - log_k 15.170 #99RAI/HES2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.517E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Np+3 - 2.000H+ + 2.000H2O = Np(OH)2+ - log_k -17.000 #80ALL/KIP - delta_h 155.529 #kJ/mol - # Enthalpy of formation: -943.315 #kJ/mol - -analytic 1.02475E+1 0E+0 -8.12383E+3 0E+0 0E+0 - -1.000Np+4 - 2.000H+ + 2.000H2O = Np(OH)2+2 - log_k 0.350 #03GUI/FAN - delta_h 54.530 #kJ/mol - # Enthalpy of formation: -1073.152 #kJ/mol - -analytic 9.90323E+0 0E+0 -2.8483E+3 0E+0 0E+0 - -1.000Np+3 - 3.000H+ + 3.000H2O = Np(OH)3 - log_k -27.000 #80ALL/KIP - delta_h 235.824 #kJ/mol - # Enthalpy of formation: -1148.85 #kJ/mol - -analytic 1.43145E+1 0E+0 -1.23179E+4 0E+0 0E+0 - -1.000Np+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = Np(OH)3(HGlu) - log_k 3.270 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.27E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = Np(OH)3(HIsa) - log_k 3.270 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.27E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = Np(OH)3(HIsa)2- - log_k 5.380 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.38E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 - 3.000H+ + 3.000H2O = Np(OH)3+ - log_k -2.800 #01NEC/KIM, 99NEC - delta_h 74.932 #kJ/mol - # Enthalpy of formation: -1338.58 #kJ/mol - -analytic 1.03275E+1 0E+0 -3.91397E+3 0E+0 0E+0 - -1.000Np+4 - 4.000H+ + 4.000H2O = Np(OH)4 - log_k -8.300 #03GUI/FAN - delta_h 101.442 #kJ/mol - # Enthalpy of formation: -1597.9 #kJ/mol - -analytic 9.47185E+0 0E+0 -5.29868E+3 0E+0 0E+0 - -1.000Np+4 - 4.000H+ + 1.000CO3-2 + 4.000H2O = Np(OH)4(CO3)-2 - log_k -6.830 #93ERI/NDA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.83E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = Np(OH)4(HGlu)- - log_k -3.700 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.7E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = Np(OH)4(HIsa)- - log_k -4.060 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.06E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = Np(OH)4(HIsa)2-2 - log_k -2.200 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.2E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 + 1.000Ox-2 = Np(Ox)+2 - log_k 11.160 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.116E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 + 2.000Ox-2 = Np(Ox)2 - log_k 19.940 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.994E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 + 3.000Ox-2 = Np(Ox)3-2 - log_k 25.190 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.519E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Np+3 - 4.000H+ + 2.000H2(PO4)- = Np(PO4)2-3 - log_k -19.570 #Estimated by correlation with An(III) in function of ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.957E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Np+3 + 1.000SO4-2 = Np(SO4)+ - log_k 3.860 #Estimated by correlation with An(III) in function of ionic radii - delta_h 17.889 #kJ/mol - # Enthalpy of formation: -1418.638 #kJ/mol - -analytic 6.99401E+0 0E+0 -9.34406E+2 0E+0 0E+0 - -1.000Np+4 + 1.000SO4-2 = Np(SO4)+2 - log_k 6.850 #01LEM/FUG - delta_h 29.840 #kJ/mol #01LEM/FUG - # Enthalpy of formation: -1435.522 #kJ/mol #01LEM/FUG - -analytic 1.20777E+1 0E+0 -1.55865E+3 0E+0 0E+0 - -1.000Np+4 + 2.000SO4-2 = Np(SO4)2 - log_k 11.050 #01LEM/FUG - delta_h 55.380 #kJ/mol #01LEM/FUG - # Enthalpy of formation: -2319.322 #kJ/mol - -analytic 2.07521E+1 0E+0 -2.89269E+3 0E+0 0E+0 - -1.000Np+3 + 2.000SO4-2 = Np(SO4)2- - log_k 5.560 #Estimated by correlation with An(III) in function of ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.56E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 + 1.000Br- = NpBr+3 - log_k 1.550 #Estimated by correlation with An(IV) in function of ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.55E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 + 1.000Cl- = NpCl+3 - log_k 1.500 #01LEM/FUG - delta_h 24.173 #kJ/mol - # Enthalpy of formation: -698.929 #kJ/mol - -analytic 5.73492E+0 0E+0 -1.26264E+3 0E+0 0E+0 - -1.000Np+4 + 1.000F- = NpF+3 - log_k 8.960 #01LEM/FUG - delta_h 1.500 #kJ/mol #01LEM/FUG - # Enthalpy of formation: -889.872 #kJ/mol - -analytic 9.22279E+0 0E+0 -7.83503E+1 0E+0 0E+0 - -1.000Np+4 + 2.000F- = NpF2+2 - log_k 15.700 #01LEM/FUG - delta_h 15.930 #kJ/mol - # Enthalpy of formation: -1210.792 #kJ/mol - -analytic 1.84908E+1 0E+0 -8.32081E+2 0E+0 0E+0 - -1.000Np+4 + 3.000F- = NpF3+ - log_k 20.050 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.005E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 + 4.000F- = NpF4 - log_k 25.950 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.595E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Np+3 - 1.000H+ + 1.000H2(PO4)- = NpHPO4+ - log_k -1.780 #Estimated by correlation with An(III) in function of ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.78E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Np+4 + 1.000I- = NpI+3 - log_k 1.500 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+ + 1.000Acetate- = NpO2(Acetate) - log_k 1.320 #11RIC/GRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.32E+0 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+ + 2.000Acetate- = NpO2(Acetate)2- - log_k 3.420 #09TAK/TAK - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.42E+0 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+ + 3.000Acetate- = NpO2(Acetate)3-2 - log_k 3.570 #09TAK/TAK - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.57E+0 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+2 + 1.000CO3-2 = NpO2(CO3) - log_k 9.320 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.32E+0 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+2 - 2.000H+ + 1.000CO3-2 + 2.000H2O = NpO2(CO3)(OH)2-2 - log_k -7.690 #99CHO/BRO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -7.69E+0 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+ + 1.000CO3-2 = NpO2(CO3)- - log_k 4.960 #01LEM/FUG - delta_h 59.904 #kJ/mol - # Enthalpy of formation: -1593.507 #kJ/mol - -analytic 1.54547E+1 0E+0 -3.129E+3 0E+0 0E+0 - -1.000NpO2+2 + 2.000CO3-2 = NpO2(CO3)2-2 - log_k 16.520 #01LEM/FUG - delta_h 13.776 #kJ/mol - # Enthalpy of formation: -2197.417 #kJ/mol - -analytic 1.89334E+1 0E+0 -7.1957E+2 0E+0 0E+0 - -1.000NpO2+ + 2.000CO3-2 = NpO2(CO3)2-3 - log_k 6.530 #01LEM/FUG - delta_h 39.027 #kJ/mol - # Enthalpy of formation: -2289.614 #kJ/mol - -analytic 1.33672E+1 0E+0 -2.03852E+3 0E+0 0E+0 - -1.000NpO2+ - 1.000H+ + 2.000CO3-2 + 1.000H2O = NpO2(CO3)2OH-4 - log_k -5.310 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.31E+0 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+2 + 3.000CO3-2 = NpO2(CO3)3-4 - log_k 19.370 - delta_h -41.900 #kJ/mol - # Enthalpy of formation: -2928.323 #kJ/mol #01LEM/FUG - -analytic 1.20294E+1 0E+0 2.18859E+3 0E+0 0E+0 - -1.000NpO2+ + 3.000CO3-2 = NpO2(CO3)3-5 - log_k 5.500 - delta_h -13.249 #kJ/mol - # Enthalpy of formation: -3017.12 #kJ/mol #01LEM/FUG - -analytic 3.17888E+0 0E+0 6.92042E+2 0E+0 0E+0 - -1.000NpO2+ + 1.000Cit-3 = NpO2(Cit)-2 - log_k 3.680 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.68E+0 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+ + 1.000Edta-4 = NpO2(Edta)-3 - log_k 9.230 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.23E+0 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+ + 2.000H+ + 1.000Edta-4 = NpO2(H2Edta)- - log_k 22.510 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.251E+1 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+ + 1.000H+ + 1.000Edta-4 = NpO2(HEdta)-2 - log_k 17.060 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.706E+1 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+ + 1.000H+ + 1.000Nta-3 = NpO2(HNta)- - log_k 11.700 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.17E+1 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+2 - 1.000H+ + 1.000H2(PO4)- = NpO2(HPO4) - log_k -1.010 #01LEM/FUG - delta_h 92.209 #kJ/mol - # Enthalpy of formation: -2071.124 #kJ/mol - -analytic 1.51443E+1 0E+0 -4.8164E+3 0E+0 0E+0 - -1.000NpO2+2 - 2.000H+ + 2.000H2(PO4)- = NpO2(HPO4)2-2 - log_k -4.920 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.92E+0 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+2 + 1.000NO3- = NpO2(NO3)+ - log_k 0.100 #12GRI/GAR2 in analogy to UO2(NO3)+ - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1E-1 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+2 + 1.000Nta-3 = NpO2(Nta)- - log_k 11.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.1E+1 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+ + 1.000Nta-3 = NpO2(Nta)-2 - log_k 7.460 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7.46E+0 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+ - 1.000H+ + 1.000H2O = NpO2(OH) - log_k -11.300 #01LEM/FUG - delta_h 64.785 #kJ/mol - # Enthalpy of formation: -1199.226 #kJ/mol - -analytic 4.98281E-2 0E+0 -3.38395E+3 0E+0 0E+0 - -1.000NpO2+ - 1.000H+ + 1.000Nta-3 + 1.000H2O = NpO2(OH)(Nta)-3 - log_k -4.700 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.7E+0 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+2 - 1.000H+ + 1.000H2O = NpO2(OH)+ - log_k -5.100 #01LEM/FUG - delta_h 42.957 #kJ/mol - # Enthalpy of formation: -1103.606 #kJ/mol - -analytic 2.42573E+0 0E+0 -2.2438E+3 0E+0 0E+0 - -1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 - log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+ - 2.000H+ + 2.000H2O = NpO2(OH)2- - log_k -23.600 #01LEM/FUG - delta_h 118.610 #kJ/mol - # Enthalpy of formation: -1431.23 #kJ/mol - -analytic -2.82045E+0 0E+0 -6.19542E+3 0E+0 0E+0 - -1.000NpO2+ + 1.000Ox-2 = NpO2(Ox)- - log_k 3.900 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+ + 2.000Ox-2 = NpO2(Ox)2-3 - log_k 5.800 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.8E+0 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+2 + 1.000SO4-2 = NpO2(SO4) - log_k 3.280 #01LEM/FUG - delta_h 16.700 #kJ/mol #01LEM/FUG - # Enthalpy of formation: -1753.373 #kJ/mol - -analytic 6.20571E+0 0E+0 -8.723E+2 0E+0 0E+0 - -1.000NpO2+ + 1.000SO4-2 = NpO2(SO4)- - log_k 0.440 #01LEM/FUG - delta_h 23.200 #kJ/mol #01LEM/FUG - # Enthalpy of formation: -1864.321 #kJ/mol - -analytic 4.50446E+0 0E+0 -1.21182E+3 0E+0 0E+0 - -1.000NpO2+2 + 2.000SO4-2 = NpO2(SO4)2-2 - log_k 4.700 #01LEM/FUG - delta_h 26.000 #kJ/mol #01LEM/FUG - # Enthalpy of formation: -2653.413 #kJ/mol - -analytic 9.255E+0 0E+0 -1.35807E+3 0E+0 0E+0 - -1.000NpO2+ + 1.000Cl- = NpO2Cl - log_k -0.930 #94NEC/KIM - delta_h 25.972 #kJ/mol - # Enthalpy of formation: -1119.289 #kJ/mol - -analytic 3.62009E+0 0E+0 -1.35661E+3 0E+0 0E+0 - -1.000NpO2+2 + 1.000Cl- = NpO2Cl+ - log_k 0.400 #01LEM/FUG - delta_h 8.387 #kJ/mol - # Enthalpy of formation: -1019.426 #kJ/mol - -analytic 1.86934E+0 0E+0 -4.38083E+2 0E+0 0E+0 - -1.000NpO2+ + 1.000F- = NpO2F - log_k 1.200 #01LEM/FUG - delta_h 40.768 #kJ/mol - # Enthalpy of formation: -1272.763 #kJ/mol - -analytic 8.34224E+0 0E+0 -2.12946E+3 0E+0 0E+0 - -1.000NpO2+2 + 1.000F- = NpO2F+ - log_k 4.570 #01LEM/FUG - delta_h 1.400 #kJ/mol - # Enthalpy of formation: -1194.683 #kJ/mol - -analytic 4.81527E+0 0E+0 -7.3127E+1 0E+0 0E+0 - -1.000NpO2+2 + 2.000F- = NpO2F2 - log_k 7.600 #01LEM/FUG - delta_h 4.321 #kJ/mol - # Enthalpy of formation: -1527.112 #kJ/mol - -analytic 8.35701E+0 0E+0 -2.25701E+2 0E+0 0E+0 - -1.000NpO2+2 + 1.000H2(PO4)- = NpO2H2PO4+ - log_k 3.320 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.32E+0 0E+0 0E+0 0E+0 0E+0 - -1.000NpO2+ - 1.000H+ + 1.000H2(PO4)- = NpO2HPO4- - log_k -4.260 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.26E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Np+3 - 2.000H+ + 1.000H2(PO4)- = NpPO4 - log_k -7.830 #Estimated by correlation with An(III) in function of ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -7.83E+0 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000H2O = OH- - log_k -14.000 - delta_h 55.815 #kJ/mol - # Enthalpy of formation: -230.015 #kJ/mol #89COX/WAG - -analytic -4.22165E+0 0E+0 -2.91542E+3 0E+0 0E+0 - -- 2.000H+ + 1.000H2(PO4)- = PO4-3 - log_k -19.560 #89COX/WAG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: -1284.4 #kJ/mol #89COX/WAG - -analytic -1.956E+1 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000Pa+4 + 1.000H2O = Pa(OH)+3 - log_k 0.840 #76BAE/MES - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.4E-1 0E+0 0E+0 0E+0 0E+0 - -- 2.000H+ + 1.000Pa+4 + 2.000H2O = Pa(OH)2+2 - log_k -0.020 #76BAE/MES - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2E-2 0E+0 0E+0 0E+0 0E+0 - -- 3.000H+ + 1.000Pa+4 + 3.000H2O = Pa(OH)3+ - log_k -1.500 #76BAE/MES - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.5E+0 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000PaO2+ = PaO(OH)+2 - log_k 1.250 #Original data 03TRU/LEN and 04FOU/PER - delta_h -5.700 #kJ/mol #03TRU/LEN - # Enthalpy of formation: #kJ/mol - -analytic 2.51404E-1 0E+0 2.97731E+2 0E+0 0E+0 - -2.000H+ + 1.000SO4-2 + 1.000PaO2+ - 1.000H2O = PaO(SO4)+ - log_k 5.130 #07GIA/TRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.13E+0 0E+0 0E+0 0E+0 0E+0 - -2.000H+ + 2.000SO4-2 + 1.000PaO2+ - 1.000H2O = PaO(SO4)2- - log_k 8.240 #07GIA/TRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.24E+0 0E+0 0E+0 0E+0 0E+0 - -2.000H+ + 3.000SO4-2 + 1.000PaO2+ - 1.000H2O = PaO(SO4)3-3 - log_k 9.830 #07GIA/TRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.83E+0 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000PaO2+ + 1.000H2O = PaO2(OH) - log_k -7.000 #Original data 03TRU/LEN and 04FOU/PER - delta_h 61.000 #kJ/mol #03TRU/LEN - # Enthalpy of formation: #kJ/mol - -analytic 3.68673E+0 0E+0 -3.18625E+3 0E+0 0E+0 - -- 2.000H+ + 1.000PaO2+ + 2.000H2O = PaO2(OH)2- - log_k -16.400 #04FOU/PER - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.64E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pb+2 + 1.000B(OH)4- = Pb(B(OH)4)+ - log_k 5.200 #80BAS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.2E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pb+2 + 3.000B(OH)4- = Pb(B(OH)4)3- - log_k 11.180 #80BAS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.118E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pb+2 + 1.000CO3-2 = Pb(CO3) - log_k 7.000 #06BLA/PIA - delta_h -3.015 #kJ/mol - # Enthalpy of formation: -677.325 #kJ/mol - -analytic 6.4718E+0 0E+0 1.57484E+2 0E+0 0E+0 - -1.000Pb+2 + 2.000CO3-2 = Pb(CO3)2-2 - log_k 10.130 #99LOT/OCH - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.013E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pb+2 + 1.000H2(PO4)- = Pb(H2PO4)+ - log_k 1.500 #74NRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pb+2 + 2.000HS- = Pb(HS)2 - log_k 15.010 #06BLA/PIA - delta_h -65.579 #kJ/mol - # Enthalpy of formation: -97.259 #kJ/mol - -analytic 3.52107E+0 0E+0 3.42542E+3 0E+0 0E+0 - -1.000Pb+2 + 3.000HS- = Pb(HS)3- - log_k 16.260 #06BLA/PIA - delta_h -73.328 #kJ/mol - # Enthalpy of formation: -121.308 #kJ/mol - -analytic 3.4135E+0 0E+0 3.83018E+3 0E+0 0E+0 - -1.000Pb+2 + 1.000NO3- = Pb(NO3)+ - log_k 1.060 #99LOT/OCH - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.06E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pb+2 + 2.000NO3- = Pb(NO3)2 - log_k 1.480 #99LOT/OCH - delta_h -11.012 #kJ/mol - # Enthalpy of formation: 401.768 #kJ/mol - -analytic -4.49217E-1 0E+0 5.75196E+2 0E+0 0E+0 - -1.000Pb+2 - 1.000H+ + 1.000H2O = Pb(OH)+ - log_k -7.510 #99LOT/OCH - delta_h 53.920 #kJ/mol - # Enthalpy of formation: -230.99 #kJ/mol - -analytic 1.93636E+0 0E+0 -2.81643E+3 0E+0 0E+0 - -1.000Pb+2 - 2.000H+ + 2.000H2O = Pb(OH)2 - log_k -16.950 #99LOT/OCH - delta_h 97.824 #kJ/mol - # Enthalpy of formation: -472.916 #kJ/mol - -analytic 1.88004E-1 0E+0 -5.1097E+3 0E+0 0E+0 - -1.000Pb+2 - 3.000H+ + 3.000H2O = Pb(OH)3- - log_k -27.200 #01PER/HEF - delta_h 130.485 #kJ/mol - # Enthalpy of formation: -726.085 #kJ/mol - -analytic -4.34004E+0 0E+0 -6.8157E+3 0E+0 0E+0 - -1.000Pb+2 - 4.000H+ + 4.000H2O = Pb(OH)4-2 - log_k -38.900 #01PER/HEF - delta_h 197.474 #kJ/mol - # Enthalpy of formation: -944.926 #kJ/mol - -analytic -4.30409E+0 0E+0 -1.03148E+4 0E+0 0E+0 - -1.000Pb+2 + 1.000SO4-2 = Pb(SO4) - log_k 2.820 #99LOT/OCH - delta_h 6.861 #kJ/mol - # Enthalpy of formation: -901.559 #kJ/mol - -analytic 4.02199E+0 0E+0 -3.58374E+2 0E+0 0E+0 - -1.000Pb+2 + 2.000SO4-2 = Pb(SO4)2-2 - log_k 3.470 #97MAR/SMI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.47E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pb+2 + 1.000SeO3-2 = Pb(SeO3) - log_k 5.730 #01SEB/POT2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.73E+0 0E+0 0E+0 0E+0 0E+0 - -2.000Pb+2 - 1.000H+ + 1.000H2O = Pb2(OH)+3 - log_k -7.180 #99LOT/OCH - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -7.18E+0 0E+0 0E+0 0E+0 0E+0 - -4.000Pb+2 - 4.000H+ + 4.000H2O = Pb4(OH)4+4 - log_k -20.630 #99LOT/OCH - delta_h 82.038 #kJ/mol - # Enthalpy of formation: -1057.602 #kJ/mol - -analytic -6.25758E+0 0E+0 -4.28514E+3 0E+0 0E+0 - -6.000Pb+2 - 8.000H+ + 8.000H2O = Pb6(OH)8+4 - log_k -42.680 #99LOT/OCH - delta_h 192.157 #kJ/mol - # Enthalpy of formation: -2088.963 #kJ/mol - -analytic -9.01559E+0 0E+0 -1.0037E+4 0E+0 0E+0 - -1.000Pb+2 + 1.000Br- = PbBr+ - log_k 1.700 #82HÖG - delta_h 4.228 #kJ/mol - # Enthalpy of formation: -116.262 #kJ/mol - -analytic 2.44071E+0 0E+0 -2.20843E+2 0E+0 0E+0 - -1.000Pb+2 + 2.000Br- = PbBr2 - log_k 1.900 #82HÖG - delta_h 10.991 #kJ/mol - # Enthalpy of formation: -230.909 #kJ/mol - -analytic 3.82554E+0 0E+0 -5.74099E+2 0E+0 0E+0 - -1.000Pb+2 + 3.000Br- = PbBr3- - log_k 2.900 #82HÖG - delta_h 10.653 #kJ/mol - # Enthalpy of formation: -352.657 #kJ/mol - -analytic 4.76632E+0 0E+0 -5.56444E+2 0E+0 0E+0 - -1.000Pb+2 + 1.000Cl- = PbCl+ - log_k 1.440 #97SVE/SHO - delta_h 4.318 #kJ/mol - # Enthalpy of formation: -161.842 #kJ/mol - -analytic 2.19648E+0 0E+0 -2.25545E+2 0E+0 0E+0 - -1.000Pb+2 + 2.000Cl- = PbCl2 - log_k 2.000 #97SVE/SHO - delta_h 7.949 #kJ/mol - # Enthalpy of formation: -325.291 #kJ/mol - -analytic 3.3926E+0 0E+0 -4.15205E+2 0E+0 0E+0 - -1.000Pb+2 + 3.000Cl- = PbCl3- - log_k 1.690 #97SVE/SHO - delta_h 7.813 #kJ/mol - # Enthalpy of formation: -492.507 #kJ/mol - -analytic 3.05878E+0 0E+0 -4.08101E+2 0E+0 0E+0 - -1.000Pb+2 + 4.000Cl- = PbCl4-2 - log_k 1.400 #97SVE/SHO - delta_h 1.323 #kJ/mol - # Enthalpy of formation: -666.077 #kJ/mol - -analytic 1.63178E+0 0E+0 -6.9105E+1 0E+0 0E+0 - -1.000Pb+2 + 1.000F- = PbF+ - log_k 2.270 #99LOT/OCH - delta_h -4.054 #kJ/mol - # Enthalpy of formation: -338.484 #kJ/mol - -analytic 1.55977E+0 0E+0 2.11755E+2 0E+0 0E+0 - -1.000Pb+2 + 2.000F- = PbF2 - log_k 3.010 #99LOT/OCH - delta_h -8.881 #kJ/mol - # Enthalpy of formation: -678.661 #kJ/mol - -analytic 1.45412E+0 0E+0 4.63886E+2 0E+0 0E+0 - -1.000Pb+2 - 1.000H+ + 1.000H2(PO4)- = PbHPO4 - log_k -4.110 #74NRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.11E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pb+2 + 1.000I- = PbI+ - log_k 1.980 #82HÖG - delta_h 3.874 #kJ/mol - # Enthalpy of formation: -51.986 #kJ/mol - -analytic 2.65869E+0 0E+0 -2.02353E+2 0E+0 0E+0 - -1.000Pb+2 + 2.000I- = PbI2 - log_k 3.150 #82HÖG - delta_h 7.106 #kJ/mol - # Enthalpy of formation: -105.534 #kJ/mol - -analytic 4.39492E+0 0E+0 -3.71172E+2 0E+0 0E+0 - -1.000Pb+2 + 3.000I- = PbI3- - log_k 3.810 #82HÖG - delta_h 3.163 #kJ/mol - # Enthalpy of formation: -166.257 #kJ/mol - -analytic 4.36413E+0 0E+0 -1.65215E+2 0E+0 0E+0 - -1.000Pb+2 + 4.000I- = PbI4-2 - log_k 3.750 #82HÖG - delta_h -15.561 #kJ/mol - # Enthalpy of formation: -241.761 #kJ/mol - -analytic 1.02383E+0 0E+0 8.12806E+2 0E+0 0E+0 - -1.000Pb+2 + 1.000Pyrophos-4 = PbPyrophos-2 - log_k 8.330 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.33E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pd+2 + 1.000CO3-2 = Pd(CO3) - log_k 6.830 #87BRO/WAN - delta_h -8.829 #kJ/mol - # Enthalpy of formation: -494.175 #kJ/mol - -analytic 5.28323E+0 0E+0 4.6117E+2 0E+0 0E+0 - -1.000Pd+2 + 2.000CO3-2 = Pd(CO3)2-2 - log_k 12.530 #87BRO/WAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.253E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pd+2 + 1.000NH3 = Pd(NH3)+2 - log_k 9.600 #68RAS/JOR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.6E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pd+2 + 2.000NH3 = Pd(NH3)2+2 - log_k 18.500 #68RAS/JOR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.85E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pd+2 + 3.000NH3 = Pd(NH3)3+2 - log_k 26.000 #68RAS/JOR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.6E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pd+2 + 4.000NH3 = Pd(NH3)4+2 - log_k 32.800 #68RAS/JOR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.28E+1 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000Pd+2 + 1.000H2O = Pd(OH)+ - log_k -1.860 #70NAB/KAL - delta_h 11.900 #kJ/mol - # Enthalpy of formation: -84.047 #kJ/mol - -analytic 2.24787E-1 0E+0 -6.21579E+2 0E+0 0E+0 - -- 2.000H+ + 1.000Pd+2 + 2.000H2O = Pd(OH)2 - log_k -3.790 #70NAB/KAL - delta_h 15.293 #kJ/mol - # Enthalpy of formation: -366.483 #kJ/mol - -analytic -1.11079E+0 0E+0 -7.98808E+2 0E+0 0E+0 - -- 3.000H+ + 1.000Pd+2 + 3.000H2O = Pd(OH)3- - log_k -15.930 #70NAB/KAL - delta_h 54.863 #kJ/mol - # Enthalpy of formation: -612.744 #kJ/mol - -analytic -6.31843E+0 0E+0 -2.86569E+3 0E+0 0E+0 - -- 4.000H+ + 1.000Pd+2 + 4.000H2O = Pd(OH)4-2 - log_k -29.360 #70NAB/KAL - delta_h 118.563 #kJ/mol - # Enthalpy of formation: -834.874 #kJ/mol - -analytic -8.58868E+0 0E+0 -6.19297E+3 0E+0 0E+0 - -1.000Pd+2 + 1.000SO4-2 = Pd(SO4) - log_k 2.910 #87BRO/WAN - delta_h 4.596 #kJ/mol - # Enthalpy of formation: -714.86 #kJ/mol - -analytic 3.71518E+0 0E+0 -2.40065E+2 0E+0 0E+0 - -1.000Pd+2 + 2.000SO4-2 = Pd(SO4)2-2 - log_k 4.170 #82HOG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.17E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pd+2 + 1.000Br- = PdBr+ - log_k 5.770 #72ELD - delta_h -30.140 #kJ/mol - # Enthalpy of formation: 38.344 #kJ/mol - -analytic 4.89706E-1 0E+0 1.57432E+3 0E+0 0E+0 - -1.000Pd+2 + 2.000Br- = PdBr2 - log_k 10.060 #72ELD - delta_h -57.708 #kJ/mol - # Enthalpy of formation: -110.645 #kJ/mol - -analytic -4.99928E-2 0E+0 3.01429E+3 0E+0 0E+0 - -1.000Pd+2 + 3.000Br- = PdBr3- - log_k 13.750 #72ELD - delta_h -92.385 #kJ/mol - # Enthalpy of formation: -266.731 #kJ/mol - -analytic -2.43513E+0 0E+0 4.8256E+3 0E+0 0E+0 - -1.000Pd+2 + 4.000Br- = PdBr4-2 - log_k 15.110 #72ELD - delta_h -126.683 #kJ/mol - # Enthalpy of formation: -422.439 #kJ/mol - -analytic -7.08388E+0 0E+0 6.6171E+3 0E+0 0E+0 - -1.000Pd+2 + 1.000Cl- = PdCl+ - log_k 5.100 #99LOT/OCH - delta_h -24.542 #kJ/mol - # Enthalpy of formation: -1.739 #kJ/mol - -analytic 8.00432E-1 0E+0 1.28192E+3 0E+0 0E+0 - -1.000Pd+2 + 2.000Cl- = PdCl2 - log_k 8.300 #99LOT/OCH - delta_h -47.297 #kJ/mol - # Enthalpy of formation: -191.573 #kJ/mol - -analytic 1.39334E-2 0E+0 2.47049E+3 0E+0 0E+0 - -- 1.000H+ + 1.000Pd+2 + 3.000Cl- + 1.000H2O = PdCl3(OH)-2 - log_k 2.310 #00BYR/YAO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.31E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pd+2 + 3.000Cl- = PdCl3- - log_k 10.900 #99LOT/OCH - delta_h -77.344 #kJ/mol - # Enthalpy of formation: -388.7 #kJ/mol - -analytic -2.65007E+0 0E+0 4.03995E+3 0E+0 0E+0 - -1.000Pd+2 + 4.000Cl- = PdCl4-2 - log_k 11.700 #99LOT/OCH - delta_h -112.469 #kJ/mol - # Enthalpy of formation: -590.906 #kJ/mol - -analytic -8.00369E+0 0E+0 5.87466E+3 0E+0 0E+0 - -1.000Pd+2 + 1.000I- = PdI+ - log_k 10.400 #89BAE/McK - delta_h -58.201 #kJ/mol - # Enthalpy of formation: 74.902 #kJ/mol - -analytic 2.03637E-1 0E+0 3.04005E+3 0E+0 0E+0 - -1.000Pd+2 + 2.000I- = PdI2 - log_k 14.500 #97BOU - delta_h -83.420 #kJ/mol - # Enthalpy of formation: -7.096 #kJ/mol - -analytic -1.14535E-1 0E+0 4.35732E+3 0E+0 0E+0 - -1.000Pd+2 + 3.000I- = PdI3- - log_k 18.600 #97BOU - delta_h -121.750 #kJ/mol - # Enthalpy of formation: -102.207 #kJ/mol - -analytic -2.72965E+0 0E+0 6.35944E+3 0E+0 0E+0 - -1.000Pd+2 + 4.000I- = PdI4-2 - log_k 24.640 - delta_h -190.052 #kJ/mol - # Enthalpy of formation: -227.288 #kJ/mol - -analytic -8.65563E+0 0E+0 9.92709E+3 0E+0 0E+0 - -1.000Pu+3 + 1.000Acetate- = Pu(Acetate)+2 - log_k 2.850 #69MOS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.85E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 + 1.000Acetate- = Pu(Acetate)+3 - log_k 5.930 #62SCH/NEB - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.93E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+3 + 2.000Acetate- = Pu(Acetate)2+ - log_k 5.060 #69MOS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.06E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 + 2.000Acetate- = Pu(Acetate)2+2 - log_k 10.090 #62SCH/NEB - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.009E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+3 + 3.000Acetate- = Pu(Acetate)3 - log_k 6.570 #69MOS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.57E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+3 + 1.000CO3-2 = Pu(CO3)+ - log_k 7.640 #Estimated by correlation with An(III) in function of ionic radii - delta_h 152.754 #kJ/mol - # Enthalpy of formation: -1114.266 #kJ/mol - -analytic 3.44013E+1 0E+0 -7.97889E+3 0E+0 0E+0 - -1.000Pu+4 - 2.000H+ + 2.000CO3-2 + 2.000H2O = Pu(CO3)2(OH)2-2 - log_k 16.760 #99RAI/HES1 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.676E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+3 + 2.000CO3-2 = Pu(CO3)2- - log_k 12.540 #Estimated by correlation with An(III) in function of ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.254E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+3 + 3.000CO3-2 = Pu(CO3)3-3 - log_k 16.400 #Estimated by correlation with An(III) in function of ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.64E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 + 4.000CO3-2 = Pu(CO3)4-4 - log_k 37.000 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.7E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 + 5.000CO3-2 = Pu(CO3)5-6 - log_k 35.650 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.565E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 + 1.000Edta-4 = Pu(Edta) - log_k 31.800 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.18E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+3 + 1.000Edta-4 = Pu(Edta)- - log_k 20.180 #05HUM/AND - delta_h -8.700 #kJ/mol - # Enthalpy of formation: -2305.29 #kJ/mol - -analytic 1.86558E+1 0E+0 4.54432E+2 0E+0 0E+0 - -1.000Pu+3 + 1.000H2(PO4)- = Pu(H2PO4)+2 - log_k 2.200 #10RAI/MOO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.2E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+3 + 1.000H+ + 1.000Edta-4 = Pu(HEdta) - log_k 22.020 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.202E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+3 - 1.000H+ + 1.000H2(PO4)- = Pu(HPO4)+ - log_k -1.820 #Estimated by correlation with An(III) in function of ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.82E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+3 - 2.000H+ + 2.000H2(PO4)- = Pu(HPO4)2- - log_k -5.460 #Estimated by correlation with An(III) in function of ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.46E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+3 + 1.000NO3- = Pu(NO3)+2 - log_k 1.330 #95SIL/BID, LogK selected in analogy to Am (NEA recommendation 95SIL/BID) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.33E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 + 1.000NO3- = Pu(NO3)+3 - log_k 1.950 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.95E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+3 + 1.000Nta-3 = Pu(Nta) - log_k 13.100 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.31E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 + 1.000Nta-3 = Pu(Nta)+ - log_k 21.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.1E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+3 - 1.000H+ + 1.000H2O = Pu(OH)+2 - log_k -6.900 #01LEM/FUG - delta_h 78.274 #kJ/mol - # Enthalpy of formation: -799.346 #kJ/mol - -analytic 6.813E+0 0E+0 -4.08853E+3 0E+0 0E+0 - -1.000Pu+4 - 1.000H+ + 1.000H2O = Pu(OH)+3 - log_k 0.600 #99NEC, 01NEC/KIM, 03GUI/FAN - delta_h 36.000 #kJ/mol #01LEM/FUG - # Enthalpy of formation: -789.725 #kJ/mol - -analytic 6.90692E+0 0E+0 -1.88041E+3 0E+0 0E+0 - -1.000Pu+3 - 2.000H+ + 2.000H2O = Pu(OH)2+ - log_k -15.900 #80ALL/KIP - delta_h 150.342 #kJ/mol - # Enthalpy of formation: -1013.108 #kJ/mol - -analytic 1.04387E+1 0E+0 -7.8529E+3 0E+0 0E+0 - -1.000Pu+4 - 2.000H+ + 2.000H2O = Pu(OH)2+2 - log_k 0.600 #99NEC, 01NEC/KIM, 03GUI/FAN - delta_h 49.569 #kJ/mol - # Enthalpy of formation: -1061.986 #kJ/mol - -analytic 9.2841E+0 0E+0 -2.58917E+3 0E+0 0E+0 - -1.000Pu+3 - 3.000H+ + 3.000H2O = Pu(OH)3 - log_k -25.300 #80ALL/KIP - delta_h 227.540 #kJ/mol - # Enthalpy of formation: -1221.74 #kJ/mol - -analytic 1.45632E+1 0E+0 -1.18852E+4 0E+0 0E+0 - -1.000Pu+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = Pu(OH)3(HGlu) - log_k 4.750 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.75E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = Pu(OH)3(HIsa) - log_k 4.750 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.75E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = Pu(OH)3(HIsa)2- - log_k 6.860 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.86E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 - 3.000H+ + 3.000H2O = Pu(OH)3+ - log_k -2.300 #99NEC, 01NEC/KIM, 03GUI/FAN - delta_h 68.543 #kJ/mol - # Enthalpy of formation: -1328.842 #kJ/mol - -analytic 9.7082E+0 0E+0 -3.58024E+3 0E+0 0E+0 - -1.000Pu+4 - 4.000H+ + 4.000H2O = Pu(OH)4 - log_k -8.500 #03GUI/FAN - delta_h 99.049 #kJ/mol - # Enthalpy of formation: -1584.166 #kJ/mol - -analytic 8.85261E+0 0E+0 -5.17368E+3 0E+0 0E+0 - -1.000Pu+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = Pu(OH)4(HGlu)- - log_k -2.700 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.7E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = Pu(OH)4(HIsa)- - log_k -3.600 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.6E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = Pu(OH)4(HIsa)2-2 - log_k 0.700 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 + 1.000Ox-2 = Pu(Ox)+2 - log_k 11.400 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.14E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 + 2.000Ox-2 = Pu(Ox)2 - log_k 20.600 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.06E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+3 + 2.000Ox-2 = Pu(Ox)2- - log_k 10.620 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.062E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 + 3.000Ox-2 = Pu(Ox)3-2 - log_k 25.690 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.569E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+3 + 3.000Ox-2 = Pu(Ox)3-3 - log_k 13.220 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.322E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+3 - 4.000H+ + 2.000H2(PO4)- = Pu(PO4)2-3 - log_k -19.730 #Estimated by correlation with An(III) in function of ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.973E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+3 + 1.000SO4-2 = Pu(SO4)+ - log_k 3.910 #01LEM/FUG - delta_h 17.240 #kJ/mol #01LEM/FUG - # Enthalpy of formation: -1483.89 #kJ/mol - -analytic 6.93031E+0 0E+0 -9.00507E+2 0E+0 0E+0 - -1.000Pu+4 + 1.000SO4-2 = Pu(SO4)+2 - log_k 6.890 #01LEM/FUG - delta_h 13.753 #kJ/mol - # Enthalpy of formation: -1435.482 #kJ/mol - -analytic 9.29942E+0 0E+0 -7.18368E+2 0E+0 0E+0 - -1.000Pu+4 + 2.000SO4-2 = Pu(SO4)2 - log_k 11.140 #01LEM/FUG - delta_h 43.906 #kJ/mol - # Enthalpy of formation: -2314.669 #kJ/mol - -analytic 1.8832E+1 0E+0 -2.29337E+3 0E+0 0E+0 - -1.000Pu+3 + 2.000SO4-2 = Pu(SO4)2- - log_k 5.700 #01LEM/FUG - delta_h 11.880 #kJ/mol #01LEM/FUG - # Enthalpy of formation: -2398.59 #kJ/mol - -analytic 7.78128E+0 0E+0 -6.20535E+2 0E+0 0E+0 - -1.000Pu+4 + 1.000Br- = PuBr+3 - log_k 1.600 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.6E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 + 1.000Cl- = PuCl+3 - log_k 1.800 #01LEM/FUG - delta_h 19.820 #kJ/mol - # Enthalpy of formation: -687.155 #kJ/mol - -analytic 5.27231E+0 0E+0 -1.03527E+3 0E+0 0E+0 - -1.000Pu+4 + 1.000F- = PuF+3 - log_k 8.840 #01LEM/FUG - delta_h 9.100 #kJ/mol #01LEM/FUG - # Enthalpy of formation: -866.145 #kJ/mol - -analytic 1.04342E+1 0E+0 -4.75325E+2 0E+0 0E+0 - -1.000Pu+4 + 2.000F- = PuF2+2 - log_k 15.700 #01LEM/FUG - delta_h 11.000 #kJ/mol #01LEM/FUG - # Enthalpy of formation: -1199.595 #kJ/mol - -analytic 1.76271E+1 0E+0 -5.74569E+2 0E+0 0E+0 - -1.000Pu+4 + 3.000F- = PuF3+ - log_k 20.110 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.011E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 + 1.000H+ + 1.000H2(PO4)- = PuH3PO4+4 - log_k 4.540 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.54E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+3 + 1.000I- = PuI+2 - log_k 1.100 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.1E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+4 + 1.000I- = PuI+3 - log_k 1.620 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.62E+0 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+2 + 1.000Acetate- = PuO2(Acetate)+ - log_k 2.870 #11RIC/GRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.87E+0 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+2 + 2.000Acetate- = PuO2(Acetate)2 - log_k 4.770 #11RIC/GRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.77E+0 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+2 + 3.000Acetate- = PuO2(Acetate)3- - log_k 6.190 #11RIC/GRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.19E+0 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+2 + 1.000CO3-2 = PuO2(CO3) - log_k 9.500 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.5E+0 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+2 + 2.000CO3-2 = PuO2(CO3)2-2 - log_k 14.700 #03GUI/FAN - delta_h -27.000 #kJ/mol #03GUI/FAN - # Enthalpy of formation: -2199.496 #kJ/mol - -analytic 9.96981E+0 0E+0 1.41031E+3 0E+0 0E+0 - -1.000PuO2+2 + 3.000CO3-2 = PuO2(CO3)3-4 - log_k 18.000 #03GUI/FAN - delta_h -38.600 #kJ/mol #03GUI/FAN - # Enthalpy of formation: -2886.326 #kJ/mol - -analytic 1.12376E+1 0E+0 2.01622E+3 0E+0 0E+0 - -1.000PuO2+ + 3.000CO3-2 = PuO2(CO3)3-5 - log_k 5.030 - delta_h -19.110 #kJ/mol #01LEM/FUG - # Enthalpy of formation: -2954.927 #kJ/mol - -analytic 1.68208E+0 0E+0 9.98183E+2 0E+0 0E+0 - -2.000UO2+2 + 1.000PuO2+2 + 6.000CO3-2 = PuO2(CO3)6(UO2)2-6 - log_k 53.480 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.348E+1 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+ - 1.000H+ + 1.000H2(PO4)- = PuO2(HPO4)- - log_k -4.860 #NEA Guidelines in 01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.86E+0 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+2 + 1.000Nta-3 = PuO2(Nta)- - log_k 11.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.1E+1 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+ + 1.000Nta-3 = PuO2(Nta)-2 - log_k 7.500 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7.5E+0 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+2 - 1.000H+ + 1.000H2O = PuO2(OH)+ - log_k -5.500 #01LEM/FUG - delta_h 28.000 #kJ/mol #01LEM/FUG - # Enthalpy of formation: -1079.866 #kJ/mol - -analytic -5.94618E-1 0E+0 -1.46254E+3 0E+0 0E+0 - -1.000PuO2+2 - 2.000H+ + 2.000H2O = PuO2(OH)2 - log_k -13.200 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.32E+1 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+2 - 1.000H+ + 1.000H4(SiO4) = PuO2(OSi(OH)3)+ - log_k -3.640 #03YUS/FED - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.64E+0 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+2 + 1.000Ox-2 = PuO2(Ox) - log_k 7.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7E+0 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+2 + 2.000Ox-2 = PuO2(Ox)2-2 - log_k 10.500 #73POR/DEP in 95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.05E+1 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+2 + 1.000Phthalat-2 = PuO2(Phthalat) - log_k 5.760 #11GRI/COL3 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.76E+0 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+2 + 1.000SO4-2 = PuO2(SO4) - log_k 3.380 #01LEM/FUG - delta_h 16.100 #kJ/mol #01LEM/FUG - # Enthalpy of formation: -1715.276 #kJ/mol - -analytic 6.20059E+0 0E+0 -8.4096E+2 0E+0 0E+0 - -1.000PuO2+ + 1.000SO4-2 = PuO2(SO4)- - log_k 0.440 #Duro et al. (2006), In analogy to NpO2(SO4)- - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.4E-1 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+2 + 2.000SO4-2 = PuO2(SO4)2-2 - log_k 4.400 #01LEM/FUG - delta_h 43.000 #kJ/mol #01LEM/FUG - # Enthalpy of formation: -2597.716 #kJ/mol - -analytic 1.19333E+1 0E+0 -2.24604E+3 0E+0 0E+0 - -1.000PuO2+ + 1.000CO3-2 = PuO2CO3- - log_k 5.120 #01LEM/FUG - delta_h 44.874 #kJ/mol - # Enthalpy of formation: -1540.483 #kJ/mol - -analytic 1.29816E+1 0E+0 -2.34393E+3 0E+0 0E+0 - -1.000PuO2+2 + 1.000Cl- = PuO2Cl+ - log_k 0.230 #03GUI/FAN - delta_h 4.187 #kJ/mol - # Enthalpy of formation: -984.929 #kJ/mol - -analytic 9.6353E-1 0E+0 -2.18702E+2 0E+0 0E+0 - -1.000PuO2+2 + 2.000Cl- = PuO2Cl2 - log_k -1.150 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.15E+0 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+ + 1.000F- = PuO2F - log_k 1.200 #In analogy to NpO2)F - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.2E+0 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+2 + 1.000F- = PuO2F+ - log_k 4.560 #01LEM/FUG - delta_h -3.653 #kJ/mol - # Enthalpy of formation: -1161.039 #kJ/mol - -analytic 3.92002E+0 0E+0 1.90809E+2 0E+0 0E+0 - -1.000PuO2+2 + 2.000F- = PuO2F2 - log_k 7.250 #01LEM/FUG - delta_h 1.208 #kJ/mol - # Enthalpy of formation: -1491.528 #kJ/mol - -analytic 7.46163E+0 0E+0 -6.30981E+1 0E+0 0E+0 - -1.000PuO2+2 + 3.000F- = PuO2F3- - log_k 9.590 #85SAW/CHA - delta_h 2.401 #kJ/mol - # Enthalpy of formation: -1825.685 #kJ/mol - -analytic 1.00106E+1 0E+0 -1.25413E+2 0E+0 0E+0 - -1.000PuO2+2 + 1.000NO3- = PuO2NO3+ - log_k 0.100 #12GRI/GAR1 (LogK selected in analogy to U (NEA recommendation), logK(UO2NO3 +)) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1E-1 0E+0 0E+0 0E+0 0E+0 - -1.000PuO2+ - 1.000H+ + 1.000H2O = PuO2OH - log_k -11.300 #01LEM/FUG - delta_h 71.826 #kJ/mol - # Enthalpy of formation: -1124.131 #kJ/mol - -analytic 1.28336E+0 0E+0 -3.75173E+3 0E+0 0E+0 - -1.000Pu+3 + 1.000Ox-2 = PuOx+ - log_k 6.490 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.49E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Pu+3 - 2.000H+ + 1.000H2(PO4)- = PuPO4 - log_k -7.920 #Estimated by correlation with An(III) in function of ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -7.92E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Ra+2 + 1.000CO3-2 = Ra(CO3) - log_k 2.500 #99SCH - delta_h 4.496 #kJ/mol - # Enthalpy of formation: -1198.76 #kJ/mol - -analytic 3.28766E+0 0E+0 -2.34842E+2 0E+0 0E+0 - -1.000H+ + 1.000Ra+2 + 1.000CO3-2 = Ra(HCO3)+ - log_k 10.920 #02ILE/TWE - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.092E+1 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000Ra+2 + 1.000H2O = Ra(OH)+ - log_k -13.490 - delta_h 60.417 #kJ/mol #85LAN/RIE - # Enthalpy of formation: -753.438 #kJ/mol - -analytic -2.90541E+0 0E+0 -3.1558E+3 0E+0 0E+0 - -- 2.000H+ + 1.000Ra+2 + 2.000H2O = Ra(OH)2 - log_k -28.070 - delta_h 112.197 #kJ/mol - # Enthalpy of formation: -987.488 #kJ/mol - -analytic -8.41396E+0 0E+0 -5.86045E+3 0E+0 0E+0 - -1.000Ra+2 + 1.000SO4-2 = Ra(SO4) - log_k 2.760 - delta_h 5.481 #kJ/mol - # Enthalpy of formation: -1431.884 #kJ/mol - -analytic 3.72023E+0 0E+0 -2.86292E+2 0E+0 0E+0 - -1.000Ra+2 + 1.000Cl- = RaCl+ - log_k -0.100 #85LAN/RIE - delta_h 2.479 #kJ/mol - # Enthalpy of formation: -692.626 #kJ/mol - -analytic 3.34302E-1 0E+0 -1.29487E+2 0E+0 0E+0 - -1.000Ra+2 + 2.000Cl- = RaCl2 - log_k -0.100 - delta_h 0.496 #kJ/mol - # Enthalpy of formation: -861.689 #kJ/mol - -analytic -1.31047E-2 0E+0 -2.59078E+1 0E+0 0E+0 - -1.000Ra+2 + 1.000F- = RaF+ - log_k 0.480 #87BRO/WAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.8E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Br- + 1.000Rb+ = RbBr - log_k -1.240 - delta_h 13.836 #kJ/mol - # Enthalpy of formation: -358.694 #kJ/mol #97SVE/SHO - -analytic 1.18396E+0 0E+0 -7.22704E+2 0E+0 0E+0 - -1.000Cl- + 1.000Rb+ = RbCl - log_k -1.010 - delta_h 13.189 #kJ/mol - # Enthalpy of formation: -405.011 #kJ/mol #97SVE/SHO - -analytic 1.30061E+0 0E+0 -6.88908E+2 0E+0 0E+0 - -1.000F- + 1.000Rb+ = RbF - log_k 0.940 - delta_h 1.923 #kJ/mol - # Enthalpy of formation: -584.547 #kJ/mol #97SVE/SHO - -analytic 1.27689E+0 0E+0 -1.00445E+2 0E+0 0E+0 - -1.000I- + 1.000Rb+ = RbI - log_k -0.840 - delta_h 6.987 #kJ/mol - # Enthalpy of formation: -300.913 #kJ/mol #97SVE/SHO - -analytic 3.84068E-1 0E+0 -3.64956E+2 0E+0 0E+0 - -- 1.000H+ + 1.000Rb+ + 1.000H2O = RbOH - log_k -14.260 - delta_h 64.158 #kJ/mol - # Enthalpy of formation: -472.792 #kJ/mol #97SHO/SAS2 - -analytic -3.02002E+0 0E+0 -3.3512E+3 0E+0 0E+0 - -- 1.000H+ + 1.000HS- = S-2 - log_k -17.100 #04CHI - delta_h 73.278 #kJ/mol - # Enthalpy of formation: 56.978 #kJ/mol - -analytic -4.26226E+0 0E+0 -3.82757E+3 0E+0 0E+0 - -2.000HS- - 1.000H2O + 0.500O2 = S2-2 - log_k 32.450 - delta_h -212.123 #kJ/mol - # Enthalpy of formation: 35.04 #kJ/mol #04CHI - -analytic -4.7123E+0 0E+0 1.10799E+4 0E+0 0E+0 - -2.000H+ + 2.000SO3-2 - 1.000H2O = S2O5-2 - log_k 12.850 #85GOL/PAR - delta_h 2.606 #kJ/mol - # Enthalpy of formation: -973.684 #kJ/mol - -analytic 1.33066E+1 0E+0 -1.36121E+2 0E+0 0E+0 - -2.000SO4-2 - 1.000H2O + 2.000H+ + 0.500O2 = S2O8-2 - log_k -22.390 - delta_h 194.217 #kJ/mol - # Enthalpy of formation: -1344.7 #kJ/mol #82WAG/EVA - -analytic 1.16353E+1 0E+0 -1.01446E+4 0E+0 0E+0 - -1.000H+ + 3.000HS- - 2.000H2O + 1.000O2 = S3-2 - log_k 79.470 - delta_h -484.686 #kJ/mol - # Enthalpy of formation: 25.94 #kJ/mol #74NAU/RYZ - -analytic -5.44322E+0 0E+0 2.53169E+4 0E+0 0E+0 - -4.000H+ + 3.000SO3-2 - 2.000H2O - 0.500O2 = S3O6-2 - log_k -6.170 - delta_h 148.117 #kJ/mol - # Enthalpy of formation: -1167.336 #kJ/mol #04CHI - -analytic 1.97789E+1 0E+0 -7.73668E+3 0E+0 0E+0 - -2.000H+ + 4.000HS- - 3.000H2O + 1.500O2 = S4-2 - log_k 125.390 - delta_h -751.079 #kJ/mol - # Enthalpy of formation: 23.01 #kJ/mol #74NAU/RYZ - -analytic -6.1932E+0 0E+0 3.92315E+4 0E+0 0E+0 - -6.000H+ + 4.000SO3-2 - 3.000H2O - 1.500O2 = S4O6-2 - log_k -38.170 - delta_h 424.311 #kJ/mol - # Enthalpy of formation: -1224.238 #kJ/mol #04CHI - -analytic 3.6166E+1 0E+0 -2.21633E+4 0E+0 0E+0 - -3.000H+ + 5.000HS- - 4.000H2O + 2.000O2 = S5-2 - log_k 171.090 - delta_h -1016.212 #kJ/mol - # Enthalpy of formation: 21.34 #kJ/mol #74NAU/RYZ - -analytic -6.94244E+0 0E+0 5.30804E+4 0E+0 0E+0 - -8.000H+ + 5.000SO3-2 - 4.000H2O - 2.500O2 = S5O6-2 - log_k -99.570 - delta_h 805.941 #kJ/mol - # Enthalpy of formation: -1175.704 #kJ/mol #04CHI - -analytic 4.16246E+1 0E+0 -4.20972E+4 0E+0 0E+0 - -2.000H+ + 1.000SO3-2 - 1.000H2O = SO2 - log_k 9.030 - delta_h 21.450 #kJ/mol - # Enthalpy of formation: -323.78 #kJ/mol #85GOL/PAR - -analytic 1.27879E+1 0E+0 -1.12041E+3 0E+0 0E+0 - -2.000H+ + 1.000Sb(OH)3 - 2.000H2O = Sb(OH)+2 - log_k 0.740 #99LOT/OCH - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7.4E-1 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000Sb(OH)3 - 1.000H2O = Sb(OH)2+ - log_k 1.330 #77ANT/NEV and others recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.33E+0 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000Sb(OH)5 - 1.000H2O = Sb(OH)4+ - log_k -3.260 #57PIT/POU in 99LOT/OCH - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.26E+0 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000Sb(OH)3 + 1.000H2O = Sb(OH)4- - log_k -11.820 #52GAY/GAR recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.182E+1 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000Sb(OH)5 + 1.000H2O = Sb(OH)6- - log_k -2.720 #63LEF/MAR in 76BAE/MES - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.72E+0 0E+0 0E+0 0E+0 0E+0 - -3.000H+ + 1.000Sb(OH)3 - 3.000H2O = Sb+3 - log_k -0.730 #99LOT/OCH - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -7.3E-1 0E+0 0E+0 0E+0 0E+0 - -- 4.000H+ + 12.000Sb(OH)5 + 4.000H2O = Sb12(OH)64-4 - log_k 20.340 #63LEF/MAR in 76BAE/MES - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.034E+1 0E+0 0E+0 0E+0 0E+0 - -- 5.000H+ + 12.000Sb(OH)5 + 5.000H2O = Sb12(OH)65-5 - log_k 16.720 #63LEF/MAR in 76BAE/MES - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.672E+1 0E+0 0E+0 0E+0 0E+0 - -- 6.000H+ + 12.000Sb(OH)5 + 6.000H2O = Sb12(OH)66-6 - log_k 11.890 #63LEF/MAR in 76BAE/MES - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.189E+1 0E+0 0E+0 0E+0 0E+0 - -- 7.000H+ + 12.000Sb(OH)5 + 7.000H2O = Sb12(OH)67-7 - log_k 6.070 #63LEF/MAR in 76BAE/MES - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.07E+0 0E+0 0E+0 0E+0 0E+0 - -4.000H+ + 4.000HS- + 2.000Sb(OH)3 - 6.000H2O = Sb2H2S4 - log_k 57.810 #88KRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.781E+1 0E+0 0E+0 0E+0 0E+0 - -3.000H+ + 4.000HS- + 2.000Sb(OH)3 - 6.000H2O = Sb2HS4- - log_k 52.900 #88KRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.29E+1 0E+0 0E+0 0E+0 0E+0 - -2.000H+ + 4.000HS- + 2.000Sb(OH)3 - 6.000H2O = Sb2S4-2 - log_k 43.380 #88KRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.338E+1 0E+0 0E+0 0E+0 0E+0 - -3.000H+ + 1.000Cl- + 1.000Sb(OH)3 - 3.000H2O = SbCl+2 - log_k 2.800 #70BON/WAU and others recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.8E+0 0E+0 0E+0 0E+0 0E+0 - -3.000H+ + 2.000Cl- + 1.000Sb(OH)3 - 3.000H2O = SbCl2+ - log_k 3.270 #70BON/WAU and others recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.27E+0 0E+0 0E+0 0E+0 0E+0 - -3.000H+ + 1.000F- + 1.000Sb(OH)3 - 3.000H2O = SbF+2 - log_k 6.370 #70BON recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.37E+0 0E+0 0E+0 0E+0 0E+0 - -3.000H+ + 2.000F- + 1.000Sb(OH)3 - 3.000H2O = SbF2+ - log_k 12.420 #70BON recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.242E+1 0E+0 0E+0 0E+0 0E+0 - -3.000H+ + 3.000F- + 1.000Sb(OH)3 - 3.000H2O = SbF3 - log_k 18.200 #70BON recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.82E+1 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000HSe- = Se-2 - log_k -14.910 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.491E+1 0E+0 0E+0 0E+0 0E+0 - -2.000HSe- - 1.000H2O + 0.500O2 = Se2-2 - log_k 38.490 #05OLI/NOL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.849E+1 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 3.000HSe- - 2.000H2O + 1.000O2 = Se3-2 - log_k 91.220 #05OLI/NOL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.122E+1 0E+0 0E+0 0E+0 0E+0 - -2.000H+ + 4.000HSe- - 3.000H2O + 1.500O2 = Se4-2 - log_k 142.350 #05OLI/NOL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.4235E+2 0E+0 0E+0 0E+0 0E+0 - -1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 = SeCn- - log_k 56.020 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.602E+1 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 2.000H4(SiO4) - 1.000H2O = Si2O2(OH)5- - log_k -8.500 #01FEL/CHO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -8.5E+0 0E+0 0E+0 0E+0 0E+0 - -- 2.000H+ + 2.000H4(SiO4) - 1.000H2O = Si2O3(OH)4-2 - log_k -19.400 #01FEL/CHO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.94E+1 0E+0 0E+0 0E+0 0E+0 - -- 3.000H+ + 3.000H4(SiO4) - 2.000H2O = Si3O5(OH)5-3 - log_k -29.400 #01FEL/CHO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.94E+1 0E+0 0E+0 0E+0 0E+0 - -- 3.000H+ + 3.000H4(SiO4) - 3.000H2O = Si3O6(OH)3-3 - log_k -29.300 #01FEL/CHO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.93E+1 0E+0 0E+0 0E+0 0E+0 - -- 2.000H+ + 4.000H4(SiO4) - 4.000H2O = Si4O6(OH)6-2 - log_k -15.600 #01FEL/CHO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.56E+1 0E+0 0E+0 0E+0 0E+0 - -- 4.000H+ + 4.000H4(SiO4) - 3.000H2O = Si4O7(OH)6-4 - log_k -39.100 #01FEL/CHO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.91E+1 0E+0 0E+0 0E+0 0E+0 - -- 4.000H+ + 4.000H4(SiO4) - 4.000H2O = Si4O8(OH)4-4 - log_k -39.200 #01FEL/CHO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.92E+1 0E+0 0E+0 0E+0 0E+0 - -- 6.000H+ + 6.000H4(SiO4) - 9.000H2O = Si6O15-6 - log_k -61.800 #01FEL/CHO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.18E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Sm+3 + 1.000CO3-2 = Sm(CO3)+ - log_k 7.800 #95SPA/BRU - delta_h 163.392 #kJ/mol - # Enthalpy of formation: -1203.037 #kJ/mol - -analytic 3.6425E+1 0E+0 -8.53455E+3 0E+0 0E+0 - -1.000Sm+3 + 2.000CO3-2 = Sm(CO3)2- - log_k 12.800 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.28E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Sm+3 + 3.000CO3-2 = Sm(CO3)3-3 - log_k 14.800 #05VER/VIT2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.48E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Sm+3 + 1.000H2(PO4)- = Sm(H2PO4)+2 - log_k 2.350 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.35E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sm+3 + 1.000H+ + 1.000CO3-2 = Sm(HCO3)+2 - log_k 12.430 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.243E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Sm+3 - 1.000H+ + 1.000H2(PO4)- = Sm(HPO4)+ - log_k -1.610 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.61E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sm+3 - 2.000H+ + 2.000H2(PO4)- = Sm(HPO4)2- - log_k -5.020 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.02E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sm+3 + 1.000NO3- = Sm(NO3)+2 - log_k 0.900 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Sm+3 - 1.000H+ + 1.000H2O = Sm(OH)+2 - log_k -7.900 #95SPA/BRU - delta_h 81.304 #kJ/mol - # Enthalpy of formation: -895.725 #kJ/mol - -analytic 6.34383E+0 0E+0 -4.2468E+3 0E+0 0E+0 - -1.000Sm+3 - 2.000H+ + 2.000H2O = Sm(OH)2+ - log_k -15.700 #07NEC/ALT2 - delta_h 145.698 #kJ/mol - # Enthalpy of formation: -1117.161 #kJ/mol - -analytic 9.82516E+0 0E+0 -7.61033E+3 0E+0 0E+0 - -1.000Sm+3 - 3.000H+ + 3.000H2O = Sm(OH)3 - log_k -26.200 #07NEC/ALT2 - delta_h 228.395 #kJ/mol - # Enthalpy of formation: -1320.294 #kJ/mol - -analytic 1.3813E+1 0E+0 -1.19299E+4 0E+0 0E+0 - -1.000Sm+3 - 4.000H+ + 4.000H2O = Sm(OH)4- - log_k -40.700 #07NEC/ALT2 - delta_h 298.594 #kJ/mol - # Enthalpy of formation: -1535.925 #kJ/mol - -analytic 1.16113E+1 0E+0 -1.55966E+4 0E+0 0E+0 - -1.000Sm+3 - 2.000H+ + 1.000H2(PO4)- = Sm(PO4) - log_k -7.460 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -7.46E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sm+3 - 4.000H+ + 2.000H2(PO4)- = Sm(PO4)2-3 - log_k -18.720 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.872E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Sm+3 + 1.000SO4-2 = Sm(SO4)+ - log_k 3.500 #95SPA/BRU - delta_h 16.575 #kJ/mol - # Enthalpy of formation: -1583.964 #kJ/mol - -analytic 6.40381E+0 0E+0 -8.65771E+2 0E+0 0E+0 - -1.000Sm+3 + 2.000SO4-2 = Sm(SO4)2- - log_k 5.200 #95SPA/BRU - delta_h 24.910 #kJ/mol - # Enthalpy of formation: -2484.969 #kJ/mol - -analytic 9.56404E+0 0E+0 -1.30114E+3 0E+0 0E+0 - -1.000Sm+3 + 1.000Br- = SmBr+2 - log_k 0.230 #96FAL/REA - delta_h 17.023 #kJ/mol - # Enthalpy of formation: -795.586 #kJ/mol - -analytic 3.2123E+0 0E+0 -8.89172E+2 0E+0 0E+0 - -1.000Sm+3 + 1.000Cl- = SmCl+2 - log_k 0.720 #Original data 01LUO/BYR and 07LUO/BYR - delta_h 22.277 #kJ/mol - # Enthalpy of formation: -836.002 #kJ/mol - -analytic 4.62276E+0 0E+0 -1.16361E+3 0E+0 0E+0 - -1.000Sm+3 + 1.000F- = SmF+2 - log_k 4.210 #07LUO/BYR - delta_h 24.180 #kJ/mol - # Enthalpy of formation: -1002.369 #kJ/mol - -analytic 8.44615E+0 0E+0 -1.26301E+3 0E+0 0E+0 - -1.000Sm+3 + 2.000F- = SmF2+ - log_k 6.430 #Original data 99SCH/BYR and 04LUO/BYR - delta_h 18.850 #kJ/mol - # Enthalpy of formation: -1343.049 #kJ/mol - -analytic 9.73237E+0 0E+0 -9.84603E+2 0E+0 0E+0 - -1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 - log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 + 1.000Cit-3 = Sn(Cit)- - log_k 8.700 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.7E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 + 2.000Cit-3 = Sn(Cit)2-4 - log_k 11.900 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.19E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 + 1.000Edta-4 = Sn(Edta)-2 - log_k 24.600 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.46E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 + 2.000H+ + 1.000Edta-4 = Sn(H2Edta) - log_k 24.300 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.43E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 + 1.000H+ + 1.000Edta-4 = Sn(HEdta)- - log_k 23.400 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.34E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 + 1.000Nta-3 = Sn(Nta)- - log_k 13.400 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.34E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 - 1.000H+ + 1.000H2O = Sn(OH)+ - log_k -3.530 #12GAM/GAJ - delta_h 18.612 #kJ/mol - # Enthalpy of formation: -276.835 #kJ/mol - -analytic -2.69322E-1 0E+0 -9.72171E+2 0E+0 0E+0 - -1.000Sn+2 - 2.000H+ + 2.000H2O = Sn(OH)2 - log_k -7.680 #12GAM/GAJ - delta_h 40.762 #kJ/mol - # Enthalpy of formation: -540.515 #kJ/mol - -analytic -5.38815E-1 0E+0 -2.12914E+3 0E+0 0E+0 - -1.000Sn+2 - 3.000H+ + 3.000H2O = Sn(OH)3- - log_k -61.190 #13COL/GRI - delta_h 344.633 #kJ/mol - # Enthalpy of formation: -522.474 #kJ/mol - -analytic -8.12979E-1 0E+0 -1.80014E+4 0E+0 0E+0 - -1.000Sn+4 - 4.000H+ + 4.000H2O = Sn(OH)4 - log_k 7.540 - delta_h -49.215 #kJ/mol - # Enthalpy of formation: -1224.035 #kJ/mol - -analytic -1.08209E+0 0E+0 2.57067E+3 0E+0 0E+0 - -1.000Sn+4 - 5.000H+ + 5.000H2O = Sn(OH)5- - log_k -1.060 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.06E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+4 - 6.000H+ + 6.000H2O = Sn(OH)6-2 - log_k -11.130 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.113E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 - 1.000H+ + 1.000Cl- + 1.000H2O = Sn(OH)Cl - log_k -3.100 #52VAN/RHO recalculated in 02HUM/BER - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.1E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 + 1.000Ox-2 = Sn(Ox) - log_k 6.500 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.5E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 + 2.000Ox-2 = Sn(Ox)2-2 - log_k 12.900 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 + 3.000Ox-2 = Sn(Ox)3-4 - log_k 17.100 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.71E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 + 1.000SO4-2 = Sn(SO4) - log_k 3.430 #12GAM/GAJ - delta_h 16.900 #kJ/mol #Suggested but not selected in 12GAM/GAJ - # Enthalpy of formation: -902.057 #kJ/mol - -analytic 6.39075E+0 0E+0 -8.82747E+2 0E+0 0E+0 - -3.000Sn+2 - 4.000H+ + 4.000H2O = Sn3(OH)4+2 - log_k -5.600 #12GAM/GAJ - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.6E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 + 1.000Br- = SnBr+ - log_k 1.330 #12GAM/GAJ - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.33E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 + 2.000Br- = SnBr2 - log_k 1.970 #12GAM/GAJ - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.97E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 + 3.000Br- = SnBr3- - log_k 1.930 #12GAM/GAJ - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.93E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 + 1.000Cl- = SnCl+ - log_k 1.520 #12GAM/GAJ - delta_h 12.700 #kJ/mol #12GAM/GAJ - # Enthalpy of formation: -163.997 #kJ/mol - -analytic 3.74494E+0 0E+0 -6.63366E+2 0E+0 0E+0 - -1.000Sn+2 + 2.000Cl- = SnCl2 - log_k 2.170 #12GAM/GAJ - delta_h 19.700 #kJ/mol #12GAM/GAJ - # Enthalpy of formation: -324.077 #kJ/mol - -analytic 5.62129E+0 0E+0 -1.029E+3 0E+0 0E+0 - -1.000Sn+2 + 3.000Cl- = SnCl3- - log_k 2.130 #12GAM/GAJ - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.13E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 + 4.000Cl- = SnCl4-2 - log_k 2.030 #12GAM/GAJ - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.03E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 + 1.000F- = SnF+ - log_k 5.250 #12GAM/GAJ - delta_h -9.579 #kJ/mol - # Enthalpy of formation: -354.546 #kJ/mol - -analytic 3.57183E+0 0E+0 5.00345E+2 0E+0 0E+0 - -1.000Sn+2 + 2.000F- = SnF2 - log_k 8.890 #12GAM/GAJ - delta_h -9.968 #kJ/mol - # Enthalpy of formation: -690.285 #kJ/mol - -analytic 7.14368E+0 0E+0 5.20664E+2 0E+0 0E+0 - -1.000Sn+2 + 3.000F- = SnF3- - log_k 11.500 #12GAM/GAJ - delta_h -4.478 #kJ/mol - # Enthalpy of formation: -1020.145 #kJ/mol - -analytic 1.07155E+1 0E+0 2.33902E+2 0E+0 0E+0 - -1.000Sn+2 - 1.000H+ + 1.000H2(PO4)- = SnHPO4 - log_k 2.290 #00CIA/IUL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.29E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 + 1.000I- = SnI+ - log_k 1.740 #68HAI/JOH1 recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.74E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 + 2.000I- = SnI2 - log_k 2.690 #68HAI/JOH1 recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.69E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sn+2 - 2.000H+ + 1.000H2(PO4)- = SnPO4- - log_k -1.560 #00CIA/IUL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.56E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 1.000CO3-2 = Sr(CO3) - log_k 2.810 #84BUS/PLU - delta_h 21.824 #kJ/mol - # Enthalpy of formation: -1204.306 #kJ/mol - -analytic 6.6334E+0 0E+0 -1.13995E+3 0E+0 0E+0 - -1.000Sr+2 + 1.000Cit-3 = Sr(Cit)- - log_k 4.240 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.24E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 - 1.000H+ + 2.000Cit-3 + 1.000H2O = Sr(Cit)2(OH)-5 - log_k -1.780 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.78E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 2.000Cit-3 = Sr(Cit)2-4 - log_k 4.840 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.84E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 1.000Cn- = Sr(Cn)+ - log_k 0.710 #estimation NEA87 08/02/95 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7.1E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 2.000Cn- = Sr(Cn)2 - log_k 0.200 #estimation NEA87 08/02/95 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 1.000Edta-4 = Sr(Edta)-2 - log_k 10.300 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.03E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 2.000H+ + 1.000Cit-3 = Sr(H2Cit)+ - log_k 12.460 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.246E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 1.000H2(PO4)- = Sr(H2PO4)+ - log_k 0.830 #97MAR/SMI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.3E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 1.000H+ + 1.000CO3-2 = Sr(HCO3)+ - log_k 11.510 #84BUS/PLUS - delta_h 10.598 #kJ/mol - # Enthalpy of formation: -1215.533 #kJ/mol - -analytic 1.33667E+1 0E+0 -5.53571E+2 0E+0 0E+0 - -1.000Sr+2 + 1.000H+ + 1.000Cit-3 = Sr(HCit) - log_k 9.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 1.000H+ + 1.000Edta-4 = Sr(HEdta)- - log_k 14.700 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.47E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 1.000H+ + 1.000Ox-2 = Sr(HOx)+ - log_k 5.800 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.8E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 2.000H+ + 2.000Ox-2 = Sr(HOx)2 - log_k 10.800 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.08E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 - 1.000H+ + 1.000H2(PO4)- = Sr(HPO4) - log_k -4.700 #97MAR/SMI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.7E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 1.000IO3- = Sr(IO3)+ - log_k 0.330 #estimation NEA87 01/02/95 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.3E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 2.000IO3- = Sr(IO3)2 - log_k -0.550 #estimation NEA87 01/02/95 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.5E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 1.000NH3 = Sr(NH3)+2 - log_k -0.550 #estimation NEA87 08/02/95 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.5E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 1.000NO3- = Sr(NO3)+ - log_k 0.600 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 2.000NO3- = Sr(NO3)2 - log_k 0.310 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.1E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 1.000Nta-3 = Sr(Nta)- - log_k 6.250 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.25E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 - 1.000H+ + 1.000H2O = Sr(OH)+ - log_k -13.290 #76BAE/MES - delta_h 82.609 #kJ/mol - # Enthalpy of formation: -754.12 #kJ/mol - -analytic 1.18245E+0 0E+0 -4.31496E+3 0E+0 0E+0 - -1.000Sr+2 + 1.000Ox-2 = Sr(Ox) - log_k 2.540 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.54E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 2.000Ox-2 = Sr(Ox)2-2 - log_k 3.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 - 2.000H+ + 1.000H2(PO4)- = Sr(PO4)- - log_k -13.560 #96BOU1 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.356E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 1.000Pyrophos-4 = Sr(Pyrophos)-2 - log_k 5.400 #76SMI/MAR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.4E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 1.000S2O3-2 = Sr(S2O3) - log_k 2.040 #76SMI/MAR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.04E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 1.000SO4-2 = Sr(SO4) - log_k 2.300 #06BLA/IGN - delta_h 7.029 #kJ/mol #06BLA/IGN - # Enthalpy of formation: -1453.211 #kJ/mol - -analytic 3.53143E+0 0E+0 -3.6715E+2 0E+0 0E+0 - -2.000Sr+2 - 1.000H+ + 1.000Cit-3 + 1.000H2O = Sr2(Cit)(OH) - log_k 0.380 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.8E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 1.000B(OH)4- = SrB(OH)4+ - log_k 1.550 #80BAS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.55E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 1.000Cl- = SrCl+ - log_k 0.230 #96BOU1 - delta_h 4.924 #kJ/mol - # Enthalpy of formation: -713.054 #kJ/mol - -analytic 1.09265E+0 0E+0 -2.57198E+2 0E+0 0E+0 - -1.000Sr+2 + 1.000F- = SrF+ - log_k 0.300 - delta_h 16.740 #kJ/mol - # Enthalpy of formation: -869.51 #kJ/mol - -analytic 3.23272E+0 0E+0 -8.7439E+2 0E+0 0E+0 - -1.000Sr+2 + 2.000F- = SrF2 - log_k 2.020 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.02E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 1.000I- = SrI+ - log_k 0.140 #estimation NEA87 01/02/95 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.4E-1 0E+0 0E+0 0E+0 0E+0 - -1.000Sr+2 + 2.000I- = SrI2 - log_k -0.040 #estimation NEA87 01/02/95 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4E-2 0E+0 0E+0 0E+0 0E+0 - -1.000TcO(OH)2 + 2.000H+ + 1.000CO3-2 - 1.000H2O = Tc(OH)2CO3 - log_k 19.260 #99RAR/RAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.926E+1 0E+0 0E+0 0E+0 0E+0 - -1.000TcO(OH)2 + 1.000H+ + 1.000CO3-2 = Tc(OH)3CO3- - log_k 10.960 #99RAR/RAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.096E+1 0E+0 0E+0 0E+0 0E+0 - -1.000TcO(OH)2 + 1.000H+ - 1.000H2O + 1.000Acetate- = TcO(OH)(Acetate) - log_k 5.550 #11RIC/GRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.55E+0 0E+0 0E+0 0E+0 0E+0 - -1.000TcO(OH)2 + 1.000H+ + 1.000Edta-4 - 1.000H2O = TcO(OH)(Edta)-3 - log_k 19.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.9E+1 0E+0 0E+0 0E+0 0E+0 - -1.000TcO(OH)2 + 1.000H+ + 1.000Nta-3 - 1.000H2O = TcO(OH)(Nta)-2 - log_k 13.300 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.33E+1 0E+0 0E+0 0E+0 0E+0 - -1.000TcO(OH)2 + 1.000H+ + 2.000Nta-3 - 1.000H2O = TcO(OH)(Nta)2-5 - log_k 11.700 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.17E+1 0E+0 0E+0 0E+0 0E+0 - -1.000TcO(OH)2 + 1.000H+ - 1.000H2O = TcO(OH)+ - log_k 2.790 - delta_h 4.020 #kJ/mol #97NGU/LAN - # Enthalpy of formation: -459.47 #kJ/mol - -analytic 3.49427E+0 0E+0 -2.09979E+2 0E+0 0E+0 - -1.000TcO(OH)2 + 2.000H+ + 1.000Ox-2 - 2.000H2O = TcO(Ox) - log_k 9.800 #06XIA/HES - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.8E+0 0E+0 0E+0 0E+0 0E+0 - -1.000TcO(OH)2 + 2.000H+ + 2.000Ox-2 - 2.000H2O = TcO(Ox)2-2 - log_k 13.660 #06XIA/HES - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.366E+1 0E+0 0E+0 0E+0 0E+0 - -1.000TcO(OH)2 + 2.000H+ - 2.000H2O = TcO+2 - log_k 2.580 #97NGU/LAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.58E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 1.000Acetate- = Th(Acetate)+3 - log_k 5.240 #11RIC/GRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.24E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 2.000Acetate- = Th(Acetate)2+2 - log_k 9.440 #11RIC/GRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.44E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 3.000Acetate- = Th(Acetate)3+ - log_k 12.560 #11RIC/GRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.256E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 4.000Acetate- = Th(Acetate)4 - log_k 14.380 #11RIC/GRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.438E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 5.000Acetate- = Th(Acetate)5- - log_k 15.370 #11RIC/GRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.537E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 5.000CO3-2 = Th(CO3)5-6 - log_k 31.000 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.1E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 1.000Cit-3 = Th(Cit)+ - log_k 16.800 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.68E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 2.000Cit-3 = Th(Cit)2-2 - log_k 25.800 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.58E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 1.000Edta-4 = Th(Edta) - log_k 26.950 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.695E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 1.000H2(PO4)- = Th(H2PO4)+3 - log_k 5.590 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.59E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 2.000H2(PO4)- = Th(H2PO4)2+2 - log_k 10.480 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.048E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 1.000H+ + 2.000H2(PO4)- = Th(H3PO4)(H2PO4)+3 - log_k 9.700 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.7E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 1.000H+ + 1.000H2(PO4)- = Th(H3PO4)+4 - log_k 4.030 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.03E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 1.000H+ + 1.000Edta-4 = Th(HEdta)+ - log_k 28.700 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.87E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 1.000H+ + 1.000Ox-2 = Th(HOx)+3 - log_k 11.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.1E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 2.000H+ + 2.000Ox-2 = Th(HOx)2+2 - log_k 18.130 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.813E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 4.000H+ + 4.000Ox-2 = Th(HOx)4 - log_k 24.300 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.43E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 1.000Malonate-2 = Th(Malonate)+2 - log_k 9.320 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.32E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 2.000Malonate-2 = Th(Malonate)2 - log_k 16.070 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.607E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 3.000Malonate-2 = Th(Malonate)3-2 - log_k 19.630 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.963E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 1.000NO3- = Th(NO3)+3 - log_k 1.300 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.3E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 2.000NO3- = Th(NO3)2+2 - log_k 2.300 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 1.000Nta-3 = Th(Nta)+ - log_k 17.150 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.715E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 - 1.000H+ + 4.000CO3-2 + 1.000H2O = Th(OH)(CO3)4-5 - log_k 21.600 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.16E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 - 1.000H+ + 1.000Edta-4 + 1.000H2O = Th(OH)(Edta)- - log_k 19.500 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.95E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 - 1.000H+ + 1.000Nta-3 + 1.000H2O = Th(OH)(Nta) - log_k 25.200 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.52E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 - 1.000H+ + 1.000H2O = Th(OH)+3 - log_k -2.500 #09RAN/FUG - delta_h 44.200 #kJ/mol #09RAN/FUG - # Enthalpy of formation: -1010.33 #kJ/mol - -analytic 5.2435E+0 0E+0 -2.30872E+3 0E+0 0E+0 - -1.000Th+4 - 2.000H+ + 1.000CO3-2 + 2.000H2O = Th(OH)2(CO3) - log_k 2.500 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.5E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 - 2.000H+ + 2.000CO3-2 + 2.000H2O = Th(OH)2(CO3)2-2 - log_k 8.800 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.8E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 - 2.000H+ + 1.000Nta-3 + 2.000H2O = Th(OH)2(Nta)- - log_k 35.200 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.52E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 - 2.000H+ + 2.000H2O = Th(OH)2+2 - log_k -6.200 #09RAN/FUG - delta_h 85.700 #kJ/mol #09RAN/FUG - # Enthalpy of formation: -1254.66 #kJ/mol - -analytic 8.81397E+0 0E+0 -4.47642E+3 0E+0 0E+0 - -1.000Th+4 - 3.000H+ + 1.000CO3-2 + 3.000H2O = Th(OH)3(CO3)- - log_k -3.700 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.7E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = Th(OH)3(HGlu) - log_k -6.700 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.7E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = Th(OH)3(HIsa) - log_k -5.650 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.65E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = Th(OH)3(HIsa)2- - log_k -4.900 #09RAI/YUI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.9E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 - 3.000H+ + 3.000H2O = Th(OH)3+ - log_k -11.000 #10GRI/RIB - delta_h 125.623 #kJ/mol - # Enthalpy of formation: -1500.554 #kJ/mol - -analytic 1.10082E+1 0E+0 -6.56174E+3 0E+0 0E+0 - -1.000Th+4 - 4.000H+ + 4.000H2O = Th(OH)4 - log_k -17.400 #09RAN/FUG - delta_h 152.688 #kJ/mol - # Enthalpy of formation: -1759.319 #kJ/mol - -analytic 9.34975E+0 0E+0 -7.97544E+3 0E+0 0E+0 - -1.000Th+4 - 4.000H+ + 1.000CO3-2 + 4.000H2O = Th(OH)4(CO3)-2 - log_k -15.600 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.56E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = Th(OH)4(HGlu)- - log_k -11.800 #13COL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.18E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 2.000HGlu- + 4.000H2O - 4.000H+ = Th(OH)4(HGlu)2-2 - log_k -9.900 #13COL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -9.9E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = Th(OH)4(HIsa)- - log_k -13.200 #13COL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.32E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = Th(OH)4(HIsa)2-2 - log_k -10.400 #13COL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.04E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 1.000Ox-2 = Th(Ox)+2 - log_k 9.700 #08SAS/TAK; 09KOB/SAS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.7E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 2.000Ox-2 = Th(Ox)2 - log_k 16.000 #08SAS/TAK; 09KOB/SAS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.6E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 3.000Ox-2 = Th(Ox)3-2 - log_k 22.200 #08SAS/TAK; 09KOB/SAS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.22E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 1.000SO4-2 = Th(SO4)+2 - log_k 6.170 #09RAN/FUG - delta_h 20.920 #kJ/mol #09RAN/FUG - # Enthalpy of formation: -1657.12 #kJ/mol - -analytic 9.83502E+0 0E+0 -1.09273E+3 0E+0 0E+0 - -1.000Th+4 + 2.000SO4-2 = Th(SO4)2 - log_k 9.690 #09RAN/FUG - delta_h 40.380 #kJ/mol #09RAN/FUG - # Enthalpy of formation: -2547 #kJ/mol - -analytic 1.67643E+1 0E+0 -2.10919E+3 0E+0 0E+0 - -1.000Th+4 + 3.000SO4-2 = Th(SO4)3-2 - log_k 10.750 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.075E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 1.000Succinat-2 = Th(Succinat)+2 - log_k 8.490 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.49E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 2.000Succinat-2 = Th(Succinat)2 - log_k 12.920 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.292E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 3.000Succinat-2 = Th(Succinat)3-2 - log_k 16.620 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.662E+1 0E+0 0E+0 0E+0 0E+0 - -2.000Th+4 - 2.000H+ + 2.000H2O = Th2(OH)2+6 - log_k -5.900 #09RAN/FUG - delta_h 58.300 #kJ/mol #09RAN/FUG - # Enthalpy of formation: -2050.76 #kJ/mol - -analytic 4.31371E+0 0E+0 -3.04522E+3 0E+0 0E+0 - -2.000Th+4 - 3.000H+ + 3.000H2O = Th2(OH)3+5 - log_k -6.800 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.8E+0 0E+0 0E+0 0E+0 0E+0 - -2.000Th+4 - 1.000H+ + 1.000Ox-2 + 1.000H2O = Th2(Ox)(OH)+5 - log_k 26.240 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.624E+1 0E+0 0E+0 0E+0 0E+0 - -4.000Th+4 - 12.000H+ + 12.000H2O = Th4(OH)12+4 - log_k -26.600 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.66E+1 0E+0 0E+0 0E+0 0E+0 - -4.000Th+4 - 8.000H+ + 8.000H2O = Th4(OH)8+8 - log_k -20.400 #09RAN/FUG - delta_h 243.000 #kJ/mol #09RAN/FUG - # Enthalpy of formation: -5118.44 #kJ/mol - -analytic 2.21717E+1 0E+0 -1.26928E+4 0E+0 0E+0 - -6.000Th+4 - 14.000H+ + 14.000H2O = Th6(OH)14+10 - log_k -36.800 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.68E+1 0E+0 0E+0 0E+0 0E+0 - -6.000Th+4 - 15.000H+ + 15.000H2O = Th6(OH)15+9 - log_k -36.800 #09RAN/FUG - delta_h 472.800 #kJ/mol #09RAN/FUG - # Enthalpy of formation: -8426.85 #kJ/mol - -analytic 4.60309E+1 0E+0 -2.4696E+4 0E+0 0E+0 - -1.000Th+4 + 1.000Cl- = ThCl+3 - log_k 1.700 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.7E+0 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 1.000F- = ThF+3 - log_k 8.870 #09RAN/FUG - delta_h -0.400 #kJ/mol #09RAN/FUG - # Enthalpy of formation: -1104.45 #kJ/mol - -analytic 8.79992E+0 0E+0 2.08934E+1 0E+0 0E+0 - -1.000Th+4 + 2.000F- = ThF2+2 - log_k 15.630 #09RAN/FUG - delta_h -3.300 #kJ/mol #09RAN/FUG - # Enthalpy of formation: -1442.7 #kJ/mol - -analytic 1.50519E+1 0E+0 1.72371E+2 0E+0 0E+0 - -1.000Th+4 + 3.000F- = ThF3+ - log_k 20.670 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.067E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Th+4 + 4.000F- = ThF4 - log_k 25.580 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.558E+1 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 + 1.000Acetate- = U(Acetate)+3 - log_k 5.640 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.64E+0 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 + 2.000Acetate- = U(Acetate)2+2 - log_k 9.810 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.81E+0 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 + 4.000CO3-2 = U(CO3)4-4 - log_k 35.120 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.512E+1 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 + 5.000CO3-2 = U(CO3)5-6 - log_k 34.000 #03GUI/FAN - delta_h -20.000 #kJ/mol #03GUI/FAN - # Enthalpy of formation: -3987.35 #kJ/mol - -analytic 3.04962E+1 0E+0 1.04467E+3 0E+0 0E+0 - -1.000U+4 + 1.000Edta-4 = U(Edta) - log_k 29.500 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.95E+1 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 + 1.000NO3- = U(NO3)+3 - log_k 1.470 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.47E+0 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 + 2.000NO3- = U(NO3)2+2 - log_k 2.300 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.3E+0 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 + 1.000Nta-3 = U(Nta)+ - log_k 20.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2E+1 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 - 1.000H+ + 1.000Edta-4 + 1.000H2O = U(OH)(Edta)- - log_k 24.600 #63ERM/KRO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.46E+1 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 - 1.000H+ + 1.000H2O = U(OH)+3 - log_k -0.540 #92GRE/FUG - delta_h 46.910 #kJ/mol - # Enthalpy of formation: -830.12 #kJ/mol - -analytic 7.67827E+0 0E+0 -2.45028E+3 0E+0 0E+0 - -1.000U+4 - 2.000H+ + 1.000Edta-4 + 2.000H2O = U(OH)2(Edta)-2 - log_k 16.500 #63ERM/KRO - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.65E+1 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 - 2.000H+ + 2.000H2O = U(OH)2+2 - log_k -1.100 #01NEC/KIM - delta_h 59.974 #kJ/mol - # Enthalpy of formation: -1102.886 #kJ/mol - -analytic 9.40698E+0 0E+0 -3.13266E+3 0E+0 0E+0 - -1.000U+4 - 3.000H+ + 1.000HGlu- + 3.000H2O = U(OH)3(HGlu) - log_k 0.290 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.9E-1 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 - 3.000H+ + 1.000HIsa- + 3.000H2O = U(OH)3(HIsa) - log_k 0.290 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.9E-1 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 - 3.000H+ + 2.000HIsa- + 3.000H2O = U(OH)3(HIsa)2- - log_k 2.400 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.4E+0 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 - 3.000H+ + 3.000H2O = U(OH)3+ - log_k -4.700 #01NEC/KIM - delta_h 82.944 #kJ/mol - # Enthalpy of formation: -1365.746 #kJ/mol - -analytic 9.83114E+0 0E+0 -4.33246E+3 0E+0 0E+0 - -1.000U+4 - 4.000H+ + 4.000H2O = U(OH)4 - log_k -10.000 #03GUI/FAN - delta_h 109.881 #kJ/mol - # Enthalpy of formation: -1624.639 #kJ/mol - -analytic 9.2503E+0 0E+0 -5.73948E+3 0E+0 0E+0 - -1.000U+4 - 4.000H+ + 1.000HGlu- + 4.000H2O = U(OH)4(HGlu)- - log_k -5.940 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.94E+0 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 - 4.000H+ + 1.000HIsa- + 4.000H2O = U(OH)4(HIsa)- - log_k -6.700 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.7E+0 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 - 4.000H+ + 2.000HIsa- + 4.000H2O = U(OH)4(HIsa)2-2 - log_k -5.100 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.1E+0 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 + 2.000Ox-2 = U(Ox)2 - log_k 18.630 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.863E+1 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 + 3.000Ox-2 = U(Ox)3-2 - log_k 24.190 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.419E+1 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 + 1.000SO4-2 = U(SO4)+2 - log_k 6.580 #92GRE/FUG - delta_h 8.000 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -1492.54 #kJ/mol - -analytic 7.98154E+0 0E+0 -4.17868E+2 0E+0 0E+0 - -1.000U+4 + 2.000SO4-2 = U(SO4)2 - log_k 10.510 #92GRE/FUG - delta_h 32.700 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -2377.18 #kJ/mol - -analytic 1.62388E+1 0E+0 -1.70804E+3 0E+0 0E+0 - -1.000U+4 + 1.000Br- = UBr+3 - log_k 1.460 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.46E+0 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 + 1.000Cl- = UCl+3 - log_k 1.720 #92GRE/FUG - delta_h -19.000 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -777.28 #kJ/mol - -analytic -1.60865E+0 0E+0 9.92438E+2 0E+0 0E+0 - -1.000U+4 + 1.000F- = UF+3 - log_k 9.420 #03GUI/FAN - delta_h -5.600 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -932.15 #kJ/mol - -analytic 8.43892E+0 0E+0 2.92508E+2 0E+0 0E+0 - -1.000U+4 + 2.000F- = UF2+2 - log_k 16.560 #03GUI/FAN - delta_h -3.500 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -1265.4 #kJ/mol - -analytic 1.59468E+1 0E+0 1.82817E+2 0E+0 0E+0 - -1.000U+4 + 3.000F- = UF3+ - log_k 21.890 #03GUI/FAN - delta_h 0.500 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -1596.75 #kJ/mol - -analytic 2.19776E+1 0E+0 -2.61168E+1 0E+0 0E+0 - -1.000U+4 + 4.000F- = UF4 - log_k 26.340 #03GUI/FAN - delta_h -8.429 #kJ/mol - # Enthalpy of formation: -1941.029 #kJ/mol - -analytic 2.48633E+1 0E+0 4.40277E+2 0E+0 0E+0 - -1.000U+4 + 5.000F- = UF5- - log_k 27.730 #03GUI/FAN - delta_h -11.624 #kJ/mol - # Enthalpy of formation: -2279.574 #kJ/mol - -analytic 2.56936E+1 0E+0 6.07163E+2 0E+0 0E+0 - -1.000U+4 + 6.000F- = UF6-2 - log_k 29.800 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.98E+1 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 + 1.000I- = UI+3 - log_k 1.250 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.25E+0 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 1.000Acetate- = UO2(Acetate)+ - log_k 3.020 #11RIC/GRI - delta_h -35.366 #kJ/mol - # Enthalpy of formation: -1540.376 #kJ/mol - -analytic -3.17585E+0 0E+0 1.84729E+3 0E+0 0E+0 - -1.000UO2+2 + 2.000Acetate- = UO2(Acetate)2 - log_k 5.200 #11RIC/GRI - delta_h -34.958 #kJ/mol - # Enthalpy of formation: -2025.978 #kJ/mol - -analytic -9.2437E-1 0E+0 1.82598E+3 0E+0 0E+0 - -1.000UO2+2 + 3.000Acetate- = UO2(Acetate)3- - log_k 7.030 #11RIC/GRI - delta_h -45.947 #kJ/mol - # Enthalpy of formation: -2522.977 #kJ/mol - -analytic -1.01956E+0 0E+0 2.39998E+3 0E+0 0E+0 - -1.000UO2+2 + 1.000CO3-2 = UO2(CO3) - log_k 9.940 #03GUI/FAN - delta_h 5.000 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -1689.23 #kJ/mol - -analytic 1.0816E+1 0E+0 -2.61168E+2 0E+0 0E+0 - -1.000UO2+2 + 2.000CO3-2 = UO2(CO3)2-2 - log_k 16.610 #03GUI/FAN - delta_h 18.500 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -2350.96 #kJ/mol - -analytic 1.98511E+1 0E+0 -9.66321E+2 0E+0 0E+0 - -1.000UO2+2 + 3.000CO3-2 = UO2(CO3)3-4 - log_k 21.840 #03GUI/FAN - delta_h -39.200 #kJ/mol - # Enthalpy of formation: -3083.89 #kJ/mol - -analytic 1.49725E+1 0E+0 2.04756E+3 0E+0 0E+0 - -1.000UO2+ + 3.000CO3-2 = UO2(CO3)3-5 - log_k 6.950 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.95E+0 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 1.000Cit-3 = UO2(Cit)- - log_k 8.960 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.96E+0 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 1.000Edta-4 = UO2(Edta)-2 - log_k 13.700 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.37E+1 0E+0 0E+0 0E+0 0E+0 - -1.000AsO4-3 + 1.000UO2+2 + 2.000H+ = UO2(H2AsO4)+ - log_k 21.960 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.196E+1 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 4.000H+ + 2.000AsO4-3 = UO2(H2AsO4)2 - log_k 41.530 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.153E+1 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 1.000H+ + 2.000H2(PO4)- = UO2(H2PO4)(H3PO4)+ - log_k 5.930 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.93E+0 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 1.000H2(PO4)- = UO2(H2PO4)+ - log_k 3.260 #92GRE/FUG - delta_h -15.340 #kJ/mol - # Enthalpy of formation: -2336.94 #kJ/mol - -analytic 5.72551E-1 0E+0 8.01263E+2 0E+0 0E+0 - -1.000UO2+2 + 2.000H2(PO4)- = UO2(H2PO4)2 - log_k 4.920 #92GRE/FUG - delta_h -51.871 #kJ/mol - # Enthalpy of formation: -6902.925 #kJ/mol - -analytic -4.1674E+0 0E+0 2.70941E+3 0E+0 0E+0 - -1.000UO2+2 + 1.000H+ + 1.000H2(PO4)- = UO2(H3PO4)+2 - log_k 2.900 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.9E+0 0E+0 0E+0 0E+0 0E+0 - -1.000AsO4-3 + 1.000UO2+2 + 1.000H+ = UO2(HAsO4) - log_k 18.760 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.876E+1 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 1.000H+ + 1.000Cit-3 = UO2(HCit) - log_k 11.360 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.136E+1 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 1.000H+ + 1.000Edta-4 = UO2(HEdta)- - log_k 19.610 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.961E+1 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 1.000HIsa- = UO2(HIsa)+ - log_k 3.700 #04RAO/GAR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.7E+0 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 2.000HIsa- = UO2(HIsa)2 - log_k 6.600 #04RAO/GAR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.6E+0 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 3.000HIsa- = UO2(HIsa)3- - log_k 8.500 #04RAO/GAR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.5E+0 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 1.000H+ + 1.000Nta-3 = UO2(HNta) - log_k 9.000 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9E+0 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 - 1.000H+ + 1.000H2(PO4)- = UO2(HPO4) - log_k 0.030 #92GRE/FUG - delta_h 2.795 #kJ/mol - # Enthalpy of formation: -4408.507 #kJ/mol - -analytic 5.19662E-1 0E+0 -1.45993E+2 0E+0 0E+0 - -1.000UO2+2 + 2.000I- + 3.000O2 = UO2(IO3)2 - log_k 38.400 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.84E+1 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 1.000NO3- = UO2(NO3)+ - log_k 0.100 #08RAO/TIA - delta_h 3.900 #kJ/mol #08RAO/TIA - # Enthalpy of formation: -1221.95 #kJ/mol - -analytic 7.8325E-1 0E+0 -2.03711E+2 0E+0 0E+0 - -1.000UO2+2 + 1.000Nta-3 = UO2(Nta)- - log_k 10.800 #95AKR/BOU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.08E+1 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 - 1.000H+ + 1.000Ox-2 + 1.000H2O = UO2(OH)(Ox)- - log_k 0.630 #56GRI/PTI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.3E-1 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 - 1.000H+ + 1.000H2O = UO2(OH)+ - log_k -5.250 #03GUI/FAN - delta_h 43.458 #kJ/mol - # Enthalpy of formation: -1261.372 #kJ/mol - -analytic 2.3635E+0 0E+0 -2.26997E+3 0E+0 0E+0 - -1.000UO2+2 - 2.000H+ + 2.000H2O = UO2(OH)2 - log_k -12.150 #03GUI/FAN - delta_h 111.160 #kJ/mol - # Enthalpy of formation: -1479.5 #kJ/mol #82WAG/EVA - -analytic 7.32437E+0 0E+0 -5.80628E+3 0E+0 0E+0 - -1.000UO2+2 - 3.000H+ + 3.000H2O = UO2(OH)3- - log_k -20.250 #03GUI/FAN - delta_h 148.060 #kJ/mol #Estimated by linear correlations - # Enthalpy of formation: -1728.43 #kJ/mol - -analytic 5.68896E+0 0E+0 -7.7337E+3 0E+0 0E+0 - -1.000UO2+2 - 4.000H+ + 1.000HIsa- + 4.000H2O = UO2(OH)4(HIsa)-3 - log_k -28.100 #06GAO/MON - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.81E+1 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 - 4.000H+ + 4.000H2O = UO2(OH)4-2 - log_k -32.400 #03GUI/FAN - delta_h 156.138 #kJ/mol - # Enthalpy of formation: -2006.182 #kJ/mol - -analytic -5.04584E+0 0E+0 -8.15564E+3 0E+0 0E+0 - -1.000UO2+2 + 1.000Ox-2 = UO2(Ox) - log_k 7.130 #05HUM/AND - delta_h 25.360 #kJ/mol - # Enthalpy of formation: -1824.3 #kJ/mol #05HUM/AND - -analytic 1.15729E+1 0E+0 -1.32464E+3 0E+0 0E+0 - -1.000UO2+2 + 2.000Ox-2 = UO2(Ox)2-2 - log_k 11.650 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.165E+1 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 3.000Ox-2 = UO2(Ox)3-4 - log_k 13.800 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.38E+1 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 - 2.000H+ + 1.000H2(PO4)- = UO2(PO4)- - log_k -6.330 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.33E+0 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 1.000Phthalat-2 = UO2(Phthalat) - log_k 5.560 #11GRI/COL3 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.56E+0 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 1.000S2O3-2 = UO2(S2O3) - log_k 2.800 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.8E+0 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 1.000SO3-2 = UO2(SO3) - log_k 6.600 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.6E+0 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 1.000SO4-2 = UO2(SO4) - log_k 3.150 #03GUI/FAN - delta_h 19.500 #kJ/mol #03GUI/FAN - # Enthalpy of formation: -1908.84 #kJ/mol - -analytic 6.56625E+0 0E+0 -1.01855E+3 0E+0 0E+0 - -1.000UO2+2 + 2.000SO4-2 = UO2(SO4)2-2 - log_k 4.140 #03GUI/FAN - delta_h 35.100 #kJ/mol #03GUI/FAN - # Enthalpy of formation: -2802.58 #kJ/mol - -analytic 1.02892E+1 0E+0 -1.8334E+3 0E+0 0E+0 - -1.000UO2+2 + 3.000SO4-2 = UO2(SO4)3-4 - log_k 3.020 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.02E+0 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 1.000SeO4-2 = UO2(SeO4) - log_k 2.740 #05OLI/NOL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.74E+0 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 2.000SeO4-2 = UO2(SeO4)2-2 - log_k 3.100 #99DJO/PIZ recalculated in 05OLI/NOL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.1E+0 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 1.000Succinat-2 = UO2(Succinat) - log_k 5.280 #13GRI/CAM - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.28E+0 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 1.000Br- = UO2Br+ - log_k 0.220 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.2E-1 0E+0 0E+0 0E+0 0E+0 - -1.000UO2+2 + 1.000Br- + 1.500O2 = UO2BrO3+ - log_k -16.570 #92GRE/FUG - delta_h 73.011 #kJ/mol - # Enthalpy of formation: -1085.6 #kJ/mol - -analytic -3.77904E+0 0E+0 -3.81362E+3 0E+0 0E+0 - -1.000UO2+2 + 1.000Cl- = UO2Cl+ - log_k 0.170 #92GRE/FUG - delta_h 8.000 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -1178.08 #kJ/mol - -analytic 1.57154E+0 0E+0 -4.17868E+2 0E+0 0E+0 - -1.000UO2+2 + 2.000Cl- = UO2Cl2 - log_k -1.100 #92GRE/FUG - delta_h 15.000 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -1338.16 #kJ/mol - -analytic 1.52788E+0 0E+0 -7.83503E+2 0E+0 0E+0 - -1.000UO2+2 + 1.000Cl- + 1.500O2 = UO2ClO3+ - log_k -16.770 #92GRE/FUG - delta_h 77.381 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -1126.9 #kJ/mol - -analytic -3.21345E+0 0E+0 -4.04189E+3 0E+0 0E+0 - -1.000UO2+2 + 1.000F- = UO2F+ - log_k 5.160 #03GUI/FAN - delta_h 1.700 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -1352.65 #kJ/mol - -analytic 5.45783E+0 0E+0 -8.87971E+1 0E+0 0E+0 - -1.000UO2+2 + 2.000F- = UO2F2 - log_k 8.830 #03GUI/FAN - delta_h 2.100 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -1687.6 #kJ/mol - -analytic 9.1979E+0 0E+0 -1.0969E+2 0E+0 0E+0 - -1.000UO2+2 + 3.000F- = UO2F3- - log_k 10.900 #03GUI/FAN - delta_h 2.350 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -2022.7 #kJ/mol - -analytic 1.13117E+1 0E+0 -1.22749E+2 0E+0 0E+0 - -1.000UO2+2 + 4.000F- = UO2F4-2 - log_k 11.840 #03GUI/FAN - delta_h 0.290 #kJ/mol #92GRE/FUG - # Enthalpy of formation: -2360.11 #kJ/mol - -analytic 1.18908E+1 0E+0 -1.51477E+1 0E+0 0E+0 - -1.000UO2+2 + 1.000I- + 1.500O2 = UO2IO3+ - log_k 19.410 #92GRE/FUG - delta_h -134.919 #kJ/mol - # Enthalpy of formation: -1228.9 #kJ/mol - -analytic -4.22676E+0 0E+0 7.0473E+3 0E+0 0E+0 - -1.000UO2+2 - 1.000H+ + 1.000H4(SiO4) = UO2SiO(OH)3+ - log_k -1.840 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.84E+0 0E+0 0E+0 0E+0 0E+0 - -1.000U+4 + 1.000Ox-2 = UOx+2 - log_k 10.670 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.067E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Zn+2 + 1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 = Zn(SeCn)+ - log_k 57.230 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.723E+1 0E+0 0E+0 0E+0 0E+0 - -1.000Zn+2 + 2.000H+ + 2.000Cn- + 2.000HSe- - 2.000H2O + 1.000O2 = Zn(SeCn)2 - log_k 113.710 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.1371E+2 0E+0 0E+0 0E+0 0E+0 - -1.000Zn+2 + 1.000SeO4-2 = Zn(SeO4) - log_k 2.160 #05OLI/NOL - delta_h 4.600 #kJ/mol #05OLI/NOL - # Enthalpy of formation: -752.29 #kJ/mol - -analytic 2.96588E+0 0E+0 -2.40274E+2 0E+0 0E+0 - -4.000CO3-2 + 1.000Zr+4 = Zr(CO3)4-4 - log_k 42.900 #05BRO/CUR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.29E+1 0E+0 0E+0 0E+0 0E+0 - -2.000NO3- + 1.000Zr+4 = Zr(NO3)2+2 - log_k 2.640 #05BRO/CUR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.64E+0 0E+0 0E+0 0E+0 0E+0 - -- 1.000H+ + 1.000Zr+4 + 1.000H2O = Zr(OH)+3 - log_k 0.320 #05BRO/CUR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.2E-1 0E+0 0E+0 0E+0 0E+0 - -- 2.000H+ + 1.000Zr+4 + 2.000H2O = Zr(OH)2+2 - log_k 0.980 #05BRO/CUR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.8E-1 0E+0 0E+0 0E+0 0E+0 - -- 4.000H+ + 1.000Zr+4 + 4.000H2O = Zr(OH)4 - log_k -2.190 #05BRO/CUR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.19E+0 0E+0 0E+0 0E+0 0E+0 - -- 6.000H+ + 1.000Zr+4 + 6.000H2O = Zr(OH)6-2 - log_k -29.000 #05BRO/CUR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.9E+1 0E+0 0E+0 0E+0 0E+0 - -2.000SO4-2 + 1.000Zr+4 = Zr(SO4)2 - log_k 11.540 #05BRO/CUR - delta_h 67.380 #kJ/mol - # Enthalpy of formation: -2359.8 #kJ/mol #05BRO/CUR - -analytic 2.33445E+1 0E+0 -3.5195E+3 0E+0 0E+0 - -3.000SO4-2 + 1.000Zr+4 = Zr(SO4)3-2 - log_k 14.300 #05BRO/CUR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.43E+1 0E+0 0E+0 0E+0 0E+0 - -- 4.000H+ + 3.000Zr+4 + 4.000H2O = Zr3(OH)4+8 - log_k 0.400 #05BRO/CUR - delta_h -1.980 #kJ/mol - # Enthalpy of formation: -2970.8 #kJ/mol #05BRO/CUR - -analytic 5.31194E-2 0E+0 1.03422E+2 0E+0 0E+0 - -- 15.000H+ + 4.000Zr+4 + 15.000H2O = Zr4(OH)15+ - log_k 12.580 #05BRO/CUR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.258E+1 0E+0 0E+0 0E+0 0E+0 - -- 16.000H+ + 4.000Zr+4 + 16.000H2O = Zr4(OH)16 - log_k 8.390 #05BRO/CUR - delta_h 301.120 #kJ/mol - # Enthalpy of formation: -6706.16 #kJ/mol #05BRO/CUR - -analytic 6.11439E+1 0E+0 -1.57286E+4 0E+0 0E+0 - -1.000Cl- + 1.000Zr+4 = ZrCl+3 - log_k 1.590 #05BRO/CUR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.59E+0 0E+0 0E+0 0E+0 0E+0 - -2.000Cl- + 1.000Zr+4 = ZrCl2+2 - log_k 2.170 #05BRO/CUR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.17E+0 0E+0 0E+0 0E+0 0E+0 - -1.000F- + 1.000Zr+4 = ZrF+3 - log_k 10.120 #05BRO/CUR - delta_h -17.500 #kJ/mol #05BRO/CUR - # Enthalpy of formation: -961.35 #kJ/mol - -analytic 7.05414E+0 0E+0 9.14087E+2 0E+0 0E+0 - -2.000F- + 1.000Zr+4 = ZrF2+2 - log_k 18.550 #05BRO/CUR - delta_h -16.800 #kJ/mol #05BRO/CUR - # Enthalpy of formation: -1296 #kJ/mol - -analytic 1.56068E+1 0E+0 8.77524E+2 0E+0 0E+0 - -3.000F- + 1.000Zr+4 = ZrF3+ - log_k 24.720 #05BRO/CUR - delta_h -11.200 #kJ/mol #05BRO/CUR - # Enthalpy of formation: -1625.75 #kJ/mol - -analytic 2.27578E+1 0E+0 5.85016E+2 0E+0 0E+0 - -4.000F- + 1.000Zr+4 = ZrF4 - log_k 30.110 #05BRO/CUR - delta_h -22.000 #kJ/mol #05BRO/CUR - # Enthalpy of formation: -1971.9 #kJ/mol - -analytic 2.62558E+1 0E+0 1.14914E+3 0E+0 0E+0 - -5.000F- + 1.000Zr+4 = ZrF5- - log_k 34.600 #05BRO/CUR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.46E+1 0E+0 0E+0 0E+0 0E+0 - -6.000F- + 1.000Zr+4 = ZrF6-2 - log_k 38.110 #05BRO/CUR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.811E+1 0E+0 0E+0 0E+0 0E+0 - -1.000NO3- + 1.000Zr+4 = ZrNO3+3 - log_k 1.590 #05BRO/CUR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.59E+0 0E+0 0E+0 0E+0 0E+0 - -1.000SO4-2 + 1.000Zr+4 = ZrSO4+2 - log_k 7.040 #05BRO/CUR - delta_h 36.940 #kJ/mol - # Enthalpy of formation: -1480.9 #kJ/mol #05BRO/CUR - -analytic 1.35116E+1 0E+0 -1.92951E+3 0E+0 0E+0 - - ++1.000Acetate- = Acetate- + log_k +0.00 +# Enthalpy of formation: -486.010 kJ/mol 82WAG/EVA + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Adipate-2 = Adipate-2 + log_k +0.00 + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ag+ = Ag+ + log_k +0.00 +# Enthalpy of formation: +105.790 kJ/mol 95SIL/BID + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Al+3 = Al+3 + log_k +0.00 +# Enthalpy of formation: -538.400 kJ/mol 95POK/HEL + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Am+3 = Am+3 + log_k +0.00 +# Enthalpy of formation: -616.700 kJ/mol 95SIL/BID + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000AsO4-3 = AsO4-3 + log_k +0.00 +# Enthalpy of formation: -888.140 kJ/mol 09RAN/FUG + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000B(OH)4- = B(OH)4- + log_k +0.00 +# Enthalpy of formation: -1345.116 kJ/mol 99RAR/RAN + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ba+2 = Ba+2 + log_k +0.00 +# Enthalpy of formation: -534.800 kJ/mol 95SIL/BID + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Be+2 = Be+2 + log_k +0.00 +# Enthalpy of formation: -382.800 kJ/mol 89COX/WAG + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Br- = Br- + log_k +0.00 +# Enthalpy of formation: -121.410 kJ/mol 95SIL/BID + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 = Ca+2 + log_k +0.00 +# Enthalpy of formation: -543.000 kJ/mol 89COX/WAG + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Cd+2 = Cd+2 + log_k +0.00 +# Enthalpy of formation: -75.920 kJ/mol 89COX/WAG + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Cit-3 = Cit-3 + log_k +0.00 +# Enthalpy of formation: -1519.920 kJ/mol 05HUM/AND + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Cl- = Cl- + log_k +0.00 +# Enthalpy of formation: -167.080 kJ/mol 89COX/WAG + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Cm+3 = Cm+3 + log_k +0.00 +# Enthalpy of formation: -615.000 kJ/mol 01KON2 + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Co+2 = Co+2 + log_k +0.00 +# Enthalpy of formation: -57.600 kJ/mol 98PLY/ZHA1 + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000CO3-2 = CO3-2 + log_k +0.00 +# Enthalpy of formation: -675.230 kJ/mol 89COX/WAG + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000CrO4-2 = CrO4-2 + log_k +0.00 +# Enthalpy of formation: -879.000 kJ/mol + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Cs+ = Cs+ + log_k +0.00 +# Enthalpy of formation: -258.000 kJ/mol 95SIL/BID + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Cu+2 = Cu+2 + log_k +0.00 +# Enthalpy of formation: +64.900 kJ/mol 92GRE/FUG + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000e- = e- + log_k +0.00 +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Edta-4 = Edta-4 + log_k +0.00 +# Enthalpy of formation: -1704.800 kJ/mol 05HUM/AND + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Eu+3 = Eu+3 + log_k +0.00 +# Enthalpy of formation: -605.325 kJ/mol + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000F- = F- + log_k +0.00 +# Enthalpy of formation: -335.350 kJ/mol 95SIL/BID + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+2 = Fe+2 + log_k +0.00 +# Enthalpy of formation: -90.295 kJ/mol 13LEM/BER + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000H+ = H+ + log_k +0.00 +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000H2(PO4)- = H2(PO4)- + log_k +0.00 +# Enthalpy of formation: -1302.600 kJ/mol 89COX/WAG + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000H2O = H2O + log_k +0.00 +# Enthalpy of formation: -285.830 kJ/mol 89COX/WAG + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000H4(SiO4) = H4(SiO4) + log_k +0.00 +# Enthalpy of formation: -1461.194 kJ/mol + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Hf+4 = Hf+4 + log_k +0.00 +# Enthalpy of formation: -628.910 kJ/mol 99VAS/LYT + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Hg+2 = Hg+2 + log_k +0.00 +# Enthalpy of formation: +170.210 kJ/mol 89COX/WAG + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000HGlu- = HGlu- + log_k +0.00 + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000HIsa- = HIsa- + log_k +0.00 + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ho+3 = Ho+3 + log_k +0.00 +# Enthalpy of formation: -707.042 kJ/mol + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000I- = I- + log_k +0.00 +# Enthalpy of formation: -56.780 kJ/mol 92GRE/FUG + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000K+ = K+ + log_k +0.00 +# Enthalpy of formation: -252.140 kJ/mol 89COX/WAG + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Li+ = Li+ + log_k +0.00 +# Enthalpy of formation: -278.470 kJ/mol 92GRE/FUG + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Malonate-2 = Malonate-2 + log_k +0.00 + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mg+2 = Mg+2 + log_k +0.00 +# Enthalpy of formation: -467.000 kJ/mol 89COX/WAG + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mn+2 = Mn+2 + log_k +0.00 +# Enthalpy of formation: -220.800 kJ/mol 95ROB/HEM + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000MoO4-2 = MoO4-2 + log_k +0.00 +# Enthalpy of formation: -997.000 kJ/mol 74OHA + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Na+ = Na+ + log_k +0.00 +# Enthalpy of formation: -240.340 kJ/mol 92GRE/FUG (89COX/WAG) + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Nb(OH)6- = Nb(OH)6- + log_k +0.00 +# Enthalpy of formation: -1925.658 kJ/mol + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ni+2 = Ni+2 + log_k +0.00 +# Enthalpy of formation: -55.012 kJ/mol 05GAM/BUG + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000NO3- = NO3- + log_k +0.00 +# Enthalpy of formation: -206.850 kJ/mol 92GRE/FUG + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000NpO2+2 = NpO2+2 + log_k +0.00 +# Enthalpy of formation: -860.733 kJ/mol 01LEM/FUG + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Nta-3 = Nta-3 + log_k +0.00 + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ox-2 = Ox-2 + log_k +0.00 +# Enthalpy of formation: -830.660 kJ/mol 05HUM/AND + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pa+4 = Pa+4 + log_k +0.00 +# Enthalpy of formation: -620.000 kJ/mol 85BAR/PAR + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pb+2 = Pb+2 + log_k +0.00 +# Enthalpy of formation: +0.920 kJ/mol 89COX/WAG + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pd+2 = Pd+2 + log_k +0.00 +# Enthalpy of formation: +189.889 kJ/mol + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Phthalat-2 = Phthalat-2 + log_k +0.00 + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000PuO2+2 = PuO2+2 + log_k +0.00 +# Enthalpy of formation: -822.036 kJ/mol 01LEM/FUG + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pyrophos-4 = Pyrophos-4 + log_k +0.00 + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ra+2 = Ra+2 + log_k +0.00 +# Enthalpy of formation: -528.025 kJ/mol + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Rb+ = Rb+ + log_k +0.00 +# Enthalpy of formation: -251.120 kJ/mol 92GRE/FUG + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sb(OH)3 = Sb(OH)3 + log_k +0.00 +# Enthalpy of formation: -773.893 kJ/mol + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000SeO4-2 = SeO4-2 + log_k +0.00 +# Enthalpy of formation: -603.500 kJ/mol 05OLI/NOL + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sm+3 = Sm+3 + log_k +0.00 +# Enthalpy of formation: -691.198 kJ/mol + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sn+2 = Sn+2 + log_k +0.00 +# Enthalpy of formation: -9.617 kJ/mol 12GAM/GAJ + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000SO4-2 = SO4-2 + log_k +0.00 +# Enthalpy of formation: -909.340 kJ/mol 89COX/WAG + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sr+2 = Sr+2 + log_k +0.00 +# Enthalpy of formation: -550.900 kJ/mol 84BUS/PLUS + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Suberate-2 = Suberate-2 + log_k +0.00 + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Succinat-2 = Succinat-2 + log_k +0.00 + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000TcO(OH)2 = TcO(OH)2 + log_k +0.00 +# Enthalpy of formation: -749.243 kJ/mol + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 = Th+4 + log_k +0.00 +# Enthalpy of formation: -768.700 kJ/mol 09RAN/FUG + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 = UO2+2 + log_k +0.00 +# Enthalpy of formation: -1019.000 kJ/mol 92GRE/FUG + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Zn+2 = Zn+2 + log_k +0.00 +# Enthalpy of formation: -153.390 kJ/mol 92GRE/FUG + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Zr+4 = Zr+4 + log_k +0.00 +# Enthalpy of formation: -608.500 kJ/mol 05BRO/CUR + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Am+3 +1.000e- = Am+2 + log_k -38.88 #95SIL/BID + delta_h +262.076 #kJ/mol +# Enthalpy of formation: -354.624 kJ/mol + -analytic 70.33744E-1 00.00000E+0 -13.68918E+3 00.00000E+0 00.00000E+0 + ++1.000Am+3 -1.000e- = Am+4 + log_k -44.21 + delta_h +210.700 #kJ/mol +# Enthalpy of formation: -406.000 kJ/mol 95SIL/BID + -analytic -72.96945E-1 00.00000E+0 -11.00563E+3 00.00000E+0 00.00000E+0 + +-4.000H+ +1.000Am+3 -2.000e- +2.000H2O = AmO2+ + log_k -58.37 + delta_h +384.100 #kJ/mol 95SIL/BID +# Enthalpy of formation: -804.260 kJ/mol + -analytic 89.21431E-1 00.00000E+0 -20.06294E+3 00.00000E+0 00.00000E+0 + +-4.000H+ +1.000Am+3 -3.000e- +2.000H2O = AmO2+2 + log_k -85.35 + delta_h +537.600 #kJ/mol 95SIL/BID +# Enthalpy of formation: -650.760 kJ/mol + -analytic 88.33477E-1 00.00000E+0 -28.08080E+3 00.00000E+0 00.00000E+0 + ++10.000H+ +8.000e- +1.000CO3-2 -3.000H2O = CH4 + log_k +37.93 + delta_h -270.166 #kJ/mol +# Enthalpy of formation: -87.906 kJ/mol 01SCH/SHO + -analytic -94.01051E-1 00.00000E+0 14.11175E+3 00.00000E+0 00.00000E+0 + ++8.000H+ +4.000e- +1.000CrO4-2 -4.000H2O = Cr+2 + log_k +67.22 #04CHI + delta_h -421.933 #kJ/mol +# Enthalpy of formation: -157.614 kJ/mol + -analytic -66.99489E-1 00.00000E+0 22.03910E+3 00.00000E+0 00.00000E+0 + ++8.000H+ +3.000e- +1.000CrO4-2 -4.000H2O = Cr+3 + log_k +73.62 + delta_h -504.820 #kJ/mol +# Enthalpy of formation: -240.500 kJ/mol 04CHI + -analytic -14.82067E+0 00.00000E+0 26.36859E+3 00.00000E+0 00.00000E+0 + ++1.000Cu+2 +1.000e- = Cu+ + log_k +2.83 #80CIA/FER + delta_h +5.689 #kJ/mol +# Enthalpy of formation: +70.589 kJ/mol + -analytic 38.26670E-1 00.00000E+0 -29.71572E+1 00.00000E+0 00.00000E+0 + ++1.000Eu+3 +1.000e- = Eu+2 + log_k -5.97 + delta_h +77.723 #kJ/mol +# Enthalpy of formation: -527.602 kJ/mol 92JOH/OEL + -analytic 76.46485E-1 00.00000E+0 -40.59755E+2 00.00000E+0 00.00000E+0 + ++1.000Fe+2 -1.000e- = Fe+3 + log_k -13.05 + delta_h +40.239 #kJ/mol +# Enthalpy of formation: -50.056 kJ/mol 13LEM/BER + -analytic -60.00430E-1 00.00000E+0 -21.01829E+2 00.00000E+0 00.00000E+0 + ++2.000H+ +2.000e- = H2 + log_k -3.08 + delta_h -4.200 #kJ/mol +# Enthalpy of formation: -4.200 kJ/mol 82WAG/EVA + -analytic -38.15808E-1 00.00000E+0 21.93813E+1 00.00000E+0 00.00000E+0 + ++5.000H+ +2.000e- +1.000AsO4-3 -1.000H2O = H3(AsO3) + log_k +40.02 + delta_h -139.890 #kJ/mol +# Enthalpy of formation: -742.200 kJ/mol 09RAN/FUG + -analytic 15.51232E+0 00.00000E+0 73.06964E+2 00.00000E+0 00.00000E+0 + ++2.000e- +2.000Hg+2 = Hg2+2 + log_k +30.79 + delta_h -173.600 #kJ/mol +# Enthalpy of formation: +166.820 kJ/mol 85BAR/PAR + -analytic 37.65855E-2 00.00000E+0 90.67760E+2 00.00000E+0 00.00000E+0 + ++9.000H+ +8.000e- +1.000SO4-2 -4.000H2O = HS- + log_k +33.69 + delta_h -250.280 #kJ/mol +# Enthalpy of formation: -16.300 kJ/mol 89COX/WAG + -analytic -10.15717E+0 00.00000E+0 13.07303E+3 00.00000E+0 00.00000E+0 + ++9.000H+ +8.000e- +1.000SeO4-2 -4.000H2O = HSe- + log_k +81.57 + delta_h -525.520 #kJ/mol +# Enthalpy of formation: +14.300 kJ/mol 05OLI/NOL + -analytic -10.49715E+0 00.00000E+0 27.44982E+3 00.00000E+0 00.00000E+0 + +-6.000H+ -6.000e- +1.000I- +3.000H2O = IO3- + log_k -111.56 + delta_h +694.570 #kJ/mol +# Enthalpy of formation: -219.700 kJ/mol 92GRE/FUG + -analytic 10.12344E+0 00.00000E+0 -36.27992E+3 00.00000E+0 00.00000E+0 + ++9.000H+ +8.000e- +1.000NO3- -3.000H2O = NH3 + log_k +109.90 + delta_h -731.810 #kJ/mol +# Enthalpy of formation: -81.170 kJ/mol 95SIL/BID + -analytic -18.30761E+0 00.00000E+0 38.22510E+3 00.00000E+0 00.00000E+0 + ++1.000Np+4 +1.000e- = Np+3 + log_k +3.70 + delta_h +28.838 #kJ/mol +# Enthalpy of formation: -527.184 kJ/mol 01LEM/FUG + -analytic 87.52201E-1 00.00000E+0 -15.06314E+2 00.00000E+0 00.00000E+0 + ++1.000NpO2+ +4.000H+ +1.000e- -2.000H2O = Np+4 + log_k +10.21 + delta_h -149.501 #kJ/mol +# Enthalpy of formation: -556.022 kJ/mol 03GUI/FAN + -analytic -15.98145E+0 00.00000E+0 78.08981E+2 00.00000E+0 00.00000E+0 + ++1.000NpO2+2 +1.000e- = NpO2+ + log_k +19.59 + delta_h -117.448 #kJ/mol +# Enthalpy of formation: -978.181 kJ/mol 01LEM/FUG + -analytic -98.60064E-2 00.00000E+0 61.34736E+2 00.00000E+0 00.00000E+0 + +-4.000H+ -4.000e- +2.000H2O = O2 + log_k -85.99 + delta_h +559.526 #kJ/mol +# Enthalpy of formation: -12.134 kJ/mol 89SHO/HEL (Uncertainty in order to cover available data) + -analytic 12.03475E+0 00.00000E+0 -29.22608E+3 00.00000E+0 00.00000E+0 + +-4.000H+ -1.000e- +1.000Pa+4 +2.000H2O = PaO2+ + log_k +4.22 #85BAR/PAR, 76BAE/MES + -analytic 42.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+4 +1.000e- = Pu+3 + log_k +17.69 + delta_h -51.895 #kJ/mol +# Enthalpy of formation: -591.790 kJ/mol 01LEM/FUG + -analytic 85.98386E-1 00.00000E+0 27.10665E+2 00.00000E+0 00.00000E+0 + ++1.000PuO2+ +4.000H+ +1.000e- -2.000H2O = Pu+4 + log_k +17.45 + delta_h -201.428 #kJ/mol +# Enthalpy of formation: -539.895 kJ/mol 01LEM/FUG + -analytic -17.83867E+0 00.00000E+0 10.52132E+3 00.00000E+0 00.00000E+0 + ++1.000PuO2+2 +1.000e- = PuO2+ + log_k +15.82 + delta_h -88.091 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -910.127 kJ/mol + -analytic 38.71193E-2 00.00000E+0 46.01313E+2 00.00000E+0 00.00000E+0 + ++10.000H+ +8.000e- +2.000SO4-2 -5.000H2O = S2O3-2 + log_k +38.57 + delta_h -262.756 #kJ/mol +# Enthalpy of formation: -652.286 kJ/mol 04CHI + -analytic -74.62875E-1 00.00000E+0 13.72470E+3 00.00000E+0 00.00000E+0 + ++8.000H+ +6.000e- +2.000SO4-2 -4.000H2O = S2O4-2 + log_k +10.70 + delta_h -78.140 #kJ/mol +# Enthalpy of formation: -753.500 kJ/mol 82WAG/EVA + -analytic -29.89540E-1 00.00000E+0 40.81536E+2 00.00000E+0 00.00000E+0 + +-2.000H+ -2.000e- +1.000Sb(OH)3 +2.000H2O = Sb(OH)5 + log_k -21.74 #99LOT/OCH recalculated + -analytic -21.74000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000H+ +2.000e- +1.000SeO4-2 -1.000H2O = SeO3-2 + log_k +28.04 #05OLI/NOL + delta_h -189.490 #kJ/mol +# Enthalpy of formation: -507.160 kJ/mol 05OLI/NOL + -analytic -51.57223E-1 00.00000E+0 98.97752E+2 00.00000E+0 00.00000E+0 + ++1.000Sn+2 -2.000e- = Sn+4 + log_k -12.98 #12GAM/GAJ; Eº=0.384V for Sn2+/Sn4+ reaction ( I=0) + delta_h -21.894 #kJ/mol +# Enthalpy of formation: -31.511 kJ/mol + -analytic -16.81566E+0 00.00000E+0 11.43603E+2 00.00000E+0 00.00000E+0 + ++2.000H+ +2.000e- +1.000SO4-2 -1.000H2O = SO3-2 + log_k -3.62 + delta_h -7.550 #kJ/mol +# Enthalpy of formation: -631.060 kJ/mol 85GOL/PAR + -analytic -49.42703E-1 00.00000E+0 39.43640E+1 00.00000E+0 00.00000E+0 + ++1.000TcO(OH)2 -4.000H+ -3.000e- +1.000H2O = TcO4- + log_k -30.17 + delta_h +305.673 #kJ/mol +# Enthalpy of formation: -729.400 kJ/mol 99RAR/RAN + -analytic 23.38161E+0 00.00000E+0 -15.96641E+3 00.00000E+0 00.00000E+0 + ++1.000e- +1.000TcO4- = TcO4-2 + log_k -10.80 #20GRE/GAO + -analytic -10.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000U+4 +1.000e- = U+3 + log_k -9.35 #92GRE/FUG + delta_h +102.100 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -489.100 kJ/mol + -analytic 85.37152E-1 00.00000E+0 -53.33054E+2 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +4.000H+ +2.000e- -2.000H2O = U+4 + log_k +9.04 #92GRE/FUG + delta_h -143.860 #kJ/mol +# Enthalpy of formation: -591.200 kJ/mol 92GRE/FUG + -analytic -16.16319E+0 00.00000E+0 75.14331E+2 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +1.000e- = UO2+ + log_k +1.48 + delta_h -6.127 #kJ/mol +# Enthalpy of formation: -1025.127 kJ/mol + -analytic 40.65957E-2 00.00000E+0 32.00355E+1 00.00000E+0 00.00000E+0 + +-2.000H+ +2.000CH4 +1.000Hg+2 = (CH3)2Hg + log_k +19.00 #18BLA/BUR + -analytic 19.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-3.000H+ +2.000CH4 +1.000H2O +2.000Hg+2 = (CH3Hg)2OH+ + log_k +3.85 #18BLA/BUR + -analytic 38.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000NpO2+2 -2.000H+ +2.000H2O = (NpO2)2(OH)2+2 + log_k -6.27 #01LEM/FUG + delta_h +44.995 #kJ/mol +# Enthalpy of formation: -2248.130 kJ/mol + -analytic 16.12786E-1 00.00000E+0 -23.50253E+2 00.00000E+0 00.00000E+0 + ++2.000NpO2+2 -3.000H+ +1.000CO3-2 +3.000H2O = (NpO2)2CO3(OH)3- + log_k -1.78 #20GRE/GAO + -analytic -17.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++3.000NpO2+2 +6.000CO3-2 = (NpO2)3(CO3)6-6 + log_k +51.43 #20GRE/GAO + -analytic 51.43000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++3.000NpO2+2 -5.000H+ +5.000H2O = (NpO2)3(OH)5+ + log_k -17.12 #01LEM/FUG + delta_h +110.665 #kJ/mol +# Enthalpy of formation: -3900.682 kJ/mol + -analytic 22.67676E-1 00.00000E+0 -57.80436E+2 00.00000E+0 00.00000E+0 + ++2.000PuO2+2 -2.000H+ +2.000H2O = (PuO2)2(OH)2+2 + log_k -7.50 #01LEM/FUG + delta_h +43.583 #kJ/mol +# Enthalpy of formation: -2172.149 kJ/mol + -analytic 13.54138E-2 00.00000E+0 -22.76499E+2 00.00000E+0 00.00000E+0 + ++3.000PuO2+2 +6.000CO3-2 = (PuO2)3(CO3)6-6 + log_k +51.00 #20GRE/GAO + -analytic 51.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++11.000UO2+2 -12.000H+ +6.000CO3-2 +12.000H2O = (UO2)11(CO3)6(OH)12-2 + log_k +36.40 #03GUI/FAN + -analytic 36.40000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000UO2+2 -1.000H+ +1.000Cit-3 +1.000H2O = (UO2)2(Cit)(OH) + log_k +9.65 #12BER/CRE + -analytic 96.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000UO2+2 -2.000H+ +1.000Cit-3 +2.000H2O = (UO2)2(Cit)(OH)2- + log_k +5.30 #12BER/CRE + -analytic 53.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000UO2+2 -2.000H+ +2.000Cit-3 +2.000H2O = (UO2)2(Cit)2(OH)2-4 + log_k +9.29 #12BER/CRE + -analytic 92.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000UO2+2 -1.000H+ +2.000Cit-3 +1.000H2O = (UO2)2(Cit)2(OH)-3 + log_k +16.04 #12BER/CRE + -analytic 16.04000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000UO2+2 +2.000Cit-3 = (UO2)2(Cit)2-2 + log_k +21.30 #05HUM/AND + -analytic 21.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000UO2+2 -3.000H+ +1.000CO3-2 +3.000H2O = (UO2)2(CO3)(OH)3- + log_k -0.86 #03GUI/FAN + -analytic -86.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000UO2+2 +1.000Edta-4 = (UO2)2(Edta) + log_k +20.60 #05HUM/AND + -analytic 20.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000UO2+2 +1.000NpO2+2 +6.000CO3-2 = (UO2)2(NpO2)(CO3)6-6 + log_k +53.59 #01LEM/FUG + -analytic 53.59000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000UO2+2 -1.000H+ +1.000H2O = (UO2)2(OH)+3 + log_k -2.70 #92GRE/FUG + delta_h +14.353 #kJ/mol +# Enthalpy of formation: -2309.477 kJ/mol + -analytic -18.54623E-2 00.00000E+0 -74.97094E+1 00.00000E+0 00.00000E+0 + ++2.000UO2+2 -2.000H+ +2.000H2O = (UO2)2(OH)2+2 + log_k -5.62 #20GRE/GAO + delta_h +47.800 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -2561.860 kJ/mol + -analytic 27.54201E-1 00.00000E+0 -24.96768E+2 00.00000E+0 00.00000E+0 + ++3.000UO2+2 -3.000H+ +1.000CO3-2 +3.000H2O = (UO2)3(CO3)(OH)3+ + log_k +0.66 #03GUI/FAN + delta_h +81.131 #kJ/mol +# Enthalpy of formation: -4508.589 kJ/mol + -analytic 14.87354E+0 00.00000E+0 -42.37767E+2 00.00000E+0 00.00000E+0 + ++3.000UO2+2 +6.000CO3-2 = (UO2)3(CO3)6-6 + log_k +54.00 #92GRE/FUG + delta_h -62.700 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -7171.080 kJ/mol + -analytic 43.01543E+0 00.00000E+0 32.75049E+2 00.00000E+0 00.00000E+0 + ++3.000UO2+2 -4.000H+ +4.000H2O = (UO2)3(OH)4+2 + log_k -11.90 #92GRE/FUG + delta_h +99.200 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -4101.120 kJ/mol + -analytic 54.79094E-1 00.00000E+0 -51.81577E+2 00.00000E+0 00.00000E+0 + ++3.000UO2+2 -5.000H+ +5.000H2O = (UO2)3(OH)5+ + log_k -15.55 #92GRE/FUG + delta_h +120.700 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -4365.450 kJ/mol + -analytic 55.95732E-1 00.00000E+0 -63.04600E+2 00.00000E+0 00.00000E+0 + ++3.000UO2+2 -7.000H+ +7.000H2O = (UO2)3(OH)7- + log_k -32.20 #92SAN/BRU + delta_h +227.015 #kJ/mol +# Enthalpy of formation: -4830.794 kJ/mol + -analytic 75.71321E-1 00.00000E+0 -11.85782E+3 00.00000E+0 00.00000E+0 + ++4.000UO2+2 -7.000H+ +7.000H2O = (UO2)4(OH)7+ + log_k -21.90 #92GRE/FUG + -analytic -21.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ag+ +2.000CO3-2 = Ag(CO3)2-3 + log_k +2.16 #97SVE/SHO + delta_h -28.115 #kJ/mol +# Enthalpy of formation: -1272.786 kJ/mol + -analytic -27.65537E-1 00.00000E+0 14.68549E+2 00.00000E+0 00.00000E+0 + ++1.000Ag+ +1.000HS- = Ag(HS) + log_k +14.05 #74NAU/RYZ in 91BAL/NOR; Uncertainty to include available data. + delta_h -78.811 #kJ/mol +# Enthalpy of formation: +10.679 kJ/mol + -analytic 24.29055E-2 00.00000E+0 41.16585E+2 00.00000E+0 00.00000E+0 + ++1.000Ag+ +2.000HS- = Ag(HS)2- + log_k +18.45 #74NAU/RYZ in 91BAL/NOR; Uncertainty to include available data. + delta_h -105.805 #kJ/mol +# Enthalpy of formation: -32.615 kJ/mol + -analytic -86.24032E-3 00.00000E+0 55.26580E+2 00.00000E+0 00.00000E+0 + ++1.000Ag+ -1.000H+ +1.000H2O = Ag(OH) + log_k -12.00 #76BAE/MES + delta_h +47.198 #kJ/mol +# Enthalpy of formation: -132.842 kJ/mol + -analytic -37.31265E-1 00.00000E+0 -24.65323E+2 00.00000E+0 00.00000E+0 + ++1.000Ag+ -2.000H+ +2.000H2O = Ag(OH)2- + log_k -24.00 #76BAE/MES + delta_h +111.635 #kJ/mol +# Enthalpy of formation: -354.235 kJ/mol + -analytic -44.42388E-1 00.00000E+0 -58.31102E+2 00.00000E+0 00.00000E+0 + ++1.000Ag+ +1.000S2O3-2 = Ag(S2O3)- + log_k +9.23 #74BEL/MAR in 82HÖG + delta_h -58.994 #kJ/mol 74BEL/MAR in 82HÖG +# Enthalpy of formation: -605.490 kJ/mol + -analytic -11.05305E-1 00.00000E+0 30.81471E+2 00.00000E+0 00.00000E+0 + ++1.000Ag+ +2.000S2O3-2 = Ag(S2O3)2-3 + log_k +13.64 #72POU/RIG in 82HÖG + delta_h -86.918 #kJ/mol +# Enthalpy of formation: -1285.700 kJ/mol 82WAG/EVA + -analytic -15.87380E-1 00.00000E+0 45.40043E+2 00.00000E+0 00.00000E+0 + ++1.000Ag+ +1.000SeO3-2 = Ag(SeO3)- + log_k +3.20 #Data from 68MEH and 69MEH/GUB in 05OLI/NOL corrected to I=0 by DH + -analytic 32.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ag+ +1.000SO3-2 = Ag(SO3)- + log_k +5.43 + -analytic 54.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ag+ +1.000SO4-2 = Ag(SO4)- + log_k +1.38 + delta_h +4.645 #kJ/mol +# Enthalpy of formation: -798.904 kJ/mol + -analytic 21.93769E-1 00.00000E+0 -24.26252E+1 00.00000E+0 00.00000E+0 + ++1.000Ag+ +1.000Br- = AgBr + log_k +4.24 #91BAL/NOR, 68WAG + delta_h -23.129 #kJ/mol +# Enthalpy of formation: -38.748 kJ/mol + -analytic 18.79731E-2 00.00000E+0 12.08112E+2 00.00000E+0 00.00000E+0 + ++1.000Ag+ +2.000Br- = AgBr2- + log_k +7.28 #91BAL/NOR, 68WAG + delta_h -45.296 #kJ/mol +# Enthalpy of formation: -182.325 kJ/mol + -analytic -65.55186E-2 00.00000E+0 23.65975E+2 00.00000E+0 00.00000E+0 + ++1.000Ag+ +3.000Br- = AgBr3-2 + log_k +8.71 #91BAL/NOR, 68WAG + delta_h -66.741 #kJ/mol +# Enthalpy of formation: -325.180 kJ/mol + -analytic -29.82521E-1 00.00000E+0 34.86125E+2 00.00000E+0 00.00000E+0 + ++1.000Ag+ +1.000Cl- = AgCl + log_k +3.27 #91BAL/NOR; Uncertainty to include available data. + delta_h -17.100 #kJ/mol +# Enthalpy of formation: -78.390 kJ/mol + -analytic 27.42086E-2 00.00000E+0 89.31952E+1 00.00000E+0 00.00000E+0 + ++1.000Ag+ +2.000Cl- = AgCl2- + log_k +5.27 #91BAL/NOR; Uncertainty to include available data. + delta_h -28.754 #kJ/mol +# Enthalpy of formation: -257.124 kJ/mol + -analytic 23.25154E-2 00.00000E+0 15.01926E+2 00.00000E+0 00.00000E+0 + ++1.000Ag+ +3.000Cl- = AgCl3-2 + log_k +5.29 #91BAL/NOR; Uncertainty to include available data. + delta_h -29.167 #kJ/mol +# Enthalpy of formation: -424.616 kJ/mol + -analytic 18.01609E-2 00.00000E+0 15.23499E+2 00.00000E+0 00.00000E+0 + ++1.000Ag+ +4.000Cl- = AgCl4-3 + log_k +5.51 #91BAL/NOR; Uncertainty to include available data. + delta_h -26.099 #kJ/mol +# Enthalpy of formation: -588.628 kJ/mol + -analytic 93.76515E-2 00.00000E+0 13.63246E+2 00.00000E+0 00.00000E+0 + ++1.000Ag+ +1.000CO3-2 = AgCO3- + log_k +2.69 #97SVE/SHO + delta_h -22.838 #kJ/mol +# Enthalpy of formation: -592.278 kJ/mol + -analytic -13.11046E-1 00.00000E+0 11.92912E+2 00.00000E+0 00.00000E+0 + ++1.000Ag+ +1.000I- = AgI + log_k +6.58 #76SMI/MAR + delta_h -36.962 #kJ/mol +# Enthalpy of formation: +12.048 kJ/mol + -analytic 10.45356E-2 00.00000E+0 19.30660E+2 00.00000E+0 00.00000E+0 + ++1.000Ag+ +2.000I- = AgI2- + log_k +11.70 #76SMI/MAR + delta_h -76.578 #kJ/mol +# Enthalpy of formation: -84.347 kJ/mol + -analytic -17.15890E-1 00.00000E+0 39.99948E+2 00.00000E+0 00.00000E+0 + ++1.000Ag+ +3.000I- = AgI3-2 + log_k +13.28 + delta_h -114.914 #kJ/mol +# Enthalpy of formation: -179.463 kJ/mol + -analytic -68.52069E-1 00.00000E+0 60.02376E+2 00.00000E+0 00.00000E+0 + ++1.000Ag+ +1.000NO3- = AgNO3 + log_k -0.29 #91BAL/NOR, 68WAG; Uncertainty to include available data. + delta_h -0.740 #kJ/mol +# Enthalpy of formation: -101.800 kJ/mol 82WAG/EVA + -analytic -41.96424E-2 00.00000E+0 38.65289E+0 00.00000E+0 00.00000E+0 + ++1.000Al+3 +1.000Cit-3 = Al(Cit) + log_k +9.90 #95AKR/BOU + -analytic 99.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Al+3 -1.000H+ +2.000Cit-3 +1.000H2O = Al(Cit)2(OH)-4 + log_k +10.19 #95AKR/BOU + -analytic 10.19000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Al+3 +2.000Cit-3 = Al(Cit)2-3 + log_k +14.13 #95AKR/BOU + -analytic 14.13000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Al+3 +1.000Edta-4 = Al(Edta)- + log_k +19.08 #95AKR/BOU + -analytic 19.08000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Al+3 +1.000H+ +1.000Cit-3 = Al(HCit)+ + log_k +12.90 #95AKR/BOU + -analytic 12.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Al+3 +1.000H+ +1.000Edta-4 = Al(HEdta) + log_k +21.82 #95AKR/BOU + -analytic 21.82000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Al+3 +1.000HGlu- = Al(HGlu)+2 + log_k +3.20 #08LAK/KIS + -analytic 32.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Al+3 +1.000H+ +1.000Nta-3 = Al(HNta)+ + log_k +15.13 #95AKR/BOU + -analytic 15.13000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Al+3 +1.000H+ +1.000Ox-2 = Al(HOx)+2 + log_k +7.50 #95AKR/BOU + -analytic 75.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Al+3 +1.000IO3- = Al(IO3)+2 + log_k +2.46 #estimation NEA87 08/2/95 + -analytic 24.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Al+3 +2.000IO3- = Al(IO3)2+ + log_k +4.30 #estimation NEA87 08/2/95 + -analytic 43.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Al+3 +1.000Nta-3 = Al(Nta) + log_k +13.23 #95AKR/BOU + -analytic 13.23000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Al+3 -2.000H+ +1.000Nta-3 +2.000H2O = Al(Nta)(OH)2-2 + log_k -0.30 #95AKR/BOU + -analytic -30.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Al+3 +2.000Nta-3 = Al(Nta)2-3 + log_k +20.80 #95AKR/BOU + -analytic 20.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Al+3 -1.000H+ +1.000Cit-3 +1.000H2O = Al(OH)(Cit)- + log_k +8.10 #95AKR/BOU + -analytic 81.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Al+3 -1.000H+ +1.000Edta-4 +1.000H2O = Al(OH)(Edta)-2 + log_k +13.00 #95AKR/BOU + -analytic 13.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Al+3 -1.000H+ +1.000HGlu- +1.000H2O = Al(OH)(HGlu)+ + log_k -0.39 #08LAK/KIS + -analytic -39.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Al+3 -1.000H+ +2.000HGlu- +1.000H2O = Al(OH)(HGlu)2 + log_k +2.85 #08LAK/KIS + -analytic 28.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Al+3 -1.000H+ +1.000Nta-3 +1.000H2O = Al(OH)(Nta)- + log_k +6.79 #95AKR/BOU + -analytic 67.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Al+3 -1.000H+ +1.000H2O = Al(OH)+2 + log_k -4.95 #95POK/HEL + delta_h +49.759 #kJ/mol +# Enthalpy of formation: -774.471 kJ/mol + -analytic 37.67403E-1 00.00000E+0 -25.99094E+2 00.00000E+0 00.00000E+0 + ++1.000Al+3 -2.000H+ +1.000Edta-4 +2.000H2O = Al(OH)2(Edta)-3 + log_k +2.30 #95AKR/BOU + -analytic 23.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Al+3 -2.000H+ +1.000HGlu- +2.000H2O = Al(OH)2(HGlu) + log_k -4.85 #08LAK/KIS + -analytic -48.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Al+3 -2.000H+ +2.000HGlu- +2.000H2O = Al(OH)2(HGlu)2- + log_k -2.60 #08LAK/KIS + -analytic -26.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Al+3 -2.000H+ +2.000H2O = Al(OH)2+ + log_k -10.58 + delta_h +98.264 #kJ/mol +# Enthalpy of formation: -1011.796 kJ/mol 95POK/HEL + -analytic 66.35114E-1 00.00000E+0 -51.32686E+2 00.00000E+0 00.00000E+0 + ++1.000Al+3 -2.000H+ +1.000F- +2.000H2O = Al(OH)2F + log_k -4.21 + delta_h +118.636 #kJ/mol +# Enthalpy of formation: -1326.774 kJ/mol 01TAG/SCH + -analytic 16.57414E+0 00.00000E+0 -61.96790E+2 00.00000E+0 00.00000E+0 + ++1.000Al+3 -2.000H+ +2.000F- +2.000H2O = Al(OH)2F2- + log_k -1.99 + delta_h +134.839 #kJ/mol +# Enthalpy of formation: -1645.921 kJ/mol 01TAG/SCH + -analytic 21.63278E+0 00.00000E+0 -70.43131E+2 00.00000E+0 00.00000E+0 + ++1.000Al+3 -3.000H+ +3.000H2O = Al(OH)3 + log_k -16.42 + delta_h +144.686 #kJ/mol +# Enthalpy of formation: -1251.204 kJ/mol 95POK/HEL + -analytic 89.27899E-1 00.00000E+0 -75.57476E+2 00.00000E+0 00.00000E+0 + ++1.000Al+3 -3.000H+ +1.000HGlu- +3.000H2O = Al(OH)3(HGlu)- + log_k -11.11 #08LAK/KIS + -analytic -11.11000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Al+3 -4.000H+ +4.000H2O = Al(OH)4- + log_k -22.87 + delta_h +180.881 #kJ/mol +# Enthalpy of formation: -1500.839 kJ/mol 95POK/HEL + -analytic 88.18991E-1 00.00000E+0 -94.48073E+2 00.00000E+0 00.00000E+0 + ++1.000Al+3 -4.000H+ +1.000HGlu- +4.000H2O = Al(OH)4(HGlu)-2 + log_k -20.47 #13PAL/TAS + -analytic -20.47000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Al+3 +1.000Ox-2 = Al(Ox)+ + log_k +9.40 #95AKR/BOU + -analytic 94.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Al+3 +2.000Ox-2 = Al(Ox)2- + log_k +15.39 #95AKR/BOU + -analytic 15.39000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Al+3 +3.000Ox-2 = Al(Ox)3-3 + log_k +18.30 #95AKR/BOU + -analytic 18.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Al+3 +1.000SO4-2 = Al(SO4)+ + log_k +3.17 #01TAG/SCH + delta_h +18.869 #kJ/mol +# Enthalpy of formation: -1428.870 kJ/mol + -analytic 64.75707E-1 00.00000E+0 -98.55965E+1 00.00000E+0 00.00000E+0 + ++2.000Al+3 -2.000H+ +4.000Ox-2 +2.000H2O = Al2(Ox)4(OH)2-4 + log_k +22.00 #95AKR/BOU + -analytic 22.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++3.000Al+3 -4.000H+ +3.000Cit-3 +4.000H2O = Al3(Cit)3(OH)4-4 + log_k +20.60 #95AKR/BOU + -analytic 20.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++3.000Al+3 -3.000H+ +3.000Ox-2 +3.000H2O = Al3(Ox)3(OH)3 + log_k +16.00 #95AKR/BOU + -analytic 16.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++4.000Al+3 -4.000H+ +4.000Ox-2 +4.000H2O = Al4(Ox)4(OH)4 + log_k +21.00 #95AKR/BOU + -analytic 21.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Al+3 +1.000F- = AlF+2 + log_k +6.98 #01TAG/SCH + delta_h -0.345 #kJ/mol +# Enthalpy of formation: -874.094 kJ/mol + -analytic 69.19559E-1 00.00000E+0 18.02061E+0 00.00000E+0 00.00000E+0 + ++1.000Al+3 +2.000F- = AlF2+ + log_k +12.50 #01TAG/SCH + delta_h +74.869 #kJ/mol +# Enthalpy of formation: -1134.230 kJ/mol + -analytic 25.61649E+0 00.00000E+0 -39.10680E+2 00.00000E+0 00.00000E+0 + ++1.000Al+3 +3.000F- = AlF3 + log_k +16.55 #01TAG/SCH + delta_h +0.616 #kJ/mol +# Enthalpy of formation: -1543.833 kJ/mol + -analytic 16.65792E+0 00.00000E+0 -32.17592E+0 00.00000E+0 00.00000E+0 + ++1.000Al+3 +4.000F- = AlF4- + log_k +18.93 #01TAG/SCH + delta_h +0.824 #kJ/mol +# Enthalpy of formation: -1878.974 kJ/mol + -analytic 19.07436E+0 00.00000E+0 -43.04052E+0 00.00000E+0 00.00000E+0 + ++1.000Al+3 -1.000H+ +1.000H4(SiO4) = AlH3SiO4+2 + log_k -2.38 #01TAG/SCH + delta_h +77.382 #kJ/mol +# Enthalpy of formation: -1922.212 kJ/mol + -analytic 11.17674E+0 00.00000E+0 -40.41943E+2 00.00000E+0 00.00000E+0 + ++1.000Al+3 -1.000H+ +2.000F- +1.000H2O = AlOHF2 + log_k +0.21 + delta_h +139.337 #kJ/mol +# Enthalpy of formation: -1355.593 kJ/mol 01TAG/SCH + -analytic 24.62079E+0 00.00000E+0 -72.78078E+2 00.00000E+0 00.00000E+0 + ++1.000Am+3 +1.000Acetate- = Am(Acetate)+2 + log_k +2.94 #11RIC/GRI + -analytic 29.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Am+3 +2.000Acetate- = Am(Acetate)2+ + log_k +5.07 #69MOS + -analytic 50.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Am+3 +3.000Acetate- = Am(Acetate)3 + log_k +6.54 #69MOS + -analytic 65.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Am+3 +1.000Cit-3 = Am(Cit) + log_k +8.55 #05HUM/AND + -analytic 85.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Am+3 +2.000Cit-3 = Am(Cit)2-3 + log_k +13.90 #05HUM/AND + -analytic 13.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Am+3 +1.000CO3-2 = Am(CO3)+ + log_k +7.90 #recalculated from 03GUI/FAN + delta_h +18.174 #kJ/mol +# Enthalpy of formation: -1273.757 kJ/mol + -analytic 11.08395E+0 00.00000E+0 -94.92941E+1 00.00000E+0 00.00000E+0 + ++1.000Am+3 +2.000CO3-2 = Am(CO3)2- + log_k +12.60 #recalculated from 03GUI/FAN + -analytic 12.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Am+3 +3.000CO3-2 = Am(CO3)3-3 + log_k +14.60 #Recalculated from 03GUI/FAN + -analytic 14.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Am+3 -1.000e- +5.000CO3-2 = Am(CO3)5-6 + log_k -5.10 #03GUI/FAN + -analytic -51.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Am+3 +1.000Edta-4 = Am(Edta)- + log_k +19.67 #05HUM/AND + delta_h -10.600 #kJ/mol 05HUM/AND +# Enthalpy of formation: -2332.100 kJ/mol + -analytic 17.81296E+0 00.00000E+0 55.36766E+1 00.00000E+0 00.00000E+0 + ++1.000Am+3 +1.000H2(PO4)- = Am(H2PO4)+2 + log_k +2.46 #20GRE/GAO + -analytic 24.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000Am+3 +1.000Cit-3 = Am(HCit)+ + log_k +12.86 #05HUM/AND + -analytic 12.86000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000H+ +1.000Am+3 +2.000Cit-3 = Am(HCit)2- + log_k +23.52 #05HUM/AND + -analytic 23.52000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000Am+3 +1.000CO3-2 = Am(HCO3)+2 + log_k +13.43 #03GUI/FAN + -analytic 13.43000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000Am+3 +1.000Edta-4 = Am(HEdta) + log_k +21.84 #05HUM/AND + -analytic 21.84000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000Am+3 +1.000H2(PO4)- = Am(HPO4)+ + log_k -1.74 #Estimated by correlation with An(III) in function of ionic radii. + -analytic -17.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-2.000H+ +1.000Am+3 +2.000H2(PO4)- = Am(HPO4)2- + log_k -5.30 #Estimated by correlation with An(III) in function of ionic radii. + -analytic -53.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Am+3 +1.000NO3- = Am(NO3)+2 + log_k +1.28 #20GRE/GAO + delta_h +1.800 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -821.750 kJ/mol + -analytic 15.95346E-1 00.00000E+0 -94.02055E+0 00.00000E+0 00.00000E+0 + ++1.000Am+3 +2.000NO3- = Am(NO3)2+ + log_k +0.88 #20GRE/GAO + delta_h +10.800 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -1019.600 kJ/mol + -analytic 27.72079E-1 00.00000E+0 -56.41233E+1 00.00000E+0 00.00000E+0 + ++1.000Am+3 +1.000Nta-3 = Am(Nta) + log_k +13.00 #95AKR/BOU + -analytic 13.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000Am+3 +1.000H2O = Am(OH)+2 + log_k -7.20 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h +41.492 #kJ/mol +# Enthalpy of formation: -861.038 kJ/mol + -analytic 69.08637E-3 00.00000E+0 -21.67278E+2 00.00000E+0 00.00000E+0 + +-2.000H+ +1.000Am+3 +1.000HGlu- +2.000H2O = Am(OH)2(HGlu) + log_k -10.97 #Analogy with Pu(OH)2(HIsa)(aq) + -analytic -10.97000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-2.000H+ +1.000Am+3 +1.000HIsa- +2.000H2O = Am(OH)2(HIsa) + log_k -10.97 #Analogy with Pu(OH)2(HIsa)(aq) + -analytic -10.97000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-2.000H+ +1.000Am+3 +2.000H2O = Am(OH)2+ + log_k -15.10 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h +94.628 #kJ/mol +# Enthalpy of formation: -1093.732 kJ/mol + -analytic 14.78114E-1 00.00000E+0 -49.42765E+2 00.00000E+0 00.00000E+0 + +-3.000H+ +1.000Am+3 +3.000H2O = Am(OH)3 + log_k -26.20 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h +156.808 #kJ/mol +# Enthalpy of formation: -1317.382 kJ/mol + -analytic 12.71582E-1 00.00000E+0 -81.90652E+2 00.00000E+0 00.00000E+0 + ++1.000Am+3 +1.000Ox-2 = Am(Ox)+ + log_k +6.51 #05HUM/AND + -analytic 65.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Am+3 +2.000Ox-2 = Am(Ox)2- + log_k +10.71 #05HUM/AND + -analytic 10.71000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Am+3 +3.000Ox-2 = Am(Ox)3-3 + log_k +13.00 #05HUM/AND + -analytic 13.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Am+3 +1.000Phthalat-2 = Am(Phthalat)+ + log_k +4.93 #In analogy with Cm + -analytic 49.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-2.000H+ +1.000Am+3 +1.000H2(PO4)- = Am(PO4) + log_k -7.76 #1. Estimated by correlation with An(III) in function of ionic radii + -analytic -77.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-4.000H+ +1.000Am+3 +2.000H2(PO4)- = Am(PO4)2-3 + log_k -19.41 #Estimated by correlation with An(III) in function of ionic radii. + -analytic -19.41000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Am+3 +1.000SO4-2 = Am(SO4)+ + log_k +3.50 #20GRE/GAO + delta_h +40.000 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -1486.040 kJ/mol + -analytic 10.50770E+0 00.00000E+0 -20.89346E+2 00.00000E+0 00.00000E+0 + ++1.000Am+3 +2.000SO4-2 = Am(SO4)2- + log_k +5.00 #20GRE/GAO + delta_h +70.000 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -2365.380 kJ/mol + -analytic 17.26347E+0 00.00000E+0 -36.56355E+2 00.00000E+0 00.00000E+0 + ++1.000Am+3 +1.000Cl- = AmCl+2 + log_k +0.24 #20GRE/GAO + delta_h +19.390 #kJ/mol 00YEH/MAD +# Enthalpy of formation: -764.390 kJ/mol + -analytic 36.36982E-1 00.00000E+0 -10.12810E+2 00.00000E+0 00.00000E+0 + ++1.000Am+3 +2.000Cl- = AmCl2+ + log_k -0.81 #20GRE/GAO + delta_h +54.900 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -895.960 kJ/mol + -analytic 88.08067E-1 00.00000E+0 -28.67627E+2 00.00000E+0 00.00000E+0 + ++1.000Am+3 +1.000F- = AmF+2 + log_k +3.40 #20GRE/GAO + delta_h +12.100 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -939.950 kJ/mol + -analytic 55.19829E-1 00.00000E+0 -63.20270E+1 00.00000E+0 00.00000E+0 + ++1.000Am+3 +2.000F- = AmF2+ + log_k +5.80 #20GRE/GAO + delta_h +45.100 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -1242.300 kJ/mol + -analytic 13.70118E+0 00.00000E+0 -23.55737E+2 00.00000E+0 00.00000E+0 + ++1.000Am+3 +3.000F- = AmF3 + log_k +10.82 #69AZI/LYL + delta_h +20.407 #kJ/mol +# Enthalpy of formation: -1602.342 kJ/mol + -analytic 14.39515E+0 00.00000E+0 -10.65932E+2 00.00000E+0 00.00000E+0 + ++1.000AmO2+ +1.000CO3-2 = AmO2(CO3)- + log_k +5.10 #03GUI/FAN + -analytic 51.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000AmO2+ +2.000CO3-2 = AmO2(CO3)2-3 + log_k +6.70 #03GUI/FAN + -analytic 67.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000AmO2+ +3.000CO3-2 = AmO2(CO3)3-5 + log_k +5.10 #03GUI/FAN + -analytic 51.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-2.000H+ +1.000AmO2+ +2.000H2O = AmO2(OH)2- + log_k -23.60 #03GUI/FAN + -analytic -23.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000AmO2+ +1.000H2O = AmO2OH + log_k -11.30 #03GUI/FAN + -analytic -11.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000Am+3 +1.000H4(SiO4) = AmSiO(OH)3+2 + log_k -2.31 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN + delta_h +47.963 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -2029.931 kJ/mol + -analytic 60.92757E-1 00.00000E+0 -25.05282E+2 00.00000E+0 00.00000E+0 + +-3.000H+ +1.000H3(AsO3) = AsO3-3 + log_k -38.59 #79IVA/VOR + -analytic -38.59000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000B(OH)4- -1.000H2O = B(OH)3 + log_k +9.24 + delta_h -13.514 #kJ/mol +# Enthalpy of formation: -1072.800 kJ/mol 01LEM/FUG + -analytic 68.72449E-1 00.00000E+0 70.58854E+1 00.00000E+0 00.00000E+0 + ++2.000H+ +3.000B(OH)4- -7.000H2O = B3O5- + log_k +20.90 #97CRO + -analytic 20.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000H+ +4.000B(OH)4- -9.000H2O = B4O7-2 + log_k +21.90 #97CRO + -analytic 21.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ba+2 +1.000CO3-2 = Ba(CO3) + log_k +2.71 #86BUS/PLU + delta_h +14.841 #kJ/mol 86BUS/PLU +# Enthalpy of formation: -1195.189 kJ/mol + -analytic 53.10032E-1 00.00000E+0 -77.51994E+1 00.00000E+0 00.00000E+0 + ++1.000Ba+2 +1.000H+ +1.000CO3-2 = Ba(HCO3)+ + log_k +11.31 #86BUS/PLU + delta_h +8.560 #kJ/mol 86BUS/PLU +# Enthalpy of formation: -1201.470 kJ/mol + -analytic 12.80965E+0 00.00000E+0 -44.71199E+1 00.00000E+0 00.00000E+0 + ++1.000Ba+2 +1.000NO3- = Ba(NO3)+ + log_k -0.31 + delta_h +6.819 #kJ/mol +# Enthalpy of formation: -734.831 kJ/mol + -analytic 88.46375E-2 00.00000E+0 -35.61812E+1 00.00000E+0 00.00000E+0 + ++1.000Ba+2 -1.000H+ +1.000H2O = Ba(OH)+ + log_k -13.47 #76BAE/MES + delta_h +87.397 #kJ/mol +# Enthalpy of formation: -733.233 kJ/mol + -analytic 18.41297E-1 00.00000E+0 -45.65063E+2 00.00000E+0 00.00000E+0 + ++1.000Ba+2 +1.000SO4-2 = Ba(SO4) + log_k +2.70 #76SMI/MAR; Uncertainty to include available data. + delta_h +7.367 #kJ/mol +# Enthalpy of formation: -1436.772 kJ/mol + -analytic 39.90643E-1 00.00000E+0 -38.48052E+1 00.00000E+0 00.00000E+0 + ++2.000Ba+2 +1.000UO2+2 +3.000CO3-2 = Ba2UO2(CO3)3 + log_k +29.75 #06DON/BRO + -analytic 29.75000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ba+2 +1.000B(OH)4- = BaB(OH)4+ + log_k +1.49 #80BAS + -analytic 14.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ba+2 +1.000F- = BaF+ + log_k +0.40 + delta_h +6.698 #kJ/mol +# Enthalpy of formation: -863.452 kJ/mol 97SVE/SHO + -analytic 15.73439E-1 00.00000E+0 -34.98609E+1 00.00000E+0 00.00000E+0 + ++1.000Ba+2 +1.000UO2+2 +3.000CO3-2 = BaUO2(CO3)3-2 + log_k +25.60 #20GRE/GAO + -analytic 25.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000CO3-2 +1.000H2O +1.000Be+2 = Be(OH)(CO3)- + log_k +1.85 #87BRU/GRE + -analytic 18.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000H2O +1.000Be+2 = Be(OH)+ + log_k -5.49 #17CAM/COL + -analytic -54.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-2.000H+ +2.000H2O +1.000Be+2 = Be(OH)2 + log_k -13.70 #20ÇEV/GAO + -analytic -13.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-2.000H+ +1.000CO3-2 +2.000H2O +1.000Be+2 = Be(OH)2(CO3)-2 + log_k -6.04 #87BRU/GRE + -analytic -60.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-3.000H+ +3.000H2O +1.000Be+2 = Be(OH)3- + log_k -24.30 #20ÇEV/GAO + -analytic -24.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-4.000H+ +4.000H2O +1.000Be+2 = Be(OH)4-2 + log_k -37.60 #20ÇEV/GAO + -analytic -37.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000SO4-2 +1.000Be+2 = Be(SO4)2-2 + log_k +3.35 #67SEI/SAK + -analytic 33.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++3.000SO4-2 +1.000Be+2 = Be(SO4)3-4 + log_k +4.58 #67SEI/SAK + -analytic 45.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000H2O +2.000Be+2 = Be2(OH)+3 + log_k -3.47 #87BRU + delta_h +20.420 #kJ/mol 67MES/BAE +# Enthalpy of formation: -1031.010 kJ/mol + -analytic 10.74304E-2 00.00000E+0 -10.66611E+2 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000CO3-2 +1.000H2O +3.000Be+2 = Be3(OH)(CO3)+3 + log_k +9.47 #87BRU/GRE + -analytic 94.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-3.000H+ +3.000CO3-2 +3.000H2O +3.000Be+2 = Be3(OH)3(CO3)3-3 + log_k +9.04 #87BRU/GRE + -analytic 90.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-3.000H+ +3.000H2O +3.000Be+2 = Be3(OH)3+3 + log_k -8.86 #87BRU + delta_h +66.944 #kJ/mol 67MES/BAE +# Enthalpy of formation: -1938.946 kJ/mol + -analytic 28.68085E-1 00.00000E+0 -34.96729E+2 00.00000E+0 00.00000E+0 + +-4.000H+ +3.000CO3-2 +4.000H2O +3.000Be+2 = Be3(OH)4(CO3)3-4 + log_k +1.06 #87BRU/GRE + -analytic 10.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-4.000H+ +1.000CO3-2 +4.000H2O +5.000Be+2 = Be5(OH)4(CO3)+4 + log_k +1.16 #87BRU/GREa + -analytic 11.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-6.000H+ +6.000H2O +5.000Be+2 = Be5(OH)6+4 + log_k -19.50 #87BRU + -analytic -19.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-5.000H+ +2.000CO3-2 +5.000H2O +6.000Be+2 = Be6(OH)5(CO3)2+3 + log_k +8.91 #87BRU/GREa + -analytic 89.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-8.000H+ +8.000H2O +6.000Be+2 = Be6(OH)8+4 + log_k -26.30 #87BRU + -analytic -26.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Cl- +1.000Be+2 = BeCl+ + log_k +0.19 #65MOR/JON + -analytic 19.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000CO3-2 +1.000Be+2 = BeCO3 + log_k +8.57 #87BRU/GRE + -analytic 85.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000F- +1.000Be+2 = BeF+ + log_k +5.52 #69MES/BAE + delta_h -1.464 #kJ/mol 69MES/BAE +# Enthalpy of formation: -719.614 kJ/mol + -analytic 52.63518E-1 00.00000E+0 76.47005E+0 00.00000E+0 00.00000E+0 + ++2.000F- +1.000Be+2 = BeF2 + log_k +9.67 #69MES/BAE + delta_h -6.318 #kJ/mol 69MES/BAE +# Enthalpy of formation: -1059.818 kJ/mol + -analytic 85.63134E-1 00.00000E+0 33.00121E+1 00.00000E+0 00.00000E+0 + ++3.000F- +1.000Be+2 = BeF3- + log_k +12.44 #69MES/BAE + delta_h -7.531 #kJ/mol 69MES/BAE +# Enthalpy of formation: -1396.381 kJ/mol + -analytic 11.12063E+0 00.00000E+0 39.33715E+1 00.00000E+0 00.00000E+0 + ++4.000F- +1.000Be+2 = BeF4-2 + log_k +13.44 #69MES/BAE + delta_h -9.456 #kJ/mol 69MES/BAE +# Enthalpy of formation: -1733.656 kJ/mol + -analytic 11.78338E+0 00.00000E+0 49.39213E+1 00.00000E+0 00.00000E+0 + ++1.000SO4-2 +1.000Be+2 = BeSO4 + log_k +2.03 #62BEL/KOL + -analytic 20.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000F- +1.000B(OH)4- -1.000H2O = BF(OH)3- + log_k +8.94 #77NOR/JEN + delta_h -39.078 #kJ/mol 77NOR/JEN +# Enthalpy of formation: -1433.714 kJ/mol + -analytic 20.93828E-1 00.00000E+0 20.41186E+2 00.00000E+0 00.00000E+0 + ++2.000H+ +2.000F- +1.000B(OH)4- -2.000H2O = BF2(OH)2- + log_k +16.97 #77NOR/JEN + delta_h -38.702 #kJ/mol 77NOR/JEN +# Enthalpy of formation: -1482.858 kJ/mol + -analytic 10.18970E+0 00.00000E+0 20.21546E+2 00.00000E+0 00.00000E+0 + ++3.000H+ +3.000F- +1.000B(OH)4- -3.000H2O = BF3(OH)- + log_k +23.01 #77NOR/JEN + delta_h -38.326 #kJ/mol 77NOR/JEN +# Enthalpy of formation: -1532.002 kJ/mol + -analytic 16.29557E+0 00.00000E+0 20.01906E+2 00.00000E+0 00.00000E+0 + ++4.000H+ +4.000F- +1.000B(OH)4- -4.000H2O = BF4- + log_k +29.62 #77NOR/JEN + delta_h +73.680 #kJ/mol 77NOR/JEN +# Enthalpy of formation: -1469.516 kJ/mol + -analytic 42.52818E+0 00.00000E+0 -38.48574E+2 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000Acetate- = Ca(Acetate)+ + log_k +1.12 #95DER/DIG + delta_h +0.143 #kJ/mol +# Enthalpy of formation: -1028.867 kJ/mol + -analytic 11.45053E-1 00.00000E+0 -74.69410E-1 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000Adipate-2 = Ca(Adipate) + log_k +2.19 #04MAR/SMI from 40TOP/DAV + -analytic 21.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 -3.000H+ +1.000Am+3 +3.000H2O = Ca(Am(OH)3)+2 + log_k -26.30 #07RAB/ALT + -analytic -26.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000AsO4-3 = Ca(AsO4)- + log_k +5.77 #10MAR/ACC + -analytic 57.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000Cit-3 = Ca(Cit)- + log_k +4.80 #05HUM/AND + delta_h +0.000 #kJ/mol 05HUM/AND +# Enthalpy of formation: -2062.920 kJ/mol + -analytic 48.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 -3.000H+ +1.000Cm+3 +3.000H2O = Ca(Cm(OH)3)+2 + log_k -26.30 #07RAB/ALT + -analytic -26.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000Edta-4 = Ca(Edta)-2 + log_k +12.69 #05HUM/AND + delta_h -22.200 #kJ/mol 05HUM/AND +# Enthalpy of formation: -2270.000 kJ/mol + -analytic 88.00727E-1 00.00000E+0 11.59587E+2 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000Eu+3 -3.000H+ +3.000H2O = Ca(Eu(OH)3)+2 + log_k -26.30 #07RAB/ALT + -analytic -26.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +2.000H+ +1.000AsO4-3 = Ca(H2AsO4)+ + log_k +19.87 #10MAR/ACC + -analytic 19.87000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +2.000H+ +1.000Cit-3 = Ca(H2Cit)+ + log_k +12.67 #05HUM/AND + -analytic 12.67000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000H2(PO4)- = Ca(H2PO4)+ + log_k +1.41 #68CHU/MAR + delta_h +14.226 #kJ/mol 68CHU/MAR +# Enthalpy of formation: -1831.374 kJ/mol + -analytic 39.02288E-1 00.00000E+0 -74.30757E+1 00.00000E+0 00.00000E+0 + ++1.000Ca+2 -1.000H+ +1.000H4(SiO4) = Ca(H3SiO4)+ + log_k -8.83 #97SVE/SHO + delta_h +31.633 #kJ/mol +# Enthalpy of formation: -1972.561 kJ/mol + -analytic -32.88136E-1 00.00000E+0 -16.52307E+2 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000H+ +1.000AsO4-3 = Ca(HAsO4) + log_k +13.90 #10MAR/ACC + -analytic 13.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000H+ +1.000Cit-3 = Ca(HCit) + log_k +9.28 #05HUM/AND + -analytic 92.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000H+ +1.000CO3-2 = Ca(HCO3)+ + log_k +11.43 #96BOU1 + delta_h -23.595 #kJ/mol +# Enthalpy of formation: -1241.826 kJ/mol + -analytic 72.96333E-1 00.00000E+0 12.32453E+2 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000H+ +1.000Edta-4 = Ca(HEdta)- + log_k +16.23 #05HUM/AND + -analytic 16.23000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000HGlu- = Ca(HGlu)+ + log_k +1.73 #52SCH/LIN + -analytic 17.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000HIsa- = Ca(HIsa)+ + log_k +1.70 #05HUM/AND + -analytic 17.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000H+ +1.000Malonate-2 = Ca(HMalonate)+ + log_k +6.64 #13GRI/CAM + -analytic 66.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000H+ +1.000Nta-3 = Ca(HNta) + log_k +13.40 #95AKR/BOU + -analytic 13.40000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +2.000H+ +2.000Nta-3 = Ca(HNta)2-2 + log_k +23.63 #95AKR/BOU + -analytic 23.63000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 -3.000H+ +1.000Ho+3 +3.000H2O = Ca(Ho(OH)3)+2 + log_k -26.30 #07RAB/ALT + -analytic -26.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000H+ +1.000Phthalat-2 = Ca(HPhthalat)+ + log_k +6.42 #85DAN/DER + -analytic 64.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 -1.000H+ +1.000H2(PO4)- = Ca(HPO4) + log_k -4.47 #68CHU/MAR + delta_h +17.407 #kJ/mol 68CHU/MAR +# Enthalpy of formation: -1828.193 kJ/mol + -analytic -14.20425E-1 00.00000E+0 -90.92309E+1 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000H+ +1.000Pyrophos-4 = Ca(HPyrophos)- + log_k +13.80 #88CHA/NEW + -analytic 13.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000H+ +1.000Succinat-2 = Ca(HSuccinat)+ + log_k +6.79 #13GRI/CAM + -analytic 67.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000IO3- = Ca(IO3)+ + log_k +0.40 #estimation NEA87 08/2/95 + -analytic 40.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 -1.000H+ +1.000HIsa- = Ca(Isa) + log_k -10.40 #05HUM/AND + -analytic -10.40000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000Malonate-2 = Ca(Malonate) + log_k +2.43 #13GRI/CAM + -analytic 24.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000NH3 = Ca(NH3)+2 + log_k -0.10 #88CHA/NEW + -analytic -10.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +2.000NH3 = Ca(NH3)2+2 + log_k -0.70 #88CHA/NEW + -analytic -70.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +3.000NH3 = Ca(NH3)3+2 + log_k -1.50 #88CHA/NEW + -analytic -15.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +4.000NH3 = Ca(NH3)4+2 + log_k -2.60 #88CHA/NEW + -analytic -26.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000NpO2+ -2.000H+ +2.000H2O = Ca(NpO2(OH)2)+ + log_k -20.60 #20GRE/GAO + -analytic -20.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000Nta-3 = Ca(Nta)- + log_k +7.73 #95AKR/BOU + -analytic 77.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 -1.000H+ +1.000HGlu- +1.000H2O = Ca(OH)(HGlu) + log_k -10.40 #02TIT/WIE + -analytic -10.40000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 -1.000H+ +1.000H2O = Ca(OH)+ + log_k -12.78 #87GAR/PAR + delta_h +77.207 #kJ/mol +# Enthalpy of formation: -751.623 kJ/mol + -analytic 74.60858E-2 00.00000E+0 -40.32802E+2 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000Ox-2 = Ca(Ox) + log_k +3.19 #05HUM/AND + delta_h +6.811 #kJ/mol +# Enthalpy of formation: -1366.849 kJ/mol + -analytic 43.83236E-1 00.00000E+0 -35.57633E+1 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +2.000Ox-2 = Ca(Ox)2-2 + log_k +4.02 #05HUM/AND + -analytic 40.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000Phthalat-2 = Ca(Phthalat) + log_k +2.49 #85DAN/DER + -analytic 24.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 -2.000H+ +1.000H2(PO4)- = Ca(PO4)- + log_k -13.10 #68CHU/MAR + delta_h +31.170 #kJ/mol 68CHU/MAR +# Enthalpy of formation: -1814.430 kJ/mol + -analytic -76.39250E-1 00.00000E+0 -16.28122E+2 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000Pyrophos-4 = Ca(Pyrophos)-2 + log_k +7.50 #88CHA/NEW + -analytic 75.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000S2O3-2 = Ca(S2O3) + log_k +1.35 + delta_h +3.786 #kJ/mol +# Enthalpy of formation: -1191.500 kJ/mol 03-91 MINTEQL-PSI + -analytic 20.13279E-1 00.00000E+0 -19.77566E+1 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000SeO4-2 = Ca(SeO4) + log_k +2.00 #05OLI/NOL + delta_h +1.475 #kJ/mol +# Enthalpy of formation: -1145.025 kJ/mol + -analytic 22.58409E-1 00.00000E+0 -77.04462E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000Sm+3 -3.000H+ +3.000H2O = Ca(Sm(OH)3)+2 + log_k -26.30 #07RAB/ALT + -analytic -26.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000SO4-2 = Ca(SO4) + log_k +2.31 #53BEL/GEO + delta_h +4.292 #kJ/mol +# Enthalpy of formation: -1448.047 kJ/mol + -analytic 30.61926E-1 00.00000E+0 -22.41868E+1 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000Succinat-2 = Ca(Succinat) + log_k +2.34 #13GRI/CAM + -analytic 23.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000Ca+2 -4.000H+ +1.000Am+3 +4.000H2O = Ca2(Am(OH)4)+3 + log_k -37.20 #07RAB/ALT + -analytic -37.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000Ca+2 -4.000H+ +1.000Cm+3 +4.000H2O = Ca2(Cm(OH)4)+3 + log_k -37.20 #07RAB/ALT + -analytic -37.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000Ca+2 +1.000Eu+3 -4.000H+ +4.000H2O = Ca2(Eu(OH)4)+3 + log_k -37.20 #07RAB/ALT + -analytic -37.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000Ca+2 -4.000H+ +1.000Ho+3 +4.000H2O = Ca2(Ho(OH)4)+3 + log_k -37.20 #07RAB/ALT + -analytic -37.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000Ca+2 +1.000Sm+3 -4.000H+ +4.000H2O = Ca2(Sm(OH)4)+3 + log_k -37.20 #07RAB/ALT + -analytic -37.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000Ca+2 +1.000UO2+2 +3.000CO3-2 = Ca2UO2(CO3)3 + log_k +30.80 #20GRE/GAO + delta_h -47.000 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -4177.690 kJ/mol + -analytic 22.56595E+0 00.00000E+0 24.54981E+2 00.00000E+0 00.00000E+0 + ++3.000Ca+2 -6.000H+ +1.000Am+3 +6.000H2O = Ca3(Am(OH)6)+3 + log_k -60.70 #07RAB/ALT + -analytic -60.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++3.000Ca+2 -6.000H+ +1.000Cm+3 +6.000H2O = Ca3(Cm(OH)6)+3 + log_k -60.70 #07RAB/ALT + -analytic -60.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++3.000Ca+2 +1.000Eu+3 -6.000H+ +6.000H2O = Ca3(Eu(OH)6)+3 + log_k -60.70 #07RAB/ALT + -analytic -60.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++3.000Ca+2 -6.000H+ +1.000Ho+3 +6.000H2O = Ca3(Ho(OH)6)+3 + log_k -60.70 #07RAB/ALT + -analytic -60.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++3.000Ca+2 +1.000NpO2+ -5.000H+ +5.000H2O = Ca3(NpO2(OH)5)+2 + log_k -54.80 #20GRE/GAO + -analytic -54.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++3.000Ca+2 +1.000Sm+3 -6.000H+ +6.000H2O = Ca3(Sm(OH)6)+3 + log_k -60.70 #07RAB/ALT + -analytic -60.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++4.000Ca+2 +1.000Pu+4 -8.000H+ +8.000H2O = Ca4Pu(OH)8+4 + log_k -56.97 #20GRE/GAO + -analytic -56.97000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++4.000Ca+2 +1.000Th+4 -8.000H+ +8.000H2O = Ca4Th(OH)8+4 + log_k -63.10 #08ALT/NEC + -analytic -63.10000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000B(OH)4- = CaB(OH)4+ + log_k +1.80 #97CRO + -analytic 18.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000CO3-2 = CaCO3 + log_k +3.22 #96BOU1 + delta_h +14.830 #kJ/mol +# Enthalpy of formation: -1203.400 kJ/mol 96BOU1 + -analytic 58.18104E-1 00.00000E+0 -77.46248E+1 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000CrO4-2 = CaCrO4 + log_k +2.77 #00PER/PAL + -analytic 27.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000F- = CaF+ + log_k +0.94 #96BOU + delta_h +17.238 #kJ/mol 96BOU +# Enthalpy of formation: -861.112 kJ/mol + -analytic 39.59968E-1 00.00000E+0 -90.04034E+1 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000I- = CaI+ + log_k +0.14 #92JOH/OEL + -analytic 14.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +2.000I- = CaI2 + log_k -0.02 #92JOH/OEL + -analytic -20.00000E-3 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000Pu+4 -4.000H+ +1.000HIsa- +4.000H2O = CaPu(OH)4(HIsa)+ + log_k -1.66 #18TAS/GAO1 + -analytic -16.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000Pu+4 -5.000H+ +1.000HIsa- +5.000H2O = CaPu(OH)5(HIsa) + log_k -12.70 #18TAS/GAO1 + -analytic -12.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ca+2 +1.000UO2+2 +3.000CO3-2 = CaUO2(CO3)3-2 + log_k +27.00 #20GRE/GAO + delta_h -47.000 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -3634.690 kJ/mol + -analytic 18.76595E+0 00.00000E+0 24.54981E+2 00.00000E+0 00.00000E+0 + ++1.000Cd+2 +1.000CO3-2 = Cd(CO3) + log_k +4.70 #91RAI/FEL1 + delta_h +4.299 #kJ/mol +# Enthalpy of formation: -746.851 kJ/mol + -analytic 54.53152E-1 00.00000E+0 -22.45524E+1 00.00000E+0 00.00000E+0 + ++1.000Cd+2 +2.000CO3-2 = Cd(CO3)2-2 + log_k +6.50 #91RAI/FEL1 + -analytic 65.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Cd+2 +1.000H2(PO4)- = Cd(H2PO4)+ + log_k +1.80 #01AYA/MAD + -analytic 18.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Cd+2 +1.000H+ +1.000CO3-2 = Cd(HCO3)+ + log_k +11.83 #93STI/PAR + -analytic 11.83000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Cd+2 +2.000HS- = Cd(HS)2 + log_k +14.43 #99WAN/TES + -analytic 14.43000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Cd+2 +1.000NH3 = Cd(NH3)+2 + log_k +2.52 + -analytic 25.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Cd+2 +2.000NH3 = Cd(NH3)2+2 + log_k +4.87 + delta_h -27.965 #kJ/mol +# Enthalpy of formation: -266.225 kJ/mol + -analytic -29.25770E-3 00.00000E+0 14.60714E+2 00.00000E+0 00.00000E+0 + ++1.000Cd+2 +3.000NH3 = Cd(NH3)3+2 + log_k +5.93 #ANDRA report (C RP 0ENQ 02-001, Interpolated + -analytic 59.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Cd+2 +4.000NH3 = Cd(NH3)4+2 + log_k +7.30 + delta_h -49.714 #kJ/mol +# Enthalpy of formation: -450.314 kJ/mol + -analytic -14.09519E-1 00.00000E+0 25.96743E+2 00.00000E+0 00.00000E+0 + ++1.000Cd+2 +1.000NO3- = Cd(NO3)+ + log_k +0.46 #74FED/ROB in 82HÖG + delta_h -21.757 #kJ/mol 74NAU/RYZ in 91BAL/NOR +# Enthalpy of formation: -304.527 kJ/mol + -analytic -33.51663E-1 00.00000E+0 11.36447E+2 00.00000E+0 00.00000E+0 + ++1.000Cd+2 +2.000NO3- = Cd(NO3)2 + log_k +0.17 #97CRO + -analytic 17.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Cd+2 -1.000H+ +1.000H2O = Cd(OH)+ + log_k -10.08 #81BAE/MES + delta_h +54.810 #kJ/mol 81BAE/MES +# Enthalpy of formation: -306.940 kJ/mol + -analytic -47.77002E-2 00.00000E+0 -28.62926E+2 00.00000E+0 00.00000E+0 + ++1.000Cd+2 -2.000H+ +2.000H2O = Cd(OH)2 + log_k -20.90 #91RAI/FEL1 + delta_h +114.900 #kJ/mol +# Enthalpy of formation: -532.680 kJ/mol + -analytic -77.03841E-2 00.00000E+0 -60.01645E+2 00.00000E+0 00.00000E+0 + ++1.000Cd+2 -3.000H+ +3.000H2O = Cd(OH)3- + log_k -33.30 #81BAE/MES + delta_h +156.416 #kJ/mol +# Enthalpy of formation: -776.994 kJ/mol + -analytic -58.97093E-1 00.00000E+0 -81.70177E+2 00.00000E+0 00.00000E+0 + ++1.000Cd+2 -4.000H+ +4.000H2O = Cd(OH)4-2 + log_k -47.48 #91RAI/FEL1 + delta_h +229.570 #kJ/mol +# Enthalpy of formation: -989.669 kJ/mol + -analytic -72.61062E-1 00.00000E+0 -11.99128E+3 00.00000E+0 00.00000E+0 + ++1.000Cd+2 +1.000Pyrophos-4 = Cd(Pyrophos)-2 + log_k +8.70 #92CLE/DER + -analytic 87.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Cd+2 +1.000S2O3-2 = Cd(S2O3) + log_k +2.46 + delta_h +5.405 #kJ/mol +# Enthalpy of formation: -722.801 kJ/mol 74NAU/RYZ + -analytic 34.06915E-1 00.00000E+0 -28.23228E+1 00.00000E+0 00.00000E+0 + ++1.000Cd+2 +1.000SeO4-2 = Cd(SeO4) + log_k +2.27 #05OLI/NOL + delta_h +8.300 #kJ/mol 05OLI/NOL +# Enthalpy of formation: -671.120 kJ/mol + -analytic 37.24098E-1 00.00000E+0 -43.35392E+1 00.00000E+0 00.00000E+0 + ++1.000Cd+2 +1.000SO4-2 = Cd(SO4) + log_k +2.37 #97MAR/SMI + delta_h +8.700 #kJ/mol 97MAR/SMI +# Enthalpy of formation: -976.560 kJ/mol + -analytic 38.94175E-1 00.00000E+0 -45.44326E+1 00.00000E+0 00.00000E+0 + ++1.000Cd+2 +2.000SO4-2 = Cd(SO4)2-2 + log_k +3.44 #76SMI/MAR + -analytic 34.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++4.000Cd+2 -4.000H+ +4.000H2O = Cd4(OH)4+4 + log_k -32.07 + delta_h +172.135 #kJ/mol +# Enthalpy of formation: -1274.865 kJ/mol 99YUN/GLU + -analytic -19.13243E-1 00.00000E+0 -89.91237E+2 00.00000E+0 00.00000E+0 + ++1.000Cd+2 +1.000Br- = CdBr+ + log_k +2.16 + delta_h -7.959 #kJ/mol +# Enthalpy of formation: -205.289 kJ/mol + -analytic 76.56431E-2 00.00000E+0 41.57275E+1 00.00000E+0 00.00000E+0 + ++1.000Cd+2 +2.000Br- = CdBr2 + log_k +2.92 + delta_h -15.743 #kJ/mol +# Enthalpy of formation: -334.482 kJ/mol + -analytic 16.19448E-2 00.00000E+0 82.23142E+1 00.00000E+0 00.00000E+0 + ++1.000Cd+2 +3.000Br- = CdBr3- + log_k +3.19 + delta_h -28.846 #kJ/mol +# Enthalpy of formation: -468.995 kJ/mol + -analytic -18.63602E-1 00.00000E+0 15.06732E+2 00.00000E+0 00.00000E+0 + ++1.000Cd+2 +1.000Cl- = CdCl+ + log_k +1.97 #76BAE/MES + delta_h -5.520 #kJ/mol +# Enthalpy of formation: -248.520 kJ/mol + -analytic 10.02938E-1 00.00000E+0 28.83297E+1 00.00000E+0 00.00000E+0 + ++1.000Cd+2 +2.000Cl- = CdCl2 + log_k +2.59 #76BAE/MES + delta_h -14.068 #kJ/mol +# Enthalpy of formation: -424.148 kJ/mol + -analytic 12.53922E-2 00.00000E+0 73.48228E+1 00.00000E+0 00.00000E+0 + ++1.000Cd+2 +3.000Cl- = CdCl3- + log_k +2.40 #76BAE/MES + delta_h -25.804 #kJ/mol +# Enthalpy of formation: -602.963 kJ/mol + -analytic -21.20667E-1 00.00000E+0 13.47837E+2 00.00000E+0 00.00000E+0 + ++1.000Cd+2 +4.000Cl- = CdCl4-2 + log_k +1.47 #76BAE/MES + delta_h -44.765 #kJ/mol +# Enthalpy of formation: -789.004 kJ/mol + -analytic -63.72491E-1 00.00000E+0 23.38239E+2 00.00000E+0 00.00000E+0 + ++1.000Cd+2 -1.000H+ +1.000H2(PO4)- = CdHPO4 + log_k -2.38 #01AYA/MAD + -analytic -23.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Cd+2 +1.000HS- = CdHS+ + log_k +7.38 #99WAN/TES + -analytic 73.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Cd+2 +1.000I- = CdI+ + log_k +2.09 + delta_h -8.739 #kJ/mol +# Enthalpy of formation: -141.439 kJ/mol + -analytic 55.89929E-2 00.00000E+0 45.64698E+1 00.00000E+0 00.00000E+0 + ++1.000Cd+2 +2.000I- = CdI2 + log_k +3.53 + delta_h -18.988 #kJ/mol +# Enthalpy of formation: -208.468 kJ/mol + -analytic 20.34452E-2 00.00000E+0 99.18123E+1 00.00000E+0 00.00000E+0 + ++1.000Cd+2 +3.000I- = CdI3- + log_k +4.64 + delta_h -38.648 #kJ/mol +# Enthalpy of formation: -284.907 kJ/mol + -analytic -21.30839E-1 00.00000E+0 20.18726E+2 00.00000E+0 00.00000E+0 + ++1.000Cd+2 +4.000I- = CdI4-2 + log_k +5.48 + delta_h -75.610 #kJ/mol +# Enthalpy of formation: -378.649 kJ/mol + -analytic -77.66303E-1 00.00000E+0 39.49385E+2 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000CH4 = CH3- + log_k -46.00 #18BLA/BUR + -analytic -46.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000CH4 +1.000Hg+2 = CH3Hg+ + log_k +3.00 #18BLA/BUR + -analytic 30.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000Cl- +1.000CH4 +1.000Hg+2 = CH3HgCl + log_k +8.45 #18BLA/BUR + -analytic 84.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000CO3-2 +1.000CH4 +1.000Hg+2 = CH3HgCO3- + log_k +9.10 #18BLA/BUR + -analytic 91.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000CO3-2 +1.000CH4 +1.000Hg+2 = CH3HgHCO3 + log_k +15.93 #18BLA/BUR + -analytic 15.93000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-2.000H+ +1.000CH4 +1.000H2O +1.000Hg+2 = CH3HgOH + log_k -1.53 #18BLA/BUR + -analytic -15.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-2.000H+ +1.000HS- +1.000CH4 +1.000Hg+2 = CH3HgS- + log_k +7.00 #18BLA/BUR + -analytic 70.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000HS- +1.000CH4 +1.000Hg+2 = CH3HgSH + log_k +17.50 #18BLA/BUR + -analytic 17.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000SO4-2 +1.000CH4 +1.000Hg+2 = CH3HgSO4- + log_k +5.64 #18BLA/BUR + -analytic 56.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-2.000e- +2.000Cl- = Cl2 + log_k -47.21 + delta_h +310.760 #kJ/mol +# Enthalpy of formation: -23.400 kJ/mol 82WAG/EVA + -analytic 72.32815E-1 00.00000E+0 -16.23213E+3 00.00000E+0 00.00000E+0 + +-8.000H+ -8.000e- +1.000Cl- +4.000H2O = ClO4- + log_k -187.79 + delta_h +1182.300 #kJ/mol +# Enthalpy of formation: -128.100 kJ/mol 89COX/WAG + -analytic 19.34007E+0 00.00000E+0 -61.75583E+3 00.00000E+0 00.00000E+0 + ++1.000Cm+3 +1.000Acetate- = Cm(Acetate)+2 + log_k +3.01 #11RIC/GRI + -analytic 30.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Cm+3 +2.000Acetate- = Cm(Acetate)2+ + log_k +4.96 #12GRI/GAR2 + -analytic 49.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Cm+3 +3.000Acetate- = Cm(Acetate)3 + log_k +6.30 #69MOS + -analytic 63.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Cit-3 +1.000Cm+3 = Cm(Cit) + log_k +8.55 #Analogy with Am + -analytic 85.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000Cit-3 +1.000Cm+3 = Cm(Cit)2-3 + log_k +13.90 #Analogy with Am + -analytic 13.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000CO3-2 +1.000Cm+3 = Cm(CO3)+ + log_k +7.90 #06DUR/CER + delta_h +16.981 #kJ/mol +# Enthalpy of formation: -1273.250 kJ/mol + -analytic 10.87494E+0 00.00000E+0 -88.69794E+1 00.00000E+0 00.00000E+0 + ++2.000CO3-2 +1.000Cm+3 = Cm(CO3)2- + log_k +12.60 #06DUR/CER + -analytic 12.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++3.000CO3-2 +1.000Cm+3 = Cm(CO3)3-3 + log_k +14.60 #06DUR/CER + -analytic 14.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Edta-4 +1.000Cm+3 = Cm(Edta)- + log_k +19.67 #Analogy with Am(Edta)- + -analytic 19.67000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000H2(PO4)- +1.000Cm+3 = Cm(H2PO4)+2 + log_k +2.46 #20GRE/GAO + -analytic 24.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000Cit-3 +1.000Cm+3 = Cm(HCit)+ + log_k +12.86 #Analogy with Am + -analytic 12.86000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000H+ +2.000Cit-3 +1.000Cm+3 = Cm(HCit)2- + log_k +23.52 #Analogy with Am + -analytic 23.52000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000Edta-4 +1.000Cm+3 = Cm(HEdta) + log_k +21.84 #Analogy with Am(HEdta) + -analytic 21.84000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000H2(PO4)- +1.000Cm+3 = Cm(HPO4)+ + log_k -1.69 #Estimated by correlation with An(III) in function of ionic radii + -analytic -16.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-2.000H+ +2.000H2(PO4)- +1.000Cm+3 = Cm(HPO4)2- + log_k -5.19 #Estimated by correlation with An(III) in function of ionic radii + -analytic -51.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000NO3- +1.000Cm+3 = Cm(NO3)+2 + log_k +1.28 #20GRE/GAO + delta_h +1.800 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -820.050 kJ/mol + -analytic 15.95346E-1 00.00000E+0 -94.02055E+0 00.00000E+0 00.00000E+0 + ++2.000NO3- +1.000Cm+3 = Cm(NO3)2+ + log_k +0.88 #20GRE/GAO + delta_h +10.800 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -1017.900 kJ/mol + -analytic 27.72079E-1 00.00000E+0 -56.41233E+1 00.00000E+0 00.00000E+0 + ++1.000Nta-3 +1.000Cm+3 = Cm(Nta) + log_k +13.00 #Analogy with Am(Nta)(aq) + -analytic 13.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000Cm+3 +1.000H2O = Cm(OH)+2 + log_k -7.20 #03GUI/FAN + delta_h +38.510 #kJ/mol +# Enthalpy of formation: -862.320 kJ/mol + -analytic -45.33376E-2 00.00000E+0 -20.11517E+2 00.00000E+0 00.00000E+0 + +-2.000H+ +1.000HGlu- +1.000Cm+3 +2.000H2O = Cm(OH)2(HGlu) + log_k -10.97 #Analogy with Pu(OH)2(HIsa)(aq) + -analytic -10.97000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-2.000H+ +1.000HIsa- +1.000Cm+3 +2.000H2O = Cm(OH)2(HIsa) + log_k -10.97 #Analogy with Pu(OH)2(HIsa)(aq) + -analytic -10.97000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-2.000H+ +1.000Cm+3 +2.000H2O = Cm(OH)2+ + log_k -15.10 #03GUI/FAN + delta_h +91.646 #kJ/mol +# Enthalpy of formation: -1095.013 kJ/mol + -analytic 95.56900E-2 00.00000E+0 -47.87004E+2 00.00000E+0 00.00000E+0 + +-3.000H+ +1.000Cm+3 +3.000H2O = Cm(OH)3 + log_k -26.20 #03GUI/FAN + delta_h +153.826 #kJ/mol +# Enthalpy of formation: -1318.663 kJ/mol + -analytic 74.91584E-2 00.00000E+0 -80.34892E+2 00.00000E+0 00.00000E+0 + ++1.000Ox-2 +1.000Cm+3 = Cm(Ox)+ + log_k +6.48 #95AKR/BOU + -analytic 64.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000Ox-2 +1.000Cm+3 = Cm(Ox)2- + log_k +10.40 #95AKR/BOU + -analytic 10.40000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++3.000Ox-2 +1.000Cm+3 = Cm(Ox)3-3 + log_k +12.84 #95AKR/BOU + -analytic 12.84000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Cm+3 +1.000Phthalat-2 = Cm(Phthalat)+ + log_k +4.93 #11GRI/COL2 from 95PAN/KLE + -analytic 49.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-2.000H+ +1.000H2(PO4)- +1.000Cm+3 = Cm(PO4) + log_k -7.65 #Estimated by correlation with An(III) in function of ionic radii. + -analytic -76.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-4.000H+ +2.000H2(PO4)- +1.000Cm+3 = Cm(PO4)2-3 + log_k -19.20 #Estimated by correlation with An(III) in function of ionic radii + -analytic -19.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000SO4-2 +1.000Cm+3 = Cm(SO4)+ + log_k +3.50 #20GRE/GAO + delta_h +40.000 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -1484.340 kJ/mol + -analytic 10.50770E+0 00.00000E+0 -20.89346E+2 00.00000E+0 00.00000E+0 + ++2.000SO4-2 +1.000Cm+3 = Cm(SO4)2- + log_k +5.00 #20GRE/GAO + delta_h +70.000 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -2363.680 kJ/mol + -analytic 17.26347E+0 00.00000E+0 -36.56355E+2 00.00000E+0 00.00000E+0 + ++1.000Cl- +1.000Cm+3 = CmCl+2 + log_k +0.24 #20GRE/GAO + delta_h +44.483 #kJ/mol +# Enthalpy of formation: -737.597 kJ/mol + -analytic 80.33087E-1 00.00000E+0 -23.23509E+2 00.00000E+0 00.00000E+0 + ++2.000Cl- +1.000Cm+3 = CmCl2+ + log_k -0.81 #20GRE/GAO + delta_h +54.900 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -894.260 kJ/mol + -analytic 88.08067E-1 00.00000E+0 -28.67627E+2 00.00000E+0 00.00000E+0 + ++1.000F- +1.000Cm+3 = CmF+2 + log_k +3.40 #20GRE/GAO + delta_h +12.100 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -938.250 kJ/mol + -analytic 55.19829E-1 00.00000E+0 -63.20270E+1 00.00000E+0 00.00000E+0 + ++2.000F- +1.000Cm+3 = CmF2+ + log_k +5.80 #20GRE/GAO + delta_h +45.100 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -1240.600 kJ/mol + -analytic 13.70118E+0 00.00000E+0 -23.55737E+2 00.00000E+0 00.00000E+0 + ++3.000F- +1.000Cm+3 = CmF3 + log_k +11.18 #69AZI/LYL + delta_h +15.371 #kJ/mol +# Enthalpy of formation: -1605.678 kJ/mol + -analytic 13.87288E+0 00.00000E+0 -80.28832E+1 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000CO3-2 +1.000Cm+3 = CmHCO3+2 + log_k +13.43 #03GUI/FAN, same as Am + -analytic 13.43000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000H4(SiO4) +1.000Cm+3 = CmSiO(OH)3+2 + log_k -2.31 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN + delta_h +47.963 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -2028.231 kJ/mol + -analytic 60.92757E-1 00.00000E+0 -25.05282E+2 00.00000E+0 00.00000E+0 + ++4.000H+ +2.000e- +1.000CO3-2 -2.000H2O = CO + log_k +11.60 + delta_h -17.390 #kJ/mol +# Enthalpy of formation: -120.960 kJ/mol 82WAG/EVA + -analytic 85.53403E-1 00.00000E+0 90.83430E+1 00.00000E+0 00.00000E+0 + ++1.000Co+2 +2.000HS- = Co(HS)2 + log_k +8.77 #66KHO; Uncertainty to include available data. + -analytic 87.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Co+2 -1.000H+ +1.000H2O = Co(OH)+ + log_k -9.23 #98PLY/ZHA1 + delta_h +45.962 #kJ/mol +# Enthalpy of formation: -297.468 kJ/mol + -analytic -11.77803E-1 00.00000E+0 -24.00762E+2 00.00000E+0 00.00000E+0 + ++1.000Co+2 -2.000H+ +2.000H2O = Co(OH)2 + log_k -18.60 #98PLY/ZHA1 + delta_h +105.707 #kJ/mol +# Enthalpy of formation: -523.552 kJ/mol + -analytic -80.92855E-3 00.00000E+0 -55.21461E+2 00.00000E+0 00.00000E+0 + ++1.000Co+2 -3.000H+ +3.000H2O = Co(OH)3- + log_k -31.70 #98PLY/ZHA1 + delta_h +160.297 #kJ/mol +# Enthalpy of formation: -754.792 kJ/mol + -analytic -36.17171E-1 00.00000E+0 -83.72895E+2 00.00000E+0 00.00000E+0 + ++1.000Co+2 -4.000H+ +4.000H2O = Co(OH)4-2 + log_k -46.42 #98PLY/ZHA1 + delta_h +214.483 #kJ/mol +# Enthalpy of formation: -986.435 kJ/mol + -analytic -88.44191E-1 00.00000E+0 -11.20323E+3 00.00000E+0 00.00000E+0 + ++1.000Co+2 +1.000SeO4-2 = Co(SeO4) + log_k +2.70 #05OLI/NOL + delta_h -3.617 #kJ/mol +# Enthalpy of formation: -664.716 kJ/mol + -analytic 20.66329E-1 00.00000E+0 18.89291E+1 00.00000E+0 00.00000E+0 + ++2.000H+ +1.000CO3-2 -1.000H2O = CO2 + log_k +16.68 + delta_h -23.860 #kJ/mol +# Enthalpy of formation: -413.260 kJ/mol 89COX/WAG + -analytic 12.49991E+0 00.00000E+0 12.46295E+2 00.00000E+0 00.00000E+0 + ++2.000Co+2 -1.000H+ +1.000H2O = Co2(OH)+3 + log_k -9.83 #98PLY/ZHA1 + delta_h +30.030 #kJ/mol +# Enthalpy of formation: -371.000 kJ/mol 98PLY/ZHA1 + -analytic -45.68970E-1 00.00000E+0 -15.68576E+2 00.00000E+0 00.00000E+0 + ++4.000Co+2 -4.000H+ +4.000H2O = Co4(OH)4+4 + log_k -29.88 #98PLY/ZHA1 + delta_h +149.720 #kJ/mol +# Enthalpy of formation: -1224.000 kJ/mol 98PLY/ZHA1 + -analytic -36.50182E-1 00.00000E+0 -78.20420E+2 00.00000E+0 00.00000E+0 + ++1.000Co+2 +1.000Cl- = CoCl+ + log_k +0.57 #81TUR/WHI; Uncertainty to include available data. + delta_h -2.180 #kJ/mol +# Enthalpy of formation: -226.859 kJ/mol + -analytic 18.80804E-2 00.00000E+0 11.38693E+1 00.00000E+0 00.00000E+0 + ++1.000Co+2 +2.000Cl- = CoCl2 + log_k +0.02 #06BLA/IGN; Uncertainty from 89PAN/SUS + delta_h +4.074 #kJ/mol 06BLA/IGN +# Enthalpy of formation: -387.686 kJ/mol + -analytic 73.37342E-2 00.00000E+0 -21.27998E+1 00.00000E+0 00.00000E+0 + ++1.000Co+2 +3.000Cl- = CoCl3- + log_k -1.71 #06BLA/IGN; Uncertainty 89PAN/SUS + delta_h +6.688 #kJ/mol 06BLA/IGN +# Enthalpy of formation: -552.152 kJ/mol + -analytic -53.83127E-2 00.00000E+0 -34.93386E+1 00.00000E+0 00.00000E+0 + ++1.000Co+2 +4.000Cl- = CoCl4-2 + log_k -2.09 #06BLA/IGN + delta_h +22.570 #kJ/mol 06BLA/IGN +# Enthalpy of formation: -703.350 kJ/mol + -analytic 18.64094E-1 00.00000E+0 -11.78913E+2 00.00000E+0 00.00000E+0 + ++1.000Co+2 +1.000CO3-2 = CoCO3 + log_k +4.23 #97MAR/SMI; Uncertainty to include available data. + -analytic 42.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Co+2 +1.000F- = CoF+ + log_k +1.50 #97MAR/SMI + delta_h -0.631 #kJ/mol +# Enthalpy of formation: -393.580 kJ/mol + -analytic 13.89454E-1 00.00000E+0 32.95943E+0 00.00000E+0 00.00000E+0 + ++1.000Co+2 +1.000H+ +1.000CO3-2 = CoHCO3+ + log_k +12.22 #97MAR/SMI; Uncertainty to include available data. + -analytic 12.22000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Co+2 -1.000H+ +1.000H2(PO4)- = CoHPO4 + log_k -4.15 #97MAR/SMI; Uncertainty to include available data and is preliminary. + -analytic -41.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Co+2 +1.000HS- = CoHS+ + log_k +5.67 #66KHO; Uncertainty to include available data. + -analytic 56.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Co+2 +1.000S2O3-2 = CoS2O3 + log_k +2.05 #51DEN/MON + -analytic 20.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Co+2 +1.000SO4-2 = CoSO4 + log_k +2.30 #97MAR/SMI; Uncertainty to include available data. + delta_h +2.092 #kJ/mol 74NAU/RYZ +# Enthalpy of formation: -964.848 kJ/mol + -analytic 26.66503E-1 00.00000E+0 -10.92728E+1 00.00000E+0 00.00000E+0 + ++1.000H2(PO4)- +1.000Cr+3 = Cr(H2PO4)+2 + log_k +2.56 #66LAH/ADI + -analytic 25.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000H2(PO4)- +1.000Cr+3 = Cr(HPO4)+ + log_k +2.25 #76ALE/MAS + -analytic 22.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +2.000CO3-2 +1.000Cr+3 +1.000H2O = Cr(OH)(CO3)2-2 + log_k +9.73 #07RAI/MOO + -analytic 97.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000Cr+2 +1.000H2O = Cr(OH)+ + log_k -5.30 #83MIC/DEB, 04CHI + delta_h +30.327 #kJ/mol +# Enthalpy of formation: -413.117 kJ/mol + -analytic 13.06233E-3 00.00000E+0 -15.84090E+2 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000Cr+3 +1.000H2O = Cr(OH)+2 + log_k -3.42 #04RAI/MOO + delta_h +37.222 #kJ/mol +# Enthalpy of formation: -489.108 kJ/mol + -analytic 31.01014E-1 00.00000E+0 -19.44240E+2 00.00000E+0 00.00000E+0 + +-2.000H+ +1.000Cr+3 +2.000H2O = Cr(OH)2+ + log_k -8.90 #11GRI/COL4 + delta_h +93.198 #kJ/mol +# Enthalpy of formation: -718.961 kJ/mol + -analytic 74.27589E-1 00.00000E+0 -48.68071E+2 00.00000E+0 00.00000E+0 + +-3.000H+ +1.000Cr+3 +3.000H2O = Cr(OH)3 + log_k -14.34 #04RAI/MOO + delta_h +143.704 #kJ/mol +# Enthalpy of formation: -954.285 kJ/mol + -analytic 10.83586E+0 00.00000E+0 -75.06183E+2 00.00000E+0 00.00000E+0 + +-3.000H+ +1.000H2(PO4)- +1.000Cr+3 +3.000H2O = Cr(OH)3(H2PO4)- + log_k -11.56 #04RAI/MOO + -analytic -11.56000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-3.000H+ +2.000H2(PO4)- +1.000Cr+3 +3.000H2O = Cr(OH)3(H2PO4)2-2 + log_k -10.86 #04RAI/MOO + -analytic -10.86000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-4.000H+ +1.000H2(PO4)- +1.000Cr+3 +3.000H2O = Cr(OH)3(HPO4)-2 + log_k -19.58 #04RAI/MOO + -analytic -19.58000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-5.000H+ +1.000H2(PO4)- +1.000Cr+3 +3.000H2O = Cr(OH)3(PO4)-3 + log_k -30.24 #98ZIE/JON + -analytic -30.24000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-4.000H+ +1.000Cr+3 +4.000H2O = Cr(OH)4- + log_k -25.86 #04RAI/MOO + delta_h +193.614 #kJ/mol +# Enthalpy of formation: -1190.205 kJ/mol + -analytic 80.59717E-1 00.00000E+0 -10.11316E+3 00.00000E+0 00.00000E+0 + +-4.000H+ +1.000CO3-2 +1.000Cr+3 +4.000H2O = Cr(OH)4(CO3)-3 + log_k -25.69 #07RAI/MOO + -analytic -25.69000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-5.000H+ +2.000H2(PO4)- +1.000Cr+3 +4.000H2O = Cr(OH)4(HPO4)(H2PO4)-4 + log_k -28.76 #98ZIE/JON + delta_h +14.000 #kJ/mol 98ZIE/JON +# Enthalpy of formation: -3975.020 kJ/mol + -analytic -26.30731E+0 00.00000E+0 -73.12709E+1 00.00000E+0 00.00000E+0 + +-1.000H+ +2.000Cl- +1.000Cr+3 +1.000H2O = Cr(OH)Cl2 + log_k -5.73 + delta_h +32.720 #kJ/mol +# Enthalpy of formation: -827.770 kJ/mol 76DEL/HEP + -analytic 22.97936E-4 00.00000E+0 -17.09085E+2 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000CO3-2 +1.000Cr+3 +1.000H2O = Cr(OH)CO3 + log_k +4.00 #07RAI/MOO + -analytic 40.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-2.000H+ +2.000Cr+3 +2.000H2O = Cr2(OH)2+4 + log_k -4.00 #11GRI/COL4 + -analytic -40.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000H+ +2.000CrO4-2 -1.000H2O = Cr2O7-2 + log_k +14.75 #87PAL/WES, 04CHI + delta_h -3.752 #kJ/mol +# Enthalpy of formation: -1475.923 kJ/mol + -analytic 14.09268E+0 00.00000E+0 19.59806E+1 00.00000E+0 00.00000E+0 + +-4.000H+ +3.000Cr+3 +4.000H2O = Cr3(OH)4+5 + log_k -7.60 #11GRI/COL4 + -analytic -76.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Br- +1.000Cr+3 = CrBr+2 + log_k -0.62 + delta_h +22.588 #kJ/mol +# Enthalpy of formation: -339.322 kJ/mol 76DEL/HEP + -analytic 33.37248E-1 00.00000E+0 -11.79853E+2 00.00000E+0 00.00000E+0 + ++1.000Cl- +1.000Cr+2 = CrCl+ + log_k +5.60 #91ALL/BRO + delta_h -20.200 #kJ/mol 91ALL/BRO +# Enthalpy of formation: -344.894 kJ/mol + -analytic 20.61112E-1 00.00000E+0 10.55119E+2 00.00000E+0 00.00000E+0 + ++1.000Cl- +1.000Cr+3 = CrCl+2 + log_k +0.62 #64SIL/MAR + delta_h +20.920 #kJ/mol 64SIL/MAR +# Enthalpy of formation: -386.660 kJ/mol + -analytic 42.85027E-1 00.00000E+0 -10.92728E+2 00.00000E+0 00.00000E+0 + ++2.000Cl- +1.000Cr+3 = CrCl2+ + log_k -0.71 #64SIL/MAR + delta_h +20.920 #kJ/mol 64SIL/MAR +# Enthalpy of formation: -553.740 kJ/mol + -analytic 29.55027E-1 00.00000E+0 -10.92728E+2 00.00000E+0 00.00000E+0 + ++1.000F- +1.000Cr+3 = CrF+2 + log_k +5.21 #81TUR/WHI + delta_h -2.510 #kJ/mol 53HEP/JOL +# Enthalpy of formation: -578.360 kJ/mol + -analytic 47.70267E-1 00.00000E+0 13.11064E+1 00.00000E+0 00.00000E+0 + ++2.000F- +1.000Cr+3 = CrF2+ + log_k +9.31 #81TUR/WHI + delta_h -0.418 #kJ/mol 53HEP/JOL +# Enthalpy of formation: -911.618 kJ/mol + -analytic 92.36770E-1 00.00000E+0 21.83366E+0 00.00000E+0 00.00000E+0 + ++3.000F- +1.000Cr+3 = CrF3 + log_k +11.91 #81TUR/WHI + -analytic 11.91000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000H+ +1.000Cl- +1.000CrO4-2 -1.000H2O = CrO3Cl- + log_k +8.08 + delta_h +5.450 #kJ/mol +# Enthalpy of formation: -754.800 kJ/mol 76DEL/HEP + -analytic 90.34799E-1 00.00000E+0 -28.46733E+1 00.00000E+0 00.00000E+0 + ++1.000SO4-2 +1.000Cr+3 = CrSO4+ + log_k +4.61 #81TUR/WHI + -analytic 46.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Cs+ +1.000Cit-3 = Cs(Cit)-2 + log_k +0.98 #95AKR/BOU + -analytic 98.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Cs+ +1.000Edta-4 = Cs(Edta)-3 + log_k +1.30 #95AKR/BOU + -analytic 13.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Cs+ +1.000Nta-3 = Cs(Nta)-2 + log_k +0.85 #95AKR/BOU + -analytic 85.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Cs+ -1.000H+ +1.000H2O = Cs(OH) + log_k -15.64 + delta_h +65.736 #kJ/mol +# Enthalpy of formation: -478.094 kJ/mol 97SHO/SAS2 + -analytic -41.23547E-1 00.00000E+0 -34.33630E+2 00.00000E+0 00.00000E+0 + ++1.000Cs+ +1.000Br- = CsBr + log_k +0.10 + delta_h +5.912 #kJ/mol +# Enthalpy of formation: -373.497 kJ/mol + -analytic 11.35738E-1 00.00000E+0 -30.88053E+1 00.00000E+0 00.00000E+0 + ++1.000Cs+ +1.000Cl- = CsCl + log_k -0.09 + delta_h +7.514 #kJ/mol +# Enthalpy of formation: -417.566 kJ/mol + -analytic 12.26396E-1 00.00000E+0 -39.24836E+1 00.00000E+0 00.00000E+0 + ++1.000Cs+ +1.000F- = CsF + log_k -0.38 + delta_h +2.436 #kJ/mol +# Enthalpy of formation: -590.913 kJ/mol + -analytic 46.76888E-3 00.00000E+0 -12.72411E+1 00.00000E+0 00.00000E+0 + ++1.000Cs+ +1.000I- = CsI + log_k +1.05 + delta_h -0.071 #kJ/mol +# Enthalpy of formation: -314.850 kJ/mol + -analytic 10.37561E-1 00.00000E+0 37.08588E-1 00.00000E+0 00.00000E+0 + ++1.000Cu+2 +1.000B(OH)4- = Cu(B(OH)4)+ + log_k +7.13 #80BAS + -analytic 71.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Cu+2 +2.000B(OH)4- = Cu(B(OH)4)2 + log_k +12.45 #80BAS + -analytic 12.45000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Cu+2 +3.000B(OH)4- = Cu(B(OH)4)3- + log_k +15.17 #80BAS + -analytic 15.17000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Cu+2 +2.000CO3-2 = Cu(CO3)2-2 + log_k +10.30 #07POW/BRO + delta_h +36.616 #kJ/mol +# Enthalpy of formation: -1248.945 kJ/mol + -analytic 16.71485E+0 00.00000E+0 -19.12587E+2 00.00000E+0 00.00000E+0 + ++1.000Cu+ +2.000HS- = Cu(HS)2- + log_k +17.18 #99MON/SEW + delta_h -78.863 #kJ/mol +# Enthalpy of formation: -40.875 kJ/mol + -analytic 33.63795E-1 00.00000E+0 41.19301E+2 00.00000E+0 00.00000E+0 + ++1.000Cu+2 -1.000H+ +1.000H2O = Cu(OH)+ + log_k -7.97 #97PLY/WAN + delta_h +36.000 #kJ/mol 76ARE/CAL in 97PLY/WAN +# Enthalpy of formation: -184.930 kJ/mol + -analytic -16.63071E-1 00.00000E+0 -18.80411E+2 00.00000E+0 00.00000E+0 + ++1.000Cu+2 -2.000H+ +2.000H2O = Cu(OH)2 + log_k -16.23 #97PLY/WAN + delta_h +92.820 #kJ/mol 76ARE/CAL in 97PLY/WAN +# Enthalpy of formation: -413.940 kJ/mol + -analytic 31.36597E-3 00.00000E+0 -48.48326E+2 00.00000E+0 00.00000E+0 + ++1.000Cu+ -2.000H+ +2.000H2O = Cu(OH)2- + log_k -18.20 #11PAL + delta_h +57.672 #kJ/mol +# Enthalpy of formation: -443.399 kJ/mol + -analytic -80.96299E-1 00.00000E+0 -30.12418E+2 00.00000E+0 00.00000E+0 + ++1.000Cu+2 -3.000H+ +3.000H2O = Cu(OH)3- + log_k -26.63 #36DOW/JOH in 97PLY/WAN + delta_h +114.482 #kJ/mol +# Enthalpy of formation: -678.107 kJ/mol + -analytic -65.73615E-1 00.00000E+0 -59.79811E+2 00.00000E+0 00.00000E+0 + ++1.000Cu+2 -4.000H+ +4.000H2O = Cu(OH)4-2 + log_k -39.73 #36DOW/JOH, 67AKH in 97PLY/WAN + -analytic -39.73000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Cu+2 +1.000SeO4-2 = Cu(SeO4) + log_k +2.20 #Upper value suggested in 05OLI/NOL + -analytic 22.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000Cu+2 -1.000H+ +1.000H2O = Cu2(OH)+3 + log_k -6.71 #97PLY/WAN + delta_h +46.100 #kJ/mol 97ROB/STE +# Enthalpy of formation: -109.930 kJ/mol + -analytic 13.66373E-1 00.00000E+0 -24.07971E+2 00.00000E+0 00.00000E+0 + ++2.000Cu+2 -2.000H+ +2.000H2O = Cu2(OH)2+2 + log_k -10.55 #97PLY/WAN + delta_h +75.400 #kJ/mol 97PLY/WAN +# Enthalpy of formation: -366.460 kJ/mol + -analytic 26.59513E-1 00.00000E+0 -39.38416E+2 00.00000E+0 00.00000E+0 + ++2.000Cu+ +4.000Cl- = Cu2Cl4-2 + log_k +10.55 #80FRIN in 00PUI/TAX + delta_h -54.860 #kJ/mol 00PUI/TAX +# Enthalpy of formation: -582.002 kJ/mol + -analytic 93.89406E-2 00.00000E+0 28.65537E+2 00.00000E+0 00.00000E+0 + ++2.000Cu+ -1.000H+ +3.000HS- = Cu2S(HS)2-2 + log_k +29.87 #99MON/SEW + delta_h -314.862 #kJ/mol +# Enthalpy of formation: -222.586 kJ/mol + -analytic -25.29145E+0 00.00000E+0 16.44639E+3 00.00000E+0 00.00000E+0 + ++3.000Cu+2 -4.000H+ +4.000H2O = Cu3(OH)4+2 + log_k -20.94 #76ARE/CAL in 97PLY/WAN + delta_h +110.000 #kJ/mol 76ARE/CAL in 97PLY/WAN +# Enthalpy of formation: -838.620 kJ/mol + -analytic -16.68827E-1 00.00000E+0 -57.45700E+2 00.00000E+0 00.00000E+0 + ++3.000Cu+ +6.000Cl- = Cu3Cl6-3 + log_k +15.99 #80FRI in 00PUI/TAX + delta_h +124.510 #kJ/mol 00PUI/TAX +# Enthalpy of formation: -666.203 kJ/mol + -analytic 37.80322E+0 00.00000E+0 -65.03610E+2 00.00000E+0 00.00000E+0 + ++1.000Cu+ +1.000Cl- = CuCl + log_k +3.30 #98XIA/GAM + delta_h +3.763 #kJ/mol +# Enthalpy of formation: -92.728 kJ/mol + -analytic 39.59249E-1 00.00000E+0 -19.65552E+1 00.00000E+0 00.00000E+0 + ++1.000Cu+2 +1.000Cl- = CuCl+ + log_k +0.64 #97WAN/ZHA + delta_h +8.700 #kJ/mol 97WAN/ZHA +# Enthalpy of formation: -93.480 kJ/mol + -analytic 21.64175E-1 00.00000E+0 -45.44326E+1 00.00000E+0 00.00000E+0 + ++1.000Cu+2 +2.000Cl- = CuCl2 + log_k +0.60 #97WAN/ZHA + delta_h +23.000 #kJ/mol 97WAN/ZHA +# Enthalpy of formation: -246.260 kJ/mol + -analytic 46.29427E-1 00.00000E+0 -12.01374E+2 00.00000E+0 00.00000E+0 + ++1.000Cu+ +2.000Cl- = CuCl2- + log_k +5.68 #97WAN/ZHA + delta_h -14.250 #kJ/mol 84FRI in 97WAN/ZHA +# Enthalpy of formation: -277.821 kJ/mol + -analytic 31.83507E-1 00.00000E+0 74.43293E+1 00.00000E+0 00.00000E+0 + ++1.000Cu+2 +3.000Cl- = CuCl3- + log_k -1.28 #97WAN/ZHA + delta_h +22.200 #kJ/mol 97WAN/ZHA +# Enthalpy of formation: -414.140 kJ/mol + -analytic 26.09273E-1 00.00000E+0 -11.59587E+2 00.00000E+0 00.00000E+0 + ++1.000Cu+ +3.000Cl- = CuCl3-2 + log_k +5.03 #97WAN/ZHA + delta_h -27.330 #kJ/mol 97WAN/ZHA +# Enthalpy of formation: -457.981 kJ/mol + -analytic 24.19895E-2 00.00000E+0 14.27545E+2 00.00000E+0 00.00000E+0 + ++1.000Cu+2 +4.000Cl- = CuCl4-2 + log_k -3.98 #97WAN/ZHA + delta_h +28.000 #kJ/mol 97WAN/ZHA +# Enthalpy of formation: -575.420 kJ/mol + -analytic 92.53894E-2 00.00000E+0 -14.62542E+2 00.00000E+0 00.00000E+0 + ++1.000Cu+2 +1.000CO3-2 = CuCO3 + log_k +6.75 #07POW/BRO + delta_h +10.400 #kJ/mol 89SOL/BYR +# Enthalpy of formation: -599.930 kJ/mol + -analytic 85.72002E-1 00.00000E+0 -54.32298E+1 00.00000E+0 00.00000E+0 + ++1.000Cu+2 +1.000H+ +1.000CO3-2 = CuHCO3+ + log_k +12.17 #07POW/BRO + delta_h -5.841 #kJ/mol +# Enthalpy of formation: -616.172 kJ/mol + -analytic 11.14670E+0 00.00000E+0 30.50967E+1 00.00000E+0 00.00000E+0 + ++1.000Cu+ +1.000HS- = CuHS + log_k +13.00 #99MON/SEW + delta_h -44.866 #kJ/mol +# Enthalpy of formation: +9.422 kJ/mol + -analytic 51.39814E-1 00.00000E+0 23.43514E+2 00.00000E+0 00.00000E+0 + ++1.000Cu+ -1.000H+ +1.000H2O = CuOH + log_k -7.68 #11PAL + -analytic -76.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Cu+ +1.000S2O3-2 = CuS2O3- + log_k +10.13 + delta_h -51.130 #kJ/mol +# Enthalpy of formation: -632.828 kJ/mol + -analytic 11.72409E-1 00.00000E+0 26.70706E+2 00.00000E+0 00.00000E+0 + ++1.000Cu+2 +1.000SO4-2 = CuSO4 + log_k +2.31 + delta_h +5.102 #kJ/mol +# Enthalpy of formation: -839.338 kJ/mol + -analytic 32.03832E-1 00.00000E+0 -26.64960E+1 00.00000E+0 00.00000E+0 + ++1.000Eu+3 +1.000Acetate- = Eu(Acetate)+2 + log_k +2.90 #12GRI/GAR2 + -analytic 29.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Eu+3 +2.000Acetate- = Eu(Acetate)2+ + log_k +4.80 #12GRI/GAR2 + -analytic 48.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Eu+3 +3.000Acetate- = Eu(Acetate)3 + log_k +5.60 #12GRI/GAR2 + -analytic 56.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Eu+3 +1.000Cit-3 = Eu(Cit) + log_k +8.55 #Analogy with Am + -analytic 85.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Eu+3 +2.000Cit-3 = Eu(Cit)2-3 + log_k +13.90 #Analogy with Am + -analytic 13.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Eu+3 +1.000CO3-2 = Eu(CO3)+ + log_k +7.90 #95SPA/BRU + delta_h +26.150 #kJ/mol +# Enthalpy of formation: -1254.406 kJ/mol + -analytic 12.48128E+0 00.00000E+0 -13.65910E+2 00.00000E+0 00.00000E+0 + ++1.000Eu+3 +2.000CO3-2 = Eu(CO3)2- + log_k +12.90 #95SPA/BRU + -analytic 12.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Eu+3 +3.000CO3-2 = Eu(CO3)3-3 + log_k +14.80 #05VER/VIT2 + -analytic 14.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Eu+3 +1.000Edta-4 = Eu(Edta)- + log_k +19.67 #Analoly with Am(Edta)- + -analytic 19.67000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Eu+3 +1.000H2(PO4)- = Eu(H2PO4)+2 + log_k +2.40 #95SPA/BRU + -analytic 24.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Eu+3 +1.000H+ +1.000Cit-3 = Eu(HCit)+ + log_k +12.86 #Analogy with Am + -analytic 12.86000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Eu+3 +2.000H+ +2.000Cit-3 = Eu(HCit)2- + log_k +23.52 #Analogy with Am + -analytic 23.52000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Eu+3 +1.000H+ +1.000CO3-2 = Eu(HCO3)+2 + log_k +12.43 #95SPA/BRU + -analytic 12.43000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Eu+3 +1.000H+ +1.000Edta-4 = Eu(HEdta) + log_k +21.84 #Analogy with Am(HEdta) + -analytic 21.84000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Eu+3 -1.000H+ +1.000H2(PO4)- = Eu(HPO4)+ + log_k -1.51 #95SPA/BRU + -analytic -15.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Eu+3 -2.000H+ +2.000H2(PO4)- = Eu(HPO4)2- + log_k -4.82 #95SPA/BRU + -analytic -48.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Eu+3 +1.000Malonate-2 = Eu(Malonate)+ + log_k +5.43 #13GRI/CAM + -analytic 54.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Eu+3 +2.000Malonate-2 = Eu(Malonate)2- + log_k +7.78 #13GRI/CAM + -analytic 77.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Eu+3 +1.000NO3- = Eu(NO3)+2 + log_k +1.21 #09RAO/TIA1 (Calculated usig SIT) + -analytic 12.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Eu+3 +1.000Nta-3 = Eu(Nta) + log_k +13.00 #Analogy with Am(Nta)(aq) + -analytic 13.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Eu+3 -1.000H+ +1.000H2O = Eu(OH)+2 + log_k -7.80 #95SPA/BRU + delta_h +51.104 #kJ/mol +# Enthalpy of formation: -840.051 kJ/mol + -analytic 11.53036E-1 00.00000E+0 -26.69348E+2 00.00000E+0 00.00000E+0 + ++1.000Eu+3 -2.000H+ +1.000HGlu- +2.000H2O = Eu(OH)2(HGlu) + log_k -10.97 #Analogy with Pu(OH)2(HIsa)(aq) + -analytic -10.97000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Eu+3 -2.000H+ +1.000HIsa- +2.000H2O = Eu(OH)2(HIsa) + log_k -10.97 #Analogy with Pu(OH)2(HIsa)(aq) + -analytic -10.97000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Eu+3 -2.000H+ +2.000H2O = Eu(OH)2+ + log_k -15.70 #07NEC/ALT2 + delta_h +104.240 #kJ/mol +# Enthalpy of formation: -1072.744 kJ/mol + -analytic 25.62064E-1 00.00000E+0 -54.44834E+2 00.00000E+0 00.00000E+0 + ++1.000Eu+3 -3.000H+ +3.000H2O = Eu(OH)3 + log_k -26.20 #07NEC/ALT2 + delta_h +162.995 #kJ/mol +# Enthalpy of formation: -1299.819 kJ/mol + -analytic 23.55498E-1 00.00000E+0 -85.13822E+2 00.00000E+0 00.00000E+0 + ++1.000Eu+3 -4.000H+ +4.000H2O = Eu(OH)4- + log_k -40.70 #07NEC/ALT2 + delta_h +235.317 #kJ/mol +# Enthalpy of formation: -1513.326 kJ/mol + -analytic 52.57687E-2 00.00000E+0 -12.29146E+3 00.00000E+0 00.00000E+0 + ++1.000Eu+3 +1.000Ox-2 = Eu(Ox)+ + log_k +6.55 #Richard et al. 2011. Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR + -analytic 65.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Eu+3 +2.000Ox-2 = Eu(Ox)2- + log_k +10.93 # Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR + -analytic 10.93000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Eu+3 +3.000Ox-2 = Eu(Ox)3-3 + log_k +12.48 #Richard et al. 2011. Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR + -analytic 12.48000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Eu+3 +1.000Phthalat-2 = Eu(Phthalat)+ + log_k +4.96 #11GRI/COL2 + -analytic 49.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Eu+3 +2.000Phthalat-2 = Eu(Phthalat)2- + log_k +7.34 #11GRI/COL2 + -analytic 73.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Eu+3 -2.000H+ +1.000H2(PO4)- = Eu(PO4) + log_k -7.36 #95SPA/BRU + -analytic -73.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Eu+3 -4.000H+ +2.000H2(PO4)- = Eu(PO4)2-3 + log_k -18.46 #95SPA/BRU + -analytic -18.46000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Eu+3 +1.000SO4-2 = Eu(SO4)+ + log_k +3.50 #95SPA/BRU + delta_h +15.577 #kJ/mol +# Enthalpy of formation: -1499.088 kJ/mol + -analytic 62.28973E-1 00.00000E+0 -81.36434E+1 00.00000E+0 00.00000E+0 + ++1.000Eu+3 +2.000SO4-2 = Eu(SO4)2- + log_k +5.20 #95SPA/BRU + delta_h +23.017 #kJ/mol +# Enthalpy of formation: -2400.987 kJ/mol + -analytic 92.32405E-1 00.00000E+0 -12.02262E+2 00.00000E+0 00.00000E+0 + ++1.000Eu+3 +1.000Succinat-2 = Eu(Succinat)+ + log_k +4.36 #13GRI/CAM + -analytic 43.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Eu+3 +2.000Succinat-2 = Eu(Succinat)2- + log_k +6.50 #13GRI/CAM + -analytic 65.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Eu+3 +1.000Br- = EuBr+2 + log_k +0.25 #95SPA/BRU + delta_h +1.397 #kJ/mol +# Enthalpy of formation: -725.337 kJ/mol + -analytic 49.47439E-2 00.00000E+0 -72.97039E+0 00.00000E+0 00.00000E+0 + ++1.000Eu+3 +2.000Br- = EuBr2+ + log_k -0.09 #95SPA/BRU + delta_h +7.625 #kJ/mol +# Enthalpy of formation: -840.520 kJ/mol + -analytic 12.45843E-1 00.00000E+0 -39.82815E+1 00.00000E+0 00.00000E+0 + ++1.000Eu+3 +1.000Cl- = EuCl+2 + log_k +0.76 #Original data 01LUO/BYR and 04LUO/BYR + delta_h +19.940 #kJ/mol 00YEH +# Enthalpy of formation: -752.465 kJ/mol + -analytic 42.53338E-1 00.00000E+0 -10.41539E+2 00.00000E+0 00.00000E+0 + ++1.000Eu+3 +2.000Cl- = EuCl2+ + log_k -0.05 #95SPA/BRU + delta_h +22.870 #kJ/mol +# Enthalpy of formation: -916.614 kJ/mol + -analytic 39.56652E-1 00.00000E+0 -11.94583E+2 00.00000E+0 00.00000E+0 + ++1.000Eu+3 +1.000F- = EuF+2 + log_k +4.33 #07LUO/BYR + delta_h +8.190 #kJ/mol 04LUO/MIL +# Enthalpy of formation: -932.485 kJ/mol + -analytic 57.64826E-1 00.00000E+0 -42.77935E+1 00.00000E+0 00.00000E+0 + ++1.000Eu+3 +2.000F- = EuF2+ + log_k +6.55 #Original data from 99SCH/BYR and 04LUO/BYR + delta_h +18.580 #kJ/mol 04LUO/MIL +# Enthalpy of formation: -1257.445 kJ/mol + -analytic 98.05076E-1 00.00000E+0 -97.05010E+1 00.00000E+0 00.00000E+0 + ++1.000Eu+3 +3.000F- = EuF3 + log_k +10.60 #95SPA/BRU + delta_h +27.850 #kJ/mol +# Enthalpy of formation: -1583.524 kJ/mol + -analytic 15.47911E+0 00.00000E+0 -14.54707E+2 00.00000E+0 00.00000E+0 + ++1.000Eu+3 -1.000H+ +1.000H4(SiO4) = EuSiO(OH)3+2 + log_k -2.62 #Original data 07THA/SIN and 96JEN/CHO1 + -analytic -26.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+3 +1.000B(OH)4- = Fe(B(OH)4)+2 + log_k +8.58 #80BAS + -analytic 85.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+3 +2.000B(OH)4- = Fe(B(OH)4)2+ + log_k +15.54 #80BAS + -analytic 15.54000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+3 +1.000Cit-3 = Fe(Cit) + log_k +12.65 #95AKR/BOU + -analytic 12.65000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+2 +1.000Cit-3 = Fe(Cit)- + log_k +6.10 #95AKR/BOU + -analytic 61.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+3 -1.000H+ +1.000Cit-3 +1.000H2O = Fe(Cit)(OH)- + log_k +10.33 #95AKR/BOU + -analytic 10.33000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+3 +2.000Cit-3 = Fe(Cit)2-3 + log_k +18.15 #95AKR/BOU + -analytic 18.15000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+2 +2.000CO3-2 = Fe(CO3)2-2 + log_k +7.04 #13LEM/BER + delta_h +58.257 #kJ/mol +# Enthalpy of formation: -1382.499 kJ/mol + -analytic 17.24619E+0 00.00000E+0 -30.42975E+2 00.00000E+0 00.00000E+0 + ++1.000Fe+3 +3.000CO3-2 = Fe(CO3)3-3 + log_k +24.00 #05GRI in 13LEM/BER + -analytic 24.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+3 +1.000Edta-4 = Fe(Edta)- + log_k +27.70 #95AKR/BOU + -analytic 27.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+2 +1.000Edta-4 = Fe(Edta)-2 + log_k +16.02 #95AKR/BOU + -analytic 16.02000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+2 +2.000H+ +1.000Cit-3 = Fe(H2Cit)+ + log_k +13.64 #91DUF/JOH + -analytic 13.64000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+3 +2.000H+ +1.000Cit-3 = Fe(H2Cit)+2 + log_k +14.13 #82NAM/PAL + -analytic 14.13000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+2 +1.000H2(PO4)- = Fe(H2PO4)+ + log_k +2.70 #20LEM/PAL + -analytic 27.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+3 +1.000H2(PO4)- = Fe(H2PO4)+2 + log_k +5.43 #Recalculated from 72NRIa in 20LEM/PAL + -analytic 54.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+3 -1.000H+ +1.000H4(SiO4) = Fe(H3SiO4)+2 + log_k +0.36 #88CHA/NEW + -analytic 36.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+2 +1.000H+ +1.000Cit-3 = Fe(HCit) + log_k +10.02 #95AKR/BOU + -analytic 10.02000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+3 +1.000H+ +2.000Cit-3 = Fe(HCit)(Cit)-2 + log_k +19.30 #95AKR/BOU + -analytic 19.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+3 +1.000H+ +1.000Cit-3 = Fe(HCit)+ + log_k +13.56 #95AKR/BOU + -analytic 13.56000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+3 +2.000H+ +2.000Cit-3 = Fe(HCit)2- + log_k +24.92 #95AKR/BOU + -analytic 24.92000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+3 +1.000H+ +1.000Edta-4 = Fe(HEdta) + log_k +29.20 #95AKR/BOU + -analytic 29.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+2 +1.000H+ +1.000Edta-4 = Fe(HEdta)- + log_k +18.30 #95AKR/BOU + -analytic 18.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+2 +1.000H+ +1.000Nta-3 = Fe(HNta) + log_k +12.30 #95AKR/BOU + -analytic 12.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+3 +1.000H+ +1.000Ox-2 = Fe(HOx)+2 + log_k +9.30 #95AKR/BOU + -analytic 93.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+2 -1.000H+ +1.000H2(PO4)- = Fe(HPO4) + log_k -3.61 #USGS original + -analytic -36.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+2 +1.000HS- = Fe(HS)+ + log_k +4.34 #04CHI + -analytic 43.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+2 +2.000HS- = Fe(HS)2 + log_k +6.45 #04CHI + -analytic 64.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+3 +1.000H+ +1.000SeO3-2 = Fe(HSeO3)+2 + log_k +12.35 #01SEB/POT2 + -analytic 12.35000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+2 +1.000NH3 = Fe(NH3)+2 + log_k +1.30 #82SCH + -analytic 13.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+2 +2.000NH3 = Fe(NH3)2+2 + log_k +2.10 #82SCH + -analytic 21.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+2 +4.000NH3 = Fe(NH3)4+2 + log_k +3.60 #82SCH + -analytic 36.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+3 +1.000NO3- = Fe(NO3)+2 + log_k +0.95 #HATCHES 8.0 1996 + -analytic 95.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+3 +1.000Nta-3 = Fe(Nta) + log_k +18.60 #95AKR/BOU + -analytic 18.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+2 +1.000Nta-3 = Fe(Nta)- + log_k +10.60 #95AKR/BOU + -analytic 10.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+3 +2.000Nta-3 = Fe(Nta)2-3 + log_k +27.00 #95AKR/BOU + -analytic 27.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+2 +2.000Nta-3 = Fe(Nta)2-4 + log_k +13.50 #95AKR/BOU + -analytic 13.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+2 -1.000H+ +1.000Cit-3 +1.000H2O = Fe(OH)(Cit)-2 + log_k -0.86 #91DUF/JOH + -analytic -86.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+3 -1.000H+ +1.000Edta-4 +1.000H2O = Fe(OH)(Edta)-2 + log_k +20.84 #95AKR/BOU + -analytic 20.84000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+2 -1.000H+ +1.000Edta-4 +1.000H2O = Fe(OH)(Edta)-3 + log_k +6.40 #95AKR/BOU + -analytic 64.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+3 -1.000H+ +1.000Nta-3 +1.000H2O = Fe(OH)(Nta)- + log_k +14.60 #95AKR/BOU + -analytic 14.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+2 -1.000H+ +1.000Nta-3 +1.000H2O = Fe(OH)(Nta)-2 + log_k -0.12 #95AKR/BOU + -analytic -12.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+2 -1.000H+ +1.000H2O = Fe(OH)+ + log_k -9.25 #21RIB/BEG + delta_h +40.921 #kJ/mol 21RIB/BEG +# Enthalpy of formation: -335.204 kJ/mol + -analytic -20.80949E-1 00.00000E+0 -21.37453E+2 00.00000E+0 00.00000E+0 + ++1.000Fe+3 -1.000H+ +1.000H2O = Fe(OH)+2 + log_k -2.15 #13LEM/BER + delta_h +38.800 #kJ/mol 13LEM/BER +# Enthalpy of formation: -297.086 kJ/mol + -analytic 46.47468E-1 00.00000E+0 -20.26665E+2 00.00000E+0 00.00000E+0 + ++1.000Fe+2 -2.000H+ +2.000H2O = Fe(OH)2 + log_k -20.84 #21RIB/BEG + delta_h +114.131 #kJ/mol 21RIB/BEG +# Enthalpy of formation: -547.824 kJ/mol + -analytic -84.51071E-2 00.00000E+0 -59.61477E+2 00.00000E+0 00.00000E+0 + ++1.000Fe+3 -2.000H+ +1.000Cit-3 +2.000H2O = Fe(OH)2(Cit)-2 + log_k +2.90 #95AKR/BOU + -analytic 29.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+3 -2.000H+ +1.000Edta-4 +2.000H2O = Fe(OH)2(Edta)-3 + log_k +10.06 #95AKR/BOU + -analytic 10.06000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+2 -2.000H+ +1.000Edta-4 +2.000H2O = Fe(OH)2(Edta)-4 + log_k -4.40 #95AKR/BOU + -analytic -44.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+3 -2.000H+ +1.000Nta-3 +2.000H2O = Fe(OH)2(Nta)-2 + log_k +6.00 #95AKR/BOU + -analytic 60.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+3 -2.000H+ +2.000H2O = Fe(OH)2+ + log_k -4.80 #13LEM/BER + delta_h +71.546 #kJ/mol 76BAE/MES in 98CHI +# Enthalpy of formation: -550.170 kJ/mol + -analytic 77.34321E-1 00.00000E+0 -37.37108E+2 00.00000E+0 00.00000E+0 + ++1.000Fe+3 -3.000H+ +3.000H2O = Fe(OH)3 + log_k -12.56 #95BOU in 04CHI + delta_h +103.764 #kJ/mol 95BOU in 04CHI +# Enthalpy of formation: -803.782 kJ/mol + -analytic 56.18672E-1 00.00000E+0 -54.19971E+2 00.00000E+0 00.00000E+0 + ++1.000Fe+2 -3.000H+ +3.000H2O = Fe(OH)3- + log_k -33.84 #21RIB/BEG + delta_h +162.231 #kJ/mol 21RIB/BEG +# Enthalpy of formation: -785.554 kJ/mol + -analytic -54.18349E-1 00.00000E+0 -84.73915E+2 00.00000E+0 00.00000E+0 + ++1.000Fe+3 -3.000H+ +1.000Edta-4 +3.000H2O = Fe(OH)3(Edta)-4 + log_k -2.24 #51SCH/HEL + -analytic -22.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+3 -4.000H+ +4.000H2O = Fe(OH)4- + log_k -21.60 #76BAE/MES in 04CHI + delta_h +133.471 #kJ/mol 95BOU in 04CHI +# Enthalpy of formation: -1059.905 kJ/mol + -analytic 17.83115E-1 00.00000E+0 -69.71676E+2 00.00000E+0 00.00000E+0 + ++1.000Fe+2 -4.000H+ +4.000H2O = Fe(OH)4-2 + log_k -46.32 #21RIB/BEG from 56GAY/WOO + delta_h +160.750 #kJ/mol +# Enthalpy of formation: -1072.864 kJ/mol + -analytic -18.15781E+0 00.00000E+0 -83.96557E+2 00.00000E+0 00.00000E+0 + ++1.000Fe+3 -1.000H+ +1.000CO3-2 +1.000H2O = Fe(OH)CO3 + log_k +10.70 #05GRI + -analytic 10.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+2 +1.000Ox-2 = Fe(Ox) + log_k +4.10 #95AKR/BOU + -analytic 41.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+3 +1.000Ox-2 = Fe(Ox)+ + log_k +9.53 #95AKR/BOU + -analytic 95.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+3 +2.000Ox-2 = Fe(Ox)2- + log_k +15.75 #95AKR/BOU + -analytic 15.75000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+2 +2.000Ox-2 = Fe(Ox)2-2 + log_k +6.20 #95AKR/BOU + -analytic 62.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+3 +3.000Ox-2 = Fe(Ox)3-3 + log_k +20.20 #95AKR/BOU + -analytic 20.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+2 +3.000Ox-2 = Fe(Ox)3-4 + log_k +5.22 #95AKR/BOU + -analytic 52.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+3 -2.000H+ +1.000H2(PO4)- = Fe(PO4) + log_k +3.44 #Recalculated from 07IUL/CIA in 20LEM/PAL + -analytic 34.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+3 +1.000SeO3-2 = Fe(SeO3)+ + log_k +11.15 #05OLI/NOL + -analytic 11.15000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+2 +1.000SeO4-2 = Fe(SeO4) + log_k +2.71 #01SEB/POT2 + delta_h -12.425 #kJ/mol +# Enthalpy of formation: -706.220 kJ/mol + -analytic 53.32334E-2 00.00000E+0 64.90029E+1 00.00000E+0 00.00000E+0 + ++1.000Fe+2 +1.000SO4-2 = Fe(SO4) + log_k +2.44 #13LEM/BER + delta_h +8.400 #kJ/mol 13LEM/BER +# Enthalpy of formation: -991.235 kJ/mol + -analytic 39.11617E-1 00.00000E+0 -43.87626E+1 00.00000E+0 00.00000E+0 + ++1.000Fe+3 +1.000SO4-2 = Fe(SO4)+ + log_k +4.25 #13LEM/BER + delta_h +26.000 #kJ/mol Suggested but not selected 13LEM/BER +# Enthalpy of formation: -933.396 kJ/mol + -analytic 88.05004E-1 00.00000E+0 -13.58075E+2 00.00000E+0 00.00000E+0 + ++1.000Fe+3 +2.000SO4-2 = Fe(SO4)2- + log_k +6.22 #91PEA/BER in 98CHI + -analytic 62.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000Fe+3 -2.000H+ +2.000Cit-3 +2.000H2O = Fe2(Cit)2(OH)2-2 + log_k +17.00 #95AKR/BOU + -analytic 17.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000Fe+3 -2.000H+ +2.000Edta-4 +2.000H2O = Fe2(OH)2(Edta)2-4 + log_k +40.00 #95AKR/BOU + -analytic 40.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000Fe+3 -2.000H+ +2.000H2O = Fe2(OH)2+4 + log_k -2.82 #13LEM/BER + delta_h +44.000 #kJ/mol 13LEM/BER +# Enthalpy of formation: -627.772 kJ/mol + -analytic 48.88469E-1 00.00000E+0 -22.98280E+2 00.00000E+0 00.00000E+0 + ++3.000Fe+3 -4.000H+ +4.000H2O = Fe3(OH)4+5 + log_k -6.30 #76BAE/MES in 98CHI + delta_h +59.831 #kJ/mol 76BAE/MES +# Enthalpy of formation: -1233.657 kJ/mol + -analytic 41.81941E-1 00.00000E+0 -31.25191E+2 00.00000E+0 00.00000E+0 + ++1.000Fe+3 +1.000Br- = FeBr+2 + log_k +0.70 #88CHA/NEW + -analytic 70.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+3 +2.000Br- = FeBr2+ + log_k +0.90 #96FAL/REA + -analytic 90.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+2 +1.000Cl- = FeCl+ + log_k +1.00 #Suggested in 13LEM/BER + delta_h +21.551 #kJ/mol 13LEM/BER +# Enthalpy of formation: -235.824 kJ/mol + -analytic 47.75573E-1 00.00000E+0 -11.25687E+2 00.00000E+0 00.00000E+0 + ++1.000Fe+3 +1.000Cl- = FeCl+2 + log_k +1.52 #13LEM/BER + delta_h +22.500 #kJ/mol 13LEM/BER +# Enthalpy of formation: -194.636 kJ/mol + -analytic 54.61831E-1 00.00000E+0 -11.75257E+2 00.00000E+0 00.00000E+0 + ++1.000Fe+3 +2.000Cl- = FeCl2+ + log_k +2.22 #13LEM/BER + -analytic 22.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+3 +3.000Cl- = FeCl3 + log_k +1.02 #13LEM/BER + -analytic 10.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+3 +4.000Cl- = FeCl4- + log_k -0.98 #13LEM/BER + -analytic -98.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+2 +1.000CO3-2 = FeCO3 + log_k +5.27 #13LEM/BER + delta_h -3.367 #kJ/mol +# Enthalpy of formation: -768.892 kJ/mol + -analytic 46.80127E-1 00.00000E+0 17.58707E+1 00.00000E+0 00.00000E+0 + ++1.000Fe+3 +1.000CrO4-2 = FeCrO4+ + log_k +7.80 #96BAR/PAL + delta_h +19.100 #kJ/mol 96BAR/PAL +# Enthalpy of formation: -909.956 kJ/mol + -analytic 11.14618E+0 00.00000E+0 -99.76625E+1 00.00000E+0 00.00000E+0 + ++1.000Fe+2 +1.000F- = FeF+ + log_k +1.70 #13LEM/BER + -analytic 17.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+3 +1.000F- = FeF+2 + log_k +6.09 #20LEM/PAL + delta_h +12.800 #kJ/mol 20LEM/PAL +# Enthalpy of formation: -372.606 kJ/mol + -analytic 83.32464E-1 00.00000E+0 -66.85906E+1 00.00000E+0 00.00000E+0 + ++1.000Fe+3 +2.000F- = FeF2+ + log_k +10.41 #Calculated in 20LEM/PAL + delta_h +22.000 #kJ/mol Calculated in 20LEM/PAL +# Enthalpy of formation: -698.756 kJ/mol + -analytic 14.26423E+0 00.00000E+0 -11.49140E+2 00.00000E+0 00.00000E+0 + ++1.000Fe+3 +2.000H+ +1.000Pyrophos-4 = FeH2Pyrophos+ + log_k +26.00 #88CHA/NEW + -analytic 26.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+3 +1.000I- = FeI+2 + log_k +2.10 #96BOU2 + -analytic 21.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Fe+3 +1.000S2O3-2 = FeS2O3+ + log_k +3.90 #82SCH + -analytic 39.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000Adipate-2 = H(Adipate)- + log_k +5.45 #04MAR/SMI + -analytic 54.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-2.000H+ +1.000H3(AsO3) = H(AsO3)-2 + log_k -23.62 #79IVA/VOR + -analytic -23.62000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000AsO4-3 = H(AsO4)-2 + log_k +11.60 + delta_h -18.200 #kJ/mol +# Enthalpy of formation: -906.340 kJ/mol 09RAN/FUG + -analytic 84.11497E-1 00.00000E+0 95.06522E+1 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000Cit-3 = H(Cit)-2 + log_k +6.36 #05HUM/AND + delta_h +3.300 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1516.620 kJ/mol + -analytic 69.38135E-1 00.00000E+0 -17.23710E+1 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000Edta-4 = H(Edta)-3 + log_k +11.24 #05HUM/AND + delta_h -19.800 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1724.600 kJ/mol + -analytic 77.71189E-1 00.00000E+0 10.34226E+2 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000Malonate-2 = H(Malonate)- + log_k +5.71 #13GRI/CAM + -analytic 57.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000Nta-3 = H(Nta)-2 + log_k +10.28 #95AKR/BOU + -analytic 10.28000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000Ox-2 = H(Ox)- + log_k +4.25 #05HUM/AND + delta_h +7.300 #kJ/mol 05HUM/AND +# Enthalpy of formation: -823.360 kJ/mol + -analytic 55.28905E-1 00.00000E+0 -38.13056E+1 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000Pyrophos-4 = H(Pyrophos)-3 + log_k +9.40 #92GRE/FUG + -analytic 94.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000S2O3-2 = H(S2O3)- + log_k +1.72 #04CHI + delta_h +8.253 #kJ/mol +# Enthalpy of formation: -644.033 kJ/mol + -analytic 31.65864E-1 00.00000E+0 -43.10842E+1 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000SeO3-2 = H(SeO3)- + log_k +8.36 #05OLI/NOL + delta_h -5.170 #kJ/mol +# Enthalpy of formation: -512.330 kJ/mol 05OLI/NOL + -analytic 74.54255E-1 00.00000E+0 27.00479E+1 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000SeO4-2 = H(SeO4)- + log_k +1.75 #05OLI/NOL + delta_h +20.800 #kJ/mol 05OLI/NOL +# Enthalpy of formation: -582.700 kJ/mol + -analytic 53.94004E-1 00.00000E+0 -10.86460E+2 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000SO3-2 = H(SO3)- + log_k +7.17 #85GOL/PAR + delta_h +3.668 #kJ/mol +# Enthalpy of formation: -627.392 kJ/mol + -analytic 78.12606E-1 00.00000E+0 -19.15930E+1 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000SO4-2 = H(SO4)- + log_k +1.98 + delta_h +22.440 #kJ/mol +# Enthalpy of formation: -886.900 kJ/mol 92GRE/FUG + -analytic 59.11319E-1 00.00000E+0 -11.72123E+2 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000Suberate-2 = H(Suberate)- + log_k +5.40 #31GAN/ING + -analytic 54.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000Succinat-2 = H(Succinat)- + log_k +5.71 #13GRI/CAM + -analytic 57.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000H+ +1.000Adipate-2 = H2(Adipate) + log_k +9.89 #04MAR/SMI + -analytic 98.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000H3(AsO3) = H2(AsO3)- + log_k -9.22 + delta_h +27.410 #kJ/mol +# Enthalpy of formation: -714.790 kJ/mol 10RAN/FUG + -analytic -44.17974E-1 00.00000E+0 -14.31724E+2 00.00000E+0 00.00000E+0 + ++2.000H+ +1.000AsO4-3 = H2(AsO4)- + log_k +18.37 + delta_h -21.420 #kJ/mol +# Enthalpy of formation: -909.560 kJ/mol 09RAN/FUG + -analytic 14.61738E+0 00.00000E+0 11.18845E+2 00.00000E+0 00.00000E+0 + ++2.000H+ +1.000Cit-3 = H2(Cit)- + log_k +11.14 #05HUM/AND + delta_h +0.900 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1519.020 kJ/mol + -analytic 11.29767E+0 00.00000E+0 -47.01027E+0 00.00000E+0 00.00000E+0 + ++2.000H+ +1.000Edta-4 = H2(Edta)-2 + log_k +18.04 #05HUM/AND + delta_h -35.000 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1739.800 kJ/mol + -analytic 11.90826E+0 00.00000E+0 18.28177E+2 00.00000E+0 00.00000E+0 + ++2.000H+ +1.000Malonate-2 = H2(Malonate) + log_k +8.67 #13GRI/CAM + -analytic 86.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000H+ +1.000Nta-3 = H2(Nta)- + log_k +13.20 #95AKR/BOU + -analytic 13.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000H+ +1.000Ox-2 = H2(Ox) + log_k +5.65 #05HUM/AND + delta_h +10.600 #kJ/mol 05HUM/AND +# Enthalpy of formation: -820.060 kJ/mol + -analytic 75.07040E-1 00.00000E+0 -55.36766E+1 00.00000E+0 00.00000E+0 + ++2.000H+ +1.000Pyrophos-4 = H2(Pyrophos)-2 + log_k +16.05 #92GRE/FUG + -analytic 16.05000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000H+ +1.000S2O3-2 = H2(S2O3) + log_k +2.32 #04CHI + delta_h +22.917 #kJ/mol +# Enthalpy of formation: -629.369 kJ/mol + -analytic 63.34886E-1 00.00000E+0 -11.97038E+2 00.00000E+0 00.00000E+0 + ++2.000H+ +1.000SeO3-2 = H2(SeO3) + log_k +11.00 #05OLI/NOL + delta_h +1.840 #kJ/mol +# Enthalpy of formation: -505.320 kJ/mol 05OLI/NOL + -analytic 11.32235E+0 00.00000E+0 -96.10989E+0 00.00000E+0 00.00000E+0 + +-2.000H+ +1.000H4(SiO4) = H2(SiO4)-2 + log_k -23.14 #92GRE/FUG + delta_h +75.000 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -1386.194 kJ/mol + -analytic -10.00056E+0 00.00000E+0 -39.17523E+2 00.00000E+0 00.00000E+0 + ++2.000H+ +1.000SO3-2 = H2(SO3) + log_k +9.03 #85GOL/PAR + delta_h +21.453 #kJ/mol +# Enthalpy of formation: -609.607 kJ/mol + -analytic 12.78840E+0 00.00000E+0 -11.20568E+2 00.00000E+0 00.00000E+0 + ++2.000H+ +1.000Suberate-2 = H2(Suberate) + log_k +9.92 #31GAN/ING + -analytic 99.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000H+ +1.000Succinat-2 = H2(Succinat) + log_k +9.95 #13GRI/CAM + -analytic 99.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000H+ +1.000CrO4-2 = H2CrO4 + log_k +6.32 #76BAE/MES, 04CHI + delta_h +39.596 #kJ/mol +# Enthalpy of formation: -839.404 kJ/mol + -analytic 13.25692E+0 00.00000E+0 -20.68243E+2 00.00000E+0 00.00000E+0 + ++2.000H+ +1.000H2(PO4)- +1.000CrO4-2 -1.000H2O = H2CrPO7- + log_k +9.02 + delta_h -51.490 #kJ/mol +# Enthalpy of formation: -1947.260 kJ/mol 76DEL/HAL + -analytic -66.07802E-5 00.00000E+0 26.89510E+2 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000HGlu- = H2Glu + log_k +3.90 #98ZUB/CAS + -analytic 39.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000HIsa- = H2Isa + log_k +4.00 #05HUM/AND + -analytic 40.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000H+ +1.000MoO4-2 = H2MoO4 + log_k +8.15 #68SAS/SIL, 64AVE/ANA; + -analytic 81.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000H+ +1.000Phthalat-2 = H2Phthalat + log_k +8.32 #10RIC/SAB1 + -analytic 83.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000HS- = H2S + log_k +6.99 + delta_h -22.300 #kJ/mol +# Enthalpy of formation: -38.600 kJ/mol 89COX/WAG + -analytic 30.83208E-1 00.00000E+0 11.64810E+2 00.00000E+0 00.00000E+0 + ++2.000H+ +1.000S2O4-2 = H2S2O4 + log_k +2.80 #04CHI + delta_h +20.193 #kJ/mol +# Enthalpy of formation: -733.307 kJ/mol + -analytic 63.37662E-1 00.00000E+0 -10.54754E+2 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000HSe- = H2Se + log_k +3.85 + delta_h +0.000 #kJ/mol +# Enthalpy of formation: +14.300 kJ/mol 05OLI/NOL + -analytic 38.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++3.000H+ +1.000AsO4-3 = H3(AsO4) + log_k +20.63 + delta_h -14.360 #kJ/mol +# Enthalpy of formation: -902.500 kJ/mol 09RAN/FUG + -analytic 18.11424E+0 00.00000E+0 75.00750E+1 00.00000E+0 00.00000E+0 + ++3.000H+ +1.000Cit-3 = H3(Cit) + log_k +14.27 #05HUM/AND + delta_h -3.600 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1523.520 kJ/mol + -analytic 13.63931E+0 00.00000E+0 18.80411E+1 00.00000E+0 00.00000E+0 + ++3.000H+ +1.000Edta-4 = H3(Edta)- + log_k +21.19 #05HUM/AND + delta_h -27.900 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1732.700 kJ/mol + -analytic 16.30213E+0 00.00000E+0 14.57318E+2 00.00000E+0 00.00000E+0 + ++3.000H+ +1.000Nta-3 = H3(Nta) + log_k +15.33 #95AKR/BOU + -analytic 15.33000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000H2(PO4)- = H3(PO4) + log_k +2.14 #92GRE/FUG + delta_h +8.480 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -1294.120 kJ/mol + -analytic 36.25632E-1 00.00000E+0 -44.29412E+1 00.00000E+0 00.00000E+0 + ++3.000H+ +1.000Pyrophos-4 = H3(Pyrophos)- + log_k +18.30 #92GRE/FUG + -analytic 18.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000H4(SiO4) = H3(SiO4)- + log_k -9.84 #06BLA/PIA; Uncertainty to include available data. + delta_h +29.363 #kJ/mol +# Enthalpy of formation: -1431.831 kJ/mol + -analytic -46.95823E-1 00.00000E+0 -15.33736E+2 00.00000E+0 00.00000E+0 + ++4.000H+ +1.000Edta-4 = H4(Edta) + log_k +23.42 #05HUM/AND + delta_h -26.000 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1730.800 kJ/mol + -analytic 18.86500E+0 00.00000E+0 13.58075E+2 00.00000E+0 00.00000E+0 + ++4.000H+ +1.000Nta-3 = H4(Nta)+ + log_k +16.13 #95AKR/BOU + -analytic 16.13000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++4.000H+ +1.000Pyrophos-4 = H4(Pyrophos) + log_k +19.30 #92GRE/FUG +# Enthalpy of formation: -2280.210 kJ/mol 92GRE/FUG + -analytic 19.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++5.000H+ +1.000Edta-4 = H5(Edta)+ + log_k +24.72 #05HUM/AND + -analytic 24.72000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++6.000H+ +1.000Edta-4 = H6(Edta)+2 + log_k +24.22 #05HUM/AND + -analytic 24.22000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000Acetate- = HAcetate + log_k +4.76 + delta_h +0.250 #kJ/mol +# Enthalpy of formation: -485.760 kJ/mol 82WAG/EVA + -analytic 48.03798E-1 00.00000E+0 -13.05841E+0 00.00000E+0 00.00000E+0 + ++1.000H+ +2.000B(OH)4- -4.000H2O = HB2O4- + log_k +9.17 #97CRO + -analytic 91.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000CO3-2 = HCO3- + log_k +10.33 + delta_h -14.700 #kJ/mol +# Enthalpy of formation: -689.930 kJ/mol 89COX/WAG + -analytic 77.54671E-1 00.00000E+0 76.78345E+1 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000CrO4-2 = HCrO4- + log_k +6.52 #87PAL/WES, 04CHI + delta_h +6.016 #kJ/mol +# Enthalpy of formation: -872.985 kJ/mol + -analytic 75.73958E-1 00.00000E+0 -31.42376E+1 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000H2(PO4)- +1.000CrO4-2 -1.000H2O = HCrPO7-2 + log_k +6.37 + delta_h -36.390 #kJ/mol +# Enthalpy of formation: -1932.160 kJ/mol 76DEL/HEP + -analytic -52.54337E-4 00.00000E+0 19.00782E+2 00.00000E+0 00.00000E+0 + ++4.000CO3-2 +1.000Hf+4 = Hf(CO3)4-4 + log_k +42.90 #analogy with Zr + -analytic 42.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000NO3- +1.000Hf+4 = Hf(NO3)2+2 + log_k +2.49 #65DES/KHO recalculated; Uncertainty to include available data. + -analytic 24.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000Hf+4 +1.000H2O = Hf(OH)+3 + log_k -0.20 #01RAI/XIA; Uncertainty to include available data. + -analytic -20.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-4.000H+ +1.000Hf+4 +4.000H2O = Hf(OH)4 + log_k -11.20 #01RAI/XIA; Uncertainty to include available data. + -analytic -11.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-5.000H+ +1.000Hf+4 +5.000H2O = Hf(OH)5- + log_k -20.30 #01RAI/XIA + -analytic -20.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-6.000H+ +1.000Hf+4 +6.000H2O = Hf(OH)6-2 + log_k -32.80 #01RAI/XIA + -analytic -32.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000SO4-2 +1.000Hf+4 = Hf(SO4)2 + log_k +10.11 #65DES/KHO recalculated;Uncertainty to include available data. + -analytic 10.11000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Br- +1.000Hf+4 = HfBr+3 + log_k +0.38 #67HAL/POH recalculated + -analytic 38.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Cl- +1.000Hf+4 = HfCl+3 + log_k +2.20 #65DES/KHO and others recalculated + -analytic 22.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000Cl- +1.000Hf+4 = HfCl2+2 + log_k +2.05 #65DES/KHO and others recalculated; Uncertainty to include available data. + -analytic 20.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000F- +1.000Hf+4 = HfF+3 + log_k +9.29 #05SAW/THA and others recalculated + -analytic 92.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000F- +1.000Hf+4 = HfF2+2 + log_k +17.85 #05SAW/THA and others recalculated + -analytic 17.85000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++3.000F- +1.000Hf+4 = HfF3+ + log_k +25.08 #05SAW/THA and others recalculated + -analytic 25.08000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++4.000F- +1.000Hf+4 = HfF4 + log_k +31.41 #05SAW/THA and others recalculated + -analytic 31.41000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000I- +1.000Hf+4 = HfI+3 + log_k +0.02 #67HAL/POH recalculated + -analytic 20.00000E-3 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000NO3- +1.000Hf+4 = HfNO3+3 + log_k +1.85 #65DES/KHO 69HAL/SMO recalculated; Uncertainty to include available data. + -analytic 18.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000SO4-2 +1.000Hf+4 = HfSO4+2 + log_k +6.06 #65DES/KHO recalculated; Uncertainty to include available data. + -analytic 60.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000CO3-2 +1.000Hg+2 = Hg(CO3) + log_k +11.47 #05POW/BRO + -analytic 11.47000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000CO3-2 +1.000Hg+2 = Hg(HCO3)+ + log_k +15.80 #05POW/BRO + -analytic 15.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000HS- +1.000Hg+2 = Hg(HS)+ + log_k +30.50 #99BEN/GIL + -analytic 30.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000HS- +1.000Hg+2 = Hg(HS)2 + log_k +37.50 #99BEN/GIL + -analytic 37.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000H2O +1.000Hg+2 = Hg(OH)+ + log_k -3.40 #05POW/BRO + -analytic -34.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-2.000H+ +2.000H2O +1.000Hg+2 = Hg(OH)2 + log_k -5.98 #05POW/BRO + delta_h +51.500 #kJ/mol 05POW/BRO +# Enthalpy of formation: -349.950 kJ/mol + -analytic 30.42413E-1 00.00000E+0 -26.90032E+2 00.00000E+0 00.00000E+0 + +-3.000H+ +3.000H2O +1.000Hg+2 = Hg(OH)3- + log_k -21.10 #05POW/BRO + -analytic -21.10000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000Cl- +1.000H2O +1.000Hg+2 = Hg(OH)Cl + log_k +4.27 #05POW/BRO + -analytic 42.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000CO3-2 +1.000H2O +1.000Hg+2 = Hg(OH)CO3- + log_k +5.33 #05POW/BRO + -analytic 53.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000H2O +1.000Hg2+2 = Hg2(OH)+ + log_k -5.00 #76BAE/MES + -analytic -50.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000H2O +2.000Hg+2 = Hg2(OH)+3 + log_k -3.33 #76BAE/MES + -analytic -33.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-3.000H+ +3.000H2O +3.000Hg+2 = Hg3(OH)3+3 + log_k -6.42 #76BAE/MES + -analytic -64.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Cl- +1.000Hg+2 = HgCl+ + log_k +7.31 #05POW/BRO + delta_h -21.300 #kJ/mol 05POW/BRO +# Enthalpy of formation: -18.170 kJ/mol + -analytic 35.78400E-1 00.00000E+0 11.12576E+2 00.00000E+0 00.00000E+0 + ++2.000Cl- +1.000Hg+2 = HgCl2 + log_k +14.00 #05POW/BRO + delta_h -49.100 #kJ/mol 05POW/BRO +# Enthalpy of formation: -213.050 kJ/mol + -analytic 53.98049E-1 00.00000E+0 25.64672E+2 00.00000E+0 00.00000E+0 + ++3.000Cl- +1.000Hg+2 = HgCl3- + log_k +14.93 #05POW/BRO + delta_h -48.600 #kJ/mol 05POW/BRO +# Enthalpy of formation: -379.630 kJ/mol + -analytic 64.15645E-1 00.00000E+0 25.38555E+2 00.00000E+0 00.00000E+0 + ++4.000Cl- +1.000Hg+2 = HgCl4-2 + log_k +15.54 #05POW/BRO + delta_h -59.100 #kJ/mol 05POW/BRO +# Enthalpy of formation: -557.210 kJ/mol + -analytic 51.86124E-1 00.00000E+0 30.87008E+2 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000H2(PO4)- +1.000Hg+2 = HgHPO4 + log_k +2.86 #05POW/BRO + -analytic 28.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-2.000H+ +1.000H2(PO4)- +1.000Hg+2 = HgPO4- + log_k -2.63 #05POW/BRO + -analytic -26.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000HS- +1.000Hg+2 = HgS + log_k +26.50 #99BEN/GIL + -analytic 26.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +2.000HS- +1.000Hg+2 = HgS(HS)- + log_k +32.00 #99BEN/GIL + -analytic 32.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-2.000H+ +2.000HS- +1.000Hg+2 = HgS2-2 + log_k +23.50 #99BEN/GIL + -analytic 23.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000SO4-2 +1.000Hg+2 = HgSO4 + log_k +2.68 #05POW/BRO + -analytic 26.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000MoO4-2 = HMoO4- + log_k +4.11 #68SAS/SIL, 64AVE/ANA + delta_h +58.576 #kJ/mol 68ARN/SZI in 76BAE/MES +# Enthalpy of formation: -938.424 kJ/mol + -analytic 14.37207E+0 00.00000E+0 -30.59638E+2 00.00000E+0 00.00000E+0 + ++1.000Ho+3 +1.000CO3-2 = Ho(CO3)+ + log_k +8.00 #95SPA/BRU + delta_h -55.444 #kJ/mol +# Enthalpy of formation: -1437.717 kJ/mol + -analytic -17.13372E-1 00.00000E+0 28.96042E+2 00.00000E+0 00.00000E+0 + ++1.000Ho+3 +2.000CO3-2 = Ho(CO3)2- + log_k +13.30 #95SPA/BRU + -analytic 13.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ho+3 +3.000CO3-2 = Ho(CO3)3-3 + log_k +14.80 #05VER/VIT2 + -analytic 14.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ho+3 +1.000H2(PO4)- = Ho(H2PO4)+2 + log_k +2.30 #95SPA/BRU + -analytic 23.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000Ho+3 +1.000CO3-2 = Ho(HCO3)+2 + log_k +12.50 #95SPA/BRU + -analytic 12.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000Ho+3 +1.000H2(PO4)- = Ho(HPO4)+ + log_k -1.41 #95SPA/BRU + -analytic -14.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-2.000H+ +1.000Ho+3 +2.000H2(PO4)- = Ho(HPO4)2- + log_k -4.52 #95SPA/BRU + -analytic -45.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ho+3 +1.000NO3- = Ho(NO3)+2 + log_k +0.50 #95SPA/BRU + -analytic 50.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000Ho+3 +1.000H2O = Ho(OH)+2 + log_k -7.90 #95SPA/BRU + delta_h +53.296 #kJ/mol +# Enthalpy of formation: -939.576 kJ/mol + -analytic 14.37058E-1 00.00000E+0 -27.83844E+2 00.00000E+0 00.00000E+0 + +-2.000H+ +1.000Ho+3 +2.000H2O = Ho(OH)2+ + log_k -15.70 #07NEC/ALT2 + delta_h +105.862 #kJ/mol +# Enthalpy of formation: -1172.840 kJ/mol + -analytic 28.46226E-1 00.00000E+0 -55.29557E+2 00.00000E+0 00.00000E+0 + +-3.000H+ +1.000Ho+3 +3.000H2O = Ho(OH)3 + log_k -26.20 #07NEC/ALT2 + delta_h +164.617 #kJ/mol +# Enthalpy of formation: -1399.915 kJ/mol + -analytic 26.39660E-1 00.00000E+0 -85.98545E+2 00.00000E+0 00.00000E+0 + +-4.000H+ +1.000Ho+3 +4.000H2O = Ho(OH)4- + log_k -40.70 #07NEC/ALT2 + delta_h +236.939 #kJ/mol +# Enthalpy of formation: -1613.422 kJ/mol + -analytic 80.99309E-2 00.00000E+0 -12.37619E+3 00.00000E+0 00.00000E+0 + +-2.000H+ +1.000Ho+3 +1.000H2(PO4)- = Ho(PO4) + log_k -6.96 #95SPA/BRU + -analytic -69.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-4.000H+ +1.000Ho+3 +2.000H2(PO4)- = Ho(PO4)2-3 + log_k -17.82 #95SPA/BRU + -analytic -17.82000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ho+3 +1.000SO4-2 = Ho(SO4)+ + log_k +3.40 #95SPA/BRU + delta_h +15.384 #kJ/mol +# Enthalpy of formation: -1600.998 kJ/mol + -analytic 60.95161E-1 00.00000E+0 -80.35623E+1 00.00000E+0 00.00000E+0 + ++1.000Ho+3 +2.000SO4-2 = Ho(SO4)2- + log_k +4.90 #95SPA/BRU + delta_h +23.668 #kJ/mol +# Enthalpy of formation: -2502.054 kJ/mol + -analytic 90.46456E-1 00.00000E+0 -12.36266E+2 00.00000E+0 00.00000E+0 + ++1.000Ho+3 +1.000Cl- = HoCl+2 + log_k +0.74 #Original data from 01LUO/BYR and 04LUO/BYR + delta_h +7.959 #kJ/mol +# Enthalpy of formation: -866.163 kJ/mol + -analytic 21.34357E-1 00.00000E+0 -41.57275E+1 00.00000E+0 00.00000E+0 + ++1.000Ho+3 +2.000Cl- = HoCl2+ + log_k -0.29 #81TUR/WHI + delta_h +25.862 #kJ/mol +# Enthalpy of formation: -1015.340 kJ/mol + -analytic 42.40828E-1 00.00000E+0 -13.50866E+2 00.00000E+0 00.00000E+0 + ++1.000Ho+3 +1.000F- = HoF+2 + log_k +4.33 #07LUO/BYR + delta_h +10.020 #kJ/mol 04LUO/MIL +# Enthalpy of formation: -1032.372 kJ/mol + -analytic 60.85429E-1 00.00000E+0 -52.33811E+1 00.00000E+0 00.00000E+0 + ++1.000Ho+3 +2.000F- = HoF2+ + log_k +6.52 #Original data from 99SCH/BYR and 04LUO/BYR + delta_h +21.110 #kJ/mol 04LUO/MIL +# Enthalpy of formation: -1356.632 kJ/mol + -analytic 10.21831E+0 00.00000E+0 -11.02652E+2 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000Ho+3 +1.000H4(SiO4) = HoSiO(OH)3+2 + log_k -2.62 #Original data from 07THA/SIN and 96JEN/CHO1 + -analytic -26.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000Phthalat-2 = HPhthalat- + log_k +5.34 #10RIC/SAB1 + -analytic 53.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000H2(PO4)- = HPO4-2 + log_k -7.21 + delta_h +3.600 #kJ/mol +# Enthalpy of formation: -1299.000 kJ/mol 89COX/WAG + -analytic -65.79307E-1 00.00000E+0 -18.80411E+1 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000S2O4-2 = HS2O4- + log_k +2.50 #04CHI + delta_h +3.818 #kJ/mol +# Enthalpy of formation: -749.683 kJ/mol + -analytic 31.68885E-1 00.00000E+0 -19.94280E+1 00.00000E+0 00.00000E+0 + +-1.000H+ -2.000e- +1.000SO4-2 +1.000H2O = HSO5- + log_k -60.21 + delta_h +419.540 #kJ/mol +# Enthalpy of formation: -775.630 kJ/mol 88SHO/HEL + -analytic 13.29025E+0 00.00000E+0 -21.91410E+3 00.00000E+0 00.00000E+0 + +-2.000e- +3.000I- = I3- + log_k -18.17 + delta_h +118.877 #kJ/mol +# Enthalpy of formation: -51.463 kJ/mol 92JOH/OEL + -analytic 26.56356E-1 00.00000E+0 -62.09378E+2 00.00000E+0 00.00000E+0 + +-2.000e- +2.000Cl- +1.000I- = ICl2- + log_k -26.80 #96FAL/REA + -analytic -26.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-2.000H+ -2.000e- +1.000I- +1.000H2O = IO- + log_k -44.00 #96FAL/REA + -analytic -44.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-8.000H+ -8.000e- +1.000I- +4.000H2O = IO4- + log_k -164.98 + delta_h +1048.639 #kJ/mol +# Enthalpy of formation: -151.461 kJ/mol 92JOH/OEL + -analytic 18.73367E+0 00.00000E+0 -54.77423E+3 00.00000E+0 00.00000E+0 + ++1.000K+ +1.000Edta-4 = K(Edta)-3 + log_k +1.80 #05HUM/AND + -analytic 18.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000K+ +1.000H+ +1.000Nta-3 = K(HNta)- + log_k +10.30 #95AKR/BOU + -analytic 10.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000K+ -1.000H+ +1.000H2(PO4)- = K(HPO4)- + log_k -6.40 #97MAR/SMI + delta_h +31.589 #kJ/mol 97MAR/SMI +# Enthalpy of formation: -1523.151 kJ/mol + -analytic -86.58448E-2 00.00000E+0 -16.50008E+2 00.00000E+0 00.00000E+0 + ++1.000K+ +1.000IO3- = K(IO3) + log_k +0.02 #estimation NEA87 08/2/95 + -analytic 20.00000E-3 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000K+ +1.000Nta-3 = K(Nta)-2 + log_k +1.30 #95AKR/BOU + -analytic 13.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000K+ +1.000Pyrophos-4 = K(Pyrophos)-3 + log_k +2.10 #76MAR/SMI + delta_h +7.113 #kJ/mol 76MAR/SMI + -analytic 33.46144E-1 00.00000E+0 -37.15379E+1 00.00000E+0 00.00000E+0 + ++1.000K+ +1.000I- = KI + log_k -1.57 + delta_h +9.011 #kJ/mol +# Enthalpy of formation: -299.909 kJ/mol 92JOH/OEL + -analytic 86.59435E-4 00.00000E+0 -47.06773E+1 00.00000E+0 00.00000E+0 + ++1.000K+ -2.000H+ +1.000H2(PO4)- = KPO4-2 + log_k -18.26 #97MAR/SMI + -analytic -18.26000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mg+2 +1.000Cit-3 = Mg(Cit)- + log_k +4.81 #05HUM/AND + -analytic 48.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mg+2 +1.000CO3-2 = Mg(CO3) + log_k +2.98 #97SVE/SHO + delta_h +8.810 #kJ/mol +# Enthalpy of formation: -1133.420 kJ/mol + -analytic 45.23446E-1 00.00000E+0 -46.01783E+1 00.00000E+0 00.00000E+0 + ++1.000Mg+2 +1.000Edta-4 = Mg(Edta)-2 + log_k +10.90 #05HUM/AND + delta_h +19.800 #kJ/mol 05HUM/AND +# Enthalpy of formation: -2152.000 kJ/mol + -analytic 14.36881E+0 00.00000E+0 -10.34226E+2 00.00000E+0 00.00000E+0 + ++1.000Mg+2 +2.000H+ +1.000Cit-3 = Mg(H2Cit)+ + log_k +12.45 #05HUM/AND + -analytic 12.45000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mg+2 +1.000H2(PO4)- = Mg(H2PO4)+ + log_k +1.17 #81TUR/WHI + delta_h +13.514 #kJ/mol 96BOU1 +# Enthalpy of formation: -1756.086 kJ/mol + -analytic 35.37551E-1 00.00000E+0 -70.58854E+1 00.00000E+0 00.00000E+0 + ++1.000Mg+2 -1.000H+ +1.000H4(SiO4) = Mg(H3SiO4)+ + log_k -8.58 #97SVE/SHO + delta_h +27.114 #kJ/mol +# Enthalpy of formation: -1901.080 kJ/mol + -analytic -38.29831E-1 00.00000E+0 -14.16263E+2 00.00000E+0 00.00000E+0 + ++1.000Mg+2 +1.000H+ +1.000Cit-3 = Mg(HCit) + log_k +8.96 #05HUM/AND + -analytic 89.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mg+2 +1.000H+ +1.000CO3-2 = Mg(HCO3)+ + log_k +11.37 #95SHO/KOR + delta_h -12.888 #kJ/mol +# Enthalpy of formation: -1155.118 kJ/mol + -analytic 91.12119E-1 00.00000E+0 67.31871E+1 00.00000E+0 00.00000E+0 + ++1.000Mg+2 +1.000H+ +1.000Edta-4 = Mg(HEdta)- + log_k +15.40 #05HUM/AND + -analytic 15.40000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mg+2 +1.000HGlu- = Mg(HGlu)+ + log_k +0.81 #19KUT/DUD + -analytic 81.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mg+2 +1.000HIsa- = Mg(HIsa)+ + log_k +0.81 #Analogy with Mg(HGlu)+ + -analytic 81.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mg+2 +1.000H+ +1.000Malonate-2 = Mg(HMalonate)+ + log_k +7.05 #13GRI/CAM + -analytic 70.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mg+2 -1.000H+ +1.000H2(PO4)- = Mg(HPO4) + log_k -4.30 #76SMI/MAR + delta_h +16.152 #kJ/mol 76SMI/MAR +# Enthalpy of formation: -1753.448 kJ/mol + -analytic -14.70291E-1 00.00000E+0 -84.36777E+1 00.00000E+0 00.00000E+0 + ++1.000Mg+2 +1.000H+ +1.000Succinat-2 = Mg(HSuccinat)+ + log_k +6.72 #13GRI/CAM + -analytic 67.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mg+2 +1.000IO3- = Mg(IO3)+ + log_k +0.70 #estimation NEA87 08/2/95 ; + -analytic 70.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mg+2 +1.000Malonate-2 = Mg(Malonate) + log_k +2.86 #76KLA/OST + -analytic 28.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mg+2 +1.000NH3 = Mg(NH3)+2 + log_k +0.10 + delta_h +0.022 #kJ/mol +# Enthalpy of formation: -548.148 kJ/mol 03-91 MINTEQL-PSI + -analytic 10.38542E-2 00.00000E+0 -11.49140E-1 00.00000E+0 00.00000E+0 + ++1.000Mg+2 +2.000NH3 = Mg(NH3)2+2 + log_k +0.00 + delta_h +0.044 #kJ/mol +# Enthalpy of formation: -629.296 kJ/mol 03-91 MINTEQL-PSI + -analytic 77.08469E-4 00.00000E+0 -22.98280E-1 00.00000E+0 00.00000E+0 + ++1.000Mg+2 +3.000NH3 = Mg(NH3)3+2 + log_k -0.30 + delta_h +0.066 #kJ/mol +# Enthalpy of formation: -710.444 kJ/mol 03-91 MINTEQL-PSI + -analytic -28.84373E-2 00.00000E+0 -34.47420E-1 00.00000E+0 00.00000E+0 + ++1.000Mg+2 +4.000NH3 = Mg(NH3)4+2 + log_k -1.00 + delta_h +0.088 #kJ/mol +# Enthalpy of formation: -791.592 kJ/mol 03-91 MINTEQL-PSI + -analytic -98.45831E-2 00.00000E+0 -45.96560E-1 00.00000E+0 00.00000E+0 + ++1.000Mg+2 +1.000Nta-3 = Mg(Nta)- + log_k +6.79 #95AKR/BOU + -analytic 67.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mg+2 -1.000H+ +1.000HGlu- +1.000H2O = Mg(OH)(HGlu) + log_k -9.10 #19KUT/DUD + -analytic -91.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mg+2 -1.000H+ +1.000HIsa- +1.000H2O = Mg(OH)(HIsa) + log_k -9.10 #Analogy with Mg(OH)(HGlu) + -analytic -91.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mg+2 -1.000H+ +1.000H2O = Mg(OH)+ + log_k -11.68 #97SHO/SAS2; Uncertainty to include available data. + delta_h +62.834 #kJ/mol +# Enthalpy of formation: -689.995 kJ/mol + -analytic -67.19557E-2 00.00000E+0 -32.82048E+2 00.00000E+0 00.00000E+0 + ++1.000Mg+2 -2.000H+ +1.000HGlu- +2.000H2O = Mg(OH)2(HGlu)- + log_k -20.44 #19KUT/DUD + -analytic -20.44000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mg+2 -2.000H+ +1.000HIsa- +2.000H2O = Mg(OH)2(HIsa)- + log_k -20.44 #Analogy with Mg(OH)2(HGlu)- + -analytic -20.44000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mg+2 +1.000Ox-2 = Mg(Ox) + log_k +3.56 #05HUM/AND + -analytic 35.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mg+2 +2.000Ox-2 = Mg(Ox)2-2 + log_k +5.17 #05HUM/AND + -analytic 51.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mg+2 -2.000H+ +1.000H2(PO4)- = Mg(PO4)- + log_k -14.71 #81TUR/WHI + delta_h +31.170 #kJ/mol 96BOU1 +# Enthalpy of formation: -1738.430 kJ/mol + -analytic -92.49250E-1 00.00000E+0 -16.28122E+2 00.00000E+0 00.00000E+0 + ++1.000Mg+2 +1.000Pyrophos-4 = Mg(Pyrophos)-2 + log_k +7.20 #76SMI/MAR + delta_h +12.540 #kJ/mol + -analytic 93.96914E-1 00.00000E+0 -65.50098E+1 00.00000E+0 00.00000E+0 + ++1.000Mg+2 +1.000S2O3-2 = Mg(S2O3) + log_k +1.82 #76SMI/MAR + -analytic 18.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mg+2 +1.000SeO4-2 = Mg(SeO4) + log_k +2.20 #05OLI/NOL + delta_h -6.614 #kJ/mol +# Enthalpy of formation: -1077.114 kJ/mol + -analytic 10.41277E-1 00.00000E+0 34.54733E+1 00.00000E+0 00.00000E+0 + ++1.000Mg+2 +1.000SO4-2 = Mg(SO4) + log_k +2.23 #76SMI/MAR + delta_h +5.858 #kJ/mol 76SMI/MAR +# Enthalpy of formation: -1370.482 kJ/mol + -analytic 32.56278E-1 00.00000E+0 -30.59847E+1 00.00000E+0 00.00000E+0 + ++1.000Mg+2 +1.000Succinat-2 = Mg(Succinat) + log_k +2.27 #13GRI/CAM + -analytic 22.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000Mg+2 +1.000UO2+2 +3.000CO3-2 = Mg2UO2(CO3)3 + log_k +27.10 #20GRE/GAO + -analytic 27.10000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++4.000Mg+2 -4.000H+ +4.000H2O = Mg4(OH)4+4 + log_k -39.75 #76BAE/MES + delta_h +229.186 #kJ/mol +# Enthalpy of formation: -2782.132 kJ/mol + -analytic 40.16637E-2 00.00000E+0 -11.97122E+3 00.00000E+0 00.00000E+0 + ++1.000Mg+2 +1.000B(OH)4- = MgB(OH)4+ + log_k +1.60 #97CRO + -analytic 16.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mg+2 +1.000Br- = MgBr+ + log_k -0.14 #88CHA/NEW + -analytic -14.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mg+2 +1.000Cl- = MgCl+ + log_k +0.35 #96BOU1 + delta_h -1.728 #kJ/mol +# Enthalpy of formation: -635.808 kJ/mol + -analytic 47.26740E-3 00.00000E+0 90.25973E+0 00.00000E+0 00.00000E+0 + ++1.000Mg+2 +1.000F- = MgF+ + log_k +1.80 #96BOU + delta_h +13.389 #kJ/mol 96BOU +# Enthalpy of formation: -788.961 kJ/mol + -analytic 41.45652E-1 00.00000E+0 -69.93562E+1 00.00000E+0 00.00000E+0 + ++1.000Mg+2 +1.000I- = MgI+ + log_k +0.18 #92JOH/OEL + -analytic 18.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mg+2 +2.000I- = MgI2 + log_k +0.03 #92JOH/OEL + -analytic 30.00000E-3 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mg+2 +1.000UO2+2 +3.000CO3-2 = MgUO2(CO3)3-2 + log_k +26.20 #20GRE/GAO + delta_h -50.900 #kJ/mol 21SHA/REI +# Enthalpy of formation: -3562.590 kJ/mol + -analytic 17.28270E+0 00.00000E+0 26.58692E+2 00.00000E+0 00.00000E+0 + ++1.000Mn+2 +1.000CO3-2 = Mn(CO3) + log_k +6.50 #96FAL/REA + -analytic 65.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mn+2 +1.000H+ +1.000CO3-2 = Mn(HCO3)+ + log_k +11.61 #95CHI + -analytic 11.61000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mn+2 -1.000H+ +1.000H2(PO4)- = Mn(HPO4) + log_k -3.26 #96FAL/REA + -analytic -32.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mn+2 -2.000H+ +2.000H2(PO4)- = Mn(HPO4)2-2 + log_k -9.12 #96FAL/REA + -analytic -91.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mn+2 +1.000IO3- = Mn(IO3)+ + log_k +0.84 #estimation NEA87 08/2/95 + -analytic 84.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mn+2 +2.000IO3- = Mn(IO3)2 + log_k +0.13 #estimation NEA87 08/2/95 + -analytic 13.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mn+2 +1.000NH3 = Mn(NH3)+2 + log_k +0.70 #88CHA/NEW + -analytic 70.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mn+2 +2.000NH3 = Mn(NH3)2+2 + log_k +1.20 #88CHA/NEW + -analytic 12.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mn+2 +1.000NO3- = Mn(NO3)+ + log_k +0.16 #96FAL/REA + -analytic 16.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mn+2 +2.000NO3- = Mn(NO3)2 + log_k +0.50 #96FAL/REA + -analytic 50.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mn+2 -1.000H+ +1.000H2O = Mn(OH)+ + log_k -10.59 #95CHI + -analytic -10.59000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mn+2 -2.000H+ +2.000H2O = Mn(OH)2 + log_k -22.20 #95CHI + -analytic -22.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mn+2 -3.000H+ +3.000H2O = Mn(OH)3- + log_k -34.80 #95CHI + -analytic -34.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mn+2 -4.000H+ +4.000H2O = Mn(OH)4-2 + log_k -48.30 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/91PEA/BER 11891 EN ; Nagra TR 91-18 (mai 1992, Hatches 3.0) (provient de la base 0391 MINEQL- PSY) + -analytic -48.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mn+2 +1.000Pyrophos-4 = Mn(Pyrophos)-2 + log_k +6.00 #88CHA/NEW + -analytic 60.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mn+2 +1.000S2O3-2 = Mn(S2O3) + log_k +1.90 #88CHA/NEW + -analytic 19.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mn+2 +1.000SeO4-2 = Mn(SeO4) + log_k +2.43 #05OLI/NOL + delta_h -1.560 #kJ/mol +# Enthalpy of formation: -825.861 kJ/mol + -analytic 21.56700E-1 00.00000E+0 81.48448E+0 00.00000E+0 00.00000E+0 + ++1.000Mn+2 +1.000SO4-2 = Mn(SO4) + log_k +2.25 #95CHI + delta_h +14.100 #kJ/mol 95CHI +# Enthalpy of formation: -1116.040 kJ/mol + -analytic 47.20214E-1 00.00000E+0 -73.64943E+1 00.00000E+0 00.00000E+0 + ++1.000Mn+2 -1.000e- = Mn+3 + log_k -25.51 #96FAL/REA + -analytic -25.51000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000Mn+2 -1.000H+ +1.000H2O = Mn2(OH)+3 + log_k -10.10 #96FAL/REA + -analytic -10.10000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000Mn+2 -3.000H+ +3.000H2O = Mn2(OH)3+ + log_k -24.90 #96FAL/REA + -analytic -24.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mn+2 +1.000Br- = MnBr+ + log_k +0.13 #88CHA/NEW + -analytic 13.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mn+2 +1.000Cl- = MnCl+ + log_k +0.27 + delta_h +18.516 #kJ/mol +# Enthalpy of formation: -369.364 kJ/mol 97SVE/SHO + -analytic 35.13864E-1 00.00000E+0 -96.71580E+1 00.00000E+0 00.00000E+0 + ++1.000Mn+2 +2.000Cl- = MnCl2 + log_k +0.25 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + -analytic 25.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mn+2 +3.000Cl- = MnCl3- + log_k -0.31 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + -analytic -31.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mn+2 +1.000F- = MnF+ + log_k +0.85 #96FAL/REA + -analytic 85.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mn+2 +2.000F- = MnF2 + log_k +9.04 #88CHA/NEW + -analytic 90.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mn+2 +3.000F- = MnF3- + log_k +11.64 #88CHA/NEW + -analytic 11.64000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mn+2 +4.000F- = MnF4-2 + log_k +13.40 #88CHA/NEW + -analytic 13.40000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mn+2 +5.000F- = MnF5-3 + log_k +14.70 #88CHA/NEW + -analytic 14.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mn+2 +6.000F- = MnF6-4 + log_k +15.50 #88CHA/NEW + -analytic 15.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mn+2 +1.000I- = MnI+ + log_k +0.23 #92JOH/OEL + -analytic 23.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Mn+2 -8.000H+ -5.000e- +4.000H2O = MnO4- + log_k -127.81 + delta_h +822.710 #kJ/mol +# Enthalpy of formation: -541.410 kJ/mol 92JOH/OEL + -analytic 16.32260E+0 00.00000E+0 -42.97314E+3 00.00000E+0 00.00000E+0 + ++1.000Mn+2 -8.000H+ -4.000e- +4.000H2O = MnO4-2 + log_k -118.43 + delta_h +711.416 #kJ/mol +# Enthalpy of formation: -652.704 kJ/mol 92JOH/OEL + -analytic 62.04733E-1 00.00000E+0 -37.15985E+3 00.00000E+0 00.00000E+0 + ++1.000Mn+2 -8.000H+ -3.000e- +4.000H2O = MnO4-3 + log_k -113.00 #96FAL/REA + -analytic -11.30000E+1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++8.000H+ +3.000e- +1.000MoO4-2 -4.000H2O = Mo+3 + log_k +21.76 #68SAS/SIL + -analytic 21.76000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++34.000H+ +19.000MoO4-2 -17.000H2O = Mo19O59-4 + log_k +196.30 #68SAS/SIL + -analytic 19.63000E+1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++5.000H+ +2.000MoO4-2 -2.000H2O = Mo2O5(OH)+ + log_k +19.00 #68SAS/SIL + -analytic 19.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++11.000H+ +7.000MoO4-2 -4.000H2O = Mo7O21(OH)3-3 + log_k +66.48 #68SAS/SIL, 64AVE/ANA + delta_h -222.589 #kJ/mol 68ARN/SZI in 76BAE/MES +# Enthalpy of formation: -6058.269 kJ/mol + -analytic 27.48408E+0 00.00000E+0 11.62663E+3 00.00000E+0 00.00000E+0 + ++10.000H+ +7.000MoO4-2 -4.000H2O = Mo7O22(OH)2-4 + log_k +62.71 #68SAS/SIL, 64AVE/ANA + delta_h -220.079 #kJ/mol 68ARN/SZI in 76BAE/MES +# Enthalpy of formation: -6055.759 kJ/mol + -analytic 24.15381E+0 00.00000E+0 11.49553E+3 00.00000E+0 00.00000E+0 + ++9.000H+ +7.000MoO4-2 -4.000H2O = Mo7O23(OH)-5 + log_k +57.21 #68SAS/SIL, 64AVE/ANA + delta_h -223.426 #kJ/mol 68ARN/SZI in 76BAE/MES +# Enthalpy of formation: -6059.106 kJ/mol + -analytic 18.06745E+0 00.00000E+0 11.67035E+3 00.00000E+0 00.00000E+0 + ++8.000H+ +7.000MoO4-2 -4.000H2O = Mo7O24-6 + log_k +50.35 #68SAS/SIL, 64AVE/ANA + delta_h -234.304 #kJ/mol 68ARN/SZI in 76BAE/MES +# Enthalpy of formation: -6069.984 kJ/mol + -analytic 93.01701E-1 00.00000E+0 12.23855E+3 00.00000E+0 00.00000E+0 + ++1.000Na+ +1.000CO3-2 = Na(CO3)- + log_k +1.27 #90NOR/PLU + delta_h +37.279 #kJ/mol 90NOR/PLU +# Enthalpy of formation: -878.291 kJ/mol + -analytic 78.01000E-1 00.00000E+0 -19.47218E+2 00.00000E+0 00.00000E+0 + ++1.000Na+ +1.000Edta-4 = Na(Edta)-3 + log_k +2.80 #05HUM/AND + delta_h -4.000 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1949.140 kJ/mol + -analytic 20.99230E-1 00.00000E+0 20.89346E+1 00.00000E+0 00.00000E+0 + ++1.000Na+ +1.000H+ +1.000CO3-2 = Na(HCO3) + log_k +10.08 #90NOR/PLU + delta_h -26.127 #kJ/mol +# Enthalpy of formation: -941.697 kJ/mol + -analytic 55.02746E-1 00.00000E+0 13.64708E+2 00.00000E+0 00.00000E+0 + ++1.000Na+ +1.000H+ +1.000Nta-3 = Na(HNta)- + log_k +10.32 #95AKR/BOU + -analytic 10.32000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Na+ -1.000H+ +1.000H2(PO4)- = Na(HPO4)- + log_k -6.34 #97MAR/SMI + delta_h +34.936 #kJ/mol 97MAR/SMI +# Enthalpy of formation: -1508.004 kJ/mol + -analytic -21.94755E-2 00.00000E+0 -18.24834E+2 00.00000E+0 00.00000E+0 + ++1.000Na+ +1.000IO3- = Na(IO3) + log_k +0.06 #estimation NEA87 08/2/95 + -analytic 60.00000E-3 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Na+ +1.000Nta-3 = Na(Nta)-2 + log_k +1.88 #95AKR/BOU + -analytic 18.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Na+ +1.000S2O3-2 = Na(S2O3)- + log_k +0.61 + delta_h +4.656 #kJ/mol +# Enthalpy of formation: -887.970 kJ/mol 82WAG/EVA + -analytic 14.25696E-1 00.00000E+0 -24.31998E+1 00.00000E+0 00.00000E+0 + ++2.000Na+ +1.000Pyrophos-4 = Na2(Pyrophos)-2 + log_k +2.29 #76SMI/MAR + delta_h +5.858 #kJ/mol 76SMI/MAR + -analytic 33.16278E-1 00.00000E+0 -30.59847E+1 00.00000E+0 00.00000E+0 + ++1.000Na+ +1.000Al+3 -4.000H+ +4.000H2O = NaAl(OH)4 + log_k -23.63 + delta_h +190.348 #kJ/mol +# Enthalpy of formation: -1731.712 kJ/mol 95POK/HEL + -analytic 97.17538E-1 00.00000E+0 -99.42568E+2 00.00000E+0 00.00000E+0 + ++1.000Na+ +1.000B(OH)4- = NaB(OH)4 + log_k -0.10 + delta_h +1.226 #kJ/mol +# Enthalpy of formation: -1584.230 kJ/mol + -analytic 11.47860E-2 00.00000E+0 -64.03844E+0 00.00000E+0 00.00000E+0 + ++1.000Na+ +1.000F- = NaF + log_k -0.45 #96BOU + delta_h -12.552 #kJ/mol 96BOU +# Enthalpy of formation: -588.242 kJ/mol + -analytic -26.49016E-1 00.00000E+0 65.56366E+1 00.00000E+0 00.00000E+0 + ++1.000Na+ +1.000H2(PO4)- = NaH2PO4 + log_k +0.41 #97MAR/SMI + -analytic 41.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Na+ +1.000I- = NaI + log_k -1.52 + delta_h +7.252 #kJ/mol +# Enthalpy of formation: -289.868 kJ/mol 92JOH/OEL + -analytic -24.95041E-2 00.00000E+0 -37.87983E+1 00.00000E+0 00.00000E+0 + ++1.000Na+ -2.000H+ +1.000H2(PO4)- = NaPO4-2 + log_k -18.07 #97MAR/SMI + -analytic -18.07000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++3.000H+ +1.000Nb(OH)6- -3.000H2O = Nb(OH)3+2 + log_k +7.50 #97PEI/NGU + delta_h -10.230 #kJ/mol 97PEI/NGU +# Enthalpy of formation: -1078.398 kJ/mol + -analytic 57.07781E-1 00.00000E+0 53.43501E+1 00.00000E+0 00.00000E+0 + ++2.000H+ +1.000Nb(OH)6- -2.000H2O = Nb(OH)4+ + log_k +6.64 #97PEI/NGU + delta_h -35.350 #kJ/mol 97PEI/NGU +# Enthalpy of formation: -1389.348 kJ/mol + -analytic 44.69458E-2 00.00000E+0 18.46459E+2 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000Nb(OH)6- -1.000H2O = Nb(OH)5 + log_k +5.08 #97PEI/NGU + delta_h -13.390 #kJ/mol 97PEI/NGU +# Enthalpy of formation: -1653.218 kJ/mol + -analytic 27.34173E-1 00.00000E+0 69.94084E+1 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000Nb(OH)6- +1.000H2O = Nb(OH)7-2 + log_k -8.88 #97PEI/NGU + delta_h +10.170 #kJ/mol 97PEI/NGU +# Enthalpy of formation: -2201.318 kJ/mol + -analytic -70.98292E-1 00.00000E+0 -53.12161E+1 00.00000E+0 00.00000E+0 + ++5.000H+ +1.000Nb(OH)6- +1.000Cit-3 -4.000H2O = NbO2(H3Cit)+ + log_k +25.64 #95AKR/BOU + -analytic 25.64000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++3.000H+ +1.000Nb(OH)6- +1.000Ox-2 -4.000H2O = NbO2(HOx) + log_k +13.70 #95AKR/BOU + -analytic 13.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++4.000H+ +1.000Nb(OH)6- +2.000Ox-2 -4.000H2O = NbO2(HOx)2- + log_k +20.96 #95AKR/BOU + -analytic 20.96000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000H+ +1.000Nb(OH)6- +1.000Ox-2 -4.000H2O = NbO2(Ox)- + log_k +10.94 #95AKR/BOU + -analytic 10.94000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000NH3 = NH4+ + log_k +9.24 + delta_h -52.090 #kJ/mol +# Enthalpy of formation: -133.260 kJ/mol 92GRE/FUG + -analytic 11.42237E-2 00.00000E+0 27.20850E+2 00.00000E+0 00.00000E+0 + ++1.000Ni+2 +1.000Acetate- = Ni(Acetate)+ + log_k +1.34 #11RIC/GRI + delta_h -8.761 #kJ/mol +# Enthalpy of formation: -549.783 kJ/mol + -analytic -19.48613E-2 00.00000E+0 45.76189E+1 00.00000E+0 00.00000E+0 + ++1.000Ni+2 +1.000Cit-3 = Ni(Cit)- + log_k +6.76 #05HUM/AND + -analytic 67.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ni+2 +2.000Cit-3 = Ni(Cit)2-4 + log_k +8.50 #05HUM/AND + -analytic 85.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ni+2 +1.000CO3-2 = Ni(CO3) + log_k +4.20 #03BAE/BRA in 05GAM/BUG + delta_h +3.546 #kJ/mol +# Enthalpy of formation: -726.696 kJ/mol + -analytic 48.21233E-1 00.00000E+0 -18.52205E+1 00.00000E+0 00.00000E+0 + ++1.000Ni+2 +2.000CO3-2 = Ni(CO3)2-2 + log_k +6.20 #03BAE/BRA; Uncertainty 03HUM/CUR + -analytic 62.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ni+2 +1.000Edta-4 = Ni(Edta)-2 + log_k +20.54 #05HUM/AND + delta_h -26.100 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1785.912 kJ/mol + -analytic 15.96748E+0 00.00000E+0 13.63298E+2 00.00000E+0 00.00000E+0 + ++1.000Ni+2 +2.000H+ +1.000Cit-3 = Ni(H2Cit)+ + log_k +13.19 #05HUM/AND + -analytic 13.19000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ni+2 +1.000H+ +1.000Cit-3 = Ni(HCit) + log_k +10.52 #05HUM/BER + -analytic 10.52000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ni+2 +1.000H+ +1.000CO3-2 = Ni(HCO3)+ + log_k +11.73 #03BAE/BRA; Uncertainty 03HUM/CUR + -analytic 11.73000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ni+2 +1.000H+ +1.000Edta-4 = Ni(HEdta)- + log_k +24.20 #05HUM/AND + -analytic 24.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ni+2 -1.000H+ +1.000H2(PO4)- = Ni(HPO4) + log_k -4.16 #05GAM/BUG + -analytic -41.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ni+2 +2.000HS- = Ni(HS)2 + log_k +11.10 #02HUM/BER + -analytic 11.10000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ni+2 +1.000Malonate-2 = Ni(Malonate) + log_k +4.39 #13GRI/CAM + -analytic 43.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ni+2 +2.000Malonate-2 = Ni(Malonate)2-2 + log_k +8.15 #98KHA/RAD + -analytic 81.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ni+2 +1.000NH3 = Ni(NH3)+2 + log_k +2.61 #70LET + -analytic 26.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ni+2 +2.000NH3 = Ni(NH3)2+2 + log_k +4.76 #70LET + -analytic 47.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ni+2 +3.000NH3 = Ni(NH3)3+2 + log_k +6.79 #70LET + -analytic 67.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ni+2 +4.000NH3 = Ni(NH3)4+2 + log_k +8.34 #70LET + -analytic 83.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ni+2 +1.000NO3- = Ni(NO3)+ + log_k +0.50 #05GAM/BUG + -analytic 50.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ni+2 +2.000NO3- = Ni(NO3)2 + log_k -0.60 #76SMI/MAR in 89BAE/McK; Uncertainty is by analogy with Ni(NO3)+ and is preliminary. + -analytic -60.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ni+2 +1.000Nta-3 = Ni(Nta)- + log_k +12.75 #95AKR/BOU + -analytic 12.75000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ni+2 +2.000Nta-3 = Ni(Nta)2-4 + log_k +16.95 #95AKR/BOU + -analytic 16.95000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ni+2 -1.000H+ +1.000Edta-4 +1.000H2O = Ni(OH)(Edta)-3 + log_k +6.50 #04FEL/QAF + -analytic 65.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ni+2 -1.000H+ +1.000HIsa- +1.000H2O = Ni(OH)(HIsa) + log_k -6.50 #18GON/GAO + -analytic -65.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ni+2 -1.000H+ +1.000Nta-3 +1.000H2O = Ni(OH)(Nta)-2 + log_k +1.47 #95AKR/BOU + -analytic 14.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ni+2 -1.000H+ +1.000H2O = Ni(OH)+ + log_k -9.54 #05GAM/BUG + delta_h +53.800 #kJ/mol 05GAM/BUG +# Enthalpy of formation: -287.042 kJ/mol + -analytic -11.46446E-2 00.00000E+0 -28.10170E+2 00.00000E+0 00.00000E+0 + ++1.000Ni+2 -2.000H+ +2.000H2O = Ni(OH)2 + log_k -18.00 #49GAY/GAR reevaluated in 05GAM/BUG + -analytic -18.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ni+2 -2.000H+ +1.000HIsa- +2.000H2O = Ni(OH)2(HIsa)- + log_k -17.60 #18GON/GAO + -analytic -17.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ni+2 -3.000H+ +1.000H2(PO4)- +2.000H2O = Ni(OH)2(HPO4)-2 + log_k -23.24 #95LEM + -analytic -23.24000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ni+2 -3.000H+ +1.000HIsa- +3.000H2O = Ni(OH)3(HIsa)-2 + log_k -31.00 #18GON/GAO + -analytic -31.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ni+2 +1.000Ox-2 = Ni(Ox) + log_k +5.19 #05HUM/AND + delta_h +0.000 #kJ/mol 05HUM/AND +# Enthalpy of formation: -885.672 kJ/mol + -analytic 51.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ni+2 +2.000Ox-2 = Ni(Ox)2-2 + log_k +7.64 #05HUM/AND + delta_h -7.800 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1724.132 kJ/mol + -analytic 62.73499E-1 00.00000E+0 40.74224E+1 00.00000E+0 00.00000E+0 + ++1.000Ni+2 +1.000Phthalat-2 = Ni(Phthalat) + log_k +3.00 #11GRI/COL2 + -analytic 30.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ni+2 +1.000Pyrophos-4 = Ni(Pyrophos)-2 + log_k +8.73 #05GAM/BUG + -analytic 87.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ni+2 +1.000S2O3-2 = Ni(S2O3) + log_k +2.06 #51DEU/HEI in 64SIL/MAR + -analytic 20.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ni+2 +1.000SeO4-2 = Ni(SeO4) + log_k +2.67 #05OLI/NOL + delta_h -0.680 #kJ/mol +# Enthalpy of formation: -659.192 kJ/mol + -analytic 25.50869E-1 00.00000E+0 35.51887E+0 00.00000E+0 00.00000E+0 + ++1.000Ni+2 +1.000SO4-2 = Ni(SO4) + log_k +2.35 #05GAM/BUG + delta_h +5.660 #kJ/mol 05GAM/BUG +# Enthalpy of formation: -958.692 kJ/mol + -analytic 33.41589E-1 00.00000E+0 -29.56424E+1 00.00000E+0 00.00000E+0 + ++1.000Ni+2 +2.000SO4-2 = Ni(SO4)2-2 + log_k +3.01 #89BAE/McK + -analytic 30.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000Ni+2 -1.000H+ +1.000H2O = Ni2(OH)+3 + log_k -10.60 #05GAM/BUG + delta_h +45.900 #kJ/mol 05GAM/BUG +# Enthalpy of formation: -349.954 kJ/mol + -analytic -25.58665E-1 00.00000E+0 -23.97524E+2 00.00000E+0 00.00000E+0 + ++4.000Ni+2 -4.000H+ +4.000H2O = Ni4(OH)4+4 + log_k -27.52 #05GAM/BUG + delta_h +190.000 #kJ/mol 05GAM/BUG +# Enthalpy of formation: -1173.368 kJ/mol + -analytic 57.66571E-1 00.00000E+0 -99.24391E+2 00.00000E+0 00.00000E+0 + ++1.000Ni+2 +1.000Cl- = NiCl+ + log_k +0.08 #05GAM/BUG + -analytic 80.00000E-3 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ni+2 +1.000F- = NiF+ + log_k +1.43 #05GAM/BUG + delta_h +9.500 #kJ/mol 05GAM/BUG +# Enthalpy of formation: -380.862 kJ/mol + -analytic 30.94329E-1 00.00000E+0 -49.62196E+1 00.00000E+0 00.00000E+0 + ++1.000Ni+2 +1.000H+ +1.000AsO4-3 = NiHAsO4 + log_k +14.50 + -analytic 14.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ni+2 +1.000H+ +1.000Pyrophos-4 = NiHPyrophos- + log_k +14.54 #05GAM/BUG + -analytic 14.54000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Ni+2 +1.000HS- = NiHS+ + log_k +5.50 #02HUM/BER + -analytic 55.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Np+4 +1.000Acetate- = Np(Acetate)+3 + log_k +5.83 #12GRI/GAR2 + -analytic 58.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Np+4 +2.000Acetate- = Np(Acetate)2+2 + log_k +10.00 #11RIC/GRI + -analytic 10.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Np+3 +1.000CO3-2 = Np(CO3)+ + log_k +7.67 #Estimated by correlation with An(III) in function of ionic radii + delta_h +19.064 #kJ/mol +# Enthalpy of formation: -1183.350 kJ/mol + -analytic 11.00987E+0 00.00000E+0 -99.57821E+1 00.00000E+0 00.00000E+0 + ++1.000Np+3 +2.000CO3-2 = Np(CO3)2- + log_k +12.60 #Estimated by correlation with An(III) in function of ionic radii + -analytic 12.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Np+3 +3.000CO3-2 = Np(CO3)3-3 + log_k +15.66 #01LEM/FUG + -analytic 15.66000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Np+4 +4.000CO3-2 = Np(CO3)4-4 + log_k +36.68 #01LEM/FUG + -analytic 36.68000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Np+4 +5.000CO3-2 = Np(CO3)5-6 + log_k +35.61 #01LEM/FUG + delta_h -1.595 #kJ/mol +# Enthalpy of formation: -3933.768 kJ/mol + -analytic 35.33057E+0 00.00000E+0 83.31265E+0 00.00000E+0 00.00000E+0 + ++1.000Np+4 +1.000Edta-4 = Np(Edta) + log_k +31.20 #05HUM/AND + -analytic 31.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Np+3 +1.000Edta-4 = Np(Edta)- + log_k +19.90 #Recommended in 05HUM/AND + -analytic 19.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Np+3 +1.000H2(PO4)- = Np(H2PO4)+2 + log_k +2.39 #Estimated by correlation with An(III) in function of ionic radii. + -analytic 23.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Np+3 +1.000H+ +1.000Edta-4 = Np(HEdta) + log_k +22.02 #Analogy with Pu(HEdta) + -analytic 22.02000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Np+3 -1.000H+ +1.000H2(PO4)- = Np(HPO4)+ + log_k -1.88 #Estimated by correlation with An(III) in function of ionic radii + -analytic -18.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Np+3 -2.000H+ +2.000H2(PO4)- = Np(HPO4)2- + log_k -5.61 #Estimated by correlation with An(III) in function of ionic radii + -analytic -56.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Np+4 +1.000NO3- = Np(NO3)+3 + log_k +1.90 #01LEM/FUG + -analytic 19.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Np+3 +1.000Nta-3 = Np(Nta) + log_k +13.00 #95AKR/BOU + -analytic 13.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Np+4 +1.000Nta-3 = Np(Nta)+ + log_k +20.70 #95AKR/BOU + -analytic 20.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Np+3 -1.000H+ +1.000H2O = Np(OH)+2 + log_k -6.80 #01LEM/FUG + delta_h +36.997 #kJ/mol +# Enthalpy of formation: -776.017 kJ/mol + -analytic -31.84038E-2 00.00000E+0 -19.32488E+2 00.00000E+0 00.00000E+0 + ++1.000Np+4 -1.000H+ +1.000H2O = Np(OH)+3 + log_k +0.55 #03GUI/FAN + delta_h +26.743 #kJ/mol +# Enthalpy of formation: -815.109 kJ/mol + -analytic 52.35172E-1 00.00000E+0 -13.96884E+2 00.00000E+0 00.00000E+0 + ++1.000Np+4 -2.000H+ +2.000CO3-2 +2.000H2O = Np(OH)2(CO3)2-2 + log_k +16.92 #99RAI/HES2 + -analytic 16.92000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Np+3 -2.000H+ +2.000H2O = Np(OH)2+ + log_k -17.00 #80ALL/KIP + delta_h +103.262 #kJ/mol +# Enthalpy of formation: -995.582 kJ/mol + -analytic 10.90726E-1 00.00000E+0 -53.93750E+2 00.00000E+0 00.00000E+0 + ++1.000Np+4 -2.000H+ +2.000H2O = Np(OH)2+2 + log_k +0.35 #03GUI/FAN + delta_h +44.742 #kJ/mol +# Enthalpy of formation: -1082.939 kJ/mol + -analytic 81.88462E-1 00.00000E+0 -23.37037E+2 00.00000E+0 00.00000E+0 + ++1.000Np+4 -2.000H+ +1.000Edta-4 +2.000H2O = Np(OH)2Edta-2 + log_k +18.24 #23ROD/COL + -analytic 18.24000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Np+3 -3.000H+ +3.000H2O = Np(OH)3 + log_k -27.00 #80ALL/KIP + delta_h +159.163 #kJ/mol +# Enthalpy of formation: -1225.510 kJ/mol + -analytic 88.41606E-2 00.00000E+0 -83.13662E+2 00.00000E+0 00.00000E+0 + ++1.000Np+4 -3.000H+ +3.000H2O = Np(OH)3+ + log_k -2.80 #01NEC/KIM, 99NEC + delta_h +70.765 #kJ/mol +# Enthalpy of formation: -1342.745 kJ/mol + -analytic 95.97496E-1 00.00000E+0 -36.96313E+2 00.00000E+0 00.00000E+0 + ++1.000Np+4 -3.000H+ +1.000Edta-4 +3.000H2O = Np(OH)3Edta-3 + log_k +8.62 #23ROD/COL + -analytic 86.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Np+4 -4.000H+ +4.000H2O = Np(OH)4 + log_k -8.30 #20GRE/GAO + delta_h +100.980 #kJ/mol +# Enthalpy of formation: -1598.360 kJ/mol + -analytic 93.90937E-1 00.00000E+0 -52.74553E+2 00.00000E+0 00.00000E+0 + ++1.000Np+4 -4.000H+ +1.000HGlu- +4.000H2O = Np(OH)4(HGlu)- + log_k -5.89 #Analogy with An(IV)-ISA + -analytic -58.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Np+4 -4.000H+ +2.000HGlu- +4.000H2O = Np(OH)4(HGlu)2-2 + log_k -3.69 #Analogy with An(IV)-ISA + -analytic -36.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Np+4 -4.000H+ +1.000HIsa- +4.000H2O = Np(OH)4(HIsa)- + log_k -5.89 #23ROD/COL + -analytic -58.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Np+4 -4.000H+ +2.000HIsa- +4.000H2O = Np(OH)4(HIsa)2-2 + log_k -3.69 #23ROD/COL + -analytic -36.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Np+4 -1.000H+ +1.000Edta-4 +1.000H2O = Np(OH)Edta- + log_k +23.73 #23ROD/COL + -analytic 23.73000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Np+4 +1.000Ox-2 = Np(Ox)+2 + log_k +11.16 #12GRI/GAR2 + -analytic 11.16000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Np+4 +2.000Ox-2 = Np(Ox)2 + log_k +19.94 #12GRI/GAR2 + -analytic 19.94000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Np+4 +3.000Ox-2 = Np(Ox)3-2 + log_k +25.19 #12GRI/GAR2 + -analytic 25.19000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Np+3 -2.000H+ +1.000H2(PO4)- = Np(PO4) + log_k -8.07 #Estimated by correlation with An(III) in function of ionic radii + -analytic -80.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Np+3 -4.000H+ +2.000H2(PO4)- = Np(PO4)2-3 + log_k -20.03 #Estimated by correlation with An(III) in function of ionic radii + -analytic -20.03000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Np+3 +1.000SO4-2 = Np(SO4)+ + log_k +3.72 #Estimated by correlation with An(III) in function of ionic radii + delta_h +21.188 #kJ/mol +# Enthalpy of formation: -1415.336 kJ/mol + -analytic 74.31978E-1 00.00000E+0 -11.06726E+2 00.00000E+0 00.00000E+0 + ++1.000Np+4 +1.000SO4-2 = Np(SO4)+2 + log_k +6.85 #01LEM/FUG + delta_h +29.840 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -1435.522 kJ/mol + -analytic 12.07774E+0 00.00000E+0 -15.58652E+2 00.00000E+0 00.00000E+0 + ++1.000Np+4 +2.000SO4-2 = Np(SO4)2 + log_k +11.05 #01LEM/FUG + delta_h +55.380 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -2319.322 kJ/mol + -analytic 20.75216E+0 00.00000E+0 -28.92699E+2 00.00000E+0 00.00000E+0 + ++1.000Np+3 +2.000SO4-2 = Np(SO4)2- + log_k +5.16 #Estimated by correlation with An(III) in function of ionic radii + -analytic 51.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Np+4 +1.000Br- = NpBr+3 + log_k +1.55 #Estimated by correlation with An(IV) in function of ionic radii + -analytic 15.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Np+4 +1.000Cl- = NpCl+3 + log_k +1.50 #01LEM/FUG + delta_h +24.173 #kJ/mol +# Enthalpy of formation: -698.928 kJ/mol + -analytic 57.34928E-1 00.00000E+0 -12.62644E+2 00.00000E+0 00.00000E+0 + ++1.000Np+4 +1.000F- = NpF+3 + log_k +8.96 #01LEM/FUG + delta_h +1.500 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -889.872 kJ/mol + -analytic 92.22789E-1 00.00000E+0 -78.35046E+0 00.00000E+0 00.00000E+0 + ++1.000Np+4 +2.000F- = NpF2+2 + log_k +15.70 #01LEM/FUG + delta_h +15.928 #kJ/mol +# Enthalpy of formation: -1210.793 kJ/mol + -analytic 18.49047E+0 00.00000E+0 -83.19774E+1 00.00000E+0 00.00000E+0 + ++1.000Np+4 +3.000F- = NpF3+ + log_k +20.05 #01LEM/FUG + -analytic 20.05000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Np+4 +4.000F- = NpF4 + log_k +25.95 #01LEM/FUG + -analytic 25.95000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Np+4 +1.000I- = NpI+3 + log_k +1.50 #01LEM/FUG + -analytic 15.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000NpO2+ +1.000Acetate- = NpO2(Acetate) + log_k +1.32 #11RIC/GRI + -analytic 13.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000NpO2+ +2.000Acetate- = NpO2(Acetate)2- + log_k +3.42 #09TAK/TAK + -analytic 34.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000NpO2+ +3.000Acetate- = NpO2(Acetate)3-2 + log_k +3.57 #09TAK/TAK + -analytic 35.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000NpO2+ +1.000Cit-3 = NpO2(Cit)-2 + log_k +3.68 #05HUM/AND + -analytic 36.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000NpO2+ +1.000CO3-2 = NpO2(CO3)- + log_k +4.96 #01LEM/FUG + delta_h +59.912 #kJ/mol +# Enthalpy of formation: -1593.499 kJ/mol + -analytic 15.45613E+0 00.00000E+0 -31.29422E+2 00.00000E+0 00.00000E+0 + ++1.000NpO2+2 -2.000H+ +1.000CO3-2 +2.000H2O = NpO2(CO3)(OH)2-2 + log_k -7.69 #99CHO/BRO + -analytic -76.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000NpO2+2 +2.000CO3-2 = NpO2(CO3)2-2 + log_k +15.00 #Upper limit value in 20GRE/GAO + -analytic 15.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000NpO2+ +2.000CO3-2 = NpO2(CO3)2-3 + log_k +6.53 #01LEM/FUG + delta_h +39.024 #kJ/mol +# Enthalpy of formation: -2289.617 kJ/mol + -analytic 13.36671E+0 00.00000E+0 -20.38365E+2 00.00000E+0 00.00000E+0 + ++1.000NpO2+ -1.000H+ +2.000CO3-2 +1.000H2O = NpO2(CO3)2OH-4 + log_k -5.31 #01LEM/FUG + -analytic -53.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000NpO2+2 +3.000CO3-2 = NpO2(CO3)3-4 + log_k +19.90 #20GRE/GAO + delta_h -41.900 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -2928.323 kJ/mol + -analytic 12.55944E+0 00.00000E+0 21.88589E+2 00.00000E+0 00.00000E+0 + ++1.000NpO2+ +3.000CO3-2 = NpO2(CO3)3-5 + log_k +5.50 + delta_h -13.249 #kJ/mol +# Enthalpy of formation: -3017.120 kJ/mol 01LEM/FUG + -analytic 31.78875E-1 00.00000E+0 69.20435E+1 00.00000E+0 00.00000E+0 + ++1.000NpO2+ +1.000Edta-4 = NpO2(Edta)-3 + log_k +9.23 #05HUM/AND + -analytic 92.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000NpO2+ +2.000H+ +1.000Edta-4 = NpO2(H2Edta)- + log_k +22.51 #05HUM/AND + -analytic 22.51000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000NpO2+ +1.000H2(PO4)- = NpO2(H2PO4) + log_k +1.40 #20GRE/GAO + -analytic 14.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000NpO2+ +1.000H+ +1.000Edta-4 = NpO2(HEdta)-2 + log_k +17.06 #05HUM/AND + -analytic 17.06000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000NpO2+ +1.000HGlu- = NpO2(HGlu) + log_k +1.68 #06ZHA/CLA + -analytic 16.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000NpO2+ +2.000HGlu- = NpO2(HGlu)2- + log_k +2.39 #06ZHA/CLA + -analytic 23.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000NpO2+ +1.000H+ +1.000Nta-3 = NpO2(HNta)- + log_k +11.70 #95AKR/BOU + -analytic 11.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000NpO2+2 -1.000H+ +1.000H2(PO4)- = NpO2(HPO4) + log_k -1.01 #01LEM/FUG + delta_h +92.195 #kJ/mol +# Enthalpy of formation: -2071.137 kJ/mol + -analytic 15.14187E+0 00.00000E+0 -48.15680E+2 00.00000E+0 00.00000E+0 + ++1.000NpO2+ -1.000H+ +1.000H2(PO4)- = NpO2(HPO4)- + log_k -4.26 #20GRE/GAO + delta_h -7.400 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -2288.181 kJ/mol + -analytic -55.56424E-1 00.00000E+0 38.65289E+1 00.00000E+0 00.00000E+0 + ++1.000NpO2+2 -2.000H+ +2.000H2(PO4)- = NpO2(HPO4)2-2 + log_k -4.92 #01LEM/FUG + -analytic -49.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000NpO2+2 +1.000NO3- = NpO2(NO3)+ + log_k +0.10 #12GRI/GAR2 in analogy to UO2(NO3)+ + -analytic 10.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000NpO2+ +1.000Nta-3 = NpO2(Nta)-2 + log_k +7.46 #95AKR/BOU + -analytic 74.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000NpO2+ -1.000H+ +1.000H2O = NpO2(OH) + log_k -11.30 #01LEM/FUG + delta_h +64.785 #kJ/mol +# Enthalpy of formation: -1199.226 kJ/mol + -analytic 49.84480E-3 00.00000E+0 -33.83956E+2 00.00000E+0 00.00000E+0 + ++1.000NpO2+2 -1.000H+ +1.000H2O = NpO2(OH)+ + log_k -5.10 #01LEM/FUG + delta_h +42.956 #kJ/mol +# Enthalpy of formation: -1103.606 kJ/mol + -analytic 24.25568E-1 00.00000E+0 -22.43748E+2 00.00000E+0 00.00000E+0 + ++1.000NpO2+2 -2.000H+ +2.000H2O = NpO2(OH)2 + log_k -12.21 #Estimated by correlation with An(VI) in funciton of ionic radii + -analytic -12.21000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000NpO2+ -2.000H+ +2.000H2O = NpO2(OH)2- + log_k -23.60 #01LEM/FUG + delta_h +118.610 #kJ/mol +# Enthalpy of formation: -1431.230 kJ/mol + -analytic -28.20420E-1 00.00000E+0 -61.95432E+2 00.00000E+0 00.00000E+0 + ++1.000NpO2+2 -3.000H+ +3.000H2O = NpO2(OH)3- + log_k -21.20 #20GRE/GAO + -analytic -21.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000NpO2+2 -4.000H+ +4.000H2O = NpO2(OH)4-2 + log_k -32.00 #20GRE/GAO + -analytic -32.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000NpO2+ +1.000Ox-2 = NpO2(Ox)- + log_k +3.90 #05HUM/AND + delta_h -1.300 #kJ/mol 20MAI/TRU +# Enthalpy of formation: -1810.141 kJ/mol + -analytic 36.72250E-1 00.00000E+0 67.90373E+0 00.00000E+0 00.00000E+0 + ++1.000NpO2+ +2.000Ox-2 = NpO2(Ox)2-3 + log_k +5.80 #05HUM/AND + delta_h -8.700 #kJ/mol 20MAI/TRU +# Enthalpy of formation: -2648.201 kJ/mol + -analytic 42.75825E-1 00.00000E+0 45.44326E+1 00.00000E+0 00.00000E+0 + ++1.000NpO2+2 +1.000SO4-2 = NpO2(SO4) + log_k +3.28 #01LEM/FUG + delta_h +16.700 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -1753.373 kJ/mol + -analytic 62.05714E-1 00.00000E+0 -87.23018E+1 00.00000E+0 00.00000E+0 + ++1.000NpO2+ +1.000SO4-2 = NpO2(SO4)- + log_k +1.30 #20GRE/GAO + delta_h +22.000 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -1865.521 kJ/mol + -analytic 51.54235E-1 00.00000E+0 -11.49140E+2 00.00000E+0 00.00000E+0 + ++1.000NpO2+2 +2.000SO4-2 = NpO2(SO4)2-2 + log_k +4.70 #01LEM/FUG + delta_h +26.000 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -2653.413 kJ/mol + -analytic 92.55004E-1 00.00000E+0 -13.58075E+2 00.00000E+0 00.00000E+0 + ++1.000NpO2+ +1.000Cl- = NpO2Cl + log_k -0.93 #94NEC/KIM + delta_h +25.971 #kJ/mol +# Enthalpy of formation: -1119.289 kJ/mol + -analytic 36.19924E-1 00.00000E+0 -13.56560E+2 00.00000E+0 00.00000E+0 + ++1.000NpO2+2 +1.000Cl- = NpO2Cl+ + log_k +0.40 #01LEM/FUG + delta_h +8.387 #kJ/mol +# Enthalpy of formation: -1019.426 kJ/mol + -analytic 18.69339E-1 00.00000E+0 -43.80835E+1 00.00000E+0 00.00000E+0 + ++1.000NpO2+2 +1.000CO3-2 = NpO2CO3 + log_k +9.86 #20GRE/GAO + -analytic 98.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000NpO2+ +1.000F- = NpO2F + log_k +1.40 #20GRE/GAO + -analytic 14.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000NpO2+2 +1.000F- = NpO2F+ + log_k +4.57 #01LEM/FUG + delta_h +1.400 #kJ/mol +# Enthalpy of formation: -1194.682 kJ/mol + -analytic 48.15269E-1 00.00000E+0 -73.12709E+0 00.00000E+0 00.00000E+0 + ++1.000NpO2+2 +2.000F- = NpO2F2 + log_k +7.60 #01LEM/FUG + delta_h +4.320 #kJ/mol +# Enthalpy of formation: -1527.113 kJ/mol + -analytic 83.56832E-1 00.00000E+0 -22.56493E+1 00.00000E+0 00.00000E+0 + ++1.000NpO2+ +2.000F- = NpO2F2- + log_k +1.90 #20GRE/GAO + -analytic 19.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000NpO2+2 +1.000H2(PO4)- = NpO2H2PO4+ + log_k +3.32 #01LEM/FUG + -analytic 33.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000H2O = OH- + log_k -14.00 + delta_h +55.815 #kJ/mol +# Enthalpy of formation: -230.015 kJ/mol 89COX/WAG + -analytic -42.21632E-1 00.00000E+0 -29.15420E+2 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000Pa+4 +1.000H2O = Pa(OH)+3 + log_k +0.84 #76BAE/MES + -analytic 84.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-2.000H+ +1.000Pa+4 +2.000H2O = Pa(OH)2+2 + log_k -0.02 #76BAE/MES + -analytic -20.00000E-3 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-3.000H+ +1.000Pa+4 +3.000H2O = Pa(OH)3+ + log_k -1.50 #76BAE/MES + -analytic -15.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000PaO2+ = PaO(OH)+2 + log_k +1.25 #Original data 03TRU/LEN and 04FOU/PER + delta_h -5.700 #kJ/mol 03TRU/LEN + -analytic 25.14029E-2 00.00000E+0 29.77317E+1 00.00000E+0 00.00000E+0 + ++2.000H+ +1.000SO4-2 +1.000PaO2+ -1.000H2O = PaO(SO4)+ + log_k +5.13 #07GIA/TRU + -analytic 51.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000H+ +2.000SO4-2 +1.000PaO2+ -1.000H2O = PaO(SO4)2- + log_k +8.24 #07GIA/TRU + -analytic 82.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000H+ +3.000SO4-2 +1.000PaO2+ -1.000H2O = PaO(SO4)3-3 + log_k +9.83 #07GIA/TRU + -analytic 98.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000PaO2+ +1.000H2O = PaO2(OH) + log_k -7.00 #Original data 03TRU/LEN and 04FOU/PER + delta_h +61.000 #kJ/mol 03TRU/LEN + -analytic 36.86741E-1 00.00000E+0 -31.86252E+2 00.00000E+0 00.00000E+0 + +-2.000H+ +1.000PaO2+ +2.000H2O = PaO2(OH)2- + log_k -16.40 #04FOU/PER + -analytic -16.40000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pb+2 +1.000B(OH)4- = Pb(B(OH)4)+ + log_k +5.20 #80BAS + -analytic 52.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pb+2 +3.000B(OH)4- = Pb(B(OH)4)3- + log_k +11.18 #80BAS + -analytic 11.18000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pb+2 +1.000CO3-2 = Pb(CO3) + log_k +7.00 #06BLA/PIA + delta_h -3.015 #kJ/mol +# Enthalpy of formation: -677.326 kJ/mol + -analytic 64.71795E-1 00.00000E+0 15.74844E+1 00.00000E+0 00.00000E+0 + ++1.000Pb+2 +2.000CO3-2 = Pb(CO3)2-2 + log_k +10.13 #99LOT/OCH; Uncertainty to include available data. + -analytic 10.13000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pb+2 +1.000Edta-4 = Pb(Edta)-2 + log_k +18.80 #04MAR/SMI + -analytic 18.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pb+2 +2.000H+ +1.000Edta-4 = Pb(H2Edta) + log_k +24.90 #04MAR/SMI + -analytic 24.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pb+2 +1.000H2(PO4)- = Pb(H2PO4)+ + log_k +1.50 #74NRI + -analytic 15.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pb+2 +1.000H+ +1.000Edta-4 = Pb(HEdta)- + log_k +23.00 #04MAR/SMI + -analytic 23.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pb+2 +2.000HS- = Pb(HS)2 + log_k +15.01 #06BLA/PIA; Uncertainty to include available data. + delta_h -65.579 #kJ/mol +# Enthalpy of formation: -97.259 kJ/mol + -analytic 35.21052E-1 00.00000E+0 34.25430E+2 00.00000E+0 00.00000E+0 + ++1.000Pb+2 +3.000HS- = Pb(HS)3- + log_k +16.26 #06BLA/PIA; Uncertainty to include available data. + delta_h -73.329 #kJ/mol +# Enthalpy of formation: -121.309 kJ/mol + -analytic 34.13311E-1 00.00000E+0 38.30240E+2 00.00000E+0 00.00000E+0 + ++1.000Pb+2 +1.000NO3- = Pb(NO3)+ + log_k +1.06 #99LOT/OCH + -analytic 10.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pb+2 +2.000NO3- = Pb(NO3)2 + log_k +1.48 #99LOT/OCH + delta_h -11.012 #kJ/mol +# Enthalpy of formation: -423.792 kJ/mol + -analytic -44.92196E-2 00.00000E+0 57.51968E+1 00.00000E+0 00.00000E+0 + ++1.000Pb+2 -1.000H+ +1.000H2O = Pb(OH)+ + log_k -7.51 #99LOT/OCH; Uncertainty to include available data. + delta_h +53.920 #kJ/mol +# Enthalpy of formation: -230.990 kJ/mol + -analytic 19.36379E-1 00.00000E+0 -28.16438E+2 00.00000E+0 00.00000E+0 + ++1.000Pb+2 -2.000H+ +2.000H2O = Pb(OH)2 + log_k -16.95 #99LOT/OCH; Uncertainty to include available data. + delta_h +97.824 #kJ/mol +# Enthalpy of formation: -472.915 kJ/mol + -analytic 18.80291E-2 00.00000E+0 -51.09703E+2 00.00000E+0 00.00000E+0 + ++1.000Pb+2 -3.000H+ +3.000H2O = Pb(OH)3- + log_k -27.20 #01PER/HEF + delta_h +130.485 #kJ/mol +# Enthalpy of formation: -726.085 kJ/mol + -analytic -43.40009E-1 00.00000E+0 -68.15706E+2 00.00000E+0 00.00000E+0 + ++1.000Pb+2 -4.000H+ +4.000H2O = Pb(OH)4-2 + log_k -38.90 #01PER/HEF + delta_h +197.474 #kJ/mol +# Enthalpy of formation: -944.925 kJ/mol + -analytic -43.04040E-1 00.00000E+0 -10.31479E+3 00.00000E+0 00.00000E+0 + ++1.000Pb+2 +1.000Ox-2 = Pb(Ox) + log_k +5.85 #13XIO/KIR + -analytic 58.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pb+2 +2.000Ox-2 = Pb(Ox)2-2 + log_k +8.05 #13XIO/KIR + -analytic 80.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pb+2 +1.000SeO3-2 = Pb(SeO3) + log_k +5.73 #01SEB/POT2 + -analytic 57.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pb+2 +1.000SO4-2 = Pb(SO4) + log_k +2.82 #99LOT/OCH; Uncertainty to include available data. + delta_h +6.861 #kJ/mol +# Enthalpy of formation: -901.559 kJ/mol + -analytic 40.21996E-1 00.00000E+0 -35.83750E+1 00.00000E+0 00.00000E+0 + ++1.000Pb+2 +2.000SO4-2 = Pb(SO4)2-2 + log_k +3.47 #97MAR/SMI; Uncertainty to include available data. + -analytic 34.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000Pb+2 -1.000H+ +1.000H2O = Pb2(OH)+3 + log_k -7.18 #99LOT/OCH; Uncertainty to include available data. + -analytic -71.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++4.000Pb+2 -4.000H+ +4.000H2O = Pb4(OH)4+4 + log_k -20.63 #99LOT/OCH; Uncertainty to include available data. + delta_h +82.038 #kJ/mol +# Enthalpy of formation: -1057.601 kJ/mol + -analytic -62.57559E-1 00.00000E+0 -42.85143E+2 00.00000E+0 00.00000E+0 + ++6.000Pb+2 -8.000H+ +8.000H2O = Pb6(OH)8+4 + log_k -42.68 #99LOT/OCH + delta_h +192.157 #kJ/mol +# Enthalpy of formation: -2088.961 kJ/mol + -analytic -90.15539E-1 00.00000E+0 -10.03706E+3 00.00000E+0 00.00000E+0 + ++1.000Pb+2 +1.000Br- = PbBr+ + log_k +1.70 #82HÖG + delta_h +4.220 #kJ/mol +# Enthalpy of formation: -116.270 kJ/mol + -analytic 24.39312E-1 00.00000E+0 -22.04260E+1 00.00000E+0 00.00000E+0 + ++1.000Pb+2 +2.000Br- = PbBr2 + log_k +1.90 #82HÖG + delta_h +10.979 #kJ/mol +# Enthalpy of formation: -230.920 kJ/mol + -analytic 38.23438E-1 00.00000E+0 -57.34731E+1 00.00000E+0 00.00000E+0 + ++1.000Pb+2 +3.000Br- = PbBr3- + log_k +2.90 #82HÖG + delta_h +10.653 #kJ/mol +# Enthalpy of formation: -352.656 kJ/mol + -analytic 47.66325E-1 00.00000E+0 -55.64449E+1 00.00000E+0 00.00000E+0 + ++1.000Pb+2 +1.000Cl- = PbCl+ + log_k +1.44 #97SVE/SHO; Uncertainty to include available data. + delta_h +4.318 #kJ/mol +# Enthalpy of formation: -161.841 kJ/mol + -analytic 21.96481E-1 00.00000E+0 -22.55448E+1 00.00000E+0 00.00000E+0 + ++1.000Pb+2 +2.000Cl- = PbCl2 + log_k +2.00 #97SVE/SHO; Uncertainty to include available data. + delta_h +7.948 #kJ/mol +# Enthalpy of formation: -325.291 kJ/mol + -analytic 33.92430E-1 00.00000E+0 -41.51530E+1 00.00000E+0 00.00000E+0 + ++1.000Pb+2 +3.000Cl- = PbCl3- + log_k +1.69 #97SVE/SHO; 22. Uncertainty to include available data. + delta_h +7.812 #kJ/mol +# Enthalpy of formation: -492.507 kJ/mol + -analytic 30.58604E-1 00.00000E+0 -40.80492E+1 00.00000E+0 00.00000E+0 + ++1.000Pb+2 +4.000Cl- = PbCl4-2 + log_k +1.40 #97SVE/SHO; 22. Uncertainty to include available data. + delta_h +1.324 #kJ/mol +# Enthalpy of formation: -666.074 kJ/mol + -analytic 16.31955E-1 00.00000E+0 -69.15734E+0 00.00000E+0 00.00000E+0 + ++1.000Pb+2 +1.000F- = PbF+ + log_k +2.27 #99LOT/OCH + delta_h -4.054 #kJ/mol +# Enthalpy of formation: -338.484 kJ/mol + -analytic 15.59770E-1 00.00000E+0 21.17552E+1 00.00000E+0 00.00000E+0 + ++1.000Pb+2 +2.000F- = PbF2 + log_k +3.01 #99LOT/OCH + delta_h -8.879 #kJ/mol +# Enthalpy of formation: -678.659 kJ/mol + -analytic 14.54466E-1 00.00000E+0 46.37825E+1 00.00000E+0 00.00000E+0 + ++1.000Pb+2 -1.000H+ +1.000H2(PO4)- = PbHPO4 + log_k -4.11 #74NRI + -analytic -41.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pb+2 +1.000I- = PbI+ + log_k +1.98 #82HÖG + delta_h +3.874 #kJ/mol +# Enthalpy of formation: -51.986 kJ/mol + -analytic 26.58696E-1 00.00000E+0 -20.23531E+1 00.00000E+0 00.00000E+0 + ++1.000Pb+2 +2.000I- = PbI2 + log_k +3.15 #82HÖG + delta_h +7.106 #kJ/mol +# Enthalpy of formation: -105.533 kJ/mol + -analytic 43.94918E-1 00.00000E+0 -37.11722E+1 00.00000E+0 00.00000E+0 + ++1.000Pb+2 +3.000I- = PbI3- + log_k +3.81 #82HÖG + delta_h +3.163 #kJ/mol +# Enthalpy of formation: -166.256 kJ/mol + -analytic 43.64134E-1 00.00000E+0 -16.52150E+1 00.00000E+0 00.00000E+0 + ++1.000Pb+2 +4.000I- = PbI4-2 + log_k +3.75 #82HÖG + delta_h -15.561 #kJ/mol +# Enthalpy of formation: -241.760 kJ/mol + -analytic 10.23830E-1 00.00000E+0 81.28076E+1 00.00000E+0 00.00000E+0 + ++1.000Pb+2 +1.000Pyrophos-4 = PbPyrophos-2 + log_k +8.33 #82WAG/EVA + -analytic 83.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pd+2 +1.000CO3-2 = Pd(CO3) + log_k +6.83 #87BRO/WAN + delta_h -8.843 #kJ/mol +# Enthalpy of formation: -494.184 kJ/mol + -analytic 52.80773E-1 00.00000E+0 46.19021E+1 00.00000E+0 00.00000E+0 + ++1.000Pd+2 +2.000CO3-2 = Pd(CO3)2-2 + log_k +12.53 #87BRO/WAN + -analytic 12.53000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pd+2 +1.000NH3 = Pd(NH3)+2 + log_k +9.60 #68RAS/JOR + -analytic 96.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pd+2 +2.000NH3 = Pd(NH3)2+2 + log_k +18.50 #68RAS/JOR + -analytic 18.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pd+2 +3.000NH3 = Pd(NH3)3+2 + log_k +26.00 #68RAS/JOR + -analytic 26.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pd+2 +4.000NH3 = Pd(NH3)4+2 + log_k +32.80 #68RAS/JOR + -analytic 32.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000Pd+2 +1.000H2O = Pd(OH)+ + log_k -1.86 #70NAB/KAL + delta_h +11.908 #kJ/mol +# Enthalpy of formation: -84.032 kJ/mol + -analytic 22.61920E-2 00.00000E+0 -62.19982E+1 00.00000E+0 00.00000E+0 + +-2.000H+ +1.000Pd+2 +2.000H2O = Pd(OH)2 + log_k -3.49 #12RAI/YUI + delta_h +13.576 #kJ/mol +# Enthalpy of formation: -368.195 kJ/mol + -analytic -11.11587E-1 00.00000E+0 -70.91239E+1 00.00000E+0 00.00000E+0 + +-3.000H+ +1.000Pd+2 +3.000H2O = Pd(OH)3- + log_k -15.48 #12RAI/YUI + delta_h +52.289 #kJ/mol +# Enthalpy of formation: -615.311 kJ/mol + -analytic -63.19360E-1 00.00000E+0 -27.31245E+2 00.00000E+0 00.00000E+0 + ++1.000Pd+2 +1.000SO4-2 = Pd(SO4) + log_k +2.91 #87BRO/WAN + delta_h +4.588 #kJ/mol +# Enthalpy of formation: -714.862 kJ/mol + -analytic 37.13783E-1 00.00000E+0 -23.96479E+1 00.00000E+0 00.00000E+0 + ++1.000Pd+2 +2.000SO4-2 = Pd(SO4)2-2 + log_k +4.17 #82HOG + -analytic 41.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pd+2 +1.000Br- = PdBr+ + log_k +5.77 #72ELD + delta_h -30.145 #kJ/mol +# Enthalpy of formation: +38.334 kJ/mol + -analytic 48.88227E-2 00.00000E+0 15.74583E+2 00.00000E+0 00.00000E+0 + ++1.000Pd+2 +2.000Br- = PdBr2 + log_k +10.06 #72ELD + delta_h -57.714 #kJ/mol +# Enthalpy of formation: -110.644 kJ/mol + -analytic -51.05877E-3 00.00000E+0 30.14612E+2 00.00000E+0 00.00000E+0 + ++1.000Pd+2 +3.000Br- = PdBr3- + log_k +13.75 #72ELD + delta_h -92.390 #kJ/mol +# Enthalpy of formation: -266.730 kJ/mol + -analytic -24.36033E-1 00.00000E+0 48.25866E+2 00.00000E+0 00.00000E+0 + ++1.000Pd+2 +4.000Br- = PdBr4-2 + log_k +15.11 #72ELD + delta_h -126.688 #kJ/mol +# Enthalpy of formation: -422.437 kJ/mol + -analytic -70.84785E-1 00.00000E+0 66.17375E+2 00.00000E+0 00.00000E+0 + ++1.000Pd+2 +1.000Cl- = PdCl+ + log_k +5.00 #12RAI/YUI + delta_h -23.954 #kJ/mol +# Enthalpy of formation: -1.145 kJ/mol + -analytic 80.34393E-2 00.00000E+0 12.51205E+2 00.00000E+0 00.00000E+0 + ++1.000Pd+2 +2.000Cl- = PdCl2 + log_k +8.42 #12RAI/YUI + delta_h -48.037 #kJ/mol +# Enthalpy of formation: -192.307 kJ/mol + -analytic 42.78852E-4 00.00000E+0 25.09147E+2 00.00000E+0 00.00000E+0 + ++1.000Pd+2 +3.000Cl- = PdCl3- + log_k +10.93 #12RAI/YUI + delta_h -77.749 #kJ/mol +# Enthalpy of formation: -389.099 kJ/mol + -analytic -26.91040E-1 00.00000E+0 40.61113E+2 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000Pd+2 +3.000Cl- +1.000H2O = PdCl3(OH)-2 + log_k +2.42 #12RAI/YUI + -analytic 24.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pd+2 +4.000Cl- = PdCl4-2 + log_k +13.05 #12RAI/YUI + delta_h -120.180 #kJ/mol +# Enthalpy of formation: -598.610 kJ/mol + -analytic -80.04632E-1 00.00000E+0 62.77439E+2 00.00000E+0 00.00000E+0 + ++1.000Pd+2 +1.000I- = PdI+ + log_k +10.40 #89BAE/McK + delta_h -58.206 #kJ/mol +# Enthalpy of formation: +74.903 kJ/mol + -analytic 20.27465E-2 00.00000E+0 30.40311E+2 00.00000E+0 00.00000E+0 + ++1.000Pd+2 +2.000I- = PdI2 + log_k +14.50 #97BOU + delta_h -83.425 #kJ/mol +# Enthalpy of formation: -7.096 kJ/mol + -analytic -11.54326E-2 00.00000E+0 43.57591E+2 00.00000E+0 00.00000E+0 + ++1.000Pd+2 +3.000I- = PdI3- + log_k +18.60 #97BOU + delta_h -121.755 #kJ/mol +# Enthalpy of formation: -102.205 kJ/mol + -analytic -27.30560E-1 00.00000E+0 63.59707E+2 00.00000E+0 00.00000E+0 + ++1.000Pd+2 +4.000I- = PdI4-2 + log_k +24.64 + delta_h -190.061 #kJ/mol +# Enthalpy of formation: -227.291 kJ/mol + -analytic -86.57258E-1 00.00000E+0 99.27577E+2 00.00000E+0 00.00000E+0 + +-2.000H+ +1.000H2(PO4)- = PO4-3 + log_k -19.56 #89COX/WAG + delta_h +18.200 #kJ/mol +# Enthalpy of formation: -1284.400 kJ/mol 89COX/WAG + -analytic -16.37150E+0 00.00000E+0 -95.06522E+1 00.00000E+0 00.00000E+0 + ++1.000Pu+3 +1.000Acetate- = Pu(Acetate)+2 + log_k +2.85 #69MOS + -analytic 28.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+4 +1.000Acetate- = Pu(Acetate)+3 + log_k +5.93 #62SCH/NEB + -analytic 59.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+3 +2.000Acetate- = Pu(Acetate)2+ + log_k +5.06 #69MOS + -analytic 50.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+4 +2.000Acetate- = Pu(Acetate)2+2 + log_k +10.09 #62SCH/NEB + -analytic 10.09000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+3 +3.000Acetate- = Pu(Acetate)3 + log_k +6.57 #69MOS + -analytic 65.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+3 +1.000Cit-3 = Pu(Cit) + log_k +8.55 #Analogy with Am + -analytic 85.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+3 +2.000Cit-3 = Pu(Cit)2-3 + log_k +13.90 #Analogy with Am + -analytic 13.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+3 +1.000CO3-2 = Pu(CO3)+ + log_k +7.64 #Estimated by correlation with An(III) in function of ionic radii + delta_h +14.742 #kJ/mol +# Enthalpy of formation: -1252.279 kJ/mol + -analytic 10.22269E+0 00.00000E+0 -77.00283E+1 00.00000E+0 00.00000E+0 + ++1.000Pu+3 +2.000CO3-2 = Pu(CO3)2- + log_k +12.54 #Estimated by correlation with An(III) in function of ionic radii + -analytic 12.54000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+3 +3.000CO3-2 = Pu(CO3)3-3 + log_k +15.20 #Estimated by correlation with An(III) in function of ionic radii + -analytic 15.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+4 +4.000CO3-2 = Pu(CO3)4-4 + log_k +37.00 #03GUI/FAN + -analytic 37.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+4 +5.000CO3-2 = Pu(CO3)5-6 + log_k +35.65 #03GUI/FAN + -analytic 35.65000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+4 +1.000Edta-4 = Pu(Edta) + log_k +31.80 #Recommended in 05HUM/AND + -analytic 31.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+3 +1.000Edta-4 = Pu(Edta)- + log_k +20.18 #05HUM/AND + delta_h -8.700 #kJ/mol 05HUM/AND +# Enthalpy of formation: -2305.290 kJ/mol + -analytic 18.65583E+0 00.00000E+0 45.44326E+1 00.00000E+0 00.00000E+0 + ++1.000Pu+3 +1.000H2(PO4)- = Pu(H2PO4)+2 + log_k +2.20 #10RAI/MOO + -analytic 22.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+3 +1.000H+ +1.000Cit-3 = Pu(HCit)+ + log_k +12.86 #Analogy with Am + -analytic 12.86000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+3 +2.000H+ +2.000Cit-3 = Pu(HCit)2- + log_k +23.52 #Analogy with Am + -analytic 23.52000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+3 +1.000H+ +1.000Edta-4 = Pu(HEdta) + log_k +22.02 #05HUM/AND + -analytic 22.02000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+3 -1.000H+ +1.000H2(PO4)- = Pu(HPO4)+ + log_k -1.81 #Estimated by correlation with An(III) in function of ionic radii + -analytic -18.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+3 -2.000H+ +2.000H2(PO4)- = Pu(HPO4)2- + log_k -5.45 #Estimated by correlation with An(III) in function of ionic radii + -analytic -54.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+3 +1.000NO3- = Pu(NO3)+2 + log_k +1.33 #95SIL/BID, LogK selected in analogy to Am (NEA recommendation 95SIL/BID) + -analytic 13.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+4 +1.000NO3- = Pu(NO3)+3 + log_k +1.95 #01LEM/FUG + -analytic 19.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+3 +1.000Nta-3 = Pu(Nta) + log_k +13.10 #95AKR/BOU + -analytic 13.10000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+4 +1.000Nta-3 = Pu(Nta)+ + log_k +25.72 #16BON/AUP + -analytic 25.72000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+3 -1.000H+ +1.000H2O = Pu(OH)+2 + log_k -6.18 #20GRE/GAO + delta_h +30.753 #kJ/mol +# Enthalpy of formation: -846.866 kJ/mol + -analytic -79.23057E-2 00.00000E+0 -16.06341E+2 00.00000E+0 00.00000E+0 + ++1.000Pu+4 -1.000H+ +1.000H2O = Pu(OH)+3 + log_k +0.60 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h +22.922 #kJ/mol +# Enthalpy of formation: -802.803 kJ/mol + -analytic 46.15762E-1 00.00000E+0 -11.97299E+2 00.00000E+0 00.00000E+0 + ++1.000Pu+4 -2.000H+ +2.000CO3-2 +2.000H2O = Pu(OH)2(CO3)2-2 + log_k +18.21 #99RAI/HES1 + -analytic 18.21000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+3 -2.000H+ +1.000HGlu- +2.000H2O = Pu(OH)2(HGlu) + log_k -10.97 #Analogy with Pu(OH)2(HIsa)(aq) + -analytic -10.97000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+3 -2.000H+ +1.000HIsa- +2.000H2O = Pu(OH)2(HIsa) + log_k -10.97 #18TAS/GAO + -analytic -10.97000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+3 -2.000H+ +2.000H2O = Pu(OH)2+ + log_k -15.10 #Analogy with Am(III) + delta_h +89.712 #kJ/mol +# Enthalpy of formation: -1073.737 kJ/mol + -analytic 61.68677E-2 00.00000E+0 -46.85984E+2 00.00000E+0 00.00000E+0 + ++1.000Pu+4 -2.000H+ +2.000H2O = Pu(OH)2+2 + log_k +0.60 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h +39.780 #kJ/mol +# Enthalpy of formation: -1071.775 kJ/mol + -analytic 75.69157E-1 00.00000E+0 -20.77854E+2 00.00000E+0 00.00000E+0 + ++1.000Pu+4 -2.000H+ +1.000Edta-4 +2.000H2O = Pu(OH)2Edta-2 + log_k +18.02 #21DIB/TAS + -analytic 18.02000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+3 -3.000H+ +3.000H2O = Pu(OH)3 + log_k -26.20 #20GRE/GAO + delta_h +151.892 #kJ/mol +# Enthalpy of formation: -1297.387 kJ/mol + -analytic 41.03361E-2 00.00000E+0 -79.33872E+2 00.00000E+0 00.00000E+0 + ++1.000Pu+4 -3.000H+ +1.000HGlu- +3.000H2O = Pu(OH)3(HGlu) + log_k +4.75 #06GAO/GRI + -analytic 47.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+4 -3.000H+ +3.000H2O = Pu(OH)3+ + log_k -2.30 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h +64.376 #kJ/mol +# Enthalpy of formation: -1333.008 kJ/mol + -analytic 89.78191E-1 00.00000E+0 -33.62593E+2 00.00000E+0 00.00000E+0 + ++1.000Pu+4 -3.000H+ +1.000Edta-4 +3.000H2O = Pu(OH)3Edta-3 + log_k +8.50 #21DIB/TAS + -analytic 85.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+4 -4.000H+ +4.000H2O = Pu(OH)4 + log_k -8.50 #03GUI/FAN + delta_h +98.586 #kJ/mol +# Enthalpy of formation: -1584.627 kJ/mol + -analytic 87.71526E-1 00.00000E+0 -51.49505E+2 00.00000E+0 00.00000E+0 + ++1.000Pu+4 -4.000H+ +1.000HGlu- +4.000H2O = Pu(OH)4(HGlu)- + log_k -2.70 #06GAO/GRI + -analytic -27.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+4 -4.000H+ +2.000HGlu- +4.000H2O = Pu(OH)4(HGlu)2-2 + log_k -2.83 #Analogy with An(IV)-ISA + -analytic -28.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+4 -4.000H+ +1.000HIsa- +4.000H2O = Pu(OH)4(HIsa)- + log_k -5.03 #18TAS/GAO & TAS/GAO1 + -analytic -50.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+4 -4.000H+ +2.000HIsa- +4.000H2O = Pu(OH)4(HIsa)2-2 + log_k -2.83 #23ROD/COL + -analytic -28.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+4 -5.000H+ +1.000HGlu- +5.000H2O = Pu(OH)5(HGlu)-2 + log_k -16.92 #Analogy with An(IV)-ISA + -analytic -16.92000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+4 -5.000H+ +1.000HIsa- +5.000H2O = Pu(OH)5(HIsa)-2 + log_k -16.92 #18TAS/GAO & 18TAS/GAO1 + -analytic -16.92000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+4 -1.000H+ +1.000Edta-4 +1.000H2O = Pu(OH)Edta- + log_k +23.00 #21DIB/TAS + -analytic 23.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+3 +1.000Ox-2 = Pu(Ox)+ + log_k +6.49 #12GRI/GAR2 + -analytic 64.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+4 +1.000Ox-2 = Pu(Ox)+2 + log_k +11.40 #05HUM/AND + -analytic 11.40000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+4 +2.000Ox-2 = Pu(Ox)2 + log_k +20.60 #05HUM/AND + -analytic 20.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+3 +2.000Ox-2 = Pu(Ox)2- + log_k +10.62 #12GRI/GAR2 + -analytic 10.62000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+4 +3.000Ox-2 = Pu(Ox)3-2 + log_k +25.69 #05HUM/AND + -analytic 25.69000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+3 +3.000Ox-2 = Pu(Ox)3-3 + log_k +13.22 #12GRI/GAR2 + -analytic 13.22000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+3 -2.000H+ +1.000H2(PO4)- = Pu(PO4) + log_k -7.91 #Estimated by correlation with An(III) in function of ionic radii + -analytic -79.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+3 -4.000H+ +2.000H2(PO4)- = Pu(PO4)2-3 + log_k -19.71 #Estimated by correlation with An(III) in function of ionic radii + -analytic -19.71000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+3 +1.000SO4-2 = Pu(SO4)+ + log_k +3.91 #01LEM/FUG + delta_h +17.240 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -1483.890 kJ/mol + -analytic 69.30318E-1 00.00000E+0 -90.05079E+1 00.00000E+0 00.00000E+0 + ++1.000Pu+4 +1.000SO4-2 = Pu(SO4)+2 + log_k +6.89 #01LEM/FUG + delta_h +13.754 #kJ/mol +# Enthalpy of formation: -1435.481 kJ/mol + -analytic 92.99597E-1 00.00000E+0 -71.84215E+1 00.00000E+0 00.00000E+0 + ++1.000Pu+4 +2.000SO4-2 = Pu(SO4)2 + log_k +11.14 #01LEM/FUG + delta_h +43.907 #kJ/mol +# Enthalpy of formation: -2314.667 kJ/mol + -analytic 18.83218E+0 00.00000E+0 -22.93422E+2 00.00000E+0 00.00000E+0 + ++1.000Pu+3 +2.000SO4-2 = Pu(SO4)2- + log_k +5.70 #01LEM/FUG + delta_h +11.880 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -2398.590 kJ/mol + -analytic 77.81287E-1 00.00000E+0 -62.05356E+1 00.00000E+0 00.00000E+0 + ++1.000Pu+4 +1.000Br- = PuBr+3 + log_k +1.60 #01LEM/FUG + -analytic 16.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+4 +1.000Cl- = PuCl+3 + log_k +1.80 #01LEM/FUG + delta_h +19.820 #kJ/mol +# Enthalpy of formation: -687.155 kJ/mol + -analytic 52.72315E-1 00.00000E+0 -10.35271E+2 00.00000E+0 00.00000E+0 + ++1.000Pu+4 +1.000F- = PuF+3 + log_k +8.84 #01LEM/FUG + delta_h +9.100 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -866.145 kJ/mol + -analytic 10.43425E+0 00.00000E+0 -47.53261E+1 00.00000E+0 00.00000E+0 + ++1.000Pu+4 +2.000F- = PuF2+2 + log_k +15.70 #01LEM/FUG + delta_h +11.000 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -1199.595 kJ/mol + -analytic 17.62712E+0 00.00000E+0 -57.45700E+1 00.00000E+0 00.00000E+0 + ++1.000Pu+4 +3.000F- = PuF3+ + log_k +20.11 #01LEM/FUG + -analytic 20.11000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+4 +1.000H+ +1.000H2(PO4)- = PuH3PO4+4 + log_k +4.54 #01LEM/FUG + -analytic 45.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+3 +1.000I- = PuI+2 + log_k +1.10 #01LEM/FUG + -analytic 11.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Pu+4 +1.000I- = PuI+3 + log_k +1.62 #ANDRA report (C RP 0ENQ 02-001,Estimated by correlation with An(IV) in function of ionic radii) + -analytic 16.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000PuO2+2 +1.000Acetate- = PuO2(Acetate)+ + log_k +2.87 #11RIC/GRI + -analytic 28.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000PuO2+2 +2.000Acetate- = PuO2(Acetate)2 + log_k +4.77 #11RIC/GRI + -analytic 47.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000PuO2+2 +3.000Acetate- = PuO2(Acetate)3- + log_k +6.19 #11RIC/GRI + -analytic 61.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000PuO2+2 +1.000CO3-2 = PuO2(CO3) + log_k +9.50 #03GUI/FAN + -analytic 95.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000PuO2+ +1.000CO3-2 = PuO2(CO3)- + log_k +5.03 #20GRE/GAO + -analytic 50.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000PuO2+2 +2.000CO3-2 = PuO2(CO3)2-2 + log_k +14.70 #03GUI/FAN + delta_h -27.000 #kJ/mol 03GUI/FAN +# Enthalpy of formation: -2199.496 kJ/mol + -analytic 99.69803E-1 00.00000E+0 14.10308E+2 00.00000E+0 00.00000E+0 + ++1.000PuO2+ +2.000CO3-2 = PuO2(CO3)2-3 + log_k +6.34 #20GRE/GAO + -analytic 63.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000PuO2+2 +3.000CO3-2 = PuO2(CO3)3-4 + log_k +18.00 #03GUI/FAN + delta_h -38.600 #kJ/mol 03GUI/FAN +# Enthalpy of formation: -2886.326 kJ/mol + -analytic 11.23757E+0 00.00000E+0 20.16218E+2 00.00000E+0 00.00000E+0 + ++1.000PuO2+ +3.000CO3-2 = PuO2(CO3)3-5 + log_k +5.61 #20GRE/GAO + -analytic 56.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000UO2+2 +1.000PuO2+2 +6.000CO3-2 = PuO2(CO3)6(UO2)2-6 + log_k +53.48 #20GRE/GAO + -analytic 53.48000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000PuO2+ -1.000H+ +1.000H2(PO4)- = PuO2(HPO4)- + log_k -4.86 #NEA Guidelines in 01LEM/FUG + -analytic -48.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000PuO2+ +1.000Nta-3 = PuO2(Nta)-2 + log_k +7.50 #95AKR/BOU + -analytic 75.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000PuO2+2 -1.000H+ +1.000H2O = PuO2(OH)+ + log_k -5.50 #01LEM/FUG + delta_h +28.000 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -1079.866 kJ/mol + -analytic -59.46106E-2 00.00000E+0 -14.62542E+2 00.00000E+0 00.00000E+0 + ++1.000PuO2+2 -2.000H+ +2.000H2O = PuO2(OH)2 + log_k -13.20 #01LEM/FUG + -analytic -13.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000PuO2+2 -3.000H+ +3.000H2O = PuO2(OH)3- + log_k -24.00 #20GRE/GAO + -analytic -24.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000PuO2+2 -1.000H+ +1.000H4(SiO4) = PuO2(OSi(OH)3)+ + log_k -3.64 #03YUS/FED + -analytic -36.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000PuO2+2 +1.000Ox-2 = PuO2(Ox) + log_k +7.00 #95AKR/BOU + -analytic 70.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000PuO2+2 +2.000Ox-2 = PuO2(Ox)2-2 + log_k +10.50 #73POR/DEP in 95AKR/BOU + -analytic 10.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000PuO2+2 +1.000Phthalat-2 = PuO2(Phthalat) + log_k +5.76 #11GRI/COL3 + -analytic 57.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000PuO2+2 +1.000SO4-2 = PuO2(SO4) + log_k +3.38 #01LEM/FUG + delta_h +16.100 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -1715.276 kJ/mol + -analytic 62.00599E-1 00.00000E+0 -84.09616E+1 00.00000E+0 00.00000E+0 + ++1.000PuO2+ +1.000SO4-2 = PuO2(SO4)- + log_k +1.26 #20GRE/GAO + -analytic 12.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000PuO2+2 +2.000SO4-2 = PuO2(SO4)2-2 + log_k +4.40 #01LEM/FUG + delta_h +43.000 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -2597.716 kJ/mol + -analytic 11.93328E+0 00.00000E+0 -22.46046E+2 00.00000E+0 00.00000E+0 + ++1.000PuO2+2 +1.000Cl- = PuO2Cl+ + log_k +0.23 #03GUI/FAN + delta_h +4.187 #kJ/mol +# Enthalpy of formation: -984.929 kJ/mol + -analytic 96.35309E-2 00.00000E+0 -21.87022E+1 00.00000E+0 00.00000E+0 + ++1.000PuO2+2 +2.000Cl- = PuO2Cl2 + log_k -1.15 #03GUI/FAN + -analytic -11.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000PuO2+ +1.000F- = PuO2F + log_k +1.20 #In analogy to NpO2)F + -analytic 12.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000PuO2+2 +1.000F- = PuO2F+ + log_k +4.56 #01LEM/FUG + delta_h -3.654 #kJ/mol +# Enthalpy of formation: -1161.039 kJ/mol + -analytic 39.19847E-1 00.00000E+0 19.08617E+1 00.00000E+0 00.00000E+0 + ++1.000PuO2+2 +2.000F- = PuO2F2 + log_k +7.25 #01LEM/FUG + delta_h +1.206 #kJ/mol +# Enthalpy of formation: -1491.529 kJ/mol + -analytic 74.61282E-1 00.00000E+0 -62.99377E+0 00.00000E+0 00.00000E+0 + ++1.000PuO2+2 +3.000F- = PuO2F3- + log_k +9.59 #85SAW/CHA + delta_h +2.399 #kJ/mol +# Enthalpy of formation: -1825.686 kJ/mol + -analytic 10.01029E+0 00.00000E+0 -12.53085E+1 00.00000E+0 00.00000E+0 + ++1.000PuO2+2 +1.000NO3- = PuO2NO3+ + log_k +0.10 #12GRI/GAR1 (LogK selected in analogy to U (NEA recommendation), logK(UO2NO3 +)) + -analytic 10.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000PuO2+ -1.000H+ +1.000H2O = PuO2OH + log_k -11.30 #01LEM/FUG + delta_h +71.826 #kJ/mol +# Enthalpy of formation: -1124.131 kJ/mol + -analytic 12.83375E-1 00.00000E+0 -37.51733E+2 00.00000E+0 00.00000E+0 + ++1.000Ra+2 +1.000CO3-2 = Ra(CO3) + log_k +2.50 #99SCH + delta_h +4.496 #kJ/mol +# Enthalpy of formation: -1198.760 kJ/mol + -analytic 32.87665E-1 00.00000E+0 -23.48424E+1 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000Ra+2 +1.000CO3-2 = Ra(HCO3)+ + log_k +10.92 #02ILE/TWE; Uncertainty to include available data. + -analytic 10.92000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000Ra+2 +1.000H2O = Ra(OH)+ + log_k -13.49 + delta_h +60.417 #kJ/mol 85LAN/RIE +# Enthalpy of formation: -753.438 kJ/mol + -analytic -29.05396E-1 00.00000E+0 -31.55800E+2 00.00000E+0 00.00000E+0 + +-2.000H+ +1.000Ra+2 +2.000H2O = Ra(OH)2 + log_k -28.07 + delta_h +112.197 #kJ/mol +# Enthalpy of formation: -987.488 kJ/mol + -analytic -84.13929E-1 00.00000E+0 -58.60457E+2 00.00000E+0 00.00000E+0 + ++1.000Ra+2 +1.000SO4-2 = Ra(SO4) + log_k +2.76 + delta_h +5.472 #kJ/mol +# Enthalpy of formation: -1431.892 kJ/mol + -analytic 37.18653E-1 00.00000E+0 -28.58225E+1 00.00000E+0 00.00000E+0 + ++1.000Ra+2 +1.000Cl- = RaCl+ + log_k -0.10 #85LAN/RIE; Uncertainty to include available data. + delta_h +2.479 #kJ/mol +# Enthalpy of formation: -692.626 kJ/mol + -analytic 33.43022E-2 00.00000E+0 -12.94872E+1 00.00000E+0 00.00000E+0 + ++1.000Ra+2 +2.000Cl- = RaCl2 + log_k -0.10 + delta_h +0.495 #kJ/mol +# Enthalpy of formation: -861.689 kJ/mol + -analytic -13.27972E-3 00.00000E+0 -25.85565E+0 00.00000E+0 00.00000E+0 + ++1.000Ra+2 +1.000F- = RaF+ + log_k +0.48 #87BRO/WAN + -analytic 48.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Br- +1.000Rb+ = RbBr + log_k -1.24 + delta_h +13.836 #kJ/mol +# Enthalpy of formation: -358.694 kJ/mol 97SVE/SHO + -analytic 11.83963E-1 00.00000E+0 -72.27046E+1 00.00000E+0 00.00000E+0 + ++1.000Cl- +1.000Rb+ = RbCl + log_k -1.01 + delta_h +13.189 #kJ/mol +# Enthalpy of formation: -405.011 kJ/mol 97SVE/SHO + -analytic 13.00614E-1 00.00000E+0 -68.89094E+1 00.00000E+0 00.00000E+0 + ++1.000F- +1.000Rb+ = RbF + log_k +0.94 + delta_h +1.923 #kJ/mol +# Enthalpy of formation: -584.547 kJ/mol 97SVE/SHO + -analytic 12.76895E-1 00.00000E+0 -10.04453E+1 00.00000E+0 00.00000E+0 + ++1.000I- +1.000Rb+ = RbI + log_k -0.84 + delta_h +6.987 #kJ/mol +# Enthalpy of formation: -300.913 kJ/mol 97SVE/SHO + -analytic 38.40699E-2 00.00000E+0 -36.49564E+1 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000Rb+ +1.000H2O = RbOH + log_k -14.26 + delta_h +64.158 #kJ/mol +# Enthalpy of formation: -472.792 kJ/mol 97SHO/SAS2 + -analytic -30.20001E-1 00.00000E+0 -33.51206E+2 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000HS- = S-2 + log_k -17.10 #04CHI + delta_h +73.278 #kJ/mol +# Enthalpy of formation: +56.978 kJ/mol + -analytic -42.62245E-1 00.00000E+0 -38.27577E+2 00.00000E+0 00.00000E+0 + +-2.000H+ -2.000e- +2.000HS- = S2-2 + log_k -10.54 + delta_h +67.640 #kJ/mol +# Enthalpy of formation: +35.040 kJ/mol 04CHI + -analytic 13.10019E-1 00.00000E+0 -35.33083E+2 00.00000E+0 00.00000E+0 + ++2.000H+ +2.000SO3-2 -1.000H2O = S2O5-2 + log_k +12.85 #85GOL/PAR + delta_h +2.606 #kJ/mol +# Enthalpy of formation: -973.684 kJ/mol + -analytic 13.30655E+0 00.00000E+0 -13.61209E+1 00.00000E+0 00.00000E+0 + +-2.000e- +2.000SO4-2 = S2O8-2 + log_k -65.38 + delta_h +473.980 #kJ/mol +# Enthalpy of formation: -1344.700 kJ/mol 82WAG/EVA + -analytic 17.65773E+0 00.00000E+0 -24.75770E+3 00.00000E+0 00.00000E+0 + +-3.000H+ -4.000e- +3.000HS- = S3-2 + log_k -6.51 + delta_h +74.840 #kJ/mol +# Enthalpy of formation: +25.940 kJ/mol 74NAU/RYZ + -analytic 66.01405E-1 00.00000E+0 -39.09165E+2 00.00000E+0 00.00000E+0 + ++6.000H+ +2.000e- +3.000SO3-2 -3.000H2O = S3O6-2 + log_k +36.82 + delta_h -131.646 #kJ/mol +# Enthalpy of formation: -1167.336 kJ/mol 04CHI + -analytic 13.75661E+0 00.00000E+0 68.76349E+2 00.00000E+0 00.00000E+0 + +-4.000H+ -6.000e- +4.000HS- = S4-2 + log_k -3.58 + delta_h +88.210 #kJ/mol +# Enthalpy of formation: +23.010 kJ/mol 74NAU/RYZ + -analytic 11.87373E+0 00.00000E+0 -46.07529E+2 00.00000E+0 00.00000E+0 + ++12.000H+ +6.000e- +4.000SO3-2 -6.000H2O = S4O6-2 + log_k +90.80 + delta_h -414.978 #kJ/mol +# Enthalpy of formation: -1224.238 kJ/mol 04CHI + -analytic 18.09898E+0 00.00000E+0 21.67581E+3 00.00000E+0 00.00000E+0 + +-5.000H+ -8.000e- +5.000HS- = S5-2 + log_k -0.87 + delta_h +102.840 #kJ/mol +# Enthalpy of formation: +21.340 kJ/mol 74NAU/RYZ + -analytic 17.14679E+0 00.00000E+0 -53.71707E+2 00.00000E+0 00.00000E+0 + ++18.000H+ +10.000e- +5.000SO3-2 -9.000H2O = S5O6-2 + log_k +115.39 + delta_h -592.874 #kJ/mol +# Enthalpy of formation: -1175.704 kJ/mol 04CHI + -analytic 11.52293E+0 00.00000E+0 30.96797E+3 00.00000E+0 00.00000E+0 + ++2.000H+ +1.000Sb(OH)3 -2.000H2O = Sb(OH)+2 + log_k +0.74 #99LOT/OCH + -analytic 74.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000Sb(OH)3 -1.000H2O = Sb(OH)2+ + log_k +1.33 #77ANT/NEV and others recalculated + -analytic 13.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000Sb(OH)3 +1.000H2O = Sb(OH)4- + log_k -11.82 #52GAY/GAR recalculated + -analytic -11.82000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000H+ +1.000Sb(OH)5 -1.000H2O = Sb(OH)4+ + log_k -3.26 #57PIT/POU in 99LOT/OCH + -analytic -32.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000Sb(OH)5 +1.000H2O = Sb(OH)6- + log_k -2.72 #63LEF/MAR in 76BAE/MES + -analytic -27.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++3.000H+ +1.000Sb(OH)3 -3.000H2O = Sb+3 + log_k -0.73 #99LOT/OCH + -analytic -73.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-4.000H+ +12.000Sb(OH)5 +4.000H2O = Sb12(OH)64-4 + log_k +20.34 #63LEF/MAR in 76BAE/MES + -analytic 20.34000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-5.000H+ +12.000Sb(OH)5 +5.000H2O = Sb12(OH)65-5 + log_k +16.72 #63LEF/MAR in 76BAE/MES + -analytic 16.72000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-6.000H+ +12.000Sb(OH)5 +6.000H2O = Sb12(OH)66-6 + log_k +11.89 #63LEF/MAR in 76BAE/MES + -analytic 11.89000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-7.000H+ +12.000Sb(OH)5 +7.000H2O = Sb12(OH)67-7 + log_k +6.07 #63LEF/MAR in 76BAE/MES + -analytic 60.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++4.000H+ +4.000HS- +2.000Sb(OH)3 -6.000H2O = Sb2H2S4 + log_k +57.81 #88KRU + -analytic 57.81000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++3.000H+ +4.000HS- +2.000Sb(OH)3 -6.000H2O = Sb2HS4- + log_k +52.90 #88KRU + -analytic 52.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000H+ +4.000HS- +2.000Sb(OH)3 -6.000H2O = Sb2S4-2 + log_k +43.38 #88KRU + -analytic 43.38000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++3.000H+ +1.000Cl- +1.000Sb(OH)3 -3.000H2O = SbCl+2 + log_k +2.80 #70BON/WAU and others recalculated + -analytic 28.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++3.000H+ +2.000Cl- +1.000Sb(OH)3 -3.000H2O = SbCl2+ + log_k +3.27 #70BON/WAU and others recalculated + -analytic 32.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++3.000H+ +1.000F- +1.000Sb(OH)3 -3.000H2O = SbF+2 + log_k +6.37 #70BON recalculated + -analytic 63.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++3.000H+ +2.000F- +1.000Sb(OH)3 -3.000H2O = SbF2+ + log_k +12.42 #70BON recalculated + -analytic 12.42000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++3.000H+ +3.000F- +1.000Sb(OH)3 -3.000H2O = SbF3 + log_k +18.20 #70BON recalculated + -analytic 18.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000HSe- = Se-2 + log_k -14.91 + -analytic -14.91000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-2.000H+ -2.000e- +2.000HSe- = Se2-2 + log_k -4.50 #05OLI/NOL + -analytic -45.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-3.000H+ -4.000e- +3.000HSe- = Se3-2 + log_k +5.24 #05OLI/NOL + -analytic 52.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-4.000H+ -6.000e- +4.000HSe- = Se4-2 + log_k +13.38 #05OLI/NOL + -analytic 13.38000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +2.000H4(SiO4) -1.000H2O = Si2O2(OH)5- + log_k -8.50 #01FEL/CHO + -analytic -85.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-2.000H+ +2.000H4(SiO4) -1.000H2O = Si2O3(OH)4-2 + log_k -19.40 #01FEL/CHO + -analytic -19.40000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-3.000H+ +3.000H4(SiO4) -2.000H2O = Si3O5(OH)5-3 + log_k -29.40 #01FEL/CHO + -analytic -29.40000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-3.000H+ +3.000H4(SiO4) -3.000H2O = Si3O6(OH)3-3 + log_k -29.30 #01FEL/CHO + -analytic -29.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-2.000H+ +4.000H4(SiO4) -4.000H2O = Si4O6(OH)6-2 + log_k -15.60 #01FEL/CHO + -analytic -15.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-4.000H+ +4.000H4(SiO4) -3.000H2O = Si4O7(OH)6-4 + log_k -39.10 #01FEL/CHO + -analytic -39.10000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-4.000H+ +4.000H4(SiO4) -4.000H2O = Si4O8(OH)4-4 + log_k -39.20 #01FEL/CHO + -analytic -39.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-6.000H+ +6.000H4(SiO4) -9.000H2O = Si6O15-6 + log_k -61.80 #01FEL/CHO + -analytic -61.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sm+3 +1.000CO3-2 = Sm(CO3)+ + log_k +7.80 #95SPA/BRU + delta_h +23.851 #kJ/mol +# Enthalpy of formation: -1342.577 kJ/mol + -analytic 11.97852E+0 00.00000E+0 -12.45824E+2 00.00000E+0 00.00000E+0 + ++1.000Sm+3 +2.000CO3-2 = Sm(CO3)2- + log_k +12.80 #95SPA/BRU + -analytic 12.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sm+3 +3.000CO3-2 = Sm(CO3)3-3 + log_k +14.80 #05VER/VIT2 + -analytic 14.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sm+3 +1.000H2(PO4)- = Sm(H2PO4)+2 + log_k +2.35 #95SPA/BRU + -analytic 23.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sm+3 +1.000H+ +1.000CO3-2 = Sm(HCO3)+2 + log_k +12.43 #95SPA/BRU + -analytic 12.43000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sm+3 -1.000H+ +1.000H2(PO4)- = Sm(HPO4)+ + log_k -1.61 #95SPA/BRU + -analytic -16.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sm+3 -2.000H+ +2.000H2(PO4)- = Sm(HPO4)2- + log_k -5.02 #95SPA/BRU + -analytic -50.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sm+3 +1.000NO3- = Sm(NO3)+2 + log_k +0.90 #95SPA/BRU + -analytic 90.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sm+3 -1.000H+ +1.000H2O = Sm(OH)+2 + log_k -7.90 #95SPA/BRU + delta_h +48.805 #kJ/mol +# Enthalpy of formation: -928.223 kJ/mol + -analytic 65.02690E-2 00.00000E+0 -25.49263E+2 00.00000E+0 00.00000E+0 + ++1.000Sm+3 -2.000H+ +2.000H2O = Sm(OH)2+ + log_k -15.70 #07NEC/ALT2 + delta_h +101.371 #kJ/mol +# Enthalpy of formation: -1161.487 kJ/mol + -analytic 20.59437E-1 00.00000E+0 -52.94976E+2 00.00000E+0 00.00000E+0 + ++1.000Sm+3 -3.000H+ +3.000H2O = Sm(OH)3 + log_k -26.20 #07NEC/ALT2 + delta_h +160.126 #kJ/mol +# Enthalpy of formation: -1388.562 kJ/mol + -analytic 18.52871E-1 00.00000E+0 -83.63963E+2 00.00000E+0 00.00000E+0 + ++1.000Sm+3 -4.000H+ +4.000H2O = Sm(OH)4- + log_k -40.70 #07NEC/ALT2 + delta_h +232.448 #kJ/mol +# Enthalpy of formation: -1602.069 kJ/mol + -analytic 23.14152E-3 00.00000E+0 -12.14160E+3 00.00000E+0 00.00000E+0 + ++1.000Sm+3 -2.000H+ +1.000H2(PO4)- = Sm(PO4) + log_k -7.46 #95SPA/BRU + -analytic -74.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sm+3 -4.000H+ +2.000H2(PO4)- = Sm(PO4)2-3 + log_k -18.72 #95SPA/BRU + -analytic -18.72000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sm+3 +1.000SO4-2 = Sm(SO4)+ + log_k +3.50 #95SPA/BRU + delta_h +16.584 #kJ/mol +# Enthalpy of formation: -1583.954 kJ/mol + -analytic 64.05392E-1 00.00000E+0 -86.62426E+1 00.00000E+0 00.00000E+0 + ++1.000Sm+3 +2.000SO4-2 = Sm(SO4)2- + log_k +5.20 #95SPA/BRU + delta_h +24.918 #kJ/mol +# Enthalpy of formation: -2484.959 kJ/mol + -analytic 95.65446E-1 00.00000E+0 -13.01558E+2 00.00000E+0 00.00000E+0 + ++1.000Sm+3 +1.000Br- = SmBr+2 + log_k +0.23 #96FAL/REA + delta_h -1.358 #kJ/mol +# Enthalpy of formation: -813.965 kJ/mol + -analytic -79.11387E-4 00.00000E+0 70.93328E+0 00.00000E+0 00.00000E+0 + ++1.000Sm+3 +1.000Cl- = SmCl+2 + log_k +0.72 #Original data 01LUO/BYR and 07LUO/BYR + delta_h +3.583 #kJ/mol +# Enthalpy of formation: -854.695 kJ/mol + -analytic 13.47715E-1 00.00000E+0 -18.71531E+1 00.00000E+0 00.00000E+0 + ++1.000Sm+3 +1.000F- = SmF+2 + log_k +4.21 #07LUO/BYR + delta_h +7.970 #kJ/mol 04LUO/MIL +# Enthalpy of formation: -1018.578 kJ/mol + -analytic 56.06284E-1 00.00000E+0 -41.63021E+1 00.00000E+0 00.00000E+0 + ++1.000Sm+3 +2.000F- = SmF2+ + log_k +6.43 #Original data 99SCH/BYR and 04LUO/BYR + delta_h +18.850 #kJ/mol 04LUO/MIL +# Enthalpy of formation: -1343.048 kJ/mol + -analytic 97.32378E-1 00.00000E+0 -98.46041E+1 00.00000E+0 00.00000E+0 + ++1.000Sm+3 -1.000H+ +1.000H4(SiO4) = SmSiO(OH)3+2 + log_k -2.62 #Orginal data 07THA/SIN and 96JEN/CHO1 + -analytic -26.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sn+2 +1.000Cit-3 = Sn(Cit)- + log_k +8.70 #95AKR/BOU + -analytic 87.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sn+2 +2.000Cit-3 = Sn(Cit)2-4 + log_k +11.90 #95AKR/BOU + -analytic 11.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sn+2 +1.000Edta-4 = Sn(Edta)-2 + log_k +24.60 #95AKR/BOU + -analytic 24.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sn+2 +2.000H+ +1.000Edta-4 = Sn(H2Edta) + log_k +24.30 #95AKR/BOU + -analytic 24.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sn+2 +1.000H+ +1.000Edta-4 = Sn(HEdta)- + log_k +23.40 #95AKR/BOU + -analytic 23.40000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sn+2 +1.000Nta-3 = Sn(Nta)- + log_k +13.40 #95AKR/BOU + -analytic 13.40000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sn+2 -1.000H+ +1.000H2O = Sn(OH)+ + log_k -3.53 #12GAM/GAJ + delta_h +18.611 #kJ/mol +# Enthalpy of formation: -276.835 kJ/mol + -analytic -26.94928E-2 00.00000E+0 -97.21202E+1 00.00000E+0 00.00000E+0 + ++1.000Sn+2 -2.000H+ +2.000H2O = Sn(OH)2 + log_k -7.68 #12GAM/GAJ + delta_h +40.762 #kJ/mol +# Enthalpy of formation: -540.515 kJ/mol + -analytic -53.88041E-2 00.00000E+0 -21.29148E+2 00.00000E+0 00.00000E+0 + ++1.000Sn+2 -3.000H+ +3.000H2O = Sn(OH)3- + log_k -16.43 + delta_h +89.189 #kJ/mol +# Enthalpy of formation: -777.917 kJ/mol + -analytic -80.47579E-2 00.00000E+0 -46.58666E+2 00.00000E+0 00.00000E+0 + ++1.000Sn+4 -4.000H+ +4.000H2O = Sn(OH)4 + log_k +7.54 + delta_h -49.205 #kJ/mol +# Enthalpy of formation: -1224.035 kJ/mol + -analytic -10.80346E-1 00.00000E+0 25.70156E+2 00.00000E+0 00.00000E+0 + ++1.000Sn+4 -5.000H+ +5.000H2O = Sn(OH)5- + log_k -1.06 + -analytic -10.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sn+4 -6.000H+ +6.000H2O = Sn(OH)6-2 + log_k -11.13 + -analytic -11.13000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sn+2 -1.000H+ +1.000Cl- +1.000H2O = Sn(OH)Cl + log_k -3.10 #52VAN/RHO recalculated in 02HUM/BER + -analytic -31.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sn+2 +1.000Ox-2 = Sn(Ox) + log_k +6.50 #95AKR/BOU + -analytic 65.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sn+2 +2.000Ox-2 = Sn(Ox)2-2 + log_k +12.90 #95AKR/BOU + -analytic 12.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sn+2 +3.000Ox-2 = Sn(Ox)3-4 + log_k +17.10 #95AKR/BOU + -analytic 17.10000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sn+2 +1.000SO4-2 = Sn(SO4) + log_k +3.43 #12GAM/GAJ + delta_h +16.900 #kJ/mol Suggested but not selected in 12GAM/GAJ +# Enthalpy of formation: -902.057 kJ/mol + -analytic 63.90753E-1 00.00000E+0 -88.27485E+1 00.00000E+0 00.00000E+0 + ++3.000Sn+2 -4.000H+ +4.000H2O = Sn3(OH)4+2 + log_k -5.60 #12GAM/GAJ + -analytic -56.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sn+2 +1.000Br- = SnBr+ + log_k +1.33 #12GAM/GAJ + -analytic 13.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sn+2 +2.000Br- = SnBr2 + log_k +1.97 #12GAM/GAJ + -analytic 19.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sn+2 +3.000Br- = SnBr3- + log_k +1.93 #12GAM/GAJ + -analytic 19.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sn+2 +1.000Cl- = SnCl+ + log_k +1.52 #12GAM/GAJ + delta_h +12.700 #kJ/mol 12GAM/GAJ +# Enthalpy of formation: -163.997 kJ/mol + -analytic 37.44944E-1 00.00000E+0 -66.33672E+1 00.00000E+0 00.00000E+0 + ++1.000Sn+2 +2.000Cl- = SnCl2 + log_k +2.17 #12GAM/GAJ + delta_h +19.700 #kJ/mol 12GAM/GAJ +# Enthalpy of formation: -324.077 kJ/mol + -analytic 56.21292E-1 00.00000E+0 -10.29003E+2 00.00000E+0 00.00000E+0 + ++1.000Sn+2 +3.000Cl- = SnCl3- + log_k +2.13 #12GAM/GAJ + -analytic 21.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sn+2 +4.000Cl- = SnCl4-2 + log_k +2.03 #12GAM/GAJ + -analytic 20.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sn+2 +1.000F- = SnF+ + log_k +5.25 #12GAM/GAJ + delta_h -9.580 #kJ/mol +# Enthalpy of formation: -354.546 kJ/mol + -analytic 35.71656E-1 00.00000E+0 50.03983E+1 00.00000E+0 00.00000E+0 + ++1.000Sn+2 +2.000F- = SnF2 + log_k +8.89 #12GAM/GAJ + delta_h -9.969 #kJ/mol +# Enthalpy of formation: -690.285 kJ/mol + -analytic 71.43506E-1 00.00000E+0 52.07171E+1 00.00000E+0 00.00000E+0 + ++1.000Sn+2 +3.000F- = SnF3- + log_k +11.50 #12GAM/GAJ + delta_h -4.479 #kJ/mol +# Enthalpy of formation: -1020.145 kJ/mol + -analytic 10.71531E+0 00.00000E+0 23.39545E+1 00.00000E+0 00.00000E+0 + ++1.000Sn+2 -1.000H+ +1.000H2(PO4)- = SnHPO4 + log_k +2.29 #00CIA/IUL + -analytic 22.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sn+2 +1.000I- = SnI+ + log_k +1.74 #68HAI/JOH1 recalculated + -analytic 17.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sn+2 +2.000I- = SnI2 + log_k +2.69 #68HAI/JOH1 recalculated + -analytic 26.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sn+2 -2.000H+ +1.000H2(PO4)- = SnPO4- + log_k -1.56 #00CIA/IUL + -analytic -15.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000H+ +1.000SO3-2 -1.000H2O = SO2 + log_k +9.03 + delta_h +21.450 #kJ/mol +# Enthalpy of formation: -323.780 kJ/mol 85GOL/PAR + -analytic 12.78788E+0 00.00000E+0 -11.20412E+2 00.00000E+0 00.00000E+0 + ++1.000Sr+2 +1.000Cit-3 = Sr(Cit)- + log_k +4.24 #95AKR/BOU + -analytic 42.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sr+2 -1.000H+ +2.000Cit-3 +1.000H2O = Sr(Cit)2(OH)-5 + log_k -1.78 #95AKR/BOU + -analytic -17.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sr+2 +2.000Cit-3 = Sr(Cit)2-4 + log_k +4.84 #95AKR/BOU + -analytic 48.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sr+2 +1.000CO3-2 = Sr(CO3) + log_k +2.81 #84BUS/PLU + delta_h +21.796 #kJ/mol +# Enthalpy of formation: -1204.335 kJ/mol + -analytic 66.28495E-1 00.00000E+0 -11.38484E+2 00.00000E+0 00.00000E+0 + ++1.000Sr+2 +1.000Edta-4 = Sr(Edta)-2 + log_k +10.30 #95AKR/BOU + -analytic 10.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sr+2 +2.000H+ +1.000Cit-3 = Sr(H2Cit)+ + log_k +12.46 #95AKR/BOU + -analytic 12.46000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sr+2 +1.000H2(PO4)- = Sr(H2PO4)+ + log_k +0.83 #97MAR/SMI; Uncertainty to include available data. + -analytic 83.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sr+2 +1.000H+ +1.000Cit-3 = Sr(HCit) + log_k +9.00 #95AKR/BOU + -analytic 90.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sr+2 +1.000H+ +1.000CO3-2 = Sr(HCO3)+ + log_k +11.51 #84BUS/PLUS + delta_h +10.597 #kJ/mol +# Enthalpy of formation: -1215.533 kJ/mol + -analytic 13.36651E+0 00.00000E+0 -55.35199E+1 00.00000E+0 00.00000E+0 + ++1.000Sr+2 +1.000H+ +1.000Edta-4 = Sr(HEdta)- + log_k +14.70 #95AKR/BOU + -analytic 14.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sr+2 +1.000H+ +1.000Ox-2 = Sr(HOx)+ + log_k +5.80 #95AKR/BOU + -analytic 58.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sr+2 +2.000H+ +2.000Ox-2 = Sr(HOx)2 + log_k +10.80 #95AKR/BOU + -analytic 10.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sr+2 -1.000H+ +1.000H2(PO4)- = Sr(HPO4) + log_k -4.70 #97MAR/SMI; Uncertainty to include available data. + -analytic -47.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sr+2 +1.000IO3- = Sr(IO3)+ + log_k +0.33 #estimation NEA87 01/02/95 + -analytic 33.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sr+2 +2.000IO3- = Sr(IO3)2 + log_k -0.55 #estimation NEA87 01/02/95 + -analytic -55.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sr+2 +1.000NH3 = Sr(NH3)+2 + log_k -0.55 #estimation NEA87 08/02/95 + -analytic -55.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sr+2 +1.000NO3- = Sr(NO3)+ + log_k +0.60 #96FAL/REA + -analytic 60.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sr+2 +2.000NO3- = Sr(NO3)2 + log_k +0.31 #96FAL/REA + -analytic 31.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sr+2 +1.000Nta-3 = Sr(Nta)- + log_k +6.25 #95AKR/BOU + -analytic 62.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sr+2 -1.000H+ +1.000H2O = Sr(OH)+ + log_k -13.29 #76BAE/MES + delta_h +82.608 #kJ/mol +# Enthalpy of formation: -754.122 kJ/mol + -analytic 11.82300E-1 00.00000E+0 -43.14916E+2 00.00000E+0 00.00000E+0 + ++1.000Sr+2 +1.000Ox-2 = Sr(Ox) + log_k +2.54 #95AKR/BOU + -analytic 25.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sr+2 +2.000Ox-2 = Sr(Ox)2-2 + log_k +3.00 #95AKR/BOU + -analytic 30.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sr+2 -2.000H+ +1.000H2(PO4)- = Sr(PO4)- + log_k -13.56 #96BOU1 + -analytic -13.56000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sr+2 +1.000Pyrophos-4 = Sr(Pyrophos)-2 + log_k +5.40 #76SMI/MAR + -analytic 54.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sr+2 +1.000S2O3-2 = Sr(S2O3) + log_k +2.04 #76SMI/MAR + -analytic 20.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sr+2 +1.000SO4-2 = Sr(SO4) + log_k +2.30 #06BLA/IGN + delta_h +7.029 #kJ/mol 06BLA/IGN +# Enthalpy of formation: -1453.211 kJ/mol + -analytic 35.31428E-1 00.00000E+0 -36.71502E+1 00.00000E+0 00.00000E+0 + ++2.000Sr+2 -1.000H+ +1.000Cit-3 +1.000H2O = Sr2(Cit)(OH) + log_k +0.38 #95AKR/BOU + -analytic 38.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000Sr+2 +1.000UO2+2 +3.000CO3-2 = Sr2UO2(CO3)3 + log_k +29.70 #20GRE/GAO + -analytic 29.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sr+2 +1.000B(OH)4- = SrB(OH)4+ + log_k +1.55 #80BAS + -analytic 15.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sr+2 +1.000Cl- = SrCl+ + log_k +0.23 #96BOU1 + delta_h +4.926 #kJ/mol +# Enthalpy of formation: -713.054 kJ/mol + -analytic 10.92998E-1 00.00000E+0 -25.73029E+1 00.00000E+0 00.00000E+0 + ++1.000Sr+2 +1.000F- = SrF+ + log_k +0.30 #96BOU + delta_h +16.740 #kJ/mol 96BOU +# Enthalpy of formation: -869.510 kJ/mol + -analytic 32.32722E-1 00.00000E+0 -87.43911E+1 00.00000E+0 00.00000E+0 + ++1.000Sr+2 +2.000F- = SrF2 + log_k +2.02 #96FAL/REA + -analytic 20.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sr+2 +1.000I- = SrI+ + log_k +0.14 #estimation NEA87 01/02/95 + -analytic 14.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sr+2 +2.000I- = SrI2 + log_k -0.04 #estimation NEA87 01/02/95 + -analytic -40.00000E-3 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Sr+2 +1.000UO2+2 +3.000CO3-2 = SrUO2(CO3)3-2 + log_k +25.90 #20GRE/GAO + -analytic 25.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000TcO(OH)2 +2.000H+ -2.000H2O = Tc2O2(OH)2+2 + log_k +12.99 #20GRE/GAO + -analytic 12.99000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000TcO(OH)2 +2.000H+ +1.000CO3-2 -1.000H2O = TcCO3(OH)2 + log_k +19.25 #99RAR/RAN + -analytic 19.25000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000TcO(OH)2 +1.000H+ +1.000CO3-2 = TcCO3(OH)3- + log_k +10.95 #99RAR/RAN + -analytic 10.95000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000TcO(OH)2 +1.000H+ -1.000H2O +1.000Acetate- = TcO(OH)(Acetate) + log_k +5.55 #11RIC/GRI + -analytic 55.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000TcO(OH)2 +1.000H+ +1.000Nta-3 -1.000H2O = TcO(OH)(Nta)-2 + log_k +13.30 #95AKR/BOU + -analytic 13.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000TcO(OH)2 +1.000H+ +2.000Nta-3 -1.000H2O = TcO(OH)(Nta)2-5 + log_k +11.70 #95AKR/BOU + -analytic 11.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000TcO(OH)2 +1.000Cit-3 = TcO(OH)2Cit-3 + log_k +2.80 #13WAL/KAR + -analytic 28.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000TcO(OH)2 -1.000H+ +1.000H2O = TcO(OH)3- + log_k -10.92 #20GRE/GAO + delta_h +39.030 #kJ/mol 97NGU/LAN +# Enthalpy of formation: -996.043 kJ/mol + -analytic -40.82238E-1 00.00000E+0 -20.38679E+2 00.00000E+0 00.00000E+0 + ++1.000TcO(OH)2 +2.000H+ +1.000Ox-2 -2.000H2O = TcO(Ox) + log_k +9.80 #06XIA/HES + -analytic 98.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000TcO(OH)2 +2.000H+ +2.000Ox-2 -2.000H2O = TcO(Ox)2-2 + log_k +13.66 #06XIA/HES + -analytic 13.66000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 +1.000Acetate- = Th(Acetate)+3 + log_k +5.24 #11RIC/GRI + -analytic 52.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 +2.000Acetate- = Th(Acetate)2+2 + log_k +9.44 #11RIC/GRI + -analytic 94.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 +3.000Acetate- = Th(Acetate)3+ + log_k +12.56 #11RIC/GRI + -analytic 12.56000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 +4.000Acetate- = Th(Acetate)4 + log_k +14.38 #11RIC/GRI + -analytic 14.38000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 +5.000Acetate- = Th(Acetate)5- + log_k +15.37 #11RIC/GRI + -analytic 15.37000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 +1.000Cit-3 = Th(Cit)+ + log_k +14.13 #87RAY/DUF + -analytic 14.13000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 +2.000Cit-3 = Th(Cit)2-2 + log_k +24.29 #87RAY/DUF + -analytic 24.29000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 +5.000CO3-2 = Th(CO3)5-6 + log_k +31.00 #09RAN/FUG + -analytic 31.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 +1.000Edta-4 = Th(Edta) + log_k +26.95 #95AKR/BOU + -analytic 26.95000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 +1.000H2(PO4)- = Th(H2PO4)+3 + log_k +5.59 #09RAN/FUG + -analytic 55.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 +2.000H2(PO4)- = Th(H2PO4)2+2 + log_k +10.48 #09RAN/FUG + -analytic 10.48000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 +1.000H+ +2.000H2(PO4)- = Th(H3PO4)(H2PO4)+3 + log_k +9.70 #09RAN/FUG + -analytic 97.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 +1.000H+ +1.000H2(PO4)- = Th(H3PO4)+4 + log_k +4.03 #09RAN/FUG + -analytic 40.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 +1.000H+ +1.000Edta-4 = Th(HEdta)+ + log_k +28.70 #95AKR/BOU + -analytic 28.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 +1.000H+ +1.000Ox-2 = Th(HOx)+3 + log_k +11.00 #95AKR/BOU + -analytic 11.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 +2.000H+ +2.000Ox-2 = Th(HOx)2+2 + log_k +18.13 #95AKR/BOU + -analytic 18.13000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 +4.000H+ +4.000Ox-2 = Th(HOx)4 + log_k +24.30 #95AKR/BOU + -analytic 24.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 +1.000Malonate-2 = Th(Malonate)+2 + log_k +9.32 #13GRI/CAM + -analytic 93.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 +2.000Malonate-2 = Th(Malonate)2 + log_k +16.07 #13GRI/CAM + -analytic 16.07000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 +3.000Malonate-2 = Th(Malonate)3-2 + log_k +19.63 #13GRI/CAM + -analytic 19.63000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 +1.000NO3- = Th(NO3)+3 + log_k +1.30 #09RAN/FUG + -analytic 13.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 +2.000NO3- = Th(NO3)2+2 + log_k +2.30 #09RAN/FUG + -analytic 23.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 +1.000Nta-3 = Th(Nta)+ + log_k +19.73 #16BON/AUP + -analytic 19.73000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 -1.000H+ +4.000CO3-2 +1.000H2O = Th(OH)(CO3)4-5 + log_k +21.60 #09RAN/FUG + -analytic 21.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 -1.000H+ +1.000Edta-4 +1.000H2O = Th(OH)(Edta)- + log_k +19.50 #95AKR/BOU + -analytic 19.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 -1.000H+ +1.000H2O = Th(OH)+3 + log_k -2.50 #09RAN/FUG + delta_h +44.200 #kJ/mol 09RAN/FUG +# Enthalpy of formation: -1010.330 kJ/mol + -analytic 52.43508E-1 00.00000E+0 -23.08727E+2 00.00000E+0 00.00000E+0 + ++1.000Th+4 -2.000H+ +1.000CO3-2 +2.000H2O = Th(OH)2(CO3) + log_k +2.50 #09RAN/FUG + -analytic 25.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 -2.000H+ +2.000CO3-2 +2.000H2O = Th(OH)2(CO3)2-2 + log_k +8.80 #09RAN/FUG + -analytic 88.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 -2.000H+ +2.000H2O = Th(OH)2+2 + log_k -6.20 #09RAN/FUG + delta_h +85.700 #kJ/mol 09RAN/FUG +# Enthalpy of formation: -1254.660 kJ/mol + -analytic 88.13996E-1 00.00000E+0 -44.76423E+2 00.00000E+0 00.00000E+0 + ++1.000Th+4 -2.000H+ +1.000Edta-4 +2.000H2O = Th(OH)2Edta-2 + log_k +11.50 #03XIA/FEL + -analytic 11.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 -3.000H+ +1.000CO3-2 +3.000H2O = Th(OH)3(CO3)- + log_k -3.70 #09RAN/FUG + -analytic -37.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 -3.000H+ +2.000HGlu- +3.000H2O = Th(OH)3(HGlu)2- + log_k -4.90 #Analogy with An(IV)-ISA + -analytic -49.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 -3.000H+ +2.000HIsa- +3.000H2O = Th(OH)3(HIsa)2- + log_k -4.90 #09RAI/YUI + -analytic -49.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 -3.000H+ +3.000H2O = Th(OH)3+ + log_k -11.00 #10GRI/RIB + delta_h +125.623 #kJ/mol +# Enthalpy of formation: -1500.566 kJ/mol + -analytic 11.00820E+0 00.00000E+0 -65.61746E+2 00.00000E+0 00.00000E+0 + ++1.000Th+4 -3.000H+ +1.000Edta-4 +3.000H2O = Th(OH)3Edta-3 + log_k -4.00 #03XIA/FEL + -analytic -40.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 -4.000H+ +4.000H2O = Th(OH)4 + log_k -17.40 #09RAN/FUG + delta_h +152.688 #kJ/mol +# Enthalpy of formation: -1759.331 kJ/mol + -analytic 93.49789E-1 00.00000E+0 -79.75450E+2 00.00000E+0 00.00000E+0 + ++1.000Th+4 -4.000H+ +1.000CO3-2 +4.000H2O = Th(OH)4(CO3)-2 + log_k -15.60 #09RAN/FUG + -analytic -15.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 -4.000H+ +1.000HGlu- +4.000H2O = Th(OH)4(HGlu)- + log_k -14.70 #Analogy with An(IV)-ISA + -analytic -14.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 -4.000H+ +2.000HGlu- +4.000H2O = Th(OH)4(HGlu)2-2 + log_k -12.50 #Analogy with An(IV)-ISA + -analytic -12.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 -4.000H+ +1.000HIsa- +4.000H2O = Th(OH)4(HIsa)- + log_k -14.70 #Reevaluated from 09RAI/YUI + -analytic -14.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 -4.000H+ +2.000HIsa- +4.000H2O = Th(OH)4(HIsa)2-2 + log_k -12.50 #Reevaluated from 09RAI/YUI + -analytic -12.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 +1.000Ox-2 = Th(Ox)+2 + log_k +9.70 #08SAS/TAK; 09KOB/SAS + -analytic 97.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 +2.000Ox-2 = Th(Ox)2 + log_k +16.00 #08SAS/TAK; 09KOB/SAS + -analytic 16.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 +3.000Ox-2 = Th(Ox)3-2 + log_k +22.20 #08SAS/TAK; 09KOB/SAS + -analytic 22.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 +1.000SO4-2 = Th(SO4)+2 + log_k +6.17 #09RAN/FUG + delta_h +20.920 #kJ/mol 09RAN/FUG +# Enthalpy of formation: -1657.120 kJ/mol + -analytic 98.35027E-1 00.00000E+0 -10.92728E+2 00.00000E+0 00.00000E+0 + ++1.000Th+4 +2.000SO4-2 = Th(SO4)2 + log_k +9.69 #09RAN/FUG + delta_h +40.380 #kJ/mol 09RAN/FUG +# Enthalpy of formation: -2547.000 kJ/mol + -analytic 16.76427E+0 00.00000E+0 -21.09194E+2 00.00000E+0 00.00000E+0 + ++1.000Th+4 +3.000SO4-2 = Th(SO4)3-2 + log_k +10.75 #09RAN/FUG + -analytic 10.75000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 +1.000Succinat-2 = Th(Succinat)+2 + log_k +8.49 #13GRI/CAM + -analytic 84.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 +2.000Succinat-2 = Th(Succinat)2 + log_k +12.92 #13GRI/CAM + -analytic 12.92000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 +3.000Succinat-2 = Th(Succinat)3-2 + log_k +16.62 #13GRI/CAM + -analytic 16.62000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000Th+4 -2.000H+ +2.000H2O = Th2(OH)2+6 + log_k -5.90 #09RAN/FUG + delta_h +58.300 #kJ/mol 09RAN/FUG +# Enthalpy of formation: -2050.760 kJ/mol + -analytic 43.13722E-1 00.00000E+0 -30.45221E+2 00.00000E+0 00.00000E+0 + ++2.000Th+4 -3.000H+ +3.000H2O = Th2(OH)3+5 + log_k -6.80 #09RAN/FUG + -analytic -68.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++4.000Th+4 -12.000H+ +12.000H2O = Th4(OH)12+4 + log_k -26.60 #09RAN/FUG + -analytic -26.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++4.000Th+4 -8.000H+ +8.000H2O = Th4(OH)8+8 + log_k -20.40 #09RAN/FUG + delta_h +243.000 #kJ/mol 09RAN/FUG +# Enthalpy of formation: -5118.440 kJ/mol + -analytic 22.17177E+0 00.00000E+0 -12.69277E+3 00.00000E+0 00.00000E+0 + ++6.000Th+4 -14.000H+ +14.000H2O = Th6(OH)14+10 + log_k -36.80 #09RAN/FUG + -analytic -36.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++6.000Th+4 -15.000H+ +15.000H2O = Th6(OH)15+9 + log_k -36.80 #09RAN/FUG + delta_h +472.800 #kJ/mol 09RAN/FUG +# Enthalpy of formation: -8426.850 kJ/mol + -analytic 46.03100E+0 00.00000E+0 -24.69606E+3 00.00000E+0 00.00000E+0 + ++1.000Th+4 +1.000Cl- = ThCl+3 + log_k +1.70 #09RAN/FUG + -analytic 17.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 +1.000F- = ThF+3 + log_k +8.87 #09RAN/FUG + delta_h -0.400 #kJ/mol 09RAN/FUG +# Enthalpy of formation: -1104.450 kJ/mol + -analytic 87.99923E-1 00.00000E+0 20.89346E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 +2.000F- = ThF2+2 + log_k +15.63 #09RAN/FUG + delta_h -3.300 #kJ/mol 09RAN/FUG +# Enthalpy of formation: -1442.700 kJ/mol + -analytic 15.05186E+0 00.00000E+0 17.23710E+1 00.00000E+0 00.00000E+0 + ++1.000Th+4 +3.000F- = ThF3+ + log_k +20.67 #09RAN/FUG + -analytic 20.67000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Th+4 +4.000F- = ThF4 + log_k +25.58 #09RAN/FUG + -analytic 25.58000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000U+4 +1.000Acetate- = U(Acetate)+3 + log_k +5.64 #12GRI/GAR2 + -analytic 56.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000U+4 +2.000Acetate- = U(Acetate)2+2 + log_k +9.81 #12GRI/GAR2 + -analytic 98.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000U+4 +4.000CO3-2 = U(CO3)4-4 + log_k +35.12 #03GUI/FAN + -analytic 35.12000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000U+4 +5.000CO3-2 = U(CO3)5-6 + log_k +34.00 #03GUI/FAN + delta_h -20.000 #kJ/mol 03GUI/FAN +# Enthalpy of formation: -3987.350 kJ/mol + -analytic 30.49615E+0 00.00000E+0 10.44673E+2 00.00000E+0 00.00000E+0 + ++1.000U+4 +1.000Edta-4 = U(Edta) + log_k +29.50 #05HUM/AND + -analytic 29.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000U+4 +1.000NO3- = U(NO3)+3 + log_k +1.47 #92GRE/FUG + -analytic 14.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000U+4 +2.000NO3- = U(NO3)2+2 + log_k +2.30 #92GRE/FUG + -analytic 23.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000U+4 +1.000Nta-3 = U(Nta)+ + log_k +20.00 #95AKR/BOU + -analytic 20.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000U+4 -1.000H+ +1.000Edta-4 +1.000H2O = U(OH)(Edta)- + log_k +22.70 #23ROD/COL + -analytic 22.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000U+4 -1.000H+ +1.000H2O = U(OH)+3 + log_k -0.54 #20GRE/GAO + delta_h +46.910 #kJ/mol +# Enthalpy of formation: -830.119 kJ/mol + -analytic 76.78279E-1 00.00000E+0 -24.50280E+2 00.00000E+0 00.00000E+0 + ++1.000U+4 -2.000H+ +2.000CO3-2 +2.000H2O = U(OH)2(CO3)2-2 + log_k +14.36 #98RAI/HES + -analytic 14.36000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000U+4 -2.000H+ +1.000Edta-4 +2.000H2O = U(OH)2(Edta)-2 + log_k +16.68 #23ROD/COL + -analytic 16.68000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000U+4 -2.000H+ +2.000H2O = U(OH)2+2 + log_k -1.90 #20GRE/GAO + delta_h +59.014 #kJ/mol +# Enthalpy of formation: -1103.845 kJ/mol + -analytic 84.38809E-1 00.00000E+0 -30.82516E+2 00.00000E+0 00.00000E+0 + ++1.000U+4 -3.000H+ +1.000Edta-4 +3.000H2O = U(OH)3(Edta)-3 + log_k +7.06 #23ROD/COL + -analytic 70.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000U+4 -3.000H+ +3.000H2O = U(OH)3+ + log_k -5.20 #20GRE/GAO + delta_h +89.407 #kJ/mol +# Enthalpy of formation: -1359.281 kJ/mol + -analytic 10.46343E+0 00.00000E+0 -46.70053E+2 00.00000E+0 00.00000E+0 + ++1.000U+4 -4.000H+ +4.000H2O = U(OH)4 + log_k -10.00 #03GUI/FAN + delta_h +109.870 #kJ/mol +# Enthalpy of formation: -1624.649 kJ/mol + -analytic 92.48398E-1 00.00000E+0 -57.38910E+2 00.00000E+0 00.00000E+0 + ++1.000U+4 -4.000H+ +1.000HGlu- +4.000H2O = U(OH)4(HGlu)- + log_k -7.60 #Analogy with An(IV)-ISA + -analytic -76.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000U+4 -4.000H+ +2.000HGlu- +4.000H2O = U(OH)4(HGlu)2-2 + log_k -5.40 #Analogy with An(IV)-ISA + -analytic -54.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000U+4 -4.000H+ +1.000HIsa- +4.000H2O = U(OH)4(HIsa)- + log_k -7.60 #19KOB/SAS + -analytic -76.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000U+4 -4.000H+ +2.000HIsa- +4.000H2O = U(OH)4(HIsa)2-2 + log_k -5.40 #19KOB/SAS + -analytic -54.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000U+4 +2.000Ox-2 = U(Ox)2 + log_k +18.63 #12GRI/GAR2 + -analytic 18.63000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000U+4 +3.000Ox-2 = U(Ox)3-2 + log_k +24.19 #12GRI/GAR2 + -analytic 24.19000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000U+4 +1.000SO4-2 = U(SO4)+2 + log_k +6.58 #92GRE/FUG + delta_h +8.000 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -1492.540 kJ/mol + -analytic 79.81540E-1 00.00000E+0 -41.78691E+1 00.00000E+0 00.00000E+0 + ++1.000U+4 +2.000SO4-2 = U(SO4)2 + log_k +10.51 #92GRE/FUG + delta_h +32.700 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -2377.180 kJ/mol + -analytic 16.23879E+0 00.00000E+0 -17.08040E+2 00.00000E+0 00.00000E+0 + ++1.000U+4 +1.000Br- = UBr+3 + log_k +1.46 #92GRE/FUG + -analytic 14.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000U+4 +1.000Cl- = UCl+3 + log_k +1.72 #92GRE/FUG + delta_h -19.000 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -777.280 kJ/mol + -analytic -16.08657E-1 00.00000E+0 99.24391E+1 00.00000E+0 00.00000E+0 + ++1.000U+4 +1.000F- = UF+3 + log_k +9.42 #03GUI/FAN + delta_h -5.600 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -932.150 kJ/mol + -analytic 84.38922E-1 00.00000E+0 29.25084E+1 00.00000E+0 00.00000E+0 + ++1.000U+4 +2.000F- = UF2+2 + log_k +16.56 #03GUI/FAN + delta_h -3.500 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -1265.400 kJ/mol + -analytic 15.94683E+0 00.00000E+0 18.28177E+1 00.00000E+0 00.00000E+0 + ++1.000U+4 +3.000F- = UF3+ + log_k +21.89 #03GUI/FAN + delta_h +0.500 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -1596.750 kJ/mol + -analytic 21.97760E+0 00.00000E+0 -26.11682E+0 00.00000E+0 00.00000E+0 + ++1.000U+4 +4.000F- = UF4 + log_k +26.34 #03GUI/FAN + delta_h -8.430 #kJ/mol +# Enthalpy of formation: -1941.028 kJ/mol + -analytic 24.86313E+0 00.00000E+0 44.03296E+1 00.00000E+0 00.00000E+0 + ++1.000U+4 +5.000F- = UF5- + log_k +27.73 #03GUI/FAN + delta_h -11.636 #kJ/mol +# Enthalpy of formation: -2279.584 kJ/mol + -analytic 25.69146E+0 00.00000E+0 60.77906E+1 00.00000E+0 00.00000E+0 + ++1.000U+4 +6.000F- = UF6-2 + log_k +29.80 #03GUI/FAN + -analytic 29.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000U+4 +1.000I- = UI+3 + log_k +1.25 #92GRE/FUG + -analytic 12.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +1.000Acetate- = UO2(Acetate)+ + log_k +3.02 #11RIC/GRI + delta_h -15.894 #kJ/mol +# Enthalpy of formation: -1520.904 kJ/mol + -analytic 23.54907E-2 00.00000E+0 83.02014E+1 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +2.000Acetate- = UO2(Acetate)2 + log_k +5.20 #11RIC/GRI + delta_h -34.940 #kJ/mol +# Enthalpy of formation: -2025.960 kJ/mol + -analytic -92.12252E-2 00.00000E+0 18.25043E+2 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +3.000Acetate- = UO2(Acetate)3- + log_k +7.03 #11RIC/GRI + delta_h -65.460 #kJ/mol +# Enthalpy of formation: -2542.491 kJ/mol + -analytic -44.38100E-1 00.00000E+0 34.19214E+2 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +1.000Cit-3 = UO2(Cit)- + log_k +8.96 #05HUM/AND + -analytic 89.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +1.000CO3-2 = UO2(CO3) + log_k +9.94 #03GUI/FAN + delta_h +5.000 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -1689.230 kJ/mol + -analytic 10.81596E+0 00.00000E+0 -26.11682E+1 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +2.000CO3-2 = UO2(CO3)2-2 + log_k +16.61 #03GUI/FAN + delta_h +18.500 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -2350.960 kJ/mol + -analytic 19.85106E+0 00.00000E+0 -96.63223E+1 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +3.000CO3-2 = UO2(CO3)3-4 + log_k +21.84 #03GUI/FAN + delta_h -39.200 #kJ/mol 03GUI/FAN +# Enthalpy of formation: -3083.890 kJ/mol + -analytic 14.97245E+0 00.00000E+0 20.47559E+2 00.00000E+0 00.00000E+0 + ++1.000UO2+ +3.000CO3-2 = UO2(CO3)3-5 + log_k +6.95 #03GUI/FAN + -analytic 69.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +1.000Edta-4 = UO2(Edta)-2 + log_k +13.70 #05HUM/AND + -analytic 13.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +2.000H+ +1.000AsO4-3 = UO2(H2AsO4)+ + log_k +21.96 #03GUI/FAN + -analytic 21.96000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +4.000H+ +2.000AsO4-3 = UO2(H2AsO4)2 + log_k +41.53 #03GUI/FAN + -analytic 41.53000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +1.000H+ +2.000H2(PO4)- = UO2(H2PO4)(H3PO4)+ + log_k +5.93 #92GRE/FUG + -analytic 59.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +1.000H2(PO4)- = UO2(H2PO4)+ + log_k +3.26 #92GRE/FUG + delta_h -15.340 #kJ/mol +# Enthalpy of formation: -2336.940 kJ/mol + -analytic 57.25474E-2 00.00000E+0 80.12640E+1 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +2.000H2(PO4)- = UO2(H2PO4)2 + log_k +4.92 #92GRE/FUG + delta_h -51.871 #kJ/mol +# Enthalpy of formation: -3676.070 kJ/mol + -analytic -41.67409E-1 00.00000E+0 27.09411E+2 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +1.000H+ +1.000H2(PO4)- = UO2(H3PO4)+2 + log_k +2.90 #92GRE/FUG + -analytic 29.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +1.000H+ +1.000AsO4-3 = UO2(HAsO4) + log_k +18.76 #03GUI/FAN + -analytic 18.76000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +1.000H+ +1.000Cit-3 = UO2(HCit) + log_k +11.36 #05HUM/AND + -analytic 11.36000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +1.000H+ +1.000Edta-4 = UO2(HEdta)- + log_k +19.61 #05HUM/AND + -analytic 19.61000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +1.000HGlu- = UO2(HGlu)+ + log_k +2.59 #09ZHA/HEL + -analytic 25.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +1.000HIsa- = UO2(HIsa)+ + log_k +3.70 #04RAO/GAR + -analytic 37.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +2.000HIsa- = UO2(HIsa)2 + log_k +6.60 #04RAO/GAR + -analytic 66.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +3.000HIsa- = UO2(HIsa)3- + log_k +8.50 #04RAO/GAR + -analytic 85.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +1.000H+ +1.000Nta-3 = UO2(HNta) + log_k +14.50 #06DES/GIA + -analytic 14.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 -1.000H+ +1.000H2(PO4)- = UO2(HPO4) + log_k +0.03 #92GRE/FUG + delta_h +2.783 #kJ/mol +# Enthalpy of formation: -2318.816 kJ/mol + -analytic 51.75607E-2 00.00000E+0 -14.53662E+1 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +2.000H+ +2.000SeO3-2 = UO2(HSeO3)2 + log_k +22.23 #20GRE/GAO + -analytic 22.23000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 -12.000H+ -12.000e- +2.000I- +6.000H2O = UO2(IO3)2 + log_k -219.54 #92GRE/FUG + -analytic -21.95400E+1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +1.000NO3- = UO2(NO3)+ + log_k -0.19 #20GRE/GAO + delta_h +20.900 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -1204.950 kJ/mol + -analytic 34.71523E-1 00.00000E+0 -10.91683E+2 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +1.000Nta-3 = UO2(Nta)- + log_k +10.15 #06DES/GIA + -analytic 10.15000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 -1.000H+ +1.000HGlu- +1.000H2O = UO2(OH)(HGlu) + log_k +0.20 #09ZHA/HEL + -analytic 20.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 -1.000H+ +1.000Ox-2 +1.000H2O = UO2(OH)(Ox)- + log_k +0.63 #56GRI/PTI + -analytic 63.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 -1.000H+ +1.000H2O = UO2(OH)+ + log_k -5.25 #03GUI/FAN + delta_h +43.300 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -1261.530 kJ/mol + -analytic 23.35834E-1 00.00000E+0 -22.61717E+2 00.00000E+0 00.00000E+0 + ++1.000UO2+2 -2.000H+ +2.000H2O = UO2(OH)2 + log_k -12.15 #03GUI/FAN + delta_h +76.821 #kJ/mol +# Enthalpy of formation: -1513.839 kJ/mol + -analytic 13.08461E-1 00.00000E+0 -40.12640E+2 00.00000E+0 00.00000E+0 + ++1.000UO2+2 -3.000H+ +3.000H2O = UO2(OH)3- + log_k -20.25 #03GUI/FAN + delta_h +113.757 #kJ/mol +# Enthalpy of formation: -1762.732 kJ/mol + -analytic -32.06291E-2 00.00000E+0 -59.41942E+2 00.00000E+0 00.00000E+0 + ++1.000UO2+2 -3.000H+ +2.000HIsa- +3.000H2O = UO2(OH)3(HIsa)2-3 + log_k -14.50 #19KOB/SAS + -analytic -14.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 -4.000H+ +4.000H2O = UO2(OH)4-2 + log_k -32.40 #03GUI/FAN + delta_h +164.152 #kJ/mol +# Enthalpy of formation: -1998.167 kJ/mol + -analytic -36.41804E-1 00.00000E+0 -85.74256E+2 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +1.000Ox-2 = UO2(Ox) + log_k +7.13 #05HUM/AND + delta_h +25.360 #kJ/mol +# Enthalpy of formation: -1824.300 kJ/mol 05HUM/AND + -analytic 11.57288E+0 00.00000E+0 -13.24645E+2 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +2.000Ox-2 = UO2(Ox)2-2 + log_k +11.65 #05HUM/AND + -analytic 11.65000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +3.000Ox-2 = UO2(Ox)3-4 + log_k +13.80 #05HUM/AND + -analytic 13.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +1.000Phthalat-2 = UO2(Phthalat) + log_k +5.56 #11GRI/COL2 + -analytic 55.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 -2.000H+ +1.000H2(PO4)- = UO2(PO4)- + log_k -8.55 #20GRE/GAO + -analytic -85.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +1.000S2O3-2 = UO2(S2O3) + log_k +2.80 #92GRE/FUG + -analytic 28.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +1.000SeO4-2 = UO2(SeO4) + log_k +2.93 #20GRE/GAO + delta_h +20.000 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -1602.500 kJ/mol + -analytic 64.33850E-1 00.00000E+0 -10.44673E+2 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +2.000SeO4-2 = UO2(SeO4)2-2 + log_k +4.03 #20GRE/GAO + delta_h +31.000 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -2195.000 kJ/mol + -analytic 94.60967E-1 00.00000E+0 -16.19243E+2 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +1.000SO3-2 = UO2(SO3) + log_k +6.60 #92GRE/FUG + -analytic 66.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +1.000SO4-2 = UO2(SO4) + log_k +3.15 #20GRE/GAO + delta_h +19.500 #kJ/mol 03GUI/FAN +# Enthalpy of formation: -1908.840 kJ/mol + -analytic 65.66253E-1 00.00000E+0 -10.18556E+2 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +2.000SO4-2 = UO2(SO4)2-2 + log_k +4.14 #20GRE/GAO + delta_h +35.100 #kJ/mol 03GUI/FAN +# Enthalpy of formation: -2802.580 kJ/mol + -analytic 10.28926E+0 00.00000E+0 -18.33401E+2 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +3.000SO4-2 = UO2(SO4)3-4 + log_k +3.02 #03GUI/FAN + -analytic 30.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +1.000Succinat-2 = UO2(Succinat) + log_k +5.28 #13GRI/CAM + -analytic 52.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +1.000Br- = UO2Br+ + log_k +0.22 #92GRE/FUG + -analytic 22.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +1.000Cl- = UO2Cl+ + log_k +0.17 #92GRE/FUG + delta_h +8.000 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -1178.080 kJ/mol + -analytic 15.71540E-1 00.00000E+0 -41.78691E+1 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +2.000Cl- = UO2Cl2 + log_k -1.10 #92GRE/FUG + delta_h +15.000 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -1338.160 kJ/mol + -analytic 15.27887E-1 00.00000E+0 -78.35046E+1 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +1.000CO3-2 +1.000F- = UO2CO3F- + log_k +13.70 #03GUI/FAN + -analytic 13.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +1.000CO3-2 +2.000F- = UO2CO3F2-2 + log_k +15.57 #03GUI/FAN + -analytic 15.57000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +1.000CO3-2 +3.000F- = UO2CO3F3-3 + log_k +16.38 #03GUI/FAN + -analytic 16.38000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +1.000F- = UO2F+ + log_k +5.16 #03GUI/FAN + delta_h -0.540 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -1354.890 kJ/mol + -analytic 50.65396E-1 00.00000E+0 28.20616E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +2.000F- = UO2F2 + log_k +8.83 #03GUI/FAN + delta_h -1.340 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -1691.040 kJ/mol + -analytic 85.95242E-1 00.00000E+0 69.99307E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +3.000F- = UO2F3- + log_k +10.90 #03GUI/FAN + delta_h -1.180 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -2026.230 kJ/mol + -analytic 10.69327E+0 00.00000E+0 61.63569E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +4.000F- = UO2F4-2 + log_k +11.84 #03GUI/FAN + delta_h -2.120 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -2362.520 kJ/mol + -analytic 11.46859E+0 00.00000E+0 11.07353E+1 00.00000E+0 00.00000E+0 + ++1.000UO2+2 +1.000H+ +1.000SeO3-2 = UO2HSeO3+ + log_k +11.63 #20GRE/GAO + -analytic 11.63000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000UO2+2 -6.000H+ -6.000e- +1.000I- +3.000H2O = UO2IO3+ + log_k -109.56 #92GRE/FUG + delta_h +704.370 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -1228.900 kJ/mol + -analytic 13.84033E+0 00.00000E+0 -36.79181E+3 00.00000E+0 00.00000E+0 + ++1.000UO2+2 -1.000H+ +1.000H4(SiO4) = UO2SiO(OH)3+ + log_k -1.88 #20GRE/GAO + delta_h +40.000 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -2440.194 kJ/mol + -analytic 51.27699E-1 00.00000E+0 -20.89346E+2 00.00000E+0 00.00000E+0 + ++1.000U+4 +1.000Ox-2 = UOx+2 + log_k +10.67 #12GRI/GAR2 + -analytic 10.67000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000Zn+2 +1.000SeO4-2 = Zn(SeO4) + log_k +2.16 #05OLI/NOL + delta_h +4.600 #kJ/mol 05OLI/NOL +# Enthalpy of formation: -752.290 kJ/mol + -analytic 29.65885E-1 00.00000E+0 -24.02747E+1 00.00000E+0 00.00000E+0 + ++4.000CO3-2 +1.000Zr+4 = Zr(CO3)4-4 + log_k +42.90 #05BRO/CUR + -analytic 42.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000NO3- +1.000Zr+4 = Zr(NO3)2+2 + log_k +2.64 #05BRO/CUR + -analytic 26.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-1.000H+ +1.000Zr+4 +1.000H2O = Zr(OH)+3 + log_k +0.32 #05BRO/CUR + -analytic 32.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-2.000H+ +1.000Zr+4 +2.000H2O = Zr(OH)2+2 + log_k +0.98 #05BRO/CUR + -analytic 98.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-4.000H+ +1.000Zr+4 +4.000H2O = Zr(OH)4 + log_k -2.19 #05BRO/CUR + -analytic -21.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-6.000H+ +1.000Zr+4 +6.000H2O = Zr(OH)6-2 + log_k -29.00 #05BRO/CUR + -analytic -29.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000SO4-2 +1.000Zr+4 = Zr(SO4)2 + log_k +11.54 #05BRO/CUR + delta_h +67.380 #kJ/mol +# Enthalpy of formation: -2359.800 kJ/mol 05BRO/CUR + -analytic 23.34447E+0 00.00000E+0 -35.19503E+2 00.00000E+0 00.00000E+0 + ++3.000SO4-2 +1.000Zr+4 = Zr(SO4)3-2 + log_k +14.30 #05BRO/CUR + -analytic 14.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-4.000H+ +3.000Zr+4 +4.000H2O = Zr3(OH)4+8 + log_k +0.40 #05BRO/CUR + delta_h -1.980 #kJ/mol +# Enthalpy of formation: -2970.800 kJ/mol 05BRO/CUR + -analytic 53.11889E-3 00.00000E+0 10.34226E+1 00.00000E+0 00.00000E+0 + +-15.000H+ +4.000Zr+4 +15.000H2O = Zr4(OH)15+ + log_k +12.58 #05BRO/CUR + -analytic 12.58000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +-16.000H+ +4.000Zr+4 +16.000H2O = Zr4(OH)16 + log_k +8.39 #05BRO/CUR + delta_h +301.120 #kJ/mol +# Enthalpy of formation: -6706.160 kJ/mol 05BRO/CUR + -analytic 61.14396E+0 00.00000E+0 -15.72859E+3 00.00000E+0 00.00000E+0 + ++1.000Cl- +1.000Zr+4 = ZrCl+3 + log_k +1.59 #05BRO/CUR + -analytic 15.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++2.000Cl- +1.000Zr+4 = ZrCl2+2 + log_k +2.17 #05BRO/CUR + -analytic 21.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000F- +1.000Zr+4 = ZrF+3 + log_k +10.12 #05BRO/CUR + delta_h -17.500 #kJ/mol 05BRO/CUR +# Enthalpy of formation: -961.350 kJ/mol + -analytic 70.54132E-1 00.00000E+0 91.40887E+1 00.00000E+0 00.00000E+0 + ++2.000F- +1.000Zr+4 = ZrF2+2 + log_k +18.55 #05BRO/CUR + delta_h -16.800 #kJ/mol 05BRO/CUR +# Enthalpy of formation: -1296.000 kJ/mol + -analytic 15.60677E+0 00.00000E+0 87.75251E+1 00.00000E+0 00.00000E+0 + ++3.000F- +1.000Zr+4 = ZrF3+ + log_k +24.72 #05BRO/CUR + delta_h -11.200 #kJ/mol 05BRO/CUR +# Enthalpy of formation: -1625.750 kJ/mol + -analytic 22.75784E+0 00.00000E+0 58.50167E+1 00.00000E+0 00.00000E+0 + ++4.000F- +1.000Zr+4 = ZrF4 + log_k +30.11 #05BRO/CUR + delta_h -22.000 #kJ/mol 05BRO/CUR +# Enthalpy of formation: -1971.900 kJ/mol + -analytic 26.25577E+0 00.00000E+0 11.49140E+2 00.00000E+0 00.00000E+0 + ++5.000F- +1.000Zr+4 = ZrF5- + log_k +34.60 #05BRO/CUR + -analytic 34.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++6.000F- +1.000Zr+4 = ZrF6-2 + log_k +38.11 #05BRO/CUR + -analytic 38.11000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000NO3- +1.000Zr+4 = ZrNO3+3 + log_k +1.59 #05BRO/CUR + -analytic 15.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + ++1.000SO4-2 +1.000Zr+4 = ZrSO4+2 + log_k +7.04 #05BRO/CUR + delta_h +36.940 #kJ/mol +# Enthalpy of formation: -1480.900 kJ/mol 05BRO/CUR + -analytic 13.51161E+0 00.00000E+0 -19.29511E+2 00.00000E+0 00.00000E+0 PHASES +(HgOH)3PO4(s) +(HgOH)3PO4 = -5.000H+ +1.000H2(PO4)- +3.000H2O +3.000Hg+2 + log_k -3.80 #05POW/BRO + -analytic -38.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +(NH4)4NpO2(CO3)3(cr) +(NH4)4NpO2(CO3)3 = +1.000NpO2+2 +4.000H+ +3.000CO3-2 +4.000NH3 + log_k -64.30 #20GRE/GAO + -analytic -64.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +(PuO2)3(PO4)2:4H2O(am) +(PuO2)3(PO4)2:4H2O = +3.000PuO2+2 -4.000H+ +2.000H2(PO4)- +4.000H2O + log_k -9.85 #20GRE/GAO + -analytic -98.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + (UO2)2(As2O7)(cr) -(UO2)2(As2O7) = 2.000UO2+2 + 2.000H+ + 2.000AsO4-3 - 1.000H2O - log_k -29.010 - delta_h -102.450 #kJ/mol - # Enthalpy of formation: -3426 #kJ/mol #92GRE/FUG - -analytic -4.69584E+1 0E+0 5.35133E+3 0E+0 0E+0 +(UO2)2(As2O7) = +2.000UO2+2 +2.000H+ +2.000AsO4-3 -1.000H2O + log_k -29.01 + delta_h -102.450 #kJ/mol +# Enthalpy of formation: -3426.000 kJ/mol 92GRE/FUG + -analytic -46.95847E+0 00.00000E+0 53.51336E+2 00.00000E+0 00.00000E+0 (UO2)3(AsO4)2(cr) -(UO2)3(AsO4)2 = 3.000UO2+2 + 2.000AsO4-3 - log_k -27.400 - delta_h -143.880 #kJ/mol - # Enthalpy of formation: -4689.4 #kJ/mol #92GRE/FUG - -analytic -5.26067E+1 0E+0 7.51536E+3 0E+0 0E+0 +(UO2)3(AsO4)2 = +3.000UO2+2 +2.000AsO4-3 + log_k -27.40 + delta_h -143.880 #kJ/mol +# Enthalpy of formation: -4689.400 kJ/mol 92GRE/FUG + -analytic -52.60669E+0 00.00000E+0 75.15376E+2 00.00000E+0 00.00000E+0 (UO2)3(PO4)2(cr) -(UO2)3(PO4)2 = 3.000UO2+2 - 4.000H+ + 2.000H2(PO4)- - log_k 2.800 - delta_h -170.900 #kJ/mol - # Enthalpy of formation: -5491.3 #kJ/mol #92GRE/FUG - -analytic -2.71404E+1 0E+0 8.92672E+3 0E+0 0E+0 +(UO2)3(PO4)2 = +3.000UO2+2 -4.000H+ +2.000H2(PO4)- + log_k +2.80 + delta_h -170.900 #kJ/mol +# Enthalpy of formation: -5491.300 kJ/mol 92GRE/FUG + -analytic -27.14039E+0 00.00000E+0 89.26729E+2 00.00000E+0 00.00000E+0 (UO2)3(PO4)2:4H2O(cr) -(UO2)3(PO4)2:4H2O = 3.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + 4.000H2O - log_k -14.150 #92SAN/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.415E+1 0E+0 0E+0 0E+0 0E+0 +(UO2)3(PO4)2:4H2O = +3.000UO2+2 -4.000H+ +2.000H2(PO4)- +4.000H2O + log_k -10.24 #20GRE/GAO + -analytic -10.24000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 (UO2)3(PO4)2:6H2O(s) -(UO2)3(PO4)2:6H2O = 3.000UO2+2 - 4.000H+ + 2.000H2(PO4)- + 6.000H2O - log_k -10.200 - delta_h -48.780 #kJ/mol - # Enthalpy of formation: -7328.4 #kJ/mol #03GUI/FAN - -analytic -1.87459E+1 0E+0 2.54795E+3 0E+0 0E+0 +(UO2)3(PO4)2:6H2O = +3.000UO2+2 -4.000H+ +2.000H2(PO4)- +6.000H2O + log_k -10.20 + delta_h -48.780 #kJ/mol +# Enthalpy of formation: -7328.400 kJ/mol 03GUI/FAN + -analytic -18.74589E+0 00.00000E+0 25.47957E+2 00.00000E+0 00.00000E+0 Acanthite -Ag2S = 2.000Ag+ - 1.000H+ + 1.000HS- - log_k -36.070 - delta_h 224.768 #kJ/mol - # Enthalpy of formation: -29.488 #kJ/mol - -analytic 3.30761E+0 0E+0 -1.17404E+4 0E+0 0E+0 +Ag2S = +2.000Ag+ -1.000H+ +1.000HS- + log_k -36.07 + delta_h +224.768 #kJ/mol +# Enthalpy of formation: -29.488 kJ/mol + -analytic 33.07663E-1 00.00000E+0 -11.74045E+3 00.00000E+0 00.00000E+0 Acmite -NaFeSi2O6 = 1.000Na+ + 1.000Fe+3 - 4.000H+ + 2.000H4(SiO4) - 2.000H2O - log_k 0.920 - delta_h -55.568 #kJ/mol - # Enthalpy of formation: -2584.5 #kJ/mol #95ROB/HEM - -analytic -8.81508E+0 0E+0 2.90251E+3 0E+0 0E+0 +NaFeSi2O6 = +1.000Na+ +1.000Fe+3 -4.000H+ +2.000H4(SiO4) -2.000H2O + log_k +0.89 + delta_h -56.624 #kJ/mol +# Enthalpy of formation: -2584.500 kJ/mol 95ROB/HEM + -analytic -90.30099E-1 00.00000E+0 29.57678E+2 00.00000E+0 00.00000E+0 + -Vm 64.600 Afwillite -Ca3Si2O4(OH)6 = 3.000Ca+2 - 6.000H+ + 2.000H4(SiO4) + 2.000H2O - log_k 49.420 #10BLA/BOU1 - delta_h -269.228 #kJ/mol - # Enthalpy of formation: -4853.82 #kJ/mol #10BLA/BOU1 - -analytic 2.25335E+0 0E+0 1.40627E+4 0E+0 0E+0 +Ca3Si2O4(OH)6 = +3.000Ca+2 -6.000H+ +2.000H4(SiO4) +2.000H2O + log_k +49.42 #10BLA/BOU1 + delta_h -269.228 #kJ/mol +# Enthalpy of formation: -4853.820 kJ/mol 10BLA/BOU1 + -analytic 22.53279E-1 00.00000E+0 14.06276E+3 00.00000E+0 00.00000E+0 + -Vm 129.530 + +Ag(cr) +Ag = +1.000Ag+ +1.000e- + log_k -13.51 + delta_h +105.790 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 95SIL/BID + -analytic 50.23612E-1 00.00000E+0 -55.25797E+2 00.00000E+0 00.00000E+0 Ag(OH)(s) -Ag(OH) = 1.000Ag+ - 1.000H+ + 1.000H2O - log_k 6.300 #76BAE/MES - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.3E+0 0E+0 0E+0 0E+0 0E+0 - -Ag(SeCn)(cr) -Ag(SeCn) = 1.000Ag+ + 1.000H+ + 1.000Cn- + 1.000HSe- - 1.000H2O + 0.500O2 - log_k -70.020 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -7.002E+1 0E+0 0E+0 0E+0 0E+0 - -Ag(s) -Ag = 1.000Ag+ + 0.500H2O - 1.000H+ - 0.250O2 - log_k 7.985 - delta_h -34.092 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #95SIL/BID - -analytic 2.01243E+0 0E+0 1.78072E+3 0E+0 0E+0 +Ag(OH) = +1.000Ag+ -1.000H+ +1.000H2O + log_k +6.30 #76BAE/MES + -analytic 63.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Ag2(CO3)(s) -Ag2(CO3) = 2.000Ag+ + 1.000CO3-2 - log_k -11.050 - delta_h 42.073 #kJ/mol - # Enthalpy of formation: -505.723 #kJ/mol - -analytic -3.67914E+0 0E+0 -2.19762E+3 0E+0 0E+0 +Ag2(CO3) = +2.000Ag+ +1.000CO3-2 + log_k -11.05 + delta_h +42.072 #kJ/mol +# Enthalpy of formation: -505.723 kJ/mol + -analytic -36.79302E-1 00.00000E+0 -21.97574E+2 00.00000E+0 00.00000E+0 Ag2(MoO4)(s) -Ag2(MoO4) = 2.000Ag+ + 1.000MoO4-2 - log_k -11.460 - delta_h 55.354 #kJ/mol - # Enthalpy of formation: -840.774 #kJ/mol - -analytic -1.76241E+0 0E+0 -2.89134E+3 0E+0 0E+0 - -Ag2(SO4)(s) -Ag2(SO4) = 2.000Ag+ + 1.000SO4-2 - log_k -5.010 - delta_h 18.162 #kJ/mol - # Enthalpy of formation: -715.922 #kJ/mol - -analytic -1.82816E+0 0E+0 -9.48666E+2 0E+0 0E+0 +Ag2(MoO4) = +2.000Ag+ +1.000MoO4-2 + log_k -11.46 + delta_h +55.324 #kJ/mol +# Enthalpy of formation: -840.744 kJ/mol + -analytic -17.67651E-1 00.00000E+0 -28.89774E+2 00.00000E+0 00.00000E+0 Ag2(SeO3)(s) -Ag2(SeO3) = 2.000Ag+ + 1.000SeO3-2 - log_k -15.800 #05OLI/NOL - delta_h 67.860 #kJ/mol - # Enthalpy of formation: -363.44 #kJ/mol #05OLI/NOL - -analytic -3.91146E+0 0E+0 -3.54457E+3 0E+0 0E+0 +Ag2(SeO3) = +2.000Ag+ +1.000SeO3-2 + log_k -15.80 #05OLI/NOL + delta_h +67.860 #kJ/mol +# Enthalpy of formation: -363.440 kJ/mol 05OLI/NOL + -analytic -39.11438E-1 00.00000E+0 -35.44575E+2 00.00000E+0 00.00000E+0 Ag2(SeO4)(s) -Ag2(SeO4) = 2.000Ag+ + 1.000SeO4-2 - log_k -7.860 #05OLI/NOL - delta_h 30.590 #kJ/mol - # Enthalpy of formation: -422.51 #kJ/mol #05OLI/NOL - -analytic -2.50087E+0 0E+0 -1.59782E+3 0E+0 0E+0 +Ag2(SeO4) = +2.000Ag+ +1.000SeO4-2 + log_k -7.86 #05OLI/NOL + delta_h +30.590 #kJ/mol +# Enthalpy of formation: -422.510 kJ/mol 05OLI/NOL + -analytic -25.00862E-1 00.00000E+0 -15.97827E+2 00.00000E+0 00.00000E+0 + +Ag2(SO4)(s) +Ag2(SO4) = +2.000Ag+ +1.000SO4-2 + log_k -5.01 + delta_h +18.163 #kJ/mol +# Enthalpy of formation: -715.922 kJ/mol + -analytic -18.27979E-1 00.00000E+0 -94.87196E+1 00.00000E+0 00.00000E+0 Ag2Se(alfa) -Ag2Se = 2.000Ag+ - 1.000H+ + 1.000HSe- - log_k -42.850 - delta_h 266.009 #kJ/mol - # Enthalpy of formation: -40.129 #kJ/mol - -analytic 3.75271E+0 0E+0 -1.38946E+4 0E+0 0E+0 +Ag2Se = +2.000Ag+ -1.000H+ +1.000HSe- + log_k -42.85 + delta_h +266.009 #kJ/mol +# Enthalpy of formation: -40.129 kJ/mol + -analytic 37.52776E-1 00.00000E+0 -13.89462E+3 00.00000E+0 00.00000E+0 Ag3(PO4)(s) -Ag3(PO4) = 3.000Ag+ - 2.000H+ + 1.000H2(PO4)- - log_k 2.010 #03BÖT in 76SMI/MAR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.01E+0 0E+0 0E+0 0E+0 0E+0 +Ag3(PO4) = +3.000Ag+ -2.000H+ +1.000H2(PO4)- + log_k +2.01 #03BÖT in 76SMI/MAR + -analytic 20.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 AgBr(s) -AgBr = 1.000Ag+ + 1.000Br- - log_k -12.290 - delta_h 84.725 #kJ/mol - # Enthalpy of formation: -100.345 #kJ/mol - -analytic 2.55316E+0 0E+0 -4.42549E+3 0E+0 0E+0 +AgBr = +1.000Ag+ +1.000Br- + log_k -12.29 + delta_h +84.726 #kJ/mol +# Enthalpy of formation: -100.345 kJ/mol + -analytic 25.53358E-1 00.00000E+0 -44.25547E+2 00.00000E+0 00.00000E+0 AgCl(cr) -AgCl = 1.000Ag+ + 1.000Cl- - log_k -9.750 - delta_h 65.720 #kJ/mol - # Enthalpy of formation: -127.01 #kJ/mol #92GRE/FUG - -analytic 1.76363E+0 0E+0 -3.43279E+3 0E+0 0E+0 +AgCl = +1.000Ag+ +1.000Cl- + log_k -9.75 + delta_h +65.720 #kJ/mol +# Enthalpy of formation: -127.010 kJ/mol 92GRE/FUG + -analytic 17.63650E-1 00.00000E+0 -34.32795E+2 00.00000E+0 00.00000E+0 AgI(s) -AgI = 1.000Ag+ + 1.000I- - log_k -16.040 - delta_h 110.764 #kJ/mol - # Enthalpy of formation: -61.754 #kJ/mol - -analytic 3.36499E+0 0E+0 -5.7856E+3 0E+0 0E+0 +AgI = +1.000Ag+ +1.000I- + log_k -16.04 + delta_h +110.764 #kJ/mol +# Enthalpy of formation: -61.754 kJ/mol + -analytic 33.65020E-1 00.00000E+0 -57.85607E+2 00.00000E+0 00.00000E+0 + +Al(cr) +Al = +1.000Al+3 +3.000e- + log_k +85.43 + delta_h -538.400 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 95POK/HEL + -analytic -88.93631E-1 00.00000E+0 28.12259E+3 00.00000E+0 00.00000E+0 Al(PO4)(cr) -Al(PO4) = 1.000Al+3 - 2.000H+ + 1.000H2(PO4)- - log_k -2.940 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: -1822.8 #kJ/mol - -analytic -2.94E+0 0E+0 0E+0 0E+0 0E+0 +Al(PO4) = +1.000Al+3 -2.000H+ +1.000H2(PO4)- + log_k -3.62 + delta_h -18.200 #kJ/mol +# Enthalpy of formation: -1822.800 kJ/mol 03-91 MINTEQL-PSI + -analytic -68.08503E-1 00.00000E+0 95.06522E+1 00.00000E+0 00.00000E+0 Al(PO4):2H2O(s) -Al(PO4):2H2O = 1.000Al+3 - 2.000H+ + 1.000H2(PO4)- + 2.000H2O - log_k -2.510 #620BRG91.025 ANDRA 21.10.94 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.51E+0 0E+0 0E+0 0E+0 0E+0 - -Al(s) -Al = 1.000Al+3 + 1.500H2O - 3.000H+ - 0.750O2 - log_k 149.915 - delta_h -958.045 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #95POK/HEL - -analytic -1.79269E+1 0E+0 5.00421E+4 0E+0 0E+0 - -Al2(OH)(PO4)2(s) -Al2(OH)(PO4)2 = 2.000Al+3 - 4.000H+ + 2.000H2(PO4)- + 0.500H2O + 0.250O2 - log_k -37.375 #620BRG91.025 ANDRA 21.10.94 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.7375E+1 0E+0 0E+0 0E+0 0E+0 +Al(PO4):2H2O = +1.000Al+3 -2.000H+ +1.000H2(PO4)- +2.000H2O + log_k -2.51 #620BRG91.025 ANDRA 21.10.94 + -analytic -25.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Alabandite -MnS = 1.000Mn+2 - 1.000H+ + 1.000HS- - log_k 0.900 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9E-1 0E+0 0E+0 0E+0 0E+0 +MnS = +1.000Mn+2 -1.000H+ +1.000HS- + log_k +0.90 #88CHA/NEW + -analytic 90.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Alamosite -PbSiO3 = 1.000Pb+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O - log_k 6.170 - delta_h -29.451 #kJ/mol - # Enthalpy of formation: -1144.993 #kJ/mol #98CHA - -analytic 1.01041E+0 0E+0 1.53833E+3 0E+0 0E+0 +PbSiO3 = +1.000Pb+2 -2.000H+ +1.000H4(SiO4) -1.000H2O + log_k +6.17 + delta_h -29.451 #kJ/mol +# Enthalpy of formation: -1144.993 kJ/mol 98CHA + -analytic 10.10406E-1 00.00000E+0 15.38333E+2 00.00000E+0 00.00000E+0 Albite-high -NaAlSi3O8 = 1.000Na+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O - log_k 4.140 - delta_h -95.623 #kJ/mol - # Enthalpy of formation: -3923.38 #kJ/mol #99ARN/STE - -analytic -1.26124E+1 0E+0 4.99473E+3 0E+0 0E+0 +NaAlSi3O8 = +1.000Na+ +1.000Al+3 -4.000H+ +3.000H4(SiO4) -4.000H2O + log_k +4.14 + delta_h -95.622 #kJ/mol +# Enthalpy of formation: -3923.380 kJ/mol 99ARN/STE + -analytic -12.61226E+0 00.00000E+0 49.94685E+2 00.00000E+0 00.00000E+0 Albite-low -NaAlSi3O8 = 1.000Na+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O - log_k 2.740 - delta_h -82.813 #kJ/mol - # Enthalpy of formation: -3936.19 #kJ/mol #99ARN/STE - -analytic -1.17682E+1 0E+0 4.32562E+3 0E+0 0E+0 - -Am(CO3)(OH)(am) -Am(CO3)(OH) = - 1.000H+ + 1.000Am+3 + 1.000CO3-2 + 1.000H2O - log_k -6.200 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.2E+0 0E+0 0E+0 0E+0 0E+0 - -Am(CO3)(OH)(cr) -Am(CO3)(OH) = - 1.000H+ + 1.000Am+3 + 1.000CO3-2 + 1.000H2O - log_k -11.510 - delta_h -25.260 #kJ/mol - # Enthalpy of formation: -1552.5 #kJ/mol #05ROR/FUG - -analytic -1.59354E+1 0E+0 1.31942E+3 0E+0 0E+0 - -Am(CO3)(OH):0.5H2O(cr) -Am(CO3)(OH):0.5H2O = - 1.000H+ + 1.000Am+3 + 1.000CO3-2 + 1.500H2O - log_k -8.400 #03GUI/FAN - delta_h -37.775 #kJ/mol - # Enthalpy of formation: -1682.9 #kJ/mol #03GUI/FAN - -analytic -1.50179E+1 0E+0 1.97312E+3 0E+0 0E+0 - -Am(CO3)2Na:5H2O(s) -Am(CO3)2Na:5H2O = 1.000Na+ + 1.000Am+3 + 2.000CO3-2 + 5.000H2O - log_k -21.000 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.1E+1 0E+0 0E+0 0E+0 0E+0 - -Am(OH)3(am) -Am(OH)3 = - 3.000H+ + 1.000Am+3 + 3.000H2O - log_k 16.900 #03GUI/FAN, 83RAI/STR, 83EDE/BUC, 85NIT/EDE - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.69E+1 0E+0 0E+0 0E+0 0E+0 - -Am(OH)3(cr) -Am(OH)3 = - 3.000H+ + 1.000Am+3 + 3.000H2O - log_k 15.600 #03GUI/FAN, 82SIL, 88STA/KIM1 - delta_h -120.992 #kJ/mol - # Enthalpy of formation: -1353.2 #kJ/mol - -analytic -5.59686E+0 0E+0 6.31984E+3 0E+0 0E+0 - -Am(PO4):xH2O(am) -Am(PO4) = - 2.000H+ + 1.000Am+3 + 1.000H2(PO4)- - log_k -5.230 #95SIL/BID - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.23E+0 0E+0 0E+0 0E+0 0E+0 +NaAlSi3O8 = +1.000Na+ +1.000Al+3 -4.000H+ +3.000H4(SiO4) -4.000H2O + log_k +2.74 + delta_h -82.812 #kJ/mol +# Enthalpy of formation: -3936.190 kJ/mol 99ARN/STE + -analytic -11.76804E+0 00.00000E+0 43.25572E+2 00.00000E+0 00.00000E+0 + -Vm 100.070 Am(cr) -Am = 1.000Am+3 + 1.500H2O - 3.000H+ - 0.750O2 - log_k 169.375 - delta_h -1036.345 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #95SIL/BID - -analytic -1.21845E+1 0E+0 5.4132E+4 0E+0 0E+0 +Am = +1.000Am+3 +3.000e- + log_k +104.89 + delta_h -616.700 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 95SIL/BID + -analytic -31.51202E-1 00.00000E+0 32.21248E+3 00.00000E+0 00.00000E+0 -Am2(CO3)3(cr) -Am2(CO3)3 = 2.000Am+3 + 3.000CO3-2 - log_k -33.400 #95SIL/BID - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.34E+1 0E+0 0E+0 0E+0 0E+0 +Am(OH)3(am) +Am(OH)3 = -3.000H+ +1.000Am+3 +3.000H2O + log_k +16.90 #03GUI/FAN, 83RAI/STR, 83EDE/BUC, 85NIT/EDE + -analytic 16.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +Am(OH)3(cr) +Am(OH)3 = -3.000H+ +1.000Am+3 +3.000H2O + log_k +15.60 #03GUI/FAN, 82SIL, 88STA/KIM1 + delta_h -120.992 #kJ/mol +# Enthalpy of formation: -1353.198 kJ/mol + -analytic -55.96889E-1 00.00000E+0 63.19852E+2 00.00000E+0 00.00000E+0 + +Am(PO4):0.5H2O(am) +Am(PO4):0.5H2O = -2.000H+ +1.000Am+3 +1.000H2(PO4)- +0.500H2O + log_k -5.23 #95SIL/BID + -analytic -52.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +Am2(CO3)3(s) +Am2(CO3)3 = +2.000Am+3 +3.000CO3-2 + log_k -33.40 #03GUI/FAN + -analytic -33.40000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Am2O3(cr) -Am2O3 = - 6.000H+ + 2.000Am+3 + 3.000H2O - log_k 53.150 - delta_h -400.490 #kJ/mol - # Enthalpy of formation: -1690.4 #kJ/mol #95SIL/BID - -analytic -1.70127E+1 0E+0 2.0919E+4 0E+0 0E+0 +Am2O3 = -6.000H+ +2.000Am+3 +3.000H2O + log_k +53.12 + delta_h -400.490 #kJ/mol +# Enthalpy of formation: -1690.400 kJ/mol 95SIL/BID + -analytic -17.04284E+0 00.00000E+0 20.91905E+3 00.00000E+0 00.00000E+0 AmBr3(cr) -AmBr3 = 1.000Am+3 + 3.000Br- - log_k 23.930 - delta_h -176.930 #kJ/mol - # Enthalpy of formation: -804 #kJ/mol #03GUI/FAN - -analytic -7.06676E+0 0E+0 9.24168E+3 0E+0 0E+0 +AmBr3 = +1.000Am+3 +3.000Br- + log_k +23.93 + delta_h -176.930 #kJ/mol +# Enthalpy of formation: -804.000 kJ/mol 03GUI/FAN + -analytic -70.66805E-1 00.00000E+0 92.41698E+2 00.00000E+0 00.00000E+0 AmCl3(cr) -AmCl3 = 1.000Am+3 + 3.000Cl- - log_k 15.280 - delta_h -140.140 #kJ/mol - # Enthalpy of formation: -977.8 #kJ/mol #95SIL/BID - -analytic -9.27144E+0 0E+0 7.32001E+3 0E+0 0E+0 +AmCl3 = +1.000Am+3 +3.000Cl- + log_k +15.29 + delta_h -140.140 #kJ/mol +# Enthalpy of formation: -977.800 kJ/mol 95SIL/BID + -analytic -92.61474E-1 00.00000E+0 73.20022E+2 00.00000E+0 00.00000E+0 AmCl6Cs2Na(cr) -AmCl6Cs2Na = 1.000Na+ + 2.000Cs+ + 1.000Am+3 + 6.000Cl- - log_k 12.560 - delta_h -59.720 #kJ/mol - # Enthalpy of formation: -2315.8 #kJ/mol #03GUI/FAN - -analytic 2.09752E+0 0E+0 3.11939E+3 0E+0 0E+0 +AmCl6Cs2Na = +1.000Na+ +2.000Cs+ +1.000Am+3 +6.000Cl- + log_k +12.56 + delta_h -59.720 #kJ/mol +# Enthalpy of formation: -2315.800 kJ/mol 03GUI/FAN + -analytic 20.97505E-1 00.00000E+0 31.19393E+2 00.00000E+0 00.00000E+0 -AmF3(cr) -AmF3 = 1.000Am+3 + 3.000F- - log_k -13.400 - delta_h -28.750 #kJ/mol - # Enthalpy of formation: -1594 #kJ/mol #03GUI/FAN - -analytic -1.84368E+1 0E+0 1.50171E+3 0E+0 0E+0 +AmCO3OH(cr) +Am(CO3)(OH) = -1.000H+ +1.000Am+3 +1.000CO3-2 +1.000H2O + log_k -11.51 + delta_h -25.260 #kJ/mol +# Enthalpy of formation: -1552.500 kJ/mol 05ROR/FUG + -analytic -15.93536E+0 00.00000E+0 13.19422E+2 00.00000E+0 00.00000E+0 -AmI3(cr) -AmI3 = 1.000Am+3 + 3.000I- - log_k 25.300 - delta_h -172.040 #kJ/mol - # Enthalpy of formation: -615 #kJ/mol #03GUI/FAN - -analytic -4.84007E+0 0E+0 8.98626E+3 0E+0 0E+0 +AmCO3OH(s) +Am(CO3)(OH) = -1.000H+ +1.000Am+3 +1.000CO3-2 +1.000H2O + log_k -6.20 #03GUI/FAN + -analytic -62.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 -AmO2(cr) -AmO2 = - 3.000H+ + 1.000Am+3 + 1.500H2O + 0.250O2 - log_k 12.715 - delta_h -116.279 #kJ/mol - # Enthalpy of formation: -932.2 #kJ/mol #95SIL/BID - -analytic -7.65609E+0 0E+0 6.07364E+3 0E+0 0E+0 - -AmO2OH(am) -AmO2OH = - 1.000H+ + 1.000AmO2+ + 1.000H2O - log_k 5.300 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.3E+0 0E+0 0E+0 0E+0 0E+0 - -AmOBr(cr) -AmOBr = - 2.000H+ + 1.000Am+3 + 1.000Br- + 1.000H2O - log_k 15.980 - delta_h -136.940 #kJ/mol - # Enthalpy of formation: -887 #kJ/mol #03GUI/FAN - -analytic -8.01082E+0 0E+0 7.15286E+3 0E+0 0E+0 - -AmOCl(cr) -AmOCl = - 2.000H+ + 1.000Am+3 + 1.000Cl- + 1.000H2O - log_k 12.260 - delta_h -119.810 #kJ/mol - # Enthalpy of formation: -949.8 #kJ/mol #95SIL/BID - -analytic -8.72978E+0 0E+0 6.2581E+3 0E+0 0E+0 +AmCO3OH:0.5H2O(s) +Am(CO3)(OH):0.5H2O = -1.000H+ +1.000Am+3 +1.000CO3-2 +1.500H2O + log_k -8.40 #03GUI/FAN + delta_h -37.775 #kJ/mol +# Enthalpy of formation: -1682.900 kJ/mol 03GUI/FAN + -analytic -15.01790E+0 00.00000E+0 19.73126E+2 00.00000E+0 00.00000E+0 Amesite -Mg4Al4Si2O10(OH)8 = 4.000Mg+2 + 4.000Al+3 - 20.000H+ + 2.000H4(SiO4) + 10.000H2O - log_k 69.420 - delta_h -766.388 #kJ/mol - # Enthalpy of formation: -9035.9 #kJ/mol #05VID/PAR - -analytic -6.48452E+1 0E+0 4.00312E+4 0E+0 0E+0 +Mg4Al4Si2O10(OH)8 = +4.000Mg+2 +4.000Al+3 -20.000H+ +2.000H4(SiO4) +10.000H2O + log_k +69.39 + delta_h -766.388 #kJ/mol +# Enthalpy of formation: -9035.900 kJ/mol 05VID/PAR + -analytic -64.87541E+0 00.00000E+0 40.03123E+3 00.00000E+0 00.00000E+0 + -Vm 205.200 Amesite-Fe -Fe4Al4Si2O10(OH)8 = 4.000Fe+2 + 4.000Al+3 - 20.000H+ + 2.000H4(SiO4) + 10.000H2O - log_k 57.040 - delta_h -686.828 #kJ/mol - # Enthalpy of formation: -7607.46 #kJ/mol #05VID/PAR - -analytic -6.32869E+1 0E+0 3.58755E+4 0E+0 0E+0 +Fe4Al4Si2O10(OH)8 = +4.000Fe+2 +4.000Al+3 -20.000H+ +2.000H4(SiO4) +10.000H2O + log_k +57.10 + delta_h -688.008 #kJ/mol +# Enthalpy of formation: -7607.460 kJ/mol 05VID/PAR + -analytic -63.43383E+0 00.00000E+0 35.93716E+3 00.00000E+0 00.00000E+0 + -Vm 209.000 + +AmF3(cr) +AmF3 = +1.000Am+3 +3.000F- + log_k -13.40 + delta_h -28.750 #kJ/mol +# Enthalpy of formation: -1594.000 kJ/mol 03GUI/FAN + -analytic -18.43678E+0 00.00000E+0 15.01717E+2 00.00000E+0 00.00000E+0 + +AmI3(cr) +AmI3 = +1.000Am+3 +3.000I- + log_k +25.30 + delta_h -172.040 #kJ/mol +# Enthalpy of formation: -615.000 kJ/mol 03GUI/FAN + -analytic -48.40114E-1 00.00000E+0 89.86275E+2 00.00000E+0 00.00000E+0 + +AmO2(cr) +AmO2 = -4.000H+ +1.000Am+3 -1.000e- +2.000H2O + log_k +34.33 + delta_h -256.160 #kJ/mol +# Enthalpy of formation: -932.200 kJ/mol 95SIL/BID + -analytic -10.54731E+0 00.00000E+0 13.38017E+3 00.00000E+0 00.00000E+0 + +AmO2OH(am) +AmO2OH = -1.000H+ +1.000AmO2+ +1.000H2O + log_k +5.30 #03GUI/FAN + -analytic 53.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +AmOBr(cr) +AmOBr = -2.000H+ +1.000Am+3 +1.000Br- +1.000H2O + log_k +15.98 + delta_h -136.940 #kJ/mol +# Enthalpy of formation: -887.000 kJ/mol 03GUI/FAN + -analytic -80.10858E-1 00.00000E+0 71.52874E+2 00.00000E+0 00.00000E+0 + +AmOCl(cr) +AmOCl = -2.000H+ +1.000Am+3 +1.000Cl- +1.000H2O + log_k +12.26 + delta_h -119.810 #kJ/mol +# Enthalpy of formation: -949.800 kJ/mol 95SIL/BID + -analytic -87.29811E-1 00.00000E+0 62.58112E+2 00.00000E+0 00.00000E+0 Analcime -Na0.99Al0.99Si2.01O6:H2O = 0.990Na+ + 0.990Al+3 - 3.960H+ + 2.010H4(SiO4) - 1.040H2O - log_k 6.650 - delta_h -102.689 #kJ/mol - # Enthalpy of formation: -3308 #kJ/mol #04NEU/HOV - -analytic -1.13403E+1 0E+0 5.36381E+3 0E+0 0E+0 +Na0.99Al0.99Si2.01O6:H2O = +0.990Na+ +0.990Al+3 -3.960H+ +2.010H4(SiO4) -1.040H2O + log_k +6.64 + delta_h -102.689 #kJ/mol +# Enthalpy of formation: -3308.000 kJ/mol 04NEU/HOV + -analytic -11.35034E+0 00.00000E+0 53.63820E+2 00.00000E+0 00.00000E+0 + -Vm 97.090 -Anapaite -Ca2Fe(PO4)2:4H2O = 2.000Ca+2 + 1.000Fe+2 - 4.000H+ + 2.000H2(PO4)- + 4.000H2O - log_k 5.020 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.02E+0 0E+0 0E+0 0E+0 0E+0 +Andersonite +Na2CaUO2(CO3)3:6H2O = +1.000Ca+2 +2.000Na+ +1.000UO2+2 +3.000CO3-2 +6.000H2O + log_k -31.80 #19LEE/AMA + -analytic -31.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Anglesite -Pb(SO4) = 1.000Pb+2 + 1.000SO4-2 - log_k -7.850 - delta_h 11.550 #kJ/mol - # Enthalpy of formation: -919.97 #kJ/mol #89COX/WAG - -analytic -5.82653E+0 0E+0 -6.03298E+2 0E+0 0E+0 +Pb(SO4) = +1.000Pb+2 +1.000SO4-2 + log_k -7.85 + delta_h +11.550 #kJ/mol +# Enthalpy of formation: -919.970 kJ/mol 89COX/WAG + -analytic -58.26527E-1 00.00000E+0 -60.32985E+1 00.00000E+0 00.00000E+0 Anhydrite -Ca(SO4) = 1.000Ca+2 + 1.000SO4-2 - log_k -4.440 - delta_h -17.940 #kJ/mol - # Enthalpy of formation: -1434.4 #kJ/mol #95ROB/HEM - -analytic -7.58295E+0 0E+0 9.3707E+2 0E+0 0E+0 +Ca(SO4) = +1.000Ca+2 +1.000SO4-2 + log_k -4.44 + delta_h -17.940 #kJ/mol +# Enthalpy of formation: -1434.400 kJ/mol 95ROB/HEM + -analytic -75.82953E-1 00.00000E+0 93.70715E+1 00.00000E+0 00.00000E+0 + -Vm 46.010 Annite -KFe3Si3AlO10(OH)2 = 1.000K+ + 3.000Fe+2 + 1.000Al+3 - 10.000H+ + 3.000H4(SiO4) - log_k 32.770 - delta_h -313.152 #kJ/mol - # Enthalpy of formation: -5130.97 #kJ/mol #95DAC/BEN - -analytic -2.20918E+1 0E+0 1.6357E+4 0E+0 0E+0 +KFe3Si3AlO10(OH)2 = +1.000K+ +3.000Fe+2 +1.000Al+3 -10.000H+ +3.000H4(SiO4) + log_k +32.82 + delta_h -314.037 #kJ/mol +# Enthalpy of formation: -5130.970 kJ/mol 95DAC/BEN + -analytic -22.19692E+0 00.00000E+0 16.40329E+3 00.00000E+0 00.00000E+0 + -Vm 154.300 Anorthite -CaAl2Si2O8 = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 2.000H4(SiO4) - log_k 25.310 - delta_h -314.358 #kJ/mol - # Enthalpy of formation: -4227.83 #kJ/mol #99ARN/STE - -analytic -2.97631E+1 0E+0 1.642E+4 0E+0 0E+0 +CaAl2Si2O8 = +1.000Ca+2 +2.000Al+3 -8.000H+ +2.000H4(SiO4) + log_k +25.31 + delta_h -314.358 #kJ/mol +# Enthalpy of formation: -4227.830 kJ/mol 99ARN/STE + -analytic -29.76316E+0 00.00000E+0 16.42006E+3 00.00000E+0 00.00000E+0 Antarcticite -CaCl2:6H2O = 1.000Ca+2 + 2.000Cl- + 6.000H2O - log_k 3.940 - delta_h 13.990 #kJ/mol - # Enthalpy of formation: -2606.13 #kJ/mol #87GAR/PAR - -analytic 6.39094E+0 0E+0 -7.30748E+2 0E+0 0E+0 +CaCl2:6H2O = +1.000Ca+2 +2.000Cl- +6.000H2O + log_k +3.94 + delta_h +13.990 #kJ/mol +# Enthalpy of formation: -2606.130 kJ/mol 87GAR/PAR + -analytic 63.90943E-1 00.00000E+0 -73.07486E+1 00.00000E+0 00.00000E+0 Antigorite -Mg48Si34O85(OH)62 = 48.000Mg+2 - 96.000H+ + 34.000H4(SiO4) + 11.000H2O - log_k 500.160 - delta_h -3822.746 #kJ/mol - # Enthalpy of formation: -71417.98 #kJ/mol #98HOL/POW - -analytic -1.69555E+2 0E+0 1.99676E+5 0E+0 0E+0 +Mg48Si34O85(OH)62 = +48.000Mg+2 -96.000H+ +34.000H4(SiO4) +11.000H2O + log_k +499.89 + delta_h -3822.746 #kJ/mol +# Enthalpy of formation: -71417.980kJ/mol 98HOL/POW + -analytic -16.98264E+1 00.00000E+0 19.96759E+4 00.00000E+0 00.00000E+0 + -Vm 1754.800 + +Antlerite +Cu3SO4(OH)4 = +3.000Cu+2 -4.000H+ +1.000SO4-2 +4.000H2O + log_k +8.91 + delta_h -117.063 #kJ/mol +# Enthalpy of formation: -1740.896 kJ/mol + -analytic -11.59856E+0 00.00000E+0 61.14626E+2 00.00000E+0 00.00000E+0 Aragonite -CaCO3 = 1.000Ca+2 + 1.000CO3-2 - log_k -8.310 - delta_h -10.454 #kJ/mol - # Enthalpy of formation: -1207.776 #kJ/mol #87GAR/PAR - -analytic -1.01415E+1 0E+0 5.4605E+2 0E+0 0E+0 +CaCO3 = +1.000Ca+2 +1.000CO3-2 + log_k -8.31 + delta_h -10.454 #kJ/mol +# Enthalpy of formation: -1207.776 kJ/mol 87GAR/PAR + -analytic -10.14146E+0 00.00000E+0 54.60504E+1 00.00000E+0 00.00000E+0 + -Vm 34.150 Arcanite -K2SO4 = 2.000K+ + 1.000SO4-2 - log_k -1.850 - delta_h 24.080 #kJ/mol - # Enthalpy of formation: -1437.7 #kJ/mol #95ROB/HEM - -analytic 2.36863E+0 0E+0 -1.25778E+3 0E+0 0E+0 +K2SO4 = +2.000K+ +1.000SO4-2 + log_k -1.85 + delta_h +24.080 #kJ/mol +# Enthalpy of formation: -1437.700 kJ/mol 95ROB/HEM + -analytic 23.68635E-1 00.00000E+0 -12.57786E+2 00.00000E+0 00.00000E+0 + -Vm 65.500 Artinite -Mg2(CO3)(OH)2:3H2O = 2.000Mg+2 - 2.000H+ + 1.000CO3-2 + 5.000H2O - log_k 9.810 - delta_h -117.780 #kJ/mol - # Enthalpy of formation: -2920.6 #kJ/mol #73HEM/ROB - -analytic -1.08241E+1 0E+0 6.15207E+3 0E+0 0E+0 +Mg2(CO3)(OH)2:3H2O = +2.000Mg+2 -2.000H+ +1.000CO3-2 +5.000H2O + log_k +9.81 + delta_h -117.780 #kJ/mol +# Enthalpy of formation: -2920.600 kJ/mol 73HEM/ROB + -analytic -10.82417E+0 00.00000E+0 61.52078E+2 00.00000E+0 00.00000E+0 -As(s) -As = 3.000H+ + 1.000AsO4-3 - 1.500H2O - 1.250O2 - log_k 54.885 - delta_h -444.228 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #09RAN/FUG - -analytic -2.29402E+1 0E+0 2.32036E+4 0E+0 0E+0 +As(cr) +As = +8.000H+ +5.000e- +1.000AsO4-3 -4.000H2O + log_k -52.59 + delta_h +255.180 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 09RAN/FUG + -analytic -78.84383E-1 00.00000E+0 -13.32898E+3 00.00000E+0 00.00000E+0 As2O5(s) -As2O5 = 6.000H+ + 2.000AsO4-3 - 3.000H2O - log_k -35.340 - delta_h 10.640 #kJ/mol - # Enthalpy of formation: -929.43 #kJ/mol #65BEE/MOR - -analytic -3.3476E+1 0E+0 -5.55765E+2 0E+0 0E+0 +As2O5 = +6.000H+ +2.000AsO4-3 -3.000H2O + log_k -35.34 + delta_h +10.640 #kJ/mol +# Enthalpy of formation: -929.430 kJ/mol 65BEE/MOR + -analytic -33.47595E+0 00.00000E+0 -55.57659E+1 00.00000E+0 00.00000E+0 -B(OH)3(cr) -B(OH)3 = 1.000H+ + 1.000B(OH)4- - 1.000H2O - log_k -9.310 - delta_h 35.514 #kJ/mol - # Enthalpy of formation: -1094.8 #kJ/mol #01LEM/FUG - -analytic -3.08822E+0 0E+0 -1.85502E+3 0E+0 0E+0 +Azurite +Cu3(CO3)2(OH)2 = +3.000Cu+2 -2.000H+ +2.000CO3-2 +2.000H2O + log_k -16.91 #91BAL/NOR in 07POW/BRO + delta_h -55.087 #kJ/mol +# Enthalpy of formation: -1672.333 kJ/mol + -analytic -26.56083E+0 00.00000E+0 28.77394E+2 00.00000E+0 00.00000E+0 B(cr) -B = 1.000H+ + 1.000B(OH)4- - 2.500H2O - 0.750O2 - log_k 100.415 - delta_h -621.441 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG - -analytic -8.45654E+0 0E+0 3.24601E+4 0E+0 0E+0 +B = +4.000H+ +3.000e- +1.000B(OH)4- -4.000H2O + log_k +35.93 + delta_h -201.796 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 92GRE/FUG + -analytic 57.68584E-2 00.00000E+0 10.54054E+3 00.00000E+0 00.00000E+0 + +B(OH)3(cr) +B(OH)3 = +1.000H+ +1.000B(OH)4- -1.000H2O + log_k -9.31 + delta_h +35.514 #kJ/mol +# Enthalpy of formation: -1094.800 kJ/mol 01LEM/FUG + -analytic -30.88214E-1 00.00000E+0 -18.55025E+2 00.00000E+0 00.00000E+0 B2O3(am) -B2O3 = 2.000H+ + 2.000B(OH)4- - 5.000H2O - log_k -10.630 - delta_h -6.711 #kJ/mol - # Enthalpy of formation: -1254.371 #kJ/mol - -analytic -1.18057E+1 0E+0 3.50539E+2 0E+0 0E+0 +B2O3 = +2.000H+ +2.000B(OH)4- -5.000H2O + log_k -10.63 + delta_h -6.712 #kJ/mol +# Enthalpy of formation: -1254.371 kJ/mol + -analytic -11.80589E+0 00.00000E+0 35.05922E+1 00.00000E+0 00.00000E+0 B2O3(cr) -B2O3 = 2.000H+ + 2.000B(OH)4- - 5.000H2O - log_k -12.740 - delta_h 12.418 #kJ/mol - # Enthalpy of formation: -1273.5 #kJ/mol #01LEM/FUG - -analytic -1.05645E+1 0E+0 -6.48636E+2 0E+0 0E+0 - -Ba(OH)2:8H2O(cr) -Ba(OH)2:8H2O = 1.000Ba+2 - 2.000H+ + 10.000H2O - log_k 23.870 - delta_h -52.509 #kJ/mol - # Enthalpy of formation: -3340.591 #kJ/mol - -analytic 1.46708E+1 0E+0 2.74273E+3 0E+0 0E+0 - -Ba(SeO3)(s) -Ba(SeO3) = 1.000Ba+2 + 1.000SeO3-2 - log_k -6.500 #05OLI/NOL - delta_h -5.260 #kJ/mol - # Enthalpy of formation: -1036.7 #kJ/mol #05OLI/NOL - -analytic -7.42151E+0 0E+0 2.74749E+2 0E+0 0E+0 - -Ba(SeO4)(cr) -Ba(SeO4) = 1.000Ba+2 + 1.000SeO4-2 - log_k -7.560 #05OLI/NOL - delta_h 5.700 #kJ/mol - # Enthalpy of formation: -1144 #kJ/mol #05OLI/NOL - -analytic -6.5614E+0 0E+0 -2.97731E+2 0E+0 0E+0 +B2O3 = +2.000H+ +2.000B(OH)4- -5.000H2O + log_k -12.74 + delta_h +12.418 #kJ/mol +# Enthalpy of formation: -1273.500 kJ/mol 01LEM/FUG + -analytic -10.56446E+0 00.00000E+0 -64.86373E+1 00.00000E+0 00.00000E+0 Ba(cr) -Ba = 1.000Ba+2 + 1.000H2O - 2.000H+ - 0.500O2 - log_k 140.690 - delta_h -814.563 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG - -analytic -2.0151E+0 0E+0 4.25475E+4 0E+0 0E+0 +Ba = +1.000Ba+2 +2.000e- + log_k +97.70 + delta_h -534.800 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 92GRE/FUG + -analytic 40.07062E-1 00.00000E+0 27.93455E+3 00.00000E+0 00.00000E+0 + +Ba(OH)2:8H2O(cr) +Ba(OH)2:8H2O = +1.000Ba+2 -2.000H+ +10.000H2O + log_k +23.87 + delta_h -52.506 #kJ/mol +# Enthalpy of formation: -3340.591 kJ/mol + -analytic 14.67134E+0 00.00000E+0 27.42579E+2 00.00000E+0 00.00000E+0 + +Ba(SeO3)(s) +Ba(SeO3) = +1.000Ba+2 +1.000SeO3-2 + log_k -6.50 #05OLI/NOL + delta_h -5.260 #kJ/mol +# Enthalpy of formation: -1036.700 kJ/mol 05OLI/NOL + -analytic -74.21512E-1 00.00000E+0 27.47489E+1 00.00000E+0 00.00000E+0 + +Ba(SeO4)(cr) +Ba(SeO4) = +1.000Ba+2 +1.000SeO4-2 + log_k -7.56 #05OLI/NOL + delta_h +5.700 #kJ/mol +# Enthalpy of formation: -1144.000 kJ/mol 05OLI/NOL + -analytic -65.61403E-1 00.00000E+0 -29.77317E+1 00.00000E+0 00.00000E+0 BaCl2(cr) -BaCl2 = 1.000Ba+2 + 2.000Cl- - log_k 2.300 - delta_h -13.760 #kJ/mol - # Enthalpy of formation: -855.2 #kJ/mol #95SIL/BID - -analytic -1.10645E-1 0E+0 7.18734E+2 0E+0 0E+0 +BaCl2 = +1.000Ba+2 +2.000Cl- + log_k +2.30 + delta_h -13.760 #kJ/mol +# Enthalpy of formation: -855.200 kJ/mol 95SIL/BID + -analytic -11.06485E-2 00.00000E+0 71.87349E+1 00.00000E+0 00.00000E+0 BaCl2:2H2O(s) -BaCl2:2H2O = 1.000Ba+2 + 2.000Cl- + 2.000H2O - log_k -0.340 - delta_h 19.418 #kJ/mol - # Enthalpy of formation: -1460.038 #kJ/mol - -analytic 3.06188E+0 0E+0 -1.01427E+3 0E+0 0E+0 +BaCl2:2H2O = +1.000Ba+2 +2.000Cl- +2.000H2O + log_k -0.34 + delta_h +19.420 #kJ/mol +# Enthalpy of formation: -1460.038 kJ/mol + -analytic 30.62238E-1 00.00000E+0 -10.14377E+2 00.00000E+0 00.00000E+0 BaCl2:H2O(s) -BaCl2:H2O = 1.000Ba+2 + 2.000Cl- + 1.000H2O - log_k 0.280 - delta_h 5.746 #kJ/mol - # Enthalpy of formation: -1160.536 #kJ/mol - -analytic 1.28665E+0 0E+0 -3.00134E+2 0E+0 0E+0 +BaCl2:H2O = +1.000Ba+2 +2.000Cl- +1.000H2O + log_k +0.28 + delta_h +5.747 #kJ/mol +# Enthalpy of formation: -1160.536 kJ/mol + -analytic 12.86831E-1 00.00000E+0 -30.01867E+1 00.00000E+0 00.00000E+0 BaF2(cr) -BaF2 = 1.000Ba+2 + 2.000F- - log_k -6.320 - delta_h 1.631 #kJ/mol - # Enthalpy of formation: -1207.131 #kJ/mol - -analytic -6.03426E+0 0E+0 -8.51929E+1 0E+0 0E+0 +BaF2 = +1.000Ba+2 +2.000F- + log_k -6.32 + delta_h +1.644 #kJ/mol +# Enthalpy of formation: -1207.143 kJ/mol + -analytic -60.31984E-1 00.00000E+0 -85.87210E+0 00.00000E+0 00.00000E+0 BaHPO4(s) -BaHPO4 = 1.000Ba+2 - 1.000H+ + 1.000H2(PO4)- - log_k -0.190 #66SPI/MIK in 76SMI/MAR - delta_h -22.800 #kJ/mol - # Enthalpy of formation: -1814.6 #kJ/mol #82WAG/EVA - -analytic -4.18438E+0 0E+0 1.19093E+3 0E+0 0E+0 +BaHPO4 = +1.000Ba+2 -1.000H+ +1.000H2(PO4)- + log_k -0.19 #66SPI/MIK in 76SMI/MAR + delta_h -22.800 #kJ/mol +# Enthalpy of formation: -1814.600 kJ/mol 82WAG/EVA + -analytic -41.84389E-1 00.00000E+0 11.90927E+2 00.00000E+0 00.00000E+0 BaMoO4(s) -BaMoO4 = 1.000Ba+2 + 1.000MoO4-2 - log_k -7.830 - delta_h 13.822 #kJ/mol - # Enthalpy of formation: -1545.622 #kJ/mol - -analytic -5.40849E+0 0E+0 -7.21972E+2 0E+0 0E+0 +BaMoO4 = +1.000Ba+2 +1.000MoO4-2 + log_k -7.83 + delta_h +13.779 #kJ/mol +# Enthalpy of formation: -1545.578 kJ/mol + -analytic -54.16023E-1 00.00000E+0 -71.97273E+1 00.00000E+0 00.00000E+0 BaO(cr) -BaO = 1.000Ba+2 - 2.000H+ + 1.000H2O - log_k 48.070 - delta_h -272.530 #kJ/mol - # Enthalpy of formation: -548.1 #kJ/mol #95SIL/BID - -analytic 3.24864E-1 0E+0 1.42352E+4 0E+0 0E+0 - -BaS(s) -BaS = 1.000Ba+2 - 1.000H+ + 1.000HS- - log_k 15.660 - delta_h -90.248 #kJ/mol - # Enthalpy of formation: -460.852 #kJ/mol - -analytic -1.50748E-1 0E+0 4.71397E+3 0E+0 0E+0 +BaO = +1.000Ba+2 -2.000H+ +1.000H2O + log_k +48.07 + delta_h -272.530 #kJ/mol +# Enthalpy of formation: -548.100 kJ/mol 95SIL/BID + -analytic 32.47935E-2 00.00000E+0 14.23523E+3 00.00000E+0 00.00000E+0 Barite -Ba(SO4) = 1.000Ba+2 + 1.000SO4-2 - log_k -9.970 #85LAN/MEL in 90NOR/PLU - delta_h 26.460 #kJ/mol #85LAN/MEL in 90NOR/PLU - # Enthalpy of formation: -1470.6 #kJ/mol - -analytic -5.33441E+0 0E+0 -1.3821E+3 0E+0 0E+0 +Ba(SO4) = +1.000Ba+2 +1.000SO4-2 + log_k -9.97 #85LAN/MEL in 90NOR/PLU; Uncertainty to include available data. + delta_h +26.460 #kJ/mol 85LAN/MEL in 90NOR/PLU +# Enthalpy of formation: -1470.600 kJ/mol + -analytic -53.34407E-1 00.00000E+0 -13.82102E+2 00.00000E+0 00.00000E+0 + -Vm 52.100 + +BaS(s) +BaS = +1.000Ba+2 -1.000H+ +1.000HS- + log_k +15.66 + delta_h -90.248 #kJ/mol +# Enthalpy of formation: -460.852 kJ/mol + -analytic -15.07709E-2 00.00000E+0 47.13981E+2 00.00000E+0 00.00000E+0 Bassanite -CaSO4:0.5H2O = 1.000Ca+2 + 1.000SO4-2 + 0.500H2O - log_k -3.920 #06BLA/PIA - delta_h -17.358 #kJ/mol - # Enthalpy of formation: -1577.897 #kJ/mol - -analytic -6.96099E+0 0E+0 9.0667E+2 0E+0 0E+0 +CaSO4:0.5H2O = +1.000Ca+2 +1.000SO4-2 +0.500H2O + log_k -3.92 #06BLA/PIA + delta_h -17.358 #kJ/mol +# Enthalpy of formation: -1577.897 kJ/mol + -analytic -69.60991E-1 00.00000E+0 90.66715E+1 00.00000E+0 00.00000E+0 Bassetite -Fe(UO2)2(PO4)2 = 1.000Fe+2 + 2.000UO2+2 - 4.000H+ + 2.000H2(PO4)- - log_k -1.070 #65MUT/HIR - delta_h -36.464 #kJ/mol - # Enthalpy of formation: -8996.928 #kJ/mol - -analytic -7.45821E+0 0E+0 1.90464E+3 0E+0 0E+0 +Fe(UO2)2(PO4)2 = +1.000Fe+2 +2.000UO2+2 -4.000H+ +2.000H2(PO4)- + log_k -1.07 #65MUT/HIR + delta_h -36.645 #kJ/mol +# Enthalpy of formation: -4696.849 kJ/mol + -analytic -74.89928E-1 00.00000E+0 19.14102E+2 00.00000E+0 00.00000E+0 + +Be(cr) +Be = +2.000e- +1.000Be+2 + log_k +66.62 + delta_h -382.800 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic -44.36812E-2 00.00000E+0 19.99504E+3 00.00000E+0 00.00000E+0 + +Be(OH)2(alpha,cr) +Be(OH)2 = -2.000H+ +2.000H2O +1.000Be+2 + log_k +6.90 #20ÇEV/GAO + delta_h -51.812 #kJ/mol +# Enthalpy of formation: -902.647 kJ/mol + -analytic -21.77073E-1 00.00000E+0 27.06329E+2 00.00000E+0 00.00000E+0 + +Be(OH)2(beta,cr) +Be(OH)2 = -2.000H+ +2.000H2O +1.000Be+2 + log_k +5.90 #87BRU/GRE + delta_h -45.603 #kJ/mol +# Enthalpy of formation: -908.856 kJ/mol + -analytic -20.89303E-1 00.00000E+0 23.82011E+2 00.00000E+0 00.00000E+0 + +BeCl2(alpha,cr) +BeCl2 = +2.000Cl- +1.000Be+2 + log_k +34.42 + delta_h -226.030 #kJ/mol +# Enthalpy of formation: -490.930 kJ/mol 98CHA + -analytic -51.78756E-1 00.00000E+0 11.80637E+3 00.00000E+0 00.00000E+0 + +BeCl2(beta,cr) +BeCl2 = +2.000Cl- +1.000Be+2 + log_k +33.85 + delta_h -220.738 #kJ/mol +# Enthalpy of formation: -496.222 kJ/mol 98CHA + -analytic -48.21638E-1 00.00000E+0 11.52995E+3 00.00000E+0 00.00000E+0 Becquerelite(nat) -Ca(UO2)6O4(OH)6:8H2O = 1.000Ca+2 + 6.000UO2+2 - 14.000H+ + 18.000H2O - log_k 29.000 #97CAS/BRU - delta_h -378.310 #kJ/mol - # Enthalpy of formation: -11423.63 #kJ/mol #99CHE/EWI - -analytic -3.7277E+1 0E+0 1.97605E+4 0E+0 0E+0 +Ca(UO2)6O4(OH)6:8H2O = +1.000Ca+2 +6.000UO2+2 -14.000H+ +18.000H2O + log_k +29.00 #97CAS/BRU + delta_h -378.310 #kJ/mol +# Enthalpy of formation: -11423.630kJ/mol 99CHE/EWI + -analytic -37.27707E+0 00.00000E+0 19.76051E+3 00.00000E+0 00.00000E+0 Becquerelite(syn) -Ca(UO2)6O4(OH)6:8H2O = 1.000Ca+2 + 6.000UO2+2 - 14.000H+ + 18.000H2O - log_k 40.500 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.05E+1 0E+0 0E+0 0E+0 0E+0 +Ca(UO2)6O4(OH)6:8H2O = +1.000Ca+2 +6.000UO2+2 -14.000H+ +18.000H2O + log_k +40.50 #03GUI/FAN + -analytic 40.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 -Beidellite-Ca -Ca0.17Al2.34Si3.66O10(OH)2 = 0.170Ca+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O - log_k 5.770 - delta_h -207.635 #kJ/mol - # Enthalpy of formation: -5737.91 #kJ/mol #15BLA/VIE - -analytic -3.0606E+1 0E+0 1.08455E+4 0E+0 0E+0 - -Beidellite-K -K0.34Al2.34Si3.66O10(OH)2 = 0.340K+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O - log_k 4.600 - delta_h -189.102 #kJ/mol - # Enthalpy of formation: -5749.86 #kJ/mol #15BLA/VIE - -analytic -2.85292E+1 0E+0 9.87747E+3 0E+0 0E+0 - -Beidellite-Mg -Mg0.17Al2.34Si3.66O10(OH)2 = 0.170Mg+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O - log_k 5.230 - delta_h -208.815 #kJ/mol - # Enthalpy of formation: -5723.81 #kJ/mol #15BLA/VIE - -analytic -3.13528E+1 0E+0 1.09072E+4 0E+0 0E+0 - -Beidellite-Na -Na0.34Al2.34Si3.66O10(OH)2 = 0.340Na+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O - log_k 5.100 - delta_h -197.720 #kJ/mol - # Enthalpy of formation: -5737.23 #kJ/mol #15BLA/VIE - -analytic -2.9539E+1 0E+0 1.03276E+4 0E+0 0E+0 +BeF2(alfa,cr) +BeF2 = +2.000F- +1.000Be+2 + log_k -6.32 + delta_h -26.746 #kJ/mol +# Enthalpy of formation: -1026.754 kJ/mol 98CHA + -analytic -11.00570E+0 00.00000E+0 13.97041E+2 00.00000E+0 00.00000E+0 Beidellite_SBld-1 -Ca0.185K0.104(Si3.574Al0.426)(Al1.812Mg0.090Fe0.112)O10(OH)2 = 0.185Ca+2 + 0.090Mg+2 + 0.104K+ + 0.112Fe+3 + 2.238Al+3 - 7.704H+ + 3.574H4(SiO4) - 2.296H2O - log_k 7.590 - delta_h -224.486 #kJ/mol - # Enthalpy of formation: -5720.69 #kJ/mol #12GAI/BLA - -analytic -3.17382E+1 0E+0 1.17257E+4 0E+0 0E+0 +Ca0.185K0.104(Si3.574Al0.426)(Al1.812Mg0.090Fe0.112)O10(OH)2 = +0.185Ca+2 +0.090Mg+2 +0.104K+ +0.112Fe+3 +2.238Al+3 -7.704H+ +3.574H4(SiO4) -2.296H2O + log_k +7.58 + delta_h -224.605 #kJ/mol +# Enthalpy of formation: -5720.690 kJ/mol 12GAI/BLA + -analytic -31.76911E+0 00.00000E+0 11.73194E+3 00.00000E+0 00.00000E+0 + -Vm 137.980 Beidellite_SBld-1(4.576H2O) -Ca0.185K0.104Si3.574Al2.238Mg0.090Fe0.112O10(OH)2:4.576H2O = 0.185Ca+2 + 0.090Mg+2 + 0.104K+ + 0.112Fe+3 + 2.238Al+3 - 7.704H+ + 3.574H4(SiO4) + 2.280H2O - log_k 4.290 - delta_h -193.685 #kJ/mol - # Enthalpy of formation: -7059.45 #kJ/mol #12GAI/BLA - -analytic -2.96421E+1 0E+0 1.01169E+4 0E+0 0E+0 +Ca0.185K0.104Si3.574Al2.238Mg0.090Fe0.112O10(OH)2:4.576H2O = +0.185Ca+2 +0.090Mg+2 +0.104K+ +0.112Fe+3 +2.238Al+3 -7.704H+ +3.574H4(SiO4) +2.280H2O + log_k +4.26 + delta_h -193.803 #kJ/mol +# Enthalpy of formation: -7059.450 kJ/mol 12GAI/BLA + -analytic -29.69283E+0 00.00000E+0 10.12304E+3 00.00000E+0 00.00000E+0 + -Vm 220.670 + +Beidellite-Ca +Ca0.17Al2.34Si3.66O10(OH)2 = +0.170Ca+2 +2.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k +5.77 + delta_h -207.635 #kJ/mol +# Enthalpy of formation: -5737.910 kJ/mol 15BLA/VIE + -analytic -30.60609E+0 00.00000E+0 10.84553E+3 00.00000E+0 00.00000E+0 + -Vm 134.100 + +Beidellite-K +K0.34Al2.34Si3.66O10(OH)2 = +0.340K+ +2.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k +4.60 + delta_h -189.102 #kJ/mol +# Enthalpy of formation: -5749.860 kJ/mol 15BLA/VIE + -analytic -28.52925E+0 00.00000E+0 98.77485E+2 00.00000E+0 00.00000E+0 + -Vm 133.220 + +Beidellite-Mg +Mg0.17Al2.34Si3.66O10(OH)2 = +0.170Mg+2 +2.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k +5.23 + delta_h -208.815 #kJ/mol +# Enthalpy of formation: -5723.810 kJ/mol 15BLA/VIE + -analytic -31.35282E+0 00.00000E+0 10.90717E+3 00.00000E+0 00.00000E+0 + -Vm 130.110 + +Beidellite-Na +Na0.34Al2.34Si3.66O10(OH)2 = +0.340Na+ +2.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k +5.10 + delta_h -197.720 #kJ/mol +# Enthalpy of formation: -5737.230 kJ/mol 15BLA/VIE + -analytic -29.53906E+0 00.00000E+0 10.32763E+3 00.00000E+0 00.00000E+0 + -Vm 132.490 + +BeO(cr) +BeO = -2.000H+ +1.000H2O +1.000Be+2 + log_k +6.72 + delta_h -60.276 #kJ/mol +# Enthalpy of formation: -608.354 kJ/mol 98CHA + -analytic -38.39902E-1 00.00000E+0 31.48435E+2 00.00000E+0 00.00000E+0 Berlinite -Al(PO4) = 1.000Al+3 - 2.000H+ + 1.000H2(PO4)- - log_k -0.570 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.7E-1 0E+0 0E+0 0E+0 0E+0 +Al(PO4) = +1.000Al+3 -2.000H+ +1.000H2(PO4)- + log_k -0.57 #96FAL/REA + -analytic -57.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Berndtite -SnS2 = 1.000Sn+4 - 2.000H+ + 2.000HS- - log_k -37.560 - delta_h 87.401 #kJ/mol - # Enthalpy of formation: -151.5 #kJ/mol #12GAM/GAJ - -analytic -2.2248E+1 0E+0 -4.56527E+3 0E+0 0E+0 +SnS2 = +1.000Sn+4 -2.000H+ +2.000HS- + log_k -37.56 + delta_h +87.389 #kJ/mol +# Enthalpy of formation: -151.500 kJ/mol 12GAM/GAJ + -analytic -22.25010E+0 00.00000E+0 -45.64645E+2 00.00000E+0 00.00000E+0 Berthierine(FeII) -(Fe2Al)(SiAl)O5(OH)4 = 2.000Al+3 + 1.000H4(SiO4) + 2.000Fe+2 + 5.000H2O - 10.000H+ - log_k 34.560 - delta_h -376.684 #kJ/mol - # Enthalpy of formation: -3770.46 #kJ/mol #15BLA/VIE - -analytic -3.14321E+1 0E+0 1.96755E+4 0E+0 0E+0 +(Fe2Al)(SiAl)O5(OH)4 = +2.000Fe+2 +2.000Al+3 -10.000H+ +1.000H4(SiO4) +5.000H2O + log_k +34.61 + delta_h -377.274 #kJ/mol +# Enthalpy of formation: -3770.460 kJ/mol 15BLA/VIE + -analytic -31.48557E+0 00.00000E+0 19.70639E+3 00.00000E+0 00.00000E+0 + -Vm 103.860 Berthierine(FeIII) -(Fe2.34Fe0.33Al0.33)(Si1.34Al0.66)O5(OH)4 = 0.330Fe+3 + 2.340Fe+2 + 0.990Al+3 - 8.640H+ + 1.340H4(SiO4) + 3.640H2O - log_k 28.800 - delta_h -300.177 #kJ/mol - # Enthalpy of formation: -3458.03 #kJ/mol #15BLA/VIE - -analytic -2.37887E+1 0E+0 1.56793E+4 0E+0 0E+0 +(Fe2.34Fe0.33Al0.33)(Si1.34Al0.66)O5(OH)4 = +0.330Fe+3 +2.340Fe+2 +0.990Al+3 -8.640H+ +1.340H4(SiO4) +3.640H2O + log_k +28.85 + delta_h -301.216 #kJ/mol +# Enthalpy of formation: -3458.030 kJ/mol 15BLA/VIE + -analytic -23.92078E+0 00.00000E+0 15.73361E+3 00.00000E+0 00.00000E+0 + -Vm 103.270 Berthierine_ISGS -(Si1.332Al0.668)(Al0.976Fe0.182Fe1.44Mg0.157)O5(OH)4 = 0.157Mg+2 + 0.182Fe+3 + 1.644Al+3 + 1.332H4(SiO4) + 1.440Fe+2 + 3.672H2O - 8.672H+ - log_k 27.930 - delta_h -318.385 #kJ/mol - # Enthalpy of formation: -3774.46 #kJ/mol #13BLA/GAI2 - -analytic -2.78486E+1 0E+0 1.66304E+4 0E+0 0E+0 +(Si1.332Al0.668)(Al0.976Fe0.182Fe1.44Mg0.157)O5(OH)4 = +0.157Mg+2 +0.182Fe+3 +1.440Fe+2 +1.644Al+3 -8.672H+ +1.332H4(SiO4) +3.672H2O + log_k +27.94 + delta_h -319.002 #kJ/mol +# Enthalpy of formation: -3774.460 kJ/mol 13BLA/GAI2 + -analytic -27.94675E+0 00.00000E+0 16.66263E+3 00.00000E+0 00.00000E+0 + -Vm 101.160 Berthierine_Lorraine -Fe0.608Fe0.936Mg0.37Al1.052Si1.52O5(OH)4 = 0.370Mg+2 + 0.936Fe+3 + 0.608Fe+2 + 1.052Al+3 - 7.920H+ + 1.520H4(SiO4) + 2.920H2O - log_k 1.030 - delta_h -162.510 #kJ/mol - # Enthalpy of formation: -3732.9 #kJ/mol #08GAI - -analytic -2.74405E+1 0E+0 8.48848E+3 0E+0 0E+0 +Fe0.608Fe0.936Mg0.37Al1.052Si1.52O5(OH)4 = +0.370Mg+2 +0.936Fe+3 +0.608Fe+2 +1.052Al+3 -7.920H+ +1.520H4(SiO4) +2.920H2O + log_k +1.01 + delta_h -163.677 #kJ/mol +# Enthalpy of formation: -3732.900 kJ/mol 08GAI + -analytic -27.66498E+0 00.00000E+0 85.49445E+2 00.00000E+0 00.00000E+0 + -Vm 103.800 + +BeSO4(alfa,cr) +BeSO4 = +1.000SO4-2 +1.000Be+2 + log_k +6.12 + delta_h -91.340 #kJ/mol +# Enthalpy of formation: -1200.800 kJ/mol 98CHA + -analytic -98.82081E-1 00.00000E+0 47.71020E+2 00.00000E+0 00.00000E+0 Bieberite -CoSO4:7H2O = 1.000Co+2 + 1.000SO4-2 + 7.000H2O - log_k -2.350 - delta_h 11.840 #kJ/mol - # Enthalpy of formation: -2979.59 #kJ/mol #74NAU/RYZ - -analytic -2.75724E-1 0E+0 -6.18445E+2 0E+0 0E+0 +CoSO4:7H2O = +1.000Co+2 +1.000SO4-2 +7.000H2O + log_k -2.35 + delta_h +11.840 #kJ/mol +# Enthalpy of formation: -2979.590 kJ/mol 74NAU/RYZ + -analytic -27.57210E-2 00.00000E+0 -61.84463E+1 00.00000E+0 00.00000E+0 Bischofite -MgCl2:6H2O = 1.000Mg+2 + 2.000Cl- + 6.000H2O - log_k 4.460 #84HAR/MOL - delta_h -8.710 #kJ/mol - # Enthalpy of formation: -2507.43 #kJ/mol - -analytic 2.93408E+0 0E+0 4.54954E+2 0E+0 0E+0 +MgCl2:6H2O = +1.000Mg+2 +2.000Cl- +6.000H2O + log_k +4.46 #84HAR/MOL + delta_h -8.710 #kJ/mol +# Enthalpy of formation: -2507.430 kJ/mol 84HAR/MOL + -analytic 29.34074E-1 00.00000E+0 45.49550E+1 00.00000E+0 00.00000E+0 Bloedite -Na2Mg(SO4)2:4H2O = 1.000Mg+2 + 2.000Na+ + 2.000SO4-2 + 4.000H2O - log_k -2.350 #84HAR/MOL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.35E+0 0E+0 0E+0 0E+0 0E+0 +Na2Mg(SO4)2:4H2O = +1.000Mg+2 +2.000Na+ +2.000SO4-2 +4.000H2O + log_k -2.35 #84HAR/MOL + -analytic -23.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Boehmite -AlO(OH) = 1.000Al+3 - 3.000H+ + 2.000H2O - log_k 7.620 - delta_h -113.660 #kJ/mol - # Enthalpy of formation: -996.4 #kJ/mol #95ROB/HEM - -analytic -1.22923E+1 0E+0 5.93687E+3 0E+0 0E+0 +AlO(OH) = +1.000Al+3 -3.000H+ +2.000H2O + log_k +7.62 + delta_h -113.660 #kJ/mol +# Enthalpy of formation: -996.400 kJ/mol 95ROB/HEM + -analytic -12.29238E+0 00.00000E+0 59.36875E+2 00.00000E+0 00.00000E+0 + +Br2(l) +Br2 = -2.000e- +2.000Br- + log_k -36.39 + delta_h +242.820 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic 61.50238E-1 00.00000E+0 -12.68337E+3 00.00000E+0 00.00000E+0 + +Brochantite +Cu4SO4(OH)6 = +4.000Cu+2 -6.000H+ +1.000SO4-2 +6.000H2O + log_k +15.54 + delta_h -176.191 #kJ/mol +# Enthalpy of formation: -2188.527 kJ/mol + -analytic -15.32734E+0 00.00000E+0 92.03097E+2 00.00000E+0 00.00000E+0 Brucite -Mg(OH)2 = 1.000Mg+2 - 2.000H+ + 2.000H2O - log_k 17.100 #03ALT/MET - delta_h -114.160 #kJ/mol - # Enthalpy of formation: -924.5 #kJ/mol #95ROB/HEM - -analytic -2.89994E+0 0E+0 5.96298E+3 0E+0 0E+0 +Mg(OH)2 = +1.000Mg+2 -2.000H+ +2.000H2O + log_k +17.10 #03ALT/MET + delta_h -114.160 #kJ/mol +# Enthalpy of formation: -924.500 kJ/mol 95ROB/HEM + -analytic -28.99973E-1 00.00000E+0 59.62992E+2 00.00000E+0 00.00000E+0 + -Vm 24.630 Brushite -Ca(HPO4):2H2O = 1.000Ca+2 - 1.000H+ + 1.000H2(PO4)- + 2.000H2O - log_k 0.600 #84NAN - delta_h -7.375 #kJ/mol - # Enthalpy of formation: -2409.885 #kJ/mol - -analytic -6.92043E-1 0E+0 3.85223E+2 0E+0 0E+0 +Ca(HPO4):2H2O = +1.000Ca+2 -1.000H+ +1.000H2(PO4)- +2.000H2O + log_k +0.60 #84NAN + delta_h -7.375 #kJ/mol +# Enthalpy of formation: -2409.884 kJ/mol + -analytic -69.20445E-2 00.00000E+0 38.52231E+1 00.00000E+0 00.00000E+0 Bunsenite -NiO = 1.000Ni+2 - 2.000H+ + 1.000H2O - log_k 12.480 - delta_h -101.142 #kJ/mol - # Enthalpy of formation: -239.7 #kJ/mol #05GAM/BUG - -analytic -5.23929E+0 0E+0 5.28301E+3 0E+0 0E+0 +NiO = +1.000Ni+2 -2.000H+ +1.000H2O + log_k +12.48 + delta_h -101.142 #kJ/mol +# Enthalpy of formation: -239.700 kJ/mol 05GAM/BUG + -analytic -52.39318E-1 00.00000E+0 52.83015E+2 00.00000E+0 00.00000E+0 Burkeite -Na6(CO3)(SO4)2 = 6.000Na+ + 1.000CO3-2 + 2.000SO4-2 - log_k -0.770 #84HAR/MOL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -7.7E-1 0E+0 0E+0 0E+0 0E+0 +Na6(CO3)(SO4)2 = +6.000Na+ +1.000CO3-2 +2.000SO4-2 + log_k -0.77 #84HAR/MOL + -analytic -77.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 C(cr) -C = 2.000H+ + 1.000CO3-2 - 1.000H2O - 1.000O2 - log_k 53.830 - delta_h -377.266 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #89COX/WAG - -analytic -1.22641E+1 0E+0 1.97059E+4 0E+0 0E+0 +C = +6.000H+ +4.000e- +1.000CO3-2 -3.000H2O + log_k -32.15 + delta_h +182.260 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic -21.94186E-2 00.00000E+0 -95.20103E+2 00.00000E+0 00.00000E+0 C2SH(alpha) -Ca2(HSiO4)(OH) = 2.000Ca+2 - 4.000H+ + 1.000H4(SiO4) + 1.000H2O - log_k 35.540 - delta_h -198.104 #kJ/mol - # Enthalpy of formation: -2634.92 #kJ/mol #10BLA/BOU1 - -analytic 8.3372E-1 0E+0 1.03477E+4 0E+0 0E+0 +Ca2(HSiO4)(OH) = +2.000Ca+2 -4.000H+ +1.000H4(SiO4) +1.000H2O + log_k +35.54 + delta_h -198.104 #kJ/mol +# Enthalpy of formation: -2634.920 kJ/mol 10BLA/BOU1 + -analytic 83.36690E-2 00.00000E+0 10.34769E+3 00.00000E+0 00.00000E+0 + -Vm 71.120 C3AH6 -Ca3Al2(OH)12 = 3.000Ca+2 + 2.000Al+3 - 12.000H+ + 12.000H2O - log_k 80.320 #10BLA/BOU2 - delta_h -584.260 #kJ/mol - # Enthalpy of formation: -5551.5 #kJ/mol #99SCH/NAV - -analytic -2.20378E+1 0E+0 3.0518E+4 0E+0 0E+0 +Ca3Al2(OH)12 = +3.000Ca+2 +2.000Al+3 -12.000H+ +12.000H2O + log_k +80.32 #10BLA/BOU2 + delta_h -584.260 #kJ/mol +# Enthalpy of formation: -5551.500 kJ/mol 99SCH/NAV + -analytic -22.03796E+0 00.00000E+0 30.51803E+3 00.00000E+0 00.00000E+0 + -Vm 149.520 C3FH6 -Ca3Fe2(OH)12 = 3.000Ca+2 + 2.000Fe+3 - 12.000H+ + 12.000H2O - log_k 72.390 - delta_h -509.370 #kJ/mol - # Enthalpy of formation: -4647.59 #kJ/mol #10BLA/BOU2 - -analytic -1.68477E+1 0E+0 2.66062E+4 0E+0 0E+0 +Ca3Fe2(OH)12 = +3.000Ca+2 +2.000Fe+3 -12.000H+ +12.000H2O + log_k +72.33 + delta_h -511.482 #kJ/mol +# Enthalpy of formation: -4647.590 kJ/mol 10BLA/BOU2 + -analytic -17.27780E+0 00.00000E+0 26.71657E+3 00.00000E+0 00.00000E+0 + -Vm 154.500 C4AH13 -Ca4Al2(OH)14:6H2O = 4.000Ca+2 + 2.000Al+3 - 14.000H+ + 20.000H2O - log_k 103.650 #10BLA/BOU2 - delta_h -647.400 #kJ/mol - # Enthalpy of formation: -8318 #kJ/mol #76HOU/STE - -analytic -9.76944E+0 0E+0 3.3816E+4 0E+0 0E+0 +Ca4Al2(OH)14:6H2O = +4.000Ca+2 +2.000Al+3 -14.000H+ +20.000H2O + log_k +103.65 #10BLA/BOU2 + delta_h -647.400 #kJ/mol +# Enthalpy of formation: -8318.000 kJ/mol 76HOU/STE + -analytic -97.69611E-1 00.00000E+0 33.81606E+3 00.00000E+0 00.00000E+0 + -Vm 269.200 C4FH13 -Ca4Fe2(OH)14:6H2O = 4.000Ca+2 + 2.000Fe+3 - 14.000H+ + 20.000H2O - log_k 95.160 - delta_h -569.200 #kJ/mol - # Enthalpy of formation: -7417.4 #kJ/mol #10BLA/BOU2 - -analytic -4.55941E+0 0E+0 2.97313E+4 0E+0 0E+0 - -CSH0.8 -Ca0.8SiO2.8:1.54H2O = 0.800Ca+2 - 1.600H+ + 1.000H4(SiO4) + 0.340H2O - log_k 11.050 #10BLA/BOU1 - delta_h -47.646 #kJ/mol - # Enthalpy of formation: -1945.13 #kJ/mol #10BLA/BOU1 - -analytic 2.70279E+0 0E+0 2.48872E+3 0E+0 0E+0 - -CSH1.2 -Ca1.2SiO3.2:2.06H2O = 1.200Ca+2 - 2.400H+ + 1.000H4(SiO4) + 1.260H2O - log_k 19.300 #10BLA/BOU1 - delta_h -88.600 #kJ/mol - # Enthalpy of formation: -2384.34 #kJ/mol #10BLA/BOU1 - -analytic 3.77797E+0 0E+0 4.62789E+3 0E+0 0E+0 - -CSH1.6 -Ca1.6SiO3.6:2.58H2O = 1.600Ca+2 - 3.200H+ + 1.000H4(SiO4) + 2.180H2O - log_k 28.000 #10BLA/BOU1 - delta_h -133.313 #kJ/mol - # Enthalpy of formation: -2819.79 #kJ/mol #10BLA/BOU1 - -analytic 4.6446E+0 0E+0 6.96341E+3 0E+0 0E+0 +Ca4Fe2(OH)14:6H2O = +4.000Ca+2 +2.000Fe+3 -14.000H+ +20.000H2O + log_k +95.08 + delta_h -571.312 #kJ/mol +# Enthalpy of formation: -7417.400 kJ/mol 10BLA/BOU2 + -analytic -50.09566E-1 00.00000E+0 29.84170E+3 00.00000E+0 00.00000E+0 + -Vm 274.400 Ca(Adipate)(s) -Ca(Adipate) = 1.000Ca+2 + 1.000Adipate-2 - log_k -3.300 #12GRI/GAR2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.3E+0 0E+0 0E+0 0E+0 0E+0 +Ca(Adipate) = +1.000Ca+2 +1.000Adipate-2 + log_k -3.30 #12GRI/GAR2 + -analytic -33.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +Ca(cr) +Ca = +1.000Ca+2 +2.000e- + log_k +96.85 + delta_h -543.000 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic 17.20484E-1 00.00000E+0 28.36287E+3 00.00000E+0 00.00000E+0 Ca(HGlu)2(s) -Ca(HGlu)2 = 1.000Ca+2 + 2.000HGlu- - log_k -4.190 #99VAN/GLA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.19E+0 0E+0 0E+0 0E+0 0E+0 +Ca(HGlu)2 = +1.000Ca+2 +2.000HGlu- + log_k -4.19 #99VAN/GLA + -analytic -41.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Ca(HIsa)2(cr) -Ca(HIsa)2 = 1.000Ca+2 + 2.000HIsa- - log_k -6.400 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.4E+0 0E+0 0E+0 0E+0 0E+0 +Ca(HIsa)2 = +1.000Ca+2 +2.000HIsa- + log_k -6.40 #05HUM/AND + -analytic -64.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Ca(HPO4)(s) -Ca(HPO4) = 1.000Ca+2 - 1.000H+ + 1.000H2(PO4)- - log_k 0.300 #84NAN - delta_h -24.098 #kJ/mol - # Enthalpy of formation: -1821.502 #kJ/mol - -analytic -3.92178E+0 0E+0 1.25872E+3 0E+0 0E+0 +Ca(HPO4) = +1.000Ca+2 -1.000H+ +1.000H2(PO4)- + log_k +0.30 #84NAN + delta_h -24.098 #kJ/mol +# Enthalpy of formation: -1821.502 kJ/mol + -analytic -39.21788E-1 00.00000E+0 12.58726E+2 00.00000E+0 00.00000E+0 Ca(NO3)2(s) -Ca(NO3)2 = 1.000Ca+2 + 2.000NO3- - log_k 5.890 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.89E+0 0E+0 0E+0 0E+0 0E+0 +Ca(NO3)2 = +1.000Ca+2 +2.000NO3- + log_k +5.89 #96FAL/REA + -analytic 58.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Ca(Ox):2H2O(s) -Ca(Ox):2H2O = 1.000Ca+2 + 1.000Ox-2 + 2.000H2O - log_k -8.300 #05HUM/AND - delta_h 25.200 #kJ/mol - # Enthalpy of formation: -1970.52 #kJ/mol - -analytic -3.88516E+0 0E+0 -1.31629E+3 0E+0 0E+0 +Ca(Ox):2H2O = +1.000Ca+2 +1.000Ox-2 +2.000H2O + log_k -8.30 #05HUM/AND + delta_h +25.200 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1970.520 kJ/mol + -analytic -38.85150E-1 00.00000E+0 -13.16288E+2 00.00000E+0 00.00000E+0 Ca(Ox):3H2O(s) -Ca(Ox):3H2O = 1.000Ca+2 + 1.000Ox-2 + 3.000H2O - log_k -8.190 #05HUM/AND - delta_h 29.700 #kJ/mol - # Enthalpy of formation: -2260.85 #kJ/mol - -analytic -2.98679E+0 0E+0 -1.55134E+3 0E+0 0E+0 +Ca(Ox):3H2O = +1.000Ca+2 +1.000Ox-2 +3.000H2O + log_k -8.19 #05HUM/AND + delta_h +29.700 #kJ/mol 05HUM/AND +# Enthalpy of formation: -2260.850 kJ/mol + -analytic -29.86783E-1 00.00000E+0 -15.51339E+2 00.00000E+0 00.00000E+0 Ca(Ox):H2O(s) -Ca(Ox):H2O = 1.000Ca+2 + 1.000Ox-2 + 1.000H2O - log_k -8.730 #05HUM/AND - delta_h 21.500 #kJ/mol - # Enthalpy of formation: -1680.99 #kJ/mol - -analytic -4.96337E+0 0E+0 -1.12302E+3 0E+0 0E+0 - -Ca(SO3)(s) -Ca(SO3) = 1.000Ca+2 + 1.000SO3-2 - log_k -6.500 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.5E+0 0E+0 0E+0 0E+0 0E+0 +Ca(Ox):H2O = +1.000Ca+2 +1.000Ox-2 +1.000H2O + log_k -8.73 #05HUM/AND + delta_h +21.500 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1680.990 kJ/mol + -analytic -49.63362E-1 00.00000E+0 -11.23023E+2 00.00000E+0 00.00000E+0 Ca(SeO3):H2O(s) -Ca(SeO3):H2O = 1.000Ca+2 + 1.000SeO3-2 + 1.000H2O - log_k -6.400 #05OLI/NOL - delta_h -11.190 #kJ/mol - # Enthalpy of formation: -1324.8 #kJ/mol #05OLI/NOL - -analytic -8.3604E+0 0E+0 5.84494E+2 0E+0 0E+0 +Ca(SeO3):H2O = +1.000Ca+2 +1.000SeO3-2 +1.000H2O + log_k -6.40 #05OLI/NOL + delta_h -11.190 #kJ/mol +# Enthalpy of formation: -1324.800 kJ/mol 05OLI/NOL + -analytic -83.60404E-1 00.00000E+0 58.44944E+1 00.00000E+0 00.00000E+0 Ca(SeO4):2H2O(s) -Ca(SeO4):2H2O = 1.000Ca+2 + 1.000SeO4-2 + 2.000H2O - log_k -2.680 #05OLI/NOL - delta_h -9.160 #kJ/mol - # Enthalpy of formation: -1709 #kJ/mol #05OLI/NOL - -analytic -4.28476E+0 0E+0 4.78459E+2 0E+0 0E+0 +Ca(SeO4):2H2O = +1.000Ca+2 +1.000SeO4-2 +2.000H2O + log_k -2.68 #05OLI/NOL + delta_h -9.160 #kJ/mol +# Enthalpy of formation: -1709.000 kJ/mol 05OLI/NOL + -analytic -42.84763E-1 00.00000E+0 47.84601E+1 00.00000E+0 00.00000E+0 -Ca(s) -Ca = 1.000Ca+2 + 1.000H2O - 2.000H+ - 0.500O2 - log_k 139.840 - delta_h -822.763 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #89COX/WAG - -analytic -4.30168E+0 0E+0 4.29758E+4 0E+0 0E+0 +Ca(SO3)(s) +Ca(SO3) = +1.000Ca+2 +1.000SO3-2 + log_k -6.50 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + -analytic -65.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +Ca0.5NpO2(OH)2:1.3H2O(cr) +Ca0.5NpO2(OH)2:1.3H2O = +0.500Ca+2 +1.000NpO2+ -2.000H+ +3.300H2O + log_k +12.30 #20GRE/GAO + -analytic 12.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Ca2(Pyrophos)(s) -Ca2(Pyrophos) = 2.000Ca+2 + 1.000Pyrophos-4 - log_k -15.500 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.55E+1 0E+0 0E+0 0E+0 0E+0 +Ca2(Pyrophos) = +2.000Ca+2 +1.000Pyrophos-4 + log_k -15.50 #88CHA/NEW + -analytic -15.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Ca2Cl2(OH)2:H2O(s) -Ca2Cl2(OH)2:H2O = 2.000Ca+2 - 2.000H+ + 2.000Cl- + 3.000H2O - log_k 26.530 #84HAR/MOL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.653E+1 0E+0 0E+0 0E+0 0E+0 +Ca2Cl2(OH)2:H2O = +2.000Ca+2 -2.000H+ +2.000Cl- +3.000H2O + log_k +26.53 #84HAR/MOL + -analytic 26.53000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Ca2Fe2O5(s) -Ca2Fe2O5 = 2.000Ca+2 + 2.000Fe+3 - 10.000H+ + 5.000H2O - log_k 56.760 - delta_h -473.870 #kJ/mol - # Enthalpy of formation: -2138.3 #kJ/mol - -analytic -2.62583E+1 0E+0 2.47519E+4 0E+0 0E+0 +Ca2Fe2O5 = +2.000Ca+2 +2.000Fe+3 -10.000H+ +5.000H2O + log_k +56.74 + delta_h -476.962 #kJ/mol +# Enthalpy of formation: -2138.300 kJ/mol 95ROB/HEM + -analytic -26.82016E+0 00.00000E+0 24.91346E+3 00.00000E+0 00.00000E+0 Ca2ZrSi3O12(cr) -Ca2ZrSi3O12 = 2.000Ca+2 - 8.000H+ + 3.000H4(SiO4) + 1.000Zr+4 - 2.000H2O + 1.000O2 - log_k -154.250 - delta_h 764.444 #kJ/mol - # Enthalpy of formation: -6283 #kJ/mol #05BRO/CUR - -analytic -2.03254E+1 0E+0 -3.99296E+4 0E+0 0E+0 +Ca2ZrSi3O12 = +2.000Ca+2 -12.000H+ -4.000e- +3.000H4(SiO4) +1.000Zr+4 + log_k -68.27 + delta_h +204.918 #kJ/mol +# Enthalpy of formation: -6283.000 kJ/mol 05BRO/CUR + -analytic -32.36991E+0 00.00000E+0 -10.70361E+3 00.00000E+0 00.00000E+0 Ca3(AsO4)2:xH2O -Ca3(AsO4)2 = 3.000Ca+2 + 2.000AsO4-3 - log_k -21.000 #11GRI/COL4 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.1E+1 0E+0 0E+0 0E+0 0E+0 +Ca3(AsO4)2 = +3.000Ca+2 +2.000AsO4-3 + log_k -21.00 #11GRI/COL4 + -analytic -21.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Ca3(Cit)2:4H2O(s) -Ca3(Cit)2:4H2O = 3.000Ca+2 + 2.000Cit-3 + 4.000H2O - log_k -17.900 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.79E+1 0E+0 0E+0 0E+0 0E+0 +Ca3(Cit)2:4H2O = +3.000Ca+2 +2.000Cit-3 +4.000H2O + log_k -17.90 #05HUM/AND + -analytic -17.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Ca3(PO4)2(alfa) -Ca3(PO4)2 = 3.000Ca+2 - 4.000H+ + 2.000H2(PO4)- - log_k 10.220 #84NAN - delta_h -125.300 #kJ/mol - # Enthalpy of formation: -4108.9 #kJ/mol - -analytic -1.17316E+1 0E+0 6.54487E+3 0E+0 0E+0 +Ca3(PO4)2 = +3.000Ca+2 -4.000H+ +2.000H2(PO4)- + log_k +10.22 #84NAN + delta_h -125.300 #kJ/mol +# Enthalpy of formation: -4108.898 kJ/mol + -analytic -11.73162E+0 00.00000E+0 65.44875E+2 00.00000E+0 00.00000E+0 Ca3B2O6(s) -Ca3B2O6 = 3.000Ca+2 - 4.000H+ + 2.000B(OH)4- - 2.000H2O - log_k 40.580 - delta_h -318.306 #kJ/mol - # Enthalpy of formation: -3429.266 #kJ/mol - -analytic -1.51847E+1 0E+0 1.66263E+4 0E+0 0E+0 +Ca3B2O6 = +3.000Ca+2 -4.000H+ +2.000B(OH)4- -2.000H2O + log_k +40.58 + delta_h -318.306 #kJ/mol +# Enthalpy of formation: -3429.266 kJ/mol + -analytic -15.18482E+0 00.00000E+0 16.62628E+3 00.00000E+0 00.00000E+0 Ca3ZrSi2O9(cr) -Ca3ZrSi2O9 = 3.000Ca+2 - 10.000H+ + 2.000H4(SiO4) + 1.000Zr+4 + 1.000H2O - log_k 47.870 - delta_h -416.718 #kJ/mol - # Enthalpy of formation: -5029 #kJ/mol #05BRO/CUR - -analytic -2.51358E+1 0E+0 2.17667E+4 0E+0 0E+0 +Ca3ZrSi2O9 = +3.000Ca+2 -10.000H+ +2.000H4(SiO4) +1.000Zr+4 +1.000H2O + log_k +47.87 + delta_h -416.718 #kJ/mol +# Enthalpy of formation: -5029.000 kJ/mol 05BRO/CUR + -analytic -25.13586E+0 00.00000E+0 21.76670E+3 00.00000E+0 00.00000E+0 Ca4Al2O6(CrO4):15H2O(s) -Ca4Al2O6(CrO4):15H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000CrO4-2 + 21.000H2O - log_k 71.360 #01PER/PAL - delta_h -545.980 #kJ/mol #01PER/PAL - # Enthalpy of formation: -9584.25 #kJ/mol - -analytic -2.42914E+1 0E+0 2.85185E+4 0E+0 0E+0 +Ca4Al2O6(CrO4):15H2O = +4.000Ca+2 +2.000Al+3 -12.000H+ +1.000CrO4-2 +21.000H2O + log_k +71.36 #01PER/PAL + delta_h -545.980 #kJ/mol 01PER/PAL +# Enthalpy of formation: -9584.250 kJ/mol + -analytic -24.29159E+0 00.00000E+0 28.51852E+3 00.00000E+0 00.00000E+0 Ca4Cl2(OH)6:13H2O(s) -Ca4Cl2(OH)6:13H2O = 4.000Ca+2 - 6.000H+ + 2.000Cl- + 19.000H2O - log_k 68.730 #84HAR/MOL - delta_h -271.930 #kJ/mol - # Enthalpy of formation: -7665 #kJ/mol #82WAG/EVA - -analytic 2.109E+1 0E+0 1.42039E+4 0E+0 0E+0 +Ca4Cl2(OH)6:13H2O = +4.000Ca+2 -6.000H+ +2.000Cl- +19.000H2O + log_k +68.73 #84HAR/MOL + delta_h -271.930 #kJ/mol +# Enthalpy of formation: -7665.000 kJ/mol 82WAG/EVA + -analytic 21.08991E+0 00.00000E+0 14.20389E+3 00.00000E+0 00.00000E+0 Ca4H(PO4)3:2.5H2O(s) -Ca4H(PO4)3:2.5H2O = 4.000Ca+2 - 5.000H+ + 3.000H2(PO4)- + 2.500H2O - log_k 11.810 #84NAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.181E+1 0E+0 0E+0 0E+0 0E+0 +Ca4H(PO4)3:2.5H2O = +4.000Ca+2 -5.000H+ +3.000H2(PO4)- +2.500H2O + log_k +11.81 #84NAN + -analytic 11.81000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Ca6(Al(OH)6)2(CrO4)3:26H2O(s) -Ca6(Al(OH)6)2(CrO4)3:26H2O = 6.000Ca+2 + 2.000Al+3 - 12.000H+ + 3.000CrO4-2 + 38.000H2O - log_k 60.280 #00PER/PAL - delta_h -509.590 #kJ/mol #00PER/PAL - # Enthalpy of formation: -17323.75 #kJ/mol - -analytic -2.89962E+1 0E+0 2.66177E+4 0E+0 0E+0 +Ca6(Al(OH)6)2(CrO4)3:26H2O = +6.000Ca+2 +2.000Al+3 -12.000H+ +3.000CrO4-2 +38.000H2O + log_k +60.28 #00PER/PAL + delta_h -509.590 #kJ/mol 00PER/PAL +# Enthalpy of formation: -17323.750kJ/mol + -analytic -28.99634E+0 00.00000E+0 26.61774E+3 00.00000E+0 00.00000E+0 CaB2O4(s) -CaB2O4 = 1.000Ca+2 + 2.000B(OH)4- - 4.000H2O - log_k -2.180 - delta_h -58.908 #kJ/mol - # Enthalpy of formation: -2031.004 #kJ/mol - -analytic -1.25002E+1 0E+0 3.07697E+3 0E+0 0E+0 +CaB2O4 = +1.000Ca+2 +2.000B(OH)4- -4.000H2O + log_k -2.18 + delta_h -58.894 #kJ/mol +# Enthalpy of formation: -2031.019 kJ/mol + -analytic -12.49779E+0 00.00000E+0 30.76248E+2 00.00000E+0 00.00000E+0 CaB4O7(s) -CaB4O7 = 1.000Ca+2 + 2.000H+ + 4.000B(OH)4- - 9.000H2O - log_k -23.440 - delta_h 9.373 #kJ/mol - # Enthalpy of formation: -3360.367 #kJ/mol - -analytic -2.17979E+1 0E+0 -4.89585E+2 0E+0 0E+0 - -CaCO3:H2O(s) -CaCO3:H2O = 1.000Ca+2 + 1.000CO3-2 + 1.000H2O - log_k -7.600 #73HUL/TUR - delta_h -5.770 #kJ/mol - # Enthalpy of formation: -1498.29 #kJ/mol #73HUL/TUR - -analytic -8.61086E+0 0E+0 3.01388E+2 0E+0 0E+0 +CaB4O7 = +1.000Ca+2 +2.000H+ +4.000B(OH)4- -9.000H2O + log_k -23.44 + delta_h +9.371 #kJ/mol +# Enthalpy of formation: -3360.367 kJ/mol + -analytic -21.79827E+0 00.00000E+0 -48.94814E+1 00.00000E+0 00.00000E+0 CaCl2:2H2O(cr) -CaCl2:2H2O = 1.000Ca+2 + 2.000Cl- + 2.000H2O - log_k 7.950 - delta_h -44.790 #kJ/mol - # Enthalpy of formation: -1404.03 #kJ/mol #87GAR/PAR - -analytic 1.0314E-1 0E+0 2.33954E+3 0E+0 0E+0 +CaCl2:2H2O = +1.000Ca+2 +2.000Cl- +2.000H2O + log_k +7.95 + delta_h -44.790 #kJ/mol +# Enthalpy of formation: -1404.030 kJ/mol 87GAR/PAR + -analytic 10.31288E-2 00.00000E+0 23.39545E+2 00.00000E+0 00.00000E+0 CaCl2:4H2O(cr) -CaCl2:4H2O = 1.000Ca+2 + 2.000Cl- + 4.000H2O - log_k 5.350 - delta_h -11.310 #kJ/mol - # Enthalpy of formation: -2009.17 #kJ/mol #87GAR/PAR - -analytic 3.36858E+0 0E+0 5.90762E+2 0E+0 0E+0 +CaCl2:4H2O = +1.000Ca+2 +2.000Cl- +4.000H2O + log_k +5.35 + delta_h -11.310 #kJ/mol +# Enthalpy of formation: -2009.170 kJ/mol 87GAR/PAR + -analytic 33.68573E-1 00.00000E+0 59.07624E+1 00.00000E+0 00.00000E+0 CaCl2:H2O(s) -CaCl2:H2O = 1.000Ca+2 + 2.000Cl- + 1.000H2O - log_k 7.850 - delta_h -52.160 #kJ/mol - # Enthalpy of formation: -1110.83 #kJ/mol #87GAR/PAR - -analytic -1.28803E+0 0E+0 2.7245E+3 0E+0 0E+0 +CaCl2:H2O = +1.000Ca+2 +2.000Cl- +1.000H2O + log_k +7.85 + delta_h -52.160 #kJ/mol +# Enthalpy of formation: -1110.830 kJ/mol 87GAR/PAR + -analytic -12.88040E-1 00.00000E+0 27.24507E+2 00.00000E+0 00.00000E+0 + +CaCO3:H2O(s) +CaCO3:H2O = +1.000Ca+2 +1.000CO3-2 +1.000H2O + log_k -7.60 #73HUL/TUR + delta_h -5.770 #kJ/mol +# Enthalpy of formation: -1498.290 kJ/mol 73HUL/TUR + -analytic -86.10861E-1 00.00000E+0 30.13881E+1 00.00000E+0 00.00000E+0 CaCrO4(s) -CaCrO4 = 1.000Ca+2 + 1.000CrO4-2 - log_k -3.150 #03DEA - delta_h -22.814 #kJ/mol - # Enthalpy of formation: -1399.186 #kJ/mol - -analytic -7.14684E+0 0E+0 1.19166E+3 0E+0 0E+0 - -CaF2:6H2O(s) -CaF2:6H2O = 1.000Ca+2 + 2.000F- + 6.000H2O - log_k -5.480 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.48E+0 0E+0 0E+0 0E+0 0E+0 - -CaFe2O4(s) -CaFe2O4 = 1.000Ca+2 + 2.000Fe+3 - 8.000H+ + 4.000H2O - log_k 21.240 #79ROB - delta_h -263.980 #kJ/mol - # Enthalpy of formation: -1520.34 #kJ/mol - -analytic -2.50072E+1 0E+0 1.37886E+4 0E+0 0E+0 - -CaI2(s) -CaI2 = 1.000Ca+2 + 2.000I- - log_k 22.500 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.25E+1 0E+0 0E+0 0E+0 0E+0 - -CaMg3(CO3)4(s) -CaMg3(CO3)4 = 1.000Ca+2 + 3.000Mg+2 + 4.000CO3-2 - log_k -30.810 # - delta_h -112.340 #kJ/mol - # Enthalpy of formation: -4532.58 #kJ/mol #73HEM/ROB - -analytic -5.04911E+1 0E+0 5.86792E+3 0E+0 0E+0 - -CaMoO4(s) -CaMoO4 = 1.000Ca+2 + 1.000MoO4-2 - log_k -7.900 - delta_h 1.424 #kJ/mol - # Enthalpy of formation: -1541.424 #kJ/mol - -analytic -7.65053E+0 0E+0 -7.43806E+1 0E+0 0E+0 - -CaO(cr) -CaO = 1.000Ca+2 - 2.000H+ + 1.000H2O - log_k 32.700 - delta_h -193.910 #kJ/mol - # Enthalpy of formation: -634.92 #kJ/mol #89COX/WAG - -analytic -1.27152E+0 0E+0 1.01286E+4 0E+0 0E+0 - -CaSn(OH)6(s) -CaSn(OH)6 = 1.000Ca+2 + 1.000Sn+4 - 6.000H+ + 6.000H2O - log_k -0.740 #Log K¿ estimated as the mean value of data in 00LOT/OCH2 (uncertainty to include both values) recalculated using values of Sn(OH)6-2 selected in this work - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -7.4E-1 0E+0 0E+0 0E+0 0E+0 - -CaU2O7:3H2O(cr) -CaU2O7:3H2O = 1.000Ca+2 + 2.000UO2+2 - 6.000H+ + 6.000H2O - log_k 23.400 #05ALT/NEC - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.34E+1 0E+0 0E+0 0E+0 0E+0 +CaCrO4 = +1.000Ca+2 +1.000CrO4-2 + log_k -3.15 #03DEA + delta_h -22.807 #kJ/mol +# Enthalpy of formation: -1399.193 kJ/mol + -analytic -71.45615E-1 00.00000E+0 11.91293E+2 00.00000E+0 00.00000E+0 Cadmoselite -CdSe = 1.000Cd+2 - 1.000H+ + 1.000HSe- - log_k -18.680 - delta_h 81.480 #kJ/mol - # Enthalpy of formation: -143.1 #kJ/mol #05OLI/NOL - -analytic -4.40534E+0 0E+0 -4.25599E+3 0E+0 0E+0 +CdSe = +1.000Cd+2 -1.000H+ +1.000HSe- + log_k -18.68 + delta_h +81.480 #kJ/mol +# Enthalpy of formation: -143.100 kJ/mol 05OLI/NOL + -analytic -44.05317E-1 00.00000E+0 -42.55997E+2 00.00000E+0 00.00000E+0 + +CaF2:6H2O(s) +CaF2:6H2O = +1.000Ca+2 +2.000F- +6.000H2O + log_k -5.48 #96FAL/REA + -analytic -54.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +CaFe2O4(s) +CaFe2O4 = +1.000Ca+2 +2.000Fe+3 -8.000H+ +4.000H2O + log_k +21.24 #79ROB + delta_h -263.980 #kJ/mol 79ROB +# Enthalpy of formation: -1522.452 kJ/mol + -analytic -25.00731E+0 00.00000E+0 13.78864E+3 00.00000E+0 00.00000E+0 + +CaI2(s) +CaI2 = +1.000Ca+2 +2.000I- + log_k +22.50 #96FAL/REA + -analytic 22.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Calcite -CaCO3 = 1.000Ca+2 + 1.000CO3-2 - log_k -8.480 #82PLUM/BUS - delta_h -10.620 #kJ/mol #82PLUM/BUS - # Enthalpy of formation: -1207.61 #kJ/mol - -analytic -1.03405E+1 0E+0 5.5472E+2 0E+0 0E+0 +CaCO3 = +1.000Ca+2 +1.000CO3-2 + log_k -8.48 #82PLUM/BUS + delta_h -10.620 #kJ/mol 82PLUM/BUS +# Enthalpy of formation: -1207.610 kJ/mol + -analytic -10.34054E+0 00.00000E+0 55.47212E+1 00.00000E+0 00.00000E+0 + -Vm 36.930 + +CaMg3(CO3)4(s) +CaMg3(CO3)4 = +1.000Ca+2 +3.000Mg+2 +4.000CO3-2 + log_k -30.81 + delta_h -112.340 #kJ/mol +# Enthalpy of formation: -4532.580 kJ/mol 73HEM/ROB + -analytic -50.49112E+0 00.00000E+0 58.67927E+2 00.00000E+0 00.00000E+0 + +CaMoO4(s) +CaMoO4 = +1.000Ca+2 +1.000MoO4-2 + log_k -7.90 + delta_h +1.427 #kJ/mol +# Enthalpy of formation: -1541.427 kJ/mol + -analytic -76.50000E-1 00.00000E+0 -74.53740E+0 00.00000E+0 00.00000E+0 + +CaO(cr) +CaO = +1.000Ca+2 -2.000H+ +1.000H2O + log_k +32.70 + delta_h -193.910 #kJ/mol +# Enthalpy of formation: -634.920 kJ/mol 89COX/WAG + -analytic -12.71574E-1 00.00000E+0 10.12862E+3 00.00000E+0 00.00000E+0 Carnallite -KMgCl3:6H2O = 1.000Mg+2 + 1.000K+ + 3.000Cl- + 6.000H2O - log_k 4.330 #84HAR/MOL - delta_h 9.339 #kJ/mol - # Enthalpy of formation: -2944.699 #kJ/mol #74NAU/RYZ - -analytic 5.96612E+0 0E+0 -4.87809E+2 0E+0 0E+0 +KMgCl3:6H2O = +1.000Mg+2 +1.000K+ +3.000Cl- +6.000H2O + log_k +4.33 #84HAR/MOL + delta_h +9.339 #kJ/mol +# Enthalpy of formation: -2944.699 kJ/mol 74NAU/RYZ + -analytic 59.66123E-1 00.00000E+0 -48.78099E+1 00.00000E+0 00.00000E+0 + +CaSn(OH)6(s) +CaSn(OH)6 = +1.000Ca+2 +1.000Sn+4 -6.000H+ +6.000H2O + log_k -0.74 #Log Kº estimated as the mean value of data in 00LOT/OCH2 (uncertainty to include both values) recalculated using values of Sn(OH)6-2 selected in this work + -analytic -74.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Cassiterite -SnO2 = 1.000Sn+4 - 4.000H+ + 2.000H2O - log_k -15.600 - delta_h -25.529 #kJ/mol - # Enthalpy of formation: -577.63 #kJ/mol #12GAM/GAJ - -analytic -2.00725E+1 0E+0 1.33347E+3 0E+0 0E+0 +SnO2 = +1.000Sn+4 -4.000H+ +2.000H2O + log_k -15.60 + delta_h -25.541 #kJ/mol +# Enthalpy of formation: -577.630 kJ/mol 12GAM/GAJ + -analytic -20.07459E+0 00.00000E+0 13.34099E+2 00.00000E+0 00.00000E+0 Cattierite -CoS2 = 1.000Co+2 + 2.000HS- - 1.000H2O + 0.500O2 - log_k -62.970 - delta_h 340.463 #kJ/mol - # Enthalpy of formation: -150.9 #kJ/mol #95ROB/HEM - -analytic -3.32353E+0 0E+0 -1.77836E+4 0E+0 0E+0 +CoS2 = +1.000Co+2 -2.000H+ -2.000e- +2.000HS- + log_k -19.98 + delta_h +60.700 #kJ/mol +# Enthalpy of formation: -150.900 kJ/mol 95ROB/HEM + -analytic -93.45816E-1 00.00000E+0 -31.70582E+2 00.00000E+0 00.00000E+0 + +CaU2O7:3H2O(cr) +CaU2O7:3H2O = +1.000Ca+2 +2.000UO2+2 -6.000H+ +6.000H2O + log_k +23.40 #05ALT/NEC + -analytic 23.40000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Cd(CO3)(s) -Cd(CO3) = 1.000Cd+2 + 1.000CO3-2 - log_k -12.100 #91RAI/FEL1 - delta_h 1.482 #kJ/mol - # Enthalpy of formation: -752.632 #kJ/mol - -analytic -1.18404E+1 0E+0 -7.74101E+1 0E+0 0E+0 - -Cd(OH)2(s) -Cd(OH)2 = 1.000Cd+2 - 2.000H+ + 2.000H2O - log_k 13.860 #91RAI/FEL1 - delta_h -87.730 #kJ/mol - # Enthalpy of formation: -559.85 #kJ/mol - -analytic -1.50961E+0 0E+0 4.58245E+3 0E+0 0E+0 - -Cd(SO4)(cr) -Cd(SO4) = 1.000Cd+2 + 1.000SO4-2 - log_k -0.160 - delta_h -51.980 #kJ/mol - # Enthalpy of formation: -933.28 #kJ/mol #82WAG/EVA - -analytic -9.26649E+0 0E+0 2.7151E+3 0E+0 0E+0 - -Cd(SO4):2.67H2O(cr) -Cd(SO4):2.67H2O = 1.000Cd+2 + 1.000SO4-2 + 2.670H2O - log_k -1.550 - delta_h -20.126 #kJ/mol - # Enthalpy of formation: -1728.3 #kJ/mol #89COX/WAG - -analytic -5.07592E+0 0E+0 1.05125E+3 0E+0 0E+0 - -Cd(SeCn)2(cr) -Cd(SeCn)2 = 1.000Cd+2 + 2.000H+ + 2.000Cn- + 2.000HSe- - 2.000H2O + 1.000O2 - log_k -117.730 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.1773E+2 0E+0 0E+0 0E+0 0E+0 +Cd(CO3) = +1.000Cd+2 +1.000CO3-2 + log_k -12.10 #91RAI/FEL1 + delta_h +1.482 #kJ/mol +# Enthalpy of formation: -752.633 kJ/mol + -analytic -11.84036E+0 00.00000E+0 -77.41025E+0 00.00000E+0 00.00000E+0 Cd(cr) -Cd = 1.000Cd+2 + 1.000H2O - 2.000H+ - 0.500O2 - log_k 56.610 - delta_h -355.683 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #89COX/WAG - -analytic -5.7029E+0 0E+0 1.85786E+4 0E+0 0E+0 +Cd = +1.000Cd+2 +2.000e- + log_k +13.62 + delta_h -75.920 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic 31.93869E-2 00.00000E+0 39.65578E+2 00.00000E+0 00.00000E+0 + +Cd(OH)2(s) +Cd(OH)2 = +1.000Cd+2 -2.000H+ +2.000H2O + log_k +13.86 #91RAI/FEL1 + delta_h -87.730 #kJ/mol +# Enthalpy of formation: -559.850 kJ/mol + -analytic -15.09636E-1 00.00000E+0 45.82457E+2 00.00000E+0 00.00000E+0 + +Cd(SO4)(cr) +Cd(SO4) = +1.000Cd+2 +1.000SO4-2 + log_k -0.16 + delta_h -51.980 #kJ/mol +# Enthalpy of formation: -933.280 kJ/mol 82WAG/EVA + -analytic -92.66505E-1 00.00000E+0 27.15104E+2 00.00000E+0 00.00000E+0 + +Cd(SO4):2.67H2O(cr) +Cd(SO4):2.67H2O = +1.000Cd+2 +1.000SO4-2 +2.670H2O + log_k -1.55 + delta_h -20.126 #kJ/mol +# Enthalpy of formation: -1728.300 kJ/mol 89COX/WAG + -analytic -50.75924E-1 00.00000E+0 10.51254E+2 00.00000E+0 00.00000E+0 Cd3(AsO4)2(s) -Cd3(AsO4)2 = 3.000Cd+2 + 2.000AsO4-3 - log_k -32.620 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.262E+1 0E+0 0E+0 0E+0 0E+0 +Cd3(AsO4)2 = +3.000Cd+2 +2.000AsO4-3 + log_k -32.62 + -analytic -32.62000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Cd3(PO4)2(s) -Cd3(PO4)2 = 3.000Cd+2 - 4.000H+ + 2.000H2(PO4)- - log_k 8.970 - delta_h -206.960 #kJ/mol - # Enthalpy of formation: -2626 #kJ/mol #01BEN/JEM - -analytic -2.72878E+1 0E+0 1.08103E+4 0E+0 0E+0 +Cd3(PO4)2 = +3.000Cd+2 -4.000H+ +2.000H2(PO4)- + log_k +8.97 + delta_h -206.960 #kJ/mol +# Enthalpy of formation: -2626.000 kJ/mol 01BEN/JEM + -analytic -27.28784E+0 00.00000E+0 10.81027E+3 00.00000E+0 00.00000E+0 Cd5(PO4)3Cl(cr) -Cd5(PO4)3Cl = 5.000Cd+2 - 6.000H+ + 1.000Cl- + 3.000H2(PO4)- - log_k 12.670 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.267E+1 0E+0 0E+0 0E+0 0E+0 +Cd5(PO4)3Cl = +5.000Cd+2 -6.000H+ +1.000Cl- +3.000H2(PO4)- + log_k +12.67 + -analytic 12.67000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Cd5(PO4)3OH(cr) -Cd5(PO4)3OH = 5.000Cd+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O - log_k 19.840 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.984E+1 0E+0 0E+0 0E+0 0E+0 +Cd5(PO4)3OH = +5.000Cd+2 -7.000H+ +3.000H2(PO4)- +1.000H2O + log_k +19.84 + -analytic 19.84000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 CdB2O4(s) -CdB2O4 = 1.000Cd+2 + 2.000B(OH)4- - 4.000H2O - log_k -8.640 #91BAL/NOR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -8.64E+0 0E+0 0E+0 0E+0 0E+0 +CdB2O4 = +1.000Cd+2 +2.000B(OH)4- -4.000H2O + log_k -8.64 #91BAL/NOR + -analytic -86.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 CdCl2(s) -CdCl2 = 1.000Cd+2 + 2.000Cl- - log_k -0.660 - delta_h -18.580 #kJ/mol - # Enthalpy of formation: -391.5 #kJ/mol #74NAU/RYZ - -analytic -3.91507E+0 0E+0 9.705E+2 0E+0 0E+0 +CdCl2 = +1.000Cd+2 +2.000Cl- + log_k -0.66 + delta_h -18.580 #kJ/mol +# Enthalpy of formation: -391.500 kJ/mol 74NAU/RYZ + -analytic -39.15076E-1 00.00000E+0 97.05010E+1 00.00000E+0 00.00000E+0 CdCl2:2.5H2O(s) -CdCl2:2.5H2O = 1.000Cd+2 + 2.000Cl- + 2.500H2O - log_k -1.900 - delta_h 7.285 #kJ/mol - # Enthalpy of formation: -1131.94 #kJ/mol #82WAG/EVA - -analytic -6.23725E-1 0E+0 -3.80521E+2 0E+0 0E+0 +CdCl2:2.5H2O = +1.000Cd+2 +2.000Cl- +2.500H2O + log_k -1.90 + delta_h +7.285 #kJ/mol +# Enthalpy of formation: -1131.940 kJ/mol 82WAG/EVA + -analytic -62.37228E-2 00.00000E+0 -38.05221E+1 00.00000E+0 00.00000E+0 CdCl2:H2O(cr) -CdCl2:H2O = 1.000Cd+2 + 2.000Cl- + 1.000H2O - log_k -1.690 - delta_h -7.470 #kJ/mol - # Enthalpy of formation: -688.44 #kJ/mol #82WAG/EVA - -analytic -2.99869E+0 0E+0 3.90185E+2 0E+0 0E+0 +CdCl2:H2O = +1.000Cd+2 +2.000Cl- +1.000H2O + log_k -1.69 + delta_h -7.470 #kJ/mol +# Enthalpy of formation: -688.440 kJ/mol 82WAG/EVA + -analytic -29.98688E-1 00.00000E+0 39.01853E+1 00.00000E+0 00.00000E+0 CdO(s) -CdO = 1.000Cd+2 - 2.000H+ + 1.000H2O - log_k 15.100 - delta_h -103.400 #kJ/mol - # Enthalpy of formation: -258.35 #kJ/mol #89COX/WAG - -analytic -3.01488E+0 0E+0 5.40095E+3 0E+0 0E+0 +CdO = +1.000Cd+2 -2.000H+ +1.000H2O + log_k +15.10 + delta_h -103.400 #kJ/mol +# Enthalpy of formation: -258.350 kJ/mol 89COX/WAG + -analytic -30.14902E-1 00.00000E+0 54.00958E+2 00.00000E+0 00.00000E+0 CdS(s) -CdS = 1.000Cd+2 - 1.000H+ + 1.000HS- - log_k -14.820 #99WAN/TES - delta_h 56.570 #kJ/mol - # Enthalpy of formation: -148.79 #kJ/mol #06DEO/NAV - -analytic -4.90938E+0 0E+0 -2.95485E+3 0E+0 0E+0 +CdS = +1.000Cd+2 -1.000H+ +1.000HS- + log_k -14.82 #99WAN/TES + delta_h +56.570 #kJ/mol +# Enthalpy of formation: -148.790 kJ/mol 06DEO/NAV + -analytic -49.09361E-1 00.00000E+0 -29.54857E+2 00.00000E+0 00.00000E+0 CdSiO3(cr) -CdSiO3 = 1.000Cd+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O - log_k 7.790 - delta_h -62.194 #kJ/mol - # Enthalpy of formation: -1189.09 #kJ/mol #77BAR/KNA - -analytic -3.10591E+0 0E+0 3.24861E+3 0E+0 0E+0 +CdSiO3 = +1.000Cd+2 -2.000H+ +1.000H4(SiO4) -1.000H2O + log_k +7.79 + delta_h -62.194 #kJ/mol +# Enthalpy of formation: -1189.090 kJ/mol 77BAR/KNA + -analytic -31.05921E-1 00.00000E+0 32.48619E+2 00.00000E+0 00.00000E+0 Celadonite-Fe -KFeAlSi4O10(OH)2 = 1.000K+ + 1.000Fe+2 + 1.000Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O - log_k 10.220 - delta_h -103.866 #kJ/mol - # Enthalpy of formation: -5478.13 #kJ/mol #02 - -analytic -7.97652E+0 0E+0 5.42529E+3 0E+0 0E+0 +KFeAlSi4O10(OH)2 = +1.000K+ +1.000Fe+2 +1.000Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k +6.45 + delta_h -104.161 #kJ/mol +# Enthalpy of formation: -5478.130 kJ/mol 02PAR/VID + -analytic -11.79822E+0 00.00000E+0 54.40708E+2 00.00000E+0 00.00000E+0 + -Vm 143.010 Celadonite-Mg -KMgAlSi4O10(OH)2 = 1.000Mg+2 + 1.000K+ + 1.000Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O - log_k 10.220 - delta_h -124.256 #kJ/mol - # Enthalpy of formation: -5834.74 #kJ/mol #02PAR/VID - -analytic -1.15487E+1 0E+0 6.49033E+3 0E+0 0E+0 +KMgAlSi4O10(OH)2 = +1.000Mg+2 +1.000K+ +1.000Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k +10.20 + delta_h -124.256 #kJ/mol +# Enthalpy of formation: -5834.740 kJ/mol 02PAR/VID + -analytic -11.56872E+0 00.00000E+0 64.90343E+2 00.00000E+0 00.00000E+0 + -Vm 139.620 Celestite -Sr(SO4) = 1.000Sr+2 + 1.000SO4-2 - log_k -6.620 #06BLA/IGN - delta_h -2.451 #kJ/mol - # Enthalpy of formation: -1457.788 #kJ/mol - -analytic -7.0494E+0 0E+0 1.28024E+2 0E+0 0E+0 +Sr(SO4) = +1.000Sr+2 +1.000SO4-2 + log_k -6.62 #06BLA/IGN + delta_h -2.451 #kJ/mol +# Enthalpy of formation: -1457.789 kJ/mol + -analytic -70.49397E-1 00.00000E+0 12.80246E+1 00.00000E+0 00.00000E+0 + -Vm 46.250 Cerussite -Pb(CO3) = 1.000Pb+2 + 1.000CO3-2 - log_k -13.290 - delta_h 27.414 #kJ/mol - # Enthalpy of formation: -701.723 #kJ/mol - -analytic -8.48728E+0 0E+0 -1.43193E+3 0E+0 0E+0 +Pb(CO3) = +1.000Pb+2 +1.000CO3-2 + log_k -13.29 + delta_h +27.425 #kJ/mol +# Enthalpy of formation: -701.735 kJ/mol + -analytic -84.85346E-1 00.00000E+0 -14.32508E+2 00.00000E+0 00.00000E+0 Chabazite -CaAl2Si4O12:6H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 4.000H4(SiO4) + 2.000H2O - log_k 11.540 - delta_h -209.796 #kJ/mol - # Enthalpy of formation: -7826.44 #kJ/mol #09BLA - -analytic -2.52146E+1 0E+0 1.09584E+4 0E+0 0E+0 +CaAl2Si4O12:6H2O = +1.000Ca+2 +2.000Al+3 -8.000H+ +4.000H4(SiO4) +2.000H2O + log_k +11.52 + delta_h -209.796 #kJ/mol +# Enthalpy of formation: -7826.440 kJ/mol 09BLA + -analytic -25.23468E+0 00.00000E+0 10.95841E+3 00.00000E+0 00.00000E+0 + -Vm 251.160 + +Chalcanthite +CuSO4:5H2O = +1.000Cu+2 +1.000SO4-2 +5.000H2O + log_k -2.69 + delta_h +6.108 #kJ/mol +# Enthalpy of formation: -2279.696 kJ/mol + -analytic -16.19924E-1 00.00000E+0 -31.90431E+1 00.00000E+0 00.00000E+0 + +Chalcocite +Cu2S = +2.000Cu+ -1.000H+ +1.000HS- + log_k -34.02 #94THO/HEL + delta_h +204.317 #kJ/mol +# Enthalpy of formation: -79.440 kJ/mol + -analytic 17.74802E-1 00.00000E+0 -10.67222E+3 00.00000E+0 00.00000E+0 + +Chalcocyanite +CuSO4 = +1.000Cu+2 +1.000SO4-2 + log_k +2.94 + delta_h -73.025 #kJ/mol +# Enthalpy of formation: -771.415 kJ/mol + -analytic -98.53431E-1 00.00000E+0 38.14361E+2 00.00000E+0 00.00000E+0 Chamosite -Fe5Al2Si3O10(OH)8 = 5.000Fe+2 + 2.000Al+3 - 16.000H+ + 3.000H4(SiO4) + 6.000H2O - log_k 47.600 - delta_h -504.512 #kJ/mol - # Enthalpy of formation: -7120.85 #kJ/mol #05VID/PAR - -analytic -4.07866E+1 0E+0 2.63525E+4 0E+0 0E+0 +Fe5Al2Si3O10(OH)8 = +5.000Fe+2 +2.000Al+3 -16.000H+ +3.000H4(SiO4) +6.000H2O + log_k +47.68 + delta_h -505.987 #kJ/mol +# Enthalpy of formation: -7120.850 kJ/mol 05VID/PAR + -analytic -40.96512E+0 00.00000E+0 26.42954E+3 00.00000E+0 00.00000E+0 + -Vm 215.880 Chloroapatite -Ca5Cl(PO4)3 = 5.000Ca+2 - 6.000H+ + 1.000Cl- + 3.000H2(PO4)- - log_k 5.210 #68VAL/KOG - delta_h -132.541 #kJ/mol - # Enthalpy of formation: -6657.339 #kJ/mol - -analytic -1.80102E+1 0E+0 6.92309E+3 0E+0 0E+0 +Ca5Cl(PO4)3 = +5.000Ca+2 -6.000H+ +1.000Cl- +3.000H2(PO4)- + log_k +5.21 #68VAL/KOG + delta_h -132.541 #kJ/mol +# Enthalpy of formation: -6657.337 kJ/mol + -analytic -18.01019E+0 00.00000E+0 69.23099E+2 00.00000E+0 00.00000E+0 Chromite -FeCr2O4 = 1.000Fe+2 - 8.000H+ + 2.000Cr+3 + 4.000H2O - log_k 15.120 - delta_h -268.820 #kJ/mol - # Enthalpy of formation: -1445.5 #kJ/mol #95ROB/HEM - -analytic -3.19752E+1 0E+0 1.40414E+4 0E+0 0E+0 +FeCr2O4 = +1.000Fe+2 -8.000H+ +2.000Cr+3 +4.000H2O + log_k +15.14 + delta_h -269.115 #kJ/mol +# Enthalpy of formation: -1445.500 kJ/mol 95ROB/HEM + -analytic -32.00692E+0 00.00000E+0 14.05686E+3 00.00000E+0 00.00000E+0 + +Chukanovite +Fe2(OH)2CO3 = +2.000Fe+2 -2.000H+ +1.000CO3-2 +2.000H2O + log_k +2.97 + -analytic 29.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +Cinnabar +HgS = -1.000H+ +1.000HS- +1.000Hg+2 + log_k -39.18 + delta_h +208.210 #kJ/mol +# Enthalpy of formation: -54.300 kJ/mol 95ROB/HEM + -analytic -27.03174E-1 00.00000E+0 -10.87557E+3 00.00000E+0 00.00000E+0 Clarkeite -Na(UO2)O(OH) = 1.000Na+ + 1.000UO2+2 - 3.000H+ + 2.000H2O - log_k 9.400 #08GOR/FEI - delta_h -106.300 #kJ/mol - # Enthalpy of formation: -1724.7 #kJ/mol #06KUB/HEL - -analytic -9.22293E+0 0E+0 5.55243E+3 0E+0 0E+0 +Na(UO2)O(OH) = +1.000Na+ +1.000UO2+2 -3.000H+ +2.000H2O + log_k +9.40 #08GOR/FEI + delta_h -106.300 #kJ/mol +# Enthalpy of formation: -1724.700 kJ/mol 06KUB/HEL + -analytic -92.22961E-1 00.00000E+0 55.52436E+2 00.00000E+0 00.00000E+0 Claudetite -As2O3 = - 3.000H2O + 2.000H3(AsO3) - log_k -1.460 - delta_h 28.240 #kJ/mol - # Enthalpy of formation: -655.15 #kJ/mol - -analytic 3.48743E+0 0E+0 -1.47508E+3 0E+0 0E+0 +As2O3 = -3.000H2O +2.000H3(AsO3) + log_k -1.46 + delta_h +28.238 #kJ/mol +# Enthalpy of formation: -655.150 kJ/mol + -analytic 34.87085E-1 00.00000E+0 -14.74973E+2 00.00000E+0 00.00000E+0 Clausthalite -PbSe = 1.000Pb+2 - 1.000H+ + 1.000HSe- - log_k -20.530 - delta_h 113.720 #kJ/mol - # Enthalpy of formation: -98.5 #kJ/mol #05OLI/NOL - -analytic -6.0714E-1 0E+0 -5.94E+3 0E+0 0E+0 +PbSe = +1.000Pb+2 -1.000H+ +1.000HSe- + log_k -20.53 + delta_h +113.720 #kJ/mol +# Enthalpy of formation: -98.500 kJ/mol 05OLI/NOL + -analytic -60.71112E-2 00.00000E+0 -59.40009E+2 00.00000E+0 00.00000E+0 Clinochlore -Mg5Al2Si3O10(OH)8 = 5.000Mg+2 + 2.000Al+3 - 16.000H+ + 3.000H4(SiO4) + 6.000H2O - log_k 61.720 - delta_h -600.772 #kJ/mol - # Enthalpy of formation: -8909.59 #kJ/mol #05VID/PAR - -analytic -4.35306E+1 0E+0 3.13805E+4 0E+0 0E+0 +Mg5Al2Si3O10(OH)8 = +5.000Mg+2 +2.000Al+3 -16.000H+ +3.000H4(SiO4) +6.000H2O + log_k +61.68 + delta_h -600.772 #kJ/mol +# Enthalpy of formation: -8909.590 kJ/mol 05VID/PAR + -analytic -43.57074E+0 00.00000E+0 31.38051E+3 00.00000E+0 00.00000E+0 + -Vm 211.470 Clinoptilolite_Ca -Ca0.55(Si4.9Al1.1)O12:3.9H2O = 0.550Ca+2 + 1.100Al+3 - 4.400H+ + 4.900H4(SiO4) - 3.700H2O - log_k -2.350 #09BLA - delta_h -68.512 #kJ/mol - # Enthalpy of formation: -6924.658 #kJ/mol - -analytic -1.43528E+1 0E+0 3.57863E+3 0E+0 0E+0 +Ca0.55(Si4.9Al1.1)O12:3.9H2O = +0.550Ca+2 +1.100Al+3 -4.400H+ +4.900H4(SiO4) -3.700H2O + log_k -2.35 #09BLA + delta_h -68.491 #kJ/mol +# Enthalpy of formation: -6924.681 kJ/mol + -analytic -14.34911E+0 00.00000E+0 35.77534E+2 00.00000E+0 00.00000E+0 + -Vm 209.660 Clinoptilolite_K -K1.1(Si4.9Al1.1)O12:2.7H2O = 1.100K+ + 1.100Al+3 - 4.400H+ + 4.900H4(SiO4) - 4.900H2O - log_k -1.230 #09BLA - delta_h -60.128 #kJ/mol - # Enthalpy of formation: -6568.749 #kJ/mol - -analytic -1.1764E+1 0E+0 3.1407E+3 0E+0 0E+0 +K1.1(Si4.9Al1.1)O12:2.7H2O = +1.100K+ +1.100Al+3 -4.400H+ +4.900H4(SiO4) -4.900H2O + log_k -1.23 #09BLA + delta_h -60.121 #kJ/mol +# Enthalpy of formation: -6568.760 kJ/mol + -analytic -11.76275E+0 00.00000E+0 31.40339E+2 00.00000E+0 00.00000E+0 + -Vm 210.730 Clinoptilolite_Na -Na1.1(Si4.9Al1.1)O12:3.5H2O = 1.100Na+ + 1.100Al+3 - 4.400H+ + 4.900H4(SiO4) - 4.100H2O - log_k -0.090 #09BLA - delta_h -62.470 #kJ/mol - # Enthalpy of formation: -6782.091 #kJ/mol - -analytic -1.10343E+1 0E+0 3.26303E+3 0E+0 0E+0 - -Cm(CO3)(OH)(cr) -Cm(CO3)(OH) = - 1.000H+ + 1.000CO3-2 + 1.000Cm+3 + 1.000H2O - log_k -10.340 #estimated by correlation with Ln(III) and An(III) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.034E+1 0E+0 0E+0 0E+0 0E+0 - -Cm(CO3)(OH):0.5H2O(s) -Cm(CO3)(OH):0.5H2O = - 1.000H+ + 1.000CO3-2 + 1.000Cm+3 + 1.500H2O - log_k -7.780 #estimated by correlation with Ln(III) and An(III) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -7.78E+0 0E+0 0E+0 0E+0 0E+0 - -Cm(OH)3(am) -Cm(OH)3 = - 3.000H+ + 1.000Cm+3 + 3.000H2O - log_k 17.900 #estimated from ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.79E+1 0E+0 0E+0 0E+0 0E+0 - -Cm(OH)3(cr) -Cm(OH)3 = - 3.000H+ + 1.000Cm+3 + 3.000H2O - log_k 15.600 #estimated from ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.56E+1 0E+0 0E+0 0E+0 0E+0 - -Cm(PO4):xH2O(s) -Cm(PO4) = - 2.000H+ + 1.000H2(PO4)- + 1.000Cm+3 - log_k -4.970 #estimated by correlation with Ln(III) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.97E+0 0E+0 0E+0 0E+0 0E+0 +Na1.1(Si4.9Al1.1)O12:3.5H2O = +1.100Na+ +1.100Al+3 -4.400H+ +4.900H4(SiO4) -4.100H2O + log_k -0.09 #09BLA + delta_h -62.460 #kJ/mol +# Enthalpy of formation: -6782.105 kJ/mol + -analytic -11.03252E+0 00.00000E+0 32.62513E+2 00.00000E+0 00.00000E+0 + -Vm 214.780 Cm(cr) -Cm = 1.000Cm+3 + 1.500H2O - 3.000H+ - 0.750O2 - log_k 168.795 #01KON2 - delta_h -1034.645 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol - -analytic -1.24667E+1 0E+0 5.40432E+4 0E+0 0E+0 +Cm = +3.000e- +1.000Cm+3 + log_k +104.31 + delta_h -615.000 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 01KON2 + -analytic -34.33375E-1 00.00000E+0 32.12369E+3 00.00000E+0 00.00000E+0 -Cm2(CO3)3(am) -Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 - log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 +Cm(OH)3(am) +Cm(OH)3 = -3.000H+ +1.000Cm+3 +3.000H2O + log_k +17.80 #Estimated by correlation with An(III) in function of ionic radii. + -analytic 17.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +Cm(OH)3(cr) +Cm(OH)3 = -3.000H+ +1.000Cm+3 +3.000H2O + log_k +15.67 #estimated from ionic radii + -analytic 15.67000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +Cm(PO4):0.5H2O(am) +Cm(PO4):0.5H2O = -2.000H+ +1.000H2(PO4)- +1.000Cm+3 +0.500H2O + log_k -4.97 #estimated by correlation with Ln(III) + -analytic -49.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +Cm2(CO3)3(s) +Cm2(CO3)3 = +3.000CO3-2 +2.000Cm+3 + log_k -34.30 #Estimated by correlation with An(III). + -analytic -34.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Cm2O3(cr) -Cm2O3 = - 6.000H+ + 2.000Cm+3 + 3.000H2O - log_k 53.100 - delta_h -403.490 #kJ/mol - # Enthalpy of formation: -1684 #kJ/mol #01KON2 - -analytic -1.75883E+1 0E+0 2.10757E+4 0E+0 0E+0 +Cm2O3 = -6.000H+ +2.000Cm+3 +3.000H2O + log_k +52.97 + delta_h -403.490 #kJ/mol +# Enthalpy of formation: -1684.000 kJ/mol 01KON2 + -analytic -17.71841E+0 00.00000E+0 21.07575E+3 00.00000E+0 00.00000E+0 CmCl3(cr) -CmCl3 = 3.000Cl- + 1.000Cm+3 - log_k 15.070 - delta_h -141.840 #kJ/mol - # Enthalpy of formation: -974.4 #kJ/mol #85BAR/PAR - -analytic -9.77926E+0 0E+0 7.40881E+3 0E+0 0E+0 +CmCl3 = +3.000Cl- +1.000Cm+3 + log_k +15.07 + delta_h -141.840 #kJ/mol +# Enthalpy of formation: -974.400 kJ/mol 85BAR/PAR + -analytic -97.79301E-1 00.00000E+0 74.08819E+2 00.00000E+0 00.00000E+0 + +CmCO3OH(cr) +Cm(CO3)(OH) = -1.000H+ +1.000CO3-2 +1.000Cm+3 +1.000H2O + log_k -10.34 #Estimation. Correlation with An(III). + -analytic -10.34000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +CmCO3OH(s) +CmOHCO3 = -1.000H+ +1.000CO3-2 +1.000Cm+3 +1.000H2O + log_k -6.15 #Estimated using the data for AmCO3OH(s). + -analytic -61.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +CmCO3OH:0.5H2O(s) +Cm(CO3)(OH):0.5H2O = -1.000H+ +1.000CO3-2 +1.000Cm+3 +1.500H2O + log_k -7.72 #Estimated by correlation with An(III) in function of ionic radii. + -analytic -77.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 CmF3(cr) -CmF3 = 3.000F- + 1.000Cm+3 - log_k -13.160 - delta_h -32.036 #kJ/mol - # Enthalpy of formation: -1589.014 #kJ/mol #estimated by 97SVE/SHO equation - -analytic -1.87725E+1 0E+0 1.67335E+3 0E+0 0E+0 +CmF3 = +3.000F- +1.000Cm+3 + log_k -13.16 + delta_h -32.036 #kJ/mol +# Enthalpy of formation: -1589.014 kJ/mol estimated by 97SVE/SHO equation + -analytic -18.77247E+0 00.00000E+0 16.73357E+2 00.00000E+0 00.00000E+0 CmOCl(cr) -CmOCl = - 2.000H+ + 1.000Cl- + 1.000Cm+3 + 1.000H2O - log_k 9.490 - delta_h -104.710 #kJ/mol - # Enthalpy of formation: -963.2 #kJ/mol #85BAR/PAR - -analytic -8.85438E+0 0E+0 5.46938E+3 0E+0 0E+0 - -CmOHCO3(am) -CmOHCO3 = - 1.000H+ + 1.000CO3-2 + 1.000Cm+3 + 1.000H2O - log_k -6.120 #estimated in anlogy with Ln(III) and Am(III) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.12E+0 0E+0 0E+0 0E+0 0E+0 - -Co(FeO2)2(alpha) -Co(FeO2)2 = 2.000Fe+3 + 1.000Co+2 - 8.000H+ + 4.000H2O - log_k 0.770 - delta_h -159.200 #kJ/mol - # Enthalpy of formation: -1139.72 #kJ/mol #74NAU/RYZ - -analytic -2.71206E+1 0E+0 8.31558E+3 0E+0 0E+0 - -Co(OH)2(s,blue) -Co(OH)2 = 1.000Co+2 - 2.000H+ + 2.000H2O - log_k 13.800 #98PLY/ZHA1 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.38E+1 0E+0 0E+0 0E+0 0E+0 - -Co(OH)2(s,rose1) -Co(OH)2 = 1.000Co+2 - 2.000H+ + 2.000H2O - log_k 12.200 #98PLY/ZHA1 - delta_h -88.460 #kJ/mol - # Enthalpy of formation: -540.8 #kJ/mol #98PLY/ZHA1 - -analytic -3.2975E+0 0E+0 4.62058E+3 0E+0 0E+0 - -Co(OH)2(s,rose2) -Co(OH)2 = 1.000Co+2 - 2.000H+ + 2.000H2O - log_k 13.200 #98PLY/ZHA1 - delta_h -93.560 #kJ/mol - # Enthalpy of formation: -535.7 #kJ/mol #98PLY/ZHA1 - -analytic -3.19098E+0 0E+0 4.88697E+3 0E+0 0E+0 - -Co(SeO3):2H2O(s) -Co(SeO3):2H2O = 1.000Co+2 + 1.000SeO3-2 + 2.000H2O - log_k -7.900 #05OLI/NOL - delta_h -20.860 #kJ/mol - # Enthalpy of formation: -1115.56 #kJ/mol #05OLI/NOL - -analytic -1.15545E+1 0E+0 1.08959E+3 0E+0 0E+0 - -Co(SeO4):6H2O(s) -Co(SeO4):6H2O = 1.000Co+2 + 1.000SeO4-2 + 6.000H2O - log_k -1.760 #05OLI/NOL - delta_h -3.299 #kJ/mol - # Enthalpy of formation: -2372.781 #kJ/mol - -analytic -2.33796E+0 0E+0 1.72319E+2 0E+0 0E+0 +CmOCl = -2.000H+ +1.000Cl- +1.000Cm+3 +1.000H2O + log_k +9.49 + delta_h -104.710 #kJ/mol +# Enthalpy of formation: -963.200 kJ/mol 85BAR/PAR + -analytic -88.54405E-1 00.00000E+0 54.69384E+2 00.00000E+0 00.00000E+0 Co(cr) -Co = 1.000Co+2 + 1.000H2O - 2.000H+ - 0.500O2 - log_k 52.730 - delta_h -337.363 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol - -analytic -6.37337E+0 0E+0 1.76217E+4 0E+0 0E+0 +Co = +1.000Co+2 +2.000e- + log_k +9.74 + delta_h -57.600 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 87FER + -analytic -35.10868E-2 00.00000E+0 30.08658E+2 00.00000E+0 00.00000E+0 + +Co(FeO2)2(alpha) +Co(FeO2)2 = +2.000Fe+3 +1.000Co+2 -8.000H+ +4.000H2O + log_k +0.73 + delta_h -161.312 #kJ/mol +# Enthalpy of formation: -1139.720 kJ/mol 74NAU/RYZ + -analytic -27.53065E+0 00.00000E+0 84.25913E+2 00.00000E+0 00.00000E+0 + +Co(OH)2(s,blue) +Co(OH)2 = +1.000Co+2 -2.000H+ +2.000H2O + log_k +13.80 #98PLY/ZHA1; Uncertainty by analogy with Co(OH)2(s,rose1). + -analytic 13.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +Co(OH)2(s,rose1) +Co(OH)2 = +1.000Co+2 -2.000H+ +2.000H2O + log_k +12.20 #98PLY/ZHA1 + delta_h -88.460 #kJ/mol +# Enthalpy of formation: -540.800 kJ/mol 98PLY/ZHA1 + -analytic -32.97527E-1 00.00000E+0 46.20588E+2 00.00000E+0 00.00000E+0 + +Co(OH)2(s,rose2) +Co(OH)2 = +1.000Co+2 -2.000H+ +2.000H2O + log_k +13.20 #98PLY/ZHA1; Uncertainty by analogy with Co(OH)2(s,rose1). + delta_h -93.560 #kJ/mol +# Enthalpy of formation: -535.700 kJ/mol 98PLY/ZHA1 + -analytic -31.91008E-1 00.00000E+0 48.86979E+2 00.00000E+0 00.00000E+0 + +Co(SeO3):2H2O(s) +Co(SeO3):2H2O = +1.000Co+2 +1.000SeO3-2 +2.000H2O + log_k -7.90 #05OLI/NOL + delta_h -20.860 #kJ/mol +# Enthalpy of formation: -1115.560 kJ/mol 05OLI/NOL + -analytic -11.55452E+0 00.00000E+0 10.89594E+2 00.00000E+0 00.00000E+0 + +Co(SeO4):6H2O(s) +Co(SeO4):6H2O = +1.000Co+2 +1.000SeO4-2 +6.000H2O + log_k -1.76 #05OLI/NOL + delta_h -3.400 #kJ/mol +# Enthalpy of formation: -2372.678 kJ/mol + -analytic -23.55654E-1 00.00000E+0 17.75944E+1 00.00000E+0 00.00000E+0 Co0.84Se(cr) -Co0.84Se = 0.840Co+2 - 0.680H+ + 1.000HSe- - 0.160H2O + 0.080O2 - log_k -16.178 - delta_h 66.078 #kJ/mol - # Enthalpy of formation: -55.4 #kJ/mol #05OLI/NOL - -analytic -4.60203E+0 0E+0 -3.45149E+3 0E+0 0E+0 +Co0.84Se = +0.840Co+2 -1.000H+ -0.320e- +1.000HSe- + log_k -9.30 + delta_h +21.316 #kJ/mol +# Enthalpy of formation: -55.400 kJ/mol 05OLI/NOL + -analytic -55.65597E-1 00.00000E+0 -11.13412E+2 00.00000E+0 00.00000E+0 Co2SiO4(s) -Co2SiO4 = 2.000Co+2 - 4.000H+ + 1.000H4(SiO4) - log_k 7.350 - delta_h -99.394 #kJ/mol - # Enthalpy of formation: -1477 #kJ/mol #82WAG/EVA - -analytic -1.00631E+1 0E+0 5.1917E+3 0E+0 0E+0 +Co2SiO4 = +2.000Co+2 -4.000H+ +1.000H4(SiO4) + log_k +7.35 + delta_h -99.394 #kJ/mol +# Enthalpy of formation: -1477.000 kJ/mol 82WAG/EVA + -analytic -10.06308E+0 00.00000E+0 51.91710E+2 00.00000E+0 00.00000E+0 Co3(AsO4)2(s) -Co3(AsO4)2 = 3.000Co+2 + 2.000AsO4-3 - log_k -27.560 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.756E+1 0E+0 0E+0 0E+0 0E+0 +Co3(AsO4)2 = +3.000Co+2 +2.000AsO4-3 + log_k -27.56 + -analytic -27.56000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Co3(PO4)2(s) -Co3(PO4)2 = 3.000Co+2 - 4.000H+ + 2.000H2(PO4)- - log_k 4.360 #84VIE/TAR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.36E+0 0E+0 0E+0 0E+0 0E+0 +Co3(PO4)2 = +3.000Co+2 -4.000H+ +2.000H2(PO4)- + log_k +4.36 #84VIE/TAR + -analytic 43.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Co3O4(s) -Co3O4 = 3.000Co+2 - 6.000H+ + 3.000H2O + 0.500O2 - log_k 11.870 - delta_h -117.537 #kJ/mol - # Enthalpy of formation: -918.8 #kJ/mol #95ROB/HEM - -analytic -8.72157E+0 0E+0 6.13938E+3 0E+0 0E+0 +Co3O4 = +3.000Co+2 -8.000H+ -2.000e- +4.000H2O + log_k +54.86 + delta_h -397.320 #kJ/mol +# Enthalpy of formation: -918.800 kJ/mol 95ROB/HEM + -analytic -14.74748E+0 00.00000E+0 20.75347E+3 00.00000E+0 00.00000E+0 CoCl2(s) -CoCl2 = 1.000Co+2 + 2.000Cl- - log_k 8.470 - delta_h -79.220 #kJ/mol - # Enthalpy of formation: -312.54 #kJ/mol #98CHA - -analytic -5.40873E+0 0E+0 4.13794E+3 0E+0 0E+0 +CoCl2 = +1.000Co+2 +2.000Cl- + log_k +8.47 + delta_h -79.220 #kJ/mol +# Enthalpy of formation: -312.540 kJ/mol 98CHA + -analytic -54.08748E-1 00.00000E+0 41.37949E+2 00.00000E+0 00.00000E+0 CoCl2:6H2O(s) -CoCl2:6H2O = 1.000Co+2 + 2.000Cl- + 6.000H2O - log_k 2.540 #97MAR/SMI - delta_h 8.060 #kJ/mol #97MAR/SMI - # Enthalpy of formation: -2114.8 #kJ/mol - -analytic 3.95205E+0 0E+0 -4.21003E+2 0E+0 0E+0 +CoCl2:6H2O = +1.000Co+2 +2.000Cl- +6.000H2O + log_k +2.54 #97MAR/SMI + delta_h +8.060 #kJ/mol 97MAR/SMI +# Enthalpy of formation: -2114.800 kJ/mol + -analytic 39.52051E-1 00.00000E+0 -42.10031E+1 00.00000E+0 00.00000E+0 CoF2(s) -CoF2 = 1.000Co+2 + 2.000F- - log_k -1.390 - delta_h -56.770 #kJ/mol - # Enthalpy of formation: -671.53 #kJ/mol #98CHA - -analytic -1.13357E+1 0E+0 2.9653E+3 0E+0 0E+0 - -CoHPO4(s) -CoHPO4 = 1.000Co+2 - 1.000H+ + 1.000H2(PO4)- - log_k 0.490 #84VIE/TAR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.9E-1 0E+0 0E+0 0E+0 0E+0 - -CoO(s) -CoO = 1.000Co+2 - 2.000H+ + 1.000H2O - log_k 13.770 - delta_h -105.530 #kJ/mol - # Enthalpy of formation: -237.9 #kJ/mol #95ROB/HEM - -analytic -4.71804E+0 0E+0 5.51221E+3 0E+0 0E+0 - -CoS(alpha) -CoS = 1.000Co+2 - 1.000H+ + 1.000HS- - log_k -7.440 #90DYR/KRE - delta_h 11.836 #kJ/mol - # Enthalpy of formation: -85.736 #kJ/mol - -analytic -5.36642E+0 0E+0 -6.18236E+2 0E+0 0E+0 - -CoS(beta) -CoS = 1.000Co+2 - 1.000H+ + 1.000HS- - log_k -11.070 #90DYR/KRE - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.107E+1 0E+0 0E+0 0E+0 0E+0 - -CoSO4(s) -CoSO4 = 1.000Co+2 + 1.000SO4-2 - log_k 3.010 - delta_h -78.680 #kJ/mol - # Enthalpy of formation: -888.26 #kJ/mol #98CHA - -analytic -1.07741E+1 0E+0 4.10974E+3 0E+0 0E+0 - -CoSO4:6H2O(s) -CoSO4:6H2O = 1.000Co+2 + 1.000SO4-2 + 6.000H2O - log_k -2.200 - delta_h 1.570 #kJ/mol - # Enthalpy of formation: -2683.49 #kJ/mol #74NAU/RYZ - -analytic -1.92495E+0 0E+0 -8.20067E+1 0E+0 0E+0 - -CoSO4:H2O(s) -CoSO4:H2O = 1.000Co+2 + 1.000SO4-2 + 1.000H2O - log_k -1.050 - delta_h -52.050 #kJ/mol - # Enthalpy of formation: -1200.72 #kJ/mol #74NAU/RYZ - -analytic -1.01688E+1 0E+0 2.71876E+3 0E+0 0E+0 - -CoSe2(cr) -CoSe2 = 1.000Co+2 + 2.000HSe- - 1.000H2O + 0.500O2 - log_k -66.080 - delta_h 356.263 #kJ/mol - # Enthalpy of formation: -105.5 #kJ/mol #05OLI/NOL - -analytic -3.66549E+0 0E+0 -1.86089E+4 0E+0 0E+0 +CoF2 = +1.000Co+2 +2.000F- + log_k -1.39 + delta_h -56.770 #kJ/mol +# Enthalpy of formation: -671.530 kJ/mol 98CHA + -analytic -11.33568E+0 00.00000E+0 29.65304E+2 00.00000E+0 00.00000E+0 Coffinite -U(SiO4) = 1.000U+4 - 4.000H+ + 1.000H4(SiO4) - log_k -7.800 - delta_h -61.070 #kJ/mol - # Enthalpy of formation: -1991.326 #kJ/mol - -analytic -1.8499E+1 0E+0 3.1899E+3 0E+0 0E+0 +U(SiO4) = +1.000U+4 -4.000H+ +1.000H4(SiO4) + log_k -4.47 + delta_h -78.577 #kJ/mol +# Enthalpy of formation: -1973.817 kJ/mol + -analytic -18.23610E+0 00.00000E+0 41.04363E+2 00.00000E+0 00.00000E+0 -Coffinite(am) -U(SiO4) = 1.000U+4 - 4.000H+ + 1.000H4(SiO4) - log_k -1.500 #Estimation based on NEA Guidelines - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.5E+0 0E+0 0E+0 0E+0 0E+0 +CoHPO4(s) +CoHPO4 = +1.000Co+2 -1.000H+ +1.000H2(PO4)- + log_k +0.49 #84VIE/TAR + -analytic 49.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Compreignacite -K2(UO2)6O4(OH)6:7H2O = 2.000K+ + 6.000UO2+2 - 14.000H+ + 17.000H2O - log_k 35.800 #08GOR/FEI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.58E+1 0E+0 0E+0 0E+0 0E+0 +K2(UO2)6O4(OH)6:7H2O = +2.000K+ +6.000UO2+2 -14.000H+ +17.000H2O + log_k +35.80 #08GOR/FEI + -analytic 35.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +CoO(s) +CoO = +1.000Co+2 -2.000H+ +1.000H2O + log_k +13.77 + delta_h -105.530 #kJ/mol +# Enthalpy of formation: -237.900 kJ/mol 95ROB/HEM + -analytic -47.18062E-1 00.00000E+0 55.12216E+2 00.00000E+0 00.00000E+0 Corundum -Al2O3 = 2.000Al+3 - 6.000H+ + 3.000H2O - log_k 18.300 - delta_h -258.590 #kJ/mol - # Enthalpy of formation: -1675.7 #kJ/mol #89COX/WAG - -analytic -2.7003E+1 0E+0 1.35071E+4 0E+0 0E+0 +Al2O3 = +2.000Al+3 -6.000H+ +3.000H2O + log_k +18.30 + delta_h -258.590 #kJ/mol +# Enthalpy of formation: -1675.700 kJ/mol 89COX/WAG + -analytic -27.00302E+0 00.00000E+0 13.50710E+3 00.00000E+0 00.00000E+0 + +CoS(alpha) +CoS = +1.000Co+2 -1.000H+ +1.000HS- + log_k -7.44 #90DYR/KRE + delta_h +11.836 #kJ/mol +# Enthalpy of formation: -85.735 kJ/mol + -analytic -53.66422E-1 00.00000E+0 -61.82373E+1 00.00000E+0 00.00000E+0 + +CoS(beta) +CoS = +1.000Co+2 -1.000H+ +1.000HS- + log_k -11.07 #90DYR/KRE + -analytic -11.07000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +CoSe2(cr) +CoSe2 = +1.000Co+2 -2.000H+ -2.000e- +2.000HSe- + log_k -23.09 + delta_h +76.500 #kJ/mol +# Enthalpy of formation: -105.500 kJ/mol 05OLI/NOL + -analytic -96.87775E-1 00.00000E+0 -39.95873E+2 00.00000E+0 00.00000E+0 + +CoSO4(s) +CoSO4 = +1.000Co+2 +1.000SO4-2 + log_k +3.01 + delta_h -78.680 #kJ/mol +# Enthalpy of formation: -888.260 kJ/mol 98CHA + -analytic -10.77414E+0 00.00000E+0 41.09743E+2 00.00000E+0 00.00000E+0 + +CoSO4:6H2O(s) +CoSO4:6H2O = +1.000Co+2 +1.000SO4-2 +6.000H2O + log_k -2.20 + delta_h +1.570 #kJ/mol +# Enthalpy of formation: -2683.490 kJ/mol 74NAU/RYZ + -analytic -19.24948E-1 00.00000E+0 -82.00681E+0 00.00000E+0 00.00000E+0 + +CoSO4:H2O(s) +CoSO4:H2O = +1.000Co+2 +1.000SO4-2 +1.000H2O + log_k -1.05 + delta_h -52.050 #kJ/mol +# Enthalpy of formation: -1200.720 kJ/mol 74NAU/RYZ + -analytic -10.16877E+0 00.00000E+0 27.18761E+2 00.00000E+0 00.00000E+0 Cotunnite -PbCl2 = 1.000Pb+2 + 2.000Cl- - log_k -4.810 - delta_h 26.160 #kJ/mol - # Enthalpy of formation: -359.4 #kJ/mol #98CHA - -analytic -2.26971E-1 0E+0 -1.36643E+3 0E+0 0E+0 +PbCl2 = +1.000Pb+2 +2.000Cl- + log_k -4.81 + delta_h +26.160 #kJ/mol +# Enthalpy of formation: -359.400 kJ/mol 98CHA + -analytic -22.69647E-2 00.00000E+0 -13.66432E+2 00.00000E+0 00.00000E+0 -Cr(OH)2(H2PO4)(s) -Cr(OH)2(H2PO4) = 1.000H2(PO4)- + 1.000Cr+3 + 2.000H2O - 2.000H+ - log_k 0.890 #04RAI/MOO - delta_h -5.080 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.3509E-5 0E+0 2.65346E+2 0E+0 0E+0 +Covellite +CuS = +1.000Cu+2 -1.000H+ +1.000HS- + log_k -22.06 #94THO/HEL + delta_h +97.475 #kJ/mol +# Enthalpy of formation: -48.875 kJ/mol + -analytic -49.83113E-1 00.00000E+0 -50.91474E+2 00.00000E+0 00.00000E+0 + +Cr(cr) +Cr = +8.000H+ +6.000e- +1.000CrO4-2 -4.000H2O + log_k -39.31 + delta_h +264.320 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 98CHA, 04CHI + -analytic 69.96876E-1 00.00000E+0 -13.80640E+3 00.00000E+0 00.00000E+0 Cr(OH)2(cr) -Cr(OH)2 = - 2.000H+ + 1.000Cr+2 + 2.000H2O - log_k 11.000 #41HUM/STO, 04CHI - delta_h -75.459 #kJ/mol - # Enthalpy of formation: -653.82 #kJ/mol - -analytic -2.21983E+0 0E+0 3.94149E+3 0E+0 0E+0 +Cr(OH)2 = -2.000H+ +1.000Cr+2 +2.000H2O + log_k +11.00 #41HUM/STO, 04CHI + delta_h -75.459 #kJ/mol +# Enthalpy of formation: -653.814 kJ/mol + -analytic -22.19849E-1 00.00000E+0 39.41498E+2 00.00000E+0 00.00000E+0 + +Cr(OH)2(H2PO4)(s) +Cr(OH)2(H2PO4) = -2.000H+ +1.000H2(PO4)- +1.000Cr+3 +2.000H2O + log_k +0.89 #04RAI/MOO + -analytic 89.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Cr(OH)3(cr) -Cr(OH)3 = - 3.000H+ + 1.000Cr+3 + 3.000H2O - log_k 7.500 #04RAI/MOO - delta_h -104.751 #kJ/mol - # Enthalpy of formation: -993.238 #kJ/mol - -analytic -1.08516E+1 0E+0 5.47152E+3 0E+0 0E+0 - -Cr(s) -Cr = 2.000H+ + 1.000CrO4-2 - 1.000H2O - 1.500O2 - log_k 89.660 - delta_h -574.989 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol - -analytic -1.10736E+1 0E+0 3.00337E+4 0E+0 0E+0 +Cr(OH)3 = -3.000H+ +1.000Cr+3 +3.000H2O + log_k +7.50 #04RAI/MOO + delta_h -104.751 #kJ/mol +# Enthalpy of formation: -993.239 kJ/mol + -analytic -10.85159E+0 00.00000E+0 54.71526E+2 00.00000E+0 00.00000E+0 Cr2(SO4)3(s) -Cr2(SO4)3 = 3.000SO4-2 + 2.000Cr+3 - log_k 4.380 - delta_h -277.720 #kJ/mol - # Enthalpy of formation: -2931.3 #kJ/mol #91KNA/KUB - -analytic -4.42744E+1 0E+0 1.45063E+4 0E+0 0E+0 +Cr2(SO4)3 = +3.000SO4-2 +2.000Cr+3 + log_k +4.38 + delta_h -277.720 #kJ/mol +# Enthalpy of formation: -2931.300 kJ/mol 91KNA/KUB + -analytic -44.27446E+0 00.00000E+0 14.50633E+3 00.00000E+0 00.00000E+0 Cr2O3(cr) -Cr2O3 = - 6.000H+ + 2.000Cr+3 + 3.000H2O - log_k 7.750 - delta_h -198.000 #kJ/mol - # Enthalpy of formation: -1140.5 #kJ/mol #04CHI - -analytic -2.69381E+1 0E+0 1.03422E+4 0E+0 0E+0 +Cr2O3 = -6.000H+ +2.000Cr+3 +3.000H2O + log_k +7.75 + delta_h -197.990 #kJ/mol +# Enthalpy of formation: -1140.500 kJ/mol 04CHI + -analytic -26.93636E+0 00.00000E+0 10.34174E+3 00.00000E+0 00.00000E+0 Cr2S3(s) -Cr2S3 = - 3.000H+ + 3.000HS- + 2.000Cr+3 - log_k 3.260 - delta_h -195.200 #kJ/mol - # Enthalpy of formation: -334.7 #kJ/mol #84PAN - -analytic -3.09375E+1 0E+0 1.0196E+4 0E+0 0E+0 +Cr2S3 = -3.000H+ +3.000HS- +2.000Cr+3 + log_k +3.26 + delta_h -195.200 #kJ/mol +# Enthalpy of formation: -334.700 kJ/mol 84PAN + -analytic -30.93757E+0 00.00000E+0 10.19601E+3 00.00000E+0 00.00000E+0 CrCl2(cr) -CrCl2 = 2.000Cl- + 1.000Cr+2 - log_k 12.730 - delta_h -103.500 #kJ/mol - # Enthalpy of formation: -388.3 #kJ/mol #98BAL/NOR - -analytic -5.4024E+0 0E+0 5.40617E+3 0E+0 0E+0 +CrCl2 = +2.000Cl- +1.000Cr+2 + log_k +12.73 + delta_h -103.474 #kJ/mol +# Enthalpy of formation: -388.300 kJ/mol 98BAL/NOR + -analytic -53.97867E-1 00.00000E+0 54.04823E+2 00.00000E+0 00.00000E+0 CrCl3(cr) -CrCl3 = 3.000Cl- + 1.000Cr+3 - log_k 20.190 - delta_h -197.300 #kJ/mol - # Enthalpy of formation: -544.4 #kJ/mol #98BAL/NOR - -analytic -1.43754E+1 0E+0 1.03057E+4 0E+0 0E+0 - -CrO2(cr) -CrO2 = 2.000H+ + 1.000CrO4-2 - 1.000H2O - 0.500O2 - log_k -8.690 - delta_h 10.797 #kJ/mol - # Enthalpy of formation: -597.9 #kJ/mol #93BAR, 04CHI - -analytic -6.79845E+0 0E+0 -5.63966E+2 0E+0 0E+0 - -CrO3(cr) -CrO3 = 2.000H+ + 1.000CrO4-2 - 1.000H2O - log_k -3.020 - delta_h -10.070 #kJ/mol - # Enthalpy of formation: -583.1 #kJ/mol #98BAL/NOR, 04CHI - -analytic -4.78419E+0 0E+0 5.25992E+2 0E+0 0E+0 - -CrPO4(green) -CrPO4 = - 2.000H+ + 1.000H2(PO4)- + 1.000Cr+3 - log_k -3.060 #51ZHA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.06E+0 0E+0 0E+0 0E+0 0E+0 - -CrPO4(purple) -CrPO4 = - 2.000H+ + 1.000H2(PO4)- + 1.000Cr+3 - log_k 2.560 #51ZHA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.56E+0 0E+0 0E+0 0E+0 0E+0 - -CrS(s) -CrS = - 1.000H+ + 1.000HS- + 1.000Cr+2 - log_k 1.660 - delta_h -38.800 #kJ/mol - # Enthalpy of formation: -135.143 #kJ/mol #84PAN - -analytic -5.13746E+0 0E+0 2.02666E+3 0E+0 0E+0 +CrCl3 = +3.000Cl- +1.000Cr+3 + log_k +20.19 + delta_h -197.340 #kJ/mol +# Enthalpy of formation: -544.400 kJ/mol 98BAL/NOR + -analytic -14.38248E+0 00.00000E+0 10.30779E+3 00.00000E+0 00.00000E+0 Cristobalite -SiO2 = 1.000H4(SiO4) - 2.000H2O - log_k -3.160 - delta_h 16.500 #kJ/mol - # Enthalpy of formation: -906.034 #kJ/mol #04FAB/SAX - -analytic -2.69328E-1 0E+0 -8.61854E+2 0E+0 0E+0 +SiO2 = +1.000H4(SiO4) -2.000H2O + log_k -3.16 + delta_h +16.500 #kJ/mol +# Enthalpy of formation: -906.034 kJ/mol 04FAB/SAX + -analytic -26.93241E-2 00.00000E+0 -86.18550E+1 00.00000E+0 00.00000E+0 + +CrO2(cr) +CrO2 = +4.000H+ +2.000e- +1.000CrO4-2 -2.000H2O + log_k -51.68 + delta_h +290.560 #kJ/mol +# Enthalpy of formation: -597.900 kJ/mol 93BAR, 04CHI + -analytic -77.60731E-2 00.00000E+0 -15.17701E+3 00.00000E+0 00.00000E+0 + +CrO3(cr) +CrO3 = +2.000H+ +1.000CrO4-2 -1.000H2O + log_k -3.02 + delta_h -10.070 #kJ/mol +# Enthalpy of formation: -583.100 kJ/mol 98BAL/NOR, 04CHI + -analytic -47.84188E-1 00.00000E+0 52.59927E+1 00.00000E+0 00.00000E+0 Crocoite -PbCrO4 = 1.000Pb+2 + 1.000CrO4-2 - log_k -12.550 #42KOL/PER - delta_h 48.940 #kJ/mol - # Enthalpy of formation: -927.02 #kJ/mol #75DEL/MCC - -analytic -3.97609E+0 0E+0 -2.55631E+3 0E+0 0E+0 +PbCrO4 = +1.000Pb+2 +1.000CrO4-2 + log_k -12.55 #42KOL/PER + delta_h +48.940 #kJ/mol +# Enthalpy of formation: -927.020 kJ/mol 75DEL/MCC + -analytic -39.76080E-1 00.00000E+0 -25.56314E+2 00.00000E+0 00.00000E+0 Cronstedtite-Th -Fe4SiO5(OH)4 = 2.000Fe+3 + 2.000Fe+2 - 10.000H+ + 1.000H4(SiO4) + 5.000H2O - log_k 16.110 - delta_h -253.794 #kJ/mol - # Enthalpy of formation: -2914.55 #kJ/mol #15BLA/VIE - -analytic -2.83527E+1 0E+0 1.32566E+4 0E+0 0E+0 +Fe4SiO5(OH)4 = +2.000Fe+3 +2.000Fe+2 -10.000H+ +1.000H4(SiO4) +5.000H2O + log_k +16.11 + delta_h -256.496 #kJ/mol +# Enthalpy of formation: -2914.550 kJ/mol 15BLA/VIE + -analytic -28.82617E+0 00.00000E+0 13.39772E+3 00.00000E+0 00.00000E+0 + -Vm 76.800 -Cs(s) -Cs = 1.000Cs+ + 0.500H2O - 1.000H+ - 0.250O2 - log_k 72.555 - delta_h -397.882 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG - -analytic 2.84926E+0 0E+0 2.07828E+4 0E+0 0E+0 +CrPO4(green) +CrPO4 = -2.000H+ +1.000H2(PO4)- +1.000Cr+3 + log_k -3.06 #51ZHA + -analytic -30.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +CrPO4(purple) +CrPO4 = -2.000H+ +1.000H2(PO4)- +1.000Cr+3 + log_k +2.56 #51ZHA + -analytic 25.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +CrS(s) +CrS = -1.000H+ +1.000HS- +1.000Cr+2 + log_k +1.66 + delta_h -38.771 #kJ/mol +# Enthalpy of formation: -135.143 kJ/mol 84PAN + -analytic -51.32388E-1 00.00000E+0 20.25150E+2 00.00000E+0 00.00000E+0 + +Cs(cr) +Cs = +1.000Cs+ +1.000e- + log_k +51.06 + delta_h -258.000 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 92GRE/FUG + -analytic 58.60340E-1 00.00000E+0 13.47628E+3 00.00000E+0 00.00000E+0 Cs2(CO3)(s) -Cs2(CO3) = 2.000Cs+ + 1.000CO3-2 - log_k 9.900 - delta_h -55.348 #kJ/mol - # Enthalpy of formation: -1135.882 #kJ/mol - -analytic 2.03461E-1 0E+0 2.89102E+3 0E+0 0E+0 +Cs2(CO3) = +2.000Cs+ +1.000CO3-2 + log_k +9.90 + delta_h -53.609 #kJ/mol +# Enthalpy of formation: -1137.620 kJ/mol + -analytic 50.81064E-2 00.00000E+0 28.00193E+2 00.00000E+0 00.00000E+0 Cs2(SO4)(s) -Cs2(SO4) = 2.000Cs+ + 1.000SO4-2 - log_k 0.580 - delta_h 17.756 #kJ/mol - # Enthalpy of formation: -1443.096 #kJ/mol - -analytic 3.69071E+0 0E+0 -9.27459E+2 0E+0 0E+0 +Cs2(SO4) = +2.000Cs+ +1.000SO4-2 + log_k +0.58 + delta_h +17.769 #kJ/mol +# Enthalpy of formation: -1443.108 kJ/mol + -analytic 36.92995E-1 00.00000E+0 -92.81395E+1 00.00000E+0 00.00000E+0 Cs2MoO4(s) -Cs2MoO4 = 2.000Cs+ + 1.000MoO4-2 - log_k 2.210 - delta_h 1.581 #kJ/mol - # Enthalpy of formation: -1514.581 #kJ/mol - -analytic 2.48698E+0 0E+0 -8.25813E+1 0E+0 0E+0 +Cs2MoO4 = +2.000Cs+ +1.000MoO4-2 + log_k +2.21 + delta_h +1.731 #kJ/mol +# Enthalpy of formation: -1514.730 kJ/mol + -analytic 25.13258E-1 00.00000E+0 -90.41643E+0 00.00000E+0 00.00000E+0 Cs2O(s) -Cs2O = 2.000Cs+ - 2.000H+ + 1.000H2O - log_k 89.680 - delta_h -456.100 #kJ/mol - # Enthalpy of formation: -345.73 #kJ/mol - -analytic 9.77483E+0 0E+0 2.38237E+4 0E+0 0E+0 +Cs2O = +2.000Cs+ -2.000H+ +1.000H2O + log_k +89.68 + delta_h -456.069 #kJ/mol +# Enthalpy of formation: -345.759 kJ/mol + -analytic 97.80141E-1 00.00000E+0 23.82214E+3 00.00000E+0 00.00000E+0 CsBr(cr) -CsBr = 1.000Cs+ + 1.000Br- - log_k 0.720 - delta_h 26.190 #kJ/mol - # Enthalpy of formation: -405.6 #kJ/mol #01LEM/FUG - -analytic 5.30828E+0 0E+0 -1.368E+3 0E+0 0E+0 +CsBr = +1.000Cs+ +1.000Br- + log_k +0.72 + delta_h +26.190 #kJ/mol +# Enthalpy of formation: -405.600 kJ/mol 01LEM/FUG + -analytic 53.08291E-1 00.00000E+0 -13.67999E+2 00.00000E+0 00.00000E+0 CsCl(cr) -CsCl = 1.000Cs+ + 1.000Cl- - log_k 1.550 - delta_h 17.230 #kJ/mol - # Enthalpy of formation: -442.31 #kJ/mol #01LEM/FUG - -analytic 4.56856E+0 0E+0 -8.99984E+2 0E+0 0E+0 +CsCl = +1.000Cs+ +1.000Cl- + log_k +1.55 + delta_h +17.230 #kJ/mol +# Enthalpy of formation: -442.310 kJ/mol 01LEM/FUG + -analytic 45.68566E-1 00.00000E+0 -89.99856E+1 00.00000E+0 00.00000E+0 -Cu(SeO3):2H2O(s) -Cu(SeO3):2H2O = 1.000Cu+2 + 1.000SeO3-2 + 2.000H2O - log_k -9.500 #Average value from 56CHU2 and 93SLA/POP in 05OLI/NOL - delta_h -15.320 #kJ/mol - # Enthalpy of formation: -998.6 #kJ/mol #05OLI/NOL - -analytic -1.21839E+1 0E+0 8.00218E+2 0E+0 0E+0 +CSH0.8 +Ca0.8SiO2.8:1.54H2O = +0.800Ca+2 -1.600H+ +1.000H4(SiO4) +0.340H2O + log_k +11.05 #10BLA/BOU1 + delta_h -47.646 #kJ/mol +# Enthalpy of formation: -1945.130 kJ/mol 10BLA/BOU1 + -analytic 27.02779E-1 00.00000E+0 24.88724E+2 00.00000E+0 00.00000E+0 + -Vm 59.290 -Cu(SeO4):5H2O(s) -Cu(SeO4):5H2O = 1.000Cu+2 + 1.000SeO4-2 + 5.000H2O - log_k -2.440 #05OLI/NOL - delta_h 5.580 #kJ/mol - # Enthalpy of formation: -1973.33 #kJ/mol #05OLI/NOL - -analytic -1.46243E+0 0E+0 -2.91463E+2 0E+0 0E+0 +CSH1.2 +Ca1.2SiO3.2:2.06H2O = +1.200Ca+2 -2.400H+ +1.000H4(SiO4) +1.260H2O + log_k +19.30 #10BLA/BOU1 + delta_h -88.600 #kJ/mol +# Enthalpy of formation: -2384.340 kJ/mol 10BLA/BOU1 + -analytic 37.77946E-1 00.00000E+0 46.27900E+2 00.00000E+0 00.00000E+0 + -Vm 71.950 + +CSH1.6 +Ca1.6SiO3.6:2.58H2O = +1.600Ca+2 -3.200H+ +1.000H4(SiO4) +2.180H2O + log_k +28.00 #10BLA/BOU1 + delta_h -133.313 #kJ/mol +# Enthalpy of formation: -2819.790 kJ/mol 10BLA/BOU1 + -analytic 46.44565E-1 00.00000E+0 69.63423E+2 00.00000E+0 00.00000E+0 + -Vm 84.680 Cu(cr) -Cu = 1.000Cu+2 + 1.000H2O - 2.000H+ - 0.500O2 - log_k 31.600 - delta_h -214.863 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #01LEM/FUG - -analytic -6.04233E+0 0E+0 1.12231E+4 0E+0 0E+0 +Cu = +1.000Cu+2 +2.000e- + log_k -11.39 + delta_h +64.900 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 01LEM/FUG + -analytic -20.00807E-3 00.00000E+0 -33.89963E+2 00.00000E+0 00.00000E+0 + +Cu(OH)2(s) +Cu(OH)2 = +1.000Cu+2 -2.000H+ +2.000H2O + log_k +8.64 #97BEV/PUI + delta_h -62.764 #kJ/mol +# Enthalpy of formation: -443.996 kJ/mol + -analytic -23.55781E-1 00.00000E+0 32.78392E+2 00.00000E+0 00.00000E+0 + +Cu(SeO3):2H2O(s) +Cu(SeO3):2H2O = +1.000Cu+2 +1.000SeO3-2 +2.000H2O + log_k -9.50 #Average value from 56CHU2 and 93SLA/POP in 05OLI/NOL + delta_h -15.320 #kJ/mol +# Enthalpy of formation: -998.600 kJ/mol 05OLI/NOL + -analytic -12.18395E+0 00.00000E+0 80.02193E+1 00.00000E+0 00.00000E+0 + +Cu(SeO4):5H2O(s) +Cu(SeO4):5H2O = +1.000Cu+2 +1.000SeO4-2 +5.000H2O + log_k -2.44 #05OLI/NOL + delta_h +5.580 #kJ/mol +# Enthalpy of formation: -1973.330 kJ/mol 05OLI/NOL + -analytic -14.62426E-1 00.00000E+0 -29.14637E+1 00.00000E+0 00.00000E+0 + +Cu1.75S(cr) +Cu1.75S = +0.250Cu+2 +1.500Cu+ -1.000H+ +1.000HS- + log_k -31.22 #94THO/HEL + delta_h +179.717 #kJ/mol +# Enthalpy of formation: -73.910 kJ/mol + -analytic 26.50669E-2 00.00000E+0 -93.87273E+2 00.00000E+0 00.00000E+0 + +Cu1.934S(cr) +Cu1.934S = +0.066Cu+2 +1.868Cu+ -1.000H+ +1.000HS- + log_k -33.33 #94THO/HEL + delta_h +198.224 #kJ/mol +# Enthalpy of formation: -78.382 kJ/mol + -analytic 13.97354E-1 00.00000E+0 -10.35396E+3 00.00000E+0 00.00000E+0 + +Cu2Cl(OH)3(am) +Cu2Cl(OH)3 = +2.000Cu+2 -3.000H+ +1.000Cl- +3.000H2O + log_k +7.46 #00PUI/TAX + delta_h -79.445 #kJ/mol 97LUB/KOL +# Enthalpy of formation: -815.325 kJ/mol + -analytic -64.58167E-1 00.00000E+0 41.49701E+2 00.00000E+0 00.00000E+0 + +Cu2Cl(OH)3(s) +Cu2Cl(OH)3 = +2.000Cu+2 -3.000H+ +1.000Cl- +3.000H2O + log_k +6.90 #97LUB/KOL + delta_h -79.445 #kJ/mol 97LUB/KOL +# Enthalpy of formation: -815.325 kJ/mol + -analytic -70.18167E-1 00.00000E+0 41.49701E+2 00.00000E+0 00.00000E+0 + +Cu2O(cr) +Cu2O = +2.000Cu+ -2.000H+ +1.000H2O + log_k -0.62 #11PAL + delta_h +18.446 #kJ/mol +# Enthalpy of formation: -163.099 kJ/mol + -analytic 26.11600E-1 00.00000E+0 -96.35017E+1 00.00000E+0 00.00000E+0 Cu2Se(alfa) -Cu2Se = 2.000Cu+ - 1.000H+ + 1.000HSe- - log_k -45.890 #01SEB/POT2 - delta_h 216.940 #kJ/mol - # Enthalpy of formation: -59.3 #kJ/mol #05OLI/NOL - -analytic -7.8838E+0 0E+0 -1.13315E+4 0E+0 0E+0 +Cu2Se = +2.000Cu+ -1.000H+ +1.000HSe- + log_k -45.89 #01SEB/POT2 + delta_h +214.778 #kJ/mol +# Enthalpy of formation: -59.300 kJ/mol 05OLI/NOL + -analytic -82.62510E-1 00.00000E+0 -11.21864E+3 00.00000E+0 00.00000E+0 Cu3(AsO4)2(s) -Cu3(AsO4)2 = 3.000Cu+2 + 2.000AsO4-3 - log_k -34.880 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.488E+1 0E+0 0E+0 0E+0 0E+0 +Cu3(AsO4)2 = +3.000Cu+2 +2.000AsO4-3 + log_k -34.88 + -analytic -34.88000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +CuCl(s) +CuCl = +1.000Cu+ +1.000Cl- + log_k -6.82 #97WAN/ZHA + delta_h +41.579 #kJ/mol +# Enthalpy of formation: -138.070 kJ/mol 85CHA/DAV + -analytic 46.43281E-2 00.00000E+0 -21.71822E+2 00.00000E+0 00.00000E+0 + +CuCO3(s) +CuCO3 = +1.000Cu+2 +1.000CO3-2 + log_k -11.45 #99GRA/BER in 00PUI/TAX + delta_h -4.977 #kJ/mol +# Enthalpy of formation: -605.353 kJ/mol + -analytic -12.32193E+0 00.00000E+0 25.99668E+1 00.00000E+0 00.00000E+0 + +CuO(s) +CuO = +1.000Cu+2 -2.000H+ +1.000H2O + log_k +7.63 #21RIB/COL from 65SCH/ALT + delta_h -64.616 #kJ/mol +# Enthalpy of formation: -156.313 kJ/mol + -analytic -36.90237E-1 00.00000E+0 33.75129E+2 00.00000E+0 00.00000E+0 CuSe(alfa) -CuSe = 1.000Cu+2 - 1.000H+ + 1.000HSe- - log_k -25.460 - delta_h 118.700 #kJ/mol - # Enthalpy of formation: -39.5 #kJ/mol #05OLI/NOL - -analytic -4.66468E+0 0E+0 -6.20012E+3 0E+0 0E+0 +CuSe = +1.000Cu+2 -1.000H+ +1.000HSe- + log_k -25.46 + delta_h +118.700 #kJ/mol +# Enthalpy of formation: -39.500 kJ/mol 05OLI/NOL + -analytic -46.64653E-1 00.00000E+0 -62.00133E+2 00.00000E+0 00.00000E+0 CuSe(beta) -CuSe = 1.000Cu+2 - 1.000H+ + 1.000HSe- - log_k -25.130 - delta_h 116.000 #kJ/mol - # Enthalpy of formation: -36.8 #kJ/mol #05OLI/NOL - -analytic -4.8077E+0 0E+0 -6.05909E+3 0E+0 0E+0 +CuSe = +1.000Cu+2 -1.000H+ +1.000HSe- + log_k -25.13 + delta_h +116.000 #kJ/mol +# Enthalpy of formation: -36.800 kJ/mol 05OLI/NOL + -analytic -48.07672E-1 00.00000E+0 -60.59102E+2 00.00000E+0 00.00000E+0 Dawsonite -NaAl(CO3)(OH)2 = 1.000Na+ + 1.000Al+3 - 2.000H+ + 1.000CO3-2 + 2.000H2O - log_k -6.000 - delta_h -61.630 #kJ/mol - # Enthalpy of formation: -1964 #kJ/mol #76FER/STU - -analytic -1.67971E+1 0E+0 3.21915E+3 0E+0 0E+0 +NaAl(CO3)(OH)2 = +1.000Na+ +1.000Al+3 -2.000H+ +1.000CO3-2 +2.000H2O + log_k -6.00 + delta_h -61.630 #kJ/mol +# Enthalpy of formation: -1964.000 kJ/mol 76FER/STU + -analytic -16.79711E+0 00.00000E+0 32.19159E+2 00.00000E+0 00.00000E+0 + -Vm 59.300 Diaspore -AlO(OH) = 1.000Al+3 - 3.000H+ + 2.000H2O - log_k 6.860 - delta_h -108.760 #kJ/mol - # Enthalpy of formation: -1001.3 #kJ/mol #95ROB/HEM - -analytic -1.21939E+1 0E+0 5.68092E+3 0E+0 0E+0 +AlO(OH) = +1.000Al+3 -3.000H+ +2.000H2O + log_k +6.87 + delta_h -108.760 #kJ/mol +# Enthalpy of formation: -1001.300 kJ/mol 95ROB/HEM + -analytic -12.18393E+0 00.00000E+0 56.80930E+2 00.00000E+0 00.00000E+0 Dickite -Al2Si2O5(OH)4 = 2.000Al+3 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O - log_k 9.390 - delta_h -185.218 #kJ/mol - # Enthalpy of formation: -4099.8 #kJ/mol #03FIA/MAJ - -analytic -2.30588E+1 0E+0 9.6746E+3 0E+0 0E+0 +Al2Si2O5(OH)4 = +2.000Al+3 -6.000H+ +2.000H4(SiO4) +1.000H2O + log_k +9.39 + delta_h -185.218 #kJ/mol +# Enthalpy of formation: -4099.800 kJ/mol 03FIA/MAJ + -analytic -23.05880E+0 00.00000E+0 96.74610E+2 00.00000E+0 00.00000E+0 Dolomite -CaMg(CO3)2 = 1.000Ca+2 + 1.000Mg+2 + 2.000CO3-2 - log_k -17.120 - delta_h -35.960 #kJ/mol - # Enthalpy of formation: -2324.5 #kJ/mol #95ROB/HEM - -analytic -2.34199E+1 0E+0 1.87832E+3 0E+0 0E+0 +CaMg(CO3)2 = +1.000Ca+2 +1.000Mg+2 +2.000CO3-2 + log_k -17.13 + delta_h -35.960 #kJ/mol +# Enthalpy of formation: -2324.500 kJ/mol 95ROB/HEM + -analytic -23.42992E+0 00.00000E+0 18.78322E+2 00.00000E+0 00.00000E+0 + -Vm 64.370 Downeyite -SeO2 = 2.000H+ + 1.000SeO3-2 - 1.000H2O - log_k -8.150 - delta_h 4.060 #kJ/mol - # Enthalpy of formation: -225.39 #kJ/mol #05OLI/NOL - -analytic -7.43872E+0 0E+0 -2.12068E+2 0E+0 0E+0 +SeO2 = +2.000H+ +1.000SeO3-2 -1.000H2O + log_k -8.15 + delta_h +4.060 #kJ/mol +# Enthalpy of formation: -225.390 kJ/mol 05OLI/NOL + -analytic -74.38719E-1 00.00000E+0 -21.20686E+1 00.00000E+0 00.00000E+0 Eastonite -KMg2Al3Si2O10(OH)2 = 2.000Mg+2 + 1.000K+ + 3.000Al+3 - 14.000H+ + 2.000H4(SiO4) + 4.000H2O - log_k 46.320 - delta_h -518.108 #kJ/mol - # Enthalpy of formation: -6348.94 #kJ/mol #98HOL/POW - -analytic -4.44485E+1 0E+0 2.70626E+4 0E+0 0E+0 +KMg2Al3Si2O10(OH)2 = +2.000Mg+2 +1.000K+ +3.000Al+3 -14.000H+ +2.000H4(SiO4) +4.000H2O + log_k +46.30 + delta_h -518.108 #kJ/mol +# Enthalpy of formation: -6348.940 kJ/mol 98HOL/POW + -analytic -44.46863E+0 00.00000E+0 27.06267E+3 00.00000E+0 00.00000E+0 + -Vm 147.510 Epsonite -Mg(SO4):7H2O = 1.000Mg+2 + 1.000SO4-2 + 7.000H2O - log_k -1.880 #84HAR/MOL - delta_h 10.990 #kJ/mol - # Enthalpy of formation: -3388.14 #kJ/mol - -analytic 4.53625E-2 0E+0 -5.74047E+2 0E+0 0E+0 +Mg(SO4):7H2O = +1.000Mg+2 +1.000SO4-2 +7.000H2O + log_k -1.88 #84HAR/MOL + delta_h +10.990 #kJ/mol +# Enthalpy of formation: -3388.138 kJ/mol + -analytic 45.36535E-3 00.00000E+0 -57.40477E+1 00.00000E+0 00.00000E+0 Ettringite -Ca6Al2(SO4)3(OH)12:26H2O = 6.000Ca+2 + 2.000Al+3 - 12.000H+ + 3.000SO4-2 + 38.000H2O - log_k 56.970 #10BLA/BOU2 - delta_h -379.830 #kJ/mol - # Enthalpy of formation: -17544.53 #kJ/mol #10BLA/BOU2 - -analytic -9.57326E+0 0E+0 1.98399E+4 0E+0 0E+0 +Ca6Al2(SO4)3(OH)12:26H2O = +6.000Ca+2 +2.000Al+3 -12.000H+ +3.000SO4-2 +38.000H2O + log_k +56.97 #10BLA/BOU2 + delta_h -379.830 #kJ/mol +# Enthalpy of formation: -17544.530kJ/mol 10BLA/BOU2 + -analytic -95.73360E-1 00.00000E+0 19.83990E+3 00.00000E+0 00.00000E+0 + -Vm 710.320 Ettringite-Fe -Ca6Fe2(SO4)3(OH)12:26H2O = 6.000Ca+2 + 2.000Fe+3 - 12.000H+ + 3.000SO4-2 + 38.000H2O - log_k 54.550 #10BLA/BOU2 - delta_h -343.754 #kJ/mol - # Enthalpy of formation: -16601.806 #kJ/mol - -analytic -5.67303E+0 0E+0 1.79555E+4 0E+0 0E+0 - -Eu(CO3)(OH)(cr) -Eu(CO3)(OH) = 1.000Eu+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O - log_k -9.630 - delta_h -43.391 #kJ/mol - # Enthalpy of formation: -1523 #kJ/mol #05ROR/FUG - -analytic -1.72318E+1 0E+0 2.26647E+3 0E+0 0E+0 - -Eu(CO3)(OH):0.5H2O(s) -Eu(CO3)(OH):0.5H2O = 1.000Eu+3 - 1.000H+ + 1.000CO3-2 + 1.500H2O - log_k -7.800 #95SPA/BRU - delta_h -55.906 #kJ/mol - # Enthalpy of formation: -1653.4 #kJ/mol #05ROR/FUG - -analytic -1.75943E+1 0E+0 2.92017E+3 0E+0 0E+0 - -Eu(NO3)3:6H2O(s) -Eu(NO3)3:6H2O = 1.000Eu+3 + 3.000NO3- + 6.000H2O - log_k 1.840 #95SPA/BRU - delta_h 16.839 #kJ/mol - # Enthalpy of formation: -2957.7 #kJ/mol #82WAG/EVA - -analytic 4.79006E+0 0E+0 -8.79561E+2 0E+0 0E+0 - -Eu(OH)3(am) -Eu(OH)3 = 1.000Eu+3 - 3.000H+ + 3.000H2O - log_k 17.600 #98DIA/RAG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.76E+1 0E+0 0E+0 0E+0 0E+0 - -Eu(OH)3(cr) -Eu(OH)3 = 1.000Eu+3 - 3.000H+ + 3.000H2O - log_k 15.460 #98DIA/RAG - delta_h -127.542 #kJ/mol - # Enthalpy of formation: -1335.279 #kJ/mol - -analytic -6.88437E+0 0E+0 6.66197E+3 0E+0 0E+0 - -Eu(PO4):xH2O(s) -Eu(PO4) = 1.000Eu+3 - 2.000H+ + 1.000H2(PO4)- - log_k -4.840 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.84E+0 0E+0 0E+0 0E+0 0E+0 +Ca6Fe2(SO4)3(OH)12:26H2O = +6.000Ca+2 +2.000Fe+3 -12.000H+ +3.000SO4-2 +38.000H2O + log_k +54.55 #10BLA/BOU2 + delta_h -346.706 #kJ/mol +# Enthalpy of formation: -16600.951kJ/mol + -analytic -61.90284E-1 00.00000E+0 18.10972E+3 00.00000E+0 00.00000E+0 + -Vm 711.800 Eu(cr) -Eu = 1.000Eu+3 + 1.500H2O - 3.000H+ - 0.750O2 - log_k 165.125 - delta_h -1024.976 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA - -analytic -1.44427E+1 0E+0 5.35381E+4 0E+0 0E+0 +Eu = +1.000Eu+3 +3.000e- + log_k +100.64 + delta_h -605.325 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 82WAG/EVA + -analytic -54.08388E-1 00.00000E+0 31.61833E+3 00.00000E+0 00.00000E+0 -Eu2(CO3)3:3H2O(s) -Eu2(CO3)3:3H2O = 2.000Eu+3 + 3.000CO3-2 + 3.000H2O - log_k -35.000 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.5E+1 0E+0 0E+0 0E+0 0E+0 +Eu(NO3)3:6H2O(s) +Eu(NO3)3:6H2O = +1.000Eu+3 +3.000NO3- +6.000H2O + log_k +1.84 #95SPA/BRU + delta_h +16.845 #kJ/mol +# Enthalpy of formation: -2957.700 kJ/mol 82WAG/EVA + -analytic 47.91117E-1 00.00000E+0 -87.98756E+1 00.00000E+0 00.00000E+0 + +Eu(OH)3(am) +Eu(OH)3 = +1.000Eu+3 -3.000H+ +3.000H2O + log_k +17.60 #98DIA/RAG + -analytic 17.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +Eu(OH)3(cr) +Eu(OH)3 = +1.000Eu+3 -3.000H+ +3.000H2O + log_k +15.46 #98DIA/RAG + delta_h -127.543 #kJ/mol +# Enthalpy of formation: -1335.272 kJ/mol + -analytic -68.84574E-1 00.00000E+0 66.62035E+2 00.00000E+0 00.00000E+0 + +Eu(PO4):xH2O(s) +Eu(PO4) = +1.000Eu+3 -2.000H+ +1.000H2(PO4)- + log_k -4.84 #95SPA/BRU + -analytic -48.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +Eu2(CO3)3(s) +Eu2(CO3)3 = +2.000Eu+3 +3.000CO3-2 + log_k -35.00 #95SPA/BRU + -analytic -35.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Eu2(SO4)3:8H2O(s) -Eu2(SO4)3:8H2O = 2.000Eu+3 + 3.000SO4-2 + 8.000H2O - log_k -10.200 #95SPA/BRU - delta_h -90.974 #kJ/mol - # Enthalpy of formation: -6134.348 #kJ/mol - -analytic -2.61379E+1 0E+0 4.7519E+3 0E+0 0E+0 +Eu2(SO4)3:8H2O = +2.000Eu+3 +3.000SO4-2 +8.000H2O + log_k -10.20 #95SPA/BRU + delta_h -90.974 #kJ/mol +# Enthalpy of formation: -6134.332 kJ/mol + -analytic -26.13796E+0 00.00000E+0 47.51903E+2 00.00000E+0 00.00000E+0 Eu2O3(cubic) -Eu2O3 = 2.000Eu+3 - 6.000H+ + 3.000H2O - log_k 52.400 #95SPA/BRU - delta_h -405.453 #kJ/mol - # Enthalpy of formation: -1662.7 #kJ/mol #82WAG/EVA - -analytic -1.86322E+1 0E+0 2.11783E+4 0E+0 0E+0 +Eu2O3 = +2.000Eu+3 -6.000H+ +3.000H2O + log_k +52.40 #95SPA/BRU + delta_h -405.440 #kJ/mol +# Enthalpy of formation: -1662.700 kJ/mol 82WAG/EVA + -analytic -18.63004E+0 00.00000E+0 21.17761E+3 00.00000E+0 00.00000E+0 Eu2O3(monoclinic) -Eu2O3 = 2.000Eu+3 - 6.000H+ + 3.000H2O - log_k 53.470 - delta_h -418.514 #kJ/mol - # Enthalpy of formation: -1649.638 #kJ/mol - -analytic -1.98504E+1 0E+0 2.18605E+4 0E+0 0E+0 +Eu2O3 = +2.000Eu+3 -6.000H+ +3.000H2O + log_k +53.47 + delta_h -418.513 #kJ/mol +# Enthalpy of formation: -1649.626 kJ/mol + -analytic -19.85033E+0 00.00000E+0 21.86046E+3 00.00000E+0 00.00000E+0 Eu3O4(s) -Eu3O4 = 3.000Eu+3 - 9.000H+ + 4.500H2O - 0.250O2 - log_k 114.515 - delta_h -829.196 #kJ/mol - # Enthalpy of formation: -2270 #kJ/mol - -analytic -3.07536E+1 0E+0 4.33118E+4 0E+0 0E+0 +Eu3O4 = +3.000Eu+3 -8.000H+ +1.000e- +4.000H2O + log_k +93.02 + delta_h -688.765 #kJ/mol +# Enthalpy of formation: -2270.529 kJ/mol + -analytic -27.64645E+0 00.00000E+0 35.97670E+3 00.00000E+0 00.00000E+0 EuBr3(s) -EuBr3 = 1.000Eu+3 + 3.000Br- - log_k 30.190 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.019E+1 0E+0 0E+0 0E+0 0E+0 +EuBr3 = +1.000Eu+3 +3.000Br- + log_k +30.19 #95SPA/BRU + -analytic 30.19000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 EuCl(OH)2(s) -EuCl(OH)2 = 1.000Eu+3 - 2.000H+ + 1.000Cl- + 2.000H2O - log_k 9.130 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.13E+0 0E+0 0E+0 0E+0 0E+0 +EuCl(OH)2 = +1.000Eu+3 -2.000H+ +1.000Cl- +2.000H2O + log_k +9.13 #95SPA/BRU + -analytic 91.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 EuCl2(s) -EuCl2 = 1.000Eu+3 + 2.000Cl- + 0.500H2O - 1.000H+ - 0.250O2 - log_k 32.715 #95SPA/BRU - delta_h -255.373 #kJ/mol - # Enthalpy of formation: -824 #kJ/mol #82WAG/EVA - -analytic -1.20243E+1 0E+0 1.3339E+4 0E+0 0E+0 +EuCl2 = +1.000Eu+3 +1.000e- +2.000Cl- + log_k +11.22 #95SPA/BRU + delta_h -115.485 #kJ/mol +# Enthalpy of formation: -824.000 kJ/mol 82WAG/EVA + -analytic -90.12104E-1 00.00000E+0 60.32202E+2 00.00000E+0 00.00000E+0 EuCl3(s) -EuCl3 = 1.000Eu+3 + 3.000Cl- - log_k 19.720 #96FAL/REA - delta_h -170.571 #kJ/mol - # Enthalpy of formation: -936 #kJ/mol #82WAG/EVA - -analytic -1.01627E+1 0E+0 8.90953E+3 0E+0 0E+0 +EuCl3 = +1.000Eu+3 +3.000Cl- + log_k +19.72 #96FAL/REA + delta_h -170.565 #kJ/mol +# Enthalpy of formation: -936.000 kJ/mol 82WAG/EVA + -analytic -10.16171E+0 00.00000E+0 89.09230E+2 00.00000E+0 00.00000E+0 EuCl3:6H2O(s) -EuCl3:6H2O = 1.000Eu+3 + 3.000Cl- + 6.000H2O - log_k 5.200 #95SPA/BRU - delta_h -41.414 #kJ/mol - # Enthalpy of formation: -2780.137 #kJ/mol - -analytic -2.05541E+0 0E+0 2.1632E+3 0E+0 0E+0 +EuCl3:6H2O = +1.000Eu+3 +3.000Cl- +6.000H2O + log_k +5.20 #95SPA/BRU + delta_h -41.414 #kJ/mol +# Enthalpy of formation: -2780.128 kJ/mol + -analytic -20.55421E-1 00.00000E+0 21.63204E+2 00.00000E+0 00.00000E+0 + +EuCO3OH(cr) +Eu(CO3)(OH) = +1.000Eu+3 -1.000H+ +1.000CO3-2 +1.000H2O + log_k -9.63 + delta_h -43.385 #kJ/mol +# Enthalpy of formation: -1523.000 kJ/mol 05ROR/FUG + -analytic -17.23073E+0 00.00000E+0 22.66156E+2 00.00000E+0 00.00000E+0 + +EuCO3OH:0.5H2O(s) +Eu(CO3)(OH):0.5H2O = +1.000Eu+3 -1.000H+ +1.000CO3-2 +1.500H2O + log_k -7.80 #95SPA/BRU + delta_h -55.900 #kJ/mol +# Enthalpy of formation: -1653.400 kJ/mol 05ROR/FUG + -analytic -17.59326E+0 00.00000E+0 29.19860E+2 00.00000E+0 00.00000E+0 EuF3(s) -EuF3 = 1.000Eu+3 + 3.000F- - log_k -18.500 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.85E+1 0E+0 0E+0 0E+0 0E+0 +EuF3 = +1.000Eu+3 +3.000F- + log_k -18.50 #96FAL/REA + -analytic -18.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 EuF3:0.5H2O(s) -EuF3:0.5H2O = 1.000Eu+3 + 3.000F- + 0.500H2O - log_k -17.200 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.72E+1 0E+0 0E+0 0E+0 0E+0 +EuF3:0.5H2O = +1.000Eu+3 +3.000F- +0.500H2O + log_k -17.20 #95SPA/BRU + -analytic -17.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 EuO(s) -EuO = 1.000Eu+3 - 3.000H+ + 1.500H2O - 0.250O2 - log_k 66.265 - delta_h -439.894 #kJ/mol - # Enthalpy of formation: -591.149 #kJ/mol - -analytic -1.08009E+1 0E+0 2.29772E+4 0E+0 0E+0 +EuO = +1.000Eu+3 -2.000H+ +1.000e- +1.000H2O + log_k +44.77 + delta_h -300.012 #kJ/mol +# Enthalpy of formation: -591.143 kJ/mol + -analytic -77.89846E-1 00.00000E+0 15.67072E+3 00.00000E+0 00.00000E+0 EuOCl(s) -EuOCl = 1.000Eu+3 - 2.000H+ + 1.000Cl- + 1.000H2O - log_k 15.810 #95SPA/BRU - delta_h -154.741 #kJ/mol - # Enthalpy of formation: -903.5 #kJ/mol - -analytic -1.12994E+1 0E+0 8.08267E+3 0E+0 0E+0 +EuOCl = +1.000Eu+3 -2.000H+ +1.000Cl- +1.000H2O + log_k +15.81 #95SPA/BRU + delta_h -154.735 #kJ/mol +# Enthalpy of formation: -903.500 kJ/mol 98BUR/PET + -analytic -11.29841E+0 00.00000E+0 80.82372E+2 00.00000E+0 00.00000E+0 EuPO4:H2O(cr) -EuPO4:H2O = 1.000Eu+3 - 2.000H+ + 1.000H2(PO4)- + 1.000H2O - log_k -6.440 #97LIU/BYR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.44E+0 0E+0 0E+0 0E+0 0E+0 +EuPO4:H2O = +1.000Eu+3 -2.000H+ +1.000H2(PO4)- +1.000H2O + log_k -6.44 #97LIU/BYR + -analytic -64.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 EuSO4(s) -EuSO4 = 1.000Eu+3 + 1.000SO4-2 + 0.500H2O - 1.000H+ - 0.250O2 - log_k 18.975 #95SPA/BRU - delta_h -232.746 #kJ/mol - # Enthalpy of formation: -1421.807 #kJ/mol - -analytic -2.18002E+1 0E+0 1.21571E+4 0E+0 0E+0 +EuSO4 = +1.000Eu+3 +1.000e- +1.000SO4-2 + log_k -2.52 #95SPA/BRU + delta_h -92.864 #kJ/mol +# Enthalpy of formation: -1421.801 kJ/mol + -analytic -18.78907E+0 00.00000E+0 48.50625E+2 00.00000E+0 00.00000E+0 Fayalite -Fe2(SiO4) = 2.000Fe+2 - 4.000H+ + 1.000H4(SiO4) - log_k 19.510 - delta_h -163.054 #kJ/mol - # Enthalpy of formation: -1478.14 #kJ/mol #95ROB/HEM - -analytic -9.05579E+0 0E+0 8.51689E+3 0E+0 0E+0 +Fe2(SiO4) = +2.000Fe+2 -4.000H+ +1.000H4(SiO4) + log_k +19.55 + delta_h -163.644 #kJ/mol +# Enthalpy of formation: -1478.140 kJ/mol 95ROB/HEM + -analytic -91.19198E-1 00.00000E+0 85.47721E+2 00.00000E+0 00.00000E+0 + +Fe(alpha,cr) +Fe = +1.000Fe+2 +2.000e- + log_k +15.89 + delta_h -90.295 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 13LEM/BER + -analytic 70.99504E-3 00.00000E+0 47.16436E+2 00.00000E+0 00.00000E+0 Fe(OH)2(cr) -Fe(OH)2 = 1.000Fe+2 - 2.000H+ + 2.000H2O - log_k 12.760 - delta_h -99.056 #kJ/mol - # Enthalpy of formation: -574.011 #kJ/mol - -analytic -4.59384E+0 0E+0 5.17405E+3 0E+0 0E+0 +Fe(OH)2 = +1.000Fe+2 -2.000H+ +2.000H2O + log_k +12.78 + delta_h -87.915 #kJ/mol +# Enthalpy of formation: -574.040 kJ/mol 98CHA in 04CHI + -analytic -26.22047E-1 00.00000E+0 45.92120E+2 00.00000E+0 00.00000E+0 Fe(PO4)(cr) -Fe(PO4) = 1.000Fe+3 - 2.000H+ + 1.000H2(PO4)- - log_k -6.240 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) - delta_h -18.600 #kJ/mol - # Enthalpy of formation: -1333 #kJ/mol - -analytic -9.49858E+0 0E+0 9.71544E+2 0E+0 0E+0 +Fe(PO4) = +1.000Fe+3 -2.000H+ +1.000H2(PO4)- + log_k -1.39 + delta_h -85.096 #kJ/mol +# Enthalpy of formation: -1267.560 kJ/mol 20LEM/PAL + -analytic -16.29818E+0 00.00000E+0 44.44874E+2 00.00000E+0 00.00000E+0 -Fe(s) -Fe = 1.000Fe+2 + 1.000H2O - 2.000H+ - 0.500O2 - log_k 58.850 #95PAR/KHO in 98CHI - delta_h -369.763 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol - -analytic -5.9296E+0 0E+0 1.9314E+4 0E+0 0E+0 +Fe0.932O(s) +Fe0.932O = +0.932Fe+2 -2.000H+ -0.136e- +1.000H2O + log_k +13.51 + delta_h -104.185 #kJ/mol +# Enthalpy of formation: -265.800 kJ/mol 20LEM/PAL + -analytic -47.42428E-1 00.00000E+0 54.41962E+2 00.00000E+0 00.00000E+0 Fe1.04Se(beta) -Fe1.04Se = 1.040Fe+2 - 1.080H+ + 1.000HSe- + 0.040H2O - 0.020O2 - log_k -1.680 - delta_h -20.891 #kJ/mol - # Enthalpy of formation: -69.6 #kJ/mol #05OLI/NOL - -analytic -5.34026E+0 0E+0 1.09119E+3 0E+0 0E+0 +Fe1.04Se = +1.040Fe+2 -1.000H+ +0.080e- +1.000HSe- + log_k -3.38 + delta_h -10.007 #kJ/mol +# Enthalpy of formation: -69.600 kJ/mol 05OLI/NOL + -analytic -51.33151E-1 00.00000E+0 52.27020E+1 00.00000E+0 00.00000E+0 Fe2(SeO3)3:6H2O(s) -Fe2(SeO3)3:6H2O = 2.000Fe+3 + 3.000SeO3-2 + 6.000H2O - log_k -41.580 #05OLI/NOL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.158E+1 0E+0 0E+0 0E+0 0E+0 +Fe2(SeO3)3:6H2O = +2.000Fe+3 +3.000SeO3-2 +6.000H2O + log_k -41.58 #05OLI/NOL + -analytic -41.58000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +Fe3O4(s) +Fe3O4 = +2.000Fe+3 +1.000Fe+2 -8.000H+ +4.000H2O + log_k +12.60 #18BRU/GON + -analytic 12.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Fe3Se4(gamma) -Fe3Se4 = 3.000Fe+2 - 2.000H+ + 4.000HSe- - 1.000H2O + 0.500O2 - log_k -68.590 - delta_h 301.963 #kJ/mol - # Enthalpy of formation: -235 #kJ/mol #05OLI/NOL - -analytic -1.56884E+1 0E+0 -1.57726E+4 0E+0 0E+0 - -Fe5(OH)(PO4)3(s) -Fe5(OH)(PO4)3 = 5.000Fe+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O - log_k -402.320 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.0232E+2 0E+0 0E+0 0E+0 0E+0 +Fe3Se4 = +3.000Fe+2 -4.000H+ -2.000e- +4.000HSe- + log_k -25.53 + delta_h +21.315 #kJ/mol +# Enthalpy of formation: -235.000 kJ/mol 05OLI/NOL + -analytic -21.79577E+0 00.00000E+0 -11.13360E+2 00.00000E+0 00.00000E+0 Fe7Se8(alfa) -Fe7Se8 = 7.000Fe+2 - 6.000H+ + 8.000HSe- - 1.000H2O + 0.500O2 - log_k -78.590 - delta_h 227.663 #kJ/mol - # Enthalpy of formation: -463.5 #kJ/mol #05OLI/NOL - -analytic -3.87052E+1 0E+0 -1.18916E+4 0E+0 0E+0 +Fe7Se8 = +7.000Fe+2 -8.000H+ -2.000e- +8.000HSe- + log_k -35.44 + delta_h -54.165 #kJ/mol +# Enthalpy of formation: -463.500 kJ/mol 05OLI/NOL + -analytic -44.92930E+0 00.00000E+0 28.29235E+2 00.00000E+0 00.00000E+0 FeAl2O4(s) -FeAl2O4 = 1.000Fe+2 + 2.000Al+3 - 8.000H+ + 4.000H2O - log_k 27.200 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.72E+1 0E+0 0E+0 0E+0 0E+0 +FeAl2O4 = +1.000Fe+2 +2.000Al+3 -8.000H+ +4.000H2O + log_k +27.20 #96FAL/REA + -analytic 27.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +FeF2(cr) +FeF2 = +1.000Fe+2 +2.000F- + log_k -2.76 + delta_h -48.895 #kJ/mol +# Enthalpy of formation: -712.100 kJ/mol 13LEM/BER + -analytic -11.32604E+0 00.00000E+0 25.53964E+2 00.00000E+0 00.00000E+0 FeMoO4(s) -FeMoO4 = 1.000Fe+2 + 1.000MoO4-2 - log_k -8.350 - delta_h -11.534 #kJ/mol - # Enthalpy of formation: -1075.466 #kJ/mol - -analytic -1.03707E+1 0E+0 6.02462E+2 0E+0 0E+0 +FeMoO4 = +1.000Fe+2 +1.000MoO4-2 + log_k -8.32 + delta_h -11.893 #kJ/mol +# Enthalpy of formation: -1075.402 kJ/mol + -analytic -10.40356E+0 00.00000E+0 62.12147E+1 00.00000E+0 00.00000E+0 FeO(s) -FeO = 1.000Fe+2 - 2.000H+ + 1.000H2O - log_k 13.370 #95ROB/HEM - delta_h -103.830 #kJ/mol - # Enthalpy of formation: -272 #kJ/mol - -analytic -4.82021E+0 0E+0 5.42341E+3 0E+0 0E+0 - -FeS(am) -FeS = 1.000Fe+2 - 1.000H+ + 1.000HS- - log_k -2.950 #91DAV - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.95E+0 0E+0 0E+0 0E+0 0E+0 +FeO = +1.000Fe+2 -2.000H+ +1.000H2O + log_k +13.39 + delta_h -104.125 #kJ/mol +# Enthalpy of formation: -272.000 kJ/mol 95ROB/HEM + -analytic -48.51917E-1 00.00000E+0 54.38828E+2 00.00000E+0 00.00000E+0 + -Vm 12.000 Ferrihydrite(am) -Fe(OH)3 = 1.000Fe+3 - 3.000H+ + 3.000H2O - log_k 2.540 #63SCH/MIC - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.54E+0 0E+0 0E+0 0E+0 0E+0 +Fe(OH)3 = +1.000Fe+3 -3.000H+ +3.000H2O + log_k +3.92 #21RIB/BEG from 04MAJ/NAV + -analytic 39.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +Ferrihydrite(cr) +Fe(OH)3 = +1.000Fe+3 -3.000H+ +3.000H2O + log_k +1.22 #21RIB/BEG from 05GRI + -analytic 12.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +Ferrihydrite(s) +Fe(OH)3 = +1.000Fe+3 -3.000H+ +3.000H2O + log_k +2.78 #21RIB/BEG from 63SCH/MIC + -analytic 27.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Ferroselite -FeSe2 = 1.000Fe+2 + 2.000HSe- - 1.000H2O + 0.500O2 - log_k -60.120 #05OLI/NOL - delta_h 327.063 #kJ/mol - # Enthalpy of formation: -108.7 #kJ/mol #05OLI/NOL - -analytic -2.82111E+0 0E+0 -1.70837E+4 0E+0 0E+0 +FeSe2 = +1.000Fe+2 -2.000H+ -2.000e- +2.000HSe- + log_k -17.10 + delta_h +47.005 #kJ/mol +# Enthalpy of formation: -108.700 kJ/mol 05OLI/NOL + -analytic -88.65077E-1 00.00000E+0 -24.55242E+2 00.00000E+0 00.00000E+0 Ferrosilite -FeSiO3 = 1.000Fe+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O - log_k 32.710 #95TRO: CEA, N.T.SESD n° 95/49, L. TROTIGNON avril 1996; Critique et sélection de données thermodynamiques en vue de modéliser les équilibres minéral - solution, rapport annuel 1995 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.271E+1 0E+0 0E+0 0E+0 0E+0 +FeSiO3 = +1.000Fe+2 -2.000H+ +1.000H4(SiO4) -1.000H2O + log_k +32.71 #95TRO: CEA, N.T.SESD n° 95/49, L. TROTIGNON avril 1996; Critique et sélection de données thermodynamiques en vue de modéliser les équilibres minéral - solution, rapport annuel 1995 + -analytic 32.71000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 -Ferryhydrite -Fe(OH)3 = 1.000Fe+3 - 3.000H+ + 3.000H2O - log_k 1.190 #05GRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.19E+0 0E+0 0E+0 0E+0 0E+0 +FeS(am) +FeS = +1.000Fe+2 -1.000H+ +1.000HS- + log_k -2.95 #91DAV + -analytic -29.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Fluorapatite -Ca5F(PO4)3 = 5.000Ca+2 - 6.000H+ + 1.000F- + 3.000H2(PO4)- - log_k -0.910 #74HAG - delta_h -115.603 #kJ/mol - # Enthalpy of formation: -6842.547 #kJ/mol - -analytic -2.11627E+1 0E+0 6.03836E+3 0E+0 0E+0 +Ca5F(PO4)3 = +5.000Ca+2 -6.000H+ +1.000F- +3.000H2(PO4)- + log_k -0.91 #74HAG + delta_h -115.603 #kJ/mol +# Enthalpy of formation: -6842.544 kJ/mol + -analytic -21.16278E+0 00.00000E+0 60.38365E+2 00.00000E+0 00.00000E+0 + -Vm 157.600 Fluorite -CaF2 = 1.000Ca+2 + 2.000F- - log_k -10.600 - delta_h 19.623 #kJ/mol - # Enthalpy of formation: -1233.323 #kJ/mol - -analytic -7.1622E+0 0E+0 -1.02498E+3 0E+0 0E+0 +CaF2 = +1.000Ca+2 +2.000F- + log_k -10.60 #96FAL/REA + delta_h +19.623 #kJ/mol 90NOR/PLU +# Enthalpy of formation: -1233.323 kJ/mol + -analytic -71.62198E-1 00.00000E+0 -10.24981E+2 00.00000E+0 00.00000E+0 + -Vm 24.540 Foshagite -Ca4Si3O9(OH)2:0.5H2O = 4.000Ca+2 - 8.000H+ + 3.000H4(SiO4) - 0.500H2O - log_k 65.960 #10BLA/BOU1 - delta_h -380.237 #kJ/mol - # Enthalpy of formation: -6032.43 #kJ/mol #56NEW - -analytic -6.54565E-1 0E+0 1.98611E+4 0E+0 0E+0 +Ca4Si3O9(OH)2:0.5H2O = +4.000Ca+2 -8.000H+ +3.000H4(SiO4) -0.500H2O + log_k +65.96 #10BLA/BOU1 + delta_h -380.237 #kJ/mol +# Enthalpy of formation: -6032.430 kJ/mol 56NEW + -analytic -65.46629E-2 00.00000E+0 19.86116E+3 00.00000E+0 00.00000E+0 + -Vm 160.660 Friedel-salt -Ca4Al2(OH)12Cl2:4H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 2.000Cl- + 16.000H2O - log_k 74.930 #10BLA/BOU2 - delta_h -486.200 #kJ/mol - # Enthalpy of formation: -7670.04 #kJ/mol #76HOU/STE - -analytic -1.02485E+1 0E+0 2.5396E+4 0E+0 0E+0 +Ca4Al2(OH)12Cl2:4H2O = +4.000Ca+2 +2.000Al+3 -12.000H+ +2.000Cl- +16.000H2O + log_k +74.93 #10BLA/BOU2 + delta_h -486.200 #kJ/mol +# Enthalpy of formation: -7670.040 kJ/mol 76HOU/STE + -analytic -10.24858E+0 00.00000E+0 25.39599E+3 00.00000E+0 00.00000E+0 + -Vm 276.240 Galena -PbS = 1.000Pb+2 - 1.000H+ + 1.000HS- - log_k -14.840 - delta_h 82.940 #kJ/mol - # Enthalpy of formation: -98.32 #kJ/mol #98CHA - -analytic -3.09557E-1 0E+0 -4.33225E+3 0E+0 0E+0 +PbS = +1.000Pb+2 -1.000H+ +1.000HS- + log_k -14.84 + delta_h +82.940 #kJ/mol +# Enthalpy of formation: -98.320 kJ/mol 98CHA + -analytic -30.95357E-2 00.00000E+0 -43.32258E+2 00.00000E+0 00.00000E+0 Gaylussite -CaNa2(CO3)2:5H2O = 1.000Ca+2 + 2.000Na+ + 2.000CO3-2 + 5.000H2O - log_k -9.430 #99KON/KON - delta_h 31.099 #kJ/mol - # Enthalpy of formation: -3834.389 #kJ/mol - -analytic -3.9817E+0 0E+0 -1.62441E+3 0E+0 0E+0 +CaNa2(CO3)2:5H2O = +1.000Ca+2 +2.000Na+ +2.000CO3-2 +5.000H2O + log_k -9.43 #99KON/KON + delta_h +31.099 #kJ/mol +# Enthalpy of formation: -3834.387 kJ/mol + -analytic -39.81689E-1 00.00000E+0 -16.24414E+2 00.00000E+0 00.00000E+0 Gibbsite -Al(OH)3 = 1.000Al+3 - 3.000H+ + 3.000H2O - log_k 7.740 #95POK/HEL - delta_h -102.759 #kJ/mol - # Enthalpy of formation: -1293.131 #kJ/mol - -analytic -1.02626E+1 0E+0 5.36747E+3 0E+0 0E+0 +Al(OH)3 = +1.000Al+3 -3.000H+ +3.000H2O + log_k +7.74 #95POK/HEL + delta_h -102.784 #kJ/mol +# Enthalpy of formation: -1293.105 kJ/mol + -analytic -10.26698E+0 00.00000E+0 53.68782E+2 00.00000E+0 00.00000E+0 + -Vm 31.960 Gismondine -Ca2Al4Si4O16:9H2O = 2.000Ca+2 + 4.000Al+3 - 16.000H+ + 4.000H4(SiO4) + 9.000H2O - log_k 39.010 - delta_h -477.046 #kJ/mol - # Enthalpy of formation: -11179.8 #kJ/mol #89CHE/RIM - -analytic -4.45647E+1 0E+0 2.49178E+4 0E+0 0E+0 +Ca2Al4Si4O16:9H2O = +2.000Ca+2 +4.000Al+3 -16.000H+ +4.000H4(SiO4) +9.000H2O + log_k +38.97 + delta_h -477.046 #kJ/mol +# Enthalpy of formation: -11179.800kJ/mol 89CHE/RIM + -analytic -44.60487E+0 00.00000E+0 24.91785E+3 00.00000E+0 00.00000E+0 + -Vm 315.070 Glaserite -Na2K6(SO4)4 = 6.000K+ + 2.000Na+ + 4.000SO4-2 - log_k -7.610 #80HAR/WEA - delta_h 78.360 #kJ/mol - # Enthalpy of formation: -5709.24 #kJ/mol - -analytic 6.11806E+0 0E+0 -4.09302E+3 0E+0 0E+0 +Na2K6(SO4)4 = +6.000K+ +2.000Na+ +4.000SO4-2 + log_k -7.61 #80HAR/WEA + delta_h +78.360 #kJ/mol +# Enthalpy of formation: -5709.240 kJ/mol 80HAR/WEA + -analytic 61.18083E-1 00.00000E+0 -40.93028E+2 00.00000E+0 00.00000E+0 Glauberite -Na2Ca(SO4)2 = 1.000Ca+2 + 2.000Na+ + 2.000SO4-2 - log_k 1.970 #84HAR/MOL - delta_h -13.160 #kJ/mol - # Enthalpy of formation: -2829.2 #kJ/mol #82WAG/EVA - -analytic -3.3553E-1 0E+0 6.87394E+2 0E+0 0E+0 +Na2Ca(SO4)2 = +1.000Ca+2 +2.000Na+ +2.000SO4-2 + log_k +1.97 #84HAR/MOL + delta_h -13.160 #kJ/mol +# Enthalpy of formation: -2829.200 kJ/mol 82WAG/EVA + -analytic -33.55330E-2 00.00000E+0 68.73947E+1 00.00000E+0 00.00000E+0 Glauconite -(K0.75Mg0.25Fe1.5Al0.25)(Al0.25Si3.75)O10(OH)2 = 0.250Mg+2 + 0.750K+ + 1.250Fe+3 + 0.250Fe+2 + 0.500Al+3 - 7.000H+ + 3.750H4(SiO4) - 3.000H2O - log_k 1.860 - delta_h -129.662 #kJ/mol - # Enthalpy of formation: -5151.13 #kJ/mol #15BLA/VIE - -analytic -2.08558E+1 0E+0 6.77271E+3 0E+0 0E+0 +(K0.75Mg0.25Fe1.5Al0.25)(Al0.25Si3.75)O10(OH)2 = +0.250Mg+2 +0.750K+ +1.250Fe+3 +0.250Fe+2 +0.500Al+3 -7.000H+ +3.750H4(SiO4) -3.000H2O + log_k +1.84 + delta_h -131.056 #kJ/mol +# Enthalpy of formation: -5151.130 kJ/mol 15BLA/VIE + -analytic -21.12003E+0 00.00000E+0 68.45532E+2 00.00000E+0 00.00000E+0 + -Vm 139.760 Goethite -FeOOH = 1.000Fe+3 - 3.000H+ + 2.000H2O - log_k 0.390 #63SCH/MIC - delta_h -61.522 #kJ/mol - # Enthalpy of formation: -559.124 #kJ/mol - -analytic -1.03882E+1 0E+0 3.21351E+3 0E+0 0E+0 +FeOOH = +1.000Fe+3 -3.000H+ +2.000H2O + log_k +0.17 + delta_h -61.256 #kJ/mol +# Enthalpy of formation: -560.460 kJ/mol 13LEM/BER + -analytic -10.56159E+0 00.00000E+0 31.99624E+2 00.00000E+0 00.00000E+0 + -Vm 20.820 + +GR-Cl +Fe3Fe(OH)8Cl = +4.000Fe+2 -8.000H+ -1.000e- +1.000Cl- +8.000H2O + log_k +41.80 + -analytic 41.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +GR-CO3 +Fe4Fe2(OH)12CO3:2H2O = +6.000Fe+2 -12.000H+ -2.000e- +1.000CO3-2 +14.000H2O + log_k +55.50 + -analytic 55.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Greenalite -Fe3Si2O5(OH)4 = 3.000Fe+2 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O - log_k 21.770 - delta_h -177.218 #kJ/mol - # Enthalpy of formation: -3301 #kJ/mol #83MIY/KLE - -analytic -9.27722E+0 0E+0 9.25673E+3 0E+0 0E+0 +Fe3Si2O5(OH)4 = +3.000Fe+2 -6.000H+ +2.000H4(SiO4) +1.000H2O + log_k +21.82 + delta_h -178.103 #kJ/mol +# Enthalpy of formation: -3301.000 kJ/mol 83MIY/KLE + -analytic -93.82306E-1 00.00000E+0 93.02968E+2 00.00000E+0 00.00000E+0 + -Vm 115.000 + +Greigite +Fe3S4 = +3.000Fe+2 -4.000H+ -2.000e- +4.000HS- + log_k -15.03 + -analytic -15.03000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +GR-SO4 +Fe4Fe2(OH)12SO4 = +6.000Fe+2 -12.000H+ -2.000e- +1.000SO4-2 +12.000H2O + log_k +58.30 + -analytic 58.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Gypsum -CaSO4:2H2O = 1.000Ca+2 + 1.000SO4-2 + 2.000H2O - log_k -4.610 - delta_h -1.050 #kJ/mol - # Enthalpy of formation: -2022.95 #kJ/mol #87GAR/PAR - -analytic -4.79395E+0 0E+0 5.48452E+1 0E+0 0E+0 +CaSO4:2H2O = +1.000Ca+2 +1.000SO4-2 +2.000H2O + log_k -4.61 + delta_h -1.050 #kJ/mol +# Enthalpy of formation: -2022.950 kJ/mol 87GAR/PAR + -analytic -47.93952E-1 00.00000E+0 54.84532E+0 00.00000E+0 00.00000E+0 + -Vm 74.690 Gyrolite -Ca2Si3O7.5(OH):2H2O = 2.000Ca+2 - 4.000H+ + 3.000H4(SiO4) - 1.500H2O - log_k 22.340 #10BLA/BOU1 - delta_h -122.847 #kJ/mol - # Enthalpy of formation: -4917.99 #kJ/mol #10BLA/BOU1 - -analytic 8.18161E-1 0E+0 6.41674E+3 0E+0 0E+0 +Ca2Si3O7.5(OH):2H2O = +2.000Ca+2 -4.000H+ +3.000H4(SiO4) -1.500H2O + log_k +22.34 #10BLA/BOU1 + delta_h -122.847 #kJ/mol +# Enthalpy of formation: -4917.990 kJ/mol 10BLA/BOU1 + -analytic 81.81294E-2 00.00000E+0 64.16746E+2 00.00000E+0 00.00000E+0 + -Vm 137.340 H2MoO4(s) -H2MoO4 = 2.000H+ + 1.000MoO4-2 - log_k -13.170 - delta_h 48.763 #kJ/mol - # Enthalpy of formation: -1045.763 #kJ/mol - -analytic -4.6271E+0 0E+0 -2.54707E+3 0E+0 0E+0 +H2MoO4 = +2.000H+ +1.000MoO4-2 + log_k -13.17 + delta_h +48.763 #kJ/mol +# Enthalpy of formation: -1045.763 kJ/mol + -analytic -46.27089E-1 00.00000E+0 -25.47069E+2 00.00000E+0 00.00000E+0 H3Cit:H2O(cr) -H3Cit:H2O = 3.000H+ + 1.000Cit-3 + 1.000H2O - log_k -12.940 #05HUM/AND - delta_h 32.710 #kJ/mol - # Enthalpy of formation: -1838.46 #kJ/mol - -analytic -7.20946E+0 0E+0 -1.70856E+3 0E+0 0E+0 +H3Cit:H2O = +3.000H+ +1.000Cit-3 +1.000H2O + log_k -12.94 #05HUM/AND + delta_h +32.710 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1838.460 kJ/mol + -analytic -72.09454E-1 00.00000E+0 -17.08562E+2 00.00000E+0 00.00000E+0 H4Edta(cr) -H4Edta = 4.000H+ + 1.000Edta-4 - log_k -27.220 #05HUM/AND - delta_h 55.000 #kJ/mol - # Enthalpy of formation: -1759.8 #kJ/mol - -analytic -1.75844E+1 0E+0 -2.87285E+3 0E+0 0E+0 - -HBeidellite-Ca -Ca0.17Al2.34Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O - log_k 2.110 - delta_h -160.492 #kJ/mol - # Enthalpy of formation: -7056.996 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -2.6007E+1 0E+0 8.38307E+3 0E+0 0E+0 - -HBeidellite-K -K0.34Al2.34Si3.66O10(OH)2:1.96H2O = 0.340K+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O - log_k 2.240 - delta_h -167.142 #kJ/mol - # Enthalpy of formation: -6332.047 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -2.7042E+1 0E+0 8.73042E+3 0E+0 0E+0 - -HBeidellite-Mg -Mg0.17Al2.34Si3.66O10(OH)2:4.61H2O = 0.170Mg+2 + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O - log_k 2.240 - delta_h -159.892 #kJ/mol - # Enthalpy of formation: -7090.409 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -2.57718E+1 0E+0 8.35173E+3 0E+0 0E+0 - -HBeidellite-Na -Na0.34Al2.34Si3.66O10(OH)2:3.84H2O = 0.340Na+ + 2.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O - log_k 1.860 - delta_h -171.523 #kJ/mol - # Enthalpy of formation: -6861.015 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -2.81895E+1 0E+0 8.95926E+3 0E+0 0E+0 - -HMontmorillonite-BCCa -Ca0.17Mg0.34Al1.66Si4O10(OH)2:4.45H2O = 0.170Ca+2 + 0.340Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.450H2O - log_k 2.200 - delta_h -118.557 #kJ/mol - # Enthalpy of formation: -6999.676 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -1.85703E+1 0E+0 6.19265E+3 0E+0 0E+0 - -HMontmorillonite-BCK -K0.34Mg0.34Al1.66Si4O10(OH)2:1.96H2O = 0.340Mg+2 + 0.340K+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 2.040H2O - log_k 2.090 - delta_h -123.828 #kJ/mol - # Enthalpy of formation: -6276.107 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -1.96037E+1 0E+0 6.46798E+3 0E+0 0E+0 - -HMontmorillonite-BCMg -Mg0.17Mg0.34Al1.66Si4O10(OH)2:4.61H2O = 0.510Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.610H2O - log_k 2.350 - delta_h -118.107 #kJ/mol - # Enthalpy of formation: -7032.939 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -1.83414E+1 0E+0 6.16915E+3 0E+0 0E+0 - -HMontmorillonite-BCNa -Na0.34Mg0.34Al1.66Si4O10(OH)2:3.84H2O = 0.340Mg+2 + 0.340Na+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 0.160H2O - log_k 1.790 - delta_h -128.688 #kJ/mol - # Enthalpy of formation: -6804.595 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -2.07551E+1 0E+0 6.72183E+3 0E+0 0E+0 - -HMontmorillonite-HCCa -Ca0.3Mg0.6Al1.4Si4O10(OH)2:4.45H2O = 0.300Ca+2 + 0.600Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.450H2O - log_k 6.180 - delta_h -134.133 #kJ/mol - # Enthalpy of formation: -7036.126 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -1.73191E+1 0E+0 7.00624E+3 0E+0 0E+0 - -HMontmorillonite-HCK -K0.6Mg0.6Al1.4Si4O10(OH)2:1.96H2O = 0.600Mg+2 + 0.600K+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 2.040H2O - log_k 4.260 - delta_h -119.730 #kJ/mol - # Enthalpy of formation: -6327.197 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -1.67158E+1 0E+0 6.25392E+3 0E+0 0E+0 - -HMontmorillonite-HCMg -Mg0.3Mg0.6Al1.4Si4O10(OH)2:4.61H2O = 0.900Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) + 0.610H2O - log_k 6.500 - delta_h -133.713 #kJ/mol - # Enthalpy of formation: -7059.479 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -1.69255E+1 0E+0 6.98431E+3 0E+0 0E+0 - -HMontmorillonite-HCNa -Na0.6Mg0.6Al1.4Si4O10(OH)2:3.84H2O = 0.600Mg+2 + 0.600Na+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 0.160H2O - log_k 4.560 - delta_h -132.493 #kJ/mol - # Enthalpy of formation: -6844.715 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -1.86517E+1 0E+0 6.92058E+3 0E+0 0E+0 - -HNontronite-Ca -Ca0.17Fe1.67Al0.67Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O - log_k -2.830 - delta_h -109.854 #kJ/mol - # Enthalpy of formation: -6290.336 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -2.20756E+1 0E+0 5.73807E+3 0E+0 0E+0 - -HNontronite-K -K0.34Fe1.67Al0.67Si3.66O10(OH)2:1.96H2O = 0.340K+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O - log_k -2.700 - delta_h -116.514 #kJ/mol - # Enthalpy of formation: -5565.377 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -2.31123E+1 0E+0 6.08594E+3 0E+0 0E+0 - -HNontronite-Mg -Mg0.17Fe1.67Al0.67Si3.66O10(OH)2:4.61H2O = 0.170Mg+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O - log_k -2.530 - delta_h -109.254 #kJ/mol - # Enthalpy of formation: -6323.749 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -2.16705E+1 0E+0 5.70673E+3 0E+0 0E+0 - -HNontronite-Na -Na0.34Fe1.67Al0.67Si3.66O10(OH)2:3.84H2O = 0.340Na+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O - log_k -3.090 - delta_h -120.885 #kJ/mol - # Enthalpy of formation: -6094.355 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -2.42681E+1 0E+0 6.31425E+3 0E+0 0E+0 - -HSaponite-Ca -Ca0.17Mg3Al0.34Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 3.000Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O - log_k 28.390 - delta_h -239.662 #kJ/mol - # Enthalpy of formation: -7302.026 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -1.35969E+1 0E+0 1.25184E+4 0E+0 0E+0 - -HSaponite-FeCa -Ca0.17Mg2FeAl0.34Si3.66O10(OH)2:4.45H2O = 0.170Ca+2 + 2.000Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.810H2O - log_k 27.980 - delta_h -235.552 #kJ/mol - # Enthalpy of formation: -6929.136 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -1.32869E+1 0E+0 1.23037E+4 0E+0 0E+0 - -HSaponite-FeK -K0.34Mg2FeAl0.34Si3.66O10(OH)2:1.96H2O = 2.000Mg+2 + 0.340K+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O - log_k 28.110 - delta_h -242.212 #kJ/mol - # Enthalpy of formation: -6204.177 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -1.43237E+1 0E+0 1.26516E+4 0E+0 0E+0 - -HSaponite-FeMg -Mg0.17Mg2FeAl0.34Si3.66O10(OH)2:4.61H2O = 2.170Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O - log_k 28.070 - delta_h -234.962 #kJ/mol - # Enthalpy of formation: -6962.539 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -1.30935E+1 0E+0 1.22729E+4 0E+0 0E+0 - -HSaponite-FeNa -Na0.34Mg2FeAl0.34Si3.66O10(OH)2:3.84H2O = 2.000Mg+2 + 0.340Na+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O - log_k 27.720 - delta_h -246.583 #kJ/mol - # Enthalpy of formation: -6733.155 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -1.54794E+1 0E+0 1.28799E+4 0E+0 0E+0 - -HSaponite-K -K0.34Mg3Al0.34Si3.66O10(OH)2:1.96H2O = 3.000Mg+2 + 0.340K+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 0.680H2O - log_k 28.520 - delta_h -246.322 #kJ/mol - # Enthalpy of formation: -6577.067 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -1.46337E+1 0E+0 1.28663E+4 0E+0 0E+0 - -HSaponite-Mg -Mg0.17Mg3Al0.34Si3.66O10(OH)2:4.61H2O = 3.170Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.970H2O - log_k 28.510 - delta_h -239.062 #kJ/mol - # Enthalpy of formation: -7335.439 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -1.33718E+1 0E+0 1.24871E+4 0E+0 0E+0 - -HSaponite-Na -Na0.34Mg3Al0.34Si3.66O10(OH)2:3.84H2O = 3.000Mg+2 + 0.340Na+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) + 1.200H2O - log_k 28.130 - delta_h -250.693 #kJ/mol - # Enthalpy of formation: -7106.45 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -1.57895E+1 0E+0 1.30946E+4 0E+0 0E+0 - -HVermiculite-Ca -Ca0.43Mg3.00Si3.14Al0.86O10(OH)2:4.45H2O = 0.430Ca+2 + 3.000Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 3.890H2O - log_k 97.850 - delta_h -683.046 #kJ/mol - # Enthalpy of formation: -7114.496 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -2.18143E+1 0E+0 3.56779E+4 0E+0 0E+0 - -HVermiculite-K -K0.86Mg3.00Si3.14Al0.86O10(OH)2:1.96H2O = 3.000Mg+2 + 0.860K+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 1.400H2O - log_k 87.710 - delta_h -609.749 #kJ/mol - # Enthalpy of formation: -6459.427 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -1.91133E+1 0E+0 3.18494E+4 0E+0 0E+0 - -HVermiculite-Mg -Mg0.43Mg3.00Si3.14Al0.86O10(OH)2:4.61H2O = 3.430Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 4.050H2O - log_k 68.210 - delta_h -523.376 #kJ/mol - # Enthalpy of formation: -7287.219 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -2.34814E+1 0E+0 2.73378E+4 0E+0 0E+0 - -HVermiculite-Na -Na0.86Mg3.00Si3.14Al0.86O10(OH)2:3.84H2O = 3.000Mg+2 + 0.860Na+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) + 3.280H2O - log_k 96.550 - delta_h -673.353 #kJ/mol - # Enthalpy of formation: -6923.035 #kJ/mol #13BLA/VI; 11VIE/BLA - -analytic -2.14162E+1 0E+0 3.51716E+4 0E+0 0E+0 +H4Edta = +4.000H+ +1.000Edta-4 + log_k -27.22 #05HUM/AND + delta_h +55.000 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1759.800 kJ/mol + -analytic -17.58441E+0 00.00000E+0 -28.72850E+2 00.00000E+0 00.00000E+0 Halite -NaCl = 1.000Na+ + 1.000Cl- - log_k 1.590 - delta_h 3.700 #kJ/mol - # Enthalpy of formation: -411.12 #kJ/mol #98CHA - -analytic 2.23821E+0 0E+0 -1.93264E+2 0E+0 0E+0 +NaCl = +1.000Na+ +1.000Cl- + log_k +1.59 + delta_h +3.700 #kJ/mol +# Enthalpy of formation: -411.120 kJ/mol 98CHA + -analytic 22.38212E-1 00.00000E+0 -19.32645E+1 00.00000E+0 00.00000E+0 + -Vm 27.020 Halloysite -Al2Si2O5(OH)4 = 2.000Al+3 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O - log_k 10.320 - delta_h -192.418 #kJ/mol - # Enthalpy of formation: -4092.6 #kJ/mol #99DEL/NAV - -analytic -2.33901E+1 0E+0 1.00507E+4 0E+0 0E+0 +Al2Si2O5(OH)4 = +2.000Al+3 -6.000H+ +2.000H4(SiO4) +1.000H2O + log_k +10.32 + delta_h -192.418 #kJ/mol +# Enthalpy of formation: -4092.600 kJ/mol 99DEL/NAV + -analytic -23.39019E+0 00.00000E+0 10.05069E+3 00.00000E+0 00.00000E+0 Hausmannite -Mn3O4 = 3.000Mn+2 - 6.000H+ + 3.000H2O + 0.500O2 - log_k 18.330 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.833E+1 0E+0 0E+0 0E+0 0E+0 +Mn3O4 = +3.000Mn+2 -8.000H+ -2.000e- +4.000H2O + log_k +61.32 #96FAL/REA + -analytic 61.32000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +HBeidellite-Ca +Ca0.17Al2.34Si3.66O10(OH)2:4.45H2O = +0.170Ca+2 +2.340Al+3 -7.360H+ +3.660H4(SiO4) +1.810H2O + log_k +2.09 + delta_h -160.492 #kJ/mol +# Enthalpy of formation: -7056.996 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -26.02699E+0 00.00000E+0 83.83081E+2 00.00000E+0 00.00000E+0 + -Vm 214.550 + +HBeidellite-K +K0.34Al2.34Si3.66O10(OH)2:1.96H2O = +0.340K+ +2.340Al+3 -7.360H+ +3.660H4(SiO4) -0.680H2O + log_k +2.22 + delta_h -167.142 #kJ/mol +# Enthalpy of formation: -6332.047 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -27.06202E+0 00.00000E+0 87.30435E+2 00.00000E+0 00.00000E+0 + -Vm 168.650 + +HBeidellite-Mg +Mg0.17Al2.34Si3.66O10(OH)2:4.61H2O = +0.170Mg+2 +2.340Al+3 -7.360H+ +3.660H4(SiO4) +1.970H2O + log_k +2.21 + delta_h -159.892 #kJ/mol +# Enthalpy of formation: -7090.409 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -25.80188E+0 00.00000E+0 83.51741E+2 00.00000E+0 00.00000E+0 + -Vm 212.610 + +HBeidellite-Na +Na0.34Al2.34Si3.66O10(OH)2:3.84H2O = +0.340Na+ +2.340Al+3 -7.360H+ +3.660H4(SiO4) +1.200H2O + log_k +1.83 + delta_h -171.523 #kJ/mol +# Enthalpy of formation: -6861.015 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -28.21954E+0 00.00000E+0 89.59270E+2 00.00000E+0 00.00000E+0 + -Vm 201.940 Heazlewoodite -Ni3S2 = 3.000Ni+2 - 4.000H+ + 2.000HS- + 1.000H2O - 0.500O2 - log_k 25.760 - delta_h -260.199 #kJ/mol - # Enthalpy of formation: -217.2 #kJ/mol #05GAM/BUG - -analytic -1.98248E+1 0E+0 1.35911E+4 0E+0 0E+0 +Ni3S2 = +3.000Ni+2 -2.000H+ +2.000e- +2.000HS- + log_k -17.23 + delta_h +19.564 #kJ/mol +# Enthalpy of formation: -217.200 kJ/mol 05GAM/BUG + -analytic -13.80253E+0 00.00000E+0 -10.21899E+2 00.00000E+0 00.00000E+0 -Hematite -Fe2O3 = 2.000Fe+3 - 6.000H+ + 3.000H2O - log_k -1.020 #05GRI - delta_h -123.679 #kJ/mol - # Enthalpy of formation: -831.811 #kJ/mol - -analytic -2.26876E+1 0E+0 6.46019E+3 0E+0 0E+0 +Hematite(cr) +Fe2O3 = +2.000Fe+3 -6.000H+ +3.000H2O + log_k -0.83 #21RIB/BEG from 05GRI + delta_h -127.150 #kJ/mol +# Enthalpy of formation: -830.451 kJ/mol + -analytic -23.10572E+0 00.00000E+0 66.41507E+2 00.00000E+0 00.00000E+0 + +Hematite(s) +Fe2O3 = +2.000Fe+3 -6.000H+ +3.000H2O + log_k -0.10 + delta_h -131.312 #kJ/mol +# Enthalpy of formation: -826.290 kJ/mol 13LEM/BER + -analytic -23.10487E+0 00.00000E+0 68.58903E+2 00.00000E+0 00.00000E+0 + -Vm 30.270 Hemicarboaluminate -Ca6O6:Al4O6:CaCO3:Ca(OH)2:21H2O = 8.000Ca+2 + 4.000Al+3 - 26.000H+ + 1.000CO3-2 + 35.000H2O - log_k 173.200 #07MAT/LOT1 - delta_h -1188.595 #kJ/mol - # Enthalpy of formation: -15988.285 #kJ/mol - -analytic -3.50326E+1 0E+0 6.20845E+4 0E+0 0E+0 +Ca6O6:Al4O6:CaCO3:Ca(OH)2:21H2O = +8.000Ca+2 +4.000Al+3 -26.000H+ +1.000CO3-2 +35.000H2O + log_k +173.20 #07MAT/LOT1 + delta_h -1189.079 #kJ/mol +# Enthalpy of formation: -15987.789kJ/mol + -analytic -35.11770E+0 00.00000E+0 62.10992E+3 00.00000E+0 00.00000E+0 + -Vm 569.020 Herzenbergite -SnS = 1.000Sn+2 - 1.000H+ + 1.000HS- - log_k -16.210 - delta_h 83.683 #kJ/mol - # Enthalpy of formation: -109.6 #kJ/mol #12GAM/GAJ - -analytic -1.54939E+0 0E+0 -4.37106E+3 0E+0 0E+0 +SnS = +1.000Sn+2 -1.000H+ +1.000HS- + log_k -16.21 + delta_h +83.683 #kJ/mol +# Enthalpy of formation: -109.600 kJ/mol 12GAM/GAJ + -analytic -15.49368E-1 00.00000E+0 -43.71068E+2 00.00000E+0 00.00000E+0 Heulandite_Ca -Ca1.07Al2.14Si6.86O18:6.17H2O = 1.070Ca+2 + 2.140Al+3 - 8.560H+ + 6.860H4(SiO4) - 3.270H2O - log_k 2.460 #09BLA - delta_h -155.113 #kJ/mol - # Enthalpy of formation: -10667.2 #kJ/mol #09BLA - -analytic -2.47146E+1 0E+0 8.1021E+3 0E+0 0E+0 +Ca1.07Al2.14Si6.86O18:6.17H2O = +1.070Ca+2 +2.140Al+3 -8.560H+ +6.860H4(SiO4) -3.270H2O + log_k +2.46 #09BLA + delta_h -155.113 #kJ/mol +# Enthalpy of formation: -10667.200kJ/mol 09BLA + -analytic -24.71463E+0 00.00000E+0 81.02116E+2 00.00000E+0 00.00000E+0 + -Vm 322.060 Heulandite_Na -Na2.14Al2.14Si6.86O18:6.17H2O = 2.140Na+ + 2.140Al+3 - 8.560H+ + 6.860H4(SiO4) - 3.270H2O - log_k 2.800 #09BLA - delta_h -142.780 #kJ/mol - # Enthalpy of formation: -10612.85 #kJ/mol #09BLA - -analytic -2.22139E+1 0E+0 7.45791E+3 0E+0 0E+0 +Na2.14Al2.14Si6.86O18:6.17H2O = +2.140Na+ +2.140Al+3 -8.560H+ +6.860H4(SiO4) -3.270H2O + log_k +2.80 #09BLA + delta_h -142.780 #kJ/mol +# Enthalpy of formation: -10612.850kJ/mol 09BLA + -analytic -22.21398E+0 00.00000E+0 74.57919E+2 00.00000E+0 00.00000E+0 + -Vm 325.000 Hexahydrite -Mg(SO4):6H2O = 1.000Mg+2 + 1.000SO4-2 + 6.000H2O - log_k -1.640 #84HAR/MOL - delta_h -4.625 #kJ/mol - # Enthalpy of formation: -3086.695 #kJ/mol - -analytic -2.45026E+0 0E+0 2.4158E+2 0E+0 0E+0 +Mg(SO4):6H2O = +1.000Mg+2 +1.000SO4-2 +6.000H2O + log_k -1.64 #84HAR/MOL + delta_h -4.625 #kJ/mol +# Enthalpy of formation: -3086.692 kJ/mol + -analytic -24.50265E-1 00.00000E+0 24.15806E+1 00.00000E+0 00.00000E+0 + +Hf(cr) +Hf = +4.000e- +1.000Hf+4 + log_k +97.20 + delta_h -628.910 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 79ROB/HEM + -analytic -12.98030E+0 00.00000E+0 32.85026E+3 00.00000E+0 00.00000E+0 Hf(HPO4)2:H2O(s) -Hf(HPO4)2:H2O = - 2.000H+ + 2.000H2(PO4)- + 1.000Hf+4 + 1.000H2O - log_k -21.050 #25HEV/KIM recalculated - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: -3481.6 #kJ/mol #97KAR/CHE - -analytic -2.105E+1 0E+0 0E+0 0E+0 0E+0 - -#Hf(cr) -#Hf = 1.000Hf+4 + 2.000H2O - 4.000H+ - 1.000O2 - # log_k - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol - # -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 +Hf(HPO4)2:H2O = -2.000H+ +2.000H2(PO4)- +1.000Hf+4 +1.000H2O + log_k -21.05 #25HEV/KIM recalculated; Uncertainty is by analogy with Zr(HPO4)2:H2O(s) and is preliminary. + delta_h -38.340 #kJ/mol +# Enthalpy of formation: -3481.600 kJ/mol 97KAR/CHE + -analytic -27.76688E+0 00.00000E+0 20.02638E+2 00.00000E+0 00.00000E+0 HfO2(am) -HfO2 = - 4.000H+ + 1.000Hf+4 + 2.000H2O - log_k 0.900 #01RAI/XIA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: -1101.7 #kJ/mol #98KAR/CHE - -analytic 9E-1 0E+0 0E+0 0E+0 0E+0 +HfO2 = -4.000H+ +1.000Hf+4 +2.000H2O + log_k +0.90 #01RAI/XIA + delta_h -98.870 #kJ/mol +# Enthalpy of formation: -1101.700 kJ/mol 98KAR/CHE + -analytic -16.42128E+0 00.00000E+0 51.64340E+2 00.00000E+0 00.00000E+0 HfO2(cr) -HfO2 = - 4.000H+ + 1.000Hf+4 + 2.000H2O - log_k -5.600 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: -1117.63 #kJ/mol #75KOR/USH - -analytic -5.6E+0 0E+0 0E+0 0E+0 0E+0 +HfO2 = -4.000H+ +1.000Hf+4 +2.000H2O + log_k -5.62 + delta_h -82.940 #kJ/mol +# Enthalpy of formation: -1117.630 kJ/mol 75KOR/USH + -analytic -20.15046E+0 00.00000E+0 43.32258E+2 00.00000E+0 00.00000E+0 -Hg2SeO3(s) -Hg2SeO3 = 1.000SeO3-2 + 1.000Hg2+2 - log_k -15.200 #05OLI/NOL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.52E+1 0E+0 0E+0 0E+0 0E+0 +Hg(l) +Hg = +2.000e- +1.000Hg+2 + log_k +28.85 + delta_h -170.210 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic -96.95120E-2 00.00000E+0 88.90687E+2 00.00000E+0 00.00000E+0 -HgSeO3(s) -HgSeO3 = 1.000Hg+2 + 1.000SeO3-2 - log_k -16.200 #05OLI/NOL - delta_h 36.650 #kJ/mol - # Enthalpy of formation: -373.6 #kJ/mol #05OLI/NOL - -analytic -9.77921E+0 0E+0 -1.91436E+3 0E+0 0E+0 +Hg2Cl2(s) +Hg2Cl2 = +2.000Cl- +1.000Hg2+2 + log_k -17.85 + delta_h +98.030 #kJ/mol +# Enthalpy of formation: -265.370 kJ/mol 89COX/WAG + -analytic -67.58812E-2 00.00000E+0 -51.20464E+2 00.00000E+0 00.00000E+0 + +Hg3(PO4)2(s) +Hg3(PO4)2 = -4.000H+ +2.000H2(PO4)- +3.000Hg+2 + log_k -13.01 #05POW/BRO + -analytic -13.01000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +HgCl2(s) +HgCl2 = +2.000Cl- +1.000Hg+2 + log_k -14.57 #74AND/CUM + -analytic -14.57000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +HgCO3:2HgO(s) +HgCO3:2HgO = -4.000H+ +1.000CO3-2 +2.000H2O +3.000Hg+2 + log_k -11.48 #05POW/BRO + -analytic -11.48000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +HgHPO4(s) +HgHPO4 = -1.000H+ +1.000H2(PO4)- +1.000Hg+2 + log_k -7.16 #05POW/BRO + -analytic -71.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +HgO(s) +HgO = -2.000H+ +1.000H2O +1.000Hg+2 + log_k +2.37 #05POW/BRO + delta_h -25.300 #kJ/mol 05POW/BRO +# Enthalpy of formation: -90.320 kJ/mol + -analytic -20.62370E-1 00.00000E+0 13.21511E+2 00.00000E+0 00.00000E+0 Hillebrandite -Ca2SiO3(OH)2:0.17H2O = 2.000Ca+2 - 4.000H+ + 1.000H4(SiO4) + 1.170H2O - log_k 36.950 #10BLA/BOU1 - delta_h -219.135 #kJ/mol - # Enthalpy of formation: -2662.48 #kJ/mol #56NEW - -analytic -1.44075E+0 0E+0 1.14462E+4 0E+0 0E+0 +Ca2SiO3(OH)2:0.17H2O = +2.000Ca+2 -4.000H+ +1.000H4(SiO4) +1.170H2O + log_k +36.95 #10BLA/BOU1 + delta_h -219.135 #kJ/mol +# Enthalpy of formation: -2662.480 kJ/mol 56NEW + -analytic -14.40804E-1 00.00000E+0 11.44622E+3 00.00000E+0 00.00000E+0 + -Vm 72.580 -Ho(OH)3(am) -Ho(OH)3 = - 3.000H+ + 1.000Ho+3 + 3.000H2O - log_k 17.480 #98DIA/RAG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.748E+1 0E+0 0E+0 0E+0 0E+0 +HMontmorillonite-BCCa +Ca0.17Mg0.34Al1.66Si4O10(OH)2:4.45H2O = +0.170Ca+2 +0.340Mg+2 +1.660Al+3 -6.000H+ +4.000H4(SiO4) +0.450H2O + log_k +2.18 + delta_h -118.558 #kJ/mol +# Enthalpy of formation: -6999.676 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -18.59047E+0 00.00000E+0 61.92716E+2 00.00000E+0 00.00000E+0 + -Vm 216.020 -Ho(OH)3(s) -Ho(OH)3 = - 3.000H+ + 1.000Ho+3 + 3.000H2O - log_k 15.430 #98DIA/RAG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.543E+1 0E+0 0E+0 0E+0 0E+0 +HMontmorillonite-BCK +K0.34Mg0.34Al1.66Si4O10(OH)2:1.96H2O = +0.340Mg+2 +0.340K+ +1.660Al+3 -6.000H+ +4.000H4(SiO4) -2.040H2O + log_k +2.07 + delta_h -123.827 #kJ/mol +# Enthalpy of formation: -6276.107 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -19.62356E+0 00.00000E+0 64.67935E+2 00.00000E+0 00.00000E+0 + -Vm 170.130 -Ho(PO4):xH2O(s) -Ho(PO4) = - 2.000H+ + 1.000Ho+3 + 1.000H2(PO4)- - log_k -4.640 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.64E+0 0E+0 0E+0 0E+0 0E+0 +HMontmorillonite-BCMg +Mg0.17Mg0.34Al1.66Si4O10(OH)2:4.61H2O = +0.510Mg+2 +1.660Al+3 -6.000H+ +4.000H4(SiO4) +0.610H2O + log_k +2.33 + delta_h -118.107 #kJ/mol +# Enthalpy of formation: -7032.939 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -18.36146E+0 00.00000E+0 61.69158E+2 00.00000E+0 00.00000E+0 + -Vm 214.080 + +HMontmorillonite-BCNa +Na0.34Mg0.34Al1.66Si4O10(OH)2:3.84H2O = +0.340Mg+2 +0.340Na+ +1.660Al+3 -6.000H+ +4.000H4(SiO4) -0.160H2O + log_k +1.77 + delta_h -128.688 #kJ/mol +# Enthalpy of formation: -6804.595 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -20.77517E+0 00.00000E+0 67.21842E+2 00.00000E+0 00.00000E+0 + -Vm 203.420 + +HMontmorillonite-HCCa +Ca0.3Mg0.6Al1.4Si4O10(OH)2:4.45H2O = +0.300Ca+2 +0.600Mg+2 +1.400Al+3 -6.000H+ +4.000H4(SiO4) +0.450H2O + log_k +6.15 + delta_h -134.134 #kJ/mol +# Enthalpy of formation: -7036.126 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -17.34927E+0 00.00000E+0 70.06307E+2 00.00000E+0 00.00000E+0 + -Vm 220.760 + +HMontmorillonite-HCK +K0.6Mg0.6Al1.4Si4O10(OH)2:1.96H2O = +0.600Mg+2 +0.600K+ +1.400Al+3 -6.000H+ +4.000H4(SiO4) -2.040H2O + log_k +4.24 + delta_h -119.730 #kJ/mol +# Enthalpy of formation: -6327.197 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -16.73580E+0 00.00000E+0 62.53933E+2 00.00000E+0 00.00000E+0 + -Vm 174.180 + +HMontmorillonite-HCMg +Mg0.3Mg0.6Al1.4Si4O10(OH)2:4.61H2O = +0.900Mg+2 +1.400Al+3 -6.000H+ +4.000H4(SiO4) +0.610H2O + log_k +6.47 + delta_h -133.713 #kJ/mol +# Enthalpy of formation: -7059.479 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -16.95551E+0 00.00000E+0 69.84316E+2 00.00000E+0 00.00000E+0 + -Vm 215.180 + +HMontmorillonite-HCNa +Na0.6Mg0.6Al1.4Si4O10(OH)2:3.84H2O = +0.600Mg+2 +0.600Na+ +1.400Al+3 -6.000H+ +4.000H4(SiO4) -0.160H2O + log_k +4.54 + delta_h -132.492 #kJ/mol +# Enthalpy of formation: -6844.715 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -18.67160E+0 00.00000E+0 69.20539E+2 00.00000E+0 00.00000E+0 + -Vm 206.920 + +HNontronite-Ca +Ca0.17Fe1.67Al0.67Si3.66O10(OH)2:4.45H2O = +0.170Ca+2 +1.670Fe+3 +0.670Al+3 -7.360H+ +3.660H4(SiO4) +1.810H2O + log_k -2.89 + delta_h -111.618 #kJ/mol +# Enthalpy of formation: -6290.336 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -22.44463E+0 00.00000E+0 58.30214E+2 00.00000E+0 00.00000E+0 + -Vm 214.180 + +HNontronite-K +K0.34Fe1.67Al0.67Si3.66O10(OH)2:1.96H2O = +0.340K+ +1.670Fe+3 +0.670Al+3 -7.360H+ +3.660H4(SiO4) -0.680H2O + log_k +0.38 + delta_h -118.278 #kJ/mol +# Enthalpy of formation: -5565.377 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -20.34142E+0 00.00000E+0 61.78090E+2 00.00000E+0 00.00000E+0 + -Vm 168.280 + +HNontronite-Mg +Mg0.17Fe1.67Al0.67Si3.66O10(OH)2:4.61H2O = +0.170Mg+2 +1.670Fe+3 +0.670Al+3 -7.360H+ +3.660H4(SiO4) +1.970H2O + log_k -2.59 + delta_h -111.018 #kJ/mol +# Enthalpy of formation: -6323.749 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -22.03952E+0 00.00000E+0 57.98874E+2 00.00000E+0 00.00000E+0 + -Vm 212.670 + +HNontronite-Na +Na0.34Fe1.67Al0.67Si3.66O10(OH)2:3.84H2O = +0.340Na+ +1.670Fe+3 +0.670Al+3 -7.360H+ +3.660H4(SiO4) +1.200H2O + log_k -3.14 + delta_h -122.648 #kJ/mol +# Enthalpy of formation: -6094.355 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -24.62701E+0 00.00000E+0 64.06351E+2 00.00000E+0 00.00000E+0 + -Vm 201.570 Ho(cr) -Ho = 1.000Ho+3 + 1.500H2O - 3.000H+ - 0.750O2 - log_k 182.795 - delta_h -1126.687 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA - -analytic -1.45917E+1 0E+0 5.88508E+4 0E+0 0E+0 +Ho = +1.000Ho+3 +3.000e- + log_k +118.31 + delta_h -707.042 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 82WAG/EVA + -analytic -55.58441E-1 00.00000E+0 36.93138E+3 00.00000E+0 00.00000E+0 -Ho2(CO3)3(cr) -Ho2(CO3)3 = 2.000Ho+3 + 3.000CO3-2 - log_k -33.800 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.38E+1 0E+0 0E+0 0E+0 0E+0 +Ho(OH)3(am) +Ho(OH)3 = -3.000H+ +1.000Ho+3 +3.000H2O + log_k +17.48 #98DIA/RAG + -analytic 17.48000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +Ho(OH)3(s) +Ho(OH)3 = -3.000H+ +1.000Ho+3 +3.000H2O + log_k +15.43 #98DIA/RAG + -analytic 15.43000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +Ho(PO4):xH2O(s) +Ho(PO4) = -2.000H+ +1.000Ho+3 +1.000H2(PO4)- + log_k -4.64 #95SPA/BRU + -analytic -46.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +Ho2(CO3)3(s) +Ho2(CO3)3 = +2.000Ho+3 +3.000CO3-2 + log_k -33.80 #95SPA/BRU + -analytic -33.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Ho2O3(s) -Ho2O3 = - 6.000H+ + 2.000Ho+3 + 3.000H2O - log_k 47.410 - delta_h -390.718 #kJ/mol - # Enthalpy of formation: -1880.856 #kJ/mol - -analytic -2.10408E+1 0E+0 2.04086E+4 0E+0 0E+0 +Ho2O3 = -6.000H+ +2.000Ho+3 +3.000H2O + log_k +47.41 + delta_h -390.706 #kJ/mol +# Enthalpy of formation: -1880.868 kJ/mol + -analytic -21.03875E+0 00.00000E+0 20.40800E+3 00.00000E+0 00.00000E+0 HoCl3:6H2O(s) -HoCl3:6H2O = 1.000Ho+3 + 3.000Cl- + 6.000H2O - log_k 5.390 #95SPA/BRU - delta_h -43.855 #kJ/mol - # Enthalpy of formation: -2879.407 #kJ/mol - -analytic -2.29305E+0 0E+0 2.2907E+3 0E+0 0E+0 +HoCl3:6H2O = +1.000Ho+3 +3.000Cl- +6.000H2O + log_k +5.39 #95SPA/BRU + delta_h -43.846 #kJ/mol +# Enthalpy of formation: -2879.413 kJ/mol + -analytic -22.91489E-1 00.00000E+0 22.90236E+2 00.00000E+0 00.00000E+0 HoF3:0.5H2O(s) -HoF3:0.5H2O = 1.000Ho+3 + 3.000F- + 0.500H2O - log_k -16.400 #95SPA/BRU - delta_h -149.007 #kJ/mol - # Enthalpy of formation: -1707 #kJ/mol #82WAG/EVA - -analytic -4.25049E+1 0E+0 7.78317E+3 0E+0 0E+0 +HoF3:0.5H2O = +1.000Ho+3 +3.000F- +0.500H2O + log_k -16.40 #95SPA/BRU + delta_h -149.007 #kJ/mol +# Enthalpy of formation: -1707.000 kJ/mol 82WAG/EVA + -analytic -42.50491E+0 00.00000E+0 77.83178E+2 00.00000E+0 00.00000E+0 HoPO4:H2O(cr) -HoPO4:H2O = - 2.000H+ + 1.000Ho+3 + 1.000H2(PO4)- + 1.000H2O - log_k -5.560 #97LIU/BYR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.56E+0 0E+0 0E+0 0E+0 0E+0 +HoPO4:H2O = -2.000H+ +1.000Ho+3 +1.000H2(PO4)- +1.000H2O + log_k -5.56 #97LIU/BYR + -analytic -55.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +HSaponite-Ca +Ca0.17Mg3Al0.34Si3.66O10(OH)2:4.45H2O = +0.170Ca+2 +3.000Mg+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) +1.810H2O + log_k +28.36 + delta_h -239.662 #kJ/mol +# Enthalpy of formation: -7302.026 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -13.62698E+0 00.00000E+0 12.51842E+3 00.00000E+0 00.00000E+0 + -Vm 223.010 + +HSaponite-FeCa +Ca0.17Mg2FeAl0.34Si3.66O10(OH)2:4.45H2O = +0.170Ca+2 +2.000Mg+2 +1.000Fe+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) +1.810H2O + log_k +27.97 + delta_h -235.847 #kJ/mol +# Enthalpy of formation: -6929.136 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -13.34862E+0 00.00000E+0 12.31915E+3 00.00000E+0 00.00000E+0 + -Vm 225.590 + +HSaponite-FeK +K0.34Mg2FeAl0.34Si3.66O10(OH)2:1.96H2O = +2.000Mg+2 +0.340K+ +1.000Fe+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) -0.680H2O + log_k +28.11 + delta_h -242.507 #kJ/mol +# Enthalpy of formation: -6204.177 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -14.37540E+0 00.00000E+0 12.66702E+3 00.00000E+0 00.00000E+0 + -Vm 179.690 + +HSaponite-FeMg +Mg0.17Mg2FeAl0.34Si3.66O10(OH)2:4.61H2O = +2.170Mg+2 +1.000Fe+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) +1.970H2O + log_k +28.07 + delta_h -235.257 #kJ/mol +# Enthalpy of formation: -6962.539 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -13.14526E+0 00.00000E+0 12.28833E+3 00.00000E+0 00.00000E+0 + -Vm 223.850 + +HSaponite-FeNa +Na0.34Mg2FeAl0.34Si3.66O10(OH)2:3.84H2O = +2.000Mg+2 +0.340Na+ +1.000Fe+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) +1.200H2O + log_k +27.72 + delta_h -246.878 #kJ/mol +# Enthalpy of formation: -6733.155 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -15.53117E+0 00.00000E+0 12.89534E+3 00.00000E+0 00.00000E+0 + -Vm 212.990 + +HSaponite-K +K0.34Mg3Al0.34Si3.66O10(OH)2:1.96H2O = +3.000Mg+2 +0.340K+ +0.340Al+3 -7.360H+ +3.660H4(SiO4) -0.680H2O + log_k +28.49 + delta_h -246.322 #kJ/mol +# Enthalpy of formation: -6577.067 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -14.66376E+0 00.00000E+0 12.86629E+3 00.00000E+0 00.00000E+0 + -Vm 177.110 + +HSaponite-Mg +Mg0.17Mg3Al0.34Si3.66O10(OH)2:4.61H2O = +3.170Mg+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) +1.970H2O + log_k +28.48 + delta_h -239.062 #kJ/mol +# Enthalpy of formation: -7335.439 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -13.40186E+0 00.00000E+0 12.48708E+3 00.00000E+0 00.00000E+0 + -Vm 221.080 + +HSaponite-Na +Na0.34Mg3Al0.34Si3.66O10(OH)2:3.84H2O = +3.000Mg+2 +0.340Na+ +0.340Al+3 -7.360H+ +3.660H4(SiO4) +1.200H2O + log_k +28.03 + delta_h -250.288 #kJ/mol +# Enthalpy of formation: -7106.450 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -15.81858E+0 00.00000E+0 13.07345E+3 00.00000E+0 00.00000E+0 + -Vm 210.400 + +HVermiculite-Ca +Ca0.43Mg3.00Si3.14Al0.86O10(OH)2:4.45H2O = +0.430Ca+2 +3.000Mg+2 +0.860Al+3 -9.440H+ +3.140H4(SiO4) +3.890H2O + log_k +97.82 + delta_h -683.046 #kJ/mol +# Enthalpy of formation: -7114.496 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -21.84452E+0 00.00000E+0 35.67798E+3 00.00000E+0 00.00000E+0 + -Vm 219.360 + +HVermiculite-K +K0.86Mg3.00Si3.14Al0.86O10(OH)2:1.96H2O = +3.000Mg+2 +0.860K+ +0.860Al+3 -9.440H+ +3.140H4(SiO4) +1.400H2O + log_k +87.68 + delta_h -609.749 #kJ/mol +# Enthalpy of formation: -6459.427 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -19.14344E+0 00.00000E+0 31.84941E+3 00.00000E+0 00.00000E+0 + -Vm 175.490 + +HVermiculite-Mg +Mg0.43Mg3.00Si3.14Al0.86O10(OH)2:4.61H2O = +3.430Mg+2 +0.860Al+3 -9.440H+ +3.140H4(SiO4) +4.050H2O + log_k +68.18 + delta_h -523.376 #kJ/mol +# Enthalpy of formation: -7287.219 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -23.51154E+0 00.00000E+0 27.33783E+3 00.00000E+0 00.00000E+0 + -Vm 222.240 + +HVermiculite-Na +Na0.86Mg3.00Si3.14Al0.86O10(OH)2:3.84H2O = +3.000Mg+2 +0.860Na+ +0.860Al+3 -9.440H+ +3.140H4(SiO4) +3.280H2O + log_k +96.52 + delta_h -673.353 #kJ/mol +# Enthalpy of formation: -6923.035 kJ/mol 13BLA/VI; 11VIE/BLA + -analytic -21.44638E+0 00.00000E+0 35.17168E+3 00.00000E+0 00.00000E+0 + -Vm 210.120 Hydrocerussite -Pb3(CO3)2(OH)2 = 3.000Pb+2 - 2.000H+ + 2.000CO3-2 + 2.000H2O - log_k -17.910 - delta_h -5.160 #kJ/mol - # Enthalpy of formation: -1914.2 #kJ/mol #83SAN/BAR - -analytic -1.8814E+1 0E+0 2.69525E+2 0E+0 0E+0 +Pb3(CO3)2(OH)2 = +3.000Pb+2 -2.000H+ +2.000CO3-2 +2.000H2O + log_k -17.91 + delta_h -5.160 #kJ/mol +# Enthalpy of formation: -1914.200 kJ/mol 83SAN/BAR + -analytic -18.81399E+0 00.00000E+0 26.95256E+1 00.00000E+0 00.00000E+0 Hydrophilite -CaCl2 = 1.000Ca+2 + 2.000Cl- - log_k 11.770 - delta_h -81.360 #kJ/mol - # Enthalpy of formation: -795.8 #kJ/mol #98CHA - -analytic -2.48364E+0 0E+0 4.24972E+3 0E+0 0E+0 +CaCl2 = +1.000Ca+2 +2.000Cl- + log_k +11.77 + delta_h -81.360 #kJ/mol +# Enthalpy of formation: -795.800 kJ/mol 98CHA + -analytic -24.83660E-1 00.00000E+0 42.49729E+2 00.00000E+0 00.00000E+0 Hydrotalcite -Mg4Al2(OH)14:3H2O = 4.000Mg+2 + 2.000Al+3 - 14.000H+ + 17.000H2O - log_k 73.740 #92ATK/GLA - delta_h -583.985 #kJ/mol - # Enthalpy of formation: -7219.925 #kJ/mol - -analytic -2.85696E+1 0E+0 3.05036E+4 0E+0 0E+0 +Mg4Al2(OH)14:3H2O = +4.000Mg+2 +2.000Al+3 -14.000H+ +17.000H2O + log_k +73.74 #92ATK/GLA + delta_h -584.220 #kJ/mol +# Enthalpy of formation: -7219.684 kJ/mol + -analytic -28.61095E+0 00.00000E+0 30.51594E+3 00.00000E+0 00.00000E+0 + -Vm 227.360 Hydrotalcite-CO3 -Mg4Al2(OH)12CO3:2H2O = 4.000Mg+2 + 2.000Al+3 - 12.000H+ + 1.000CO3-2 + 14.000H2O - log_k 50.860 #03JOH/GLA - delta_h -542.565 #kJ/mol - # Enthalpy of formation: -7079.085 #kJ/mol - -analytic -4.41932E+1 0E+0 2.83401E+4 0E+0 0E+0 +Mg4Al2(OH)12CO3:2H2O = +4.000Mg+2 +2.000Al+3 -12.000H+ +1.000CO3-2 +14.000H2O + log_k +50.86 #03JOH/GLA + delta_h -542.756 #kJ/mol +# Enthalpy of formation: -7078.889 kJ/mol + -analytic -44.22677E+0 00.00000E+0 28.35012E+3 00.00000E+0 00.00000E+0 + -Vm 231.460 Hydroxyapatite -Ca5(OH)(PO4)3 = 5.000Ca+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O - log_k 14.350 #84NAN - delta_h -178.487 #kJ/mol - # Enthalpy of formation: -6730.143 #kJ/mol - -analytic -1.69195E+1 0E+0 9.32301E+3 0E+0 0E+0 +Ca5(OH)(PO4)3 = +5.000Ca+2 -7.000H+ +3.000H2(PO4)- +1.000H2O + log_k +14.35 #84NAN + delta_h -178.487 #kJ/mol +# Enthalpy of formation: -6730.141 kJ/mol + -analytic -16.91958E+0 00.00000E+0 93.23025E+2 00.00000E+0 00.00000E+0 + -Vm 159.600 -Illite-Al -K0.85Al2.85Si3.15O10(OH)2 = 0.850K+ + 2.850Al+3 - 9.400H+ + 3.150H4(SiO4) - 0.600H2O - log_k 13.020 - delta_h -266.372 #kJ/mol - # Enthalpy of formation: -5913.65 #kJ/mol #15BLA/VIE - -analytic -3.36463E+1 0E+0 1.39136E+4 0E+0 0E+0 +I2(cr) +I2 = -2.000e- +2.000I- + log_k +18.12 + delta_h -113.560 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic -17.74858E-1 00.00000E+0 59.31652E+2 00.00000E+0 00.00000E+0 -Illite-FeII -K0.85Fe0.25Al2.35Si3.4O10(OH)2 = 0.850K+ + 0.250Fe+2 + 2.350Al+3 - 8.400H+ + 3.400H4(SiO4) - 1.600H2O - log_k 9.450 - delta_h -216.501 #kJ/mol - # Enthalpy of formation: -5796.29 #kJ/mol #15BLA/VIE - -analytic -2.84793E+1 0E+0 1.13086E+4 0E+0 0E+0 - -Illite-Mg -K0.85Mg0.25Al2.35Si3.4O10(OH)2 = 0.250Mg+2 + 0.850K+ + 2.350Al+3 - 8.400H+ + 3.400H4(SiO4) - 1.600H2O - log_k 11.010 - delta_h -225.651 #kJ/mol - # Enthalpy of formation: -5881.39 #kJ/mol #15BLA/VIE - -analytic -2.85223E+1 0E+0 1.17866E+4 0E+0 0E+0 - -Illite-Smec_ISCz-1(2.996H2O) -(Na0.134K0.53)(Si3.565Al0.435)(Al1.717Fe0.05Fe0.017Mg0.218)O10(OH)2:2.996H2O = 0.218Mg+2 + 0.530K+ + 0.134Na+ + 0.050Fe+3 + 0.017Fe+2 + 2.152Al+3 - 7.740H+ + 3.565H4(SiO4) + 0.736H2O - log_k 13.650 - delta_h -225.171 #kJ/mol - # Enthalpy of formation: -6624.62 #kJ/mol #09GAI - -analytic -2.57982E+1 0E+0 1.17615E+4 0E+0 0E+0 - -Illite/smectiteISCz-1 -(Ca0.092K0.439)(Si3.559Al0.441)(Al1.728Fe0.011Fe0.034Mg0.255)O10(OH)2 = 0.092Ca+2 + 0.255Mg+2 + 0.439K+ + 0.034Fe+3 + 0.011Fe+2 + 2.169Al+3 - 7.764H+ + 3.559H4(SiO4) - 2.236H2O - log_k 10.900 - delta_h -224.050 #kJ/mol - # Enthalpy of formation: -5787.4 #kJ/mol #14BLA/GAI - -analytic -2.83518E+1 0E+0 1.17029E+4 0E+0 0E+0 +Illite/smectite ISCz-1 +(Ca0.092K0.439)(Si3.559Al0.441)(Al1.728Fe0.011Fe0.034Mg0.255)O10(OH)2 = +0.092Ca+2 +0.255Mg+2 +0.439K+ +0.034Fe+3 +0.011Fe+2 +2.169Al+3 -7.764H+ +3.559H4(SiO4) -2.236H2O + log_k +10.89 + delta_h -224.089 #kJ/mol +# Enthalpy of formation: -5787.400 kJ/mol 14BLA/GAI + -analytic -28.36871E+0 00.00000E+0 11.70498E+3 00.00000E+0 00.00000E+0 + -Vm 137.130 Illite_Imt-2 -(Na0.044K0.762)(Si3.387Al0.613)(Al1.427Fe0.292Fe0.084Mg0.241)O10(OH)2 = 0.241Mg+2 + 0.762K+ + 0.044Na+ + 0.292Fe+3 + 0.084Fe+2 + 2.040Al+3 - 8.452H+ + 3.387H4(SiO4) - 1.548H2O - log_k 11.540 - delta_h -230.806 #kJ/mol - # Enthalpy of formation: -5711.25 #kJ/mol #12GAI/BLA - -analytic -2.88954E+1 0E+0 1.20558E+4 0E+0 0E+0 +(Na0.044K0.762)(Si3.387Al0.613)(Al1.427Fe0.292Fe0.084Mg0.241)O10(OH)2 = +0.241Mg+2 +0.762K+ +0.044Na+ +0.292Fe+3 +0.084Fe+2 +2.040Al+3 -8.452H+ +3.387H4(SiO4) -1.548H2O + log_k +11.52 + delta_h -231.139 #kJ/mol +# Enthalpy of formation: -5711.250 kJ/mol 12GAI/BLA + -analytic -28.97381E+0 00.00000E+0 12.07323E+3 00.00000E+0 00.00000E+0 + -Vm 139.180 + +Illite-Al +K0.85Al2.85Si3.15O10(OH)2 = +0.850K+ +2.850Al+3 -9.400H+ +3.150H4(SiO4) -0.600H2O + log_k +13.02 + delta_h -266.372 #kJ/mol +# Enthalpy of formation: -5913.650 kJ/mol 15BLA/VIE + -analytic -33.64637E+0 00.00000E+0 13.91358E+3 00.00000E+0 00.00000E+0 + -Vm 138.980 + +Illite-FeII +K0.85Fe0.25Al2.35Si3.4O10(OH)2 = +0.850K+ +0.250Fe+2 +2.350Al+3 -8.400H+ +3.400H4(SiO4) -1.600H2O + log_k +9.46 + delta_h -216.574 #kJ/mol +# Enthalpy of formation: -5796.290 kJ/mol 15BLA/VIE + -analytic -28.48214E+0 00.00000E+0 11.31245E+3 00.00000E+0 00.00000E+0 + -Vm 140.670 + +Illite-FeIII +K0.85Fe0.25Al2.6Si3.15O10(OH)2 = +0.850K+ +0.250Fe+3 +2.600Al+3 -9.400H+ +3.150H4(SiO4) -0.600H2O + log_k +12.36 + delta_h -262.546 #kJ/mol +# Enthalpy of formation: -5795.390 kJ/mol 15BLA/VIE + -analytic -33.63608E+0 00.00000E+0 13.71373E+3 00.00000E+0 00.00000E+0 + -Vm 138.920 + +Illite-Mg +K0.85Mg0.25Al2.35Si3.4O10(OH)2 = +0.250Mg+2 +0.850K+ +2.350Al+3 -8.400H+ +3.400H4(SiO4) -1.600H2O + log_k +11.01 + delta_h -225.651 #kJ/mol +# Enthalpy of formation: -5881.390 kJ/mol 15BLA/VIE + -analytic -28.52236E+0 00.00000E+0 11.78657E+3 00.00000E+0 00.00000E+0 + -Vm 140.060 + +Illite-Smec_ISCz-1(2.996H2O) +(Na0.134K0.53)(Si3.565Al0.435)(Al1.717Fe0.05Fe0.017Mg0.218)O10(OH)2:2.996H2O = +0.218Mg+2 +0.530K+ +0.134Na+ +0.050Fe+3 +0.017Fe+2 +2.152Al+3 -7.740H+ +3.565H4(SiO4) +0.736H2O + log_k +13.61 + delta_h -225.228 #kJ/mol +# Enthalpy of formation: -6624.620 kJ/mol 09GAI + -analytic -25.84825E+0 00.00000E+0 11.76448E+3 00.00000E+0 00.00000E+0 + -Vm 192.420 Jaffeite -Ca6(Si2O7)(OH)6 = 6.000Ca+2 - 12.000H+ + 2.000H4(SiO4) + 5.000H2O - log_k 114.060 - delta_h -636.768 #kJ/mol - # Enthalpy of formation: -6972.77 #kJ/mol #10BLA/BOU1 - -analytic 2.5032E+0 0E+0 3.32607E+4 0E+0 0E+0 +Ca6(Si2O7)(OH)6 = +6.000Ca+2 -12.000H+ +2.000H4(SiO4) +5.000H2O + log_k +114.06 + delta_h -636.768 #kJ/mol +# Enthalpy of formation: -6972.770 kJ/mol 10BLA/BOU1 + -analytic 25.03035E-1 00.00000E+0 33.26071E+3 00.00000E+0 00.00000E+0 + -Vm 174.380 Jennite -Ca9Si6O16(OH)10:6(H2O) = 9.000Ca+2 - 18.000H+ + 6.000H4(SiO4) + 8.000H2O - log_k 147.330 #10BLA/BOU1 - delta_h -751.764 #kJ/mol - # Enthalpy of formation: -15189.04 #kJ/mol #10BLA/BOU1 - -analytic 1.56268E+1 0E+0 3.92673E+4 0E+0 0E+0 - -K(NO3)(s) -K(NO3) = 1.000K+ + 1.000NO3- - log_k -0.100 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1E-1 0E+0 0E+0 0E+0 0E+0 - -K(OH)(s) -K(OH) = 1.000K+ - 1.000H+ + 1.000H2O - log_k 24.600 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.46E+1 0E+0 0E+0 0E+0 0E+0 - -K(TcO4)(s) -K(TcO4) = 1.000K+ + 1.000TcO4- - log_k -2.280 - delta_h 53.560 #kJ/mol - # Enthalpy of formation: -1035.1 #kJ/mol #99RAR/RAN - -analytic 7.1033E+0 0E+0 -2.79763E+3 0E+0 0E+0 +Ca9Si6O16(OH)10:6H2O = +9.000Ca+2 -18.000H+ +6.000H4(SiO4) +8.000H2O + log_k +147.33 #10BLA/BOU1 + delta_h -751.764 #kJ/mol +# Enthalpy of formation: -15189.040kJ/mol 10BLA/BOU1 + -analytic 15.62660E+0 00.00000E+0 39.26737E+3 00.00000E+0 00.00000E+0 + -Vm 456.400 K(cr) -K = 1.000K+ + 0.500H2O - 1.000H+ - 0.250O2 - log_k 70.985 - delta_h -392.022 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #89COX/WAG - -analytic 2.30588E+0 0E+0 2.04767E+4 0E+0 0E+0 +K = +1.000K+ +1.000e- + log_k +49.49 + delta_h -252.140 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic 53.16968E-1 00.00000E+0 13.17019E+3 00.00000E+0 00.00000E+0 -K-carbonate -K2CO3:1.5H2O = 2.000K+ + 1.000CO3-2 + 1.500H2O - log_k 3.030 #84HAR/MOL - delta_h -1.188 #kJ/mol - # Enthalpy of formation: -1607.067 #kJ/mol - -analytic 2.82187E+0 0E+0 6.20535E+1 0E+0 0E+0 +K(NO3)(s) +K(NO3) = +1.000K+ +1.000NO3- + log_k -0.10 #96FAL/REA + -analytic -10.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 -K-trona -K2NaH(CO3)2:2H2O = 2.000K+ + 1.000Na+ + 1.000H+ + 2.000CO3-2 + 2.000H2O - log_k -9.100 #84HAR/MOL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -9.1E+0 0E+0 0E+0 0E+0 0E+0 +K(OH)(s) +K(OH) = +1.000K+ -1.000H+ +1.000H2O + log_k +24.60 #96FAL/REA + -analytic 24.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 K2CO3(cr) -K2CO3 = 2.000K+ + 1.000CO3-2 - log_k 5.410 - delta_h -31.798 #kJ/mol - # Enthalpy of formation: -1147.712 #kJ/mol - -analytic -1.60762E-1 0E+0 1.66092E+3 0E+0 0E+0 +K2CO3 = +2.000K+ +1.000CO3-2 + log_k +5.41 + delta_h -31.798 #kJ/mol 74NAU/RYZ +# Enthalpy of formation: -1147.712 kJ/mol + -analytic -16.07705E-2 00.00000E+0 16.60925E+2 00.00000E+0 00.00000E+0 K2O(s) -K2O = 2.000K+ - 2.000H+ + 1.000H2O - log_k 84.110 - delta_h -426.940 #kJ/mol - # Enthalpy of formation: -363.17 #kJ/mol #98CHA - -analytic 9.31343E+0 0E+0 2.23006E+4 0E+0 0E+0 +K2O = +2.000K+ -2.000H+ +1.000H2O + log_k +84.11 + delta_h -426.940 #kJ/mol +# Enthalpy of formation: -363.170 kJ/mol 98CHA + -analytic 93.13323E-1 00.00000E+0 22.30063E+3 00.00000E+0 00.00000E+0 -K4NpO2(CO3)3(s) -K4NpO2(CO3)3 = 4.000K+ + 1.000NpO2+2 + 3.000CO3-2 - log_k -26.400 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.64E+1 0E+0 0E+0 0E+0 0E+0 +K3NpO2(CO3)2(cr) +K3NpO2(CO3)2 = +3.000K+ +1.000NpO2+ +2.000CO3-2 + log_k -15.46 #03GUI/FAN + -analytic -15.46000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 -KAl(SO4)2(s) -KAl(SO4)2 = 1.000K+ + 1.000Al+3 + 2.000SO4-2 - log_k 3.740 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.74E+0 0E+0 0E+0 0E+0 0E+0 - -KAl(SO4)2:12H2O(s) -KAl(SO4)2:12H2O = 1.000K+ + 1.000Al+3 + 2.000SO4-2 + 12.000H2O - log_k -6.680 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.68E+0 0E+0 0E+0 0E+0 0E+0 - -KBr(s) -KBr = 1.000K+ + 1.000Br- - log_k 1.130 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.13E+0 0E+0 0E+0 0E+0 0E+0 - -KFe(CrO4)2:2H2O(s) -KFe(CrO4)2:2H2O = 1.000K+ + 1.000Fe+3 + 2.000CrO4-2 + 2.000H2O - log_k -19.390 #98BAR/PAL - delta_h 27.540 #kJ/mol #98BAR/PAL - # Enthalpy of formation: -2658.34 #kJ/mol - -analytic -1.45652E+1 0E+0 -1.43851E+3 0E+0 0E+0 - -KFe3(CrO4)2(OH)6(cr) -KFe3(CrO4)2(OH)6 = 1.000K+ + 3.000Fe+3 - 6.000H+ + 2.000CrO4-2 + 6.000H2O - log_k -18.400 #96BAR/PAL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.84E+1 0E+0 0E+0 0E+0 0E+0 - -KH2PO4(cr) -KH2PO4 = 1.000K+ + 1.000H2(PO4)- - log_k -0.370 - delta_h 19.686 #kJ/mol #74NAU/RYZ - # Enthalpy of formation: -1574.426 #kJ/mol - -analytic 3.07883E+0 0E+0 -1.02827E+3 0E+0 0E+0 - -KI(s) -KI = 1.000K+ + 1.000I- - log_k 1.740 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.74E+0 0E+0 0E+0 0E+0 0E+0 +K4NpO2(CO3)3(cr) +K4NpO2(CO3)3 = +4.000K+ +1.000NpO2+2 +3.000CO3-2 + log_k -26.93 #01LEM/FUG + -analytic -26.93000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Kainite -KMgCl(SO4):3H2O = 1.000Mg+2 + 1.000K+ + 1.000SO4-2 + 1.000Cl- + 3.000H2O - log_k -0.190 #84HAR/MOL - delta_h -12.950 #kJ/mol - # Enthalpy of formation: -2640.1 #kJ/mol #82WAG/EVA - -analytic -2.45874E+0 0E+0 6.76425E+2 0E+0 0E+0 +KMgCl(SO4):3H2O = +1.000Mg+2 +1.000K+ +1.000SO4-2 +1.000Cl- +3.000H2O + log_k -0.19 #84HAR/MOL + delta_h -12.950 #kJ/mol +# Enthalpy of formation: -2640.100 kJ/mol 82WAG/EVA + -analytic -24.58743E-1 00.00000E+0 67.64256E+1 00.00000E+0 00.00000E+0 + +KAl(OH)4 +KAl(OH)4 = +1.000K+ +1.000Al+3 -4.000H+ +4.000H2O + log_k +24.22 + delta_h -211.675 #kJ/mol +# Enthalpy of formation: -1722.185 kJ/mol 97POK/HEL2 + -analytic -12.86387E+0 00.00000E+0 11.05656E+3 00.00000E+0 00.00000E+0 + +KAl(SO4)2(s) +KAl(SO4)2 = +1.000K+ +1.000Al+3 +2.000SO4-2 + log_k +3.74 #96FAL/REA + -analytic 37.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +KAl(SO4)2:12H2O(s) +KAl(SO4)2:12H2O = +1.000K+ +1.000Al+3 +2.000SO4-2 +12.000H2O + log_k -6.68 #96FAL/REA + -analytic -66.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Kalicinite -KHCO3 = 1.000K+ + 1.000H+ + 1.000CO3-2 - log_k -10.060 #84HAR/MOL - delta_h 34.950 #kJ/mol - # Enthalpy of formation: -962.32 #kJ/mol #74NAU/RYZ - -analytic -3.93703E+0 0E+0 -1.82556E+3 0E+0 0E+0 +KHCO3 = +1.000K+ +1.000H+ +1.000CO3-2 + log_k -10.06 #84HAR/MOL + delta_h +34.950 #kJ/mol +# Enthalpy of formation: -962.320 kJ/mol 74NAU/RYZ + -analytic -39.37023E-1 00.00000E+0 -18.25566E+2 00.00000E+0 00.00000E+0 Kaolinite -Al2(Si2O5)(OH)4 = 2.000Al+3 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O - log_k 6.510 - delta_h -169.718 #kJ/mol - # Enthalpy of formation: -4115.3 #kJ/mol #01FIA/NAV - -analytic -2.32233E+1 0E+0 8.86498E+3 0E+0 0E+0 +Al2(Si2O5)(OH)4 = +2.000Al+3 -6.000H+ +2.000H4(SiO4) +1.000H2O + log_k +6.50 + delta_h -169.718 #kJ/mol +# Enthalpy of formation: -4115.300 kJ/mol 01FIA/NAV + -analytic -23.23332E+0 00.00000E+0 88.64989E+2 00.00000E+0 00.00000E+0 + -Vm 99.340 Katoite -Ca3Al2(SiO4)(OH)8 = 3.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000H4(SiO4) + 8.000H2O - log_k 71.160 #10BLA/BOU2 - delta_h -545.657 #kJ/mol - # Enthalpy of formation: -5907.977 #kJ/mol - -analytic -2.44349E+1 0E+0 2.85016E+4 0E+0 0E+0 +Ca3Al2(SiO4)(OH)8 = +3.000Ca+2 +2.000Al+3 -12.000H+ +1.000H4(SiO4) +8.000H2O + log_k +71.16 #10BLA/BOU2 + delta_h -545.767 #kJ/mol +# Enthalpy of formation: -5907.865 kJ/mol + -analytic -24.45427E+0 00.00000E+0 28.50740E+3 00.00000E+0 00.00000E+0 + -Vm 141.510 + +K-Boltwoodite +K(UO2)(SiO3OH):H2O = +1.000K+ +1.000UO2+2 -3.000H+ +1.000H4(SiO4) +1.000H2O + log_k +4.48 #20GRE/GAO + delta_h -27.146 #kJ/mol +# Enthalpy of formation: -2991.019 kJ/mol + -analytic -27.57751E-2 00.00000E+0 14.17934E+2 00.00000E+0 00.00000E+0 + +KBr(s) +KBr = +1.000K+ +1.000Br- + log_k +1.13 #96FAL/REA + -analytic 11.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +K-carbonate +K2CO3:1.5H2O = +2.000K+ +1.000CO3-2 +1.500H2O + log_k +3.03 #84HAR/MOL + delta_h -1.188 #kJ/mol +# Enthalpy of formation: -1607.068 kJ/mol + -analytic 28.21871E-1 00.00000E+0 62.05356E+0 00.00000E+0 00.00000E+0 + +KFe(CrO4)2:2H2O(s) +KFe(CrO4)2:2H2O = +1.000K+ +1.000Fe+3 +2.000CrO4-2 +2.000H2O + log_k -19.39 #98BAR/PAL + delta_h +27.540 #kJ/mol 98BAR/PAL +# Enthalpy of formation: -2659.396 kJ/mol + -analytic -14.56520E+0 00.00000E+0 -14.38514E+2 00.00000E+0 00.00000E+0 + +KFe3(CrO4)2(OH)6(cr) +KFe3(CrO4)2(OH)6 = +1.000K+ +3.000Fe+3 -6.000H+ +2.000CrO4-2 +6.000H2O + log_k -18.40 #96BAR/PAL + -analytic -18.40000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +KH2PO4 +KH2PO4 = +1.000K+ +1.000H2(PO4)- + log_k -0.44 #97MAR/SMI + -analytic -44.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +KH2PO4(cr) +KH2PO4 = +1.000K+ +1.000H2(PO4)- + log_k -0.37 + delta_h +19.686 #kJ/mol 74NAU/RYZ +# Enthalpy of formation: -1574.426 kJ/mol + -analytic 30.78839E-1 00.00000E+0 -10.28271E+2 00.00000E+0 00.00000E+0 + +KI(s) +KI = +1.000K+ +1.000I- + log_k +1.74 #96FAL/REA + -analytic 17.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +KNpO2CO3(cr) +KNpO2CO3 = +1.000K+ +1.000NpO2+ +1.000CO3-2 + log_k -13.15 #03GUI/FAN + -analytic -13.15000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +KTcO4(cr) +KTcO4 = +1.000K+ +1.000TcO4- + log_k -2.29 #99RAR/RAN + delta_h +53.260 #kJ/mol 99RAR/RAN +# Enthalpy of formation: -1034.800 kJ/mol + -analytic 70.40751E-1 00.00000E+0 -27.81964E+2 00.00000E+0 00.00000E+0 + +K-trona +K2NaH(CO3)2:2H2O = +2.000K+ +1.000Na+ +1.000H+ +2.000CO3-2 +2.000H2O + log_k -9.10 #84HAR/MOL + -analytic -91.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Lanarkite -PbSO4:PbO = 2.000Pb+2 - 2.000H+ + 1.000SO4-2 + 1.000H2O - log_k 2.630 #82ABD/THO - delta_h -39.234 #kJ/mol - # Enthalpy of formation: -1154.096 #kJ/mol - -analytic -4.24349E+0 0E+0 2.04933E+3 0E+0 0E+0 +PbSO4:PbO = +2.000Pb+2 -2.000H+ +1.000SO4-2 +1.000H2O + log_k +2.63 #82ABD/THO + delta_h -39.234 #kJ/mol +# Enthalpy of formation: -1154.096 kJ/mol + -analytic -42.43502E-1 00.00000E+0 20.49335E+2 00.00000E+0 00.00000E+0 + +Langite +Cu4SO4(OH)6:H2O = +4.000Cu+2 -6.000H+ +1.000SO4-2 +7.000H2O + log_k +17.49 + delta_h -165.074 #kJ/mol +# Enthalpy of formation: -2485.474 kJ/mol + -analytic -11.42972E+0 00.00000E+0 86.22416E+2 00.00000E+0 00.00000E+0 Lansfordite -Mg(CO3):5H2O = 1.000Mg+2 + 1.000CO3-2 + 5.000H2O - log_k -5.040 - delta_h 2.890 #kJ/mol - # Enthalpy of formation: -2574.27 #kJ/mol #99KON/KON - -analytic -4.53369E+0 0E+0 -1.50955E+2 0E+0 0E+0 +Mg(CO3):5H2O = +1.000Mg+2 +1.000CO3-2 +5.000H2O + log_k -5.04 + delta_h +2.890 #kJ/mol +# Enthalpy of formation: -2574.270 kJ/mol 99KON/KON + -analytic -45.33694E-1 00.00000E+0 -15.09552E+1 00.00000E+0 00.00000E+0 Laumontite -CaAl2Si4O12:4H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 4.000H4(SiO4) - log_k 11.700 - delta_h -213.576 #kJ/mol - # Enthalpy of formation: -7251 #kJ/mol #96KIS/NAV - -analytic -2.57169E+1 0E+0 1.11558E+4 0E+0 0E+0 +CaAl2Si4O12:4H2O = +1.000Ca+2 +2.000Al+3 -8.000H+ +4.000H4(SiO4) + log_k +11.67 + delta_h -213.576 #kJ/mol +# Enthalpy of formation: -7251.000 kJ/mol 96KIS/NAV + -analytic -25.74691E+0 00.00000E+0 11.15585E+3 00.00000E+0 00.00000E+0 + -Vm 207.530 Laurionite -PbClOH = 1.000Pb+2 - 1.000H+ + 1.000Cl- + 1.000H2O - log_k 0.620 #99LOT/OCH - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.2E-1 0E+0 0E+0 0E+0 0E+0 +PbClOH = +1.000Pb+2 -1.000H+ +1.000Cl- +1.000H2O + log_k +0.62 #99LOT/OCH + -analytic 62.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Lawrencite -FeCl2 = 1.000Fe+2 + 2.000Cl- - log_k 8.890 - delta_h -82.460 #kJ/mol - # Enthalpy of formation: -341.7 #kJ/mol #95ROB/HEM - -analytic -5.55635E+0 0E+0 4.30718E+3 0E+0 0E+0 +FeCl2 = +1.000Fe+2 +2.000Cl- + log_k +8.93 + delta_h -82.921 #kJ/mol +# Enthalpy of formation: -341.534 kJ/mol 13LEM/BER + -analytic -55.97136E-1 00.00000E+0 43.31265E+2 00.00000E+0 00.00000E+0 Leonhardtite -MgSO4:4H2O = 1.000Mg+2 + 1.000SO4-2 + 4.000H2O - log_k -0.890 #80HAR/WEA - delta_h -24.030 #kJ/mol - # Enthalpy of formation: -2495.63 #kJ/mol #74NAU/RYZ - -analytic -5.09987E+0 0E+0 1.25517E+3 0E+0 0E+0 +MgSO4:4H2O = +1.000Mg+2 +1.000SO4-2 +4.000H2O + log_k -0.89 #80HAR/WEA + delta_h -24.030 #kJ/mol +# Enthalpy of formation: -2495.630 kJ/mol 74NAU/RYZ + -analytic -50.99875E-1 00.00000E+0 12.55174E+2 00.00000E+0 00.00000E+0 Leonite -K2Mg(SO4)2:4H2O = 1.000Mg+2 + 2.000K+ + 2.000SO4-2 + 4.000H2O - log_k -3.980 #84HAR/MOL - delta_h 15.290 #kJ/mol - # Enthalpy of formation: -3948.57 #kJ/mol #74NAU/RYZ - -analytic -1.30131E+0 0E+0 -7.98651E+2 0E+0 0E+0 +K2Mg(SO4)2:4H2O = +1.000Mg+2 +2.000K+ +2.000SO4-2 +4.000H2O + log_k -3.98 #84HAR/MOL + delta_h +15.290 #kJ/mol +# Enthalpy of formation: -3948.570 kJ/mol 74NAU/RYZ + -analytic -13.01307E-1 00.00000E+0 -79.86523E+1 00.00000E+0 00.00000E+0 Lepidocrocite -FeOOH = 1.000Fe+3 - 3.000H+ + 2.000H2O - log_k 0.750 #98DIA2 in 98CHI - delta_h -64.260 #kJ/mol - # Enthalpy of formation: -556.4 #kJ/mol - -analytic -1.05079E+1 0E+0 3.35653E+3 0E+0 0E+0 +FeOOH = +1.000Fe+3 -3.000H+ +2.000H2O + log_k +1.86 + delta_h -72.516 #kJ/mol +# Enthalpy of formation: -549.200 kJ/mol 13LEM/BER + -analytic -10.84426E+0 00.00000E+0 37.87774E+2 00.00000E+0 00.00000E+0 + +Li(cr) +Li = +1.000e- +1.000Li+ + log_k +51.32 + delta_h -278.470 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic 25.34150E-1 00.00000E+0 14.54550E+3 00.00000E+0 00.00000E+0 + +Liebigite +Ca2UO2(CO3)3:10H2O = +2.000Ca+2 +1.000UO2+2 +3.000CO3-2 +10.000H2O + log_k -32.30 #19LEE/AMA + delta_h +55.710 #kJ/mol +# Enthalpy of formation: -7044.700 kJ/mol 20GRE/GAO + -analytic -22.54003E+0 00.00000E+0 -29.09936E+2 00.00000E+0 00.00000E+0 Linnaeite -Co3S4 = 3.000Co+2 - 2.000H+ + 4.000HS- - 1.000H2O + 0.500O2 - log_k -85.750 - delta_h 416.263 #kJ/mol - # Enthalpy of formation: -374.5 #kJ/mol #95ROB/HEM - -analytic -1.2824E+1 0E+0 -2.17429E+4 0E+0 0E+0 +Co3S4 = +3.000Co+2 -4.000H+ -2.000e- +4.000HS- + log_k -42.76 + delta_h +136.500 #kJ/mol +# Enthalpy of formation: -374.500 kJ/mol 95ROB/HEM + -analytic -18.84623E+0 00.00000E+0 -71.29892E+2 00.00000E+0 00.00000E+0 Litharge -PbO = 1.000Pb+2 - 2.000H+ + 1.000H2O - log_k 12.630 - delta_h -65.501 #kJ/mol - # Enthalpy of formation: -219.409 #kJ/mol #98CHA - -analytic 1.15473E+0 0E+0 3.42135E+3 0E+0 0E+0 +PbO = +1.000Pb+2 -2.000H+ +1.000H2O + log_k +12.63 + delta_h -65.501 #kJ/mol +# Enthalpy of formation: -219.409 kJ/mol 98CHA + -analytic 11.54717E-1 00.00000E+0 34.21356E+2 00.00000E+0 00.00000E+0 Lizardite -Mg3Si2O5(OH)4 = 3.000Mg+2 - 6.000H+ + 2.000H4(SiO4) + 1.000H2O - log_k 33.100 - delta_h -247.218 #kJ/mol - # Enthalpy of formation: -4362 #kJ/mol #04EVA - -analytic -1.02107E+1 0E+0 1.29131E+4 0E+0 0E+0 +Mg3Si2O5(OH)4 = +3.000Mg+2 -6.000H+ +2.000H4(SiO4) +1.000H2O + log_k +33.08 + delta_h -247.218 #kJ/mol +# Enthalpy of formation: -4362.000 kJ/mol 04EVA + -analytic -10.23073E+0 00.00000E+0 12.91310E+3 00.00000E+0 00.00000E+0 + -Vm 107.500 Mackinawite -FeS = 1.000Fe+2 - 1.000H+ + 1.000HS- - log_k -3.600 #91DAV - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.6E+0 0E+0 0E+0 0E+0 0E+0 +FeS = +1.000Fe+2 -1.000H+ +1.000HS- + log_k -3.19 #20LEM/PAL + -analytic -31.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -Vm 20.450 -Maghemite(disord) -Fe2O3 = 2.000Fe+3 - 6.000H+ + 3.000H2O - log_k 3.310 #98DIA1 in 98CHI - delta_h -149.690 #kJ/mol - # Enthalpy of formation: -805.8 #kJ/mol - -analytic -2.29145E+1 0E+0 7.81884E+3 0E+0 0E+0 - -Maghemite(ord) -Fe2O3 = 2.000Fe+3 - 6.000H+ + 3.000H2O - log_k 3.520 #98DIA1 in 98CHI - delta_h -149.690 #kJ/mol - # Enthalpy of formation: -805.8 #kJ/mol - -analytic -2.27045E+1 0E+0 7.81884E+3 0E+0 0E+0 +Maghemite +Fe2O3 = +2.000Fe+3 -6.000H+ +3.000H2O + log_k +2.79 + delta_h -149.612 #kJ/mol +# Enthalpy of formation: -807.990 kJ/mol 13LEM/BER + -analytic -23.42090E+0 00.00000E+0 78.14779E+2 00.00000E+0 00.00000E+0 Magnesite(nat) -MgCO3 = 1.000Mg+2 + 1.000CO3-2 - log_k -8.910 - delta_h -24.290 #kJ/mol - # Enthalpy of formation: -1117.94 #kJ/mol #99KON/KON - -analytic -1.31654E+1 0E+0 1.26875E+3 0E+0 0E+0 +MgCO3 = +1.000Mg+2 +1.000CO3-2 + log_k -8.91 + delta_h -24.290 #kJ/mol +# Enthalpy of formation: -1117.940 kJ/mol 99KON/KON + -analytic -13.16543E+0 00.00000E+0 12.68755E+2 00.00000E+0 00.00000E+0 Magnesite(syn) -Mg(CO3) = 1.000Mg+2 + 1.000CO3-2 - log_k -8.100 - delta_h -28.930 #kJ/mol - # Enthalpy of formation: -1113.3 #kJ/mol #95ROB/HEM - -analytic -1.31683E+1 0E+0 1.51112E+3 0E+0 0E+0 +Mg(CO3) = +1.000Mg+2 +1.000CO3-2 + log_k -8.10 + delta_h -28.930 #kJ/mol +# Enthalpy of formation: -1113.300 kJ/mol 95ROB/HEM + -analytic -13.16832E+0 00.00000E+0 15.11119E+2 00.00000E+0 00.00000E+0 Magnetite -Fe3O4 = 2.000Fe+3 + 1.000Fe+2 - 8.000H+ + 4.000H2O - log_k 10.410 - delta_h -215.920 #kJ/mol - # Enthalpy of formation: -1115.4 #kJ/mol #88ONE - -analytic -2.74175E+1 0E+0 1.12783E+4 0E+0 0E+0 +Fe3O4 = +2.000Fe+3 +1.000Fe+2 -8.000H+ +4.000H2O + log_k +10.34 + delta_h -217.947 #kJ/mol +# Enthalpy of formation: -1115.780 kJ/mol 13LEM/BER + -analytic -27.84268E+0 00.00000E+0 11.38416E+3 00.00000E+0 00.00000E+0 + -Vm 44.520 + +Malachite +Cu2CO3(OH)2 = +2.000Cu+2 -2.000H+ +1.000CO3-2 +2.000H2O + log_k -5.18 #91BAL/NOR in 07POW/BRO + delta_h -51.649 #kJ/mol +# Enthalpy of formation: -1065.441 kJ/mol + -analytic -14.22852E+0 00.00000E+0 26.97815E+2 00.00000E+0 00.00000E+0 Manganite -MnOOH = 1.000Mn+2 - 2.000H+ + 1.500H2O + 0.250O2 - log_k 3.775 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.775E+0 0E+0 0E+0 0E+0 0E+0 +MnOOH = +1.000Mn+2 -3.000H+ -1.000e- +2.000H2O + log_k +25.27 #96FAL/REA + -analytic 25.27000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Margarite -CaAl4Si2O10(OH)2 = 1.000Ca+2 + 4.000Al+3 - 14.000H+ + 2.000H4(SiO4) + 4.000H2O - log_k 37.000 - delta_h -518.308 #kJ/mol - # Enthalpy of formation: -6244 #kJ/mol #95ROB/HEM - -analytic -5.38035E+1 0E+0 2.70731E+4 0E+0 0E+0 +CaAl4Si2O10(OH)2 = +1.000Ca+2 +4.000Al+3 -14.000H+ +2.000H4(SiO4) +4.000H2O + log_k +36.99 + delta_h -518.308 #kJ/mol +# Enthalpy of formation: -6244.000 kJ/mol 95ROB/HEM + -analytic -53.81366E+0 00.00000E+0 27.07311E+3 00.00000E+0 00.00000E+0 + -Vm 129.630 Massicot -PbO = 1.000Pb+2 - 2.000H+ + 1.000H2O - log_k 12.740 - delta_h -66.848 #kJ/mol - # Enthalpy of formation: -218.062 #kJ/mol #98CHA - -analytic 1.02875E+0 0E+0 3.49171E+3 0E+0 0E+0 +PbO = +1.000Pb+2 -2.000H+ +1.000H2O + log_k +12.74 + delta_h -66.848 #kJ/mol +# Enthalpy of formation: -218.062 kJ/mol 98CHA + -analytic 10.28733E-1 00.00000E+0 34.91714E+2 00.00000E+0 00.00000E+0 Melanterite -FeSO4:7H2O = 1.000Fe+2 + 1.000SO4-2 + 7.000H2O - log_k -2.210 #90NOR/PLU - delta_h 20.543 #kJ/mol - # Enthalpy of formation: -3020.693 #kJ/mol - -analytic 1.38897E+0 0E+0 -1.07303E+3 0E+0 0E+0 +FeSO4:7H2O = +1.000Fe+2 +1.000SO4-2 +7.000H2O + log_k -2.28 + delta_h +12.067 #kJ/mol +# Enthalpy of formation: -3012.512 kJ/mol 13LEM/BER + -analytic -16.59523E-2 00.00000E+0 -63.03033E+1 00.00000E+0 00.00000E+0 Mercallite -KHSO4 = 1.000K+ + 1.000H+ + 1.000SO4-2 - log_k -1.400 #84HAR/MOL - delta_h -0.590 #kJ/mol - # Enthalpy of formation: -1160.89 #kJ/mol #74NAU/RYZ - -analytic -1.50336E+0 0E+0 3.08178E+1 0E+0 0E+0 +KHSO4 = +1.000K+ +1.000H+ +1.000SO4-2 + log_k -1.40 #84HAR/MOL + delta_h -0.590 #kJ/mol +# Enthalpy of formation: -1160.890 kJ/mol 74NAU/RYZ + -analytic -15.03364E-1 00.00000E+0 30.81785E+0 00.00000E+0 00.00000E+0 Merlinoite_K -K1.04Al1.04Si1.96O6:1.69H2O = 1.040K+ + 1.040Al+3 - 4.160H+ + 1.960H4(SiO4) - 0.150H2O - log_k 9.490 - delta_h -105.627 #kJ/mol - # Enthalpy of formation: -3537.6 #kJ/mol #09BLA - -analytic -9.01503E+0 0E+0 5.51727E+3 0E+0 0E+0 +K1.04Al1.04Si1.96O6:1.69H2O = +1.040K+ +1.040Al+3 -4.160H+ +1.960H4(SiO4) -0.150H2O + log_k +9.47 + delta_h -105.627 #kJ/mol +# Enthalpy of formation: -3537.600 kJ/mol 09BLA + -analytic -90.35056E-1 00.00000E+0 55.17282E+2 00.00000E+0 00.00000E+0 + -Vm 112.910 Merlinoite_Na -Na1.04Al1.04Si1.96O6:2.27H2O = 1.040Na+ + 1.040Al+3 - 4.160H+ + 1.960H4(SiO4) + 0.430H2O - log_k 10.300 - delta_h -115.307 #kJ/mol - # Enthalpy of formation: -3681.43 #kJ/mol #09BLA - -analytic -9.90089E+0 0E+0 6.0229E+3 0E+0 0E+0 +Na1.04Al1.04Si1.96O6:2.27H2O = +1.040Na+ +1.040Al+3 -4.160H+ +1.960H4(SiO4) +0.430H2O + log_k +10.29 + delta_h -115.307 #kJ/mol +# Enthalpy of formation: -3681.430 kJ/mol 09BLA + -analytic -99.10919E-1 00.00000E+0 60.22904E+2 00.00000E+0 00.00000E+0 + -Vm 114.040 -Mg(HPO4):3H2O(s) -Mg(HPO4):3H2O = 1.000Mg+2 - 1.000H+ + 1.000H2(PO4)- + 3.000H2O - log_k 1.410 #01WEN/MUS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.41E+0 0E+0 0E+0 0E+0 0E+0 +Metacinnabar +HgS = -1.000H+ +1.000HS- +1.000Hg+2 + log_k -38.53 + delta_h +200.410 #kJ/mol +# Enthalpy of formation: -46.500 kJ/mol 95ROB/HEM + -analytic -34.19675E-1 00.00000E+0 -10.46814E+3 00.00000E+0 00.00000E+0 -Mg(NO3)2(s) -Mg(NO3)2 = 1.000Mg+2 + 2.000NO3- - log_k 15.500 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.55E+1 0E+0 0E+0 0E+0 0E+0 - -Mg(NO3)2:6H2O(s) -Mg(NO3)2:6H2O = 1.000Mg+2 + 2.000NO3- + 6.000H2O - log_k 2.580 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.58E+0 0E+0 0E+0 0E+0 0E+0 - -Mg(SO4)(s) -Mg(SO4) = 1.000Mg+2 + 1.000SO4-2 - log_k 9.100 - delta_h -114.550 #kJ/mol - # Enthalpy of formation: -1261.79 #kJ/mol #98CHA - -analytic -1.09683E+1 0E+0 5.98335E+3 0E+0 0E+0 - -Mg(SO4):H2O(s) -Mg(SO4):H2O = 1.000Mg+2 + 1.000SO4-2 + 1.000H2O - log_k -0.120 #84HAR/MOL - delta_h -51.464 #kJ/mol - # Enthalpy of formation: -1610.706 #kJ/mol - -analytic -9.13609E+0 0E+0 2.68815E+3 0E+0 0E+0 - -Mg(SeO3):6H2O(s) -Mg(SeO3):6H2O = 1.000Mg+2 + 1.000SeO3-2 + 6.000H2O - log_k -5.820 #05OLI/NOL - delta_h 18.070 #kJ/mol - # Enthalpy of formation: -2707.21 #kJ/mol #05OLI/NOL - -analytic -2.65428E+0 0E+0 -9.4386E+2 0E+0 0E+0 - -Mg(SeO4):6H2O(s) -Mg(SeO4):6H2O = 1.000Mg+2 + 1.000SeO4-2 + 6.000H2O - log_k -1.133 #05OLI/NOL - delta_h -4.080 #kJ/mol - # Enthalpy of formation: -2781.4 #kJ/mol #05OLI/NOL - -analytic -1.84778E+0 0E+0 2.13113E+2 0E+0 0E+0 +Metaschoepite +UO3:2H2O = +1.000UO2+2 -2.000H+ +3.000H2O + log_k +5.35 #20GRE/GAO + -analytic 53.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Mg(cr) -Mg = 1.000Mg+2 + 1.000H2O - 2.000H+ - 0.500O2 - log_k 122.770 - delta_h -746.763 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #89COX/WAG - -analytic -8.05707E+0 0E+0 3.90061E+4 0E+0 0E+0 +Mg = +1.000Mg+2 +2.000e- + log_k +79.78 + delta_h -467.000 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic -20.34888E-1 00.00000E+0 24.39311E+3 00.00000E+0 00.00000E+0 -Mg-oxychlorur -Mg2Cl(OH)3:4H2O = 2.000Mg+2 - 3.000H+ + 1.000Cl- + 7.000H2O - log_k 26.030 #84HAR/MOL - delta_h -154.690 #kJ/mol - # Enthalpy of formation: -2947.2 #kJ/mol #82WAG/EVA - -analytic -1.07048E+0 0E+0 8.08001E+3 0E+0 0E+0 +Mg(HPO4):3H2O(s) +Mg(HPO4):3H2O = +1.000Mg+2 -1.000H+ +1.000H2(PO4)- +3.000H2O + log_k +1.41 #01WEN/MUS + -analytic 14.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +Mg(NO3)2(s) +Mg(NO3)2 = +1.000Mg+2 +2.000NO3- + log_k +15.50 #96FAL/REA + -analytic 15.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +Mg(NO3)2:6H2O(s) +Mg(NO3)2:6H2O = +1.000Mg+2 +2.000NO3- +6.000H2O + log_k +2.58 #96FAL/REA + -analytic 25.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +Mg(SeO3):6H2O(s) +Mg(SeO3):6H2O = +1.000Mg+2 +1.000SeO3-2 +6.000H2O + log_k -5.82 #05OLI/NOL + delta_h +18.070 #kJ/mol +# Enthalpy of formation: -2707.210 kJ/mol 05OLI/NOL + -analytic -26.54272E-1 00.00000E+0 -94.38618E+1 00.00000E+0 00.00000E+0 + +Mg(SeO4):6H2O(s) +Mg(SeO4):6H2O = +1.000Mg+2 +1.000SeO4-2 +6.000H2O + log_k -1.13 #05OLI/NOL + delta_h -4.080 #kJ/mol +# Enthalpy of formation: -2781.400 kJ/mol 05OLI/NOL + -analytic -18.44785E-1 00.00000E+0 21.31132E+1 00.00000E+0 00.00000E+0 + +Mg(SO4)(s) +Mg(SO4) = +1.000Mg+2 +1.000SO4-2 + log_k +9.10 + delta_h -114.550 #kJ/mol +# Enthalpy of formation: -1261.790 kJ/mol 98CHA + -analytic -10.96830E+0 00.00000E+0 59.83363E+2 00.00000E+0 00.00000E+0 + +Mg(SO4):H2O(s) +Mg(SO4):H2O = +1.000Mg+2 +1.000SO4-2 +1.000H2O + log_k -0.12 #84HAR/MOL + delta_h -51.464 #kJ/mol +# Enthalpy of formation: -1610.705 kJ/mol + -analytic -91.36106E-1 00.00000E+0 26.88152E+2 00.00000E+0 00.00000E+0 Mg3(PO4)2(cr) -Mg3(PO4)2 = 3.000Mg+2 - 4.000H+ + 2.000H2(PO4)- - log_k 15.820 #68RAC/SOP - delta_h -214.093 #kJ/mol - # Enthalpy of formation: -3792.107 #kJ/mol - -analytic -2.16874E+1 0E+0 1.11828E+4 0E+0 0E+0 +Mg3(PO4)2 = +3.000Mg+2 -4.000H+ +2.000H2(PO4)- + log_k +15.82 #68RAC/SOP + delta_h -214.093 #kJ/mol +# Enthalpy of formation: -3792.106 kJ/mol + -analytic -21.68748E+0 00.00000E+0 11.18286E+3 00.00000E+0 00.00000E+0 Mg3(PO4)2:22H2O(s) -Mg3(PO4)2:22H2O = 3.000Mg+2 - 4.000H+ + 2.000H2(PO4)- + 22.000H2O - log_k 16.000 #63TAY/FRA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.6E+1 0E+0 0E+0 0E+0 0E+0 +Mg3(PO4)2:22H2O = +3.000Mg+2 -4.000H+ +2.000H2(PO4)- +22.000H2O + log_k +16.00 #63TAY/FRA + -analytic 16.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Mg3(PO4)2:8H2O(s) -Mg3(PO4)2:8H2O = 3.000Mg+2 - 4.000H+ + 2.000H2(PO4)- + 8.000H2O - log_k 13.900 #63TAY/FRA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.39E+1 0E+0 0E+0 0E+0 0E+0 +Mg3(PO4)2:8H2O = +3.000Mg+2 -4.000H+ +2.000H2(PO4)- +8.000H2O + log_k +13.90 #63TAY/FRA + -analytic 13.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Mg5(CO3)4(OH)2:4H2O(s) -Mg5(CO3)4(OH)2:4H2O = 5.000Mg+2 - 2.000H+ + 4.000CO3-2 + 6.000H2O - log_k -10.310 - delta_h -234.900 #kJ/mol - # Enthalpy of formation: -6516 #kJ/mol #73ROB/HEM - -analytic -5.14627E+1 0E+0 1.22697E+4 0E+0 0E+0 +Mg5(CO3)4(OH)2:4H2O = +5.000Mg+2 -2.000H+ +4.000CO3-2 +6.000H2O + log_k -10.31 + delta_h -234.900 #kJ/mol +# Enthalpy of formation: -6516.000 kJ/mol 73ROB/HEM + -analytic -51.46271E+0 00.00000E+0 12.26968E+3 00.00000E+0 00.00000E+0 MgBr2(s) -MgBr2 = 1.000Mg+2 + 2.000Br- - log_k 27.800 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.78E+1 0E+0 0E+0 0E+0 0E+0 +MgBr2 = +1.000Mg+2 +2.000Br- + log_k +27.80 #96FAL/REA + -analytic 27.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 MgBr2:6H2O(s) -MgBr2:6H2O = 1.000Mg+2 + 2.000Br- + 6.000H2O - log_k 5.220 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.22E+0 0E+0 0E+0 0E+0 0E+0 +MgBr2:6H2O = +1.000Mg+2 +2.000Br- +6.000H2O + log_k +5.22 #96FAL/REA + -analytic 52.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 MgCl2(s) -MgCl2 = 1.000Mg+2 + 2.000Cl- - log_k 22.030 - delta_h -159.540 #kJ/mol - # Enthalpy of formation: -641.62 #kJ/mol #98CHA - -analytic -5.92017E+0 0E+0 8.33334E+3 0E+0 0E+0 +MgCl2 = +1.000Mg+2 +2.000Cl- + log_k +22.03 + delta_h -159.540 #kJ/mol +# Enthalpy of formation: -641.620 kJ/mol 98CHA + -analytic -59.20208E-1 00.00000E+0 83.33355E+2 00.00000E+0 00.00000E+0 MgCl2:2H2O(s) -MgCl2:2H2O = 1.000Mg+2 + 2.000Cl- + 2.000H2O - log_k 12.900 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.29E+1 0E+0 0E+0 0E+0 0E+0 +MgCl2:2H2O = +1.000Mg+2 +2.000Cl- +2.000H2O + log_k +12.90 #96FAL/REA + -analytic 12.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 MgCl2:4H2O(s) -MgCl2:4H2O = 1.000Mg+2 + 2.000Cl- + 4.000H2O - log_k 7.440 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7.44E+0 0E+0 0E+0 0E+0 0E+0 +MgCl2:4H2O = +1.000Mg+2 +2.000Cl- +4.000H2O + log_k +7.44 #96FAL/REA + -analytic 74.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 MgCl2:H2O(s) -MgCl2:H2O = 1.000Mg+2 + 2.000Cl- + 1.000H2O - log_k 16.220 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.622E+1 0E+0 0E+0 0E+0 0E+0 +MgCl2:H2O = +1.000Mg+2 +2.000Cl- +1.000H2O + log_k +16.22 #96FAL/REA + -analytic 16.22000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 -MgCrO4(s) -MgCrO4 = 1.000Mg+2 + 1.000CrO4-2 - log_k -86.990 - delta_h 437.600 #kJ/mol - # Enthalpy of formation: -1783.6 #kJ/mol #95ROB/HEM - -analytic -1.03259E+1 0E+0 -2.28574E+4 0E+0 0E+0 +MgCr2O4(s) +MgCr2O4 = +1.000Mg+2 -8.000H+ +2.000Cr+3 +4.000H2O + log_k +22.17 + delta_h -307.720 #kJ/mol +# Enthalpy of formation: -1783.600 kJ/mol 95ROB/HEM + -analytic -31.74023E+0 00.00000E+0 16.07334E+3 00.00000E+0 00.00000E+0 MgF2(cr) -MgF2 = 1.000Mg+2 + 2.000F- - log_k -9.220 #92GRE/FUG - delta_h -13.500 #kJ/mol - # Enthalpy of formation: -1124.2 #kJ/mol - -analytic -1.15851E+1 0E+0 7.05153E+2 0E+0 0E+0 +MgF2 = +1.000Mg+2 +2.000F- + log_k -9.22 + delta_h -13.500 #kJ/mol +# Enthalpy of formation: -1124.200 kJ/mol 92GRE/FUG + -analytic -11.58510E+0 00.00000E+0 70.51541E+1 00.00000E+0 00.00000E+0 MgI2(s) -MgI2 = 1.000Mg+2 + 2.000I- - log_k 35.000 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.5E+1 0E+0 0E+0 0E+0 0E+0 +MgI2 = +1.000Mg+2 +2.000I- + log_k +35.00 #96FAL/REA + -analytic 35.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 MgMoO4(s) -MgMoO4 = 1.000Mg+2 + 1.000MoO4-2 - log_k -0.640 - delta_h -62.967 #kJ/mol - # Enthalpy of formation: -1401.033 #kJ/mol - -analytic -1.16713E+1 0E+0 3.28899E+3 0E+0 0E+0 +MgMoO4 = +1.000Mg+2 +1.000MoO4-2 + log_k -0.64 + delta_h -62.966 #kJ/mol +# Enthalpy of formation: -1401.033 kJ/mol + -analytic -11.67117E+0 00.00000E+0 32.88943E+2 00.00000E+0 00.00000E+0 + +Mg-oxychlorur +Mg2Cl(OH)3:4H2O = +2.000Mg+2 -3.000H+ +1.000Cl- +7.000H2O + log_k +26.03 #84HAR/MOL + delta_h -154.690 #kJ/mol +# Enthalpy of formation: -2947.200 kJ/mol 82WAG/EVA + -analytic -10.70525E-1 00.00000E+0 80.80021E+2 00.00000E+0 00.00000E+0 Microcline -KAlSi3O8 = 1.000K+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O - log_k 0.050 - delta_h -56.463 #kJ/mol - # Enthalpy of formation: -3974.34 #kJ/mol #99ARN/STE - -analytic -9.84188E+0 0E+0 2.94926E+3 0E+0 0E+0 +KAlSi3O8 = +1.000K+ +1.000Al+3 -4.000H+ +3.000H4(SiO4) -4.000H2O + log_k +0.05 + delta_h -56.462 #kJ/mol +# Enthalpy of formation: -3974.340 kJ/mol 99ARN/STE + -analytic -98.41718E-1 00.00000E+0 29.49216E+2 00.00000E+0 00.00000E+0 + -Vm 108.740 Millerite -NiS = 1.000Ni+2 - 1.000H+ + 1.000HS- - log_k -10.130 - delta_h 22.688 #kJ/mol - # Enthalpy of formation: -94 #kJ/mol #05GAM/BUG - -analytic -6.15524E+0 0E+0 -1.18508E+3 0E+0 0E+0 +NiS = +1.000Ni+2 -1.000H+ +1.000HS- + log_k -10.13 + delta_h +22.688 #kJ/mol +# Enthalpy of formation: -94.000 kJ/mol 05GAM/BUG + -analytic -61.55233E-1 00.00000E+0 -11.85077E+2 00.00000E+0 00.00000E+0 Minium -Pb3O4 = 3.000Pb+2 - 6.000H+ + 3.000H2O + 0.500O2 - log_k 30.540 - delta_h -142.111 #kJ/mol - # Enthalpy of formation: -718.686 #kJ/mol - -analytic 5.64326E+0 0E+0 7.42296E+3 0E+0 0E+0 +Pb3O4 = +3.000Pb+2 -8.000H+ -2.000e- +4.000H2O + log_k +73.53 + delta_h -421.874 #kJ/mol +# Enthalpy of formation: -718.686 kJ/mol 98CHA + -analytic -37.91522E-2 00.00000E+0 22.03601E+3 00.00000E+0 00.00000E+0 Minnesotaite -Fe3Si4O10(OH)2 = 3.000Fe+2 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O - log_k 14.930 - delta_h -148.466 #kJ/mol - # Enthalpy of formation: -4822.99 #kJ/mol #83MIY/KLE - -analytic -1.10801E+1 0E+0 7.75491E+3 0E+0 0E+0 +Fe3Si4O10(OH)2 = +3.000Fe+2 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k +14.99 + delta_h -149.351 #kJ/mol +# Enthalpy of formation: -4822.990 kJ/mol 83MIY/KLE + -analytic -11.17517E+0 00.00000E+0 78.01146E+2 00.00000E+0 00.00000E+0 + -Vm 148.500 Mirabilite -Na2SO4:10H2O = 2.000Na+ + 1.000SO4-2 + 10.000H2O - log_k -1.230 #84HAR/MOL - delta_h 79.471 #kJ/mol - # Enthalpy of formation: -4327.791 #kJ/mol - -analytic 1.26927E+1 0E+0 -4.15105E+3 0E+0 0E+0 +Na2SO4:10H2O = +2.000Na+ +1.000SO4-2 +10.000H2O + log_k -1.23 #84HAR/MOL + delta_h +79.471 #kJ/mol +# Enthalpy of formation: -4327.788 kJ/mol + -analytic 12.69272E+0 00.00000E+0 -41.51059E+2 00.00000E+0 00.00000E+0 + -Vm 219.800 + +Mn(cr) +Mn = +1.000Mn+2 +2.000e- + log_k +39.99 + delta_h -220.800 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 82WAG/EVA in 05OLI/NOL + -analytic 13.07500E-1 00.00000E+0 11.53319E+3 00.00000E+0 00.00000E+0 Mn(H2SiO4)(s) -Mn(H2SiO4) = 1.000Mn+2 - 2.000H+ + 1.000H4(SiO4) - log_k 12.440 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.244E+1 0E+0 0E+0 0E+0 0E+0 +Mn(H2SiO4) = +1.000Mn+2 -2.000H+ +1.000H4(SiO4) + log_k +12.44 #88CHA/NEW + -analytic 12.44000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Mn(HPO4)(s) -Mn(HPO4) = 1.000Mn+2 - 1.000H+ + 1.000H2(PO4)- - log_k -5.740 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.74E+0 0E+0 0E+0 0E+0 0E+0 - -Mn(SO4)(s) -Mn(SO4) = 1.000Mn+2 + 1.000SO4-2 - log_k -2.680 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.68E+0 0E+0 0E+0 0E+0 0E+0 +Mn(HPO4) = +1.000Mn+2 -1.000H+ +1.000H2(PO4)- + log_k -5.74 #96FAL/REA + -analytic -57.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Mn(SeO3):2H2O(cr) -Mn(SeO3):2H2O = 1.000Mn+2 + 1.000SeO3-2 + 2.000H2O - log_k -7.600 #05OLI/NOL - delta_h -18.920 #kJ/mol - # Enthalpy of formation: -1280.7 #kJ/mol #05OLI/NOL - -analytic -1.09146E+1 0E+0 9.88259E+2 0E+0 0E+0 +Mn(SeO3):2H2O = +1.000Mn+2 +1.000SeO3-2 +2.000H2O + log_k -7.60 #05OLI/NOL + delta_h -18.920 #kJ/mol +# Enthalpy of formation: -1280.700 kJ/mol 05OLI/NOL + -analytic -10.91464E+0 00.00000E+0 98.82604E+1 00.00000E+0 00.00000E+0 -#Mn(cr) -#Mn = 1.000Mn+2 + 1.000H2O - 2.000H+ - 0.500O2 - # log_k - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA in 05OLI/NOL - # -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 +Mn(SO4)(s) +Mn(SO4) = +1.000Mn+2 +1.000SO4-2 + log_k -2.68 #96FAL/REA + -analytic -26.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Mn2(Pyrophos)(s) -Mn2(Pyrophos) = 2.000Mn+2 + 1.000Pyrophos-4 - log_k -19.500 #88CHA/NEW - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.95E+1 0E+0 0E+0 0E+0 0E+0 +Mn2(Pyrophos) = +2.000Mn+2 +1.000Pyrophos-4 + log_k -19.50 #88CHA/NEW + -analytic -19.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Mn3(PO4)2(s) -Mn3(PO4)2 = 3.000Mn+2 - 4.000H+ + 2.000H2(PO4)- - log_k 15.320 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.532E+1 0E+0 0E+0 0E+0 0E+0 +Mn3(PO4)2 = +3.000Mn+2 -4.000H+ +2.000H2(PO4)- + log_k +15.32 #96FAL/REA + -analytic 15.32000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Mn3(PO4)2:3H2O(s) -Mn3(PO4)2:3H2O = 3.000Mn+2 - 4.000H+ + 2.000H2(PO4)- + 3.000H2O - log_k 2.320 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.32E+0 0E+0 0E+0 0E+0 0E+0 +Mn3(PO4)2:3H2O = +3.000Mn+2 -4.000H+ +2.000H2(PO4)- +3.000H2O + log_k +2.32 #96FAL/REA + -analytic 23.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 MnCl2:2H2O(s) -MnCl2:2H2O = 1.000Mn+2 + 2.000Cl- + 2.000H2O - log_k 3.980 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.98E+0 0E+0 0E+0 0E+0 0E+0 +MnCl2:2H2O = +1.000Mn+2 +2.000Cl- +2.000H2O + log_k +3.98 #96FAL/REA + -analytic 39.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 MnCl2:4H2O(s) -MnCl2:4H2O = 1.000Mn+2 + 2.000Cl- + 4.000H2O - log_k 2.710 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.71E+0 0E+0 0E+0 0E+0 0E+0 +MnCl2:4H2O = +1.000Mn+2 +2.000Cl- +4.000H2O + log_k +2.71 #96FAL/REA + -analytic 27.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 MnCl2:H2O(s) -MnCl2:H2O = 1.000Mn+2 + 2.000Cl- + 1.000H2O - log_k 5.530 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.53E+0 0E+0 0E+0 0E+0 0E+0 +MnCl2:H2O = +1.000Mn+2 +2.000Cl- +1.000H2O + log_k +5.53 #96FAL/REA + -analytic 55.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 MnO(s) -MnO = 1.000Mn+2 - 2.000H+ + 1.000H2O - log_k 17.900 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.79E+1 0E+0 0E+0 0E+0 0E+0 +MnO = +1.000Mn+2 -2.000H+ +1.000H2O + log_k +17.90 #96FAL/REA + -analytic 17.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 MnO2(s) -MnO2 = 1.000Mn+2 - 2.000H+ + 1.000H2O + 0.500O2 - log_k -0.990 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -9.9E-1 0E+0 0E+0 0E+0 0E+0 +MnO2 = +1.000Mn+2 -4.000H+ -2.000e- +2.000H2O + log_k +42.00 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + -analytic 42.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 MnSe(alfa) -MnSe = 1.000Mn+2 - 1.000H+ + 1.000HSe- - log_k 0.300 - delta_h -28.579 #kJ/mol - # Enthalpy of formation: -177.921 #kJ/mol - -analytic -4.70682E+0 0E+0 1.49278E+3 0E+0 0E+0 +MnSe = +1.000Mn+2 -1.000H+ +1.000HSe- + log_k +0.33 + delta_h -28.579 #kJ/mol +# Enthalpy of formation: -177.921 kJ/mol + -analytic -46.76826E-1 00.00000E+0 14.92785E+2 00.00000E+0 00.00000E+0 MnSe2(cr) -MnSe2 = 1.000Mn+2 + 2.000HSe- - 1.000H2O + 0.500O2 - log_k -51.140 - delta_h 268.063 #kJ/mol - # Enthalpy of formation: -180.5 #kJ/mol #05OLI/NOL - -analytic -4.17745E+0 0E+0 -1.40019E+4 0E+0 0E+0 +MnSe2 = +1.000Mn+2 -2.000H+ -2.000e- +2.000HSe- + log_k -8.12 + delta_h -11.700 #kJ/mol +# Enthalpy of formation: -180.500 kJ/mol 05OLI/NOL + -analytic -10.16975E+0 00.00000E+0 61.11336E+1 00.00000E+0 00.00000E+0 -Mo(s) -Mo = 2.000H+ + 1.000MoO4-2 - 1.000H2O - 1.500O2 - log_k 109.390 - delta_h -692.969 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA - -analytic -1.20128E+1 0E+0 3.61962E+4 0E+0 0E+0 +Mo(cr) +Mo = +8.000H+ +6.000e- +1.000MoO4-2 -4.000H2O + log_k -19.58 + delta_h +146.320 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 82WAG/EVA + -analytic 60.54164E-1 00.00000E+0 -76.42826E+2 00.00000E+0 00.00000E+0 Mo3O8(s) -Mo3O8 = 6.000H+ + 3.000MoO4-2 - 3.000H2O - 0.500O2 - log_k -20.570 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.057E+1 0E+0 0E+0 0E+0 0E+0 - -MoO2(s) -MoO2 = 2.000H+ + 1.000MoO4-2 - 1.000H2O - 0.500O2 - log_k 13.110 - delta_h -117.246 #kJ/mol - # Enthalpy of formation: -587.857 #kJ/mol - -analytic -7.43059E+0 0E+0 6.12418E+3 0E+0 0E+0 - -MoO3(s) -MoO3 = 2.000H+ + 1.000MoO4-2 - 1.000H2O - log_k -11.980 - delta_h 34.001 #kJ/mol - # Enthalpy of formation: -745.171 #kJ/mol - -analytic -6.02329E+0 0E+0 -1.77599E+3 0E+0 0E+0 - -MoS2(s) -MoS2 = 4.000H+ + 2.000HS- + 1.000MoO4-2 - 3.000H2O - 0.500O2 - log_k -26.920 - delta_h 105.752 #kJ/mol - # Enthalpy of formation: -271.795 #kJ/mol - -analytic -8.39307E+0 0E+0 -5.5238E+3 0E+0 0E+0 - -MoS3(s) -MoS3 = 5.000H+ + 3.000HS- + 1.000MoO4-2 - 4.000H2O - log_k -68.070 - delta_h 354.849 #kJ/mol - # Enthalpy of formation: -257.429 #kJ/mol - -analytic -5.90321E+0 0E+0 -1.8535E+4 0E+0 0E+0 +Mo3O8 = +8.000H+ +2.000e- +3.000MoO4-2 -4.000H2O + log_k -63.56 + -analytic -63.56000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Monocarboaluminate -(CaO)3Al2O3:CaCO3:10.68H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000CO3-2 + 16.680H2O - log_k 70.300 #95DAM/GLA - delta_h -515.924 #kJ/mol - # Enthalpy of formation: -8175.75 #kJ/mol #10BLA/BOU2 - -analytic -2.00859E+1 0E+0 2.69485E+4 0E+0 0E+0 +(CaO)3Al2O3:CaCO3:10.68H2O = +4.000Ca+2 +2.000Al+3 -12.000H+ +1.000CO3-2 +16.680H2O + log_k +70.30 #95DAM/GLA + delta_h -515.924 #kJ/mol +# Enthalpy of formation: -8175.750 kJ/mol 10BLA/BOU2 + -analytic -20.08600E+0 00.00000E+0 26.94859E+3 00.00000E+0 00.00000E+0 + -Vm 261.960 Monosulfate-Fe -Ca4Fe2(SO4)(OH)12:6H2O = 4.000Ca+2 + 2.000Fe+3 - 12.000H+ + 1.000SO4-2 + 18.000H2O - log_k 66.050 #10BLA/BOU2 - delta_h -477.312 #kJ/mol - # Enthalpy of formation: -7846.968 #kJ/mol - -analytic -1.75714E+1 0E+0 2.49317E+4 0E+0 0E+0 +Ca4Fe2(SO4)(OH)12:6H2O = +4.000Ca+2 +2.000Fe+3 -12.000H+ +1.000SO4-2 +18.000H2O + log_k +66.05 #10BLA/BOU2 + delta_h -479.966 #kJ/mol +# Enthalpy of formation: -7846.419 kJ/mol + -analytic -18.03643E+0 00.00000E+0 25.07037E+3 00.00000E+0 00.00000E+0 + -Vm 316.060 Monosulfoaluminate -Ca4Al2(SO4)(OH)12:6H2O = 4.000Ca+2 + 2.000Al+3 - 12.000H+ + 1.000SO4-2 + 18.000H2O - log_k 73.070 #10BLA/BOU2 - delta_h -539.400 #kJ/mol - # Enthalpy of formation: -8763.68 #kJ/mol #10BLA/BOU2 - -analytic -2.14287E+1 0E+0 2.81748E+4 0E+0 0E+0 +Ca4Al2(SO4)(OH)12:6H2O = +4.000Ca+2 +2.000Al+3 -12.000H+ +1.000SO4-2 +18.000H2O + log_k +73.07 #10BLA/BOU2 + delta_h -539.400 #kJ/mol +# Enthalpy of formation: -8763.680 kJ/mol 10BLA/BOU2 + -analytic -21.42882E+0 00.00000E+0 28.17482E+3 00.00000E+0 00.00000E+0 + -Vm 311.260 Montmorillonite-BCCa -Ca0.17Mg0.34Al1.66Si4O10(OH)2 = 0.170Ca+2 + 0.340Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O - log_k 4.200 - delta_h -156.000 #kJ/mol - # Enthalpy of formation: -5690.29 #kJ/mol #15BLA/VIE - -analytic -2.313E+1 0E+0 8.14844E+3 0E+0 0E+0 +Ca0.17Mg0.34Al1.66Si4O10(OH)2 = +0.170Ca+2 +0.340Mg+2 +1.660Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k +4.20 + delta_h -156.000 #kJ/mol +# Enthalpy of formation: -5690.290 kJ/mol 15BLA/VIE + -analytic -23.13003E+0 00.00000E+0 81.48448E+2 00.00000E+0 00.00000E+0 + -Vm 135.580 Montmorillonite-BCK -K0.34Mg0.34Al1.66Si4O10(OH)2 = 0.340Mg+2 + 0.340K+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O - log_k 2.810 - delta_h -136.198 #kJ/mol - # Enthalpy of formation: -5703.51 #kJ/mol #15BLA/VIE - -analytic -2.10508E+1 0E+0 7.11411E+3 0E+0 0E+0 +K0.34Mg0.34Al1.66Si4O10(OH)2 = +0.340Mg+2 +0.340K+ +1.660Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k +2.81 + delta_h -136.198 #kJ/mol +# Enthalpy of formation: -5703.510 kJ/mol 15BLA/VIE + -analytic -21.05087E+0 00.00000E+0 71.14117E+2 00.00000E+0 00.00000E+0 + -Vm 134.690 Montmorillonite-BCMg -Mg0.17Mg0.34Al1.66Si4O10(OH)2 = 0.510Mg+2 + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O - log_k 3.690 - delta_h -157.360 #kJ/mol - # Enthalpy of formation: -5676.01 #kJ/mol #15BLA/VIE - -analytic -2.38782E+1 0E+0 8.21947E+3 0E+0 0E+0 +Mg0.17Mg0.34Al1.66Si4O10(OH)2 = +0.510Mg+2 +1.660Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k +3.69 + delta_h -157.360 #kJ/mol +# Enthalpy of formation: -5676.010 kJ/mol 15BLA/VIE + -analytic -23.87829E+0 00.00000E+0 82.19485E+2 00.00000E+0 00.00000E+0 + -Vm 131.580 Montmorillonite-BCNa -Na0.34Mg0.34Al1.66Si4O10(OH)2 = 0.340Mg+2 + 0.340Na+ + 1.660Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O - log_k 3.390 - delta_h -145.286 #kJ/mol - # Enthalpy of formation: -5690.41 #kJ/mol #15BLA/VIE - -analytic -2.2063E+1 0E+0 7.58881E+3 0E+0 0E+0 +Na0.34Mg0.34Al1.66Si4O10(OH)2 = +0.340Mg+2 +0.340Na+ +1.660Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k +3.39 + delta_h -145.286 #kJ/mol +# Enthalpy of formation: -5690.410 kJ/mol 15BLA/VIE + -analytic -22.06301E+0 00.00000E+0 75.88816E+2 00.00000E+0 00.00000E+0 + -Vm 133.960 Montmorillonite-HCCa -Ca0.3Mg0.6Al1.4Si4O10(OH)2 = 0.300Ca+2 + 0.600Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O - log_k 6.890 - delta_h -163.896 #kJ/mol - # Enthalpy of formation: -5734.42 #kJ/mol #15BLA/VIE - -analytic -2.18233E+1 0E+0 8.56087E+3 0E+0 0E+0 +Ca0.3Mg0.6Al1.4Si4O10(OH)2 = +0.300Ca+2 +0.600Mg+2 +1.400Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k +6.89 + delta_h -163.896 #kJ/mol +# Enthalpy of formation: -5734.420 kJ/mol 15BLA/VIE + -analytic -21.82335E+0 00.00000E+0 85.60884E+2 00.00000E+0 00.00000E+0 + -Vm 140.320 Montmorillonite-HCK -K0.6Mg0.6Al1.4Si4O10(OH)2 = 0.600Mg+2 + 0.600K+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O - log_k 4.430 - delta_h -128.960 #kJ/mol - # Enthalpy of formation: -5757.74 #kJ/mol #15BLA/VIE - -analytic -1.81628E+1 0E+0 6.73604E+3 0E+0 0E+0 +K0.6Mg0.6Al1.4Si4O10(OH)2 = +0.600Mg+2 +0.600K+ +1.400Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k +4.43 + delta_h -128.960 #kJ/mol +# Enthalpy of formation: -5757.740 kJ/mol 15BLA/VIE + -analytic -18.16282E+0 00.00000E+0 67.36050E+2 00.00000E+0 00.00000E+0 + -Vm 138.750 Montmorillonite-HCMg -Mg0.3Mg0.6Al1.4Si4O10(OH)2 = 0.900Mg+2 + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O - log_k 5.980 - delta_h -166.296 #kJ/mol - # Enthalpy of formation: -5709.22 #kJ/mol #15BLA/VIE - -analytic -2.31538E+1 0E+0 8.68623E+3 0E+0 0E+0 +Mg0.3Mg0.6Al1.4Si4O10(OH)2 = +0.900Mg+2 +1.400Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k +5.98 + delta_h -166.296 #kJ/mol +# Enthalpy of formation: -5709.220 kJ/mol 15BLA/VIE + -analytic -23.15381E+0 00.00000E+0 86.86245E+2 00.00000E+0 00.00000E+0 + -Vm 133.270 Montmorillonite-HCNa -Na0.6Mg0.6Al1.4Si4O10(OH)2 = 0.600Mg+2 + 0.600Na+ + 1.400Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O - log_k 5.450 - delta_h -144.990 #kJ/mol - # Enthalpy of formation: -5734.63 #kJ/mol #15BLA/VIE - -analytic -1.99511E+1 0E+0 7.57334E+3 0E+0 0E+0 +Na0.6Mg0.6Al1.4Si4O10(OH)2 = +0.600Mg+2 +0.600Na+ +1.400Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k +5.45 + delta_h -144.990 #kJ/mol +# Enthalpy of formation: -5734.630 kJ/mol 15BLA/VIE + -analytic -19.95116E+0 00.00000E+0 75.73355E+2 00.00000E+0 00.00000E+0 + -Vm 137.470 + +MoO2(s) +MoO2 = +4.000H+ +2.000e- +1.000MoO4-2 -2.000H2O + log_k -29.88 + delta_h +162.510 #kJ/mol +# Enthalpy of formation: -587.851 kJ/mol + -analytic -14.09470E-1 00.00000E+0 -84.88488E+2 00.00000E+0 00.00000E+0 + +MoO3(s) +MoO3 = +2.000H+ +1.000MoO4-2 -1.000H2O + log_k -11.98 + delta_h +34.001 #kJ/mol +# Enthalpy of formation: -745.171 kJ/mol + -analytic -60.23280E-1 00.00000E+0 -17.75996E+2 00.00000E+0 00.00000E+0 Mordenite_Ca -Ca0.515Al1.03Si4.97O12:3.1H2O = 0.515Ca+2 + 1.030Al+3 - 4.120H+ + 4.970H4(SiO4) - 4.780H2O - log_k -2.920 #09BLA - delta_h -74.768 #kJ/mol - # Enthalpy of formation: -6655.295 #kJ/mol - -analytic -1.60188E+1 0E+0 3.9054E+3 0E+0 0E+0 +Ca0.515Al1.03Si4.97O12:3.1H2O = +0.515Ca+2 +1.030Al+3 -4.120H+ +4.970H4(SiO4) -4.780H2O + log_k -2.92 #09BLA + delta_h -74.732 #kJ/mol +# Enthalpy of formation: -6655.334 kJ/mol + -analytic -16.01248E+0 00.00000E+0 39.03524E+2 00.00000E+0 00.00000E+0 + -Vm 209.800 Mordenite_Oregon -Ca0.289Na0.362Al0.94Si5.06O12:3.468H2O = 0.289Ca+2 + 0.362Na+ + 0.940Al+3 - 3.760H+ + 5.060H4(SiO4) - 4.772H2O - log_k -4.160 - delta_h -41.247 #kJ/mol - # Enthalpy of formation: -6738.44 #kJ/mol #92JOH/TAS - -analytic -1.13862E+1 0E+0 2.15448E+3 0E+0 0E+0 +Ca0.289Na0.362Al0.94Si5.06O12:3.468H2O = +0.289Ca+2 +0.362Na+ +0.940Al+3 -3.760H+ +5.060H4(SiO4) -4.772H2O + log_k -4.18 + delta_h -41.247 #kJ/mol +# Enthalpy of formation: -6738.440 kJ/mol 92JOH/TAS + -analytic -11.40616E+0 00.00000E+0 21.54481E+2 00.00000E+0 00.00000E+0 + -Vm 212.400 + +MoS2(s) +MoS2 = +6.000H+ +2.000e- +2.000HS- +1.000MoO4-2 -4.000H2O + log_k -69.91 + delta_h +385.522 #kJ/mol +# Enthalpy of formation: -271.804 kJ/mol + -analytic -23.69445E-1 00.00000E+0 -20.13722E+3 00.00000E+0 00.00000E+0 + +MoS3(s) +MoS3 = +5.000H+ +3.000HS- +1.000MoO4-2 -4.000H2O + log_k -68.07 + delta_h +354.847 #kJ/mol +# Enthalpy of formation: -257.429 kJ/mol + -analytic -59.03474E-1 00.00000E+0 -18.53495E+3 00.00000E+0 00.00000E+0 Muscovite -KAl3Si3O10(OH)2 = 1.000K+ + 3.000Al+3 - 10.000H+ + 3.000H4(SiO4) - log_k 13.040 - delta_h -276.122 #kJ/mol - # Enthalpy of formation: -5974.8 #kJ/mol #95HAS/CYG - -analytic -3.53344E+1 0E+0 1.44228E+4 0E+0 0E+0 - -Na(NO3)(s) -Na(NO3) = 1.000Na+ + 1.000NO3- - log_k 1.090 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.09E+0 0E+0 0E+0 0E+0 0E+0 - -Na(TcO4):4H2O(s) -Na(TcO4):4H2O = 1.000Na+ + 1.000TcO4- + 4.000H2O - log_k 0.790 #99RAR/RAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 7.9E-1 0E+0 0E+0 0E+0 0E+0 +KAl3Si3O10(OH)2 = +1.000K+ +3.000Al+3 -10.000H+ +3.000H4(SiO4) + log_k +13.02 + delta_h -276.122 #kJ/mol +# Enthalpy of formation: -5974.800 kJ/mol 95HAS/CYG + -analytic -35.35450E+0 00.00000E+0 14.42286E+3 00.00000E+0 00.00000E+0 + -Vm 140.810 Na(cr) -Na = 1.000Na+ + 0.500H2O - 1.000H+ - 0.250O2 - log_k 67.385 - delta_h -380.222 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG (89COX/WAG) - -analytic 7.7315E-1 0E+0 1.98603E+4 0E+0 0E+0 +Na = +1.000Na+ +1.000e- + log_k +45.89 + delta_h -240.340 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 92GRE/FUG (89COX/WAG) + -analytic 37.84239E-1 00.00000E+0 12.55383E+3 00.00000E+0 00.00000E+0 + +Na(NO3)(s) +Na(NO3) = +1.000Na+ +1.000NO3- + log_k +1.09 #96FAL/REA + -analytic 10.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Na2(CO3)(cr) -Na2(CO3) = 2.000Na+ + 1.000CO3-2 - log_k 1.120 - delta_h -26.710 #kJ/mol - # Enthalpy of formation: -1129.2 #kJ/mol #95ROB/HEM - -analytic -3.55938E+0 0E+0 1.39516E+3 0E+0 0E+0 +Na2(CO3) = +2.000Na+ +1.000CO3-2 + log_k +1.12 + delta_h -26.710 #kJ/mol +# Enthalpy of formation: -1129.200 kJ/mol 95ROB/HEM + -analytic -35.59391E-1 00.00000E+0 13.95160E+2 00.00000E+0 00.00000E+0 Na2B4O7(cr) -Na2B4O7 = 2.000Na+ + 2.000H+ + 4.000B(OH)4- - 9.000H2O - log_k -16.060 - delta_h 2.534 #kJ/mol - # Enthalpy of formation: -3291.208 #kJ/mol - -analytic -1.56161E+1 0E+0 -1.3236E+2 0E+0 0E+0 +Na2B4O7 = +2.000Na+ +2.000H+ +4.000B(OH)4- -9.000H2O + log_k -16.06 + delta_h +2.520 #kJ/mol +# Enthalpy of formation: -3291.196 kJ/mol + -analytic -15.61851E+0 00.00000E+0 -13.16288E+1 00.00000E+0 00.00000E+0 Na2B4O7:10H2O(s) -Na2B4O7:10H2O = 2.000Na+ + 2.000H+ + 4.000B(OH)4- + 1.000H2O - log_k -24.580 - delta_h 141.721 #kJ/mol - # Enthalpy of formation: -6288.445 #kJ/mol - -analytic 2.48417E-1 0E+0 -7.40259E+3 0E+0 0E+0 +Na2B4O7:10H2O = +2.000Na+ +2.000H+ +4.000B(OH)4- +1.000H2O + log_k -24.58 + delta_h +141.471 #kJ/mol +# Enthalpy of formation: -6288.445 kJ/mol + -analytic 20.46553E-2 00.00000E+0 -73.89545E+2 00.00000E+0 00.00000E+0 Na2CO3:7H2O(s) -Na2CO3:7H2O = 2.000Na+ + 1.000CO3-2 + 7.000H2O - log_k -0.460 #84HAR/MOL - delta_h 42.682 #kJ/mol - # Enthalpy of formation: -3199.402 #kJ/mol - -analytic 7.01755E+0 0E+0 -2.22943E+3 0E+0 0E+0 +Na2CO3:7H2O = +2.000Na+ +1.000CO3-2 +7.000H2O + log_k -0.46 #84HAR/MOL + delta_h +42.682 #kJ/mol +# Enthalpy of formation: -3199.400 kJ/mol + -analytic 70.17565E-1 00.00000E+0 -22.29436E+2 00.00000E+0 00.00000E+0 Na2HPO4(cr) -Na2HPO4 = 2.000Na+ - 1.000H+ + 1.000H2(PO4)- - log_k 9.240 - delta_h -35.180 #kJ/mol - # Enthalpy of formation: -1748.1 #kJ/mol #82WAG/EVA - -analytic 3.07674E+0 0E+0 1.83758E+3 0E+0 0E+0 +Na2HPO4 = +2.000Na+ -1.000H+ +1.000H2(PO4)- + log_k +9.24 + delta_h -35.180 #kJ/mol +# Enthalpy of formation: -1748.100 kJ/mol 82WAG/EVA + -analytic 30.76729E-1 00.00000E+0 18.37579E+2 00.00000E+0 00.00000E+0 + +Na2Np2O7(cr) +Na2Np2O7 = +2.000Na+ +2.000NpO2+2 -6.000H+ +3.000H2O + log_k +25.20 #20GRE/GAO + -analytic 25.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Na2O(cr) -Na2O = 2.000Na+ - 2.000H+ + 1.000H2O - log_k 67.460 - delta_h -351.710 #kJ/mol - # Enthalpy of formation: -414.8 #kJ/mol #95ROB/HEM - -analytic 5.84314E+0 0E+0 1.83711E+4 0E+0 0E+0 +Na2O = +2.000Na+ -2.000H+ +1.000H2O + log_k +67.46 + delta_h -351.710 #kJ/mol +# Enthalpy of formation: -414.800 kJ/mol 95ROB/HEM + -analytic 58.43053E-1 00.00000E+0 18.37109E+3 00.00000E+0 00.00000E+0 + +Na2U2O7:H2O(cr) +Na2U2O7:H2O = +2.000Na+ +2.000UO2+2 -6.000H+ +4.000H2O + log_k +24.40 #20GRE/GAO + -analytic 24.40000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Na2ZrSi2O7(cr) -Na2ZrSi2O7 = 2.000Na+ - 6.000H+ + 2.000H4(SiO4) + 1.000Zr+4 - 1.000H2O - log_k 3.740 - delta_h -119.738 #kJ/mol - # Enthalpy of formation: -3606 #kJ/mol #05BRO/CUR - -analytic -1.72372E+1 0E+0 6.25434E+3 0E+0 0E+0 +Na2ZrSi2O7 = +2.000Na+ -6.000H+ +2.000H4(SiO4) +1.000Zr+4 -1.000H2O + log_k +3.74 + delta_h -119.738 #kJ/mol +# Enthalpy of formation: -3606.000 kJ/mol 05BRO/CUR + -analytic -17.23720E+0 00.00000E+0 62.54351E+2 00.00000E+0 00.00000E+0 Na2ZrSi3O9:2H2O(cr) -Na2ZrSi3O9:2H2O = 2.000Na+ - 6.000H+ + 3.000H4(SiO4) + 1.000Zr+4 - 1.000H2O - log_k 15.580 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.558E+1 0E+0 0E+0 0E+0 0E+0 +Na2ZrSi3O9:2H2O = +2.000Na+ -6.000H+ +3.000H4(SiO4) +1.000Zr+4 -1.000H2O + log_k +15.58 + -analytic 15.58000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Na2ZrSi4O11(cr) -Na2ZrSi4O11 = 2.000Na+ - 6.000H+ + 4.000H4(SiO4) + 1.000Zr+4 - 5.000H2O - log_k -13.560 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.356E+1 0E+0 0E+0 0E+0 0E+0 +Na2ZrSi4O11 = +2.000Na+ -6.000H+ +4.000H4(SiO4) +1.000Zr+4 -5.000H2O + log_k -13.56 + -analytic -13.56000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Na2ZrSi6O15:3H2O(cr) -Na2ZrSi6O15:3H2O = 2.000Na+ - 6.000H+ + 6.000H4(SiO4) + 1.000Zr+4 - 6.000H2O - log_k 16.460 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.646E+1 0E+0 0E+0 0E+0 0E+0 +Na2ZrSi6O15:3H2O = +2.000Na+ -6.000H+ +6.000H4(SiO4) +1.000Zr+4 -6.000H2O + log_k +16.46 + -analytic 16.46000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Na2ZrSiO5(cr) -Na2ZrSiO5 = 2.000Na+ - 6.000H+ + 1.000H4(SiO4) + 1.000Zr+4 + 1.000H2O - log_k 13.190 - delta_h -166.204 #kJ/mol - # Enthalpy of formation: -2670 #kJ/mol #05BRO/CUR - -analytic -1.59276E+1 0E+0 8.68143E+3 0E+0 0E+0 +Na2ZrSiO5 = +2.000Na+ -6.000H+ +1.000H4(SiO4) +1.000Zr+4 +1.000H2O + log_k +13.19 + delta_h -166.204 #kJ/mol +# Enthalpy of formation: -2670.000 kJ/mol 05BRO/CUR + -analytic -15.92769E+0 00.00000E+0 86.81440E+2 00.00000E+0 00.00000E+0 + +Na3NpO2(CO3)2(cr) +Na3NpO2(CO3)2 = +3.000Na+ +1.000NpO2+ +2.000CO3-2 + log_k -14.22 #03GUI/FAN + -analytic -14.22000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Na3PO4(cr) -Na3PO4 = 3.000Na+ - 2.000H+ + 1.000H2(PO4)- - log_k 23.520 - delta_h -106.218 #kJ/mol - # Enthalpy of formation: -1917.402 #kJ/mol #74NAU/RYZ - -analytic 4.91143E+0 0E+0 5.54814E+3 0E+0 0E+0 +Na3PO4 = +3.000Na+ -2.000H+ +1.000H2(PO4)- + log_k +23.52 + delta_h -106.218 #kJ/mol +# Enthalpy of formation: -1917.402 kJ/mol 74NAU/RYZ + -analytic 49.11405E-1 00.00000E+0 55.48153E+2 00.00000E+0 00.00000E+0 Na4Zr2Si3O12(cr) -Na4Zr2Si3O12 = 4.000Na+ - 12.000H+ + 3.000H4(SiO4) + 2.000Zr+4 - log_k 15.510 - delta_h -276.942 #kJ/mol - # Enthalpy of formation: -6285 #kJ/mol #05BRO/CUR - -analytic -3.30081E+1 0E+0 1.44657E+4 0E+0 0E+0 +Na4Zr2Si3O12 = +4.000Na+ -12.000H+ +3.000H4(SiO4) +2.000Zr+4 + log_k +15.50 + delta_h -276.942 #kJ/mol +# Enthalpy of formation: -6285.000 kJ/mol 05BRO/CUR + -analytic -33.01816E+0 00.00000E+0 14.46569E+3 00.00000E+0 00.00000E+0 Na6Th(CO3)5:12H2O(cr) -Na6Th(CO3)5:12H2O = 6.000Na+ + 1.000Th+4 + 5.000CO3-2 + 12.000H2O - log_k -42.200 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.22E+1 0E+0 0E+0 0E+0 0E+0 +Na6Th(CO3)5:12H2O = +6.000Na+ +1.000Th+4 +5.000CO3-2 +12.000H2O + log_k -42.20 #09RAN/FUG + -analytic -42.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +NaAm(CO3)2:5H2O(s) +NaAm(CO3)2:5H2O = +1.000Na+ +1.000Am+3 +2.000CO3-2 +5.000H2O + log_k -21.00 #03GUI/FAN + -analytic -21.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 NaAmO2CO3(s) -NaAmO2CO3 = 1.000Na+ + 1.000AmO2+ + 1.000CO3-2 - log_k -10.900 #94GIF, 94RUN/KIM, 96RUN/NEU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.09E+1 0E+0 0E+0 0E+0 0E+0 +NaAmO2CO3 = +1.000Na+ +1.000AmO2+ +1.000CO3-2 + log_k -10.90 #94GIF, 94RUN/KIM, 96RUN/NEU + -analytic -10.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 NaBO2(s) -NaBO2 = 1.000Na+ + 1.000B(OH)4- - 2.000H2O - log_k 3.620 - delta_h -36.790 #kJ/mol - # Enthalpy of formation: -977.006 #kJ/mol - -analytic -2.82532E+0 0E+0 1.92167E+3 0E+0 0E+0 +NaBO2 = +1.000Na+ +1.000B(OH)4- -2.000H2O + log_k +3.62 + delta_h -36.793 #kJ/mol +# Enthalpy of formation: -977.003 kJ/mol + -analytic -28.25857E-1 00.00000E+0 19.21832E+2 00.00000E+0 00.00000E+0 + +Na-Boltwoodite +Na(UO2)(SiO3OH):H2O = +1.000Na+ +1.000UO2+2 -3.000H+ +1.000H4(SiO4) +1.000H2O + log_k +5.81 #20GRE/GAO + -analytic 58.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 NaCm(CO3)2:5H2O(s) -NaCm(CO3)2:5H2O = 1.000Na+ + 2.000CO3-2 + 1.000Cm+3 + 5.000H2O - log_k -21.000 #estimated by correlation with Ln(III) and An(III) - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.1E+1 0E+0 0E+0 0E+0 0E+0 +NaCm(CO3)2:5H2O = +1.000Na+ +2.000CO3-2 +1.000Cm+3 +5.000H2O + log_k -20.94 #Estimated by correlation with An(III). + -analytic -20.94000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 NaEu(CO3)2:5H2O(s) -NaEu(CO3)2:5H2O = 1.000Na+ + 1.000Eu+3 + 2.000CO3-2 + 5.000H2O - log_k -20.900 #05VER/VIT2 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.09E+1 0E+0 0E+0 0E+0 0E+0 +NaEu(CO3)2:5H2O = +1.000Na+ +1.000Eu+3 +2.000CO3-2 +5.000H2O + log_k -20.60 #10PHI + -analytic -20.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 NaF(s) -NaF = 1.000Na+ + 1.000F- - log_k -0.480 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.8E-1 0E+0 0E+0 0E+0 0E+0 +NaF = +1.000Na+ +1.000F- + log_k -0.48 #96FAL/REA + -analytic -48.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 NaH2PO4(cr) -NaH2PO4 = 1.000Na+ + 1.000H2(PO4)- - log_k 2.300 - delta_h -6.140 #kJ/mol - # Enthalpy of formation: -1536.8 #kJ/mol #82WAG/EVA - -analytic 1.22432E+0 0E+0 3.20714E+2 0E+0 0E+0 - -NaHo(CO3)2:5H2O(s) -NaHo(CO3)2:5H2O = 1.000Na+ + 1.000Ho+3 + 2.000CO3-2 + 5.000H2O - log_k -20.500 #Estimated by ionic radii correlation - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.05E+1 0E+0 0E+0 0E+0 0E+0 - -NaNbO3(s) -NaNbO3 = 1.000Na+ + 1.000Nb(OH)6- - 3.000H2O - log_k -3.660 - delta_h 7.504 #kJ/mol - # Enthalpy of formation: -1316.013 #kJ/mol - -analytic -2.34536E+0 0E+0 -3.91961E+2 0E+0 0E+0 - -NaSm(CO3)2:5H2O(s) -NaSm(CO3)2:5H2O = 1.000Na+ + 1.000Sm+3 + 2.000CO3-2 + 5.000H2O - log_k -20.990 #Estimated by ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.099E+1 0E+0 0E+0 0E+0 0E+0 +NaH2PO4 = +1.000Na+ +1.000H2(PO4)- + log_k +2.30 + delta_h -6.140 #kJ/mol +# Enthalpy of formation: -1536.800 kJ/mol 82WAG/EVA + -analytic 12.24318E-1 00.00000E+0 32.07145E+1 00.00000E+0 00.00000E+0 Nahcolite -Na(HCO3) = 1.000Na+ + 1.000H+ + 1.000CO3-2 - log_k -10.740 #84HAR/MOL - delta_h 33.430 #kJ/mol - # Enthalpy of formation: -949 #kJ/mol #82VAN - -analytic -4.88332E+0 0E+0 -1.74617E+3 0E+0 0E+0 +Na(HCO3) = +1.000Na+ +1.000H+ +1.000CO3-2 + log_k -10.74 #84HAR/MOL + delta_h +33.430 #kJ/mol +# Enthalpy of formation: -949.000 kJ/mol 82VAN + -analytic -48.83315E-1 00.00000E+0 -17.46171E+2 00.00000E+0 00.00000E+0 + +NaHo(CO3)2:5H2O(s) +NaHo(CO3)2:5H2O = +1.000Na+ +1.000Ho+3 +2.000CO3-2 +5.000H2O + log_k -19.97 #Estimated by correlation with An(III). + -analytic -19.97000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +NaNbO3(s) +NaNbO3 = +1.000Na+ +1.000Nb(OH)6- -3.000H2O + log_k -3.66 + delta_h +7.504 #kJ/mol +# Enthalpy of formation: -1316.013 kJ/mol + -analytic -23.45356E-1 00.00000E+0 -39.19612E+1 00.00000E+0 00.00000E+0 + +NaNpO2CO3:3.5H2O(cr) +NaNpO2CO3:3.5H2O = +1.000Na+ +1.000NpO2+ +1.000CO3-2 +3.500H2O + log_k -11.00 #03GUI/FAN + delta_h +30.997 #kJ/mol +# Enthalpy of formation: -2925.152 kJ/mol + -analytic -55.69559E-1 00.00000E+0 -16.19086E+2 00.00000E+0 00.00000E+0 + +NaSm(CO3)2:5H2O(s) +NaSm(CO3)2:5H2O = +1.000Na+ +1.000Sm+3 +2.000CO3-2 +5.000H2O + log_k -20.99 #Estimated by correlation with An(III). + -analytic -20.99000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +NaTcO4:4H2O(s) +NaTcO4:4H2O = +1.000Na+ +1.000TcO4- +4.000H2O + log_k +0.79 #99RAR/RAN + -analytic 79.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Natrolite -Na2(Al2Si3)O10:2H2O = 2.000Na+ + 2.000Al+3 - 8.000H+ + 3.000H4(SiO4) - log_k 19.330 - delta_h -222.462 #kJ/mol - # Enthalpy of formation: -5718.6 #kJ/mol #83JOH/FLO - -analytic -1.96436E+1 0E+0 1.162E+4 0E+0 0E+0 +Na2(Al2Si3)O10:2H2O = +2.000Na+ +2.000Al+3 -8.000H+ +3.000H4(SiO4) + log_k +19.31 + delta_h -222.462 #kJ/mol +# Enthalpy of formation: -5718.600 kJ/mol 83JOH/FLO + -analytic -19.66367E+0 00.00000E+0 11.62000E+3 00.00000E+0 00.00000E+0 + -Vm 169.200 Natron -Na2(CO3):10H2O = 2.000Na+ + 1.000CO3-2 + 10.000H2O - log_k -0.830 #84HAR/MOL - delta_h 64.870 #kJ/mol - # Enthalpy of formation: -4079 #kJ/mol - -analytic 1.05347E+1 0E+0 -3.38839E+3 0E+0 0E+0 +Na2(CO3):10H2O = +2.000Na+ +1.000CO3-2 +10.000H2O + log_k -0.83 #84HAR/MOL + delta_h +64.870 #kJ/mol +# Enthalpy of formation: -4079.078 kJ/mol + -analytic 10.53474E+0 00.00000E+0 -33.88396E+2 00.00000E+0 00.00000E+0 Nb(cr) -Nb = 1.000H+ + 1.000Nb(OH)6- - 3.500H2O - 1.250O2 - log_k 149.295 - delta_h -910.093 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA - -analytic -1.01461E+1 0E+0 4.75374E+4 0E+0 0E+0 +Nb = +6.000H+ +1.000Nb(OH)6- +5.000e- -6.000H2O + log_k +41.82 + delta_h -210.678 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 82WAG/EVA + -analytic 49.10799E-1 00.00000E+0 11.00448E+3 00.00000E+0 00.00000E+0 Nb2O5(s) -Nb2O5 = 2.000H+ + 2.000Nb(OH)6- - 7.000H2O - log_k -28.380 #97PEI/NGU - delta_h 52.400 #kJ/mol #97PEI/NGU - # Enthalpy of formation: -1902.92 #kJ/mol - -analytic -1.91999E+1 0E+0 -2.73704E+3 0E+0 0E+0 +Nb2O5 = +2.000H+ +2.000Nb(OH)6- -7.000H2O + log_k -28.38 #97PEI/NGU + delta_h +52.400 #kJ/mol 97PEI/NGU +# Enthalpy of formation: -1902.906 kJ/mol + -analytic -19.19991E+0 00.00000E+0 -27.37043E+2 00.00000E+0 00.00000E+0 Nesquehonite -Mg(CO3):3H2O = 1.000Mg+2 + 1.000CO3-2 + 3.000H2O - log_k -5.100 - delta_h -22.420 #kJ/mol - # Enthalpy of formation: -1977.3 #kJ/mol #73ROB/HEM - -analytic -9.02781E+0 0E+0 1.17108E+3 0E+0 0E+0 +Mg(CO3):3H2O = +1.000Mg+2 +1.000CO3-2 +3.000H2O + log_k -5.10 + delta_h -22.420 #kJ/mol +# Enthalpy of formation: -1977.300 kJ/mol 73ROB/HEM + -analytic -90.27815E-1 00.00000E+0 11.71078E+2 00.00000E+0 00.00000E+0 Ni(BO2)2(s) -Ni(BO2)2 = 1.000Ni+2 + 2.000B(OH)4- - 4.000H2O - log_k -8.700 #92PEA/BER - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -8.7E+0 0E+0 0E+0 0E+0 0E+0 +Ni(BO2)2 = +1.000Ni+2 +2.000B(OH)4- -4.000H2O + log_k -8.70 #92PEA/BER + -analytic -87.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 -#Ni(CO3)(cr) -#Ni(CO3) = 1.000Ni+2 + 1.000CO3-2 - # log_k - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: -713.32 #kJ/mol #05GAM/BUG - # -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 +Ni(CO3)(cr) +Ni(CO3) = +1.000Ni+2 +1.000CO3-2 + log_k -10.99 + delta_h -16.922 #kJ/mol +# Enthalpy of formation: -713.320 kJ/mol + -analytic -13.95461E+0 00.00000E+0 88.38976E+1 00.00000E+0 00.00000E+0 Ni(CO3):5.5H2O(cr) -Ni(CO3):5.5H2O = 1.000Ni+2 + 1.000CO3-2 + 5.500H2O - log_k -7.520 - delta_h 10.685 #kJ/mol - # Enthalpy of formation: -2312.992 #kJ/mol #05GAM/BUG - -analytic -5.64807E+0 0E+0 -5.58116E+2 0E+0 0E+0 +Ni(CO3):5.5H2O = +1.000Ni+2 +1.000CO3-2 +5.500H2O + log_k -7.52 + delta_h +10.687 #kJ/mol +# Enthalpy of formation: -2312.992 kJ/mol + -analytic -56.47718E-1 00.00000E+0 -55.82209E+1 00.00000E+0 00.00000E+0 + +Ni(cr) +Ni = +1.000Ni+2 +2.000e- + log_k +8.02 + delta_h -55.012 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 05GAM/BUG + -analytic -16.17689E-1 00.00000E+0 28.73477E+2 00.00000E+0 00.00000E+0 Ni(IO3)2(beta) -Ni(IO3)2 = 1.000Ni+2 + 2.000IO3- - log_k -4.430 - delta_h -7.300 #kJ/mol #05GAM/BUG - # Enthalpy of formation: -487.112 #kJ/mol - -analytic -5.7089E+0 0E+0 3.81305E+2 0E+0 0E+0 +Ni(IO3)2 = +1.000Ni+2 +2.000IO3- + log_k -4.43 + delta_h -7.300 #kJ/mol 05GAM/BUG +# Enthalpy of formation: -487.112 kJ/mol + -analytic -57.08905E-1 00.00000E+0 38.13056E+1 00.00000E+0 00.00000E+0 Ni(IO3)2:2H2O(cr) -Ni(IO3)2:2H2O = 1.000Ni+2 + 2.000IO3- + 2.000H2O - log_k -5.140 - delta_h 21.600 #kJ/mol #05GAM/BUG - # Enthalpy of formation: -1087.672 #kJ/mol - -analytic -1.35585E+0 0E+0 -1.12824E+3 0E+0 0E+0 +Ni(IO3)2:2H2O = +1.000Ni+2 +2.000IO3- +2.000H2O + log_k -5.14 + delta_h +21.600 #kJ/mol 05GAM/BUG +# Enthalpy of formation: -1087.672 kJ/mol + -analytic -13.55842E-1 00.00000E+0 -11.28247E+2 00.00000E+0 00.00000E+0 Ni(OH)2(s) -Ni(OH)2 = 1.000Ni+2 - 2.000H+ + 2.000H2O - log_k 11.030 - delta_h -84.390 #kJ/mol - # Enthalpy of formation: -542.3 #kJ/mol #05GAM/BUG - -analytic -3.75447E+0 0E+0 4.40799E+3 0E+0 0E+0 - -Ni(SO4)(cr) -Ni(SO4) = 1.000Ni+2 + 1.000SO4-2 - log_k 4.750 #05GAM/BUG - delta_h -91.072 #kJ/mol - # Enthalpy of formation: -873.28 #kJ/mol #05GAM/BUG - -analytic -1.12051E+1 0E+0 4.75701E+3 0E+0 0E+0 - -Ni(SO4):6H2O(s) -Ni(SO4):6H2O = 1.000Ni+2 + 1.000SO4-2 + 6.000H2O - log_k -2.250 #05GAM/BUG - delta_h 4.485 #kJ/mol #05GAM/BUG - # Enthalpy of formation: -2683.817 #kJ/mol - -analytic -1.46426E+0 0E+0 -2.34268E+2 0E+0 0E+0 - -Ni(SO4):7H2O(s) -Ni(SO4):7H2O = 1.000Ni+2 + 1.000SO4-2 + 7.000H2O - log_k -2.270 #05GAM/BUG - delta_h 12.167 #kJ/mol #05GAM/BUG - # Enthalpy of formation: -2977.329 #kJ/mol - -analytic -1.38436E-1 0E+0 -6.35526E+2 0E+0 0E+0 +Ni(OH)2 = +1.000Ni+2 -2.000H+ +2.000H2O + log_k +11.03 + delta_h -84.389 #kJ/mol +# Enthalpy of formation: -542.282 kJ/mol + -analytic -37.54318E-1 00.00000E+0 44.07944E+2 00.00000E+0 00.00000E+0 Ni(SeO3):2H2O(cr) -Ni(SeO3):2H2O = 1.000Ni+2 + 1.000SeO3-2 + 2.000H2O - log_k -5.800 #05OLI/NOL - delta_h -24.502 #kJ/mol - # Enthalpy of formation: -1109.33 #kJ/mol #05OLI/NOL - -analytic -1.00926E+1 0E+0 1.27983E+3 0E+0 0E+0 +Ni(SeO3):2H2O = +1.000Ni+2 +1.000SeO3-2 +2.000H2O + log_k -5.80 #05OLI/NOL + delta_h -24.502 #kJ/mol +# Enthalpy of formation: -1109.330 kJ/mol 05OLI/NOL + -analytic -10.09257E+0 00.00000E+0 12.79829E+2 00.00000E+0 00.00000E+0 Ni(SeO4):6H2O(s) -Ni(SeO4):6H2O = 1.000Ni+2 + 1.000SeO4-2 + 6.000H2O - log_k -1.381 #05OLI/NOL - delta_h -3.787 #kJ/mol - # Enthalpy of formation: -2369.705 #kJ/mol - -analytic -2.04445E+0 0E+0 1.97808E+2 0E+0 0E+0 +Ni(SeO4):6H2O = +1.000Ni+2 +1.000SeO4-2 +6.000H2O + log_k -1.38 #05OLI/NOL + delta_h -3.791 #kJ/mol +# Enthalpy of formation: -2369.699 kJ/mol + -analytic -20.44155E-1 00.00000E+0 19.80177E+1 00.00000E+0 00.00000E+0 -#Ni(SiO3)(s) -#Ni(SiO3) = 1.000Ni+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O - # log_k - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - # -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 +Ni(SiO3)(s) +Ni(SiO3) = +1.000Ni+2 -2.000H+ +1.000H4(SiO4) -1.000H2O + log_k -1.78 + -analytic -17.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 -Ni(s) -Ni = 1.000Ni+2 + 1.000H2O - 2.000H+ - 0.500O2 - log_k 51.010 - delta_h -334.775 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #05GAM/BUG - -analytic -7.63998E+0 0E+0 1.74865E+4 0E+0 0E+0 +Ni(SO4)(cr) +Ni(SO4) = +1.000Ni+2 +1.000SO4-2 + log_k +4.75 + delta_h -91.072 #kJ/mol +# Enthalpy of formation: -873.280 kJ/mol 05GAM/BUG + -analytic -11.20513E+0 00.00000E+0 47.57022E+2 00.00000E+0 00.00000E+0 + +Ni(SO4):6H2O(s) +Ni(SO4):6H2O = +1.000Ni+2 +1.000SO4-2 +6.000H2O + log_k -2.25 + delta_h +4.485 #kJ/mol +# Enthalpy of formation: -2683.817 kJ/mol 05GAM/BUG + -analytic -14.64262E-1 00.00000E+0 -23.42679E+1 00.00000E+0 00.00000E+0 + +Ni(SO4):7H2O(s) +Ni(SO4):7H2O = +1.000Ni+2 +1.000SO4-2 +7.000H2O + log_k -2.27 + delta_h +12.167 #kJ/mol 05GAM/BUG +# Enthalpy of formation: -2977.329 kJ/mol + -analytic -13.84331E-2 00.00000E+0 -63.55267E+1 00.00000E+0 00.00000E+0 Ni0.88Se(cr) -Ni0.88Se = 0.880Ni+2 - 0.760H+ + 1.000HSe- - 0.120H2O + 0.060O2 - log_k -17.919 - delta_h 69.261 #kJ/mol - # Enthalpy of formation: -69.8 #kJ/mol #05OLI/NOL - -analytic -5.78489E+0 0E+0 -3.61773E+3 0E+0 0E+0 +Ni0.88Se = +0.880Ni+2 -1.000H+ -0.240e- +1.000HSe- + log_k -12.76 + delta_h +35.689 #kJ/mol +# Enthalpy of formation: -69.800 kJ/mol 05OLI/NOL + -analytic -65.07556E-1 00.00000E+0 -18.64166E+2 00.00000E+0 00.00000E+0 Ni11As8(cr) -Ni11As8 = 11.000Ni+2 + 2.000H+ + 8.000AsO4-3 - 1.000H2O - 15.500O2 - log_k 874.760 - delta_h -6493.345 #kJ/mol - # Enthalpy of formation: -743 #kJ/mol #05GAM/BUG - -analytic -2.62824E+2 0E+0 3.39171E+5 0E+0 0E+0 +Ni11As8 = +11.000Ni+2 +64.000H+ +62.000e- +8.000AsO4-3 -32.000H2O + log_k -457.93 + delta_h +2179.308 #kJ/mol +# Enthalpy of formation: -743.000 kJ/mol 05GAM/BUG + -analytic -76.13163E+0 00.00000E+0 -11.38332E+4 00.00000E+0 00.00000E+0 Ni2(Pyrophos)(cr) -Ni2(Pyrophos) = 2.000Ni+2 + 1.000Pyrophos-4 - log_k -9.820 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -9.82E+0 0E+0 0E+0 0E+0 0E+0 +Ni2(Pyrophos) = +2.000Ni+2 +1.000Pyrophos-4 + log_k -9.82 + -analytic -98.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Ni3(AsO3)2(s) -Ni3(AsO3)2 = 3.000Ni+2 + 2.000AsO4-3 - 1.000O2 - log_k 34.500 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.45E+1 0E+0 0E+0 0E+0 0E+0 +Ni3(AsO3)2 = +3.000Ni+2 +4.000H+ +4.000e- +2.000AsO4-3 -2.000H2O + log_k -51.48 + -analytic -51.48000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Ni3(AsO4)2:8H2O(s) -Ni3(AsO4)2:8H2O = 3.000Ni+2 + 2.000AsO4-3 + 8.000H2O - log_k -28.100 #05GAM/BUG - delta_h -48.956 #kJ/mol - # Enthalpy of formation: -4179 #kJ/mol #05GAM/BUG - -analytic -3.66767E+1 0E+0 2.55715E+3 0E+0 0E+0 +Ni3(AsO4)2:8H2O = +3.000Ni+2 +2.000AsO4-3 +8.000H2O + log_k -28.10 #05GAM/BUG + delta_h -48.956 #kJ/mol +# Enthalpy of formation: -4179.000 kJ/mol 05GAM/BUG + -analytic -36.67672E+0 00.00000E+0 25.57150E+2 00.00000E+0 00.00000E+0 Ni3(PO4)2(cr) -Ni3(PO4)2 = 3.000Ni+2 - 4.000H+ + 2.000H2(PO4)- - log_k 10.253 - delta_h -188.236 #kJ/mol - # Enthalpy of formation: -2582 #kJ/mol #89BAE/McK - -analytic -2.27245E+1 0E+0 9.83224E+3 0E+0 0E+0 +Ni3(PO4)2 = +3.000Ni+2 -4.000H+ +2.000H2(PO4)- + log_k +10.25 + delta_h -188.236 #kJ/mol +# Enthalpy of formation: -2582.000 kJ/mol 89BAE/McK + -analytic -22.72753E+0 00.00000E+0 98.32251E+2 00.00000E+0 00.00000E+0 -#Ni3O4(s) -#Ni3O4 = 3.000Ni+2 - 6.000H+ + 3.000H2O + 0.500O2 - # log_k - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: -819.308 #kJ/mol - # -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 +Ni3O4(s) +Ni3O4 = +3.000Ni+2 -8.000H+ -2.000e- +4.000H2O + log_k +65.50 + delta_h -489.045 #kJ/mol +# Enthalpy of formation: -819.308 kJ/mol + -analytic -20.17701E+0 00.00000E+0 25.54460E+3 00.00000E+0 00.00000E+0 Ni5As2(cr) -Ni5As2 = 5.000Ni+2 - 4.000H+ + 2.000AsO4-3 + 2.000H2O - 5.000O2 - log_k 323.170 - delta_h -2317.670 #kJ/mol - # Enthalpy of formation: -244.66 #kJ/mol #05GAM/BUG - -analytic -8.28678E+1 0E+0 1.2106E+5 0E+0 0E+0 +Ni5As2 = +5.000Ni+2 +16.000H+ +20.000e- +2.000AsO4-3 -8.000H2O + log_k -106.73 + delta_h +479.960 #kJ/mol +# Enthalpy of formation: -244.660 kJ/mol 05GAM/BUG + -analytic -22.64462E+0 00.00000E+0 -25.07006E+3 00.00000E+0 00.00000E+0 NiAs(cr) -NiAs = 1.000Ni+2 + 1.000H+ + 1.000AsO4-3 - 0.500H2O - 1.750O2 - log_k 94.225 - delta_h -708.183 #kJ/mol - # Enthalpy of formation: -70.82 #kJ/mol #05GAM/BUG - -analytic -2.98431E+1 0E+0 3.69909E+4 0E+0 0E+0 +NiAs = +1.000Ni+2 +8.000H+ +7.000e- +1.000AsO4-3 -4.000H2O + log_k -56.24 + delta_h +270.988 #kJ/mol +# Enthalpy of formation: -70.820 kJ/mol 05GAM/BUG + -analytic -87.64940E-1 00.00000E+0 -14.15469E+3 00.00000E+0 00.00000E+0 NiBr2(s) -NiBr2 = 1.000Ni+2 + 2.000Br- - log_k 10.170 - delta_h -84.332 #kJ/mol - # Enthalpy of formation: -213.5 #kJ/mol #05GAM/BUG - -analytic -4.60431E+0 0E+0 4.40496E+3 0E+0 0E+0 +NiBr2 = +1.000Ni+2 +2.000Br- + log_k +10.17 + delta_h -84.332 #kJ/mol +# Enthalpy of formation: -213.500 kJ/mol 05GAM/BUG + -analytic -46.04332E-1 00.00000E+0 44.04967E+2 00.00000E+0 00.00000E+0 NiCl2(s) -NiCl2 = 1.000Ni+2 + 2.000Cl- - log_k 8.670 - delta_h -84.272 #kJ/mol - # Enthalpy of formation: -304.9 #kJ/mol #05GAM/BUG - -analytic -6.0938E+0 0E+0 4.40183E+3 0E+0 0E+0 +NiCl2 = +1.000Ni+2 +2.000Cl- + log_k +8.67 + delta_h -84.272 #kJ/mol +# Enthalpy of formation: -304.900 kJ/mol 05GAM/BUG + -analytic -60.93821E-1 00.00000E+0 44.01833E+2 00.00000E+0 00.00000E+0 NiCl2:2H2O(s) -NiCl2:2H2O = 1.000Ni+2 + 2.000Cl- + 2.000H2O - log_k 4.920 - delta_h -47.461 #kJ/mol - # Enthalpy of formation: -913.371 #kJ/mol - -analytic -3.3948E+0 0E+0 2.47906E+3 0E+0 0E+0 +NiCl2:2H2O = +1.000Ni+2 +2.000Cl- +2.000H2O + log_k +4.92 + delta_h -47.458 #kJ/mol +# Enthalpy of formation: -913.372 kJ/mol + -analytic -33.94285E-1 00.00000E+0 24.78904E+2 00.00000E+0 00.00000E+0 NiCl2:4H2O(s) -NiCl2:4H2O = 1.000Ni+2 + 2.000Cl- + 4.000H2O - log_k 3.820 - delta_h -18.444 #kJ/mol #05GAM/BUG - # Enthalpy of formation: -1514.048 #kJ/mol - -analytic 5.88755E-1 0E+0 9.63396E+2 0E+0 0E+0 +NiCl2:4H2O = +1.000Ni+2 +2.000Cl- +4.000H2O + log_k +3.82 + delta_h -18.444 #kJ/mol 05GAM/BUG +# Enthalpy of formation: -1514.048 kJ/mol + -analytic 58.87499E-2 00.00000E+0 96.33972E+1 00.00000E+0 00.00000E+0 NiCl2:6H2O(s) -NiCl2:6H2O = 1.000Ni+2 + 2.000Cl- + 6.000H2O - log_k 3.040 - delta_h 0.548 #kJ/mol - # Enthalpy of formation: -2104.7 #kJ/mol #05GAM/BUG - -analytic 3.13601E+0 0E+0 -2.8624E+1 0E+0 0E+0 +NiCl2:6H2O = +1.000Ni+2 +2.000Cl- +6.000H2O + log_k +3.04 + delta_h +0.548 #kJ/mol +# Enthalpy of formation: -2104.700 kJ/mol 05GAM/BUG + -analytic 31.36005E-1 00.00000E+0 -28.62403E+0 00.00000E+0 00.00000E+0 NiF2(s) -NiF2 = 1.000Ni+2 + 2.000F- - log_k -0.180 - delta_h -68.412 #kJ/mol - # Enthalpy of formation: -657.3 #kJ/mol #05GAM/BUG - -analytic -1.21653E+1 0E+0 3.5734E+3 0E+0 0E+0 +NiF2 = +1.000Ni+2 +2.000F- + log_k -0.18 + delta_h -68.412 #kJ/mol +# Enthalpy of formation: -657.300 kJ/mol 05GAM/BUG + -analytic -12.16527E+0 00.00000E+0 35.73408E+2 00.00000E+0 00.00000E+0 NiI2(s) -NiI2 = 1.000Ni+2 + 2.000I- - log_k 9.610 - delta_h -72.152 #kJ/mol - # Enthalpy of formation: -96.42 #kJ/mol #05GAM/BUG - -analytic -3.03047E+0 0E+0 3.76876E+3 0E+0 0E+0 +NiI2 = +1.000Ni+2 +2.000I- + log_k +9.61 + delta_h -72.152 #kJ/mol +# Enthalpy of formation: -96.420 kJ/mol 05GAM/BUG + -analytic -30.30488E-1 00.00000E+0 37.68761E+2 00.00000E+0 00.00000E+0 NiSe2(cr) -NiSe2 = 1.000Ni+2 + 2.000HSe- - 1.000H2O + 0.500O2 - log_k -69.890 - delta_h 368.851 #kJ/mol - # Enthalpy of formation: -115.5 #kJ/mol #05OLI/NOL - -analytic -5.27017E+0 0E+0 -1.92664E+4 0E+0 0E+0 - -Nontronite-Ca -Ca0.17Fe1.67Al0.67Si3.66O10(OH)2 = 0.170Ca+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O - log_k -2.830 - delta_h -145.927 #kJ/mol - # Enthalpy of formation: -4982.32 #kJ/mol #15BLA/VIE - -analytic -2.83953E+1 0E+0 7.62229E+3 0E+0 0E+0 - -Nontronite-K -K0.34Fe1.67Al0.67Si3.66O10(OH)2 = 0.340K+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O - log_k -4.000 - delta_h -127.394 #kJ/mol - # Enthalpy of formation: -4994.27 #kJ/mol #15BLA/VIE - -analytic -2.63184E+1 0E+0 6.65424E+3 0E+0 0E+0 - -Nontronite-Mg -Mg0.17Fe1.67Al0.67Si3.66O10(OH)2 = 0.170Mg+2 + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O - log_k -3.370 - delta_h -147.107 #kJ/mol - # Enthalpy of formation: -4968.22 #kJ/mol #15BLA/VIE - -analytic -2.9142E+1 0E+0 7.68392E+3 0E+0 0E+0 - -Nontronite-Na -Na0.34Fe1.67Al0.67Si3.66O10(OH)2 = 0.340Na+ + 1.670Fe+3 + 0.670Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O - log_k -3.500 - delta_h -136.012 #kJ/mol - # Enthalpy of formation: -4981.64 #kJ/mol #15BLA/VIE - -analytic -2.73282E+1 0E+0 7.10439E+3 0E+0 0E+0 +NiSe2 = +1.000Ni+2 -2.000H+ -2.000e- +2.000HSe- + log_k -26.90 + delta_h +89.088 #kJ/mol +# Enthalpy of formation: -115.500 kJ/mol 05OLI/NOL + -analytic -11.29245E+0 00.00000E+0 -46.53390E+2 00.00000E+0 00.00000E+0 Nontronite_Nau-2 -Ca0.247K0.02(Si3.458Al0.542)(Fe1.688Al0.276Mg0.068)O10(OH)2 = 0.247Ca+2 + 0.068Mg+2 + 0.020K+ + 1.688Fe+3 + 0.818Al+3 + 3.458H4(SiO4) - 1.832H2O - 8.168H+ - log_k 1.350 - delta_h -187.521 #kJ/mol - # Enthalpy of formation: -5035.69 #kJ/mol #13GAI/BLA - -analytic -3.15022E+1 0E+0 9.79489E+3 0E+0 0E+0 +Ca0.247K0.02(Si3.458Al0.542)(Fe1.688Al0.276Mg0.068)O10(OH)2 = +0.247Ca+2 +0.068Mg+2 +0.020K+ +1.688Fe+3 +0.818Al+3 -8.168H+ +3.458H4(SiO4) -1.832H2O + log_k +1.30 + delta_h -189.304 #kJ/mol +# Enthalpy of formation: -5035.690 kJ/mol 13GAI/BLA + -analytic -31.86464E+0 00.00000E+0 98.88037E+2 00.00000E+0 00.00000E+0 + -Vm 136.380 -Np(CO3)(OH)(s) -Np(CO3)(OH) = 1.000Np+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O - log_k -6.060 #Estimated by correlation with An(III) in function of ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.06E+0 0E+0 0E+0 0E+0 0E+0 +Nontronite-Ca +Ca0.17Fe1.67Al0.67Si3.66O10(OH)2 = +0.170Ca+2 +1.670Fe+3 +0.670Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k -2.86 + delta_h -147.690 #kJ/mol +# Enthalpy of formation: -4982.320 kJ/mol 15BLA/VIE + -analytic -28.73418E+0 00.00000E+0 77.14386E+2 00.00000E+0 00.00000E+0 + -Vm 133.740 -Np(HPO4)2(s) -Np(HPO4)2 = 1.000Np+4 - 2.000H+ + 2.000H2(PO4)- - log_k -16.060 #Estimated by correlation with An(III) in function of ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.606E+1 0E+0 0E+0 0E+0 0E+0 +Nontronite-K +K0.34Fe1.67Al0.67Si3.66O10(OH)2 = +0.340K+ +1.670Fe+3 +0.670Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k -4.03 + delta_h -129.158 #kJ/mol +# Enthalpy of formation: -4994.270 kJ/mol 15BLA/VIE + -analytic -26.65751E+0 00.00000E+0 67.46392E+2 00.00000E+0 00.00000E+0 + -Vm 132.850 -Np(OH)3(s) -Np(OH)3 = 1.000Np+3 - 3.000H+ + 3.000H2O - log_k 18.000 #80ALL/KIP - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.8E+1 0E+0 0E+0 0E+0 0E+0 +Nontronite-Mg +Mg0.17Fe1.67Al0.67Si3.66O10(OH)2 = +0.170Mg+2 +1.670Fe+3 +0.670Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k -3.41 + delta_h -148.870 #kJ/mol +# Enthalpy of formation: -4968.220 kJ/mol 15BLA/VIE + -analytic -29.49090E+0 00.00000E+0 77.76022E+2 00.00000E+0 00.00000E+0 + -Vm 129.740 + +Nontronite-Na +Na0.34Fe1.67Al0.67Si3.66O10(OH)2 = +0.340Na+ +1.670Fe+3 +0.670Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k -3.53 + delta_h -137.776 #kJ/mol +# Enthalpy of formation: -4981.640 kJ/mol 15BLA/VIE + -analytic -27.66732E+0 00.00000E+0 71.96542E+2 00.00000E+0 00.00000E+0 + -Vm 132.120 Np(cr) -Np = 1.000Np+3 + 1.500H2O - 3.000H+ - 0.750O2 - log_k 154.335 - delta_h -946.829 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #01LEM/FUG - -analytic -1.1542E+1 0E+0 4.94562E+4 0E+0 0E+0 +Np = +1.000Np+3 +3.000e- + log_k +89.85 + delta_h -527.184 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 01LEM/FUG + -analytic -25.08672E-1 00.00000E+0 27.53674E+3 00.00000E+0 00.00000E+0 + +Np(HPO4)2(s) +Np(HPO4)2 = +1.000Np+4 -2.000H+ +2.000H2(PO4)- + log_k -16.06 #Estimated by correlation with An(III) in function of ionic radii + -analytic -16.06000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +Np(OH)3(s) +Np(OH)3 = +1.000Np+3 -3.000H+ +3.000H2O + log_k +18.00 #80ALL/KIP + -analytic 18.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Np2O5(cr) -Np2O5 = 2.000NpO2+ - 2.000H+ + 1.000H2O - log_k 3.700 - delta_h -79.492 #kJ/mol - # Enthalpy of formation: -2162.7 #kJ/mol #01LEM/FUG - -analytic -1.02264E+1 0E+0 4.15215E+3 0E+0 0E+0 +Np2O5 = +2.000NpO2+ -2.000H+ +1.000H2O + log_k +3.07 + delta_h -79.492 #kJ/mol +# Enthalpy of formation: -2162.700 kJ/mol 01LEM/FUG + -analytic -10.85640E+0 00.00000E+0 41.52156E+2 00.00000E+0 00.00000E+0 -NpO2(CO3)(s) -NpO2(CO3) = 1.000NpO2+2 + 1.000CO3-2 - log_k -14.600 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.46E+1 0E+0 0E+0 0E+0 0E+0 +NpCO3OH(s) +Np(CO3)(OH) = +1.000Np+3 -1.000H+ +1.000CO3-2 +1.000H2O + log_k -6.35 #Estimated using the data for AmCO3OH(s) and the trend versus r identified for AnCO3OH·0.5H2O(s)(orthorhombic). + -analytic -63.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 -NpO2(CO3)2Na3(s) -NpO2(CO3)2Na3 = 3.000Na+ + 1.000NpO2+ + 2.000CO3-2 - log_k -14.220 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.422E+1 0E+0 0E+0 0E+0 0E+0 +NpO2(cr) +NpO2 = +1.000Np+4 -4.000H+ +2.000H2O + log_k -9.75 + delta_h -53.682 #kJ/mol +# Enthalpy of formation: -1074.000 kJ/mol 01LEM/FUG + -analytic -19.15468E+0 00.00000E+0 28.04006E+2 00.00000E+0 00.00000E+0 -NpO2(CO3)Na:3.5H2O(s) -NpO2(CO3)Na:3.5H2O = 1.000Na+ + 1.000NpO2+ + 1.000CO3-2 + 3.500H2O - log_k -11.000 #03GUI/FAN - delta_h 30.995 #kJ/mol - # Enthalpy of formation: -2925.151 #kJ/mol - -analytic -5.56992E+0 0E+0 -1.61898E+3 0E+0 0E+0 - -NpO2(NH4)4(CO3)3(s) -NpO2(NH4)4(CO3)3 = 1.000NpO2+2 + 4.000H+ + 3.000CO3-2 + 4.000NH3 - log_k -26.810 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.681E+1 0E+0 0E+0 0E+0 0E+0 - -NpO2(s) -NpO2 = 1.000Np+4 - 4.000H+ + 2.000H2O - log_k -9.750 - delta_h -53.682 #kJ/mol - # Enthalpy of formation: -1074 #kJ/mol #01LEM/FUG - -analytic -1.91547E+1 0E+0 2.804E+3 0E+0 0E+0 +NpO2(OH)2:H2O(cr) +NpO2(OH)2:H2O = +1.000NpO2+2 -2.000H+ +3.000H2O + log_k +5.47 #20GRE/GAO + -analytic 54.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 NpO2:2H2O(am) -NpO2:2H2O = 1.000Np+4 - 4.000H+ + 4.000H2O - log_k -0.700 #03GUI/FAN - delta_h -81.156 #kJ/mol - # Enthalpy of formation: -1618.186 #kJ/mol - -analytic -1.49179E+1 0E+0 4.23907E+3 0E+0 0E+0 +NpO2:2H2O = +1.000Np+4 -4.000H+ +4.000H2O + log_k -0.70 #03GUI/FAN + delta_h -81.154 #kJ/mol +# Enthalpy of formation: -1618.186 kJ/mol + -analytic -14.91757E+0 00.00000E+0 42.38969E+2 00.00000E+0 00.00000E+0 -NpO2OH(am,aged) -NpO2OH = 1.000NpO2+ - 1.000H+ + 1.000H2O - log_k 4.700 #01LEM/FUG - delta_h -41.111 #kJ/mol - # Enthalpy of formation: -1222.9 #kJ/mol #01LEM/FUG - -analytic -2.50233E+0 0E+0 2.14737E+3 0E+0 0E+0 +NpO2CO3(cr) +NpO2CO3 = +1.000NpO2+2 +1.000CO3-2 + log_k -14.83 #20GRE/GAO + -analytic -14.83000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 -NpO2OH(am,fresh) -NpO2OH = 1.000NpO2+ - 1.000H+ + 1.000H2O - log_k 5.300 #01LEM/FUG - delta_h -41.111 #kJ/mol - # Enthalpy of formation: -1222.9 #kJ/mol #01LEM/FUG - -analytic -1.90233E+0 0E+0 2.14737E+3 0E+0 0E+0 - -NpO3:H2O(cr) -NpO3:H2O = 1.000NpO2+2 - 2.000H+ + 2.000H2O - log_k 5.470 #01LEM/FUG - delta_h -52.240 #kJ/mol - # Enthalpy of formation: -1380.153 #kJ/mol - -analytic -3.68204E+0 0E+0 2.72868E+3 0E+0 0E+0 +NpO2OH(am) +NpO2OH = +1.000NpO2+ -1.000H+ +1.000H2O + log_k +5.30 #01LEM/FUG + delta_h -41.111 #kJ/mol +# Enthalpy of formation: -1222.900 kJ/mol 01LEM/FUG + -analytic -19.02338E-1 00.00000E+0 21.47377E+2 00.00000E+0 00.00000E+0 Okenite -CaSi2O5:2H2O = 1.000Ca+2 - 2.000H+ + 2.000H4(SiO4) - 1.000H2O - log_k 9.180 - delta_h -44.388 #kJ/mol - # Enthalpy of formation: -3135.17 #kJ/mol #10BLA/BOU1 - -analytic 1.40357E+0 0E+0 2.31854E+3 0E+0 0E+0 +CaSi2O5:2H2O = +1.000Ca+2 -2.000H+ +2.000H4(SiO4) -1.000H2O + log_k +9.18 + delta_h -44.388 #kJ/mol +# Enthalpy of formation: -3135.170 kJ/mol 10BLA/BOU1 + -analytic 14.03556E-1 00.00000E+0 23.18547E+2 00.00000E+0 00.00000E+0 + -Vm 94.770 -#Olivine -#Ni2(SiO4) = 2.000Ni+2 - 4.000H+ + 1.000H4(SiO4) - # log_k - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: -1396 #kJ/mol #05GAM/BUG - # -analytic 0E+0 0E+0 0E+0 0E+0 0E+0 +Olivine +Ni2(SiO4) = +2.000Ni+2 -4.000H+ +1.000H4(SiO4) + log_k +19.68 + delta_h -175.218 #kJ/mol +# Enthalpy of formation: -1396.000 kJ/mol 05GAM/BUG + -analytic -11.01688E+0 00.00000E+0 91.52274E+2 00.00000E+0 00.00000E+0 Orpiment -As2S3 = 9.000H+ + 3.000HS- + 2.000AsO4-3 - 6.000H2O - 1.000O2 - log_k -41.480 - delta_h -6.843 #kJ/mol - # Enthalpy of formation: -91.223 #kJ/mol - -analytic -4.26788E+1 0E+0 3.57434E+2 0E+0 0E+0 +As2S3 = +13.000H+ +4.000e- +3.000HS- +2.000AsO4-3 -8.000H2O + log_k -127.46 + delta_h +552.680 #kJ/mol +# Enthalpy of formation: -91.223 kJ/mol + -analytic -30.63462E+0 00.00000E+0 -28.86849E+3 00.00000E+0 00.00000E+0 P(cr) -P = 1.000H+ + 1.000H2(PO4)- - 1.500H2O - 1.250O2 - log_k 140.515 - delta_h -858.688 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #89COX/WAG - -analytic -9.92037E+0 0E+0 4.48523E+4 0E+0 0E+0 +P = +6.000H+ +5.000e- +1.000H2(PO4)- -4.000H2O + log_k +33.04 + delta_h -159.280 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic 51.35342E-1 00.00000E+0 83.19774E+2 00.00000E+0 00.00000E+0 Pa(cr) -Pa = 1.000Pa+4 + 2.000H2O - 4.000H+ - 1.000O2 - log_k 184.730 - delta_h -1179.526 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #85BAR/PAR - -analytic -2.19138E+1 0E+0 6.16108E+4 0E+0 0E+0 +Pa = +4.000e- +1.000Pa+4 + log_k +98.75 + delta_h -620.000 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 85BAR/PAR + -analytic -98.69337E-1 00.00000E+0 32.38486E+3 00.00000E+0 00.00000E+0 Pa2O5(s) -Pa2O5 = - 2.000H+ + 2.000PaO2+ + 1.000H2O - log_k -4.000 #76BAE/MES - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4E+0 0E+0 0E+0 0E+0 0E+0 +Pa2O5 = -2.000H+ +2.000PaO2+ +1.000H2O + log_k -4.00 #76BAE/MES; Uncertainty to include available data. + -analytic -40.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 PaO2(s) -PaO2 = - 4.000H+ + 1.000Pa+4 + 2.000H2O - log_k 0.600 #76BAE/MES - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6E-1 0E+0 0E+0 0E+0 0E+0 +PaO2 = -4.000H+ +1.000Pa+4 +2.000H2O + log_k +0.60 #76BAE/MES + -analytic 60.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Paragonite -NaAl3Si3O10(OH)2 = 1.000Na+ + 3.000Al+3 - 10.000H+ + 3.000H4(SiO4) - log_k 16.800 - delta_h -301.622 #kJ/mol - # Enthalpy of formation: -5937.5 #kJ/mol #96ROU/HOV - -analytic -3.60418E+1 0E+0 1.57548E+4 0E+0 0E+0 +NaAl3Si3O10(OH)2 = +1.000Na+ +3.000Al+3 -10.000H+ +3.000H4(SiO4) + log_k +16.79 + delta_h -301.622 #kJ/mol +# Enthalpy of formation: -5937.500 kJ/mol 96ROU/HOV + -analytic -36.05191E+0 00.00000E+0 15.75481E+3 00.00000E+0 00.00000E+0 + -Vm 132.100 Paralaurionite -PbCl(OH) = 1.000Pb+2 - 1.000H+ + 1.000Cl- + 1.000H2O - log_k 0.620 #99LOT/OCH - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 6.2E-1 0E+0 0E+0 0E+0 0E+0 - -Pb(H2PO4)2(cr) -Pb(H2PO4)2 = 1.000Pb+2 + 2.000H2(PO4)- - log_k -9.840 #74NRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -9.84E+0 0E+0 0E+0 0E+0 0E+0 - -Pb(HPO4)(s) -Pb(HPO4) = 1.000Pb+2 - 1.000H+ + 1.000H2(PO4)- - log_k -4.250 #74NRI - delta_h 16.436 #kJ/mol - # Enthalpy of formation: -1318.116 #kJ/mol - -analytic -1.37054E+0 0E+0 -8.58511E+2 0E+0 0E+0 - -Pb(OH)2(s) -Pb(OH)2 = 1.000Pb+2 - 2.000H+ + 2.000H2O - log_k 13.510 - delta_h -56.140 #kJ/mol - # Enthalpy of formation: -514.6 #kJ/mol #52LAT - -analytic 3.67471E+0 0E+0 2.93239E+3 0E+0 0E+0 - -Pb(SeO3)(s) -Pb(SeO3) = 1.000Pb+2 + 1.000SeO3-2 - log_k -12.500 #05OLI/NOL - delta_h 25.840 #kJ/mol - # Enthalpy of formation: -532.08 #kJ/mol #05OLI/NOL - -analytic -7.97303E+0 0E+0 -1.34972E+3 0E+0 0E+0 - -Pb(SeO4)(s) -Pb(SeO4) = 1.000Pb+2 + 1.000SeO4-2 - log_k -6.900 #05OLI/NOL - delta_h 4.720 #kJ/mol #05OLI/NOL - # Enthalpy of formation: -607.3 #kJ/mol - -analytic -6.07309E+0 0E+0 -2.46542E+2 0E+0 0E+0 +PbCl(OH) = +1.000Pb+2 -1.000H+ +1.000Cl- +1.000H2O + log_k +0.62 #99LOT/OCH + -analytic 62.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Pb(cr) -Pb = 1.000Pb+2 + 1.000H2O - 2.000H+ - 0.500O2 - log_k 47.240 - delta_h -278.843 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #89COX/WAG - -analytic -1.61112E+0 0E+0 1.4565E+4 0E+0 0E+0 +Pb = +1.000Pb+2 +2.000e- + log_k +4.25 + delta_h +0.920 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic 44.11177E-1 00.00000E+0 -48.05495E+0 00.00000E+0 00.00000E+0 + +Pb(H2PO4)2(cr) +Pb(H2PO4)2 = +1.000Pb+2 +2.000H2(PO4)- + log_k -9.84 #74NRI + -analytic -98.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +Pb(HPO4)(s) +Pb(HPO4) = +1.000Pb+2 -1.000H+ +1.000H2(PO4)- + log_k -4.25 #74NRI + delta_h +16.436 #kJ/mol +# Enthalpy of formation: -1318.115 kJ/mol + -analytic -13.70536E-1 00.00000E+0 -85.85121E+1 00.00000E+0 00.00000E+0 + +Pb(OH)2(s) +Pb(OH)2 = +1.000Pb+2 -2.000H+ +2.000H2O + log_k +13.51 + delta_h -56.140 #kJ/mol +# Enthalpy of formation: -514.600 kJ/mol 52LAT; Uncertainty to cover available data. + -analytic 36.74694E-1 00.00000E+0 29.32396E+2 00.00000E+0 00.00000E+0 + +Pb(Ox)(cr) +Pb(Ox) = +1.000Pb+2 +1.000Ox-2 + log_k -11.13 #13XIO/KIR + -analytic -11.13000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +Pb(SeO3)(s) +Pb(SeO3) = +1.000Pb+2 +1.000SeO3-2 + log_k -12.50 #05OLI/NOL + delta_h +25.840 #kJ/mol +# Enthalpy of formation: -532.080 kJ/mol 05OLI/NOL + -analytic -79.73026E-1 00.00000E+0 -13.49717E+2 00.00000E+0 00.00000E+0 + +Pb(SeO4)(s) +Pb(SeO4) = +1.000Pb+2 +1.000SeO4-2 + log_k -6.90 #05OLI/NOL + delta_h +4.720 #kJ/mol 05OLI/NOL +# Enthalpy of formation: -607.300 kJ/mol + -analytic -60.73091E-1 00.00000E+0 -24.65428E+1 00.00000E+0 00.00000E+0 Pb2(SiO4)(s) -Pb2(SiO4) = 2.000Pb+2 - 4.000H+ + 1.000H4(SiO4) - log_k 15.890 - delta_h -81.474 #kJ/mol - # Enthalpy of formation: -1377.88 #kJ/mol #98CHA - -analytic 1.61639E+0 0E+0 4.25568E+3 0E+0 0E+0 +Pb2(SiO4) = +2.000Pb+2 -4.000H+ +1.000H4(SiO4) + log_k +15.89 + delta_h -81.474 #kJ/mol +# Enthalpy of formation: -1377.880 kJ/mol 98CHA + -analytic 16.16368E-1 00.00000E+0 42.55683E+2 00.00000E+0 00.00000E+0 Pb3(AsO4)2(s) -Pb3(AsO4)2 = 3.000Pb+2 + 2.000AsO4-3 - log_k -35.400 #74NAU/RYZ - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.54E+1 0E+0 0E+0 0E+0 0E+0 +Pb3(AsO4)2 = +3.000Pb+2 +2.000AsO4-3 + log_k -35.40 #74NAU/RYZ + -analytic -35.40000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Pb3(PO4)2(s) -Pb3(PO4)2 = 3.000Pb+2 - 4.000H+ + 2.000H2(PO4)- - log_k -5.260 #74NRI - delta_h -3.548 #kJ/mol - # Enthalpy of formation: -2598.892 #kJ/mol - -analytic -5.88158E+0 0E+0 1.85325E+2 0E+0 0E+0 +Pb3(PO4)2 = +3.000Pb+2 -4.000H+ +2.000H2(PO4)- + log_k -5.26 #74NRI + delta_h -3.548 #kJ/mol +# Enthalpy of formation: -2598.892 kJ/mol + -analytic -58.81583E-1 00.00000E+0 18.53249E+1 00.00000E+0 00.00000E+0 Pb4O(PO4)2(cr) -Pb4O(PO4)2 = 4.000Pb+2 - 6.000H+ + 2.000H2(PO4)- + 1.000H2O - log_k 2.240 #74NRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.24E+0 0E+0 0E+0 0E+0 0E+0 +Pb4O(PO4)2 = +4.000Pb+2 -6.000H+ +2.000H2(PO4)- +1.000H2O + log_k +2.24 #74NRI + -analytic 22.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 PbB2O4(s) -PbB2O4 = 1.000Pb+2 + 2.000B(OH)4- - 4.000H2O - log_k -10.870 #91BAL/NOR - delta_h 2.761 #kJ/mol #91BAL/NOR - # Enthalpy of formation: -1548.753 #kJ/mol - -analytic -1.03863E+1 0E+0 -1.44217E+2 0E+0 0E+0 +PbB2O4 = +1.000Pb+2 +2.000B(OH)4- -4.000H2O + log_k -10.87 #91BAL/NOR + delta_h +2.761 #kJ/mol 91BAL/NOR +# Enthalpy of formation: -1548.753 kJ/mol + -analytic -10.38629E+0 00.00000E+0 -14.42171E+1 00.00000E+0 00.00000E+0 PbF2(s) -PbF2 = 1.000Pb+2 + 2.000F- - log_k -7.520 #99LOT/OCH - delta_h 6.530 #kJ/mol - # Enthalpy of formation: -676.31 #kJ/mol - -analytic -6.37599E+0 0E+0 -3.41085E+2 0E+0 0E+0 +PbF2 = +1.000Pb+2 +2.000F- + log_k -7.52 #99LOT/OCH + delta_h +6.530 #kJ/mol +# Enthalpy of formation: -676.309 kJ/mol + -analytic -63.75993E-1 00.00000E+0 -34.10857E+1 00.00000E+0 00.00000E+0 PbI2(cr) -PbI2 = 1.000Pb+2 + 2.000I- - log_k -8.050 - delta_h 62.801 #kJ/mol - # Enthalpy of formation: -175.441 #kJ/mol - -analytic 2.95225E+0 0E+0 -3.28032E+3 0E+0 0E+0 +PbI2 = +1.000Pb+2 +2.000I- + log_k -8.05 + delta_h +62.816 #kJ/mol +# Enthalpy of formation: -175.456 kJ/mol + -analytic 29.54891E-1 00.00000E+0 -32.81108E+2 00.00000E+0 00.00000E+0 PbMoO4(s) -PbMoO4 = 1.000Pb+2 + 1.000MoO4-2 - log_k -15.800 - delta_h 55.795 #kJ/mol - # Enthalpy of formation: -1051.875 #kJ/mol - -analytic -6.02515E+0 0E+0 -2.91437E+3 0E+0 0E+0 +PbMoO4 = +1.000Pb+2 +1.000MoO4-2 + log_k -15.80 + delta_h +55.795 #kJ/mol +# Enthalpy of formation: -1051.875 kJ/mol + -analytic -60.25136E-1 00.00000E+0 -29.14376E+2 00.00000E+0 00.00000E+0 PbSiO3(Glass) -PbSiO3 = 1.000Pb+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O - log_k 6.600 - delta_h -36.814 #kJ/mol - # Enthalpy of formation: -1137.63 #kJ/mol #74NAU/RYZ - -analytic 1.50474E-1 0E+0 1.92293E+3 0E+0 0E+0 - -Pd(OH)2(s) -Pd(OH)2 = - 2.000H+ + 1.000Pd+2 + 2.000H2O - log_k -1.610 #70NAB/KAL - delta_h 13.223 #kJ/mol - # Enthalpy of formation: -395 #kJ/mol #82WAG/EVA - -analytic 7.06567E-1 0E+0 -6.90684E+2 0E+0 0E+0 +PbSiO3 = +1.000Pb+2 -2.000H+ +1.000H4(SiO4) -1.000H2O + log_k +6.60 + delta_h -36.814 #kJ/mol +# Enthalpy of formation: -1137.630 kJ/mol 74NAU/RYZ + -analytic 15.04641E-2 00.00000E+0 19.22929E+2 00.00000E+0 00.00000E+0 Pd(cr) -Pd = 1.000Pd+2 + 1.000H2O - 2.000H+ - 0.500O2 - log_k 9.960 #43TEM/WAT - delta_h -89.880 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol - -analytic -5.78628E+0 0E+0 4.69475E+3 0E+0 0E+0 +Pd = +1.000Pd+2 +2.000e- + log_k -33.03 + delta_h +189.889 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 79ROB/HEM in 98SAS/SHO + -analytic 23.71248E-2 00.00000E+0 -99.18593E+2 00.00000E+0 00.00000E+0 + +Pd(OH)2(am) +Pd(OH)2 = -2.000H+ +1.000Pd+2 +2.000H2O + log_k -3.58 #12RAI/YUI + delta_h +13.229 #kJ/mol +# Enthalpy of formation: -395.000 kJ/mol 82WAG/EVA + -analytic -12.62379E-1 00.00000E+0 -69.09988E+1 00.00000E+0 00.00000E+0 PdBr2(cr) -PdBr2 = 1.000Pd+2 + 2.000Br- - log_k -13.310 #89BAE/McK - delta_h 51.263 #kJ/mol - # Enthalpy of formation: -104.2 #kJ/mol #89BAE/McK - -analytic -4.32912E+0 0E+0 -2.67765E+3 0E+0 0E+0 +PdBr2 = +1.000Pd+2 +2.000Br- + log_k -13.31 #89BAE/McK + delta_h +51.269 #kJ/mol +# Enthalpy of formation: -104.200 kJ/mol 89BAE/McK + -analytic -43.28057E-1 00.00000E+0 -26.77966E+2 00.00000E+0 00.00000E+0 PdCl2(cr) -PdCl2 = 1.000Pd+2 + 2.000Cl- - log_k -9.200 - delta_h 54.423 #kJ/mol - # Enthalpy of formation: -198.7 #kJ/mol #82WAG/EVA - -analytic 3.34486E-1 0E+0 -2.84271E+3 0E+0 0E+0 +PdCl2 = +1.000Pd+2 +2.000Cl- + log_k -9.20 + delta_h +54.429 #kJ/mol +# Enthalpy of formation: -198.700 kJ/mol 82WAG/EVA + -analytic 33.55515E-2 00.00000E+0 -28.43025E+2 00.00000E+0 00.00000E+0 PdI2(cr) -PdI2 = 1.000Pd+2 + 2.000I- - log_k -25.870 - delta_h 139.923 #kJ/mol - # Enthalpy of formation: -63.6 #kJ/mol #89BAE/McK - -analytic -1.35658E+0 0E+0 -7.30868E+3 0E+0 0E+0 +PdI2 = +1.000Pd+2 +2.000I- + log_k -25.87 + delta_h +139.929 #kJ/mol +# Enthalpy of formation: -63.600 kJ/mol 89BAE/McK + -analytic -13.55492E-1 00.00000E+0 -73.09001E+2 00.00000E+0 00.00000E+0 PdO(s) -PdO = - 2.000H+ + 1.000Pd+2 + 1.000H2O - log_k -6.020 - delta_h -10.547 #kJ/mol - # Enthalpy of formation: -85.4 #kJ/mol #82WAG/EVA - -analytic -7.86775E+0 0E+0 5.50907E+2 0E+0 0E+0 +PdO = -2.000H+ +1.000Pd+2 +1.000H2O + log_k -6.02 + delta_h -10.541 #kJ/mol +# Enthalpy of formation: -85.400 kJ/mol 82WAG/EVA + -analytic -78.66704E-1 00.00000E+0 55.05948E+1 00.00000E+0 00.00000E+0 PdS(s) -PdS = - 1.000H+ + 1.000Pd+2 + 1.000HS- - log_k -46.860 - delta_h 244.293 #kJ/mol - # Enthalpy of formation: -70.71 #kJ/mol #74MIL - -analytic -4.06177E+0 0E+0 -1.27603E+4 0E+0 0E+0 +PdS = -1.000H+ +1.000Pd+2 +1.000HS- + log_k -46.86 + delta_h +244.299 #kJ/mol +# Enthalpy of formation: -70.710 kJ/mol 74MIL + -analytic -40.60652E-1 00.00000E+0 -12.76063E+3 00.00000E+0 00.00000E+0 PdSe(s) -PdSe = - 1.000H+ + 1.000Pd+2 + 1.000HSe- - log_k -49.110 - delta_h 254.463 #kJ/mol - # Enthalpy of formation: -50.28 #kJ/mol #74MIL - -analytic -4.53006E+0 0E+0 -1.32915E+4 0E+0 0E+0 +PdSe = -1.000H+ +1.000Pd+2 +1.000HSe- + log_k -49.11 + delta_h +254.469 #kJ/mol +# Enthalpy of formation: -50.280 kJ/mol 74MIL + -analytic -45.28945E-1 00.00000E+0 -13.29184E+3 00.00000E+0 00.00000E+0 Pentahydrite -MgSO4:5H2O = 1.000Mg+2 + 1.000SO4-2 + 5.000H2O - log_k -1.280 #80HAR/WEA - delta_h -14.187 #kJ/mol - # Enthalpy of formation: -2791.303 #kJ/mol - -analytic -3.76545E+0 0E+0 7.41038E+2 0E+0 0E+0 +MgSO4:5H2O = +1.000Mg+2 +1.000SO4-2 +5.000H2O + log_k -1.28 #80HAR/WEA + delta_h -14.187 #kJ/mol +# Enthalpy of formation: -2791.300 kJ/mol + -analytic -37.65456E-1 00.00000E+0 74.10386E+1 00.00000E+0 00.00000E+0 Periclase -MgO = 1.000Mg+2 - 2.000H+ + 1.000H2O - log_k 21.580 - delta_h -151.230 #kJ/mol - # Enthalpy of formation: -601.6 #kJ/mol #89COX/WAG - -analytic -4.91432E+0 0E+0 7.89928E+3 0E+0 0E+0 +MgO = +1.000Mg+2 -2.000H+ +1.000H2O + log_k +21.58 + delta_h -151.230 #kJ/mol +# Enthalpy of formation: -601.600 kJ/mol 89COX/WAG + -analytic -49.14359E-1 00.00000E+0 78.99293E+2 00.00000E+0 00.00000E+0 + -Vm 11.250 Phillipsite_Ca -Ca0.5AlSi3O8:3H2O = 0.500Ca+2 + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 1.000H2O - log_k 2.320 #09BLA - delta_h -83.630 #kJ/mol - # Enthalpy of formation: -4824.022 #kJ/mol - -analytic -1.23313E+1 0E+0 4.36829E+3 0E+0 0E+0 +Ca0.5AlSi3O8:3H2O = +0.500Ca+2 +1.000Al+3 -4.000H+ +3.000H4(SiO4) -1.000H2O + log_k +2.32 #09BLA + delta_h -83.633 #kJ/mol +# Enthalpy of formation: -4824.020 kJ/mol + -analytic -12.33187E+0 00.00000E+0 43.68456E+2 00.00000E+0 00.00000E+0 + -Vm 151.150 Phillipsite_K -KAlSi3O8:3H2O = 1.000K+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 1.000H2O - log_k 0.040 #09BLA - delta_h -46.433 #kJ/mol - # Enthalpy of formation: -4841.859 #kJ/mol - -analytic -8.0947E+0 0E+0 2.42536E+3 0E+0 0E+0 +KAlSi3O8:3H2O = +1.000K+ +1.000Al+3 -4.000H+ +3.000H4(SiO4) -1.000H2O + log_k +0.04 #09BLA + delta_h -46.436 #kJ/mol +# Enthalpy of formation: -4841.858 kJ/mol + -analytic -80.95238E-1 00.00000E+0 24.25521E+2 00.00000E+0 00.00000E+0 + -Vm 148.970 Phillipsite_Na -NaAlSi3O8:3H2O = 1.000Na+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 1.000H2O - log_k 1.450 #09BLA - delta_h -64.815 #kJ/mol - # Enthalpy of formation: -4811.677 #kJ/mol - -analytic -9.90508E+0 0E+0 3.38552E+3 0E+0 0E+0 +NaAlSi3O8:3H2O = +1.000Na+ +1.000Al+3 -4.000H+ +3.000H4(SiO4) -1.000H2O + log_k +1.45 #09BLA + delta_h -64.833 #kJ/mol +# Enthalpy of formation: -4811.661 kJ/mol + -analytic -99.08254E-1 00.00000E+0 33.86463E+2 00.00000E+0 00.00000E+0 + -Vm 149.690 Phlogopite_K -KMg3Si3AlO10(OH)2 = 3.000Mg+2 + 1.000K+ + 1.000Al+3 - 10.000H+ + 3.000H4(SiO4) - log_k 41.100 - delta_h -360.122 #kJ/mol - # Enthalpy of formation: -6215 #kJ/mol #92CIR/NAV - -analytic -2.19906E+1 0E+0 1.88105E+4 0E+0 0E+0 +KMg3Si3AlO10(OH)2 = +3.000Mg+2 +1.000K+ +1.000Al+3 -10.000H+ +3.000H4(SiO4) + log_k +41.08 + delta_h -360.122 #kJ/mol +# Enthalpy of formation: -6215.000 kJ/mol 92CIR/NAV + -analytic -22.01067E+0 00.00000E+0 18.81048E+3 00.00000E+0 00.00000E+0 + -Vm 149.650 Phlogopite_Na -NaMg3AlSi3O10(OH)2 = 3.000Mg+2 + 1.000Na+ + 1.000Al+3 - 10.000H+ + 3.000H4(SiO4) - log_k 44.200 - delta_h -391.182 #kJ/mol - # Enthalpy of formation: -6172.14 #kJ/mol #98HOL/POW - -analytic -2.4332E+1 0E+0 2.04328E+4 0E+0 0E+0 +NaMg3AlSi3O10(OH)2 = +3.000Mg+2 +1.000Na+ +1.000Al+3 -10.000H+ +3.000H4(SiO4) + log_k +44.18 + delta_h -391.182 #kJ/mol +# Enthalpy of formation: -6172.140 kJ/mol 98HOL/POW + -analytic -24.35214E+0 00.00000E+0 20.43286E+3 00.00000E+0 00.00000E+0 + -Vm 144.500 Phosgenite -Pb2(CO3)Cl2 = 2.000Pb+2 + 1.000CO3-2 + 2.000Cl- - log_k 19.900 #74NAU/RYZ - delta_h -163.291 #kJ/mol - # Enthalpy of formation: -844.259 #kJ/mol - -analytic -8.70731E+0 0E+0 8.52927E+3 0E+0 0E+0 +Pb2(CO3)Cl2 = +2.000Pb+2 +1.000CO3-2 +2.000Cl- + log_k +19.90 #74NAU/RYZ + delta_h -163.291 #kJ/mol +# Enthalpy of formation: -844.259 kJ/mol + -analytic -87.07355E-1 00.00000E+0 85.29283E+2 00.00000E+0 00.00000E+0 Picromerite -K2Mg(SO4)2:6H2O = 1.000Mg+2 + 2.000K+ + 2.000SO4-2 + 6.000H2O - log_k -4.330 #84HAR/MOL - delta_h 33.487 #kJ/mol - # Enthalpy of formation: -4538.427 #kJ/mol #74NAU/RYZ - -analytic 1.53666E+0 0E+0 -1.74915E+3 0E+0 0E+0 +K2Mg(SO4)2:6H2O = +1.000Mg+2 +2.000K+ +2.000SO4-2 +6.000H2O + log_k -4.33 #84HAR/MOL + delta_h +33.487 #kJ/mol +# Enthalpy of formation: -4538.427 kJ/mol 74NAU/RYZ + -analytic 15.36671E-1 00.00000E+0 -17.49148E+2 00.00000E+0 00.00000E+0 Pirssonite -Na2Ca(CO3)2:2H2O = 1.000Ca+2 + 2.000Na+ + 2.000CO3-2 + 2.000H2O - log_k -8.910 #99KON/KON - delta_h 9.580 #kJ/mol - # Enthalpy of formation: -2955.38 #kJ/mol - -analytic -7.23166E+0 0E+0 -5.00398E+2 0E+0 0E+0 +Na2Ca(CO3)2:2H2O = +1.000Ca+2 +2.000Na+ +2.000CO3-2 +2.000H2O + log_k -8.91 #99KON/KON + delta_h +9.579 #kJ/mol +# Enthalpy of formation: -2955.379 kJ/mol + -analytic -72.31831E-1 00.00000E+0 -50.03460E+1 00.00000E+0 00.00000E+0 Plattnerite -PbO2 = 1.000Pb+2 - 2.000H+ + 1.000H2O + 0.500O2 - log_k 6.610 - delta_h -16.507 #kJ/mol - # Enthalpy of formation: -274.47 #kJ/mol #98CHA - -analytic 3.7181E+0 0E+0 8.62219E+2 0E+0 0E+0 +PbO2 = +1.000Pb+2 -4.000H+ -2.000e- +2.000H2O + log_k +49.60 + delta_h -296.270 #kJ/mol +# Enthalpy of formation: -274.470 kJ/mol 98CHA + -analytic -23.04276E-1 00.00000E+0 15.47526E+3 00.00000E+0 00.00000E+0 Plumbogummite -PbAl3(PO4)2(OH)5:H2O = 1.000Pb+2 + 3.000Al+3 - 9.000H+ + 2.000H2(PO4)- + 6.000H2O - log_k 13.240 #74NRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.324E+1 0E+0 0E+0 0E+0 0E+0 +PbAl3(PO4)2(OH)5:H2O = +1.000Pb+2 +3.000Al+3 -9.000H+ +2.000H2(PO4)- +6.000H2O + log_k +13.24 #74NRI + -analytic 13.24000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Plumbonacrite -Pb10(CO3)6O(OH)6 = 10.000Pb+2 - 8.000H+ + 6.000CO3-2 + 7.000H2O - log_k -42.090 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.209E+1 0E+0 0E+0 0E+0 0E+0 +Pb10(CO3)6O(OH)6 = +10.000Pb+2 -8.000H+ +6.000CO3-2 +7.000H2O + log_k -42.09 + -analytic -42.09000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Polydymite -Ni3S4 = 3.000Ni+2 - 2.000H+ + 4.000HS- - 1.000H2O + 0.500O2 - log_k -82.260 - delta_h 375.879 #kJ/mol - # Enthalpy of formation: -326.352 #kJ/mol #74MIL - -analytic -1.64089E+1 0E+0 -1.96335E+4 0E+0 0E+0 +Ni3S4 = +3.000Ni+2 -4.000H+ -2.000e- +4.000HS- + log_k -39.27 + delta_h +96.116 #kJ/mol +# Enthalpy of formation: -326.352 kJ/mol 74MIL + -analytic -22.43120E+0 00.00000E+0 -50.20488E+2 00.00000E+0 00.00000E+0 Polyhalite -K2MgCa2(SO4)4:2H2O = 2.000Ca+2 + 1.000Mg+2 + 2.000K+ + 4.000SO4-2 + 2.000H2O - log_k -13.740 #84HAR/MOL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.374E+1 0E+0 0E+0 0E+0 0E+0 +K2MgCa2(SO4)4:2H2O = +2.000Ca+2 +1.000Mg+2 +2.000K+ +4.000SO4-2 +2.000H2O + log_k -13.74 #84HAR/MOL + -analytic -13.74000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Portlandite -Ca(OH)2 = 1.000Ca+2 - 2.000H+ + 2.000H2O - log_k 22.810 #10BLA/BOU1 - delta_h -130.078 #kJ/mol - # Enthalpy of formation: -984.582 #kJ/mol - -analytic 2.13461E-2 0E+0 6.79444E+3 0E+0 0E+0 - -Pu(CO3)(OH)(s) -Pu(CO3)(OH) = 1.000Pu+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O - log_k -5.740 #Estimated by correlation with An(III) in function of ionic radii - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.74E+0 0E+0 0E+0 0E+0 0E+0 - -Pu(HPO4)2(am,hyd) -Pu(HPO4)2 = 1.000Pu+4 - 2.000H+ + 2.000H2(PO4)- - log_k -16.030 #01LEM/FUG - delta_h -32.718 #kJ/mol - # Enthalpy of formation: -3112.377 #kJ/mol - -analytic -2.17619E+1 0E+0 1.70898E+3 0E+0 0E+0 - -Pu(OH)3(cr) -Pu(OH)3 = 1.000Pu+3 - 3.000H+ + 3.000H2O - log_k 15.800 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.58E+1 0E+0 0E+0 0E+0 0E+0 - -Pu(OH)4(am) -Pu(OH)4 = 1.000Pu+4 - 4.000H+ + 4.000H2O - log_k -0.800 #89LEM/GAR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -8E-1 0E+0 0E+0 0E+0 0E+0 - -Pu(PO4)(s,hyd) -Pu(PO4) = 1.000Pu+3 - 2.000H+ + 1.000H2(PO4)- - log_k -5.040 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.04E+0 0E+0 0E+0 0E+0 0E+0 +Ca(OH)2 = +1.000Ca+2 -2.000H+ +2.000H2O + log_k +22.81 #10BLA/BOU1 + delta_h -130.107 #kJ/mol +# Enthalpy of formation: -984.552 kJ/mol + -analytic 16.23204E-3 00.00000E+0 67.95962E+2 00.00000E+0 00.00000E+0 + -Vm 33.060 Pu(cr) -Pu = 1.000Pu+3 + 1.500H2O - 3.000H+ - 0.750O2 - log_k 165.915 - delta_h -1011.435 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #01LEM/FUG - -analytic -1.12805E+1 0E+0 5.28308E+4 0E+0 0E+0 +Pu = +1.000Pu+3 +3.000e- + log_k +101.43 + delta_h -591.790 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 01LEM/FUG + -analytic -22.47158E-1 00.00000E+0 30.91134E+3 00.00000E+0 00.00000E+0 + +Pu(HPO4)2(am,hyd) +Pu(HPO4)2 = +1.000Pu+4 -2.000H+ +2.000H2(PO4)- + log_k -16.03 #01LEM/FUG + delta_h -32.691 #kJ/mol +# Enthalpy of formation: -3112.403 kJ/mol + -analytic -21.75722E+0 00.00000E+0 17.07570E+2 00.00000E+0 00.00000E+0 + +Pu(OH)3(am) +Pu(OH)3 = +1.000Pu+3 -3.000H+ +3.000H2O + log_k +14.58 #20GRE/GAO + -analytic 14.58000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +Pu(PO4)(am) +Pu(PO4) = +1.000Pu+3 -2.000H+ +1.000H2(PO4)- + log_k -4.88 #20GRE/GAO + -analytic -48.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Pu2O3(s) -Pu2O3 = 2.000Pu+3 - 6.000H+ + 3.000H2O - log_k 50.630 - delta_h -385.070 #kJ/mol - # Enthalpy of formation: -1656 #kJ/mol #01LEM/FUG - -analytic -1.68313E+1 0E+0 2.01136E+4 0E+0 0E+0 +Pu2O3 = +2.000Pu+3 -6.000H+ +3.000H2O + log_k +50.63 + delta_h -385.070 #kJ/mol +# Enthalpy of formation: -1656.000 kJ/mol 01LEM/FUG + -analytic -16.83137E+0 00.00000E+0 20.11361E+3 00.00000E+0 00.00000E+0 PuAs(s) -PuAs = 1.000AsO4-3 + 1.000PuO2+2 - 0.500H2O + 1.000H+ - 2.750O2 - log_k 192.005 - delta_h -1293.893 #kJ/mol - # Enthalpy of formation: -240 #kJ/mol #01LEM/FUG - -analytic -3.46749E+1 0E+0 6.75846E+4 0E+0 0E+0 +PuAs = +1.000PuO2+2 +12.000H+ +11.000e- +1.000AsO4-3 -6.000H2O + log_k -44.42 + delta_h +244.804 #kJ/mol +# Enthalpy of formation: -240.000 kJ/mol 01LEM/FUG + -analytic -15.32180E-1 00.00000E+0 -12.78700E+3 00.00000E+0 00.00000E+0 + +PuCO3OH(s) +Pu(CO3)(OH) = +1.000Pu+3 -1.000H+ +1.000CO3-2 +1.000H2O + log_k -6.27 #Estimated using the data for AmCO3OH(s) and the trend versus r identified for AnCO3OH·0.5H2O(s)(orthorhombic). + -analytic -62.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 PuF4(s) -PuF4 = 1.000Pu+4 + 4.000F- - log_k -26.070 #01LEM/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.607E+1 0E+0 0E+0 0E+0 0E+0 +PuF4 = +1.000Pu+4 +4.000F- + log_k -26.07 #01LEM/FUG + -analytic -26.07000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 -PuO2(CO3)(s) -PuO2(CO3) = 1.000PuO2+2 + 1.000CO3-2 - log_k -14.650 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.465E+1 0E+0 0E+0 0E+0 0E+0 +PuO2(CO3)(cr) +PuO2(CO3) = +1.000PuO2+2 +1.000CO3-2 + log_k -14.82 #20GRE/GAO + -analytic -14.82000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 -PuO2(OH)(s) -PuO2(OH) = 1.000PuO2+ - 1.000H+ + 1.000H2O - log_k 5.000 #01LEM/FUG - delta_h -36.164 #kJ/mol - # Enthalpy of formation: -1159.793 #kJ/mol - -analytic -1.33565E+0 0E+0 1.88897E+3 0E+0 0E+0 +PuO2(coll) +PuO2 = +1.000Pu+4 -4.000H+ +2.000H2O + log_k +0.20 #07NEC/ALT3 + -analytic 20.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 -PuO2(OH)2:H2O(s) -PuO2(OH)2:H2O = 1.000PuO2+2 - 2.000H+ + 3.000H2O - log_k 5.500 #01LEM/FUG - delta_h -46.718 #kJ/mol - # Enthalpy of formation: -1632.808 #kJ/mol - -analytic -2.68463E+0 0E+0 2.44025E+3 0E+0 0E+0 +PuO2(cr) +PuO2 = +1.000Pu+4 -4.000H+ +2.000H2O + log_k -8.03 + delta_h -55.755 #kJ/mol +# Enthalpy of formation: -1055.800 kJ/mol 01LEM/FUG + -analytic -17.79786E+0 00.00000E+0 29.12286E+2 00.00000E+0 00.00000E+0 + +PuO2(OH)2:H2O(am) +PuO2(OH)2:H2O = +1.000PuO2+2 -2.000H+ +3.000H2O + log_k +5.17 #20GRE/GAO + delta_h -44.834 #kJ/mol +# Enthalpy of formation: -1634.691 kJ/mol + -analytic -26.84580E-1 00.00000E+0 23.41843E+2 00.00000E+0 00.00000E+0 PuO2(Ox):3H2O(s) -PuO2(Ox):3H2O = 1.000PuO2+2 + 1.000Ox-2 + 3.000H2O - log_k -10.000 #05HUM/AND - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1E+1 0E+0 0E+0 0E+0 0E+0 - -PuO2(coll,hyd) -PuO2 = 1.000Pu+4 - 4.000H+ + 2.000H2O - log_k 0.200 #07NEC/ALT3 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2E-1 0E+0 0E+0 0E+0 0E+0 - -PuO2(s) -PuO2 = 1.000Pu+4 - 4.000H+ + 2.000H2O - log_k -8.030 - delta_h -55.755 #kJ/mol - # Enthalpy of formation: -1055.8 #kJ/mol #01LEM/FUG - -analytic -1.77978E+1 0E+0 2.91228E+3 0E+0 0E+0 +PuO2(Ox):3H2O = +1.000PuO2+2 +1.000Ox-2 +3.000H2O + log_k -10.00 #05HUM/AND + -analytic -10.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 PuO2:2H2O(am) -PuO2:2H2O = 1.000Pu+4 - 4.000H+ + 4.000H2O - log_k -2.370 #03GUI/FAN - delta_h -58.548 #kJ/mol - # Enthalpy of formation: -1624.667 #kJ/mol - -analytic -1.26272E+1 0E+0 3.05817E+3 0E+0 0E+0 +PuO2:2H2O = +1.000Pu+4 -4.000H+ +4.000H2O + log_k -2.33 #03GUI/FAN + delta_h -58.774 #kJ/mol +# Enthalpy of formation: -1624.439 kJ/mol + -analytic -12.62676E+0 00.00000E+0 30.69980E+2 00.00000E+0 00.00000E+0 + +PuO2OH(am) +PuO2OH = +1.000PuO2+ -1.000H+ +1.000H2O + log_k +5.00 #01LEM/FUG + delta_h -36.164 #kJ/mol +# Enthalpy of formation: -1159.793 kJ/mol + -analytic -13.35661E-1 00.00000E+0 18.88977E+2 00.00000E+0 00.00000E+0 Pyrite -FeS2 = 1.000Fe+2 + 2.000HS- - 1.000H2O + 0.500O2 - log_k -58.780 - delta_h 324.813 #kJ/mol - # Enthalpy of formation: -167.65 #kJ/mol #76RAU in 04CHI - -analytic -1.87529E+0 0E+0 -1.69661E+4 0E+0 0E+0 +FeS2 = +1.000Fe+2 -2.000H+ -2.000e- +2.000HS- + log_k -16.82 + delta_h +50.735 #kJ/mol +# Enthalpy of formation: -173.630 kJ/mol 20LEM/PAL + -analytic -79.31610E-1 00.00000E+0 -26.50074E+2 00.00000E+0 00.00000E+0 + -Vm 23.940 Pyrochroite -Mn(OH)2 = 1.000Mn+2 - 2.000H+ + 2.000H2O - log_k 15.300 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.53E+1 0E+0 0E+0 0E+0 0E+0 +Mn(OH)2 = +1.000Mn+2 -2.000H+ +2.000H2O + log_k +15.30 #96FAL/REA + -analytic 15.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Pyromorphite -Pb5Cl(PO4)3 = 5.000Pb+2 - 6.000H+ + 1.000Cl- + 3.000H2(PO4)- - log_k -25.750 #74NRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.575E+1 0E+0 0E+0 0E+0 0E+0 +Pb5Cl(PO4)3 = +5.000Pb+2 -6.000H+ +1.000Cl- +3.000H2(PO4)- + log_k -25.75 #74NRI + -analytic -25.75000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Pyromorphite-Br -Pb5Br(PO4)3 = 5.000Pb+2 - 6.000H+ + 1.000Br- + 3.000H2(PO4)- - log_k -19.450 #74NRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.945E+1 0E+0 0E+0 0E+0 0E+0 +Pb5Br(PO4)3 = +5.000Pb+2 -6.000H+ +1.000Br- +3.000H2(PO4)- + log_k -19.45 #74NRI + -analytic -19.45000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Pyromorphite-F -Pb5F(PO4)3 = 5.000Pb+2 - 6.000H+ + 1.000F- + 3.000H2(PO4)- - log_k -13.100 #74NRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.31E+1 0E+0 0E+0 0E+0 0E+0 +Pb5F(PO4)3 = +5.000Pb+2 -6.000H+ +1.000F- +3.000H2(PO4)- + log_k -13.10 #74NRI + -analytic -13.10000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Pyromorphite-OH -Pb5(OH)(PO4)3 = 5.000Pb+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O - log_k -4.150 #74NRI - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -4.15E+0 0E+0 0E+0 0E+0 0E+0 +Pb5(OH)(PO4)3 = +5.000Pb+2 -7.000H+ +3.000H2(PO4)- +1.000H2O + log_k -4.15 #74NRI + -analytic -41.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Pyrophyllite -Al2Si4O10(OH)2 = 2.000Al+3 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O - log_k -0.420 - delta_h -138.256 #kJ/mol - # Enthalpy of formation: -5640 #kJ/mol #95ROB/HEM - -analytic -2.46414E+1 0E+0 7.2216E+3 0E+0 0E+0 +Al2Si4O10(OH)2 = +2.000Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k -0.44 + delta_h -138.256 #kJ/mol +# Enthalpy of formation: -5640.000 kJ/mol 95ROB/HEM + -analytic -24.66141E+0 00.00000E+0 72.21614E+2 00.00000E+0 00.00000E+0 + -Vm 128.100 Pyrrhotite -Fe0.87S = 0.870Fe+2 - 0.740H+ + 1.000HS- - 0.130H2O + 0.065O2 - log_k -11.179 - delta_h 38.819 #kJ/mol - # Enthalpy of formation: -97.5 #kJ/mol #95ROB/HEM - -analytic -4.37788E+0 0E+0 -2.02766E+3 0E+0 0E+0 +Fe0.87S = +0.870Fe+2 -1.000H+ -0.260e- +1.000HS- + log_k -5.32 + delta_h +0.673 #kJ/mol +# Enthalpy of formation: -95.530 kJ/mol 20LEM/PAL + -analytic -52.02095E-1 00.00000E+0 -35.15324E+0 00.00000E+0 00.00000E+0 + -Vm 18.200 Quartz -SiO2 = 1.000H4(SiO4) - 2.000H2O - log_k -3.740 - delta_h 21.166 #kJ/mol - # Enthalpy of formation: -910.7 #kJ/mol #82RIC/BOT - -analytic -3.18814E-2 0E+0 -1.10558E+3 0E+0 0E+0 +SiO2 = +1.000H4(SiO4) -2.000H2O + log_k -3.74 + delta_h +21.166 #kJ/mol +# Enthalpy of formation: -910.700 kJ/mol 82RIC/BOT + -analytic -31.87597E-3 00.00000E+0 -11.05577E+2 00.00000E+0 00.00000E+0 + -Vm 22.690 Ra(CO3)(s) -Ra(CO3) = 1.000Ra+2 + 1.000CO3-2 - log_k -8.300 #85LAN/RIE - delta_h 13.390 #kJ/mol - # Enthalpy of formation: -1216.646 #kJ/mol - -analytic -5.95418E+0 0E+0 -6.99407E+2 0E+0 0E+0 - -Ra(NO3)2(s) -Ra(NO3)2 = 1.000Ra+2 + 2.000NO3- - log_k -2.210 - delta_h 49.980 #kJ/mol - # Enthalpy of formation: -991.706 #kJ/mol - -analytic 6.54611E+0 0E+0 -2.61063E+3 0E+0 0E+0 - -Ra(OH)2(s) -Ra(OH)2 = - 2.000H+ + 1.000Ra+2 + 2.000H2O - log_k 30.990 - delta_h -149.763 #kJ/mol - # Enthalpy of formation: -949.923 #kJ/mol - -analytic 4.75269E+0 0E+0 7.82265E+3 0E+0 0E+0 - -Ra(SO4)(s) -Ra(SO4) = 1.000Ra+2 + 1.000SO4-2 - log_k -10.260 #99SCH, 85LAN/RIE - delta_h 38.910 #kJ/mol - # Enthalpy of formation: -1476.275 #kJ/mol - -analytic -3.44327E+0 0E+0 -2.03241E+3 0E+0 0E+0 +Ra(CO3) = +1.000Ra+2 +1.000CO3-2 + log_k -8.30 #85LAN/RIE; Uncertainty estimated by analogy with Sr(CO3)(s). + delta_h +13.640 #kJ/mol +# Enthalpy of formation: -1216.896 kJ/mol + -analytic -59.10375E-1 00.00000E+0 -71.24668E+1 00.00000E+0 00.00000E+0 Ra(cr) -Ra = 1.000Ra+2 + 1.000H2O - 2.000H+ - 0.500O2 - log_k 141.430 - delta_h -807.788 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #82WAG/EVA - -analytic -8.81751E-2 0E+0 4.21936E+4 0E+0 0E+0 +Ra = +1.000Ra+2 +2.000e- + log_k +98.44 + delta_h -528.025 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 82WAG/EVA + -analytic 59.33991E-1 00.00000E+0 27.58067E+3 00.00000E+0 00.00000E+0 + +Ra(NO3)2(s) +Ra(NO3)2 = +1.000Ra+2 +2.000NO3- + log_k -2.21 + delta_h +49.981 #kJ/mol +# Enthalpy of formation: -991.706 kJ/mol + -analytic 65.46295E-1 00.00000E+0 -26.10689E+2 00.00000E+0 00.00000E+0 + +Ra(OH)2(s) +Ra(OH)2 = -2.000H+ +1.000Ra+2 +2.000H2O + log_k +30.99 + delta_h -149.762 #kJ/mol +# Enthalpy of formation: -949.923 kJ/mol + -analytic 47.52824E-1 00.00000E+0 78.22614E+2 00.00000E+0 00.00000E+0 + +Ra(SO4)(s) +Ra(SO4) = +1.000Ra+2 +1.000SO4-2 + log_k -10.26 #99SCH, 85LAN/RIE + delta_h +39.014 #kJ/mol +# Enthalpy of formation: -1476.379 kJ/mol + -analytic -34.25041E-1 00.00000E+0 -20.37843E+2 00.00000E+0 00.00000E+0 RaCl2:2H2O(s) -RaCl2:2H2O = 1.000Ra+2 + 2.000Cl- + 2.000H2O - log_k -0.730 - delta_h 32.220 #kJ/mol - # Enthalpy of formation: -1466.065 #kJ/mol - -analytic 4.91469E+0 0E+0 -1.68297E+3 0E+0 0E+0 +RaCl2:2H2O = +1.000Ra+2 +2.000Cl- +2.000H2O + log_k -0.73 + delta_h +32.221 #kJ/mol +# Enthalpy of formation: -1466.065 kJ/mol + -analytic 49.14877E-1 00.00000E+0 -16.83020E+2 00.00000E+0 00.00000E+0 -Rb(s) -Rb = 1.000Rb+ + 0.500H2O - 1.000H+ - 0.250O2 - log_k 71.255 - delta_h -391.002 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG - -analytic 2.75458E+0 0E+0 2.04234E+4 0E+0 0E+0 +Rb(cr) +Rb = +1.000e- +1.000Rb+ + log_k +49.76 + delta_h -251.120 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 92GRE/FUG + -analytic 57.65664E-1 00.00000E+0 13.11691E+3 00.00000E+0 00.00000E+0 Rb2MoO4(s) -Rb2MoO4 = 1.000MoO4-2 + 2.000Rb+ - log_k 3.100 - delta_h -5.391 #kJ/mol - # Enthalpy of formation: -1493.849 #kJ/mol - -analytic 2.15554E+0 0E+0 2.81591E+2 0E+0 0E+0 +Rb2MoO4 = +1.000MoO4-2 +2.000Rb+ + log_k +3.10 + delta_h -5.315 #kJ/mol +# Enthalpy of formation: -1493.925 kJ/mol + -analytic 21.68852E-1 00.00000E+0 27.76218E+1 00.00000E+0 00.00000E+0 Realgar -AsS = 4.000H+ + 1.000HS- + 1.000AsO4-3 - 2.500H2O - 0.750O2 - log_k -2.575 - delta_h -109.359 #kJ/mol - # Enthalpy of formation: -71.406 #kJ/mol - -analytic -2.17338E+1 0E+0 5.71218E+3 0E+0 0E+0 +AsS = +7.000H+ +3.000e- +1.000HS- +1.000AsO4-3 -4.000H2O + log_k -67.06 + delta_h +310.285 #kJ/mol +# Enthalpy of formation: -71.406 kJ/mol + -analytic -12.70040E+0 00.00000E+0 -16.20731E+3 00.00000E+0 00.00000E+0 Rhodochrosite -Mn(CO3) = 1.000Mn+2 + 1.000CO3-2 - log_k -11.130 #92PEA/BER - delta_h -5.899 #kJ/mol - # Enthalpy of formation: -890.081 #kJ/mol - -analytic -1.21635E+1 0E+0 3.08126E+2 0E+0 0E+0 +Mn(CO3) = +1.000Mn+2 +1.000CO3-2 + log_k -11.13 #92PEA/BER + delta_h -5.899 #kJ/mol 92PEA/BER +# Enthalpy of formation: -890.131 kJ/mol + -analytic -12.16346E+0 00.00000E+0 30.81262E+1 00.00000E+0 00.00000E+0 Rhodochrosite(syn) -Mn(CO3) = 1.000Mn+2 + 1.000CO3-2 - log_k -10.520 - delta_h -6.792 #kJ/mol - # Enthalpy of formation: -889.188 #kJ/mol #92JOH - -analytic -1.17099E+1 0E+0 3.5477E+2 0E+0 0E+0 +Mn(CO3) = +1.000Mn+2 +1.000CO3-2 + log_k -10.49 + delta_h -6.842 #kJ/mol +# Enthalpy of formation: -889.188 kJ/mol 92JOH + -analytic -11.68867E+0 00.00000E+0 35.73825E+1 00.00000E+0 00.00000E+0 Ripidolite_Cca-2 -(Mg2.964Fe1.712Fe0.215Al1.116Ca0.011)(Si2.633Al1.367)O10(OH)8 = 0.011Ca+2 + 2.964Mg+2 + 0.215Fe+3 + 1.712Fe+2 + 2.483Al+3 - 17.468H+ + 2.633H4(SiO4) + 7.468H2O - log_k 61.350 - delta_h -633.385 #kJ/mol - # Enthalpy of formation: -8240.14 #kJ/mol #13BLA/GAI2 - -analytic -4.96141E+1 0E+0 3.3084E+4 0E+0 0E+0 +(Mg2.964Fe1.712Fe0.215Al1.116Ca0.011)(Si2.633Al1.367)O10(OH)8 = +0.011Ca+2 +2.964Mg+2 +0.215Fe+3 +1.712Fe+2 +2.483Al+3 -17.468H+ +2.633H4(SiO4) +7.468H2O + log_k +61.35 + delta_h -634.118 #kJ/mol +# Enthalpy of formation: -8240.140 kJ/mol 13BLA/GAI2 + -analytic -49.74270E+0 00.00000E+0 33.12229E+3 00.00000E+0 00.00000E+0 + -Vm 211.830 Romarchite -SnO = 1.000Sn+2 - 2.000H+ + 1.000H2O - log_k 1.590 - delta_h -11.207 #kJ/mol - # Enthalpy of formation: -284.24 #kJ/mol #12GAM/GAJ - -analytic -3.73379E-1 0E+0 5.85382E+2 0E+0 0E+0 +SnO = +1.000Sn+2 -2.000H+ +1.000H2O + log_k +1.59 + delta_h -11.207 #kJ/mol +# Enthalpy of formation: -284.240 kJ/mol 12GAM/GAJ + -analytic -37.33821E-2 00.00000E+0 58.53824E+1 00.00000E+0 00.00000E+0 Rutherfordine -(UO2)(CO3) = 1.000UO2+2 + 1.000CO3-2 - log_k -14.760 #03GUI/FAN - delta_h -2.929 #kJ/mol - # Enthalpy of formation: -1691.301 #kJ/mol - -analytic -1.52731E+1 0E+0 1.52992E+2 0E+0 0E+0 +(UO2)(CO3) = +1.000UO2+2 +1.000CO3-2 + log_k -14.76 #03GUI/FAN + delta_h -2.929 #kJ/mol +# Enthalpy of formation: -1691.302 kJ/mol + -analytic -15.27314E+0 00.00000E+0 15.29923E+1 00.00000E+0 00.00000E+0 S(cr) -S = 1.000H+ + 1.000HS- - 1.000H2O + 0.500O2 - log_k -45.130 - delta_h 263.463 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #89COX/WAG - -analytic 1.02667E+0 0E+0 -1.37616E+4 0E+0 0E+0 +S = -1.000H+ -2.000e- +1.000HS- + log_k -2.14 + delta_h -16.300 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic -49.95637E-1 00.00000E+0 85.14083E+1 00.00000E+0 00.00000E+0 Sacchite -MnCl2 = 1.000Mn+2 + 2.000Cl- - log_k 8.770 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.77E+0 0E+0 0E+0 0E+0 0E+0 +MnCl2 = +1.000Mn+2 +2.000Cl- + log_k +8.77 #96FAL/REA + -analytic 87.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Sanidine -KAlSi3O8 = 1.000K+ + 1.000Al+3 - 4.000H+ + 3.000H4(SiO4) - 4.000H2O - log_k 0.580 - delta_h -65.073 #kJ/mol - # Enthalpy of formation: -3965.73 #kJ/mol #99ARN/STE - -analytic -1.08203E+1 0E+0 3.39899E+3 0E+0 0E+0 - -Saponite-Ca -Ca0.17Mg3Al0.34Si3.66O10(OH)2 = 0.170Ca+2 + 3.000Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O - log_k 29.340 - delta_h -271.305 #kJ/mol - # Enthalpy of formation: -5998.44 #kJ/mol #15BLA/VIE - -analytic -1.81905E+1 0E+0 1.41712E+4 0E+0 0E+0 - -Saponite-FeCa -Ca0.17Mg2FeAl0.34Si3.66O10(OH)2 = 0.170Ca+2 + 2.000Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O - log_k 26.550 - delta_h -259.175 #kJ/mol - # Enthalpy of formation: -5633.57 #kJ/mol #15BLA/VIE - -analytic -1.88554E+1 0E+0 1.35376E+4 0E+0 0E+0 - -Saponite-FeK -K0.34Mg2FeAl0.34Si3.66O10(OH)2 = 2.000Mg+2 + 0.340K+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O - log_k 25.380 - delta_h -240.632 #kJ/mol - # Enthalpy of formation: -5645.53 #kJ/mol #15BLA/VIE - -analytic -1.67769E+1 0E+0 1.25691E+4 0E+0 0E+0 - -Saponite-FeMg -Mg0.17Mg2FeAl0.34Si3.66O10(OH)2 = 2.170Mg+2 + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O - log_k 26.000 - delta_h -260.345 #kJ/mol - # Enthalpy of formation: -5619.48 #kJ/mol #15BLA/VIE - -analytic -1.96104E+1 0E+0 1.35987E+4 0E+0 0E+0 - -Saponite-FeNa -Na0.34Mg2FeAl0.34Si3.66O10(OH)2 = 2.000Mg+2 + 0.340Na+ + 1.000Fe+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O - log_k 25.700 - delta_h -248.260 #kJ/mol - # Enthalpy of formation: -5633.89 #kJ/mol #15BLA/VIE - -analytic -1.77932E+1 0E+0 1.29675E+4 0E+0 0E+0 - -Saponite-K -K0.34Mg3Al0.34Si3.66O10(OH)2 = 3.000Mg+2 + 0.340K+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O - log_k 28.170 - delta_h -252.772 #kJ/mol - # Enthalpy of formation: -6010.39 #kJ/mol #15BLA/VIE - -analytic -1.61137E+1 0E+0 1.32032E+4 0E+0 0E+0 - -Saponite-Mg -Mg0.17Mg3Al0.34Si3.66O10(OH)2 = 3.170Mg+2 + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O - log_k 28.790 - delta_h -272.485 #kJ/mol - # Enthalpy of formation: -5984.34 #kJ/mol #15BLA/VIE - -analytic -1.89473E+1 0E+0 1.42329E+4 0E+0 0E+0 - -Saponite-Na -Na0.34Mg3Al0.34Si3.66O10(OH)2 = 3.000Mg+2 + 0.340Na+ + 0.340Al+3 - 7.360H+ + 3.660H4(SiO4) - 2.640H2O - log_k 28.670 - delta_h -261.390 #kJ/mol - # Enthalpy of formation: -5997.76 #kJ/mol #15BLA/VIE - -analytic -1.71235E+1 0E+0 1.36533E+4 0E+0 0E+0 +KAlSi3O8 = +1.000K+ +1.000Al+3 -4.000H+ +3.000H4(SiO4) -4.000H2O + log_k +0.58 + delta_h -65.072 #kJ/mol +# Enthalpy of formation: -3965.730 kJ/mol 99ARN/STE + -analytic -10.82013E+0 00.00000E+0 33.98947E+2 00.00000E+0 00.00000E+0 Saponite_SapCa -(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2 = 0.038Ca+2 + 2.949Mg+2 + 0.021K+ + 0.394Na+ + 0.034Fe+3 + 0.021Fe+2 + 0.397Al+3 - 7.724H+ + 3.569H4(SiO4) - 2.276H2O - log_k 31.470 - delta_h -285.499 #kJ/mol - # Enthalpy of formation: -5994.06 #kJ/mol #13GAI/BLA - -analytic -1.85472E+1 0E+0 1.49126E+4 0E+0 0E+0 +(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2 = +0.038Ca+2 +2.949Mg+2 +0.021K+ +0.394Na+ +0.034Fe+3 +0.021Fe+2 +0.397Al+3 -7.724H+ +3.569H4(SiO4) -2.276H2O + log_k +31.45 + delta_h -285.541 #kJ/mol +# Enthalpy of formation: -5994.060 kJ/mol 13GAI/BLA + -analytic -18.57464E+0 00.00000E+0 14.91485E+3 00.00000E+0 00.00000E+0 + -Vm 141.660 Saponite_SapCa(4.151H2O) -(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2:4.151H2O = 0.038Ca+2 + 2.949Mg+2 + 0.021K+ + 0.394Na+ + 0.034Fe+3 + 0.021Fe+2 + 0.397Al+3 - 7.724H+ + 3.569H4(SiO4) + 1.875H2O - log_k 28.300 - delta_h -255.590 #kJ/mol - # Enthalpy of formation: -7210.45 #kJ/mol #09GAI - -analytic -1.64774E+1 0E+0 1.33504E+4 0E+0 0E+0 +(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2:4.151H2O = +0.038Ca+2 +2.949Mg+2 +0.021K+ +0.394Na+ +0.034Fe+3 +0.021Fe+2 +0.397Al+3 -7.724H+ +3.569H4(SiO4) +1.875H2O + log_k +28.27 + delta_h -255.631 #kJ/mol +# Enthalpy of formation: -7210.450 kJ/mol 09GAI + -analytic -16.51463E+0 00.00000E+0 13.35254E+3 00.00000E+0 00.00000E+0 + -Vm 216.670 + +Saponite-Ca +Ca0.17Mg3Al0.34Si3.66O10(OH)2 = +0.170Ca+2 +3.000Mg+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k +29.34 + delta_h -271.305 #kJ/mol +# Enthalpy of formation: -5998.440 kJ/mol 15BLA/VIE + -analytic -18.19060E+0 00.00000E+0 14.17125E+3 00.00000E+0 00.00000E+0 + -Vm 142.570 + +Saponite-FeCa +Ca0.17Mg2FeAl0.34Si3.66O10(OH)2 = +0.170Ca+2 +2.000Mg+2 +1.000Fe+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k +24.48 + delta_h -259.470 #kJ/mol +# Enthalpy of formation: -5633.570 kJ/mol 15BLA/VIE + -analytic -20.97719E+0 00.00000E+0 13.55306E+3 00.00000E+0 00.00000E+0 + -Vm 145.150 + +Saponite-FeK +K0.34Mg2FeAl0.34Si3.66O10(OH)2 = +2.000Mg+2 +0.340K+ +1.000Fe+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k +25.40 + delta_h -240.927 #kJ/mol +# Enthalpy of formation: -5645.530 kJ/mol 15BLA/VIE + -analytic -16.80860E+0 00.00000E+0 12.58449E+3 00.00000E+0 00.00000E+0 + -Vm 144.270 + +Saponite-FeMg +Mg0.17Mg2FeAl0.34Si3.66O10(OH)2 = +2.170Mg+2 +1.000Fe+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k +26.03 + delta_h -260.640 #kJ/mol +# Enthalpy of formation: -5619.480 kJ/mol 15BLA/VIE + -analytic -19.63217E+0 00.00000E+0 13.61418E+3 00.00000E+0 00.00000E+0 + -Vm 141.160 + +Saponite-FeNa +Na0.34Mg2FeAl0.34Si3.66O10(OH)2 = +2.000Mg+2 +0.340Na+ +1.000Fe+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k +25.73 + delta_h -248.555 #kJ/mol +# Enthalpy of formation: -5633.890 kJ/mol 15BLA/VIE + -analytic -17.81497E+0 00.00000E+0 12.98293E+3 00.00000E+0 00.00000E+0 + -Vm 143.540 + +Saponite-K +K0.34Mg3Al0.34Si3.66O10(OH)2 = +3.000Mg+2 +0.340K+ +0.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k +28.17 + delta_h -252.772 #kJ/mol +# Enthalpy of formation: -6010.390 kJ/mol 15BLA/VIE + -analytic -16.11375E+0 00.00000E+0 13.20320E+3 00.00000E+0 00.00000E+0 + -Vm 141.690 + +Saponite-Mg +Mg0.17Mg3Al0.34Si3.66O10(OH)2 = +3.170Mg+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k +28.79 + delta_h -272.485 #kJ/mol +# Enthalpy of formation: -5984.340 kJ/mol 15BLA/VIE + -analytic -18.94732E+0 00.00000E+0 14.23288E+3 00.00000E+0 00.00000E+0 + -Vm 138.580 + +Saponite-Na +Na0.34Mg3Al0.34Si3.66O10(OH)2 = +3.000Mg+2 +0.340Na+ +0.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O + log_k +28.67 + delta_h -261.390 #kJ/mol +# Enthalpy of formation: -5997.760 kJ/mol 15BLA/VIE + -analytic -17.12356E+0 00.00000E+0 13.65335E+3 00.00000E+0 00.00000E+0 + -Vm 140.960 Sb(cr) -Sb = 1.000Sb(OH)3 - 1.500H2O - 0.750O2 - log_k 52.815 - delta_h -336.045 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol - -analytic -6.05738E+0 0E+0 1.75528E+4 0E+0 0E+0 +Sb = +3.000H+ +3.000e- +1.000Sb(OH)3 -3.000H2O + log_k -11.67 + delta_h +83.597 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 98KON/VAN + -analytic 29.75566E-1 00.00000E+0 -43.66575E+2 00.00000E+0 00.00000E+0 Sb2O5(s) -Sb2O5 = 2.000Sb(OH)5 - 5.000H2O - log_k -7.400 #48TOU/MOU in 76BAE/MES - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -7.4E+0 0E+0 0E+0 0E+0 0E+0 +Sb2O5 = +2.000Sb(OH)5 -5.000H2O + log_k -7.40 #48TOU/MOU in 76BAE/MES + -analytic -74.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 -Schoepite -UO3:2H2O = 1.000UO2+2 - 2.000H+ + 3.000H2O - log_k 5.960 #91SAN/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5.96E+0 0E+0 0E+0 0E+0 0E+0 - -Schoepite(des) -UO3:0.9H2O = 1.000UO2+2 - 2.000H+ + 1.900H2O - log_k 5.000 - delta_h -55.777 #kJ/mol - # Enthalpy of formation: -1506.3 #kJ/mol #92GRE/FUG - -analytic -4.7717E+0 0E+0 2.91343E+3 0E+0 0E+0 +Schwertmannite(cr) +Fe8O8(OH)6SO4 = +8.000Fe+3 -22.000H+ +1.000SO4-2 +14.000H2O + log_k +8.72 + -analytic 87.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Scolecite -CaAl2Si3O10:3H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 3.000H4(SiO4) + 1.000H2O - log_k 16.650 - delta_h -240.212 #kJ/mol - # Enthalpy of formation: -6049 #kJ/mol #83JOH/FLO - -analytic -2.54333E+1 0E+0 1.25471E+4 0E+0 0E+0 +CaAl2Si3O10:3H2O = +1.000Ca+2 +2.000Al+3 -8.000H+ +3.000H4(SiO4) +1.000H2O + log_k +16.63 + delta_h -240.212 #kJ/mol +# Enthalpy of formation: -6049.000 kJ/mol 83JOH/FLO + -analytic -25.45334E+0 00.00000E+0 12.54715E+3 00.00000E+0 00.00000E+0 + -Vm 172.300 Se(s) -Se = 1.000H+ + 1.000HSe- - 1.000H2O + 0.500O2 - log_k -50.610 - delta_h 294.063 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG - -analytic 9.07551E-1 0E+0 -1.536E+4 0E+0 0E+0 +Se = -1.000H+ -2.000e- +1.000HSe- + log_k -7.62 + delta_h +14.300 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 92GRE/FUG + -analytic -51.14748E-1 00.00000E+0 -74.69410E+1 00.00000E+0 00.00000E+0 Se3U(cr) -Se3U = 1.000UO2+2 + 1.000H+ + 3.000HSe- - 2.000H2O - log_k -18.270 - delta_h 47.560 #kJ/mol - # Enthalpy of formation: -452 #kJ/mol #92GRE/FUG - -analytic -9.93786E+0 0E+0 -2.48423E+3 0E+0 0E+0 +Se3U = +1.000UO2+2 +1.000H+ +3.000HSe- -2.000H2O + log_k -18.27 + delta_h +47.560 #kJ/mol +# Enthalpy of formation: -452.000 kJ/mol 92GRE/FUG + -analytic -99.37846E-1 00.00000E+0 -24.84232E+2 00.00000E+0 00.00000E+0 SeO3(cr) -SeO3 = 2.000H+ + 1.000SeO4-2 - 1.000H2O - log_k 20.360 - delta_h -154.570 #kJ/mol - # Enthalpy of formation: -163.1 #kJ/mol #05OLI/NOL - -analytic -6.71946E+0 0E+0 8.07374E+3 0E+0 0E+0 +SeO3 = +2.000H+ +1.000SeO4-2 -1.000H2O + log_k +20.36 + delta_h -154.570 #kJ/mol +# Enthalpy of formation: -163.100 kJ/mol 05OLI/NOL + -analytic -67.19502E-1 00.00000E+0 80.73753E+2 00.00000E+0 00.00000E+0 SeU(cr) -SeU = 1.000U+4 - 3.000H+ + 1.000HSe- + 1.000H2O - 0.500O2 - log_k 80.330 - delta_h -584.663 #kJ/mol - # Enthalpy of formation: -272 #kJ/mol #05OLI/NOL - -analytic -2.20984E+1 0E+0 3.0539E+4 0E+0 0E+0 +SeU = +1.000U+4 -1.000H+ +2.000e- +1.000HSe- + log_k +37.34 + delta_h -304.900 #kJ/mol +# Enthalpy of formation: -272.000 kJ/mol 05OLI/NOL + -analytic -16.07619E+0 00.00000E+0 15.92604E+3 00.00000E+0 00.00000E+0 Si(cr) -Si = 1.000H4(SiO4) - 2.000H2O - 1.000O2 - log_k 149.170 - delta_h -877.400 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #89COX/WAG - -analytic -4.54366E+0 0E+0 4.58297E+4 0E+0 0E+0 - -SiO2(am) -SiO2 = 1.000H4(SiO4) - 2.000H2O - log_k -2.710 #00GUN/ARN - delta_h 13.522 #kJ/mol - # Enthalpy of formation: -903.056 #kJ/mol - -analytic -3.41051E-1 0E+0 -7.06302E+2 0E+0 0E+0 +Si = +4.000H+ +4.000e- +1.000H4(SiO4) -4.000H2O + log_k +63.19 + delta_h -317.874 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic 75.00866E-1 00.00000E+0 16.60372E+3 00.00000E+0 00.00000E+0 Siderite -Fe(CO3) = 1.000Fe+2 + 1.000CO3-2 - log_k -10.800 #92BRU/WER - delta_h -12.012 #kJ/mol - # Enthalpy of formation: -753.218 #kJ/mol - -analytic -1.29044E+1 0E+0 6.2743E+2 0E+0 0E+0 +Fe(CO3) = +1.000Fe+2 +1.000CO3-2 + log_k -10.68 + delta_h -12.916 #kJ/mol +# Enthalpy of formation: -752.609 kJ/mol 13LEM/BER + -analytic -12.94279E+0 00.00000E+0 67.46497E+1 00.00000E+0 00.00000E+0 + -Vm 29.380 Siderophyllite -KFe2Al3Si2O10(OH)2 = 1.000K+ + 2.000Fe+2 + 3.000Al+3 - 14.000H+ + 2.000H4(SiO4) + 4.000H2O - log_k 40.570 - delta_h -484.778 #kJ/mol - # Enthalpy of formation: -5628.27 #kJ/mol #90HOL/POW - -analytic -4.43593E+1 0E+0 2.53217E+4 0E+0 0E+0 +KFe2Al3Si2O10(OH)2 = +1.000K+ +2.000Fe+2 +3.000Al+3 -14.000H+ +2.000H4(SiO4) +4.000H2O + log_k +40.60 + delta_h -485.368 #kJ/mol +# Enthalpy of formation: -5628.270 kJ/mol 90HOL/POW + -analytic -44.43282E+0 00.00000E+0 25.35254E+3 00.00000E+0 00.00000E+0 + -Vm 150.630 -Sm(OH)3(am) -Sm(OH)3 = 1.000Sm+3 - 3.000H+ + 3.000H2O - log_k 17.850 #98DIA/RAG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.785E+1 0E+0 0E+0 0E+0 0E+0 - -Sm(OH)3(s) -Sm(OH)3 = 1.000Sm+3 - 3.000H+ + 3.000H2O - log_k 16.130 #98DIA/RAG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.613E+1 0E+0 0E+0 0E+0 0E+0 +SiO2(am) +SiO2 = +1.000H4(SiO4) -2.000H2O + log_k -2.71 #00GUN/ARN + delta_h +13.522 #kJ/mol +# Enthalpy of formation: -903.057 kJ/mol + -analytic -34.10473E-2 00.00000E+0 -70.63033E+1 00.00000E+0 00.00000E+0 + -Vm 29.000 Sm(cr) -Sm = 1.000Sm+3 + 1.500H2O - 3.000H+ - 0.750O2 - log_k 181.105 - delta_h -1110.844 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #79ROB/HEM - -analytic -1.35061E+1 0E+0 5.80233E+4 0E+0 0E+0 +Sm = +1.000Sm+3 +3.000e- + log_k +116.62 + delta_h -691.198 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 79ROB/HEM + -analytic -44.72692E-1 00.00000E+0 36.10379E+3 00.00000E+0 00.00000E+0 + +Sm(OH)3(am) +Sm(OH)3 = +1.000Sm+3 -3.000H+ +3.000H2O + log_k +17.85 #98DIA/RAG + -analytic 17.85000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +Sm(OH)3(s) +Sm(OH)3 = +1.000Sm+3 -3.000H+ +3.000H2O + log_k +16.13 #98DIA/RAG + -analytic 16.13000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Sm2(CO3)3(s) -Sm2(CO3)3 = 2.000Sm+3 + 3.000CO3-2 - log_k -34.500 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.45E+1 0E+0 0E+0 0E+0 0E+0 +Sm2(CO3)3 = +2.000Sm+3 +3.000CO3-2 + log_k -34.50 #95SPA/BRU + -analytic -34.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Sm2(SO4)3(s) -Sm2(SO4)3 = 2.000Sm+3 + 3.000SO4-2 - log_k -9.800 #95SPA/BRU - delta_h -211.318 #kJ/mol - # Enthalpy of formation: -3899.1 #kJ/mol #82WAG/EVA - -analytic -4.68213E+1 0E+0 1.10379E+4 0E+0 0E+0 +Sm2(SO4)3 = +2.000Sm+3 +3.000SO4-2 + log_k -9.80 #95SPA/BRU + delta_h -211.316 #kJ/mol +# Enthalpy of formation: -3899.100 kJ/mol 82WAG/EVA + -analytic -46.82097E+0 00.00000E+0 11.03780E+3 00.00000E+0 00.00000E+0 Sm2O3(s) -Sm2O3 = 2.000Sm+3 - 6.000H+ + 3.000H2O - log_k 43.110 - delta_h -355.039 #kJ/mol - # Enthalpy of formation: -1884.849 #kJ/mol - -analytic -1.90901E+1 0E+0 1.8545E+4 0E+0 0E+0 +Sm2O3 = +2.000Sm+3 -6.000H+ +3.000H2O + log_k +43.11 + delta_h -355.036 #kJ/mol +# Enthalpy of formation: -1884.849 kJ/mol + -analytic -19.08964E+0 00.00000E+0 18.54482E+3 00.00000E+0 00.00000E+0 SmCl3:6H2O(s) -SmCl3:6H2O = 1.000Sm+3 + 3.000Cl- + 6.000H2O - log_k 4.800 #96FAL/REA - delta_h -38.311 #kJ/mol - # Enthalpy of formation: -2869.108 #kJ/mol - -analytic -1.91179E+0 0E+0 2.00112E+3 0E+0 0E+0 +SmCl3:6H2O = +1.000Sm+3 +3.000Cl- +6.000H2O + log_k +4.80 #96FAL/REA + delta_h -38.319 #kJ/mol +# Enthalpy of formation: -2869.096 kJ/mol + -analytic -19.13201E-1 00.00000E+0 20.01541E+2 00.00000E+0 00.00000E+0 -SmF3:0.5H2O(s) -SmF3:0.5H2O = 1.000Sm+3 + 3.000F- + 0.500H2O - log_k -17.500 #95SPA/BRU - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.75E+1 0E+0 0E+0 0E+0 0E+0 +SmCO3OH(cr) +SmOHCO3 = +1.000Sm+3 -1.000H+ +1.000CO3-2 +1.000H2O + log_k -10.23 + delta_h -38.858 #kJ/mol +# Enthalpy of formation: -1613.400 kJ/mol 05ROR/FUG + -analytic -17.03763E+0 00.00000E+0 20.29695E+2 00.00000E+0 00.00000E+0 -SmOHCO3(cr) -SmOHCO3 = 1.000Sm+3 - 1.000H+ + 1.000CO3-2 + 1.000H2O - log_k -10.230 - delta_h -38.859 #kJ/mol - # Enthalpy of formation: -1613.4 #kJ/mol #05ROR/FUG - -analytic -1.70378E+1 0E+0 2.02974E+3 0E+0 0E+0 +SmCO3OH:0.5H2O(s) +SmOHCO3:0.5H2O = +1.000Sm+3 -1.000H+ +1.000CO3-2 +1.500H2O + log_k -7.31 + delta_h -51.073 #kJ/mol +# Enthalpy of formation: -1744.100 kJ/mol 05ROR/FUG + -analytic -16.25761E+0 00.00000E+0 26.67729E+2 00.00000E+0 00.00000E+0 -SmOHCO3:0.5H2O(cr) -SmOHCO3:0.5H2O = 1.000Sm+3 - 1.000H+ + 1.000CO3-2 + 1.500H2O - log_k -7.310 - delta_h -51.074 #kJ/mol - # Enthalpy of formation: -1744.1 #kJ/mol #05ROR/FUG - -analytic -1.62578E+1 0E+0 2.66778E+3 0E+0 0E+0 - -SmPO4:H2O(am) -SmPO4:H2O = 1.000Sm+3 - 2.000H+ + 1.000H2(PO4)- + 1.000H2O - log_k -5.000 #05CET/WOO - delta_h -26.480 #kJ/mol - # Enthalpy of formation: -2253.149 #kJ/mol #05CET/WOO - -analytic -9.63909E+0 0E+0 1.38314E+3 0E+0 0E+0 - -SmPO4:H2O(cr) -SmPO4:H2O = 1.000Sm+3 - 2.000H+ + 1.000H2(PO4)- + 1.000H2O - log_k -6.670 #97LIU/BYR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.67E+0 0E+0 0E+0 0E+0 0E+0 - -SmectiteMX80 -Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.173Fe0.035)O10(OH)2 = 0.009Ca+2 + 0.214Mg+2 + 0.024K+ + 0.409Na+ + 0.173Fe+3 + 1.860Al+3 + 3.738H4(SiO4) + 0.035Fe+2 - 2.952H2O - 7.048H+ - log_k 5.270 - delta_h -184.029 #kJ/mol - # Enthalpy of formation: -5656.37 #kJ/mol #12GAI/BLA - -analytic -2.69704E+1 0E+0 9.61249E+3 0E+0 0E+0 +Smectite MX80 +Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.173Fe0.035)O10(OH)2 = +0.009Ca+2 +0.214Mg+2 +0.024K+ +0.409Na+ +0.173Fe+3 +0.035Fe+2 +1.860Al+3 -7.048H+ +3.738H4(SiO4) -2.952H2O + log_k +5.26 + delta_h -184.222 #kJ/mol +# Enthalpy of formation: -5656.370 kJ/mol 12GAI/BLA + -analytic -27.01431E+0 00.00000E+0 96.22585E+2 00.00000E+0 00.00000E+0 + -Vm 134.920 Smectite_MX80(3.989H2O) -(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:3.989H2O = 0.009Ca+2 + 0.214Mg+2 + 0.024K+ + 0.409Na+ + 0.173Fe+3 + 0.035Fe+2 + 1.860Al+3 - 7.048H+ + 3.738H4(SiO4) + 1.037H2O - log_k 1.780 - delta_h -157.245 #kJ/mol - # Enthalpy of formation: -6823.33 #kJ/mol #12GAI/BLA - -analytic -2.57681E+1 0E+0 8.21347E+3 0E+0 0E+0 +(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:3.989H2O = +0.009Ca+2 +0.214Mg+2 +0.024K+ +0.409Na+ +0.173Fe+3 +0.035Fe+2 +1.860Al+3 -7.048H+ +3.738H4(SiO4) +1.037H2O + log_k +1.75 + delta_h -157.438 #kJ/mol +# Enthalpy of formation: -6823.330 kJ/mol 12GAI/BLA + -analytic -25.83195E+0 00.00000E+0 82.23559E+2 00.00000E+0 00.00000E+0 + -Vm 207.000 Smectite_MX80(5.189H2O) -(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:5.189H2O = 0.009Ca+2 + 0.214Mg+2 + 0.024K+ + 0.409Na+ + 0.173Fe+3 + 0.035Fe+2 + 1.860Al+3 - 7.048H+ + 3.738H4(SiO4) + 2.237H2O - log_k 1.440 - delta_h -149.152 #kJ/mol - # Enthalpy of formation: -7174.42 #kJ/mol #12GAI/BLA - -analytic -2.46903E+1 0E+0 7.79074E+3 0E+0 0E+0 +(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:5.189H2O = +0.009Ca+2 +0.214Mg+2 +0.024K+ +0.409Na+ +0.173Fe+3 +0.035Fe+2 +1.860Al+3 -7.048H+ +3.738H4(SiO4) +2.237H2O + log_k +1.41 + delta_h -149.344 #kJ/mol +# Enthalpy of formation: -7174.420 kJ/mol 12GAI/BLA + -analytic -24.75395E+0 00.00000E+0 78.00780E+2 00.00000E+0 00.00000E+0 + -Vm 228.690 + +SmF3:0.5H2O(s) +SmF3:0.5H2O = +1.000Sm+3 +3.000F- +0.500H2O + log_k -17.50 #95SPA/BRU + -analytic -17.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +SmPO4:H2O(am) +SmPO4:H2O = +1.000Sm+3 -2.000H+ +1.000H2(PO4)- +1.000H2O + log_k -5.00 #05CET/WOO + delta_h -26.479 #kJ/mol +# Enthalpy of formation: -2253.149 kJ/mol 05CET/WOO + -analytic -96.38922E-1 00.00000E+0 13.83094E+2 00.00000E+0 00.00000E+0 + +SmPO4:H2O(cr) +SmPO4:H2O = +1.000Sm+3 -2.000H+ +1.000H2(PO4)- +1.000H2O + log_k -6.67 #97LIU/BYR + -analytic -66.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +Sn(cr,alfa) +Sn = +1.000Sn+2 +2.000e- + log_k +4.82 + delta_h -7.637 #kJ/mol +# Enthalpy of formation: -1.980 kJ/mol 12GAM/GAJ + -analytic 34.82055E-1 00.00000E+0 39.89083E+1 00.00000E+0 00.00000E+0 + +Sn(cr,beta) +Sn = +1.000Sn+2 +2.000e- + log_k +4.80 + delta_h -9.617 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic 31.15174E-1 00.00000E+0 50.23309E+1 00.00000E+0 00.00000E+0 Sn(OH)4(s) -Sn(OH)4 = 1.000Sn+4 - 4.000H+ + 4.000H2O - log_k -1.280 #70BAR/KLI in 01SEB/POT - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.28E+0 0E+0 0E+0 0E+0 0E+0 +Sn(OH)4 = +1.000Sn+4 -4.000H+ +4.000H2O + log_k -1.28 #70BAR/KLI in 01SEB/POT; Uncertainty to cover available data. + -analytic -12.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Sn(OH)Cl(s) -Sn(OH)Cl = 1.000Sn+2 - 1.000H+ + 1.000Cl- + 1.000H2O - log_k -2.420 #30RAN/MUR recalculated in 99LOT/OCH - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.42E+0 0E+0 0E+0 0E+0 0E+0 - -Sn(cr)(alfa) -Sn = 1.000Sn+2 + 1.000H2O - 2.000H+ - 0.500O2 - log_k 47.810 - delta_h -287.400 #kJ/mol - # Enthalpy of formation: -1.98 #kJ/mol #12GAM/GAJ - -analytic -2.54024E+0 0E+0 1.50119E+4 0E+0 0E+0 - -Sn(cr)(beta) -Sn = 1.000Sn+2 + 1.000H2O - 2.000H+ - 0.500O2 - log_k 47.790 - delta_h -289.380 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #89COX/WAG - -analytic -2.90713E+0 0E+0 1.51153E+4 0E+0 0E+0 +Sn(OH)Cl = +1.000Sn+2 -1.000H+ +1.000Cl- +1.000H2O + log_k -2.42 #30RAN/MUR recalculated in 99LOT/OCH + -analytic -24.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 SnO2(am) -SnO2 = 1.000Sn+4 - 4.000H+ + 2.000H2O - log_k -14.770 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.477E+1 0E+0 0E+0 0E+0 0E+0 +SnO2 = +1.000Sn+4 -4.000H+ +2.000H2O + log_k -14.77 + -analytic -14.77000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 SnSe(alfa) -SnSe = 1.000Sn+2 - 1.000H+ + 1.000HSe- - log_k -21.670 - delta_h 114.183 #kJ/mol - # Enthalpy of formation: -109.5 #kJ/mol #05OLI/NOL - -analytic -1.66603E+0 0E+0 -5.96418E+3 0E+0 0E+0 +SnSe = +1.000Sn+2 -1.000H+ +1.000HSe- + log_k -21.67 + delta_h +114.183 #kJ/mol +# Enthalpy of formation: -109.500 kJ/mol 05OLI/NOL + -analytic -16.65997E-1 00.00000E+0 -59.64193E+2 00.00000E+0 00.00000E+0 SnSe2(s) -SnSe2 = 1.000Sn+2 + 2.000HSe- - 1.000H2O + 0.500O2 - log_k -73.780 - delta_h 413.646 #kJ/mol - # Enthalpy of formation: -114.9 #kJ/mol #05OLI/NOL - -analytic -1.31244E+0 0E+0 -2.16062E+4 0E+0 0E+0 +SnSe2 = +1.000Sn+2 -2.000H+ -2.000e- +2.000HSe- + log_k -30.79 + delta_h +133.883 #kJ/mol +# Enthalpy of formation: -114.900 kJ/mol 05OLI/NOL + -analytic -73.34705E-1 00.00000E+0 -69.93196E+2 00.00000E+0 00.00000E+0 -Soddyite(synt1) -(UO2)2SiO4:2H2O = 2.000UO2+2 - 4.000H+ + 1.000H4(SiO4) + 2.000H2O - log_k 3.900 #97PER/CAS - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3.9E+0 0E+0 0E+0 0E+0 0E+0 - -Soddyite(synt2) -(UO2)2SiO4:2H2O = 2.000UO2+2 - 4.000H+ + 1.000H4(SiO4) + 2.000H2O - log_k 6.430 #07GOR/MAZ - delta_h -25.454 #kJ/mol - # Enthalpy of formation: -4045.4 #kJ/mol #07GOR/MAZ - -analytic 1.97066E+0 0E+0 1.32955E+3 0E+0 0E+0 +Soddyite +(UO2)2SiO4:2H2O = +2.000UO2+2 -4.000H+ +1.000H4(SiO4) +2.000H2O + log_k +5.75 #20GRE/GAO + -analytic 57.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Sodium-compreignacite -Na2(UO2)6O4(OH)6:7H2O = 2.000Na+ + 6.000UO2+2 - 14.000H+ + 17.000H2O - log_k 39.400 #08GOR/FEI - delta_h -517.390 #kJ/mol - # Enthalpy of formation: -10936.4 #kJ/mol #06KUB/HEL - -analytic -5.12427E+1 0E+0 2.70251E+4 0E+0 0E+0 +Na2(UO2)6O4(OH)6:7H2O = +2.000Na+ +6.000UO2+2 -14.000H+ +17.000H2O + log_k +39.40 #08GOR/FEI + delta_h -517.390 #kJ/mol +# Enthalpy of formation: -10936.400kJ/mol 06KUB/HEL + -analytic -51.24284E+0 00.00000E+0 27.02516E+3 00.00000E+0 00.00000E+0 Sphaerocobaltite -CoCO3 = 1.000Co+2 + 1.000CO3-2 - log_k -11.200 #99GRA2 - delta_h -9.421 #kJ/mol - # Enthalpy of formation: -723.409 #kJ/mol - -analytic -1.28505E+1 0E+0 4.92092E+2 0E+0 0E+0 - -Sr(HPO4)(s) -Sr(HPO4) = 1.000Sr+2 - 1.000H+ + 1.000H2(PO4)- - log_k 0.280 #97MAR/SMI - delta_h -19.487 #kJ/mol - # Enthalpy of formation: -1834.012 #kJ/mol - -analytic -3.13397E+0 0E+0 1.01788E+3 0E+0 0E+0 - -Sr(NO3)2(cr) -Sr(NO3)2 = 1.000Sr+2 + 2.000NO3- - log_k 0.400 - delta_h 17.760 #kJ/mol - # Enthalpy of formation: -982.36 #kJ/mol #92GRE/FUG - -analytic 3.51141E+0 0E+0 -9.27668E+2 0E+0 0E+0 - -Sr(NO3)2:2H2O(s) -Sr(NO3)2:2H2O = 1.000Sr+2 + 2.000NO3- + 2.000H2O - log_k 0.050 #25/08/1994 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 5E-2 0E+0 0E+0 0E+0 0E+0 - -Sr(NO3)2:4H2O(s) -Sr(NO3)2:4H2O = 1.000Sr+2 + 2.000NO3- + 4.000H2O - log_k -0.870 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -8.7E-1 0E+0 0E+0 0E+0 0E+0 - -Sr(OH)2(s) -Sr(OH)2 = 1.000Sr+2 - 2.000H+ + 2.000H2O - log_k 27.510 - delta_h -153.670 #kJ/mol - # Enthalpy of formation: -968.89 #kJ/mol #98CHA - -analytic 5.88211E-1 0E+0 8.02673E+3 0E+0 0E+0 - -Sr(OH)2:8H2O(s) -Sr(OH)2:8H2O = 1.000Sr+2 - 2.000H+ + 10.000H2O - log_k 24.320 #98FEL/DIX - delta_h -57.000 #kJ/mol - # Enthalpy of formation: -3352.2 #kJ/mol #82WAG/EVA - -analytic 1.4334E+1 0E+0 2.97731E+3 0E+0 0E+0 - -Sr(SeO3)(cr) -Sr(SeO3) = 1.000Sr+2 + 1.000SeO3-2 - log_k -6.300 #05OLI/NOL - delta_h -6.160 #kJ/mol - # Enthalpy of formation: -1051.9 #kJ/mol #05OLI/NOL - -analytic -7.37918E+0 0E+0 3.21759E+2 0E+0 0E+0 - -Sr(SeO4)(s) -Sr(SeO4) = 1.000Sr+2 + 1.000SeO4-2 - log_k -4.350 #Original source 59SEL/ZUB recalculated in 05OLI/NOL - delta_h -21.841 #kJ/mol - # Enthalpy of formation: -1132.559 #kJ/mol - -analytic -8.17637E+0 0E+0 1.14083E+3 0E+0 0E+0 +CoCO3 = +1.000Co+2 +1.000CO3-2 + log_k -11.20 #99GRA2 + delta_h -9.421 #kJ/mol +# Enthalpy of formation: -723.409 kJ/mol + -analytic -12.85049E+0 00.00000E+0 49.20931E+1 00.00000E+0 00.00000E+0 Sr(cr) -Sr = 1.000Sr+2 + 1.000H2O - 2.000H+ - 0.500O2 - log_k 141.780 - delta_h -830.663 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol - -analytic -3.7457E+0 0E+0 4.33885E+4 0E+0 0E+0 +Sr = +1.000Sr+2 +2.000e- + log_k +98.79 + delta_h -550.900 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 98CHA + -analytic 22.76463E-1 00.00000E+0 28.77551E+3 00.00000E+0 00.00000E+0 + +Sr(HPO4)(s) +Sr(HPO4) = +1.000Sr+2 -1.000H+ +1.000H2(PO4)- + log_k +0.28 #97MAR/SMI + delta_h -19.487 #kJ/mol +# Enthalpy of formation: -1834.013 kJ/mol + -analytic -31.33976E-1 00.00000E+0 10.17877E+2 00.00000E+0 00.00000E+0 + +Sr(NO3)2(cr) +Sr(NO3)2 = +1.000Sr+2 +2.000NO3- + log_k +0.40 + delta_h +17.760 #kJ/mol +# Enthalpy of formation: -982.360 kJ/mol 92GRE/FUG + -analytic 35.11418E-1 00.00000E+0 -92.76694E+1 00.00000E+0 00.00000E+0 + +Sr(NO3)2:2H2O(s) +Sr(NO3)2:2H2O = +1.000Sr+2 +2.000NO3- +2.000H2O + log_k +0.05 #25/08/1994 + -analytic 50.00000E-3 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +Sr(NO3)2:4H2O(s) +Sr(NO3)2:4H2O = +1.000Sr+2 +2.000NO3- +4.000H2O + log_k -0.87 #96FAL/REA + -analytic -87.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +Sr(OH)2(s) +Sr(OH)2 = +1.000Sr+2 -2.000H+ +2.000H2O + log_k +27.51 + delta_h -153.670 #kJ/mol +# Enthalpy of formation: -968.890 kJ/mol 98CHA + -analytic 58.81716E-2 00.00000E+0 80.26743E+2 00.00000E+0 00.00000E+0 + +Sr(OH)2:8H2O(s) +Sr(OH)2:8H2O = +1.000Sr+2 -2.000H+ +10.000H2O + log_k +24.32 #98FEL/DIX + delta_h -57.000 #kJ/mol +# Enthalpy of formation: -3352.200 kJ/mol 82WAG/EVA + -analytic 14.33403E+0 00.00000E+0 29.77317E+2 00.00000E+0 00.00000E+0 + +Sr(SeO3)(cr) +Sr(SeO3) = +1.000Sr+2 +1.000SeO3-2 + log_k -6.30 #05OLI/NOL + delta_h -6.160 #kJ/mol +# Enthalpy of formation: -1051.900 kJ/mol 05OLI/NOL + -analytic -73.79186E-1 00.00000E+0 32.17592E+1 00.00000E+0 00.00000E+0 + +Sr(SeO4)(s) +Sr(SeO4) = +1.000Sr+2 +1.000SeO4-2 + log_k -4.35 #Original source 59SEL/ZUB recalculated in 05OLI/NOL + delta_h -21.841 #kJ/mol +# Enthalpy of formation: -1132.559 kJ/mol + -analytic -81.76379E-1 00.00000E+0 11.40835E+2 00.00000E+0 00.00000E+0 Sr2SiO4(s) -Sr2SiO4 = 2.000Sr+2 - 4.000H+ + 1.000H4(SiO4) - log_k 43.250 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 4.325E+1 0E+0 0E+0 0E+0 0E+0 +Sr2SiO4 = +2.000Sr+2 -4.000H+ +1.000H4(SiO4) + log_k +43.25 + -analytic 43.25000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Sr3(AsO4)2(s) -Sr3(AsO4)2 = 3.000Sr+2 + 2.000AsO4-3 - log_k -16.080 - delta_h -109.493 #kJ/mol - # Enthalpy of formation: -3319.487 #kJ/mol - -analytic -3.52623E+1 0E+0 5.71921E+3 0E+0 0E+0 +Sr3(AsO4)2 = +3.000Sr+2 +2.000AsO4-3 + log_k -16.08 + delta_h -109.504 #kJ/mol +# Enthalpy of formation: -3319.478 kJ/mol + -analytic -35.26428E+0 00.00000E+0 57.19792E+2 00.00000E+0 00.00000E+0 Sr3(PO4)2(s) -Sr3(PO4)2 = 3.000Sr+2 - 4.000H+ + 2.000H2(PO4)- - log_k 10.530 #06BLA/IGN - delta_h -147.900 #kJ/mol - # Enthalpy of formation: -4110 #kJ/mol #97KHA/JEM - -analytic -1.53809E+1 0E+0 7.72534E+3 0E+0 0E+0 +Sr3(PO4)2 = +3.000Sr+2 -4.000H+ +2.000H2(PO4)- + log_k +10.53 #06BLA/IGN + delta_h -147.900 #kJ/mol +# Enthalpy of formation: -4110.000 kJ/mol 97KHA/JEM + -analytic -15.38097E+0 00.00000E+0 77.25355E+2 00.00000E+0 00.00000E+0 Sr5(PO4)3(OH)(s) -Sr5(PO4)3(OH) = 5.000Sr+2 - 7.000H+ + 3.000H2(PO4)- + 1.000H2O - log_k 7.170 #05KIM/PAR - delta_h -261.630 #kJ/mol - # Enthalpy of formation: -6686.5 #kJ/mol #95JEM/CHE - -analytic -3.86655E+1 0E+0 1.36659E+4 0E+0 0E+0 +Sr5(PO4)3(OH) = +5.000Sr+2 -7.000H+ +3.000H2(PO4)- +1.000H2O + log_k +7.17 #05KIM/PAR + delta_h -261.630 #kJ/mol +# Enthalpy of formation: -6686.500 kJ/mol 95JEM/CHE + -analytic -38.66561E+0 00.00000E+0 13.66589E+3 00.00000E+0 00.00000E+0 SrBr2(s) -SrBr2 = 1.000Sr+2 + 2.000Br- - log_k 12.500 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.25E+1 0E+0 0E+0 0E+0 0E+0 +SrBr2 = +1.000Sr+2 +2.000Br- + log_k +12.50 #96FAL/REA + -analytic 12.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 SrBr2:6H2O(s) -SrBr2:6H2O = 1.000Sr+2 + 2.000Br- + 6.000H2O - log_k 2.820 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 2.82E+0 0E+0 0E+0 0E+0 0E+0 +SrBr2:6H2O = +1.000Sr+2 +2.000Br- +6.000H2O + log_k +2.82 #96FAL/REA + -analytic 28.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 SrBr2:H2O(s) -SrBr2:H2O = 1.000Sr+2 + 2.000Br- + 1.000H2O - log_k 8.800 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.8E+0 0E+0 0E+0 0E+0 0E+0 +SrBr2:H2O = +1.000Sr+2 +2.000Br- +1.000H2O + log_k +8.80 #96FAL/REA + -analytic 88.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 SrCl2(s) -SrCl2 = 1.000Sr+2 + 2.000Cl- - log_k 8.120 - delta_h -56.210 #kJ/mol - # Enthalpy of formation: -828.85 #kJ/mol #98CHA - -analytic -1.72755E+0 0E+0 2.93605E+3 0E+0 0E+0 +SrCl2 = +1.000Sr+2 +2.000Cl- + log_k +8.12 + delta_h -56.210 #kJ/mol +# Enthalpy of formation: -828.850 kJ/mol 98CHA + -analytic -17.27569E-1 00.00000E+0 29.36053E+2 00.00000E+0 00.00000E+0 SrCl2:2H2O(s) -SrCl2:2H2O = 1.000Sr+2 + 2.000Cl- + 2.000H2O - log_k 3.470 - delta_h -18.720 #kJ/mol - # Enthalpy of formation: -1438 #kJ/mol #82WAG/EVA - -analytic 1.90402E-1 0E+0 9.77812E+2 0E+0 0E+0 +SrCl2:2H2O = +1.000Sr+2 +2.000Cl- +2.000H2O + log_k +3.47 + delta_h -18.720 #kJ/mol +# Enthalpy of formation: -1438.000 kJ/mol 82WAG/EVA + -analytic 19.03968E-2 00.00000E+0 97.78137E+1 00.00000E+0 00.00000E+0 SrCl2:6H2O(s) -SrCl2:6H2O = 1.000Sr+2 + 2.000Cl- + 6.000H2O - log_k 1.610 - delta_h 23.760 #kJ/mol - # Enthalpy of formation: -2623.8 #kJ/mol #82WAG/EVA - -analytic 5.77257E+0 0E+0 -1.24107E+3 0E+0 0E+0 +SrCl2:6H2O = +1.000Sr+2 +2.000Cl- +6.000H2O + log_k +1.61 + delta_h +23.760 #kJ/mol +# Enthalpy of formation: -2623.800 kJ/mol 82WAG/EVA + -analytic 57.72573E-1 00.00000E+0 -12.41071E+2 00.00000E+0 00.00000E+0 SrCl2:H2O(s) -SrCl2:H2O = 1.000Sr+2 + 2.000Cl- + 1.000H2O - log_k 4.910 - delta_h -34.090 #kJ/mol - # Enthalpy of formation: -1136.8 #kJ/mol #82WAG/EVA - -analytic -1.0623E+0 0E+0 1.78064E+3 0E+0 0E+0 +SrCl2:H2O = +1.000Sr+2 +2.000Cl- +1.000H2O + log_k +4.91 + delta_h -34.090 #kJ/mol +# Enthalpy of formation: -1136.800 kJ/mol 82WAG/EVA + -analytic -10.62312E-1 00.00000E+0 17.80645E+2 00.00000E+0 00.00000E+0 SrCrO4(s) -SrCrO4 = 1.000Sr+2 + 1.000CrO4-2 - log_k -4.650 #97MAR/SMI - delta_h -10.125 #kJ/mol #97MAR/SMI - # Enthalpy of formation: -1419.775 #kJ/mol - -analytic -6.42382E+0 0E+0 5.28865E+2 0E+0 0E+0 +SrCrO4 = +1.000Sr+2 +1.000CrO4-2 + log_k -4.65 #97MAR/SMI + delta_h -10.125 #kJ/mol 97MAR/SMI +# Enthalpy of formation: -1419.775 kJ/mol + -analytic -64.23824E-1 00.00000E+0 52.88656E+1 00.00000E+0 00.00000E+0 SrF2(cr) -SrF2 = 1.000Sr+2 + 2.000F- - log_k -8.540 #96FAL/REA - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -8.54E+0 0E+0 0E+0 0E+0 0E+0 +SrF2 = +1.000Sr+2 +2.000F- + log_k -8.54 #96FAL/REA + -analytic -85.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 SrMoO4(s) -SrMoO4 = 1.000Sr+2 + 1.000MoO4-2 - log_k -6.590 #54RAO in 74OHA/KEN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -6.59E+0 0E+0 0E+0 0E+0 0E+0 +SrMoO4 = +1.000Sr+2 +1.000MoO4-2 + log_k -6.59 #54RAO in 74OHA/KEN + -analytic -65.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 SrO(cr) -SrO = 1.000Sr+2 - 2.000H+ + 1.000H2O - log_k 41.980 - delta_h -244.690 #kJ/mol - # Enthalpy of formation: -592.04 #kJ/mol #98CHA - -analytic -8.87785E-1 0E+0 1.2781E+4 0E+0 0E+0 +SrO = +1.000Sr+2 -2.000H+ +1.000H2O + log_k +41.98 + delta_h -244.690 #kJ/mol +# Enthalpy of formation: -592.040 kJ/mol 98CHA + -analytic -88.78479E-2 00.00000E+0 12.78105E+3 00.00000E+0 00.00000E+0 SrS(s) -SrS = 1.000Sr+2 - 1.000H+ + 1.000HS- - log_k 14.680 # - delta_h -93.570 #kJ/mol - # Enthalpy of formation: -473.63 #kJ/mol #82WAG/EVA - -analytic -1.71274E+0 0E+0 4.88749E+3 0E+0 0E+0 +SrS = +1.000Sr+2 -1.000H+ +1.000HS- + log_k +14.68 + delta_h -93.570 #kJ/mol +# Enthalpy of formation: -473.630 kJ/mol 82WAG/EVA + -analytic -17.12760E-1 00.00000E+0 48.87501E+2 00.00000E+0 00.00000E+0 SrSiO3(s) -SrSiO3 = 1.000Sr+2 - 2.000H+ + 1.000H4(SiO4) - 1.000H2O - log_k 13.160 - delta_h -80.278 #kJ/mol - # Enthalpy of formation: -1645.986 #kJ/mol #74NAU/RYZ - -analytic -9.04081E-1 0E+0 4.19321E+3 0E+0 0E+0 +SrSiO3 = +1.000Sr+2 -2.000H+ +1.000H4(SiO4) -1.000H2O + log_k +13.16 + delta_h -80.278 #kJ/mol +# Enthalpy of formation: -1645.986 kJ/mol 74NAU/RYZ + -analytic -90.41019E-2 00.00000E+0 41.93212E+2 00.00000E+0 00.00000E+0 SrZrSi2O7(cr) -SrZrSi2O7 = 1.000Sr+2 - 6.000H+ + 2.000H4(SiO4) + 1.000Zr+4 - 1.000H2O - log_k 5.200 - delta_h -155.158 #kJ/mol - # Enthalpy of formation: -3640.8 #kJ/mol #05BRO/CUR - -analytic -2.19825E+1 0E+0 8.10445E+3 0E+0 0E+0 +SrZrSi2O7 = +1.000Sr+2 -6.000H+ +2.000H4(SiO4) +1.000Zr+4 -1.000H2O + log_k +5.20 + delta_h -155.158 #kJ/mol +# Enthalpy of formation: -3640.800 kJ/mol 05BRO/CUR + -analytic -21.98251E+0 00.00000E+0 81.04467E+2 00.00000E+0 00.00000E+0 Stellerite -Ca2Al4Si14O36:14H2O = 2.000Ca+2 + 4.000Al+3 - 16.000H+ + 14.000H4(SiO4) - 6.000H2O - log_k 6.990 - delta_h -325.096 #kJ/mol - # Enthalpy of formation: -21656.24 #kJ/mol #01FRI/NEU - -analytic -4.99643E+1 0E+0 1.69809E+4 0E+0 0E+0 +Ca2Al4Si14O36:14H2O = +2.000Ca+2 +4.000Al+3 -16.000H+ +14.000H4(SiO4) -6.000H2O + log_k +6.92 + delta_h -325.096 #kJ/mol +# Enthalpy of formation: -21656.240kJ/mol 01FRI/NEU + -analytic -50.03437E+0 00.00000E+0 16.98095E+3 00.00000E+0 00.00000E+0 + -Vm 666.500 Stibnite -Sb2S3 = 3.000H+ + 3.000HS- + 2.000Sb(OH)3 - 6.000H2O - log_k -56.030 - delta_h 269.695 #kJ/mol - # Enthalpy of formation: -151.4 #kJ/mol #95ROB/HEM - -analytic -8.78153E+0 0E+0 -1.40871E+4 0E+0 0E+0 +Sb2S3 = +3.000H+ +3.000HS- +2.000Sb(OH)3 -6.000H2O + log_k -56.03 + delta_h +269.694 #kJ/mol +# Enthalpy of formation: -151.400 kJ/mol 95ROB/HEM + -analytic -87.81639E-1 00.00000E+0 -14.08710E+3 00.00000E+0 00.00000E+0 Stilbite -NaCa2(Al5Si13)O36:16H2O = 2.000Ca+2 + 1.000Na+ + 5.000Al+3 - 20.000H+ + 13.000H4(SiO4) - log_k 23.050 - delta_h -434.152 #kJ/mol - # Enthalpy of formation: -22579.71 #kJ/mol #01FRI/NEU - -analytic -5.30101E+1 0E+0 2.26773E+4 0E+0 0E+0 +NaCa2(Al5Si13)O36:16H2O = +2.000Ca+2 +1.000Na+ +5.000Al+3 -20.000H+ +13.000H4(SiO4) + log_k +22.97 + delta_h -434.152 #kJ/mol +# Enthalpy of formation: -22579.710kJ/mol 01FRI/NEU + -analytic -53.09017E+0 00.00000E+0 22.67734E+3 00.00000E+0 00.00000E+0 + -Vm 664.700 Stilleite -ZnSe = 1.000Zn+2 - 1.000H+ + 1.000HSe- - log_k -12.050 - delta_h 36.910 #kJ/mol - # Enthalpy of formation: -176 #kJ/mol #05OLI/NOL - -analytic -5.58366E+0 0E+0 -1.92794E+3 0E+0 0E+0 +ZnSe = +1.000Zn+2 -1.000H+ +1.000HSe- + log_k -12.05 + delta_h +36.910 #kJ/mol +# Enthalpy of formation: -176.000 kJ/mol 05OLI/NOL + -analytic -55.83646E-1 00.00000E+0 -19.27944E+2 00.00000E+0 00.00000E+0 Stratlingite -Ca2Al2SiO3(OH)8:4H2O = 2.000Ca+2 + 2.000Al+3 - 10.000H+ + 1.000H4(SiO4) + 11.000H2O - log_k 49.660 #10BLA/BOU2 - delta_h -397.795 #kJ/mol - # Enthalpy of formation: -6370.329 #kJ/mol - -analytic -2.00306E+1 0E+0 2.07782E+4 0E+0 0E+0 +Ca2Al2SiO3(OH)8:4H2O = +2.000Ca+2 +2.000Al+3 -10.000H+ +1.000H4(SiO4) +11.000H2O + log_k +49.66 #10BLA/BOU2 + delta_h -397.949 #kJ/mol +# Enthalpy of formation: -6370.171 kJ/mol + -analytic -20.05767E+0 00.00000E+0 20.78632E+3 00.00000E+0 00.00000E+0 + -Vm 215.630 Strontianite -Sr(CO3) = 1.000Sr+2 + 1.000CO3-2 - log_k -9.270 #84BUS/PLU - delta_h -0.366 #kJ/mol - # Enthalpy of formation: -1225.764 #kJ/mol - -analytic -9.33412E+0 0E+0 1.91175E+1 0E+0 0E+0 +Sr(CO3) = +1.000Sr+2 +1.000CO3-2 + log_k -9.27 #84BUS/PLU + delta_h -0.366 #kJ/mol +# Enthalpy of formation: -1225.765 kJ/mol + -analytic -93.34120E-1 00.00000E+0 19.11751E+0 00.00000E+0 00.00000E+0 Sudoite -Mg2Al4Si3O10(OH)8 = 2.000Mg+2 + 4.000Al+3 - 16.000H+ + 3.000H4(SiO4) + 6.000H2O - log_k 37.960 - delta_h -530.892 #kJ/mol - # Enthalpy of formation: -8655.27 #kJ/mol #05VID/PAR - -analytic -5.50481E+1 0E+0 2.77304E+4 0E+0 0E+0 +Mg2Al4Si3O10(OH)8 = +2.000Mg+2 +4.000Al+3 -16.000H+ +3.000H4(SiO4) +6.000H2O + log_k +37.93 + delta_h -530.892 #kJ/mol +# Enthalpy of formation: -8655.270 kJ/mol 05VID/PAR + -analytic -55.07829E+0 00.00000E+0 27.73042E+3 00.00000E+0 00.00000E+0 + -Vm 205.100 Sylvite -KCl = 1.000K+ + 1.000Cl- - log_k 0.870 - delta_h 17.460 #kJ/mol - # Enthalpy of formation: -436.68 #kJ/mol #98CHA - -analytic 3.92886E+0 0E+0 -9.11998E+2 0E+0 0E+0 +KCl = +1.000K+ +1.000Cl- + log_k +0.87 + delta_h +17.460 #kJ/mol +# Enthalpy of formation: -436.680 kJ/mol 98CHA + -analytic 39.28861E-1 00.00000E+0 -91.19993E+1 00.00000E+0 00.00000E+0 + -Vm 37.520 Syngenite -K2Ca(SO4)2:6H2O = 1.000Ca+2 + 2.000K+ + 2.000SO4-2 + 6.000H2O - log_k -7.450 #84HAR/MOL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -7.45E+0 0E+0 0E+0 0E+0 0E+0 +K2Ca(SO4)2:6H2O = +1.000Ca+2 +2.000K+ +2.000SO4-2 +6.000H2O + log_k -7.45 #84HAR/MOL + -analytic -74.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Tachyhydrite -Mg2CaCl6:12H2O = 1.000Ca+2 + 2.000Mg+2 + 6.000Cl- + 12.000H2O - log_k 17.380 #84HAR/MOL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.738E+1 0E+0 0E+0 0E+0 0E+0 +Mg2CaCl6:12H2O = +1.000Ca+2 +2.000Mg+2 +6.000Cl- +12.000H2O + log_k +17.38 #84HAR/MOL + -analytic 17.38000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Talc -Mg3Si4O10(OH)2 = 3.000Mg+2 - 6.000H+ + 4.000H4(SiO4) - 4.000H2O - log_k 24.940 - delta_h -210.356 #kJ/mol - # Enthalpy of formation: -5892.1 #kJ/mol #01KAH/MAR - -analytic -1.19127E+1 0E+0 1.09876E+4 0E+0 0E+0 +Mg3Si4O10(OH)2 = +3.000Mg+2 -6.000H+ +4.000H4(SiO4) -4.000H2O + log_k +24.92 + delta_h -210.356 #kJ/mol +# Enthalpy of formation: -5892.100 kJ/mol 01KAH/MAR + -analytic -11.93279E+0 00.00000E+0 10.98766E+3 00.00000E+0 00.00000E+0 + -Vm 136.200 Tc(cr) -Tc = 1.000TcO(OH)2 - 1.000H2O - 1.000O2 - log_k 60.900 - delta_h -451.356 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #99RAR/RAN - -analytic -1.81741E+1 0E+0 2.35759E+4 0E+0 0E+0 +Tc = +1.000TcO(OH)2 +4.000H+ +4.000e- -3.000H2O + log_k -24.34 + delta_h +108.247 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 99RAR/RAN + -analytic -53.75940E-1 00.00000E+0 -56.54135E+2 00.00000E+0 00.00000E+0 -Tc2O7(s) -Tc2O7 = 2.000H+ + 2.000TcO4- - 1.000H2O - log_k 15.310 - delta_h -46.470 #kJ/mol - # Enthalpy of formation: -1126.5 #kJ/mol #99RAR/RAN - -analytic 7.16882E+0 0E+0 2.42729E+3 0E+0 0E+0 +Tc2O7(cr) +Tc2O7 = +2.000H+ +2.000TcO4- -1.000H2O + log_k +15.31 + delta_h -46.470 #kJ/mol +# Enthalpy of formation: -1126.500 kJ/mol 99RAR/RAN + -analytic 71.68805E-1 00.00000E+0 24.27297E+2 00.00000E+0 00.00000E+0 Tc2O7:H2O(s) -Tc2O7:H2O = 2.000H+ + 2.000TcO4- - log_k 14.100 - delta_h -44.654 #kJ/mol - # Enthalpy of formation: -1414.146 #kJ/mol #99RAR/RAN - -analytic 6.27697E+0 0E+0 2.33244E+3 0E+0 0E+0 +Tc2O7:H2O = +2.000H+ +2.000TcO4- + log_k +14.11 + delta_h -44.654 #kJ/mol +# Enthalpy of formation: -1414.146 kJ/mol 99RAR/RAN + -analytic 62.86955E-1 00.00000E+0 23.32441E+2 00.00000E+0 00.00000E+0 + +TcO2(aged) +TcO2 = +1.000TcO(OH)2 -1.000H2O + log_k -8.72 #20GRE/GAO + -analytic -87.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 TcO2(cr) -TcO2 = 1.000TcO(OH)2 - 1.000H2O - log_k -9.140 #97NGU/LAN - delta_h -5.690 #kJ/mol - # Enthalpy of formation: -457.8 #kJ/mol #99RAR/RAN - -analytic -1.01368E+1 0E+0 2.97209E+2 0E+0 0E+0 +TcO2 = +1.000TcO(OH)2 -1.000H2O + log_k -9.15 #97NGU/LAN + delta_h -5.613 #kJ/mol +# Enthalpy of formation: -457.800 kJ/mol 20GRE/GAO + -analytic -10.13336E+0 00.00000E+0 29.31874E+1 00.00000E+0 00.00000E+0 -TcO2:1.63H2O(s) -TcO2:1.63H2O = 1.000TcO(OH)2 + 0.630H2O - log_k -8.400 #99RAR/RAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -8.4E+0 0E+0 0E+0 0E+0 0E+0 - -Th(HPO4)2(s) -Th(HPO4)2 = 1.000Th+4 - 2.000H+ + 2.000H2(PO4)- - log_k -16.110 #Estimated from An(IV) correlations - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.611E+1 0E+0 0E+0 0E+0 0E+0 - -Th(SO4)2:9H2O(cr) -Th(SO4)2:9H2O = 1.000Th+4 + 2.000SO4-2 + 9.000H2O - log_k -11.250 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.125E+1 0E+0 0E+0 0E+0 0E+0 +TcO2(fresh) +TcO2 = +1.000TcO(OH)2 -1.000H2O + log_k -7.66 #20GRE/GAO + -analytic -76.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Th(cr) -Th = 1.000Th+4 + 2.000H2O - 4.000H+ - 1.000O2 - log_k 209.450 - delta_h -1328.226 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #09RAN/FUG - -analytic -2.32449E+1 0E+0 6.9378E+4 0E+0 0E+0 +Th = +1.000Th+4 +4.000e- + log_k +123.47 + delta_h -768.700 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 09RAN/FUG + -analytic -11.20046E+0 00.00000E+0 40.15200E+3 00.00000E+0 00.00000E+0 -ThF4(cr) -ThF4 = 1.000Th+4 + 4.000F- - log_k -19.110 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.911E+1 0E+0 0E+0 0E+0 0E+0 +Th(HPO4)2(s) +Th(HPO4)2 = +1.000Th+4 -2.000H+ +2.000H2(PO4)- + log_k -16.11 #Estimated from An(IV) correlations + -analytic -16.11000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 -ThO2(aged) -ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O - log_k 8.500 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 8.5E+0 0E+0 0E+0 0E+0 0E+0 +Th(SO4)2:9H2O(cr) +Th(SO4)2:9H2O = +1.000Th+4 +2.000SO4-2 +9.000H2O + log_k -11.25 #09RAN/FUG + -analytic -11.25000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 -ThO2(coll) -ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O - log_k 11.100 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.11E+1 0E+0 0E+0 0E+0 0E+0 - -ThO2(cr) -ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O - log_k 1.770 - delta_h -113.960 #kJ/mol - # Enthalpy of formation: -1226.4 #kJ/mol #09RAN/FUG - -analytic -1.81949E+1 0E+0 5.95254E+3 0E+0 0E+0 - -ThO2(fresh) -ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O - log_k 9.300 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.3E+0 0E+0 0E+0 0E+0 0E+0 - -ThO2(mcr) -ThO2 = 1.000Th+4 - 4.000H+ + 2.000H2O - log_k 3.000 #09RAN/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 3E+0 0E+0 0E+0 0E+0 0E+0 +Thenardite +Na2SO4 = +2.000Na+ +1.000SO4-2 + log_k -0.36 + delta_h -2.200 #kJ/mol +# Enthalpy of formation: -1387.820 kJ/mol 98CHA + -analytic -74.54235E-2 00.00000E+0 11.49140E+1 00.00000E+0 00.00000E+0 + -Vm 53.330 Thermonatrite -Na2(CO3):H2O = 2.000Na+ + 1.000CO3-2 + 1.000H2O - log_k 0.480 #84HAR/MOL - delta_h -12.040 #kJ/mol - # Enthalpy of formation: -1429.7 #kJ/mol #82VAN - -analytic -1.62931E+0 0E+0 6.28892E+2 0E+0 0E+0 +Na2(CO3):H2O = +2.000Na+ +1.000CO3-2 +1.000H2O + log_k +0.48 #84HAR/MOL + delta_h -12.040 #kJ/mol +# Enthalpy of formation: -1429.700 kJ/mol 82VAN + -analytic -16.29317E-1 00.00000E+0 62.88930E+1 00.00000E+0 00.00000E+0 -Thernardite -Na2SO4 = 2.000Na+ + 1.000SO4-2 - log_k -0.360 - delta_h -2.200 #kJ/mol - # Enthalpy of formation: -1387.82 #kJ/mol #98CHA - -analytic -7.45423E-1 0E+0 1.14914E+2 0E+0 0E+0 +ThF4(cr) +ThF4 = +1.000Th+4 +4.000F- + log_k -30.63 + delta_h +74.611 #kJ/mol +# Enthalpy of formation: -2184.710 kJ/mol + -analytic -17.55871E+0 00.00000E+0 -38.97204E+2 00.00000E+0 00.00000E+0 -Tiemannite -HgSe = 1.000Hg+2 - 1.000H+ + 1.000HSe- - log_k -45.430 - delta_h 241.521 #kJ/mol - # Enthalpy of formation: -57.011 #kJ/mol - -analytic -3.1174E+0 0E+0 -1.26155E+4 0E+0 0E+0 +ThO2(aged) +ThO2 = +1.000Th+4 -4.000H+ +2.000H2O + log_k +8.50 #09RAN/FUG + -analytic 85.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +ThO2(coll) +ThO2 = +1.000Th+4 -4.000H+ +2.000H2O + log_k +11.10 #09RAN/FUG + -analytic 11.10000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +ThO2(cr) +ThO2 = +1.000Th+4 -4.000H+ +2.000H2O + log_k +1.77 + delta_h -113.960 #kJ/mol +# Enthalpy of formation: -1226.400 kJ/mol 09RAN/FUG + -analytic -18.19493E+0 00.00000E+0 59.52545E+2 00.00000E+0 00.00000E+0 + +ThO2(fresh) +ThO2 = +1.000Th+4 -4.000H+ +2.000H2O + log_k +9.30 #09RAN/FUG + -analytic 93.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +ThO2(mcr) +ThO2 = +1.000Th+4 -4.000H+ +2.000H2O + log_k +3.00 #09RAN/FUG + -analytic 30.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Tobermorite-11A -Ca5Si6O16.5(OH):5H2O = 5.000Ca+2 - 10.000H+ + 6.000H4(SiO4) - 1.500H2O - log_k 65.580 #10BLA/BOU1 - delta_h -372.499 #kJ/mol - # Enthalpy of formation: -10680.92 #kJ/mol #00ZUE/FEH - -analytic 3.21072E-1 0E+0 1.94569E+4 0E+0 0E+0 +Ca5Si6O16.5(OH):5H2O = +5.000Ca+2 -10.000H+ +6.000H4(SiO4) -1.500H2O + log_k +65.58 #10BLA/BOU1 + delta_h -372.499 #kJ/mol +# Enthalpy of formation: -10680.920kJ/mol 00ZUE/FEH + -analytic 32.09765E-2 00.00000E+0 19.45698E+3 00.00000E+0 00.00000E+0 + -Vm 286.190 Tobermorite-14A -Ca5Si6O16.5(OH):10H2O = 5.000Ca+2 - 10.000H+ + 6.000H4(SiO4) + 3.500H2O - log_k 62.940 #10BLA/BOU1 - delta_h -307.419 #kJ/mol - # Enthalpy of formation: -12175.15 #kJ/mol #10BLA/BOU1 - -analytic 9.08258E+0 0E+0 1.60576E+4 0E+0 0E+0 +Ca5Si6O16.5(OH):10H2O = +5.000Ca+2 -10.000H+ +6.000H4(SiO4) +3.500H2O + log_k +62.94 #10BLA/BOU1 + delta_h -307.419 #kJ/mol +# Enthalpy of formation: -12175.150kJ/mol 10BLA/BOU1 + -analytic 90.82503E-1 00.00000E+0 16.05761E+3 00.00000E+0 00.00000E+0 + -Vm 351.300 Trevorite -Fe2NiO4 = 2.000Fe+3 + 1.000Ni+2 - 8.000H+ + 4.000H2O - log_k 9.400 - delta_h -214.413 #kJ/mol - # Enthalpy of formation: -1081.173 #kJ/mol - -analytic -2.81635E+1 0E+0 1.11996E+4 0E+0 0E+0 +Fe2NiO4 = +2.000Fe+3 +1.000Ni+2 -8.000H+ +4.000H2O + log_k +9.43 + delta_h -217.410 #kJ/mol +# Enthalpy of formation: -1081.032 kJ/mol + -analytic -28.65860E+0 00.00000E+0 11.35612E+3 00.00000E+0 00.00000E+0 Troilite -FeS = 1.000Fe+2 - 1.000H+ + 1.000HS- - log_k -5.310 #91DAV - delta_h 2.015 #kJ/mol - # Enthalpy of formation: -108.315 #kJ/mol - -analytic -4.95699E+0 0E+0 -1.05251E+2 0E+0 0E+0 +FeS = +1.000Fe+2 -1.000H+ +1.000HS- + log_k -3.99 + delta_h -5.685 #kJ/mol +# Enthalpy of formation: -100.910 kJ/mol 20LEM/PAL + -analytic -49.85969E-1 00.00000E+0 29.69482E+1 00.00000E+0 00.00000E+0 Trona -Na3H(CO3)2:2H2O = 3.000Na+ + 1.000H+ + 2.000CO3-2 + 2.000H2O - log_k -11.380 #84HAR/MOL - delta_h 38.960 #kJ/mol - # Enthalpy of formation: -2682.1 #kJ/mol #82VAN - -analytic -4.55451E+0 0E+0 -2.03502E+3 0E+0 0E+0 +Na3H(CO3)2:2H2O = +3.000Na+ +1.000H+ +2.000CO3-2 +2.000H2O + log_k -11.38 #84HAR/MOL + delta_h +38.960 #kJ/mol +# Enthalpy of formation: -2682.100 kJ/mol 82VAN + -analytic -45.54501E-1 00.00000E+0 -20.35023E+2 00.00000E+0 00.00000E+0 Truscottite -Ca7Si12O29(OH)4:H2O = 7.000Ca+2 - 14.000H+ + 12.000H4(SiO4) - 14.000H2O - log_k 77.080 - delta_h -479.088 #kJ/mol - # Enthalpy of formation: -16854.62 #kJ/mol #10BLA/BOU1 - -analytic -6.85249E+0 0E+0 2.50245E+4 0E+0 0E+0 - -U(HPO4)2:4H2O(s) -U(HPO4)2:4H2O = 1.000U+4 - 2.000H+ + 2.000H2(PO4)- + 4.000H2O - log_k -16.070 #92GRE/FUG - delta_h -4.902 #kJ/mol - # Enthalpy of formation: -4334.819 #kJ/mol - -analytic -1.69288E+1 0E+0 2.56049E+2 0E+0 0E+0 - -U(OH)2(SO4)(cr) -U(OH)2(SO4) = 1.000U+4 - 2.000H+ + 1.000SO4-2 + 2.000H2O - log_k -3.170 #92GRE/FUG - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -3.17E+0 0E+0 0E+0 0E+0 0E+0 - -U(SO4)2(cr) -U(SO4)2 = 1.000U+4 + 2.000SO4-2 - log_k -11.680 - delta_h -100.280 #kJ/mol - # Enthalpy of formation: -2309.6 #kJ/mol #92GRE/FUG - -analytic -2.92483E+1 0E+0 5.23798E+3 0E+0 0E+0 - -U(SO4)2:4H2O(cr) -U(SO4)2:4H2O = 1.000U+4 + 2.000SO4-2 + 4.000H2O - log_k -11.720 - delta_h -70.000 #kJ/mol - # Enthalpy of formation: -3483.2 #kJ/mol #92GRE/FUG - -analytic -2.39835E+1 0E+0 3.65635E+3 0E+0 0E+0 - -U(SO4)2:8H2O(cr) -U(SO4)2:8H2O = 1.000U+4 + 2.000SO4-2 + 8.000H2O - log_k -12.770 - delta_h -33.920 #kJ/mol - # Enthalpy of formation: -4662.6 #kJ/mol #92GRE/FUG - -analytic -1.87125E+1 0E+0 1.77176E+3 0E+0 0E+0 +Ca7Si12O29(OH)4:H2O = +7.000Ca+2 -14.000H+ +12.000H4(SiO4) -14.000H2O + log_k +77.08 + delta_h -479.088 #kJ/mol +# Enthalpy of formation: -16854.620kJ/mol 10BLA/BOU1 + -analytic -68.52615E-1 00.00000E+0 25.02451E+3 00.00000E+0 00.00000E+0 + -Vm 478.730 U(cr) -U = 1.000U+4 + 2.000H2O - 4.000H+ - 1.000O2 - log_k 178.810 - delta_h -1150.726 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #92GRE/FUG - -analytic -2.27882E+1 0E+0 6.01065E+4 0E+0 0E+0 +U = +1.000U+4 +4.000e- + log_k +92.83 + delta_h -591.200 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 92GRE/FUG + -analytic -10.74379E+0 00.00000E+0 30.88053E+3 00.00000E+0 00.00000E+0 + +U(HPO4)2:4H2O(s) +U(HPO4)2:4H2O = +1.000U+4 -2.000H+ +2.000H2(PO4)- +4.000H2O + log_k -16.07 #92GRE/FUG + delta_h -4.890 #kJ/mol +# Enthalpy of formation: -4334.828 kJ/mol + -analytic -16.92669E+0 00.00000E+0 25.54225E+1 00.00000E+0 00.00000E+0 + +U(OH)2(SO4)(cr) +U(OH)2(SO4) = +1.000U+4 -2.000H+ +1.000SO4-2 +2.000H2O + log_k -3.17 #92GRE/FUG + -analytic -31.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +U(SO4)2(cr) +U(SO4)2 = +1.000U+4 +2.000SO4-2 + log_k -11.68 + delta_h -100.280 #kJ/mol +# Enthalpy of formation: -2309.600 kJ/mol 92GRE/FUG + -analytic -29.24830E+0 00.00000E+0 52.37989E+2 00.00000E+0 00.00000E+0 + +U(SO4)2:4H2O(cr) +U(SO4)2:4H2O = +1.000U+4 +2.000SO4-2 +4.000H2O + log_k -11.71 + delta_h -70.000 #kJ/mol +# Enthalpy of formation: -3483.200 kJ/mol 92GRE/FUG + -analytic -23.97347E+0 00.00000E+0 36.56355E+2 00.00000E+0 00.00000E+0 + +U(SO4)2:8H2O(s) +U(SO4)2:8H2O = +1.000U+4 +2.000SO4-2 +8.000H2O + log_k -12.77 + delta_h -33.920 #kJ/mol +# Enthalpy of formation: -4662.600 kJ/mol 92GRE/FUG + -analytic -18.71253E+0 00.00000E+0 17.71765E+2 00.00000E+0 00.00000E+0 U2O7Ba(cr) -U2O7Ba = 1.000Ba+2 + 2.000UO2+2 - 6.000H+ + 3.000H2O - log_k 21.390 - delta_h -193.090 #kJ/mol - # Enthalpy of formation: -3237.2 #kJ/mol #92GRE/FUG - -analytic -1.24379E+1 0E+0 1.00858E+4 0E+0 0E+0 +U2O7Ba = +1.000Ba+2 +2.000UO2+2 -6.000H+ +3.000H2O + log_k +21.39 + delta_h -193.090 #kJ/mol +# Enthalpy of formation: -3237.200 kJ/mol 92GRE/FUG + -analytic -12.43792E+0 00.00000E+0 10.08579E+3 00.00000E+0 00.00000E+0 U2O7Ba2(cr) -U2O7Ba2 = 2.000Ba+2 + 2.000UO2+ - 6.000H+ + 3.000H2O - log_k 35.350 - delta_h -237.344 #kJ/mol - # Enthalpy of formation: -3740 #kJ/mol #92GRE/FUG - -analytic -6.23082E+0 0E+0 1.23973E+4 0E+0 0E+0 +U2O7Ba2 = +2.000Ba+2 +2.000UO2+ -6.000H+ +3.000H2O + log_k +35.35 + delta_h -237.344 #kJ/mol +# Enthalpy of formation: -3740.000 kJ/mol 92GRE/FUG + -analytic -62.30884E-1 00.00000E+0 12.39734E+3 00.00000E+0 00.00000E+0 U2O7Na2(s) -U2O7Na2 = 2.000Na+ + 2.000UO2+2 - 6.000H+ + 3.000H2O - log_k 22.600 - delta_h -172.370 #kJ/mol - # Enthalpy of formation: -3203.8 #kJ/mol #92GRE/FUG - -analytic -7.59788E+0 0E+0 9.0035E+3 0E+0 0E+0 +U2O7Na2 = +2.000Na+ +2.000UO2+2 -6.000H+ +3.000H2O + log_k +22.60 + delta_h -172.370 #kJ/mol +# Enthalpy of formation: -3203.800 kJ/mol 92GRE/FUG + -analytic -75.97928E-1 00.00000E+0 90.03512E+2 00.00000E+0 00.00000E+0 U3As4(s) -U3As4 = 3.000UO2+2 - 3.000H2O + 6.000H+ + 4.000AsO4-3 - 9.500O2 - log_k 730.640 - delta_h -4916.797 #kJ/mol - # Enthalpy of formation: -720 #kJ/mol #03GUI/FAN - -analytic -1.30745E+2 0E+0 2.56822E+5 0E+0 0E+0 +U3As4 = +3.000UO2+2 +44.000H+ +38.000e- +4.000AsO4-3 -22.000H2O + log_k -86.09 + delta_h +398.700 #kJ/mol +# Enthalpy of formation: -720.000 kJ/mol 03GUI/FAN + -analytic -16.24076E+0 00.00000E+0 -20.82555E+3 00.00000E+0 00.00000E+0 UAs(s) -UAs = 1.000UO2+2 - 0.500H2O + 1.000H+ + 1.000AsO4-3 - 2.750O2 - log_k 225.935 - delta_h -1496.557 #kJ/mol - # Enthalpy of formation: -234.3 #kJ/mol #03GUI/FAN - -analytic -3.62501E+1 0E+0 7.81705E+4 0E+0 0E+0 +UAs = +1.000UO2+2 +12.000H+ +11.000e- +1.000AsO4-3 -6.000H2O + log_k -10.48 + delta_h +42.140 #kJ/mol +# Enthalpy of formation: -234.300 kJ/mol 03GUI/FAN + -analytic -30.97389E-1 00.00000E+0 -22.01125E+2 00.00000E+0 00.00000E+0 UAs2(s) -UAs2 = 1.000UO2+2 - 2.000H2O + 4.000H+ + 2.000AsO4-3 - 4.000O2 - log_k 278.200 - delta_h -1923.084 #kJ/mol - # Enthalpy of formation: -252 #kJ/mol #03GUI/FAN - -analytic -5.87094E+1 0E+0 1.0045E+5 0E+0 0E+0 +UAs2 = +1.000UO2+2 +20.000H+ +16.000e- +2.000AsO4-3 -10.000H2O + log_k -65.68 + delta_h +315.020 #kJ/mol +# Enthalpy of formation: -252.000 kJ/mol 03GUI/FAN + -analytic -10.49087E+0 00.00000E+0 -16.45464E+3 00.00000E+0 00.00000E+0 UO2(CO3)3Mg2:18H2O(s) -UO2(CO3)3Mg2:18H2O = 2.000Mg+2 + 1.000UO2+2 + 3.000CO3-2 + 18.000H2O - log_k -29.010 - delta_h 40.570 #kJ/mol - # Enthalpy of formation: -9164.2 #kJ/mol #99CHE/EWI - -analytic -2.19025E+1 0E+0 -2.11912E+3 0E+0 0E+0 +UO2(CO3)3Mg2:18H2O = +2.000Mg+2 +1.000UO2+2 +3.000CO3-2 +18.000H2O + log_k -29.01 + delta_h +40.570 #kJ/mol +# Enthalpy of formation: -9164.200 kJ/mol 99CHE/EWI + -analytic -21.90244E+0 00.00000E+0 -21.19119E+2 00.00000E+0 00.00000E+0 UO2(CO3)3Na4(cr) -UO2(CO3)3Na4 = 4.000Na+ + 1.000UO2+2 + 3.000CO3-2 - log_k -27.180 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.718E+1 0E+0 0E+0 0E+0 0E+0 +UO2(CO3)3Na4 = +4.000Na+ +1.000UO2+2 +3.000CO3-2 + log_k -27.18 #03GUI/FAN + -analytic -27.18000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 UO2(HPO4):4H2O(cr) -UO2(HPO4):4H2O = 1.000UO2+2 - 1.000H+ + 1.000H2(PO4)- + 4.000H2O - log_k -4.640 #92GRE/FUG - delta_h 5.048 #kJ/mol - # Enthalpy of formation: -3469.968 #kJ/mol - -analytic -3.75563E+0 0E+0 -2.63675E+2 0E+0 0E+0 +UO2(HPO4):4H2O = +1.000UO2+2 -1.000H+ +1.000H2(PO4)- +4.000H2O + log_k -4.64 #92GRE/FUG + delta_h +5.048 #kJ/mol +# Enthalpy of formation: -3469.967 kJ/mol + -analytic -37.55628E-1 00.00000E+0 -26.36754E+1 00.00000E+0 00.00000E+0 UO2(OH)2(beta) -UO2(OH)2 = 1.000UO2+2 - 2.000H+ + 2.000H2O - log_k 4.930 - delta_h -56.860 #kJ/mol - # Enthalpy of formation: -1533.8 #kJ/mol #92GRE/FUG - -analytic -5.03143E+0 0E+0 2.97E+3 0E+0 0E+0 +UO2(OH)2 = +1.000UO2+2 -2.000H+ +2.000H2O + log_k +4.93 + delta_h -56.860 #kJ/mol +# Enthalpy of formation: -1533.800 kJ/mol 92GRE/FUG + -analytic -50.31444E-1 00.00000E+0 29.70005E+2 00.00000E+0 00.00000E+0 UO2(Ox):3H2O(s) -UO2(Ox):3H2O = 1.000UO2+2 + 1.000Ox-2 + 3.000H2O - log_k -8.930 #05HUM/AND - delta_h -5.160 #kJ/mol #05HUM/AND - # Enthalpy of formation: -2701.99 #kJ/mol - -analytic -9.83399E+0 0E+0 2.69525E+2 0E+0 0E+0 +UO2(Ox):3H2O = +1.000UO2+2 +1.000Ox-2 +3.000H2O + log_k -8.93 #05HUM/AND + delta_h -5.160 #kJ/mol 05HUM/AND +# Enthalpy of formation: -2701.990 kJ/mol + -analytic -98.33993E-1 00.00000E+0 26.95256E+1 00.00000E+0 00.00000E+0 UO2(SO3)(cr) -UO2(SO3) = 1.000UO2+2 + 1.000SO3-2 - log_k -15.830 - delta_h 6.450 #kJ/mol - # Enthalpy of formation: -1661 #kJ/mol #92GRE/FUG - -analytic -1.47E+1 0E+0 -3.36906E+2 0E+0 0E+0 +UO2(SO3) = +1.000UO2+2 +1.000SO3-2 + log_k -16.05 + delta_h +10.940 #kJ/mol +# Enthalpy of formation: -1661.000 kJ/mol 92GRE/FUG + -analytic -14.13339E+0 00.00000E+0 -57.14360E+1 00.00000E+0 00.00000E+0 UO2(SO4)(cr) -UO2(SO4) = 1.000UO2+2 + 1.000SO4-2 - log_k 1.890 #92GRE/FUG - delta_h -83.200 #kJ/mol - # Enthalpy of formation: -1845.14 #kJ/mol #92GRE/FUG - -analytic -1.2686E+1 0E+0 4.34583E+3 0E+0 0E+0 +UO2(SO4) = +1.000UO2+2 +1.000SO4-2 + log_k +1.89 + delta_h -83.200 #kJ/mol +# Enthalpy of formation: -1845.140 kJ/mol 92GRE/FUG + -analytic -12.68601E+0 00.00000E+0 43.45839E+2 00.00000E+0 00.00000E+0 UO2(SO4):2.5H2O(cr) -UO2(SO4):2.5H2O = 1.000UO2+2 + 1.000SO4-2 + 2.500H2O - log_k -1.590 - delta_h -35.915 #kJ/mol - # Enthalpy of formation: -2607 #kJ/mol #92GRE/FUG - -analytic -7.88203E+0 0E+0 1.87597E+3 0E+0 0E+0 +UO2(SO4):2.5H2O = +1.000UO2+2 +1.000SO4-2 +2.500H2O + log_k -1.59 + delta_h -35.915 #kJ/mol +# Enthalpy of formation: -2607.000 kJ/mol 92GRE/FUG + -analytic -78.82038E-1 00.00000E+0 18.75971E+2 00.00000E+0 00.00000E+0 UO2(SO4):3.5H2O(cr) -UO2(SO4):3.5H2O = 1.000UO2+2 + 1.000SO4-2 + 3.500H2O - log_k -1.590 - delta_h -27.145 #kJ/mol - # Enthalpy of formation: -2901.6 #kJ/mol #92GRE/FUG - -analytic -6.34559E+0 0E+0 1.41788E+3 0E+0 0E+0 +UO2(SO4):3.5H2O = +1.000UO2+2 +1.000SO4-2 +3.500H2O + log_k -1.59 + delta_h -27.145 #kJ/mol +# Enthalpy of formation: -2901.600 kJ/mol 92GRE/FUG + -analytic -63.45600E-1 00.00000E+0 14.17882E+2 00.00000E+0 00.00000E+0 UO2(SO4):3H2O(cr) -UO2(SO4):3H2O = 1.000UO2+2 + 1.000SO4-2 + 3.000H2O - log_k -1.500 #92GRE/FUG - delta_h -34.330 #kJ/mol - # Enthalpy of formation: -2751.5 #kJ/mol #92GRE/FUG - -analytic -7.51435E+0 0E+0 1.79318E+3 0E+0 0E+0 +UO2(SO4):3H2O = +1.000UO2+2 +1.000SO4-2 +3.000H2O + log_k -1.50 + delta_h -34.330 #kJ/mol +# Enthalpy of formation: -2751.500 kJ/mol 92GRE/FUG + -analytic -75.14358E-1 00.00000E+0 17.93181E+2 00.00000E+0 00.00000E+0 UO2.25(s) -UO2.25 = 1.000U+4 - 4.000H+ + 2.000H2O + 0.125O2 - log_k -11.748 - delta_h -36.377 #kJ/mol - # Enthalpy of formation: -1128 #kJ/mol #92GRE/FUG - -analytic -1.81205E+1 0E+0 1.90011E+3 0E+0 0E+0 +UO2.25 = +1.000U+4 -4.500H+ -0.500e- +2.250H2O + log_k -1.00 + delta_h -106.318 #kJ/mol +# Enthalpy of formation: -1128.000 kJ/mol 92GRE/FUG + -analytic -19.62611E+0 00.00000E+0 55.53376E+2 00.00000E+0 00.00000E+0 UO2.34(beta) -UO2.34 = 1.000U+4 - 4.000H+ + 2.000H2O + 0.170O2 - log_k -13.987 - delta_h -22.008 #kJ/mol - # Enthalpy of formation: -1141 #kJ/mol #03GUI/FAN - -analytic -1.78422E+1 0E+0 1.14953E+3 0E+0 0E+0 +UO2.34 = +1.000U+4 -4.680H+ -0.680e- +2.340H2O + log_k +0.95 + delta_h -119.042 #kJ/mol +# Enthalpy of formation: -1141.000 kJ/mol 03GUI/FAN + -analytic -19.90526E+0 00.00000E+0 62.17997E+2 00.00000E+0 00.00000E+0 UO2.67(s) -UO2.67 = 1.000U+4 - 4.000H+ + 2.000H2O + 0.335O2 - log_k -21.953 - delta_h 25.618 #kJ/mol - # Enthalpy of formation: -1191.6 #kJ/mol #92GRE/FUG - -analytic -1.74652E+1 0E+0 -1.33813E+3 0E+0 0E+0 +UO2.67 = +1.000U+4 -5.340H+ -1.340e- +2.670H2O + log_k +7.00 + delta_h -162.766 #kJ/mol +# Enthalpy of formation: -1191.600 kJ/mol 92GRE/FUG + -analytic -21.51538E+0 00.00000E+0 85.01860E+2 00.00000E+0 00.00000E+0 UO2:2H2O(am) -UO2:2H2O = 1.000U+4 - 4.000H+ + 4.000H2O - log_k 1.500 #03GUI/FAN - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 1.5E+0 0E+0 0E+0 0E+0 0E+0 +UO2:2H2O = +1.000U+4 -4.000H+ +4.000H2O + log_k +1.50 #20GRE/GAO + -analytic 15.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 UO3(alfa) -UO3 = 1.000UO2+2 - 2.000H+ + 1.000H2O - log_k 9.520 - delta_h -92.420 #kJ/mol - # Enthalpy of formation: -1212.41 #kJ/mol #03GUI/FAN - -analytic -6.67127E+0 0E+0 4.82743E+3 0E+0 0E+0 +UO3 = +1.000UO2+2 -2.000H+ +1.000H2O + log_k +9.52 + delta_h -92.420 #kJ/mol +# Enthalpy of formation: -1212.410 kJ/mol 03GUI/FAN + -analytic -66.71289E-1 00.00000E+0 48.27433E+2 00.00000E+0 00.00000E+0 UO3(beta) -UO3 = 1.000UO2+2 - 2.000H+ + 1.000H2O - log_k 8.300 - delta_h -84.530 #kJ/mol - # Enthalpy of formation: -1220.3 #kJ/mol #92GRE/FUG - -analytic -6.509E+0 0E+0 4.4153E+3 0E+0 0E+0 +UO3 = +1.000UO2+2 -2.000H+ +1.000H2O + log_k +8.30 + delta_h -84.530 #kJ/mol +# Enthalpy of formation: -1220.300 kJ/mol 92GRE/FUG + -analytic -65.09020E-1 00.00000E+0 44.15309E+2 00.00000E+0 00.00000E+0 + +UO3:0.9H2O(s) +UO3:0.9H2O = +1.000UO2+2 -2.000H+ +1.900H2O + log_k +5.00 + delta_h -55.777 #kJ/mol +# Enthalpy of formation: -1506.300 kJ/mol 92GRE/FUG + -analytic -47.71711E-1 00.00000E+0 29.13436E+2 00.00000E+0 00.00000E+0 UO3Na(s) -UO3Na = 1.000Na+ + 1.000UO2+ - 2.000H+ + 1.000H2O - log_k 8.340 - delta_h -56.397 #kJ/mol - # Enthalpy of formation: -1494.9 #kJ/mol #92GRE/FUG - -analytic -1.54032E+0 0E+0 2.94582E+3 0E+0 0E+0 +UO3Na = +1.000Na+ +1.000UO2+ -2.000H+ +1.000H2O + log_k +8.34 + delta_h -56.397 #kJ/mol +# Enthalpy of formation: -1494.900 kJ/mol 92GRE/FUG + -analytic -15.40330E-1 00.00000E+0 29.45820E+2 00.00000E+0 00.00000E+0 UO4Ba(s) -UO4Ba = 1.000Ba+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O - log_k 17.640 - delta_h -131.660 #kJ/mol - # Enthalpy of formation: -1993.8 #kJ/mol #92GRE/FUG - -analytic -5.42581E+0 0E+0 6.87707E+3 0E+0 0E+0 +UO4Ba = +1.000Ba+2 +1.000UO2+2 -4.000H+ +2.000H2O + log_k +17.64 + delta_h -131.660 #kJ/mol +# Enthalpy of formation: -1993.800 kJ/mol 92GRE/FUG + -analytic -54.25842E-1 00.00000E+0 68.77081E+2 00.00000E+0 00.00000E+0 UO4Ca(cr) -UO4Ca = 1.000Ca+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O - log_k 15.930 - delta_h -131.360 #kJ/mol - # Enthalpy of formation: -2002.3 #kJ/mol #92GRE/FUG - -analytic -7.08325E+0 0E+0 6.8614E+3 0E+0 0E+0 +UO4Ca = +1.000Ca+2 +1.000UO2+2 -4.000H+ +2.000H2O + log_k +15.93 + delta_h -131.360 #kJ/mol +# Enthalpy of formation: -2002.300 kJ/mol 92GRE/FUG + -analytic -70.83284E-1 00.00000E+0 68.61411E+2 00.00000E+0 00.00000E+0 UO4Li2(s) -UO4Li2 = 2.000Li+ + 1.000UO2+2 - 4.000H+ + 2.000H2O - log_k 27.940 - delta_h -179.400 #kJ/mol - # Enthalpy of formation: -1968.2 #kJ/mol #92GRE/FUG - -analytic -3.48948E+0 0E+0 9.3707E+3 0E+0 0E+0 +UO4Li2 = +1.000UO2+2 -4.000H+ +2.000H2O +2.000Li+ + log_k +27.94 + delta_h -179.400 #kJ/mol +# Enthalpy of formation: -1968.200 kJ/mol 92GRE/FUG + -analytic -34.89531E-1 00.00000E+0 93.70715E+2 00.00000E+0 00.00000E+0 UO4Mg(cr) -UO4Mg = 1.000Mg+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O - log_k 23.230 - delta_h -200.360 #kJ/mol - # Enthalpy of formation: -1857.3 #kJ/mol #92GRE/FUG - -analytic -1.18715E+1 0E+0 1.04655E+4 0E+0 0E+0 +UO4Mg = +1.000Mg+2 +1.000UO2+2 -4.000H+ +2.000H2O + log_k +23.23 + delta_h -200.360 #kJ/mol +# Enthalpy of formation: -1857.300 kJ/mol 92GRE/FUG + -analytic -11.87157E+0 00.00000E+0 10.46553E+3 00.00000E+0 00.00000E+0 UO4Na2(alfa) -UO4Na2 = 2.000Na+ + 1.000UO2+2 - 4.000H+ + 2.000H2O - log_k 30.030 - delta_h -173.640 #kJ/mol - # Enthalpy of formation: -1897.7 #kJ/mol #92GRE/FUG - -analytic -3.90378E-1 0E+0 9.06984E+3 0E+0 0E+0 +UO4Na2 = +2.000Na+ +1.000UO2+2 -4.000H+ +2.000H2O + log_k +30.03 + delta_h -173.640 #kJ/mol +# Enthalpy of formation: -1897.700 kJ/mol 92GRE/FUG + -analytic -39.04222E-2 00.00000E+0 90.69849E+2 00.00000E+0 00.00000E+0 UO4Na3(cr) -UO4Na3 = 3.000Na+ + 1.000UO2+ - 4.000H+ + 2.000H2O - log_k 56.280 - delta_h -293.807 #kJ/mol - # Enthalpy of formation: -2024 #kJ/mol #92GRE/FUG - -analytic 4.8073E+0 0E+0 1.53466E+4 0E+0 0E+0 +UO4Na3 = +3.000Na+ +1.000UO2+ -4.000H+ +2.000H2O + log_k +56.28 + delta_h -293.807 #kJ/mol +# Enthalpy of formation: -2024.000 kJ/mol 92GRE/FUG + -analytic 48.07223E-1 00.00000E+0 15.34661E+3 00.00000E+0 00.00000E+0 UO4Sr(alfa) -UO4Sr = 1.000Sr+2 + 1.000UO2+2 - 4.000H+ + 2.000H2O - log_k 19.160 - delta_h -151.960 #kJ/mol - # Enthalpy of formation: -1989.6 #kJ/mol #92GRE/FUG - -analytic -7.46221E+0 0E+0 7.93741E+3 0E+0 0E+0 +UO4Sr = +1.000Sr+2 +1.000UO2+2 -4.000H+ +2.000H2O + log_k +19.16 + delta_h -151.960 #kJ/mol +# Enthalpy of formation: -1989.600 kJ/mol 92GRE/FUG + -analytic -74.62249E-1 00.00000E+0 79.37424E+2 00.00000E+0 00.00000E+0 UO6Ba3(cr) -UO6Ba3 = 3.000Ba+2 + 1.000UO2+2 - 8.000H+ + 4.000H2O - log_k 92.700 - delta_h -556.320 #kJ/mol - # Enthalpy of formation: -3210.4 #kJ/mol #92GRE/FUG - -analytic -4.76294E+0 0E+0 2.90586E+4 0E+0 0E+0 - -US2(cr) -US2 = 1.000U+4 - 2.000H+ + 2.000HS- - log_k -2.430 - delta_h -103.400 #kJ/mol - # Enthalpy of formation: -520.4 #kJ/mol #92GRE/FUG - -analytic -2.05449E+1 0E+0 5.40095E+3 0E+0 0E+0 - -USe2(beta) -USe2 = 1.000U+4 - 2.000H+ + 2.000HSe- - log_k 2.820 - delta_h -135.600 #kJ/mol - # Enthalpy of formation: -427 #kJ/mol #92GRE/FUG - -analytic -2.09361E+1 0E+0 7.08287E+3 0E+0 0E+0 +UO6Ba3 = +3.000Ba+2 +1.000UO2+2 -8.000H+ +4.000H2O + log_k +92.70 + delta_h -556.320 #kJ/mol +# Enthalpy of formation: -3210.400 kJ/mol 92GRE/FUG + -analytic -47.63080E-1 00.00000E+0 29.05862E+3 00.00000E+0 00.00000E+0 Uraninite -UO2 = 1.000U+4 - 4.000H+ + 2.000H2O - log_k -4.850 - delta_h -77.860 #kJ/mol - # Enthalpy of formation: -1085 #kJ/mol #92GRE/FUG - -analytic -1.84905E+1 0E+0 4.06691E+3 0E+0 0E+0 +UO2 = +1.000U+4 -4.000H+ +2.000H2O + log_k -4.85 + delta_h -77.860 #kJ/mol +# Enthalpy of formation: -1085.000 kJ/mol 92GRE/FUG + -analytic -18.49049E+0 00.00000E+0 40.66911E+2 00.00000E+0 00.00000E+0 Uranophane -Ca(UO2)2(SiO3OH)2:5H2O = 1.000Ca+2 + 2.000UO2+2 - 6.000H+ + 2.000H4(SiO4) + 5.000H2O - log_k 9.420 #92NGU/SIL - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic 9.42E+0 0E+0 0E+0 0E+0 0E+0 +Ca(UO2)2(SiO3OH)2:5H2O = +1.000Ca+2 +2.000UO2+2 -6.000H+ +2.000H4(SiO4) +5.000H2O + log_k +11.52 #20GRE/GAO + -analytic 11.52000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +US2(cr) +US2 = +1.000U+4 -2.000H+ +2.000HS- + log_k -2.43 + delta_h -103.400 #kJ/mol +# Enthalpy of formation: -520.400 kJ/mol 92GRE/FUG + -analytic -20.54490E+0 00.00000E+0 54.00958E+2 00.00000E+0 00.00000E+0 + +USe2(beta) +USe2 = +1.000U+4 -2.000H+ +2.000HSe- + log_k +2.82 + delta_h -135.600 #kJ/mol +# Enthalpy of formation: -427.000 kJ/mol 92GRE/FUG + -analytic -20.93610E+0 00.00000E+0 70.82881E+2 00.00000E+0 00.00000E+0 Vaesite -NiS2 = 1.000Ni+2 + 2.000HS- - 1.000H2O + 0.500O2 - log_k -60.960 - delta_h 320.151 #kJ/mol - # Enthalpy of formation: -128 #kJ/mol #05GAM/BUG - -analytic -4.87203E+0 0E+0 -1.67226E+4 0E+0 0E+0 +NiS2 = +1.000Ni+2 -2.000H+ -2.000e- +2.000HS- + log_k -17.97 + delta_h +40.388 #kJ/mol +# Enthalpy of formation: -128.000 kJ/mol 05GAM/BUG + -analytic -10.89433E+0 00.00000E+0 -21.09612E+2 00.00000E+0 00.00000E+0 Valentinite -Sb2O3 = 2.000Sb(OH)3 - 3.000H2O - log_k -8.480 #52GAY/GAR in 76BAE/MES - delta_h 18.500 #kJ/mol - # Enthalpy of formation: -708.77 #kJ/mol #62MAH in 03ZOT/SHI - -analytic -5.23894E+0 0E+0 -9.66321E+2 0E+0 0E+0 +Sb2O3 = +2.000Sb(OH)3 -3.000H2O + log_k -8.48 + delta_h +18.474 #kJ/mol +# Enthalpy of formation: -708.770 kJ/mol 62MAH in 03ZOT/SHI + -analytic -52.43494E-1 00.00000E+0 -96.49642E+1 00.00000E+0 00.00000E+0 Vaterite -CaCO3 = 1.000Ca+2 + 1.000CO3-2 - log_k -7.900 - delta_h -14.930 #kJ/mol - # Enthalpy of formation: -1203.3 #kJ/mol #87GAR/PAR - -analytic -1.05156E+1 0E+0 7.79847E+2 0E+0 0E+0 - -Vermiculite-Ca -Ca0.43Mg3Si3.14Al0.86O10(OH)2 = 0.430Ca+2 + 3.000Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O - log_k 39.550 - delta_h -377.538 #kJ/mol - # Enthalpy of formation: -6148.06 #kJ/mol #15BLA/VIE - -analytic -2.65917E+1 0E+0 1.97202E+4 0E+0 0E+0 - -Vermiculite-K -K0.86Mg3.00Si3.14Al0.86O10(OH)2 = 3.000Mg+2 + 0.860K+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O - log_k 37.440 - delta_h -335.539 #kJ/mol - # Enthalpy of formation: -6173.41 #kJ/mol #15BLA/VIE - -analytic -2.13438E+1 0E+0 1.75264E+4 0E+0 0E+0 - -Vermiculite-Mg -Mg0.43Mg3Si3.14Al0.86O10(OH)2 = 3.430Mg+2 + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O - log_k 38.040 - delta_h -379.808 #kJ/mol - # Enthalpy of formation: -6113.11 #kJ/mol #15BLA/VIE - -analytic -2.84994E+1 0E+0 1.98387E+4 0E+0 0E+0 - -Vermiculite-Na -Na0.86Mg3.00Si3.14Al0.86O10(OH)2 = 3.000Mg+2 + 0.860Na+ + 0.860Al+3 - 9.440H+ + 3.140H4(SiO4) - 0.560H2O - log_k 38.390 - delta_h -355.541 #kJ/mol - # Enthalpy of formation: -6143.26 #kJ/mol #15BLA/VIE - -analytic -2.3898E+1 0E+0 1.85712E+4 0E+0 0E+0 +CaCO3 = +1.000Ca+2 +1.000CO3-2 + log_k -7.90 + delta_h -14.930 #kJ/mol +# Enthalpy of formation: -1203.300 kJ/mol 87GAR/PAR + -analytic -10.51562E+0 00.00000E+0 77.98482E+1 00.00000E+0 00.00000E+0 Vermiculite_SO -(Ca0.445)(Si2.778Al1.222)(Al0.216Fe0.226Fe0.028Mg2.475)O10(OH)2 = 0.445Ca+2 + 2.475Mg+2 + 0.226Fe+3 + 1.438Al+3 + 2.778H4(SiO4) + 0.028Fe+2 + 0.888H2O - 10.888H+ - log_k 45.910 - delta_h -463.877 #kJ/mol - # Enthalpy of formation: -6034.41 #kJ/mol #13GAI/BLA - -analytic -3.53576E+1 0E+0 2.42299E+4 0E+0 0E+0 +(Ca0.445)(Si2.778Al1.222)(Al0.216Fe0.226Fe0.028Mg2.475)O10(OH)2 = +0.445Ca+2 +2.475Mg+2 +0.226Fe+3 +0.028Fe+2 +1.438Al+3 -10.888H+ +2.778H4(SiO4) +0.888H2O + log_k +45.88 + delta_h -464.124 #kJ/mol +# Enthalpy of formation: -6034.410 kJ/mol 13GAI/BLA + -analytic -35.43103E+0 00.00000E+0 24.24288E+3 00.00000E+0 00.00000E+0 + -Vm 148.360 + +Vermiculite-Ca +Ca0.43Mg3Si3.14Al0.86O10(OH)2 = +0.430Ca+2 +3.000Mg+2 +0.860Al+3 -9.440H+ +3.140H4(SiO4) -0.560H2O + log_k +39.55 + delta_h -377.538 #kJ/mol +# Enthalpy of formation: -6148.060 kJ/mol 15BLA/VIE + -analytic -26.59182E+0 00.00000E+0 19.72018E+3 00.00000E+0 00.00000E+0 + -Vm 149.800 + +Vermiculite-K +K0.86Mg3.00Si3.14Al0.86O10(OH)2 = +3.000Mg+2 +0.860K+ +0.860Al+3 -9.440H+ +3.140H4(SiO4) -0.560H2O + log_k +37.44 + delta_h -335.539 #kJ/mol +# Enthalpy of formation: -6173.410 kJ/mol 15BLA/VIE + -analytic -21.34391E+0 00.00000E+0 17.52642E+3 00.00000E+0 00.00000E+0 + -Vm 147.560 + +Vermiculite-Mg +Mg0.43Mg3Si3.14Al0.86O10(OH)2 = +3.430Mg+2 +0.860Al+3 -9.440H+ +3.140H4(SiO4) -0.560H2O + log_k +38.04 + delta_h -379.808 #kJ/mol +# Enthalpy of formation: -6113.110 kJ/mol 15BLA/VIE + -analytic -28.49951E+0 00.00000E+0 19.83875E+3 00.00000E+0 00.00000E+0 + -Vm 139.690 + +Vermiculite-Na +Na0.86Mg3.00Si3.14Al0.86O10(OH)2 = +3.000Mg+2 +0.860Na+ +0.860Al+3 -9.440H+ +3.140H4(SiO4) -0.560H2O + log_k +38.39 + delta_h -355.541 #kJ/mol +# Enthalpy of formation: -6143.260 kJ/mol 15BLA/VIE + -analytic -23.89811E+0 00.00000E+0 18.57120E+3 00.00000E+0 00.00000E+0 + -Vm 145.710 Vivianite -Fe3(PO4)2:8H2O = 3.000Fe+2 - 4.000H+ + 2.000H2(PO4)- + 8.000H2O - log_k 3.120 - delta_h -9.561 #kJ/mol - # Enthalpy of formation: -5152.279 #kJ/mol - -analytic 1.44499E+0 0E+0 4.99405E+2 0E+0 0E+0 +Fe3(PO4)2:8H2O = +3.000Fe+2 -4.000H+ +2.000H2(PO4)- +8.000H2O + log_k +3.12 #20LEM/PAL + -analytic 31.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Wairakite -CaAl2Si4O12:2H2O = 1.000Ca+2 + 2.000Al+3 - 8.000H+ + 4.000H4(SiO4) - 2.000H2O - log_k 14.440 - delta_h -246.216 #kJ/mol - # Enthalpy of formation: -6646.7 #kJ/mol #96KIS/NAV - -analytic -2.86951E+1 0E+0 1.28607E+4 0E+0 0E+0 +CaAl2Si4O12:2H2O = +1.000Ca+2 +2.000Al+3 -8.000H+ +4.000H4(SiO4) -2.000H2O + log_k +14.42 + delta_h -246.216 #kJ/mol +# Enthalpy of formation: -6646.700 kJ/mol 96KIS/NAV + -analytic -28.71519E+0 00.00000E+0 12.86076E+3 00.00000E+0 00.00000E+0 + -Vm 193.560 Witherite -Ba(CO3) = 1.000Ba+2 + 1.000CO3-2 - log_k -8.560 #86BUS/PLU - delta_h 2.941 #kJ/mol #86BUS/PLU - # Enthalpy of formation: -1212.971 #kJ/mol - -analytic -8.04476E+0 0E+0 -1.53619E+2 0E+0 0E+0 +Ba(CO3) = +1.000Ba+2 +1.000CO3-2 + log_k -8.56 #86BUS/PLU + delta_h +2.941 #kJ/mol 86BUS/PLU +# Enthalpy of formation: -1212.971 kJ/mol + -analytic -80.44759E-1 00.00000E+0 -15.36191E+1 00.00000E+0 00.00000E+0 Xonotlite -Ca6Si6O17(OH)2 = 6.000Ca+2 - 12.000H+ + 6.000H4(SiO4) - 5.000H2O - log_k 91.340 #10BLA/BOU1 - delta_h -573.864 #kJ/mol - # Enthalpy of formation: -10022.15 #kJ/mol #56NEW - -analytic -9.19651E+0 0E+0 2.9975E+4 0E+0 0E+0 +Ca6Si6O17(OH)2 = +6.000Ca+2 -12.000H+ +6.000H4(SiO4) -5.000H2O + log_k +91.34 #10BLA/BOU1 + delta_h -573.864 #kJ/mol +# Enthalpy of formation: -10022.150kJ/mol 56NEW + -analytic -91.96657E-1 00.00000E+0 29.97500E+3 00.00000E+0 00.00000E+0 + -Vm 256.900 Zeolite_CaP -Ca2Al4Si4O16:9H2O = 2.000Ca+2 + 4.000Al+3 - 16.000H+ + 4.000H4(SiO4) + 9.000H2O - log_k 45.150 #09BLA - delta_h -527.736 #kJ/mol - # Enthalpy of formation: -11129.11 #kJ/mol #09BLA - -analytic -4.73052E+1 0E+0 2.75655E+4 0E+0 0E+0 +Ca2Al4Si4O16:9H2O = +2.000Ca+2 +4.000Al+3 -16.000H+ +4.000H4(SiO4) +9.000H2O + log_k +45.15 #09BLA + delta_h -527.736 #kJ/mol +# Enthalpy of formation: -11129.110kJ/mol 09BLA + -analytic -47.30538E+0 00.00000E+0 27.56557E+3 00.00000E+0 00.00000E+0 + -Vm 305.700 + +Zn(cr) +Zn = +1.000Zn+2 +2.000e- + log_k +25.79 + delta_h -153.390 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic -10.82774E-1 00.00000E+0 80.12118E+2 00.00000E+0 00.00000E+0 Zn(SeO4):6H2O(s) -Zn(SeO4):6H2O = 1.000Zn+2 + 1.000SeO4-2 + 6.000H2O - log_k -1.538 #05OLI/NOL - delta_h -13.330 #kJ/mol - # Enthalpy of formation: -2458.54 #kJ/mol #05OLI/NOL - -analytic -3.87331E+0 0E+0 6.96273E+2 0E+0 0E+0 +Zn(SeO4):6H2O = +1.000Zn+2 +1.000SeO4-2 +6.000H2O + log_k -1.54 #05OLI/NOL + delta_h -13.330 #kJ/mol +# Enthalpy of formation: -2458.540 kJ/mol 05OLI/NOL + -analytic -38.75316E-1 00.00000E+0 69.62744E+1 00.00000E+0 00.00000E+0 Zn3(AsO4)2(s) -Zn3(AsO4)2 = 3.000Zn+2 + 2.000AsO4-3 - log_k -27.450 - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -2.745E+1 0E+0 0E+0 0E+0 0E+0 +Zn3(AsO4)2 = +3.000Zn+2 +2.000AsO4-3 + log_k -27.45 + -analytic -27.45000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 ZnB2O4(s) -ZnB2O4 = 1.000Zn+2 + 2.000B(OH)4- - 4.000H2O - log_k -10.190 #91BAL/NOR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -1.019E+1 0E+0 0E+0 0E+0 0E+0 - -Zr(HPO4)2(alfa) -Zr(HPO4)2 = - 2.000H+ + 2.000H2(PO4)- + 1.000Zr+4 - log_k -32.270 - delta_h -47.500 #kJ/mol - # Enthalpy of formation: -3166.2 #kJ/mol #05BRO/CUR - -analytic -4.05916E+1 0E+0 2.48109E+3 0E+0 0E+0 - -Zr(HPO4)2:H2O(cr) -Zr(HPO4)2:H2O = - 2.000H+ + 2.000H2(PO4)- + 1.000Zr+4 + 1.000H2O - log_k -27.080 #05BRO/CUR - delta_h -33.430 #kJ/mol - # Enthalpy of formation: -3466.1 #kJ/mol #05BRO/CUR - -analytic -3.29367E+1 0E+0 1.74617E+3 0E+0 0E+0 - -Zr(OH)4(am,aged) -Zr(OH)4 = - 4.000H+ + 1.000Zr+4 + 4.000H2O - log_k -5.550 #Recalculated from 04EKB/KAL in 05BRO/CUR - # delta_h 0.000 #kJ/mol - # Enthalpy of formation: #kJ/mol - -analytic -5.55E+0 0E+0 0E+0 0E+0 0E+0 - -Zr(OH)4(am,fresh) -Zr(OH)4 = - 4.000H+ + 1.000Zr+4 + 4.000H2O - log_k -3.240 #05BRO/CUR - delta_h -89.620 #kJ/mol - # Enthalpy of formation: -1662.2 #kJ/mol #05BRO/CUR - -analytic -1.89407E+1 0E+0 4.68117E+3 0E+0 0E+0 - -Zr(SO4)2(cr) -Zr(SO4)2 = 2.000SO4-2 + 1.000Zr+4 - log_k 1.240 - delta_h -181.980 #kJ/mol - # Enthalpy of formation: -2245.2 #kJ/mol #05BRO/CUR - -analytic -3.06415E+1 0E+0 9.50546E+3 0E+0 0E+0 - -Zr(SO4)2:4H2O(s) -Zr(SO4)2:4H2O = 2.000SO4-2 + 1.000Zr+4 + 4.000H2O - log_k -7.650 - delta_h -99.600 #kJ/mol - # Enthalpy of formation: -3470.9 #kJ/mol #05BRO/CUR - -analytic -2.50991E+1 0E+0 5.20246E+3 0E+0 0E+0 +ZnB2O4 = +1.000Zn+2 +2.000B(OH)4- -4.000H2O + log_k -10.19 #91BAL/NOR + -analytic -10.19000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 Zr(cr) -Zr = 1.000Zr+4 + 2.000H2O - 4.000H+ - 1.000O2 - log_k 178.570 - delta_h -1168.026 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #05BRO/CUR - -analytic -2.60591E+1 0E+0 6.10102E+4 0E+0 0E+0 +Zr = +4.000e- +1.000Zr+4 + log_k +92.59 + delta_h -608.500 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 05BRO/CUR + -analytic -14.01462E+0 00.00000E+0 31.78417E+3 00.00000E+0 00.00000E+0 + +Zr(HPO4)2(alfa) +Zr(HPO4)2 = -2.000H+ +2.000H2(PO4)- +1.000Zr+4 + log_k -32.27 + delta_h -47.500 #kJ/mol +# Enthalpy of formation: -3166.200 kJ/mol 05BRO/CUR + -analytic -40.59164E+0 00.00000E+0 24.81098E+2 00.00000E+0 00.00000E+0 + +Zr(HPO4)2:H2O(cr) +Zr(HPO4)2:H2O = -2.000H+ +2.000H2(PO4)- +1.000Zr+4 +1.000H2O + log_k -27.08 #05BRO/CUR + delta_h -33.430 #kJ/mol +# Enthalpy of formation: -3466.100 kJ/mol 05BRO/CUR + -analytic -32.93668E+0 00.00000E+0 17.46171E+2 00.00000E+0 00.00000E+0 + +Zr(OH)4(am,aged) +Zr(OH)4 = -4.000H+ +1.000Zr+4 +4.000H2O + log_k -5.55 #Recalculated from 04EKB/KAL in 05BRO/CUR + -analytic -55.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +Zr(OH)4(am,fresh) +Zr(OH)4 = -4.000H+ +1.000Zr+4 +4.000H2O + log_k -3.24 #05BRO/CUR + delta_h -89.620 #kJ/mol +# Enthalpy of formation: -1662.200 kJ/mol 05BRO/CUR + -analytic -18.94075E+0 00.00000E+0 46.81179E+2 00.00000E+0 00.00000E+0 + +Zr(SO4)2(cr) +Zr(SO4)2 = +2.000SO4-2 +1.000Zr+4 + log_k +1.24 + delta_h -181.980 #kJ/mol +# Enthalpy of formation: -2245.200 kJ/mol 05BRO/CUR + -analytic -30.64153E+0 00.00000E+0 95.05477E+2 00.00000E+0 00.00000E+0 + +Zr(SO4)2:4H2O(s) +Zr(SO4)2:4H2O = +2.000SO4-2 +1.000Zr+4 +4.000H2O + log_k -7.65 + delta_h -99.600 #kJ/mol +# Enthalpy of formation: -3470.900 kJ/mol 05BRO/CUR + -analytic -25.09917E+0 00.00000E+0 52.02470E+2 00.00000E+0 00.00000E+0 ZrBr4(cr) -ZrBr4 = 4.000Br- + 1.000Zr+4 - log_k 38.520 - delta_h -334.640 #kJ/mol - # Enthalpy of formation: -759.5 #kJ/mol #05BRO/CUR - -analytic -2.01063E+1 0E+0 1.74794E+4 0E+0 0E+0 +ZrBr4 = +4.000Br- +1.000Zr+4 + log_k +38.52 + delta_h -334.640 #kJ/mol +# Enthalpy of formation: -759.500 kJ/mol 05BRO/CUR + -analytic -20.10641E+0 00.00000E+0 17.47946E+3 00.00000E+0 00.00000E+0 ZrCl(s) -ZrCl = 1.000Cl- + 1.000Zr+4 + 1.500H2O - 3.000H+ - 0.750O2 - log_k 133.725 - delta_h -904.025 #kJ/mol - # Enthalpy of formation: -291.2 #kJ/mol #05BRO/CUR - -analytic -2.46531E+1 0E+0 4.72204E+4 0E+0 0E+0 +ZrCl = +3.000e- +1.000Cl- +1.000Zr+4 + log_k +69.24 + delta_h -484.380 #kJ/mol +# Enthalpy of formation: -291.200 kJ/mol 05BRO/CUR + -analytic -15.61973E+0 00.00000E+0 25.30093E+3 00.00000E+0 00.00000E+0 ZrCl2(s) -ZrCl2 = 2.000Cl- + 1.000Zr+4 + 1.000H2O - 2.000H+ - 0.500O2 - log_k 94.640 - delta_h -679.623 #kJ/mol - # Enthalpy of formation: -542.8 #kJ/mol #05BRO/CUR - -analytic -2.44247E+1 0E+0 3.54991E+4 0E+0 0E+0 +ZrCl2 = +2.000e- +2.000Cl- +1.000Zr+4 + log_k +51.65 + delta_h -399.860 #kJ/mol +# Enthalpy of formation: -542.800 kJ/mol 05BRO/CUR + -analytic -18.40246E+0 00.00000E+0 20.88614E+3 00.00000E+0 00.00000E+0 ZrCl3(s) -ZrCl3 = 3.000Cl- + 1.000Zr+4 + 0.500H2O - 1.000H+ - 0.250O2 - log_k 62.215 - delta_h -489.522 #kJ/mol - # Enthalpy of formation: -760.1 #kJ/mol #05BRO/CUR - -analytic -2.35454E+1 0E+0 2.55695E+4 0E+0 0E+0 +ZrCl3 = +1.000e- +3.000Cl- +1.000Zr+4 + log_k +40.72 + delta_h -349.640 #kJ/mol +# Enthalpy of formation: -760.100 kJ/mol 05BRO/CUR + -analytic -20.53430E+0 00.00000E+0 18.26297E+3 00.00000E+0 00.00000E+0 ZrCl4(s) -ZrCl4 = 4.000Cl- + 1.000Zr+4 - log_k 28.600 - delta_h -296.020 #kJ/mol - # Enthalpy of formation: -980.8 #kJ/mol #05BRO/CUR - -analytic -2.32604E+1 0E+0 1.54622E+4 0E+0 0E+0 +ZrCl4 = +4.000Cl- +1.000Zr+4 + log_k +28.60 + delta_h -296.020 #kJ/mol +# Enthalpy of formation: -980.800 kJ/mol 05BRO/CUR + -analytic -23.26048E+0 00.00000E+0 15.46220E+3 00.00000E+0 00.00000E+0 ZrF2(s) -ZrF2 = 2.000F- + 1.000Zr+4 + 1.000H2O - 2.000H+ - 0.500O2 - log_k 75.600 - delta_h -602.963 #kJ/mol - # Enthalpy of formation: -956 #kJ/mol #97VIS/COR - -analytic -3.00344E+1 0E+0 3.14949E+4 0E+0 0E+0 +ZrF2 = +2.000e- +2.000F- +1.000Zr+4 + log_k +32.61 + delta_h -323.200 #kJ/mol +# Enthalpy of formation: -956.000 kJ/mol 97VIS/COR + -analytic -24.01221E+0 00.00000E+0 16.88191E+3 00.00000E+0 00.00000E+0 ZrF3(s) -ZrF3 = 3.000F- + 1.000Zr+4 + 0.500H2O - 1.000H+ - 0.250O2 - log_k 24.295 - delta_h -321.432 #kJ/mol - # Enthalpy of formation: -1433 #kJ/mol #97VIS/COR - -analytic -3.20173E+1 0E+0 1.67895E+4 0E+0 0E+0 +ZrF3 = +1.000e- +3.000F- +1.000Zr+4 + log_k +2.80 + delta_h -181.550 #kJ/mol +# Enthalpy of formation: -1433.000 kJ/mol 97VIS/COR + -analytic -29.00619E+0 00.00000E+0 94.83017E+2 00.00000E+0 00.00000E+0 ZrF4(beta) -ZrF4 = 4.000F- + 1.000Zr+4 - log_k -27.250 - delta_h -38.600 #kJ/mol - # Enthalpy of formation: -1911.3 #kJ/mol #05BRO/CUR - -analytic -3.40124E+1 0E+0 2.01622E+3 0E+0 0E+0 +ZrF4 = +4.000F- +1.000Zr+4 + log_k -27.25 + delta_h -38.600 #kJ/mol +# Enthalpy of formation: -1911.300 kJ/mol 05BRO/CUR + -analytic -34.01243E+0 00.00000E+0 20.16218E+2 00.00000E+0 00.00000E+0 ZrI4(cr) -ZrI4 = 4.000I- + 1.000Zr+4 - log_k 44.590 - delta_h -346.720 #kJ/mol - # Enthalpy of formation: -488.9 #kJ/mol #05BRO/CUR - -analytic -1.61526E+1 0E+0 1.81104E+4 0E+0 0E+0 +ZrI4 = +4.000I- +1.000Zr+4 + log_k +44.59 + delta_h -346.720 #kJ/mol +# Enthalpy of formation: -488.900 kJ/mol 05BRO/CUR + -analytic -16.15274E+0 00.00000E+0 18.11045E+3 00.00000E+0 00.00000E+0 ZrO2(cr) -ZrO2 = - 4.000H+ + 1.000Zr+4 + 2.000H2O - log_k -7.000 - delta_h -79.560 #kJ/mol - # Enthalpy of formation: -1100.6 #kJ/mol #05BRO/CUR - -analytic -2.09383E+1 0E+0 4.1557E+3 0E+0 0E+0 +ZrO2 = -4.000H+ +1.000Zr+4 +2.000H2O + log_k -7.00 + delta_h -79.560 #kJ/mol +# Enthalpy of formation: -1100.600 kJ/mol 05BRO/CUR + -analytic -20.93831E+0 00.00000E+0 41.55708E+2 00.00000E+0 00.00000E+0 ZrSiO4(s) -ZrSiO4 = - 4.000H+ + 1.000H4(SiO4) + 1.000Zr+4 - log_k -14.360 - delta_h -35.494 #kJ/mol - # Enthalpy of formation: -2034.2 #kJ/mol #05BRO/CUR - -analytic -2.05783E+1 0E+0 1.85398E+3 0E+0 0E+0 - -illite-FeIII -K0.85Fe0.25Al2.6Si3.15O10(OH)2 = 0.850K+ + 0.250Fe+3 + 2.600Al+3 - 9.400H+ + 3.150H4(SiO4) - 0.600H2O - log_k 12.370 - delta_h -262.282 #kJ/mol - # Enthalpy of formation: -5795.39 #kJ/mol #15BLA/VIE - -analytic -3.35798E+1 0E+0 1.36999E+4 0E+0 0E+0 - - +ZrSiO4 = -4.000H+ +1.000H4(SiO4) +1.000Zr+4 + log_k -14.36 + delta_h -35.494 #kJ/mol +# Enthalpy of formation: -2034.200 kJ/mol 05BRO/CUR + -analytic -20.57828E+0 00.00000E+0 18.53981E+2 00.00000E+0 00.00000E+0 # PMATCH GASES CH4(g) -CH4 = 2.000H+ + 1.000CO3-2 + 1.000H2O - 2.000O2 - log_k 130.910 - delta_h -861.919 #kJ/mol - # Enthalpy of formation: -74.873 #kJ/mol #98CHA - -analytic -2.00915E+1 0E+0 4.50211E+4 0E+0 0E+0 - -CO(g) -CO = 2.000H+ + 1.000CO3-2 - 1.000H2O - 0.500O2 - log_k 28.350 - delta_h -272.803 #kJ/mol - # Enthalpy of formation: -110.53 #kJ/mol #89COX/WAG - -analytic -1.9443E+1 0E+0 1.42495E+4 0E+0 0E+0 - -CO2(g) -CO2 = 2.000H+ + 1.000CO3-2 - 1.000H2O - log_k -18.150 - delta_h 4.110 #kJ/mol - # Enthalpy of formation: -393.51 #kJ/mol #89COX/WAG - -analytic -1.743E+1 0E+0 -2.1468E+2 0E+0 0E+0 +CH4 = +10.000H+ +8.000e- +1.000CO3-2 -3.000H2O + log_k -41.05 + delta_h +257.133 #kJ/mol +# Enthalpy of formation: -74.873 kJ/mol 98CHA + -analytic 39.97768E-1 00.00000E+0 -13.43099E+3 00.00000E+0 00.00000E+0 Cl2(g) -Cl2 = 2.000Cl- - 1.000H2O + 2.000H+ + 0.500O2 - log_k 2.990 - delta_h -54.397 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #89COX/WAG - -analytic -6.53993E+0 0E+0 2.84135E+3 0E+0 0E+0 +Cl2 = -2.000e- +2.000Cl- + log_k +45.98 + delta_h -334.160 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic -12.56232E+0 00.00000E+0 17.45439E+3 00.00000E+0 00.00000E+0 + +CO(g) +CO = +4.000H+ +2.000e- +1.000CO3-2 -2.000H2O + log_k -14.64 + delta_h +6.960 #kJ/mol +# Enthalpy of formation: -110.530 kJ/mol 89COX/WAG + -analytic -13.42066E+0 00.00000E+0 -36.35461E+1 00.00000E+0 00.00000E+0 + +CO2(g) +CO2 = +2.000H+ +1.000CO3-2 -1.000H2O + log_k -18.15 + delta_h +4.110 #kJ/mol +# Enthalpy of formation: -393.510 kJ/mol 89COX/WAG + -analytic -17.42996E+0 00.00000E+0 -21.46803E+1 00.00000E+0 00.00000E+0 + +F2(g) +F2 = -2.000e- +2.000F- + log_k +98.64 + delta_h -670.700 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic -18.86160E+0 00.00000E+0 35.03310E+3 00.00000E+0 00.00000E+0 H2(g) -H2 = 1.000H2O - 0.500O2 - log_k 42.990 - delta_h -279.763 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol #89COX/WAG - -analytic -6.0223E+0 0E+0 1.4613E+4 0E+0 0E+0 +H2 = +2.000H+ +2.000e- + log_k +0.00 + delta_h +0.000 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 H2O(g) -H2O = 1.000H2O - log_k 1.500 - delta_h -44.004 #kJ/mol - # Enthalpy of formation: -241.826 #kJ/mol #89COX/WAG - -analytic -6.20916E+0 0E+0 2.29849E+3 0E+0 0E+0 +H2O = +2.000H+ +2.000e- +0.500O2 + log_k -41.50 + delta_h +235.759 #kJ/mol +# Enthalpy of formation: -241.826 kJ/mol 89COX/WAG + -analytic -19.67962E-2 00.00000E+0 -12.31455E+3 00.00000E+0 00.00000E+0 H2S(g) -H2S = 1.000H+ + 1.000HS- - log_k -8.000 - delta_h 4.300 #kJ/mol - # Enthalpy of formation: -20.6 #kJ/mol #89COX/WAG - -analytic -7.24667E+0 0E+0 -2.24604E+2 0E+0 0E+0 +H2S = +1.000H+ +1.000HS- + log_k -8.00 + delta_h +4.300 #kJ/mol +# Enthalpy of formation: -20.600 kJ/mol 89COX/WAG + -analytic -72.46672E-1 00.00000E+0 -22.46046E+1 00.00000E+0 00.00000E+0 HCl(g) -HCl = 1.000H+ + 1.000Cl- - log_k 6.290 - delta_h -74.770 #kJ/mol - # Enthalpy of formation: -92.31 #kJ/mol #89COX/WAG - -analytic -6.80912E+0 0E+0 3.9055E+3 0E+0 0E+0 +HCl = +1.000H+ +1.000Cl- + log_k +6.29 + delta_h -74.770 #kJ/mol +# Enthalpy of formation: -92.310 kJ/mol 89COX/WAG + -analytic -68.09142E-1 00.00000E+0 39.05509E+2 00.00000E+0 00.00000E+0 + +Hg(CH3)2(g) +Hg(CH3)2 = -2.000H+ +2.000CH4 +1.000Hg+2 + log_k -8.82 #18BLA/BUR + -analytic -88.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + +N2(g) +N2 = +12.000H+ +10.000e- +2.000NO3- -6.000H2O + log_k -210.45 + delta_h +1301.280 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic 17.52447E+0 00.00000E+0 -67.97059E+3 00.00000E+0 00.00000E+0 O2(g) -O2 = 1.000O2 - log_k -2.900 - delta_h -12.134 #kJ/mol - # Enthalpy of formation: 0 #kJ/mol - -analytic -5.02578E+0 0E+0 6.33802E+2 0E+0 0E+0 +O2 = +1.000O2 + log_k -2.90 + delta_h -12.134 #kJ/mol +# Enthalpy of formation: +0.000 kJ/mol 89COX/WAG + -analytic -50.25786E-1 00.00000E+0 63.38030E+1 00.00000E+0 00.00000E+0 SO2(g) -SO2 = 2.000H+ + 1.000SO3-2 - 1.000H2O - log_k -8.940 - delta_h -48.420 #kJ/mol - # Enthalpy of formation: -296.81 #kJ/mol #89COX/WAG - -analytic -1.74228E+1 0E+0 2.52915E+3 0E+0 0E+0 +SO2 = +2.000H+ +1.000SO3-2 -1.000H2O + log_k -8.94 + delta_h -48.420 #kJ/mol +# Enthalpy of formation: -296.810 kJ/mol 89COX/WAG + -analytic -17.42282E+0 00.00000E+0 25.29153E+2 00.00000E+0 00.00000E+0 From 1c2e59be9af871f1e5757f2e83120651a4f0b043 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Sat, 18 May 2024 15:07:13 -0600 Subject: [PATCH 30/57] Tony revised latest sit with lsp --- sit.dat | 20524 +++++++++++++++++++++++++++--------------------------- 1 file changed, 10263 insertions(+), 10261 deletions(-) diff --git a/sit.dat b/sit.dat index adc5ecda..2e019ce2 100644 --- a/sit.dat +++ b/sit.dat @@ -1,10 +1,12 @@ + +SOLUTION_SPECIES # PHREEQC database # Thermodynamic database ANDRA - NWS - ONDRAF THERMO_CHIMIE (www.thermochimie-tdb.com) # Version 12a # Name : ThermoChimie project # Database date: 22/08/2023 0:00:00 # Generated by XCheck Tool v5.2.0 -# Comment: +# Comment: tidied with lsp.exe from https://phreeplot.org/lsp/lsp.html SOLUTION_MASTER_SPECIES #element species alk gfw_formula element_gfw @@ -749,13567 +751,13567 @@ ZrNO3+3 ClO4- 0.880 SOLUTION_SPECIES -+1.000Acetate- = Acetate- - log_k +0.00 +Acetate- = Acetate- + log_k 0 # Enthalpy of formation: -486.010 kJ/mol 82WAG/EVA - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Adipate-2 = Adipate-2 - log_k +0.00 - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Adipate-2 = Adipate-2 + log_k 0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Ag+ = Ag+ - log_k +0.00 +Ag+ = Ag+ + log_k 0 # Enthalpy of formation: +105.790 kJ/mol 95SIL/BID - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Al+3 = Al+3 - log_k +0.00 +Al+3 = Al+3 + log_k 0 # Enthalpy of formation: -538.400 kJ/mol 95POK/HEL - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Am+3 = Am+3 - log_k +0.00 +Am+3 = Am+3 + log_k 0 # Enthalpy of formation: -616.700 kJ/mol 95SIL/BID - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000AsO4-3 = AsO4-3 - log_k +0.00 +AsO4-3 = AsO4-3 + log_k 0 # Enthalpy of formation: -888.140 kJ/mol 09RAN/FUG - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000B(OH)4- = B(OH)4- - log_k +0.00 +B(OH)4- = B(OH)4- + log_k 0 # Enthalpy of formation: -1345.116 kJ/mol 99RAR/RAN - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Ba+2 = Ba+2 - log_k +0.00 +Ba+2 = Ba+2 + log_k 0 # Enthalpy of formation: -534.800 kJ/mol 95SIL/BID - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Be+2 = Be+2 - log_k +0.00 +Be+2 = Be+2 + log_k 0 # Enthalpy of formation: -382.800 kJ/mol 89COX/WAG - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Br- = Br- - log_k +0.00 +Br- = Br- + log_k 0 # Enthalpy of formation: -121.410 kJ/mol 95SIL/BID - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Ca+2 = Ca+2 - log_k +0.00 +Ca+2 = Ca+2 + log_k 0 # Enthalpy of formation: -543.000 kJ/mol 89COX/WAG - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Cd+2 = Cd+2 - log_k +0.00 +Cd+2 = Cd+2 + log_k 0 # Enthalpy of formation: -75.920 kJ/mol 89COX/WAG - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Cit-3 = Cit-3 - log_k +0.00 +Cit-3 = Cit-3 + log_k 0 # Enthalpy of formation: -1519.920 kJ/mol 05HUM/AND - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Cl- = Cl- - log_k +0.00 +Cl- = Cl- + log_k 0 # Enthalpy of formation: -167.080 kJ/mol 89COX/WAG - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Cm+3 = Cm+3 - log_k +0.00 +Cm+3 = Cm+3 + log_k 0 # Enthalpy of formation: -615.000 kJ/mol 01KON2 - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Co+2 = Co+2 - log_k +0.00 +Co+2 = Co+2 + log_k 0 # Enthalpy of formation: -57.600 kJ/mol 98PLY/ZHA1 - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000CO3-2 = CO3-2 - log_k +0.00 +CO3-2 = CO3-2 + log_k 0 # Enthalpy of formation: -675.230 kJ/mol 89COX/WAG - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000CrO4-2 = CrO4-2 - log_k +0.00 -# Enthalpy of formation: -879.000 kJ/mol - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +CrO4-2 = CrO4-2 + log_k 0 +# Enthalpy of formation: -879.000 kJ/mol + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Cs+ = Cs+ - log_k +0.00 +Cs+ = Cs+ + log_k 0 # Enthalpy of formation: -258.000 kJ/mol 95SIL/BID - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Cu+2 = Cu+2 - log_k +0.00 +Cu+2 = Cu+2 + log_k 0 # Enthalpy of formation: +64.900 kJ/mol 92GRE/FUG - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000e- = e- - log_k +0.00 +e- = e- + log_k 0 # Enthalpy of formation: +0.000 kJ/mol 89COX/WAG - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Edta-4 = Edta-4 - log_k +0.00 +Edta-4 = Edta-4 + log_k 0 # Enthalpy of formation: -1704.800 kJ/mol 05HUM/AND - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Eu+3 = Eu+3 - log_k +0.00 -# Enthalpy of formation: -605.325 kJ/mol - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Eu+3 = Eu+3 + log_k 0 +# Enthalpy of formation: -605.325 kJ/mol + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000F- = F- - log_k +0.00 +F- = F- + log_k 0 # Enthalpy of formation: -335.350 kJ/mol 95SIL/BID - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Fe+2 = Fe+2 - log_k +0.00 +Fe+2 = Fe+2 + log_k 0 # Enthalpy of formation: -90.295 kJ/mol 13LEM/BER - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000H+ = H+ - log_k +0.00 +H+ = H+ + log_k 0 # Enthalpy of formation: +0.000 kJ/mol 89COX/WAG - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000H2(PO4)- = H2(PO4)- - log_k +0.00 +H2(PO4)- = H2(PO4)- + log_k 0 # Enthalpy of formation: -1302.600 kJ/mol 89COX/WAG - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000H2O = H2O - log_k +0.00 +H2O = H2O + log_k 0 # Enthalpy of formation: -285.830 kJ/mol 89COX/WAG - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000H4(SiO4) = H4(SiO4) - log_k +0.00 -# Enthalpy of formation: -1461.194 kJ/mol - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +H4(SiO4) = H4(SiO4) + log_k 0 +# Enthalpy of formation: -1461.194 kJ/mol + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Hf+4 = Hf+4 - log_k +0.00 +Hf+4 = Hf+4 + log_k 0 # Enthalpy of formation: -628.910 kJ/mol 99VAS/LYT - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Hg+2 = Hg+2 - log_k +0.00 +Hg+2 = Hg+2 + log_k 0 # Enthalpy of formation: +170.210 kJ/mol 89COX/WAG - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000HGlu- = HGlu- - log_k +0.00 - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +HGlu- = HGlu- + log_k 0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000HIsa- = HIsa- - log_k +0.00 - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +HIsa- = HIsa- + log_k 0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Ho+3 = Ho+3 - log_k +0.00 -# Enthalpy of formation: -707.042 kJ/mol - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ho+3 = Ho+3 + log_k 0 +# Enthalpy of formation: -707.042 kJ/mol + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000I- = I- - log_k +0.00 +I- = I- + log_k 0 # Enthalpy of formation: -56.780 kJ/mol 92GRE/FUG - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000K+ = K+ - log_k +0.00 +K+ = K+ + log_k 0 # Enthalpy of formation: -252.140 kJ/mol 89COX/WAG - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Li+ = Li+ - log_k +0.00 +Li+ = Li+ + log_k 0 # Enthalpy of formation: -278.470 kJ/mol 92GRE/FUG - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Malonate-2 = Malonate-2 - log_k +0.00 - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Malonate-2 = Malonate-2 + log_k 0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Mg+2 = Mg+2 - log_k +0.00 +Mg+2 = Mg+2 + log_k 0 # Enthalpy of formation: -467.000 kJ/mol 89COX/WAG - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Mn+2 = Mn+2 - log_k +0.00 +Mn+2 = Mn+2 + log_k 0 # Enthalpy of formation: -220.800 kJ/mol 95ROB/HEM - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000MoO4-2 = MoO4-2 - log_k +0.00 +MoO4-2 = MoO4-2 + log_k 0 # Enthalpy of formation: -997.000 kJ/mol 74OHA - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Na+ = Na+ - log_k +0.00 +Na+ = Na+ + log_k 0 # Enthalpy of formation: -240.340 kJ/mol 92GRE/FUG (89COX/WAG) - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Nb(OH)6- = Nb(OH)6- - log_k +0.00 -# Enthalpy of formation: -1925.658 kJ/mol - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Nb(OH)6- = Nb(OH)6- + log_k 0 +# Enthalpy of formation: -1925.658 kJ/mol + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Ni+2 = Ni+2 - log_k +0.00 +Ni+2 = Ni+2 + log_k 0 # Enthalpy of formation: -55.012 kJ/mol 05GAM/BUG - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000NO3- = NO3- - log_k +0.00 +NO3- = NO3- + log_k 0 # Enthalpy of formation: -206.850 kJ/mol 92GRE/FUG - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000NpO2+2 = NpO2+2 - log_k +0.00 +NpO2+2 = NpO2+2 + log_k 0 # Enthalpy of formation: -860.733 kJ/mol 01LEM/FUG - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Nta-3 = Nta-3 - log_k +0.00 - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Nta-3 = Nta-3 + log_k 0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Ox-2 = Ox-2 - log_k +0.00 +Ox-2 = Ox-2 + log_k 0 # Enthalpy of formation: -830.660 kJ/mol 05HUM/AND - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Pa+4 = Pa+4 - log_k +0.00 +Pa+4 = Pa+4 + log_k 0 # Enthalpy of formation: -620.000 kJ/mol 85BAR/PAR - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Pb+2 = Pb+2 - log_k +0.00 +Pb+2 = Pb+2 + log_k 0 # Enthalpy of formation: +0.920 kJ/mol 89COX/WAG - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Pd+2 = Pd+2 - log_k +0.00 -# Enthalpy of formation: +189.889 kJ/mol - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Pd+2 = Pd+2 + log_k 0 +# Enthalpy of formation: +189.889 kJ/mol + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Phthalat-2 = Phthalat-2 - log_k +0.00 - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Phthalat-2 = Phthalat-2 + log_k 0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000PuO2+2 = PuO2+2 - log_k +0.00 +PuO2+2 = PuO2+2 + log_k 0 # Enthalpy of formation: -822.036 kJ/mol 01LEM/FUG - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Pyrophos-4 = Pyrophos-4 - log_k +0.00 - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Pyrophos-4 = Pyrophos-4 + log_k 0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Ra+2 = Ra+2 - log_k +0.00 -# Enthalpy of formation: -528.025 kJ/mol - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ra+2 = Ra+2 + log_k 0 +# Enthalpy of formation: -528.025 kJ/mol + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Rb+ = Rb+ - log_k +0.00 +Rb+ = Rb+ + log_k 0 # Enthalpy of formation: -251.120 kJ/mol 92GRE/FUG - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Sb(OH)3 = Sb(OH)3 - log_k +0.00 -# Enthalpy of formation: -773.893 kJ/mol - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Sb(OH)3 = Sb(OH)3 + log_k 0 +# Enthalpy of formation: -773.893 kJ/mol + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000SeO4-2 = SeO4-2 - log_k +0.00 +SeO4-2 = SeO4-2 + log_k 0 # Enthalpy of formation: -603.500 kJ/mol 05OLI/NOL - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Sm+3 = Sm+3 - log_k +0.00 -# Enthalpy of formation: -691.198 kJ/mol - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Sm+3 = Sm+3 + log_k 0 +# Enthalpy of formation: -691.198 kJ/mol + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Sn+2 = Sn+2 - log_k +0.00 +Sn+2 = Sn+2 + log_k 0 # Enthalpy of formation: -9.617 kJ/mol 12GAM/GAJ - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000SO4-2 = SO4-2 - log_k +0.00 +SO4-2 = SO4-2 + log_k 0 # Enthalpy of formation: -909.340 kJ/mol 89COX/WAG - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Sr+2 = Sr+2 - log_k +0.00 +Sr+2 = Sr+2 + log_k 0 # Enthalpy of formation: -550.900 kJ/mol 84BUS/PLUS - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Suberate-2 = Suberate-2 - log_k +0.00 - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Suberate-2 = Suberate-2 + log_k 0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Succinat-2 = Succinat-2 - log_k +0.00 - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Succinat-2 = Succinat-2 + log_k 0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000TcO(OH)2 = TcO(OH)2 - log_k +0.00 -# Enthalpy of formation: -749.243 kJ/mol - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +TcO(OH)2 = TcO(OH)2 + log_k 0 +# Enthalpy of formation: -749.243 kJ/mol + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Th+4 = Th+4 - log_k +0.00 +Th+4 = Th+4 + log_k 0 # Enthalpy of formation: -768.700 kJ/mol 09RAN/FUG - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000UO2+2 = UO2+2 - log_k +0.00 +UO2+2 = UO2+2 + log_k 0 # Enthalpy of formation: -1019.000 kJ/mol 92GRE/FUG - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Zn+2 = Zn+2 - log_k +0.00 +Zn+2 = Zn+2 + log_k 0 # Enthalpy of formation: -153.390 kJ/mol 92GRE/FUG - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Zr+4 = Zr+4 - log_k +0.00 +Zr+4 = Zr+4 + log_k 0 # Enthalpy of formation: -608.500 kJ/mol 05BRO/CUR - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Am+3 +1.000e- = Am+2 - log_k -38.88 #95SIL/BID - delta_h +262.076 #kJ/mol -# Enthalpy of formation: -354.624 kJ/mol - -analytic 70.33744E-1 00.00000E+0 -13.68918E+3 00.00000E+0 00.00000E+0 +Am+3 + e- = Am+2 + log_k -38.88 #95SIL/BID + delta_h 262.076 #kJ/mol +# Enthalpy of formation: -354.624 kJ/mol + -analytic 70.33744E-1 00E+0 -13.68918E+3 00E+0 00E+0 -+1.000Am+3 -1.000e- = Am+4 - log_k -44.21 - delta_h +210.700 #kJ/mol +Am+3 - e- = Am+4 + log_k -44.21 + delta_h 210.7 #kJ/mol # Enthalpy of formation: -406.000 kJ/mol 95SIL/BID - -analytic -72.96945E-1 00.00000E+0 -11.00563E+3 00.00000E+0 00.00000E+0 + -analytic -72.96945E-1 00E+0 -11.00563E+3 00E+0 00E+0 --4.000H+ +1.000Am+3 -2.000e- +2.000H2O = AmO2+ - log_k -58.37 - delta_h +384.100 #kJ/mol 95SIL/BID -# Enthalpy of formation: -804.260 kJ/mol - -analytic 89.21431E-1 00.00000E+0 -20.06294E+3 00.00000E+0 00.00000E+0 +- 4 H+ + Am+3 - 2 e- + 2 H2O = AmO2+ + log_k -58.37 + delta_h 384.1 #kJ/mol 95SIL/BID +# Enthalpy of formation: -804.260 kJ/mol + -analytic 89.21431E-1 00E+0 -20.06294E+3 00E+0 00E+0 --4.000H+ +1.000Am+3 -3.000e- +2.000H2O = AmO2+2 - log_k -85.35 - delta_h +537.600 #kJ/mol 95SIL/BID -# Enthalpy of formation: -650.760 kJ/mol - -analytic 88.33477E-1 00.00000E+0 -28.08080E+3 00.00000E+0 00.00000E+0 +- 4 H+ + Am+3 - 3 e- + 2 H2O = AmO2+2 + log_k -85.35 + delta_h 537.6 #kJ/mol 95SIL/BID +# Enthalpy of formation: -650.760 kJ/mol + -analytic 88.33477E-1 00E+0 -28.0808E+3 00E+0 00E+0 -+10.000H+ +8.000e- +1.000CO3-2 -3.000H2O = CH4 - log_k +37.93 - delta_h -270.166 #kJ/mol +10 H+ + 8 e- + CO3-2 - 3 H2O = CH4 + log_k 37.93 + delta_h -270.166 #kJ/mol # Enthalpy of formation: -87.906 kJ/mol 01SCH/SHO - -analytic -94.01051E-1 00.00000E+0 14.11175E+3 00.00000E+0 00.00000E+0 + -analytic -94.01051E-1 00E+0 14.11175E+3 00E+0 00E+0 -+8.000H+ +4.000e- +1.000CrO4-2 -4.000H2O = Cr+2 - log_k +67.22 #04CHI - delta_h -421.933 #kJ/mol -# Enthalpy of formation: -157.614 kJ/mol - -analytic -66.99489E-1 00.00000E+0 22.03910E+3 00.00000E+0 00.00000E+0 +8 H+ + 4 e- + CrO4-2 - 4 H2O = Cr+2 + log_k 67.22 #04CHI + delta_h -421.933 #kJ/mol +# Enthalpy of formation: -157.614 kJ/mol + -analytic -66.99489E-1 00E+0 22.0391E+3 00E+0 00E+0 -+8.000H+ +3.000e- +1.000CrO4-2 -4.000H2O = Cr+3 - log_k +73.62 - delta_h -504.820 #kJ/mol +8 H+ + 3 e- + CrO4-2 - 4 H2O = Cr+3 + log_k 73.62 + delta_h -504.82 #kJ/mol # Enthalpy of formation: -240.500 kJ/mol 04CHI - -analytic -14.82067E+0 00.00000E+0 26.36859E+3 00.00000E+0 00.00000E+0 + -analytic -14.82067E+0 00E+0 26.36859E+3 00E+0 00E+0 -+1.000Cu+2 +1.000e- = Cu+ - log_k +2.83 #80CIA/FER - delta_h +5.689 #kJ/mol -# Enthalpy of formation: +70.589 kJ/mol - -analytic 38.26670E-1 00.00000E+0 -29.71572E+1 00.00000E+0 00.00000E+0 +Cu+2 + e- = Cu+ + log_k 2.83 #80CIA/FER + delta_h 5.689 #kJ/mol +# Enthalpy of formation: +70.589 kJ/mol + -analytic 38.2667E-1 00E+0 -29.71572E+1 00E+0 00E+0 -+1.000Eu+3 +1.000e- = Eu+2 - log_k -5.97 - delta_h +77.723 #kJ/mol +Eu+3 + e- = Eu+2 + log_k -5.97 + delta_h 77.723 #kJ/mol # Enthalpy of formation: -527.602 kJ/mol 92JOH/OEL - -analytic 76.46485E-1 00.00000E+0 -40.59755E+2 00.00000E+0 00.00000E+0 + -analytic 76.46485E-1 00E+0 -40.59755E+2 00E+0 00E+0 -+1.000Fe+2 -1.000e- = Fe+3 - log_k -13.05 - delta_h +40.239 #kJ/mol +Fe+2 - e- = Fe+3 + log_k -13.05 + delta_h 40.239 #kJ/mol # Enthalpy of formation: -50.056 kJ/mol 13LEM/BER - -analytic -60.00430E-1 00.00000E+0 -21.01829E+2 00.00000E+0 00.00000E+0 + -analytic -60.0043E-1 00E+0 -21.01829E+2 00E+0 00E+0 -+2.000H+ +2.000e- = H2 - log_k -3.08 - delta_h -4.200 #kJ/mol +2 H+ + 2 e- = H2 + log_k -3.08 + delta_h -4.2 #kJ/mol # Enthalpy of formation: -4.200 kJ/mol 82WAG/EVA - -analytic -38.15808E-1 00.00000E+0 21.93813E+1 00.00000E+0 00.00000E+0 + -analytic -38.15808E-1 00E+0 21.93813E+1 00E+0 00E+0 -+5.000H+ +2.000e- +1.000AsO4-3 -1.000H2O = H3(AsO3) - log_k +40.02 - delta_h -139.890 #kJ/mol +5 H+ + 2 e- + AsO4-3 - H2O = H3(AsO3) + log_k 40.02 + delta_h -139.89 #kJ/mol # Enthalpy of formation: -742.200 kJ/mol 09RAN/FUG - -analytic 15.51232E+0 00.00000E+0 73.06964E+2 00.00000E+0 00.00000E+0 + -analytic 15.51232E+0 00E+0 73.06964E+2 00E+0 00E+0 -+2.000e- +2.000Hg+2 = Hg2+2 - log_k +30.79 - delta_h -173.600 #kJ/mol +2 e- + 2 Hg+2 = Hg2+2 + log_k 30.79 + delta_h -173.6 #kJ/mol # Enthalpy of formation: +166.820 kJ/mol 85BAR/PAR - -analytic 37.65855E-2 00.00000E+0 90.67760E+2 00.00000E+0 00.00000E+0 + -analytic 37.65855E-2 00E+0 90.6776E+2 00E+0 00E+0 -+9.000H+ +8.000e- +1.000SO4-2 -4.000H2O = HS- - log_k +33.69 - delta_h -250.280 #kJ/mol +9 H+ + 8 e- + SO4-2 - 4 H2O = HS- + log_k 33.69 + delta_h -250.28 #kJ/mol # Enthalpy of formation: -16.300 kJ/mol 89COX/WAG - -analytic -10.15717E+0 00.00000E+0 13.07303E+3 00.00000E+0 00.00000E+0 + -analytic -10.15717E+0 00E+0 13.07303E+3 00E+0 00E+0 -+9.000H+ +8.000e- +1.000SeO4-2 -4.000H2O = HSe- - log_k +81.57 - delta_h -525.520 #kJ/mol +9 H+ + 8 e- + SeO4-2 - 4 H2O = HSe- + log_k 81.57 + delta_h -525.52 #kJ/mol # Enthalpy of formation: +14.300 kJ/mol 05OLI/NOL - -analytic -10.49715E+0 00.00000E+0 27.44982E+3 00.00000E+0 00.00000E+0 + -analytic -10.49715E+0 00E+0 27.44982E+3 00E+0 00E+0 --6.000H+ -6.000e- +1.000I- +3.000H2O = IO3- - log_k -111.56 - delta_h +694.570 #kJ/mol +- 6 H+ - 6 e- + I- + 3 H2O = IO3- + log_k -111.56 + delta_h 694.57 #kJ/mol # Enthalpy of formation: -219.700 kJ/mol 92GRE/FUG - -analytic 10.12344E+0 00.00000E+0 -36.27992E+3 00.00000E+0 00.00000E+0 + -analytic 10.12344E+0 00E+0 -36.27992E+3 00E+0 00E+0 -+9.000H+ +8.000e- +1.000NO3- -3.000H2O = NH3 - log_k +109.90 - delta_h -731.810 #kJ/mol +9 H+ + 8 e- + NO3- - 3 H2O = NH3 + log_k 109.9 + delta_h -731.81 #kJ/mol # Enthalpy of formation: -81.170 kJ/mol 95SIL/BID - -analytic -18.30761E+0 00.00000E+0 38.22510E+3 00.00000E+0 00.00000E+0 + -analytic -18.30761E+0 00E+0 38.2251E+3 00E+0 00E+0 -+1.000Np+4 +1.000e- = Np+3 - log_k +3.70 - delta_h +28.838 #kJ/mol +Np+4 + e- = Np+3 + log_k 3.7 + delta_h 28.838 #kJ/mol # Enthalpy of formation: -527.184 kJ/mol 01LEM/FUG - -analytic 87.52201E-1 00.00000E+0 -15.06314E+2 00.00000E+0 00.00000E+0 + -analytic 87.52201E-1 00E+0 -15.06314E+2 00E+0 00E+0 -+1.000NpO2+ +4.000H+ +1.000e- -2.000H2O = Np+4 - log_k +10.21 - delta_h -149.501 #kJ/mol +NpO2+ + 4 H+ + e- - 2 H2O = Np+4 + log_k 10.21 + delta_h -149.501 #kJ/mol # Enthalpy of formation: -556.022 kJ/mol 03GUI/FAN - -analytic -15.98145E+0 00.00000E+0 78.08981E+2 00.00000E+0 00.00000E+0 + -analytic -15.98145E+0 00E+0 78.08981E+2 00E+0 00E+0 -+1.000NpO2+2 +1.000e- = NpO2+ - log_k +19.59 - delta_h -117.448 #kJ/mol +NpO2+2 + e- = NpO2+ + log_k 19.59 + delta_h -117.448 #kJ/mol # Enthalpy of formation: -978.181 kJ/mol 01LEM/FUG - -analytic -98.60064E-2 00.00000E+0 61.34736E+2 00.00000E+0 00.00000E+0 + -analytic -98.60064E-2 00E+0 61.34736E+2 00E+0 00E+0 --4.000H+ -4.000e- +2.000H2O = O2 - log_k -85.99 - delta_h +559.526 #kJ/mol +- 4 H+ - 4 e- + 2 H2O = O2 + log_k -85.99 + delta_h 559.526 #kJ/mol # Enthalpy of formation: -12.134 kJ/mol 89SHO/HEL (Uncertainty in order to cover available data) - -analytic 12.03475E+0 00.00000E+0 -29.22608E+3 00.00000E+0 00.00000E+0 + -analytic 12.03475E+0 00E+0 -29.22608E+3 00E+0 00E+0 --4.000H+ -1.000e- +1.000Pa+4 +2.000H2O = PaO2+ - log_k +4.22 #85BAR/PAR, 76BAE/MES - -analytic 42.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 4 H+ - e- + Pa+4 + 2 H2O = PaO2+ + log_k 4.22 #85BAR/PAR, 76BAE/MES + -analytic 42.2E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Pu+4 +1.000e- = Pu+3 - log_k +17.69 - delta_h -51.895 #kJ/mol +Pu+4 + e- = Pu+3 + log_k 17.69 + delta_h -51.895 #kJ/mol # Enthalpy of formation: -591.790 kJ/mol 01LEM/FUG - -analytic 85.98386E-1 00.00000E+0 27.10665E+2 00.00000E+0 00.00000E+0 + -analytic 85.98386E-1 00E+0 27.10665E+2 00E+0 00E+0 -+1.000PuO2+ +4.000H+ +1.000e- -2.000H2O = Pu+4 - log_k +17.45 - delta_h -201.428 #kJ/mol +PuO2+ + 4 H+ + e- - 2 H2O = Pu+4 + log_k 17.45 + delta_h -201.428 #kJ/mol # Enthalpy of formation: -539.895 kJ/mol 01LEM/FUG - -analytic -17.83867E+0 00.00000E+0 10.52132E+3 00.00000E+0 00.00000E+0 + -analytic -17.83867E+0 00E+0 10.52132E+3 00E+0 00E+0 -+1.000PuO2+2 +1.000e- = PuO2+ - log_k +15.82 - delta_h -88.091 #kJ/mol 01LEM/FUG -# Enthalpy of formation: -910.127 kJ/mol - -analytic 38.71193E-2 00.00000E+0 46.01313E+2 00.00000E+0 00.00000E+0 +PuO2+2 + e- = PuO2+ + log_k 15.82 + delta_h -88.091 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -910.127 kJ/mol + -analytic 38.71193E-2 00E+0 46.01313E+2 00E+0 00E+0 -+10.000H+ +8.000e- +2.000SO4-2 -5.000H2O = S2O3-2 - log_k +38.57 - delta_h -262.756 #kJ/mol +10 H+ + 8 e- + 2 SO4-2 - 5 H2O = S2O3-2 + log_k 38.57 + delta_h -262.756 #kJ/mol # Enthalpy of formation: -652.286 kJ/mol 04CHI - -analytic -74.62875E-1 00.00000E+0 13.72470E+3 00.00000E+0 00.00000E+0 + -analytic -74.62875E-1 00E+0 13.7247E+3 00E+0 00E+0 -+8.000H+ +6.000e- +2.000SO4-2 -4.000H2O = S2O4-2 - log_k +10.70 - delta_h -78.140 #kJ/mol +8 H+ + 6 e- + 2 SO4-2 - 4 H2O = S2O4-2 + log_k 10.7 + delta_h -78.14 #kJ/mol # Enthalpy of formation: -753.500 kJ/mol 82WAG/EVA - -analytic -29.89540E-1 00.00000E+0 40.81536E+2 00.00000E+0 00.00000E+0 + -analytic -29.8954E-1 00E+0 40.81536E+2 00E+0 00E+0 --2.000H+ -2.000e- +1.000Sb(OH)3 +2.000H2O = Sb(OH)5 - log_k -21.74 #99LOT/OCH recalculated - -analytic -21.74000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 2 H+ - 2 e- + Sb(OH)3 + 2 H2O = Sb(OH)5 + log_k -21.74 #99LOT/OCH recalculated + -analytic -21.74E+0 00E+0 00E+0 00E+0 00E+0 -+2.000H+ +2.000e- +1.000SeO4-2 -1.000H2O = SeO3-2 - log_k +28.04 #05OLI/NOL - delta_h -189.490 #kJ/mol +2 H+ + 2 e- + SeO4-2 - H2O = SeO3-2 + log_k 28.04 #05OLI/NOL + delta_h -189.49 #kJ/mol # Enthalpy of formation: -507.160 kJ/mol 05OLI/NOL - -analytic -51.57223E-1 00.00000E+0 98.97752E+2 00.00000E+0 00.00000E+0 + -analytic -51.57223E-1 00E+0 98.97752E+2 00E+0 00E+0 -+1.000Sn+2 -2.000e- = Sn+4 - log_k -12.98 #12GAM/GAJ; Eº=0.384V for Sn2+/Sn4+ reaction ( I=0) - delta_h -21.894 #kJ/mol -# Enthalpy of formation: -31.511 kJ/mol - -analytic -16.81566E+0 00.00000E+0 11.43603E+2 00.00000E+0 00.00000E+0 +Sn+2 - 2 e- = Sn+4 + log_k -12.98 #12GAM/GAJ; Eº = 0.384 VforSn2 + / Sn4 + reaction (I=0) + delta_h -21.894 #kJ/mol +# Enthalpy of formation: -31.511 kJ/mol + -analytic -16.81566E+0 00E+0 11.43603E+2 00E+0 00E+0 -+2.000H+ +2.000e- +1.000SO4-2 -1.000H2O = SO3-2 - log_k -3.62 - delta_h -7.550 #kJ/mol +2 H+ + 2 e- + SO4-2 - H2O = SO3-2 + log_k -3.62 + delta_h -7.55 #kJ/mol # Enthalpy of formation: -631.060 kJ/mol 85GOL/PAR - -analytic -49.42703E-1 00.00000E+0 39.43640E+1 00.00000E+0 00.00000E+0 + -analytic -49.42703E-1 00E+0 39.4364E+1 00E+0 00E+0 -+1.000TcO(OH)2 -4.000H+ -3.000e- +1.000H2O = TcO4- - log_k -30.17 - delta_h +305.673 #kJ/mol +TcO(OH)2 - 4 H+ - 3 e- + H2O = TcO4- + log_k -30.17 + delta_h 305.673 #kJ/mol # Enthalpy of formation: -729.400 kJ/mol 99RAR/RAN - -analytic 23.38161E+0 00.00000E+0 -15.96641E+3 00.00000E+0 00.00000E+0 + -analytic 23.38161E+0 00E+0 -15.96641E+3 00E+0 00E+0 -+1.000e- +1.000TcO4- = TcO4-2 - log_k -10.80 #20GRE/GAO - -analytic -10.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +e- + TcO4- = TcO4-2 + log_k -10.8 #20GRE/GAO + -analytic -10.8E+0 00E+0 00E+0 00E+0 00E+0 -+1.000U+4 +1.000e- = U+3 - log_k -9.35 #92GRE/FUG - delta_h +102.100 #kJ/mol 92GRE/FUG -# Enthalpy of formation: -489.100 kJ/mol - -analytic 85.37152E-1 00.00000E+0 -53.33054E+2 00.00000E+0 00.00000E+0 +U+4 + e- = U+3 + log_k -9.35 #92GRE/FUG + delta_h 102.1 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -489.100 kJ/mol + -analytic 85.37152E-1 00E+0 -53.33054E+2 00E+0 00E+0 -+1.000UO2+2 +4.000H+ +2.000e- -2.000H2O = U+4 - log_k +9.04 #92GRE/FUG - delta_h -143.860 #kJ/mol +UO2+2 + 4 H+ + 2 e- - 2 H2O = U+4 + log_k 9.04 #92GRE/FUG + delta_h -143.86 #kJ/mol # Enthalpy of formation: -591.200 kJ/mol 92GRE/FUG - -analytic -16.16319E+0 00.00000E+0 75.14331E+2 00.00000E+0 00.00000E+0 + -analytic -16.16319E+0 00E+0 75.14331E+2 00E+0 00E+0 -+1.000UO2+2 +1.000e- = UO2+ - log_k +1.48 - delta_h -6.127 #kJ/mol -# Enthalpy of formation: -1025.127 kJ/mol - -analytic 40.65957E-2 00.00000E+0 32.00355E+1 00.00000E+0 00.00000E+0 +UO2+2 + e- = UO2+ + log_k 1.48 + delta_h -6.127 #kJ/mol +# Enthalpy of formation: -1025.127 kJ/mol + -analytic 40.65957E-2 00E+0 32.00355E+1 00E+0 00E+0 --2.000H+ +2.000CH4 +1.000Hg+2 = (CH3)2Hg - log_k +19.00 #18BLA/BUR - -analytic 19.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 2 H+ + 2 CH4 + Hg+2 = (CH3)2Hg + log_k 19 #18BLA/BUR + -analytic 19E+0 00E+0 00E+0 00E+0 00E+0 --3.000H+ +2.000CH4 +1.000H2O +2.000Hg+2 = (CH3Hg)2OH+ - log_k +3.85 #18BLA/BUR - -analytic 38.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 3 H+ + 2 CH4 + H2O + 2 Hg+2 = (CH3Hg)2OH+ + log_k 3.85 #18BLA/BUR + -analytic 38.5E-1 00E+0 00E+0 00E+0 00E+0 -+2.000NpO2+2 -2.000H+ +2.000H2O = (NpO2)2(OH)2+2 - log_k -6.27 #01LEM/FUG - delta_h +44.995 #kJ/mol -# Enthalpy of formation: -2248.130 kJ/mol - -analytic 16.12786E-1 00.00000E+0 -23.50253E+2 00.00000E+0 00.00000E+0 +2 NpO2+2 - 2 H+ + 2 H2O = (NpO2)2(OH)2+2 + log_k -6.27 #01LEM/FUG + delta_h 44.995 #kJ/mol +# Enthalpy of formation: -2248.130 kJ/mol + -analytic 16.12786E-1 00E+0 -23.50253E+2 00E+0 00E+0 -+2.000NpO2+2 -3.000H+ +1.000CO3-2 +3.000H2O = (NpO2)2CO3(OH)3- - log_k -1.78 #20GRE/GAO - -analytic -17.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 NpO2+2 - 3 H+ + CO3-2 + 3 H2O = (NpO2)2CO3(OH)3- + log_k -1.78 #20GRE/GAO + -analytic -17.8E-1 00E+0 00E+0 00E+0 00E+0 -+3.000NpO2+2 +6.000CO3-2 = (NpO2)3(CO3)6-6 - log_k +51.43 #20GRE/GAO - -analytic 51.43000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +3 NpO2+2 + 6 CO3-2 = (NpO2)3(CO3)6-6 + log_k 51.43 #20GRE/GAO + -analytic 51.43E+0 00E+0 00E+0 00E+0 00E+0 -+3.000NpO2+2 -5.000H+ +5.000H2O = (NpO2)3(OH)5+ - log_k -17.12 #01LEM/FUG - delta_h +110.665 #kJ/mol -# Enthalpy of formation: -3900.682 kJ/mol - -analytic 22.67676E-1 00.00000E+0 -57.80436E+2 00.00000E+0 00.00000E+0 +3 NpO2+2 - 5 H+ + 5 H2O = (NpO2)3(OH)5+ + log_k -17.12 #01LEM/FUG + delta_h 110.665 #kJ/mol +# Enthalpy of formation: -3900.682 kJ/mol + -analytic 22.67676E-1 00E+0 -57.80436E+2 00E+0 00E+0 -+2.000PuO2+2 -2.000H+ +2.000H2O = (PuO2)2(OH)2+2 - log_k -7.50 #01LEM/FUG - delta_h +43.583 #kJ/mol -# Enthalpy of formation: -2172.149 kJ/mol - -analytic 13.54138E-2 00.00000E+0 -22.76499E+2 00.00000E+0 00.00000E+0 +2 PuO2+2 - 2 H+ + 2 H2O = (PuO2)2(OH)2+2 + log_k -7.5 #01LEM/FUG + delta_h 43.583 #kJ/mol +# Enthalpy of formation: -2172.149 kJ/mol + -analytic 13.54138E-2 00E+0 -22.76499E+2 00E+0 00E+0 -+3.000PuO2+2 +6.000CO3-2 = (PuO2)3(CO3)6-6 - log_k +51.00 #20GRE/GAO - -analytic 51.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +3 PuO2+2 + 6 CO3-2 = (PuO2)3(CO3)6-6 + log_k 51 #20GRE/GAO + -analytic 51E+0 00E+0 00E+0 00E+0 00E+0 -+11.000UO2+2 -12.000H+ +6.000CO3-2 +12.000H2O = (UO2)11(CO3)6(OH)12-2 - log_k +36.40 #03GUI/FAN - -analytic 36.40000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +11 UO2+2 - 12 H+ + 6 CO3-2 + 12 H2O = (UO2)11(CO3)6(OH)12-2 + log_k 36.4 #03GUI/FAN + -analytic 36.4E+0 00E+0 00E+0 00E+0 00E+0 -+2.000UO2+2 -1.000H+ +1.000Cit-3 +1.000H2O = (UO2)2(Cit)(OH) - log_k +9.65 #12BER/CRE - -analytic 96.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 UO2+2 - H+ + Cit-3 + H2O = (UO2)2(Cit)(OH) + log_k 9.65 #12BER/CRE + -analytic 96.5E-1 00E+0 00E+0 00E+0 00E+0 -+2.000UO2+2 -2.000H+ +1.000Cit-3 +2.000H2O = (UO2)2(Cit)(OH)2- - log_k +5.30 #12BER/CRE - -analytic 53.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 UO2+2 - 2 H+ + Cit-3 + 2 H2O = (UO2)2(Cit)(OH)2- + log_k 5.3 #12BER/CRE + -analytic 53E-1 00E+0 00E+0 00E+0 00E+0 -+2.000UO2+2 -2.000H+ +2.000Cit-3 +2.000H2O = (UO2)2(Cit)2(OH)2-4 - log_k +9.29 #12BER/CRE - -analytic 92.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 UO2+2 - 2 H+ + 2 Cit-3 + 2 H2O = (UO2)2(Cit)2(OH)2-4 + log_k 9.29 #12BER/CRE + -analytic 92.9E-1 00E+0 00E+0 00E+0 00E+0 -+2.000UO2+2 -1.000H+ +2.000Cit-3 +1.000H2O = (UO2)2(Cit)2(OH)-3 - log_k +16.04 #12BER/CRE - -analytic 16.04000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 UO2+2 - H+ + 2 Cit-3 + H2O = (UO2)2(Cit)2(OH)-3 + log_k 16.04 #12BER/CRE + -analytic 16.04E+0 00E+0 00E+0 00E+0 00E+0 -+2.000UO2+2 +2.000Cit-3 = (UO2)2(Cit)2-2 - log_k +21.30 #05HUM/AND - -analytic 21.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 UO2+2 + 2 Cit-3 = (UO2)2(Cit)2-2 + log_k 21.3 #05HUM/AND + -analytic 21.3E+0 00E+0 00E+0 00E+0 00E+0 -+2.000UO2+2 -3.000H+ +1.000CO3-2 +3.000H2O = (UO2)2(CO3)(OH)3- - log_k -0.86 #03GUI/FAN - -analytic -86.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 UO2+2 - 3 H+ + CO3-2 + 3 H2O = (UO2)2(CO3)(OH)3- + log_k -0.86 #03GUI/FAN + -analytic -86E-2 00E+0 00E+0 00E+0 00E+0 -+2.000UO2+2 +1.000Edta-4 = (UO2)2(Edta) - log_k +20.60 #05HUM/AND - -analytic 20.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 UO2+2 + Edta-4 = (UO2)2(Edta) + log_k 20.6 #05HUM/AND + -analytic 20.6E+0 00E+0 00E+0 00E+0 00E+0 -+2.000UO2+2 +1.000NpO2+2 +6.000CO3-2 = (UO2)2(NpO2)(CO3)6-6 - log_k +53.59 #01LEM/FUG - -analytic 53.59000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 UO2+2 + NpO2+2 + 6 CO3-2 = (UO2)2(NpO2)(CO3)6-6 + log_k 53.59 #01LEM/FUG + -analytic 53.59E+0 00E+0 00E+0 00E+0 00E+0 -+2.000UO2+2 -1.000H+ +1.000H2O = (UO2)2(OH)+3 - log_k -2.70 #92GRE/FUG - delta_h +14.353 #kJ/mol -# Enthalpy of formation: -2309.477 kJ/mol - -analytic -18.54623E-2 00.00000E+0 -74.97094E+1 00.00000E+0 00.00000E+0 +2 UO2+2 - H+ + H2O = (UO2)2(OH)+3 + log_k -2.7 #92GRE/FUG + delta_h 14.353 #kJ/mol +# Enthalpy of formation: -2309.477 kJ/mol + -analytic -18.54623E-2 00E+0 -74.97094E+1 00E+0 00E+0 -+2.000UO2+2 -2.000H+ +2.000H2O = (UO2)2(OH)2+2 - log_k -5.62 #20GRE/GAO - delta_h +47.800 #kJ/mol 20GRE/GAO -# Enthalpy of formation: -2561.860 kJ/mol - -analytic 27.54201E-1 00.00000E+0 -24.96768E+2 00.00000E+0 00.00000E+0 +2 UO2+2 - 2 H+ + 2 H2O = (UO2)2(OH)2+2 + log_k -5.62 #20GRE/GAO + delta_h 47.8 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -2561.860 kJ/mol + -analytic 27.54201E-1 00E+0 -24.96768E+2 00E+0 00E+0 -+3.000UO2+2 -3.000H+ +1.000CO3-2 +3.000H2O = (UO2)3(CO3)(OH)3+ - log_k +0.66 #03GUI/FAN - delta_h +81.131 #kJ/mol -# Enthalpy of formation: -4508.589 kJ/mol - -analytic 14.87354E+0 00.00000E+0 -42.37767E+2 00.00000E+0 00.00000E+0 +3 UO2+2 - 3 H+ + CO3-2 + 3 H2O = (UO2)3(CO3)(OH)3+ + log_k 0.66 #03GUI/FAN + delta_h 81.131 #kJ/mol +# Enthalpy of formation: -4508.589 kJ/mol + -analytic 14.87354E+0 00E+0 -42.37767E+2 00E+0 00E+0 -+3.000UO2+2 +6.000CO3-2 = (UO2)3(CO3)6-6 - log_k +54.00 #92GRE/FUG - delta_h -62.700 #kJ/mol 92GRE/FUG -# Enthalpy of formation: -7171.080 kJ/mol - -analytic 43.01543E+0 00.00000E+0 32.75049E+2 00.00000E+0 00.00000E+0 +3 UO2+2 + 6 CO3-2 = (UO2)3(CO3)6-6 + log_k 54 #92GRE/FUG + delta_h -62.7 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -7171.080 kJ/mol + -analytic 43.01543E+0 00E+0 32.75049E+2 00E+0 00E+0 -+3.000UO2+2 -4.000H+ +4.000H2O = (UO2)3(OH)4+2 - log_k -11.90 #92GRE/FUG - delta_h +99.200 #kJ/mol 20GRE/GAO -# Enthalpy of formation: -4101.120 kJ/mol - -analytic 54.79094E-1 00.00000E+0 -51.81577E+2 00.00000E+0 00.00000E+0 +3 UO2+2 - 4 H+ + 4 H2O = (UO2)3(OH)4+2 + log_k -11.9 #92GRE/FUG + delta_h 99.2 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -4101.120 kJ/mol + -analytic 54.79094E-1 00E+0 -51.81577E+2 00E+0 00E+0 -+3.000UO2+2 -5.000H+ +5.000H2O = (UO2)3(OH)5+ - log_k -15.55 #92GRE/FUG - delta_h +120.700 #kJ/mol 20GRE/GAO -# Enthalpy of formation: -4365.450 kJ/mol - -analytic 55.95732E-1 00.00000E+0 -63.04600E+2 00.00000E+0 00.00000E+0 +3 UO2+2 - 5 H+ + 5 H2O = (UO2)3(OH)5+ + log_k -15.55 #92GRE/FUG + delta_h 120.7 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -4365.450 kJ/mol + -analytic 55.95732E-1 00E+0 -63.046E+2 00E+0 00E+0 -+3.000UO2+2 -7.000H+ +7.000H2O = (UO2)3(OH)7- - log_k -32.20 #92SAN/BRU - delta_h +227.015 #kJ/mol -# Enthalpy of formation: -4830.794 kJ/mol - -analytic 75.71321E-1 00.00000E+0 -11.85782E+3 00.00000E+0 00.00000E+0 +3 UO2+2 - 7 H+ + 7 H2O = (UO2)3(OH)7- + log_k -32.2 #92SAN/BRU + delta_h 227.015 #kJ/mol +# Enthalpy of formation: -4830.794 kJ/mol + -analytic 75.71321E-1 00E+0 -11.85782E+3 00E+0 00E+0 -+4.000UO2+2 -7.000H+ +7.000H2O = (UO2)4(OH)7+ - log_k -21.90 #92GRE/FUG - -analytic -21.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +4 UO2+2 - 7 H+ + 7 H2O = (UO2)4(OH)7+ + log_k -21.9 #92GRE/FUG + -analytic -21.9E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Ag+ +2.000CO3-2 = Ag(CO3)2-3 - log_k +2.16 #97SVE/SHO - delta_h -28.115 #kJ/mol -# Enthalpy of formation: -1272.786 kJ/mol - -analytic -27.65537E-1 00.00000E+0 14.68549E+2 00.00000E+0 00.00000E+0 +Ag+ + 2 CO3-2 = Ag(CO3)2-3 + log_k 2.16 #97SVE/SHO + delta_h -28.115 #kJ/mol +# Enthalpy of formation: -1272.786 kJ/mol + -analytic -27.65537E-1 00E+0 14.68549E+2 00E+0 00E+0 -+1.000Ag+ +1.000HS- = Ag(HS) - log_k +14.05 #74NAU/RYZ in 91BAL/NOR; Uncertainty to include available data. - delta_h -78.811 #kJ/mol -# Enthalpy of formation: +10.679 kJ/mol - -analytic 24.29055E-2 00.00000E+0 41.16585E+2 00.00000E+0 00.00000E+0 +Ag+ + HS- = Ag(HS) + log_k 14.05 #74NAU/RYZ in 91BAL/NOR; Uncertainty to include available data. + delta_h -78.811 #kJ/mol +# Enthalpy of formation: +10.679 kJ/mol + -analytic 24.29055E-2 00E+0 41.16585E+2 00E+0 00E+0 -+1.000Ag+ +2.000HS- = Ag(HS)2- - log_k +18.45 #74NAU/RYZ in 91BAL/NOR; Uncertainty to include available data. - delta_h -105.805 #kJ/mol -# Enthalpy of formation: -32.615 kJ/mol - -analytic -86.24032E-3 00.00000E+0 55.26580E+2 00.00000E+0 00.00000E+0 +Ag+ + 2 HS- = Ag(HS)2- + log_k 18.45 #74NAU/RYZ in 91BAL/NOR; Uncertainty to include available data. + delta_h -105.805 #kJ/mol +# Enthalpy of formation: -32.615 kJ/mol + -analytic -86.24032E-3 00E+0 55.2658E+2 00E+0 00E+0 -+1.000Ag+ -1.000H+ +1.000H2O = Ag(OH) - log_k -12.00 #76BAE/MES - delta_h +47.198 #kJ/mol -# Enthalpy of formation: -132.842 kJ/mol - -analytic -37.31265E-1 00.00000E+0 -24.65323E+2 00.00000E+0 00.00000E+0 +Ag+ - H+ + H2O = Ag(OH) + log_k -12 #76BAE/MES + delta_h 47.198 #kJ/mol +# Enthalpy of formation: -132.842 kJ/mol + -analytic -37.31265E-1 00E+0 -24.65323E+2 00E+0 00E+0 -+1.000Ag+ -2.000H+ +2.000H2O = Ag(OH)2- - log_k -24.00 #76BAE/MES - delta_h +111.635 #kJ/mol -# Enthalpy of formation: -354.235 kJ/mol - -analytic -44.42388E-1 00.00000E+0 -58.31102E+2 00.00000E+0 00.00000E+0 +Ag+ - 2 H+ + 2 H2O = Ag(OH)2- + log_k -24 #76BAE/MES + delta_h 111.635 #kJ/mol +# Enthalpy of formation: -354.235 kJ/mol + -analytic -44.42388E-1 00E+0 -58.31102E+2 00E+0 00E+0 -+1.000Ag+ +1.000S2O3-2 = Ag(S2O3)- - log_k +9.23 #74BEL/MAR in 82HÖG - delta_h -58.994 #kJ/mol 74BEL/MAR in 82HÖG -# Enthalpy of formation: -605.490 kJ/mol - -analytic -11.05305E-1 00.00000E+0 30.81471E+2 00.00000E+0 00.00000E+0 +Ag+ + S2O3-2 = Ag(S2O3)- + log_k 9.23 #74BEL/MAR in 82HÖG + delta_h -58.994 #kJ/mol 74BEL/MAR in 82HÖG +# Enthalpy of formation: -605.490 kJ/mol + -analytic -11.05305E-1 00E+0 30.81471E+2 00E+0 00E+0 -+1.000Ag+ +2.000S2O3-2 = Ag(S2O3)2-3 - log_k +13.64 #72POU/RIG in 82HÖG - delta_h -86.918 #kJ/mol +Ag+ + 2 S2O3-2 = Ag(S2O3)2-3 + log_k 13.64 #72POU/RIG in 82HÖG + delta_h -86.918 #kJ/mol # Enthalpy of formation: -1285.700 kJ/mol 82WAG/EVA - -analytic -15.87380E-1 00.00000E+0 45.40043E+2 00.00000E+0 00.00000E+0 + -analytic -15.8738E-1 00E+0 45.40043E+2 00E+0 00E+0 -+1.000Ag+ +1.000SeO3-2 = Ag(SeO3)- - log_k +3.20 #Data from 68MEH and 69MEH/GUB in 05OLI/NOL corrected to I=0 by DH - -analytic 32.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ag+ + SeO3-2 = Ag(SeO3)- + log_k +3.20 #Data from 68MEH and 69MEH/GUB in 05OLI/NOL corrected to I=0 by DH + -analytic 32E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Ag+ +1.000SO3-2 = Ag(SO3)- - log_k +5.43 - -analytic 54.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ag+ + SO3-2 = Ag(SO3)- + log_k 5.43 + -analytic 54.3E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Ag+ +1.000SO4-2 = Ag(SO4)- - log_k +1.38 - delta_h +4.645 #kJ/mol -# Enthalpy of formation: -798.904 kJ/mol - -analytic 21.93769E-1 00.00000E+0 -24.26252E+1 00.00000E+0 00.00000E+0 +Ag+ + SO4-2 = Ag(SO4)- + log_k 1.38 + delta_h 4.645 #kJ/mol +# Enthalpy of formation: -798.904 kJ/mol + -analytic 21.93769E-1 00E+0 -24.26252E+1 00E+0 00E+0 -+1.000Ag+ +1.000Br- = AgBr - log_k +4.24 #91BAL/NOR, 68WAG - delta_h -23.129 #kJ/mol -# Enthalpy of formation: -38.748 kJ/mol - -analytic 18.79731E-2 00.00000E+0 12.08112E+2 00.00000E+0 00.00000E+0 +Ag+ + Br- = AgBr + log_k 4.24 #91BAL/NOR, 68WAG + delta_h -23.129 #kJ/mol +# Enthalpy of formation: -38.748 kJ/mol + -analytic 18.79731E-2 00E+0 12.08112E+2 00E+0 00E+0 -+1.000Ag+ +2.000Br- = AgBr2- - log_k +7.28 #91BAL/NOR, 68WAG - delta_h -45.296 #kJ/mol -# Enthalpy of formation: -182.325 kJ/mol - -analytic -65.55186E-2 00.00000E+0 23.65975E+2 00.00000E+0 00.00000E+0 +Ag+ + 2 Br- = AgBr2- + log_k 7.28 #91BAL/NOR, 68WAG + delta_h -45.296 #kJ/mol +# Enthalpy of formation: -182.325 kJ/mol + -analytic -65.55186E-2 00E+0 23.65975E+2 00E+0 00E+0 -+1.000Ag+ +3.000Br- = AgBr3-2 - log_k +8.71 #91BAL/NOR, 68WAG - delta_h -66.741 #kJ/mol -# Enthalpy of formation: -325.180 kJ/mol - -analytic -29.82521E-1 00.00000E+0 34.86125E+2 00.00000E+0 00.00000E+0 +Ag+ + 3 Br- = AgBr3-2 + log_k 8.71 #91BAL/NOR, 68WAG + delta_h -66.741 #kJ/mol +# Enthalpy of formation: -325.180 kJ/mol + -analytic -29.82521E-1 00E+0 34.86125E+2 00E+0 00E+0 -+1.000Ag+ +1.000Cl- = AgCl - log_k +3.27 #91BAL/NOR; Uncertainty to include available data. - delta_h -17.100 #kJ/mol -# Enthalpy of formation: -78.390 kJ/mol - -analytic 27.42086E-2 00.00000E+0 89.31952E+1 00.00000E+0 00.00000E+0 +Ag+ + Cl- = AgCl + log_k 3.27 #91BAL/NOR; Uncertainty to include available data. + delta_h -17.1 #kJ/mol +# Enthalpy of formation: -78.390 kJ/mol + -analytic 27.42086E-2 00E+0 89.31952E+1 00E+0 00E+0 -+1.000Ag+ +2.000Cl- = AgCl2- - log_k +5.27 #91BAL/NOR; Uncertainty to include available data. - delta_h -28.754 #kJ/mol -# Enthalpy of formation: -257.124 kJ/mol - -analytic 23.25154E-2 00.00000E+0 15.01926E+2 00.00000E+0 00.00000E+0 +Ag+ + 2 Cl- = AgCl2- + log_k 5.27 #91BAL/NOR; Uncertainty to include available data. + delta_h -28.754 #kJ/mol +# Enthalpy of formation: -257.124 kJ/mol + -analytic 23.25154E-2 00E+0 15.01926E+2 00E+0 00E+0 -+1.000Ag+ +3.000Cl- = AgCl3-2 - log_k +5.29 #91BAL/NOR; Uncertainty to include available data. - delta_h -29.167 #kJ/mol -# Enthalpy of formation: -424.616 kJ/mol - -analytic 18.01609E-2 00.00000E+0 15.23499E+2 00.00000E+0 00.00000E+0 +Ag+ + 3 Cl- = AgCl3-2 + log_k 5.29 #91BAL/NOR; Uncertainty to include available data. + delta_h -29.167 #kJ/mol +# Enthalpy of formation: -424.616 kJ/mol + -analytic 18.01609E-2 00E+0 15.23499E+2 00E+0 00E+0 -+1.000Ag+ +4.000Cl- = AgCl4-3 - log_k +5.51 #91BAL/NOR; Uncertainty to include available data. - delta_h -26.099 #kJ/mol -# Enthalpy of formation: -588.628 kJ/mol - -analytic 93.76515E-2 00.00000E+0 13.63246E+2 00.00000E+0 00.00000E+0 +Ag+ + 4 Cl- = AgCl4-3 + log_k 5.51 #91BAL/NOR; Uncertainty to include available data. + delta_h -26.099 #kJ/mol +# Enthalpy of formation: -588.628 kJ/mol + -analytic 93.76515E-2 00E+0 13.63246E+2 00E+0 00E+0 -+1.000Ag+ +1.000CO3-2 = AgCO3- - log_k +2.69 #97SVE/SHO - delta_h -22.838 #kJ/mol -# Enthalpy of formation: -592.278 kJ/mol - -analytic -13.11046E-1 00.00000E+0 11.92912E+2 00.00000E+0 00.00000E+0 +Ag+ + CO3-2 = AgCO3- + log_k 2.69 #97SVE/SHO + delta_h -22.838 #kJ/mol +# Enthalpy of formation: -592.278 kJ/mol + -analytic -13.11046E-1 00E+0 11.92912E+2 00E+0 00E+0 -+1.000Ag+ +1.000I- = AgI - log_k +6.58 #76SMI/MAR - delta_h -36.962 #kJ/mol -# Enthalpy of formation: +12.048 kJ/mol - -analytic 10.45356E-2 00.00000E+0 19.30660E+2 00.00000E+0 00.00000E+0 +Ag+ + I- = AgI + log_k 6.58 #76SMI/MAR + delta_h -36.962 #kJ/mol +# Enthalpy of formation: +12.048 kJ/mol + -analytic 10.45356E-2 00E+0 19.3066E+2 00E+0 00E+0 -+1.000Ag+ +2.000I- = AgI2- - log_k +11.70 #76SMI/MAR - delta_h -76.578 #kJ/mol -# Enthalpy of formation: -84.347 kJ/mol - -analytic -17.15890E-1 00.00000E+0 39.99948E+2 00.00000E+0 00.00000E+0 +Ag+ + 2 I- = AgI2- + log_k 11.7 #76SMI/MAR + delta_h -76.578 #kJ/mol +# Enthalpy of formation: -84.347 kJ/mol + -analytic -17.1589E-1 00E+0 39.99948E+2 00E+0 00E+0 -+1.000Ag+ +3.000I- = AgI3-2 - log_k +13.28 - delta_h -114.914 #kJ/mol -# Enthalpy of formation: -179.463 kJ/mol - -analytic -68.52069E-1 00.00000E+0 60.02376E+2 00.00000E+0 00.00000E+0 +Ag+ + 3 I- = AgI3-2 + log_k 13.28 + delta_h -114.914 #kJ/mol +# Enthalpy of formation: -179.463 kJ/mol + -analytic -68.52069E-1 00E+0 60.02376E+2 00E+0 00E+0 -+1.000Ag+ +1.000NO3- = AgNO3 - log_k -0.29 #91BAL/NOR, 68WAG; Uncertainty to include available data. - delta_h -0.740 #kJ/mol +Ag+ + NO3- = AgNO3 + log_k -0.29 #91BAL/NOR, 68WAG; Uncertainty to include available data. + delta_h -0.74 #kJ/mol # Enthalpy of formation: -101.800 kJ/mol 82WAG/EVA - -analytic -41.96424E-2 00.00000E+0 38.65289E+0 00.00000E+0 00.00000E+0 + -analytic -41.96424E-2 00E+0 38.65289E+0 00E+0 00E+0 -+1.000Al+3 +1.000Cit-3 = Al(Cit) - log_k +9.90 #95AKR/BOU - -analytic 99.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Al+3 + Cit-3 = Al(Cit) + log_k 9.9 #95AKR/BOU + -analytic 99E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Al+3 -1.000H+ +2.000Cit-3 +1.000H2O = Al(Cit)2(OH)-4 - log_k +10.19 #95AKR/BOU - -analytic 10.19000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Al+3 - H+ + 2 Cit-3 + H2O = Al(Cit)2(OH)-4 + log_k 10.19 #95AKR/BOU + -analytic 10.19E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Al+3 +2.000Cit-3 = Al(Cit)2-3 - log_k +14.13 #95AKR/BOU - -analytic 14.13000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Al+3 + 2 Cit-3 = Al(Cit)2-3 + log_k 14.13 #95AKR/BOU + -analytic 14.13E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Al+3 +1.000Edta-4 = Al(Edta)- - log_k +19.08 #95AKR/BOU - -analytic 19.08000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Al+3 + Edta-4 = Al(Edta)- + log_k 19.08 #95AKR/BOU + -analytic 19.08E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Al+3 +1.000H+ +1.000Cit-3 = Al(HCit)+ - log_k +12.90 #95AKR/BOU - -analytic 12.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Al+3 + H+ + Cit-3 = Al(HCit)+ + log_k 12.9 #95AKR/BOU + -analytic 12.9E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Al+3 +1.000H+ +1.000Edta-4 = Al(HEdta) - log_k +21.82 #95AKR/BOU - -analytic 21.82000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Al+3 + H+ + Edta-4 = Al(HEdta) + log_k 21.82 #95AKR/BOU + -analytic 21.82E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Al+3 +1.000HGlu- = Al(HGlu)+2 - log_k +3.20 #08LAK/KIS - -analytic 32.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Al+3 + HGlu- = Al(HGlu)+2 + log_k 3.2 #08LAK/KIS + -analytic 32E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Al+3 +1.000H+ +1.000Nta-3 = Al(HNta)+ - log_k +15.13 #95AKR/BOU - -analytic 15.13000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Al+3 + H+ + Nta-3 = Al(HNta)+ + log_k 15.13 #95AKR/BOU + -analytic 15.13E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Al+3 +1.000H+ +1.000Ox-2 = Al(HOx)+2 - log_k +7.50 #95AKR/BOU - -analytic 75.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Al+3 + H+ + Ox-2 = Al(HOx)+2 + log_k 7.5 #95AKR/BOU + -analytic 75E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Al+3 +1.000IO3- = Al(IO3)+2 - log_k +2.46 #estimation NEA87 08/2/95 - -analytic 24.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Al+3 + IO3- = Al(IO3)+2 + log_k 2.46 #estimation NEA87 08/2/95 + -analytic 24.6E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Al+3 +2.000IO3- = Al(IO3)2+ - log_k +4.30 #estimation NEA87 08/2/95 - -analytic 43.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Al+3 + 2 IO3- = Al(IO3)2+ + log_k 4.3 #estimation NEA87 08/2/95 + -analytic 43E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Al+3 +1.000Nta-3 = Al(Nta) - log_k +13.23 #95AKR/BOU - -analytic 13.23000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Al+3 + Nta-3 = Al(Nta) + log_k 13.23 #95AKR/BOU + -analytic 13.23E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Al+3 -2.000H+ +1.000Nta-3 +2.000H2O = Al(Nta)(OH)2-2 - log_k -0.30 #95AKR/BOU - -analytic -30.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Al+3 - 2 H+ + Nta-3 + 2 H2O = Al(Nta)(OH)2-2 + log_k -0.3 #95AKR/BOU + -analytic -30E-2 00E+0 00E+0 00E+0 00E+0 -+1.000Al+3 +2.000Nta-3 = Al(Nta)2-3 - log_k +20.80 #95AKR/BOU - -analytic 20.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Al+3 + 2 Nta-3 = Al(Nta)2-3 + log_k 20.8 #95AKR/BOU + -analytic 20.8E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Al+3 -1.000H+ +1.000Cit-3 +1.000H2O = Al(OH)(Cit)- - log_k +8.10 #95AKR/BOU - -analytic 81.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Al+3 - H+ + Cit-3 + H2O = Al(OH)(Cit)- + log_k 8.1 #95AKR/BOU + -analytic 81E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Al+3 -1.000H+ +1.000Edta-4 +1.000H2O = Al(OH)(Edta)-2 - log_k +13.00 #95AKR/BOU - -analytic 13.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Al+3 - H+ + Edta-4 + H2O = Al(OH)(Edta)-2 + log_k 13 #95AKR/BOU + -analytic 13E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Al+3 -1.000H+ +1.000HGlu- +1.000H2O = Al(OH)(HGlu)+ - log_k -0.39 #08LAK/KIS - -analytic -39.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Al+3 - H+ + HGlu- + H2O = Al(OH)(HGlu)+ + log_k -0.39 #08LAK/KIS + -analytic -39E-2 00E+0 00E+0 00E+0 00E+0 -+1.000Al+3 -1.000H+ +2.000HGlu- +1.000H2O = Al(OH)(HGlu)2 - log_k +2.85 #08LAK/KIS - -analytic 28.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Al+3 - H+ + 2 HGlu- + H2O = Al(OH)(HGlu)2 + log_k 2.85 #08LAK/KIS + -analytic 28.5E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Al+3 -1.000H+ +1.000Nta-3 +1.000H2O = Al(OH)(Nta)- - log_k +6.79 #95AKR/BOU - -analytic 67.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Al+3 - H+ + Nta-3 + H2O = Al(OH)(Nta)- + log_k 6.79 #95AKR/BOU + -analytic 67.9E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Al+3 -1.000H+ +1.000H2O = Al(OH)+2 - log_k -4.95 #95POK/HEL - delta_h +49.759 #kJ/mol -# Enthalpy of formation: -774.471 kJ/mol - -analytic 37.67403E-1 00.00000E+0 -25.99094E+2 00.00000E+0 00.00000E+0 +Al+3 - H+ + H2O = Al(OH)+2 + log_k -4.95 #95POK/HEL + delta_h 49.759 #kJ/mol +# Enthalpy of formation: -774.471 kJ/mol + -analytic 37.67403E-1 00E+0 -25.99094E+2 00E+0 00E+0 -+1.000Al+3 -2.000H+ +1.000Edta-4 +2.000H2O = Al(OH)2(Edta)-3 - log_k +2.30 #95AKR/BOU - -analytic 23.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Al+3 - 2 H+ + Edta-4 + 2 H2O = Al(OH)2(Edta)-3 + log_k 2.3 #95AKR/BOU + -analytic 23E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Al+3 -2.000H+ +1.000HGlu- +2.000H2O = Al(OH)2(HGlu) - log_k -4.85 #08LAK/KIS - -analytic -48.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Al+3 - 2 H+ + HGlu- + 2 H2O = Al(OH)2(HGlu) + log_k -4.85 #08LAK/KIS + -analytic -48.5E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Al+3 -2.000H+ +2.000HGlu- +2.000H2O = Al(OH)2(HGlu)2- - log_k -2.60 #08LAK/KIS - -analytic -26.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Al+3 - 2 H+ + 2 HGlu- + 2 H2O = Al(OH)2(HGlu)2- + log_k -2.6 #08LAK/KIS + -analytic -26E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Al+3 -2.000H+ +2.000H2O = Al(OH)2+ - log_k -10.58 - delta_h +98.264 #kJ/mol +Al+3 - 2 H+ + 2 H2O = Al(OH)2+ + log_k -10.58 + delta_h 98.264 #kJ/mol # Enthalpy of formation: -1011.796 kJ/mol 95POK/HEL - -analytic 66.35114E-1 00.00000E+0 -51.32686E+2 00.00000E+0 00.00000E+0 + -analytic 66.35114E-1 00E+0 -51.32686E+2 00E+0 00E+0 -+1.000Al+3 -2.000H+ +1.000F- +2.000H2O = Al(OH)2F - log_k -4.21 - delta_h +118.636 #kJ/mol +Al+3 - 2 H+ + F- + 2 H2O = Al(OH)2F + log_k -4.21 + delta_h 118.636 #kJ/mol # Enthalpy of formation: -1326.774 kJ/mol 01TAG/SCH - -analytic 16.57414E+0 00.00000E+0 -61.96790E+2 00.00000E+0 00.00000E+0 + -analytic 16.57414E+0 00E+0 -61.9679E+2 00E+0 00E+0 -+1.000Al+3 -2.000H+ +2.000F- +2.000H2O = Al(OH)2F2- - log_k -1.99 - delta_h +134.839 #kJ/mol +Al+3 - 2 H+ + 2 F- + 2 H2O = Al(OH)2F2- + log_k -1.99 + delta_h 134.839 #kJ/mol # Enthalpy of formation: -1645.921 kJ/mol 01TAG/SCH - -analytic 21.63278E+0 00.00000E+0 -70.43131E+2 00.00000E+0 00.00000E+0 + -analytic 21.63278E+0 00E+0 -70.43131E+2 00E+0 00E+0 -+1.000Al+3 -3.000H+ +3.000H2O = Al(OH)3 - log_k -16.42 - delta_h +144.686 #kJ/mol +Al+3 - 3 H+ + 3 H2O = Al(OH)3 + log_k -16.42 + delta_h 144.686 #kJ/mol # Enthalpy of formation: -1251.204 kJ/mol 95POK/HEL - -analytic 89.27899E-1 00.00000E+0 -75.57476E+2 00.00000E+0 00.00000E+0 + -analytic 89.27899E-1 00E+0 -75.57476E+2 00E+0 00E+0 -+1.000Al+3 -3.000H+ +1.000HGlu- +3.000H2O = Al(OH)3(HGlu)- - log_k -11.11 #08LAK/KIS - -analytic -11.11000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Al+3 - 3 H+ + HGlu- + 3 H2O = Al(OH)3(HGlu)- + log_k -11.11 #08LAK/KIS + -analytic -11.11E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Al+3 -4.000H+ +4.000H2O = Al(OH)4- - log_k -22.87 - delta_h +180.881 #kJ/mol +Al+3 - 4 H+ + 4 H2O = Al(OH)4- + log_k -22.87 + delta_h 180.881 #kJ/mol # Enthalpy of formation: -1500.839 kJ/mol 95POK/HEL - -analytic 88.18991E-1 00.00000E+0 -94.48073E+2 00.00000E+0 00.00000E+0 + -analytic 88.18991E-1 00E+0 -94.48073E+2 00E+0 00E+0 -+1.000Al+3 -4.000H+ +1.000HGlu- +4.000H2O = Al(OH)4(HGlu)-2 - log_k -20.47 #13PAL/TAS - -analytic -20.47000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Al+3 - 4 H+ + HGlu- + 4 H2O = Al(OH)4(HGlu)-2 + log_k -20.47 #13PAL/TAS + -analytic -20.47E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Al+3 +1.000Ox-2 = Al(Ox)+ - log_k +9.40 #95AKR/BOU - -analytic 94.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Al+3 + Ox-2 = Al(Ox)+ + log_k 9.4 #95AKR/BOU + -analytic 94E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Al+3 +2.000Ox-2 = Al(Ox)2- - log_k +15.39 #95AKR/BOU - -analytic 15.39000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Al+3 + 2 Ox-2 = Al(Ox)2- + log_k 15.39 #95AKR/BOU + -analytic 15.39E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Al+3 +3.000Ox-2 = Al(Ox)3-3 - log_k +18.30 #95AKR/BOU - -analytic 18.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Al+3 + 3 Ox-2 = Al(Ox)3-3 + log_k 18.3 #95AKR/BOU + -analytic 18.3E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Al+3 +1.000SO4-2 = Al(SO4)+ - log_k +3.17 #01TAG/SCH - delta_h +18.869 #kJ/mol -# Enthalpy of formation: -1428.870 kJ/mol - -analytic 64.75707E-1 00.00000E+0 -98.55965E+1 00.00000E+0 00.00000E+0 +Al+3 + SO4-2 = Al(SO4)+ + log_k 3.17 #01TAG/SCH + delta_h 18.869 #kJ/mol +# Enthalpy of formation: -1428.870 kJ/mol + -analytic 64.75707E-1 00E+0 -98.55965E+1 00E+0 00E+0 -+2.000Al+3 -2.000H+ +4.000Ox-2 +2.000H2O = Al2(Ox)4(OH)2-4 - log_k +22.00 #95AKR/BOU - -analytic 22.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 Al+3 - 2 H+ + 4 Ox-2 + 2 H2O = Al2(Ox)4(OH)2-4 + log_k 22 #95AKR/BOU + -analytic 22E+0 00E+0 00E+0 00E+0 00E+0 -+3.000Al+3 -4.000H+ +3.000Cit-3 +4.000H2O = Al3(Cit)3(OH)4-4 - log_k +20.60 #95AKR/BOU - -analytic 20.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +3 Al+3 - 4 H+ + 3 Cit-3 + 4 H2O = Al3(Cit)3(OH)4-4 + log_k 20.6 #95AKR/BOU + -analytic 20.6E+0 00E+0 00E+0 00E+0 00E+0 -+3.000Al+3 -3.000H+ +3.000Ox-2 +3.000H2O = Al3(Ox)3(OH)3 - log_k +16.00 #95AKR/BOU - -analytic 16.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +3 Al+3 - 3 H+ + 3 Ox-2 + 3 H2O = Al3(Ox)3(OH)3 + log_k 16 #95AKR/BOU + -analytic 16E+0 00E+0 00E+0 00E+0 00E+0 -+4.000Al+3 -4.000H+ +4.000Ox-2 +4.000H2O = Al4(Ox)4(OH)4 - log_k +21.00 #95AKR/BOU - -analytic 21.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +4 Al+3 - 4 H+ + 4 Ox-2 + 4 H2O = Al4(Ox)4(OH)4 + log_k 21 #95AKR/BOU + -analytic 21E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Al+3 +1.000F- = AlF+2 - log_k +6.98 #01TAG/SCH - delta_h -0.345 #kJ/mol -# Enthalpy of formation: -874.094 kJ/mol - -analytic 69.19559E-1 00.00000E+0 18.02061E+0 00.00000E+0 00.00000E+0 +Al+3 + F- = AlF+2 + log_k 6.98 #01TAG/SCH + delta_h -0.345 #kJ/mol +# Enthalpy of formation: -874.094 kJ/mol + -analytic 69.19559E-1 00E+0 18.02061E+0 00E+0 00E+0 -+1.000Al+3 +2.000F- = AlF2+ - log_k +12.50 #01TAG/SCH - delta_h +74.869 #kJ/mol -# Enthalpy of formation: -1134.230 kJ/mol - -analytic 25.61649E+0 00.00000E+0 -39.10680E+2 00.00000E+0 00.00000E+0 +Al+3 + 2 F- = AlF2+ + log_k 12.5 #01TAG/SCH + delta_h 74.869 #kJ/mol +# Enthalpy of formation: -1134.230 kJ/mol + -analytic 25.61649E+0 00E+0 -39.1068E+2 00E+0 00E+0 -+1.000Al+3 +3.000F- = AlF3 - log_k +16.55 #01TAG/SCH - delta_h +0.616 #kJ/mol -# Enthalpy of formation: -1543.833 kJ/mol - -analytic 16.65792E+0 00.00000E+0 -32.17592E+0 00.00000E+0 00.00000E+0 +Al+3 + 3 F- = AlF3 + log_k 16.55 #01TAG/SCH + delta_h 0.616 #kJ/mol +# Enthalpy of formation: -1543.833 kJ/mol + -analytic 16.65792E+0 00E+0 -32.17592E+0 00E+0 00E+0 -+1.000Al+3 +4.000F- = AlF4- - log_k +18.93 #01TAG/SCH - delta_h +0.824 #kJ/mol -# Enthalpy of formation: -1878.974 kJ/mol - -analytic 19.07436E+0 00.00000E+0 -43.04052E+0 00.00000E+0 00.00000E+0 +Al+3 + 4 F- = AlF4- + log_k 18.93 #01TAG/SCH + delta_h 0.824 #kJ/mol +# Enthalpy of formation: -1878.974 kJ/mol + -analytic 19.07436E+0 00E+0 -43.04052E+0 00E+0 00E+0 -+1.000Al+3 -1.000H+ +1.000H4(SiO4) = AlH3SiO4+2 - log_k -2.38 #01TAG/SCH - delta_h +77.382 #kJ/mol -# Enthalpy of formation: -1922.212 kJ/mol - -analytic 11.17674E+0 00.00000E+0 -40.41943E+2 00.00000E+0 00.00000E+0 +Al+3 - H+ + H4(SiO4) = AlH3SiO4+2 + log_k -2.38 #01TAG/SCH + delta_h 77.382 #kJ/mol +# Enthalpy of formation: -1922.212 kJ/mol + -analytic 11.17674E+0 00E+0 -40.41943E+2 00E+0 00E+0 -+1.000Al+3 -1.000H+ +2.000F- +1.000H2O = AlOHF2 - log_k +0.21 - delta_h +139.337 #kJ/mol +Al+3 - H+ + 2 F- + H2O = AlOHF2 + log_k 0.21 + delta_h 139.337 #kJ/mol # Enthalpy of formation: -1355.593 kJ/mol 01TAG/SCH - -analytic 24.62079E+0 00.00000E+0 -72.78078E+2 00.00000E+0 00.00000E+0 + -analytic 24.62079E+0 00E+0 -72.78078E+2 00E+0 00E+0 -+1.000Am+3 +1.000Acetate- = Am(Acetate)+2 - log_k +2.94 #11RIC/GRI - -analytic 29.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Am+3 + Acetate- = Am(Acetate)+2 + log_k 2.94 #11RIC/GRI + -analytic 29.4E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Am+3 +2.000Acetate- = Am(Acetate)2+ - log_k +5.07 #69MOS - -analytic 50.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Am+3 + 2 Acetate- = Am(Acetate)2+ + log_k 5.07 #69MOS + -analytic 50.7E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Am+3 +3.000Acetate- = Am(Acetate)3 - log_k +6.54 #69MOS - -analytic 65.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Am+3 + 3 Acetate- = Am(Acetate)3 + log_k 6.54 #69MOS + -analytic 65.4E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Am+3 +1.000Cit-3 = Am(Cit) - log_k +8.55 #05HUM/AND - -analytic 85.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Am+3 + Cit-3 = Am(Cit) + log_k 8.55 #05HUM/AND + -analytic 85.5E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Am+3 +2.000Cit-3 = Am(Cit)2-3 - log_k +13.90 #05HUM/AND - -analytic 13.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Am+3 + 2 Cit-3 = Am(Cit)2-3 + log_k 13.9 #05HUM/AND + -analytic 13.9E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Am+3 +1.000CO3-2 = Am(CO3)+ - log_k +7.90 #recalculated from 03GUI/FAN - delta_h +18.174 #kJ/mol -# Enthalpy of formation: -1273.757 kJ/mol - -analytic 11.08395E+0 00.00000E+0 -94.92941E+1 00.00000E+0 00.00000E+0 +Am+3 + CO3-2 = Am(CO3)+ + log_k 7.9 #recalculated from 03GUI/FAN + delta_h 18.174 #kJ/mol +# Enthalpy of formation: -1273.757 kJ/mol + -analytic 11.08395E+0 00E+0 -94.92941E+1 00E+0 00E+0 -+1.000Am+3 +2.000CO3-2 = Am(CO3)2- - log_k +12.60 #recalculated from 03GUI/FAN - -analytic 12.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Am+3 + 2 CO3-2 = Am(CO3)2- + log_k 12.6 #recalculated from 03GUI/FAN + -analytic 12.6E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Am+3 +3.000CO3-2 = Am(CO3)3-3 - log_k +14.60 #Recalculated from 03GUI/FAN - -analytic 14.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Am+3 + 3 CO3-2 = Am(CO3)3-3 + log_k 14.6 #Recalculated from 03GUI/FAN + -analytic 14.6E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Am+3 -1.000e- +5.000CO3-2 = Am(CO3)5-6 - log_k -5.10 #03GUI/FAN - -analytic -51.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Am+3 - e- + 5 CO3-2 = Am(CO3)5-6 + log_k -5.1 #03GUI/FAN + -analytic -51E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Am+3 +1.000Edta-4 = Am(Edta)- - log_k +19.67 #05HUM/AND - delta_h -10.600 #kJ/mol 05HUM/AND -# Enthalpy of formation: -2332.100 kJ/mol - -analytic 17.81296E+0 00.00000E+0 55.36766E+1 00.00000E+0 00.00000E+0 +Am+3 + Edta-4 = Am(Edta)- + log_k 19.67 #05HUM/AND + delta_h -10.6 #kJ/mol 05HUM/AND +# Enthalpy of formation: -2332.100 kJ/mol + -analytic 17.81296E+0 00E+0 55.36766E+1 00E+0 00E+0 -+1.000Am+3 +1.000H2(PO4)- = Am(H2PO4)+2 - log_k +2.46 #20GRE/GAO - -analytic 24.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Am+3 + H2(PO4)- = Am(H2PO4)+2 + log_k 2.46 #20GRE/GAO + -analytic 24.6E-1 00E+0 00E+0 00E+0 00E+0 -+1.000H+ +1.000Am+3 +1.000Cit-3 = Am(HCit)+ - log_k +12.86 #05HUM/AND - -analytic 12.86000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +H+ + Am+3 + Cit-3 = Am(HCit)+ + log_k 12.86 #05HUM/AND + -analytic 12.86E+0 00E+0 00E+0 00E+0 00E+0 -+2.000H+ +1.000Am+3 +2.000Cit-3 = Am(HCit)2- - log_k +23.52 #05HUM/AND - -analytic 23.52000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 H+ + Am+3 + 2 Cit-3 = Am(HCit)2- + log_k 23.52 #05HUM/AND + -analytic 23.52E+0 00E+0 00E+0 00E+0 00E+0 -+1.000H+ +1.000Am+3 +1.000CO3-2 = Am(HCO3)+2 - log_k +13.43 #03GUI/FAN - -analytic 13.43000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +H+ + Am+3 + CO3-2 = Am(HCO3)+2 + log_k 13.43 #03GUI/FAN + -analytic 13.43E+0 00E+0 00E+0 00E+0 00E+0 -+1.000H+ +1.000Am+3 +1.000Edta-4 = Am(HEdta) - log_k +21.84 #05HUM/AND - -analytic 21.84000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +H+ + Am+3 + Edta-4 = Am(HEdta) + log_k 21.84 #05HUM/AND + -analytic 21.84E+0 00E+0 00E+0 00E+0 00E+0 --1.000H+ +1.000Am+3 +1.000H2(PO4)- = Am(HPO4)+ - log_k -1.74 #Estimated by correlation with An(III) in function of ionic radii. - -analytic -17.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- H+ + Am+3 + H2(PO4)- = Am(HPO4)+ + log_k -1.74 #Estimated by correlation with An(III) in function of ionic radii. + -analytic -17.4E-1 00E+0 00E+0 00E+0 00E+0 --2.000H+ +1.000Am+3 +2.000H2(PO4)- = Am(HPO4)2- - log_k -5.30 #Estimated by correlation with An(III) in function of ionic radii. - -analytic -53.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 2 H+ + Am+3 + 2 H2(PO4)- = Am(HPO4)2- + log_k -5.3 #Estimated by correlation with An(III) in function of ionic radii. + -analytic -53E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Am+3 +1.000NO3- = Am(NO3)+2 - log_k +1.28 #20GRE/GAO - delta_h +1.800 #kJ/mol 20GRE/GAO -# Enthalpy of formation: -821.750 kJ/mol - -analytic 15.95346E-1 00.00000E+0 -94.02055E+0 00.00000E+0 00.00000E+0 +Am+3 + NO3- = Am(NO3)+2 + log_k 1.28 #20GRE/GAO + delta_h 1.8 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -821.750 kJ/mol + -analytic 15.95346E-1 00E+0 -94.02055E+0 00E+0 00E+0 -+1.000Am+3 +2.000NO3- = Am(NO3)2+ - log_k +0.88 #20GRE/GAO - delta_h +10.800 #kJ/mol 20GRE/GAO -# Enthalpy of formation: -1019.600 kJ/mol - -analytic 27.72079E-1 00.00000E+0 -56.41233E+1 00.00000E+0 00.00000E+0 +Am+3 + 2 NO3- = Am(NO3)2+ + log_k 0.88 #20GRE/GAO + delta_h 10.8 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -1019.600 kJ/mol + -analytic 27.72079E-1 00E+0 -56.41233E+1 00E+0 00E+0 -+1.000Am+3 +1.000Nta-3 = Am(Nta) - log_k +13.00 #95AKR/BOU - -analytic 13.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Am+3 + Nta-3 = Am(Nta) + log_k 13 #95AKR/BOU + -analytic 13E+0 00E+0 00E+0 00E+0 00E+0 --1.000H+ +1.000Am+3 +1.000H2O = Am(OH)+2 - log_k -7.20 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE - delta_h +41.492 #kJ/mol -# Enthalpy of formation: -861.038 kJ/mol - -analytic 69.08637E-3 00.00000E+0 -21.67278E+2 00.00000E+0 00.00000E+0 +- H+ + Am+3 + H2O = Am(OH)+2 + log_k -7.2 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 41.492 #kJ/mol +# Enthalpy of formation: -861.038 kJ/mol + -analytic 69.08637E-3 00E+0 -21.67278E+2 00E+0 00E+0 --2.000H+ +1.000Am+3 +1.000HGlu- +2.000H2O = Am(OH)2(HGlu) - log_k -10.97 #Analogy with Pu(OH)2(HIsa)(aq) - -analytic -10.97000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 2 H+ + Am+3 + HGlu- + 2 H2O = Am(OH)2(HGlu) + log_k -10.97 #Analogy with Pu(OH)2(HIsa)(aq) + -analytic -10.97E+0 00E+0 00E+0 00E+0 00E+0 --2.000H+ +1.000Am+3 +1.000HIsa- +2.000H2O = Am(OH)2(HIsa) - log_k -10.97 #Analogy with Pu(OH)2(HIsa)(aq) - -analytic -10.97000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 2 H+ + Am+3 + HIsa- + 2 H2O = Am(OH)2(HIsa) + log_k -10.97 #Analogy with Pu(OH)2(HIsa)(aq) + -analytic -10.97E+0 00E+0 00E+0 00E+0 00E+0 --2.000H+ +1.000Am+3 +2.000H2O = Am(OH)2+ - log_k -15.10 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE - delta_h +94.628 #kJ/mol -# Enthalpy of formation: -1093.732 kJ/mol - -analytic 14.78114E-1 00.00000E+0 -49.42765E+2 00.00000E+0 00.00000E+0 +- 2 H+ + Am+3 + 2 H2O = Am(OH)2+ + log_k -15.1 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 94.628 #kJ/mol +# Enthalpy of formation: -1093.732 kJ/mol + -analytic 14.78114E-1 00E+0 -49.42765E+2 00E+0 00E+0 --3.000H+ +1.000Am+3 +3.000H2O = Am(OH)3 - log_k -26.20 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE - delta_h +156.808 #kJ/mol -# Enthalpy of formation: -1317.382 kJ/mol - -analytic 12.71582E-1 00.00000E+0 -81.90652E+2 00.00000E+0 00.00000E+0 +- 3 H+ + Am+3 + 3 H2O = Am(OH)3 + log_k -26.2 #03GUI/FAN, 88STA/KIM1, 94RUN/KIM, 83EDE/BUC, 83CAC/CHO, 92WIM/KLE + delta_h 156.808 #kJ/mol +# Enthalpy of formation: -1317.382 kJ/mol + -analytic 12.71582E-1 00E+0 -81.90652E+2 00E+0 00E+0 -+1.000Am+3 +1.000Ox-2 = Am(Ox)+ - log_k +6.51 #05HUM/AND - -analytic 65.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Am+3 + Ox-2 = Am(Ox)+ + log_k 6.51 #05HUM/AND + -analytic 65.1E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Am+3 +2.000Ox-2 = Am(Ox)2- - log_k +10.71 #05HUM/AND - -analytic 10.71000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Am+3 + 2 Ox-2 = Am(Ox)2- + log_k 10.71 #05HUM/AND + -analytic 10.71E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Am+3 +3.000Ox-2 = Am(Ox)3-3 - log_k +13.00 #05HUM/AND - -analytic 13.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Am+3 + 3 Ox-2 = Am(Ox)3-3 + log_k 13 #05HUM/AND + -analytic 13E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Am+3 +1.000Phthalat-2 = Am(Phthalat)+ - log_k +4.93 #In analogy with Cm - -analytic 49.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Am+3 + Phthalat-2 = Am(Phthalat)+ + log_k 4.93 #In analogy with Cm + -analytic 49.3E-1 00E+0 00E+0 00E+0 00E+0 --2.000H+ +1.000Am+3 +1.000H2(PO4)- = Am(PO4) - log_k -7.76 #1. Estimated by correlation with An(III) in function of ionic radii - -analytic -77.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 2 H+ + Am+3 + H2(PO4)- = Am(PO4) + log_k -7.76 #1. Estimated by correlation with An(III) in function of ionic radii + -analytic -77.6E-1 00E+0 00E+0 00E+0 00E+0 --4.000H+ +1.000Am+3 +2.000H2(PO4)- = Am(PO4)2-3 - log_k -19.41 #Estimated by correlation with An(III) in function of ionic radii. - -analytic -19.41000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 4 H+ + Am+3 + 2 H2(PO4)- = Am(PO4)2-3 + log_k -19.41 #Estimated by correlation with An(III) in function of ionic radii. + -analytic -19.41E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Am+3 +1.000SO4-2 = Am(SO4)+ - log_k +3.50 #20GRE/GAO - delta_h +40.000 #kJ/mol 20GRE/GAO -# Enthalpy of formation: -1486.040 kJ/mol - -analytic 10.50770E+0 00.00000E+0 -20.89346E+2 00.00000E+0 00.00000E+0 +Am+3 + SO4-2 = Am(SO4)+ + log_k 3.5 #20GRE/GAO + delta_h 40 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -1486.040 kJ/mol + -analytic 10.5077E+0 00E+0 -20.89346E+2 00E+0 00E+0 -+1.000Am+3 +2.000SO4-2 = Am(SO4)2- - log_k +5.00 #20GRE/GAO - delta_h +70.000 #kJ/mol 20GRE/GAO -# Enthalpy of formation: -2365.380 kJ/mol - -analytic 17.26347E+0 00.00000E+0 -36.56355E+2 00.00000E+0 00.00000E+0 +Am+3 + 2 SO4-2 = Am(SO4)2- + log_k 5 #20GRE/GAO + delta_h 70 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -2365.380 kJ/mol + -analytic 17.26347E+0 00E+0 -36.56355E+2 00E+0 00E+0 -+1.000Am+3 +1.000Cl- = AmCl+2 - log_k +0.24 #20GRE/GAO - delta_h +19.390 #kJ/mol 00YEH/MAD -# Enthalpy of formation: -764.390 kJ/mol - -analytic 36.36982E-1 00.00000E+0 -10.12810E+2 00.00000E+0 00.00000E+0 +Am+3 + Cl- = AmCl+2 + log_k 0.24 #20GRE/GAO + delta_h 19.39 #kJ/mol 00YEH/MAD +# Enthalpy of formation: -764.390 kJ/mol + -analytic 36.36982E-1 00E+0 -10.1281E+2 00E+0 00E+0 -+1.000Am+3 +2.000Cl- = AmCl2+ - log_k -0.81 #20GRE/GAO - delta_h +54.900 #kJ/mol 20GRE/GAO -# Enthalpy of formation: -895.960 kJ/mol - -analytic 88.08067E-1 00.00000E+0 -28.67627E+2 00.00000E+0 00.00000E+0 +Am+3 + 2 Cl- = AmCl2+ + log_k -0.81 #20GRE/GAO + delta_h 54.9 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -895.960 kJ/mol + -analytic 88.08067E-1 00E+0 -28.67627E+2 00E+0 00E+0 -+1.000Am+3 +1.000F- = AmF+2 - log_k +3.40 #20GRE/GAO - delta_h +12.100 #kJ/mol 20GRE/GAO -# Enthalpy of formation: -939.950 kJ/mol - -analytic 55.19829E-1 00.00000E+0 -63.20270E+1 00.00000E+0 00.00000E+0 +Am+3 + F- = AmF+2 + log_k 3.4 #20GRE/GAO + delta_h 12.1 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -939.950 kJ/mol + -analytic 55.19829E-1 00E+0 -63.2027E+1 00E+0 00E+0 -+1.000Am+3 +2.000F- = AmF2+ - log_k +5.80 #20GRE/GAO - delta_h +45.100 #kJ/mol 20GRE/GAO -# Enthalpy of formation: -1242.300 kJ/mol - -analytic 13.70118E+0 00.00000E+0 -23.55737E+2 00.00000E+0 00.00000E+0 +Am+3 + 2 F- = AmF2+ + log_k 5.8 #20GRE/GAO + delta_h 45.1 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -1242.300 kJ/mol + -analytic 13.70118E+0 00E+0 -23.55737E+2 00E+0 00E+0 -+1.000Am+3 +3.000F- = AmF3 - log_k +10.82 #69AZI/LYL - delta_h +20.407 #kJ/mol -# Enthalpy of formation: -1602.342 kJ/mol - -analytic 14.39515E+0 00.00000E+0 -10.65932E+2 00.00000E+0 00.00000E+0 +Am+3 + 3 F- = AmF3 + log_k 10.82 #69AZI/LYL + delta_h 20.407 #kJ/mol +# Enthalpy of formation: -1602.342 kJ/mol + -analytic 14.39515E+0 00E+0 -10.65932E+2 00E+0 00E+0 -+1.000AmO2+ +1.000CO3-2 = AmO2(CO3)- - log_k +5.10 #03GUI/FAN - -analytic 51.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +AmO2+ + CO3-2 = AmO2(CO3)- + log_k 5.1 #03GUI/FAN + -analytic 51E-1 00E+0 00E+0 00E+0 00E+0 -+1.000AmO2+ +2.000CO3-2 = AmO2(CO3)2-3 - log_k +6.70 #03GUI/FAN - -analytic 67.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +AmO2+ + 2 CO3-2 = AmO2(CO3)2-3 + log_k 6.7 #03GUI/FAN + -analytic 67E-1 00E+0 00E+0 00E+0 00E+0 -+1.000AmO2+ +3.000CO3-2 = AmO2(CO3)3-5 - log_k +5.10 #03GUI/FAN - -analytic 51.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +AmO2+ + 3 CO3-2 = AmO2(CO3)3-5 + log_k 5.1 #03GUI/FAN + -analytic 51E-1 00E+0 00E+0 00E+0 00E+0 --2.000H+ +1.000AmO2+ +2.000H2O = AmO2(OH)2- - log_k -23.60 #03GUI/FAN - -analytic -23.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 2 H+ + AmO2+ + 2 H2O = AmO2(OH)2- + log_k -23.6 #03GUI/FAN + -analytic -23.6E+0 00E+0 00E+0 00E+0 00E+0 --1.000H+ +1.000AmO2+ +1.000H2O = AmO2OH - log_k -11.30 #03GUI/FAN - -analytic -11.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- H+ + AmO2+ + H2O = AmO2OH + log_k -11.3 #03GUI/FAN + -analytic -11.3E+0 00E+0 00E+0 00E+0 00E+0 --1.000H+ +1.000Am+3 +1.000H4(SiO4) = AmSiO(OH)3+2 - log_k -2.31 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN - delta_h +47.963 #kJ/mol 20GRE/GAO -# Enthalpy of formation: -2029.931 kJ/mol - -analytic 60.92757E-1 00.00000E+0 -25.05282E+2 00.00000E+0 00.00000E+0 +- H+ + Am+3 + H4(SiO4) = AmSiO(OH)3+2 + log_k -2.31 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN + delta_h 47.963 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -2029.931 kJ/mol + -analytic 60.92757E-1 00E+0 -25.05282E+2 00E+0 00E+0 --3.000H+ +1.000H3(AsO3) = AsO3-3 - log_k -38.59 #79IVA/VOR - -analytic -38.59000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 3 H+ + H3(AsO3) = AsO3-3 + log_k -38.59 #79IVA/VOR + -analytic -38.59E+0 00E+0 00E+0 00E+0 00E+0 -+1.000H+ +1.000B(OH)4- -1.000H2O = B(OH)3 - log_k +9.24 - delta_h -13.514 #kJ/mol +H+ + B(OH)4- - H2O = B(OH)3 + log_k 9.24 + delta_h -13.514 #kJ/mol # Enthalpy of formation: -1072.800 kJ/mol 01LEM/FUG - -analytic 68.72449E-1 00.00000E+0 70.58854E+1 00.00000E+0 00.00000E+0 + -analytic 68.72449E-1 00E+0 70.58854E+1 00E+0 00E+0 -+2.000H+ +3.000B(OH)4- -7.000H2O = B3O5- - log_k +20.90 #97CRO - -analytic 20.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 H+ + 3 B(OH)4- - 7 H2O = B3O5- + log_k 20.9 #97CRO + -analytic 20.9E+0 00E+0 00E+0 00E+0 00E+0 -+2.000H+ +4.000B(OH)4- -9.000H2O = B4O7-2 - log_k +21.90 #97CRO - -analytic 21.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 H+ + 4 B(OH)4- - 9 H2O = B4O7-2 + log_k 21.9 #97CRO + -analytic 21.9E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Ba+2 +1.000CO3-2 = Ba(CO3) - log_k +2.71 #86BUS/PLU - delta_h +14.841 #kJ/mol 86BUS/PLU -# Enthalpy of formation: -1195.189 kJ/mol - -analytic 53.10032E-1 00.00000E+0 -77.51994E+1 00.00000E+0 00.00000E+0 +Ba+2 + CO3-2 = Ba(CO3) + log_k 2.71 #86BUS/PLU + delta_h 14.841 #kJ/mol 86BUS/PLU +# Enthalpy of formation: -1195.189 kJ/mol + -analytic 53.10032E-1 00E+0 -77.51994E+1 00E+0 00E+0 -+1.000Ba+2 +1.000H+ +1.000CO3-2 = Ba(HCO3)+ - log_k +11.31 #86BUS/PLU - delta_h +8.560 #kJ/mol 86BUS/PLU -# Enthalpy of formation: -1201.470 kJ/mol - -analytic 12.80965E+0 00.00000E+0 -44.71199E+1 00.00000E+0 00.00000E+0 +Ba+2 + H+ + CO3-2 = Ba(HCO3)+ + log_k 11.31 #86BUS/PLU + delta_h 8.56 #kJ/mol 86BUS/PLU +# Enthalpy of formation: -1201.470 kJ/mol + -analytic 12.80965E+0 00E+0 -44.71199E+1 00E+0 00E+0 -+1.000Ba+2 +1.000NO3- = Ba(NO3)+ - log_k -0.31 - delta_h +6.819 #kJ/mol -# Enthalpy of formation: -734.831 kJ/mol - -analytic 88.46375E-2 00.00000E+0 -35.61812E+1 00.00000E+0 00.00000E+0 +Ba+2 + NO3- = Ba(NO3)+ + log_k -0.31 + delta_h 6.819 #kJ/mol +# Enthalpy of formation: -734.831 kJ/mol + -analytic 88.46375E-2 00E+0 -35.61812E+1 00E+0 00E+0 -+1.000Ba+2 -1.000H+ +1.000H2O = Ba(OH)+ - log_k -13.47 #76BAE/MES - delta_h +87.397 #kJ/mol -# Enthalpy of formation: -733.233 kJ/mol - -analytic 18.41297E-1 00.00000E+0 -45.65063E+2 00.00000E+0 00.00000E+0 +Ba+2 - H+ + H2O = Ba(OH)+ + log_k -13.47 #76BAE/MES + delta_h 87.397 #kJ/mol +# Enthalpy of formation: -733.233 kJ/mol + -analytic 18.41297E-1 00E+0 -45.65063E+2 00E+0 00E+0 -+1.000Ba+2 +1.000SO4-2 = Ba(SO4) - log_k +2.70 #76SMI/MAR; Uncertainty to include available data. - delta_h +7.367 #kJ/mol -# Enthalpy of formation: -1436.772 kJ/mol - -analytic 39.90643E-1 00.00000E+0 -38.48052E+1 00.00000E+0 00.00000E+0 +Ba+2 + SO4-2 = Ba(SO4) + log_k 2.7 #76SMI/MAR; Uncertainty to include available data. + delta_h 7.367 #kJ/mol +# Enthalpy of formation: -1436.772 kJ/mol + -analytic 39.90643E-1 00E+0 -38.48052E+1 00E+0 00E+0 -+2.000Ba+2 +1.000UO2+2 +3.000CO3-2 = Ba2UO2(CO3)3 - log_k +29.75 #06DON/BRO - -analytic 29.75000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 Ba+2 + UO2+2 + 3 CO3-2 = Ba2UO2(CO3)3 + log_k 29.75 #06DON/BRO + -analytic 29.75E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Ba+2 +1.000B(OH)4- = BaB(OH)4+ - log_k +1.49 #80BAS - -analytic 14.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ba+2 + B(OH)4- = BaB(OH)4+ + log_k 1.49 #80BAS + -analytic 14.9E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Ba+2 +1.000F- = BaF+ - log_k +0.40 - delta_h +6.698 #kJ/mol +Ba+2 + F- = BaF+ + log_k 0.4 + delta_h 6.698 #kJ/mol # Enthalpy of formation: -863.452 kJ/mol 97SVE/SHO - -analytic 15.73439E-1 00.00000E+0 -34.98609E+1 00.00000E+0 00.00000E+0 - -+1.000Ba+2 +1.000UO2+2 +3.000CO3-2 = BaUO2(CO3)3-2 - log_k +25.60 #20GRE/GAO - -analytic 25.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - --1.000H+ +1.000CO3-2 +1.000H2O +1.000Be+2 = Be(OH)(CO3)- - log_k +1.85 #87BRU/GRE - -analytic 18.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - --1.000H+ +1.000H2O +1.000Be+2 = Be(OH)+ - log_k -5.49 #17CAM/COL - -analytic -54.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - --2.000H+ +2.000H2O +1.000Be+2 = Be(OH)2 - log_k -13.70 #20ÇEV/GAO - -analytic -13.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - --2.000H+ +1.000CO3-2 +2.000H2O +1.000Be+2 = Be(OH)2(CO3)-2 - log_k -6.04 #87BRU/GRE - -analytic -60.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - --3.000H+ +3.000H2O +1.000Be+2 = Be(OH)3- - log_k -24.30 #20ÇEV/GAO - -analytic -24.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - --4.000H+ +4.000H2O +1.000Be+2 = Be(OH)4-2 - log_k -37.60 #20ÇEV/GAO - -analytic -37.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+2.000SO4-2 +1.000Be+2 = Be(SO4)2-2 - log_k +3.35 #67SEI/SAK - -analytic 33.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+3.000SO4-2 +1.000Be+2 = Be(SO4)3-4 - log_k +4.58 #67SEI/SAK - -analytic 45.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - --1.000H+ +1.000H2O +2.000Be+2 = Be2(OH)+3 - log_k -3.47 #87BRU - delta_h +20.420 #kJ/mol 67MES/BAE -# Enthalpy of formation: -1031.010 kJ/mol - -analytic 10.74304E-2 00.00000E+0 -10.66611E+2 00.00000E+0 00.00000E+0 - --1.000H+ +1.000CO3-2 +1.000H2O +3.000Be+2 = Be3(OH)(CO3)+3 - log_k +9.47 #87BRU/GRE - -analytic 94.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - --3.000H+ +3.000CO3-2 +3.000H2O +3.000Be+2 = Be3(OH)3(CO3)3-3 - log_k +9.04 #87BRU/GRE - -analytic 90.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - --3.000H+ +3.000H2O +3.000Be+2 = Be3(OH)3+3 - log_k -8.86 #87BRU - delta_h +66.944 #kJ/mol 67MES/BAE -# Enthalpy of formation: -1938.946 kJ/mol - -analytic 28.68085E-1 00.00000E+0 -34.96729E+2 00.00000E+0 00.00000E+0 - --4.000H+ +3.000CO3-2 +4.000H2O +3.000Be+2 = Be3(OH)4(CO3)3-4 - log_k +1.06 #87BRU/GRE - -analytic 10.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - --4.000H+ +1.000CO3-2 +4.000H2O +5.000Be+2 = Be5(OH)4(CO3)+4 - log_k +1.16 #87BRU/GREa - -analytic 11.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - --6.000H+ +6.000H2O +5.000Be+2 = Be5(OH)6+4 - log_k -19.50 #87BRU - -analytic -19.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - --5.000H+ +2.000CO3-2 +5.000H2O +6.000Be+2 = Be6(OH)5(CO3)2+3 - log_k +8.91 #87BRU/GREa - -analytic 89.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - --8.000H+ +8.000H2O +6.000Be+2 = Be6(OH)8+4 - log_k -26.30 #87BRU - -analytic -26.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Cl- +1.000Be+2 = BeCl+ - log_k +0.19 #65MOR/JON - -analytic 19.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000CO3-2 +1.000Be+2 = BeCO3 - log_k +8.57 #87BRU/GRE - -analytic 85.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000F- +1.000Be+2 = BeF+ - log_k +5.52 #69MES/BAE - delta_h -1.464 #kJ/mol 69MES/BAE -# Enthalpy of formation: -719.614 kJ/mol - -analytic 52.63518E-1 00.00000E+0 76.47005E+0 00.00000E+0 00.00000E+0 - -+2.000F- +1.000Be+2 = BeF2 - log_k +9.67 #69MES/BAE - delta_h -6.318 #kJ/mol 69MES/BAE -# Enthalpy of formation: -1059.818 kJ/mol - -analytic 85.63134E-1 00.00000E+0 33.00121E+1 00.00000E+0 00.00000E+0 - -+3.000F- +1.000Be+2 = BeF3- - log_k +12.44 #69MES/BAE - delta_h -7.531 #kJ/mol 69MES/BAE -# Enthalpy of formation: -1396.381 kJ/mol - -analytic 11.12063E+0 00.00000E+0 39.33715E+1 00.00000E+0 00.00000E+0 - -+4.000F- +1.000Be+2 = BeF4-2 - log_k +13.44 #69MES/BAE - delta_h -9.456 #kJ/mol 69MES/BAE -# Enthalpy of formation: -1733.656 kJ/mol - -analytic 11.78338E+0 00.00000E+0 49.39213E+1 00.00000E+0 00.00000E+0 - -+1.000SO4-2 +1.000Be+2 = BeSO4 - log_k +2.03 #62BEL/KOL - -analytic 20.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000H+ +1.000F- +1.000B(OH)4- -1.000H2O = BF(OH)3- - log_k +8.94 #77NOR/JEN - delta_h -39.078 #kJ/mol 77NOR/JEN -# Enthalpy of formation: -1433.714 kJ/mol - -analytic 20.93828E-1 00.00000E+0 20.41186E+2 00.00000E+0 00.00000E+0 - -+2.000H+ +2.000F- +1.000B(OH)4- -2.000H2O = BF2(OH)2- - log_k +16.97 #77NOR/JEN - delta_h -38.702 #kJ/mol 77NOR/JEN -# Enthalpy of formation: -1482.858 kJ/mol - -analytic 10.18970E+0 00.00000E+0 20.21546E+2 00.00000E+0 00.00000E+0 - -+3.000H+ +3.000F- +1.000B(OH)4- -3.000H2O = BF3(OH)- - log_k +23.01 #77NOR/JEN - delta_h -38.326 #kJ/mol 77NOR/JEN -# Enthalpy of formation: -1532.002 kJ/mol - -analytic 16.29557E+0 00.00000E+0 20.01906E+2 00.00000E+0 00.00000E+0 - -+4.000H+ +4.000F- +1.000B(OH)4- -4.000H2O = BF4- - log_k +29.62 #77NOR/JEN - delta_h +73.680 #kJ/mol 77NOR/JEN -# Enthalpy of formation: -1469.516 kJ/mol - -analytic 42.52818E+0 00.00000E+0 -38.48574E+2 00.00000E+0 00.00000E+0 - -+1.000Ca+2 +1.000Acetate- = Ca(Acetate)+ - log_k +1.12 #95DER/DIG - delta_h +0.143 #kJ/mol -# Enthalpy of formation: -1028.867 kJ/mol - -analytic 11.45053E-1 00.00000E+0 -74.69410E-1 00.00000E+0 00.00000E+0 - -+1.000Ca+2 +1.000Adipate-2 = Ca(Adipate) - log_k +2.19 #04MAR/SMI from 40TOP/DAV - -analytic 21.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ca+2 -3.000H+ +1.000Am+3 +3.000H2O = Ca(Am(OH)3)+2 - log_k -26.30 #07RAB/ALT - -analytic -26.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ca+2 +1.000AsO4-3 = Ca(AsO4)- - log_k +5.77 #10MAR/ACC - -analytic 57.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ca+2 +1.000Cit-3 = Ca(Cit)- - log_k +4.80 #05HUM/AND - delta_h +0.000 #kJ/mol 05HUM/AND -# Enthalpy of formation: -2062.920 kJ/mol - -analytic 48.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ca+2 -3.000H+ +1.000Cm+3 +3.000H2O = Ca(Cm(OH)3)+2 - log_k -26.30 #07RAB/ALT - -analytic -26.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ca+2 +1.000Edta-4 = Ca(Edta)-2 - log_k +12.69 #05HUM/AND - delta_h -22.200 #kJ/mol 05HUM/AND -# Enthalpy of formation: -2270.000 kJ/mol - -analytic 88.00727E-1 00.00000E+0 11.59587E+2 00.00000E+0 00.00000E+0 - -+1.000Ca+2 +1.000Eu+3 -3.000H+ +3.000H2O = Ca(Eu(OH)3)+2 - log_k -26.30 #07RAB/ALT - -analytic -26.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ca+2 +2.000H+ +1.000AsO4-3 = Ca(H2AsO4)+ - log_k +19.87 #10MAR/ACC - -analytic 19.87000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ca+2 +2.000H+ +1.000Cit-3 = Ca(H2Cit)+ - log_k +12.67 #05HUM/AND - -analytic 12.67000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ca+2 +1.000H2(PO4)- = Ca(H2PO4)+ - log_k +1.41 #68CHU/MAR - delta_h +14.226 #kJ/mol 68CHU/MAR -# Enthalpy of formation: -1831.374 kJ/mol - -analytic 39.02288E-1 00.00000E+0 -74.30757E+1 00.00000E+0 00.00000E+0 - -+1.000Ca+2 -1.000H+ +1.000H4(SiO4) = Ca(H3SiO4)+ - log_k -8.83 #97SVE/SHO - delta_h +31.633 #kJ/mol -# Enthalpy of formation: -1972.561 kJ/mol - -analytic -32.88136E-1 00.00000E+0 -16.52307E+2 00.00000E+0 00.00000E+0 - -+1.000Ca+2 +1.000H+ +1.000AsO4-3 = Ca(HAsO4) - log_k +13.90 #10MAR/ACC - -analytic 13.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ca+2 +1.000H+ +1.000Cit-3 = Ca(HCit) - log_k +9.28 #05HUM/AND - -analytic 92.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ca+2 +1.000H+ +1.000CO3-2 = Ca(HCO3)+ - log_k +11.43 #96BOU1 - delta_h -23.595 #kJ/mol -# Enthalpy of formation: -1241.826 kJ/mol - -analytic 72.96333E-1 00.00000E+0 12.32453E+2 00.00000E+0 00.00000E+0 - -+1.000Ca+2 +1.000H+ +1.000Edta-4 = Ca(HEdta)- - log_k +16.23 #05HUM/AND - -analytic 16.23000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ca+2 +1.000HGlu- = Ca(HGlu)+ - log_k +1.73 #52SCH/LIN - -analytic 17.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ca+2 +1.000HIsa- = Ca(HIsa)+ - log_k +1.70 #05HUM/AND - -analytic 17.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ca+2 +1.000H+ +1.000Malonate-2 = Ca(HMalonate)+ - log_k +6.64 #13GRI/CAM - -analytic 66.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ca+2 +1.000H+ +1.000Nta-3 = Ca(HNta) - log_k +13.40 #95AKR/BOU - -analytic 13.40000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ca+2 +2.000H+ +2.000Nta-3 = Ca(HNta)2-2 - log_k +23.63 #95AKR/BOU - -analytic 23.63000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ca+2 -3.000H+ +1.000Ho+3 +3.000H2O = Ca(Ho(OH)3)+2 - log_k -26.30 #07RAB/ALT - -analytic -26.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ca+2 +1.000H+ +1.000Phthalat-2 = Ca(HPhthalat)+ - log_k +6.42 #85DAN/DER - -analytic 64.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ca+2 -1.000H+ +1.000H2(PO4)- = Ca(HPO4) - log_k -4.47 #68CHU/MAR - delta_h +17.407 #kJ/mol 68CHU/MAR -# Enthalpy of formation: -1828.193 kJ/mol - -analytic -14.20425E-1 00.00000E+0 -90.92309E+1 00.00000E+0 00.00000E+0 - -+1.000Ca+2 +1.000H+ +1.000Pyrophos-4 = Ca(HPyrophos)- - log_k +13.80 #88CHA/NEW - -analytic 13.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ca+2 +1.000H+ +1.000Succinat-2 = Ca(HSuccinat)+ - log_k +6.79 #13GRI/CAM - -analytic 67.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ca+2 +1.000IO3- = Ca(IO3)+ - log_k +0.40 #estimation NEA87 08/2/95 - -analytic 40.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ca+2 -1.000H+ +1.000HIsa- = Ca(Isa) - log_k -10.40 #05HUM/AND - -analytic -10.40000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ca+2 +1.000Malonate-2 = Ca(Malonate) - log_k +2.43 #13GRI/CAM - -analytic 24.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ca+2 +1.000NH3 = Ca(NH3)+2 - log_k -0.10 #88CHA/NEW - -analytic -10.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ca+2 +2.000NH3 = Ca(NH3)2+2 - log_k -0.70 #88CHA/NEW - -analytic -70.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ca+2 +3.000NH3 = Ca(NH3)3+2 - log_k -1.50 #88CHA/NEW - -analytic -15.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ca+2 +4.000NH3 = Ca(NH3)4+2 - log_k -2.60 #88CHA/NEW - -analytic -26.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ca+2 +1.000NpO2+ -2.000H+ +2.000H2O = Ca(NpO2(OH)2)+ - log_k -20.60 #20GRE/GAO - -analytic -20.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ca+2 +1.000Nta-3 = Ca(Nta)- - log_k +7.73 #95AKR/BOU - -analytic 77.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ca+2 -1.000H+ +1.000HGlu- +1.000H2O = Ca(OH)(HGlu) - log_k -10.40 #02TIT/WIE - -analytic -10.40000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ca+2 -1.000H+ +1.000H2O = Ca(OH)+ - log_k -12.78 #87GAR/PAR - delta_h +77.207 #kJ/mol -# Enthalpy of formation: -751.623 kJ/mol - -analytic 74.60858E-2 00.00000E+0 -40.32802E+2 00.00000E+0 00.00000E+0 - -+1.000Ca+2 +1.000Ox-2 = Ca(Ox) - log_k +3.19 #05HUM/AND - delta_h +6.811 #kJ/mol -# Enthalpy of formation: -1366.849 kJ/mol - -analytic 43.83236E-1 00.00000E+0 -35.57633E+1 00.00000E+0 00.00000E+0 - -+1.000Ca+2 +2.000Ox-2 = Ca(Ox)2-2 - log_k +4.02 #05HUM/AND - -analytic 40.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ca+2 +1.000Phthalat-2 = Ca(Phthalat) - log_k +2.49 #85DAN/DER - -analytic 24.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ca+2 -2.000H+ +1.000H2(PO4)- = Ca(PO4)- - log_k -13.10 #68CHU/MAR - delta_h +31.170 #kJ/mol 68CHU/MAR -# Enthalpy of formation: -1814.430 kJ/mol - -analytic -76.39250E-1 00.00000E+0 -16.28122E+2 00.00000E+0 00.00000E+0 - -+1.000Ca+2 +1.000Pyrophos-4 = Ca(Pyrophos)-2 - log_k +7.50 #88CHA/NEW - -analytic 75.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ca+2 +1.000S2O3-2 = Ca(S2O3) - log_k +1.35 - delta_h +3.786 #kJ/mol + -analytic 15.73439E-1 00E+0 -34.98609E+1 00E+0 00E+0 + +Ba+2 + UO2+2 + 3 CO3-2 = BaUO2(CO3)3-2 + log_k 25.6 #20GRE/GAO + -analytic 25.6E+0 00E+0 00E+0 00E+0 00E+0 + +- H+ + CO3-2 + H2O + Be+2 = Be(OH)(CO3)- + log_k 1.85 #87BRU/GRE + -analytic 18.5E-1 00E+0 00E+0 00E+0 00E+0 + +- H+ + H2O + Be+2 = Be(OH)+ + log_k -5.49 #17CAM/COL + -analytic -54.9E-1 00E+0 00E+0 00E+0 00E+0 + +- 2 H+ + 2 H2O + Be+2 = Be(OH)2 + log_k -13.7 #20ÇEV/GAO + -analytic -13.7E+0 00E+0 00E+0 00E+0 00E+0 + +- 2 H+ + CO3-2 + 2 H2O + Be+2 = Be(OH)2(CO3)-2 + log_k -6.04 #87BRU/GRE + -analytic -60.4E-1 00E+0 00E+0 00E+0 00E+0 + +- 3 H+ + 3 H2O + Be+2 = Be(OH)3- + log_k -24.3 #20ÇEV/GAO + -analytic -24.3E+0 00E+0 00E+0 00E+0 00E+0 + +- 4 H+ + 4 H2O + Be+2 = Be(OH)4-2 + log_k -37.6 #20ÇEV/GAO + -analytic -37.6E+0 00E+0 00E+0 00E+0 00E+0 + +2 SO4-2 + Be+2 = Be(SO4)2-2 + log_k 3.35 #67SEI/SAK + -analytic 33.5E-1 00E+0 00E+0 00E+0 00E+0 + +3 SO4-2 + Be+2 = Be(SO4)3-4 + log_k 4.58 #67SEI/SAK + -analytic 45.8E-1 00E+0 00E+0 00E+0 00E+0 + +- H+ + H2O + 2 Be+2 = Be2(OH)+3 + log_k -3.47 #87BRU + delta_h 20.42 #kJ/mol 67MES/BAE +# Enthalpy of formation: -1031.010 kJ/mol + -analytic 10.74304E-2 00E+0 -10.66611E+2 00E+0 00E+0 + +- H+ + CO3-2 + H2O + 3 Be+2 = Be3(OH)(CO3)+3 + log_k 9.47 #87BRU/GRE + -analytic 94.7E-1 00E+0 00E+0 00E+0 00E+0 + +- 3 H+ + 3 CO3-2 + 3 H2O + 3 Be+2 = Be3(OH)3(CO3)3-3 + log_k 9.04 #87BRU/GRE + -analytic 90.4E-1 00E+0 00E+0 00E+0 00E+0 + +- 3 H+ + 3 H2O + 3 Be+2 = Be3(OH)3+3 + log_k -8.86 #87BRU + delta_h 66.944 #kJ/mol 67MES/BAE +# Enthalpy of formation: -1938.946 kJ/mol + -analytic 28.68085E-1 00E+0 -34.96729E+2 00E+0 00E+0 + +- 4 H+ + 3 CO3-2 + 4 H2O + 3 Be+2 = Be3(OH)4(CO3)3-4 + log_k 1.06 #87BRU/GRE + -analytic 10.6E-1 00E+0 00E+0 00E+0 00E+0 + +- 4 H+ + CO3-2 + 4 H2O + 5 Be+2 = Be5(OH)4(CO3)+4 + log_k 1.16 #87BRU/GREa + -analytic 11.6E-1 00E+0 00E+0 00E+0 00E+0 + +- 6 H+ + 6 H2O + 5 Be+2 = Be5(OH)6+4 + log_k -19.5 #87BRU + -analytic -19.5E+0 00E+0 00E+0 00E+0 00E+0 + +- 5 H+ + 2 CO3-2 + 5 H2O + 6 Be+2 = Be6(OH)5(CO3)2+3 + log_k 8.91 #87BRU/GREa + -analytic 89.1E-1 00E+0 00E+0 00E+0 00E+0 + +- 8 H+ + 8 H2O + 6 Be+2 = Be6(OH)8+4 + log_k -26.3 #87BRU + -analytic -26.3E+0 00E+0 00E+0 00E+0 00E+0 + +Cl- + Be+2 = BeCl+ + log_k 0.19 #65MOR/JON + -analytic 19E-2 00E+0 00E+0 00E+0 00E+0 + +CO3-2 + Be+2 = BeCO3 + log_k 8.57 #87BRU/GRE + -analytic 85.7E-1 00E+0 00E+0 00E+0 00E+0 + +F- + Be+2 = BeF+ + log_k 5.52 #69MES/BAE + delta_h -1.464 #kJ/mol 69MES/BAE +# Enthalpy of formation: -719.614 kJ/mol + -analytic 52.63518E-1 00E+0 76.47005E+0 00E+0 00E+0 + +2 F- + Be+2 = BeF2 + log_k 9.67 #69MES/BAE + delta_h -6.318 #kJ/mol 69MES/BAE +# Enthalpy of formation: -1059.818 kJ/mol + -analytic 85.63134E-1 00E+0 33.00121E+1 00E+0 00E+0 + +3 F- + Be+2 = BeF3- + log_k 12.44 #69MES/BAE + delta_h -7.531 #kJ/mol 69MES/BAE +# Enthalpy of formation: -1396.381 kJ/mol + -analytic 11.12063E+0 00E+0 39.33715E+1 00E+0 00E+0 + +4 F- + Be+2 = BeF4-2 + log_k 13.44 #69MES/BAE + delta_h -9.456 #kJ/mol 69MES/BAE +# Enthalpy of formation: -1733.656 kJ/mol + -analytic 11.78338E+0 00E+0 49.39213E+1 00E+0 00E+0 + +SO4-2 + Be+2 = BeSO4 + log_k 2.03 #62BEL/KOL + -analytic 20.3E-1 00E+0 00E+0 00E+0 00E+0 + +H+ + F- + B(OH)4- - H2O = BF(OH)3- + log_k 8.94 #77NOR/JEN + delta_h -39.078 #kJ/mol 77NOR/JEN +# Enthalpy of formation: -1433.714 kJ/mol + -analytic 20.93828E-1 00E+0 20.41186E+2 00E+0 00E+0 + +2 H+ + 2 F- + B(OH)4- - 2 H2O = BF2(OH)2- + log_k 16.97 #77NOR/JEN + delta_h -38.702 #kJ/mol 77NOR/JEN +# Enthalpy of formation: -1482.858 kJ/mol + -analytic 10.1897E+0 00E+0 20.21546E+2 00E+0 00E+0 + +3 H+ + 3 F- + B(OH)4- - 3 H2O = BF3(OH)- + log_k 23.01 #77NOR/JEN + delta_h -38.326 #kJ/mol 77NOR/JEN +# Enthalpy of formation: -1532.002 kJ/mol + -analytic 16.29557E+0 00E+0 20.01906E+2 00E+0 00E+0 + +4 H+ + 4 F- + B(OH)4- - 4 H2O = BF4- + log_k 29.62 #77NOR/JEN + delta_h 73.68 #kJ/mol 77NOR/JEN +# Enthalpy of formation: -1469.516 kJ/mol + -analytic 42.52818E+0 00E+0 -38.48574E+2 00E+0 00E+0 + +Ca+2 + Acetate- = Ca(Acetate)+ + log_k 1.12 #95DER/DIG + delta_h 0.143 #kJ/mol +# Enthalpy of formation: -1028.867 kJ/mol + -analytic 11.45053E-1 00E+0 -74.6941E-1 00E+0 00E+0 + +Ca+2 + Adipate-2 = Ca(Adipate) + log_k 2.19 #04MAR/SMI from 40TOP/DAV + -analytic 21.9E-1 00E+0 00E+0 00E+0 00E+0 + +Ca+2 - 3 H+ + Am+3 + 3 H2O = Ca(Am(OH)3)+2 + log_k -26.3 #07RAB/ALT + -analytic -26.3E+0 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + AsO4-3 = Ca(AsO4)- + log_k 5.77 #10MAR/ACC + -analytic 57.7E-1 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + Cit-3 = Ca(Cit)- + log_k 4.8 #05HUM/AND + delta_h 0 #kJ/mol 05HUM/AND +# Enthalpy of formation: -2062.920 kJ/mol + -analytic 48E-1 00E+0 00E+0 00E+0 00E+0 + +Ca+2 - 3 H+ + Cm+3 + 3 H2O = Ca(Cm(OH)3)+2 + log_k -26.3 #07RAB/ALT + -analytic -26.3E+0 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + Edta-4 = Ca(Edta)-2 + log_k 12.69 #05HUM/AND + delta_h -22.2 #kJ/mol 05HUM/AND +# Enthalpy of formation: -2270.000 kJ/mol + -analytic 88.00727E-1 00E+0 11.59587E+2 00E+0 00E+0 + +Ca+2 + Eu+3 - 3 H+ + 3 H2O = Ca(Eu(OH)3)+2 + log_k -26.3 #07RAB/ALT + -analytic -26.3E+0 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + 2 H+ + AsO4-3 = Ca(H2AsO4)+ + log_k 19.87 #10MAR/ACC + -analytic 19.87E+0 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + 2 H+ + Cit-3 = Ca(H2Cit)+ + log_k 12.67 #05HUM/AND + -analytic 12.67E+0 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + H2(PO4)- = Ca(H2PO4)+ + log_k 1.41 #68CHU/MAR + delta_h 14.226 #kJ/mol 68CHU/MAR +# Enthalpy of formation: -1831.374 kJ/mol + -analytic 39.02288E-1 00E+0 -74.30757E+1 00E+0 00E+0 + +Ca+2 - H+ + H4(SiO4) = Ca(H3SiO4)+ + log_k -8.83 #97SVE/SHO + delta_h 31.633 #kJ/mol +# Enthalpy of formation: -1972.561 kJ/mol + -analytic -32.88136E-1 00E+0 -16.52307E+2 00E+0 00E+0 + +Ca+2 + H+ + AsO4-3 = Ca(HAsO4) + log_k 13.9 #10MAR/ACC + -analytic 13.9E+0 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + H+ + Cit-3 = Ca(HCit) + log_k 9.28 #05HUM/AND + -analytic 92.8E-1 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + H+ + CO3-2 = Ca(HCO3)+ + log_k 11.43 #96BOU1 + delta_h -23.595 #kJ/mol +# Enthalpy of formation: -1241.826 kJ/mol + -analytic 72.96333E-1 00E+0 12.32453E+2 00E+0 00E+0 + +Ca+2 + H+ + Edta-4 = Ca(HEdta)- + log_k 16.23 #05HUM/AND + -analytic 16.23E+0 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + HGlu- = Ca(HGlu)+ + log_k 1.73 #52SCH/LIN + -analytic 17.3E-1 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + HIsa- = Ca(HIsa)+ + log_k 1.7 #05HUM/AND + -analytic 17E-1 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + H+ + Malonate-2 = Ca(HMalonate)+ + log_k 6.64 #13GRI/CAM + -analytic 66.4E-1 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + H+ + Nta-3 = Ca(HNta) + log_k 13.4 #95AKR/BOU + -analytic 13.4E+0 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + 2 H+ + 2 Nta-3 = Ca(HNta)2-2 + log_k 23.63 #95AKR/BOU + -analytic 23.63E+0 00E+0 00E+0 00E+0 00E+0 + +Ca+2 - 3 H+ + Ho+3 + 3 H2O = Ca(Ho(OH)3)+2 + log_k -26.3 #07RAB/ALT + -analytic -26.3E+0 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + H+ + Phthalat-2 = Ca(HPhthalat)+ + log_k 6.42 #85DAN/DER + -analytic 64.2E-1 00E+0 00E+0 00E+0 00E+0 + +Ca+2 - H+ + H2(PO4)- = Ca(HPO4) + log_k -4.47 #68CHU/MAR + delta_h 17.407 #kJ/mol 68CHU/MAR +# Enthalpy of formation: -1828.193 kJ/mol + -analytic -14.20425E-1 00E+0 -90.92309E+1 00E+0 00E+0 + +Ca+2 + H+ + Pyrophos-4 = Ca(HPyrophos)- + log_k 13.8 #88CHA/NEW + -analytic 13.8E+0 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + H+ + Succinat-2 = Ca(HSuccinat)+ + log_k 6.79 #13GRI/CAM + -analytic 67.9E-1 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + IO3- = Ca(IO3)+ + log_k 0.4 #estimation NEA87 08/2/95 + -analytic 40E-2 00E+0 00E+0 00E+0 00E+0 + +Ca+2 - H+ + HIsa- = Ca(Isa) + log_k -10.4 #05HUM/AND + -analytic -10.4E+0 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + Malonate-2 = Ca(Malonate) + log_k 2.43 #13GRI/CAM + -analytic 24.3E-1 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + NH3 = Ca(NH3)+2 + log_k -0.1 #88CHA/NEW + -analytic -10E-2 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + 2 NH3 = Ca(NH3)2+2 + log_k -0.7 #88CHA/NEW + -analytic -70E-2 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + 3 NH3 = Ca(NH3)3+2 + log_k -1.5 #88CHA/NEW + -analytic -15E-1 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + 4 NH3 = Ca(NH3)4+2 + log_k -2.6 #88CHA/NEW + -analytic -26E-1 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + NpO2+ - 2 H+ + 2 H2O = Ca(NpO2(OH)2)+ + log_k -20.6 #20GRE/GAO + -analytic -20.6E+0 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + Nta-3 = Ca(Nta)- + log_k 7.73 #95AKR/BOU + -analytic 77.3E-1 00E+0 00E+0 00E+0 00E+0 + +Ca+2 - H+ + HGlu- + H2O = Ca(OH)(HGlu) + log_k -10.4 #02TIT/WIE + -analytic -10.4E+0 00E+0 00E+0 00E+0 00E+0 + +Ca+2 - H+ + H2O = Ca(OH)+ + log_k -12.78 #87GAR/PAR + delta_h 77.207 #kJ/mol +# Enthalpy of formation: -751.623 kJ/mol + -analytic 74.60858E-2 00E+0 -40.32802E+2 00E+0 00E+0 + +Ca+2 + Ox-2 = Ca(Ox) + log_k 3.19 #05HUM/AND + delta_h 6.811 #kJ/mol +# Enthalpy of formation: -1366.849 kJ/mol + -analytic 43.83236E-1 00E+0 -35.57633E+1 00E+0 00E+0 + +Ca+2 + 2 Ox-2 = Ca(Ox)2-2 + log_k 4.02 #05HUM/AND + -analytic 40.2E-1 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + Phthalat-2 = Ca(Phthalat) + log_k 2.49 #85DAN/DER + -analytic 24.9E-1 00E+0 00E+0 00E+0 00E+0 + +Ca+2 - 2 H+ + H2(PO4)- = Ca(PO4)- + log_k -13.1 #68CHU/MAR + delta_h 31.17 #kJ/mol 68CHU/MAR +# Enthalpy of formation: -1814.430 kJ/mol + -analytic -76.3925E-1 00E+0 -16.28122E+2 00E+0 00E+0 + +Ca+2 + Pyrophos-4 = Ca(Pyrophos)-2 + log_k 7.5 #88CHA/NEW + -analytic 75E-1 00E+0 00E+0 00E+0 00E+0 + +Ca+2 + S2O3-2 = Ca(S2O3) + log_k 1.35 + delta_h 3.786 #kJ/mol # Enthalpy of formation: -1191.500 kJ/mol 03-91 MINTEQL-PSI - -analytic 20.13279E-1 00.00000E+0 -19.77566E+1 00.00000E+0 00.00000E+0 + -analytic 20.13279E-1 00E+0 -19.77566E+1 00E+0 00E+0 -+1.000Ca+2 +1.000SeO4-2 = Ca(SeO4) - log_k +2.00 #05OLI/NOL - delta_h +1.475 #kJ/mol -# Enthalpy of formation: -1145.025 kJ/mol - -analytic 22.58409E-1 00.00000E+0 -77.04462E+0 00.00000E+0 00.00000E+0 +Ca+2 + SeO4-2 = Ca(SeO4) + log_k 2 #05OLI/NOL + delta_h 1.475 #kJ/mol +# Enthalpy of formation: -1145.025 kJ/mol + -analytic 22.58409E-1 00E+0 -77.04462E+0 00E+0 00E+0 -+1.000Ca+2 +1.000Sm+3 -3.000H+ +3.000H2O = Ca(Sm(OH)3)+2 - log_k -26.30 #07RAB/ALT - -analytic -26.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ca+2 + Sm+3 - 3 H+ + 3 H2O = Ca(Sm(OH)3)+2 + log_k -26.3 #07RAB/ALT + -analytic -26.3E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Ca+2 +1.000SO4-2 = Ca(SO4) - log_k +2.31 #53BEL/GEO - delta_h +4.292 #kJ/mol -# Enthalpy of formation: -1448.047 kJ/mol - -analytic 30.61926E-1 00.00000E+0 -22.41868E+1 00.00000E+0 00.00000E+0 +Ca+2 + SO4-2 = Ca(SO4) + log_k 2.31 #53BEL/GEO + delta_h 4.292 #kJ/mol +# Enthalpy of formation: -1448.047 kJ/mol + -analytic 30.61926E-1 00E+0 -22.41868E+1 00E+0 00E+0 -+1.000Ca+2 +1.000Succinat-2 = Ca(Succinat) - log_k +2.34 #13GRI/CAM - -analytic 23.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ca+2 + Succinat-2 = Ca(Succinat) + log_k 2.34 #13GRI/CAM + -analytic 23.4E-1 00E+0 00E+0 00E+0 00E+0 -+2.000Ca+2 -4.000H+ +1.000Am+3 +4.000H2O = Ca2(Am(OH)4)+3 - log_k -37.20 #07RAB/ALT - -analytic -37.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 Ca+2 - 4 H+ + Am+3 + 4 H2O = Ca2(Am(OH)4)+3 + log_k -37.2 #07RAB/ALT + -analytic -37.2E+0 00E+0 00E+0 00E+0 00E+0 -+2.000Ca+2 -4.000H+ +1.000Cm+3 +4.000H2O = Ca2(Cm(OH)4)+3 - log_k -37.20 #07RAB/ALT - -analytic -37.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 Ca+2 - 4 H+ + Cm+3 + 4 H2O = Ca2(Cm(OH)4)+3 + log_k -37.2 #07RAB/ALT + -analytic -37.2E+0 00E+0 00E+0 00E+0 00E+0 -+2.000Ca+2 +1.000Eu+3 -4.000H+ +4.000H2O = Ca2(Eu(OH)4)+3 - log_k -37.20 #07RAB/ALT - -analytic -37.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 Ca+2 + Eu+3 - 4 H+ + 4 H2O = Ca2(Eu(OH)4)+3 + log_k -37.2 #07RAB/ALT + -analytic -37.2E+0 00E+0 00E+0 00E+0 00E+0 -+2.000Ca+2 -4.000H+ +1.000Ho+3 +4.000H2O = Ca2(Ho(OH)4)+3 - log_k -37.20 #07RAB/ALT - -analytic -37.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 Ca+2 - 4 H+ + Ho+3 + 4 H2O = Ca2(Ho(OH)4)+3 + log_k -37.2 #07RAB/ALT + -analytic -37.2E+0 00E+0 00E+0 00E+0 00E+0 -+2.000Ca+2 +1.000Sm+3 -4.000H+ +4.000H2O = Ca2(Sm(OH)4)+3 - log_k -37.20 #07RAB/ALT - -analytic -37.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 Ca+2 + Sm+3 - 4 H+ + 4 H2O = Ca2(Sm(OH)4)+3 + log_k -37.2 #07RAB/ALT + -analytic -37.2E+0 00E+0 00E+0 00E+0 00E+0 -+2.000Ca+2 +1.000UO2+2 +3.000CO3-2 = Ca2UO2(CO3)3 - log_k +30.80 #20GRE/GAO - delta_h -47.000 #kJ/mol 20GRE/GAO -# Enthalpy of formation: -4177.690 kJ/mol - -analytic 22.56595E+0 00.00000E+0 24.54981E+2 00.00000E+0 00.00000E+0 +2 Ca+2 + UO2+2 + 3 CO3-2 = Ca2UO2(CO3)3 + log_k 30.8 #20GRE/GAO + delta_h -47 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -4177.690 kJ/mol + -analytic 22.56595E+0 00E+0 24.54981E+2 00E+0 00E+0 -+3.000Ca+2 -6.000H+ +1.000Am+3 +6.000H2O = Ca3(Am(OH)6)+3 - log_k -60.70 #07RAB/ALT - -analytic -60.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +3 Ca+2 - 6 H+ + Am+3 + 6 H2O = Ca3(Am(OH)6)+3 + log_k -60.7 #07RAB/ALT + -analytic -60.7E+0 00E+0 00E+0 00E+0 00E+0 -+3.000Ca+2 -6.000H+ +1.000Cm+3 +6.000H2O = Ca3(Cm(OH)6)+3 - log_k -60.70 #07RAB/ALT - -analytic -60.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +3 Ca+2 - 6 H+ + Cm+3 + 6 H2O = Ca3(Cm(OH)6)+3 + log_k -60.7 #07RAB/ALT + -analytic -60.7E+0 00E+0 00E+0 00E+0 00E+0 -+3.000Ca+2 +1.000Eu+3 -6.000H+ +6.000H2O = Ca3(Eu(OH)6)+3 - log_k -60.70 #07RAB/ALT - -analytic -60.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +3 Ca+2 + Eu+3 - 6 H+ + 6 H2O = Ca3(Eu(OH)6)+3 + log_k -60.7 #07RAB/ALT + -analytic -60.7E+0 00E+0 00E+0 00E+0 00E+0 -+3.000Ca+2 -6.000H+ +1.000Ho+3 +6.000H2O = Ca3(Ho(OH)6)+3 - log_k -60.70 #07RAB/ALT - -analytic -60.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +3 Ca+2 - 6 H+ + Ho+3 + 6 H2O = Ca3(Ho(OH)6)+3 + log_k -60.7 #07RAB/ALT + -analytic -60.7E+0 00E+0 00E+0 00E+0 00E+0 -+3.000Ca+2 +1.000NpO2+ -5.000H+ +5.000H2O = Ca3(NpO2(OH)5)+2 - log_k -54.80 #20GRE/GAO - -analytic -54.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +3 Ca+2 + NpO2+ - 5 H+ + 5 H2O = Ca3(NpO2(OH)5)+2 + log_k -54.8 #20GRE/GAO + -analytic -54.8E+0 00E+0 00E+0 00E+0 00E+0 -+3.000Ca+2 +1.000Sm+3 -6.000H+ +6.000H2O = Ca3(Sm(OH)6)+3 - log_k -60.70 #07RAB/ALT - -analytic -60.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +3 Ca+2 + Sm+3 - 6 H+ + 6 H2O = Ca3(Sm(OH)6)+3 + log_k -60.7 #07RAB/ALT + -analytic -60.7E+0 00E+0 00E+0 00E+0 00E+0 -+4.000Ca+2 +1.000Pu+4 -8.000H+ +8.000H2O = Ca4Pu(OH)8+4 - log_k -56.97 #20GRE/GAO - -analytic -56.97000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +4 Ca+2 + Pu+4 - 8 H+ + 8 H2O = Ca4Pu(OH)8+4 + log_k -56.97 #20GRE/GAO + -analytic -56.97E+0 00E+0 00E+0 00E+0 00E+0 -+4.000Ca+2 +1.000Th+4 -8.000H+ +8.000H2O = Ca4Th(OH)8+4 - log_k -63.10 #08ALT/NEC - -analytic -63.10000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +4 Ca+2 + Th+4 - 8 H+ + 8 H2O = Ca4Th(OH)8+4 + log_k -63.1 #08ALT/NEC + -analytic -63.1E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Ca+2 +1.000B(OH)4- = CaB(OH)4+ - log_k +1.80 #97CRO - -analytic 18.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ca+2 + B(OH)4- = CaB(OH)4+ + log_k 1.8 #97CRO + -analytic 18E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Ca+2 +1.000CO3-2 = CaCO3 - log_k +3.22 #96BOU1 - delta_h +14.830 #kJ/mol +Ca+2 + CO3-2 = CaCO3 + log_k 3.22 #96BOU1 + delta_h 14.83 #kJ/mol # Enthalpy of formation: -1203.400 kJ/mol 96BOU1 - -analytic 58.18104E-1 00.00000E+0 -77.46248E+1 00.00000E+0 00.00000E+0 + -analytic 58.18104E-1 00E+0 -77.46248E+1 00E+0 00E+0 -+1.000Ca+2 +1.000CrO4-2 = CaCrO4 - log_k +2.77 #00PER/PAL - -analytic 27.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ca+2 + CrO4-2 = CaCrO4 + log_k 2.77 #00PER/PAL + -analytic 27.7E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Ca+2 +1.000F- = CaF+ - log_k +0.94 #96BOU - delta_h +17.238 #kJ/mol 96BOU -# Enthalpy of formation: -861.112 kJ/mol - -analytic 39.59968E-1 00.00000E+0 -90.04034E+1 00.00000E+0 00.00000E+0 +Ca+2 + F- = CaF+ + log_k 0.94 #96BOU + delta_h 17.238 #kJ/mol 96BOU +# Enthalpy of formation: -861.112 kJ/mol + -analytic 39.59968E-1 00E+0 -90.04034E+1 00E+0 00E+0 -+1.000Ca+2 +1.000I- = CaI+ - log_k +0.14 #92JOH/OEL - -analytic 14.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ca+2 + I- = CaI+ + log_k 0.14 #92JOH/OEL + -analytic 14E-2 00E+0 00E+0 00E+0 00E+0 -+1.000Ca+2 +2.000I- = CaI2 - log_k -0.02 #92JOH/OEL - -analytic -20.00000E-3 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ca+2 + 2 I- = CaI2 + log_k -0.02 #92JOH/OEL + -analytic -20E-3 00E+0 00E+0 00E+0 00E+0 -+1.000Ca+2 +1.000Pu+4 -4.000H+ +1.000HIsa- +4.000H2O = CaPu(OH)4(HIsa)+ - log_k -1.66 #18TAS/GAO1 - -analytic -16.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ca+2 + Pu+4 - 4 H+ + HIsa- + 4 H2O = CaPu(OH)4(HIsa)+ + log_k -1.66 #18TAS/GAO1 + -analytic -16.6E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Ca+2 +1.000Pu+4 -5.000H+ +1.000HIsa- +5.000H2O = CaPu(OH)5(HIsa) - log_k -12.70 #18TAS/GAO1 - -analytic -12.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ca+2 + Pu+4 - 5 H+ + HIsa- + 5 H2O = CaPu(OH)5(HIsa) + log_k -12.7 #18TAS/GAO1 + -analytic -12.7E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Ca+2 +1.000UO2+2 +3.000CO3-2 = CaUO2(CO3)3-2 - log_k +27.00 #20GRE/GAO - delta_h -47.000 #kJ/mol 20GRE/GAO -# Enthalpy of formation: -3634.690 kJ/mol - -analytic 18.76595E+0 00.00000E+0 24.54981E+2 00.00000E+0 00.00000E+0 +Ca+2 + UO2+2 + 3 CO3-2 = CaUO2(CO3)3-2 + log_k 27 #20GRE/GAO + delta_h -47 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -3634.690 kJ/mol + -analytic 18.76595E+0 00E+0 24.54981E+2 00E+0 00E+0 -+1.000Cd+2 +1.000CO3-2 = Cd(CO3) - log_k +4.70 #91RAI/FEL1 - delta_h +4.299 #kJ/mol -# Enthalpy of formation: -746.851 kJ/mol - -analytic 54.53152E-1 00.00000E+0 -22.45524E+1 00.00000E+0 00.00000E+0 +Cd+2 + CO3-2 = Cd(CO3) + log_k 4.7 #91RAI/FEL1 + delta_h 4.299 #kJ/mol +# Enthalpy of formation: -746.851 kJ/mol + -analytic 54.53152E-1 00E+0 -22.45524E+1 00E+0 00E+0 -+1.000Cd+2 +2.000CO3-2 = Cd(CO3)2-2 - log_k +6.50 #91RAI/FEL1 - -analytic 65.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Cd+2 + 2 CO3-2 = Cd(CO3)2-2 + log_k 6.5 #91RAI/FEL1 + -analytic 65E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Cd+2 +1.000H2(PO4)- = Cd(H2PO4)+ - log_k +1.80 #01AYA/MAD - -analytic 18.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Cd+2 + H2(PO4)- = Cd(H2PO4)+ + log_k 1.8 #01AYA/MAD + -analytic 18E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Cd+2 +1.000H+ +1.000CO3-2 = Cd(HCO3)+ - log_k +11.83 #93STI/PAR - -analytic 11.83000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Cd+2 + H+ + CO3-2 = Cd(HCO3)+ + log_k 11.83 #93STI/PAR + -analytic 11.83E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Cd+2 +2.000HS- = Cd(HS)2 - log_k +14.43 #99WAN/TES - -analytic 14.43000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Cd+2 + 2 HS- = Cd(HS)2 + log_k 14.43 #99WAN/TES + -analytic 14.43E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Cd+2 +1.000NH3 = Cd(NH3)+2 - log_k +2.52 - -analytic 25.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Cd+2 + NH3 = Cd(NH3)+2 + log_k 2.52 + -analytic 25.2E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Cd+2 +2.000NH3 = Cd(NH3)2+2 - log_k +4.87 - delta_h -27.965 #kJ/mol -# Enthalpy of formation: -266.225 kJ/mol - -analytic -29.25770E-3 00.00000E+0 14.60714E+2 00.00000E+0 00.00000E+0 +Cd+2 + 2 NH3 = Cd(NH3)2+2 + log_k 4.87 + delta_h -27.965 #kJ/mol +# Enthalpy of formation: -266.225 kJ/mol + -analytic -29.2577E-3 00E+0 14.60714E+2 00E+0 00E+0 -+1.000Cd+2 +3.000NH3 = Cd(NH3)3+2 - log_k +5.93 #ANDRA report (C RP 0ENQ 02-001, Interpolated - -analytic 59.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Cd+2 + 3 NH3 = Cd(NH3)3+2 + log_k 5.93 #ANDRA report (C RP 0ENQ 02-001, Interpolated + -analytic 59.3E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Cd+2 +4.000NH3 = Cd(NH3)4+2 - log_k +7.30 - delta_h -49.714 #kJ/mol -# Enthalpy of formation: -450.314 kJ/mol - -analytic -14.09519E-1 00.00000E+0 25.96743E+2 00.00000E+0 00.00000E+0 +Cd+2 + 4 NH3 = Cd(NH3)4+2 + log_k 7.3 + delta_h -49.714 #kJ/mol +# Enthalpy of formation: -450.314 kJ/mol + -analytic -14.09519E-1 00E+0 25.96743E+2 00E+0 00E+0 -+1.000Cd+2 +1.000NO3- = Cd(NO3)+ - log_k +0.46 #74FED/ROB in 82HÖG - delta_h -21.757 #kJ/mol 74NAU/RYZ in 91BAL/NOR -# Enthalpy of formation: -304.527 kJ/mol - -analytic -33.51663E-1 00.00000E+0 11.36447E+2 00.00000E+0 00.00000E+0 +Cd+2 + NO3- = Cd(NO3)+ + log_k 0.46 #74FED/ROB in 82HÖG + delta_h -21.757 #kJ/mol 74NAU/RYZ in 91BAL/NOR +# Enthalpy of formation: -304.527 kJ/mol + -analytic -33.51663E-1 00E+0 11.36447E+2 00E+0 00E+0 -+1.000Cd+2 +2.000NO3- = Cd(NO3)2 - log_k +0.17 #97CRO - -analytic 17.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Cd+2 + 2 NO3- = Cd(NO3)2 + log_k 0.17 #97CRO + -analytic 17E-2 00E+0 00E+0 00E+0 00E+0 -+1.000Cd+2 -1.000H+ +1.000H2O = Cd(OH)+ - log_k -10.08 #81BAE/MES - delta_h +54.810 #kJ/mol 81BAE/MES -# Enthalpy of formation: -306.940 kJ/mol - -analytic -47.77002E-2 00.00000E+0 -28.62926E+2 00.00000E+0 00.00000E+0 +Cd+2 - H+ + H2O = Cd(OH)+ + log_k -10.08 #81BAE/MES + delta_h 54.81 #kJ/mol 81BAE/MES +# Enthalpy of formation: -306.940 kJ/mol + -analytic -47.77002E-2 00E+0 -28.62926E+2 00E+0 00E+0 -+1.000Cd+2 -2.000H+ +2.000H2O = Cd(OH)2 - log_k -20.90 #91RAI/FEL1 - delta_h +114.900 #kJ/mol -# Enthalpy of formation: -532.680 kJ/mol - -analytic -77.03841E-2 00.00000E+0 -60.01645E+2 00.00000E+0 00.00000E+0 +Cd+2 - 2 H+ + 2 H2O = Cd(OH)2 + log_k -20.9 #91RAI/FEL1 + delta_h 114.9 #kJ/mol +# Enthalpy of formation: -532.680 kJ/mol + -analytic -77.03841E-2 00E+0 -60.01645E+2 00E+0 00E+0 -+1.000Cd+2 -3.000H+ +3.000H2O = Cd(OH)3- - log_k -33.30 #81BAE/MES - delta_h +156.416 #kJ/mol -# Enthalpy of formation: -776.994 kJ/mol - -analytic -58.97093E-1 00.00000E+0 -81.70177E+2 00.00000E+0 00.00000E+0 +Cd+2 - 3 H+ + 3 H2O = Cd(OH)3- + log_k -33.3 #81BAE/MES + delta_h 156.416 #kJ/mol +# Enthalpy of formation: -776.994 kJ/mol + -analytic -58.97093E-1 00E+0 -81.70177E+2 00E+0 00E+0 -+1.000Cd+2 -4.000H+ +4.000H2O = Cd(OH)4-2 - log_k -47.48 #91RAI/FEL1 - delta_h +229.570 #kJ/mol -# Enthalpy of formation: -989.669 kJ/mol - -analytic -72.61062E-1 00.00000E+0 -11.99128E+3 00.00000E+0 00.00000E+0 +Cd+2 - 4 H+ + 4 H2O = Cd(OH)4-2 + log_k -47.48 #91RAI/FEL1 + delta_h 229.57 #kJ/mol +# Enthalpy of formation: -989.669 kJ/mol + -analytic -72.61062E-1 00E+0 -11.99128E+3 00E+0 00E+0 -+1.000Cd+2 +1.000Pyrophos-4 = Cd(Pyrophos)-2 - log_k +8.70 #92CLE/DER - -analytic 87.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Cd+2 + Pyrophos-4 = Cd(Pyrophos)-2 + log_k 8.7 #92CLE/DER + -analytic 87E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Cd+2 +1.000S2O3-2 = Cd(S2O3) - log_k +2.46 - delta_h +5.405 #kJ/mol +Cd+2 + S2O3-2 = Cd(S2O3) + log_k 2.46 + delta_h 5.405 #kJ/mol # Enthalpy of formation: -722.801 kJ/mol 74NAU/RYZ - -analytic 34.06915E-1 00.00000E+0 -28.23228E+1 00.00000E+0 00.00000E+0 + -analytic 34.06915E-1 00E+0 -28.23228E+1 00E+0 00E+0 -+1.000Cd+2 +1.000SeO4-2 = Cd(SeO4) - log_k +2.27 #05OLI/NOL - delta_h +8.300 #kJ/mol 05OLI/NOL -# Enthalpy of formation: -671.120 kJ/mol - -analytic 37.24098E-1 00.00000E+0 -43.35392E+1 00.00000E+0 00.00000E+0 +Cd+2 + SeO4-2 = Cd(SeO4) + log_k 2.27 #05OLI/NOL + delta_h 8.3 #kJ/mol 05OLI/NOL +# Enthalpy of formation: -671.120 kJ/mol + -analytic 37.24098E-1 00E+0 -43.35392E+1 00E+0 00E+0 -+1.000Cd+2 +1.000SO4-2 = Cd(SO4) - log_k +2.37 #97MAR/SMI - delta_h +8.700 #kJ/mol 97MAR/SMI -# Enthalpy of formation: -976.560 kJ/mol - -analytic 38.94175E-1 00.00000E+0 -45.44326E+1 00.00000E+0 00.00000E+0 +Cd+2 + SO4-2 = Cd(SO4) + log_k 2.37 #97MAR/SMI + delta_h 8.7 #kJ/mol 97MAR/SMI +# Enthalpy of formation: -976.560 kJ/mol + -analytic 38.94175E-1 00E+0 -45.44326E+1 00E+0 00E+0 -+1.000Cd+2 +2.000SO4-2 = Cd(SO4)2-2 - log_k +3.44 #76SMI/MAR - -analytic 34.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Cd+2 + 2 SO4-2 = Cd(SO4)2-2 + log_k 3.44 #76SMI/MAR + -analytic 34.4E-1 00E+0 00E+0 00E+0 00E+0 -+4.000Cd+2 -4.000H+ +4.000H2O = Cd4(OH)4+4 - log_k -32.07 - delta_h +172.135 #kJ/mol +4 Cd+2 - 4 H+ + 4 H2O = Cd4(OH)4+4 + log_k -32.07 + delta_h 172.135 #kJ/mol # Enthalpy of formation: -1274.865 kJ/mol 99YUN/GLU - -analytic -19.13243E-1 00.00000E+0 -89.91237E+2 00.00000E+0 00.00000E+0 + -analytic -19.13243E-1 00E+0 -89.91237E+2 00E+0 00E+0 -+1.000Cd+2 +1.000Br- = CdBr+ - log_k +2.16 - delta_h -7.959 #kJ/mol -# Enthalpy of formation: -205.289 kJ/mol - -analytic 76.56431E-2 00.00000E+0 41.57275E+1 00.00000E+0 00.00000E+0 +Cd+2 + Br- = CdBr+ + log_k 2.16 + delta_h -7.959 #kJ/mol +# Enthalpy of formation: -205.289 kJ/mol + -analytic 76.56431E-2 00E+0 41.57275E+1 00E+0 00E+0 -+1.000Cd+2 +2.000Br- = CdBr2 - log_k +2.92 - delta_h -15.743 #kJ/mol -# Enthalpy of formation: -334.482 kJ/mol - -analytic 16.19448E-2 00.00000E+0 82.23142E+1 00.00000E+0 00.00000E+0 +Cd+2 + 2 Br- = CdBr2 + log_k 2.92 + delta_h -15.743 #kJ/mol +# Enthalpy of formation: -334.482 kJ/mol + -analytic 16.19448E-2 00E+0 82.23142E+1 00E+0 00E+0 -+1.000Cd+2 +3.000Br- = CdBr3- - log_k +3.19 - delta_h -28.846 #kJ/mol -# Enthalpy of formation: -468.995 kJ/mol - -analytic -18.63602E-1 00.00000E+0 15.06732E+2 00.00000E+0 00.00000E+0 +Cd+2 + 3 Br- = CdBr3- + log_k 3.19 + delta_h -28.846 #kJ/mol +# Enthalpy of formation: -468.995 kJ/mol + -analytic -18.63602E-1 00E+0 15.06732E+2 00E+0 00E+0 -+1.000Cd+2 +1.000Cl- = CdCl+ - log_k +1.97 #76BAE/MES - delta_h -5.520 #kJ/mol -# Enthalpy of formation: -248.520 kJ/mol - -analytic 10.02938E-1 00.00000E+0 28.83297E+1 00.00000E+0 00.00000E+0 +Cd+2 + Cl- = CdCl+ + log_k 1.97 #76BAE/MES + delta_h -5.52 #kJ/mol +# Enthalpy of formation: -248.520 kJ/mol + -analytic 10.02938E-1 00E+0 28.83297E+1 00E+0 00E+0 -+1.000Cd+2 +2.000Cl- = CdCl2 - log_k +2.59 #76BAE/MES - delta_h -14.068 #kJ/mol -# Enthalpy of formation: -424.148 kJ/mol - -analytic 12.53922E-2 00.00000E+0 73.48228E+1 00.00000E+0 00.00000E+0 +Cd+2 + 2 Cl- = CdCl2 + log_k 2.59 #76BAE/MES + delta_h -14.068 #kJ/mol +# Enthalpy of formation: -424.148 kJ/mol + -analytic 12.53922E-2 00E+0 73.48228E+1 00E+0 00E+0 -+1.000Cd+2 +3.000Cl- = CdCl3- - log_k +2.40 #76BAE/MES - delta_h -25.804 #kJ/mol -# Enthalpy of formation: -602.963 kJ/mol - -analytic -21.20667E-1 00.00000E+0 13.47837E+2 00.00000E+0 00.00000E+0 +Cd+2 + 3 Cl- = CdCl3- + log_k 2.4 #76BAE/MES + delta_h -25.804 #kJ/mol +# Enthalpy of formation: -602.963 kJ/mol + -analytic -21.20667E-1 00E+0 13.47837E+2 00E+0 00E+0 -+1.000Cd+2 +4.000Cl- = CdCl4-2 - log_k +1.47 #76BAE/MES - delta_h -44.765 #kJ/mol -# Enthalpy of formation: -789.004 kJ/mol - -analytic -63.72491E-1 00.00000E+0 23.38239E+2 00.00000E+0 00.00000E+0 +Cd+2 + 4 Cl- = CdCl4-2 + log_k 1.47 #76BAE/MES + delta_h -44.765 #kJ/mol +# Enthalpy of formation: -789.004 kJ/mol + -analytic -63.72491E-1 00E+0 23.38239E+2 00E+0 00E+0 -+1.000Cd+2 -1.000H+ +1.000H2(PO4)- = CdHPO4 - log_k -2.38 #01AYA/MAD - -analytic -23.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Cd+2 - H+ + H2(PO4)- = CdHPO4 + log_k -2.38 #01AYA/MAD + -analytic -23.8E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Cd+2 +1.000HS- = CdHS+ - log_k +7.38 #99WAN/TES - -analytic 73.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Cd+2 + HS- = CdHS+ + log_k 7.38 #99WAN/TES + -analytic 73.8E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Cd+2 +1.000I- = CdI+ - log_k +2.09 - delta_h -8.739 #kJ/mol -# Enthalpy of formation: -141.439 kJ/mol - -analytic 55.89929E-2 00.00000E+0 45.64698E+1 00.00000E+0 00.00000E+0 +Cd+2 + I- = CdI+ + log_k 2.09 + delta_h -8.739 #kJ/mol +# Enthalpy of formation: -141.439 kJ/mol + -analytic 55.89929E-2 00E+0 45.64698E+1 00E+0 00E+0 -+1.000Cd+2 +2.000I- = CdI2 - log_k +3.53 - delta_h -18.988 #kJ/mol -# Enthalpy of formation: -208.468 kJ/mol - -analytic 20.34452E-2 00.00000E+0 99.18123E+1 00.00000E+0 00.00000E+0 +Cd+2 + 2 I- = CdI2 + log_k 3.53 + delta_h -18.988 #kJ/mol +# Enthalpy of formation: -208.468 kJ/mol + -analytic 20.34452E-2 00E+0 99.18123E+1 00E+0 00E+0 -+1.000Cd+2 +3.000I- = CdI3- - log_k +4.64 - delta_h -38.648 #kJ/mol -# Enthalpy of formation: -284.907 kJ/mol - -analytic -21.30839E-1 00.00000E+0 20.18726E+2 00.00000E+0 00.00000E+0 +Cd+2 + 3 I- = CdI3- + log_k 4.64 + delta_h -38.648 #kJ/mol +# Enthalpy of formation: -284.907 kJ/mol + -analytic -21.30839E-1 00E+0 20.18726E+2 00E+0 00E+0 -+1.000Cd+2 +4.000I- = CdI4-2 - log_k +5.48 - delta_h -75.610 #kJ/mol -# Enthalpy of formation: -378.649 kJ/mol - -analytic -77.66303E-1 00.00000E+0 39.49385E+2 00.00000E+0 00.00000E+0 +Cd+2 + 4 I- = CdI4-2 + log_k 5.48 + delta_h -75.61 #kJ/mol +# Enthalpy of formation: -378.649 kJ/mol + -analytic -77.66303E-1 00E+0 39.49385E+2 00E+0 00E+0 --1.000H+ +1.000CH4 = CH3- - log_k -46.00 #18BLA/BUR - -analytic -46.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- H+ + CH4 = CH3- + log_k -46 #18BLA/BUR + -analytic -46E+0 00E+0 00E+0 00E+0 00E+0 --1.000H+ +1.000CH4 +1.000Hg+2 = CH3Hg+ - log_k +3.00 #18BLA/BUR - -analytic 30.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- H+ + CH4 + Hg+2 = CH3Hg+ + log_k 3 #18BLA/BUR + -analytic 30E-1 00E+0 00E+0 00E+0 00E+0 --1.000H+ +1.000Cl- +1.000CH4 +1.000Hg+2 = CH3HgCl - log_k +8.45 #18BLA/BUR - -analytic 84.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- H+ + Cl- + CH4 + Hg+2 = CH3HgCl + log_k 8.45 #18BLA/BUR + -analytic 84.5E-1 00E+0 00E+0 00E+0 00E+0 --1.000H+ +1.000CO3-2 +1.000CH4 +1.000Hg+2 = CH3HgCO3- - log_k +9.10 #18BLA/BUR - -analytic 91.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- H+ + CO3-2 + CH4 + Hg+2 = CH3HgCO3- + log_k 9.1 #18BLA/BUR + -analytic 91E-1 00E+0 00E+0 00E+0 00E+0 -+1.000CO3-2 +1.000CH4 +1.000Hg+2 = CH3HgHCO3 - log_k +15.93 #18BLA/BUR - -analytic 15.93000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +CO3-2 + CH4 + Hg+2 = CH3HgHCO3 + log_k 15.93 #18BLA/BUR + -analytic 15.93E+0 00E+0 00E+0 00E+0 00E+0 --2.000H+ +1.000CH4 +1.000H2O +1.000Hg+2 = CH3HgOH - log_k -1.53 #18BLA/BUR - -analytic -15.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 2 H+ + CH4 + H2O + Hg+2 = CH3HgOH + log_k -1.53 #18BLA/BUR + -analytic -15.3E-1 00E+0 00E+0 00E+0 00E+0 --2.000H+ +1.000HS- +1.000CH4 +1.000Hg+2 = CH3HgS- - log_k +7.00 #18BLA/BUR - -analytic 70.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 2 H+ + HS- + CH4 + Hg+2 = CH3HgS- + log_k 7 #18BLA/BUR + -analytic 70E-1 00E+0 00E+0 00E+0 00E+0 --1.000H+ +1.000HS- +1.000CH4 +1.000Hg+2 = CH3HgSH - log_k +17.50 #18BLA/BUR - -analytic 17.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- H+ + HS- + CH4 + Hg+2 = CH3HgSH + log_k 17.5 #18BLA/BUR + -analytic 17.5E+0 00E+0 00E+0 00E+0 00E+0 --1.000H+ +1.000SO4-2 +1.000CH4 +1.000Hg+2 = CH3HgSO4- - log_k +5.64 #18BLA/BUR - -analytic 56.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- H+ + SO4-2 + CH4 + Hg+2 = CH3HgSO4- + log_k 5.64 #18BLA/BUR + -analytic 56.4E-1 00E+0 00E+0 00E+0 00E+0 --2.000e- +2.000Cl- = Cl2 - log_k -47.21 - delta_h +310.760 #kJ/mol +- 2 e- + 2 Cl- = Cl2 + log_k -47.21 + delta_h 310.76 #kJ/mol # Enthalpy of formation: -23.400 kJ/mol 82WAG/EVA - -analytic 72.32815E-1 00.00000E+0 -16.23213E+3 00.00000E+0 00.00000E+0 + -analytic 72.32815E-1 00E+0 -16.23213E+3 00E+0 00E+0 --8.000H+ -8.000e- +1.000Cl- +4.000H2O = ClO4- - log_k -187.79 - delta_h +1182.300 #kJ/mol +- 8 H+ - 8 e- + Cl- + 4 H2O = ClO4- + log_k -187.79 + delta_h 1182.3 #kJ/mol # Enthalpy of formation: -128.100 kJ/mol 89COX/WAG - -analytic 19.34007E+0 00.00000E+0 -61.75583E+3 00.00000E+0 00.00000E+0 + -analytic 19.34007E+0 00E+0 -61.75583E+3 00E+0 00E+0 -+1.000Cm+3 +1.000Acetate- = Cm(Acetate)+2 - log_k +3.01 #11RIC/GRI - -analytic 30.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Cm+3 + Acetate- = Cm(Acetate)+2 + log_k 3.01 #11RIC/GRI + -analytic 30.1E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Cm+3 +2.000Acetate- = Cm(Acetate)2+ - log_k +4.96 #12GRI/GAR2 - -analytic 49.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Cm+3 + 2 Acetate- = Cm(Acetate)2+ + log_k 4.96 #12GRI/GAR2 + -analytic 49.6E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Cm+3 +3.000Acetate- = Cm(Acetate)3 - log_k +6.30 #69MOS - -analytic 63.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Cm+3 + 3 Acetate- = Cm(Acetate)3 + log_k 6.3 #69MOS + -analytic 63E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Cit-3 +1.000Cm+3 = Cm(Cit) - log_k +8.55 #Analogy with Am - -analytic 85.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Cit-3 + Cm+3 = Cm(Cit) + log_k 8.55 #Analogy with Am + -analytic 85.5E-1 00E+0 00E+0 00E+0 00E+0 -+2.000Cit-3 +1.000Cm+3 = Cm(Cit)2-3 - log_k +13.90 #Analogy with Am - -analytic 13.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 Cit-3 + Cm+3 = Cm(Cit)2-3 + log_k 13.9 #Analogy with Am + -analytic 13.9E+0 00E+0 00E+0 00E+0 00E+0 -+1.000CO3-2 +1.000Cm+3 = Cm(CO3)+ - log_k +7.90 #06DUR/CER - delta_h +16.981 #kJ/mol -# Enthalpy of formation: -1273.250 kJ/mol - -analytic 10.87494E+0 00.00000E+0 -88.69794E+1 00.00000E+0 00.00000E+0 +CO3-2 + Cm+3 = Cm(CO3)+ + log_k 7.9 #06DUR/CER + delta_h 16.981 #kJ/mol +# Enthalpy of formation: -1273.250 kJ/mol + -analytic 10.87494E+0 00E+0 -88.69794E+1 00E+0 00E+0 -+2.000CO3-2 +1.000Cm+3 = Cm(CO3)2- - log_k +12.60 #06DUR/CER - -analytic 12.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 CO3-2 + Cm+3 = Cm(CO3)2- + log_k 12.6 #06DUR/CER + -analytic 12.6E+0 00E+0 00E+0 00E+0 00E+0 -+3.000CO3-2 +1.000Cm+3 = Cm(CO3)3-3 - log_k +14.60 #06DUR/CER - -analytic 14.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +3 CO3-2 + Cm+3 = Cm(CO3)3-3 + log_k 14.6 #06DUR/CER + -analytic 14.6E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Edta-4 +1.000Cm+3 = Cm(Edta)- - log_k +19.67 #Analogy with Am(Edta)- - -analytic 19.67000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Edta-4 + Cm+3 = Cm(Edta)- + log_k 19.67 #Analogy with Am(Edta)- + -analytic 19.67E+0 00E+0 00E+0 00E+0 00E+0 -+1.000H2(PO4)- +1.000Cm+3 = Cm(H2PO4)+2 - log_k +2.46 #20GRE/GAO - -analytic 24.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +H2(PO4)- + Cm+3 = Cm(H2PO4)+2 + log_k 2.46 #20GRE/GAO + -analytic 24.6E-1 00E+0 00E+0 00E+0 00E+0 -+1.000H+ +1.000Cit-3 +1.000Cm+3 = Cm(HCit)+ - log_k +12.86 #Analogy with Am - -analytic 12.86000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +H+ + Cit-3 + Cm+3 = Cm(HCit)+ + log_k 12.86 #Analogy with Am + -analytic 12.86E+0 00E+0 00E+0 00E+0 00E+0 -+2.000H+ +2.000Cit-3 +1.000Cm+3 = Cm(HCit)2- - log_k +23.52 #Analogy with Am - -analytic 23.52000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 H+ + 2 Cit-3 + Cm+3 = Cm(HCit)2- + log_k 23.52 #Analogy with Am + -analytic 23.52E+0 00E+0 00E+0 00E+0 00E+0 -+1.000H+ +1.000Edta-4 +1.000Cm+3 = Cm(HEdta) - log_k +21.84 #Analogy with Am(HEdta) - -analytic 21.84000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +H+ + Edta-4 + Cm+3 = Cm(HEdta) + log_k 21.84 #Analogy with Am(HEdta) + -analytic 21.84E+0 00E+0 00E+0 00E+0 00E+0 --1.000H+ +1.000H2(PO4)- +1.000Cm+3 = Cm(HPO4)+ - log_k -1.69 #Estimated by correlation with An(III) in function of ionic radii - -analytic -16.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- H+ + H2(PO4)- + Cm+3 = Cm(HPO4)+ + log_k -1.69 #Estimated by correlation with An(III) in function of ionic radii + -analytic -16.9E-1 00E+0 00E+0 00E+0 00E+0 --2.000H+ +2.000H2(PO4)- +1.000Cm+3 = Cm(HPO4)2- - log_k -5.19 #Estimated by correlation with An(III) in function of ionic radii - -analytic -51.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 2 H+ + 2 H2(PO4)- + Cm+3 = Cm(HPO4)2- + log_k -5.19 #Estimated by correlation with An(III) in function of ionic radii + -analytic -51.9E-1 00E+0 00E+0 00E+0 00E+0 -+1.000NO3- +1.000Cm+3 = Cm(NO3)+2 - log_k +1.28 #20GRE/GAO - delta_h +1.800 #kJ/mol 20GRE/GAO -# Enthalpy of formation: -820.050 kJ/mol - -analytic 15.95346E-1 00.00000E+0 -94.02055E+0 00.00000E+0 00.00000E+0 +NO3- + Cm+3 = Cm(NO3)+2 + log_k 1.28 #20GRE/GAO + delta_h 1.8 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -820.050 kJ/mol + -analytic 15.95346E-1 00E+0 -94.02055E+0 00E+0 00E+0 -+2.000NO3- +1.000Cm+3 = Cm(NO3)2+ - log_k +0.88 #20GRE/GAO - delta_h +10.800 #kJ/mol 20GRE/GAO -# Enthalpy of formation: -1017.900 kJ/mol - -analytic 27.72079E-1 00.00000E+0 -56.41233E+1 00.00000E+0 00.00000E+0 +2 NO3- + Cm+3 = Cm(NO3)2+ + log_k 0.88 #20GRE/GAO + delta_h 10.8 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -1017.900 kJ/mol + -analytic 27.72079E-1 00E+0 -56.41233E+1 00E+0 00E+0 -+1.000Nta-3 +1.000Cm+3 = Cm(Nta) - log_k +13.00 #Analogy with Am(Nta)(aq) - -analytic 13.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Nta-3 + Cm+3 = Cm(Nta) + log_k 13 #Analogy with Am(Nta)(aq) + -analytic 13E+0 00E+0 00E+0 00E+0 00E+0 --1.000H+ +1.000Cm+3 +1.000H2O = Cm(OH)+2 - log_k -7.20 #03GUI/FAN - delta_h +38.510 #kJ/mol -# Enthalpy of formation: -862.320 kJ/mol - -analytic -45.33376E-2 00.00000E+0 -20.11517E+2 00.00000E+0 00.00000E+0 +- H+ + Cm+3 + H2O = Cm(OH)+2 + log_k -7.2 #03GUI/FAN + delta_h 38.51 #kJ/mol +# Enthalpy of formation: -862.320 kJ/mol + -analytic -45.33376E-2 00E+0 -20.11517E+2 00E+0 00E+0 --2.000H+ +1.000HGlu- +1.000Cm+3 +2.000H2O = Cm(OH)2(HGlu) - log_k -10.97 #Analogy with Pu(OH)2(HIsa)(aq) - -analytic -10.97000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 2 H+ + HGlu- + Cm+3 + 2 H2O = Cm(OH)2(HGlu) + log_k -10.97 #Analogy with Pu(OH)2(HIsa)(aq) + -analytic -10.97E+0 00E+0 00E+0 00E+0 00E+0 --2.000H+ +1.000HIsa- +1.000Cm+3 +2.000H2O = Cm(OH)2(HIsa) - log_k -10.97 #Analogy with Pu(OH)2(HIsa)(aq) - -analytic -10.97000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 2 H+ + HIsa- + Cm+3 + 2 H2O = Cm(OH)2(HIsa) + log_k -10.97 #Analogy with Pu(OH)2(HIsa)(aq) + -analytic -10.97E+0 00E+0 00E+0 00E+0 00E+0 --2.000H+ +1.000Cm+3 +2.000H2O = Cm(OH)2+ - log_k -15.10 #03GUI/FAN - delta_h +91.646 #kJ/mol -# Enthalpy of formation: -1095.013 kJ/mol - -analytic 95.56900E-2 00.00000E+0 -47.87004E+2 00.00000E+0 00.00000E+0 +- 2 H+ + Cm+3 + 2 H2O = Cm(OH)2+ + log_k -15.1 #03GUI/FAN + delta_h 91.646 #kJ/mol +# Enthalpy of formation: -1095.013 kJ/mol + -analytic 95.569E-2 00E+0 -47.87004E+2 00E+0 00E+0 --3.000H+ +1.000Cm+3 +3.000H2O = Cm(OH)3 - log_k -26.20 #03GUI/FAN - delta_h +153.826 #kJ/mol -# Enthalpy of formation: -1318.663 kJ/mol - -analytic 74.91584E-2 00.00000E+0 -80.34892E+2 00.00000E+0 00.00000E+0 +- 3 H+ + Cm+3 + 3 H2O = Cm(OH)3 + log_k -26.2 #03GUI/FAN + delta_h 153.826 #kJ/mol +# Enthalpy of formation: -1318.663 kJ/mol + -analytic 74.91584E-2 00E+0 -80.34892E+2 00E+0 00E+0 -+1.000Ox-2 +1.000Cm+3 = Cm(Ox)+ - log_k +6.48 #95AKR/BOU - -analytic 64.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ox-2 + Cm+3 = Cm(Ox)+ + log_k 6.48 #95AKR/BOU + -analytic 64.8E-1 00E+0 00E+0 00E+0 00E+0 -+2.000Ox-2 +1.000Cm+3 = Cm(Ox)2- - log_k +10.40 #95AKR/BOU - -analytic 10.40000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 Ox-2 + Cm+3 = Cm(Ox)2- + log_k 10.4 #95AKR/BOU + -analytic 10.4E+0 00E+0 00E+0 00E+0 00E+0 -+3.000Ox-2 +1.000Cm+3 = Cm(Ox)3-3 - log_k +12.84 #95AKR/BOU - -analytic 12.84000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +3 Ox-2 + Cm+3 = Cm(Ox)3-3 + log_k 12.84 #95AKR/BOU + -analytic 12.84E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Cm+3 +1.000Phthalat-2 = Cm(Phthalat)+ - log_k +4.93 #11GRI/COL2 from 95PAN/KLE - -analytic 49.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Cm+3 + Phthalat-2 = Cm(Phthalat)+ + log_k 4.93 #11GRI/COL2 from 95PAN/KLE + -analytic 49.3E-1 00E+0 00E+0 00E+0 00E+0 --2.000H+ +1.000H2(PO4)- +1.000Cm+3 = Cm(PO4) - log_k -7.65 #Estimated by correlation with An(III) in function of ionic radii. - -analytic -76.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 2 H+ + H2(PO4)- + Cm+3 = Cm(PO4) + log_k -7.65 #Estimated by correlation with An(III) in function of ionic radii. + -analytic -76.5E-1 00E+0 00E+0 00E+0 00E+0 --4.000H+ +2.000H2(PO4)- +1.000Cm+3 = Cm(PO4)2-3 - log_k -19.20 #Estimated by correlation with An(III) in function of ionic radii - -analytic -19.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 4 H+ + 2 H2(PO4)- + Cm+3 = Cm(PO4)2-3 + log_k -19.2 #Estimated by correlation with An(III) in function of ionic radii + -analytic -19.2E+0 00E+0 00E+0 00E+0 00E+0 -+1.000SO4-2 +1.000Cm+3 = Cm(SO4)+ - log_k +3.50 #20GRE/GAO - delta_h +40.000 #kJ/mol 20GRE/GAO -# Enthalpy of formation: -1484.340 kJ/mol - -analytic 10.50770E+0 00.00000E+0 -20.89346E+2 00.00000E+0 00.00000E+0 +SO4-2 + Cm+3 = Cm(SO4)+ + log_k 3.5 #20GRE/GAO + delta_h 40 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -1484.340 kJ/mol + -analytic 10.5077E+0 00E+0 -20.89346E+2 00E+0 00E+0 -+2.000SO4-2 +1.000Cm+3 = Cm(SO4)2- - log_k +5.00 #20GRE/GAO - delta_h +70.000 #kJ/mol 20GRE/GAO -# Enthalpy of formation: -2363.680 kJ/mol - -analytic 17.26347E+0 00.00000E+0 -36.56355E+2 00.00000E+0 00.00000E+0 +2 SO4-2 + Cm+3 = Cm(SO4)2- + log_k 5 #20GRE/GAO + delta_h 70 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -2363.680 kJ/mol + -analytic 17.26347E+0 00E+0 -36.56355E+2 00E+0 00E+0 -+1.000Cl- +1.000Cm+3 = CmCl+2 - log_k +0.24 #20GRE/GAO - delta_h +44.483 #kJ/mol -# Enthalpy of formation: -737.597 kJ/mol - -analytic 80.33087E-1 00.00000E+0 -23.23509E+2 00.00000E+0 00.00000E+0 +Cl- + Cm+3 = CmCl+2 + log_k 0.24 #20GRE/GAO + delta_h 44.483 #kJ/mol +# Enthalpy of formation: -737.597 kJ/mol + -analytic 80.33087E-1 00E+0 -23.23509E+2 00E+0 00E+0 -+2.000Cl- +1.000Cm+3 = CmCl2+ - log_k -0.81 #20GRE/GAO - delta_h +54.900 #kJ/mol 20GRE/GAO -# Enthalpy of formation: -894.260 kJ/mol - -analytic 88.08067E-1 00.00000E+0 -28.67627E+2 00.00000E+0 00.00000E+0 +2 Cl- + Cm+3 = CmCl2+ + log_k -0.81 #20GRE/GAO + delta_h 54.9 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -894.260 kJ/mol + -analytic 88.08067E-1 00E+0 -28.67627E+2 00E+0 00E+0 -+1.000F- +1.000Cm+3 = CmF+2 - log_k +3.40 #20GRE/GAO - delta_h +12.100 #kJ/mol 20GRE/GAO -# Enthalpy of formation: -938.250 kJ/mol - -analytic 55.19829E-1 00.00000E+0 -63.20270E+1 00.00000E+0 00.00000E+0 +F- + Cm+3 = CmF+2 + log_k 3.4 #20GRE/GAO + delta_h 12.1 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -938.250 kJ/mol + -analytic 55.19829E-1 00E+0 -63.2027E+1 00E+0 00E+0 -+2.000F- +1.000Cm+3 = CmF2+ - log_k +5.80 #20GRE/GAO - delta_h +45.100 #kJ/mol 20GRE/GAO -# Enthalpy of formation: -1240.600 kJ/mol - -analytic 13.70118E+0 00.00000E+0 -23.55737E+2 00.00000E+0 00.00000E+0 +2 F- + Cm+3 = CmF2+ + log_k 5.8 #20GRE/GAO + delta_h 45.1 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -1240.600 kJ/mol + -analytic 13.70118E+0 00E+0 -23.55737E+2 00E+0 00E+0 -+3.000F- +1.000Cm+3 = CmF3 - log_k +11.18 #69AZI/LYL - delta_h +15.371 #kJ/mol -# Enthalpy of formation: -1605.678 kJ/mol - -analytic 13.87288E+0 00.00000E+0 -80.28832E+1 00.00000E+0 00.00000E+0 +3 F- + Cm+3 = CmF3 + log_k 11.18 #69AZI/LYL + delta_h 15.371 #kJ/mol +# Enthalpy of formation: -1605.678 kJ/mol + -analytic 13.87288E+0 00E+0 -80.28832E+1 00E+0 00E+0 -+1.000H+ +1.000CO3-2 +1.000Cm+3 = CmHCO3+2 - log_k +13.43 #03GUI/FAN, same as Am - -analytic 13.43000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +H+ + CO3-2 + Cm+3 = CmHCO3+2 + log_k 13.43 #03GUI/FAN, same as Am + -analytic 13.43E+0 00E+0 00E+0 00E+0 00E+0 --1.000H+ +1.000H4(SiO4) +1.000Cm+3 = CmSiO(OH)3+2 - log_k -2.31 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN - delta_h +47.963 #kJ/mol 20GRE/GAO -# Enthalpy of formation: -2028.231 kJ/mol - -analytic 60.92757E-1 00.00000E+0 -25.05282E+2 00.00000E+0 00.00000E+0 +- H+ + H4(SiO4) + Cm+3 = CmSiO(OH)3+2 + log_k -2.31 #Original data 07THA/SIN, 05PAN/KIM and 97STE/FAN + delta_h 47.963 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -2028.231 kJ/mol + -analytic 60.92757E-1 00E+0 -25.05282E+2 00E+0 00E+0 -+4.000H+ +2.000e- +1.000CO3-2 -2.000H2O = CO - log_k +11.60 - delta_h -17.390 #kJ/mol +4 H+ + 2 e- + CO3-2 - 2 H2O = CO + log_k 11.6 + delta_h -17.39 #kJ/mol # Enthalpy of formation: -120.960 kJ/mol 82WAG/EVA - -analytic 85.53403E-1 00.00000E+0 90.83430E+1 00.00000E+0 00.00000E+0 + -analytic 85.53403E-1 00E+0 90.8343E+1 00E+0 00E+0 -+1.000Co+2 +2.000HS- = Co(HS)2 - log_k +8.77 #66KHO; Uncertainty to include available data. - -analytic 87.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Co+2 + 2 HS- = Co(HS)2 + log_k 8.77 #66KHO; Uncertainty to include available data. + -analytic 87.7E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Co+2 -1.000H+ +1.000H2O = Co(OH)+ - log_k -9.23 #98PLY/ZHA1 - delta_h +45.962 #kJ/mol -# Enthalpy of formation: -297.468 kJ/mol - -analytic -11.77803E-1 00.00000E+0 -24.00762E+2 00.00000E+0 00.00000E+0 +Co+2 - H+ + H2O = Co(OH)+ + log_k -9.23 #98PLY/ZHA1 + delta_h 45.962 #kJ/mol +# Enthalpy of formation: -297.468 kJ/mol + -analytic -11.77803E-1 00E+0 -24.00762E+2 00E+0 00E+0 -+1.000Co+2 -2.000H+ +2.000H2O = Co(OH)2 - log_k -18.60 #98PLY/ZHA1 - delta_h +105.707 #kJ/mol -# Enthalpy of formation: -523.552 kJ/mol - -analytic -80.92855E-3 00.00000E+0 -55.21461E+2 00.00000E+0 00.00000E+0 +Co+2 - 2 H+ + 2 H2O = Co(OH)2 + log_k -18.6 #98PLY/ZHA1 + delta_h 105.707 #kJ/mol +# Enthalpy of formation: -523.552 kJ/mol + -analytic -80.92855E-3 00E+0 -55.21461E+2 00E+0 00E+0 -+1.000Co+2 -3.000H+ +3.000H2O = Co(OH)3- - log_k -31.70 #98PLY/ZHA1 - delta_h +160.297 #kJ/mol -# Enthalpy of formation: -754.792 kJ/mol - -analytic -36.17171E-1 00.00000E+0 -83.72895E+2 00.00000E+0 00.00000E+0 +Co+2 - 3 H+ + 3 H2O = Co(OH)3- + log_k -31.7 #98PLY/ZHA1 + delta_h 160.297 #kJ/mol +# Enthalpy of formation: -754.792 kJ/mol + -analytic -36.17171E-1 00E+0 -83.72895E+2 00E+0 00E+0 -+1.000Co+2 -4.000H+ +4.000H2O = Co(OH)4-2 - log_k -46.42 #98PLY/ZHA1 - delta_h +214.483 #kJ/mol -# Enthalpy of formation: -986.435 kJ/mol - -analytic -88.44191E-1 00.00000E+0 -11.20323E+3 00.00000E+0 00.00000E+0 +Co+2 - 4 H+ + 4 H2O = Co(OH)4-2 + log_k -46.42 #98PLY/ZHA1 + delta_h 214.483 #kJ/mol +# Enthalpy of formation: -986.435 kJ/mol + -analytic -88.44191E-1 00E+0 -11.20323E+3 00E+0 00E+0 -+1.000Co+2 +1.000SeO4-2 = Co(SeO4) - log_k +2.70 #05OLI/NOL - delta_h -3.617 #kJ/mol -# Enthalpy of formation: -664.716 kJ/mol - -analytic 20.66329E-1 00.00000E+0 18.89291E+1 00.00000E+0 00.00000E+0 +Co+2 + SeO4-2 = Co(SeO4) + log_k 2.7 #05OLI/NOL + delta_h -3.617 #kJ/mol +# Enthalpy of formation: -664.716 kJ/mol + -analytic 20.66329E-1 00E+0 18.89291E+1 00E+0 00E+0 -+2.000H+ +1.000CO3-2 -1.000H2O = CO2 - log_k +16.68 - delta_h -23.860 #kJ/mol +2 H+ + CO3-2 - H2O = CO2 + log_k 16.68 + delta_h -23.86 #kJ/mol # Enthalpy of formation: -413.260 kJ/mol 89COX/WAG - -analytic 12.49991E+0 00.00000E+0 12.46295E+2 00.00000E+0 00.00000E+0 + -analytic 12.49991E+0 00E+0 12.46295E+2 00E+0 00E+0 -+2.000Co+2 -1.000H+ +1.000H2O = Co2(OH)+3 - log_k -9.83 #98PLY/ZHA1 - delta_h +30.030 #kJ/mol +2 Co+2 - H+ + H2O = Co2(OH)+3 + log_k -9.83 #98PLY/ZHA1 + delta_h 30.03 #kJ/mol # Enthalpy of formation: -371.000 kJ/mol 98PLY/ZHA1 - -analytic -45.68970E-1 00.00000E+0 -15.68576E+2 00.00000E+0 00.00000E+0 + -analytic -45.6897E-1 00E+0 -15.68576E+2 00E+0 00E+0 -+4.000Co+2 -4.000H+ +4.000H2O = Co4(OH)4+4 - log_k -29.88 #98PLY/ZHA1 - delta_h +149.720 #kJ/mol +4 Co+2 - 4 H+ + 4 H2O = Co4(OH)4+4 + log_k -29.88 #98PLY/ZHA1 + delta_h 149.72 #kJ/mol # Enthalpy of formation: -1224.000 kJ/mol 98PLY/ZHA1 - -analytic -36.50182E-1 00.00000E+0 -78.20420E+2 00.00000E+0 00.00000E+0 + -analytic -36.50182E-1 00E+0 -78.2042E+2 00E+0 00E+0 -+1.000Co+2 +1.000Cl- = CoCl+ - log_k +0.57 #81TUR/WHI; Uncertainty to include available data. - delta_h -2.180 #kJ/mol -# Enthalpy of formation: -226.859 kJ/mol - -analytic 18.80804E-2 00.00000E+0 11.38693E+1 00.00000E+0 00.00000E+0 +Co+2 + Cl- = CoCl+ + log_k 0.57 #81TUR/WHI; Uncertainty to include available data. + delta_h -2.18 #kJ/mol +# Enthalpy of formation: -226.859 kJ/mol + -analytic 18.80804E-2 00E+0 11.38693E+1 00E+0 00E+0 -+1.000Co+2 +2.000Cl- = CoCl2 - log_k +0.02 #06BLA/IGN; Uncertainty from 89PAN/SUS - delta_h +4.074 #kJ/mol 06BLA/IGN -# Enthalpy of formation: -387.686 kJ/mol - -analytic 73.37342E-2 00.00000E+0 -21.27998E+1 00.00000E+0 00.00000E+0 +Co+2 + 2 Cl- = CoCl2 + log_k 0.02 #06BLA/IGN; Uncertainty from 89PAN/SUS + delta_h 4.074 #kJ/mol 06BLA/IGN +# Enthalpy of formation: -387.686 kJ/mol + -analytic 73.37342E-2 00E+0 -21.27998E+1 00E+0 00E+0 -+1.000Co+2 +3.000Cl- = CoCl3- - log_k -1.71 #06BLA/IGN; Uncertainty 89PAN/SUS - delta_h +6.688 #kJ/mol 06BLA/IGN -# Enthalpy of formation: -552.152 kJ/mol - -analytic -53.83127E-2 00.00000E+0 -34.93386E+1 00.00000E+0 00.00000E+0 +Co+2 + 3 Cl- = CoCl3- + log_k -1.71 #06BLA/IGN; Uncertainty 89PAN/SUS + delta_h 6.688 #kJ/mol 06BLA/IGN +# Enthalpy of formation: -552.152 kJ/mol + -analytic -53.83127E-2 00E+0 -34.93386E+1 00E+0 00E+0 -+1.000Co+2 +4.000Cl- = CoCl4-2 - log_k -2.09 #06BLA/IGN - delta_h +22.570 #kJ/mol 06BLA/IGN -# Enthalpy of formation: -703.350 kJ/mol - -analytic 18.64094E-1 00.00000E+0 -11.78913E+2 00.00000E+0 00.00000E+0 +Co+2 + 4 Cl- = CoCl4-2 + log_k -2.09 #06BLA/IGN + delta_h 22.57 #kJ/mol 06BLA/IGN +# Enthalpy of formation: -703.350 kJ/mol + -analytic 18.64094E-1 00E+0 -11.78913E+2 00E+0 00E+0 -+1.000Co+2 +1.000CO3-2 = CoCO3 - log_k +4.23 #97MAR/SMI; Uncertainty to include available data. - -analytic 42.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Co+2 + CO3-2 = CoCO3 + log_k 4.23 #97MAR/SMI; Uncertainty to include available data. + -analytic 42.3E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Co+2 +1.000F- = CoF+ - log_k +1.50 #97MAR/SMI - delta_h -0.631 #kJ/mol -# Enthalpy of formation: -393.580 kJ/mol - -analytic 13.89454E-1 00.00000E+0 32.95943E+0 00.00000E+0 00.00000E+0 +Co+2 + F- = CoF+ + log_k 1.5 #97MAR/SMI + delta_h -0.631 #kJ/mol +# Enthalpy of formation: -393.580 kJ/mol + -analytic 13.89454E-1 00E+0 32.95943E+0 00E+0 00E+0 -+1.000Co+2 +1.000H+ +1.000CO3-2 = CoHCO3+ - log_k +12.22 #97MAR/SMI; Uncertainty to include available data. - -analytic 12.22000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Co+2 + H+ + CO3-2 = CoHCO3+ + log_k 12.22 #97MAR/SMI; Uncertainty to include available data. + -analytic 12.22E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Co+2 -1.000H+ +1.000H2(PO4)- = CoHPO4 - log_k -4.15 #97MAR/SMI; Uncertainty to include available data and is preliminary. - -analytic -41.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Co+2 - H+ + H2(PO4)- = CoHPO4 + log_k -4.15 #97MAR/SMI; Uncertainty to include available data and is preliminary. + -analytic -41.5E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Co+2 +1.000HS- = CoHS+ - log_k +5.67 #66KHO; Uncertainty to include available data. - -analytic 56.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Co+2 + HS- = CoHS+ + log_k 5.67 #66KHO; Uncertainty to include available data. + -analytic 56.7E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Co+2 +1.000S2O3-2 = CoS2O3 - log_k +2.05 #51DEN/MON - -analytic 20.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Co+2 + S2O3-2 = CoS2O3 + log_k 2.05 #51DEN/MON + -analytic 20.5E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Co+2 +1.000SO4-2 = CoSO4 - log_k +2.30 #97MAR/SMI; Uncertainty to include available data. - delta_h +2.092 #kJ/mol 74NAU/RYZ -# Enthalpy of formation: -964.848 kJ/mol - -analytic 26.66503E-1 00.00000E+0 -10.92728E+1 00.00000E+0 00.00000E+0 +Co+2 + SO4-2 = CoSO4 + log_k 2.3 #97MAR/SMI; Uncertainty to include available data. + delta_h 2.092 #kJ/mol 74NAU/RYZ +# Enthalpy of formation: -964.848 kJ/mol + -analytic 26.66503E-1 00E+0 -10.92728E+1 00E+0 00E+0 -+1.000H2(PO4)- +1.000Cr+3 = Cr(H2PO4)+2 - log_k +2.56 #66LAH/ADI - -analytic 25.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +H2(PO4)- + Cr+3 = Cr(H2PO4)+2 + log_k 2.56 #66LAH/ADI + -analytic 25.6E-1 00E+0 00E+0 00E+0 00E+0 --1.000H+ +1.000H2(PO4)- +1.000Cr+3 = Cr(HPO4)+ - log_k +2.25 #76ALE/MAS - -analytic 22.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- H+ + H2(PO4)- + Cr+3 = Cr(HPO4)+ + log_k 2.25 #76ALE/MAS + -analytic 22.5E-1 00E+0 00E+0 00E+0 00E+0 --1.000H+ +2.000CO3-2 +1.000Cr+3 +1.000H2O = Cr(OH)(CO3)2-2 - log_k +9.73 #07RAI/MOO - -analytic 97.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- H+ + 2 CO3-2 + Cr+3 + H2O = Cr(OH)(CO3)2-2 + log_k 9.73 #07RAI/MOO + -analytic 97.3E-1 00E+0 00E+0 00E+0 00E+0 --1.000H+ +1.000Cr+2 +1.000H2O = Cr(OH)+ - log_k -5.30 #83MIC/DEB, 04CHI - delta_h +30.327 #kJ/mol -# Enthalpy of formation: -413.117 kJ/mol - -analytic 13.06233E-3 00.00000E+0 -15.84090E+2 00.00000E+0 00.00000E+0 +- H+ + Cr+2 + H2O = Cr(OH)+ + log_k -5.3 #83MIC/DEB, 04CHI + delta_h 30.327 #kJ/mol +# Enthalpy of formation: -413.117 kJ/mol + -analytic 13.06233E-3 00E+0 -15.8409E+2 00E+0 00E+0 --1.000H+ +1.000Cr+3 +1.000H2O = Cr(OH)+2 - log_k -3.42 #04RAI/MOO - delta_h +37.222 #kJ/mol -# Enthalpy of formation: -489.108 kJ/mol - -analytic 31.01014E-1 00.00000E+0 -19.44240E+2 00.00000E+0 00.00000E+0 +- H+ + Cr+3 + H2O = Cr(OH)+2 + log_k -3.42 #04RAI/MOO + delta_h 37.222 #kJ/mol +# Enthalpy of formation: -489.108 kJ/mol + -analytic 31.01014E-1 00E+0 -19.4424E+2 00E+0 00E+0 --2.000H+ +1.000Cr+3 +2.000H2O = Cr(OH)2+ - log_k -8.90 #11GRI/COL4 - delta_h +93.198 #kJ/mol -# Enthalpy of formation: -718.961 kJ/mol - -analytic 74.27589E-1 00.00000E+0 -48.68071E+2 00.00000E+0 00.00000E+0 +- 2 H+ + Cr+3 + 2 H2O = Cr(OH)2+ + log_k -8.9 #11GRI/COL4 + delta_h 93.198 #kJ/mol +# Enthalpy of formation: -718.961 kJ/mol + -analytic 74.27589E-1 00E+0 -48.68071E+2 00E+0 00E+0 --3.000H+ +1.000Cr+3 +3.000H2O = Cr(OH)3 - log_k -14.34 #04RAI/MOO - delta_h +143.704 #kJ/mol -# Enthalpy of formation: -954.285 kJ/mol - -analytic 10.83586E+0 00.00000E+0 -75.06183E+2 00.00000E+0 00.00000E+0 +- 3 H+ + Cr+3 + 3 H2O = Cr(OH)3 + log_k -14.34 #04RAI/MOO + delta_h 143.704 #kJ/mol +# Enthalpy of formation: -954.285 kJ/mol + -analytic 10.83586E+0 00E+0 -75.06183E+2 00E+0 00E+0 --3.000H+ +1.000H2(PO4)- +1.000Cr+3 +3.000H2O = Cr(OH)3(H2PO4)- - log_k -11.56 #04RAI/MOO - -analytic -11.56000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 3 H+ + H2(PO4)- + Cr+3 + 3 H2O = Cr(OH)3(H2PO4)- + log_k -11.56 #04RAI/MOO + -analytic -11.56E+0 00E+0 00E+0 00E+0 00E+0 --3.000H+ +2.000H2(PO4)- +1.000Cr+3 +3.000H2O = Cr(OH)3(H2PO4)2-2 - log_k -10.86 #04RAI/MOO - -analytic -10.86000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 3 H+ + 2 H2(PO4)- + Cr+3 + 3 H2O = Cr(OH)3(H2PO4)2-2 + log_k -10.86 #04RAI/MOO + -analytic -10.86E+0 00E+0 00E+0 00E+0 00E+0 --4.000H+ +1.000H2(PO4)- +1.000Cr+3 +3.000H2O = Cr(OH)3(HPO4)-2 - log_k -19.58 #04RAI/MOO - -analytic -19.58000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 4 H+ + H2(PO4)- + Cr+3 + 3 H2O = Cr(OH)3(HPO4)-2 + log_k -19.58 #04RAI/MOO + -analytic -19.58E+0 00E+0 00E+0 00E+0 00E+0 --5.000H+ +1.000H2(PO4)- +1.000Cr+3 +3.000H2O = Cr(OH)3(PO4)-3 - log_k -30.24 #98ZIE/JON - -analytic -30.24000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 5 H+ + H2(PO4)- + Cr+3 + 3 H2O = Cr(OH)3(PO4)-3 + log_k -30.24 #98ZIE/JON + -analytic -30.24E+0 00E+0 00E+0 00E+0 00E+0 --4.000H+ +1.000Cr+3 +4.000H2O = Cr(OH)4- - log_k -25.86 #04RAI/MOO - delta_h +193.614 #kJ/mol -# Enthalpy of formation: -1190.205 kJ/mol - -analytic 80.59717E-1 00.00000E+0 -10.11316E+3 00.00000E+0 00.00000E+0 +- 4 H+ + Cr+3 + 4 H2O = Cr(OH)4- + log_k -25.86 #04RAI/MOO + delta_h 193.614 #kJ/mol +# Enthalpy of formation: -1190.205 kJ/mol + -analytic 80.59717E-1 00E+0 -10.11316E+3 00E+0 00E+0 --4.000H+ +1.000CO3-2 +1.000Cr+3 +4.000H2O = Cr(OH)4(CO3)-3 - log_k -25.69 #07RAI/MOO - -analytic -25.69000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 4 H+ + CO3-2 + Cr+3 + 4 H2O = Cr(OH)4(CO3)-3 + log_k -25.69 #07RAI/MOO + -analytic -25.69E+0 00E+0 00E+0 00E+0 00E+0 --5.000H+ +2.000H2(PO4)- +1.000Cr+3 +4.000H2O = Cr(OH)4(HPO4)(H2PO4)-4 - log_k -28.76 #98ZIE/JON - delta_h +14.000 #kJ/mol 98ZIE/JON -# Enthalpy of formation: -3975.020 kJ/mol - -analytic -26.30731E+0 00.00000E+0 -73.12709E+1 00.00000E+0 00.00000E+0 +- 5 H+ + 2 H2(PO4)- + Cr+3 + 4 H2O = Cr(OH)4(HPO4)(H2PO4)-4 + log_k -28.76 #98ZIE/JON + delta_h 14 #kJ/mol 98ZIE/JON +# Enthalpy of formation: -3975.020 kJ/mol + -analytic -26.30731E+0 00E+0 -73.12709E+1 00E+0 00E+0 --1.000H+ +2.000Cl- +1.000Cr+3 +1.000H2O = Cr(OH)Cl2 - log_k -5.73 - delta_h +32.720 #kJ/mol +- H+ + 2 Cl- + Cr+3 + H2O = Cr(OH)Cl2 + log_k -5.73 + delta_h 32.72 #kJ/mol # Enthalpy of formation: -827.770 kJ/mol 76DEL/HEP - -analytic 22.97936E-4 00.00000E+0 -17.09085E+2 00.00000E+0 00.00000E+0 + -analytic 22.97936E-4 00E+0 -17.09085E+2 00E+0 00E+0 --1.000H+ +1.000CO3-2 +1.000Cr+3 +1.000H2O = Cr(OH)CO3 - log_k +4.00 #07RAI/MOO - -analytic 40.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- H+ + CO3-2 + Cr+3 + H2O = Cr(OH)CO3 + log_k 4 #07RAI/MOO + -analytic 40E-1 00E+0 00E+0 00E+0 00E+0 --2.000H+ +2.000Cr+3 +2.000H2O = Cr2(OH)2+4 - log_k -4.00 #11GRI/COL4 - -analytic -40.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 2 H+ + 2 Cr+3 + 2 H2O = Cr2(OH)2+4 + log_k -4 #11GRI/COL4 + -analytic -40E-1 00E+0 00E+0 00E+0 00E+0 -+2.000H+ +2.000CrO4-2 -1.000H2O = Cr2O7-2 - log_k +14.75 #87PAL/WES, 04CHI - delta_h -3.752 #kJ/mol -# Enthalpy of formation: -1475.923 kJ/mol - -analytic 14.09268E+0 00.00000E+0 19.59806E+1 00.00000E+0 00.00000E+0 +2 H+ + 2 CrO4-2 - H2O = Cr2O7-2 + log_k 14.75 #87PAL/WES, 04CHI + delta_h -3.752 #kJ/mol +# Enthalpy of formation: -1475.923 kJ/mol + -analytic 14.09268E+0 00E+0 19.59806E+1 00E+0 00E+0 --4.000H+ +3.000Cr+3 +4.000H2O = Cr3(OH)4+5 - log_k -7.60 #11GRI/COL4 - -analytic -76.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 4 H+ + 3 Cr+3 + 4 H2O = Cr3(OH)4+5 + log_k -7.6 #11GRI/COL4 + -analytic -76E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Br- +1.000Cr+3 = CrBr+2 - log_k -0.62 - delta_h +22.588 #kJ/mol +Br- + Cr+3 = CrBr+2 + log_k -0.62 + delta_h 22.588 #kJ/mol # Enthalpy of formation: -339.322 kJ/mol 76DEL/HEP - -analytic 33.37248E-1 00.00000E+0 -11.79853E+2 00.00000E+0 00.00000E+0 + -analytic 33.37248E-1 00E+0 -11.79853E+2 00E+0 00E+0 -+1.000Cl- +1.000Cr+2 = CrCl+ - log_k +5.60 #91ALL/BRO - delta_h -20.200 #kJ/mol 91ALL/BRO -# Enthalpy of formation: -344.894 kJ/mol - -analytic 20.61112E-1 00.00000E+0 10.55119E+2 00.00000E+0 00.00000E+0 +Cl- + Cr+2 = CrCl+ + log_k 5.6 #91ALL/BRO + delta_h -20.2 #kJ/mol 91ALL/BRO +# Enthalpy of formation: -344.894 kJ/mol + -analytic 20.61112E-1 00E+0 10.55119E+2 00E+0 00E+0 -+1.000Cl- +1.000Cr+3 = CrCl+2 - log_k +0.62 #64SIL/MAR - delta_h +20.920 #kJ/mol 64SIL/MAR -# Enthalpy of formation: -386.660 kJ/mol - -analytic 42.85027E-1 00.00000E+0 -10.92728E+2 00.00000E+0 00.00000E+0 +Cl- + Cr+3 = CrCl+2 + log_k 0.62 #64SIL/MAR + delta_h 20.92 #kJ/mol 64SIL/MAR +# Enthalpy of formation: -386.660 kJ/mol + -analytic 42.85027E-1 00E+0 -10.92728E+2 00E+0 00E+0 -+2.000Cl- +1.000Cr+3 = CrCl2+ - log_k -0.71 #64SIL/MAR - delta_h +20.920 #kJ/mol 64SIL/MAR -# Enthalpy of formation: -553.740 kJ/mol - -analytic 29.55027E-1 00.00000E+0 -10.92728E+2 00.00000E+0 00.00000E+0 +2 Cl- + Cr+3 = CrCl2+ + log_k -0.71 #64SIL/MAR + delta_h 20.92 #kJ/mol 64SIL/MAR +# Enthalpy of formation: -553.740 kJ/mol + -analytic 29.55027E-1 00E+0 -10.92728E+2 00E+0 00E+0 -+1.000F- +1.000Cr+3 = CrF+2 - log_k +5.21 #81TUR/WHI - delta_h -2.510 #kJ/mol 53HEP/JOL -# Enthalpy of formation: -578.360 kJ/mol - -analytic 47.70267E-1 00.00000E+0 13.11064E+1 00.00000E+0 00.00000E+0 +F- + Cr+3 = CrF+2 + log_k 5.21 #81TUR/WHI + delta_h -2.51 #kJ/mol 53HEP/JOL +# Enthalpy of formation: -578.360 kJ/mol + -analytic 47.70267E-1 00E+0 13.11064E+1 00E+0 00E+0 -+2.000F- +1.000Cr+3 = CrF2+ - log_k +9.31 #81TUR/WHI - delta_h -0.418 #kJ/mol 53HEP/JOL -# Enthalpy of formation: -911.618 kJ/mol - -analytic 92.36770E-1 00.00000E+0 21.83366E+0 00.00000E+0 00.00000E+0 +2 F- + Cr+3 = CrF2+ + log_k 9.31 #81TUR/WHI + delta_h -0.418 #kJ/mol 53HEP/JOL +# Enthalpy of formation: -911.618 kJ/mol + -analytic 92.3677E-1 00E+0 21.83366E+0 00E+0 00E+0 -+3.000F- +1.000Cr+3 = CrF3 - log_k +11.91 #81TUR/WHI - -analytic 11.91000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +3 F- + Cr+3 = CrF3 + log_k 11.91 #81TUR/WHI + -analytic 11.91E+0 00E+0 00E+0 00E+0 00E+0 -+2.000H+ +1.000Cl- +1.000CrO4-2 -1.000H2O = CrO3Cl- - log_k +8.08 - delta_h +5.450 #kJ/mol +2 H+ + Cl- + CrO4-2 - H2O = CrO3Cl- + log_k 8.08 + delta_h 5.45 #kJ/mol # Enthalpy of formation: -754.800 kJ/mol 76DEL/HEP - -analytic 90.34799E-1 00.00000E+0 -28.46733E+1 00.00000E+0 00.00000E+0 + -analytic 90.34799E-1 00E+0 -28.46733E+1 00E+0 00E+0 -+1.000SO4-2 +1.000Cr+3 = CrSO4+ - log_k +4.61 #81TUR/WHI - -analytic 46.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +SO4-2 + Cr+3 = CrSO4+ + log_k 4.61 #81TUR/WHI + -analytic 46.1E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Cs+ +1.000Cit-3 = Cs(Cit)-2 - log_k +0.98 #95AKR/BOU - -analytic 98.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Cs+ + Cit-3 = Cs(Cit)-2 + log_k 0.98 #95AKR/BOU + -analytic 98E-2 00E+0 00E+0 00E+0 00E+0 -+1.000Cs+ +1.000Edta-4 = Cs(Edta)-3 - log_k +1.30 #95AKR/BOU - -analytic 13.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Cs+ + Edta-4 = Cs(Edta)-3 + log_k 1.3 #95AKR/BOU + -analytic 13E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Cs+ +1.000Nta-3 = Cs(Nta)-2 - log_k +0.85 #95AKR/BOU - -analytic 85.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Cs+ + Nta-3 = Cs(Nta)-2 + log_k 0.85 #95AKR/BOU + -analytic 85E-2 00E+0 00E+0 00E+0 00E+0 -+1.000Cs+ -1.000H+ +1.000H2O = Cs(OH) - log_k -15.64 - delta_h +65.736 #kJ/mol +Cs+ - H+ + H2O = Cs(OH) + log_k -15.64 + delta_h 65.736 #kJ/mol # Enthalpy of formation: -478.094 kJ/mol 97SHO/SAS2 - -analytic -41.23547E-1 00.00000E+0 -34.33630E+2 00.00000E+0 00.00000E+0 - -+1.000Cs+ +1.000Br- = CsBr - log_k +0.10 - delta_h +5.912 #kJ/mol -# Enthalpy of formation: -373.497 kJ/mol - -analytic 11.35738E-1 00.00000E+0 -30.88053E+1 00.00000E+0 00.00000E+0 - -+1.000Cs+ +1.000Cl- = CsCl - log_k -0.09 - delta_h +7.514 #kJ/mol -# Enthalpy of formation: -417.566 kJ/mol - -analytic 12.26396E-1 00.00000E+0 -39.24836E+1 00.00000E+0 00.00000E+0 - -+1.000Cs+ +1.000F- = CsF - log_k -0.38 - delta_h +2.436 #kJ/mol -# Enthalpy of formation: -590.913 kJ/mol - -analytic 46.76888E-3 00.00000E+0 -12.72411E+1 00.00000E+0 00.00000E+0 - -+1.000Cs+ +1.000I- = CsI - log_k +1.05 - delta_h -0.071 #kJ/mol -# Enthalpy of formation: -314.850 kJ/mol - -analytic 10.37561E-1 00.00000E+0 37.08588E-1 00.00000E+0 00.00000E+0 - -+1.000Cu+2 +1.000B(OH)4- = Cu(B(OH)4)+ - log_k +7.13 #80BAS - -analytic 71.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Cu+2 +2.000B(OH)4- = Cu(B(OH)4)2 - log_k +12.45 #80BAS - -analytic 12.45000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Cu+2 +3.000B(OH)4- = Cu(B(OH)4)3- - log_k +15.17 #80BAS - -analytic 15.17000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Cu+2 +2.000CO3-2 = Cu(CO3)2-2 - log_k +10.30 #07POW/BRO - delta_h +36.616 #kJ/mol -# Enthalpy of formation: -1248.945 kJ/mol - -analytic 16.71485E+0 00.00000E+0 -19.12587E+2 00.00000E+0 00.00000E+0 - -+1.000Cu+ +2.000HS- = Cu(HS)2- - log_k +17.18 #99MON/SEW - delta_h -78.863 #kJ/mol -# Enthalpy of formation: -40.875 kJ/mol - -analytic 33.63795E-1 00.00000E+0 41.19301E+2 00.00000E+0 00.00000E+0 - -+1.000Cu+2 -1.000H+ +1.000H2O = Cu(OH)+ - log_k -7.97 #97PLY/WAN - delta_h +36.000 #kJ/mol 76ARE/CAL in 97PLY/WAN -# Enthalpy of formation: -184.930 kJ/mol - -analytic -16.63071E-1 00.00000E+0 -18.80411E+2 00.00000E+0 00.00000E+0 - -+1.000Cu+2 -2.000H+ +2.000H2O = Cu(OH)2 - log_k -16.23 #97PLY/WAN - delta_h +92.820 #kJ/mol 76ARE/CAL in 97PLY/WAN -# Enthalpy of formation: -413.940 kJ/mol - -analytic 31.36597E-3 00.00000E+0 -48.48326E+2 00.00000E+0 00.00000E+0 - -+1.000Cu+ -2.000H+ +2.000H2O = Cu(OH)2- - log_k -18.20 #11PAL - delta_h +57.672 #kJ/mol -# Enthalpy of formation: -443.399 kJ/mol - -analytic -80.96299E-1 00.00000E+0 -30.12418E+2 00.00000E+0 00.00000E+0 - -+1.000Cu+2 -3.000H+ +3.000H2O = Cu(OH)3- - log_k -26.63 #36DOW/JOH in 97PLY/WAN - delta_h +114.482 #kJ/mol -# Enthalpy of formation: -678.107 kJ/mol - -analytic -65.73615E-1 00.00000E+0 -59.79811E+2 00.00000E+0 00.00000E+0 - -+1.000Cu+2 -4.000H+ +4.000H2O = Cu(OH)4-2 - log_k -39.73 #36DOW/JOH, 67AKH in 97PLY/WAN - -analytic -39.73000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Cu+2 +1.000SeO4-2 = Cu(SeO4) - log_k +2.20 #Upper value suggested in 05OLI/NOL - -analytic 22.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+2.000Cu+2 -1.000H+ +1.000H2O = Cu2(OH)+3 - log_k -6.71 #97PLY/WAN - delta_h +46.100 #kJ/mol 97ROB/STE -# Enthalpy of formation: -109.930 kJ/mol - -analytic 13.66373E-1 00.00000E+0 -24.07971E+2 00.00000E+0 00.00000E+0 - -+2.000Cu+2 -2.000H+ +2.000H2O = Cu2(OH)2+2 - log_k -10.55 #97PLY/WAN - delta_h +75.400 #kJ/mol 97PLY/WAN -# Enthalpy of formation: -366.460 kJ/mol - -analytic 26.59513E-1 00.00000E+0 -39.38416E+2 00.00000E+0 00.00000E+0 - -+2.000Cu+ +4.000Cl- = Cu2Cl4-2 - log_k +10.55 #80FRIN in 00PUI/TAX - delta_h -54.860 #kJ/mol 00PUI/TAX -# Enthalpy of formation: -582.002 kJ/mol - -analytic 93.89406E-2 00.00000E+0 28.65537E+2 00.00000E+0 00.00000E+0 - -+2.000Cu+ -1.000H+ +3.000HS- = Cu2S(HS)2-2 - log_k +29.87 #99MON/SEW - delta_h -314.862 #kJ/mol -# Enthalpy of formation: -222.586 kJ/mol - -analytic -25.29145E+0 00.00000E+0 16.44639E+3 00.00000E+0 00.00000E+0 - -+3.000Cu+2 -4.000H+ +4.000H2O = Cu3(OH)4+2 - log_k -20.94 #76ARE/CAL in 97PLY/WAN - delta_h +110.000 #kJ/mol 76ARE/CAL in 97PLY/WAN -# Enthalpy of formation: -838.620 kJ/mol - -analytic -16.68827E-1 00.00000E+0 -57.45700E+2 00.00000E+0 00.00000E+0 - -+3.000Cu+ +6.000Cl- = Cu3Cl6-3 - log_k +15.99 #80FRI in 00PUI/TAX - delta_h +124.510 #kJ/mol 00PUI/TAX -# Enthalpy of formation: -666.203 kJ/mol - -analytic 37.80322E+0 00.00000E+0 -65.03610E+2 00.00000E+0 00.00000E+0 - -+1.000Cu+ +1.000Cl- = CuCl - log_k +3.30 #98XIA/GAM - delta_h +3.763 #kJ/mol -# Enthalpy of formation: -92.728 kJ/mol - -analytic 39.59249E-1 00.00000E+0 -19.65552E+1 00.00000E+0 00.00000E+0 - -+1.000Cu+2 +1.000Cl- = CuCl+ - log_k +0.64 #97WAN/ZHA - delta_h +8.700 #kJ/mol 97WAN/ZHA -# Enthalpy of formation: -93.480 kJ/mol - -analytic 21.64175E-1 00.00000E+0 -45.44326E+1 00.00000E+0 00.00000E+0 - -+1.000Cu+2 +2.000Cl- = CuCl2 - log_k +0.60 #97WAN/ZHA - delta_h +23.000 #kJ/mol 97WAN/ZHA -# Enthalpy of formation: -246.260 kJ/mol - -analytic 46.29427E-1 00.00000E+0 -12.01374E+2 00.00000E+0 00.00000E+0 - -+1.000Cu+ +2.000Cl- = CuCl2- - log_k +5.68 #97WAN/ZHA - delta_h -14.250 #kJ/mol 84FRI in 97WAN/ZHA -# Enthalpy of formation: -277.821 kJ/mol - -analytic 31.83507E-1 00.00000E+0 74.43293E+1 00.00000E+0 00.00000E+0 - -+1.000Cu+2 +3.000Cl- = CuCl3- - log_k -1.28 #97WAN/ZHA - delta_h +22.200 #kJ/mol 97WAN/ZHA -# Enthalpy of formation: -414.140 kJ/mol - -analytic 26.09273E-1 00.00000E+0 -11.59587E+2 00.00000E+0 00.00000E+0 - -+1.000Cu+ +3.000Cl- = CuCl3-2 - log_k +5.03 #97WAN/ZHA - delta_h -27.330 #kJ/mol 97WAN/ZHA -# Enthalpy of formation: -457.981 kJ/mol - -analytic 24.19895E-2 00.00000E+0 14.27545E+2 00.00000E+0 00.00000E+0 - -+1.000Cu+2 +4.000Cl- = CuCl4-2 - log_k -3.98 #97WAN/ZHA - delta_h +28.000 #kJ/mol 97WAN/ZHA -# Enthalpy of formation: -575.420 kJ/mol - -analytic 92.53894E-2 00.00000E+0 -14.62542E+2 00.00000E+0 00.00000E+0 - -+1.000Cu+2 +1.000CO3-2 = CuCO3 - log_k +6.75 #07POW/BRO - delta_h +10.400 #kJ/mol 89SOL/BYR -# Enthalpy of formation: -599.930 kJ/mol - -analytic 85.72002E-1 00.00000E+0 -54.32298E+1 00.00000E+0 00.00000E+0 - -+1.000Cu+2 +1.000H+ +1.000CO3-2 = CuHCO3+ - log_k +12.17 #07POW/BRO - delta_h -5.841 #kJ/mol -# Enthalpy of formation: -616.172 kJ/mol - -analytic 11.14670E+0 00.00000E+0 30.50967E+1 00.00000E+0 00.00000E+0 - -+1.000Cu+ +1.000HS- = CuHS - log_k +13.00 #99MON/SEW - delta_h -44.866 #kJ/mol -# Enthalpy of formation: +9.422 kJ/mol - -analytic 51.39814E-1 00.00000E+0 23.43514E+2 00.00000E+0 00.00000E+0 - -+1.000Cu+ -1.000H+ +1.000H2O = CuOH - log_k -7.68 #11PAL - -analytic -76.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Cu+ +1.000S2O3-2 = CuS2O3- - log_k +10.13 - delta_h -51.130 #kJ/mol -# Enthalpy of formation: -632.828 kJ/mol - -analytic 11.72409E-1 00.00000E+0 26.70706E+2 00.00000E+0 00.00000E+0 - -+1.000Cu+2 +1.000SO4-2 = CuSO4 - log_k +2.31 - delta_h +5.102 #kJ/mol -# Enthalpy of formation: -839.338 kJ/mol - -analytic 32.03832E-1 00.00000E+0 -26.64960E+1 00.00000E+0 00.00000E+0 - -+1.000Eu+3 +1.000Acetate- = Eu(Acetate)+2 - log_k +2.90 #12GRI/GAR2 - -analytic 29.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Eu+3 +2.000Acetate- = Eu(Acetate)2+ - log_k +4.80 #12GRI/GAR2 - -analytic 48.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Eu+3 +3.000Acetate- = Eu(Acetate)3 - log_k +5.60 #12GRI/GAR2 - -analytic 56.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Eu+3 +1.000Cit-3 = Eu(Cit) - log_k +8.55 #Analogy with Am - -analytic 85.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Eu+3 +2.000Cit-3 = Eu(Cit)2-3 - log_k +13.90 #Analogy with Am - -analytic 13.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Eu+3 +1.000CO3-2 = Eu(CO3)+ - log_k +7.90 #95SPA/BRU - delta_h +26.150 #kJ/mol -# Enthalpy of formation: -1254.406 kJ/mol - -analytic 12.48128E+0 00.00000E+0 -13.65910E+2 00.00000E+0 00.00000E+0 - -+1.000Eu+3 +2.000CO3-2 = Eu(CO3)2- - log_k +12.90 #95SPA/BRU - -analytic 12.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Eu+3 +3.000CO3-2 = Eu(CO3)3-3 - log_k +14.80 #05VER/VIT2 - -analytic 14.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Eu+3 +1.000Edta-4 = Eu(Edta)- - log_k +19.67 #Analoly with Am(Edta)- - -analytic 19.67000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Eu+3 +1.000H2(PO4)- = Eu(H2PO4)+2 - log_k +2.40 #95SPA/BRU - -analytic 24.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Eu+3 +1.000H+ +1.000Cit-3 = Eu(HCit)+ - log_k +12.86 #Analogy with Am - -analytic 12.86000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Eu+3 +2.000H+ +2.000Cit-3 = Eu(HCit)2- - log_k +23.52 #Analogy with Am - -analytic 23.52000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Eu+3 +1.000H+ +1.000CO3-2 = Eu(HCO3)+2 - log_k +12.43 #95SPA/BRU - -analytic 12.43000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Eu+3 +1.000H+ +1.000Edta-4 = Eu(HEdta) - log_k +21.84 #Analogy with Am(HEdta) - -analytic 21.84000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Eu+3 -1.000H+ +1.000H2(PO4)- = Eu(HPO4)+ - log_k -1.51 #95SPA/BRU - -analytic -15.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Eu+3 -2.000H+ +2.000H2(PO4)- = Eu(HPO4)2- - log_k -4.82 #95SPA/BRU - -analytic -48.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Eu+3 +1.000Malonate-2 = Eu(Malonate)+ - log_k +5.43 #13GRI/CAM - -analytic 54.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Eu+3 +2.000Malonate-2 = Eu(Malonate)2- - log_k +7.78 #13GRI/CAM - -analytic 77.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Eu+3 +1.000NO3- = Eu(NO3)+2 - log_k +1.21 #09RAO/TIA1 (Calculated usig SIT) - -analytic 12.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Eu+3 +1.000Nta-3 = Eu(Nta) - log_k +13.00 #Analogy with Am(Nta)(aq) - -analytic 13.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Eu+3 -1.000H+ +1.000H2O = Eu(OH)+2 - log_k -7.80 #95SPA/BRU - delta_h +51.104 #kJ/mol -# Enthalpy of formation: -840.051 kJ/mol - -analytic 11.53036E-1 00.00000E+0 -26.69348E+2 00.00000E+0 00.00000E+0 - -+1.000Eu+3 -2.000H+ +1.000HGlu- +2.000H2O = Eu(OH)2(HGlu) - log_k -10.97 #Analogy with Pu(OH)2(HIsa)(aq) - -analytic -10.97000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Eu+3 -2.000H+ +1.000HIsa- +2.000H2O = Eu(OH)2(HIsa) - log_k -10.97 #Analogy with Pu(OH)2(HIsa)(aq) - -analytic -10.97000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Eu+3 -2.000H+ +2.000H2O = Eu(OH)2+ - log_k -15.70 #07NEC/ALT2 - delta_h +104.240 #kJ/mol -# Enthalpy of formation: -1072.744 kJ/mol - -analytic 25.62064E-1 00.00000E+0 -54.44834E+2 00.00000E+0 00.00000E+0 - -+1.000Eu+3 -3.000H+ +3.000H2O = Eu(OH)3 - log_k -26.20 #07NEC/ALT2 - delta_h +162.995 #kJ/mol -# Enthalpy of formation: -1299.819 kJ/mol - -analytic 23.55498E-1 00.00000E+0 -85.13822E+2 00.00000E+0 00.00000E+0 - -+1.000Eu+3 -4.000H+ +4.000H2O = Eu(OH)4- - log_k -40.70 #07NEC/ALT2 - delta_h +235.317 #kJ/mol -# Enthalpy of formation: -1513.326 kJ/mol - -analytic 52.57687E-2 00.00000E+0 -12.29146E+3 00.00000E+0 00.00000E+0 - -+1.000Eu+3 +1.000Ox-2 = Eu(Ox)+ - log_k +6.55 #Richard et al. 2011. Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR - -analytic 65.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Eu+3 +2.000Ox-2 = Eu(Ox)2- - log_k +10.93 # Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR - -analytic 10.93000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Eu+3 +3.000Ox-2 = Eu(Ox)3-3 - log_k +12.48 #Richard et al. 2011. Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR - -analytic 12.48000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Eu+3 +1.000Phthalat-2 = Eu(Phthalat)+ - log_k +4.96 #11GRI/COL2 - -analytic 49.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Eu+3 +2.000Phthalat-2 = Eu(Phthalat)2- - log_k +7.34 #11GRI/COL2 - -analytic 73.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Eu+3 -2.000H+ +1.000H2(PO4)- = Eu(PO4) - log_k -7.36 #95SPA/BRU - -analytic -73.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Eu+3 -4.000H+ +2.000H2(PO4)- = Eu(PO4)2-3 - log_k -18.46 #95SPA/BRU - -analytic -18.46000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Eu+3 +1.000SO4-2 = Eu(SO4)+ - log_k +3.50 #95SPA/BRU - delta_h +15.577 #kJ/mol -# Enthalpy of formation: -1499.088 kJ/mol - -analytic 62.28973E-1 00.00000E+0 -81.36434E+1 00.00000E+0 00.00000E+0 - -+1.000Eu+3 +2.000SO4-2 = Eu(SO4)2- - log_k +5.20 #95SPA/BRU - delta_h +23.017 #kJ/mol -# Enthalpy of formation: -2400.987 kJ/mol - -analytic 92.32405E-1 00.00000E+0 -12.02262E+2 00.00000E+0 00.00000E+0 - -+1.000Eu+3 +1.000Succinat-2 = Eu(Succinat)+ - log_k +4.36 #13GRI/CAM - -analytic 43.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Eu+3 +2.000Succinat-2 = Eu(Succinat)2- - log_k +6.50 #13GRI/CAM - -analytic 65.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Eu+3 +1.000Br- = EuBr+2 - log_k +0.25 #95SPA/BRU - delta_h +1.397 #kJ/mol -# Enthalpy of formation: -725.337 kJ/mol - -analytic 49.47439E-2 00.00000E+0 -72.97039E+0 00.00000E+0 00.00000E+0 - -+1.000Eu+3 +2.000Br- = EuBr2+ - log_k -0.09 #95SPA/BRU - delta_h +7.625 #kJ/mol -# Enthalpy of formation: -840.520 kJ/mol - -analytic 12.45843E-1 00.00000E+0 -39.82815E+1 00.00000E+0 00.00000E+0 - -+1.000Eu+3 +1.000Cl- = EuCl+2 - log_k +0.76 #Original data 01LUO/BYR and 04LUO/BYR - delta_h +19.940 #kJ/mol 00YEH -# Enthalpy of formation: -752.465 kJ/mol - -analytic 42.53338E-1 00.00000E+0 -10.41539E+2 00.00000E+0 00.00000E+0 - -+1.000Eu+3 +2.000Cl- = EuCl2+ - log_k -0.05 #95SPA/BRU - delta_h +22.870 #kJ/mol -# Enthalpy of formation: -916.614 kJ/mol - -analytic 39.56652E-1 00.00000E+0 -11.94583E+2 00.00000E+0 00.00000E+0 - -+1.000Eu+3 +1.000F- = EuF+2 - log_k +4.33 #07LUO/BYR - delta_h +8.190 #kJ/mol 04LUO/MIL -# Enthalpy of formation: -932.485 kJ/mol - -analytic 57.64826E-1 00.00000E+0 -42.77935E+1 00.00000E+0 00.00000E+0 - -+1.000Eu+3 +2.000F- = EuF2+ - log_k +6.55 #Original data from 99SCH/BYR and 04LUO/BYR - delta_h +18.580 #kJ/mol 04LUO/MIL -# Enthalpy of formation: -1257.445 kJ/mol - -analytic 98.05076E-1 00.00000E+0 -97.05010E+1 00.00000E+0 00.00000E+0 - -+1.000Eu+3 +3.000F- = EuF3 - log_k +10.60 #95SPA/BRU - delta_h +27.850 #kJ/mol -# Enthalpy of formation: -1583.524 kJ/mol - -analytic 15.47911E+0 00.00000E+0 -14.54707E+2 00.00000E+0 00.00000E+0 - -+1.000Eu+3 -1.000H+ +1.000H4(SiO4) = EuSiO(OH)3+2 - log_k -2.62 #Original data 07THA/SIN and 96JEN/CHO1 - -analytic -26.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+3 +1.000B(OH)4- = Fe(B(OH)4)+2 - log_k +8.58 #80BAS - -analytic 85.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+3 +2.000B(OH)4- = Fe(B(OH)4)2+ - log_k +15.54 #80BAS - -analytic 15.54000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+3 +1.000Cit-3 = Fe(Cit) - log_k +12.65 #95AKR/BOU - -analytic 12.65000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+2 +1.000Cit-3 = Fe(Cit)- - log_k +6.10 #95AKR/BOU - -analytic 61.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+3 -1.000H+ +1.000Cit-3 +1.000H2O = Fe(Cit)(OH)- - log_k +10.33 #95AKR/BOU - -analytic 10.33000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+3 +2.000Cit-3 = Fe(Cit)2-3 - log_k +18.15 #95AKR/BOU - -analytic 18.15000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+2 +2.000CO3-2 = Fe(CO3)2-2 - log_k +7.04 #13LEM/BER - delta_h +58.257 #kJ/mol -# Enthalpy of formation: -1382.499 kJ/mol - -analytic 17.24619E+0 00.00000E+0 -30.42975E+2 00.00000E+0 00.00000E+0 - -+1.000Fe+3 +3.000CO3-2 = Fe(CO3)3-3 - log_k +24.00 #05GRI in 13LEM/BER - -analytic 24.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+3 +1.000Edta-4 = Fe(Edta)- - log_k +27.70 #95AKR/BOU - -analytic 27.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+2 +1.000Edta-4 = Fe(Edta)-2 - log_k +16.02 #95AKR/BOU - -analytic 16.02000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+2 +2.000H+ +1.000Cit-3 = Fe(H2Cit)+ - log_k +13.64 #91DUF/JOH - -analytic 13.64000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+3 +2.000H+ +1.000Cit-3 = Fe(H2Cit)+2 - log_k +14.13 #82NAM/PAL - -analytic 14.13000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+2 +1.000H2(PO4)- = Fe(H2PO4)+ - log_k +2.70 #20LEM/PAL - -analytic 27.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+3 +1.000H2(PO4)- = Fe(H2PO4)+2 - log_k +5.43 #Recalculated from 72NRIa in 20LEM/PAL - -analytic 54.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+3 -1.000H+ +1.000H4(SiO4) = Fe(H3SiO4)+2 - log_k +0.36 #88CHA/NEW - -analytic 36.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+2 +1.000H+ +1.000Cit-3 = Fe(HCit) - log_k +10.02 #95AKR/BOU - -analytic 10.02000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+3 +1.000H+ +2.000Cit-3 = Fe(HCit)(Cit)-2 - log_k +19.30 #95AKR/BOU - -analytic 19.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+3 +1.000H+ +1.000Cit-3 = Fe(HCit)+ - log_k +13.56 #95AKR/BOU - -analytic 13.56000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+3 +2.000H+ +2.000Cit-3 = Fe(HCit)2- - log_k +24.92 #95AKR/BOU - -analytic 24.92000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+3 +1.000H+ +1.000Edta-4 = Fe(HEdta) - log_k +29.20 #95AKR/BOU - -analytic 29.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+2 +1.000H+ +1.000Edta-4 = Fe(HEdta)- - log_k +18.30 #95AKR/BOU - -analytic 18.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+2 +1.000H+ +1.000Nta-3 = Fe(HNta) - log_k +12.30 #95AKR/BOU - -analytic 12.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+3 +1.000H+ +1.000Ox-2 = Fe(HOx)+2 - log_k +9.30 #95AKR/BOU - -analytic 93.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+2 -1.000H+ +1.000H2(PO4)- = Fe(HPO4) - log_k -3.61 #USGS original - -analytic -36.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+2 +1.000HS- = Fe(HS)+ - log_k +4.34 #04CHI - -analytic 43.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+2 +2.000HS- = Fe(HS)2 - log_k +6.45 #04CHI - -analytic 64.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+3 +1.000H+ +1.000SeO3-2 = Fe(HSeO3)+2 - log_k +12.35 #01SEB/POT2 - -analytic 12.35000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+2 +1.000NH3 = Fe(NH3)+2 - log_k +1.30 #82SCH - -analytic 13.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+2 +2.000NH3 = Fe(NH3)2+2 - log_k +2.10 #82SCH - -analytic 21.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+2 +4.000NH3 = Fe(NH3)4+2 - log_k +3.60 #82SCH - -analytic 36.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+3 +1.000NO3- = Fe(NO3)+2 - log_k +0.95 #HATCHES 8.0 1996 - -analytic 95.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+3 +1.000Nta-3 = Fe(Nta) - log_k +18.60 #95AKR/BOU - -analytic 18.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+2 +1.000Nta-3 = Fe(Nta)- - log_k +10.60 #95AKR/BOU - -analytic 10.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+3 +2.000Nta-3 = Fe(Nta)2-3 - log_k +27.00 #95AKR/BOU - -analytic 27.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+2 +2.000Nta-3 = Fe(Nta)2-4 - log_k +13.50 #95AKR/BOU - -analytic 13.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+2 -1.000H+ +1.000Cit-3 +1.000H2O = Fe(OH)(Cit)-2 - log_k -0.86 #91DUF/JOH - -analytic -86.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+3 -1.000H+ +1.000Edta-4 +1.000H2O = Fe(OH)(Edta)-2 - log_k +20.84 #95AKR/BOU - -analytic 20.84000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+2 -1.000H+ +1.000Edta-4 +1.000H2O = Fe(OH)(Edta)-3 - log_k +6.40 #95AKR/BOU - -analytic 64.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+3 -1.000H+ +1.000Nta-3 +1.000H2O = Fe(OH)(Nta)- - log_k +14.60 #95AKR/BOU - -analytic 14.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+2 -1.000H+ +1.000Nta-3 +1.000H2O = Fe(OH)(Nta)-2 - log_k -0.12 #95AKR/BOU - -analytic -12.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+2 -1.000H+ +1.000H2O = Fe(OH)+ - log_k -9.25 #21RIB/BEG - delta_h +40.921 #kJ/mol 21RIB/BEG -# Enthalpy of formation: -335.204 kJ/mol - -analytic -20.80949E-1 00.00000E+0 -21.37453E+2 00.00000E+0 00.00000E+0 - -+1.000Fe+3 -1.000H+ +1.000H2O = Fe(OH)+2 - log_k -2.15 #13LEM/BER - delta_h +38.800 #kJ/mol 13LEM/BER -# Enthalpy of formation: -297.086 kJ/mol - -analytic 46.47468E-1 00.00000E+0 -20.26665E+2 00.00000E+0 00.00000E+0 - -+1.000Fe+2 -2.000H+ +2.000H2O = Fe(OH)2 - log_k -20.84 #21RIB/BEG - delta_h +114.131 #kJ/mol 21RIB/BEG -# Enthalpy of formation: -547.824 kJ/mol - -analytic -84.51071E-2 00.00000E+0 -59.61477E+2 00.00000E+0 00.00000E+0 - -+1.000Fe+3 -2.000H+ +1.000Cit-3 +2.000H2O = Fe(OH)2(Cit)-2 - log_k +2.90 #95AKR/BOU - -analytic 29.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+3 -2.000H+ +1.000Edta-4 +2.000H2O = Fe(OH)2(Edta)-3 - log_k +10.06 #95AKR/BOU - -analytic 10.06000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+2 -2.000H+ +1.000Edta-4 +2.000H2O = Fe(OH)2(Edta)-4 - log_k -4.40 #95AKR/BOU - -analytic -44.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+3 -2.000H+ +1.000Nta-3 +2.000H2O = Fe(OH)2(Nta)-2 - log_k +6.00 #95AKR/BOU - -analytic 60.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+3 -2.000H+ +2.000H2O = Fe(OH)2+ - log_k -4.80 #13LEM/BER - delta_h +71.546 #kJ/mol 76BAE/MES in 98CHI -# Enthalpy of formation: -550.170 kJ/mol - -analytic 77.34321E-1 00.00000E+0 -37.37108E+2 00.00000E+0 00.00000E+0 - -+1.000Fe+3 -3.000H+ +3.000H2O = Fe(OH)3 - log_k -12.56 #95BOU in 04CHI - delta_h +103.764 #kJ/mol 95BOU in 04CHI -# Enthalpy of formation: -803.782 kJ/mol - -analytic 56.18672E-1 00.00000E+0 -54.19971E+2 00.00000E+0 00.00000E+0 - -+1.000Fe+2 -3.000H+ +3.000H2O = Fe(OH)3- - log_k -33.84 #21RIB/BEG - delta_h +162.231 #kJ/mol 21RIB/BEG -# Enthalpy of formation: -785.554 kJ/mol - -analytic -54.18349E-1 00.00000E+0 -84.73915E+2 00.00000E+0 00.00000E+0 - -+1.000Fe+3 -3.000H+ +1.000Edta-4 +3.000H2O = Fe(OH)3(Edta)-4 - log_k -2.24 #51SCH/HEL - -analytic -22.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+3 -4.000H+ +4.000H2O = Fe(OH)4- - log_k -21.60 #76BAE/MES in 04CHI - delta_h +133.471 #kJ/mol 95BOU in 04CHI -# Enthalpy of formation: -1059.905 kJ/mol - -analytic 17.83115E-1 00.00000E+0 -69.71676E+2 00.00000E+0 00.00000E+0 - -+1.000Fe+2 -4.000H+ +4.000H2O = Fe(OH)4-2 - log_k -46.32 #21RIB/BEG from 56GAY/WOO - delta_h +160.750 #kJ/mol -# Enthalpy of formation: -1072.864 kJ/mol - -analytic -18.15781E+0 00.00000E+0 -83.96557E+2 00.00000E+0 00.00000E+0 - -+1.000Fe+3 -1.000H+ +1.000CO3-2 +1.000H2O = Fe(OH)CO3 - log_k +10.70 #05GRI - -analytic 10.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+2 +1.000Ox-2 = Fe(Ox) - log_k +4.10 #95AKR/BOU - -analytic 41.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+3 +1.000Ox-2 = Fe(Ox)+ - log_k +9.53 #95AKR/BOU - -analytic 95.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+3 +2.000Ox-2 = Fe(Ox)2- - log_k +15.75 #95AKR/BOU - -analytic 15.75000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+2 +2.000Ox-2 = Fe(Ox)2-2 - log_k +6.20 #95AKR/BOU - -analytic 62.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+3 +3.000Ox-2 = Fe(Ox)3-3 - log_k +20.20 #95AKR/BOU - -analytic 20.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+2 +3.000Ox-2 = Fe(Ox)3-4 - log_k +5.22 #95AKR/BOU - -analytic 52.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+3 -2.000H+ +1.000H2(PO4)- = Fe(PO4) - log_k +3.44 #Recalculated from 07IUL/CIA in 20LEM/PAL - -analytic 34.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+3 +1.000SeO3-2 = Fe(SeO3)+ - log_k +11.15 #05OLI/NOL - -analytic 11.15000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+2 +1.000SeO4-2 = Fe(SeO4) - log_k +2.71 #01SEB/POT2 - delta_h -12.425 #kJ/mol -# Enthalpy of formation: -706.220 kJ/mol - -analytic 53.32334E-2 00.00000E+0 64.90029E+1 00.00000E+0 00.00000E+0 - -+1.000Fe+2 +1.000SO4-2 = Fe(SO4) - log_k +2.44 #13LEM/BER - delta_h +8.400 #kJ/mol 13LEM/BER -# Enthalpy of formation: -991.235 kJ/mol - -analytic 39.11617E-1 00.00000E+0 -43.87626E+1 00.00000E+0 00.00000E+0 - -+1.000Fe+3 +1.000SO4-2 = Fe(SO4)+ - log_k +4.25 #13LEM/BER - delta_h +26.000 #kJ/mol Suggested but not selected 13LEM/BER -# Enthalpy of formation: -933.396 kJ/mol - -analytic 88.05004E-1 00.00000E+0 -13.58075E+2 00.00000E+0 00.00000E+0 - -+1.000Fe+3 +2.000SO4-2 = Fe(SO4)2- - log_k +6.22 #91PEA/BER in 98CHI - -analytic 62.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+2.000Fe+3 -2.000H+ +2.000Cit-3 +2.000H2O = Fe2(Cit)2(OH)2-2 - log_k +17.00 #95AKR/BOU - -analytic 17.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+2.000Fe+3 -2.000H+ +2.000Edta-4 +2.000H2O = Fe2(OH)2(Edta)2-4 - log_k +40.00 #95AKR/BOU - -analytic 40.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+2.000Fe+3 -2.000H+ +2.000H2O = Fe2(OH)2+4 - log_k -2.82 #13LEM/BER - delta_h +44.000 #kJ/mol 13LEM/BER -# Enthalpy of formation: -627.772 kJ/mol - -analytic 48.88469E-1 00.00000E+0 -22.98280E+2 00.00000E+0 00.00000E+0 - -+3.000Fe+3 -4.000H+ +4.000H2O = Fe3(OH)4+5 - log_k -6.30 #76BAE/MES in 98CHI - delta_h +59.831 #kJ/mol 76BAE/MES -# Enthalpy of formation: -1233.657 kJ/mol - -analytic 41.81941E-1 00.00000E+0 -31.25191E+2 00.00000E+0 00.00000E+0 - -+1.000Fe+3 +1.000Br- = FeBr+2 - log_k +0.70 #88CHA/NEW - -analytic 70.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+3 +2.000Br- = FeBr2+ - log_k +0.90 #96FAL/REA - -analytic 90.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+2 +1.000Cl- = FeCl+ - log_k +1.00 #Suggested in 13LEM/BER - delta_h +21.551 #kJ/mol 13LEM/BER -# Enthalpy of formation: -235.824 kJ/mol - -analytic 47.75573E-1 00.00000E+0 -11.25687E+2 00.00000E+0 00.00000E+0 - -+1.000Fe+3 +1.000Cl- = FeCl+2 - log_k +1.52 #13LEM/BER - delta_h +22.500 #kJ/mol 13LEM/BER -# Enthalpy of formation: -194.636 kJ/mol - -analytic 54.61831E-1 00.00000E+0 -11.75257E+2 00.00000E+0 00.00000E+0 - -+1.000Fe+3 +2.000Cl- = FeCl2+ - log_k +2.22 #13LEM/BER - -analytic 22.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+3 +3.000Cl- = FeCl3 - log_k +1.02 #13LEM/BER - -analytic 10.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+3 +4.000Cl- = FeCl4- - log_k -0.98 #13LEM/BER - -analytic -98.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+2 +1.000CO3-2 = FeCO3 - log_k +5.27 #13LEM/BER - delta_h -3.367 #kJ/mol -# Enthalpy of formation: -768.892 kJ/mol - -analytic 46.80127E-1 00.00000E+0 17.58707E+1 00.00000E+0 00.00000E+0 - -+1.000Fe+3 +1.000CrO4-2 = FeCrO4+ - log_k +7.80 #96BAR/PAL - delta_h +19.100 #kJ/mol 96BAR/PAL -# Enthalpy of formation: -909.956 kJ/mol - -analytic 11.14618E+0 00.00000E+0 -99.76625E+1 00.00000E+0 00.00000E+0 - -+1.000Fe+2 +1.000F- = FeF+ - log_k +1.70 #13LEM/BER - -analytic 17.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+3 +1.000F- = FeF+2 - log_k +6.09 #20LEM/PAL - delta_h +12.800 #kJ/mol 20LEM/PAL -# Enthalpy of formation: -372.606 kJ/mol - -analytic 83.32464E-1 00.00000E+0 -66.85906E+1 00.00000E+0 00.00000E+0 - -+1.000Fe+3 +2.000F- = FeF2+ - log_k +10.41 #Calculated in 20LEM/PAL - delta_h +22.000 #kJ/mol Calculated in 20LEM/PAL -# Enthalpy of formation: -698.756 kJ/mol - -analytic 14.26423E+0 00.00000E+0 -11.49140E+2 00.00000E+0 00.00000E+0 - -+1.000Fe+3 +2.000H+ +1.000Pyrophos-4 = FeH2Pyrophos+ - log_k +26.00 #88CHA/NEW - -analytic 26.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+3 +1.000I- = FeI+2 - log_k +2.10 #96BOU2 - -analytic 21.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Fe+3 +1.000S2O3-2 = FeS2O3+ - log_k +3.90 #82SCH - -analytic 39.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000H+ +1.000Adipate-2 = H(Adipate)- - log_k +5.45 #04MAR/SMI - -analytic 54.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - --2.000H+ +1.000H3(AsO3) = H(AsO3)-2 - log_k -23.62 #79IVA/VOR - -analytic -23.62000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000H+ +1.000AsO4-3 = H(AsO4)-2 - log_k +11.60 - delta_h -18.200 #kJ/mol + -analytic -41.23547E-1 00E+0 -34.3363E+2 00E+0 00E+0 + +Cs+ + Br- = CsBr + log_k 0.1 + delta_h 5.912 #kJ/mol +# Enthalpy of formation: -373.497 kJ/mol + -analytic 11.35738E-1 00E+0 -30.88053E+1 00E+0 00E+0 + +Cs+ + Cl- = CsCl + log_k -0.09 + delta_h 7.514 #kJ/mol +# Enthalpy of formation: -417.566 kJ/mol + -analytic 12.26396E-1 00E+0 -39.24836E+1 00E+0 00E+0 + +Cs+ + F- = CsF + log_k -0.38 + delta_h 2.436 #kJ/mol +# Enthalpy of formation: -590.913 kJ/mol + -analytic 46.76888E-3 00E+0 -12.72411E+1 00E+0 00E+0 + +Cs+ + I- = CsI + log_k 1.05 + delta_h -0.071 #kJ/mol +# Enthalpy of formation: -314.850 kJ/mol + -analytic 10.37561E-1 00E+0 37.08588E-1 00E+0 00E+0 + +Cu+2 + B(OH)4- = Cu(B(OH)4)+ + log_k 7.13 #80BAS + -analytic 71.3E-1 00E+0 00E+0 00E+0 00E+0 + +Cu+2 + 2 B(OH)4- = Cu(B(OH)4)2 + log_k 12.45 #80BAS + -analytic 12.45E+0 00E+0 00E+0 00E+0 00E+0 + +Cu+2 + 3 B(OH)4- = Cu(B(OH)4)3- + log_k 15.17 #80BAS + -analytic 15.17E+0 00E+0 00E+0 00E+0 00E+0 + +Cu+2 + 2 CO3-2 = Cu(CO3)2-2 + log_k 10.3 #07POW/BRO + delta_h 36.616 #kJ/mol +# Enthalpy of formation: -1248.945 kJ/mol + -analytic 16.71485E+0 00E+0 -19.12587E+2 00E+0 00E+0 + +Cu+ + 2 HS- = Cu(HS)2- + log_k 17.18 #99MON/SEW + delta_h -78.863 #kJ/mol +# Enthalpy of formation: -40.875 kJ/mol + -analytic 33.63795E-1 00E+0 41.19301E+2 00E+0 00E+0 + +Cu+2 - H+ + H2O = Cu(OH)+ + log_k -7.97 #97PLY/WAN + delta_h 36 #kJ/mol 76ARE/CAL in 97PLY/WAN +# Enthalpy of formation: -184.930 kJ/mol + -analytic -16.63071E-1 00E+0 -18.80411E+2 00E+0 00E+0 + +Cu+2 - 2 H+ + 2 H2O = Cu(OH)2 + log_k -16.23 #97PLY/WAN + delta_h 92.82 #kJ/mol 76ARE/CAL in 97PLY/WAN +# Enthalpy of formation: -413.940 kJ/mol + -analytic 31.36597E-3 00E+0 -48.48326E+2 00E+0 00E+0 + +Cu+ - 2 H+ + 2 H2O = Cu(OH)2- + log_k -18.2 #11PAL + delta_h 57.672 #kJ/mol +# Enthalpy of formation: -443.399 kJ/mol + -analytic -80.96299E-1 00E+0 -30.12418E+2 00E+0 00E+0 + +Cu+2 - 3 H+ + 3 H2O = Cu(OH)3- + log_k -26.63 #36DOW/JOH in 97PLY/WAN + delta_h 114.482 #kJ/mol +# Enthalpy of formation: -678.107 kJ/mol + -analytic -65.73615E-1 00E+0 -59.79811E+2 00E+0 00E+0 + +Cu+2 - 4 H+ + 4 H2O = Cu(OH)4-2 + log_k -39.73 #36DOW/JOH, 67AKH in 97PLY/WAN + -analytic -39.73E+0 00E+0 00E+0 00E+0 00E+0 + +Cu+2 + SeO4-2 = Cu(SeO4) + log_k 2.2 #Upper value suggested in 05OLI/NOL + -analytic 22E-1 00E+0 00E+0 00E+0 00E+0 + +2 Cu+2 - H+ + H2O = Cu2(OH)+3 + log_k -6.71 #97PLY/WAN + delta_h 46.1 #kJ/mol 97ROB/STE +# Enthalpy of formation: -109.930 kJ/mol + -analytic 13.66373E-1 00E+0 -24.07971E+2 00E+0 00E+0 + +2 Cu+2 - 2 H+ + 2 H2O = Cu2(OH)2+2 + log_k -10.55 #97PLY/WAN + delta_h 75.4 #kJ/mol 97PLY/WAN +# Enthalpy of formation: -366.460 kJ/mol + -analytic 26.59513E-1 00E+0 -39.38416E+2 00E+0 00E+0 + +2 Cu+ + 4 Cl- = Cu2Cl4-2 + log_k 10.55 #80FRIN in 00PUI/TAX + delta_h -54.86 #kJ/mol 00PUI/TAX +# Enthalpy of formation: -582.002 kJ/mol + -analytic 93.89406E-2 00E+0 28.65537E+2 00E+0 00E+0 + +2 Cu+ - H+ + 3 HS- = Cu2S(HS)2-2 + log_k 29.87 #99MON/SEW + delta_h -314.862 #kJ/mol +# Enthalpy of formation: -222.586 kJ/mol + -analytic -25.29145E+0 00E+0 16.44639E+3 00E+0 00E+0 + +3 Cu+2 - 4 H+ + 4 H2O = Cu3(OH)4+2 + log_k -20.94 #76ARE/CAL in 97PLY/WAN + delta_h 110 #kJ/mol 76ARE/CAL in 97PLY/WAN +# Enthalpy of formation: -838.620 kJ/mol + -analytic -16.68827E-1 00E+0 -57.457E+2 00E+0 00E+0 + +3 Cu+ + 6 Cl- = Cu3Cl6-3 + log_k 15.99 #80FRI in 00PUI/TAX + delta_h 124.51 #kJ/mol 00PUI/TAX +# Enthalpy of formation: -666.203 kJ/mol + -analytic 37.80322E+0 00E+0 -65.0361E+2 00E+0 00E+0 + +Cu+ + Cl- = CuCl + log_k 3.3 #98XIA/GAM + delta_h 3.763 #kJ/mol +# Enthalpy of formation: -92.728 kJ/mol + -analytic 39.59249E-1 00E+0 -19.65552E+1 00E+0 00E+0 + +Cu+2 + Cl- = CuCl+ + log_k 0.64 #97WAN/ZHA + delta_h 8.7 #kJ/mol 97WAN/ZHA +# Enthalpy of formation: -93.480 kJ/mol + -analytic 21.64175E-1 00E+0 -45.44326E+1 00E+0 00E+0 + +Cu+2 + 2 Cl- = CuCl2 + log_k 0.6 #97WAN/ZHA + delta_h 23 #kJ/mol 97WAN/ZHA +# Enthalpy of formation: -246.260 kJ/mol + -analytic 46.29427E-1 00E+0 -12.01374E+2 00E+0 00E+0 + +Cu+ + 2 Cl- = CuCl2- + log_k 5.68 #97WAN/ZHA + delta_h -14.25 #kJ/mol 84FRI in 97WAN/ZHA +# Enthalpy of formation: -277.821 kJ/mol + -analytic 31.83507E-1 00E+0 74.43293E+1 00E+0 00E+0 + +Cu+2 + 3 Cl- = CuCl3- + log_k -1.28 #97WAN/ZHA + delta_h 22.2 #kJ/mol 97WAN/ZHA +# Enthalpy of formation: -414.140 kJ/mol + -analytic 26.09273E-1 00E+0 -11.59587E+2 00E+0 00E+0 + +Cu+ + 3 Cl- = CuCl3-2 + log_k 5.03 #97WAN/ZHA + delta_h -27.33 #kJ/mol 97WAN/ZHA +# Enthalpy of formation: -457.981 kJ/mol + -analytic 24.19895E-2 00E+0 14.27545E+2 00E+0 00E+0 + +Cu+2 + 4 Cl- = CuCl4-2 + log_k -3.98 #97WAN/ZHA + delta_h 28 #kJ/mol 97WAN/ZHA +# Enthalpy of formation: -575.420 kJ/mol + -analytic 92.53894E-2 00E+0 -14.62542E+2 00E+0 00E+0 + +Cu+2 + CO3-2 = CuCO3 + log_k 6.75 #07POW/BRO + delta_h 10.4 #kJ/mol 89SOL/BYR +# Enthalpy of formation: -599.930 kJ/mol + -analytic 85.72002E-1 00E+0 -54.32298E+1 00E+0 00E+0 + +Cu+2 + H+ + CO3-2 = CuHCO3+ + log_k 12.17 #07POW/BRO + delta_h -5.841 #kJ/mol +# Enthalpy of formation: -616.172 kJ/mol + -analytic 11.1467E+0 00E+0 30.50967E+1 00E+0 00E+0 + +Cu+ + HS- = CuHS + log_k 13 #99MON/SEW + delta_h -44.866 #kJ/mol +# Enthalpy of formation: +9.422 kJ/mol + -analytic 51.39814E-1 00E+0 23.43514E+2 00E+0 00E+0 + +Cu+ - H+ + H2O = CuOH + log_k -7.68 #11PAL + -analytic -76.8E-1 00E+0 00E+0 00E+0 00E+0 + +Cu+ + S2O3-2 = CuS2O3- + log_k 10.13 + delta_h -51.13 #kJ/mol +# Enthalpy of formation: -632.828 kJ/mol + -analytic 11.72409E-1 00E+0 26.70706E+2 00E+0 00E+0 + +Cu+2 + SO4-2 = CuSO4 + log_k 2.31 + delta_h 5.102 #kJ/mol +# Enthalpy of formation: -839.338 kJ/mol + -analytic 32.03832E-1 00E+0 -26.6496E+1 00E+0 00E+0 + +Eu+3 + Acetate- = Eu(Acetate)+2 + log_k 2.9 #12GRI/GAR2 + -analytic 29E-1 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + 2 Acetate- = Eu(Acetate)2+ + log_k 4.8 #12GRI/GAR2 + -analytic 48E-1 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + 3 Acetate- = Eu(Acetate)3 + log_k 5.6 #12GRI/GAR2 + -analytic 56E-1 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + Cit-3 = Eu(Cit) + log_k 8.55 #Analogy with Am + -analytic 85.5E-1 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + 2 Cit-3 = Eu(Cit)2-3 + log_k 13.9 #Analogy with Am + -analytic 13.9E+0 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + CO3-2 = Eu(CO3)+ + log_k 7.9 #95SPA/BRU + delta_h 26.15 #kJ/mol +# Enthalpy of formation: -1254.406 kJ/mol + -analytic 12.48128E+0 00E+0 -13.6591E+2 00E+0 00E+0 + +Eu+3 + 2 CO3-2 = Eu(CO3)2- + log_k 12.9 #95SPA/BRU + -analytic 12.9E+0 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + 3 CO3-2 = Eu(CO3)3-3 + log_k 14.8 #05VER/VIT2 + -analytic 14.8E+0 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + Edta-4 = Eu(Edta)- + log_k 19.67 #Analoly with Am(Edta)- + -analytic 19.67E+0 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + H2(PO4)- = Eu(H2PO4)+2 + log_k 2.4 #95SPA/BRU + -analytic 24E-1 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + H+ + Cit-3 = Eu(HCit)+ + log_k 12.86 #Analogy with Am + -analytic 12.86E+0 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + 2 H+ + 2 Cit-3 = Eu(HCit)2- + log_k 23.52 #Analogy with Am + -analytic 23.52E+0 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + H+ + CO3-2 = Eu(HCO3)+2 + log_k 12.43 #95SPA/BRU + -analytic 12.43E+0 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + H+ + Edta-4 = Eu(HEdta) + log_k 21.84 #Analogy with Am(HEdta) + -analytic 21.84E+0 00E+0 00E+0 00E+0 00E+0 + +Eu+3 - H+ + H2(PO4)- = Eu(HPO4)+ + log_k -1.51 #95SPA/BRU + -analytic -15.1E-1 00E+0 00E+0 00E+0 00E+0 + +Eu+3 - 2 H+ + 2 H2(PO4)- = Eu(HPO4)2- + log_k -4.82 #95SPA/BRU + -analytic -48.2E-1 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + Malonate-2 = Eu(Malonate)+ + log_k 5.43 #13GRI/CAM + -analytic 54.3E-1 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + 2 Malonate-2 = Eu(Malonate)2- + log_k 7.78 #13GRI/CAM + -analytic 77.8E-1 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + NO3- = Eu(NO3)+2 + log_k 1.21 #09RAO/TIA1 (Calculated usig SIT) + -analytic 12.1E-1 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + Nta-3 = Eu(Nta) + log_k 13 #Analogy with Am(Nta)(aq) + -analytic 13E+0 00E+0 00E+0 00E+0 00E+0 + +Eu+3 - H+ + H2O = Eu(OH)+2 + log_k -7.8 #95SPA/BRU + delta_h 51.104 #kJ/mol +# Enthalpy of formation: -840.051 kJ/mol + -analytic 11.53036E-1 00E+0 -26.69348E+2 00E+0 00E+0 + +Eu+3 - 2 H+ + HGlu- + 2 H2O = Eu(OH)2(HGlu) + log_k -10.97 #Analogy with Pu(OH)2(HIsa)(aq) + -analytic -10.97E+0 00E+0 00E+0 00E+0 00E+0 + +Eu+3 - 2 H+ + HIsa- + 2 H2O = Eu(OH)2(HIsa) + log_k -10.97 #Analogy with Pu(OH)2(HIsa)(aq) + -analytic -10.97E+0 00E+0 00E+0 00E+0 00E+0 + +Eu+3 - 2 H+ + 2 H2O = Eu(OH)2+ + log_k -15.7 #07NEC/ALT2 + delta_h 104.24 #kJ/mol +# Enthalpy of formation: -1072.744 kJ/mol + -analytic 25.62064E-1 00E+0 -54.44834E+2 00E+0 00E+0 + +Eu+3 - 3 H+ + 3 H2O = Eu(OH)3 + log_k -26.2 #07NEC/ALT2 + delta_h 162.995 #kJ/mol +# Enthalpy of formation: -1299.819 kJ/mol + -analytic 23.55498E-1 00E+0 -85.13822E+2 00E+0 00E+0 + +Eu+3 - 4 H+ + 4 H2O = Eu(OH)4- + log_k -40.7 #07NEC/ALT2 + delta_h 235.317 #kJ/mol +# Enthalpy of formation: -1513.326 kJ/mol + -analytic 52.57687E-2 00E+0 -12.29146E+3 00E+0 00E+0 + +Eu+3 + Ox-2 = Eu(Ox)+ + log_k +6.55 #Richard et al. 2011 Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR + -analytic 65.5E-1 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + 2 Ox-2 = Eu(Ox)2- + log_k +10.93 # Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR + -analytic 10.93E+0 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + 3 Ox-2 = Eu(Ox)3-3 + log_k +12.48 #Richard et al. 2011 Extrapolation to I=0 from various data, specially using the constant reported in 01SCH/BYR + -analytic 12.48E+0 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + Phthalat-2 = Eu(Phthalat)+ + log_k 4.96 #11GRI/COL2 + -analytic 49.6E-1 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + 2 Phthalat-2 = Eu(Phthalat)2- + log_k 7.34 #11GRI/COL2 + -analytic 73.4E-1 00E+0 00E+0 00E+0 00E+0 + +Eu+3 - 2 H+ + H2(PO4)- = Eu(PO4) + log_k -7.36 #95SPA/BRU + -analytic -73.6E-1 00E+0 00E+0 00E+0 00E+0 + +Eu+3 - 4 H+ + 2 H2(PO4)- = Eu(PO4)2-3 + log_k -18.46 #95SPA/BRU + -analytic -18.46E+0 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + SO4-2 = Eu(SO4)+ + log_k 3.5 #95SPA/BRU + delta_h 15.577 #kJ/mol +# Enthalpy of formation: -1499.088 kJ/mol + -analytic 62.28973E-1 00E+0 -81.36434E+1 00E+0 00E+0 + +Eu+3 + 2 SO4-2 = Eu(SO4)2- + log_k 5.2 #95SPA/BRU + delta_h 23.017 #kJ/mol +# Enthalpy of formation: -2400.987 kJ/mol + -analytic 92.32405E-1 00E+0 -12.02262E+2 00E+0 00E+0 + +Eu+3 + Succinat-2 = Eu(Succinat)+ + log_k 4.36 #13GRI/CAM + -analytic 43.6E-1 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + 2 Succinat-2 = Eu(Succinat)2- + log_k 6.5 #13GRI/CAM + -analytic 65E-1 00E+0 00E+0 00E+0 00E+0 + +Eu+3 + Br- = EuBr+2 + log_k 0.25 #95SPA/BRU + delta_h 1.397 #kJ/mol +# Enthalpy of formation: -725.337 kJ/mol + -analytic 49.47439E-2 00E+0 -72.97039E+0 00E+0 00E+0 + +Eu+3 + 2 Br- = EuBr2+ + log_k -0.09 #95SPA/BRU + delta_h 7.625 #kJ/mol +# Enthalpy of formation: -840.520 kJ/mol + -analytic 12.45843E-1 00E+0 -39.82815E+1 00E+0 00E+0 + +Eu+3 + Cl- = EuCl+2 + log_k 0.76 #Original data 01LUO/BYR and 04LUO/BYR + delta_h 19.94 #kJ/mol 00YEH +# Enthalpy of formation: -752.465 kJ/mol + -analytic 42.53338E-1 00E+0 -10.41539E+2 00E+0 00E+0 + +Eu+3 + 2 Cl- = EuCl2+ + log_k -0.05 #95SPA/BRU + delta_h 22.87 #kJ/mol +# Enthalpy of formation: -916.614 kJ/mol + -analytic 39.56652E-1 00E+0 -11.94583E+2 00E+0 00E+0 + +Eu+3 + F- = EuF+2 + log_k 4.33 #07LUO/BYR + delta_h 8.19 #kJ/mol 04LUO/MIL +# Enthalpy of formation: -932.485 kJ/mol + -analytic 57.64826E-1 00E+0 -42.77935E+1 00E+0 00E+0 + +Eu+3 + 2 F- = EuF2+ + log_k 6.55 #Original data from 99SCH/BYR and 04LUO/BYR + delta_h 18.58 #kJ/mol 04LUO/MIL +# Enthalpy of formation: -1257.445 kJ/mol + -analytic 98.05076E-1 00E+0 -97.0501E+1 00E+0 00E+0 + +Eu+3 + 3 F- = EuF3 + log_k 10.6 #95SPA/BRU + delta_h 27.85 #kJ/mol +# Enthalpy of formation: -1583.524 kJ/mol + -analytic 15.47911E+0 00E+0 -14.54707E+2 00E+0 00E+0 + +Eu+3 - H+ + H4(SiO4) = EuSiO(OH)3+2 + log_k -2.62 #Original data 07THA/SIN and 96JEN/CHO1 + -analytic -26.2E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + B(OH)4- = Fe(B(OH)4)+2 + log_k 8.58 #80BAS + -analytic 85.8E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + 2 B(OH)4- = Fe(B(OH)4)2+ + log_k 15.54 #80BAS + -analytic 15.54E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + Cit-3 = Fe(Cit) + log_k 12.65 #95AKR/BOU + -analytic 12.65E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + Cit-3 = Fe(Cit)- + log_k 6.1 #95AKR/BOU + -analytic 61E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 - H+ + Cit-3 + H2O = Fe(Cit)(OH)- + log_k 10.33 #95AKR/BOU + -analytic 10.33E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + 2 Cit-3 = Fe(Cit)2-3 + log_k 18.15 #95AKR/BOU + -analytic 18.15E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + 2 CO3-2 = Fe(CO3)2-2 + log_k 7.04 #13LEM/BER + delta_h 58.257 #kJ/mol +# Enthalpy of formation: -1382.499 kJ/mol + -analytic 17.24619E+0 00E+0 -30.42975E+2 00E+0 00E+0 + +Fe+3 + 3 CO3-2 = Fe(CO3)3-3 + log_k 24 #05GRI in 13LEM/BER + -analytic 24E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + Edta-4 = Fe(Edta)- + log_k 27.7 #95AKR/BOU + -analytic 27.7E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + Edta-4 = Fe(Edta)-2 + log_k 16.02 #95AKR/BOU + -analytic 16.02E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + 2 H+ + Cit-3 = Fe(H2Cit)+ + log_k 13.64 #91DUF/JOH + -analytic 13.64E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + 2 H+ + Cit-3 = Fe(H2Cit)+2 + log_k 14.13 #82NAM/PAL + -analytic 14.13E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + H2(PO4)- = Fe(H2PO4)+ + log_k 2.7 #20LEM/PAL + -analytic 27E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + H2(PO4)- = Fe(H2PO4)+2 + log_k 5.43 #Recalculated from 72NRIa in 20LEM/PAL + -analytic 54.3E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 - H+ + H4(SiO4) = Fe(H3SiO4)+2 + log_k 0.36 #88CHA/NEW + -analytic 36E-2 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + H+ + Cit-3 = Fe(HCit) + log_k 10.02 #95AKR/BOU + -analytic 10.02E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + H+ + 2 Cit-3 = Fe(HCit)(Cit)-2 + log_k 19.3 #95AKR/BOU + -analytic 19.3E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + H+ + Cit-3 = Fe(HCit)+ + log_k 13.56 #95AKR/BOU + -analytic 13.56E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + 2 H+ + 2 Cit-3 = Fe(HCit)2- + log_k 24.92 #95AKR/BOU + -analytic 24.92E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + H+ + Edta-4 = Fe(HEdta) + log_k 29.2 #95AKR/BOU + -analytic 29.2E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + H+ + Edta-4 = Fe(HEdta)- + log_k 18.3 #95AKR/BOU + -analytic 18.3E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + H+ + Nta-3 = Fe(HNta) + log_k 12.3 #95AKR/BOU + -analytic 12.3E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + H+ + Ox-2 = Fe(HOx)+2 + log_k 9.3 #95AKR/BOU + -analytic 93E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+2 - H+ + H2(PO4)- = Fe(HPO4) + log_k -3.61 #USGS original + -analytic -36.1E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + HS- = Fe(HS)+ + log_k 4.34 #04CHI + -analytic 43.4E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + 2 HS- = Fe(HS)2 + log_k 6.45 #04CHI + -analytic 64.5E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + H+ + SeO3-2 = Fe(HSeO3)+2 + log_k 12.35 #01SEB/POT2 + -analytic 12.35E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + NH3 = Fe(NH3)+2 + log_k 1.3 #82SCH + -analytic 13E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + 2 NH3 = Fe(NH3)2+2 + log_k 2.1 #82SCH + -analytic 21E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + 4 NH3 = Fe(NH3)4+2 + log_k 3.6 #82SCH + -analytic 36E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + NO3- = Fe(NO3)+2 + log_k 0.95 #HATCHES 8 1996 + -analytic 95E-2 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + Nta-3 = Fe(Nta) + log_k 18.6 #95AKR/BOU + -analytic 18.6E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + Nta-3 = Fe(Nta)- + log_k 10.6 #95AKR/BOU + -analytic 10.6E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + 2 Nta-3 = Fe(Nta)2-3 + log_k 27 #95AKR/BOU + -analytic 27E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + 2 Nta-3 = Fe(Nta)2-4 + log_k 13.5 #95AKR/BOU + -analytic 13.5E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+2 - H+ + Cit-3 + H2O = Fe(OH)(Cit)-2 + log_k -0.86 #91DUF/JOH + -analytic -86E-2 00E+0 00E+0 00E+0 00E+0 + +Fe+3 - H+ + Edta-4 + H2O = Fe(OH)(Edta)-2 + log_k 20.84 #95AKR/BOU + -analytic 20.84E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+2 - H+ + Edta-4 + H2O = Fe(OH)(Edta)-3 + log_k 6.4 #95AKR/BOU + -analytic 64E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 - H+ + Nta-3 + H2O = Fe(OH)(Nta)- + log_k 14.6 #95AKR/BOU + -analytic 14.6E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+2 - H+ + Nta-3 + H2O = Fe(OH)(Nta)-2 + log_k -0.12 #95AKR/BOU + -analytic -12E-2 00E+0 00E+0 00E+0 00E+0 + +Fe+2 - H+ + H2O = Fe(OH)+ + log_k -9.25 #21RIB/BEG + delta_h 40.921 #kJ/mol 21RIB/BEG +# Enthalpy of formation: -335.204 kJ/mol + -analytic -20.80949E-1 00E+0 -21.37453E+2 00E+0 00E+0 + +Fe+3 - H+ + H2O = Fe(OH)+2 + log_k -2.15 #13LEM/BER + delta_h 38.8 #kJ/mol 13LEM/BER +# Enthalpy of formation: -297.086 kJ/mol + -analytic 46.47468E-1 00E+0 -20.26665E+2 00E+0 00E+0 + +Fe+2 - 2 H+ + 2 H2O = Fe(OH)2 + log_k -20.84 #21RIB/BEG + delta_h 114.131 #kJ/mol 21RIB/BEG +# Enthalpy of formation: -547.824 kJ/mol + -analytic -84.51071E-2 00E+0 -59.61477E+2 00E+0 00E+0 + +Fe+3 - 2 H+ + Cit-3 + 2 H2O = Fe(OH)2(Cit)-2 + log_k 2.9 #95AKR/BOU + -analytic 29E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 - 2 H+ + Edta-4 + 2 H2O = Fe(OH)2(Edta)-3 + log_k 10.06 #95AKR/BOU + -analytic 10.06E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+2 - 2 H+ + Edta-4 + 2 H2O = Fe(OH)2(Edta)-4 + log_k -4.4 #95AKR/BOU + -analytic -44E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 - 2 H+ + Nta-3 + 2 H2O = Fe(OH)2(Nta)-2 + log_k 6 #95AKR/BOU + -analytic 60E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 - 2 H+ + 2 H2O = Fe(OH)2+ + log_k -4.8 #13LEM/BER + delta_h 71.546 #kJ/mol 76BAE/MES in 98CHI +# Enthalpy of formation: -550.170 kJ/mol + -analytic 77.34321E-1 00E+0 -37.37108E+2 00E+0 00E+0 + +Fe+3 - 3 H+ + 3 H2O = Fe(OH)3 + log_k -12.56 #95BOU in 04CHI + delta_h 103.764 #kJ/mol 95BOU in 04CHI +# Enthalpy of formation: -803.782 kJ/mol + -analytic 56.18672E-1 00E+0 -54.19971E+2 00E+0 00E+0 + +Fe+2 - 3 H+ + 3 H2O = Fe(OH)3- + log_k -33.84 #21RIB/BEG + delta_h 162.231 #kJ/mol 21RIB/BEG +# Enthalpy of formation: -785.554 kJ/mol + -analytic -54.18349E-1 00E+0 -84.73915E+2 00E+0 00E+0 + +Fe+3 - 3 H+ + Edta-4 + 3 H2O = Fe(OH)3(Edta)-4 + log_k -2.24 #51SCH/HEL + -analytic -22.4E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 - 4 H+ + 4 H2O = Fe(OH)4- + log_k -21.6 #76BAE/MES in 04CHI + delta_h 133.471 #kJ/mol 95BOU in 04CHI +# Enthalpy of formation: -1059.905 kJ/mol + -analytic 17.83115E-1 00E+0 -69.71676E+2 00E+0 00E+0 + +Fe+2 - 4 H+ + 4 H2O = Fe(OH)4-2 + log_k -46.32 #21RIB/BEG from 56GAY/WOO + delta_h 160.75 #kJ/mol +# Enthalpy of formation: -1072.864 kJ/mol + -analytic -18.15781E+0 00E+0 -83.96557E+2 00E+0 00E+0 + +Fe+3 - H+ + CO3-2 + H2O = Fe(OH)CO3 + log_k 10.7 #05GRI + -analytic 10.7E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + Ox-2 = Fe(Ox) + log_k 4.1 #95AKR/BOU + -analytic 41E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + Ox-2 = Fe(Ox)+ + log_k 9.53 #95AKR/BOU + -analytic 95.3E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + 2 Ox-2 = Fe(Ox)2- + log_k 15.75 #95AKR/BOU + -analytic 15.75E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + 2 Ox-2 = Fe(Ox)2-2 + log_k 6.2 #95AKR/BOU + -analytic 62E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + 3 Ox-2 = Fe(Ox)3-3 + log_k 20.2 #95AKR/BOU + -analytic 20.2E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + 3 Ox-2 = Fe(Ox)3-4 + log_k 5.22 #95AKR/BOU + -analytic 52.2E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 - 2 H+ + H2(PO4)- = Fe(PO4) + log_k 3.44 #Recalculated from 07IUL/CIA in 20LEM/PAL + -analytic 34.4E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + SeO3-2 = Fe(SeO3)+ + log_k 11.15 #05OLI/NOL + -analytic 11.15E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + SeO4-2 = Fe(SeO4) + log_k 2.71 #01SEB/POT2 + delta_h -12.425 #kJ/mol +# Enthalpy of formation: -706.220 kJ/mol + -analytic 53.32334E-2 00E+0 64.90029E+1 00E+0 00E+0 + +Fe+2 + SO4-2 = Fe(SO4) + log_k 2.44 #13LEM/BER + delta_h 8.4 #kJ/mol 13LEM/BER +# Enthalpy of formation: -991.235 kJ/mol + -analytic 39.11617E-1 00E+0 -43.87626E+1 00E+0 00E+0 + +Fe+3 + SO4-2 = Fe(SO4)+ + log_k 4.25 #13LEM/BER + delta_h 26 #kJ/mol Suggested but not selected 13LEM/BER +# Enthalpy of formation: -933.396 kJ/mol + -analytic 88.05004E-1 00E+0 -13.58075E+2 00E+0 00E+0 + +Fe+3 + 2 SO4-2 = Fe(SO4)2- + log_k 6.22 #91PEA/BER in 98CHI + -analytic 62.2E-1 00E+0 00E+0 00E+0 00E+0 + +2 Fe+3 - 2 H+ + 2 Cit-3 + 2 H2O = Fe2(Cit)2(OH)2-2 + log_k 17 #95AKR/BOU + -analytic 17E+0 00E+0 00E+0 00E+0 00E+0 + +2 Fe+3 - 2 H+ + 2 Edta-4 + 2 H2O = Fe2(OH)2(Edta)2-4 + log_k 40 #95AKR/BOU + -analytic 40E+0 00E+0 00E+0 00E+0 00E+0 + +2 Fe+3 - 2 H+ + 2 H2O = Fe2(OH)2+4 + log_k -2.82 #13LEM/BER + delta_h 44 #kJ/mol 13LEM/BER +# Enthalpy of formation: -627.772 kJ/mol + -analytic 48.88469E-1 00E+0 -22.9828E+2 00E+0 00E+0 + +3 Fe+3 - 4 H+ + 4 H2O = Fe3(OH)4+5 + log_k -6.3 #76BAE/MES in 98CHI + delta_h 59.831 #kJ/mol 76BAE/MES +# Enthalpy of formation: -1233.657 kJ/mol + -analytic 41.81941E-1 00E+0 -31.25191E+2 00E+0 00E+0 + +Fe+3 + Br- = FeBr+2 + log_k 0.7 #88CHA/NEW + -analytic 70E-2 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + 2 Br- = FeBr2+ + log_k 0.9 #96FAL/REA + -analytic 90E-2 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + Cl- = FeCl+ + log_k 1 #Suggested in 13LEM/BER + delta_h 21.551 #kJ/mol 13LEM/BER +# Enthalpy of formation: -235.824 kJ/mol + -analytic 47.75573E-1 00E+0 -11.25687E+2 00E+0 00E+0 + +Fe+3 + Cl- = FeCl+2 + log_k 1.52 #13LEM/BER + delta_h 22.5 #kJ/mol 13LEM/BER +# Enthalpy of formation: -194.636 kJ/mol + -analytic 54.61831E-1 00E+0 -11.75257E+2 00E+0 00E+0 + +Fe+3 + 2 Cl- = FeCl2+ + log_k 2.22 #13LEM/BER + -analytic 22.2E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + 3 Cl- = FeCl3 + log_k 1.02 #13LEM/BER + -analytic 10.2E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + 4 Cl- = FeCl4- + log_k -0.98 #13LEM/BER + -analytic -98E-2 00E+0 00E+0 00E+0 00E+0 + +Fe+2 + CO3-2 = FeCO3 + log_k 5.27 #13LEM/BER + delta_h -3.367 #kJ/mol +# Enthalpy of formation: -768.892 kJ/mol + -analytic 46.80127E-1 00E+0 17.58707E+1 00E+0 00E+0 + +Fe+3 + CrO4-2 = FeCrO4+ + log_k 7.8 #96BAR/PAL + delta_h 19.1 #kJ/mol 96BAR/PAL +# Enthalpy of formation: -909.956 kJ/mol + -analytic 11.14618E+0 00E+0 -99.76625E+1 00E+0 00E+0 + +Fe+2 + F- = FeF+ + log_k 1.7 #13LEM/BER + -analytic 17E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + F- = FeF+2 + log_k 6.09 #20LEM/PAL + delta_h 12.8 #kJ/mol 20LEM/PAL +# Enthalpy of formation: -372.606 kJ/mol + -analytic 83.32464E-1 00E+0 -66.85906E+1 00E+0 00E+0 + +Fe+3 + 2 F- = FeF2+ + log_k 10.41 #Calculated in 20LEM/PAL + delta_h 22 #kJ/mol Calculated in 20LEM/PAL +# Enthalpy of formation: -698.756 kJ/mol + -analytic 14.26423E+0 00E+0 -11.4914E+2 00E+0 00E+0 + +Fe+3 + 2 H+ + Pyrophos-4 = FeH2Pyrophos+ + log_k 26 #88CHA/NEW + -analytic 26E+0 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + I- = FeI+2 + log_k 2.1 #96BOU2 + -analytic 21E-1 00E+0 00E+0 00E+0 00E+0 + +Fe+3 + S2O3-2 = FeS2O3+ + log_k 3.9 #82SCH + -analytic 39E-1 00E+0 00E+0 00E+0 00E+0 + +H+ + Adipate-2 = H(Adipate)- + log_k 5.45 #04MAR/SMI + -analytic 54.5E-1 00E+0 00E+0 00E+0 00E+0 + +- 2 H+ + H3(AsO3) = H(AsO3)-2 + log_k -23.62 #79IVA/VOR + -analytic -23.62E+0 00E+0 00E+0 00E+0 00E+0 + +H+ + AsO4-3 = H(AsO4)-2 + log_k 11.6 + delta_h -18.2 #kJ/mol # Enthalpy of formation: -906.340 kJ/mol 09RAN/FUG - -analytic 84.11497E-1 00.00000E+0 95.06522E+1 00.00000E+0 00.00000E+0 + -analytic 84.11497E-1 00E+0 95.06522E+1 00E+0 00E+0 -+1.000H+ +1.000Cit-3 = H(Cit)-2 - log_k +6.36 #05HUM/AND - delta_h +3.300 #kJ/mol 05HUM/AND -# Enthalpy of formation: -1516.620 kJ/mol - -analytic 69.38135E-1 00.00000E+0 -17.23710E+1 00.00000E+0 00.00000E+0 +H+ + Cit-3 = H(Cit)-2 + log_k 6.36 #05HUM/AND + delta_h 3.3 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1516.620 kJ/mol + -analytic 69.38135E-1 00E+0 -17.2371E+1 00E+0 00E+0 -+1.000H+ +1.000Edta-4 = H(Edta)-3 - log_k +11.24 #05HUM/AND - delta_h -19.800 #kJ/mol 05HUM/AND -# Enthalpy of formation: -1724.600 kJ/mol - -analytic 77.71189E-1 00.00000E+0 10.34226E+2 00.00000E+0 00.00000E+0 +H+ + Edta-4 = H(Edta)-3 + log_k 11.24 #05HUM/AND + delta_h -19.8 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1724.600 kJ/mol + -analytic 77.71189E-1 00E+0 10.34226E+2 00E+0 00E+0 -+1.000H+ +1.000Malonate-2 = H(Malonate)- - log_k +5.71 #13GRI/CAM - -analytic 57.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +H+ + Malonate-2 = H(Malonate)- + log_k 5.71 #13GRI/CAM + -analytic 57.1E-1 00E+0 00E+0 00E+0 00E+0 -+1.000H+ +1.000Nta-3 = H(Nta)-2 - log_k +10.28 #95AKR/BOU - -analytic 10.28000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +H+ + Nta-3 = H(Nta)-2 + log_k 10.28 #95AKR/BOU + -analytic 10.28E+0 00E+0 00E+0 00E+0 00E+0 -+1.000H+ +1.000Ox-2 = H(Ox)- - log_k +4.25 #05HUM/AND - delta_h +7.300 #kJ/mol 05HUM/AND -# Enthalpy of formation: -823.360 kJ/mol - -analytic 55.28905E-1 00.00000E+0 -38.13056E+1 00.00000E+0 00.00000E+0 +H+ + Ox-2 = H(Ox)- + log_k 4.25 #05HUM/AND + delta_h 7.3 #kJ/mol 05HUM/AND +# Enthalpy of formation: -823.360 kJ/mol + -analytic 55.28905E-1 00E+0 -38.13056E+1 00E+0 00E+0 -+1.000H+ +1.000Pyrophos-4 = H(Pyrophos)-3 - log_k +9.40 #92GRE/FUG - -analytic 94.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +H+ + Pyrophos-4 = H(Pyrophos)-3 + log_k 9.4 #92GRE/FUG + -analytic 94E-1 00E+0 00E+0 00E+0 00E+0 -+1.000H+ +1.000S2O3-2 = H(S2O3)- - log_k +1.72 #04CHI - delta_h +8.253 #kJ/mol -# Enthalpy of formation: -644.033 kJ/mol - -analytic 31.65864E-1 00.00000E+0 -43.10842E+1 00.00000E+0 00.00000E+0 +H+ + S2O3-2 = H(S2O3)- + log_k 1.72 #04CHI + delta_h 8.253 #kJ/mol +# Enthalpy of formation: -644.033 kJ/mol + -analytic 31.65864E-1 00E+0 -43.10842E+1 00E+0 00E+0 -+1.000H+ +1.000SeO3-2 = H(SeO3)- - log_k +8.36 #05OLI/NOL - delta_h -5.170 #kJ/mol +H+ + SeO3-2 = H(SeO3)- + log_k 8.36 #05OLI/NOL + delta_h -5.17 #kJ/mol # Enthalpy of formation: -512.330 kJ/mol 05OLI/NOL - -analytic 74.54255E-1 00.00000E+0 27.00479E+1 00.00000E+0 00.00000E+0 + -analytic 74.54255E-1 00E+0 27.00479E+1 00E+0 00E+0 -+1.000H+ +1.000SeO4-2 = H(SeO4)- - log_k +1.75 #05OLI/NOL - delta_h +20.800 #kJ/mol 05OLI/NOL -# Enthalpy of formation: -582.700 kJ/mol - -analytic 53.94004E-1 00.00000E+0 -10.86460E+2 00.00000E+0 00.00000E+0 +H+ + SeO4-2 = H(SeO4)- + log_k 1.75 #05OLI/NOL + delta_h 20.8 #kJ/mol 05OLI/NOL +# Enthalpy of formation: -582.700 kJ/mol + -analytic 53.94004E-1 00E+0 -10.8646E+2 00E+0 00E+0 -+1.000H+ +1.000SO3-2 = H(SO3)- - log_k +7.17 #85GOL/PAR - delta_h +3.668 #kJ/mol -# Enthalpy of formation: -627.392 kJ/mol - -analytic 78.12606E-1 00.00000E+0 -19.15930E+1 00.00000E+0 00.00000E+0 +H+ + SO3-2 = H(SO3)- + log_k 7.17 #85GOL/PAR + delta_h 3.668 #kJ/mol +# Enthalpy of formation: -627.392 kJ/mol + -analytic 78.12606E-1 00E+0 -19.1593E+1 00E+0 00E+0 -+1.000H+ +1.000SO4-2 = H(SO4)- - log_k +1.98 - delta_h +22.440 #kJ/mol +H+ + SO4-2 = H(SO4)- + log_k 1.98 + delta_h 22.44 #kJ/mol # Enthalpy of formation: -886.900 kJ/mol 92GRE/FUG - -analytic 59.11319E-1 00.00000E+0 -11.72123E+2 00.00000E+0 00.00000E+0 + -analytic 59.11319E-1 00E+0 -11.72123E+2 00E+0 00E+0 -+1.000H+ +1.000Suberate-2 = H(Suberate)- - log_k +5.40 #31GAN/ING - -analytic 54.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +H+ + Suberate-2 = H(Suberate)- + log_k 5.4 #31GAN/ING + -analytic 54E-1 00E+0 00E+0 00E+0 00E+0 -+1.000H+ +1.000Succinat-2 = H(Succinat)- - log_k +5.71 #13GRI/CAM - -analytic 57.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +H+ + Succinat-2 = H(Succinat)- + log_k 5.71 #13GRI/CAM + -analytic 57.1E-1 00E+0 00E+0 00E+0 00E+0 -+2.000H+ +1.000Adipate-2 = H2(Adipate) - log_k +9.89 #04MAR/SMI - -analytic 98.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 H+ + Adipate-2 = H2(Adipate) + log_k 9.89 #04MAR/SMI + -analytic 98.9E-1 00E+0 00E+0 00E+0 00E+0 --1.000H+ +1.000H3(AsO3) = H2(AsO3)- - log_k -9.22 - delta_h +27.410 #kJ/mol +- H+ + H3(AsO3) = H2(AsO3)- + log_k -9.22 + delta_h 27.41 #kJ/mol # Enthalpy of formation: -714.790 kJ/mol 10RAN/FUG - -analytic -44.17974E-1 00.00000E+0 -14.31724E+2 00.00000E+0 00.00000E+0 + -analytic -44.17974E-1 00E+0 -14.31724E+2 00E+0 00E+0 -+2.000H+ +1.000AsO4-3 = H2(AsO4)- - log_k +18.37 - delta_h -21.420 #kJ/mol +2 H+ + AsO4-3 = H2(AsO4)- + log_k 18.37 + delta_h -21.42 #kJ/mol # Enthalpy of formation: -909.560 kJ/mol 09RAN/FUG - -analytic 14.61738E+0 00.00000E+0 11.18845E+2 00.00000E+0 00.00000E+0 + -analytic 14.61738E+0 00E+0 11.18845E+2 00E+0 00E+0 -+2.000H+ +1.000Cit-3 = H2(Cit)- - log_k +11.14 #05HUM/AND - delta_h +0.900 #kJ/mol 05HUM/AND -# Enthalpy of formation: -1519.020 kJ/mol - -analytic 11.29767E+0 00.00000E+0 -47.01027E+0 00.00000E+0 00.00000E+0 +2 H+ + Cit-3 = H2(Cit)- + log_k 11.14 #05HUM/AND + delta_h 0.9 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1519.020 kJ/mol + -analytic 11.29767E+0 00E+0 -47.01027E+0 00E+0 00E+0 -+2.000H+ +1.000Edta-4 = H2(Edta)-2 - log_k +18.04 #05HUM/AND - delta_h -35.000 #kJ/mol 05HUM/AND -# Enthalpy of formation: -1739.800 kJ/mol - -analytic 11.90826E+0 00.00000E+0 18.28177E+2 00.00000E+0 00.00000E+0 +2 H+ + Edta-4 = H2(Edta)-2 + log_k 18.04 #05HUM/AND + delta_h -35 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1739.800 kJ/mol + -analytic 11.90826E+0 00E+0 18.28177E+2 00E+0 00E+0 -+2.000H+ +1.000Malonate-2 = H2(Malonate) - log_k +8.67 #13GRI/CAM - -analytic 86.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 H+ + Malonate-2 = H2(Malonate) + log_k 8.67 #13GRI/CAM + -analytic 86.7E-1 00E+0 00E+0 00E+0 00E+0 -+2.000H+ +1.000Nta-3 = H2(Nta)- - log_k +13.20 #95AKR/BOU - -analytic 13.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 H+ + Nta-3 = H2(Nta)- + log_k 13.2 #95AKR/BOU + -analytic 13.2E+0 00E+0 00E+0 00E+0 00E+0 -+2.000H+ +1.000Ox-2 = H2(Ox) - log_k +5.65 #05HUM/AND - delta_h +10.600 #kJ/mol 05HUM/AND -# Enthalpy of formation: -820.060 kJ/mol - -analytic 75.07040E-1 00.00000E+0 -55.36766E+1 00.00000E+0 00.00000E+0 +2 H+ + Ox-2 = H2(Ox) + log_k 5.65 #05HUM/AND + delta_h 10.6 #kJ/mol 05HUM/AND +# Enthalpy of formation: -820.060 kJ/mol + -analytic 75.0704E-1 00E+0 -55.36766E+1 00E+0 00E+0 -+2.000H+ +1.000Pyrophos-4 = H2(Pyrophos)-2 - log_k +16.05 #92GRE/FUG - -analytic 16.05000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 H+ + Pyrophos-4 = H2(Pyrophos)-2 + log_k 16.05 #92GRE/FUG + -analytic 16.05E+0 00E+0 00E+0 00E+0 00E+0 -+2.000H+ +1.000S2O3-2 = H2(S2O3) - log_k +2.32 #04CHI - delta_h +22.917 #kJ/mol -# Enthalpy of formation: -629.369 kJ/mol - -analytic 63.34886E-1 00.00000E+0 -11.97038E+2 00.00000E+0 00.00000E+0 +2 H+ + S2O3-2 = H2(S2O3) + log_k 2.32 #04CHI + delta_h 22.917 #kJ/mol +# Enthalpy of formation: -629.369 kJ/mol + -analytic 63.34886E-1 00E+0 -11.97038E+2 00E+0 00E+0 -+2.000H+ +1.000SeO3-2 = H2(SeO3) - log_k +11.00 #05OLI/NOL - delta_h +1.840 #kJ/mol +2 H+ + SeO3-2 = H2(SeO3) + log_k 11 #05OLI/NOL + delta_h 1.84 #kJ/mol # Enthalpy of formation: -505.320 kJ/mol 05OLI/NOL - -analytic 11.32235E+0 00.00000E+0 -96.10989E+0 00.00000E+0 00.00000E+0 + -analytic 11.32235E+0 00E+0 -96.10989E+0 00E+0 00E+0 --2.000H+ +1.000H4(SiO4) = H2(SiO4)-2 - log_k -23.14 #92GRE/FUG - delta_h +75.000 #kJ/mol 92GRE/FUG -# Enthalpy of formation: -1386.194 kJ/mol - -analytic -10.00056E+0 00.00000E+0 -39.17523E+2 00.00000E+0 00.00000E+0 +- 2 H+ + H4(SiO4) = H2(SiO4)-2 + log_k -23.14 #92GRE/FUG + delta_h 75 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -1386.194 kJ/mol + -analytic -10.00056E+0 00E+0 -39.17523E+2 00E+0 00E+0 -+2.000H+ +1.000SO3-2 = H2(SO3) - log_k +9.03 #85GOL/PAR - delta_h +21.453 #kJ/mol -# Enthalpy of formation: -609.607 kJ/mol - -analytic 12.78840E+0 00.00000E+0 -11.20568E+2 00.00000E+0 00.00000E+0 +2 H+ + SO3-2 = H2(SO3) + log_k 9.03 #85GOL/PAR + delta_h 21.453 #kJ/mol +# Enthalpy of formation: -609.607 kJ/mol + -analytic 12.7884E+0 00E+0 -11.20568E+2 00E+0 00E+0 -+2.000H+ +1.000Suberate-2 = H2(Suberate) - log_k +9.92 #31GAN/ING - -analytic 99.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 H+ + Suberate-2 = H2(Suberate) + log_k 9.92 #31GAN/ING + -analytic 99.2E-1 00E+0 00E+0 00E+0 00E+0 -+2.000H+ +1.000Succinat-2 = H2(Succinat) - log_k +9.95 #13GRI/CAM - -analytic 99.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 H+ + Succinat-2 = H2(Succinat) + log_k 9.95 #13GRI/CAM + -analytic 99.5E-1 00E+0 00E+0 00E+0 00E+0 -+2.000H+ +1.000CrO4-2 = H2CrO4 - log_k +6.32 #76BAE/MES, 04CHI - delta_h +39.596 #kJ/mol -# Enthalpy of formation: -839.404 kJ/mol - -analytic 13.25692E+0 00.00000E+0 -20.68243E+2 00.00000E+0 00.00000E+0 +2 H+ + CrO4-2 = H2CrO4 + log_k 6.32 #76BAE/MES, 04CHI + delta_h 39.596 #kJ/mol +# Enthalpy of formation: -839.404 kJ/mol + -analytic 13.25692E+0 00E+0 -20.68243E+2 00E+0 00E+0 -+2.000H+ +1.000H2(PO4)- +1.000CrO4-2 -1.000H2O = H2CrPO7- - log_k +9.02 - delta_h -51.490 #kJ/mol +2 H+ + H2(PO4)- + CrO4-2 - H2O = H2CrPO7- + log_k 9.02 + delta_h -51.49 #kJ/mol # Enthalpy of formation: -1947.260 kJ/mol 76DEL/HAL - -analytic -66.07802E-5 00.00000E+0 26.89510E+2 00.00000E+0 00.00000E+0 + -analytic -66.07802E-5 00E+0 26.8951E+2 00E+0 00E+0 -+1.000H+ +1.000HGlu- = H2Glu - log_k +3.90 #98ZUB/CAS - -analytic 39.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +H+ + HGlu- = H2Glu + log_k 3.9 #98ZUB/CAS + -analytic 39E-1 00E+0 00E+0 00E+0 00E+0 -+1.000H+ +1.000HIsa- = H2Isa - log_k +4.00 #05HUM/AND - -analytic 40.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +H+ + HIsa- = H2Isa + log_k 4 #05HUM/AND + -analytic 40E-1 00E+0 00E+0 00E+0 00E+0 -+2.000H+ +1.000MoO4-2 = H2MoO4 - log_k +8.15 #68SAS/SIL, 64AVE/ANA; - -analytic 81.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 H+ + MoO4-2 = H2MoO4 + log_k 8.15 #68SAS/SIL, 64AVE/ANA + -analytic 81.5E-1 00E+0 00E+0 00E+0 00E+0 -+2.000H+ +1.000Phthalat-2 = H2Phthalat - log_k +8.32 #10RIC/SAB1 - -analytic 83.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 H+ + Phthalat-2 = H2Phthalat + log_k 8.32 #10RIC/SAB1 + -analytic 83.2E-1 00E+0 00E+0 00E+0 00E+0 -+1.000H+ +1.000HS- = H2S - log_k +6.99 - delta_h -22.300 #kJ/mol +H+ + HS- = H2S + log_k 6.99 + delta_h -22.3 #kJ/mol # Enthalpy of formation: -38.600 kJ/mol 89COX/WAG - -analytic 30.83208E-1 00.00000E+0 11.64810E+2 00.00000E+0 00.00000E+0 + -analytic 30.83208E-1 00E+0 11.6481E+2 00E+0 00E+0 -+2.000H+ +1.000S2O4-2 = H2S2O4 - log_k +2.80 #04CHI - delta_h +20.193 #kJ/mol -# Enthalpy of formation: -733.307 kJ/mol - -analytic 63.37662E-1 00.00000E+0 -10.54754E+2 00.00000E+0 00.00000E+0 +2 H+ + S2O4-2 = H2S2O4 + log_k 2.8 #04CHI + delta_h 20.193 #kJ/mol +# Enthalpy of formation: -733.307 kJ/mol + -analytic 63.37662E-1 00E+0 -10.54754E+2 00E+0 00E+0 -+1.000H+ +1.000HSe- = H2Se - log_k +3.85 - delta_h +0.000 #kJ/mol +H+ + HSe- = H2Se + log_k 3.85 + delta_h 0 #kJ/mol # Enthalpy of formation: +14.300 kJ/mol 05OLI/NOL - -analytic 38.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 38.5E-1 00E+0 00E+0 00E+0 00E+0 -+3.000H+ +1.000AsO4-3 = H3(AsO4) - log_k +20.63 - delta_h -14.360 #kJ/mol +3 H+ + AsO4-3 = H3(AsO4) + log_k 20.63 + delta_h -14.36 #kJ/mol # Enthalpy of formation: -902.500 kJ/mol 09RAN/FUG - -analytic 18.11424E+0 00.00000E+0 75.00750E+1 00.00000E+0 00.00000E+0 + -analytic 18.11424E+0 00E+0 75.0075E+1 00E+0 00E+0 -+3.000H+ +1.000Cit-3 = H3(Cit) - log_k +14.27 #05HUM/AND - delta_h -3.600 #kJ/mol 05HUM/AND -# Enthalpy of formation: -1523.520 kJ/mol - -analytic 13.63931E+0 00.00000E+0 18.80411E+1 00.00000E+0 00.00000E+0 +3 H+ + Cit-3 = H3(Cit) + log_k 14.27 #05HUM/AND + delta_h -3.6 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1523.520 kJ/mol + -analytic 13.63931E+0 00E+0 18.80411E+1 00E+0 00E+0 -+3.000H+ +1.000Edta-4 = H3(Edta)- - log_k +21.19 #05HUM/AND - delta_h -27.900 #kJ/mol 05HUM/AND -# Enthalpy of formation: -1732.700 kJ/mol - -analytic 16.30213E+0 00.00000E+0 14.57318E+2 00.00000E+0 00.00000E+0 +3 H+ + Edta-4 = H3(Edta)- + log_k 21.19 #05HUM/AND + delta_h -27.9 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1732.700 kJ/mol + -analytic 16.30213E+0 00E+0 14.57318E+2 00E+0 00E+0 -+3.000H+ +1.000Nta-3 = H3(Nta) - log_k +15.33 #95AKR/BOU - -analytic 15.33000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +3 H+ + Nta-3 = H3(Nta) + log_k 15.33 #95AKR/BOU + -analytic 15.33E+0 00E+0 00E+0 00E+0 00E+0 -+1.000H+ +1.000H2(PO4)- = H3(PO4) - log_k +2.14 #92GRE/FUG - delta_h +8.480 #kJ/mol 92GRE/FUG -# Enthalpy of formation: -1294.120 kJ/mol - -analytic 36.25632E-1 00.00000E+0 -44.29412E+1 00.00000E+0 00.00000E+0 +H+ + H2(PO4)- = H3(PO4) + log_k 2.14 #92GRE/FUG + delta_h 8.48 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -1294.120 kJ/mol + -analytic 36.25632E-1 00E+0 -44.29412E+1 00E+0 00E+0 -+3.000H+ +1.000Pyrophos-4 = H3(Pyrophos)- - log_k +18.30 #92GRE/FUG - -analytic 18.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +3 H+ + Pyrophos-4 = H3(Pyrophos)- + log_k 18.3 #92GRE/FUG + -analytic 18.3E+0 00E+0 00E+0 00E+0 00E+0 --1.000H+ +1.000H4(SiO4) = H3(SiO4)- - log_k -9.84 #06BLA/PIA; Uncertainty to include available data. - delta_h +29.363 #kJ/mol -# Enthalpy of formation: -1431.831 kJ/mol - -analytic -46.95823E-1 00.00000E+0 -15.33736E+2 00.00000E+0 00.00000E+0 +- H+ + H4(SiO4) = H3(SiO4)- + log_k -9.84 #06BLA/PIA; Uncertainty to include available data. + delta_h 29.363 #kJ/mol +# Enthalpy of formation: -1431.831 kJ/mol + -analytic -46.95823E-1 00E+0 -15.33736E+2 00E+0 00E+0 -+4.000H+ +1.000Edta-4 = H4(Edta) - log_k +23.42 #05HUM/AND - delta_h -26.000 #kJ/mol 05HUM/AND -# Enthalpy of formation: -1730.800 kJ/mol - -analytic 18.86500E+0 00.00000E+0 13.58075E+2 00.00000E+0 00.00000E+0 +4 H+ + Edta-4 = H4(Edta) + log_k 23.42 #05HUM/AND + delta_h -26 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1730.800 kJ/mol + -analytic 18.865E+0 00E+0 13.58075E+2 00E+0 00E+0 -+4.000H+ +1.000Nta-3 = H4(Nta)+ - log_k +16.13 #95AKR/BOU - -analytic 16.13000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +4 H+ + Nta-3 = H4(Nta)+ + log_k 16.13 #95AKR/BOU + -analytic 16.13E+0 00E+0 00E+0 00E+0 00E+0 -+4.000H+ +1.000Pyrophos-4 = H4(Pyrophos) - log_k +19.30 #92GRE/FUG +4 H+ + Pyrophos-4 = H4(Pyrophos) + log_k 19.3 #92GRE/FUG # Enthalpy of formation: -2280.210 kJ/mol 92GRE/FUG - -analytic 19.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 19.3E+0 00E+0 00E+0 00E+0 00E+0 -+5.000H+ +1.000Edta-4 = H5(Edta)+ - log_k +24.72 #05HUM/AND - -analytic 24.72000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +5 H+ + Edta-4 = H5(Edta)+ + log_k 24.72 #05HUM/AND + -analytic 24.72E+0 00E+0 00E+0 00E+0 00E+0 -+6.000H+ +1.000Edta-4 = H6(Edta)+2 - log_k +24.22 #05HUM/AND - -analytic 24.22000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +6 H+ + Edta-4 = H6(Edta)+2 + log_k 24.22 #05HUM/AND + -analytic 24.22E+0 00E+0 00E+0 00E+0 00E+0 -+1.000H+ +1.000Acetate- = HAcetate - log_k +4.76 - delta_h +0.250 #kJ/mol +H+ + Acetate- = HAcetate + log_k 4.76 + delta_h 0.25 #kJ/mol # Enthalpy of formation: -485.760 kJ/mol 82WAG/EVA - -analytic 48.03798E-1 00.00000E+0 -13.05841E+0 00.00000E+0 00.00000E+0 + -analytic 48.03798E-1 00E+0 -13.05841E+0 00E+0 00E+0 -+1.000H+ +2.000B(OH)4- -4.000H2O = HB2O4- - log_k +9.17 #97CRO - -analytic 91.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +H+ + 2 B(OH)4- - 4 H2O = HB2O4- + log_k 9.17 #97CRO + -analytic 91.7E-1 00E+0 00E+0 00E+0 00E+0 -+1.000H+ +1.000CO3-2 = HCO3- - log_k +10.33 - delta_h -14.700 #kJ/mol +H+ + CO3-2 = HCO3- + log_k 10.33 + delta_h -14.7 #kJ/mol # Enthalpy of formation: -689.930 kJ/mol 89COX/WAG - -analytic 77.54671E-1 00.00000E+0 76.78345E+1 00.00000E+0 00.00000E+0 + -analytic 77.54671E-1 00E+0 76.78345E+1 00E+0 00E+0 -+1.000H+ +1.000CrO4-2 = HCrO4- - log_k +6.52 #87PAL/WES, 04CHI - delta_h +6.016 #kJ/mol -# Enthalpy of formation: -872.985 kJ/mol - -analytic 75.73958E-1 00.00000E+0 -31.42376E+1 00.00000E+0 00.00000E+0 +H+ + CrO4-2 = HCrO4- + log_k 6.52 #87PAL/WES, 04CHI + delta_h 6.016 #kJ/mol +# Enthalpy of formation: -872.985 kJ/mol + -analytic 75.73958E-1 00E+0 -31.42376E+1 00E+0 00E+0 -+1.000H+ +1.000H2(PO4)- +1.000CrO4-2 -1.000H2O = HCrPO7-2 - log_k +6.37 - delta_h -36.390 #kJ/mol +H+ + H2(PO4)- + CrO4-2 - H2O = HCrPO7-2 + log_k 6.37 + delta_h -36.39 #kJ/mol # Enthalpy of formation: -1932.160 kJ/mol 76DEL/HEP - -analytic -52.54337E-4 00.00000E+0 19.00782E+2 00.00000E+0 00.00000E+0 + -analytic -52.54337E-4 00E+0 19.00782E+2 00E+0 00E+0 -+4.000CO3-2 +1.000Hf+4 = Hf(CO3)4-4 - log_k +42.90 #analogy with Zr - -analytic 42.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +4 CO3-2 + Hf+4 = Hf(CO3)4-4 + log_k 42.9 #analogy with Zr + -analytic 42.9E+0 00E+0 00E+0 00E+0 00E+0 -+2.000NO3- +1.000Hf+4 = Hf(NO3)2+2 - log_k +2.49 #65DES/KHO recalculated; Uncertainty to include available data. - -analytic 24.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 NO3- + Hf+4 = Hf(NO3)2+2 + log_k 2.49 #65DES/KHO recalculated; Uncertainty to include available data. + -analytic 24.9E-1 00E+0 00E+0 00E+0 00E+0 --1.000H+ +1.000Hf+4 +1.000H2O = Hf(OH)+3 - log_k -0.20 #01RAI/XIA; Uncertainty to include available data. - -analytic -20.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- H+ + Hf+4 + H2O = Hf(OH)+3 + log_k -0.2 #01RAI/XIA; Uncertainty to include available data. + -analytic -20E-2 00E+0 00E+0 00E+0 00E+0 --4.000H+ +1.000Hf+4 +4.000H2O = Hf(OH)4 - log_k -11.20 #01RAI/XIA; Uncertainty to include available data. - -analytic -11.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 4 H+ + Hf+4 + 4 H2O = Hf(OH)4 + log_k -11.2 #01RAI/XIA; Uncertainty to include available data. + -analytic -11.2E+0 00E+0 00E+0 00E+0 00E+0 --5.000H+ +1.000Hf+4 +5.000H2O = Hf(OH)5- - log_k -20.30 #01RAI/XIA - -analytic -20.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 5 H+ + Hf+4 + 5 H2O = Hf(OH)5- + log_k -20.3 #01RAI/XIA + -analytic -20.3E+0 00E+0 00E+0 00E+0 00E+0 --6.000H+ +1.000Hf+4 +6.000H2O = Hf(OH)6-2 - log_k -32.80 #01RAI/XIA - -analytic -32.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 6 H+ + Hf+4 + 6 H2O = Hf(OH)6-2 + log_k -32.8 #01RAI/XIA + -analytic -32.8E+0 00E+0 00E+0 00E+0 00E+0 -+2.000SO4-2 +1.000Hf+4 = Hf(SO4)2 - log_k +10.11 #65DES/KHO recalculated;Uncertainty to include available data. - -analytic 10.11000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 SO4-2 + Hf+4 = Hf(SO4)2 + log_k 10.11 #65DES/KHO recalculated;Uncertainty to include available data. + -analytic 10.11E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Br- +1.000Hf+4 = HfBr+3 - log_k +0.38 #67HAL/POH recalculated - -analytic 38.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Br- + Hf+4 = HfBr+3 + log_k 0.38 #67HAL/POH recalculated + -analytic 38E-2 00E+0 00E+0 00E+0 00E+0 -+1.000Cl- +1.000Hf+4 = HfCl+3 - log_k +2.20 #65DES/KHO and others recalculated - -analytic 22.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Cl- + Hf+4 = HfCl+3 + log_k 2.2 #65DES/KHO and others recalculated + -analytic 22E-1 00E+0 00E+0 00E+0 00E+0 -+2.000Cl- +1.000Hf+4 = HfCl2+2 - log_k +2.05 #65DES/KHO and others recalculated; Uncertainty to include available data. - -analytic 20.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 Cl- + Hf+4 = HfCl2+2 + log_k 2.05 #65DES/KHO and others recalculated; Uncertainty to include available data. + -analytic 20.5E-1 00E+0 00E+0 00E+0 00E+0 -+1.000F- +1.000Hf+4 = HfF+3 - log_k +9.29 #05SAW/THA and others recalculated - -analytic 92.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +F- + Hf+4 = HfF+3 + log_k 9.29 #05SAW/THA and others recalculated + -analytic 92.9E-1 00E+0 00E+0 00E+0 00E+0 -+2.000F- +1.000Hf+4 = HfF2+2 - log_k +17.85 #05SAW/THA and others recalculated - -analytic 17.85000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 F- + Hf+4 = HfF2+2 + log_k 17.85 #05SAW/THA and others recalculated + -analytic 17.85E+0 00E+0 00E+0 00E+0 00E+0 -+3.000F- +1.000Hf+4 = HfF3+ - log_k +25.08 #05SAW/THA and others recalculated - -analytic 25.08000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +3 F- + Hf+4 = HfF3+ + log_k 25.08 #05SAW/THA and others recalculated + -analytic 25.08E+0 00E+0 00E+0 00E+0 00E+0 -+4.000F- +1.000Hf+4 = HfF4 - log_k +31.41 #05SAW/THA and others recalculated - -analytic 31.41000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +4 F- + Hf+4 = HfF4 + log_k 31.41 #05SAW/THA and others recalculated + -analytic 31.41E+0 00E+0 00E+0 00E+0 00E+0 -+1.000I- +1.000Hf+4 = HfI+3 - log_k +0.02 #67HAL/POH recalculated - -analytic 20.00000E-3 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +I- + Hf+4 = HfI+3 + log_k 0.02 #67HAL/POH recalculated + -analytic 20E-3 00E+0 00E+0 00E+0 00E+0 -+1.000NO3- +1.000Hf+4 = HfNO3+3 - log_k +1.85 #65DES/KHO 69HAL/SMO recalculated; Uncertainty to include available data. - -analytic 18.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +NO3- + Hf+4 = HfNO3+3 + log_k 1.85 #65DES/KHO 69HAL/SMO recalculated; Uncertainty to include available data. + -analytic 18.5E-1 00E+0 00E+0 00E+0 00E+0 -+1.000SO4-2 +1.000Hf+4 = HfSO4+2 - log_k +6.06 #65DES/KHO recalculated; Uncertainty to include available data. - -analytic 60.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +SO4-2 + Hf+4 = HfSO4+2 + log_k 6.06 #65DES/KHO recalculated; Uncertainty to include available data. + -analytic 60.6E-1 00E+0 00E+0 00E+0 00E+0 -+1.000CO3-2 +1.000Hg+2 = Hg(CO3) - log_k +11.47 #05POW/BRO - -analytic 11.47000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +CO3-2 + Hg+2 = Hg(CO3) + log_k 11.47 #05POW/BRO + -analytic 11.47E+0 00E+0 00E+0 00E+0 00E+0 -+1.000H+ +1.000CO3-2 +1.000Hg+2 = Hg(HCO3)+ - log_k +15.80 #05POW/BRO - -analytic 15.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +H+ + CO3-2 + Hg+2 = Hg(HCO3)+ + log_k 15.8 #05POW/BRO + -analytic 15.8E+0 00E+0 00E+0 00E+0 00E+0 -+1.000HS- +1.000Hg+2 = Hg(HS)+ - log_k +30.50 #99BEN/GIL - -analytic 30.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +HS- + Hg+2 = Hg(HS)+ + log_k 30.5 #99BEN/GIL + -analytic 30.5E+0 00E+0 00E+0 00E+0 00E+0 -+2.000HS- +1.000Hg+2 = Hg(HS)2 - log_k +37.50 #99BEN/GIL - -analytic 37.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 HS- + Hg+2 = Hg(HS)2 + log_k 37.5 #99BEN/GIL + -analytic 37.5E+0 00E+0 00E+0 00E+0 00E+0 --1.000H+ +1.000H2O +1.000Hg+2 = Hg(OH)+ - log_k -3.40 #05POW/BRO - -analytic -34.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- H+ + H2O + Hg+2 = Hg(OH)+ + log_k -3.4 #05POW/BRO + -analytic -34E-1 00E+0 00E+0 00E+0 00E+0 --2.000H+ +2.000H2O +1.000Hg+2 = Hg(OH)2 - log_k -5.98 #05POW/BRO - delta_h +51.500 #kJ/mol 05POW/BRO -# Enthalpy of formation: -349.950 kJ/mol - -analytic 30.42413E-1 00.00000E+0 -26.90032E+2 00.00000E+0 00.00000E+0 +- 2 H+ + 2 H2O + Hg+2 = Hg(OH)2 + log_k -5.98 #05POW/BRO + delta_h 51.5 #kJ/mol 05POW/BRO +# Enthalpy of formation: -349.950 kJ/mol + -analytic 30.42413E-1 00E+0 -26.90032E+2 00E+0 00E+0 --3.000H+ +3.000H2O +1.000Hg+2 = Hg(OH)3- - log_k -21.10 #05POW/BRO - -analytic -21.10000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 3 H+ + 3 H2O + Hg+2 = Hg(OH)3- + log_k -21.1 #05POW/BRO + -analytic -21.1E+0 00E+0 00E+0 00E+0 00E+0 --1.000H+ +1.000Cl- +1.000H2O +1.000Hg+2 = Hg(OH)Cl - log_k +4.27 #05POW/BRO - -analytic 42.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- H+ + Cl- + H2O + Hg+2 = Hg(OH)Cl + log_k 4.27 #05POW/BRO + -analytic 42.7E-1 00E+0 00E+0 00E+0 00E+0 --1.000H+ +1.000CO3-2 +1.000H2O +1.000Hg+2 = Hg(OH)CO3- - log_k +5.33 #05POW/BRO - -analytic 53.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- H+ + CO3-2 + H2O + Hg+2 = Hg(OH)CO3- + log_k 5.33 #05POW/BRO + -analytic 53.3E-1 00E+0 00E+0 00E+0 00E+0 --1.000H+ +1.000H2O +1.000Hg2+2 = Hg2(OH)+ - log_k -5.00 #76BAE/MES - -analytic -50.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- H+ + H2O + Hg2+2 = Hg2(OH)+ + log_k -5 #76BAE/MES + -analytic -50E-1 00E+0 00E+0 00E+0 00E+0 --1.000H+ +1.000H2O +2.000Hg+2 = Hg2(OH)+3 - log_k -3.33 #76BAE/MES - -analytic -33.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- H+ + H2O + 2 Hg+2 = Hg2(OH)+3 + log_k -3.33 #76BAE/MES + -analytic -33.3E-1 00E+0 00E+0 00E+0 00E+0 --3.000H+ +3.000H2O +3.000Hg+2 = Hg3(OH)3+3 - log_k -6.42 #76BAE/MES - -analytic -64.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 3 H+ + 3 H2O + 3 Hg+2 = Hg3(OH)3+3 + log_k -6.42 #76BAE/MES + -analytic -64.2E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Cl- +1.000Hg+2 = HgCl+ - log_k +7.31 #05POW/BRO - delta_h -21.300 #kJ/mol 05POW/BRO -# Enthalpy of formation: -18.170 kJ/mol - -analytic 35.78400E-1 00.00000E+0 11.12576E+2 00.00000E+0 00.00000E+0 +Cl- + Hg+2 = HgCl+ + log_k 7.31 #05POW/BRO + delta_h -21.3 #kJ/mol 05POW/BRO +# Enthalpy of formation: -18.170 kJ/mol + -analytic 35.784E-1 00E+0 11.12576E+2 00E+0 00E+0 -+2.000Cl- +1.000Hg+2 = HgCl2 - log_k +14.00 #05POW/BRO - delta_h -49.100 #kJ/mol 05POW/BRO -# Enthalpy of formation: -213.050 kJ/mol - -analytic 53.98049E-1 00.00000E+0 25.64672E+2 00.00000E+0 00.00000E+0 +2 Cl- + Hg+2 = HgCl2 + log_k 14 #05POW/BRO + delta_h -49.1 #kJ/mol 05POW/BRO +# Enthalpy of formation: -213.050 kJ/mol + -analytic 53.98049E-1 00E+0 25.64672E+2 00E+0 00E+0 -+3.000Cl- +1.000Hg+2 = HgCl3- - log_k +14.93 #05POW/BRO - delta_h -48.600 #kJ/mol 05POW/BRO -# Enthalpy of formation: -379.630 kJ/mol - -analytic 64.15645E-1 00.00000E+0 25.38555E+2 00.00000E+0 00.00000E+0 +3 Cl- + Hg+2 = HgCl3- + log_k 14.93 #05POW/BRO + delta_h -48.6 #kJ/mol 05POW/BRO +# Enthalpy of formation: -379.630 kJ/mol + -analytic 64.15645E-1 00E+0 25.38555E+2 00E+0 00E+0 -+4.000Cl- +1.000Hg+2 = HgCl4-2 - log_k +15.54 #05POW/BRO - delta_h -59.100 #kJ/mol 05POW/BRO -# Enthalpy of formation: -557.210 kJ/mol - -analytic 51.86124E-1 00.00000E+0 30.87008E+2 00.00000E+0 00.00000E+0 +4 Cl- + Hg+2 = HgCl4-2 + log_k 15.54 #05POW/BRO + delta_h -59.1 #kJ/mol 05POW/BRO +# Enthalpy of formation: -557.210 kJ/mol + -analytic 51.86124E-1 00E+0 30.87008E+2 00E+0 00E+0 --1.000H+ +1.000H2(PO4)- +1.000Hg+2 = HgHPO4 - log_k +2.86 #05POW/BRO - -analytic 28.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- H+ + H2(PO4)- + Hg+2 = HgHPO4 + log_k 2.86 #05POW/BRO + -analytic 28.6E-1 00E+0 00E+0 00E+0 00E+0 --2.000H+ +1.000H2(PO4)- +1.000Hg+2 = HgPO4- - log_k -2.63 #05POW/BRO - -analytic -26.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 2 H+ + H2(PO4)- + Hg+2 = HgPO4- + log_k -2.63 #05POW/BRO + -analytic -26.3E-1 00E+0 00E+0 00E+0 00E+0 --1.000H+ +1.000HS- +1.000Hg+2 = HgS - log_k +26.50 #99BEN/GIL - -analytic 26.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- H+ + HS- + Hg+2 = HgS + log_k 26.5 #99BEN/GIL + -analytic 26.5E+0 00E+0 00E+0 00E+0 00E+0 --1.000H+ +2.000HS- +1.000Hg+2 = HgS(HS)- - log_k +32.00 #99BEN/GIL - -analytic 32.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- H+ + 2 HS- + Hg+2 = HgS(HS)- + log_k 32 #99BEN/GIL + -analytic 32E+0 00E+0 00E+0 00E+0 00E+0 --2.000H+ +2.000HS- +1.000Hg+2 = HgS2-2 - log_k +23.50 #99BEN/GIL - -analytic 23.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 2 H+ + 2 HS- + Hg+2 = HgS2-2 + log_k 23.5 #99BEN/GIL + -analytic 23.5E+0 00E+0 00E+0 00E+0 00E+0 -+1.000SO4-2 +1.000Hg+2 = HgSO4 - log_k +2.68 #05POW/BRO - -analytic 26.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +SO4-2 + Hg+2 = HgSO4 + log_k 2.68 #05POW/BRO + -analytic 26.8E-1 00E+0 00E+0 00E+0 00E+0 -+1.000H+ +1.000MoO4-2 = HMoO4- - log_k +4.11 #68SAS/SIL, 64AVE/ANA - delta_h +58.576 #kJ/mol 68ARN/SZI in 76BAE/MES -# Enthalpy of formation: -938.424 kJ/mol - -analytic 14.37207E+0 00.00000E+0 -30.59638E+2 00.00000E+0 00.00000E+0 +H+ + MoO4-2 = HMoO4- + log_k 4.11 #68SAS/SIL, 64AVE/ANA + delta_h 58.576 #kJ/mol 68ARN/SZI in 76BAE/MES +# Enthalpy of formation: -938.424 kJ/mol + -analytic 14.37207E+0 00E+0 -30.59638E+2 00E+0 00E+0 -+1.000Ho+3 +1.000CO3-2 = Ho(CO3)+ - log_k +8.00 #95SPA/BRU - delta_h -55.444 #kJ/mol -# Enthalpy of formation: -1437.717 kJ/mol - -analytic -17.13372E-1 00.00000E+0 28.96042E+2 00.00000E+0 00.00000E+0 +Ho+3 + CO3-2 = Ho(CO3)+ + log_k 8 #95SPA/BRU + delta_h -55.444 #kJ/mol +# Enthalpy of formation: -1437.717 kJ/mol + -analytic -17.13372E-1 00E+0 28.96042E+2 00E+0 00E+0 -+1.000Ho+3 +2.000CO3-2 = Ho(CO3)2- - log_k +13.30 #95SPA/BRU - -analytic 13.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ho+3 + 2 CO3-2 = Ho(CO3)2- + log_k 13.3 #95SPA/BRU + -analytic 13.3E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Ho+3 +3.000CO3-2 = Ho(CO3)3-3 - log_k +14.80 #05VER/VIT2 - -analytic 14.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ho+3 + 3 CO3-2 = Ho(CO3)3-3 + log_k 14.8 #05VER/VIT2 + -analytic 14.8E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Ho+3 +1.000H2(PO4)- = Ho(H2PO4)+2 - log_k +2.30 #95SPA/BRU - -analytic 23.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ho+3 + H2(PO4)- = Ho(H2PO4)+2 + log_k 2.3 #95SPA/BRU + -analytic 23E-1 00E+0 00E+0 00E+0 00E+0 -+1.000H+ +1.000Ho+3 +1.000CO3-2 = Ho(HCO3)+2 - log_k +12.50 #95SPA/BRU - -analytic 12.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +H+ + Ho+3 + CO3-2 = Ho(HCO3)+2 + log_k 12.5 #95SPA/BRU + -analytic 12.5E+0 00E+0 00E+0 00E+0 00E+0 --1.000H+ +1.000Ho+3 +1.000H2(PO4)- = Ho(HPO4)+ - log_k -1.41 #95SPA/BRU - -analytic -14.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- H+ + Ho+3 + H2(PO4)- = Ho(HPO4)+ + log_k -1.41 #95SPA/BRU + -analytic -14.1E-1 00E+0 00E+0 00E+0 00E+0 --2.000H+ +1.000Ho+3 +2.000H2(PO4)- = Ho(HPO4)2- - log_k -4.52 #95SPA/BRU - -analytic -45.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 2 H+ + Ho+3 + 2 H2(PO4)- = Ho(HPO4)2- + log_k -4.52 #95SPA/BRU + -analytic -45.2E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Ho+3 +1.000NO3- = Ho(NO3)+2 - log_k +0.50 #95SPA/BRU - -analytic 50.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ho+3 + NO3- = Ho(NO3)+2 + log_k 0.5 #95SPA/BRU + -analytic 50E-2 00E+0 00E+0 00E+0 00E+0 --1.000H+ +1.000Ho+3 +1.000H2O = Ho(OH)+2 - log_k -7.90 #95SPA/BRU - delta_h +53.296 #kJ/mol -# Enthalpy of formation: -939.576 kJ/mol - -analytic 14.37058E-1 00.00000E+0 -27.83844E+2 00.00000E+0 00.00000E+0 +- H+ + Ho+3 + H2O = Ho(OH)+2 + log_k -7.9 #95SPA/BRU + delta_h 53.296 #kJ/mol +# Enthalpy of formation: -939.576 kJ/mol + -analytic 14.37058E-1 00E+0 -27.83844E+2 00E+0 00E+0 --2.000H+ +1.000Ho+3 +2.000H2O = Ho(OH)2+ - log_k -15.70 #07NEC/ALT2 - delta_h +105.862 #kJ/mol -# Enthalpy of formation: -1172.840 kJ/mol - -analytic 28.46226E-1 00.00000E+0 -55.29557E+2 00.00000E+0 00.00000E+0 +- 2 H+ + Ho+3 + 2 H2O = Ho(OH)2+ + log_k -15.7 #07NEC/ALT2 + delta_h 105.862 #kJ/mol +# Enthalpy of formation: -1172.840 kJ/mol + -analytic 28.46226E-1 00E+0 -55.29557E+2 00E+0 00E+0 --3.000H+ +1.000Ho+3 +3.000H2O = Ho(OH)3 - log_k -26.20 #07NEC/ALT2 - delta_h +164.617 #kJ/mol -# Enthalpy of formation: -1399.915 kJ/mol - -analytic 26.39660E-1 00.00000E+0 -85.98545E+2 00.00000E+0 00.00000E+0 +- 3 H+ + Ho+3 + 3 H2O = Ho(OH)3 + log_k -26.2 #07NEC/ALT2 + delta_h 164.617 #kJ/mol +# Enthalpy of formation: -1399.915 kJ/mol + -analytic 26.3966E-1 00E+0 -85.98545E+2 00E+0 00E+0 --4.000H+ +1.000Ho+3 +4.000H2O = Ho(OH)4- - log_k -40.70 #07NEC/ALT2 - delta_h +236.939 #kJ/mol -# Enthalpy of formation: -1613.422 kJ/mol - -analytic 80.99309E-2 00.00000E+0 -12.37619E+3 00.00000E+0 00.00000E+0 +- 4 H+ + Ho+3 + 4 H2O = Ho(OH)4- + log_k -40.7 #07NEC/ALT2 + delta_h 236.939 #kJ/mol +# Enthalpy of formation: -1613.422 kJ/mol + -analytic 80.99309E-2 00E+0 -12.37619E+3 00E+0 00E+0 --2.000H+ +1.000Ho+3 +1.000H2(PO4)- = Ho(PO4) - log_k -6.96 #95SPA/BRU - -analytic -69.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 2 H+ + Ho+3 + H2(PO4)- = Ho(PO4) + log_k -6.96 #95SPA/BRU + -analytic -69.6E-1 00E+0 00E+0 00E+0 00E+0 --4.000H+ +1.000Ho+3 +2.000H2(PO4)- = Ho(PO4)2-3 - log_k -17.82 #95SPA/BRU - -analytic -17.82000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 4 H+ + Ho+3 + 2 H2(PO4)- = Ho(PO4)2-3 + log_k -17.82 #95SPA/BRU + -analytic -17.82E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Ho+3 +1.000SO4-2 = Ho(SO4)+ - log_k +3.40 #95SPA/BRU - delta_h +15.384 #kJ/mol -# Enthalpy of formation: -1600.998 kJ/mol - -analytic 60.95161E-1 00.00000E+0 -80.35623E+1 00.00000E+0 00.00000E+0 +Ho+3 + SO4-2 = Ho(SO4)+ + log_k 3.4 #95SPA/BRU + delta_h 15.384 #kJ/mol +# Enthalpy of formation: -1600.998 kJ/mol + -analytic 60.95161E-1 00E+0 -80.35623E+1 00E+0 00E+0 -+1.000Ho+3 +2.000SO4-2 = Ho(SO4)2- - log_k +4.90 #95SPA/BRU - delta_h +23.668 #kJ/mol -# Enthalpy of formation: -2502.054 kJ/mol - -analytic 90.46456E-1 00.00000E+0 -12.36266E+2 00.00000E+0 00.00000E+0 +Ho+3 + 2 SO4-2 = Ho(SO4)2- + log_k 4.9 #95SPA/BRU + delta_h 23.668 #kJ/mol +# Enthalpy of formation: -2502.054 kJ/mol + -analytic 90.46456E-1 00E+0 -12.36266E+2 00E+0 00E+0 -+1.000Ho+3 +1.000Cl- = HoCl+2 - log_k +0.74 #Original data from 01LUO/BYR and 04LUO/BYR - delta_h +7.959 #kJ/mol -# Enthalpy of formation: -866.163 kJ/mol - -analytic 21.34357E-1 00.00000E+0 -41.57275E+1 00.00000E+0 00.00000E+0 +Ho+3 + Cl- = HoCl+2 + log_k 0.74 #Original data from 01LUO/BYR and 04LUO/BYR + delta_h 7.959 #kJ/mol +# Enthalpy of formation: -866.163 kJ/mol + -analytic 21.34357E-1 00E+0 -41.57275E+1 00E+0 00E+0 -+1.000Ho+3 +2.000Cl- = HoCl2+ - log_k -0.29 #81TUR/WHI - delta_h +25.862 #kJ/mol -# Enthalpy of formation: -1015.340 kJ/mol - -analytic 42.40828E-1 00.00000E+0 -13.50866E+2 00.00000E+0 00.00000E+0 +Ho+3 + 2 Cl- = HoCl2+ + log_k -0.29 #81TUR/WHI + delta_h 25.862 #kJ/mol +# Enthalpy of formation: -1015.340 kJ/mol + -analytic 42.40828E-1 00E+0 -13.50866E+2 00E+0 00E+0 -+1.000Ho+3 +1.000F- = HoF+2 - log_k +4.33 #07LUO/BYR - delta_h +10.020 #kJ/mol 04LUO/MIL -# Enthalpy of formation: -1032.372 kJ/mol - -analytic 60.85429E-1 00.00000E+0 -52.33811E+1 00.00000E+0 00.00000E+0 +Ho+3 + F- = HoF+2 + log_k 4.33 #07LUO/BYR + delta_h 10.02 #kJ/mol 04LUO/MIL +# Enthalpy of formation: -1032.372 kJ/mol + -analytic 60.85429E-1 00E+0 -52.33811E+1 00E+0 00E+0 -+1.000Ho+3 +2.000F- = HoF2+ - log_k +6.52 #Original data from 99SCH/BYR and 04LUO/BYR - delta_h +21.110 #kJ/mol 04LUO/MIL -# Enthalpy of formation: -1356.632 kJ/mol - -analytic 10.21831E+0 00.00000E+0 -11.02652E+2 00.00000E+0 00.00000E+0 +Ho+3 + 2 F- = HoF2+ + log_k 6.52 #Original data from 99SCH/BYR and 04LUO/BYR + delta_h 21.11 #kJ/mol 04LUO/MIL +# Enthalpy of formation: -1356.632 kJ/mol + -analytic 10.21831E+0 00E+0 -11.02652E+2 00E+0 00E+0 --1.000H+ +1.000Ho+3 +1.000H4(SiO4) = HoSiO(OH)3+2 - log_k -2.62 #Original data from 07THA/SIN and 96JEN/CHO1 - -analytic -26.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- H+ + Ho+3 + H4(SiO4) = HoSiO(OH)3+2 + log_k -2.62 #Original data from 07THA/SIN and 96JEN/CHO1 + -analytic -26.2E-1 00E+0 00E+0 00E+0 00E+0 -+1.000H+ +1.000Phthalat-2 = HPhthalat- - log_k +5.34 #10RIC/SAB1 - -analytic 53.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +H+ + Phthalat-2 = HPhthalat- + log_k 5.34 #10RIC/SAB1 + -analytic 53.4E-1 00E+0 00E+0 00E+0 00E+0 --1.000H+ +1.000H2(PO4)- = HPO4-2 - log_k -7.21 - delta_h +3.600 #kJ/mol +- H+ + H2(PO4)- = HPO4-2 + log_k -7.21 + delta_h 3.6 #kJ/mol # Enthalpy of formation: -1299.000 kJ/mol 89COX/WAG - -analytic -65.79307E-1 00.00000E+0 -18.80411E+1 00.00000E+0 00.00000E+0 + -analytic -65.79307E-1 00E+0 -18.80411E+1 00E+0 00E+0 -+1.000H+ +1.000S2O4-2 = HS2O4- - log_k +2.50 #04CHI - delta_h +3.818 #kJ/mol -# Enthalpy of formation: -749.683 kJ/mol - -analytic 31.68885E-1 00.00000E+0 -19.94280E+1 00.00000E+0 00.00000E+0 +H+ + S2O4-2 = HS2O4- + log_k 2.5 #04CHI + delta_h 3.818 #kJ/mol +# Enthalpy of formation: -749.683 kJ/mol + -analytic 31.68885E-1 00E+0 -19.9428E+1 00E+0 00E+0 --1.000H+ -2.000e- +1.000SO4-2 +1.000H2O = HSO5- - log_k -60.21 - delta_h +419.540 #kJ/mol +- H+ - 2 e- + SO4-2 + H2O = HSO5- + log_k -60.21 + delta_h 419.54 #kJ/mol # Enthalpy of formation: -775.630 kJ/mol 88SHO/HEL - -analytic 13.29025E+0 00.00000E+0 -21.91410E+3 00.00000E+0 00.00000E+0 + -analytic 13.29025E+0 00E+0 -21.9141E+3 00E+0 00E+0 --2.000e- +3.000I- = I3- - log_k -18.17 - delta_h +118.877 #kJ/mol +- 2 e- + 3 I- = I3- + log_k -18.17 + delta_h 118.877 #kJ/mol # Enthalpy of formation: -51.463 kJ/mol 92JOH/OEL - -analytic 26.56356E-1 00.00000E+0 -62.09378E+2 00.00000E+0 00.00000E+0 + -analytic 26.56356E-1 00E+0 -62.09378E+2 00E+0 00E+0 --2.000e- +2.000Cl- +1.000I- = ICl2- - log_k -26.80 #96FAL/REA - -analytic -26.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 2 e- + 2 Cl- + I- = ICl2- + log_k -26.8 #96FAL/REA + -analytic -26.8E+0 00E+0 00E+0 00E+0 00E+0 --2.000H+ -2.000e- +1.000I- +1.000H2O = IO- - log_k -44.00 #96FAL/REA - -analytic -44.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 2 H+ - 2 e- + I- + H2O = IO- + log_k -44 #96FAL/REA + -analytic -44E+0 00E+0 00E+0 00E+0 00E+0 --8.000H+ -8.000e- +1.000I- +4.000H2O = IO4- - log_k -164.98 - delta_h +1048.639 #kJ/mol +- 8 H+ - 8 e- + I- + 4 H2O = IO4- + log_k -164.98 + delta_h 1048.639 #kJ/mol # Enthalpy of formation: -151.461 kJ/mol 92JOH/OEL - -analytic 18.73367E+0 00.00000E+0 -54.77423E+3 00.00000E+0 00.00000E+0 + -analytic 18.73367E+0 00E+0 -54.77423E+3 00E+0 00E+0 -+1.000K+ +1.000Edta-4 = K(Edta)-3 - log_k +1.80 #05HUM/AND - -analytic 18.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +K+ + Edta-4 = K(Edta)-3 + log_k 1.8 #05HUM/AND + -analytic 18E-1 00E+0 00E+0 00E+0 00E+0 -+1.000K+ +1.000H+ +1.000Nta-3 = K(HNta)- - log_k +10.30 #95AKR/BOU - -analytic 10.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +K+ + H+ + Nta-3 = K(HNta)- + log_k 10.3 #95AKR/BOU + -analytic 10.3E+0 00E+0 00E+0 00E+0 00E+0 -+1.000K+ -1.000H+ +1.000H2(PO4)- = K(HPO4)- - log_k -6.40 #97MAR/SMI - delta_h +31.589 #kJ/mol 97MAR/SMI -# Enthalpy of formation: -1523.151 kJ/mol - -analytic -86.58448E-2 00.00000E+0 -16.50008E+2 00.00000E+0 00.00000E+0 +K+ - H+ + H2(PO4)- = K(HPO4)- + log_k -6.4 #97MAR/SMI + delta_h 31.589 #kJ/mol 97MAR/SMI +# Enthalpy of formation: -1523.151 kJ/mol + -analytic -86.58448E-2 00E+0 -16.50008E+2 00E+0 00E+0 -+1.000K+ +1.000IO3- = K(IO3) - log_k +0.02 #estimation NEA87 08/2/95 - -analytic 20.00000E-3 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +K+ + IO3- = K(IO3) + log_k 0.02 #estimation NEA87 08/2/95 + -analytic 20E-3 00E+0 00E+0 00E+0 00E+0 -+1.000K+ +1.000Nta-3 = K(Nta)-2 - log_k +1.30 #95AKR/BOU - -analytic 13.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +K+ + Nta-3 = K(Nta)-2 + log_k 1.3 #95AKR/BOU + -analytic 13E-1 00E+0 00E+0 00E+0 00E+0 -+1.000K+ +1.000Pyrophos-4 = K(Pyrophos)-3 - log_k +2.10 #76MAR/SMI - delta_h +7.113 #kJ/mol 76MAR/SMI - -analytic 33.46144E-1 00.00000E+0 -37.15379E+1 00.00000E+0 00.00000E+0 +K+ + Pyrophos-4 = K(Pyrophos)-3 + log_k 2.1 #76MAR/SMI + delta_h 7.113 #kJ/mol 76MAR/SMI + -analytic 33.46144E-1 00E+0 -37.15379E+1 00E+0 00E+0 -+1.000K+ +1.000I- = KI - log_k -1.57 - delta_h +9.011 #kJ/mol +K+ + I- = KI + log_k -1.57 + delta_h 9.011 #kJ/mol # Enthalpy of formation: -299.909 kJ/mol 92JOH/OEL - -analytic 86.59435E-4 00.00000E+0 -47.06773E+1 00.00000E+0 00.00000E+0 + -analytic 86.59435E-4 00E+0 -47.06773E+1 00E+0 00E+0 -+1.000K+ -2.000H+ +1.000H2(PO4)- = KPO4-2 - log_k -18.26 #97MAR/SMI - -analytic -18.26000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +K+ - 2 H+ + H2(PO4)- = KPO4-2 + log_k -18.26 #97MAR/SMI + -analytic -18.26E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Mg+2 +1.000Cit-3 = Mg(Cit)- - log_k +4.81 #05HUM/AND - -analytic 48.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mg+2 + Cit-3 = Mg(Cit)- + log_k 4.81 #05HUM/AND + -analytic 48.1E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Mg+2 +1.000CO3-2 = Mg(CO3) - log_k +2.98 #97SVE/SHO - delta_h +8.810 #kJ/mol -# Enthalpy of formation: -1133.420 kJ/mol - -analytic 45.23446E-1 00.00000E+0 -46.01783E+1 00.00000E+0 00.00000E+0 +Mg+2 + CO3-2 = Mg(CO3) + log_k 2.98 #97SVE/SHO + delta_h 8.81 #kJ/mol +# Enthalpy of formation: -1133.420 kJ/mol + -analytic 45.23446E-1 00E+0 -46.01783E+1 00E+0 00E+0 -+1.000Mg+2 +1.000Edta-4 = Mg(Edta)-2 - log_k +10.90 #05HUM/AND - delta_h +19.800 #kJ/mol 05HUM/AND -# Enthalpy of formation: -2152.000 kJ/mol - -analytic 14.36881E+0 00.00000E+0 -10.34226E+2 00.00000E+0 00.00000E+0 +Mg+2 + Edta-4 = Mg(Edta)-2 + log_k 10.9 #05HUM/AND + delta_h 19.8 #kJ/mol 05HUM/AND +# Enthalpy of formation: -2152.000 kJ/mol + -analytic 14.36881E+0 00E+0 -10.34226E+2 00E+0 00E+0 -+1.000Mg+2 +2.000H+ +1.000Cit-3 = Mg(H2Cit)+ - log_k +12.45 #05HUM/AND - -analytic 12.45000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mg+2 + 2 H+ + Cit-3 = Mg(H2Cit)+ + log_k 12.45 #05HUM/AND + -analytic 12.45E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Mg+2 +1.000H2(PO4)- = Mg(H2PO4)+ - log_k +1.17 #81TUR/WHI - delta_h +13.514 #kJ/mol 96BOU1 -# Enthalpy of formation: -1756.086 kJ/mol - -analytic 35.37551E-1 00.00000E+0 -70.58854E+1 00.00000E+0 00.00000E+0 +Mg+2 + H2(PO4)- = Mg(H2PO4)+ + log_k 1.17 #81TUR/WHI + delta_h 13.514 #kJ/mol 96BOU1 +# Enthalpy of formation: -1756.086 kJ/mol + -analytic 35.37551E-1 00E+0 -70.58854E+1 00E+0 00E+0 -+1.000Mg+2 -1.000H+ +1.000H4(SiO4) = Mg(H3SiO4)+ - log_k -8.58 #97SVE/SHO - delta_h +27.114 #kJ/mol -# Enthalpy of formation: -1901.080 kJ/mol - -analytic -38.29831E-1 00.00000E+0 -14.16263E+2 00.00000E+0 00.00000E+0 +Mg+2 - H+ + H4(SiO4) = Mg(H3SiO4)+ + log_k -8.58 #97SVE/SHO + delta_h 27.114 #kJ/mol +# Enthalpy of formation: -1901.080 kJ/mol + -analytic -38.29831E-1 00E+0 -14.16263E+2 00E+0 00E+0 -+1.000Mg+2 +1.000H+ +1.000Cit-3 = Mg(HCit) - log_k +8.96 #05HUM/AND - -analytic 89.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mg+2 + H+ + Cit-3 = Mg(HCit) + log_k 8.96 #05HUM/AND + -analytic 89.6E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Mg+2 +1.000H+ +1.000CO3-2 = Mg(HCO3)+ - log_k +11.37 #95SHO/KOR - delta_h -12.888 #kJ/mol -# Enthalpy of formation: -1155.118 kJ/mol - -analytic 91.12119E-1 00.00000E+0 67.31871E+1 00.00000E+0 00.00000E+0 +Mg+2 + H+ + CO3-2 = Mg(HCO3)+ + log_k 11.37 #95SHO/KOR + delta_h -12.888 #kJ/mol +# Enthalpy of formation: -1155.118 kJ/mol + -analytic 91.12119E-1 00E+0 67.31871E+1 00E+0 00E+0 -+1.000Mg+2 +1.000H+ +1.000Edta-4 = Mg(HEdta)- - log_k +15.40 #05HUM/AND - -analytic 15.40000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mg+2 + H+ + Edta-4 = Mg(HEdta)- + log_k 15.4 #05HUM/AND + -analytic 15.4E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Mg+2 +1.000HGlu- = Mg(HGlu)+ - log_k +0.81 #19KUT/DUD - -analytic 81.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mg+2 + HGlu- = Mg(HGlu)+ + log_k 0.81 #19KUT/DUD + -analytic 81E-2 00E+0 00E+0 00E+0 00E+0 -+1.000Mg+2 +1.000HIsa- = Mg(HIsa)+ - log_k +0.81 #Analogy with Mg(HGlu)+ - -analytic 81.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mg+2 + HIsa- = Mg(HIsa)+ + log_k 0.81 #Analogy with Mg(HGlu)+ + -analytic 81E-2 00E+0 00E+0 00E+0 00E+0 -+1.000Mg+2 +1.000H+ +1.000Malonate-2 = Mg(HMalonate)+ - log_k +7.05 #13GRI/CAM - -analytic 70.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mg+2 + H+ + Malonate-2 = Mg(HMalonate)+ + log_k 7.05 #13GRI/CAM + -analytic 70.5E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Mg+2 -1.000H+ +1.000H2(PO4)- = Mg(HPO4) - log_k -4.30 #76SMI/MAR - delta_h +16.152 #kJ/mol 76SMI/MAR -# Enthalpy of formation: -1753.448 kJ/mol - -analytic -14.70291E-1 00.00000E+0 -84.36777E+1 00.00000E+0 00.00000E+0 +Mg+2 - H+ + H2(PO4)- = Mg(HPO4) + log_k -4.3 #76SMI/MAR + delta_h 16.152 #kJ/mol 76SMI/MAR +# Enthalpy of formation: -1753.448 kJ/mol + -analytic -14.70291E-1 00E+0 -84.36777E+1 00E+0 00E+0 -+1.000Mg+2 +1.000H+ +1.000Succinat-2 = Mg(HSuccinat)+ - log_k +6.72 #13GRI/CAM - -analytic 67.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mg+2 + H+ + Succinat-2 = Mg(HSuccinat)+ + log_k 6.72 #13GRI/CAM + -analytic 67.2E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Mg+2 +1.000IO3- = Mg(IO3)+ - log_k +0.70 #estimation NEA87 08/2/95 ; - -analytic 70.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mg+2 + IO3- = Mg(IO3)+ + log_k 0.7 #estimation NEA87 08/2/95 + -analytic 70E-2 00E+0 00E+0 00E+0 00E+0 -+1.000Mg+2 +1.000Malonate-2 = Mg(Malonate) - log_k +2.86 #76KLA/OST - -analytic 28.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mg+2 + Malonate-2 = Mg(Malonate) + log_k 2.86 #76KLA/OST + -analytic 28.6E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Mg+2 +1.000NH3 = Mg(NH3)+2 - log_k +0.10 - delta_h +0.022 #kJ/mol +Mg+2 + NH3 = Mg(NH3)+2 + log_k 0.1 + delta_h 0.022 #kJ/mol # Enthalpy of formation: -548.148 kJ/mol 03-91 MINTEQL-PSI - -analytic 10.38542E-2 00.00000E+0 -11.49140E-1 00.00000E+0 00.00000E+0 + -analytic 10.38542E-2 00E+0 -11.4914E-1 00E+0 00E+0 -+1.000Mg+2 +2.000NH3 = Mg(NH3)2+2 - log_k +0.00 - delta_h +0.044 #kJ/mol +Mg+2 + 2 NH3 = Mg(NH3)2+2 + log_k 0 + delta_h 0.044 #kJ/mol # Enthalpy of formation: -629.296 kJ/mol 03-91 MINTEQL-PSI - -analytic 77.08469E-4 00.00000E+0 -22.98280E-1 00.00000E+0 00.00000E+0 + -analytic 77.08469E-4 00E+0 -22.9828E-1 00E+0 00E+0 -+1.000Mg+2 +3.000NH3 = Mg(NH3)3+2 - log_k -0.30 - delta_h +0.066 #kJ/mol +Mg+2 + 3 NH3 = Mg(NH3)3+2 + log_k -0.3 + delta_h 0.066 #kJ/mol # Enthalpy of formation: -710.444 kJ/mol 03-91 MINTEQL-PSI - -analytic -28.84373E-2 00.00000E+0 -34.47420E-1 00.00000E+0 00.00000E+0 + -analytic -28.84373E-2 00E+0 -34.4742E-1 00E+0 00E+0 -+1.000Mg+2 +4.000NH3 = Mg(NH3)4+2 - log_k -1.00 - delta_h +0.088 #kJ/mol +Mg+2 + 4 NH3 = Mg(NH3)4+2 + log_k -1 + delta_h 0.088 #kJ/mol # Enthalpy of formation: -791.592 kJ/mol 03-91 MINTEQL-PSI - -analytic -98.45831E-2 00.00000E+0 -45.96560E-1 00.00000E+0 00.00000E+0 + -analytic -98.45831E-2 00E+0 -45.9656E-1 00E+0 00E+0 -+1.000Mg+2 +1.000Nta-3 = Mg(Nta)- - log_k +6.79 #95AKR/BOU - -analytic 67.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mg+2 + Nta-3 = Mg(Nta)- + log_k 6.79 #95AKR/BOU + -analytic 67.9E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Mg+2 -1.000H+ +1.000HGlu- +1.000H2O = Mg(OH)(HGlu) - log_k -9.10 #19KUT/DUD - -analytic -91.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mg+2 - H+ + HGlu- + H2O = Mg(OH)(HGlu) + log_k -9.1 #19KUT/DUD + -analytic -91E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Mg+2 -1.000H+ +1.000HIsa- +1.000H2O = Mg(OH)(HIsa) - log_k -9.10 #Analogy with Mg(OH)(HGlu) - -analytic -91.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mg+2 - H+ + HIsa- + H2O = Mg(OH)(HIsa) + log_k -9.1 #Analogy with Mg(OH)(HGlu) + -analytic -91E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Mg+2 -1.000H+ +1.000H2O = Mg(OH)+ - log_k -11.68 #97SHO/SAS2; Uncertainty to include available data. - delta_h +62.834 #kJ/mol -# Enthalpy of formation: -689.995 kJ/mol - -analytic -67.19557E-2 00.00000E+0 -32.82048E+2 00.00000E+0 00.00000E+0 +Mg+2 - H+ + H2O = Mg(OH)+ + log_k -11.68 #97SHO/SAS2; Uncertainty to include available data. + delta_h 62.834 #kJ/mol +# Enthalpy of formation: -689.995 kJ/mol + -analytic -67.19557E-2 00E+0 -32.82048E+2 00E+0 00E+0 -+1.000Mg+2 -2.000H+ +1.000HGlu- +2.000H2O = Mg(OH)2(HGlu)- - log_k -20.44 #19KUT/DUD - -analytic -20.44000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mg+2 - 2 H+ + HGlu- + 2 H2O = Mg(OH)2(HGlu)- + log_k -20.44 #19KUT/DUD + -analytic -20.44E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Mg+2 -2.000H+ +1.000HIsa- +2.000H2O = Mg(OH)2(HIsa)- - log_k -20.44 #Analogy with Mg(OH)2(HGlu)- - -analytic -20.44000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mg+2 - 2 H+ + HIsa- + 2 H2O = Mg(OH)2(HIsa)- + log_k -20.44 #Analogy with Mg(OH)2(HGlu)- + -analytic -20.44E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Mg+2 +1.000Ox-2 = Mg(Ox) - log_k +3.56 #05HUM/AND - -analytic 35.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mg+2 + Ox-2 = Mg(Ox) + log_k 3.56 #05HUM/AND + -analytic 35.6E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Mg+2 +2.000Ox-2 = Mg(Ox)2-2 - log_k +5.17 #05HUM/AND - -analytic 51.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mg+2 + 2 Ox-2 = Mg(Ox)2-2 + log_k 5.17 #05HUM/AND + -analytic 51.7E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Mg+2 -2.000H+ +1.000H2(PO4)- = Mg(PO4)- - log_k -14.71 #81TUR/WHI - delta_h +31.170 #kJ/mol 96BOU1 -# Enthalpy of formation: -1738.430 kJ/mol - -analytic -92.49250E-1 00.00000E+0 -16.28122E+2 00.00000E+0 00.00000E+0 +Mg+2 - 2 H+ + H2(PO4)- = Mg(PO4)- + log_k -14.71 #81TUR/WHI + delta_h 31.17 #kJ/mol 96BOU1 +# Enthalpy of formation: -1738.430 kJ/mol + -analytic -92.4925E-1 00E+0 -16.28122E+2 00E+0 00E+0 -+1.000Mg+2 +1.000Pyrophos-4 = Mg(Pyrophos)-2 - log_k +7.20 #76SMI/MAR - delta_h +12.540 #kJ/mol - -analytic 93.96914E-1 00.00000E+0 -65.50098E+1 00.00000E+0 00.00000E+0 +Mg+2 + Pyrophos-4 = Mg(Pyrophos)-2 + log_k 7.2 #76SMI/MAR + delta_h 12.54 #kJ/mol + -analytic 93.96914E-1 00E+0 -65.50098E+1 00E+0 00E+0 -+1.000Mg+2 +1.000S2O3-2 = Mg(S2O3) - log_k +1.82 #76SMI/MAR - -analytic 18.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mg+2 + S2O3-2 = Mg(S2O3) + log_k 1.82 #76SMI/MAR + -analytic 18.2E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Mg+2 +1.000SeO4-2 = Mg(SeO4) - log_k +2.20 #05OLI/NOL - delta_h -6.614 #kJ/mol -# Enthalpy of formation: -1077.114 kJ/mol - -analytic 10.41277E-1 00.00000E+0 34.54733E+1 00.00000E+0 00.00000E+0 +Mg+2 + SeO4-2 = Mg(SeO4) + log_k 2.2 #05OLI/NOL + delta_h -6.614 #kJ/mol +# Enthalpy of formation: -1077.114 kJ/mol + -analytic 10.41277E-1 00E+0 34.54733E+1 00E+0 00E+0 -+1.000Mg+2 +1.000SO4-2 = Mg(SO4) - log_k +2.23 #76SMI/MAR - delta_h +5.858 #kJ/mol 76SMI/MAR -# Enthalpy of formation: -1370.482 kJ/mol - -analytic 32.56278E-1 00.00000E+0 -30.59847E+1 00.00000E+0 00.00000E+0 +Mg+2 + SO4-2 = Mg(SO4) + log_k 2.23 #76SMI/MAR + delta_h 5.858 #kJ/mol 76SMI/MAR +# Enthalpy of formation: -1370.482 kJ/mol + -analytic 32.56278E-1 00E+0 -30.59847E+1 00E+0 00E+0 -+1.000Mg+2 +1.000Succinat-2 = Mg(Succinat) - log_k +2.27 #13GRI/CAM - -analytic 22.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mg+2 + Succinat-2 = Mg(Succinat) + log_k 2.27 #13GRI/CAM + -analytic 22.7E-1 00E+0 00E+0 00E+0 00E+0 -+2.000Mg+2 +1.000UO2+2 +3.000CO3-2 = Mg2UO2(CO3)3 - log_k +27.10 #20GRE/GAO - -analytic 27.10000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 Mg+2 + UO2+2 + 3 CO3-2 = Mg2UO2(CO3)3 + log_k 27.1 #20GRE/GAO + -analytic 27.1E+0 00E+0 00E+0 00E+0 00E+0 -+4.000Mg+2 -4.000H+ +4.000H2O = Mg4(OH)4+4 - log_k -39.75 #76BAE/MES - delta_h +229.186 #kJ/mol -# Enthalpy of formation: -2782.132 kJ/mol - -analytic 40.16637E-2 00.00000E+0 -11.97122E+3 00.00000E+0 00.00000E+0 +4 Mg+2 - 4 H+ + 4 H2O = Mg4(OH)4+4 + log_k -39.75 #76BAE/MES + delta_h 229.186 #kJ/mol +# Enthalpy of formation: -2782.132 kJ/mol + -analytic 40.16637E-2 00E+0 -11.97122E+3 00E+0 00E+0 -+1.000Mg+2 +1.000B(OH)4- = MgB(OH)4+ - log_k +1.60 #97CRO - -analytic 16.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mg+2 + B(OH)4- = MgB(OH)4+ + log_k 1.6 #97CRO + -analytic 16E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Mg+2 +1.000Br- = MgBr+ - log_k -0.14 #88CHA/NEW - -analytic -14.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mg+2 + Br- = MgBr+ + log_k -0.14 #88CHA/NEW + -analytic -14E-2 00E+0 00E+0 00E+0 00E+0 -+1.000Mg+2 +1.000Cl- = MgCl+ - log_k +0.35 #96BOU1 - delta_h -1.728 #kJ/mol -# Enthalpy of formation: -635.808 kJ/mol - -analytic 47.26740E-3 00.00000E+0 90.25973E+0 00.00000E+0 00.00000E+0 +Mg+2 + Cl- = MgCl+ + log_k 0.35 #96BOU1 + delta_h -1.728 #kJ/mol +# Enthalpy of formation: -635.808 kJ/mol + -analytic 47.2674E-3 00E+0 90.25973E+0 00E+0 00E+0 -+1.000Mg+2 +1.000F- = MgF+ - log_k +1.80 #96BOU - delta_h +13.389 #kJ/mol 96BOU -# Enthalpy of formation: -788.961 kJ/mol - -analytic 41.45652E-1 00.00000E+0 -69.93562E+1 00.00000E+0 00.00000E+0 +Mg+2 + F- = MgF+ + log_k 1.8 #96BOU + delta_h 13.389 #kJ/mol 96BOU +# Enthalpy of formation: -788.961 kJ/mol + -analytic 41.45652E-1 00E+0 -69.93562E+1 00E+0 00E+0 -+1.000Mg+2 +1.000I- = MgI+ - log_k +0.18 #92JOH/OEL - -analytic 18.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mg+2 + I- = MgI+ + log_k 0.18 #92JOH/OEL + -analytic 18E-2 00E+0 00E+0 00E+0 00E+0 -+1.000Mg+2 +2.000I- = MgI2 - log_k +0.03 #92JOH/OEL - -analytic 30.00000E-3 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mg+2 + 2 I- = MgI2 + log_k 0.03 #92JOH/OEL + -analytic 30E-3 00E+0 00E+0 00E+0 00E+0 -+1.000Mg+2 +1.000UO2+2 +3.000CO3-2 = MgUO2(CO3)3-2 - log_k +26.20 #20GRE/GAO - delta_h -50.900 #kJ/mol 21SHA/REI -# Enthalpy of formation: -3562.590 kJ/mol - -analytic 17.28270E+0 00.00000E+0 26.58692E+2 00.00000E+0 00.00000E+0 +Mg+2 + UO2+2 + 3 CO3-2 = MgUO2(CO3)3-2 + log_k 26.2 #20GRE/GAO + delta_h -50.9 #kJ/mol 21SHA/REI +# Enthalpy of formation: -3562.590 kJ/mol + -analytic 17.2827E+0 00E+0 26.58692E+2 00E+0 00E+0 -+1.000Mn+2 +1.000CO3-2 = Mn(CO3) - log_k +6.50 #96FAL/REA - -analytic 65.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mn+2 + CO3-2 = Mn(CO3) + log_k 6.5 #96FAL/REA + -analytic 65E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Mn+2 +1.000H+ +1.000CO3-2 = Mn(HCO3)+ - log_k +11.61 #95CHI - -analytic 11.61000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mn+2 + H+ + CO3-2 = Mn(HCO3)+ + log_k 11.61 #95CHI + -analytic 11.61E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Mn+2 -1.000H+ +1.000H2(PO4)- = Mn(HPO4) - log_k -3.26 #96FAL/REA - -analytic -32.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mn+2 - H+ + H2(PO4)- = Mn(HPO4) + log_k -3.26 #96FAL/REA + -analytic -32.6E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Mn+2 -2.000H+ +2.000H2(PO4)- = Mn(HPO4)2-2 - log_k -9.12 #96FAL/REA - -analytic -91.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mn+2 - 2 H+ + 2 H2(PO4)- = Mn(HPO4)2-2 + log_k -9.12 #96FAL/REA + -analytic -91.2E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Mn+2 +1.000IO3- = Mn(IO3)+ - log_k +0.84 #estimation NEA87 08/2/95 - -analytic 84.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mn+2 + IO3- = Mn(IO3)+ + log_k 0.84 #estimation NEA87 08/2/95 + -analytic 84E-2 00E+0 00E+0 00E+0 00E+0 -+1.000Mn+2 +2.000IO3- = Mn(IO3)2 - log_k +0.13 #estimation NEA87 08/2/95 - -analytic 13.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mn+2 + 2 IO3- = Mn(IO3)2 + log_k 0.13 #estimation NEA87 08/2/95 + -analytic 13E-2 00E+0 00E+0 00E+0 00E+0 -+1.000Mn+2 +1.000NH3 = Mn(NH3)+2 - log_k +0.70 #88CHA/NEW - -analytic 70.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mn+2 + NH3 = Mn(NH3)+2 + log_k 0.7 #88CHA/NEW + -analytic 70E-2 00E+0 00E+0 00E+0 00E+0 -+1.000Mn+2 +2.000NH3 = Mn(NH3)2+2 - log_k +1.20 #88CHA/NEW - -analytic 12.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mn+2 + 2 NH3 = Mn(NH3)2+2 + log_k 1.2 #88CHA/NEW + -analytic 12E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Mn+2 +1.000NO3- = Mn(NO3)+ - log_k +0.16 #96FAL/REA - -analytic 16.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mn+2 + NO3- = Mn(NO3)+ + log_k 0.16 #96FAL/REA + -analytic 16E-2 00E+0 00E+0 00E+0 00E+0 -+1.000Mn+2 +2.000NO3- = Mn(NO3)2 - log_k +0.50 #96FAL/REA - -analytic 50.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mn+2 + 2 NO3- = Mn(NO3)2 + log_k 0.5 #96FAL/REA + -analytic 50E-2 00E+0 00E+0 00E+0 00E+0 -+1.000Mn+2 -1.000H+ +1.000H2O = Mn(OH)+ - log_k -10.59 #95CHI - -analytic -10.59000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mn+2 - H+ + H2O = Mn(OH)+ + log_k -10.59 #95CHI + -analytic -10.59E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Mn+2 -2.000H+ +2.000H2O = Mn(OH)2 - log_k -22.20 #95CHI - -analytic -22.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mn+2 - 2 H+ + 2 H2O = Mn(OH)2 + log_k -22.2 #95CHI + -analytic -22.2E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Mn+2 -3.000H+ +3.000H2O = Mn(OH)3- - log_k -34.80 #95CHI - -analytic -34.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mn+2 - 3 H+ + 3 H2O = Mn(OH)3- + log_k -34.8 #95CHI + -analytic -34.8E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Mn+2 -4.000H+ +4.000H2O = Mn(OH)4-2 - log_k -48.30 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/91PEA/BER 11891 EN ; Nagra TR 91-18 (mai 1992, Hatches 3.0) (provient de la base 0391 MINEQL- PSY) - -analytic -48.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mn+2 - 4 H+ + 4 H2O = Mn(OH)4-2 + log_k -48.3 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/91PEA/BER 11891 EN; Nagra TR 91-18 (mai 1992, Hatches 3.0) (provient de la base 0391 MINEQL- PSY) + -analytic -48.3E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Mn+2 +1.000Pyrophos-4 = Mn(Pyrophos)-2 - log_k +6.00 #88CHA/NEW - -analytic 60.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mn+2 + Pyrophos-4 = Mn(Pyrophos)-2 + log_k 6 #88CHA/NEW + -analytic 60E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Mn+2 +1.000S2O3-2 = Mn(S2O3) - log_k +1.90 #88CHA/NEW - -analytic 19.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mn+2 + S2O3-2 = Mn(S2O3) + log_k 1.9 #88CHA/NEW + -analytic 19E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Mn+2 +1.000SeO4-2 = Mn(SeO4) - log_k +2.43 #05OLI/NOL - delta_h -1.560 #kJ/mol -# Enthalpy of formation: -825.861 kJ/mol - -analytic 21.56700E-1 00.00000E+0 81.48448E+0 00.00000E+0 00.00000E+0 +Mn+2 + SeO4-2 = Mn(SeO4) + log_k 2.43 #05OLI/NOL + delta_h -1.56 #kJ/mol +# Enthalpy of formation: -825.861 kJ/mol + -analytic 21.567E-1 00E+0 81.48448E+0 00E+0 00E+0 -+1.000Mn+2 +1.000SO4-2 = Mn(SO4) - log_k +2.25 #95CHI - delta_h +14.100 #kJ/mol 95CHI -# Enthalpy of formation: -1116.040 kJ/mol - -analytic 47.20214E-1 00.00000E+0 -73.64943E+1 00.00000E+0 00.00000E+0 +Mn+2 + SO4-2 = Mn(SO4) + log_k 2.25 #95CHI + delta_h 14.1 #kJ/mol 95CHI +# Enthalpy of formation: -1116.040 kJ/mol + -analytic 47.20214E-1 00E+0 -73.64943E+1 00E+0 00E+0 -+1.000Mn+2 -1.000e- = Mn+3 - log_k -25.51 #96FAL/REA - -analytic -25.51000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mn+2 - e- = Mn+3 + log_k -25.51 #96FAL/REA + -analytic -25.51E+0 00E+0 00E+0 00E+0 00E+0 -+2.000Mn+2 -1.000H+ +1.000H2O = Mn2(OH)+3 - log_k -10.10 #96FAL/REA - -analytic -10.10000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 Mn+2 - H+ + H2O = Mn2(OH)+3 + log_k -10.1 #96FAL/REA + -analytic -10.1E+0 00E+0 00E+0 00E+0 00E+0 -+2.000Mn+2 -3.000H+ +3.000H2O = Mn2(OH)3+ - log_k -24.90 #96FAL/REA - -analytic -24.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 Mn+2 - 3 H+ + 3 H2O = Mn2(OH)3+ + log_k -24.9 #96FAL/REA + -analytic -24.9E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Mn+2 +1.000Br- = MnBr+ - log_k +0.13 #88CHA/NEW - -analytic 13.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mn+2 + Br- = MnBr+ + log_k 0.13 #88CHA/NEW + -analytic 13E-2 00E+0 00E+0 00E+0 00E+0 -+1.000Mn+2 +1.000Cl- = MnCl+ - log_k +0.27 - delta_h +18.516 #kJ/mol +Mn+2 + Cl- = MnCl+ + log_k 0.27 + delta_h 18.516 #kJ/mol # Enthalpy of formation: -369.364 kJ/mol 97SVE/SHO - -analytic 35.13864E-1 00.00000E+0 -96.71580E+1 00.00000E+0 00.00000E+0 + -analytic 35.13864E-1 00E+0 -96.7158E+1 00E+0 00E+0 -+1.000Mn+2 +2.000Cl- = MnCl2 - log_k +0.25 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) - -analytic 25.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mn+2 + 2 Cl- = MnCl2 + log_k 0.25 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + -analytic 25E-2 00E+0 00E+0 00E+0 00E+0 -+1.000Mn+2 +3.000Cl- = MnCl3- - log_k -0.31 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) - -analytic -31.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mn+2 + 3 Cl- = MnCl3- + log_k -0.31 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + -analytic -31E-2 00E+0 00E+0 00E+0 00E+0 -+1.000Mn+2 +1.000F- = MnF+ - log_k +0.85 #96FAL/REA - -analytic 85.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mn+2 + F- = MnF+ + log_k 0.85 #96FAL/REA + -analytic 85E-2 00E+0 00E+0 00E+0 00E+0 -+1.000Mn+2 +2.000F- = MnF2 - log_k +9.04 #88CHA/NEW - -analytic 90.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mn+2 + 2 F- = MnF2 + log_k 9.04 #88CHA/NEW + -analytic 90.4E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Mn+2 +3.000F- = MnF3- - log_k +11.64 #88CHA/NEW - -analytic 11.64000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mn+2 + 3 F- = MnF3- + log_k 11.64 #88CHA/NEW + -analytic 11.64E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Mn+2 +4.000F- = MnF4-2 - log_k +13.40 #88CHA/NEW - -analytic 13.40000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mn+2 + 4 F- = MnF4-2 + log_k 13.4 #88CHA/NEW + -analytic 13.4E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Mn+2 +5.000F- = MnF5-3 - log_k +14.70 #88CHA/NEW - -analytic 14.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mn+2 + 5 F- = MnF5-3 + log_k 14.7 #88CHA/NEW + -analytic 14.7E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Mn+2 +6.000F- = MnF6-4 - log_k +15.50 #88CHA/NEW - -analytic 15.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mn+2 + 6 F- = MnF6-4 + log_k 15.5 #88CHA/NEW + -analytic 15.5E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Mn+2 +1.000I- = MnI+ - log_k +0.23 #92JOH/OEL - -analytic 23.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mn+2 + I- = MnI+ + log_k 0.23 #92JOH/OEL + -analytic 23E-2 00E+0 00E+0 00E+0 00E+0 -+1.000Mn+2 -8.000H+ -5.000e- +4.000H2O = MnO4- - log_k -127.81 - delta_h +822.710 #kJ/mol +Mn+2 - 8 H+ - 5 e- + 4 H2O = MnO4- + log_k -127.81 + delta_h 822.71 #kJ/mol # Enthalpy of formation: -541.410 kJ/mol 92JOH/OEL - -analytic 16.32260E+0 00.00000E+0 -42.97314E+3 00.00000E+0 00.00000E+0 + -analytic 16.3226E+0 00E+0 -42.97314E+3 00E+0 00E+0 -+1.000Mn+2 -8.000H+ -4.000e- +4.000H2O = MnO4-2 - log_k -118.43 - delta_h +711.416 #kJ/mol +Mn+2 - 8 H+ - 4 e- + 4 H2O = MnO4-2 + log_k -118.43 + delta_h 711.416 #kJ/mol # Enthalpy of formation: -652.704 kJ/mol 92JOH/OEL - -analytic 62.04733E-1 00.00000E+0 -37.15985E+3 00.00000E+0 00.00000E+0 + -analytic 62.04733E-1 00E+0 -37.15985E+3 00E+0 00E+0 -+1.000Mn+2 -8.000H+ -3.000e- +4.000H2O = MnO4-3 - log_k -113.00 #96FAL/REA - -analytic -11.30000E+1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mn+2 - 8 H+ - 3 e- + 4 H2O = MnO4-3 + log_k -113 #96FAL/REA + -analytic -11.3E+1 00E+0 00E+0 00E+0 00E+0 -+8.000H+ +3.000e- +1.000MoO4-2 -4.000H2O = Mo+3 - log_k +21.76 #68SAS/SIL - -analytic 21.76000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +8 H+ + 3 e- + MoO4-2 - 4 H2O = Mo+3 + log_k 21.76 #68SAS/SIL + -analytic 21.76E+0 00E+0 00E+0 00E+0 00E+0 -+34.000H+ +19.000MoO4-2 -17.000H2O = Mo19O59-4 - log_k +196.30 #68SAS/SIL - -analytic 19.63000E+1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +34 H+ + 19 MoO4-2 - 17 H2O = Mo19O59-4 + log_k 196.3 #68SAS/SIL + -analytic 19.63E+1 00E+0 00E+0 00E+0 00E+0 -+5.000H+ +2.000MoO4-2 -2.000H2O = Mo2O5(OH)+ - log_k +19.00 #68SAS/SIL - -analytic 19.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +5 H+ + 2 MoO4-2 - 2 H2O = Mo2O5(OH)+ + log_k 19 #68SAS/SIL + -analytic 19E+0 00E+0 00E+0 00E+0 00E+0 -+11.000H+ +7.000MoO4-2 -4.000H2O = Mo7O21(OH)3-3 - log_k +66.48 #68SAS/SIL, 64AVE/ANA - delta_h -222.589 #kJ/mol 68ARN/SZI in 76BAE/MES -# Enthalpy of formation: -6058.269 kJ/mol - -analytic 27.48408E+0 00.00000E+0 11.62663E+3 00.00000E+0 00.00000E+0 +11 H+ + 7 MoO4-2 - 4 H2O = Mo7O21(OH)3-3 + log_k 66.48 #68SAS/SIL, 64AVE/ANA + delta_h -222.589 #kJ/mol 68ARN/SZI in 76BAE/MES +# Enthalpy of formation: -6058.269 kJ/mol + -analytic 27.48408E+0 00E+0 11.62663E+3 00E+0 00E+0 -+10.000H+ +7.000MoO4-2 -4.000H2O = Mo7O22(OH)2-4 - log_k +62.71 #68SAS/SIL, 64AVE/ANA - delta_h -220.079 #kJ/mol 68ARN/SZI in 76BAE/MES -# Enthalpy of formation: -6055.759 kJ/mol - -analytic 24.15381E+0 00.00000E+0 11.49553E+3 00.00000E+0 00.00000E+0 +10 H+ + 7 MoO4-2 - 4 H2O = Mo7O22(OH)2-4 + log_k 62.71 #68SAS/SIL, 64AVE/ANA + delta_h -220.079 #kJ/mol 68ARN/SZI in 76BAE/MES +# Enthalpy of formation: -6055.759 kJ/mol + -analytic 24.15381E+0 00E+0 11.49553E+3 00E+0 00E+0 -+9.000H+ +7.000MoO4-2 -4.000H2O = Mo7O23(OH)-5 - log_k +57.21 #68SAS/SIL, 64AVE/ANA - delta_h -223.426 #kJ/mol 68ARN/SZI in 76BAE/MES -# Enthalpy of formation: -6059.106 kJ/mol - -analytic 18.06745E+0 00.00000E+0 11.67035E+3 00.00000E+0 00.00000E+0 +9 H+ + 7 MoO4-2 - 4 H2O = Mo7O23(OH)-5 + log_k 57.21 #68SAS/SIL, 64AVE/ANA + delta_h -223.426 #kJ/mol 68ARN/SZI in 76BAE/MES +# Enthalpy of formation: -6059.106 kJ/mol + -analytic 18.06745E+0 00E+0 11.67035E+3 00E+0 00E+0 -+8.000H+ +7.000MoO4-2 -4.000H2O = Mo7O24-6 - log_k +50.35 #68SAS/SIL, 64AVE/ANA - delta_h -234.304 #kJ/mol 68ARN/SZI in 76BAE/MES -# Enthalpy of formation: -6069.984 kJ/mol - -analytic 93.01701E-1 00.00000E+0 12.23855E+3 00.00000E+0 00.00000E+0 +8 H+ + 7 MoO4-2 - 4 H2O = Mo7O24-6 + log_k 50.35 #68SAS/SIL, 64AVE/ANA + delta_h -234.304 #kJ/mol 68ARN/SZI in 76BAE/MES +# Enthalpy of formation: -6069.984 kJ/mol + -analytic 93.01701E-1 00E+0 12.23855E+3 00E+0 00E+0 -+1.000Na+ +1.000CO3-2 = Na(CO3)- - log_k +1.27 #90NOR/PLU - delta_h +37.279 #kJ/mol 90NOR/PLU -# Enthalpy of formation: -878.291 kJ/mol - -analytic 78.01000E-1 00.00000E+0 -19.47218E+2 00.00000E+0 00.00000E+0 +Na+ + CO3-2 = Na(CO3)- + log_k 1.27 #90NOR/PLU + delta_h 37.279 #kJ/mol 90NOR/PLU +# Enthalpy of formation: -878.291 kJ/mol + -analytic 78.01E-1 00E+0 -19.47218E+2 00E+0 00E+0 -+1.000Na+ +1.000Edta-4 = Na(Edta)-3 - log_k +2.80 #05HUM/AND - delta_h -4.000 #kJ/mol 05HUM/AND -# Enthalpy of formation: -1949.140 kJ/mol - -analytic 20.99230E-1 00.00000E+0 20.89346E+1 00.00000E+0 00.00000E+0 +Na+ + Edta-4 = Na(Edta)-3 + log_k 2.8 #05HUM/AND + delta_h -4 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1949.140 kJ/mol + -analytic 20.9923E-1 00E+0 20.89346E+1 00E+0 00E+0 -+1.000Na+ +1.000H+ +1.000CO3-2 = Na(HCO3) - log_k +10.08 #90NOR/PLU - delta_h -26.127 #kJ/mol -# Enthalpy of formation: -941.697 kJ/mol - -analytic 55.02746E-1 00.00000E+0 13.64708E+2 00.00000E+0 00.00000E+0 +Na+ + H+ + CO3-2 = Na(HCO3) + log_k 10.08 #90NOR/PLU + delta_h -26.127 #kJ/mol +# Enthalpy of formation: -941.697 kJ/mol + -analytic 55.02746E-1 00E+0 13.64708E+2 00E+0 00E+0 -+1.000Na+ +1.000H+ +1.000Nta-3 = Na(HNta)- - log_k +10.32 #95AKR/BOU - -analytic 10.32000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Na+ + H+ + Nta-3 = Na(HNta)- + log_k 10.32 #95AKR/BOU + -analytic 10.32E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Na+ -1.000H+ +1.000H2(PO4)- = Na(HPO4)- - log_k -6.34 #97MAR/SMI - delta_h +34.936 #kJ/mol 97MAR/SMI -# Enthalpy of formation: -1508.004 kJ/mol - -analytic -21.94755E-2 00.00000E+0 -18.24834E+2 00.00000E+0 00.00000E+0 +Na+ - H+ + H2(PO4)- = Na(HPO4)- + log_k -6.34 #97MAR/SMI + delta_h 34.936 #kJ/mol 97MAR/SMI +# Enthalpy of formation: -1508.004 kJ/mol + -analytic -21.94755E-2 00E+0 -18.24834E+2 00E+0 00E+0 -+1.000Na+ +1.000IO3- = Na(IO3) - log_k +0.06 #estimation NEA87 08/2/95 - -analytic 60.00000E-3 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Na+ + IO3- = Na(IO3) + log_k 0.06 #estimation NEA87 08/2/95 + -analytic 60E-3 00E+0 00E+0 00E+0 00E+0 -+1.000Na+ +1.000Nta-3 = Na(Nta)-2 - log_k +1.88 #95AKR/BOU - -analytic 18.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Na+ + Nta-3 = Na(Nta)-2 + log_k 1.88 #95AKR/BOU + -analytic 18.8E-1 00E+0 00E+0 00E+0 00E+0 -+1.000Na+ +1.000S2O3-2 = Na(S2O3)- - log_k +0.61 - delta_h +4.656 #kJ/mol +Na+ + S2O3-2 = Na(S2O3)- + log_k 0.61 + delta_h 4.656 #kJ/mol # Enthalpy of formation: -887.970 kJ/mol 82WAG/EVA - -analytic 14.25696E-1 00.00000E+0 -24.31998E+1 00.00000E+0 00.00000E+0 + -analytic 14.25696E-1 00E+0 -24.31998E+1 00E+0 00E+0 -+2.000Na+ +1.000Pyrophos-4 = Na2(Pyrophos)-2 - log_k +2.29 #76SMI/MAR - delta_h +5.858 #kJ/mol 76SMI/MAR - -analytic 33.16278E-1 00.00000E+0 -30.59847E+1 00.00000E+0 00.00000E+0 +2 Na+ + Pyrophos-4 = Na2(Pyrophos)-2 + log_k 2.29 #76SMI/MAR + delta_h 5.858 #kJ/mol 76SMI/MAR + -analytic 33.16278E-1 00E+0 -30.59847E+1 00E+0 00E+0 -+1.000Na+ +1.000Al+3 -4.000H+ +4.000H2O = NaAl(OH)4 - log_k -23.63 - delta_h +190.348 #kJ/mol +Na+ + Al+3 - 4 H+ + 4 H2O = NaAl(OH)4 + log_k -23.63 + delta_h 190.348 #kJ/mol # Enthalpy of formation: -1731.712 kJ/mol 95POK/HEL - -analytic 97.17538E-1 00.00000E+0 -99.42568E+2 00.00000E+0 00.00000E+0 + -analytic 97.17538E-1 00E+0 -99.42568E+2 00E+0 00E+0 -+1.000Na+ +1.000B(OH)4- = NaB(OH)4 - log_k -0.10 - delta_h +1.226 #kJ/mol -# Enthalpy of formation: -1584.230 kJ/mol - -analytic 11.47860E-2 00.00000E+0 -64.03844E+0 00.00000E+0 00.00000E+0 +Na+ + B(OH)4- = NaB(OH)4 + log_k -0.1 + delta_h 1.226 #kJ/mol +# Enthalpy of formation: -1584.230 kJ/mol + -analytic 11.4786E-2 00E+0 -64.03844E+0 00E+0 00E+0 -+1.000Na+ +1.000F- = NaF - log_k -0.45 #96BOU - delta_h -12.552 #kJ/mol 96BOU -# Enthalpy of formation: -588.242 kJ/mol - -analytic -26.49016E-1 00.00000E+0 65.56366E+1 00.00000E+0 00.00000E+0 +Na+ + F- = NaF + log_k -0.45 #96BOU + delta_h -12.552 #kJ/mol 96BOU +# Enthalpy of formation: -588.242 kJ/mol + -analytic -26.49016E-1 00E+0 65.56366E+1 00E+0 00E+0 -+1.000Na+ +1.000H2(PO4)- = NaH2PO4 - log_k +0.41 #97MAR/SMI - -analytic 41.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Na+ + H2(PO4)- = NaH2PO4 + log_k 0.41 #97MAR/SMI + -analytic 41E-2 00E+0 00E+0 00E+0 00E+0 -+1.000Na+ +1.000I- = NaI - log_k -1.52 - delta_h +7.252 #kJ/mol +Na+ + I- = NaI + log_k -1.52 + delta_h 7.252 #kJ/mol # Enthalpy of formation: -289.868 kJ/mol 92JOH/OEL - -analytic -24.95041E-2 00.00000E+0 -37.87983E+1 00.00000E+0 00.00000E+0 + -analytic -24.95041E-2 00E+0 -37.87983E+1 00E+0 00E+0 -+1.000Na+ -2.000H+ +1.000H2(PO4)- = NaPO4-2 - log_k -18.07 #97MAR/SMI - -analytic -18.07000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Na+ - 2 H+ + H2(PO4)- = NaPO4-2 + log_k -18.07 #97MAR/SMI + -analytic -18.07E+0 00E+0 00E+0 00E+0 00E+0 -+3.000H+ +1.000Nb(OH)6- -3.000H2O = Nb(OH)3+2 - log_k +7.50 #97PEI/NGU - delta_h -10.230 #kJ/mol 97PEI/NGU -# Enthalpy of formation: -1078.398 kJ/mol - -analytic 57.07781E-1 00.00000E+0 53.43501E+1 00.00000E+0 00.00000E+0 +3 H+ + Nb(OH)6- - 3 H2O = Nb(OH)3+2 + log_k 7.5 #97PEI/NGU + delta_h -10.23 #kJ/mol 97PEI/NGU +# Enthalpy of formation: -1078.398 kJ/mol + -analytic 57.07781E-1 00E+0 53.43501E+1 00E+0 00E+0 -+2.000H+ +1.000Nb(OH)6- -2.000H2O = Nb(OH)4+ - log_k +6.64 #97PEI/NGU - delta_h -35.350 #kJ/mol 97PEI/NGU -# Enthalpy of formation: -1389.348 kJ/mol - -analytic 44.69458E-2 00.00000E+0 18.46459E+2 00.00000E+0 00.00000E+0 +2 H+ + Nb(OH)6- - 2 H2O = Nb(OH)4+ + log_k 6.64 #97PEI/NGU + delta_h -35.35 #kJ/mol 97PEI/NGU +# Enthalpy of formation: -1389.348 kJ/mol + -analytic 44.69458E-2 00E+0 18.46459E+2 00E+0 00E+0 -+1.000H+ +1.000Nb(OH)6- -1.000H2O = Nb(OH)5 - log_k +5.08 #97PEI/NGU - delta_h -13.390 #kJ/mol 97PEI/NGU -# Enthalpy of formation: -1653.218 kJ/mol - -analytic 27.34173E-1 00.00000E+0 69.94084E+1 00.00000E+0 00.00000E+0 +H+ + Nb(OH)6- - H2O = Nb(OH)5 + log_k 5.08 #97PEI/NGU + delta_h -13.39 #kJ/mol 97PEI/NGU +# Enthalpy of formation: -1653.218 kJ/mol + -analytic 27.34173E-1 00E+0 69.94084E+1 00E+0 00E+0 --1.000H+ +1.000Nb(OH)6- +1.000H2O = Nb(OH)7-2 - log_k -8.88 #97PEI/NGU - delta_h +10.170 #kJ/mol 97PEI/NGU -# Enthalpy of formation: -2201.318 kJ/mol - -analytic -70.98292E-1 00.00000E+0 -53.12161E+1 00.00000E+0 00.00000E+0 +- H+ + Nb(OH)6- + H2O = Nb(OH)7-2 + log_k -8.88 #97PEI/NGU + delta_h 10.17 #kJ/mol 97PEI/NGU +# Enthalpy of formation: -2201.318 kJ/mol + -analytic -70.98292E-1 00E+0 -53.12161E+1 00E+0 00E+0 -+5.000H+ +1.000Nb(OH)6- +1.000Cit-3 -4.000H2O = NbO2(H3Cit)+ - log_k +25.64 #95AKR/BOU - -analytic 25.64000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +5 H+ + Nb(OH)6- + Cit-3 - 4 H2O = NbO2(H3Cit)+ + log_k 25.64 #95AKR/BOU + -analytic 25.64E+0 00E+0 00E+0 00E+0 00E+0 -+3.000H+ +1.000Nb(OH)6- +1.000Ox-2 -4.000H2O = NbO2(HOx) - log_k +13.70 #95AKR/BOU - -analytic 13.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +3 H+ + Nb(OH)6- + Ox-2 - 4 H2O = NbO2(HOx) + log_k 13.7 #95AKR/BOU + -analytic 13.7E+0 00E+0 00E+0 00E+0 00E+0 -+4.000H+ +1.000Nb(OH)6- +2.000Ox-2 -4.000H2O = NbO2(HOx)2- - log_k +20.96 #95AKR/BOU - -analytic 20.96000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +4 H+ + Nb(OH)6- + 2 Ox-2 - 4 H2O = NbO2(HOx)2- + log_k 20.96 #95AKR/BOU + -analytic 20.96E+0 00E+0 00E+0 00E+0 00E+0 -+2.000H+ +1.000Nb(OH)6- +1.000Ox-2 -4.000H2O = NbO2(Ox)- - log_k +10.94 #95AKR/BOU - -analytic 10.94000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 H+ + Nb(OH)6- + Ox-2 - 4 H2O = NbO2(Ox)- + log_k 10.94 #95AKR/BOU + -analytic 10.94E+0 00E+0 00E+0 00E+0 00E+0 -+1.000H+ +1.000NH3 = NH4+ - log_k +9.24 - delta_h -52.090 #kJ/mol +H+ + NH3 = NH4+ + log_k 9.24 + delta_h -52.09 #kJ/mol # Enthalpy of formation: -133.260 kJ/mol 92GRE/FUG - -analytic 11.42237E-2 00.00000E+0 27.20850E+2 00.00000E+0 00.00000E+0 - -+1.000Ni+2 +1.000Acetate- = Ni(Acetate)+ - log_k +1.34 #11RIC/GRI - delta_h -8.761 #kJ/mol -# Enthalpy of formation: -549.783 kJ/mol - -analytic -19.48613E-2 00.00000E+0 45.76189E+1 00.00000E+0 00.00000E+0 - -+1.000Ni+2 +1.000Cit-3 = Ni(Cit)- - log_k +6.76 #05HUM/AND - -analytic 67.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ni+2 +2.000Cit-3 = Ni(Cit)2-4 - log_k +8.50 #05HUM/AND - -analytic 85.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ni+2 +1.000CO3-2 = Ni(CO3) - log_k +4.20 #03BAE/BRA in 05GAM/BUG - delta_h +3.546 #kJ/mol -# Enthalpy of formation: -726.696 kJ/mol - -analytic 48.21233E-1 00.00000E+0 -18.52205E+1 00.00000E+0 00.00000E+0 - -+1.000Ni+2 +2.000CO3-2 = Ni(CO3)2-2 - log_k +6.20 #03BAE/BRA; Uncertainty 03HUM/CUR - -analytic 62.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ni+2 +1.000Edta-4 = Ni(Edta)-2 - log_k +20.54 #05HUM/AND - delta_h -26.100 #kJ/mol 05HUM/AND -# Enthalpy of formation: -1785.912 kJ/mol - -analytic 15.96748E+0 00.00000E+0 13.63298E+2 00.00000E+0 00.00000E+0 - -+1.000Ni+2 +2.000H+ +1.000Cit-3 = Ni(H2Cit)+ - log_k +13.19 #05HUM/AND - -analytic 13.19000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ni+2 +1.000H+ +1.000Cit-3 = Ni(HCit) - log_k +10.52 #05HUM/BER - -analytic 10.52000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ni+2 +1.000H+ +1.000CO3-2 = Ni(HCO3)+ - log_k +11.73 #03BAE/BRA; Uncertainty 03HUM/CUR - -analytic 11.73000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ni+2 +1.000H+ +1.000Edta-4 = Ni(HEdta)- - log_k +24.20 #05HUM/AND - -analytic 24.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ni+2 -1.000H+ +1.000H2(PO4)- = Ni(HPO4) - log_k -4.16 #05GAM/BUG - -analytic -41.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ni+2 +2.000HS- = Ni(HS)2 - log_k +11.10 #02HUM/BER - -analytic 11.10000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ni+2 +1.000Malonate-2 = Ni(Malonate) - log_k +4.39 #13GRI/CAM - -analytic 43.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ni+2 +2.000Malonate-2 = Ni(Malonate)2-2 - log_k +8.15 #98KHA/RAD - -analytic 81.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ni+2 +1.000NH3 = Ni(NH3)+2 - log_k +2.61 #70LET - -analytic 26.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ni+2 +2.000NH3 = Ni(NH3)2+2 - log_k +4.76 #70LET - -analytic 47.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ni+2 +3.000NH3 = Ni(NH3)3+2 - log_k +6.79 #70LET - -analytic 67.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ni+2 +4.000NH3 = Ni(NH3)4+2 - log_k +8.34 #70LET - -analytic 83.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ni+2 +1.000NO3- = Ni(NO3)+ - log_k +0.50 #05GAM/BUG - -analytic 50.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ni+2 +2.000NO3- = Ni(NO3)2 - log_k -0.60 #76SMI/MAR in 89BAE/McK; Uncertainty is by analogy with Ni(NO3)+ and is preliminary. - -analytic -60.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ni+2 +1.000Nta-3 = Ni(Nta)- - log_k +12.75 #95AKR/BOU - -analytic 12.75000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ni+2 +2.000Nta-3 = Ni(Nta)2-4 - log_k +16.95 #95AKR/BOU - -analytic 16.95000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ni+2 -1.000H+ +1.000Edta-4 +1.000H2O = Ni(OH)(Edta)-3 - log_k +6.50 #04FEL/QAF - -analytic 65.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ni+2 -1.000H+ +1.000HIsa- +1.000H2O = Ni(OH)(HIsa) - log_k -6.50 #18GON/GAO - -analytic -65.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ni+2 -1.000H+ +1.000Nta-3 +1.000H2O = Ni(OH)(Nta)-2 - log_k +1.47 #95AKR/BOU - -analytic 14.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ni+2 -1.000H+ +1.000H2O = Ni(OH)+ - log_k -9.54 #05GAM/BUG - delta_h +53.800 #kJ/mol 05GAM/BUG -# Enthalpy of formation: -287.042 kJ/mol - -analytic -11.46446E-2 00.00000E+0 -28.10170E+2 00.00000E+0 00.00000E+0 - -+1.000Ni+2 -2.000H+ +2.000H2O = Ni(OH)2 - log_k -18.00 #49GAY/GAR reevaluated in 05GAM/BUG - -analytic -18.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ni+2 -2.000H+ +1.000HIsa- +2.000H2O = Ni(OH)2(HIsa)- - log_k -17.60 #18GON/GAO - -analytic -17.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ni+2 -3.000H+ +1.000H2(PO4)- +2.000H2O = Ni(OH)2(HPO4)-2 - log_k -23.24 #95LEM - -analytic -23.24000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ni+2 -3.000H+ +1.000HIsa- +3.000H2O = Ni(OH)3(HIsa)-2 - log_k -31.00 #18GON/GAO - -analytic -31.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ni+2 +1.000Ox-2 = Ni(Ox) - log_k +5.19 #05HUM/AND - delta_h +0.000 #kJ/mol 05HUM/AND -# Enthalpy of formation: -885.672 kJ/mol - -analytic 51.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ni+2 +2.000Ox-2 = Ni(Ox)2-2 - log_k +7.64 #05HUM/AND - delta_h -7.800 #kJ/mol 05HUM/AND -# Enthalpy of formation: -1724.132 kJ/mol - -analytic 62.73499E-1 00.00000E+0 40.74224E+1 00.00000E+0 00.00000E+0 - -+1.000Ni+2 +1.000Phthalat-2 = Ni(Phthalat) - log_k +3.00 #11GRI/COL2 - -analytic 30.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ni+2 +1.000Pyrophos-4 = Ni(Pyrophos)-2 - log_k +8.73 #05GAM/BUG - -analytic 87.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ni+2 +1.000S2O3-2 = Ni(S2O3) - log_k +2.06 #51DEU/HEI in 64SIL/MAR - -analytic 20.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ni+2 +1.000SeO4-2 = Ni(SeO4) - log_k +2.67 #05OLI/NOL - delta_h -0.680 #kJ/mol -# Enthalpy of formation: -659.192 kJ/mol - -analytic 25.50869E-1 00.00000E+0 35.51887E+0 00.00000E+0 00.00000E+0 - -+1.000Ni+2 +1.000SO4-2 = Ni(SO4) - log_k +2.35 #05GAM/BUG - delta_h +5.660 #kJ/mol 05GAM/BUG -# Enthalpy of formation: -958.692 kJ/mol - -analytic 33.41589E-1 00.00000E+0 -29.56424E+1 00.00000E+0 00.00000E+0 - -+1.000Ni+2 +2.000SO4-2 = Ni(SO4)2-2 - log_k +3.01 #89BAE/McK - -analytic 30.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+2.000Ni+2 -1.000H+ +1.000H2O = Ni2(OH)+3 - log_k -10.60 #05GAM/BUG - delta_h +45.900 #kJ/mol 05GAM/BUG -# Enthalpy of formation: -349.954 kJ/mol - -analytic -25.58665E-1 00.00000E+0 -23.97524E+2 00.00000E+0 00.00000E+0 - -+4.000Ni+2 -4.000H+ +4.000H2O = Ni4(OH)4+4 - log_k -27.52 #05GAM/BUG - delta_h +190.000 #kJ/mol 05GAM/BUG -# Enthalpy of formation: -1173.368 kJ/mol - -analytic 57.66571E-1 00.00000E+0 -99.24391E+2 00.00000E+0 00.00000E+0 - -+1.000Ni+2 +1.000Cl- = NiCl+ - log_k +0.08 #05GAM/BUG - -analytic 80.00000E-3 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ni+2 +1.000F- = NiF+ - log_k +1.43 #05GAM/BUG - delta_h +9.500 #kJ/mol 05GAM/BUG -# Enthalpy of formation: -380.862 kJ/mol - -analytic 30.94329E-1 00.00000E+0 -49.62196E+1 00.00000E+0 00.00000E+0 - -+1.000Ni+2 +1.000H+ +1.000AsO4-3 = NiHAsO4 - log_k +14.50 - -analytic 14.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ni+2 +1.000H+ +1.000Pyrophos-4 = NiHPyrophos- - log_k +14.54 #05GAM/BUG - -analytic 14.54000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Ni+2 +1.000HS- = NiHS+ - log_k +5.50 #02HUM/BER - -analytic 55.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Np+4 +1.000Acetate- = Np(Acetate)+3 - log_k +5.83 #12GRI/GAR2 - -analytic 58.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Np+4 +2.000Acetate- = Np(Acetate)2+2 - log_k +10.00 #11RIC/GRI - -analytic 10.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Np+3 +1.000CO3-2 = Np(CO3)+ - log_k +7.67 #Estimated by correlation with An(III) in function of ionic radii - delta_h +19.064 #kJ/mol -# Enthalpy of formation: -1183.350 kJ/mol - -analytic 11.00987E+0 00.00000E+0 -99.57821E+1 00.00000E+0 00.00000E+0 - -+1.000Np+3 +2.000CO3-2 = Np(CO3)2- - log_k +12.60 #Estimated by correlation with An(III) in function of ionic radii - -analytic 12.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Np+3 +3.000CO3-2 = Np(CO3)3-3 - log_k +15.66 #01LEM/FUG - -analytic 15.66000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Np+4 +4.000CO3-2 = Np(CO3)4-4 - log_k +36.68 #01LEM/FUG - -analytic 36.68000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Np+4 +5.000CO3-2 = Np(CO3)5-6 - log_k +35.61 #01LEM/FUG - delta_h -1.595 #kJ/mol -# Enthalpy of formation: -3933.768 kJ/mol - -analytic 35.33057E+0 00.00000E+0 83.31265E+0 00.00000E+0 00.00000E+0 - -+1.000Np+4 +1.000Edta-4 = Np(Edta) - log_k +31.20 #05HUM/AND - -analytic 31.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Np+3 +1.000Edta-4 = Np(Edta)- - log_k +19.90 #Recommended in 05HUM/AND - -analytic 19.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Np+3 +1.000H2(PO4)- = Np(H2PO4)+2 - log_k +2.39 #Estimated by correlation with An(III) in function of ionic radii. - -analytic 23.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Np+3 +1.000H+ +1.000Edta-4 = Np(HEdta) - log_k +22.02 #Analogy with Pu(HEdta) - -analytic 22.02000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Np+3 -1.000H+ +1.000H2(PO4)- = Np(HPO4)+ - log_k -1.88 #Estimated by correlation with An(III) in function of ionic radii - -analytic -18.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Np+3 -2.000H+ +2.000H2(PO4)- = Np(HPO4)2- - log_k -5.61 #Estimated by correlation with An(III) in function of ionic radii - -analytic -56.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Np+4 +1.000NO3- = Np(NO3)+3 - log_k +1.90 #01LEM/FUG - -analytic 19.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Np+3 +1.000Nta-3 = Np(Nta) - log_k +13.00 #95AKR/BOU - -analytic 13.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Np+4 +1.000Nta-3 = Np(Nta)+ - log_k +20.70 #95AKR/BOU - -analytic 20.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Np+3 -1.000H+ +1.000H2O = Np(OH)+2 - log_k -6.80 #01LEM/FUG - delta_h +36.997 #kJ/mol -# Enthalpy of formation: -776.017 kJ/mol - -analytic -31.84038E-2 00.00000E+0 -19.32488E+2 00.00000E+0 00.00000E+0 - -+1.000Np+4 -1.000H+ +1.000H2O = Np(OH)+3 - log_k +0.55 #03GUI/FAN - delta_h +26.743 #kJ/mol -# Enthalpy of formation: -815.109 kJ/mol - -analytic 52.35172E-1 00.00000E+0 -13.96884E+2 00.00000E+0 00.00000E+0 - -+1.000Np+4 -2.000H+ +2.000CO3-2 +2.000H2O = Np(OH)2(CO3)2-2 - log_k +16.92 #99RAI/HES2 - -analytic 16.92000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Np+3 -2.000H+ +2.000H2O = Np(OH)2+ - log_k -17.00 #80ALL/KIP - delta_h +103.262 #kJ/mol -# Enthalpy of formation: -995.582 kJ/mol - -analytic 10.90726E-1 00.00000E+0 -53.93750E+2 00.00000E+0 00.00000E+0 - -+1.000Np+4 -2.000H+ +2.000H2O = Np(OH)2+2 - log_k +0.35 #03GUI/FAN - delta_h +44.742 #kJ/mol -# Enthalpy of formation: -1082.939 kJ/mol - -analytic 81.88462E-1 00.00000E+0 -23.37037E+2 00.00000E+0 00.00000E+0 - -+1.000Np+4 -2.000H+ +1.000Edta-4 +2.000H2O = Np(OH)2Edta-2 - log_k +18.24 #23ROD/COL - -analytic 18.24000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Np+3 -3.000H+ +3.000H2O = Np(OH)3 - log_k -27.00 #80ALL/KIP - delta_h +159.163 #kJ/mol -# Enthalpy of formation: -1225.510 kJ/mol - -analytic 88.41606E-2 00.00000E+0 -83.13662E+2 00.00000E+0 00.00000E+0 - -+1.000Np+4 -3.000H+ +3.000H2O = Np(OH)3+ - log_k -2.80 #01NEC/KIM, 99NEC - delta_h +70.765 #kJ/mol -# Enthalpy of formation: -1342.745 kJ/mol - -analytic 95.97496E-1 00.00000E+0 -36.96313E+2 00.00000E+0 00.00000E+0 - -+1.000Np+4 -3.000H+ +1.000Edta-4 +3.000H2O = Np(OH)3Edta-3 - log_k +8.62 #23ROD/COL - -analytic 86.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Np+4 -4.000H+ +4.000H2O = Np(OH)4 - log_k -8.30 #20GRE/GAO - delta_h +100.980 #kJ/mol -# Enthalpy of formation: -1598.360 kJ/mol - -analytic 93.90937E-1 00.00000E+0 -52.74553E+2 00.00000E+0 00.00000E+0 - -+1.000Np+4 -4.000H+ +1.000HGlu- +4.000H2O = Np(OH)4(HGlu)- - log_k -5.89 #Analogy with An(IV)-ISA - -analytic -58.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Np+4 -4.000H+ +2.000HGlu- +4.000H2O = Np(OH)4(HGlu)2-2 - log_k -3.69 #Analogy with An(IV)-ISA - -analytic -36.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Np+4 -4.000H+ +1.000HIsa- +4.000H2O = Np(OH)4(HIsa)- - log_k -5.89 #23ROD/COL - -analytic -58.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Np+4 -4.000H+ +2.000HIsa- +4.000H2O = Np(OH)4(HIsa)2-2 - log_k -3.69 #23ROD/COL - -analytic -36.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Np+4 -1.000H+ +1.000Edta-4 +1.000H2O = Np(OH)Edta- - log_k +23.73 #23ROD/COL - -analytic 23.73000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Np+4 +1.000Ox-2 = Np(Ox)+2 - log_k +11.16 #12GRI/GAR2 - -analytic 11.16000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Np+4 +2.000Ox-2 = Np(Ox)2 - log_k +19.94 #12GRI/GAR2 - -analytic 19.94000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Np+4 +3.000Ox-2 = Np(Ox)3-2 - log_k +25.19 #12GRI/GAR2 - -analytic 25.19000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Np+3 -2.000H+ +1.000H2(PO4)- = Np(PO4) - log_k -8.07 #Estimated by correlation with An(III) in function of ionic radii - -analytic -80.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Np+3 -4.000H+ +2.000H2(PO4)- = Np(PO4)2-3 - log_k -20.03 #Estimated by correlation with An(III) in function of ionic radii - -analytic -20.03000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Np+3 +1.000SO4-2 = Np(SO4)+ - log_k +3.72 #Estimated by correlation with An(III) in function of ionic radii - delta_h +21.188 #kJ/mol -# Enthalpy of formation: -1415.336 kJ/mol - -analytic 74.31978E-1 00.00000E+0 -11.06726E+2 00.00000E+0 00.00000E+0 - -+1.000Np+4 +1.000SO4-2 = Np(SO4)+2 - log_k +6.85 #01LEM/FUG - delta_h +29.840 #kJ/mol 01LEM/FUG -# Enthalpy of formation: -1435.522 kJ/mol - -analytic 12.07774E+0 00.00000E+0 -15.58652E+2 00.00000E+0 00.00000E+0 - -+1.000Np+4 +2.000SO4-2 = Np(SO4)2 - log_k +11.05 #01LEM/FUG - delta_h +55.380 #kJ/mol 01LEM/FUG -# Enthalpy of formation: -2319.322 kJ/mol - -analytic 20.75216E+0 00.00000E+0 -28.92699E+2 00.00000E+0 00.00000E+0 - -+1.000Np+3 +2.000SO4-2 = Np(SO4)2- - log_k +5.16 #Estimated by correlation with An(III) in function of ionic radii - -analytic 51.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Np+4 +1.000Br- = NpBr+3 - log_k +1.55 #Estimated by correlation with An(IV) in function of ionic radii - -analytic 15.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Np+4 +1.000Cl- = NpCl+3 - log_k +1.50 #01LEM/FUG - delta_h +24.173 #kJ/mol -# Enthalpy of formation: -698.928 kJ/mol - -analytic 57.34928E-1 00.00000E+0 -12.62644E+2 00.00000E+0 00.00000E+0 - -+1.000Np+4 +1.000F- = NpF+3 - log_k +8.96 #01LEM/FUG - delta_h +1.500 #kJ/mol 01LEM/FUG -# Enthalpy of formation: -889.872 kJ/mol - -analytic 92.22789E-1 00.00000E+0 -78.35046E+0 00.00000E+0 00.00000E+0 - -+1.000Np+4 +2.000F- = NpF2+2 - log_k +15.70 #01LEM/FUG - delta_h +15.928 #kJ/mol -# Enthalpy of formation: -1210.793 kJ/mol - -analytic 18.49047E+0 00.00000E+0 -83.19774E+1 00.00000E+0 00.00000E+0 - -+1.000Np+4 +3.000F- = NpF3+ - log_k +20.05 #01LEM/FUG - -analytic 20.05000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Np+4 +4.000F- = NpF4 - log_k +25.95 #01LEM/FUG - -analytic 25.95000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Np+4 +1.000I- = NpI+3 - log_k +1.50 #01LEM/FUG - -analytic 15.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000NpO2+ +1.000Acetate- = NpO2(Acetate) - log_k +1.32 #11RIC/GRI - -analytic 13.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000NpO2+ +2.000Acetate- = NpO2(Acetate)2- - log_k +3.42 #09TAK/TAK - -analytic 34.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000NpO2+ +3.000Acetate- = NpO2(Acetate)3-2 - log_k +3.57 #09TAK/TAK - -analytic 35.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000NpO2+ +1.000Cit-3 = NpO2(Cit)-2 - log_k +3.68 #05HUM/AND - -analytic 36.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000NpO2+ +1.000CO3-2 = NpO2(CO3)- - log_k +4.96 #01LEM/FUG - delta_h +59.912 #kJ/mol -# Enthalpy of formation: -1593.499 kJ/mol - -analytic 15.45613E+0 00.00000E+0 -31.29422E+2 00.00000E+0 00.00000E+0 - -+1.000NpO2+2 -2.000H+ +1.000CO3-2 +2.000H2O = NpO2(CO3)(OH)2-2 - log_k -7.69 #99CHO/BRO - -analytic -76.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000NpO2+2 +2.000CO3-2 = NpO2(CO3)2-2 - log_k +15.00 #Upper limit value in 20GRE/GAO - -analytic 15.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000NpO2+ +2.000CO3-2 = NpO2(CO3)2-3 - log_k +6.53 #01LEM/FUG - delta_h +39.024 #kJ/mol -# Enthalpy of formation: -2289.617 kJ/mol - -analytic 13.36671E+0 00.00000E+0 -20.38365E+2 00.00000E+0 00.00000E+0 - -+1.000NpO2+ -1.000H+ +2.000CO3-2 +1.000H2O = NpO2(CO3)2OH-4 - log_k -5.31 #01LEM/FUG - -analytic -53.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000NpO2+2 +3.000CO3-2 = NpO2(CO3)3-4 - log_k +19.90 #20GRE/GAO - delta_h -41.900 #kJ/mol 01LEM/FUG -# Enthalpy of formation: -2928.323 kJ/mol - -analytic 12.55944E+0 00.00000E+0 21.88589E+2 00.00000E+0 00.00000E+0 - -+1.000NpO2+ +3.000CO3-2 = NpO2(CO3)3-5 - log_k +5.50 - delta_h -13.249 #kJ/mol + -analytic 11.42237E-2 00E+0 27.2085E+2 00E+0 00E+0 + +Ni+2 + Acetate- = Ni(Acetate)+ + log_k 1.34 #11RIC/GRI + delta_h -8.761 #kJ/mol +# Enthalpy of formation: -549.783 kJ/mol + -analytic -19.48613E-2 00E+0 45.76189E+1 00E+0 00E+0 + +Ni+2 + Cit-3 = Ni(Cit)- + log_k 6.76 #05HUM/AND + -analytic 67.6E-1 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + 2 Cit-3 = Ni(Cit)2-4 + log_k 8.5 #05HUM/AND + -analytic 85E-1 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + CO3-2 = Ni(CO3) + log_k 4.2 #03BAE/BRA in 05GAM/BUG + delta_h 3.546 #kJ/mol +# Enthalpy of formation: -726.696 kJ/mol + -analytic 48.21233E-1 00E+0 -18.52205E+1 00E+0 00E+0 + +Ni+2 + 2 CO3-2 = Ni(CO3)2-2 + log_k 6.2 #03BAE/BRA; Uncertainty 03HUM/CUR + -analytic 62E-1 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + Edta-4 = Ni(Edta)-2 + log_k 20.54 #05HUM/AND + delta_h -26.1 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1785.912 kJ/mol + -analytic 15.96748E+0 00E+0 13.63298E+2 00E+0 00E+0 + +Ni+2 + 2 H+ + Cit-3 = Ni(H2Cit)+ + log_k 13.19 #05HUM/AND + -analytic 13.19E+0 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + H+ + Cit-3 = Ni(HCit) + log_k 10.52 #05HUM/BER + -analytic 10.52E+0 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + H+ + CO3-2 = Ni(HCO3)+ + log_k 11.73 #03BAE/BRA; Uncertainty 03HUM/CUR + -analytic 11.73E+0 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + H+ + Edta-4 = Ni(HEdta)- + log_k 24.2 #05HUM/AND + -analytic 24.2E+0 00E+0 00E+0 00E+0 00E+0 + +Ni+2 - H+ + H2(PO4)- = Ni(HPO4) + log_k -4.16 #05GAM/BUG + -analytic -41.6E-1 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + 2 HS- = Ni(HS)2 + log_k 11.1 #02HUM/BER + -analytic 11.1E+0 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + Malonate-2 = Ni(Malonate) + log_k 4.39 #13GRI/CAM + -analytic 43.9E-1 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + 2 Malonate-2 = Ni(Malonate)2-2 + log_k 8.15 #98KHA/RAD + -analytic 81.5E-1 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + NH3 = Ni(NH3)+2 + log_k 2.61 #70LET + -analytic 26.1E-1 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + 2 NH3 = Ni(NH3)2+2 + log_k 4.76 #70LET + -analytic 47.6E-1 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + 3 NH3 = Ni(NH3)3+2 + log_k 6.79 #70LET + -analytic 67.9E-1 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + 4 NH3 = Ni(NH3)4+2 + log_k 8.34 #70LET + -analytic 83.4E-1 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + NO3- = Ni(NO3)+ + log_k 0.5 #05GAM/BUG + -analytic 50E-2 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + 2 NO3- = Ni(NO3)2 + log_k -0.6 #76SMI/MAR in 89BAE/McK; Uncertainty is by analogy with Ni(NO3)+ and is preliminary. + -analytic -60E-2 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + Nta-3 = Ni(Nta)- + log_k 12.75 #95AKR/BOU + -analytic 12.75E+0 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + 2 Nta-3 = Ni(Nta)2-4 + log_k 16.95 #95AKR/BOU + -analytic 16.95E+0 00E+0 00E+0 00E+0 00E+0 + +Ni+2 - H+ + Edta-4 + H2O = Ni(OH)(Edta)-3 + log_k 6.5 #04FEL/QAF + -analytic 65E-1 00E+0 00E+0 00E+0 00E+0 + +Ni+2 - H+ + HIsa- + H2O = Ni(OH)(HIsa) + log_k -6.5 #18GON/GAO + -analytic -65E-1 00E+0 00E+0 00E+0 00E+0 + +Ni+2 - H+ + Nta-3 + H2O = Ni(OH)(Nta)-2 + log_k 1.47 #95AKR/BOU + -analytic 14.7E-1 00E+0 00E+0 00E+0 00E+0 + +Ni+2 - H+ + H2O = Ni(OH)+ + log_k -9.54 #05GAM/BUG + delta_h 53.8 #kJ/mol 05GAM/BUG +# Enthalpy of formation: -287.042 kJ/mol + -analytic -11.46446E-2 00E+0 -28.1017E+2 00E+0 00E+0 + +Ni+2 - 2 H+ + 2 H2O = Ni(OH)2 + log_k -18 #49GAY/GAR reevaluated in 05GAM/BUG + -analytic -18E+0 00E+0 00E+0 00E+0 00E+0 + +Ni+2 - 2 H+ + HIsa- + 2 H2O = Ni(OH)2(HIsa)- + log_k -17.6 #18GON/GAO + -analytic -17.6E+0 00E+0 00E+0 00E+0 00E+0 + +Ni+2 - 3 H+ + H2(PO4)- + 2 H2O = Ni(OH)2(HPO4)-2 + log_k -23.24 #95LEM + -analytic -23.24E+0 00E+0 00E+0 00E+0 00E+0 + +Ni+2 - 3 H+ + HIsa- + 3 H2O = Ni(OH)3(HIsa)-2 + log_k -31 #18GON/GAO + -analytic -31E+0 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + Ox-2 = Ni(Ox) + log_k 5.19 #05HUM/AND + delta_h 0 #kJ/mol 05HUM/AND +# Enthalpy of formation: -885.672 kJ/mol + -analytic 51.9E-1 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + 2 Ox-2 = Ni(Ox)2-2 + log_k 7.64 #05HUM/AND + delta_h -7.8 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1724.132 kJ/mol + -analytic 62.73499E-1 00E+0 40.74224E+1 00E+0 00E+0 + +Ni+2 + Phthalat-2 = Ni(Phthalat) + log_k 3 #11GRI/COL2 + -analytic 30E-1 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + Pyrophos-4 = Ni(Pyrophos)-2 + log_k 8.73 #05GAM/BUG + -analytic 87.3E-1 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + S2O3-2 = Ni(S2O3) + log_k 2.06 #51DEU/HEI in 64SIL/MAR + -analytic 20.6E-1 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + SeO4-2 = Ni(SeO4) + log_k 2.67 #05OLI/NOL + delta_h -0.68 #kJ/mol +# Enthalpy of formation: -659.192 kJ/mol + -analytic 25.50869E-1 00E+0 35.51887E+0 00E+0 00E+0 + +Ni+2 + SO4-2 = Ni(SO4) + log_k 2.35 #05GAM/BUG + delta_h 5.66 #kJ/mol 05GAM/BUG +# Enthalpy of formation: -958.692 kJ/mol + -analytic 33.41589E-1 00E+0 -29.56424E+1 00E+0 00E+0 + +Ni+2 + 2 SO4-2 = Ni(SO4)2-2 + log_k 3.01 #89BAE/McK + -analytic 30.1E-1 00E+0 00E+0 00E+0 00E+0 + +2 Ni+2 - H+ + H2O = Ni2(OH)+3 + log_k -10.6 #05GAM/BUG + delta_h 45.9 #kJ/mol 05GAM/BUG +# Enthalpy of formation: -349.954 kJ/mol + -analytic -25.58665E-1 00E+0 -23.97524E+2 00E+0 00E+0 + +4 Ni+2 - 4 H+ + 4 H2O = Ni4(OH)4+4 + log_k -27.52 #05GAM/BUG + delta_h 190 #kJ/mol 05GAM/BUG +# Enthalpy of formation: -1173.368 kJ/mol + -analytic 57.66571E-1 00E+0 -99.24391E+2 00E+0 00E+0 + +Ni+2 + Cl- = NiCl+ + log_k 0.08 #05GAM/BUG + -analytic 80E-3 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + F- = NiF+ + log_k 1.43 #05GAM/BUG + delta_h 9.5 #kJ/mol 05GAM/BUG +# Enthalpy of formation: -380.862 kJ/mol + -analytic 30.94329E-1 00E+0 -49.62196E+1 00E+0 00E+0 + +Ni+2 + H+ + AsO4-3 = NiHAsO4 + log_k 14.5 + -analytic 14.5E+0 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + H+ + Pyrophos-4 = NiHPyrophos- + log_k 14.54 #05GAM/BUG + -analytic 14.54E+0 00E+0 00E+0 00E+0 00E+0 + +Ni+2 + HS- = NiHS+ + log_k 5.5 #02HUM/BER + -analytic 55E-1 00E+0 00E+0 00E+0 00E+0 + +Np+4 + Acetate- = Np(Acetate)+3 + log_k 5.83 #12GRI/GAR2 + -analytic 58.3E-1 00E+0 00E+0 00E+0 00E+0 + +Np+4 + 2 Acetate- = Np(Acetate)2+2 + log_k 10 #11RIC/GRI + -analytic 10E+0 00E+0 00E+0 00E+0 00E+0 + +Np+3 + CO3-2 = Np(CO3)+ + log_k 7.67 #Estimated by correlation with An(III) in function of ionic radii + delta_h 19.064 #kJ/mol +# Enthalpy of formation: -1183.350 kJ/mol + -analytic 11.00987E+0 00E+0 -99.57821E+1 00E+0 00E+0 + +Np+3 + 2 CO3-2 = Np(CO3)2- + log_k 12.6 #Estimated by correlation with An(III) in function of ionic radii + -analytic 12.6E+0 00E+0 00E+0 00E+0 00E+0 + +Np+3 + 3 CO3-2 = Np(CO3)3-3 + log_k 15.66 #01LEM/FUG + -analytic 15.66E+0 00E+0 00E+0 00E+0 00E+0 + +Np+4 + 4 CO3-2 = Np(CO3)4-4 + log_k 36.68 #01LEM/FUG + -analytic 36.68E+0 00E+0 00E+0 00E+0 00E+0 + +Np+4 + 5 CO3-2 = Np(CO3)5-6 + log_k 35.61 #01LEM/FUG + delta_h -1.595 #kJ/mol +# Enthalpy of formation: -3933.768 kJ/mol + -analytic 35.33057E+0 00E+0 83.31265E+0 00E+0 00E+0 + +Np+4 + Edta-4 = Np(Edta) + log_k 31.2 #05HUM/AND + -analytic 31.2E+0 00E+0 00E+0 00E+0 00E+0 + +Np+3 + Edta-4 = Np(Edta)- + log_k 19.9 #Recommended in 05HUM/AND + -analytic 19.9E+0 00E+0 00E+0 00E+0 00E+0 + +Np+3 + H2(PO4)- = Np(H2PO4)+2 + log_k 2.39 #Estimated by correlation with An(III) in function of ionic radii. + -analytic 23.9E-1 00E+0 00E+0 00E+0 00E+0 + +Np+3 + H+ + Edta-4 = Np(HEdta) + log_k 22.02 #Analogy with Pu(HEdta) + -analytic 22.02E+0 00E+0 00E+0 00E+0 00E+0 + +Np+3 - H+ + H2(PO4)- = Np(HPO4)+ + log_k -1.88 #Estimated by correlation with An(III) in function of ionic radii + -analytic -18.8E-1 00E+0 00E+0 00E+0 00E+0 + +Np+3 - 2 H+ + 2 H2(PO4)- = Np(HPO4)2- + log_k -5.61 #Estimated by correlation with An(III) in function of ionic radii + -analytic -56.1E-1 00E+0 00E+0 00E+0 00E+0 + +Np+4 + NO3- = Np(NO3)+3 + log_k 1.9 #01LEM/FUG + -analytic 19E-1 00E+0 00E+0 00E+0 00E+0 + +Np+3 + Nta-3 = Np(Nta) + log_k 13 #95AKR/BOU + -analytic 13E+0 00E+0 00E+0 00E+0 00E+0 + +Np+4 + Nta-3 = Np(Nta)+ + log_k 20.7 #95AKR/BOU + -analytic 20.7E+0 00E+0 00E+0 00E+0 00E+0 + +Np+3 - H+ + H2O = Np(OH)+2 + log_k -6.8 #01LEM/FUG + delta_h 36.997 #kJ/mol +# Enthalpy of formation: -776.017 kJ/mol + -analytic -31.84038E-2 00E+0 -19.32488E+2 00E+0 00E+0 + +Np+4 - H+ + H2O = Np(OH)+3 + log_k 0.55 #03GUI/FAN + delta_h 26.743 #kJ/mol +# Enthalpy of formation: -815.109 kJ/mol + -analytic 52.35172E-1 00E+0 -13.96884E+2 00E+0 00E+0 + +Np+4 - 2 H+ + 2 CO3-2 + 2 H2O = Np(OH)2(CO3)2-2 + log_k 16.92 #99RAI/HES2 + -analytic 16.92E+0 00E+0 00E+0 00E+0 00E+0 + +Np+3 - 2 H+ + 2 H2O = Np(OH)2+ + log_k -17 #80ALL/KIP + delta_h 103.262 #kJ/mol +# Enthalpy of formation: -995.582 kJ/mol + -analytic 10.90726E-1 00E+0 -53.9375E+2 00E+0 00E+0 + +Np+4 - 2 H+ + 2 H2O = Np(OH)2+2 + log_k 0.35 #03GUI/FAN + delta_h 44.742 #kJ/mol +# Enthalpy of formation: -1082.939 kJ/mol + -analytic 81.88462E-1 00E+0 -23.37037E+2 00E+0 00E+0 + +Np+4 - 2 H+ + Edta-4 + 2 H2O = Np(OH)2Edta-2 + log_k 18.24 #23ROD/COL + -analytic 18.24E+0 00E+0 00E+0 00E+0 00E+0 + +Np+3 - 3 H+ + 3 H2O = Np(OH)3 + log_k -27 #80ALL/KIP + delta_h 159.163 #kJ/mol +# Enthalpy of formation: -1225.510 kJ/mol + -analytic 88.41606E-2 00E+0 -83.13662E+2 00E+0 00E+0 + +Np+4 - 3 H+ + 3 H2O = Np(OH)3+ + log_k -2.8 #01NEC/KIM, 99NEC + delta_h 70.765 #kJ/mol +# Enthalpy of formation: -1342.745 kJ/mol + -analytic 95.97496E-1 00E+0 -36.96313E+2 00E+0 00E+0 + +Np+4 - 3 H+ + Edta-4 + 3 H2O = Np(OH)3Edta-3 + log_k 8.62 #23ROD/COL + -analytic 86.2E-1 00E+0 00E+0 00E+0 00E+0 + +Np+4 - 4 H+ + 4 H2O = Np(OH)4 + log_k -8.3 #20GRE/GAO + delta_h 100.98 #kJ/mol +# Enthalpy of formation: -1598.360 kJ/mol + -analytic 93.90937E-1 00E+0 -52.74553E+2 00E+0 00E+0 + +Np+4 - 4 H+ + HGlu- + 4 H2O = Np(OH)4(HGlu)- + log_k -5.89 #Analogy with An(IV)-ISA + -analytic -58.9E-1 00E+0 00E+0 00E+0 00E+0 + +Np+4 - 4 H+ + 2 HGlu- + 4 H2O = Np(OH)4(HGlu)2-2 + log_k -3.69 #Analogy with An(IV)-ISA + -analytic -36.9E-1 00E+0 00E+0 00E+0 00E+0 + +Np+4 - 4 H+ + HIsa- + 4 H2O = Np(OH)4(HIsa)- + log_k -5.89 #23ROD/COL + -analytic -58.9E-1 00E+0 00E+0 00E+0 00E+0 + +Np+4 - 4 H+ + 2 HIsa- + 4 H2O = Np(OH)4(HIsa)2-2 + log_k -3.69 #23ROD/COL + -analytic -36.9E-1 00E+0 00E+0 00E+0 00E+0 + +Np+4 - H+ + Edta-4 + H2O = Np(OH)Edta- + log_k 23.73 #23ROD/COL + -analytic 23.73E+0 00E+0 00E+0 00E+0 00E+0 + +Np+4 + Ox-2 = Np(Ox)+2 + log_k 11.16 #12GRI/GAR2 + -analytic 11.16E+0 00E+0 00E+0 00E+0 00E+0 + +Np+4 + 2 Ox-2 = Np(Ox)2 + log_k 19.94 #12GRI/GAR2 + -analytic 19.94E+0 00E+0 00E+0 00E+0 00E+0 + +Np+4 + 3 Ox-2 = Np(Ox)3-2 + log_k 25.19 #12GRI/GAR2 + -analytic 25.19E+0 00E+0 00E+0 00E+0 00E+0 + +Np+3 - 2 H+ + H2(PO4)- = Np(PO4) + log_k -8.07 #Estimated by correlation with An(III) in function of ionic radii + -analytic -80.7E-1 00E+0 00E+0 00E+0 00E+0 + +Np+3 - 4 H+ + 2 H2(PO4)- = Np(PO4)2-3 + log_k -20.03 #Estimated by correlation with An(III) in function of ionic radii + -analytic -20.03E+0 00E+0 00E+0 00E+0 00E+0 + +Np+3 + SO4-2 = Np(SO4)+ + log_k 3.72 #Estimated by correlation with An(III) in function of ionic radii + delta_h 21.188 #kJ/mol +# Enthalpy of formation: -1415.336 kJ/mol + -analytic 74.31978E-1 00E+0 -11.06726E+2 00E+0 00E+0 + +Np+4 + SO4-2 = Np(SO4)+2 + log_k 6.85 #01LEM/FUG + delta_h 29.84 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -1435.522 kJ/mol + -analytic 12.07774E+0 00E+0 -15.58652E+2 00E+0 00E+0 + +Np+4 + 2 SO4-2 = Np(SO4)2 + log_k 11.05 #01LEM/FUG + delta_h 55.38 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -2319.322 kJ/mol + -analytic 20.75216E+0 00E+0 -28.92699E+2 00E+0 00E+0 + +Np+3 + 2 SO4-2 = Np(SO4)2- + log_k 5.16 #Estimated by correlation with An(III) in function of ionic radii + -analytic 51.6E-1 00E+0 00E+0 00E+0 00E+0 + +Np+4 + Br- = NpBr+3 + log_k 1.55 #Estimated by correlation with An(IV) in function of ionic radii + -analytic 15.5E-1 00E+0 00E+0 00E+0 00E+0 + +Np+4 + Cl- = NpCl+3 + log_k 1.5 #01LEM/FUG + delta_h 24.173 #kJ/mol +# Enthalpy of formation: -698.928 kJ/mol + -analytic 57.34928E-1 00E+0 -12.62644E+2 00E+0 00E+0 + +Np+4 + F- = NpF+3 + log_k 8.96 #01LEM/FUG + delta_h 1.5 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -889.872 kJ/mol + -analytic 92.22789E-1 00E+0 -78.35046E+0 00E+0 00E+0 + +Np+4 + 2 F- = NpF2+2 + log_k 15.7 #01LEM/FUG + delta_h 15.928 #kJ/mol +# Enthalpy of formation: -1210.793 kJ/mol + -analytic 18.49047E+0 00E+0 -83.19774E+1 00E+0 00E+0 + +Np+4 + 3 F- = NpF3+ + log_k 20.05 #01LEM/FUG + -analytic 20.05E+0 00E+0 00E+0 00E+0 00E+0 + +Np+4 + 4 F- = NpF4 + log_k 25.95 #01LEM/FUG + -analytic 25.95E+0 00E+0 00E+0 00E+0 00E+0 + +Np+4 + I- = NpI+3 + log_k 1.5 #01LEM/FUG + -analytic 15E-1 00E+0 00E+0 00E+0 00E+0 + +NpO2+ + Acetate- = NpO2(Acetate) + log_k 1.32 #11RIC/GRI + -analytic 13.2E-1 00E+0 00E+0 00E+0 00E+0 + +NpO2+ + 2 Acetate- = NpO2(Acetate)2- + log_k 3.42 #09TAK/TAK + -analytic 34.2E-1 00E+0 00E+0 00E+0 00E+0 + +NpO2+ + 3 Acetate- = NpO2(Acetate)3-2 + log_k 3.57 #09TAK/TAK + -analytic 35.7E-1 00E+0 00E+0 00E+0 00E+0 + +NpO2+ + Cit-3 = NpO2(Cit)-2 + log_k 3.68 #05HUM/AND + -analytic 36.8E-1 00E+0 00E+0 00E+0 00E+0 + +NpO2+ + CO3-2 = NpO2(CO3)- + log_k 4.96 #01LEM/FUG + delta_h 59.912 #kJ/mol +# Enthalpy of formation: -1593.499 kJ/mol + -analytic 15.45613E+0 00E+0 -31.29422E+2 00E+0 00E+0 + +NpO2+2 - 2 H+ + CO3-2 + 2 H2O = NpO2(CO3)(OH)2-2 + log_k -7.69 #99CHO/BRO + -analytic -76.9E-1 00E+0 00E+0 00E+0 00E+0 + +NpO2+2 + 2 CO3-2 = NpO2(CO3)2-2 + log_k 15 #Upper limit value in 20GRE/GAO + -analytic 15E+0 00E+0 00E+0 00E+0 00E+0 + +NpO2+ + 2 CO3-2 = NpO2(CO3)2-3 + log_k 6.53 #01LEM/FUG + delta_h 39.024 #kJ/mol +# Enthalpy of formation: -2289.617 kJ/mol + -analytic 13.36671E+0 00E+0 -20.38365E+2 00E+0 00E+0 + +NpO2+ - H+ + 2 CO3-2 + H2O = NpO2(CO3)2OH-4 + log_k -5.31 #01LEM/FUG + -analytic -53.1E-1 00E+0 00E+0 00E+0 00E+0 + +NpO2+2 + 3 CO3-2 = NpO2(CO3)3-4 + log_k 19.9 #20GRE/GAO + delta_h -41.9 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -2928.323 kJ/mol + -analytic 12.55944E+0 00E+0 21.88589E+2 00E+0 00E+0 + +NpO2+ + 3 CO3-2 = NpO2(CO3)3-5 + log_k 5.5 + delta_h -13.249 #kJ/mol # Enthalpy of formation: -3017.120 kJ/mol 01LEM/FUG - -analytic 31.78875E-1 00.00000E+0 69.20435E+1 00.00000E+0 00.00000E+0 + -analytic 31.78875E-1 00E+0 69.20435E+1 00E+0 00E+0 -+1.000NpO2+ +1.000Edta-4 = NpO2(Edta)-3 - log_k +9.23 #05HUM/AND - -analytic 92.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +NpO2+ + Edta-4 = NpO2(Edta)-3 + log_k 9.23 #05HUM/AND + -analytic 92.3E-1 00E+0 00E+0 00E+0 00E+0 -+1.000NpO2+ +2.000H+ +1.000Edta-4 = NpO2(H2Edta)- - log_k +22.51 #05HUM/AND - -analytic 22.51000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +NpO2+ + 2 H+ + Edta-4 = NpO2(H2Edta)- + log_k 22.51 #05HUM/AND + -analytic 22.51E+0 00E+0 00E+0 00E+0 00E+0 -+1.000NpO2+ +1.000H2(PO4)- = NpO2(H2PO4) - log_k +1.40 #20GRE/GAO - -analytic 14.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +NpO2+ + H2(PO4)- = NpO2(H2PO4) + log_k 1.4 #20GRE/GAO + -analytic 14E-1 00E+0 00E+0 00E+0 00E+0 -+1.000NpO2+ +1.000H+ +1.000Edta-4 = NpO2(HEdta)-2 - log_k +17.06 #05HUM/AND - -analytic 17.06000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +NpO2+ + H+ + Edta-4 = NpO2(HEdta)-2 + log_k 17.06 #05HUM/AND + -analytic 17.06E+0 00E+0 00E+0 00E+0 00E+0 -+1.000NpO2+ +1.000HGlu- = NpO2(HGlu) - log_k +1.68 #06ZHA/CLA - -analytic 16.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +NpO2+ + HGlu- = NpO2(HGlu) + log_k 1.68 #06ZHA/CLA + -analytic 16.8E-1 00E+0 00E+0 00E+0 00E+0 -+1.000NpO2+ +2.000HGlu- = NpO2(HGlu)2- - log_k +2.39 #06ZHA/CLA - -analytic 23.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +NpO2+ + 2 HGlu- = NpO2(HGlu)2- + log_k 2.39 #06ZHA/CLA + -analytic 23.9E-1 00E+0 00E+0 00E+0 00E+0 -+1.000NpO2+ +1.000H+ +1.000Nta-3 = NpO2(HNta)- - log_k +11.70 #95AKR/BOU - -analytic 11.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +NpO2+ + H+ + Nta-3 = NpO2(HNta)- + log_k 11.7 #95AKR/BOU + -analytic 11.7E+0 00E+0 00E+0 00E+0 00E+0 -+1.000NpO2+2 -1.000H+ +1.000H2(PO4)- = NpO2(HPO4) - log_k -1.01 #01LEM/FUG - delta_h +92.195 #kJ/mol -# Enthalpy of formation: -2071.137 kJ/mol - -analytic 15.14187E+0 00.00000E+0 -48.15680E+2 00.00000E+0 00.00000E+0 +NpO2+2 - H+ + H2(PO4)- = NpO2(HPO4) + log_k -1.01 #01LEM/FUG + delta_h 92.195 #kJ/mol +# Enthalpy of formation: -2071.137 kJ/mol + -analytic 15.14187E+0 00E+0 -48.1568E+2 00E+0 00E+0 -+1.000NpO2+ -1.000H+ +1.000H2(PO4)- = NpO2(HPO4)- - log_k -4.26 #20GRE/GAO - delta_h -7.400 #kJ/mol 20GRE/GAO -# Enthalpy of formation: -2288.181 kJ/mol - -analytic -55.56424E-1 00.00000E+0 38.65289E+1 00.00000E+0 00.00000E+0 +NpO2+ - H+ + H2(PO4)- = NpO2(HPO4)- + log_k -4.26 #20GRE/GAO + delta_h -7.4 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -2288.181 kJ/mol + -analytic -55.56424E-1 00E+0 38.65289E+1 00E+0 00E+0 -+1.000NpO2+2 -2.000H+ +2.000H2(PO4)- = NpO2(HPO4)2-2 - log_k -4.92 #01LEM/FUG - -analytic -49.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +NpO2+2 - 2 H+ + 2 H2(PO4)- = NpO2(HPO4)2-2 + log_k -4.92 #01LEM/FUG + -analytic -49.2E-1 00E+0 00E+0 00E+0 00E+0 -+1.000NpO2+2 +1.000NO3- = NpO2(NO3)+ - log_k +0.10 #12GRI/GAR2 in analogy to UO2(NO3)+ - -analytic 10.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +NpO2+2 + NO3- = NpO2(NO3)+ + log_k 0.1 #12GRI/GAR2 in analogy to UO2(NO3)+ + -analytic 10E-2 00E+0 00E+0 00E+0 00E+0 -+1.000NpO2+ +1.000Nta-3 = NpO2(Nta)-2 - log_k +7.46 #95AKR/BOU - -analytic 74.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +NpO2+ + Nta-3 = NpO2(Nta)-2 + log_k 7.46 #95AKR/BOU + -analytic 74.6E-1 00E+0 00E+0 00E+0 00E+0 -+1.000NpO2+ -1.000H+ +1.000H2O = NpO2(OH) - log_k -11.30 #01LEM/FUG - delta_h +64.785 #kJ/mol -# Enthalpy of formation: -1199.226 kJ/mol - -analytic 49.84480E-3 00.00000E+0 -33.83956E+2 00.00000E+0 00.00000E+0 +NpO2+ - H+ + H2O = NpO2(OH) + log_k -11.3 #01LEM/FUG + delta_h 64.785 #kJ/mol +# Enthalpy of formation: -1199.226 kJ/mol + -analytic 49.8448E-3 00E+0 -33.83956E+2 00E+0 00E+0 -+1.000NpO2+2 -1.000H+ +1.000H2O = NpO2(OH)+ - log_k -5.10 #01LEM/FUG - delta_h +42.956 #kJ/mol -# Enthalpy of formation: -1103.606 kJ/mol - -analytic 24.25568E-1 00.00000E+0 -22.43748E+2 00.00000E+0 00.00000E+0 +NpO2+2 - H+ + H2O = NpO2(OH)+ + log_k -5.1 #01LEM/FUG + delta_h 42.956 #kJ/mol +# Enthalpy of formation: -1103.606 kJ/mol + -analytic 24.25568E-1 00E+0 -22.43748E+2 00E+0 00E+0 -+1.000NpO2+2 -2.000H+ +2.000H2O = NpO2(OH)2 - log_k -12.21 #Estimated by correlation with An(VI) in funciton of ionic radii - -analytic -12.21000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +NpO2+2 - 2 H+ + 2 H2O = NpO2(OH)2 + log_k -12.21 #Estimated by correlation with An(VI) in funciton of ionic radii + -analytic -12.21E+0 00E+0 00E+0 00E+0 00E+0 -+1.000NpO2+ -2.000H+ +2.000H2O = NpO2(OH)2- - log_k -23.60 #01LEM/FUG - delta_h +118.610 #kJ/mol -# Enthalpy of formation: -1431.230 kJ/mol - -analytic -28.20420E-1 00.00000E+0 -61.95432E+2 00.00000E+0 00.00000E+0 +NpO2+ - 2 H+ + 2 H2O = NpO2(OH)2- + log_k -23.6 #01LEM/FUG + delta_h 118.61 #kJ/mol +# Enthalpy of formation: -1431.230 kJ/mol + -analytic -28.2042E-1 00E+0 -61.95432E+2 00E+0 00E+0 -+1.000NpO2+2 -3.000H+ +3.000H2O = NpO2(OH)3- - log_k -21.20 #20GRE/GAO - -analytic -21.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +NpO2+2 - 3 H+ + 3 H2O = NpO2(OH)3- + log_k -21.2 #20GRE/GAO + -analytic -21.2E+0 00E+0 00E+0 00E+0 00E+0 -+1.000NpO2+2 -4.000H+ +4.000H2O = NpO2(OH)4-2 - log_k -32.00 #20GRE/GAO - -analytic -32.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +NpO2+2 - 4 H+ + 4 H2O = NpO2(OH)4-2 + log_k -32 #20GRE/GAO + -analytic -32E+0 00E+0 00E+0 00E+0 00E+0 -+1.000NpO2+ +1.000Ox-2 = NpO2(Ox)- - log_k +3.90 #05HUM/AND - delta_h -1.300 #kJ/mol 20MAI/TRU -# Enthalpy of formation: -1810.141 kJ/mol - -analytic 36.72250E-1 00.00000E+0 67.90373E+0 00.00000E+0 00.00000E+0 +NpO2+ + Ox-2 = NpO2(Ox)- + log_k 3.9 #05HUM/AND + delta_h -1.3 #kJ/mol 20MAI/TRU +# Enthalpy of formation: -1810.141 kJ/mol + -analytic 36.7225E-1 00E+0 67.90373E+0 00E+0 00E+0 -+1.000NpO2+ +2.000Ox-2 = NpO2(Ox)2-3 - log_k +5.80 #05HUM/AND - delta_h -8.700 #kJ/mol 20MAI/TRU -# Enthalpy of formation: -2648.201 kJ/mol - -analytic 42.75825E-1 00.00000E+0 45.44326E+1 00.00000E+0 00.00000E+0 +NpO2+ + 2 Ox-2 = NpO2(Ox)2-3 + log_k 5.8 #05HUM/AND + delta_h -8.7 #kJ/mol 20MAI/TRU +# Enthalpy of formation: -2648.201 kJ/mol + -analytic 42.75825E-1 00E+0 45.44326E+1 00E+0 00E+0 -+1.000NpO2+2 +1.000SO4-2 = NpO2(SO4) - log_k +3.28 #01LEM/FUG - delta_h +16.700 #kJ/mol 01LEM/FUG -# Enthalpy of formation: -1753.373 kJ/mol - -analytic 62.05714E-1 00.00000E+0 -87.23018E+1 00.00000E+0 00.00000E+0 +NpO2+2 + SO4-2 = NpO2(SO4) + log_k 3.28 #01LEM/FUG + delta_h 16.7 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -1753.373 kJ/mol + -analytic 62.05714E-1 00E+0 -87.23018E+1 00E+0 00E+0 -+1.000NpO2+ +1.000SO4-2 = NpO2(SO4)- - log_k +1.30 #20GRE/GAO - delta_h +22.000 #kJ/mol 20GRE/GAO -# Enthalpy of formation: -1865.521 kJ/mol - -analytic 51.54235E-1 00.00000E+0 -11.49140E+2 00.00000E+0 00.00000E+0 +NpO2+ + SO4-2 = NpO2(SO4)- + log_k 1.3 #20GRE/GAO + delta_h 22 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -1865.521 kJ/mol + -analytic 51.54235E-1 00E+0 -11.4914E+2 00E+0 00E+0 -+1.000NpO2+2 +2.000SO4-2 = NpO2(SO4)2-2 - log_k +4.70 #01LEM/FUG - delta_h +26.000 #kJ/mol 01LEM/FUG -# Enthalpy of formation: -2653.413 kJ/mol - -analytic 92.55004E-1 00.00000E+0 -13.58075E+2 00.00000E+0 00.00000E+0 +NpO2+2 + 2 SO4-2 = NpO2(SO4)2-2 + log_k 4.7 #01LEM/FUG + delta_h 26 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -2653.413 kJ/mol + -analytic 92.55004E-1 00E+0 -13.58075E+2 00E+0 00E+0 -+1.000NpO2+ +1.000Cl- = NpO2Cl - log_k -0.93 #94NEC/KIM - delta_h +25.971 #kJ/mol -# Enthalpy of formation: -1119.289 kJ/mol - -analytic 36.19924E-1 00.00000E+0 -13.56560E+2 00.00000E+0 00.00000E+0 +NpO2+ + Cl- = NpO2Cl + log_k -0.93 #94NEC/KIM + delta_h 25.971 #kJ/mol +# Enthalpy of formation: -1119.289 kJ/mol + -analytic 36.19924E-1 00E+0 -13.5656E+2 00E+0 00E+0 -+1.000NpO2+2 +1.000Cl- = NpO2Cl+ - log_k +0.40 #01LEM/FUG - delta_h +8.387 #kJ/mol -# Enthalpy of formation: -1019.426 kJ/mol - -analytic 18.69339E-1 00.00000E+0 -43.80835E+1 00.00000E+0 00.00000E+0 +NpO2+2 + Cl- = NpO2Cl+ + log_k 0.4 #01LEM/FUG + delta_h 8.387 #kJ/mol +# Enthalpy of formation: -1019.426 kJ/mol + -analytic 18.69339E-1 00E+0 -43.80835E+1 00E+0 00E+0 -+1.000NpO2+2 +1.000CO3-2 = NpO2CO3 - log_k +9.86 #20GRE/GAO - -analytic 98.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +NpO2+2 + CO3-2 = NpO2CO3 + log_k 9.86 #20GRE/GAO + -analytic 98.6E-1 00E+0 00E+0 00E+0 00E+0 -+1.000NpO2+ +1.000F- = NpO2F - log_k +1.40 #20GRE/GAO - -analytic 14.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +NpO2+ + F- = NpO2F + log_k 1.4 #20GRE/GAO + -analytic 14E-1 00E+0 00E+0 00E+0 00E+0 -+1.000NpO2+2 +1.000F- = NpO2F+ - log_k +4.57 #01LEM/FUG - delta_h +1.400 #kJ/mol -# Enthalpy of formation: -1194.682 kJ/mol - -analytic 48.15269E-1 00.00000E+0 -73.12709E+0 00.00000E+0 00.00000E+0 +NpO2+2 + F- = NpO2F+ + log_k 4.57 #01LEM/FUG + delta_h 1.4 #kJ/mol +# Enthalpy of formation: -1194.682 kJ/mol + -analytic 48.15269E-1 00E+0 -73.12709E+0 00E+0 00E+0 -+1.000NpO2+2 +2.000F- = NpO2F2 - log_k +7.60 #01LEM/FUG - delta_h +4.320 #kJ/mol -# Enthalpy of formation: -1527.113 kJ/mol - -analytic 83.56832E-1 00.00000E+0 -22.56493E+1 00.00000E+0 00.00000E+0 +NpO2+2 + 2 F- = NpO2F2 + log_k 7.6 #01LEM/FUG + delta_h 4.32 #kJ/mol +# Enthalpy of formation: -1527.113 kJ/mol + -analytic 83.56832E-1 00E+0 -22.56493E+1 00E+0 00E+0 -+1.000NpO2+ +2.000F- = NpO2F2- - log_k +1.90 #20GRE/GAO - -analytic 19.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +NpO2+ + 2 F- = NpO2F2- + log_k 1.9 #20GRE/GAO + -analytic 19E-1 00E+0 00E+0 00E+0 00E+0 -+1.000NpO2+2 +1.000H2(PO4)- = NpO2H2PO4+ - log_k +3.32 #01LEM/FUG - -analytic 33.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +NpO2+2 + H2(PO4)- = NpO2H2PO4+ + log_k 3.32 #01LEM/FUG + -analytic 33.2E-1 00E+0 00E+0 00E+0 00E+0 --1.000H+ +1.000H2O = OH- - log_k -14.00 - delta_h +55.815 #kJ/mol +- H+ + H2O = OH- + log_k -14 + delta_h 55.815 #kJ/mol # Enthalpy of formation: -230.015 kJ/mol 89COX/WAG - -analytic -42.21632E-1 00.00000E+0 -29.15420E+2 00.00000E+0 00.00000E+0 - --1.000H+ +1.000Pa+4 +1.000H2O = Pa(OH)+3 - log_k +0.84 #76BAE/MES - -analytic 84.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - --2.000H+ +1.000Pa+4 +2.000H2O = Pa(OH)2+2 - log_k -0.02 #76BAE/MES - -analytic -20.00000E-3 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - --3.000H+ +1.000Pa+4 +3.000H2O = Pa(OH)3+ - log_k -1.50 #76BAE/MES - -analytic -15.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000H+ +1.000PaO2+ = PaO(OH)+2 - log_k +1.25 #Original data 03TRU/LEN and 04FOU/PER - delta_h -5.700 #kJ/mol 03TRU/LEN - -analytic 25.14029E-2 00.00000E+0 29.77317E+1 00.00000E+0 00.00000E+0 - -+2.000H+ +1.000SO4-2 +1.000PaO2+ -1.000H2O = PaO(SO4)+ - log_k +5.13 #07GIA/TRU - -analytic 51.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+2.000H+ +2.000SO4-2 +1.000PaO2+ -1.000H2O = PaO(SO4)2- - log_k +8.24 #07GIA/TRU - -analytic 82.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+2.000H+ +3.000SO4-2 +1.000PaO2+ -1.000H2O = PaO(SO4)3-3 - log_k +9.83 #07GIA/TRU - -analytic 98.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - --1.000H+ +1.000PaO2+ +1.000H2O = PaO2(OH) - log_k -7.00 #Original data 03TRU/LEN and 04FOU/PER - delta_h +61.000 #kJ/mol 03TRU/LEN - -analytic 36.86741E-1 00.00000E+0 -31.86252E+2 00.00000E+0 00.00000E+0 - --2.000H+ +1.000PaO2+ +2.000H2O = PaO2(OH)2- - log_k -16.40 #04FOU/PER - -analytic -16.40000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pb+2 +1.000B(OH)4- = Pb(B(OH)4)+ - log_k +5.20 #80BAS - -analytic 52.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pb+2 +3.000B(OH)4- = Pb(B(OH)4)3- - log_k +11.18 #80BAS - -analytic 11.18000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pb+2 +1.000CO3-2 = Pb(CO3) - log_k +7.00 #06BLA/PIA - delta_h -3.015 #kJ/mol -# Enthalpy of formation: -677.326 kJ/mol - -analytic 64.71795E-1 00.00000E+0 15.74844E+1 00.00000E+0 00.00000E+0 - -+1.000Pb+2 +2.000CO3-2 = Pb(CO3)2-2 - log_k +10.13 #99LOT/OCH; Uncertainty to include available data. - -analytic 10.13000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pb+2 +1.000Edta-4 = Pb(Edta)-2 - log_k +18.80 #04MAR/SMI - -analytic 18.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pb+2 +2.000H+ +1.000Edta-4 = Pb(H2Edta) - log_k +24.90 #04MAR/SMI - -analytic 24.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pb+2 +1.000H2(PO4)- = Pb(H2PO4)+ - log_k +1.50 #74NRI - -analytic 15.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pb+2 +1.000H+ +1.000Edta-4 = Pb(HEdta)- - log_k +23.00 #04MAR/SMI - -analytic 23.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pb+2 +2.000HS- = Pb(HS)2 - log_k +15.01 #06BLA/PIA; Uncertainty to include available data. - delta_h -65.579 #kJ/mol -# Enthalpy of formation: -97.259 kJ/mol - -analytic 35.21052E-1 00.00000E+0 34.25430E+2 00.00000E+0 00.00000E+0 - -+1.000Pb+2 +3.000HS- = Pb(HS)3- - log_k +16.26 #06BLA/PIA; Uncertainty to include available data. - delta_h -73.329 #kJ/mol -# Enthalpy of formation: -121.309 kJ/mol - -analytic 34.13311E-1 00.00000E+0 38.30240E+2 00.00000E+0 00.00000E+0 - -+1.000Pb+2 +1.000NO3- = Pb(NO3)+ - log_k +1.06 #99LOT/OCH - -analytic 10.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pb+2 +2.000NO3- = Pb(NO3)2 - log_k +1.48 #99LOT/OCH - delta_h -11.012 #kJ/mol -# Enthalpy of formation: -423.792 kJ/mol - -analytic -44.92196E-2 00.00000E+0 57.51968E+1 00.00000E+0 00.00000E+0 - -+1.000Pb+2 -1.000H+ +1.000H2O = Pb(OH)+ - log_k -7.51 #99LOT/OCH; Uncertainty to include available data. - delta_h +53.920 #kJ/mol -# Enthalpy of formation: -230.990 kJ/mol - -analytic 19.36379E-1 00.00000E+0 -28.16438E+2 00.00000E+0 00.00000E+0 - -+1.000Pb+2 -2.000H+ +2.000H2O = Pb(OH)2 - log_k -16.95 #99LOT/OCH; Uncertainty to include available data. - delta_h +97.824 #kJ/mol -# Enthalpy of formation: -472.915 kJ/mol - -analytic 18.80291E-2 00.00000E+0 -51.09703E+2 00.00000E+0 00.00000E+0 - -+1.000Pb+2 -3.000H+ +3.000H2O = Pb(OH)3- - log_k -27.20 #01PER/HEF - delta_h +130.485 #kJ/mol -# Enthalpy of formation: -726.085 kJ/mol - -analytic -43.40009E-1 00.00000E+0 -68.15706E+2 00.00000E+0 00.00000E+0 - -+1.000Pb+2 -4.000H+ +4.000H2O = Pb(OH)4-2 - log_k -38.90 #01PER/HEF - delta_h +197.474 #kJ/mol -# Enthalpy of formation: -944.925 kJ/mol - -analytic -43.04040E-1 00.00000E+0 -10.31479E+3 00.00000E+0 00.00000E+0 - -+1.000Pb+2 +1.000Ox-2 = Pb(Ox) - log_k +5.85 #13XIO/KIR - -analytic 58.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pb+2 +2.000Ox-2 = Pb(Ox)2-2 - log_k +8.05 #13XIO/KIR - -analytic 80.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pb+2 +1.000SeO3-2 = Pb(SeO3) - log_k +5.73 #01SEB/POT2 - -analytic 57.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pb+2 +1.000SO4-2 = Pb(SO4) - log_k +2.82 #99LOT/OCH; Uncertainty to include available data. - delta_h +6.861 #kJ/mol -# Enthalpy of formation: -901.559 kJ/mol - -analytic 40.21996E-1 00.00000E+0 -35.83750E+1 00.00000E+0 00.00000E+0 - -+1.000Pb+2 +2.000SO4-2 = Pb(SO4)2-2 - log_k +3.47 #97MAR/SMI; Uncertainty to include available data. - -analytic 34.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+2.000Pb+2 -1.000H+ +1.000H2O = Pb2(OH)+3 - log_k -7.18 #99LOT/OCH; Uncertainty to include available data. - -analytic -71.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+4.000Pb+2 -4.000H+ +4.000H2O = Pb4(OH)4+4 - log_k -20.63 #99LOT/OCH; Uncertainty to include available data. - delta_h +82.038 #kJ/mol -# Enthalpy of formation: -1057.601 kJ/mol - -analytic -62.57559E-1 00.00000E+0 -42.85143E+2 00.00000E+0 00.00000E+0 - -+6.000Pb+2 -8.000H+ +8.000H2O = Pb6(OH)8+4 - log_k -42.68 #99LOT/OCH - delta_h +192.157 #kJ/mol -# Enthalpy of formation: -2088.961 kJ/mol - -analytic -90.15539E-1 00.00000E+0 -10.03706E+3 00.00000E+0 00.00000E+0 - -+1.000Pb+2 +1.000Br- = PbBr+ - log_k +1.70 #82HÖG - delta_h +4.220 #kJ/mol -# Enthalpy of formation: -116.270 kJ/mol - -analytic 24.39312E-1 00.00000E+0 -22.04260E+1 00.00000E+0 00.00000E+0 - -+1.000Pb+2 +2.000Br- = PbBr2 - log_k +1.90 #82HÖG - delta_h +10.979 #kJ/mol -# Enthalpy of formation: -230.920 kJ/mol - -analytic 38.23438E-1 00.00000E+0 -57.34731E+1 00.00000E+0 00.00000E+0 - -+1.000Pb+2 +3.000Br- = PbBr3- - log_k +2.90 #82HÖG - delta_h +10.653 #kJ/mol -# Enthalpy of formation: -352.656 kJ/mol - -analytic 47.66325E-1 00.00000E+0 -55.64449E+1 00.00000E+0 00.00000E+0 - -+1.000Pb+2 +1.000Cl- = PbCl+ - log_k +1.44 #97SVE/SHO; Uncertainty to include available data. - delta_h +4.318 #kJ/mol -# Enthalpy of formation: -161.841 kJ/mol - -analytic 21.96481E-1 00.00000E+0 -22.55448E+1 00.00000E+0 00.00000E+0 - -+1.000Pb+2 +2.000Cl- = PbCl2 - log_k +2.00 #97SVE/SHO; Uncertainty to include available data. - delta_h +7.948 #kJ/mol -# Enthalpy of formation: -325.291 kJ/mol - -analytic 33.92430E-1 00.00000E+0 -41.51530E+1 00.00000E+0 00.00000E+0 - -+1.000Pb+2 +3.000Cl- = PbCl3- - log_k +1.69 #97SVE/SHO; 22. Uncertainty to include available data. - delta_h +7.812 #kJ/mol -# Enthalpy of formation: -492.507 kJ/mol - -analytic 30.58604E-1 00.00000E+0 -40.80492E+1 00.00000E+0 00.00000E+0 - -+1.000Pb+2 +4.000Cl- = PbCl4-2 - log_k +1.40 #97SVE/SHO; 22. Uncertainty to include available data. - delta_h +1.324 #kJ/mol -# Enthalpy of formation: -666.074 kJ/mol - -analytic 16.31955E-1 00.00000E+0 -69.15734E+0 00.00000E+0 00.00000E+0 - -+1.000Pb+2 +1.000F- = PbF+ - log_k +2.27 #99LOT/OCH - delta_h -4.054 #kJ/mol -# Enthalpy of formation: -338.484 kJ/mol - -analytic 15.59770E-1 00.00000E+0 21.17552E+1 00.00000E+0 00.00000E+0 - -+1.000Pb+2 +2.000F- = PbF2 - log_k +3.01 #99LOT/OCH - delta_h -8.879 #kJ/mol -# Enthalpy of formation: -678.659 kJ/mol - -analytic 14.54466E-1 00.00000E+0 46.37825E+1 00.00000E+0 00.00000E+0 - -+1.000Pb+2 -1.000H+ +1.000H2(PO4)- = PbHPO4 - log_k -4.11 #74NRI - -analytic -41.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pb+2 +1.000I- = PbI+ - log_k +1.98 #82HÖG - delta_h +3.874 #kJ/mol -# Enthalpy of formation: -51.986 kJ/mol - -analytic 26.58696E-1 00.00000E+0 -20.23531E+1 00.00000E+0 00.00000E+0 - -+1.000Pb+2 +2.000I- = PbI2 - log_k +3.15 #82HÖG - delta_h +7.106 #kJ/mol -# Enthalpy of formation: -105.533 kJ/mol - -analytic 43.94918E-1 00.00000E+0 -37.11722E+1 00.00000E+0 00.00000E+0 - -+1.000Pb+2 +3.000I- = PbI3- - log_k +3.81 #82HÖG - delta_h +3.163 #kJ/mol -# Enthalpy of formation: -166.256 kJ/mol - -analytic 43.64134E-1 00.00000E+0 -16.52150E+1 00.00000E+0 00.00000E+0 - -+1.000Pb+2 +4.000I- = PbI4-2 - log_k +3.75 #82HÖG - delta_h -15.561 #kJ/mol -# Enthalpy of formation: -241.760 kJ/mol - -analytic 10.23830E-1 00.00000E+0 81.28076E+1 00.00000E+0 00.00000E+0 - -+1.000Pb+2 +1.000Pyrophos-4 = PbPyrophos-2 - log_k +8.33 #82WAG/EVA - -analytic 83.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pd+2 +1.000CO3-2 = Pd(CO3) - log_k +6.83 #87BRO/WAN - delta_h -8.843 #kJ/mol -# Enthalpy of formation: -494.184 kJ/mol - -analytic 52.80773E-1 00.00000E+0 46.19021E+1 00.00000E+0 00.00000E+0 - -+1.000Pd+2 +2.000CO3-2 = Pd(CO3)2-2 - log_k +12.53 #87BRO/WAN - -analytic 12.53000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pd+2 +1.000NH3 = Pd(NH3)+2 - log_k +9.60 #68RAS/JOR - -analytic 96.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pd+2 +2.000NH3 = Pd(NH3)2+2 - log_k +18.50 #68RAS/JOR - -analytic 18.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pd+2 +3.000NH3 = Pd(NH3)3+2 - log_k +26.00 #68RAS/JOR - -analytic 26.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pd+2 +4.000NH3 = Pd(NH3)4+2 - log_k +32.80 #68RAS/JOR - -analytic 32.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - --1.000H+ +1.000Pd+2 +1.000H2O = Pd(OH)+ - log_k -1.86 #70NAB/KAL - delta_h +11.908 #kJ/mol -# Enthalpy of formation: -84.032 kJ/mol - -analytic 22.61920E-2 00.00000E+0 -62.19982E+1 00.00000E+0 00.00000E+0 - --2.000H+ +1.000Pd+2 +2.000H2O = Pd(OH)2 - log_k -3.49 #12RAI/YUI - delta_h +13.576 #kJ/mol -# Enthalpy of formation: -368.195 kJ/mol - -analytic -11.11587E-1 00.00000E+0 -70.91239E+1 00.00000E+0 00.00000E+0 - --3.000H+ +1.000Pd+2 +3.000H2O = Pd(OH)3- - log_k -15.48 #12RAI/YUI - delta_h +52.289 #kJ/mol -# Enthalpy of formation: -615.311 kJ/mol - -analytic -63.19360E-1 00.00000E+0 -27.31245E+2 00.00000E+0 00.00000E+0 - -+1.000Pd+2 +1.000SO4-2 = Pd(SO4) - log_k +2.91 #87BRO/WAN - delta_h +4.588 #kJ/mol -# Enthalpy of formation: -714.862 kJ/mol - -analytic 37.13783E-1 00.00000E+0 -23.96479E+1 00.00000E+0 00.00000E+0 - -+1.000Pd+2 +2.000SO4-2 = Pd(SO4)2-2 - log_k +4.17 #82HOG - -analytic 41.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pd+2 +1.000Br- = PdBr+ - log_k +5.77 #72ELD - delta_h -30.145 #kJ/mol -# Enthalpy of formation: +38.334 kJ/mol - -analytic 48.88227E-2 00.00000E+0 15.74583E+2 00.00000E+0 00.00000E+0 - -+1.000Pd+2 +2.000Br- = PdBr2 - log_k +10.06 #72ELD - delta_h -57.714 #kJ/mol -# Enthalpy of formation: -110.644 kJ/mol - -analytic -51.05877E-3 00.00000E+0 30.14612E+2 00.00000E+0 00.00000E+0 - -+1.000Pd+2 +3.000Br- = PdBr3- - log_k +13.75 #72ELD - delta_h -92.390 #kJ/mol -# Enthalpy of formation: -266.730 kJ/mol - -analytic -24.36033E-1 00.00000E+0 48.25866E+2 00.00000E+0 00.00000E+0 - -+1.000Pd+2 +4.000Br- = PdBr4-2 - log_k +15.11 #72ELD - delta_h -126.688 #kJ/mol -# Enthalpy of formation: -422.437 kJ/mol - -analytic -70.84785E-1 00.00000E+0 66.17375E+2 00.00000E+0 00.00000E+0 - -+1.000Pd+2 +1.000Cl- = PdCl+ - log_k +5.00 #12RAI/YUI - delta_h -23.954 #kJ/mol -# Enthalpy of formation: -1.145 kJ/mol - -analytic 80.34393E-2 00.00000E+0 12.51205E+2 00.00000E+0 00.00000E+0 - -+1.000Pd+2 +2.000Cl- = PdCl2 - log_k +8.42 #12RAI/YUI - delta_h -48.037 #kJ/mol -# Enthalpy of formation: -192.307 kJ/mol - -analytic 42.78852E-4 00.00000E+0 25.09147E+2 00.00000E+0 00.00000E+0 - -+1.000Pd+2 +3.000Cl- = PdCl3- - log_k +10.93 #12RAI/YUI - delta_h -77.749 #kJ/mol -# Enthalpy of formation: -389.099 kJ/mol - -analytic -26.91040E-1 00.00000E+0 40.61113E+2 00.00000E+0 00.00000E+0 - --1.000H+ +1.000Pd+2 +3.000Cl- +1.000H2O = PdCl3(OH)-2 - log_k +2.42 #12RAI/YUI - -analytic 24.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pd+2 +4.000Cl- = PdCl4-2 - log_k +13.05 #12RAI/YUI - delta_h -120.180 #kJ/mol -# Enthalpy of formation: -598.610 kJ/mol - -analytic -80.04632E-1 00.00000E+0 62.77439E+2 00.00000E+0 00.00000E+0 - -+1.000Pd+2 +1.000I- = PdI+ - log_k +10.40 #89BAE/McK - delta_h -58.206 #kJ/mol -# Enthalpy of formation: +74.903 kJ/mol - -analytic 20.27465E-2 00.00000E+0 30.40311E+2 00.00000E+0 00.00000E+0 - -+1.000Pd+2 +2.000I- = PdI2 - log_k +14.50 #97BOU - delta_h -83.425 #kJ/mol -# Enthalpy of formation: -7.096 kJ/mol - -analytic -11.54326E-2 00.00000E+0 43.57591E+2 00.00000E+0 00.00000E+0 - -+1.000Pd+2 +3.000I- = PdI3- - log_k +18.60 #97BOU - delta_h -121.755 #kJ/mol -# Enthalpy of formation: -102.205 kJ/mol - -analytic -27.30560E-1 00.00000E+0 63.59707E+2 00.00000E+0 00.00000E+0 - -+1.000Pd+2 +4.000I- = PdI4-2 - log_k +24.64 - delta_h -190.061 #kJ/mol -# Enthalpy of formation: -227.291 kJ/mol - -analytic -86.57258E-1 00.00000E+0 99.27577E+2 00.00000E+0 00.00000E+0 - --2.000H+ +1.000H2(PO4)- = PO4-3 - log_k -19.56 #89COX/WAG - delta_h +18.200 #kJ/mol + -analytic -42.21632E-1 00E+0 -29.1542E+2 00E+0 00E+0 + +- H+ + Pa+4 + H2O = Pa(OH)+3 + log_k 0.84 #76BAE/MES + -analytic 84E-2 00E+0 00E+0 00E+0 00E+0 + +- 2 H+ + Pa+4 + 2 H2O = Pa(OH)2+2 + log_k -0.02 #76BAE/MES + -analytic -20E-3 00E+0 00E+0 00E+0 00E+0 + +- 3 H+ + Pa+4 + 3 H2O = Pa(OH)3+ + log_k -1.5 #76BAE/MES + -analytic -15E-1 00E+0 00E+0 00E+0 00E+0 + +H+ + PaO2+ = PaO(OH)+2 + log_k 1.25 #Original data 03TRU/LEN and 04FOU/PER + delta_h -5.7 #kJ/mol 03TRU/LEN + -analytic 25.14029E-2 00E+0 29.77317E+1 00E+0 00E+0 + +2 H+ + SO4-2 + PaO2+ - H2O = PaO(SO4)+ + log_k 5.13 #07GIA/TRU + -analytic 51.3E-1 00E+0 00E+0 00E+0 00E+0 + +2 H+ + 2 SO4-2 + PaO2+ - H2O = PaO(SO4)2- + log_k 8.24 #07GIA/TRU + -analytic 82.4E-1 00E+0 00E+0 00E+0 00E+0 + +2 H+ + 3 SO4-2 + PaO2+ - H2O = PaO(SO4)3-3 + log_k 9.83 #07GIA/TRU + -analytic 98.3E-1 00E+0 00E+0 00E+0 00E+0 + +- H+ + PaO2+ + H2O = PaO2(OH) + log_k -7 #Original data 03TRU/LEN and 04FOU/PER + delta_h 61 #kJ/mol 03TRU/LEN + -analytic 36.86741E-1 00E+0 -31.86252E+2 00E+0 00E+0 + +- 2 H+ + PaO2+ + 2 H2O = PaO2(OH)2- + log_k -16.4 #04FOU/PER + -analytic -16.4E+0 00E+0 00E+0 00E+0 00E+0 + +Pb+2 + B(OH)4- = Pb(B(OH)4)+ + log_k 5.2 #80BAS + -analytic 52E-1 00E+0 00E+0 00E+0 00E+0 + +Pb+2 + 3 B(OH)4- = Pb(B(OH)4)3- + log_k 11.18 #80BAS + -analytic 11.18E+0 00E+0 00E+0 00E+0 00E+0 + +Pb+2 + CO3-2 = Pb(CO3) + log_k 7 #06BLA/PIA + delta_h -3.015 #kJ/mol +# Enthalpy of formation: -677.326 kJ/mol + -analytic 64.71795E-1 00E+0 15.74844E+1 00E+0 00E+0 + +Pb+2 + 2 CO3-2 = Pb(CO3)2-2 + log_k 10.13 #99LOT/OCH; Uncertainty to include available data. + -analytic 10.13E+0 00E+0 00E+0 00E+0 00E+0 + +Pb+2 + Edta-4 = Pb(Edta)-2 + log_k 18.8 #04MAR/SMI + -analytic 18.8E+0 00E+0 00E+0 00E+0 00E+0 + +Pb+2 + 2 H+ + Edta-4 = Pb(H2Edta) + log_k 24.9 #04MAR/SMI + -analytic 24.9E+0 00E+0 00E+0 00E+0 00E+0 + +Pb+2 + H2(PO4)- = Pb(H2PO4)+ + log_k 1.5 #74NRI + -analytic 15E-1 00E+0 00E+0 00E+0 00E+0 + +Pb+2 + H+ + Edta-4 = Pb(HEdta)- + log_k 23 #04MAR/SMI + -analytic 23E+0 00E+0 00E+0 00E+0 00E+0 + +Pb+2 + 2 HS- = Pb(HS)2 + log_k 15.01 #06BLA/PIA; Uncertainty to include available data. + delta_h -65.579 #kJ/mol +# Enthalpy of formation: -97.259 kJ/mol + -analytic 35.21052E-1 00E+0 34.2543E+2 00E+0 00E+0 + +Pb+2 + 3 HS- = Pb(HS)3- + log_k 16.26 #06BLA/PIA; Uncertainty to include available data. + delta_h -73.329 #kJ/mol +# Enthalpy of formation: -121.309 kJ/mol + -analytic 34.13311E-1 00E+0 38.3024E+2 00E+0 00E+0 + +Pb+2 + NO3- = Pb(NO3)+ + log_k 1.06 #99LOT/OCH + -analytic 10.6E-1 00E+0 00E+0 00E+0 00E+0 + +Pb+2 + 2 NO3- = Pb(NO3)2 + log_k 1.48 #99LOT/OCH + delta_h -11.012 #kJ/mol +# Enthalpy of formation: -423.792 kJ/mol + -analytic -44.92196E-2 00E+0 57.51968E+1 00E+0 00E+0 + +Pb+2 - H+ + H2O = Pb(OH)+ + log_k -7.51 #99LOT/OCH; Uncertainty to include available data. + delta_h 53.92 #kJ/mol +# Enthalpy of formation: -230.990 kJ/mol + -analytic 19.36379E-1 00E+0 -28.16438E+2 00E+0 00E+0 + +Pb+2 - 2 H+ + 2 H2O = Pb(OH)2 + log_k -16.95 #99LOT/OCH; Uncertainty to include available data. + delta_h 97.824 #kJ/mol +# Enthalpy of formation: -472.915 kJ/mol + -analytic 18.80291E-2 00E+0 -51.09703E+2 00E+0 00E+0 + +Pb+2 - 3 H+ + 3 H2O = Pb(OH)3- + log_k -27.2 #01PER/HEF + delta_h 130.485 #kJ/mol +# Enthalpy of formation: -726.085 kJ/mol + -analytic -43.40009E-1 00E+0 -68.15706E+2 00E+0 00E+0 + +Pb+2 - 4 H+ + 4 H2O = Pb(OH)4-2 + log_k -38.9 #01PER/HEF + delta_h 197.474 #kJ/mol +# Enthalpy of formation: -944.925 kJ/mol + -analytic -43.0404E-1 00E+0 -10.31479E+3 00E+0 00E+0 + +Pb+2 + Ox-2 = Pb(Ox) + log_k 5.85 #13XIO/KIR + -analytic 58.5E-1 00E+0 00E+0 00E+0 00E+0 + +Pb+2 + 2 Ox-2 = Pb(Ox)2-2 + log_k 8.05 #13XIO/KIR + -analytic 80.5E-1 00E+0 00E+0 00E+0 00E+0 + +Pb+2 + SeO3-2 = Pb(SeO3) + log_k 5.73 #01SEB/POT2 + -analytic 57.3E-1 00E+0 00E+0 00E+0 00E+0 + +Pb+2 + SO4-2 = Pb(SO4) + log_k 2.82 #99LOT/OCH; Uncertainty to include available data. + delta_h 6.861 #kJ/mol +# Enthalpy of formation: -901.559 kJ/mol + -analytic 40.21996E-1 00E+0 -35.8375E+1 00E+0 00E+0 + +Pb+2 + 2 SO4-2 = Pb(SO4)2-2 + log_k 3.47 #97MAR/SMI; Uncertainty to include available data. + -analytic 34.7E-1 00E+0 00E+0 00E+0 00E+0 + +2 Pb+2 - H+ + H2O = Pb2(OH)+3 + log_k -7.18 #99LOT/OCH; Uncertainty to include available data. + -analytic -71.8E-1 00E+0 00E+0 00E+0 00E+0 + +4 Pb+2 - 4 H+ + 4 H2O = Pb4(OH)4+4 + log_k -20.63 #99LOT/OCH; Uncertainty to include available data. + delta_h 82.038 #kJ/mol +# Enthalpy of formation: -1057.601 kJ/mol + -analytic -62.57559E-1 00E+0 -42.85143E+2 00E+0 00E+0 + +6 Pb+2 - 8 H+ + 8 H2O = Pb6(OH)8+4 + log_k -42.68 #99LOT/OCH + delta_h 192.157 #kJ/mol +# Enthalpy of formation: -2088.961 kJ/mol + -analytic -90.15539E-1 00E+0 -10.03706E+3 00E+0 00E+0 + +Pb+2 + Br- = PbBr+ + log_k 1.7 #82HÖG + delta_h 4.22 #kJ/mol +# Enthalpy of formation: -116.270 kJ/mol + -analytic 24.39312E-1 00E+0 -22.0426E+1 00E+0 00E+0 + +Pb+2 + 2 Br- = PbBr2 + log_k 1.9 #82HÖG + delta_h 10.979 #kJ/mol +# Enthalpy of formation: -230.920 kJ/mol + -analytic 38.23438E-1 00E+0 -57.34731E+1 00E+0 00E+0 + +Pb+2 + 3 Br- = PbBr3- + log_k 2.9 #82HÖG + delta_h 10.653 #kJ/mol +# Enthalpy of formation: -352.656 kJ/mol + -analytic 47.66325E-1 00E+0 -55.64449E+1 00E+0 00E+0 + +Pb+2 + Cl- = PbCl+ + log_k 1.44 #97SVE/SHO; Uncertainty to include available data. + delta_h 4.318 #kJ/mol +# Enthalpy of formation: -161.841 kJ/mol + -analytic 21.96481E-1 00E+0 -22.55448E+1 00E+0 00E+0 + +Pb+2 + 2 Cl- = PbCl2 + log_k 2 #97SVE/SHO; Uncertainty to include available data. + delta_h 7.948 #kJ/mol +# Enthalpy of formation: -325.291 kJ/mol + -analytic 33.9243E-1 00E+0 -41.5153E+1 00E+0 00E+0 + +Pb+2 + 3 Cl- = PbCl3- + log_k 1.69 #97SVE/SHO; 22 Uncertainty to include available data. + delta_h 7.812 #kJ/mol +# Enthalpy of formation: -492.507 kJ/mol + -analytic 30.58604E-1 00E+0 -40.80492E+1 00E+0 00E+0 + +Pb+2 + 4 Cl- = PbCl4-2 + log_k 1.4 #97SVE/SHO; 22 Uncertainty to include available data. + delta_h 1.324 #kJ/mol +# Enthalpy of formation: -666.074 kJ/mol + -analytic 16.31955E-1 00E+0 -69.15734E+0 00E+0 00E+0 + +Pb+2 + F- = PbF+ + log_k 2.27 #99LOT/OCH + delta_h -4.054 #kJ/mol +# Enthalpy of formation: -338.484 kJ/mol + -analytic 15.5977E-1 00E+0 21.17552E+1 00E+0 00E+0 + +Pb+2 + 2 F- = PbF2 + log_k 3.01 #99LOT/OCH + delta_h -8.879 #kJ/mol +# Enthalpy of formation: -678.659 kJ/mol + -analytic 14.54466E-1 00E+0 46.37825E+1 00E+0 00E+0 + +Pb+2 - H+ + H2(PO4)- = PbHPO4 + log_k -4.11 #74NRI + -analytic -41.1E-1 00E+0 00E+0 00E+0 00E+0 + +Pb+2 + I- = PbI+ + log_k 1.98 #82HÖG + delta_h 3.874 #kJ/mol +# Enthalpy of formation: -51.986 kJ/mol + -analytic 26.58696E-1 00E+0 -20.23531E+1 00E+0 00E+0 + +Pb+2 + 2 I- = PbI2 + log_k 3.15 #82HÖG + delta_h 7.106 #kJ/mol +# Enthalpy of formation: -105.533 kJ/mol + -analytic 43.94918E-1 00E+0 -37.11722E+1 00E+0 00E+0 + +Pb+2 + 3 I- = PbI3- + log_k 3.81 #82HÖG + delta_h 3.163 #kJ/mol +# Enthalpy of formation: -166.256 kJ/mol + -analytic 43.64134E-1 00E+0 -16.5215E+1 00E+0 00E+0 + +Pb+2 + 4 I- = PbI4-2 + log_k 3.75 #82HÖG + delta_h -15.561 #kJ/mol +# Enthalpy of formation: -241.760 kJ/mol + -analytic 10.2383E-1 00E+0 81.28076E+1 00E+0 00E+0 + +Pb+2 + Pyrophos-4 = PbPyrophos-2 + log_k 8.33 #82WAG/EVA + -analytic 83.3E-1 00E+0 00E+0 00E+0 00E+0 + +Pd+2 + CO3-2 = Pd(CO3) + log_k 6.83 #87BRO/WAN + delta_h -8.843 #kJ/mol +# Enthalpy of formation: -494.184 kJ/mol + -analytic 52.80773E-1 00E+0 46.19021E+1 00E+0 00E+0 + +Pd+2 + 2 CO3-2 = Pd(CO3)2-2 + log_k 12.53 #87BRO/WAN + -analytic 12.53E+0 00E+0 00E+0 00E+0 00E+0 + +Pd+2 + NH3 = Pd(NH3)+2 + log_k 9.6 #68RAS/JOR + -analytic 96E-1 00E+0 00E+0 00E+0 00E+0 + +Pd+2 + 2 NH3 = Pd(NH3)2+2 + log_k 18.5 #68RAS/JOR + -analytic 18.5E+0 00E+0 00E+0 00E+0 00E+0 + +Pd+2 + 3 NH3 = Pd(NH3)3+2 + log_k 26 #68RAS/JOR + -analytic 26E+0 00E+0 00E+0 00E+0 00E+0 + +Pd+2 + 4 NH3 = Pd(NH3)4+2 + log_k 32.8 #68RAS/JOR + -analytic 32.8E+0 00E+0 00E+0 00E+0 00E+0 + +- H+ + Pd+2 + H2O = Pd(OH)+ + log_k -1.86 #70NAB/KAL + delta_h 11.908 #kJ/mol +# Enthalpy of formation: -84.032 kJ/mol + -analytic 22.6192E-2 00E+0 -62.19982E+1 00E+0 00E+0 + +- 2 H+ + Pd+2 + 2 H2O = Pd(OH)2 + log_k -3.49 #12RAI/YUI + delta_h 13.576 #kJ/mol +# Enthalpy of formation: -368.195 kJ/mol + -analytic -11.11587E-1 00E+0 -70.91239E+1 00E+0 00E+0 + +- 3 H+ + Pd+2 + 3 H2O = Pd(OH)3- + log_k -15.48 #12RAI/YUI + delta_h 52.289 #kJ/mol +# Enthalpy of formation: -615.311 kJ/mol + -analytic -63.1936E-1 00E+0 -27.31245E+2 00E+0 00E+0 + +Pd+2 + SO4-2 = Pd(SO4) + log_k 2.91 #87BRO/WAN + delta_h 4.588 #kJ/mol +# Enthalpy of formation: -714.862 kJ/mol + -analytic 37.13783E-1 00E+0 -23.96479E+1 00E+0 00E+0 + +Pd+2 + 2 SO4-2 = Pd(SO4)2-2 + log_k 4.17 #82HOG + -analytic 41.7E-1 00E+0 00E+0 00E+0 00E+0 + +Pd+2 + Br- = PdBr+ + log_k 5.77 #72ELD + delta_h -30.145 #kJ/mol +# Enthalpy of formation: +38.334 kJ/mol + -analytic 48.88227E-2 00E+0 15.74583E+2 00E+0 00E+0 + +Pd+2 + 2 Br- = PdBr2 + log_k 10.06 #72ELD + delta_h -57.714 #kJ/mol +# Enthalpy of formation: -110.644 kJ/mol + -analytic -51.05877E-3 00E+0 30.14612E+2 00E+0 00E+0 + +Pd+2 + 3 Br- = PdBr3- + log_k 13.75 #72ELD + delta_h -92.39 #kJ/mol +# Enthalpy of formation: -266.730 kJ/mol + -analytic -24.36033E-1 00E+0 48.25866E+2 00E+0 00E+0 + +Pd+2 + 4 Br- = PdBr4-2 + log_k 15.11 #72ELD + delta_h -126.688 #kJ/mol +# Enthalpy of formation: -422.437 kJ/mol + -analytic -70.84785E-1 00E+0 66.17375E+2 00E+0 00E+0 + +Pd+2 + Cl- = PdCl+ + log_k 5 #12RAI/YUI + delta_h -23.954 #kJ/mol +# Enthalpy of formation: -1.145 kJ/mol + -analytic 80.34393E-2 00E+0 12.51205E+2 00E+0 00E+0 + +Pd+2 + 2 Cl- = PdCl2 + log_k 8.42 #12RAI/YUI + delta_h -48.037 #kJ/mol +# Enthalpy of formation: -192.307 kJ/mol + -analytic 42.78852E-4 00E+0 25.09147E+2 00E+0 00E+0 + +Pd+2 + 3 Cl- = PdCl3- + log_k 10.93 #12RAI/YUI + delta_h -77.749 #kJ/mol +# Enthalpy of formation: -389.099 kJ/mol + -analytic -26.9104E-1 00E+0 40.61113E+2 00E+0 00E+0 + +- H+ + Pd+2 + 3 Cl- + H2O = PdCl3(OH)-2 + log_k 2.42 #12RAI/YUI + -analytic 24.2E-1 00E+0 00E+0 00E+0 00E+0 + +Pd+2 + 4 Cl- = PdCl4-2 + log_k 13.05 #12RAI/YUI + delta_h -120.18 #kJ/mol +# Enthalpy of formation: -598.610 kJ/mol + -analytic -80.04632E-1 00E+0 62.77439E+2 00E+0 00E+0 + +Pd+2 + I- = PdI+ + log_k 10.4 #89BAE/McK + delta_h -58.206 #kJ/mol +# Enthalpy of formation: +74.903 kJ/mol + -analytic 20.27465E-2 00E+0 30.40311E+2 00E+0 00E+0 + +Pd+2 + 2 I- = PdI2 + log_k 14.5 #97BOU + delta_h -83.425 #kJ/mol +# Enthalpy of formation: -7.096 kJ/mol + -analytic -11.54326E-2 00E+0 43.57591E+2 00E+0 00E+0 + +Pd+2 + 3 I- = PdI3- + log_k 18.6 #97BOU + delta_h -121.755 #kJ/mol +# Enthalpy of formation: -102.205 kJ/mol + -analytic -27.3056E-1 00E+0 63.59707E+2 00E+0 00E+0 + +Pd+2 + 4 I- = PdI4-2 + log_k 24.64 + delta_h -190.061 #kJ/mol +# Enthalpy of formation: -227.291 kJ/mol + -analytic -86.57258E-1 00E+0 99.27577E+2 00E+0 00E+0 + +- 2 H+ + H2(PO4)- = PO4-3 + log_k -19.56 #89COX/WAG + delta_h 18.2 #kJ/mol # Enthalpy of formation: -1284.400 kJ/mol 89COX/WAG - -analytic -16.37150E+0 00.00000E+0 -95.06522E+1 00.00000E+0 00.00000E+0 + -analytic -16.3715E+0 00E+0 -95.06522E+1 00E+0 00E+0 -+1.000Pu+3 +1.000Acetate- = Pu(Acetate)+2 - log_k +2.85 #69MOS - -analytic 28.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+4 +1.000Acetate- = Pu(Acetate)+3 - log_k +5.93 #62SCH/NEB - -analytic 59.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+3 +2.000Acetate- = Pu(Acetate)2+ - log_k +5.06 #69MOS - -analytic 50.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+4 +2.000Acetate- = Pu(Acetate)2+2 - log_k +10.09 #62SCH/NEB - -analytic 10.09000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+3 +3.000Acetate- = Pu(Acetate)3 - log_k +6.57 #69MOS - -analytic 65.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+3 +1.000Cit-3 = Pu(Cit) - log_k +8.55 #Analogy with Am - -analytic 85.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+3 +2.000Cit-3 = Pu(Cit)2-3 - log_k +13.90 #Analogy with Am - -analytic 13.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+3 +1.000CO3-2 = Pu(CO3)+ - log_k +7.64 #Estimated by correlation with An(III) in function of ionic radii - delta_h +14.742 #kJ/mol -# Enthalpy of formation: -1252.279 kJ/mol - -analytic 10.22269E+0 00.00000E+0 -77.00283E+1 00.00000E+0 00.00000E+0 - -+1.000Pu+3 +2.000CO3-2 = Pu(CO3)2- - log_k +12.54 #Estimated by correlation with An(III) in function of ionic radii - -analytic 12.54000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+3 +3.000CO3-2 = Pu(CO3)3-3 - log_k +15.20 #Estimated by correlation with An(III) in function of ionic radii - -analytic 15.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+4 +4.000CO3-2 = Pu(CO3)4-4 - log_k +37.00 #03GUI/FAN - -analytic 37.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+4 +5.000CO3-2 = Pu(CO3)5-6 - log_k +35.65 #03GUI/FAN - -analytic 35.65000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+4 +1.000Edta-4 = Pu(Edta) - log_k +31.80 #Recommended in 05HUM/AND - -analytic 31.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+3 +1.000Edta-4 = Pu(Edta)- - log_k +20.18 #05HUM/AND - delta_h -8.700 #kJ/mol 05HUM/AND -# Enthalpy of formation: -2305.290 kJ/mol - -analytic 18.65583E+0 00.00000E+0 45.44326E+1 00.00000E+0 00.00000E+0 - -+1.000Pu+3 +1.000H2(PO4)- = Pu(H2PO4)+2 - log_k +2.20 #10RAI/MOO - -analytic 22.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+3 +1.000H+ +1.000Cit-3 = Pu(HCit)+ - log_k +12.86 #Analogy with Am - -analytic 12.86000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+3 +2.000H+ +2.000Cit-3 = Pu(HCit)2- - log_k +23.52 #Analogy with Am - -analytic 23.52000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+3 +1.000H+ +1.000Edta-4 = Pu(HEdta) - log_k +22.02 #05HUM/AND - -analytic 22.02000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+3 -1.000H+ +1.000H2(PO4)- = Pu(HPO4)+ - log_k -1.81 #Estimated by correlation with An(III) in function of ionic radii - -analytic -18.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+3 -2.000H+ +2.000H2(PO4)- = Pu(HPO4)2- - log_k -5.45 #Estimated by correlation with An(III) in function of ionic radii - -analytic -54.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+3 +1.000NO3- = Pu(NO3)+2 - log_k +1.33 #95SIL/BID, LogK selected in analogy to Am (NEA recommendation 95SIL/BID) - -analytic 13.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+4 +1.000NO3- = Pu(NO3)+3 - log_k +1.95 #01LEM/FUG - -analytic 19.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+3 +1.000Nta-3 = Pu(Nta) - log_k +13.10 #95AKR/BOU - -analytic 13.10000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+4 +1.000Nta-3 = Pu(Nta)+ - log_k +25.72 #16BON/AUP - -analytic 25.72000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+3 -1.000H+ +1.000H2O = Pu(OH)+2 - log_k -6.18 #20GRE/GAO - delta_h +30.753 #kJ/mol -# Enthalpy of formation: -846.866 kJ/mol - -analytic -79.23057E-2 00.00000E+0 -16.06341E+2 00.00000E+0 00.00000E+0 - -+1.000Pu+4 -1.000H+ +1.000H2O = Pu(OH)+3 - log_k +0.60 #99NEC, 01NEC/KIM, 03GUI/FAN - delta_h +22.922 #kJ/mol -# Enthalpy of formation: -802.803 kJ/mol - -analytic 46.15762E-1 00.00000E+0 -11.97299E+2 00.00000E+0 00.00000E+0 - -+1.000Pu+4 -2.000H+ +2.000CO3-2 +2.000H2O = Pu(OH)2(CO3)2-2 - log_k +18.21 #99RAI/HES1 - -analytic 18.21000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+3 -2.000H+ +1.000HGlu- +2.000H2O = Pu(OH)2(HGlu) - log_k -10.97 #Analogy with Pu(OH)2(HIsa)(aq) - -analytic -10.97000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+3 -2.000H+ +1.000HIsa- +2.000H2O = Pu(OH)2(HIsa) - log_k -10.97 #18TAS/GAO - -analytic -10.97000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+3 -2.000H+ +2.000H2O = Pu(OH)2+ - log_k -15.10 #Analogy with Am(III) - delta_h +89.712 #kJ/mol -# Enthalpy of formation: -1073.737 kJ/mol - -analytic 61.68677E-2 00.00000E+0 -46.85984E+2 00.00000E+0 00.00000E+0 - -+1.000Pu+4 -2.000H+ +2.000H2O = Pu(OH)2+2 - log_k +0.60 #99NEC, 01NEC/KIM, 03GUI/FAN - delta_h +39.780 #kJ/mol -# Enthalpy of formation: -1071.775 kJ/mol - -analytic 75.69157E-1 00.00000E+0 -20.77854E+2 00.00000E+0 00.00000E+0 - -+1.000Pu+4 -2.000H+ +1.000Edta-4 +2.000H2O = Pu(OH)2Edta-2 - log_k +18.02 #21DIB/TAS - -analytic 18.02000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+3 -3.000H+ +3.000H2O = Pu(OH)3 - log_k -26.20 #20GRE/GAO - delta_h +151.892 #kJ/mol -# Enthalpy of formation: -1297.387 kJ/mol - -analytic 41.03361E-2 00.00000E+0 -79.33872E+2 00.00000E+0 00.00000E+0 - -+1.000Pu+4 -3.000H+ +1.000HGlu- +3.000H2O = Pu(OH)3(HGlu) - log_k +4.75 #06GAO/GRI - -analytic 47.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+4 -3.000H+ +3.000H2O = Pu(OH)3+ - log_k -2.30 #99NEC, 01NEC/KIM, 03GUI/FAN - delta_h +64.376 #kJ/mol -# Enthalpy of formation: -1333.008 kJ/mol - -analytic 89.78191E-1 00.00000E+0 -33.62593E+2 00.00000E+0 00.00000E+0 - -+1.000Pu+4 -3.000H+ +1.000Edta-4 +3.000H2O = Pu(OH)3Edta-3 - log_k +8.50 #21DIB/TAS - -analytic 85.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+4 -4.000H+ +4.000H2O = Pu(OH)4 - log_k -8.50 #03GUI/FAN - delta_h +98.586 #kJ/mol -# Enthalpy of formation: -1584.627 kJ/mol - -analytic 87.71526E-1 00.00000E+0 -51.49505E+2 00.00000E+0 00.00000E+0 - -+1.000Pu+4 -4.000H+ +1.000HGlu- +4.000H2O = Pu(OH)4(HGlu)- - log_k -2.70 #06GAO/GRI - -analytic -27.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+4 -4.000H+ +2.000HGlu- +4.000H2O = Pu(OH)4(HGlu)2-2 - log_k -2.83 #Analogy with An(IV)-ISA - -analytic -28.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+4 -4.000H+ +1.000HIsa- +4.000H2O = Pu(OH)4(HIsa)- - log_k -5.03 #18TAS/GAO & TAS/GAO1 - -analytic -50.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+4 -4.000H+ +2.000HIsa- +4.000H2O = Pu(OH)4(HIsa)2-2 - log_k -2.83 #23ROD/COL - -analytic -28.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+4 -5.000H+ +1.000HGlu- +5.000H2O = Pu(OH)5(HGlu)-2 - log_k -16.92 #Analogy with An(IV)-ISA - -analytic -16.92000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+4 -5.000H+ +1.000HIsa- +5.000H2O = Pu(OH)5(HIsa)-2 - log_k -16.92 #18TAS/GAO & 18TAS/GAO1 - -analytic -16.92000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+4 -1.000H+ +1.000Edta-4 +1.000H2O = Pu(OH)Edta- - log_k +23.00 #21DIB/TAS - -analytic 23.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+3 +1.000Ox-2 = Pu(Ox)+ - log_k +6.49 #12GRI/GAR2 - -analytic 64.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+4 +1.000Ox-2 = Pu(Ox)+2 - log_k +11.40 #05HUM/AND - -analytic 11.40000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+4 +2.000Ox-2 = Pu(Ox)2 - log_k +20.60 #05HUM/AND - -analytic 20.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+3 +2.000Ox-2 = Pu(Ox)2- - log_k +10.62 #12GRI/GAR2 - -analytic 10.62000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+4 +3.000Ox-2 = Pu(Ox)3-2 - log_k +25.69 #05HUM/AND - -analytic 25.69000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+3 +3.000Ox-2 = Pu(Ox)3-3 - log_k +13.22 #12GRI/GAR2 - -analytic 13.22000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+3 -2.000H+ +1.000H2(PO4)- = Pu(PO4) - log_k -7.91 #Estimated by correlation with An(III) in function of ionic radii - -analytic -79.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+3 -4.000H+ +2.000H2(PO4)- = Pu(PO4)2-3 - log_k -19.71 #Estimated by correlation with An(III) in function of ionic radii - -analytic -19.71000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+3 +1.000SO4-2 = Pu(SO4)+ - log_k +3.91 #01LEM/FUG - delta_h +17.240 #kJ/mol 01LEM/FUG -# Enthalpy of formation: -1483.890 kJ/mol - -analytic 69.30318E-1 00.00000E+0 -90.05079E+1 00.00000E+0 00.00000E+0 - -+1.000Pu+4 +1.000SO4-2 = Pu(SO4)+2 - log_k +6.89 #01LEM/FUG - delta_h +13.754 #kJ/mol -# Enthalpy of formation: -1435.481 kJ/mol - -analytic 92.99597E-1 00.00000E+0 -71.84215E+1 00.00000E+0 00.00000E+0 - -+1.000Pu+4 +2.000SO4-2 = Pu(SO4)2 - log_k +11.14 #01LEM/FUG - delta_h +43.907 #kJ/mol -# Enthalpy of formation: -2314.667 kJ/mol - -analytic 18.83218E+0 00.00000E+0 -22.93422E+2 00.00000E+0 00.00000E+0 - -+1.000Pu+3 +2.000SO4-2 = Pu(SO4)2- - log_k +5.70 #01LEM/FUG - delta_h +11.880 #kJ/mol 01LEM/FUG -# Enthalpy of formation: -2398.590 kJ/mol - -analytic 77.81287E-1 00.00000E+0 -62.05356E+1 00.00000E+0 00.00000E+0 - -+1.000Pu+4 +1.000Br- = PuBr+3 - log_k +1.60 #01LEM/FUG - -analytic 16.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+4 +1.000Cl- = PuCl+3 - log_k +1.80 #01LEM/FUG - delta_h +19.820 #kJ/mol -# Enthalpy of formation: -687.155 kJ/mol - -analytic 52.72315E-1 00.00000E+0 -10.35271E+2 00.00000E+0 00.00000E+0 - -+1.000Pu+4 +1.000F- = PuF+3 - log_k +8.84 #01LEM/FUG - delta_h +9.100 #kJ/mol 01LEM/FUG -# Enthalpy of formation: -866.145 kJ/mol - -analytic 10.43425E+0 00.00000E+0 -47.53261E+1 00.00000E+0 00.00000E+0 - -+1.000Pu+4 +2.000F- = PuF2+2 - log_k +15.70 #01LEM/FUG - delta_h +11.000 #kJ/mol 01LEM/FUG -# Enthalpy of formation: -1199.595 kJ/mol - -analytic 17.62712E+0 00.00000E+0 -57.45700E+1 00.00000E+0 00.00000E+0 - -+1.000Pu+4 +3.000F- = PuF3+ - log_k +20.11 #01LEM/FUG - -analytic 20.11000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+4 +1.000H+ +1.000H2(PO4)- = PuH3PO4+4 - log_k +4.54 #01LEM/FUG - -analytic 45.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+3 +1.000I- = PuI+2 - log_k +1.10 #01LEM/FUG - -analytic 11.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Pu+4 +1.000I- = PuI+3 - log_k +1.62 #ANDRA report (C RP 0ENQ 02-001,Estimated by correlation with An(IV) in function of ionic radii) - -analytic 16.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000PuO2+2 +1.000Acetate- = PuO2(Acetate)+ - log_k +2.87 #11RIC/GRI - -analytic 28.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000PuO2+2 +2.000Acetate- = PuO2(Acetate)2 - log_k +4.77 #11RIC/GRI - -analytic 47.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000PuO2+2 +3.000Acetate- = PuO2(Acetate)3- - log_k +6.19 #11RIC/GRI - -analytic 61.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000PuO2+2 +1.000CO3-2 = PuO2(CO3) - log_k +9.50 #03GUI/FAN - -analytic 95.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000PuO2+ +1.000CO3-2 = PuO2(CO3)- - log_k +5.03 #20GRE/GAO - -analytic 50.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000PuO2+2 +2.000CO3-2 = PuO2(CO3)2-2 - log_k +14.70 #03GUI/FAN - delta_h -27.000 #kJ/mol 03GUI/FAN -# Enthalpy of formation: -2199.496 kJ/mol - -analytic 99.69803E-1 00.00000E+0 14.10308E+2 00.00000E+0 00.00000E+0 - -+1.000PuO2+ +2.000CO3-2 = PuO2(CO3)2-3 - log_k +6.34 #20GRE/GAO - -analytic 63.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000PuO2+2 +3.000CO3-2 = PuO2(CO3)3-4 - log_k +18.00 #03GUI/FAN - delta_h -38.600 #kJ/mol 03GUI/FAN -# Enthalpy of formation: -2886.326 kJ/mol - -analytic 11.23757E+0 00.00000E+0 20.16218E+2 00.00000E+0 00.00000E+0 - -+1.000PuO2+ +3.000CO3-2 = PuO2(CO3)3-5 - log_k +5.61 #20GRE/GAO - -analytic 56.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+2.000UO2+2 +1.000PuO2+2 +6.000CO3-2 = PuO2(CO3)6(UO2)2-6 - log_k +53.48 #20GRE/GAO - -analytic 53.48000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000PuO2+ -1.000H+ +1.000H2(PO4)- = PuO2(HPO4)- - log_k -4.86 #NEA Guidelines in 01LEM/FUG - -analytic -48.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000PuO2+ +1.000Nta-3 = PuO2(Nta)-2 - log_k +7.50 #95AKR/BOU - -analytic 75.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000PuO2+2 -1.000H+ +1.000H2O = PuO2(OH)+ - log_k -5.50 #01LEM/FUG - delta_h +28.000 #kJ/mol 01LEM/FUG -# Enthalpy of formation: -1079.866 kJ/mol - -analytic -59.46106E-2 00.00000E+0 -14.62542E+2 00.00000E+0 00.00000E+0 - -+1.000PuO2+2 -2.000H+ +2.000H2O = PuO2(OH)2 - log_k -13.20 #01LEM/FUG - -analytic -13.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000PuO2+2 -3.000H+ +3.000H2O = PuO2(OH)3- - log_k -24.00 #20GRE/GAO - -analytic -24.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000PuO2+2 -1.000H+ +1.000H4(SiO4) = PuO2(OSi(OH)3)+ - log_k -3.64 #03YUS/FED - -analytic -36.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000PuO2+2 +1.000Ox-2 = PuO2(Ox) - log_k +7.00 #95AKR/BOU - -analytic 70.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000PuO2+2 +2.000Ox-2 = PuO2(Ox)2-2 - log_k +10.50 #73POR/DEP in 95AKR/BOU - -analytic 10.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000PuO2+2 +1.000Phthalat-2 = PuO2(Phthalat) - log_k +5.76 #11GRI/COL3 - -analytic 57.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000PuO2+2 +1.000SO4-2 = PuO2(SO4) - log_k +3.38 #01LEM/FUG - delta_h +16.100 #kJ/mol 01LEM/FUG -# Enthalpy of formation: -1715.276 kJ/mol - -analytic 62.00599E-1 00.00000E+0 -84.09616E+1 00.00000E+0 00.00000E+0 - -+1.000PuO2+ +1.000SO4-2 = PuO2(SO4)- - log_k +1.26 #20GRE/GAO - -analytic 12.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000PuO2+2 +2.000SO4-2 = PuO2(SO4)2-2 - log_k +4.40 #01LEM/FUG - delta_h +43.000 #kJ/mol 01LEM/FUG -# Enthalpy of formation: -2597.716 kJ/mol - -analytic 11.93328E+0 00.00000E+0 -22.46046E+2 00.00000E+0 00.00000E+0 - -+1.000PuO2+2 +1.000Cl- = PuO2Cl+ - log_k +0.23 #03GUI/FAN - delta_h +4.187 #kJ/mol -# Enthalpy of formation: -984.929 kJ/mol - -analytic 96.35309E-2 00.00000E+0 -21.87022E+1 00.00000E+0 00.00000E+0 - -+1.000PuO2+2 +2.000Cl- = PuO2Cl2 - log_k -1.15 #03GUI/FAN - -analytic -11.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000PuO2+ +1.000F- = PuO2F - log_k +1.20 #In analogy to NpO2)F - -analytic 12.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000PuO2+2 +1.000F- = PuO2F+ - log_k +4.56 #01LEM/FUG - delta_h -3.654 #kJ/mol -# Enthalpy of formation: -1161.039 kJ/mol - -analytic 39.19847E-1 00.00000E+0 19.08617E+1 00.00000E+0 00.00000E+0 - -+1.000PuO2+2 +2.000F- = PuO2F2 - log_k +7.25 #01LEM/FUG - delta_h +1.206 #kJ/mol -# Enthalpy of formation: -1491.529 kJ/mol - -analytic 74.61282E-1 00.00000E+0 -62.99377E+0 00.00000E+0 00.00000E+0 - -+1.000PuO2+2 +3.000F- = PuO2F3- - log_k +9.59 #85SAW/CHA - delta_h +2.399 #kJ/mol -# Enthalpy of formation: -1825.686 kJ/mol - -analytic 10.01029E+0 00.00000E+0 -12.53085E+1 00.00000E+0 00.00000E+0 - -+1.000PuO2+2 +1.000NO3- = PuO2NO3+ - log_k +0.10 #12GRI/GAR1 (LogK selected in analogy to U (NEA recommendation), logK(UO2NO3 +)) - -analytic 10.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000PuO2+ -1.000H+ +1.000H2O = PuO2OH - log_k -11.30 #01LEM/FUG - delta_h +71.826 #kJ/mol -# Enthalpy of formation: -1124.131 kJ/mol - -analytic 12.83375E-1 00.00000E+0 -37.51733E+2 00.00000E+0 00.00000E+0 - -+1.000Ra+2 +1.000CO3-2 = Ra(CO3) - log_k +2.50 #99SCH - delta_h +4.496 #kJ/mol -# Enthalpy of formation: -1198.760 kJ/mol - -analytic 32.87665E-1 00.00000E+0 -23.48424E+1 00.00000E+0 00.00000E+0 - -+1.000H+ +1.000Ra+2 +1.000CO3-2 = Ra(HCO3)+ - log_k +10.92 #02ILE/TWE; Uncertainty to include available data. - -analytic 10.92000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - --1.000H+ +1.000Ra+2 +1.000H2O = Ra(OH)+ - log_k -13.49 - delta_h +60.417 #kJ/mol 85LAN/RIE -# Enthalpy of formation: -753.438 kJ/mol - -analytic -29.05396E-1 00.00000E+0 -31.55800E+2 00.00000E+0 00.00000E+0 - --2.000H+ +1.000Ra+2 +2.000H2O = Ra(OH)2 - log_k -28.07 - delta_h +112.197 #kJ/mol -# Enthalpy of formation: -987.488 kJ/mol - -analytic -84.13929E-1 00.00000E+0 -58.60457E+2 00.00000E+0 00.00000E+0 - -+1.000Ra+2 +1.000SO4-2 = Ra(SO4) - log_k +2.76 - delta_h +5.472 #kJ/mol -# Enthalpy of formation: -1431.892 kJ/mol - -analytic 37.18653E-1 00.00000E+0 -28.58225E+1 00.00000E+0 00.00000E+0 - -+1.000Ra+2 +1.000Cl- = RaCl+ - log_k -0.10 #85LAN/RIE; Uncertainty to include available data. - delta_h +2.479 #kJ/mol -# Enthalpy of formation: -692.626 kJ/mol - -analytic 33.43022E-2 00.00000E+0 -12.94872E+1 00.00000E+0 00.00000E+0 - -+1.000Ra+2 +2.000Cl- = RaCl2 - log_k -0.10 - delta_h +0.495 #kJ/mol -# Enthalpy of formation: -861.689 kJ/mol - -analytic -13.27972E-3 00.00000E+0 -25.85565E+0 00.00000E+0 00.00000E+0 - -+1.000Ra+2 +1.000F- = RaF+ - log_k +0.48 #87BRO/WAN - -analytic 48.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Br- +1.000Rb+ = RbBr - log_k -1.24 - delta_h +13.836 #kJ/mol +Pu+3 + Acetate- = Pu(Acetate)+2 + log_k 2.85 #69MOS + -analytic 28.5E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+4 + Acetate- = Pu(Acetate)+3 + log_k 5.93 #62SCH/NEB + -analytic 59.3E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+3 + 2 Acetate- = Pu(Acetate)2+ + log_k 5.06 #69MOS + -analytic 50.6E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+4 + 2 Acetate- = Pu(Acetate)2+2 + log_k 10.09 #62SCH/NEB + -analytic 10.09E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+3 + 3 Acetate- = Pu(Acetate)3 + log_k 6.57 #69MOS + -analytic 65.7E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+3 + Cit-3 = Pu(Cit) + log_k 8.55 #Analogy with Am + -analytic 85.5E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+3 + 2 Cit-3 = Pu(Cit)2-3 + log_k 13.9 #Analogy with Am + -analytic 13.9E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+3 + CO3-2 = Pu(CO3)+ + log_k 7.64 #Estimated by correlation with An(III) in function of ionic radii + delta_h 14.742 #kJ/mol +# Enthalpy of formation: -1252.279 kJ/mol + -analytic 10.22269E+0 00E+0 -77.00283E+1 00E+0 00E+0 + +Pu+3 + 2 CO3-2 = Pu(CO3)2- + log_k 12.54 #Estimated by correlation with An(III) in function of ionic radii + -analytic 12.54E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+3 + 3 CO3-2 = Pu(CO3)3-3 + log_k 15.2 #Estimated by correlation with An(III) in function of ionic radii + -analytic 15.2E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+4 + 4 CO3-2 = Pu(CO3)4-4 + log_k 37 #03GUI/FAN + -analytic 37E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+4 + 5 CO3-2 = Pu(CO3)5-6 + log_k 35.65 #03GUI/FAN + -analytic 35.65E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+4 + Edta-4 = Pu(Edta) + log_k 31.8 #Recommended in 05HUM/AND + -analytic 31.8E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+3 + Edta-4 = Pu(Edta)- + log_k 20.18 #05HUM/AND + delta_h -8.7 #kJ/mol 05HUM/AND +# Enthalpy of formation: -2305.290 kJ/mol + -analytic 18.65583E+0 00E+0 45.44326E+1 00E+0 00E+0 + +Pu+3 + H2(PO4)- = Pu(H2PO4)+2 + log_k 2.2 #10RAI/MOO + -analytic 22E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+3 + H+ + Cit-3 = Pu(HCit)+ + log_k 12.86 #Analogy with Am + -analytic 12.86E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+3 + 2 H+ + 2 Cit-3 = Pu(HCit)2- + log_k 23.52 #Analogy with Am + -analytic 23.52E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+3 + H+ + Edta-4 = Pu(HEdta) + log_k 22.02 #05HUM/AND + -analytic 22.02E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+3 - H+ + H2(PO4)- = Pu(HPO4)+ + log_k -1.81 #Estimated by correlation with An(III) in function of ionic radii + -analytic -18.1E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+3 - 2 H+ + 2 H2(PO4)- = Pu(HPO4)2- + log_k -5.45 #Estimated by correlation with An(III) in function of ionic radii + -analytic -54.5E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+3 + NO3- = Pu(NO3)+2 + log_k 1.33 #95SIL/BID, LogK selected in analogy to Am (NEA recommendation 95SIL/BID) + -analytic 13.3E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+4 + NO3- = Pu(NO3)+3 + log_k 1.95 #01LEM/FUG + -analytic 19.5E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+3 + Nta-3 = Pu(Nta) + log_k 13.1 #95AKR/BOU + -analytic 13.1E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+4 + Nta-3 = Pu(Nta)+ + log_k 25.72 #16BON/AUP + -analytic 25.72E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+3 - H+ + H2O = Pu(OH)+2 + log_k -6.18 #20GRE/GAO + delta_h 30.753 #kJ/mol +# Enthalpy of formation: -846.866 kJ/mol + -analytic -79.23057E-2 00E+0 -16.06341E+2 00E+0 00E+0 + +Pu+4 - H+ + H2O = Pu(OH)+3 + log_k 0.6 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 22.922 #kJ/mol +# Enthalpy of formation: -802.803 kJ/mol + -analytic 46.15762E-1 00E+0 -11.97299E+2 00E+0 00E+0 + +Pu+4 - 2 H+ + 2 CO3-2 + 2 H2O = Pu(OH)2(CO3)2-2 + log_k 18.21 #99RAI/HES1 + -analytic 18.21E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+3 - 2 H+ + HGlu- + 2 H2O = Pu(OH)2(HGlu) + log_k -10.97 #Analogy with Pu(OH)2(HIsa)(aq) + -analytic -10.97E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+3 - 2 H+ + HIsa- + 2 H2O = Pu(OH)2(HIsa) + log_k -10.97 #18TAS/GAO + -analytic -10.97E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+3 - 2 H+ + 2 H2O = Pu(OH)2+ + log_k -15.1 #Analogy with Am(III) + delta_h 89.712 #kJ/mol +# Enthalpy of formation: -1073.737 kJ/mol + -analytic 61.68677E-2 00E+0 -46.85984E+2 00E+0 00E+0 + +Pu+4 - 2 H+ + 2 H2O = Pu(OH)2+2 + log_k 0.6 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 39.78 #kJ/mol +# Enthalpy of formation: -1071.775 kJ/mol + -analytic 75.69157E-1 00E+0 -20.77854E+2 00E+0 00E+0 + +Pu+4 - 2 H+ + Edta-4 + 2 H2O = Pu(OH)2Edta-2 + log_k 18.02 #21DIB/TAS + -analytic 18.02E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+3 - 3 H+ + 3 H2O = Pu(OH)3 + log_k -26.2 #20GRE/GAO + delta_h 151.892 #kJ/mol +# Enthalpy of formation: -1297.387 kJ/mol + -analytic 41.03361E-2 00E+0 -79.33872E+2 00E+0 00E+0 + +Pu+4 - 3 H+ + HGlu- + 3 H2O = Pu(OH)3(HGlu) + log_k 4.75 #06GAO/GRI + -analytic 47.5E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+4 - 3 H+ + 3 H2O = Pu(OH)3+ + log_k -2.3 #99NEC, 01NEC/KIM, 03GUI/FAN + delta_h 64.376 #kJ/mol +# Enthalpy of formation: -1333.008 kJ/mol + -analytic 89.78191E-1 00E+0 -33.62593E+2 00E+0 00E+0 + +Pu+4 - 3 H+ + Edta-4 + 3 H2O = Pu(OH)3Edta-3 + log_k 8.5 #21DIB/TAS + -analytic 85E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+4 - 4 H+ + 4 H2O = Pu(OH)4 + log_k -8.5 #03GUI/FAN + delta_h 98.586 #kJ/mol +# Enthalpy of formation: -1584.627 kJ/mol + -analytic 87.71526E-1 00E+0 -51.49505E+2 00E+0 00E+0 + +Pu+4 - 4 H+ + HGlu- + 4 H2O = Pu(OH)4(HGlu)- + log_k -2.7 #06GAO/GRI + -analytic -27E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+4 - 4 H+ + 2 HGlu- + 4 H2O = Pu(OH)4(HGlu)2-2 + log_k -2.83 #Analogy with An(IV)-ISA + -analytic -28.3E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+4 - 4 H+ + HIsa- + 4 H2O = Pu(OH)4(HIsa)- + log_k -5.03 #18TAS/GAO & TAS/GAO1 + -analytic -50.3E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+4 - 4 H+ + 2 HIsa- + 4 H2O = Pu(OH)4(HIsa)2-2 + log_k -2.83 #23ROD/COL + -analytic -28.3E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+4 - 5 H+ + HGlu- + 5 H2O = Pu(OH)5(HGlu)-2 + log_k -16.92 #Analogy with An(IV)-ISA + -analytic -16.92E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+4 - 5 H+ + HIsa- + 5 H2O = Pu(OH)5(HIsa)-2 + log_k -16.92 #18TAS/GAO & 18TAS/GAO1 + -analytic -16.92E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+4 - H+ + Edta-4 + H2O = Pu(OH)Edta- + log_k 23 #21DIB/TAS + -analytic 23E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+3 + Ox-2 = Pu(Ox)+ + log_k 6.49 #12GRI/GAR2 + -analytic 64.9E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+4 + Ox-2 = Pu(Ox)+2 + log_k 11.4 #05HUM/AND + -analytic 11.4E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+4 + 2 Ox-2 = Pu(Ox)2 + log_k 20.6 #05HUM/AND + -analytic 20.6E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+3 + 2 Ox-2 = Pu(Ox)2- + log_k 10.62 #12GRI/GAR2 + -analytic 10.62E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+4 + 3 Ox-2 = Pu(Ox)3-2 + log_k 25.69 #05HUM/AND + -analytic 25.69E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+3 + 3 Ox-2 = Pu(Ox)3-3 + log_k 13.22 #12GRI/GAR2 + -analytic 13.22E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+3 - 2 H+ + H2(PO4)- = Pu(PO4) + log_k -7.91 #Estimated by correlation with An(III) in function of ionic radii + -analytic -79.1E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+3 - 4 H+ + 2 H2(PO4)- = Pu(PO4)2-3 + log_k -19.71 #Estimated by correlation with An(III) in function of ionic radii + -analytic -19.71E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+3 + SO4-2 = Pu(SO4)+ + log_k 3.91 #01LEM/FUG + delta_h 17.24 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -1483.890 kJ/mol + -analytic 69.30318E-1 00E+0 -90.05079E+1 00E+0 00E+0 + +Pu+4 + SO4-2 = Pu(SO4)+2 + log_k 6.89 #01LEM/FUG + delta_h 13.754 #kJ/mol +# Enthalpy of formation: -1435.481 kJ/mol + -analytic 92.99597E-1 00E+0 -71.84215E+1 00E+0 00E+0 + +Pu+4 + 2 SO4-2 = Pu(SO4)2 + log_k 11.14 #01LEM/FUG + delta_h 43.907 #kJ/mol +# Enthalpy of formation: -2314.667 kJ/mol + -analytic 18.83218E+0 00E+0 -22.93422E+2 00E+0 00E+0 + +Pu+3 + 2 SO4-2 = Pu(SO4)2- + log_k 5.7 #01LEM/FUG + delta_h 11.88 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -2398.590 kJ/mol + -analytic 77.81287E-1 00E+0 -62.05356E+1 00E+0 00E+0 + +Pu+4 + Br- = PuBr+3 + log_k 1.6 #01LEM/FUG + -analytic 16E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+4 + Cl- = PuCl+3 + log_k 1.8 #01LEM/FUG + delta_h 19.82 #kJ/mol +# Enthalpy of formation: -687.155 kJ/mol + -analytic 52.72315E-1 00E+0 -10.35271E+2 00E+0 00E+0 + +Pu+4 + F- = PuF+3 + log_k 8.84 #01LEM/FUG + delta_h 9.1 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -866.145 kJ/mol + -analytic 10.43425E+0 00E+0 -47.53261E+1 00E+0 00E+0 + +Pu+4 + 2 F- = PuF2+2 + log_k 15.7 #01LEM/FUG + delta_h 11 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -1199.595 kJ/mol + -analytic 17.62712E+0 00E+0 -57.457E+1 00E+0 00E+0 + +Pu+4 + 3 F- = PuF3+ + log_k 20.11 #01LEM/FUG + -analytic 20.11E+0 00E+0 00E+0 00E+0 00E+0 + +Pu+4 + H+ + H2(PO4)- = PuH3PO4+4 + log_k 4.54 #01LEM/FUG + -analytic 45.4E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+3 + I- = PuI+2 + log_k 1.1 #01LEM/FUG + -analytic 11E-1 00E+0 00E+0 00E+0 00E+0 + +Pu+4 + I- = PuI+3 + log_k 1.62 #ANDRA report (C RP 0ENQ 02-001,Estimated by correlation with An(IV) in function of ionic radii) + -analytic 16.2E-1 00E+0 00E+0 00E+0 00E+0 + +PuO2+2 + Acetate- = PuO2(Acetate)+ + log_k 2.87 #11RIC/GRI + -analytic 28.7E-1 00E+0 00E+0 00E+0 00E+0 + +PuO2+2 + 2 Acetate- = PuO2(Acetate)2 + log_k 4.77 #11RIC/GRI + -analytic 47.7E-1 00E+0 00E+0 00E+0 00E+0 + +PuO2+2 + 3 Acetate- = PuO2(Acetate)3- + log_k 6.19 #11RIC/GRI + -analytic 61.9E-1 00E+0 00E+0 00E+0 00E+0 + +PuO2+2 + CO3-2 = PuO2(CO3) + log_k 9.5 #03GUI/FAN + -analytic 95E-1 00E+0 00E+0 00E+0 00E+0 + +PuO2+ + CO3-2 = PuO2(CO3)- + log_k 5.03 #20GRE/GAO + -analytic 50.3E-1 00E+0 00E+0 00E+0 00E+0 + +PuO2+2 + 2 CO3-2 = PuO2(CO3)2-2 + log_k 14.7 #03GUI/FAN + delta_h -27 #kJ/mol 03GUI/FAN +# Enthalpy of formation: -2199.496 kJ/mol + -analytic 99.69803E-1 00E+0 14.10308E+2 00E+0 00E+0 + +PuO2+ + 2 CO3-2 = PuO2(CO3)2-3 + log_k 6.34 #20GRE/GAO + -analytic 63.4E-1 00E+0 00E+0 00E+0 00E+0 + +PuO2+2 + 3 CO3-2 = PuO2(CO3)3-4 + log_k 18 #03GUI/FAN + delta_h -38.6 #kJ/mol 03GUI/FAN +# Enthalpy of formation: -2886.326 kJ/mol + -analytic 11.23757E+0 00E+0 20.16218E+2 00E+0 00E+0 + +PuO2+ + 3 CO3-2 = PuO2(CO3)3-5 + log_k 5.61 #20GRE/GAO + -analytic 56.1E-1 00E+0 00E+0 00E+0 00E+0 + +2 UO2+2 + PuO2+2 + 6 CO3-2 = PuO2(CO3)6(UO2)2-6 + log_k 53.48 #20GRE/GAO + -analytic 53.48E+0 00E+0 00E+0 00E+0 00E+0 + +PuO2+ - H+ + H2(PO4)- = PuO2(HPO4)- + log_k -4.86 #NEA Guidelines in 01LEM/FUG + -analytic -48.6E-1 00E+0 00E+0 00E+0 00E+0 + +PuO2+ + Nta-3 = PuO2(Nta)-2 + log_k 7.5 #95AKR/BOU + -analytic 75E-1 00E+0 00E+0 00E+0 00E+0 + +PuO2+2 - H+ + H2O = PuO2(OH)+ + log_k -5.5 #01LEM/FUG + delta_h 28 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -1079.866 kJ/mol + -analytic -59.46106E-2 00E+0 -14.62542E+2 00E+0 00E+0 + +PuO2+2 - 2 H+ + 2 H2O = PuO2(OH)2 + log_k -13.2 #01LEM/FUG + -analytic -13.2E+0 00E+0 00E+0 00E+0 00E+0 + +PuO2+2 - 3 H+ + 3 H2O = PuO2(OH)3- + log_k -24 #20GRE/GAO + -analytic -24E+0 00E+0 00E+0 00E+0 00E+0 + +PuO2+2 - H+ + H4(SiO4) = PuO2(OSi(OH)3)+ + log_k -3.64 #03YUS/FED + -analytic -36.4E-1 00E+0 00E+0 00E+0 00E+0 + +PuO2+2 + Ox-2 = PuO2(Ox) + log_k 7 #95AKR/BOU + -analytic 70E-1 00E+0 00E+0 00E+0 00E+0 + +PuO2+2 + 2 Ox-2 = PuO2(Ox)2-2 + log_k 10.5 #73POR/DEP in 95AKR/BOU + -analytic 10.5E+0 00E+0 00E+0 00E+0 00E+0 + +PuO2+2 + Phthalat-2 = PuO2(Phthalat) + log_k 5.76 #11GRI/COL3 + -analytic 57.6E-1 00E+0 00E+0 00E+0 00E+0 + +PuO2+2 + SO4-2 = PuO2(SO4) + log_k 3.38 #01LEM/FUG + delta_h 16.1 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -1715.276 kJ/mol + -analytic 62.00599E-1 00E+0 -84.09616E+1 00E+0 00E+0 + +PuO2+ + SO4-2 = PuO2(SO4)- + log_k 1.26 #20GRE/GAO + -analytic 12.6E-1 00E+0 00E+0 00E+0 00E+0 + +PuO2+2 + 2 SO4-2 = PuO2(SO4)2-2 + log_k 4.4 #01LEM/FUG + delta_h 43 #kJ/mol 01LEM/FUG +# Enthalpy of formation: -2597.716 kJ/mol + -analytic 11.93328E+0 00E+0 -22.46046E+2 00E+0 00E+0 + +PuO2+2 + Cl- = PuO2Cl+ + log_k 0.23 #03GUI/FAN + delta_h 4.187 #kJ/mol +# Enthalpy of formation: -984.929 kJ/mol + -analytic 96.35309E-2 00E+0 -21.87022E+1 00E+0 00E+0 + +PuO2+2 + 2 Cl- = PuO2Cl2 + log_k -1.15 #03GUI/FAN + -analytic -11.5E-1 00E+0 00E+0 00E+0 00E+0 + +PuO2+ + F- = PuO2F + log_k 1.2 #In analogy to NpO2)F + -analytic 12E-1 00E+0 00E+0 00E+0 00E+0 + +PuO2+2 + F- = PuO2F+ + log_k 4.56 #01LEM/FUG + delta_h -3.654 #kJ/mol +# Enthalpy of formation: -1161.039 kJ/mol + -analytic 39.19847E-1 00E+0 19.08617E+1 00E+0 00E+0 + +PuO2+2 + 2 F- = PuO2F2 + log_k 7.25 #01LEM/FUG + delta_h 1.206 #kJ/mol +# Enthalpy of formation: -1491.529 kJ/mol + -analytic 74.61282E-1 00E+0 -62.99377E+0 00E+0 00E+0 + +PuO2+2 + 3 F- = PuO2F3- + log_k 9.59 #85SAW/CHA + delta_h 2.399 #kJ/mol +# Enthalpy of formation: -1825.686 kJ/mol + -analytic 10.01029E+0 00E+0 -12.53085E+1 00E+0 00E+0 + +PuO2+2 + NO3- = PuO2NO3+ + log_k 0.1 #12GRI/GAR1 (LogK selected in analogy to U (NEA recommendation), logK(UO2NO3 +)) + -analytic 10E-2 00E+0 00E+0 00E+0 00E+0 + +PuO2+ - H+ + H2O = PuO2OH + log_k -11.3 #01LEM/FUG + delta_h 71.826 #kJ/mol +# Enthalpy of formation: -1124.131 kJ/mol + -analytic 12.83375E-1 00E+0 -37.51733E+2 00E+0 00E+0 + +Ra+2 + CO3-2 = Ra(CO3) + log_k 2.5 #99SCH + delta_h 4.496 #kJ/mol +# Enthalpy of formation: -1198.760 kJ/mol + -analytic 32.87665E-1 00E+0 -23.48424E+1 00E+0 00E+0 + +H+ + Ra+2 + CO3-2 = Ra(HCO3)+ + log_k 10.92 #02ILE/TWE; Uncertainty to include available data. + -analytic 10.92E+0 00E+0 00E+0 00E+0 00E+0 + +- H+ + Ra+2 + H2O = Ra(OH)+ + log_k -13.49 + delta_h 60.417 #kJ/mol 85LAN/RIE +# Enthalpy of formation: -753.438 kJ/mol + -analytic -29.05396E-1 00E+0 -31.558E+2 00E+0 00E+0 + +- 2 H+ + Ra+2 + 2 H2O = Ra(OH)2 + log_k -28.07 + delta_h 112.197 #kJ/mol +# Enthalpy of formation: -987.488 kJ/mol + -analytic -84.13929E-1 00E+0 -58.60457E+2 00E+0 00E+0 + +Ra+2 + SO4-2 = Ra(SO4) + log_k 2.76 + delta_h 5.472 #kJ/mol +# Enthalpy of formation: -1431.892 kJ/mol + -analytic 37.18653E-1 00E+0 -28.58225E+1 00E+0 00E+0 + +Ra+2 + Cl- = RaCl+ + log_k -0.1 #85LAN/RIE; Uncertainty to include available data. + delta_h 2.479 #kJ/mol +# Enthalpy of formation: -692.626 kJ/mol + -analytic 33.43022E-2 00E+0 -12.94872E+1 00E+0 00E+0 + +Ra+2 + 2 Cl- = RaCl2 + log_k -0.1 + delta_h 0.495 #kJ/mol +# Enthalpy of formation: -861.689 kJ/mol + -analytic -13.27972E-3 00E+0 -25.85565E+0 00E+0 00E+0 + +Ra+2 + F- = RaF+ + log_k 0.48 #87BRO/WAN + -analytic 48E-2 00E+0 00E+0 00E+0 00E+0 + +Br- + Rb+ = RbBr + log_k -1.24 + delta_h 13.836 #kJ/mol # Enthalpy of formation: -358.694 kJ/mol 97SVE/SHO - -analytic 11.83963E-1 00.00000E+0 -72.27046E+1 00.00000E+0 00.00000E+0 + -analytic 11.83963E-1 00E+0 -72.27046E+1 00E+0 00E+0 -+1.000Cl- +1.000Rb+ = RbCl - log_k -1.01 - delta_h +13.189 #kJ/mol +Cl- + Rb+ = RbCl + log_k -1.01 + delta_h 13.189 #kJ/mol # Enthalpy of formation: -405.011 kJ/mol 97SVE/SHO - -analytic 13.00614E-1 00.00000E+0 -68.89094E+1 00.00000E+0 00.00000E+0 + -analytic 13.00614E-1 00E+0 -68.89094E+1 00E+0 00E+0 -+1.000F- +1.000Rb+ = RbF - log_k +0.94 - delta_h +1.923 #kJ/mol +F- + Rb+ = RbF + log_k 0.94 + delta_h 1.923 #kJ/mol # Enthalpy of formation: -584.547 kJ/mol 97SVE/SHO - -analytic 12.76895E-1 00.00000E+0 -10.04453E+1 00.00000E+0 00.00000E+0 + -analytic 12.76895E-1 00E+0 -10.04453E+1 00E+0 00E+0 -+1.000I- +1.000Rb+ = RbI - log_k -0.84 - delta_h +6.987 #kJ/mol +I- + Rb+ = RbI + log_k -0.84 + delta_h 6.987 #kJ/mol # Enthalpy of formation: -300.913 kJ/mol 97SVE/SHO - -analytic 38.40699E-2 00.00000E+0 -36.49564E+1 00.00000E+0 00.00000E+0 + -analytic 38.40699E-2 00E+0 -36.49564E+1 00E+0 00E+0 --1.000H+ +1.000Rb+ +1.000H2O = RbOH - log_k -14.26 - delta_h +64.158 #kJ/mol +- H+ + Rb+ + H2O = RbOH + log_k -14.26 + delta_h 64.158 #kJ/mol # Enthalpy of formation: -472.792 kJ/mol 97SHO/SAS2 - -analytic -30.20001E-1 00.00000E+0 -33.51206E+2 00.00000E+0 00.00000E+0 + -analytic -30.20001E-1 00E+0 -33.51206E+2 00E+0 00E+0 --1.000H+ +1.000HS- = S-2 - log_k -17.10 #04CHI - delta_h +73.278 #kJ/mol -# Enthalpy of formation: +56.978 kJ/mol - -analytic -42.62245E-1 00.00000E+0 -38.27577E+2 00.00000E+0 00.00000E+0 +- H+ + HS- = S-2 + log_k -17.1 #04CHI + delta_h 73.278 #kJ/mol +# Enthalpy of formation: +56.978 kJ/mol + -analytic -42.62245E-1 00E+0 -38.27577E+2 00E+0 00E+0 --2.000H+ -2.000e- +2.000HS- = S2-2 - log_k -10.54 - delta_h +67.640 #kJ/mol +- 2 H+ - 2 e- + 2 HS- = S2-2 + log_k -10.54 + delta_h 67.64 #kJ/mol # Enthalpy of formation: +35.040 kJ/mol 04CHI - -analytic 13.10019E-1 00.00000E+0 -35.33083E+2 00.00000E+0 00.00000E+0 + -analytic 13.10019E-1 00E+0 -35.33083E+2 00E+0 00E+0 -+2.000H+ +2.000SO3-2 -1.000H2O = S2O5-2 - log_k +12.85 #85GOL/PAR - delta_h +2.606 #kJ/mol -# Enthalpy of formation: -973.684 kJ/mol - -analytic 13.30655E+0 00.00000E+0 -13.61209E+1 00.00000E+0 00.00000E+0 +2 H+ + 2 SO3-2 - H2O = S2O5-2 + log_k 12.85 #85GOL/PAR + delta_h 2.606 #kJ/mol +# Enthalpy of formation: -973.684 kJ/mol + -analytic 13.30655E+0 00E+0 -13.61209E+1 00E+0 00E+0 --2.000e- +2.000SO4-2 = S2O8-2 - log_k -65.38 - delta_h +473.980 #kJ/mol +- 2 e- + 2 SO4-2 = S2O8-2 + log_k -65.38 + delta_h 473.98 #kJ/mol # Enthalpy of formation: -1344.700 kJ/mol 82WAG/EVA - -analytic 17.65773E+0 00.00000E+0 -24.75770E+3 00.00000E+0 00.00000E+0 + -analytic 17.65773E+0 00E+0 -24.7577E+3 00E+0 00E+0 --3.000H+ -4.000e- +3.000HS- = S3-2 - log_k -6.51 - delta_h +74.840 #kJ/mol +- 3 H+ - 4 e- + 3 HS- = S3-2 + log_k -6.51 + delta_h 74.84 #kJ/mol # Enthalpy of formation: +25.940 kJ/mol 74NAU/RYZ - -analytic 66.01405E-1 00.00000E+0 -39.09165E+2 00.00000E+0 00.00000E+0 + -analytic 66.01405E-1 00E+0 -39.09165E+2 00E+0 00E+0 -+6.000H+ +2.000e- +3.000SO3-2 -3.000H2O = S3O6-2 - log_k +36.82 - delta_h -131.646 #kJ/mol +6 H+ + 2 e- + 3 SO3-2 - 3 H2O = S3O6-2 + log_k 36.82 + delta_h -131.646 #kJ/mol # Enthalpy of formation: -1167.336 kJ/mol 04CHI - -analytic 13.75661E+0 00.00000E+0 68.76349E+2 00.00000E+0 00.00000E+0 + -analytic 13.75661E+0 00E+0 68.76349E+2 00E+0 00E+0 --4.000H+ -6.000e- +4.000HS- = S4-2 - log_k -3.58 - delta_h +88.210 #kJ/mol +- 4 H+ - 6 e- + 4 HS- = S4-2 + log_k -3.58 + delta_h 88.21 #kJ/mol # Enthalpy of formation: +23.010 kJ/mol 74NAU/RYZ - -analytic 11.87373E+0 00.00000E+0 -46.07529E+2 00.00000E+0 00.00000E+0 + -analytic 11.87373E+0 00E+0 -46.07529E+2 00E+0 00E+0 -+12.000H+ +6.000e- +4.000SO3-2 -6.000H2O = S4O6-2 - log_k +90.80 - delta_h -414.978 #kJ/mol +12 H+ + 6 e- + 4 SO3-2 - 6 H2O = S4O6-2 + log_k 90.8 + delta_h -414.978 #kJ/mol # Enthalpy of formation: -1224.238 kJ/mol 04CHI - -analytic 18.09898E+0 00.00000E+0 21.67581E+3 00.00000E+0 00.00000E+0 + -analytic 18.09898E+0 00E+0 21.67581E+3 00E+0 00E+0 --5.000H+ -8.000e- +5.000HS- = S5-2 - log_k -0.87 - delta_h +102.840 #kJ/mol +- 5 H+ - 8 e- + 5 HS- = S5-2 + log_k -0.87 + delta_h 102.84 #kJ/mol # Enthalpy of formation: +21.340 kJ/mol 74NAU/RYZ - -analytic 17.14679E+0 00.00000E+0 -53.71707E+2 00.00000E+0 00.00000E+0 + -analytic 17.14679E+0 00E+0 -53.71707E+2 00E+0 00E+0 -+18.000H+ +10.000e- +5.000SO3-2 -9.000H2O = S5O6-2 - log_k +115.39 - delta_h -592.874 #kJ/mol +18 H+ + 10 e- + 5 SO3-2 - 9 H2O = S5O6-2 + log_k 115.39 + delta_h -592.874 #kJ/mol # Enthalpy of formation: -1175.704 kJ/mol 04CHI - -analytic 11.52293E+0 00.00000E+0 30.96797E+3 00.00000E+0 00.00000E+0 + -analytic 11.52293E+0 00E+0 30.96797E+3 00E+0 00E+0 -+2.000H+ +1.000Sb(OH)3 -2.000H2O = Sb(OH)+2 - log_k +0.74 #99LOT/OCH - -analytic 74.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 H+ + Sb(OH)3 - 2 H2O = Sb(OH)+2 + log_k 0.74 #99LOT/OCH + -analytic 74E-2 00E+0 00E+0 00E+0 00E+0 -+1.000H+ +1.000Sb(OH)3 -1.000H2O = Sb(OH)2+ - log_k +1.33 #77ANT/NEV and others recalculated - -analytic 13.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +H+ + Sb(OH)3 - H2O = Sb(OH)2+ + log_k 1.33 #77ANT/NEV and others recalculated + -analytic 13.3E-1 00E+0 00E+0 00E+0 00E+0 --1.000H+ +1.000Sb(OH)3 +1.000H2O = Sb(OH)4- - log_k -11.82 #52GAY/GAR recalculated - -analytic -11.82000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- H+ + Sb(OH)3 + H2O = Sb(OH)4- + log_k -11.82 #52GAY/GAR recalculated + -analytic -11.82E+0 00E+0 00E+0 00E+0 00E+0 -+1.000H+ +1.000Sb(OH)5 -1.000H2O = Sb(OH)4+ - log_k -3.26 #57PIT/POU in 99LOT/OCH - -analytic -32.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +H+ + Sb(OH)5 - H2O = Sb(OH)4+ + log_k -3.26 #57PIT/POU in 99LOT/OCH + -analytic -32.6E-1 00E+0 00E+0 00E+0 00E+0 --1.000H+ +1.000Sb(OH)5 +1.000H2O = Sb(OH)6- - log_k -2.72 #63LEF/MAR in 76BAE/MES - -analytic -27.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- H+ + Sb(OH)5 + H2O = Sb(OH)6- + log_k -2.72 #63LEF/MAR in 76BAE/MES + -analytic -27.2E-1 00E+0 00E+0 00E+0 00E+0 -+3.000H+ +1.000Sb(OH)3 -3.000H2O = Sb+3 - log_k -0.73 #99LOT/OCH - -analytic -73.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +3 H+ + Sb(OH)3 - 3 H2O = Sb+3 + log_k -0.73 #99LOT/OCH + -analytic -73E-2 00E+0 00E+0 00E+0 00E+0 --4.000H+ +12.000Sb(OH)5 +4.000H2O = Sb12(OH)64-4 - log_k +20.34 #63LEF/MAR in 76BAE/MES - -analytic 20.34000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 4 H+ + 12 Sb(OH)5 + 4 H2O = Sb12(OH)64-4 + log_k 20.34 #63LEF/MAR in 76BAE/MES + -analytic 20.34E+0 00E+0 00E+0 00E+0 00E+0 --5.000H+ +12.000Sb(OH)5 +5.000H2O = Sb12(OH)65-5 - log_k +16.72 #63LEF/MAR in 76BAE/MES - -analytic 16.72000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 5 H+ + 12 Sb(OH)5 + 5 H2O = Sb12(OH)65-5 + log_k 16.72 #63LEF/MAR in 76BAE/MES + -analytic 16.72E+0 00E+0 00E+0 00E+0 00E+0 --6.000H+ +12.000Sb(OH)5 +6.000H2O = Sb12(OH)66-6 - log_k +11.89 #63LEF/MAR in 76BAE/MES - -analytic 11.89000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 6 H+ + 12 Sb(OH)5 + 6 H2O = Sb12(OH)66-6 + log_k 11.89 #63LEF/MAR in 76BAE/MES + -analytic 11.89E+0 00E+0 00E+0 00E+0 00E+0 --7.000H+ +12.000Sb(OH)5 +7.000H2O = Sb12(OH)67-7 - log_k +6.07 #63LEF/MAR in 76BAE/MES - -analytic 60.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 7 H+ + 12 Sb(OH)5 + 7 H2O = Sb12(OH)67-7 + log_k 6.07 #63LEF/MAR in 76BAE/MES + -analytic 60.7E-1 00E+0 00E+0 00E+0 00E+0 -+4.000H+ +4.000HS- +2.000Sb(OH)3 -6.000H2O = Sb2H2S4 - log_k +57.81 #88KRU - -analytic 57.81000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +4 H+ + 4 HS- + 2 Sb(OH)3 - 6 H2O = Sb2H2S4 + log_k 57.81 #88KRU + -analytic 57.81E+0 00E+0 00E+0 00E+0 00E+0 -+3.000H+ +4.000HS- +2.000Sb(OH)3 -6.000H2O = Sb2HS4- - log_k +52.90 #88KRU - -analytic 52.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +3 H+ + 4 HS- + 2 Sb(OH)3 - 6 H2O = Sb2HS4- + log_k 52.9 #88KRU + -analytic 52.9E+0 00E+0 00E+0 00E+0 00E+0 -+2.000H+ +4.000HS- +2.000Sb(OH)3 -6.000H2O = Sb2S4-2 - log_k +43.38 #88KRU - -analytic 43.38000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 H+ + 4 HS- + 2 Sb(OH)3 - 6 H2O = Sb2S4-2 + log_k 43.38 #88KRU + -analytic 43.38E+0 00E+0 00E+0 00E+0 00E+0 -+3.000H+ +1.000Cl- +1.000Sb(OH)3 -3.000H2O = SbCl+2 - log_k +2.80 #70BON/WAU and others recalculated - -analytic 28.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +3 H+ + Cl- + Sb(OH)3 - 3 H2O = SbCl+2 + log_k 2.8 #70BON/WAU and others recalculated + -analytic 28E-1 00E+0 00E+0 00E+0 00E+0 -+3.000H+ +2.000Cl- +1.000Sb(OH)3 -3.000H2O = SbCl2+ - log_k +3.27 #70BON/WAU and others recalculated - -analytic 32.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +3 H+ + 2 Cl- + Sb(OH)3 - 3 H2O = SbCl2+ + log_k 3.27 #70BON/WAU and others recalculated + -analytic 32.7E-1 00E+0 00E+0 00E+0 00E+0 -+3.000H+ +1.000F- +1.000Sb(OH)3 -3.000H2O = SbF+2 - log_k +6.37 #70BON recalculated - -analytic 63.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+3.000H+ +2.000F- +1.000Sb(OH)3 -3.000H2O = SbF2+ - log_k +12.42 #70BON recalculated - -analytic 12.42000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+3.000H+ +3.000F- +1.000Sb(OH)3 -3.000H2O = SbF3 - log_k +18.20 #70BON recalculated - -analytic 18.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - --1.000H+ +1.000HSe- = Se-2 - log_k -14.91 - -analytic -14.91000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - --2.000H+ -2.000e- +2.000HSe- = Se2-2 - log_k -4.50 #05OLI/NOL - -analytic -45.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - --3.000H+ -4.000e- +3.000HSe- = Se3-2 - log_k +5.24 #05OLI/NOL - -analytic 52.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - --4.000H+ -6.000e- +4.000HSe- = Se4-2 - log_k +13.38 #05OLI/NOL - -analytic 13.38000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - --1.000H+ +2.000H4(SiO4) -1.000H2O = Si2O2(OH)5- - log_k -8.50 #01FEL/CHO - -analytic -85.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - --2.000H+ +2.000H4(SiO4) -1.000H2O = Si2O3(OH)4-2 - log_k -19.40 #01FEL/CHO - -analytic -19.40000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - --3.000H+ +3.000H4(SiO4) -2.000H2O = Si3O5(OH)5-3 - log_k -29.40 #01FEL/CHO - -analytic -29.40000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - --3.000H+ +3.000H4(SiO4) -3.000H2O = Si3O6(OH)3-3 - log_k -29.30 #01FEL/CHO - -analytic -29.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - --2.000H+ +4.000H4(SiO4) -4.000H2O = Si4O6(OH)6-2 - log_k -15.60 #01FEL/CHO - -analytic -15.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - --4.000H+ +4.000H4(SiO4) -3.000H2O = Si4O7(OH)6-4 - log_k -39.10 #01FEL/CHO - -analytic -39.10000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - --4.000H+ +4.000H4(SiO4) -4.000H2O = Si4O8(OH)4-4 - log_k -39.20 #01FEL/CHO - -analytic -39.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - --6.000H+ +6.000H4(SiO4) -9.000H2O = Si6O15-6 - log_k -61.80 #01FEL/CHO - -analytic -61.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sm+3 +1.000CO3-2 = Sm(CO3)+ - log_k +7.80 #95SPA/BRU - delta_h +23.851 #kJ/mol -# Enthalpy of formation: -1342.577 kJ/mol - -analytic 11.97852E+0 00.00000E+0 -12.45824E+2 00.00000E+0 00.00000E+0 - -+1.000Sm+3 +2.000CO3-2 = Sm(CO3)2- - log_k +12.80 #95SPA/BRU - -analytic 12.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sm+3 +3.000CO3-2 = Sm(CO3)3-3 - log_k +14.80 #05VER/VIT2 - -analytic 14.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sm+3 +1.000H2(PO4)- = Sm(H2PO4)+2 - log_k +2.35 #95SPA/BRU - -analytic 23.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sm+3 +1.000H+ +1.000CO3-2 = Sm(HCO3)+2 - log_k +12.43 #95SPA/BRU - -analytic 12.43000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sm+3 -1.000H+ +1.000H2(PO4)- = Sm(HPO4)+ - log_k -1.61 #95SPA/BRU - -analytic -16.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sm+3 -2.000H+ +2.000H2(PO4)- = Sm(HPO4)2- - log_k -5.02 #95SPA/BRU - -analytic -50.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sm+3 +1.000NO3- = Sm(NO3)+2 - log_k +0.90 #95SPA/BRU - -analytic 90.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sm+3 -1.000H+ +1.000H2O = Sm(OH)+2 - log_k -7.90 #95SPA/BRU - delta_h +48.805 #kJ/mol -# Enthalpy of formation: -928.223 kJ/mol - -analytic 65.02690E-2 00.00000E+0 -25.49263E+2 00.00000E+0 00.00000E+0 - -+1.000Sm+3 -2.000H+ +2.000H2O = Sm(OH)2+ - log_k -15.70 #07NEC/ALT2 - delta_h +101.371 #kJ/mol -# Enthalpy of formation: -1161.487 kJ/mol - -analytic 20.59437E-1 00.00000E+0 -52.94976E+2 00.00000E+0 00.00000E+0 - -+1.000Sm+3 -3.000H+ +3.000H2O = Sm(OH)3 - log_k -26.20 #07NEC/ALT2 - delta_h +160.126 #kJ/mol -# Enthalpy of formation: -1388.562 kJ/mol - -analytic 18.52871E-1 00.00000E+0 -83.63963E+2 00.00000E+0 00.00000E+0 - -+1.000Sm+3 -4.000H+ +4.000H2O = Sm(OH)4- - log_k -40.70 #07NEC/ALT2 - delta_h +232.448 #kJ/mol -# Enthalpy of formation: -1602.069 kJ/mol - -analytic 23.14152E-3 00.00000E+0 -12.14160E+3 00.00000E+0 00.00000E+0 - -+1.000Sm+3 -2.000H+ +1.000H2(PO4)- = Sm(PO4) - log_k -7.46 #95SPA/BRU - -analytic -74.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sm+3 -4.000H+ +2.000H2(PO4)- = Sm(PO4)2-3 - log_k -18.72 #95SPA/BRU - -analytic -18.72000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sm+3 +1.000SO4-2 = Sm(SO4)+ - log_k +3.50 #95SPA/BRU - delta_h +16.584 #kJ/mol -# Enthalpy of formation: -1583.954 kJ/mol - -analytic 64.05392E-1 00.00000E+0 -86.62426E+1 00.00000E+0 00.00000E+0 - -+1.000Sm+3 +2.000SO4-2 = Sm(SO4)2- - log_k +5.20 #95SPA/BRU - delta_h +24.918 #kJ/mol -# Enthalpy of formation: -2484.959 kJ/mol - -analytic 95.65446E-1 00.00000E+0 -13.01558E+2 00.00000E+0 00.00000E+0 - -+1.000Sm+3 +1.000Br- = SmBr+2 - log_k +0.23 #96FAL/REA - delta_h -1.358 #kJ/mol -# Enthalpy of formation: -813.965 kJ/mol - -analytic -79.11387E-4 00.00000E+0 70.93328E+0 00.00000E+0 00.00000E+0 - -+1.000Sm+3 +1.000Cl- = SmCl+2 - log_k +0.72 #Original data 01LUO/BYR and 07LUO/BYR - delta_h +3.583 #kJ/mol -# Enthalpy of formation: -854.695 kJ/mol - -analytic 13.47715E-1 00.00000E+0 -18.71531E+1 00.00000E+0 00.00000E+0 - -+1.000Sm+3 +1.000F- = SmF+2 - log_k +4.21 #07LUO/BYR - delta_h +7.970 #kJ/mol 04LUO/MIL -# Enthalpy of formation: -1018.578 kJ/mol - -analytic 56.06284E-1 00.00000E+0 -41.63021E+1 00.00000E+0 00.00000E+0 - -+1.000Sm+3 +2.000F- = SmF2+ - log_k +6.43 #Original data 99SCH/BYR and 04LUO/BYR - delta_h +18.850 #kJ/mol 04LUO/MIL -# Enthalpy of formation: -1343.048 kJ/mol - -analytic 97.32378E-1 00.00000E+0 -98.46041E+1 00.00000E+0 00.00000E+0 - -+1.000Sm+3 -1.000H+ +1.000H4(SiO4) = SmSiO(OH)3+2 - log_k -2.62 #Orginal data 07THA/SIN and 96JEN/CHO1 - -analytic -26.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sn+2 +1.000Cit-3 = Sn(Cit)- - log_k +8.70 #95AKR/BOU - -analytic 87.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sn+2 +2.000Cit-3 = Sn(Cit)2-4 - log_k +11.90 #95AKR/BOU - -analytic 11.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sn+2 +1.000Edta-4 = Sn(Edta)-2 - log_k +24.60 #95AKR/BOU - -analytic 24.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sn+2 +2.000H+ +1.000Edta-4 = Sn(H2Edta) - log_k +24.30 #95AKR/BOU - -analytic 24.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sn+2 +1.000H+ +1.000Edta-4 = Sn(HEdta)- - log_k +23.40 #95AKR/BOU - -analytic 23.40000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sn+2 +1.000Nta-3 = Sn(Nta)- - log_k +13.40 #95AKR/BOU - -analytic 13.40000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sn+2 -1.000H+ +1.000H2O = Sn(OH)+ - log_k -3.53 #12GAM/GAJ - delta_h +18.611 #kJ/mol -# Enthalpy of formation: -276.835 kJ/mol - -analytic -26.94928E-2 00.00000E+0 -97.21202E+1 00.00000E+0 00.00000E+0 - -+1.000Sn+2 -2.000H+ +2.000H2O = Sn(OH)2 - log_k -7.68 #12GAM/GAJ - delta_h +40.762 #kJ/mol -# Enthalpy of formation: -540.515 kJ/mol - -analytic -53.88041E-2 00.00000E+0 -21.29148E+2 00.00000E+0 00.00000E+0 - -+1.000Sn+2 -3.000H+ +3.000H2O = Sn(OH)3- - log_k -16.43 - delta_h +89.189 #kJ/mol -# Enthalpy of formation: -777.917 kJ/mol - -analytic -80.47579E-2 00.00000E+0 -46.58666E+2 00.00000E+0 00.00000E+0 - -+1.000Sn+4 -4.000H+ +4.000H2O = Sn(OH)4 - log_k +7.54 - delta_h -49.205 #kJ/mol -# Enthalpy of formation: -1224.035 kJ/mol - -analytic -10.80346E-1 00.00000E+0 25.70156E+2 00.00000E+0 00.00000E+0 - -+1.000Sn+4 -5.000H+ +5.000H2O = Sn(OH)5- - log_k -1.06 - -analytic -10.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sn+4 -6.000H+ +6.000H2O = Sn(OH)6-2 - log_k -11.13 - -analytic -11.13000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sn+2 -1.000H+ +1.000Cl- +1.000H2O = Sn(OH)Cl - log_k -3.10 #52VAN/RHO recalculated in 02HUM/BER - -analytic -31.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sn+2 +1.000Ox-2 = Sn(Ox) - log_k +6.50 #95AKR/BOU - -analytic 65.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sn+2 +2.000Ox-2 = Sn(Ox)2-2 - log_k +12.90 #95AKR/BOU - -analytic 12.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sn+2 +3.000Ox-2 = Sn(Ox)3-4 - log_k +17.10 #95AKR/BOU - -analytic 17.10000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sn+2 +1.000SO4-2 = Sn(SO4) - log_k +3.43 #12GAM/GAJ - delta_h +16.900 #kJ/mol Suggested but not selected in 12GAM/GAJ -# Enthalpy of formation: -902.057 kJ/mol - -analytic 63.90753E-1 00.00000E+0 -88.27485E+1 00.00000E+0 00.00000E+0 - -+3.000Sn+2 -4.000H+ +4.000H2O = Sn3(OH)4+2 - log_k -5.60 #12GAM/GAJ - -analytic -56.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sn+2 +1.000Br- = SnBr+ - log_k +1.33 #12GAM/GAJ - -analytic 13.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sn+2 +2.000Br- = SnBr2 - log_k +1.97 #12GAM/GAJ - -analytic 19.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sn+2 +3.000Br- = SnBr3- - log_k +1.93 #12GAM/GAJ - -analytic 19.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sn+2 +1.000Cl- = SnCl+ - log_k +1.52 #12GAM/GAJ - delta_h +12.700 #kJ/mol 12GAM/GAJ -# Enthalpy of formation: -163.997 kJ/mol - -analytic 37.44944E-1 00.00000E+0 -66.33672E+1 00.00000E+0 00.00000E+0 - -+1.000Sn+2 +2.000Cl- = SnCl2 - log_k +2.17 #12GAM/GAJ - delta_h +19.700 #kJ/mol 12GAM/GAJ -# Enthalpy of formation: -324.077 kJ/mol - -analytic 56.21292E-1 00.00000E+0 -10.29003E+2 00.00000E+0 00.00000E+0 - -+1.000Sn+2 +3.000Cl- = SnCl3- - log_k +2.13 #12GAM/GAJ - -analytic 21.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sn+2 +4.000Cl- = SnCl4-2 - log_k +2.03 #12GAM/GAJ - -analytic 20.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sn+2 +1.000F- = SnF+ - log_k +5.25 #12GAM/GAJ - delta_h -9.580 #kJ/mol -# Enthalpy of formation: -354.546 kJ/mol - -analytic 35.71656E-1 00.00000E+0 50.03983E+1 00.00000E+0 00.00000E+0 - -+1.000Sn+2 +2.000F- = SnF2 - log_k +8.89 #12GAM/GAJ - delta_h -9.969 #kJ/mol -# Enthalpy of formation: -690.285 kJ/mol - -analytic 71.43506E-1 00.00000E+0 52.07171E+1 00.00000E+0 00.00000E+0 - -+1.000Sn+2 +3.000F- = SnF3- - log_k +11.50 #12GAM/GAJ - delta_h -4.479 #kJ/mol -# Enthalpy of formation: -1020.145 kJ/mol - -analytic 10.71531E+0 00.00000E+0 23.39545E+1 00.00000E+0 00.00000E+0 - -+1.000Sn+2 -1.000H+ +1.000H2(PO4)- = SnHPO4 - log_k +2.29 #00CIA/IUL - -analytic 22.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sn+2 +1.000I- = SnI+ - log_k +1.74 #68HAI/JOH1 recalculated - -analytic 17.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sn+2 +2.000I- = SnI2 - log_k +2.69 #68HAI/JOH1 recalculated - -analytic 26.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sn+2 -2.000H+ +1.000H2(PO4)- = SnPO4- - log_k -1.56 #00CIA/IUL - -analytic -15.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+2.000H+ +1.000SO3-2 -1.000H2O = SO2 - log_k +9.03 - delta_h +21.450 #kJ/mol +3 H+ + F- + Sb(OH)3 - 3 H2O = SbF+2 + log_k 6.37 #70BON recalculated + -analytic 63.7E-1 00E+0 00E+0 00E+0 00E+0 + +3 H+ + 2 F- + Sb(OH)3 - 3 H2O = SbF2+ + log_k 12.42 #70BON recalculated + -analytic 12.42E+0 00E+0 00E+0 00E+0 00E+0 + +3 H+ + 3 F- + Sb(OH)3 - 3 H2O = SbF3 + log_k 18.2 #70BON recalculated + -analytic 18.2E+0 00E+0 00E+0 00E+0 00E+0 + +- H+ + HSe- = Se-2 + log_k -14.91 + -analytic -14.91E+0 00E+0 00E+0 00E+0 00E+0 + +- 2 H+ - 2 e- + 2 HSe- = Se2-2 + log_k -4.5 #05OLI/NOL + -analytic -45E-1 00E+0 00E+0 00E+0 00E+0 + +- 3 H+ - 4 e- + 3 HSe- = Se3-2 + log_k 5.24 #05OLI/NOL + -analytic 52.4E-1 00E+0 00E+0 00E+0 00E+0 + +- 4 H+ - 6 e- + 4 HSe- = Se4-2 + log_k 13.38 #05OLI/NOL + -analytic 13.38E+0 00E+0 00E+0 00E+0 00E+0 + +- H+ + 2 H4(SiO4) - H2O = Si2O2(OH)5- + log_k -8.5 #01FEL/CHO + -analytic -85E-1 00E+0 00E+0 00E+0 00E+0 + +- 2 H+ + 2 H4(SiO4) - H2O = Si2O3(OH)4-2 + log_k -19.4 #01FEL/CHO + -analytic -19.4E+0 00E+0 00E+0 00E+0 00E+0 + +- 3 H+ + 3 H4(SiO4) - 2 H2O = Si3O5(OH)5-3 + log_k -29.4 #01FEL/CHO + -analytic -29.4E+0 00E+0 00E+0 00E+0 00E+0 + +- 3 H+ + 3 H4(SiO4) - 3 H2O = Si3O6(OH)3-3 + log_k -29.3 #01FEL/CHO + -analytic -29.3E+0 00E+0 00E+0 00E+0 00E+0 + +- 2 H+ + 4 H4(SiO4) - 4 H2O = Si4O6(OH)6-2 + log_k -15.6 #01FEL/CHO + -analytic -15.6E+0 00E+0 00E+0 00E+0 00E+0 + +- 4 H+ + 4 H4(SiO4) - 3 H2O = Si4O7(OH)6-4 + log_k -39.1 #01FEL/CHO + -analytic -39.1E+0 00E+0 00E+0 00E+0 00E+0 + +- 4 H+ + 4 H4(SiO4) - 4 H2O = Si4O8(OH)4-4 + log_k -39.2 #01FEL/CHO + -analytic -39.2E+0 00E+0 00E+0 00E+0 00E+0 + +- 6 H+ + 6 H4(SiO4) - 9 H2O = Si6O15-6 + log_k -61.8 #01FEL/CHO + -analytic -61.8E+0 00E+0 00E+0 00E+0 00E+0 + +Sm+3 + CO3-2 = Sm(CO3)+ + log_k 7.8 #95SPA/BRU + delta_h 23.851 #kJ/mol +# Enthalpy of formation: -1342.577 kJ/mol + -analytic 11.97852E+0 00E+0 -12.45824E+2 00E+0 00E+0 + +Sm+3 + 2 CO3-2 = Sm(CO3)2- + log_k 12.8 #95SPA/BRU + -analytic 12.8E+0 00E+0 00E+0 00E+0 00E+0 + +Sm+3 + 3 CO3-2 = Sm(CO3)3-3 + log_k 14.8 #05VER/VIT2 + -analytic 14.8E+0 00E+0 00E+0 00E+0 00E+0 + +Sm+3 + H2(PO4)- = Sm(H2PO4)+2 + log_k 2.35 #95SPA/BRU + -analytic 23.5E-1 00E+0 00E+0 00E+0 00E+0 + +Sm+3 + H+ + CO3-2 = Sm(HCO3)+2 + log_k 12.43 #95SPA/BRU + -analytic 12.43E+0 00E+0 00E+0 00E+0 00E+0 + +Sm+3 - H+ + H2(PO4)- = Sm(HPO4)+ + log_k -1.61 #95SPA/BRU + -analytic -16.1E-1 00E+0 00E+0 00E+0 00E+0 + +Sm+3 - 2 H+ + 2 H2(PO4)- = Sm(HPO4)2- + log_k -5.02 #95SPA/BRU + -analytic -50.2E-1 00E+0 00E+0 00E+0 00E+0 + +Sm+3 + NO3- = Sm(NO3)+2 + log_k 0.9 #95SPA/BRU + -analytic 90E-2 00E+0 00E+0 00E+0 00E+0 + +Sm+3 - H+ + H2O = Sm(OH)+2 + log_k -7.9 #95SPA/BRU + delta_h 48.805 #kJ/mol +# Enthalpy of formation: -928.223 kJ/mol + -analytic 65.0269E-2 00E+0 -25.49263E+2 00E+0 00E+0 + +Sm+3 - 2 H+ + 2 H2O = Sm(OH)2+ + log_k -15.7 #07NEC/ALT2 + delta_h 101.371 #kJ/mol +# Enthalpy of formation: -1161.487 kJ/mol + -analytic 20.59437E-1 00E+0 -52.94976E+2 00E+0 00E+0 + +Sm+3 - 3 H+ + 3 H2O = Sm(OH)3 + log_k -26.2 #07NEC/ALT2 + delta_h 160.126 #kJ/mol +# Enthalpy of formation: -1388.562 kJ/mol + -analytic 18.52871E-1 00E+0 -83.63963E+2 00E+0 00E+0 + +Sm+3 - 4 H+ + 4 H2O = Sm(OH)4- + log_k -40.7 #07NEC/ALT2 + delta_h 232.448 #kJ/mol +# Enthalpy of formation: -1602.069 kJ/mol + -analytic 23.14152E-3 00E+0 -12.1416E+3 00E+0 00E+0 + +Sm+3 - 2 H+ + H2(PO4)- = Sm(PO4) + log_k -7.46 #95SPA/BRU + -analytic -74.6E-1 00E+0 00E+0 00E+0 00E+0 + +Sm+3 - 4 H+ + 2 H2(PO4)- = Sm(PO4)2-3 + log_k -18.72 #95SPA/BRU + -analytic -18.72E+0 00E+0 00E+0 00E+0 00E+0 + +Sm+3 + SO4-2 = Sm(SO4)+ + log_k 3.5 #95SPA/BRU + delta_h 16.584 #kJ/mol +# Enthalpy of formation: -1583.954 kJ/mol + -analytic 64.05392E-1 00E+0 -86.62426E+1 00E+0 00E+0 + +Sm+3 + 2 SO4-2 = Sm(SO4)2- + log_k 5.2 #95SPA/BRU + delta_h 24.918 #kJ/mol +# Enthalpy of formation: -2484.959 kJ/mol + -analytic 95.65446E-1 00E+0 -13.01558E+2 00E+0 00E+0 + +Sm+3 + Br- = SmBr+2 + log_k 0.23 #96FAL/REA + delta_h -1.358 #kJ/mol +# Enthalpy of formation: -813.965 kJ/mol + -analytic -79.11387E-4 00E+0 70.93328E+0 00E+0 00E+0 + +Sm+3 + Cl- = SmCl+2 + log_k 0.72 #Original data 01LUO/BYR and 07LUO/BYR + delta_h 3.583 #kJ/mol +# Enthalpy of formation: -854.695 kJ/mol + -analytic 13.47715E-1 00E+0 -18.71531E+1 00E+0 00E+0 + +Sm+3 + F- = SmF+2 + log_k 4.21 #07LUO/BYR + delta_h 7.97 #kJ/mol 04LUO/MIL +# Enthalpy of formation: -1018.578 kJ/mol + -analytic 56.06284E-1 00E+0 -41.63021E+1 00E+0 00E+0 + +Sm+3 + 2 F- = SmF2+ + log_k 6.43 #Original data 99SCH/BYR and 04LUO/BYR + delta_h 18.85 #kJ/mol 04LUO/MIL +# Enthalpy of formation: -1343.048 kJ/mol + -analytic 97.32378E-1 00E+0 -98.46041E+1 00E+0 00E+0 + +Sm+3 - H+ + H4(SiO4) = SmSiO(OH)3+2 + log_k -2.62 #Orginal data 07THA/SIN and 96JEN/CHO1 + -analytic -26.2E-1 00E+0 00E+0 00E+0 00E+0 + +Sn+2 + Cit-3 = Sn(Cit)- + log_k 8.7 #95AKR/BOU + -analytic 87E-1 00E+0 00E+0 00E+0 00E+0 + +Sn+2 + 2 Cit-3 = Sn(Cit)2-4 + log_k 11.9 #95AKR/BOU + -analytic 11.9E+0 00E+0 00E+0 00E+0 00E+0 + +Sn+2 + Edta-4 = Sn(Edta)-2 + log_k 24.6 #95AKR/BOU + -analytic 24.6E+0 00E+0 00E+0 00E+0 00E+0 + +Sn+2 + 2 H+ + Edta-4 = Sn(H2Edta) + log_k 24.3 #95AKR/BOU + -analytic 24.3E+0 00E+0 00E+0 00E+0 00E+0 + +Sn+2 + H+ + Edta-4 = Sn(HEdta)- + log_k 23.4 #95AKR/BOU + -analytic 23.4E+0 00E+0 00E+0 00E+0 00E+0 + +Sn+2 + Nta-3 = Sn(Nta)- + log_k 13.4 #95AKR/BOU + -analytic 13.4E+0 00E+0 00E+0 00E+0 00E+0 + +Sn+2 - H+ + H2O = Sn(OH)+ + log_k -3.53 #12GAM/GAJ + delta_h 18.611 #kJ/mol +# Enthalpy of formation: -276.835 kJ/mol + -analytic -26.94928E-2 00E+0 -97.21202E+1 00E+0 00E+0 + +Sn+2 - 2 H+ + 2 H2O = Sn(OH)2 + log_k -7.68 #12GAM/GAJ + delta_h 40.762 #kJ/mol +# Enthalpy of formation: -540.515 kJ/mol + -analytic -53.88041E-2 00E+0 -21.29148E+2 00E+0 00E+0 + +Sn+2 - 3 H+ + 3 H2O = Sn(OH)3- + log_k -16.43 + delta_h 89.189 #kJ/mol +# Enthalpy of formation: -777.917 kJ/mol + -analytic -80.47579E-2 00E+0 -46.58666E+2 00E+0 00E+0 + +Sn+4 - 4 H+ + 4 H2O = Sn(OH)4 + log_k 7.54 + delta_h -49.205 #kJ/mol +# Enthalpy of formation: -1224.035 kJ/mol + -analytic -10.80346E-1 00E+0 25.70156E+2 00E+0 00E+0 + +Sn+4 - 5 H+ + 5 H2O = Sn(OH)5- + log_k -1.06 + -analytic -10.6E-1 00E+0 00E+0 00E+0 00E+0 + +Sn+4 - 6 H+ + 6 H2O = Sn(OH)6-2 + log_k -11.13 + -analytic -11.13E+0 00E+0 00E+0 00E+0 00E+0 + +Sn+2 - H+ + Cl- + H2O = Sn(OH)Cl + log_k -3.1 #52VAN/RHO recalculated in 02HUM/BER + -analytic -31E-1 00E+0 00E+0 00E+0 00E+0 + +Sn+2 + Ox-2 = Sn(Ox) + log_k 6.5 #95AKR/BOU + -analytic 65E-1 00E+0 00E+0 00E+0 00E+0 + +Sn+2 + 2 Ox-2 = Sn(Ox)2-2 + log_k 12.9 #95AKR/BOU + -analytic 12.9E+0 00E+0 00E+0 00E+0 00E+0 + +Sn+2 + 3 Ox-2 = Sn(Ox)3-4 + log_k 17.1 #95AKR/BOU + -analytic 17.1E+0 00E+0 00E+0 00E+0 00E+0 + +Sn+2 + SO4-2 = Sn(SO4) + log_k 3.43 #12GAM/GAJ + delta_h 16.9 #kJ/mol Suggested but not selected in 12GAM/GAJ +# Enthalpy of formation: -902.057 kJ/mol + -analytic 63.90753E-1 00E+0 -88.27485E+1 00E+0 00E+0 + +3 Sn+2 - 4 H+ + 4 H2O = Sn3(OH)4+2 + log_k -5.6 #12GAM/GAJ + -analytic -56E-1 00E+0 00E+0 00E+0 00E+0 + +Sn+2 + Br- = SnBr+ + log_k 1.33 #12GAM/GAJ + -analytic 13.3E-1 00E+0 00E+0 00E+0 00E+0 + +Sn+2 + 2 Br- = SnBr2 + log_k 1.97 #12GAM/GAJ + -analytic 19.7E-1 00E+0 00E+0 00E+0 00E+0 + +Sn+2 + 3 Br- = SnBr3- + log_k 1.93 #12GAM/GAJ + -analytic 19.3E-1 00E+0 00E+0 00E+0 00E+0 + +Sn+2 + Cl- = SnCl+ + log_k 1.52 #12GAM/GAJ + delta_h 12.7 #kJ/mol 12GAM/GAJ +# Enthalpy of formation: -163.997 kJ/mol + -analytic 37.44944E-1 00E+0 -66.33672E+1 00E+0 00E+0 + +Sn+2 + 2 Cl- = SnCl2 + log_k 2.17 #12GAM/GAJ + delta_h 19.7 #kJ/mol 12GAM/GAJ +# Enthalpy of formation: -324.077 kJ/mol + -analytic 56.21292E-1 00E+0 -10.29003E+2 00E+0 00E+0 + +Sn+2 + 3 Cl- = SnCl3- + log_k 2.13 #12GAM/GAJ + -analytic 21.3E-1 00E+0 00E+0 00E+0 00E+0 + +Sn+2 + 4 Cl- = SnCl4-2 + log_k 2.03 #12GAM/GAJ + -analytic 20.3E-1 00E+0 00E+0 00E+0 00E+0 + +Sn+2 + F- = SnF+ + log_k 5.25 #12GAM/GAJ + delta_h -9.58 #kJ/mol +# Enthalpy of formation: -354.546 kJ/mol + -analytic 35.71656E-1 00E+0 50.03983E+1 00E+0 00E+0 + +Sn+2 + 2 F- = SnF2 + log_k 8.89 #12GAM/GAJ + delta_h -9.969 #kJ/mol +# Enthalpy of formation: -690.285 kJ/mol + -analytic 71.43506E-1 00E+0 52.07171E+1 00E+0 00E+0 + +Sn+2 + 3 F- = SnF3- + log_k 11.5 #12GAM/GAJ + delta_h -4.479 #kJ/mol +# Enthalpy of formation: -1020.145 kJ/mol + -analytic 10.71531E+0 00E+0 23.39545E+1 00E+0 00E+0 + +Sn+2 - H+ + H2(PO4)- = SnHPO4 + log_k 2.29 #00CIA/IUL + -analytic 22.9E-1 00E+0 00E+0 00E+0 00E+0 + +Sn+2 + I- = SnI+ + log_k 1.74 #68HAI/JOH1 recalculated + -analytic 17.4E-1 00E+0 00E+0 00E+0 00E+0 + +Sn+2 + 2 I- = SnI2 + log_k 2.69 #68HAI/JOH1 recalculated + -analytic 26.9E-1 00E+0 00E+0 00E+0 00E+0 + +Sn+2 - 2 H+ + H2(PO4)- = SnPO4- + log_k -1.56 #00CIA/IUL + -analytic -15.6E-1 00E+0 00E+0 00E+0 00E+0 + +2 H+ + SO3-2 - H2O = SO2 + log_k 9.03 + delta_h 21.45 #kJ/mol # Enthalpy of formation: -323.780 kJ/mol 85GOL/PAR - -analytic 12.78788E+0 00.00000E+0 -11.20412E+2 00.00000E+0 00.00000E+0 - -+1.000Sr+2 +1.000Cit-3 = Sr(Cit)- - log_k +4.24 #95AKR/BOU - -analytic 42.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sr+2 -1.000H+ +2.000Cit-3 +1.000H2O = Sr(Cit)2(OH)-5 - log_k -1.78 #95AKR/BOU - -analytic -17.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sr+2 +2.000Cit-3 = Sr(Cit)2-4 - log_k +4.84 #95AKR/BOU - -analytic 48.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sr+2 +1.000CO3-2 = Sr(CO3) - log_k +2.81 #84BUS/PLU - delta_h +21.796 #kJ/mol -# Enthalpy of formation: -1204.335 kJ/mol - -analytic 66.28495E-1 00.00000E+0 -11.38484E+2 00.00000E+0 00.00000E+0 - -+1.000Sr+2 +1.000Edta-4 = Sr(Edta)-2 - log_k +10.30 #95AKR/BOU - -analytic 10.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sr+2 +2.000H+ +1.000Cit-3 = Sr(H2Cit)+ - log_k +12.46 #95AKR/BOU - -analytic 12.46000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sr+2 +1.000H2(PO4)- = Sr(H2PO4)+ - log_k +0.83 #97MAR/SMI; Uncertainty to include available data. - -analytic 83.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sr+2 +1.000H+ +1.000Cit-3 = Sr(HCit) - log_k +9.00 #95AKR/BOU - -analytic 90.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sr+2 +1.000H+ +1.000CO3-2 = Sr(HCO3)+ - log_k +11.51 #84BUS/PLUS - delta_h +10.597 #kJ/mol -# Enthalpy of formation: -1215.533 kJ/mol - -analytic 13.36651E+0 00.00000E+0 -55.35199E+1 00.00000E+0 00.00000E+0 - -+1.000Sr+2 +1.000H+ +1.000Edta-4 = Sr(HEdta)- - log_k +14.70 #95AKR/BOU - -analytic 14.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sr+2 +1.000H+ +1.000Ox-2 = Sr(HOx)+ - log_k +5.80 #95AKR/BOU - -analytic 58.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sr+2 +2.000H+ +2.000Ox-2 = Sr(HOx)2 - log_k +10.80 #95AKR/BOU - -analytic 10.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sr+2 -1.000H+ +1.000H2(PO4)- = Sr(HPO4) - log_k -4.70 #97MAR/SMI; Uncertainty to include available data. - -analytic -47.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sr+2 +1.000IO3- = Sr(IO3)+ - log_k +0.33 #estimation NEA87 01/02/95 - -analytic 33.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sr+2 +2.000IO3- = Sr(IO3)2 - log_k -0.55 #estimation NEA87 01/02/95 - -analytic -55.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sr+2 +1.000NH3 = Sr(NH3)+2 - log_k -0.55 #estimation NEA87 08/02/95 - -analytic -55.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sr+2 +1.000NO3- = Sr(NO3)+ - log_k +0.60 #96FAL/REA - -analytic 60.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sr+2 +2.000NO3- = Sr(NO3)2 - log_k +0.31 #96FAL/REA - -analytic 31.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sr+2 +1.000Nta-3 = Sr(Nta)- - log_k +6.25 #95AKR/BOU - -analytic 62.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sr+2 -1.000H+ +1.000H2O = Sr(OH)+ - log_k -13.29 #76BAE/MES - delta_h +82.608 #kJ/mol -# Enthalpy of formation: -754.122 kJ/mol - -analytic 11.82300E-1 00.00000E+0 -43.14916E+2 00.00000E+0 00.00000E+0 - -+1.000Sr+2 +1.000Ox-2 = Sr(Ox) - log_k +2.54 #95AKR/BOU - -analytic 25.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sr+2 +2.000Ox-2 = Sr(Ox)2-2 - log_k +3.00 #95AKR/BOU - -analytic 30.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sr+2 -2.000H+ +1.000H2(PO4)- = Sr(PO4)- - log_k -13.56 #96BOU1 - -analytic -13.56000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sr+2 +1.000Pyrophos-4 = Sr(Pyrophos)-2 - log_k +5.40 #76SMI/MAR - -analytic 54.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sr+2 +1.000S2O3-2 = Sr(S2O3) - log_k +2.04 #76SMI/MAR - -analytic 20.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sr+2 +1.000SO4-2 = Sr(SO4) - log_k +2.30 #06BLA/IGN - delta_h +7.029 #kJ/mol 06BLA/IGN -# Enthalpy of formation: -1453.211 kJ/mol - -analytic 35.31428E-1 00.00000E+0 -36.71502E+1 00.00000E+0 00.00000E+0 - -+2.000Sr+2 -1.000H+ +1.000Cit-3 +1.000H2O = Sr2(Cit)(OH) - log_k +0.38 #95AKR/BOU - -analytic 38.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+2.000Sr+2 +1.000UO2+2 +3.000CO3-2 = Sr2UO2(CO3)3 - log_k +29.70 #20GRE/GAO - -analytic 29.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sr+2 +1.000B(OH)4- = SrB(OH)4+ - log_k +1.55 #80BAS - -analytic 15.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sr+2 +1.000Cl- = SrCl+ - log_k +0.23 #96BOU1 - delta_h +4.926 #kJ/mol -# Enthalpy of formation: -713.054 kJ/mol - -analytic 10.92998E-1 00.00000E+0 -25.73029E+1 00.00000E+0 00.00000E+0 - -+1.000Sr+2 +1.000F- = SrF+ - log_k +0.30 #96BOU - delta_h +16.740 #kJ/mol 96BOU -# Enthalpy of formation: -869.510 kJ/mol - -analytic 32.32722E-1 00.00000E+0 -87.43911E+1 00.00000E+0 00.00000E+0 - -+1.000Sr+2 +2.000F- = SrF2 - log_k +2.02 #96FAL/REA - -analytic 20.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sr+2 +1.000I- = SrI+ - log_k +0.14 #estimation NEA87 01/02/95 - -analytic 14.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sr+2 +2.000I- = SrI2 - log_k -0.04 #estimation NEA87 01/02/95 - -analytic -40.00000E-3 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Sr+2 +1.000UO2+2 +3.000CO3-2 = SrUO2(CO3)3-2 - log_k +25.90 #20GRE/GAO - -analytic 25.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+2.000TcO(OH)2 +2.000H+ -2.000H2O = Tc2O2(OH)2+2 - log_k +12.99 #20GRE/GAO - -analytic 12.99000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000TcO(OH)2 +2.000H+ +1.000CO3-2 -1.000H2O = TcCO3(OH)2 - log_k +19.25 #99RAR/RAN - -analytic 19.25000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000TcO(OH)2 +1.000H+ +1.000CO3-2 = TcCO3(OH)3- - log_k +10.95 #99RAR/RAN - -analytic 10.95000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000TcO(OH)2 +1.000H+ -1.000H2O +1.000Acetate- = TcO(OH)(Acetate) - log_k +5.55 #11RIC/GRI - -analytic 55.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000TcO(OH)2 +1.000H+ +1.000Nta-3 -1.000H2O = TcO(OH)(Nta)-2 - log_k +13.30 #95AKR/BOU - -analytic 13.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000TcO(OH)2 +1.000H+ +2.000Nta-3 -1.000H2O = TcO(OH)(Nta)2-5 - log_k +11.70 #95AKR/BOU - -analytic 11.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000TcO(OH)2 +1.000Cit-3 = TcO(OH)2Cit-3 - log_k +2.80 #13WAL/KAR - -analytic 28.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000TcO(OH)2 -1.000H+ +1.000H2O = TcO(OH)3- - log_k -10.92 #20GRE/GAO - delta_h +39.030 #kJ/mol 97NGU/LAN -# Enthalpy of formation: -996.043 kJ/mol - -analytic -40.82238E-1 00.00000E+0 -20.38679E+2 00.00000E+0 00.00000E+0 - -+1.000TcO(OH)2 +2.000H+ +1.000Ox-2 -2.000H2O = TcO(Ox) - log_k +9.80 #06XIA/HES - -analytic 98.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000TcO(OH)2 +2.000H+ +2.000Ox-2 -2.000H2O = TcO(Ox)2-2 - log_k +13.66 #06XIA/HES - -analytic 13.66000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 +1.000Acetate- = Th(Acetate)+3 - log_k +5.24 #11RIC/GRI - -analytic 52.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 +2.000Acetate- = Th(Acetate)2+2 - log_k +9.44 #11RIC/GRI - -analytic 94.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 +3.000Acetate- = Th(Acetate)3+ - log_k +12.56 #11RIC/GRI - -analytic 12.56000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 +4.000Acetate- = Th(Acetate)4 - log_k +14.38 #11RIC/GRI - -analytic 14.38000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 +5.000Acetate- = Th(Acetate)5- - log_k +15.37 #11RIC/GRI - -analytic 15.37000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 +1.000Cit-3 = Th(Cit)+ - log_k +14.13 #87RAY/DUF - -analytic 14.13000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 +2.000Cit-3 = Th(Cit)2-2 - log_k +24.29 #87RAY/DUF - -analytic 24.29000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 +5.000CO3-2 = Th(CO3)5-6 - log_k +31.00 #09RAN/FUG - -analytic 31.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 +1.000Edta-4 = Th(Edta) - log_k +26.95 #95AKR/BOU - -analytic 26.95000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 +1.000H2(PO4)- = Th(H2PO4)+3 - log_k +5.59 #09RAN/FUG - -analytic 55.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 +2.000H2(PO4)- = Th(H2PO4)2+2 - log_k +10.48 #09RAN/FUG - -analytic 10.48000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 +1.000H+ +2.000H2(PO4)- = Th(H3PO4)(H2PO4)+3 - log_k +9.70 #09RAN/FUG - -analytic 97.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 +1.000H+ +1.000H2(PO4)- = Th(H3PO4)+4 - log_k +4.03 #09RAN/FUG - -analytic 40.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 +1.000H+ +1.000Edta-4 = Th(HEdta)+ - log_k +28.70 #95AKR/BOU - -analytic 28.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 +1.000H+ +1.000Ox-2 = Th(HOx)+3 - log_k +11.00 #95AKR/BOU - -analytic 11.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 +2.000H+ +2.000Ox-2 = Th(HOx)2+2 - log_k +18.13 #95AKR/BOU - -analytic 18.13000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 +4.000H+ +4.000Ox-2 = Th(HOx)4 - log_k +24.30 #95AKR/BOU - -analytic 24.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 +1.000Malonate-2 = Th(Malonate)+2 - log_k +9.32 #13GRI/CAM - -analytic 93.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 +2.000Malonate-2 = Th(Malonate)2 - log_k +16.07 #13GRI/CAM - -analytic 16.07000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 +3.000Malonate-2 = Th(Malonate)3-2 - log_k +19.63 #13GRI/CAM - -analytic 19.63000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 +1.000NO3- = Th(NO3)+3 - log_k +1.30 #09RAN/FUG - -analytic 13.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 +2.000NO3- = Th(NO3)2+2 - log_k +2.30 #09RAN/FUG - -analytic 23.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 +1.000Nta-3 = Th(Nta)+ - log_k +19.73 #16BON/AUP - -analytic 19.73000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 -1.000H+ +4.000CO3-2 +1.000H2O = Th(OH)(CO3)4-5 - log_k +21.60 #09RAN/FUG - -analytic 21.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 -1.000H+ +1.000Edta-4 +1.000H2O = Th(OH)(Edta)- - log_k +19.50 #95AKR/BOU - -analytic 19.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 -1.000H+ +1.000H2O = Th(OH)+3 - log_k -2.50 #09RAN/FUG - delta_h +44.200 #kJ/mol 09RAN/FUG -# Enthalpy of formation: -1010.330 kJ/mol - -analytic 52.43508E-1 00.00000E+0 -23.08727E+2 00.00000E+0 00.00000E+0 - -+1.000Th+4 -2.000H+ +1.000CO3-2 +2.000H2O = Th(OH)2(CO3) - log_k +2.50 #09RAN/FUG - -analytic 25.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 -2.000H+ +2.000CO3-2 +2.000H2O = Th(OH)2(CO3)2-2 - log_k +8.80 #09RAN/FUG - -analytic 88.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 -2.000H+ +2.000H2O = Th(OH)2+2 - log_k -6.20 #09RAN/FUG - delta_h +85.700 #kJ/mol 09RAN/FUG -# Enthalpy of formation: -1254.660 kJ/mol - -analytic 88.13996E-1 00.00000E+0 -44.76423E+2 00.00000E+0 00.00000E+0 - -+1.000Th+4 -2.000H+ +1.000Edta-4 +2.000H2O = Th(OH)2Edta-2 - log_k +11.50 #03XIA/FEL - -analytic 11.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 -3.000H+ +1.000CO3-2 +3.000H2O = Th(OH)3(CO3)- - log_k -3.70 #09RAN/FUG - -analytic -37.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 -3.000H+ +2.000HGlu- +3.000H2O = Th(OH)3(HGlu)2- - log_k -4.90 #Analogy with An(IV)-ISA - -analytic -49.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 -3.000H+ +2.000HIsa- +3.000H2O = Th(OH)3(HIsa)2- - log_k -4.90 #09RAI/YUI - -analytic -49.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 -3.000H+ +3.000H2O = Th(OH)3+ - log_k -11.00 #10GRI/RIB - delta_h +125.623 #kJ/mol -# Enthalpy of formation: -1500.566 kJ/mol - -analytic 11.00820E+0 00.00000E+0 -65.61746E+2 00.00000E+0 00.00000E+0 - -+1.000Th+4 -3.000H+ +1.000Edta-4 +3.000H2O = Th(OH)3Edta-3 - log_k -4.00 #03XIA/FEL - -analytic -40.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 -4.000H+ +4.000H2O = Th(OH)4 - log_k -17.40 #09RAN/FUG - delta_h +152.688 #kJ/mol -# Enthalpy of formation: -1759.331 kJ/mol - -analytic 93.49789E-1 00.00000E+0 -79.75450E+2 00.00000E+0 00.00000E+0 - -+1.000Th+4 -4.000H+ +1.000CO3-2 +4.000H2O = Th(OH)4(CO3)-2 - log_k -15.60 #09RAN/FUG - -analytic -15.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 -4.000H+ +1.000HGlu- +4.000H2O = Th(OH)4(HGlu)- - log_k -14.70 #Analogy with An(IV)-ISA - -analytic -14.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 -4.000H+ +2.000HGlu- +4.000H2O = Th(OH)4(HGlu)2-2 - log_k -12.50 #Analogy with An(IV)-ISA - -analytic -12.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 -4.000H+ +1.000HIsa- +4.000H2O = Th(OH)4(HIsa)- - log_k -14.70 #Reevaluated from 09RAI/YUI - -analytic -14.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 -4.000H+ +2.000HIsa- +4.000H2O = Th(OH)4(HIsa)2-2 - log_k -12.50 #Reevaluated from 09RAI/YUI - -analytic -12.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 +1.000Ox-2 = Th(Ox)+2 - log_k +9.70 #08SAS/TAK; 09KOB/SAS - -analytic 97.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 +2.000Ox-2 = Th(Ox)2 - log_k +16.00 #08SAS/TAK; 09KOB/SAS - -analytic 16.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 +3.000Ox-2 = Th(Ox)3-2 - log_k +22.20 #08SAS/TAK; 09KOB/SAS - -analytic 22.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 +1.000SO4-2 = Th(SO4)+2 - log_k +6.17 #09RAN/FUG - delta_h +20.920 #kJ/mol 09RAN/FUG -# Enthalpy of formation: -1657.120 kJ/mol - -analytic 98.35027E-1 00.00000E+0 -10.92728E+2 00.00000E+0 00.00000E+0 - -+1.000Th+4 +2.000SO4-2 = Th(SO4)2 - log_k +9.69 #09RAN/FUG - delta_h +40.380 #kJ/mol 09RAN/FUG -# Enthalpy of formation: -2547.000 kJ/mol - -analytic 16.76427E+0 00.00000E+0 -21.09194E+2 00.00000E+0 00.00000E+0 - -+1.000Th+4 +3.000SO4-2 = Th(SO4)3-2 - log_k +10.75 #09RAN/FUG - -analytic 10.75000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 +1.000Succinat-2 = Th(Succinat)+2 - log_k +8.49 #13GRI/CAM - -analytic 84.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 +2.000Succinat-2 = Th(Succinat)2 - log_k +12.92 #13GRI/CAM - -analytic 12.92000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 +3.000Succinat-2 = Th(Succinat)3-2 - log_k +16.62 #13GRI/CAM - -analytic 16.62000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+2.000Th+4 -2.000H+ +2.000H2O = Th2(OH)2+6 - log_k -5.90 #09RAN/FUG - delta_h +58.300 #kJ/mol 09RAN/FUG -# Enthalpy of formation: -2050.760 kJ/mol - -analytic 43.13722E-1 00.00000E+0 -30.45221E+2 00.00000E+0 00.00000E+0 - -+2.000Th+4 -3.000H+ +3.000H2O = Th2(OH)3+5 - log_k -6.80 #09RAN/FUG - -analytic -68.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+4.000Th+4 -12.000H+ +12.000H2O = Th4(OH)12+4 - log_k -26.60 #09RAN/FUG - -analytic -26.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+4.000Th+4 -8.000H+ +8.000H2O = Th4(OH)8+8 - log_k -20.40 #09RAN/FUG - delta_h +243.000 #kJ/mol 09RAN/FUG -# Enthalpy of formation: -5118.440 kJ/mol - -analytic 22.17177E+0 00.00000E+0 -12.69277E+3 00.00000E+0 00.00000E+0 - -+6.000Th+4 -14.000H+ +14.000H2O = Th6(OH)14+10 - log_k -36.80 #09RAN/FUG - -analytic -36.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+6.000Th+4 -15.000H+ +15.000H2O = Th6(OH)15+9 - log_k -36.80 #09RAN/FUG - delta_h +472.800 #kJ/mol 09RAN/FUG -# Enthalpy of formation: -8426.850 kJ/mol - -analytic 46.03100E+0 00.00000E+0 -24.69606E+3 00.00000E+0 00.00000E+0 - -+1.000Th+4 +1.000Cl- = ThCl+3 - log_k +1.70 #09RAN/FUG - -analytic 17.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 +1.000F- = ThF+3 - log_k +8.87 #09RAN/FUG - delta_h -0.400 #kJ/mol 09RAN/FUG -# Enthalpy of formation: -1104.450 kJ/mol - -analytic 87.99923E-1 00.00000E+0 20.89346E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 +2.000F- = ThF2+2 - log_k +15.63 #09RAN/FUG - delta_h -3.300 #kJ/mol 09RAN/FUG -# Enthalpy of formation: -1442.700 kJ/mol - -analytic 15.05186E+0 00.00000E+0 17.23710E+1 00.00000E+0 00.00000E+0 - -+1.000Th+4 +3.000F- = ThF3+ - log_k +20.67 #09RAN/FUG - -analytic 20.67000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000Th+4 +4.000F- = ThF4 - log_k +25.58 #09RAN/FUG - -analytic 25.58000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000U+4 +1.000Acetate- = U(Acetate)+3 - log_k +5.64 #12GRI/GAR2 - -analytic 56.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000U+4 +2.000Acetate- = U(Acetate)2+2 - log_k +9.81 #12GRI/GAR2 - -analytic 98.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000U+4 +4.000CO3-2 = U(CO3)4-4 - log_k +35.12 #03GUI/FAN - -analytic 35.12000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000U+4 +5.000CO3-2 = U(CO3)5-6 - log_k +34.00 #03GUI/FAN - delta_h -20.000 #kJ/mol 03GUI/FAN -# Enthalpy of formation: -3987.350 kJ/mol - -analytic 30.49615E+0 00.00000E+0 10.44673E+2 00.00000E+0 00.00000E+0 - -+1.000U+4 +1.000Edta-4 = U(Edta) - log_k +29.50 #05HUM/AND - -analytic 29.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000U+4 +1.000NO3- = U(NO3)+3 - log_k +1.47 #92GRE/FUG - -analytic 14.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000U+4 +2.000NO3- = U(NO3)2+2 - log_k +2.30 #92GRE/FUG - -analytic 23.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000U+4 +1.000Nta-3 = U(Nta)+ - log_k +20.00 #95AKR/BOU - -analytic 20.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000U+4 -1.000H+ +1.000Edta-4 +1.000H2O = U(OH)(Edta)- - log_k +22.70 #23ROD/COL - -analytic 22.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000U+4 -1.000H+ +1.000H2O = U(OH)+3 - log_k -0.54 #20GRE/GAO - delta_h +46.910 #kJ/mol -# Enthalpy of formation: -830.119 kJ/mol - -analytic 76.78279E-1 00.00000E+0 -24.50280E+2 00.00000E+0 00.00000E+0 - -+1.000U+4 -2.000H+ +2.000CO3-2 +2.000H2O = U(OH)2(CO3)2-2 - log_k +14.36 #98RAI/HES - -analytic 14.36000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000U+4 -2.000H+ +1.000Edta-4 +2.000H2O = U(OH)2(Edta)-2 - log_k +16.68 #23ROD/COL - -analytic 16.68000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000U+4 -2.000H+ +2.000H2O = U(OH)2+2 - log_k -1.90 #20GRE/GAO - delta_h +59.014 #kJ/mol -# Enthalpy of formation: -1103.845 kJ/mol - -analytic 84.38809E-1 00.00000E+0 -30.82516E+2 00.00000E+0 00.00000E+0 - -+1.000U+4 -3.000H+ +1.000Edta-4 +3.000H2O = U(OH)3(Edta)-3 - log_k +7.06 #23ROD/COL - -analytic 70.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000U+4 -3.000H+ +3.000H2O = U(OH)3+ - log_k -5.20 #20GRE/GAO - delta_h +89.407 #kJ/mol -# Enthalpy of formation: -1359.281 kJ/mol - -analytic 10.46343E+0 00.00000E+0 -46.70053E+2 00.00000E+0 00.00000E+0 - -+1.000U+4 -4.000H+ +4.000H2O = U(OH)4 - log_k -10.00 #03GUI/FAN - delta_h +109.870 #kJ/mol -# Enthalpy of formation: -1624.649 kJ/mol - -analytic 92.48398E-1 00.00000E+0 -57.38910E+2 00.00000E+0 00.00000E+0 - -+1.000U+4 -4.000H+ +1.000HGlu- +4.000H2O = U(OH)4(HGlu)- - log_k -7.60 #Analogy with An(IV)-ISA - -analytic -76.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000U+4 -4.000H+ +2.000HGlu- +4.000H2O = U(OH)4(HGlu)2-2 - log_k -5.40 #Analogy with An(IV)-ISA - -analytic -54.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000U+4 -4.000H+ +1.000HIsa- +4.000H2O = U(OH)4(HIsa)- - log_k -7.60 #19KOB/SAS - -analytic -76.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000U+4 -4.000H+ +2.000HIsa- +4.000H2O = U(OH)4(HIsa)2-2 - log_k -5.40 #19KOB/SAS - -analytic -54.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000U+4 +2.000Ox-2 = U(Ox)2 - log_k +18.63 #12GRI/GAR2 - -analytic 18.63000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000U+4 +3.000Ox-2 = U(Ox)3-2 - log_k +24.19 #12GRI/GAR2 - -analytic 24.19000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000U+4 +1.000SO4-2 = U(SO4)+2 - log_k +6.58 #92GRE/FUG - delta_h +8.000 #kJ/mol 92GRE/FUG -# Enthalpy of formation: -1492.540 kJ/mol - -analytic 79.81540E-1 00.00000E+0 -41.78691E+1 00.00000E+0 00.00000E+0 - -+1.000U+4 +2.000SO4-2 = U(SO4)2 - log_k +10.51 #92GRE/FUG - delta_h +32.700 #kJ/mol 92GRE/FUG -# Enthalpy of formation: -2377.180 kJ/mol - -analytic 16.23879E+0 00.00000E+0 -17.08040E+2 00.00000E+0 00.00000E+0 - -+1.000U+4 +1.000Br- = UBr+3 - log_k +1.46 #92GRE/FUG - -analytic 14.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000U+4 +1.000Cl- = UCl+3 - log_k +1.72 #92GRE/FUG - delta_h -19.000 #kJ/mol 92GRE/FUG -# Enthalpy of formation: -777.280 kJ/mol - -analytic -16.08657E-1 00.00000E+0 99.24391E+1 00.00000E+0 00.00000E+0 - -+1.000U+4 +1.000F- = UF+3 - log_k +9.42 #03GUI/FAN - delta_h -5.600 #kJ/mol 92GRE/FUG -# Enthalpy of formation: -932.150 kJ/mol - -analytic 84.38922E-1 00.00000E+0 29.25084E+1 00.00000E+0 00.00000E+0 - -+1.000U+4 +2.000F- = UF2+2 - log_k +16.56 #03GUI/FAN - delta_h -3.500 #kJ/mol 92GRE/FUG -# Enthalpy of formation: -1265.400 kJ/mol - -analytic 15.94683E+0 00.00000E+0 18.28177E+1 00.00000E+0 00.00000E+0 - -+1.000U+4 +3.000F- = UF3+ - log_k +21.89 #03GUI/FAN - delta_h +0.500 #kJ/mol 92GRE/FUG -# Enthalpy of formation: -1596.750 kJ/mol - -analytic 21.97760E+0 00.00000E+0 -26.11682E+0 00.00000E+0 00.00000E+0 - -+1.000U+4 +4.000F- = UF4 - log_k +26.34 #03GUI/FAN - delta_h -8.430 #kJ/mol -# Enthalpy of formation: -1941.028 kJ/mol - -analytic 24.86313E+0 00.00000E+0 44.03296E+1 00.00000E+0 00.00000E+0 - -+1.000U+4 +5.000F- = UF5- - log_k +27.73 #03GUI/FAN - delta_h -11.636 #kJ/mol -# Enthalpy of formation: -2279.584 kJ/mol - -analytic 25.69146E+0 00.00000E+0 60.77906E+1 00.00000E+0 00.00000E+0 - -+1.000U+4 +6.000F- = UF6-2 - log_k +29.80 #03GUI/FAN - -analytic 29.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000U+4 +1.000I- = UI+3 - log_k +1.25 #92GRE/FUG - -analytic 12.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000UO2+2 +1.000Acetate- = UO2(Acetate)+ - log_k +3.02 #11RIC/GRI - delta_h -15.894 #kJ/mol -# Enthalpy of formation: -1520.904 kJ/mol - -analytic 23.54907E-2 00.00000E+0 83.02014E+1 00.00000E+0 00.00000E+0 - -+1.000UO2+2 +2.000Acetate- = UO2(Acetate)2 - log_k +5.20 #11RIC/GRI - delta_h -34.940 #kJ/mol -# Enthalpy of formation: -2025.960 kJ/mol - -analytic -92.12252E-2 00.00000E+0 18.25043E+2 00.00000E+0 00.00000E+0 - -+1.000UO2+2 +3.000Acetate- = UO2(Acetate)3- - log_k +7.03 #11RIC/GRI - delta_h -65.460 #kJ/mol -# Enthalpy of formation: -2542.491 kJ/mol - -analytic -44.38100E-1 00.00000E+0 34.19214E+2 00.00000E+0 00.00000E+0 - -+1.000UO2+2 +1.000Cit-3 = UO2(Cit)- - log_k +8.96 #05HUM/AND - -analytic 89.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000UO2+2 +1.000CO3-2 = UO2(CO3) - log_k +9.94 #03GUI/FAN - delta_h +5.000 #kJ/mol 92GRE/FUG -# Enthalpy of formation: -1689.230 kJ/mol - -analytic 10.81596E+0 00.00000E+0 -26.11682E+1 00.00000E+0 00.00000E+0 - -+1.000UO2+2 +2.000CO3-2 = UO2(CO3)2-2 - log_k +16.61 #03GUI/FAN - delta_h +18.500 #kJ/mol 92GRE/FUG -# Enthalpy of formation: -2350.960 kJ/mol - -analytic 19.85106E+0 00.00000E+0 -96.63223E+1 00.00000E+0 00.00000E+0 - -+1.000UO2+2 +3.000CO3-2 = UO2(CO3)3-4 - log_k +21.84 #03GUI/FAN - delta_h -39.200 #kJ/mol 03GUI/FAN -# Enthalpy of formation: -3083.890 kJ/mol - -analytic 14.97245E+0 00.00000E+0 20.47559E+2 00.00000E+0 00.00000E+0 - -+1.000UO2+ +3.000CO3-2 = UO2(CO3)3-5 - log_k +6.95 #03GUI/FAN - -analytic 69.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000UO2+2 +1.000Edta-4 = UO2(Edta)-2 - log_k +13.70 #05HUM/AND - -analytic 13.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000UO2+2 +2.000H+ +1.000AsO4-3 = UO2(H2AsO4)+ - log_k +21.96 #03GUI/FAN - -analytic 21.96000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000UO2+2 +4.000H+ +2.000AsO4-3 = UO2(H2AsO4)2 - log_k +41.53 #03GUI/FAN - -analytic 41.53000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000UO2+2 +1.000H+ +2.000H2(PO4)- = UO2(H2PO4)(H3PO4)+ - log_k +5.93 #92GRE/FUG - -analytic 59.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000UO2+2 +1.000H2(PO4)- = UO2(H2PO4)+ - log_k +3.26 #92GRE/FUG - delta_h -15.340 #kJ/mol -# Enthalpy of formation: -2336.940 kJ/mol - -analytic 57.25474E-2 00.00000E+0 80.12640E+1 00.00000E+0 00.00000E+0 - -+1.000UO2+2 +2.000H2(PO4)- = UO2(H2PO4)2 - log_k +4.92 #92GRE/FUG - delta_h -51.871 #kJ/mol -# Enthalpy of formation: -3676.070 kJ/mol - -analytic -41.67409E-1 00.00000E+0 27.09411E+2 00.00000E+0 00.00000E+0 - -+1.000UO2+2 +1.000H+ +1.000H2(PO4)- = UO2(H3PO4)+2 - log_k +2.90 #92GRE/FUG - -analytic 29.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000UO2+2 +1.000H+ +1.000AsO4-3 = UO2(HAsO4) - log_k +18.76 #03GUI/FAN - -analytic 18.76000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000UO2+2 +1.000H+ +1.000Cit-3 = UO2(HCit) - log_k +11.36 #05HUM/AND - -analytic 11.36000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000UO2+2 +1.000H+ +1.000Edta-4 = UO2(HEdta)- - log_k +19.61 #05HUM/AND - -analytic 19.61000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000UO2+2 +1.000HGlu- = UO2(HGlu)+ - log_k +2.59 #09ZHA/HEL - -analytic 25.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000UO2+2 +1.000HIsa- = UO2(HIsa)+ - log_k +3.70 #04RAO/GAR - -analytic 37.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000UO2+2 +2.000HIsa- = UO2(HIsa)2 - log_k +6.60 #04RAO/GAR - -analytic 66.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000UO2+2 +3.000HIsa- = UO2(HIsa)3- - log_k +8.50 #04RAO/GAR - -analytic 85.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000UO2+2 +1.000H+ +1.000Nta-3 = UO2(HNta) - log_k +14.50 #06DES/GIA - -analytic 14.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000UO2+2 -1.000H+ +1.000H2(PO4)- = UO2(HPO4) - log_k +0.03 #92GRE/FUG - delta_h +2.783 #kJ/mol -# Enthalpy of formation: -2318.816 kJ/mol - -analytic 51.75607E-2 00.00000E+0 -14.53662E+1 00.00000E+0 00.00000E+0 - -+1.000UO2+2 +2.000H+ +2.000SeO3-2 = UO2(HSeO3)2 - log_k +22.23 #20GRE/GAO - -analytic 22.23000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000UO2+2 -12.000H+ -12.000e- +2.000I- +6.000H2O = UO2(IO3)2 - log_k -219.54 #92GRE/FUG - -analytic -21.95400E+1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000UO2+2 +1.000NO3- = UO2(NO3)+ - log_k -0.19 #20GRE/GAO - delta_h +20.900 #kJ/mol 20GRE/GAO -# Enthalpy of formation: -1204.950 kJ/mol - -analytic 34.71523E-1 00.00000E+0 -10.91683E+2 00.00000E+0 00.00000E+0 - -+1.000UO2+2 +1.000Nta-3 = UO2(Nta)- - log_k +10.15 #06DES/GIA - -analytic 10.15000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000UO2+2 -1.000H+ +1.000HGlu- +1.000H2O = UO2(OH)(HGlu) - log_k +0.20 #09ZHA/HEL - -analytic 20.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000UO2+2 -1.000H+ +1.000Ox-2 +1.000H2O = UO2(OH)(Ox)- - log_k +0.63 #56GRI/PTI - -analytic 63.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000UO2+2 -1.000H+ +1.000H2O = UO2(OH)+ - log_k -5.25 #03GUI/FAN - delta_h +43.300 #kJ/mol 20GRE/GAO -# Enthalpy of formation: -1261.530 kJ/mol - -analytic 23.35834E-1 00.00000E+0 -22.61717E+2 00.00000E+0 00.00000E+0 - -+1.000UO2+2 -2.000H+ +2.000H2O = UO2(OH)2 - log_k -12.15 #03GUI/FAN - delta_h +76.821 #kJ/mol -# Enthalpy of formation: -1513.839 kJ/mol - -analytic 13.08461E-1 00.00000E+0 -40.12640E+2 00.00000E+0 00.00000E+0 - -+1.000UO2+2 -3.000H+ +3.000H2O = UO2(OH)3- - log_k -20.25 #03GUI/FAN - delta_h +113.757 #kJ/mol -# Enthalpy of formation: -1762.732 kJ/mol - -analytic -32.06291E-2 00.00000E+0 -59.41942E+2 00.00000E+0 00.00000E+0 - -+1.000UO2+2 -3.000H+ +2.000HIsa- +3.000H2O = UO2(OH)3(HIsa)2-3 - log_k -14.50 #19KOB/SAS - -analytic -14.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -+1.000UO2+2 -4.000H+ +4.000H2O = UO2(OH)4-2 - log_k -32.40 #03GUI/FAN - delta_h +164.152 #kJ/mol -# Enthalpy of formation: -1998.167 kJ/mol - -analytic -36.41804E-1 00.00000E+0 -85.74256E+2 00.00000E+0 00.00000E+0 - -+1.000UO2+2 +1.000Ox-2 = UO2(Ox) - log_k +7.13 #05HUM/AND - delta_h +25.360 #kJ/mol + -analytic 12.78788E+0 00E+0 -11.20412E+2 00E+0 00E+0 + +Sr+2 + Cit-3 = Sr(Cit)- + log_k 4.24 #95AKR/BOU + -analytic 42.4E-1 00E+0 00E+0 00E+0 00E+0 + +Sr+2 - H+ + 2 Cit-3 + H2O = Sr(Cit)2(OH)-5 + log_k -1.78 #95AKR/BOU + -analytic -17.8E-1 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + 2 Cit-3 = Sr(Cit)2-4 + log_k 4.84 #95AKR/BOU + -analytic 48.4E-1 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + CO3-2 = Sr(CO3) + log_k 2.81 #84BUS/PLU + delta_h 21.796 #kJ/mol +# Enthalpy of formation: -1204.335 kJ/mol + -analytic 66.28495E-1 00E+0 -11.38484E+2 00E+0 00E+0 + +Sr+2 + Edta-4 = Sr(Edta)-2 + log_k 10.3 #95AKR/BOU + -analytic 10.3E+0 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + 2 H+ + Cit-3 = Sr(H2Cit)+ + log_k 12.46 #95AKR/BOU + -analytic 12.46E+0 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + H2(PO4)- = Sr(H2PO4)+ + log_k 0.83 #97MAR/SMI; Uncertainty to include available data. + -analytic 83E-2 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + H+ + Cit-3 = Sr(HCit) + log_k 9 #95AKR/BOU + -analytic 90E-1 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + H+ + CO3-2 = Sr(HCO3)+ + log_k 11.51 #84BUS/PLUS + delta_h 10.597 #kJ/mol +# Enthalpy of formation: -1215.533 kJ/mol + -analytic 13.36651E+0 00E+0 -55.35199E+1 00E+0 00E+0 + +Sr+2 + H+ + Edta-4 = Sr(HEdta)- + log_k 14.7 #95AKR/BOU + -analytic 14.7E+0 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + H+ + Ox-2 = Sr(HOx)+ + log_k 5.8 #95AKR/BOU + -analytic 58E-1 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + 2 H+ + 2 Ox-2 = Sr(HOx)2 + log_k 10.8 #95AKR/BOU + -analytic 10.8E+0 00E+0 00E+0 00E+0 00E+0 + +Sr+2 - H+ + H2(PO4)- = Sr(HPO4) + log_k -4.7 #97MAR/SMI; Uncertainty to include available data. + -analytic -47E-1 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + IO3- = Sr(IO3)+ + log_k 0.33 #estimation NEA87 01/02/95 + -analytic 33E-2 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + 2 IO3- = Sr(IO3)2 + log_k -0.55 #estimation NEA87 01/02/95 + -analytic -55E-2 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + NH3 = Sr(NH3)+2 + log_k -0.55 #estimation NEA87 08/02/95 + -analytic -55E-2 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + NO3- = Sr(NO3)+ + log_k 0.6 #96FAL/REA + -analytic 60E-2 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + 2 NO3- = Sr(NO3)2 + log_k 0.31 #96FAL/REA + -analytic 31E-2 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + Nta-3 = Sr(Nta)- + log_k 6.25 #95AKR/BOU + -analytic 62.5E-1 00E+0 00E+0 00E+0 00E+0 + +Sr+2 - H+ + H2O = Sr(OH)+ + log_k -13.29 #76BAE/MES + delta_h 82.608 #kJ/mol +# Enthalpy of formation: -754.122 kJ/mol + -analytic 11.823E-1 00E+0 -43.14916E+2 00E+0 00E+0 + +Sr+2 + Ox-2 = Sr(Ox) + log_k 2.54 #95AKR/BOU + -analytic 25.4E-1 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + 2 Ox-2 = Sr(Ox)2-2 + log_k 3 #95AKR/BOU + -analytic 30E-1 00E+0 00E+0 00E+0 00E+0 + +Sr+2 - 2 H+ + H2(PO4)- = Sr(PO4)- + log_k -13.56 #96BOU1 + -analytic -13.56E+0 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + Pyrophos-4 = Sr(Pyrophos)-2 + log_k 5.4 #76SMI/MAR + -analytic 54E-1 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + S2O3-2 = Sr(S2O3) + log_k 2.04 #76SMI/MAR + -analytic 20.4E-1 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + SO4-2 = Sr(SO4) + log_k 2.3 #06BLA/IGN + delta_h 7.029 #kJ/mol 06BLA/IGN +# Enthalpy of formation: -1453.211 kJ/mol + -analytic 35.31428E-1 00E+0 -36.71502E+1 00E+0 00E+0 + +2 Sr+2 - H+ + Cit-3 + H2O = Sr2(Cit)(OH) + log_k 0.38 #95AKR/BOU + -analytic 38E-2 00E+0 00E+0 00E+0 00E+0 + +2 Sr+2 + UO2+2 + 3 CO3-2 = Sr2UO2(CO3)3 + log_k 29.7 #20GRE/GAO + -analytic 29.7E+0 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + B(OH)4- = SrB(OH)4+ + log_k 1.55 #80BAS + -analytic 15.5E-1 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + Cl- = SrCl+ + log_k 0.23 #96BOU1 + delta_h 4.926 #kJ/mol +# Enthalpy of formation: -713.054 kJ/mol + -analytic 10.92998E-1 00E+0 -25.73029E+1 00E+0 00E+0 + +Sr+2 + F- = SrF+ + log_k 0.3 #96BOU + delta_h 16.74 #kJ/mol 96BOU +# Enthalpy of formation: -869.510 kJ/mol + -analytic 32.32722E-1 00E+0 -87.43911E+1 00E+0 00E+0 + +Sr+2 + 2 F- = SrF2 + log_k 2.02 #96FAL/REA + -analytic 20.2E-1 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + I- = SrI+ + log_k 0.14 #estimation NEA87 01/02/95 + -analytic 14E-2 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + 2 I- = SrI2 + log_k -0.04 #estimation NEA87 01/02/95 + -analytic -40E-3 00E+0 00E+0 00E+0 00E+0 + +Sr+2 + UO2+2 + 3 CO3-2 = SrUO2(CO3)3-2 + log_k 25.9 #20GRE/GAO + -analytic 25.9E+0 00E+0 00E+0 00E+0 00E+0 + +2 TcO(OH)2 + 2 H+ - 2 H2O = Tc2O2(OH)2+2 + log_k 12.99 #20GRE/GAO + -analytic 12.99E+0 00E+0 00E+0 00E+0 00E+0 + +TcO(OH)2 + 2 H+ + CO3-2 - H2O = TcCO3(OH)2 + log_k 19.25 #99RAR/RAN + -analytic 19.25E+0 00E+0 00E+0 00E+0 00E+0 + +TcO(OH)2 + H+ + CO3-2 = TcCO3(OH)3- + log_k 10.95 #99RAR/RAN + -analytic 10.95E+0 00E+0 00E+0 00E+0 00E+0 + +TcO(OH)2 + H+ - H2O + Acetate- = TcO(OH)(Acetate) + log_k 5.55 #11RIC/GRI + -analytic 55.5E-1 00E+0 00E+0 00E+0 00E+0 + +TcO(OH)2 + H+ + Nta-3 - H2O = TcO(OH)(Nta)-2 + log_k 13.3 #95AKR/BOU + -analytic 13.3E+0 00E+0 00E+0 00E+0 00E+0 + +TcO(OH)2 + H+ + 2 Nta-3 - H2O = TcO(OH)(Nta)2-5 + log_k 11.7 #95AKR/BOU + -analytic 11.7E+0 00E+0 00E+0 00E+0 00E+0 + +TcO(OH)2 + Cit-3 = TcO(OH)2Cit-3 + log_k 2.8 #13WAL/KAR + -analytic 28E-1 00E+0 00E+0 00E+0 00E+0 + +TcO(OH)2 - H+ + H2O = TcO(OH)3- + log_k -10.92 #20GRE/GAO + delta_h 39.03 #kJ/mol 97NGU/LAN +# Enthalpy of formation: -996.043 kJ/mol + -analytic -40.82238E-1 00E+0 -20.38679E+2 00E+0 00E+0 + +TcO(OH)2 + 2 H+ + Ox-2 - 2 H2O = TcO(Ox) + log_k 9.8 #06XIA/HES + -analytic 98E-1 00E+0 00E+0 00E+0 00E+0 + +TcO(OH)2 + 2 H+ + 2 Ox-2 - 2 H2O = TcO(Ox)2-2 + log_k 13.66 #06XIA/HES + -analytic 13.66E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + Acetate- = Th(Acetate)+3 + log_k 5.24 #11RIC/GRI + -analytic 52.4E-1 00E+0 00E+0 00E+0 00E+0 + +Th+4 + 2 Acetate- = Th(Acetate)2+2 + log_k 9.44 #11RIC/GRI + -analytic 94.4E-1 00E+0 00E+0 00E+0 00E+0 + +Th+4 + 3 Acetate- = Th(Acetate)3+ + log_k 12.56 #11RIC/GRI + -analytic 12.56E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + 4 Acetate- = Th(Acetate)4 + log_k 14.38 #11RIC/GRI + -analytic 14.38E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + 5 Acetate- = Th(Acetate)5- + log_k 15.37 #11RIC/GRI + -analytic 15.37E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + Cit-3 = Th(Cit)+ + log_k 14.13 #87RAY/DUF + -analytic 14.13E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + 2 Cit-3 = Th(Cit)2-2 + log_k 24.29 #87RAY/DUF + -analytic 24.29E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + 5 CO3-2 = Th(CO3)5-6 + log_k 31 #09RAN/FUG + -analytic 31E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + Edta-4 = Th(Edta) + log_k 26.95 #95AKR/BOU + -analytic 26.95E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + H2(PO4)- = Th(H2PO4)+3 + log_k 5.59 #09RAN/FUG + -analytic 55.9E-1 00E+0 00E+0 00E+0 00E+0 + +Th+4 + 2 H2(PO4)- = Th(H2PO4)2+2 + log_k 10.48 #09RAN/FUG + -analytic 10.48E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + H+ + 2 H2(PO4)- = Th(H3PO4)(H2PO4)+3 + log_k 9.7 #09RAN/FUG + -analytic 97E-1 00E+0 00E+0 00E+0 00E+0 + +Th+4 + H+ + H2(PO4)- = Th(H3PO4)+4 + log_k 4.03 #09RAN/FUG + -analytic 40.3E-1 00E+0 00E+0 00E+0 00E+0 + +Th+4 + H+ + Edta-4 = Th(HEdta)+ + log_k 28.7 #95AKR/BOU + -analytic 28.7E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + H+ + Ox-2 = Th(HOx)+3 + log_k 11 #95AKR/BOU + -analytic 11E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + 2 H+ + 2 Ox-2 = Th(HOx)2+2 + log_k 18.13 #95AKR/BOU + -analytic 18.13E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + 4 H+ + 4 Ox-2 = Th(HOx)4 + log_k 24.3 #95AKR/BOU + -analytic 24.3E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + Malonate-2 = Th(Malonate)+2 + log_k 9.32 #13GRI/CAM + -analytic 93.2E-1 00E+0 00E+0 00E+0 00E+0 + +Th+4 + 2 Malonate-2 = Th(Malonate)2 + log_k 16.07 #13GRI/CAM + -analytic 16.07E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + 3 Malonate-2 = Th(Malonate)3-2 + log_k 19.63 #13GRI/CAM + -analytic 19.63E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + NO3- = Th(NO3)+3 + log_k 1.3 #09RAN/FUG + -analytic 13E-1 00E+0 00E+0 00E+0 00E+0 + +Th+4 + 2 NO3- = Th(NO3)2+2 + log_k 2.3 #09RAN/FUG + -analytic 23E-1 00E+0 00E+0 00E+0 00E+0 + +Th+4 + Nta-3 = Th(Nta)+ + log_k 19.73 #16BON/AUP + -analytic 19.73E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 - H+ + 4 CO3-2 + H2O = Th(OH)(CO3)4-5 + log_k 21.6 #09RAN/FUG + -analytic 21.6E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 - H+ + Edta-4 + H2O = Th(OH)(Edta)- + log_k 19.5 #95AKR/BOU + -analytic 19.5E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 - H+ + H2O = Th(OH)+3 + log_k -2.5 #09RAN/FUG + delta_h 44.2 #kJ/mol 09RAN/FUG +# Enthalpy of formation: -1010.330 kJ/mol + -analytic 52.43508E-1 00E+0 -23.08727E+2 00E+0 00E+0 + +Th+4 - 2 H+ + CO3-2 + 2 H2O = Th(OH)2(CO3) + log_k 2.5 #09RAN/FUG + -analytic 25E-1 00E+0 00E+0 00E+0 00E+0 + +Th+4 - 2 H+ + 2 CO3-2 + 2 H2O = Th(OH)2(CO3)2-2 + log_k 8.8 #09RAN/FUG + -analytic 88E-1 00E+0 00E+0 00E+0 00E+0 + +Th+4 - 2 H+ + 2 H2O = Th(OH)2+2 + log_k -6.2 #09RAN/FUG + delta_h 85.7 #kJ/mol 09RAN/FUG +# Enthalpy of formation: -1254.660 kJ/mol + -analytic 88.13996E-1 00E+0 -44.76423E+2 00E+0 00E+0 + +Th+4 - 2 H+ + Edta-4 + 2 H2O = Th(OH)2Edta-2 + log_k 11.5 #03XIA/FEL + -analytic 11.5E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 - 3 H+ + CO3-2 + 3 H2O = Th(OH)3(CO3)- + log_k -3.7 #09RAN/FUG + -analytic -37E-1 00E+0 00E+0 00E+0 00E+0 + +Th+4 - 3 H+ + 2 HGlu- + 3 H2O = Th(OH)3(HGlu)2- + log_k -4.9 #Analogy with An(IV)-ISA + -analytic -49E-1 00E+0 00E+0 00E+0 00E+0 + +Th+4 - 3 H+ + 2 HIsa- + 3 H2O = Th(OH)3(HIsa)2- + log_k -4.9 #09RAI/YUI + -analytic -49E-1 00E+0 00E+0 00E+0 00E+0 + +Th+4 - 3 H+ + 3 H2O = Th(OH)3+ + log_k -11 #10GRI/RIB + delta_h 125.623 #kJ/mol +# Enthalpy of formation: -1500.566 kJ/mol + -analytic 11.0082E+0 00E+0 -65.61746E+2 00E+0 00E+0 + +Th+4 - 3 H+ + Edta-4 + 3 H2O = Th(OH)3Edta-3 + log_k -4 #03XIA/FEL + -analytic -40E-1 00E+0 00E+0 00E+0 00E+0 + +Th+4 - 4 H+ + 4 H2O = Th(OH)4 + log_k -17.4 #09RAN/FUG + delta_h 152.688 #kJ/mol +# Enthalpy of formation: -1759.331 kJ/mol + -analytic 93.49789E-1 00E+0 -79.7545E+2 00E+0 00E+0 + +Th+4 - 4 H+ + CO3-2 + 4 H2O = Th(OH)4(CO3)-2 + log_k -15.6 #09RAN/FUG + -analytic -15.6E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 - 4 H+ + HGlu- + 4 H2O = Th(OH)4(HGlu)- + log_k -14.7 #Analogy with An(IV)-ISA + -analytic -14.7E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 - 4 H+ + 2 HGlu- + 4 H2O = Th(OH)4(HGlu)2-2 + log_k -12.5 #Analogy with An(IV)-ISA + -analytic -12.5E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 - 4 H+ + HIsa- + 4 H2O = Th(OH)4(HIsa)- + log_k -14.7 #Reevaluated from 09RAI/YUI + -analytic -14.7E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 - 4 H+ + 2 HIsa- + 4 H2O = Th(OH)4(HIsa)2-2 + log_k -12.5 #Reevaluated from 09RAI/YUI + -analytic -12.5E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + Ox-2 = Th(Ox)+2 + log_k 9.7 #08SAS/TAK; 09KOB/SAS + -analytic 97E-1 00E+0 00E+0 00E+0 00E+0 + +Th+4 + 2 Ox-2 = Th(Ox)2 + log_k 16 #08SAS/TAK; 09KOB/SAS + -analytic 16E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + 3 Ox-2 = Th(Ox)3-2 + log_k 22.2 #08SAS/TAK; 09KOB/SAS + -analytic 22.2E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + SO4-2 = Th(SO4)+2 + log_k 6.17 #09RAN/FUG + delta_h 20.92 #kJ/mol 09RAN/FUG +# Enthalpy of formation: -1657.120 kJ/mol + -analytic 98.35027E-1 00E+0 -10.92728E+2 00E+0 00E+0 + +Th+4 + 2 SO4-2 = Th(SO4)2 + log_k 9.69 #09RAN/FUG + delta_h 40.38 #kJ/mol 09RAN/FUG +# Enthalpy of formation: -2547.000 kJ/mol + -analytic 16.76427E+0 00E+0 -21.09194E+2 00E+0 00E+0 + +Th+4 + 3 SO4-2 = Th(SO4)3-2 + log_k 10.75 #09RAN/FUG + -analytic 10.75E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + Succinat-2 = Th(Succinat)+2 + log_k 8.49 #13GRI/CAM + -analytic 84.9E-1 00E+0 00E+0 00E+0 00E+0 + +Th+4 + 2 Succinat-2 = Th(Succinat)2 + log_k 12.92 #13GRI/CAM + -analytic 12.92E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + 3 Succinat-2 = Th(Succinat)3-2 + log_k 16.62 #13GRI/CAM + -analytic 16.62E+0 00E+0 00E+0 00E+0 00E+0 + +2 Th+4 - 2 H+ + 2 H2O = Th2(OH)2+6 + log_k -5.9 #09RAN/FUG + delta_h 58.3 #kJ/mol 09RAN/FUG +# Enthalpy of formation: -2050.760 kJ/mol + -analytic 43.13722E-1 00E+0 -30.45221E+2 00E+0 00E+0 + +2 Th+4 - 3 H+ + 3 H2O = Th2(OH)3+5 + log_k -6.8 #09RAN/FUG + -analytic -68E-1 00E+0 00E+0 00E+0 00E+0 + +4 Th+4 - 12 H+ + 12 H2O = Th4(OH)12+4 + log_k -26.6 #09RAN/FUG + -analytic -26.6E+0 00E+0 00E+0 00E+0 00E+0 + +4 Th+4 - 8 H+ + 8 H2O = Th4(OH)8+8 + log_k -20.4 #09RAN/FUG + delta_h 243 #kJ/mol 09RAN/FUG +# Enthalpy of formation: -5118.440 kJ/mol + -analytic 22.17177E+0 00E+0 -12.69277E+3 00E+0 00E+0 + +6 Th+4 - 14 H+ + 14 H2O = Th6(OH)14+10 + log_k -36.8 #09RAN/FUG + -analytic -36.8E+0 00E+0 00E+0 00E+0 00E+0 + +6 Th+4 - 15 H+ + 15 H2O = Th6(OH)15+9 + log_k -36.8 #09RAN/FUG + delta_h 472.8 #kJ/mol 09RAN/FUG +# Enthalpy of formation: -8426.850 kJ/mol + -analytic 46.031E+0 00E+0 -24.69606E+3 00E+0 00E+0 + +Th+4 + Cl- = ThCl+3 + log_k 1.7 #09RAN/FUG + -analytic 17E-1 00E+0 00E+0 00E+0 00E+0 + +Th+4 + F- = ThF+3 + log_k 8.87 #09RAN/FUG + delta_h -0.4 #kJ/mol 09RAN/FUG +# Enthalpy of formation: -1104.450 kJ/mol + -analytic 87.99923E-1 00E+0 20.89346E+0 00E+0 00E+0 + +Th+4 + 2 F- = ThF2+2 + log_k 15.63 #09RAN/FUG + delta_h -3.3 #kJ/mol 09RAN/FUG +# Enthalpy of formation: -1442.700 kJ/mol + -analytic 15.05186E+0 00E+0 17.2371E+1 00E+0 00E+0 + +Th+4 + 3 F- = ThF3+ + log_k 20.67 #09RAN/FUG + -analytic 20.67E+0 00E+0 00E+0 00E+0 00E+0 + +Th+4 + 4 F- = ThF4 + log_k 25.58 #09RAN/FUG + -analytic 25.58E+0 00E+0 00E+0 00E+0 00E+0 + +U+4 + Acetate- = U(Acetate)+3 + log_k 5.64 #12GRI/GAR2 + -analytic 56.4E-1 00E+0 00E+0 00E+0 00E+0 + +U+4 + 2 Acetate- = U(Acetate)2+2 + log_k 9.81 #12GRI/GAR2 + -analytic 98.1E-1 00E+0 00E+0 00E+0 00E+0 + +U+4 + 4 CO3-2 = U(CO3)4-4 + log_k 35.12 #03GUI/FAN + -analytic 35.12E+0 00E+0 00E+0 00E+0 00E+0 + +U+4 + 5 CO3-2 = U(CO3)5-6 + log_k 34 #03GUI/FAN + delta_h -20 #kJ/mol 03GUI/FAN +# Enthalpy of formation: -3987.350 kJ/mol + -analytic 30.49615E+0 00E+0 10.44673E+2 00E+0 00E+0 + +U+4 + Edta-4 = U(Edta) + log_k 29.5 #05HUM/AND + -analytic 29.5E+0 00E+0 00E+0 00E+0 00E+0 + +U+4 + NO3- = U(NO3)+3 + log_k 1.47 #92GRE/FUG + -analytic 14.7E-1 00E+0 00E+0 00E+0 00E+0 + +U+4 + 2 NO3- = U(NO3)2+2 + log_k 2.3 #92GRE/FUG + -analytic 23E-1 00E+0 00E+0 00E+0 00E+0 + +U+4 + Nta-3 = U(Nta)+ + log_k 20 #95AKR/BOU + -analytic 20E+0 00E+0 00E+0 00E+0 00E+0 + +U+4 - H+ + Edta-4 + H2O = U(OH)(Edta)- + log_k 22.7 #23ROD/COL + -analytic 22.7E+0 00E+0 00E+0 00E+0 00E+0 + +U+4 - H+ + H2O = U(OH)+3 + log_k -0.54 #20GRE/GAO + delta_h 46.91 #kJ/mol +# Enthalpy of formation: -830.119 kJ/mol + -analytic 76.78279E-1 00E+0 -24.5028E+2 00E+0 00E+0 + +U+4 - 2 H+ + 2 CO3-2 + 2 H2O = U(OH)2(CO3)2-2 + log_k 14.36 #98RAI/HES + -analytic 14.36E+0 00E+0 00E+0 00E+0 00E+0 + +U+4 - 2 H+ + Edta-4 + 2 H2O = U(OH)2(Edta)-2 + log_k 16.68 #23ROD/COL + -analytic 16.68E+0 00E+0 00E+0 00E+0 00E+0 + +U+4 - 2 H+ + 2 H2O = U(OH)2+2 + log_k -1.9 #20GRE/GAO + delta_h 59.014 #kJ/mol +# Enthalpy of formation: -1103.845 kJ/mol + -analytic 84.38809E-1 00E+0 -30.82516E+2 00E+0 00E+0 + +U+4 - 3 H+ + Edta-4 + 3 H2O = U(OH)3(Edta)-3 + log_k 7.06 #23ROD/COL + -analytic 70.6E-1 00E+0 00E+0 00E+0 00E+0 + +U+4 - 3 H+ + 3 H2O = U(OH)3+ + log_k -5.2 #20GRE/GAO + delta_h 89.407 #kJ/mol +# Enthalpy of formation: -1359.281 kJ/mol + -analytic 10.46343E+0 00E+0 -46.70053E+2 00E+0 00E+0 + +U+4 - 4 H+ + 4 H2O = U(OH)4 + log_k -10 #03GUI/FAN + delta_h 109.87 #kJ/mol +# Enthalpy of formation: -1624.649 kJ/mol + -analytic 92.48398E-1 00E+0 -57.3891E+2 00E+0 00E+0 + +U+4 - 4 H+ + HGlu- + 4 H2O = U(OH)4(HGlu)- + log_k -7.6 #Analogy with An(IV)-ISA + -analytic -76E-1 00E+0 00E+0 00E+0 00E+0 + +U+4 - 4 H+ + 2 HGlu- + 4 H2O = U(OH)4(HGlu)2-2 + log_k -5.4 #Analogy with An(IV)-ISA + -analytic -54E-1 00E+0 00E+0 00E+0 00E+0 + +U+4 - 4 H+ + HIsa- + 4 H2O = U(OH)4(HIsa)- + log_k -7.6 #19KOB/SAS + -analytic -76E-1 00E+0 00E+0 00E+0 00E+0 + +U+4 - 4 H+ + 2 HIsa- + 4 H2O = U(OH)4(HIsa)2-2 + log_k -5.4 #19KOB/SAS + -analytic -54E-1 00E+0 00E+0 00E+0 00E+0 + +U+4 + 2 Ox-2 = U(Ox)2 + log_k 18.63 #12GRI/GAR2 + -analytic 18.63E+0 00E+0 00E+0 00E+0 00E+0 + +U+4 + 3 Ox-2 = U(Ox)3-2 + log_k 24.19 #12GRI/GAR2 + -analytic 24.19E+0 00E+0 00E+0 00E+0 00E+0 + +U+4 + SO4-2 = U(SO4)+2 + log_k 6.58 #92GRE/FUG + delta_h 8 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -1492.540 kJ/mol + -analytic 79.8154E-1 00E+0 -41.78691E+1 00E+0 00E+0 + +U+4 + 2 SO4-2 = U(SO4)2 + log_k 10.51 #92GRE/FUG + delta_h 32.7 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -2377.180 kJ/mol + -analytic 16.23879E+0 00E+0 -17.0804E+2 00E+0 00E+0 + +U+4 + Br- = UBr+3 + log_k 1.46 #92GRE/FUG + -analytic 14.6E-1 00E+0 00E+0 00E+0 00E+0 + +U+4 + Cl- = UCl+3 + log_k 1.72 #92GRE/FUG + delta_h -19 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -777.280 kJ/mol + -analytic -16.08657E-1 00E+0 99.24391E+1 00E+0 00E+0 + +U+4 + F- = UF+3 + log_k 9.42 #03GUI/FAN + delta_h -5.6 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -932.150 kJ/mol + -analytic 84.38922E-1 00E+0 29.25084E+1 00E+0 00E+0 + +U+4 + 2 F- = UF2+2 + log_k 16.56 #03GUI/FAN + delta_h -3.5 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -1265.400 kJ/mol + -analytic 15.94683E+0 00E+0 18.28177E+1 00E+0 00E+0 + +U+4 + 3 F- = UF3+ + log_k 21.89 #03GUI/FAN + delta_h 0.5 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -1596.750 kJ/mol + -analytic 21.9776E+0 00E+0 -26.11682E+0 00E+0 00E+0 + +U+4 + 4 F- = UF4 + log_k 26.34 #03GUI/FAN + delta_h -8.43 #kJ/mol +# Enthalpy of formation: -1941.028 kJ/mol + -analytic 24.86313E+0 00E+0 44.03296E+1 00E+0 00E+0 + +U+4 + 5 F- = UF5- + log_k 27.73 #03GUI/FAN + delta_h -11.636 #kJ/mol +# Enthalpy of formation: -2279.584 kJ/mol + -analytic 25.69146E+0 00E+0 60.77906E+1 00E+0 00E+0 + +U+4 + 6 F- = UF6-2 + log_k 29.8 #03GUI/FAN + -analytic 29.8E+0 00E+0 00E+0 00E+0 00E+0 + +U+4 + I- = UI+3 + log_k 1.25 #92GRE/FUG + -analytic 12.5E-1 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + Acetate- = UO2(Acetate)+ + log_k 3.02 #11RIC/GRI + delta_h -15.894 #kJ/mol +# Enthalpy of formation: -1520.904 kJ/mol + -analytic 23.54907E-2 00E+0 83.02014E+1 00E+0 00E+0 + +UO2+2 + 2 Acetate- = UO2(Acetate)2 + log_k 5.2 #11RIC/GRI + delta_h -34.94 #kJ/mol +# Enthalpy of formation: -2025.960 kJ/mol + -analytic -92.12252E-2 00E+0 18.25043E+2 00E+0 00E+0 + +UO2+2 + 3 Acetate- = UO2(Acetate)3- + log_k 7.03 #11RIC/GRI + delta_h -65.46 #kJ/mol +# Enthalpy of formation: -2542.491 kJ/mol + -analytic -44.381E-1 00E+0 34.19214E+2 00E+0 00E+0 + +UO2+2 + Cit-3 = UO2(Cit)- + log_k 8.96 #05HUM/AND + -analytic 89.6E-1 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + CO3-2 = UO2(CO3) + log_k 9.94 #03GUI/FAN + delta_h 5 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -1689.230 kJ/mol + -analytic 10.81596E+0 00E+0 -26.11682E+1 00E+0 00E+0 + +UO2+2 + 2 CO3-2 = UO2(CO3)2-2 + log_k 16.61 #03GUI/FAN + delta_h 18.5 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -2350.960 kJ/mol + -analytic 19.85106E+0 00E+0 -96.63223E+1 00E+0 00E+0 + +UO2+2 + 3 CO3-2 = UO2(CO3)3-4 + log_k 21.84 #03GUI/FAN + delta_h -39.2 #kJ/mol 03GUI/FAN +# Enthalpy of formation: -3083.890 kJ/mol + -analytic 14.97245E+0 00E+0 20.47559E+2 00E+0 00E+0 + +UO2+ + 3 CO3-2 = UO2(CO3)3-5 + log_k 6.95 #03GUI/FAN + -analytic 69.5E-1 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + Edta-4 = UO2(Edta)-2 + log_k 13.7 #05HUM/AND + -analytic 13.7E+0 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + 2 H+ + AsO4-3 = UO2(H2AsO4)+ + log_k 21.96 #03GUI/FAN + -analytic 21.96E+0 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + 4 H+ + 2 AsO4-3 = UO2(H2AsO4)2 + log_k 41.53 #03GUI/FAN + -analytic 41.53E+0 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + H+ + 2 H2(PO4)- = UO2(H2PO4)(H3PO4)+ + log_k 5.93 #92GRE/FUG + -analytic 59.3E-1 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + H2(PO4)- = UO2(H2PO4)+ + log_k 3.26 #92GRE/FUG + delta_h -15.34 #kJ/mol +# Enthalpy of formation: -2336.940 kJ/mol + -analytic 57.25474E-2 00E+0 80.1264E+1 00E+0 00E+0 + +UO2+2 + 2 H2(PO4)- = UO2(H2PO4)2 + log_k 4.92 #92GRE/FUG + delta_h -51.871 #kJ/mol +# Enthalpy of formation: -3676.070 kJ/mol + -analytic -41.67409E-1 00E+0 27.09411E+2 00E+0 00E+0 + +UO2+2 + H+ + H2(PO4)- = UO2(H3PO4)+2 + log_k 2.9 #92GRE/FUG + -analytic 29E-1 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + H+ + AsO4-3 = UO2(HAsO4) + log_k 18.76 #03GUI/FAN + -analytic 18.76E+0 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + H+ + Cit-3 = UO2(HCit) + log_k 11.36 #05HUM/AND + -analytic 11.36E+0 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + H+ + Edta-4 = UO2(HEdta)- + log_k 19.61 #05HUM/AND + -analytic 19.61E+0 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + HGlu- = UO2(HGlu)+ + log_k 2.59 #09ZHA/HEL + -analytic 25.9E-1 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + HIsa- = UO2(HIsa)+ + log_k 3.7 #04RAO/GAR + -analytic 37E-1 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + 2 HIsa- = UO2(HIsa)2 + log_k 6.6 #04RAO/GAR + -analytic 66E-1 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + 3 HIsa- = UO2(HIsa)3- + log_k 8.5 #04RAO/GAR + -analytic 85E-1 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + H+ + Nta-3 = UO2(HNta) + log_k 14.5 #06DES/GIA + -analytic 14.5E+0 00E+0 00E+0 00E+0 00E+0 + +UO2+2 - H+ + H2(PO4)- = UO2(HPO4) + log_k 0.03 #92GRE/FUG + delta_h 2.783 #kJ/mol +# Enthalpy of formation: -2318.816 kJ/mol + -analytic 51.75607E-2 00E+0 -14.53662E+1 00E+0 00E+0 + +UO2+2 + 2 H+ + 2 SeO3-2 = UO2(HSeO3)2 + log_k 22.23 #20GRE/GAO + -analytic 22.23E+0 00E+0 00E+0 00E+0 00E+0 + +UO2+2 - 12 H+ - 12 e- + 2 I- + 6 H2O = UO2(IO3)2 + log_k -219.54 #92GRE/FUG + -analytic -21.954E+1 00E+0 00E+0 00E+0 00E+0 + +UO2+2 + NO3- = UO2(NO3)+ + log_k -0.19 #20GRE/GAO + delta_h 20.9 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -1204.950 kJ/mol + -analytic 34.71523E-1 00E+0 -10.91683E+2 00E+0 00E+0 + +UO2+2 + Nta-3 = UO2(Nta)- + log_k 10.15 #06DES/GIA + -analytic 10.15E+0 00E+0 00E+0 00E+0 00E+0 + +UO2+2 - H+ + HGlu- + H2O = UO2(OH)(HGlu) + log_k 0.2 #09ZHA/HEL + -analytic 20E-2 00E+0 00E+0 00E+0 00E+0 + +UO2+2 - H+ + Ox-2 + H2O = UO2(OH)(Ox)- + log_k 0.63 #56GRI/PTI + -analytic 63E-2 00E+0 00E+0 00E+0 00E+0 + +UO2+2 - H+ + H2O = UO2(OH)+ + log_k -5.25 #03GUI/FAN + delta_h 43.3 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -1261.530 kJ/mol + -analytic 23.35834E-1 00E+0 -22.61717E+2 00E+0 00E+0 + +UO2+2 - 2 H+ + 2 H2O = UO2(OH)2 + log_k -12.15 #03GUI/FAN + delta_h 76.821 #kJ/mol +# Enthalpy of formation: -1513.839 kJ/mol + -analytic 13.08461E-1 00E+0 -40.1264E+2 00E+0 00E+0 + +UO2+2 - 3 H+ + 3 H2O = UO2(OH)3- + log_k -20.25 #03GUI/FAN + delta_h 113.757 #kJ/mol +# Enthalpy of formation: -1762.732 kJ/mol + -analytic -32.06291E-2 00E+0 -59.41942E+2 00E+0 00E+0 + +UO2+2 - 3 H+ + 2 HIsa- + 3 H2O = UO2(OH)3(HIsa)2-3 + log_k -14.5 #19KOB/SAS + -analytic -14.5E+0 00E+0 00E+0 00E+0 00E+0 + +UO2+2 - 4 H+ + 4 H2O = UO2(OH)4-2 + log_k -32.4 #03GUI/FAN + delta_h 164.152 #kJ/mol +# Enthalpy of formation: -1998.167 kJ/mol + -analytic -36.41804E-1 00E+0 -85.74256E+2 00E+0 00E+0 + +UO2+2 + Ox-2 = UO2(Ox) + log_k 7.13 #05HUM/AND + delta_h 25.36 #kJ/mol # Enthalpy of formation: -1824.300 kJ/mol 05HUM/AND - -analytic 11.57288E+0 00.00000E+0 -13.24645E+2 00.00000E+0 00.00000E+0 + -analytic 11.57288E+0 00E+0 -13.24645E+2 00E+0 00E+0 -+1.000UO2+2 +2.000Ox-2 = UO2(Ox)2-2 - log_k +11.65 #05HUM/AND - -analytic 11.65000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +UO2+2 + 2 Ox-2 = UO2(Ox)2-2 + log_k 11.65 #05HUM/AND + -analytic 11.65E+0 00E+0 00E+0 00E+0 00E+0 -+1.000UO2+2 +3.000Ox-2 = UO2(Ox)3-4 - log_k +13.80 #05HUM/AND - -analytic 13.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +UO2+2 + 3 Ox-2 = UO2(Ox)3-4 + log_k 13.8 #05HUM/AND + -analytic 13.8E+0 00E+0 00E+0 00E+0 00E+0 -+1.000UO2+2 +1.000Phthalat-2 = UO2(Phthalat) - log_k +5.56 #11GRI/COL2 - -analytic 55.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +UO2+2 + Phthalat-2 = UO2(Phthalat) + log_k 5.56 #11GRI/COL2 + -analytic 55.6E-1 00E+0 00E+0 00E+0 00E+0 -+1.000UO2+2 -2.000H+ +1.000H2(PO4)- = UO2(PO4)- - log_k -8.55 #20GRE/GAO - -analytic -85.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +UO2+2 - 2 H+ + H2(PO4)- = UO2(PO4)- + log_k -8.55 #20GRE/GAO + -analytic -85.5E-1 00E+0 00E+0 00E+0 00E+0 -+1.000UO2+2 +1.000S2O3-2 = UO2(S2O3) - log_k +2.80 #92GRE/FUG - -analytic 28.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +UO2+2 + S2O3-2 = UO2(S2O3) + log_k 2.8 #92GRE/FUG + -analytic 28E-1 00E+0 00E+0 00E+0 00E+0 -+1.000UO2+2 +1.000SeO4-2 = UO2(SeO4) - log_k +2.93 #20GRE/GAO - delta_h +20.000 #kJ/mol 20GRE/GAO -# Enthalpy of formation: -1602.500 kJ/mol - -analytic 64.33850E-1 00.00000E+0 -10.44673E+2 00.00000E+0 00.00000E+0 +UO2+2 + SeO4-2 = UO2(SeO4) + log_k 2.93 #20GRE/GAO + delta_h 20 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -1602.500 kJ/mol + -analytic 64.3385E-1 00E+0 -10.44673E+2 00E+0 00E+0 -+1.000UO2+2 +2.000SeO4-2 = UO2(SeO4)2-2 - log_k +4.03 #20GRE/GAO - delta_h +31.000 #kJ/mol 20GRE/GAO -# Enthalpy of formation: -2195.000 kJ/mol - -analytic 94.60967E-1 00.00000E+0 -16.19243E+2 00.00000E+0 00.00000E+0 +UO2+2 + 2 SeO4-2 = UO2(SeO4)2-2 + log_k 4.03 #20GRE/GAO + delta_h 31 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -2195.000 kJ/mol + -analytic 94.60967E-1 00E+0 -16.19243E+2 00E+0 00E+0 -+1.000UO2+2 +1.000SO3-2 = UO2(SO3) - log_k +6.60 #92GRE/FUG - -analytic 66.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +UO2+2 + SO3-2 = UO2(SO3) + log_k 6.6 #92GRE/FUG + -analytic 66E-1 00E+0 00E+0 00E+0 00E+0 -+1.000UO2+2 +1.000SO4-2 = UO2(SO4) - log_k +3.15 #20GRE/GAO - delta_h +19.500 #kJ/mol 03GUI/FAN -# Enthalpy of formation: -1908.840 kJ/mol - -analytic 65.66253E-1 00.00000E+0 -10.18556E+2 00.00000E+0 00.00000E+0 +UO2+2 + SO4-2 = UO2(SO4) + log_k 3.15 #20GRE/GAO + delta_h 19.5 #kJ/mol 03GUI/FAN +# Enthalpy of formation: -1908.840 kJ/mol + -analytic 65.66253E-1 00E+0 -10.18556E+2 00E+0 00E+0 -+1.000UO2+2 +2.000SO4-2 = UO2(SO4)2-2 - log_k +4.14 #20GRE/GAO - delta_h +35.100 #kJ/mol 03GUI/FAN -# Enthalpy of formation: -2802.580 kJ/mol - -analytic 10.28926E+0 00.00000E+0 -18.33401E+2 00.00000E+0 00.00000E+0 +UO2+2 + 2 SO4-2 = UO2(SO4)2-2 + log_k 4.14 #20GRE/GAO + delta_h 35.1 #kJ/mol 03GUI/FAN +# Enthalpy of formation: -2802.580 kJ/mol + -analytic 10.28926E+0 00E+0 -18.33401E+2 00E+0 00E+0 -+1.000UO2+2 +3.000SO4-2 = UO2(SO4)3-4 - log_k +3.02 #03GUI/FAN - -analytic 30.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +UO2+2 + 3 SO4-2 = UO2(SO4)3-4 + log_k 3.02 #03GUI/FAN + -analytic 30.2E-1 00E+0 00E+0 00E+0 00E+0 -+1.000UO2+2 +1.000Succinat-2 = UO2(Succinat) - log_k +5.28 #13GRI/CAM - -analytic 52.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +UO2+2 + Succinat-2 = UO2(Succinat) + log_k 5.28 #13GRI/CAM + -analytic 52.8E-1 00E+0 00E+0 00E+0 00E+0 -+1.000UO2+2 +1.000Br- = UO2Br+ - log_k +0.22 #92GRE/FUG - -analytic 22.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +UO2+2 + Br- = UO2Br+ + log_k 0.22 #92GRE/FUG + -analytic 22E-2 00E+0 00E+0 00E+0 00E+0 -+1.000UO2+2 +1.000Cl- = UO2Cl+ - log_k +0.17 #92GRE/FUG - delta_h +8.000 #kJ/mol 92GRE/FUG -# Enthalpy of formation: -1178.080 kJ/mol - -analytic 15.71540E-1 00.00000E+0 -41.78691E+1 00.00000E+0 00.00000E+0 +UO2+2 + Cl- = UO2Cl+ + log_k 0.17 #92GRE/FUG + delta_h 8 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -1178.080 kJ/mol + -analytic 15.7154E-1 00E+0 -41.78691E+1 00E+0 00E+0 -+1.000UO2+2 +2.000Cl- = UO2Cl2 - log_k -1.10 #92GRE/FUG - delta_h +15.000 #kJ/mol 92GRE/FUG -# Enthalpy of formation: -1338.160 kJ/mol - -analytic 15.27887E-1 00.00000E+0 -78.35046E+1 00.00000E+0 00.00000E+0 +UO2+2 + 2 Cl- = UO2Cl2 + log_k -1.1 #92GRE/FUG + delta_h 15 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -1338.160 kJ/mol + -analytic 15.27887E-1 00E+0 -78.35046E+1 00E+0 00E+0 -+1.000UO2+2 +1.000CO3-2 +1.000F- = UO2CO3F- - log_k +13.70 #03GUI/FAN - -analytic 13.70000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +UO2+2 + CO3-2 + F- = UO2CO3F- + log_k 13.7 #03GUI/FAN + -analytic 13.7E+0 00E+0 00E+0 00E+0 00E+0 -+1.000UO2+2 +1.000CO3-2 +2.000F- = UO2CO3F2-2 - log_k +15.57 #03GUI/FAN - -analytic 15.57000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +UO2+2 + CO3-2 + 2 F- = UO2CO3F2-2 + log_k 15.57 #03GUI/FAN + -analytic 15.57E+0 00E+0 00E+0 00E+0 00E+0 -+1.000UO2+2 +1.000CO3-2 +3.000F- = UO2CO3F3-3 - log_k +16.38 #03GUI/FAN - -analytic 16.38000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +UO2+2 + CO3-2 + 3 F- = UO2CO3F3-3 + log_k 16.38 #03GUI/FAN + -analytic 16.38E+0 00E+0 00E+0 00E+0 00E+0 -+1.000UO2+2 +1.000F- = UO2F+ - log_k +5.16 #03GUI/FAN - delta_h -0.540 #kJ/mol 20GRE/GAO -# Enthalpy of formation: -1354.890 kJ/mol - -analytic 50.65396E-1 00.00000E+0 28.20616E+0 00.00000E+0 00.00000E+0 +UO2+2 + F- = UO2F+ + log_k 5.16 #03GUI/FAN + delta_h -0.54 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -1354.890 kJ/mol + -analytic 50.65396E-1 00E+0 28.20616E+0 00E+0 00E+0 -+1.000UO2+2 +2.000F- = UO2F2 - log_k +8.83 #03GUI/FAN - delta_h -1.340 #kJ/mol 20GRE/GAO -# Enthalpy of formation: -1691.040 kJ/mol - -analytic 85.95242E-1 00.00000E+0 69.99307E+0 00.00000E+0 00.00000E+0 +UO2+2 + 2 F- = UO2F2 + log_k 8.83 #03GUI/FAN + delta_h -1.34 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -1691.040 kJ/mol + -analytic 85.95242E-1 00E+0 69.99307E+0 00E+0 00E+0 -+1.000UO2+2 +3.000F- = UO2F3- - log_k +10.90 #03GUI/FAN - delta_h -1.180 #kJ/mol 20GRE/GAO -# Enthalpy of formation: -2026.230 kJ/mol - -analytic 10.69327E+0 00.00000E+0 61.63569E+0 00.00000E+0 00.00000E+0 +UO2+2 + 3 F- = UO2F3- + log_k 10.9 #03GUI/FAN + delta_h -1.18 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -2026.230 kJ/mol + -analytic 10.69327E+0 00E+0 61.63569E+0 00E+0 00E+0 -+1.000UO2+2 +4.000F- = UO2F4-2 - log_k +11.84 #03GUI/FAN - delta_h -2.120 #kJ/mol 20GRE/GAO -# Enthalpy of formation: -2362.520 kJ/mol - -analytic 11.46859E+0 00.00000E+0 11.07353E+1 00.00000E+0 00.00000E+0 +UO2+2 + 4 F- = UO2F4-2 + log_k 11.84 #03GUI/FAN + delta_h -2.12 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -2362.520 kJ/mol + -analytic 11.46859E+0 00E+0 11.07353E+1 00E+0 00E+0 -+1.000UO2+2 +1.000H+ +1.000SeO3-2 = UO2HSeO3+ - log_k +11.63 #20GRE/GAO - -analytic 11.63000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +UO2+2 + H+ + SeO3-2 = UO2HSeO3+ + log_k 11.63 #20GRE/GAO + -analytic 11.63E+0 00E+0 00E+0 00E+0 00E+0 -+1.000UO2+2 -6.000H+ -6.000e- +1.000I- +3.000H2O = UO2IO3+ - log_k -109.56 #92GRE/FUG - delta_h +704.370 #kJ/mol 92GRE/FUG -# Enthalpy of formation: -1228.900 kJ/mol - -analytic 13.84033E+0 00.00000E+0 -36.79181E+3 00.00000E+0 00.00000E+0 +UO2+2 - 6 H+ - 6 e- + I- + 3 H2O = UO2IO3+ + log_k -109.56 #92GRE/FUG + delta_h 704.37 #kJ/mol 92GRE/FUG +# Enthalpy of formation: -1228.900 kJ/mol + -analytic 13.84033E+0 00E+0 -36.79181E+3 00E+0 00E+0 -+1.000UO2+2 -1.000H+ +1.000H4(SiO4) = UO2SiO(OH)3+ - log_k -1.88 #20GRE/GAO - delta_h +40.000 #kJ/mol 20GRE/GAO -# Enthalpy of formation: -2440.194 kJ/mol - -analytic 51.27699E-1 00.00000E+0 -20.89346E+2 00.00000E+0 00.00000E+0 +UO2+2 - H+ + H4(SiO4) = UO2SiO(OH)3+ + log_k -1.88 #20GRE/GAO + delta_h 40 #kJ/mol 20GRE/GAO +# Enthalpy of formation: -2440.194 kJ/mol + -analytic 51.27699E-1 00E+0 -20.89346E+2 00E+0 00E+0 -+1.000U+4 +1.000Ox-2 = UOx+2 - log_k +10.67 #12GRI/GAR2 - -analytic 10.67000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +U+4 + Ox-2 = UOx+2 + log_k 10.67 #12GRI/GAR2 + -analytic 10.67E+0 00E+0 00E+0 00E+0 00E+0 -+1.000Zn+2 +1.000SeO4-2 = Zn(SeO4) - log_k +2.16 #05OLI/NOL - delta_h +4.600 #kJ/mol 05OLI/NOL -# Enthalpy of formation: -752.290 kJ/mol - -analytic 29.65885E-1 00.00000E+0 -24.02747E+1 00.00000E+0 00.00000E+0 +Zn+2 + SeO4-2 = Zn(SeO4) + log_k 2.16 #05OLI/NOL + delta_h 4.6 #kJ/mol 05OLI/NOL +# Enthalpy of formation: -752.290 kJ/mol + -analytic 29.65885E-1 00E+0 -24.02747E+1 00E+0 00E+0 -+4.000CO3-2 +1.000Zr+4 = Zr(CO3)4-4 - log_k +42.90 #05BRO/CUR - -analytic 42.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +4 CO3-2 + Zr+4 = Zr(CO3)4-4 + log_k 42.9 #05BRO/CUR + -analytic 42.9E+0 00E+0 00E+0 00E+0 00E+0 -+2.000NO3- +1.000Zr+4 = Zr(NO3)2+2 - log_k +2.64 #05BRO/CUR - -analytic 26.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 NO3- + Zr+4 = Zr(NO3)2+2 + log_k 2.64 #05BRO/CUR + -analytic 26.4E-1 00E+0 00E+0 00E+0 00E+0 --1.000H+ +1.000Zr+4 +1.000H2O = Zr(OH)+3 - log_k +0.32 #05BRO/CUR - -analytic 32.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- H+ + Zr+4 + H2O = Zr(OH)+3 + log_k 0.32 #05BRO/CUR + -analytic 32E-2 00E+0 00E+0 00E+0 00E+0 --2.000H+ +1.000Zr+4 +2.000H2O = Zr(OH)2+2 - log_k +0.98 #05BRO/CUR - -analytic 98.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 2 H+ + Zr+4 + 2 H2O = Zr(OH)2+2 + log_k 0.98 #05BRO/CUR + -analytic 98E-2 00E+0 00E+0 00E+0 00E+0 --4.000H+ +1.000Zr+4 +4.000H2O = Zr(OH)4 - log_k -2.19 #05BRO/CUR - -analytic -21.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 4 H+ + Zr+4 + 4 H2O = Zr(OH)4 + log_k -2.19 #05BRO/CUR + -analytic -21.9E-1 00E+0 00E+0 00E+0 00E+0 --6.000H+ +1.000Zr+4 +6.000H2O = Zr(OH)6-2 - log_k -29.00 #05BRO/CUR - -analytic -29.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 6 H+ + Zr+4 + 6 H2O = Zr(OH)6-2 + log_k -29 #05BRO/CUR + -analytic -29E+0 00E+0 00E+0 00E+0 00E+0 -+2.000SO4-2 +1.000Zr+4 = Zr(SO4)2 - log_k +11.54 #05BRO/CUR - delta_h +67.380 #kJ/mol +2 SO4-2 + Zr+4 = Zr(SO4)2 + log_k 11.54 #05BRO/CUR + delta_h 67.38 #kJ/mol # Enthalpy of formation: -2359.800 kJ/mol 05BRO/CUR - -analytic 23.34447E+0 00.00000E+0 -35.19503E+2 00.00000E+0 00.00000E+0 + -analytic 23.34447E+0 00E+0 -35.19503E+2 00E+0 00E+0 -+3.000SO4-2 +1.000Zr+4 = Zr(SO4)3-2 - log_k +14.30 #05BRO/CUR - -analytic 14.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +3 SO4-2 + Zr+4 = Zr(SO4)3-2 + log_k 14.3 #05BRO/CUR + -analytic 14.3E+0 00E+0 00E+0 00E+0 00E+0 --4.000H+ +3.000Zr+4 +4.000H2O = Zr3(OH)4+8 - log_k +0.40 #05BRO/CUR - delta_h -1.980 #kJ/mol +- 4 H+ + 3 Zr+4 + 4 H2O = Zr3(OH)4+8 + log_k 0.4 #05BRO/CUR + delta_h -1.98 #kJ/mol # Enthalpy of formation: -2970.800 kJ/mol 05BRO/CUR - -analytic 53.11889E-3 00.00000E+0 10.34226E+1 00.00000E+0 00.00000E+0 + -analytic 53.11889E-3 00E+0 10.34226E+1 00E+0 00E+0 --15.000H+ +4.000Zr+4 +15.000H2O = Zr4(OH)15+ - log_k +12.58 #05BRO/CUR - -analytic 12.58000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +- 15 H+ + 4 Zr+4 + 15 H2O = Zr4(OH)15+ + log_k 12.58 #05BRO/CUR + -analytic 12.58E+0 00E+0 00E+0 00E+0 00E+0 --16.000H+ +4.000Zr+4 +16.000H2O = Zr4(OH)16 - log_k +8.39 #05BRO/CUR - delta_h +301.120 #kJ/mol +- 16 H+ + 4 Zr+4 + 16 H2O = Zr4(OH)16 + log_k 8.39 #05BRO/CUR + delta_h 301.12 #kJ/mol # Enthalpy of formation: -6706.160 kJ/mol 05BRO/CUR - -analytic 61.14396E+0 00.00000E+0 -15.72859E+3 00.00000E+0 00.00000E+0 + -analytic 61.14396E+0 00E+0 -15.72859E+3 00E+0 00E+0 -+1.000Cl- +1.000Zr+4 = ZrCl+3 - log_k +1.59 #05BRO/CUR - -analytic 15.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Cl- + Zr+4 = ZrCl+3 + log_k 1.59 #05BRO/CUR + -analytic 15.9E-1 00E+0 00E+0 00E+0 00E+0 -+2.000Cl- +1.000Zr+4 = ZrCl2+2 - log_k +2.17 #05BRO/CUR - -analytic 21.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +2 Cl- + Zr+4 = ZrCl2+2 + log_k 2.17 #05BRO/CUR + -analytic 21.7E-1 00E+0 00E+0 00E+0 00E+0 -+1.000F- +1.000Zr+4 = ZrF+3 - log_k +10.12 #05BRO/CUR - delta_h -17.500 #kJ/mol 05BRO/CUR -# Enthalpy of formation: -961.350 kJ/mol - -analytic 70.54132E-1 00.00000E+0 91.40887E+1 00.00000E+0 00.00000E+0 +F- + Zr+4 = ZrF+3 + log_k 10.12 #05BRO/CUR + delta_h -17.5 #kJ/mol 05BRO/CUR +# Enthalpy of formation: -961.350 kJ/mol + -analytic 70.54132E-1 00E+0 91.40887E+1 00E+0 00E+0 -+2.000F- +1.000Zr+4 = ZrF2+2 - log_k +18.55 #05BRO/CUR - delta_h -16.800 #kJ/mol 05BRO/CUR -# Enthalpy of formation: -1296.000 kJ/mol - -analytic 15.60677E+0 00.00000E+0 87.75251E+1 00.00000E+0 00.00000E+0 +2 F- + Zr+4 = ZrF2+2 + log_k 18.55 #05BRO/CUR + delta_h -16.8 #kJ/mol 05BRO/CUR +# Enthalpy of formation: -1296.000 kJ/mol + -analytic 15.60677E+0 00E+0 87.75251E+1 00E+0 00E+0 -+3.000F- +1.000Zr+4 = ZrF3+ - log_k +24.72 #05BRO/CUR - delta_h -11.200 #kJ/mol 05BRO/CUR -# Enthalpy of formation: -1625.750 kJ/mol - -analytic 22.75784E+0 00.00000E+0 58.50167E+1 00.00000E+0 00.00000E+0 +3 F- + Zr+4 = ZrF3+ + log_k 24.72 #05BRO/CUR + delta_h -11.2 #kJ/mol 05BRO/CUR +# Enthalpy of formation: -1625.750 kJ/mol + -analytic 22.75784E+0 00E+0 58.50167E+1 00E+0 00E+0 -+4.000F- +1.000Zr+4 = ZrF4 - log_k +30.11 #05BRO/CUR - delta_h -22.000 #kJ/mol 05BRO/CUR -# Enthalpy of formation: -1971.900 kJ/mol - -analytic 26.25577E+0 00.00000E+0 11.49140E+2 00.00000E+0 00.00000E+0 +4 F- + Zr+4 = ZrF4 + log_k 30.11 #05BRO/CUR + delta_h -22 #kJ/mol 05BRO/CUR +# Enthalpy of formation: -1971.900 kJ/mol + -analytic 26.25577E+0 00E+0 11.4914E+2 00E+0 00E+0 -+5.000F- +1.000Zr+4 = ZrF5- - log_k +34.60 #05BRO/CUR - -analytic 34.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +5 F- + Zr+4 = ZrF5- + log_k 34.6 #05BRO/CUR + -analytic 34.6E+0 00E+0 00E+0 00E+0 00E+0 -+6.000F- +1.000Zr+4 = ZrF6-2 - log_k +38.11 #05BRO/CUR - -analytic 38.11000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +6 F- + Zr+4 = ZrF6-2 + log_k 38.11 #05BRO/CUR + -analytic 38.11E+0 00E+0 00E+0 00E+0 00E+0 -+1.000NO3- +1.000Zr+4 = ZrNO3+3 - log_k +1.59 #05BRO/CUR - -analytic 15.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +NO3- + Zr+4 = ZrNO3+3 + log_k 1.59 #05BRO/CUR + -analytic 15.9E-1 00E+0 00E+0 00E+0 00E+0 -+1.000SO4-2 +1.000Zr+4 = ZrSO4+2 - log_k +7.04 #05BRO/CUR - delta_h +36.940 #kJ/mol +SO4-2 + Zr+4 = ZrSO4+2 + log_k 7.04 #05BRO/CUR + delta_h 36.94 #kJ/mol # Enthalpy of formation: -1480.900 kJ/mol 05BRO/CUR - -analytic 13.51161E+0 00.00000E+0 -19.29511E+2 00.00000E+0 00.00000E+0 + -analytic 13.51161E+0 00E+0 -19.29511E+2 00E+0 00E+0 PHASES (HgOH)3PO4(s) -(HgOH)3PO4 = -5.000H+ +1.000H2(PO4)- +3.000H2O +3.000Hg+2 - log_k -3.80 #05POW/BRO - -analytic -38.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +(HgOH)3PO4 = -5 H+ + H2(PO4)- + 3 H2O + 3 Hg+2 + log_k -3.8 #05POW/BRO + -analytic -38E-1 00E+0 00E+0 00E+0 00E+0 (NH4)4NpO2(CO3)3(cr) -(NH4)4NpO2(CO3)3 = +1.000NpO2+2 +4.000H+ +3.000CO3-2 +4.000NH3 - log_k -64.30 #20GRE/GAO - -analytic -64.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +(NH4)4NpO2(CO3)3 = NpO2+2 + 4 H+ + 3 CO3-2 + 4 NH3 + log_k -64.3 #20GRE/GAO + -analytic -64.3E+0 00E+0 00E+0 00E+0 00E+0 (PuO2)3(PO4)2:4H2O(am) -(PuO2)3(PO4)2:4H2O = +3.000PuO2+2 -4.000H+ +2.000H2(PO4)- +4.000H2O - log_k -9.85 #20GRE/GAO - -analytic -98.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +(PuO2)3(PO4)2:4H2O = 3 PuO2+2 - 4 H+ + 2 H2(PO4)- + 4 H2O + log_k -9.85 #20GRE/GAO + -analytic -98.5E-1 00E+0 00E+0 00E+0 00E+0 (UO2)2(As2O7)(cr) -(UO2)2(As2O7) = +2.000UO2+2 +2.000H+ +2.000AsO4-3 -1.000H2O - log_k -29.01 - delta_h -102.450 #kJ/mol +(UO2)2(As2O7) = 2 UO2+2 + 2 H+ + 2 AsO4-3 - H2O + log_k -29.01 + delta_h -102.45 #kJ/mol # Enthalpy of formation: -3426.000 kJ/mol 92GRE/FUG - -analytic -46.95847E+0 00.00000E+0 53.51336E+2 00.00000E+0 00.00000E+0 + -analytic -46.95847E+0 00E+0 53.51336E+2 00E+0 00E+0 (UO2)3(AsO4)2(cr) -(UO2)3(AsO4)2 = +3.000UO2+2 +2.000AsO4-3 - log_k -27.40 - delta_h -143.880 #kJ/mol +(UO2)3(AsO4)2 = 3 UO2+2 + 2 AsO4-3 + log_k -27.4 + delta_h -143.88 #kJ/mol # Enthalpy of formation: -4689.400 kJ/mol 92GRE/FUG - -analytic -52.60669E+0 00.00000E+0 75.15376E+2 00.00000E+0 00.00000E+0 + -analytic -52.60669E+0 00E+0 75.15376E+2 00E+0 00E+0 (UO2)3(PO4)2(cr) -(UO2)3(PO4)2 = +3.000UO2+2 -4.000H+ +2.000H2(PO4)- - log_k +2.80 - delta_h -170.900 #kJ/mol +(UO2)3(PO4)2 = 3 UO2+2 - 4 H+ + 2 H2(PO4)- + log_k 2.8 + delta_h -170.9 #kJ/mol # Enthalpy of formation: -5491.300 kJ/mol 92GRE/FUG - -analytic -27.14039E+0 00.00000E+0 89.26729E+2 00.00000E+0 00.00000E+0 + -analytic -27.14039E+0 00E+0 89.26729E+2 00E+0 00E+0 (UO2)3(PO4)2:4H2O(cr) -(UO2)3(PO4)2:4H2O = +3.000UO2+2 -4.000H+ +2.000H2(PO4)- +4.000H2O - log_k -10.24 #20GRE/GAO - -analytic -10.24000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +(UO2)3(PO4)2:4H2O = 3 UO2+2 - 4 H+ + 2 H2(PO4)- + 4 H2O + log_k -10.24 #20GRE/GAO + -analytic -10.24E+0 00E+0 00E+0 00E+0 00E+0 (UO2)3(PO4)2:6H2O(s) -(UO2)3(PO4)2:6H2O = +3.000UO2+2 -4.000H+ +2.000H2(PO4)- +6.000H2O - log_k -10.20 - delta_h -48.780 #kJ/mol +(UO2)3(PO4)2:6H2O = 3 UO2+2 - 4 H+ + 2 H2(PO4)- + 6 H2O + log_k -10.2 + delta_h -48.78 #kJ/mol # Enthalpy of formation: -7328.400 kJ/mol 03GUI/FAN - -analytic -18.74589E+0 00.00000E+0 25.47957E+2 00.00000E+0 00.00000E+0 + -analytic -18.74589E+0 00E+0 25.47957E+2 00E+0 00E+0 Acanthite -Ag2S = +2.000Ag+ -1.000H+ +1.000HS- - log_k -36.07 - delta_h +224.768 #kJ/mol -# Enthalpy of formation: -29.488 kJ/mol - -analytic 33.07663E-1 00.00000E+0 -11.74045E+3 00.00000E+0 00.00000E+0 +Ag2S = 2 Ag+ - H+ + HS- + log_k -36.07 + delta_h 224.768 #kJ/mol +# Enthalpy of formation: -29.488 kJ/mol + -analytic 33.07663E-1 00E+0 -11.74045E+3 00E+0 00E+0 Acmite -NaFeSi2O6 = +1.000Na+ +1.000Fe+3 -4.000H+ +2.000H4(SiO4) -2.000H2O - log_k +0.89 - delta_h -56.624 #kJ/mol +NaFeSi2O6 = Na+ + Fe+3 - 4 H+ + 2 H4(SiO4) - 2 H2O + log_k 0.89 + delta_h -56.624 #kJ/mol # Enthalpy of formation: -2584.500 kJ/mol 95ROB/HEM - -analytic -90.30099E-1 00.00000E+0 29.57678E+2 00.00000E+0 00.00000E+0 - -Vm 64.600 + -analytic -90.30099E-1 00E+0 29.57678E+2 00E+0 00E+0 + -Vm 64.6 Afwillite -Ca3Si2O4(OH)6 = +3.000Ca+2 -6.000H+ +2.000H4(SiO4) +2.000H2O - log_k +49.42 #10BLA/BOU1 - delta_h -269.228 #kJ/mol +Ca3Si2O4(OH)6 = 3 Ca+2 - 6 H+ + 2 H4(SiO4) + 2 H2O + log_k 49.42 #10BLA/BOU1 + delta_h -269.228 #kJ/mol # Enthalpy of formation: -4853.820 kJ/mol 10BLA/BOU1 - -analytic 22.53279E-1 00.00000E+0 14.06276E+3 00.00000E+0 00.00000E+0 - -Vm 129.530 + -analytic 22.53279E-1 00E+0 14.06276E+3 00E+0 00E+0 + -Vm 129.53 Ag(cr) -Ag = +1.000Ag+ +1.000e- - log_k -13.51 - delta_h +105.790 #kJ/mol +Ag = Ag+ + e- + log_k -13.51 + delta_h 105.79 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 95SIL/BID - -analytic 50.23612E-1 00.00000E+0 -55.25797E+2 00.00000E+0 00.00000E+0 + -analytic 50.23612E-1 00E+0 -55.25797E+2 00E+0 00E+0 Ag(OH)(s) -Ag(OH) = +1.000Ag+ -1.000H+ +1.000H2O - log_k +6.30 #76BAE/MES - -analytic 63.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ag(OH) = Ag+ - H+ + H2O + log_k 6.3 #76BAE/MES + -analytic 63E-1 00E+0 00E+0 00E+0 00E+0 Ag2(CO3)(s) -Ag2(CO3) = +2.000Ag+ +1.000CO3-2 - log_k -11.05 - delta_h +42.072 #kJ/mol -# Enthalpy of formation: -505.723 kJ/mol - -analytic -36.79302E-1 00.00000E+0 -21.97574E+2 00.00000E+0 00.00000E+0 +Ag2(CO3) = 2 Ag+ + CO3-2 + log_k -11.05 + delta_h 42.072 #kJ/mol +# Enthalpy of formation: -505.723 kJ/mol + -analytic -36.79302E-1 00E+0 -21.97574E+2 00E+0 00E+0 Ag2(MoO4)(s) -Ag2(MoO4) = +2.000Ag+ +1.000MoO4-2 - log_k -11.46 - delta_h +55.324 #kJ/mol -# Enthalpy of formation: -840.744 kJ/mol - -analytic -17.67651E-1 00.00000E+0 -28.89774E+2 00.00000E+0 00.00000E+0 +Ag2(MoO4) = 2 Ag+ + MoO4-2 + log_k -11.46 + delta_h 55.324 #kJ/mol +# Enthalpy of formation: -840.744 kJ/mol + -analytic -17.67651E-1 00E+0 -28.89774E+2 00E+0 00E+0 Ag2(SeO3)(s) -Ag2(SeO3) = +2.000Ag+ +1.000SeO3-2 - log_k -15.80 #05OLI/NOL - delta_h +67.860 #kJ/mol +Ag2(SeO3) = 2 Ag+ + SeO3-2 + log_k -15.8 #05OLI/NOL + delta_h 67.86 #kJ/mol # Enthalpy of formation: -363.440 kJ/mol 05OLI/NOL - -analytic -39.11438E-1 00.00000E+0 -35.44575E+2 00.00000E+0 00.00000E+0 + -analytic -39.11438E-1 00E+0 -35.44575E+2 00E+0 00E+0 Ag2(SeO4)(s) -Ag2(SeO4) = +2.000Ag+ +1.000SeO4-2 - log_k -7.86 #05OLI/NOL - delta_h +30.590 #kJ/mol +Ag2(SeO4) = 2 Ag+ + SeO4-2 + log_k -7.86 #05OLI/NOL + delta_h 30.59 #kJ/mol # Enthalpy of formation: -422.510 kJ/mol 05OLI/NOL - -analytic -25.00862E-1 00.00000E+0 -15.97827E+2 00.00000E+0 00.00000E+0 + -analytic -25.00862E-1 00E+0 -15.97827E+2 00E+0 00E+0 Ag2(SO4)(s) -Ag2(SO4) = +2.000Ag+ +1.000SO4-2 - log_k -5.01 - delta_h +18.163 #kJ/mol -# Enthalpy of formation: -715.922 kJ/mol - -analytic -18.27979E-1 00.00000E+0 -94.87196E+1 00.00000E+0 00.00000E+0 +Ag2(SO4) = 2 Ag+ + SO4-2 + log_k -5.01 + delta_h 18.163 #kJ/mol +# Enthalpy of formation: -715.922 kJ/mol + -analytic -18.27979E-1 00E+0 -94.87196E+1 00E+0 00E+0 Ag2Se(alfa) -Ag2Se = +2.000Ag+ -1.000H+ +1.000HSe- - log_k -42.85 - delta_h +266.009 #kJ/mol -# Enthalpy of formation: -40.129 kJ/mol - -analytic 37.52776E-1 00.00000E+0 -13.89462E+3 00.00000E+0 00.00000E+0 +Ag2Se = 2 Ag+ - H+ + HSe- + log_k -42.85 + delta_h 266.009 #kJ/mol +# Enthalpy of formation: -40.129 kJ/mol + -analytic 37.52776E-1 00E+0 -13.89462E+3 00E+0 00E+0 Ag3(PO4)(s) -Ag3(PO4) = +3.000Ag+ -2.000H+ +1.000H2(PO4)- - log_k +2.01 #03BÖT in 76SMI/MAR - -analytic 20.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ag3(PO4) = 3 Ag+ - 2 H+ + H2(PO4)- + log_k 2.01 #03BÖT in 76SMI/MAR + -analytic 20.1E-1 00E+0 00E+0 00E+0 00E+0 AgBr(s) -AgBr = +1.000Ag+ +1.000Br- - log_k -12.29 - delta_h +84.726 #kJ/mol -# Enthalpy of formation: -100.345 kJ/mol - -analytic 25.53358E-1 00.00000E+0 -44.25547E+2 00.00000E+0 00.00000E+0 +AgBr = Ag+ + Br- + log_k -12.29 + delta_h 84.726 #kJ/mol +# Enthalpy of formation: -100.345 kJ/mol + -analytic 25.53358E-1 00E+0 -44.25547E+2 00E+0 00E+0 AgCl(cr) -AgCl = +1.000Ag+ +1.000Cl- - log_k -9.75 - delta_h +65.720 #kJ/mol +AgCl = Ag+ + Cl- + log_k -9.75 + delta_h 65.72 #kJ/mol # Enthalpy of formation: -127.010 kJ/mol 92GRE/FUG - -analytic 17.63650E-1 00.00000E+0 -34.32795E+2 00.00000E+0 00.00000E+0 + -analytic 17.6365E-1 00E+0 -34.32795E+2 00E+0 00E+0 AgI(s) -AgI = +1.000Ag+ +1.000I- - log_k -16.04 - delta_h +110.764 #kJ/mol -# Enthalpy of formation: -61.754 kJ/mol - -analytic 33.65020E-1 00.00000E+0 -57.85607E+2 00.00000E+0 00.00000E+0 +AgI = Ag+ + I- + log_k -16.04 + delta_h 110.764 #kJ/mol +# Enthalpy of formation: -61.754 kJ/mol + -analytic 33.6502E-1 00E+0 -57.85607E+2 00E+0 00E+0 Al(cr) -Al = +1.000Al+3 +3.000e- - log_k +85.43 - delta_h -538.400 #kJ/mol +Al = Al+3 + 3 e- + log_k 85.43 + delta_h -538.4 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 95POK/HEL - -analytic -88.93631E-1 00.00000E+0 28.12259E+3 00.00000E+0 00.00000E+0 + -analytic -88.93631E-1 00E+0 28.12259E+3 00E+0 00E+0 Al(PO4)(cr) -Al(PO4) = +1.000Al+3 -2.000H+ +1.000H2(PO4)- - log_k -3.62 - delta_h -18.200 #kJ/mol +Al(PO4) = Al+3 - 2 H+ + H2(PO4)- + log_k -3.62 + delta_h -18.2 #kJ/mol # Enthalpy of formation: -1822.800 kJ/mol 03-91 MINTEQL-PSI - -analytic -68.08503E-1 00.00000E+0 95.06522E+1 00.00000E+0 00.00000E+0 + -analytic -68.08503E-1 00E+0 95.06522E+1 00E+0 00E+0 Al(PO4):2H2O(s) -Al(PO4):2H2O = +1.000Al+3 -2.000H+ +1.000H2(PO4)- +2.000H2O - log_k -2.51 #620BRG91.025 ANDRA 21.10.94 - -analytic -25.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Al(PO4):2H2O = Al+3 - 2 H+ + H2(PO4)- + 2 H2O + log_k -2.51 #620BRG91.025 ANDRA 21.10.94 + -analytic -25.1E-1 00E+0 00E+0 00E+0 00E+0 Alabandite -MnS = +1.000Mn+2 -1.000H+ +1.000HS- - log_k +0.90 #88CHA/NEW - -analytic 90.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +MnS = Mn+2 - H+ + HS- + log_k 0.9 #88CHA/NEW + -analytic 90E-2 00E+0 00E+0 00E+0 00E+0 Alamosite -PbSiO3 = +1.000Pb+2 -2.000H+ +1.000H4(SiO4) -1.000H2O - log_k +6.17 - delta_h -29.451 #kJ/mol +PbSiO3 = Pb+2 - 2 H+ + H4(SiO4) - H2O + log_k 6.17 + delta_h -29.451 #kJ/mol # Enthalpy of formation: -1144.993 kJ/mol 98CHA - -analytic 10.10406E-1 00.00000E+0 15.38333E+2 00.00000E+0 00.00000E+0 + -analytic 10.10406E-1 00E+0 15.38333E+2 00E+0 00E+0 Albite-high -NaAlSi3O8 = +1.000Na+ +1.000Al+3 -4.000H+ +3.000H4(SiO4) -4.000H2O - log_k +4.14 - delta_h -95.622 #kJ/mol +NaAlSi3O8 = Na+ + Al+3 - 4 H+ + 3 H4(SiO4) - 4 H2O + log_k 4.14 + delta_h -95.622 #kJ/mol # Enthalpy of formation: -3923.380 kJ/mol 99ARN/STE - -analytic -12.61226E+0 00.00000E+0 49.94685E+2 00.00000E+0 00.00000E+0 + -analytic -12.61226E+0 00E+0 49.94685E+2 00E+0 00E+0 Albite-low -NaAlSi3O8 = +1.000Na+ +1.000Al+3 -4.000H+ +3.000H4(SiO4) -4.000H2O - log_k +2.74 - delta_h -82.812 #kJ/mol +NaAlSi3O8 = Na+ + Al+3 - 4 H+ + 3 H4(SiO4) - 4 H2O + log_k 2.74 + delta_h -82.812 #kJ/mol # Enthalpy of formation: -3936.190 kJ/mol 99ARN/STE - -analytic -11.76804E+0 00.00000E+0 43.25572E+2 00.00000E+0 00.00000E+0 - -Vm 100.070 + -analytic -11.76804E+0 00E+0 43.25572E+2 00E+0 00E+0 + -Vm 100.07 Am(cr) -Am = +1.000Am+3 +3.000e- - log_k +104.89 - delta_h -616.700 #kJ/mol +Am = Am+3 + 3 e- + log_k 104.89 + delta_h -616.7 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 95SIL/BID - -analytic -31.51202E-1 00.00000E+0 32.21248E+3 00.00000E+0 00.00000E+0 + -analytic -31.51202E-1 00E+0 32.21248E+3 00E+0 00E+0 Am(OH)3(am) -Am(OH)3 = -3.000H+ +1.000Am+3 +3.000H2O - log_k +16.90 #03GUI/FAN, 83RAI/STR, 83EDE/BUC, 85NIT/EDE - -analytic 16.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Am(OH)3 = -3 H+ + Am+3 + 3 H2O + log_k 16.9 #03GUI/FAN, 83RAI/STR, 83EDE/BUC, 85NIT/EDE + -analytic 16.9E+0 00E+0 00E+0 00E+0 00E+0 Am(OH)3(cr) -Am(OH)3 = -3.000H+ +1.000Am+3 +3.000H2O - log_k +15.60 #03GUI/FAN, 82SIL, 88STA/KIM1 - delta_h -120.992 #kJ/mol -# Enthalpy of formation: -1353.198 kJ/mol - -analytic -55.96889E-1 00.00000E+0 63.19852E+2 00.00000E+0 00.00000E+0 +Am(OH)3 = -3 H+ + Am+3 + 3 H2O + log_k 15.6 #03GUI/FAN, 82SIL, 88STA/KIM1 + delta_h -120.992 #kJ/mol +# Enthalpy of formation: -1353.198 kJ/mol + -analytic -55.96889E-1 00E+0 63.19852E+2 00E+0 00E+0 Am(PO4):0.5H2O(am) -Am(PO4):0.5H2O = -2.000H+ +1.000Am+3 +1.000H2(PO4)- +0.500H2O - log_k -5.23 #95SIL/BID - -analytic -52.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Am(PO4):0.5H2O = -2 H+ + Am+3 + H2(PO4)- + 0.5 H2O + log_k -5.23 #95SIL/BID + -analytic -52.3E-1 00E+0 00E+0 00E+0 00E+0 Am2(CO3)3(s) -Am2(CO3)3 = +2.000Am+3 +3.000CO3-2 - log_k -33.40 #03GUI/FAN - -analytic -33.40000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Am2(CO3)3 = 2 Am+3 + 3 CO3-2 + log_k -33.4 #03GUI/FAN + -analytic -33.4E+0 00E+0 00E+0 00E+0 00E+0 Am2O3(cr) -Am2O3 = -6.000H+ +2.000Am+3 +3.000H2O - log_k +53.12 - delta_h -400.490 #kJ/mol +Am2O3 = -6 H+ + 2 Am+3 + 3 H2O + log_k 53.12 + delta_h -400.49 #kJ/mol # Enthalpy of formation: -1690.400 kJ/mol 95SIL/BID - -analytic -17.04284E+0 00.00000E+0 20.91905E+3 00.00000E+0 00.00000E+0 + -analytic -17.04284E+0 00E+0 20.91905E+3 00E+0 00E+0 AmBr3(cr) -AmBr3 = +1.000Am+3 +3.000Br- - log_k +23.93 - delta_h -176.930 #kJ/mol +AmBr3 = Am+3 + 3 Br- + log_k 23.93 + delta_h -176.93 #kJ/mol # Enthalpy of formation: -804.000 kJ/mol 03GUI/FAN - -analytic -70.66805E-1 00.00000E+0 92.41698E+2 00.00000E+0 00.00000E+0 + -analytic -70.66805E-1 00E+0 92.41698E+2 00E+0 00E+0 AmCl3(cr) -AmCl3 = +1.000Am+3 +3.000Cl- - log_k +15.29 - delta_h -140.140 #kJ/mol +AmCl3 = Am+3 + 3 Cl- + log_k 15.29 + delta_h -140.14 #kJ/mol # Enthalpy of formation: -977.800 kJ/mol 95SIL/BID - -analytic -92.61474E-1 00.00000E+0 73.20022E+2 00.00000E+0 00.00000E+0 + -analytic -92.61474E-1 00E+0 73.20022E+2 00E+0 00E+0 AmCl6Cs2Na(cr) -AmCl6Cs2Na = +1.000Na+ +2.000Cs+ +1.000Am+3 +6.000Cl- - log_k +12.56 - delta_h -59.720 #kJ/mol +AmCl6Cs2Na = Na+ + 2 Cs+ + Am+3 + 6 Cl- + log_k 12.56 + delta_h -59.72 #kJ/mol # Enthalpy of formation: -2315.800 kJ/mol 03GUI/FAN - -analytic 20.97505E-1 00.00000E+0 31.19393E+2 00.00000E+0 00.00000E+0 + -analytic 20.97505E-1 00E+0 31.19393E+2 00E+0 00E+0 AmCO3OH(cr) -Am(CO3)(OH) = -1.000H+ +1.000Am+3 +1.000CO3-2 +1.000H2O - log_k -11.51 - delta_h -25.260 #kJ/mol +Am(CO3)(OH) = - H+ + Am+3 + CO3-2 + H2O + log_k -11.51 + delta_h -25.26 #kJ/mol # Enthalpy of formation: -1552.500 kJ/mol 05ROR/FUG - -analytic -15.93536E+0 00.00000E+0 13.19422E+2 00.00000E+0 00.00000E+0 + -analytic -15.93536E+0 00E+0 13.19422E+2 00E+0 00E+0 AmCO3OH(s) -Am(CO3)(OH) = -1.000H+ +1.000Am+3 +1.000CO3-2 +1.000H2O - log_k -6.20 #03GUI/FAN - -analytic -62.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Am(CO3)(OH) = - H+ + Am+3 + CO3-2 + H2O + log_k -6.2 #03GUI/FAN + -analytic -62E-1 00E+0 00E+0 00E+0 00E+0 AmCO3OH:0.5H2O(s) -Am(CO3)(OH):0.5H2O = -1.000H+ +1.000Am+3 +1.000CO3-2 +1.500H2O - log_k -8.40 #03GUI/FAN - delta_h -37.775 #kJ/mol +Am(CO3)(OH):0.5H2O = - H+ + Am+3 + CO3-2 + 1.5 H2O + log_k -8.4 #03GUI/FAN + delta_h -37.775 #kJ/mol # Enthalpy of formation: -1682.900 kJ/mol 03GUI/FAN - -analytic -15.01790E+0 00.00000E+0 19.73126E+2 00.00000E+0 00.00000E+0 + -analytic -15.0179E+0 00E+0 19.73126E+2 00E+0 00E+0 Amesite -Mg4Al4Si2O10(OH)8 = +4.000Mg+2 +4.000Al+3 -20.000H+ +2.000H4(SiO4) +10.000H2O - log_k +69.39 - delta_h -766.388 #kJ/mol +Mg4Al4Si2O10(OH)8 = 4 Mg+2 + 4 Al+3 - 20 H+ + 2 H4(SiO4) + 10 H2O + log_k 69.39 + delta_h -766.388 #kJ/mol # Enthalpy of formation: -9035.900 kJ/mol 05VID/PAR - -analytic -64.87541E+0 00.00000E+0 40.03123E+3 00.00000E+0 00.00000E+0 - -Vm 205.200 + -analytic -64.87541E+0 00E+0 40.03123E+3 00E+0 00E+0 + -Vm 205.2 Amesite-Fe -Fe4Al4Si2O10(OH)8 = +4.000Fe+2 +4.000Al+3 -20.000H+ +2.000H4(SiO4) +10.000H2O - log_k +57.10 - delta_h -688.008 #kJ/mol +Fe4Al4Si2O10(OH)8 = 4 Fe+2 + 4 Al+3 - 20 H+ + 2 H4(SiO4) + 10 H2O + log_k 57.1 + delta_h -688.008 #kJ/mol # Enthalpy of formation: -7607.460 kJ/mol 05VID/PAR - -analytic -63.43383E+0 00.00000E+0 35.93716E+3 00.00000E+0 00.00000E+0 - -Vm 209.000 + -analytic -63.43383E+0 00E+0 35.93716E+3 00E+0 00E+0 + -Vm 209 AmF3(cr) -AmF3 = +1.000Am+3 +3.000F- - log_k -13.40 - delta_h -28.750 #kJ/mol +AmF3 = Am+3 + 3 F- + log_k -13.4 + delta_h -28.75 #kJ/mol # Enthalpy of formation: -1594.000 kJ/mol 03GUI/FAN - -analytic -18.43678E+0 00.00000E+0 15.01717E+2 00.00000E+0 00.00000E+0 + -analytic -18.43678E+0 00E+0 15.01717E+2 00E+0 00E+0 AmI3(cr) -AmI3 = +1.000Am+3 +3.000I- - log_k +25.30 - delta_h -172.040 #kJ/mol +AmI3 = Am+3 + 3 I- + log_k 25.3 + delta_h -172.04 #kJ/mol # Enthalpy of formation: -615.000 kJ/mol 03GUI/FAN - -analytic -48.40114E-1 00.00000E+0 89.86275E+2 00.00000E+0 00.00000E+0 + -analytic -48.40114E-1 00E+0 89.86275E+2 00E+0 00E+0 AmO2(cr) -AmO2 = -4.000H+ +1.000Am+3 -1.000e- +2.000H2O - log_k +34.33 - delta_h -256.160 #kJ/mol +AmO2 = -4 H+ + Am+3 - e- + 2 H2O + log_k 34.33 + delta_h -256.16 #kJ/mol # Enthalpy of formation: -932.200 kJ/mol 95SIL/BID - -analytic -10.54731E+0 00.00000E+0 13.38017E+3 00.00000E+0 00.00000E+0 + -analytic -10.54731E+0 00E+0 13.38017E+3 00E+0 00E+0 AmO2OH(am) -AmO2OH = -1.000H+ +1.000AmO2+ +1.000H2O - log_k +5.30 #03GUI/FAN - -analytic 53.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +AmO2OH = - H+ + AmO2+ + H2O + log_k 5.3 #03GUI/FAN + -analytic 53E-1 00E+0 00E+0 00E+0 00E+0 AmOBr(cr) -AmOBr = -2.000H+ +1.000Am+3 +1.000Br- +1.000H2O - log_k +15.98 - delta_h -136.940 #kJ/mol +AmOBr = -2 H+ + Am+3 + Br- + H2O + log_k 15.98 + delta_h -136.94 #kJ/mol # Enthalpy of formation: -887.000 kJ/mol 03GUI/FAN - -analytic -80.10858E-1 00.00000E+0 71.52874E+2 00.00000E+0 00.00000E+0 + -analytic -80.10858E-1 00E+0 71.52874E+2 00E+0 00E+0 AmOCl(cr) -AmOCl = -2.000H+ +1.000Am+3 +1.000Cl- +1.000H2O - log_k +12.26 - delta_h -119.810 #kJ/mol +AmOCl = -2 H+ + Am+3 + Cl- + H2O + log_k 12.26 + delta_h -119.81 #kJ/mol # Enthalpy of formation: -949.800 kJ/mol 95SIL/BID - -analytic -87.29811E-1 00.00000E+0 62.58112E+2 00.00000E+0 00.00000E+0 + -analytic -87.29811E-1 00E+0 62.58112E+2 00E+0 00E+0 Analcime -Na0.99Al0.99Si2.01O6:H2O = +0.990Na+ +0.990Al+3 -3.960H+ +2.010H4(SiO4) -1.040H2O - log_k +6.64 - delta_h -102.689 #kJ/mol +Na0.99Al0.99Si2.01O6:H2O = 0.99 Na+ + 0.99 Al+3 - 3.96 H+ + 2.01 H4(SiO4) - 1.04 H2O + log_k 6.64 + delta_h -102.689 #kJ/mol # Enthalpy of formation: -3308.000 kJ/mol 04NEU/HOV - -analytic -11.35034E+0 00.00000E+0 53.63820E+2 00.00000E+0 00.00000E+0 - -Vm 97.090 + -analytic -11.35034E+0 00E+0 53.6382E+2 00E+0 00E+0 + -Vm 97.09 Andersonite -Na2CaUO2(CO3)3:6H2O = +1.000Ca+2 +2.000Na+ +1.000UO2+2 +3.000CO3-2 +6.000H2O - log_k -31.80 #19LEE/AMA - -analytic -31.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Na2CaUO2(CO3)3:6H2O = Ca+2 + 2 Na+ + UO2+2 + 3 CO3-2 + 6 H2O + log_k -31.8 #19LEE/AMA + -analytic -31.8E+0 00E+0 00E+0 00E+0 00E+0 Anglesite -Pb(SO4) = +1.000Pb+2 +1.000SO4-2 - log_k -7.85 - delta_h +11.550 #kJ/mol +Pb(SO4) = Pb+2 + SO4-2 + log_k -7.85 + delta_h 11.55 #kJ/mol # Enthalpy of formation: -919.970 kJ/mol 89COX/WAG - -analytic -58.26527E-1 00.00000E+0 -60.32985E+1 00.00000E+0 00.00000E+0 + -analytic -58.26527E-1 00E+0 -60.32985E+1 00E+0 00E+0 Anhydrite -Ca(SO4) = +1.000Ca+2 +1.000SO4-2 - log_k -4.44 - delta_h -17.940 #kJ/mol +Ca(SO4) = Ca+2 + SO4-2 + log_k -4.44 + delta_h -17.94 #kJ/mol # Enthalpy of formation: -1434.400 kJ/mol 95ROB/HEM - -analytic -75.82953E-1 00.00000E+0 93.70715E+1 00.00000E+0 00.00000E+0 - -Vm 46.010 + -analytic -75.82953E-1 00E+0 93.70715E+1 00E+0 00E+0 + -Vm 46.01 Annite -KFe3Si3AlO10(OH)2 = +1.000K+ +3.000Fe+2 +1.000Al+3 -10.000H+ +3.000H4(SiO4) - log_k +32.82 - delta_h -314.037 #kJ/mol +KFe3Si3AlO10(OH)2 = K+ + 3 Fe+2 + Al+3 - 10 H+ + 3 H4(SiO4) + log_k 32.82 + delta_h -314.037 #kJ/mol # Enthalpy of formation: -5130.970 kJ/mol 95DAC/BEN - -analytic -22.19692E+0 00.00000E+0 16.40329E+3 00.00000E+0 00.00000E+0 - -Vm 154.300 + -analytic -22.19692E+0 00E+0 16.40329E+3 00E+0 00E+0 + -Vm 154.3 Anorthite -CaAl2Si2O8 = +1.000Ca+2 +2.000Al+3 -8.000H+ +2.000H4(SiO4) - log_k +25.31 - delta_h -314.358 #kJ/mol +CaAl2Si2O8 = Ca+2 + 2 Al+3 - 8 H+ + 2 H4(SiO4) + log_k 25.31 + delta_h -314.358 #kJ/mol # Enthalpy of formation: -4227.830 kJ/mol 99ARN/STE - -analytic -29.76316E+0 00.00000E+0 16.42006E+3 00.00000E+0 00.00000E+0 + -analytic -29.76316E+0 00E+0 16.42006E+3 00E+0 00E+0 Antarcticite -CaCl2:6H2O = +1.000Ca+2 +2.000Cl- +6.000H2O - log_k +3.94 - delta_h +13.990 #kJ/mol +CaCl2:6H2O = Ca+2 + 2 Cl- + 6 H2O + log_k 3.94 + delta_h 13.99 #kJ/mol # Enthalpy of formation: -2606.130 kJ/mol 87GAR/PAR - -analytic 63.90943E-1 00.00000E+0 -73.07486E+1 00.00000E+0 00.00000E+0 + -analytic 63.90943E-1 00E+0 -73.07486E+1 00E+0 00E+0 Antigorite -Mg48Si34O85(OH)62 = +48.000Mg+2 -96.000H+ +34.000H4(SiO4) +11.000H2O - log_k +499.89 - delta_h -3822.746 #kJ/mol +Mg48Si34O85(OH)62 = 48 Mg+2 - 96 H+ + 34 H4(SiO4) + 11 H2O + log_k 499.89 + delta_h -3822.746 #kJ/mol # Enthalpy of formation: -71417.980kJ/mol 98HOL/POW - -analytic -16.98264E+1 00.00000E+0 19.96759E+4 00.00000E+0 00.00000E+0 - -Vm 1754.800 + -analytic -16.98264E+1 00E+0 19.96759E+4 00E+0 00E+0 + -Vm 1754.8 Antlerite -Cu3SO4(OH)4 = +3.000Cu+2 -4.000H+ +1.000SO4-2 +4.000H2O - log_k +8.91 - delta_h -117.063 #kJ/mol -# Enthalpy of formation: -1740.896 kJ/mol - -analytic -11.59856E+0 00.00000E+0 61.14626E+2 00.00000E+0 00.00000E+0 +Cu3SO4(OH)4 = 3 Cu+2 - 4 H+ + SO4-2 + 4 H2O + log_k 8.91 + delta_h -117.063 #kJ/mol +# Enthalpy of formation: -1740.896 kJ/mol + -analytic -11.59856E+0 00E+0 61.14626E+2 00E+0 00E+0 Aragonite -CaCO3 = +1.000Ca+2 +1.000CO3-2 - log_k -8.31 - delta_h -10.454 #kJ/mol +CaCO3 = Ca+2 + CO3-2 + log_k -8.31 + delta_h -10.454 #kJ/mol # Enthalpy of formation: -1207.776 kJ/mol 87GAR/PAR - -analytic -10.14146E+0 00.00000E+0 54.60504E+1 00.00000E+0 00.00000E+0 - -Vm 34.150 + -analytic -10.14146E+0 00E+0 54.60504E+1 00E+0 00E+0 + -Vm 34.15 Arcanite -K2SO4 = +2.000K+ +1.000SO4-2 - log_k -1.85 - delta_h +24.080 #kJ/mol +K2SO4 = 2 K+ + SO4-2 + log_k -1.85 + delta_h 24.08 #kJ/mol # Enthalpy of formation: -1437.700 kJ/mol 95ROB/HEM - -analytic 23.68635E-1 00.00000E+0 -12.57786E+2 00.00000E+0 00.00000E+0 - -Vm 65.500 + -analytic 23.68635E-1 00E+0 -12.57786E+2 00E+0 00E+0 + -Vm 65.5 Artinite -Mg2(CO3)(OH)2:3H2O = +2.000Mg+2 -2.000H+ +1.000CO3-2 +5.000H2O - log_k +9.81 - delta_h -117.780 #kJ/mol +Mg2(CO3)(OH)2:3H2O = 2 Mg+2 - 2 H+ + CO3-2 + 5 H2O + log_k 9.81 + delta_h -117.78 #kJ/mol # Enthalpy of formation: -2920.600 kJ/mol 73HEM/ROB - -analytic -10.82417E+0 00.00000E+0 61.52078E+2 00.00000E+0 00.00000E+0 + -analytic -10.82417E+0 00E+0 61.52078E+2 00E+0 00E+0 As(cr) -As = +8.000H+ +5.000e- +1.000AsO4-3 -4.000H2O - log_k -52.59 - delta_h +255.180 #kJ/mol +As = 8 H+ + 5 e- + AsO4-3 - 4 H2O + log_k -52.59 + delta_h 255.18 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 09RAN/FUG - -analytic -78.84383E-1 00.00000E+0 -13.32898E+3 00.00000E+0 00.00000E+0 + -analytic -78.84383E-1 00E+0 -13.32898E+3 00E+0 00E+0 As2O5(s) -As2O5 = +6.000H+ +2.000AsO4-3 -3.000H2O - log_k -35.34 - delta_h +10.640 #kJ/mol +As2O5 = 6 H+ + 2 AsO4-3 - 3 H2O + log_k -35.34 + delta_h 10.64 #kJ/mol # Enthalpy of formation: -929.430 kJ/mol 65BEE/MOR - -analytic -33.47595E+0 00.00000E+0 -55.57659E+1 00.00000E+0 00.00000E+0 + -analytic -33.47595E+0 00E+0 -55.57659E+1 00E+0 00E+0 Azurite -Cu3(CO3)2(OH)2 = +3.000Cu+2 -2.000H+ +2.000CO3-2 +2.000H2O - log_k -16.91 #91BAL/NOR in 07POW/BRO - delta_h -55.087 #kJ/mol -# Enthalpy of formation: -1672.333 kJ/mol - -analytic -26.56083E+0 00.00000E+0 28.77394E+2 00.00000E+0 00.00000E+0 +Cu3(CO3)2(OH)2 = 3 Cu+2 - 2 H+ + 2 CO3-2 + 2 H2O + log_k -16.91 #91BAL/NOR in 07POW/BRO + delta_h -55.087 #kJ/mol +# Enthalpy of formation: -1672.333 kJ/mol + -analytic -26.56083E+0 00E+0 28.77394E+2 00E+0 00E+0 B(cr) -B = +4.000H+ +3.000e- +1.000B(OH)4- -4.000H2O - log_k +35.93 - delta_h -201.796 #kJ/mol +B = 4 H+ + 3 e- + B(OH)4- - 4 H2O + log_k 35.93 + delta_h -201.796 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 92GRE/FUG - -analytic 57.68584E-2 00.00000E+0 10.54054E+3 00.00000E+0 00.00000E+0 + -analytic 57.68584E-2 00E+0 10.54054E+3 00E+0 00E+0 B(OH)3(cr) -B(OH)3 = +1.000H+ +1.000B(OH)4- -1.000H2O - log_k -9.31 - delta_h +35.514 #kJ/mol +B(OH)3 = H+ + B(OH)4- - H2O + log_k -9.31 + delta_h 35.514 #kJ/mol # Enthalpy of formation: -1094.800 kJ/mol 01LEM/FUG - -analytic -30.88214E-1 00.00000E+0 -18.55025E+2 00.00000E+0 00.00000E+0 + -analytic -30.88214E-1 00E+0 -18.55025E+2 00E+0 00E+0 B2O3(am) -B2O3 = +2.000H+ +2.000B(OH)4- -5.000H2O - log_k -10.63 - delta_h -6.712 #kJ/mol -# Enthalpy of formation: -1254.371 kJ/mol - -analytic -11.80589E+0 00.00000E+0 35.05922E+1 00.00000E+0 00.00000E+0 +B2O3 = 2 H+ + 2 B(OH)4- - 5 H2O + log_k -10.63 + delta_h -6.712 #kJ/mol +# Enthalpy of formation: -1254.371 kJ/mol + -analytic -11.80589E+0 00E+0 35.05922E+1 00E+0 00E+0 B2O3(cr) -B2O3 = +2.000H+ +2.000B(OH)4- -5.000H2O - log_k -12.74 - delta_h +12.418 #kJ/mol +B2O3 = 2 H+ + 2 B(OH)4- - 5 H2O + log_k -12.74 + delta_h 12.418 #kJ/mol # Enthalpy of formation: -1273.500 kJ/mol 01LEM/FUG - -analytic -10.56446E+0 00.00000E+0 -64.86373E+1 00.00000E+0 00.00000E+0 + -analytic -10.56446E+0 00E+0 -64.86373E+1 00E+0 00E+0 Ba(cr) -Ba = +1.000Ba+2 +2.000e- - log_k +97.70 - delta_h -534.800 #kJ/mol +Ba = Ba+2 + 2 e- + log_k 97.7 + delta_h -534.8 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 92GRE/FUG - -analytic 40.07062E-1 00.00000E+0 27.93455E+3 00.00000E+0 00.00000E+0 + -analytic 40.07062E-1 00E+0 27.93455E+3 00E+0 00E+0 Ba(OH)2:8H2O(cr) -Ba(OH)2:8H2O = +1.000Ba+2 -2.000H+ +10.000H2O - log_k +23.87 - delta_h -52.506 #kJ/mol -# Enthalpy of formation: -3340.591 kJ/mol - -analytic 14.67134E+0 00.00000E+0 27.42579E+2 00.00000E+0 00.00000E+0 +Ba(OH)2:8H2O = Ba+2 - 2 H+ + 10 H2O + log_k 23.87 + delta_h -52.506 #kJ/mol +# Enthalpy of formation: -3340.591 kJ/mol + -analytic 14.67134E+0 00E+0 27.42579E+2 00E+0 00E+0 Ba(SeO3)(s) -Ba(SeO3) = +1.000Ba+2 +1.000SeO3-2 - log_k -6.50 #05OLI/NOL - delta_h -5.260 #kJ/mol +Ba(SeO3) = Ba+2 + SeO3-2 + log_k -6.5 #05OLI/NOL + delta_h -5.26 #kJ/mol # Enthalpy of formation: -1036.700 kJ/mol 05OLI/NOL - -analytic -74.21512E-1 00.00000E+0 27.47489E+1 00.00000E+0 00.00000E+0 + -analytic -74.21512E-1 00E+0 27.47489E+1 00E+0 00E+0 Ba(SeO4)(cr) -Ba(SeO4) = +1.000Ba+2 +1.000SeO4-2 - log_k -7.56 #05OLI/NOL - delta_h +5.700 #kJ/mol +Ba(SeO4) = Ba+2 + SeO4-2 + log_k -7.56 #05OLI/NOL + delta_h 5.7 #kJ/mol # Enthalpy of formation: -1144.000 kJ/mol 05OLI/NOL - -analytic -65.61403E-1 00.00000E+0 -29.77317E+1 00.00000E+0 00.00000E+0 + -analytic -65.61403E-1 00E+0 -29.77317E+1 00E+0 00E+0 BaCl2(cr) -BaCl2 = +1.000Ba+2 +2.000Cl- - log_k +2.30 - delta_h -13.760 #kJ/mol +BaCl2 = Ba+2 + 2 Cl- + log_k 2.3 + delta_h -13.76 #kJ/mol # Enthalpy of formation: -855.200 kJ/mol 95SIL/BID - -analytic -11.06485E-2 00.00000E+0 71.87349E+1 00.00000E+0 00.00000E+0 + -analytic -11.06485E-2 00E+0 71.87349E+1 00E+0 00E+0 BaCl2:2H2O(s) -BaCl2:2H2O = +1.000Ba+2 +2.000Cl- +2.000H2O - log_k -0.34 - delta_h +19.420 #kJ/mol -# Enthalpy of formation: -1460.038 kJ/mol - -analytic 30.62238E-1 00.00000E+0 -10.14377E+2 00.00000E+0 00.00000E+0 +BaCl2:2H2O = Ba+2 + 2 Cl- + 2 H2O + log_k -0.34 + delta_h 19.42 #kJ/mol +# Enthalpy of formation: -1460.038 kJ/mol + -analytic 30.62238E-1 00E+0 -10.14377E+2 00E+0 00E+0 BaCl2:H2O(s) -BaCl2:H2O = +1.000Ba+2 +2.000Cl- +1.000H2O - log_k +0.28 - delta_h +5.747 #kJ/mol -# Enthalpy of formation: -1160.536 kJ/mol - -analytic 12.86831E-1 00.00000E+0 -30.01867E+1 00.00000E+0 00.00000E+0 +BaCl2:H2O = Ba+2 + 2 Cl- + H2O + log_k 0.28 + delta_h 5.747 #kJ/mol +# Enthalpy of formation: -1160.536 kJ/mol + -analytic 12.86831E-1 00E+0 -30.01867E+1 00E+0 00E+0 BaF2(cr) -BaF2 = +1.000Ba+2 +2.000F- - log_k -6.32 - delta_h +1.644 #kJ/mol -# Enthalpy of formation: -1207.143 kJ/mol - -analytic -60.31984E-1 00.00000E+0 -85.87210E+0 00.00000E+0 00.00000E+0 +BaF2 = Ba+2 + 2 F- + log_k -6.32 + delta_h 1.644 #kJ/mol +# Enthalpy of formation: -1207.143 kJ/mol + -analytic -60.31984E-1 00E+0 -85.8721E+0 00E+0 00E+0 BaHPO4(s) -BaHPO4 = +1.000Ba+2 -1.000H+ +1.000H2(PO4)- - log_k -0.19 #66SPI/MIK in 76SMI/MAR - delta_h -22.800 #kJ/mol +BaHPO4 = Ba+2 - H+ + H2(PO4)- + log_k -0.19 #66SPI/MIK in 76SMI/MAR + delta_h -22.8 #kJ/mol # Enthalpy of formation: -1814.600 kJ/mol 82WAG/EVA - -analytic -41.84389E-1 00.00000E+0 11.90927E+2 00.00000E+0 00.00000E+0 + -analytic -41.84389E-1 00E+0 11.90927E+2 00E+0 00E+0 BaMoO4(s) -BaMoO4 = +1.000Ba+2 +1.000MoO4-2 - log_k -7.83 - delta_h +13.779 #kJ/mol -# Enthalpy of formation: -1545.578 kJ/mol - -analytic -54.16023E-1 00.00000E+0 -71.97273E+1 00.00000E+0 00.00000E+0 +BaMoO4 = Ba+2 + MoO4-2 + log_k -7.83 + delta_h 13.779 #kJ/mol +# Enthalpy of formation: -1545.578 kJ/mol + -analytic -54.16023E-1 00E+0 -71.97273E+1 00E+0 00E+0 BaO(cr) -BaO = +1.000Ba+2 -2.000H+ +1.000H2O - log_k +48.07 - delta_h -272.530 #kJ/mol +BaO = Ba+2 - 2 H+ + H2O + log_k 48.07 + delta_h -272.53 #kJ/mol # Enthalpy of formation: -548.100 kJ/mol 95SIL/BID - -analytic 32.47935E-2 00.00000E+0 14.23523E+3 00.00000E+0 00.00000E+0 + -analytic 32.47935E-2 00E+0 14.23523E+3 00E+0 00E+0 Barite -Ba(SO4) = +1.000Ba+2 +1.000SO4-2 - log_k -9.97 #85LAN/MEL in 90NOR/PLU; Uncertainty to include available data. - delta_h +26.460 #kJ/mol 85LAN/MEL in 90NOR/PLU -# Enthalpy of formation: -1470.600 kJ/mol - -analytic -53.34407E-1 00.00000E+0 -13.82102E+2 00.00000E+0 00.00000E+0 - -Vm 52.100 +Ba(SO4) = Ba+2 + SO4-2 + log_k -9.97 #85LAN/MEL in 90NOR/PLU; Uncertainty to include available data. + delta_h 26.46 #kJ/mol 85LAN/MEL in 90NOR/PLU +# Enthalpy of formation: -1470.600 kJ/mol + -analytic -53.34407E-1 00E+0 -13.82102E+2 00E+0 00E+0 + -Vm 52.1 BaS(s) -BaS = +1.000Ba+2 -1.000H+ +1.000HS- - log_k +15.66 - delta_h -90.248 #kJ/mol -# Enthalpy of formation: -460.852 kJ/mol - -analytic -15.07709E-2 00.00000E+0 47.13981E+2 00.00000E+0 00.00000E+0 +BaS = Ba+2 - H+ + HS- + log_k 15.66 + delta_h -90.248 #kJ/mol +# Enthalpy of formation: -460.852 kJ/mol + -analytic -15.07709E-2 00E+0 47.13981E+2 00E+0 00E+0 Bassanite -CaSO4:0.5H2O = +1.000Ca+2 +1.000SO4-2 +0.500H2O - log_k -3.92 #06BLA/PIA - delta_h -17.358 #kJ/mol -# Enthalpy of formation: -1577.897 kJ/mol - -analytic -69.60991E-1 00.00000E+0 90.66715E+1 00.00000E+0 00.00000E+0 +CaSO4:0.5H2O = Ca+2 + SO4-2 + 0.5 H2O + log_k -3.92 #06BLA/PIA + delta_h -17.358 #kJ/mol +# Enthalpy of formation: -1577.897 kJ/mol + -analytic -69.60991E-1 00E+0 90.66715E+1 00E+0 00E+0 Bassetite -Fe(UO2)2(PO4)2 = +1.000Fe+2 +2.000UO2+2 -4.000H+ +2.000H2(PO4)- - log_k -1.07 #65MUT/HIR - delta_h -36.645 #kJ/mol -# Enthalpy of formation: -4696.849 kJ/mol - -analytic -74.89928E-1 00.00000E+0 19.14102E+2 00.00000E+0 00.00000E+0 +Fe(UO2)2(PO4)2 = Fe+2 + 2 UO2+2 - 4 H+ + 2 H2(PO4)- + log_k -1.07 #65MUT/HIR + delta_h -36.645 #kJ/mol +# Enthalpy of formation: -4696.849 kJ/mol + -analytic -74.89928E-1 00E+0 19.14102E+2 00E+0 00E+0 Be(cr) -Be = +2.000e- +1.000Be+2 - log_k +66.62 - delta_h -382.800 #kJ/mol +Be = 2 e- + Be+2 + log_k 66.62 + delta_h -382.8 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 89COX/WAG - -analytic -44.36812E-2 00.00000E+0 19.99504E+3 00.00000E+0 00.00000E+0 + -analytic -44.36812E-2 00E+0 19.99504E+3 00E+0 00E+0 Be(OH)2(alpha,cr) -Be(OH)2 = -2.000H+ +2.000H2O +1.000Be+2 - log_k +6.90 #20ÇEV/GAO - delta_h -51.812 #kJ/mol -# Enthalpy of formation: -902.647 kJ/mol - -analytic -21.77073E-1 00.00000E+0 27.06329E+2 00.00000E+0 00.00000E+0 +Be(OH)2 = -2 H+ + 2 H2O + Be+2 + log_k 6.9 #20ÇEV/GAO + delta_h -51.812 #kJ/mol +# Enthalpy of formation: -902.647 kJ/mol + -analytic -21.77073E-1 00E+0 27.06329E+2 00E+0 00E+0 Be(OH)2(beta,cr) -Be(OH)2 = -2.000H+ +2.000H2O +1.000Be+2 - log_k +5.90 #87BRU/GRE - delta_h -45.603 #kJ/mol -# Enthalpy of formation: -908.856 kJ/mol - -analytic -20.89303E-1 00.00000E+0 23.82011E+2 00.00000E+0 00.00000E+0 +Be(OH)2 = -2 H+ + 2 H2O + Be+2 + log_k 5.9 #87BRU/GRE + delta_h -45.603 #kJ/mol +# Enthalpy of formation: -908.856 kJ/mol + -analytic -20.89303E-1 00E+0 23.82011E+2 00E+0 00E+0 BeCl2(alpha,cr) -BeCl2 = +2.000Cl- +1.000Be+2 - log_k +34.42 - delta_h -226.030 #kJ/mol +BeCl2 = 2 Cl- + Be+2 + log_k 34.42 + delta_h -226.03 #kJ/mol # Enthalpy of formation: -490.930 kJ/mol 98CHA - -analytic -51.78756E-1 00.00000E+0 11.80637E+3 00.00000E+0 00.00000E+0 + -analytic -51.78756E-1 00E+0 11.80637E+3 00E+0 00E+0 BeCl2(beta,cr) -BeCl2 = +2.000Cl- +1.000Be+2 - log_k +33.85 - delta_h -220.738 #kJ/mol +BeCl2 = 2 Cl- + Be+2 + log_k 33.85 + delta_h -220.738 #kJ/mol # Enthalpy of formation: -496.222 kJ/mol 98CHA - -analytic -48.21638E-1 00.00000E+0 11.52995E+3 00.00000E+0 00.00000E+0 + -analytic -48.21638E-1 00E+0 11.52995E+3 00E+0 00E+0 Becquerelite(nat) -Ca(UO2)6O4(OH)6:8H2O = +1.000Ca+2 +6.000UO2+2 -14.000H+ +18.000H2O - log_k +29.00 #97CAS/BRU - delta_h -378.310 #kJ/mol +Ca(UO2)6O4(OH)6:8H2O = Ca+2 + 6 UO2+2 - 14 H+ + 18 H2O + log_k 29 #97CAS/BRU + delta_h -378.31 #kJ/mol # Enthalpy of formation: -11423.630kJ/mol 99CHE/EWI - -analytic -37.27707E+0 00.00000E+0 19.76051E+3 00.00000E+0 00.00000E+0 + -analytic -37.27707E+0 00E+0 19.76051E+3 00E+0 00E+0 Becquerelite(syn) -Ca(UO2)6O4(OH)6:8H2O = +1.000Ca+2 +6.000UO2+2 -14.000H+ +18.000H2O - log_k +40.50 #03GUI/FAN - -analytic 40.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ca(UO2)6O4(OH)6:8H2O = Ca+2 + 6 UO2+2 - 14 H+ + 18 H2O + log_k 40.5 #03GUI/FAN + -analytic 40.5E+0 00E+0 00E+0 00E+0 00E+0 BeF2(alfa,cr) -BeF2 = +2.000F- +1.000Be+2 - log_k -6.32 - delta_h -26.746 #kJ/mol +BeF2 = 2 F- + Be+2 + log_k -6.32 + delta_h -26.746 #kJ/mol # Enthalpy of formation: -1026.754 kJ/mol 98CHA - -analytic -11.00570E+0 00.00000E+0 13.97041E+2 00.00000E+0 00.00000E+0 + -analytic -11.0057E+0 00E+0 13.97041E+2 00E+0 00E+0 Beidellite_SBld-1 -Ca0.185K0.104(Si3.574Al0.426)(Al1.812Mg0.090Fe0.112)O10(OH)2 = +0.185Ca+2 +0.090Mg+2 +0.104K+ +0.112Fe+3 +2.238Al+3 -7.704H+ +3.574H4(SiO4) -2.296H2O - log_k +7.58 - delta_h -224.605 #kJ/mol +Ca0.185K0.104(Si3.574Al0.426)(Al1.812Mg0.09Fe0.112)O10(OH)2 = 0.185 Ca+2 + 0.09 Mg+2 + 0.104 K+ + 0.112 Fe+3 + 2.238 Al+3 - 7.704 H+ + 3.574 H4(SiO4) - 2.296 H2O + log_k 7.58 + delta_h -224.605 #kJ/mol # Enthalpy of formation: -5720.690 kJ/mol 12GAI/BLA - -analytic -31.76911E+0 00.00000E+0 11.73194E+3 00.00000E+0 00.00000E+0 - -Vm 137.980 + -analytic -31.76911E+0 00E+0 11.73194E+3 00E+0 00E+0 + -Vm 137.98 Beidellite_SBld-1(4.576H2O) -Ca0.185K0.104Si3.574Al2.238Mg0.090Fe0.112O10(OH)2:4.576H2O = +0.185Ca+2 +0.090Mg+2 +0.104K+ +0.112Fe+3 +2.238Al+3 -7.704H+ +3.574H4(SiO4) +2.280H2O - log_k +4.26 - delta_h -193.803 #kJ/mol +Ca0.185K0.104Si3.574Al2.238Mg0.09Fe0.112O10(OH)2:4.576H2O = 0.185 Ca+2 + 0.09 Mg+2 + 0.104 K+ + 0.112 Fe+3 + 2.238 Al+3 - 7.704 H+ + 3.574 H4(SiO4) + 2.28 H2O + log_k 4.26 + delta_h -193.803 #kJ/mol # Enthalpy of formation: -7059.450 kJ/mol 12GAI/BLA - -analytic -29.69283E+0 00.00000E+0 10.12304E+3 00.00000E+0 00.00000E+0 - -Vm 220.670 + -analytic -29.69283E+0 00E+0 10.12304E+3 00E+0 00E+0 + -Vm 220.67 Beidellite-Ca -Ca0.17Al2.34Si3.66O10(OH)2 = +0.170Ca+2 +2.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O - log_k +5.77 - delta_h -207.635 #kJ/mol +Ca0.17Al2.34Si3.66O10(OH)2 = 0.17 Ca+2 + 2.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O + log_k 5.77 + delta_h -207.635 #kJ/mol # Enthalpy of formation: -5737.910 kJ/mol 15BLA/VIE - -analytic -30.60609E+0 00.00000E+0 10.84553E+3 00.00000E+0 00.00000E+0 - -Vm 134.100 + -analytic -30.60609E+0 00E+0 10.84553E+3 00E+0 00E+0 + -Vm 134.1 Beidellite-K -K0.34Al2.34Si3.66O10(OH)2 = +0.340K+ +2.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O - log_k +4.60 - delta_h -189.102 #kJ/mol +K0.34Al2.34Si3.66O10(OH)2 = 0.34 K+ + 2.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O + log_k 4.6 + delta_h -189.102 #kJ/mol # Enthalpy of formation: -5749.860 kJ/mol 15BLA/VIE - -analytic -28.52925E+0 00.00000E+0 98.77485E+2 00.00000E+0 00.00000E+0 - -Vm 133.220 + -analytic -28.52925E+0 00E+0 98.77485E+2 00E+0 00E+0 + -Vm 133.22 Beidellite-Mg -Mg0.17Al2.34Si3.66O10(OH)2 = +0.170Mg+2 +2.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O - log_k +5.23 - delta_h -208.815 #kJ/mol +Mg0.17Al2.34Si3.66O10(OH)2 = 0.17 Mg+2 + 2.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O + log_k 5.23 + delta_h -208.815 #kJ/mol # Enthalpy of formation: -5723.810 kJ/mol 15BLA/VIE - -analytic -31.35282E+0 00.00000E+0 10.90717E+3 00.00000E+0 00.00000E+0 - -Vm 130.110 + -analytic -31.35282E+0 00E+0 10.90717E+3 00E+0 00E+0 + -Vm 130.11 Beidellite-Na -Na0.34Al2.34Si3.66O10(OH)2 = +0.340Na+ +2.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O - log_k +5.10 - delta_h -197.720 #kJ/mol +Na0.34Al2.34Si3.66O10(OH)2 = 0.34 Na+ + 2.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O + log_k 5.1 + delta_h -197.72 #kJ/mol # Enthalpy of formation: -5737.230 kJ/mol 15BLA/VIE - -analytic -29.53906E+0 00.00000E+0 10.32763E+3 00.00000E+0 00.00000E+0 - -Vm 132.490 + -analytic -29.53906E+0 00E+0 10.32763E+3 00E+0 00E+0 + -Vm 132.49 BeO(cr) -BeO = -2.000H+ +1.000H2O +1.000Be+2 - log_k +6.72 - delta_h -60.276 #kJ/mol +BeO = -2 H+ + H2O + Be+2 + log_k 6.72 + delta_h -60.276 #kJ/mol # Enthalpy of formation: -608.354 kJ/mol 98CHA - -analytic -38.39902E-1 00.00000E+0 31.48435E+2 00.00000E+0 00.00000E+0 + -analytic -38.39902E-1 00E+0 31.48435E+2 00E+0 00E+0 Berlinite -Al(PO4) = +1.000Al+3 -2.000H+ +1.000H2(PO4)- - log_k -0.57 #96FAL/REA - -analytic -57.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Al(PO4) = Al+3 - 2 H+ + H2(PO4)- + log_k -0.57 #96FAL/REA + -analytic -57E-2 00E+0 00E+0 00E+0 00E+0 Berndtite -SnS2 = +1.000Sn+4 -2.000H+ +2.000HS- - log_k -37.56 - delta_h +87.389 #kJ/mol +SnS2 = Sn+4 - 2 H+ + 2 HS- + log_k -37.56 + delta_h 87.389 #kJ/mol # Enthalpy of formation: -151.500 kJ/mol 12GAM/GAJ - -analytic -22.25010E+0 00.00000E+0 -45.64645E+2 00.00000E+0 00.00000E+0 + -analytic -22.2501E+0 00E+0 -45.64645E+2 00E+0 00E+0 Berthierine(FeII) -(Fe2Al)(SiAl)O5(OH)4 = +2.000Fe+2 +2.000Al+3 -10.000H+ +1.000H4(SiO4) +5.000H2O - log_k +34.61 - delta_h -377.274 #kJ/mol +(Fe2Al)(SiAl)O5(OH)4 = 2 Fe+2 + 2 Al+3 - 10 H+ + H4(SiO4) + 5 H2O + log_k 34.61 + delta_h -377.274 #kJ/mol # Enthalpy of formation: -3770.460 kJ/mol 15BLA/VIE - -analytic -31.48557E+0 00.00000E+0 19.70639E+3 00.00000E+0 00.00000E+0 - -Vm 103.860 + -analytic -31.48557E+0 00E+0 19.70639E+3 00E+0 00E+0 + -Vm 103.86 Berthierine(FeIII) -(Fe2.34Fe0.33Al0.33)(Si1.34Al0.66)O5(OH)4 = +0.330Fe+3 +2.340Fe+2 +0.990Al+3 -8.640H+ +1.340H4(SiO4) +3.640H2O - log_k +28.85 - delta_h -301.216 #kJ/mol +(Fe2.34Fe0.33Al0.33)(Si1.34Al0.66)O5(OH)4 = 0.33 Fe+3 + 2.34 Fe+2 + 0.99 Al+3 - 8.64 H+ + 1.34 H4(SiO4) + 3.64 H2O + log_k 28.85 + delta_h -301.216 #kJ/mol # Enthalpy of formation: -3458.030 kJ/mol 15BLA/VIE - -analytic -23.92078E+0 00.00000E+0 15.73361E+3 00.00000E+0 00.00000E+0 - -Vm 103.270 + -analytic -23.92078E+0 00E+0 15.73361E+3 00E+0 00E+0 + -Vm 103.27 Berthierine_ISGS -(Si1.332Al0.668)(Al0.976Fe0.182Fe1.44Mg0.157)O5(OH)4 = +0.157Mg+2 +0.182Fe+3 +1.440Fe+2 +1.644Al+3 -8.672H+ +1.332H4(SiO4) +3.672H2O - log_k +27.94 - delta_h -319.002 #kJ/mol +(Si1.332Al0.668)(Al0.976Fe0.182Fe1.44Mg0.157)O5(OH)4 = 0.157 Mg+2 + 0.182 Fe+3 + 1.44 Fe+2 + 1.644 Al+3 - 8.672 H+ + 1.332 H4(SiO4) + 3.672 H2O + log_k 27.94 + delta_h -319.002 #kJ/mol # Enthalpy of formation: -3774.460 kJ/mol 13BLA/GAI2 - -analytic -27.94675E+0 00.00000E+0 16.66263E+3 00.00000E+0 00.00000E+0 - -Vm 101.160 + -analytic -27.94675E+0 00E+0 16.66263E+3 00E+0 00E+0 + -Vm 101.16 Berthierine_Lorraine -Fe0.608Fe0.936Mg0.37Al1.052Si1.52O5(OH)4 = +0.370Mg+2 +0.936Fe+3 +0.608Fe+2 +1.052Al+3 -7.920H+ +1.520H4(SiO4) +2.920H2O - log_k +1.01 - delta_h -163.677 #kJ/mol +Fe0.608Fe0.936Mg0.37Al1.052Si1.52O5(OH)4 = 0.37 Mg+2 + 0.936 Fe+3 + 0.608 Fe+2 + 1.052 Al+3 - 7.92 H+ + 1.52 H4(SiO4) + 2.92 H2O + log_k 1.01 + delta_h -163.677 #kJ/mol # Enthalpy of formation: -3732.900 kJ/mol 08GAI - -analytic -27.66498E+0 00.00000E+0 85.49445E+2 00.00000E+0 00.00000E+0 - -Vm 103.800 + -analytic -27.66498E+0 00E+0 85.49445E+2 00E+0 00E+0 + -Vm 103.8 BeSO4(alfa,cr) -BeSO4 = +1.000SO4-2 +1.000Be+2 - log_k +6.12 - delta_h -91.340 #kJ/mol +BeSO4 = SO4-2 + Be+2 + log_k 6.12 + delta_h -91.34 #kJ/mol # Enthalpy of formation: -1200.800 kJ/mol 98CHA - -analytic -98.82081E-1 00.00000E+0 47.71020E+2 00.00000E+0 00.00000E+0 + -analytic -98.82081E-1 00E+0 47.7102E+2 00E+0 00E+0 Bieberite -CoSO4:7H2O = +1.000Co+2 +1.000SO4-2 +7.000H2O - log_k -2.35 - delta_h +11.840 #kJ/mol +CoSO4:7H2O = Co+2 + SO4-2 + 7 H2O + log_k -2.35 + delta_h 11.84 #kJ/mol # Enthalpy of formation: -2979.590 kJ/mol 74NAU/RYZ - -analytic -27.57210E-2 00.00000E+0 -61.84463E+1 00.00000E+0 00.00000E+0 + -analytic -27.5721E-2 00E+0 -61.84463E+1 00E+0 00E+0 Bischofite -MgCl2:6H2O = +1.000Mg+2 +2.000Cl- +6.000H2O - log_k +4.46 #84HAR/MOL - delta_h -8.710 #kJ/mol +MgCl2:6H2O = Mg+2 + 2 Cl- + 6 H2O + log_k 4.46 #84HAR/MOL + delta_h -8.71 #kJ/mol # Enthalpy of formation: -2507.430 kJ/mol 84HAR/MOL - -analytic 29.34074E-1 00.00000E+0 45.49550E+1 00.00000E+0 00.00000E+0 + -analytic 29.34074E-1 00E+0 45.4955E+1 00E+0 00E+0 Bloedite -Na2Mg(SO4)2:4H2O = +1.000Mg+2 +2.000Na+ +2.000SO4-2 +4.000H2O - log_k -2.35 #84HAR/MOL - -analytic -23.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Na2Mg(SO4)2:4H2O = Mg+2 + 2 Na+ + 2 SO4-2 + 4 H2O + log_k -2.35 #84HAR/MOL + -analytic -23.5E-1 00E+0 00E+0 00E+0 00E+0 Boehmite -AlO(OH) = +1.000Al+3 -3.000H+ +2.000H2O - log_k +7.62 - delta_h -113.660 #kJ/mol +AlO(OH) = Al+3 - 3 H+ + 2 H2O + log_k 7.62 + delta_h -113.66 #kJ/mol # Enthalpy of formation: -996.400 kJ/mol 95ROB/HEM - -analytic -12.29238E+0 00.00000E+0 59.36875E+2 00.00000E+0 00.00000E+0 + -analytic -12.29238E+0 00E+0 59.36875E+2 00E+0 00E+0 Br2(l) -Br2 = -2.000e- +2.000Br- - log_k -36.39 - delta_h +242.820 #kJ/mol +Br2 = -2 e- + 2 Br- + log_k -36.39 + delta_h 242.82 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 89COX/WAG - -analytic 61.50238E-1 00.00000E+0 -12.68337E+3 00.00000E+0 00.00000E+0 + -analytic 61.50238E-1 00E+0 -12.68337E+3 00E+0 00E+0 Brochantite -Cu4SO4(OH)6 = +4.000Cu+2 -6.000H+ +1.000SO4-2 +6.000H2O - log_k +15.54 - delta_h -176.191 #kJ/mol -# Enthalpy of formation: -2188.527 kJ/mol - -analytic -15.32734E+0 00.00000E+0 92.03097E+2 00.00000E+0 00.00000E+0 +Cu4SO4(OH)6 = 4 Cu+2 - 6 H+ + SO4-2 + 6 H2O + log_k 15.54 + delta_h -176.191 #kJ/mol +# Enthalpy of formation: -2188.527 kJ/mol + -analytic -15.32734E+0 00E+0 92.03097E+2 00E+0 00E+0 Brucite -Mg(OH)2 = +1.000Mg+2 -2.000H+ +2.000H2O - log_k +17.10 #03ALT/MET - delta_h -114.160 #kJ/mol +Mg(OH)2 = Mg+2 - 2 H+ + 2 H2O + log_k 17.1 #03ALT/MET + delta_h -114.16 #kJ/mol # Enthalpy of formation: -924.500 kJ/mol 95ROB/HEM - -analytic -28.99973E-1 00.00000E+0 59.62992E+2 00.00000E+0 00.00000E+0 - -Vm 24.630 + -analytic -28.99973E-1 00E+0 59.62992E+2 00E+0 00E+0 + -Vm 24.63 Brushite -Ca(HPO4):2H2O = +1.000Ca+2 -1.000H+ +1.000H2(PO4)- +2.000H2O - log_k +0.60 #84NAN - delta_h -7.375 #kJ/mol -# Enthalpy of formation: -2409.884 kJ/mol - -analytic -69.20445E-2 00.00000E+0 38.52231E+1 00.00000E+0 00.00000E+0 +Ca(HPO4):2H2O = Ca+2 - H+ + H2(PO4)- + 2 H2O + log_k 0.6 #84NAN + delta_h -7.375 #kJ/mol +# Enthalpy of formation: -2409.884 kJ/mol + -analytic -69.20445E-2 00E+0 38.52231E+1 00E+0 00E+0 Bunsenite -NiO = +1.000Ni+2 -2.000H+ +1.000H2O - log_k +12.48 - delta_h -101.142 #kJ/mol +NiO = Ni+2 - 2 H+ + H2O + log_k 12.48 + delta_h -101.142 #kJ/mol # Enthalpy of formation: -239.700 kJ/mol 05GAM/BUG - -analytic -52.39318E-1 00.00000E+0 52.83015E+2 00.00000E+0 00.00000E+0 + -analytic -52.39318E-1 00E+0 52.83015E+2 00E+0 00E+0 Burkeite -Na6(CO3)(SO4)2 = +6.000Na+ +1.000CO3-2 +2.000SO4-2 - log_k -0.77 #84HAR/MOL - -analytic -77.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Na6(CO3)(SO4)2 = 6 Na+ + CO3-2 + 2 SO4-2 + log_k -0.77 #84HAR/MOL + -analytic -77E-2 00E+0 00E+0 00E+0 00E+0 C(cr) -C = +6.000H+ +4.000e- +1.000CO3-2 -3.000H2O - log_k -32.15 - delta_h +182.260 #kJ/mol +C = 6 H+ + 4 e- + CO3-2 - 3 H2O + log_k -32.15 + delta_h 182.26 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 89COX/WAG - -analytic -21.94186E-2 00.00000E+0 -95.20103E+2 00.00000E+0 00.00000E+0 + -analytic -21.94186E-2 00E+0 -95.20103E+2 00E+0 00E+0 C2SH(alpha) -Ca2(HSiO4)(OH) = +2.000Ca+2 -4.000H+ +1.000H4(SiO4) +1.000H2O - log_k +35.54 - delta_h -198.104 #kJ/mol +Ca2(HSiO4)(OH) = 2 Ca+2 - 4 H+ + H4(SiO4) + H2O + log_k 35.54 + delta_h -198.104 #kJ/mol # Enthalpy of formation: -2634.920 kJ/mol 10BLA/BOU1 - -analytic 83.36690E-2 00.00000E+0 10.34769E+3 00.00000E+0 00.00000E+0 - -Vm 71.120 + -analytic 83.3669E-2 00E+0 10.34769E+3 00E+0 00E+0 + -Vm 71.12 C3AH6 -Ca3Al2(OH)12 = +3.000Ca+2 +2.000Al+3 -12.000H+ +12.000H2O - log_k +80.32 #10BLA/BOU2 - delta_h -584.260 #kJ/mol +Ca3Al2(OH)12 = 3 Ca+2 + 2 Al+3 - 12 H+ + 12 H2O + log_k 80.32 #10BLA/BOU2 + delta_h -584.26 #kJ/mol # Enthalpy of formation: -5551.500 kJ/mol 99SCH/NAV - -analytic -22.03796E+0 00.00000E+0 30.51803E+3 00.00000E+0 00.00000E+0 - -Vm 149.520 + -analytic -22.03796E+0 00E+0 30.51803E+3 00E+0 00E+0 + -Vm 149.52 C3FH6 -Ca3Fe2(OH)12 = +3.000Ca+2 +2.000Fe+3 -12.000H+ +12.000H2O - log_k +72.33 - delta_h -511.482 #kJ/mol +Ca3Fe2(OH)12 = 3 Ca+2 + 2 Fe+3 - 12 H+ + 12 H2O + log_k 72.33 + delta_h -511.482 #kJ/mol # Enthalpy of formation: -4647.590 kJ/mol 10BLA/BOU2 - -analytic -17.27780E+0 00.00000E+0 26.71657E+3 00.00000E+0 00.00000E+0 - -Vm 154.500 + -analytic -17.2778E+0 00E+0 26.71657E+3 00E+0 00E+0 + -Vm 154.5 C4AH13 -Ca4Al2(OH)14:6H2O = +4.000Ca+2 +2.000Al+3 -14.000H+ +20.000H2O - log_k +103.65 #10BLA/BOU2 - delta_h -647.400 #kJ/mol +Ca4Al2(OH)14:6H2O = 4 Ca+2 + 2 Al+3 - 14 H+ + 20 H2O + log_k 103.65 #10BLA/BOU2 + delta_h -647.4 #kJ/mol # Enthalpy of formation: -8318.000 kJ/mol 76HOU/STE - -analytic -97.69611E-1 00.00000E+0 33.81606E+3 00.00000E+0 00.00000E+0 - -Vm 269.200 + -analytic -97.69611E-1 00E+0 33.81606E+3 00E+0 00E+0 + -Vm 269.2 C4FH13 -Ca4Fe2(OH)14:6H2O = +4.000Ca+2 +2.000Fe+3 -14.000H+ +20.000H2O - log_k +95.08 - delta_h -571.312 #kJ/mol +Ca4Fe2(OH)14:6H2O = 4 Ca+2 + 2 Fe+3 - 14 H+ + 20 H2O + log_k 95.08 + delta_h -571.312 #kJ/mol # Enthalpy of formation: -7417.400 kJ/mol 10BLA/BOU2 - -analytic -50.09566E-1 00.00000E+0 29.84170E+3 00.00000E+0 00.00000E+0 - -Vm 274.400 + -analytic -50.09566E-1 00E+0 29.8417E+3 00E+0 00E+0 + -Vm 274.4 Ca(Adipate)(s) -Ca(Adipate) = +1.000Ca+2 +1.000Adipate-2 - log_k -3.30 #12GRI/GAR2 - -analytic -33.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ca(Adipate) = Ca+2 + Adipate-2 + log_k -3.3 #12GRI/GAR2 + -analytic -33E-1 00E+0 00E+0 00E+0 00E+0 Ca(cr) -Ca = +1.000Ca+2 +2.000e- - log_k +96.85 - delta_h -543.000 #kJ/mol +Ca = Ca+2 + 2 e- + log_k 96.85 + delta_h -543 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 89COX/WAG - -analytic 17.20484E-1 00.00000E+0 28.36287E+3 00.00000E+0 00.00000E+0 + -analytic 17.20484E-1 00E+0 28.36287E+3 00E+0 00E+0 Ca(HGlu)2(s) -Ca(HGlu)2 = +1.000Ca+2 +2.000HGlu- - log_k -4.19 #99VAN/GLA - -analytic -41.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ca(HGlu)2 = Ca+2 + 2 HGlu- + log_k -4.19 #99VAN/GLA + -analytic -41.9E-1 00E+0 00E+0 00E+0 00E+0 Ca(HIsa)2(cr) -Ca(HIsa)2 = +1.000Ca+2 +2.000HIsa- - log_k -6.40 #05HUM/AND - -analytic -64.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ca(HIsa)2 = Ca+2 + 2 HIsa- + log_k -6.4 #05HUM/AND + -analytic -64E-1 00E+0 00E+0 00E+0 00E+0 Ca(HPO4)(s) -Ca(HPO4) = +1.000Ca+2 -1.000H+ +1.000H2(PO4)- - log_k +0.30 #84NAN - delta_h -24.098 #kJ/mol -# Enthalpy of formation: -1821.502 kJ/mol - -analytic -39.21788E-1 00.00000E+0 12.58726E+2 00.00000E+0 00.00000E+0 +Ca(HPO4) = Ca+2 - H+ + H2(PO4)- + log_k 0.3 #84NAN + delta_h -24.098 #kJ/mol +# Enthalpy of formation: -1821.502 kJ/mol + -analytic -39.21788E-1 00E+0 12.58726E+2 00E+0 00E+0 Ca(NO3)2(s) -Ca(NO3)2 = +1.000Ca+2 +2.000NO3- - log_k +5.89 #96FAL/REA - -analytic 58.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ca(NO3)2 = Ca+2 + 2 NO3- + log_k 5.89 #96FAL/REA + -analytic 58.9E-1 00E+0 00E+0 00E+0 00E+0 Ca(Ox):2H2O(s) -Ca(Ox):2H2O = +1.000Ca+2 +1.000Ox-2 +2.000H2O - log_k -8.30 #05HUM/AND - delta_h +25.200 #kJ/mol 05HUM/AND -# Enthalpy of formation: -1970.520 kJ/mol - -analytic -38.85150E-1 00.00000E+0 -13.16288E+2 00.00000E+0 00.00000E+0 +Ca(Ox):2H2O = Ca+2 + Ox-2 + 2 H2O + log_k -8.3 #05HUM/AND + delta_h 25.2 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1970.520 kJ/mol + -analytic -38.8515E-1 00E+0 -13.16288E+2 00E+0 00E+0 Ca(Ox):3H2O(s) -Ca(Ox):3H2O = +1.000Ca+2 +1.000Ox-2 +3.000H2O - log_k -8.19 #05HUM/AND - delta_h +29.700 #kJ/mol 05HUM/AND -# Enthalpy of formation: -2260.850 kJ/mol - -analytic -29.86783E-1 00.00000E+0 -15.51339E+2 00.00000E+0 00.00000E+0 +Ca(Ox):3H2O = Ca+2 + Ox-2 + 3 H2O + log_k -8.19 #05HUM/AND + delta_h 29.7 #kJ/mol 05HUM/AND +# Enthalpy of formation: -2260.850 kJ/mol + -analytic -29.86783E-1 00E+0 -15.51339E+2 00E+0 00E+0 Ca(Ox):H2O(s) -Ca(Ox):H2O = +1.000Ca+2 +1.000Ox-2 +1.000H2O - log_k -8.73 #05HUM/AND - delta_h +21.500 #kJ/mol 05HUM/AND -# Enthalpy of formation: -1680.990 kJ/mol - -analytic -49.63362E-1 00.00000E+0 -11.23023E+2 00.00000E+0 00.00000E+0 +Ca(Ox):H2O = Ca+2 + Ox-2 + H2O + log_k -8.73 #05HUM/AND + delta_h 21.5 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1680.990 kJ/mol + -analytic -49.63362E-1 00E+0 -11.23023E+2 00E+0 00E+0 Ca(SeO3):H2O(s) -Ca(SeO3):H2O = +1.000Ca+2 +1.000SeO3-2 +1.000H2O - log_k -6.40 #05OLI/NOL - delta_h -11.190 #kJ/mol +Ca(SeO3):H2O = Ca+2 + SeO3-2 + H2O + log_k -6.4 #05OLI/NOL + delta_h -11.19 #kJ/mol # Enthalpy of formation: -1324.800 kJ/mol 05OLI/NOL - -analytic -83.60404E-1 00.00000E+0 58.44944E+1 00.00000E+0 00.00000E+0 + -analytic -83.60404E-1 00E+0 58.44944E+1 00E+0 00E+0 Ca(SeO4):2H2O(s) -Ca(SeO4):2H2O = +1.000Ca+2 +1.000SeO4-2 +2.000H2O - log_k -2.68 #05OLI/NOL - delta_h -9.160 #kJ/mol +Ca(SeO4):2H2O = Ca+2 + SeO4-2 + 2 H2O + log_k -2.68 #05OLI/NOL + delta_h -9.16 #kJ/mol # Enthalpy of formation: -1709.000 kJ/mol 05OLI/NOL - -analytic -42.84763E-1 00.00000E+0 47.84601E+1 00.00000E+0 00.00000E+0 + -analytic -42.84763E-1 00E+0 47.84601E+1 00E+0 00E+0 Ca(SO3)(s) -Ca(SO3) = +1.000Ca+2 +1.000SO3-2 - log_k -6.50 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) - -analytic -65.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ca(SO3) = Ca+2 + SO3-2 + log_k -6.5 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 (provient de la base 0391 MINEQL- PSY) + -analytic -65E-1 00E+0 00E+0 00E+0 00E+0 Ca0.5NpO2(OH)2:1.3H2O(cr) -Ca0.5NpO2(OH)2:1.3H2O = +0.500Ca+2 +1.000NpO2+ -2.000H+ +3.300H2O - log_k +12.30 #20GRE/GAO - -analytic 12.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ca0.5NpO2(OH)2:1.3H2O = 0.5 Ca+2 + NpO2+ - 2 H+ + 3.3 H2O + log_k 12.3 #20GRE/GAO + -analytic 12.3E+0 00E+0 00E+0 00E+0 00E+0 Ca2(Pyrophos)(s) -Ca2(Pyrophos) = +2.000Ca+2 +1.000Pyrophos-4 - log_k -15.50 #88CHA/NEW - -analytic -15.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ca2(Pyrophos) = 2 Ca+2 + Pyrophos-4 + log_k -15.5 #88CHA/NEW + -analytic -15.5E+0 00E+0 00E+0 00E+0 00E+0 Ca2Cl2(OH)2:H2O(s) -Ca2Cl2(OH)2:H2O = +2.000Ca+2 -2.000H+ +2.000Cl- +3.000H2O - log_k +26.53 #84HAR/MOL - -analytic 26.53000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ca2Cl2(OH)2:H2O = 2 Ca+2 - 2 H+ + 2 Cl- + 3 H2O + log_k 26.53 #84HAR/MOL + -analytic 26.53E+0 00E+0 00E+0 00E+0 00E+0 Ca2Fe2O5(s) -Ca2Fe2O5 = +2.000Ca+2 +2.000Fe+3 -10.000H+ +5.000H2O - log_k +56.74 - delta_h -476.962 #kJ/mol +Ca2Fe2O5 = 2 Ca+2 + 2 Fe+3 - 10 H+ + 5 H2O + log_k 56.74 + delta_h -476.962 #kJ/mol # Enthalpy of formation: -2138.300 kJ/mol 95ROB/HEM - -analytic -26.82016E+0 00.00000E+0 24.91346E+3 00.00000E+0 00.00000E+0 + -analytic -26.82016E+0 00E+0 24.91346E+3 00E+0 00E+0 Ca2ZrSi3O12(cr) -Ca2ZrSi3O12 = +2.000Ca+2 -12.000H+ -4.000e- +3.000H4(SiO4) +1.000Zr+4 - log_k -68.27 - delta_h +204.918 #kJ/mol +Ca2ZrSi3O12 = 2 Ca+2 - 12 H+ - 4 e- + 3 H4(SiO4) + Zr+4 + log_k -68.27 + delta_h 204.918 #kJ/mol # Enthalpy of formation: -6283.000 kJ/mol 05BRO/CUR - -analytic -32.36991E+0 00.00000E+0 -10.70361E+3 00.00000E+0 00.00000E+0 + -analytic -32.36991E+0 00E+0 -10.70361E+3 00E+0 00E+0 Ca3(AsO4)2:xH2O -Ca3(AsO4)2 = +3.000Ca+2 +2.000AsO4-3 - log_k -21.00 #11GRI/COL4 - -analytic -21.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ca3(AsO4)2 = 3 Ca+2 + 2 AsO4-3 + log_k -21 #11GRI/COL4 + -analytic -21E+0 00E+0 00E+0 00E+0 00E+0 Ca3(Cit)2:4H2O(s) -Ca3(Cit)2:4H2O = +3.000Ca+2 +2.000Cit-3 +4.000H2O - log_k -17.90 #05HUM/AND - -analytic -17.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ca3(Cit)2:4H2O = 3 Ca+2 + 2 Cit-3 + 4 H2O + log_k -17.9 #05HUM/AND + -analytic -17.9E+0 00E+0 00E+0 00E+0 00E+0 Ca3(PO4)2(alfa) -Ca3(PO4)2 = +3.000Ca+2 -4.000H+ +2.000H2(PO4)- - log_k +10.22 #84NAN - delta_h -125.300 #kJ/mol -# Enthalpy of formation: -4108.898 kJ/mol - -analytic -11.73162E+0 00.00000E+0 65.44875E+2 00.00000E+0 00.00000E+0 +Ca3(PO4)2 = 3 Ca+2 - 4 H+ + 2 H2(PO4)- + log_k 10.22 #84NAN + delta_h -125.3 #kJ/mol +# Enthalpy of formation: -4108.898 kJ/mol + -analytic -11.73162E+0 00E+0 65.44875E+2 00E+0 00E+0 Ca3B2O6(s) -Ca3B2O6 = +3.000Ca+2 -4.000H+ +2.000B(OH)4- -2.000H2O - log_k +40.58 - delta_h -318.306 #kJ/mol -# Enthalpy of formation: -3429.266 kJ/mol - -analytic -15.18482E+0 00.00000E+0 16.62628E+3 00.00000E+0 00.00000E+0 +Ca3B2O6 = 3 Ca+2 - 4 H+ + 2 B(OH)4- - 2 H2O + log_k 40.58 + delta_h -318.306 #kJ/mol +# Enthalpy of formation: -3429.266 kJ/mol + -analytic -15.18482E+0 00E+0 16.62628E+3 00E+0 00E+0 Ca3ZrSi2O9(cr) -Ca3ZrSi2O9 = +3.000Ca+2 -10.000H+ +2.000H4(SiO4) +1.000Zr+4 +1.000H2O - log_k +47.87 - delta_h -416.718 #kJ/mol +Ca3ZrSi2O9 = 3 Ca+2 - 10 H+ + 2 H4(SiO4) + Zr+4 + H2O + log_k 47.87 + delta_h -416.718 #kJ/mol # Enthalpy of formation: -5029.000 kJ/mol 05BRO/CUR - -analytic -25.13586E+0 00.00000E+0 21.76670E+3 00.00000E+0 00.00000E+0 + -analytic -25.13586E+0 00E+0 21.7667E+3 00E+0 00E+0 Ca4Al2O6(CrO4):15H2O(s) -Ca4Al2O6(CrO4):15H2O = +4.000Ca+2 +2.000Al+3 -12.000H+ +1.000CrO4-2 +21.000H2O - log_k +71.36 #01PER/PAL - delta_h -545.980 #kJ/mol 01PER/PAL -# Enthalpy of formation: -9584.250 kJ/mol - -analytic -24.29159E+0 00.00000E+0 28.51852E+3 00.00000E+0 00.00000E+0 +Ca4Al2O6(CrO4):15H2O = 4 Ca+2 + 2 Al+3 - 12 H+ + CrO4-2 + 21 H2O + log_k 71.36 #01PER/PAL + delta_h -545.98 #kJ/mol 01PER/PAL +# Enthalpy of formation: -9584.250 kJ/mol + -analytic -24.29159E+0 00E+0 28.51852E+3 00E+0 00E+0 Ca4Cl2(OH)6:13H2O(s) -Ca4Cl2(OH)6:13H2O = +4.000Ca+2 -6.000H+ +2.000Cl- +19.000H2O - log_k +68.73 #84HAR/MOL - delta_h -271.930 #kJ/mol +Ca4Cl2(OH)6:13H2O = 4 Ca+2 - 6 H+ + 2 Cl- + 19 H2O + log_k 68.73 #84HAR/MOL + delta_h -271.93 #kJ/mol # Enthalpy of formation: -7665.000 kJ/mol 82WAG/EVA - -analytic 21.08991E+0 00.00000E+0 14.20389E+3 00.00000E+0 00.00000E+0 + -analytic 21.08991E+0 00E+0 14.20389E+3 00E+0 00E+0 Ca4H(PO4)3:2.5H2O(s) -Ca4H(PO4)3:2.5H2O = +4.000Ca+2 -5.000H+ +3.000H2(PO4)- +2.500H2O - log_k +11.81 #84NAN - -analytic 11.81000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ca4H(PO4)3:2.5H2O = 4 Ca+2 - 5 H+ + 3 H2(PO4)- + 2.5 H2O + log_k 11.81 #84NAN + -analytic 11.81E+0 00E+0 00E+0 00E+0 00E+0 Ca6(Al(OH)6)2(CrO4)3:26H2O(s) -Ca6(Al(OH)6)2(CrO4)3:26H2O = +6.000Ca+2 +2.000Al+3 -12.000H+ +3.000CrO4-2 +38.000H2O - log_k +60.28 #00PER/PAL - delta_h -509.590 #kJ/mol 00PER/PAL -# Enthalpy of formation: -17323.750kJ/mol - -analytic -28.99634E+0 00.00000E+0 26.61774E+3 00.00000E+0 00.00000E+0 +Ca6(Al(OH)6)2(CrO4)3:26H2O = 6 Ca+2 + 2 Al+3 - 12 H+ + 3 CrO4-2 + 38 H2O + log_k 60.28 #00PER/PAL + delta_h -509.59 #kJ/mol 00PER/PAL +# Enthalpy of formation: -17323.750kJ/mol + -analytic -28.99634E+0 00E+0 26.61774E+3 00E+0 00E+0 CaB2O4(s) -CaB2O4 = +1.000Ca+2 +2.000B(OH)4- -4.000H2O - log_k -2.18 - delta_h -58.894 #kJ/mol -# Enthalpy of formation: -2031.019 kJ/mol - -analytic -12.49779E+0 00.00000E+0 30.76248E+2 00.00000E+0 00.00000E+0 +CaB2O4 = Ca+2 + 2 B(OH)4- - 4 H2O + log_k -2.18 + delta_h -58.894 #kJ/mol +# Enthalpy of formation: -2031.019 kJ/mol + -analytic -12.49779E+0 00E+0 30.76248E+2 00E+0 00E+0 CaB4O7(s) -CaB4O7 = +1.000Ca+2 +2.000H+ +4.000B(OH)4- -9.000H2O - log_k -23.44 - delta_h +9.371 #kJ/mol -# Enthalpy of formation: -3360.367 kJ/mol - -analytic -21.79827E+0 00.00000E+0 -48.94814E+1 00.00000E+0 00.00000E+0 +CaB4O7 = Ca+2 + 2 H+ + 4 B(OH)4- - 9 H2O + log_k -23.44 + delta_h 9.371 #kJ/mol +# Enthalpy of formation: -3360.367 kJ/mol + -analytic -21.79827E+0 00E+0 -48.94814E+1 00E+0 00E+0 CaCl2:2H2O(cr) -CaCl2:2H2O = +1.000Ca+2 +2.000Cl- +2.000H2O - log_k +7.95 - delta_h -44.790 #kJ/mol +CaCl2:2H2O = Ca+2 + 2 Cl- + 2 H2O + log_k 7.95 + delta_h -44.79 #kJ/mol # Enthalpy of formation: -1404.030 kJ/mol 87GAR/PAR - -analytic 10.31288E-2 00.00000E+0 23.39545E+2 00.00000E+0 00.00000E+0 + -analytic 10.31288E-2 00E+0 23.39545E+2 00E+0 00E+0 CaCl2:4H2O(cr) -CaCl2:4H2O = +1.000Ca+2 +2.000Cl- +4.000H2O - log_k +5.35 - delta_h -11.310 #kJ/mol +CaCl2:4H2O = Ca+2 + 2 Cl- + 4 H2O + log_k 5.35 + delta_h -11.31 #kJ/mol # Enthalpy of formation: -2009.170 kJ/mol 87GAR/PAR - -analytic 33.68573E-1 00.00000E+0 59.07624E+1 00.00000E+0 00.00000E+0 + -analytic 33.68573E-1 00E+0 59.07624E+1 00E+0 00E+0 CaCl2:H2O(s) -CaCl2:H2O = +1.000Ca+2 +2.000Cl- +1.000H2O - log_k +7.85 - delta_h -52.160 #kJ/mol +CaCl2:H2O = Ca+2 + 2 Cl- + H2O + log_k 7.85 + delta_h -52.16 #kJ/mol # Enthalpy of formation: -1110.830 kJ/mol 87GAR/PAR - -analytic -12.88040E-1 00.00000E+0 27.24507E+2 00.00000E+0 00.00000E+0 + -analytic -12.8804E-1 00E+0 27.24507E+2 00E+0 00E+0 CaCO3:H2O(s) -CaCO3:H2O = +1.000Ca+2 +1.000CO3-2 +1.000H2O - log_k -7.60 #73HUL/TUR - delta_h -5.770 #kJ/mol +CaCO3:H2O = Ca+2 + CO3-2 + H2O + log_k -7.6 #73HUL/TUR + delta_h -5.77 #kJ/mol # Enthalpy of formation: -1498.290 kJ/mol 73HUL/TUR - -analytic -86.10861E-1 00.00000E+0 30.13881E+1 00.00000E+0 00.00000E+0 + -analytic -86.10861E-1 00E+0 30.13881E+1 00E+0 00E+0 CaCrO4(s) -CaCrO4 = +1.000Ca+2 +1.000CrO4-2 - log_k -3.15 #03DEA - delta_h -22.807 #kJ/mol -# Enthalpy of formation: -1399.193 kJ/mol - -analytic -71.45615E-1 00.00000E+0 11.91293E+2 00.00000E+0 00.00000E+0 +CaCrO4 = Ca+2 + CrO4-2 + log_k -3.15 #03DEA + delta_h -22.807 #kJ/mol +# Enthalpy of formation: -1399.193 kJ/mol + -analytic -71.45615E-1 00E+0 11.91293E+2 00E+0 00E+0 Cadmoselite -CdSe = +1.000Cd+2 -1.000H+ +1.000HSe- - log_k -18.68 - delta_h +81.480 #kJ/mol +CdSe = Cd+2 - H+ + HSe- + log_k -18.68 + delta_h 81.48 #kJ/mol # Enthalpy of formation: -143.100 kJ/mol 05OLI/NOL - -analytic -44.05317E-1 00.00000E+0 -42.55997E+2 00.00000E+0 00.00000E+0 + -analytic -44.05317E-1 00E+0 -42.55997E+2 00E+0 00E+0 CaF2:6H2O(s) -CaF2:6H2O = +1.000Ca+2 +2.000F- +6.000H2O - log_k -5.48 #96FAL/REA - -analytic -54.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +CaF2:6H2O = Ca+2 + 2 F- + 6 H2O + log_k -5.48 #96FAL/REA + -analytic -54.8E-1 00E+0 00E+0 00E+0 00E+0 CaFe2O4(s) -CaFe2O4 = +1.000Ca+2 +2.000Fe+3 -8.000H+ +4.000H2O - log_k +21.24 #79ROB - delta_h -263.980 #kJ/mol 79ROB -# Enthalpy of formation: -1522.452 kJ/mol - -analytic -25.00731E+0 00.00000E+0 13.78864E+3 00.00000E+0 00.00000E+0 +CaFe2O4 = Ca+2 + 2 Fe+3 - 8 H+ + 4 H2O + log_k 21.24 #79ROB + delta_h -263.98 #kJ/mol 79ROB +# Enthalpy of formation: -1522.452 kJ/mol + -analytic -25.00731E+0 00E+0 13.78864E+3 00E+0 00E+0 CaI2(s) -CaI2 = +1.000Ca+2 +2.000I- - log_k +22.50 #96FAL/REA - -analytic 22.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +CaI2 = Ca+2 + 2 I- + log_k 22.5 #96FAL/REA + -analytic 22.5E+0 00E+0 00E+0 00E+0 00E+0 Calcite -CaCO3 = +1.000Ca+2 +1.000CO3-2 - log_k -8.48 #82PLUM/BUS - delta_h -10.620 #kJ/mol 82PLUM/BUS -# Enthalpy of formation: -1207.610 kJ/mol - -analytic -10.34054E+0 00.00000E+0 55.47212E+1 00.00000E+0 00.00000E+0 - -Vm 36.930 +CaCO3 = Ca+2 + CO3-2 + log_k -8.48 #82PLUM/BUS + delta_h -10.62 #kJ/mol 82PLUM/BUS +# Enthalpy of formation: -1207.610 kJ/mol + -analytic -10.34054E+0 00E+0 55.47212E+1 00E+0 00E+0 + -Vm 36.93 CaMg3(CO3)4(s) -CaMg3(CO3)4 = +1.000Ca+2 +3.000Mg+2 +4.000CO3-2 - log_k -30.81 - delta_h -112.340 #kJ/mol +CaMg3(CO3)4 = Ca+2 + 3 Mg+2 + 4 CO3-2 + log_k -30.81 + delta_h -112.34 #kJ/mol # Enthalpy of formation: -4532.580 kJ/mol 73HEM/ROB - -analytic -50.49112E+0 00.00000E+0 58.67927E+2 00.00000E+0 00.00000E+0 + -analytic -50.49112E+0 00E+0 58.67927E+2 00E+0 00E+0 CaMoO4(s) -CaMoO4 = +1.000Ca+2 +1.000MoO4-2 - log_k -7.90 - delta_h +1.427 #kJ/mol -# Enthalpy of formation: -1541.427 kJ/mol - -analytic -76.50000E-1 00.00000E+0 -74.53740E+0 00.00000E+0 00.00000E+0 +CaMoO4 = Ca+2 + MoO4-2 + log_k -7.9 + delta_h 1.427 #kJ/mol +# Enthalpy of formation: -1541.427 kJ/mol + -analytic -76.5E-1 00E+0 -74.5374E+0 00E+0 00E+0 CaO(cr) -CaO = +1.000Ca+2 -2.000H+ +1.000H2O - log_k +32.70 - delta_h -193.910 #kJ/mol +CaO = Ca+2 - 2 H+ + H2O + log_k 32.7 + delta_h -193.91 #kJ/mol # Enthalpy of formation: -634.920 kJ/mol 89COX/WAG - -analytic -12.71574E-1 00.00000E+0 10.12862E+3 00.00000E+0 00.00000E+0 + -analytic -12.71574E-1 00E+0 10.12862E+3 00E+0 00E+0 Carnallite -KMgCl3:6H2O = +1.000Mg+2 +1.000K+ +3.000Cl- +6.000H2O - log_k +4.33 #84HAR/MOL - delta_h +9.339 #kJ/mol +KMgCl3:6H2O = Mg+2 + K+ + 3 Cl- + 6 H2O + log_k 4.33 #84HAR/MOL + delta_h 9.339 #kJ/mol # Enthalpy of formation: -2944.699 kJ/mol 74NAU/RYZ - -analytic 59.66123E-1 00.00000E+0 -48.78099E+1 00.00000E+0 00.00000E+0 + -analytic 59.66123E-1 00E+0 -48.78099E+1 00E+0 00E+0 CaSn(OH)6(s) -CaSn(OH)6 = +1.000Ca+2 +1.000Sn+4 -6.000H+ +6.000H2O - log_k -0.74 #Log Kº estimated as the mean value of data in 00LOT/OCH2 (uncertainty to include both values) recalculated using values of Sn(OH)6-2 selected in this work - -analytic -74.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +CaSn(OH)6 = Ca+2 + Sn+4 - 6 H+ + 6 H2O + log_k -0.74 #Log Kº estimated as the mean value of data in 00LOT/OCH2 (uncertainty to include both values) recalculated using values of Sn(OH)6-2 selected in this work + -analytic -74E-2 00E+0 00E+0 00E+0 00E+0 Cassiterite -SnO2 = +1.000Sn+4 -4.000H+ +2.000H2O - log_k -15.60 - delta_h -25.541 #kJ/mol +SnO2 = Sn+4 - 4 H+ + 2 H2O + log_k -15.6 + delta_h -25.541 #kJ/mol # Enthalpy of formation: -577.630 kJ/mol 12GAM/GAJ - -analytic -20.07459E+0 00.00000E+0 13.34099E+2 00.00000E+0 00.00000E+0 + -analytic -20.07459E+0 00E+0 13.34099E+2 00E+0 00E+0 Cattierite -CoS2 = +1.000Co+2 -2.000H+ -2.000e- +2.000HS- - log_k -19.98 - delta_h +60.700 #kJ/mol +CoS2 = Co+2 - 2 H+ - 2 e- + 2 HS- + log_k -19.98 + delta_h 60.7 #kJ/mol # Enthalpy of formation: -150.900 kJ/mol 95ROB/HEM - -analytic -93.45816E-1 00.00000E+0 -31.70582E+2 00.00000E+0 00.00000E+0 + -analytic -93.45816E-1 00E+0 -31.70582E+2 00E+0 00E+0 CaU2O7:3H2O(cr) -CaU2O7:3H2O = +1.000Ca+2 +2.000UO2+2 -6.000H+ +6.000H2O - log_k +23.40 #05ALT/NEC - -analytic 23.40000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +CaU2O7:3H2O = Ca+2 + 2 UO2+2 - 6 H+ + 6 H2O + log_k 23.4 #05ALT/NEC + -analytic 23.4E+0 00E+0 00E+0 00E+0 00E+0 Cd(CO3)(s) -Cd(CO3) = +1.000Cd+2 +1.000CO3-2 - log_k -12.10 #91RAI/FEL1 - delta_h +1.482 #kJ/mol -# Enthalpy of formation: -752.633 kJ/mol - -analytic -11.84036E+0 00.00000E+0 -77.41025E+0 00.00000E+0 00.00000E+0 +Cd(CO3) = Cd+2 + CO3-2 + log_k -12.1 #91RAI/FEL1 + delta_h 1.482 #kJ/mol +# Enthalpy of formation: -752.633 kJ/mol + -analytic -11.84036E+0 00E+0 -77.41025E+0 00E+0 00E+0 Cd(cr) -Cd = +1.000Cd+2 +2.000e- - log_k +13.62 - delta_h -75.920 #kJ/mol +Cd = Cd+2 + 2 e- + log_k 13.62 + delta_h -75.92 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 89COX/WAG - -analytic 31.93869E-2 00.00000E+0 39.65578E+2 00.00000E+0 00.00000E+0 + -analytic 31.93869E-2 00E+0 39.65578E+2 00E+0 00E+0 Cd(OH)2(s) -Cd(OH)2 = +1.000Cd+2 -2.000H+ +2.000H2O - log_k +13.86 #91RAI/FEL1 - delta_h -87.730 #kJ/mol -# Enthalpy of formation: -559.850 kJ/mol - -analytic -15.09636E-1 00.00000E+0 45.82457E+2 00.00000E+0 00.00000E+0 +Cd(OH)2 = Cd+2 - 2 H+ + 2 H2O + log_k 13.86 #91RAI/FEL1 + delta_h -87.73 #kJ/mol +# Enthalpy of formation: -559.850 kJ/mol + -analytic -15.09636E-1 00E+0 45.82457E+2 00E+0 00E+0 Cd(SO4)(cr) -Cd(SO4) = +1.000Cd+2 +1.000SO4-2 - log_k -0.16 - delta_h -51.980 #kJ/mol +Cd(SO4) = Cd+2 + SO4-2 + log_k -0.16 + delta_h -51.98 #kJ/mol # Enthalpy of formation: -933.280 kJ/mol 82WAG/EVA - -analytic -92.66505E-1 00.00000E+0 27.15104E+2 00.00000E+0 00.00000E+0 + -analytic -92.66505E-1 00E+0 27.15104E+2 00E+0 00E+0 Cd(SO4):2.67H2O(cr) -Cd(SO4):2.67H2O = +1.000Cd+2 +1.000SO4-2 +2.670H2O - log_k -1.55 - delta_h -20.126 #kJ/mol +Cd(SO4):2.67H2O = Cd+2 + SO4-2 + 2.67 H2O + log_k -1.55 + delta_h -20.126 #kJ/mol # Enthalpy of formation: -1728.300 kJ/mol 89COX/WAG - -analytic -50.75924E-1 00.00000E+0 10.51254E+2 00.00000E+0 00.00000E+0 + -analytic -50.75924E-1 00E+0 10.51254E+2 00E+0 00E+0 Cd3(AsO4)2(s) -Cd3(AsO4)2 = +3.000Cd+2 +2.000AsO4-3 - log_k -32.62 - -analytic -32.62000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Cd3(AsO4)2 = 3 Cd+2 + 2 AsO4-3 + log_k -32.62 + -analytic -32.62E+0 00E+0 00E+0 00E+0 00E+0 Cd3(PO4)2(s) -Cd3(PO4)2 = +3.000Cd+2 -4.000H+ +2.000H2(PO4)- - log_k +8.97 - delta_h -206.960 #kJ/mol +Cd3(PO4)2 = 3 Cd+2 - 4 H+ + 2 H2(PO4)- + log_k 8.97 + delta_h -206.96 #kJ/mol # Enthalpy of formation: -2626.000 kJ/mol 01BEN/JEM - -analytic -27.28784E+0 00.00000E+0 10.81027E+3 00.00000E+0 00.00000E+0 + -analytic -27.28784E+0 00E+0 10.81027E+3 00E+0 00E+0 Cd5(PO4)3Cl(cr) -Cd5(PO4)3Cl = +5.000Cd+2 -6.000H+ +1.000Cl- +3.000H2(PO4)- - log_k +12.67 - -analytic 12.67000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Cd5(PO4)3Cl = 5 Cd+2 - 6 H+ + Cl- + 3 H2(PO4)- + log_k 12.67 + -analytic 12.67E+0 00E+0 00E+0 00E+0 00E+0 Cd5(PO4)3OH(cr) -Cd5(PO4)3OH = +5.000Cd+2 -7.000H+ +3.000H2(PO4)- +1.000H2O - log_k +19.84 - -analytic 19.84000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Cd5(PO4)3OH = 5 Cd+2 - 7 H+ + 3 H2(PO4)- + H2O + log_k 19.84 + -analytic 19.84E+0 00E+0 00E+0 00E+0 00E+0 CdB2O4(s) -CdB2O4 = +1.000Cd+2 +2.000B(OH)4- -4.000H2O - log_k -8.64 #91BAL/NOR - -analytic -86.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +CdB2O4 = Cd+2 + 2 B(OH)4- - 4 H2O + log_k -8.64 #91BAL/NOR + -analytic -86.4E-1 00E+0 00E+0 00E+0 00E+0 CdCl2(s) -CdCl2 = +1.000Cd+2 +2.000Cl- - log_k -0.66 - delta_h -18.580 #kJ/mol +CdCl2 = Cd+2 + 2 Cl- + log_k -0.66 + delta_h -18.58 #kJ/mol # Enthalpy of formation: -391.500 kJ/mol 74NAU/RYZ - -analytic -39.15076E-1 00.00000E+0 97.05010E+1 00.00000E+0 00.00000E+0 + -analytic -39.15076E-1 00E+0 97.0501E+1 00E+0 00E+0 CdCl2:2.5H2O(s) -CdCl2:2.5H2O = +1.000Cd+2 +2.000Cl- +2.500H2O - log_k -1.90 - delta_h +7.285 #kJ/mol +CdCl2:2.5H2O = Cd+2 + 2 Cl- + 2.5 H2O + log_k -1.9 + delta_h 7.285 #kJ/mol # Enthalpy of formation: -1131.940 kJ/mol 82WAG/EVA - -analytic -62.37228E-2 00.00000E+0 -38.05221E+1 00.00000E+0 00.00000E+0 + -analytic -62.37228E-2 00E+0 -38.05221E+1 00E+0 00E+0 CdCl2:H2O(cr) -CdCl2:H2O = +1.000Cd+2 +2.000Cl- +1.000H2O - log_k -1.69 - delta_h -7.470 #kJ/mol +CdCl2:H2O = Cd+2 + 2 Cl- + H2O + log_k -1.69 + delta_h -7.47 #kJ/mol # Enthalpy of formation: -688.440 kJ/mol 82WAG/EVA - -analytic -29.98688E-1 00.00000E+0 39.01853E+1 00.00000E+0 00.00000E+0 + -analytic -29.98688E-1 00E+0 39.01853E+1 00E+0 00E+0 CdO(s) -CdO = +1.000Cd+2 -2.000H+ +1.000H2O - log_k +15.10 - delta_h -103.400 #kJ/mol +CdO = Cd+2 - 2 H+ + H2O + log_k 15.1 + delta_h -103.4 #kJ/mol # Enthalpy of formation: -258.350 kJ/mol 89COX/WAG - -analytic -30.14902E-1 00.00000E+0 54.00958E+2 00.00000E+0 00.00000E+0 + -analytic -30.14902E-1 00E+0 54.00958E+2 00E+0 00E+0 CdS(s) -CdS = +1.000Cd+2 -1.000H+ +1.000HS- - log_k -14.82 #99WAN/TES - delta_h +56.570 #kJ/mol +CdS = Cd+2 - H+ + HS- + log_k -14.82 #99WAN/TES + delta_h 56.57 #kJ/mol # Enthalpy of formation: -148.790 kJ/mol 06DEO/NAV - -analytic -49.09361E-1 00.00000E+0 -29.54857E+2 00.00000E+0 00.00000E+0 + -analytic -49.09361E-1 00E+0 -29.54857E+2 00E+0 00E+0 CdSiO3(cr) -CdSiO3 = +1.000Cd+2 -2.000H+ +1.000H4(SiO4) -1.000H2O - log_k +7.79 - delta_h -62.194 #kJ/mol +CdSiO3 = Cd+2 - 2 H+ + H4(SiO4) - H2O + log_k 7.79 + delta_h -62.194 #kJ/mol # Enthalpy of formation: -1189.090 kJ/mol 77BAR/KNA - -analytic -31.05921E-1 00.00000E+0 32.48619E+2 00.00000E+0 00.00000E+0 + -analytic -31.05921E-1 00E+0 32.48619E+2 00E+0 00E+0 Celadonite-Fe -KFeAlSi4O10(OH)2 = +1.000K+ +1.000Fe+2 +1.000Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O - log_k +6.45 - delta_h -104.161 #kJ/mol +KFeAlSi4O10(OH)2 = K+ + Fe+2 + Al+3 - 6 H+ + 4 H4(SiO4) - 4 H2O + log_k 6.45 + delta_h -104.161 #kJ/mol # Enthalpy of formation: -5478.130 kJ/mol 02PAR/VID - -analytic -11.79822E+0 00.00000E+0 54.40708E+2 00.00000E+0 00.00000E+0 - -Vm 143.010 + -analytic -11.79822E+0 00E+0 54.40708E+2 00E+0 00E+0 + -Vm 143.01 Celadonite-Mg -KMgAlSi4O10(OH)2 = +1.000Mg+2 +1.000K+ +1.000Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O - log_k +10.20 - delta_h -124.256 #kJ/mol +KMgAlSi4O10(OH)2 = Mg+2 + K+ + Al+3 - 6 H+ + 4 H4(SiO4) - 4 H2O + log_k 10.2 + delta_h -124.256 #kJ/mol # Enthalpy of formation: -5834.740 kJ/mol 02PAR/VID - -analytic -11.56872E+0 00.00000E+0 64.90343E+2 00.00000E+0 00.00000E+0 - -Vm 139.620 + -analytic -11.56872E+0 00E+0 64.90343E+2 00E+0 00E+0 + -Vm 139.62 Celestite -Sr(SO4) = +1.000Sr+2 +1.000SO4-2 - log_k -6.62 #06BLA/IGN - delta_h -2.451 #kJ/mol -# Enthalpy of formation: -1457.789 kJ/mol - -analytic -70.49397E-1 00.00000E+0 12.80246E+1 00.00000E+0 00.00000E+0 - -Vm 46.250 +Sr(SO4) = Sr+2 + SO4-2 + log_k -6.62 #06BLA/IGN + delta_h -2.451 #kJ/mol +# Enthalpy of formation: -1457.789 kJ/mol + -analytic -70.49397E-1 00E+0 12.80246E+1 00E+0 00E+0 + -Vm 46.25 Cerussite -Pb(CO3) = +1.000Pb+2 +1.000CO3-2 - log_k -13.29 - delta_h +27.425 #kJ/mol -# Enthalpy of formation: -701.735 kJ/mol - -analytic -84.85346E-1 00.00000E+0 -14.32508E+2 00.00000E+0 00.00000E+0 +Pb(CO3) = Pb+2 + CO3-2 + log_k -13.29 + delta_h 27.425 #kJ/mol +# Enthalpy of formation: -701.735 kJ/mol + -analytic -84.85346E-1 00E+0 -14.32508E+2 00E+0 00E+0 Chabazite -CaAl2Si4O12:6H2O = +1.000Ca+2 +2.000Al+3 -8.000H+ +4.000H4(SiO4) +2.000H2O - log_k +11.52 - delta_h -209.796 #kJ/mol +CaAl2Si4O12:6H2O = Ca+2 + 2 Al+3 - 8 H+ + 4 H4(SiO4) + 2 H2O + log_k 11.52 + delta_h -209.796 #kJ/mol # Enthalpy of formation: -7826.440 kJ/mol 09BLA - -analytic -25.23468E+0 00.00000E+0 10.95841E+3 00.00000E+0 00.00000E+0 - -Vm 251.160 + -analytic -25.23468E+0 00E+0 10.95841E+3 00E+0 00E+0 + -Vm 251.16 Chalcanthite -CuSO4:5H2O = +1.000Cu+2 +1.000SO4-2 +5.000H2O - log_k -2.69 - delta_h +6.108 #kJ/mol -# Enthalpy of formation: -2279.696 kJ/mol - -analytic -16.19924E-1 00.00000E+0 -31.90431E+1 00.00000E+0 00.00000E+0 +CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O + log_k -2.69 + delta_h 6.108 #kJ/mol +# Enthalpy of formation: -2279.696 kJ/mol + -analytic -16.19924E-1 00E+0 -31.90431E+1 00E+0 00E+0 Chalcocite -Cu2S = +2.000Cu+ -1.000H+ +1.000HS- - log_k -34.02 #94THO/HEL - delta_h +204.317 #kJ/mol -# Enthalpy of formation: -79.440 kJ/mol - -analytic 17.74802E-1 00.00000E+0 -10.67222E+3 00.00000E+0 00.00000E+0 +Cu2S = 2 Cu+ - H+ + HS- + log_k -34.02 #94THO/HEL + delta_h 204.317 #kJ/mol +# Enthalpy of formation: -79.440 kJ/mol + -analytic 17.74802E-1 00E+0 -10.67222E+3 00E+0 00E+0 Chalcocyanite -CuSO4 = +1.000Cu+2 +1.000SO4-2 - log_k +2.94 - delta_h -73.025 #kJ/mol -# Enthalpy of formation: -771.415 kJ/mol - -analytic -98.53431E-1 00.00000E+0 38.14361E+2 00.00000E+0 00.00000E+0 +CuSO4 = Cu+2 + SO4-2 + log_k 2.94 + delta_h -73.025 #kJ/mol +# Enthalpy of formation: -771.415 kJ/mol + -analytic -98.53431E-1 00E+0 38.14361E+2 00E+0 00E+0 Chamosite -Fe5Al2Si3O10(OH)8 = +5.000Fe+2 +2.000Al+3 -16.000H+ +3.000H4(SiO4) +6.000H2O - log_k +47.68 - delta_h -505.987 #kJ/mol +Fe5Al2Si3O10(OH)8 = 5 Fe+2 + 2 Al+3 - 16 H+ + 3 H4(SiO4) + 6 H2O + log_k 47.68 + delta_h -505.987 #kJ/mol # Enthalpy of formation: -7120.850 kJ/mol 05VID/PAR - -analytic -40.96512E+0 00.00000E+0 26.42954E+3 00.00000E+0 00.00000E+0 - -Vm 215.880 + -analytic -40.96512E+0 00E+0 26.42954E+3 00E+0 00E+0 + -Vm 215.88 Chloroapatite -Ca5Cl(PO4)3 = +5.000Ca+2 -6.000H+ +1.000Cl- +3.000H2(PO4)- - log_k +5.21 #68VAL/KOG - delta_h -132.541 #kJ/mol -# Enthalpy of formation: -6657.337 kJ/mol - -analytic -18.01019E+0 00.00000E+0 69.23099E+2 00.00000E+0 00.00000E+0 +Ca5Cl(PO4)3 = 5 Ca+2 - 6 H+ + Cl- + 3 H2(PO4)- + log_k 5.21 #68VAL/KOG + delta_h -132.541 #kJ/mol +# Enthalpy of formation: -6657.337 kJ/mol + -analytic -18.01019E+0 00E+0 69.23099E+2 00E+0 00E+0 Chromite -FeCr2O4 = +1.000Fe+2 -8.000H+ +2.000Cr+3 +4.000H2O - log_k +15.14 - delta_h -269.115 #kJ/mol +FeCr2O4 = Fe+2 - 8 H+ + 2 Cr+3 + 4 H2O + log_k 15.14 + delta_h -269.115 #kJ/mol # Enthalpy of formation: -1445.500 kJ/mol 95ROB/HEM - -analytic -32.00692E+0 00.00000E+0 14.05686E+3 00.00000E+0 00.00000E+0 + -analytic -32.00692E+0 00E+0 14.05686E+3 00E+0 00E+0 Chukanovite -Fe2(OH)2CO3 = +2.000Fe+2 -2.000H+ +1.000CO3-2 +2.000H2O - log_k +2.97 - -analytic 29.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Fe2(OH)2CO3 = 2 Fe+2 - 2 H+ + CO3-2 + 2 H2O + log_k 2.97 + -analytic 29.7E-1 00E+0 00E+0 00E+0 00E+0 Cinnabar -HgS = -1.000H+ +1.000HS- +1.000Hg+2 - log_k -39.18 - delta_h +208.210 #kJ/mol +HgS = - H+ + HS- + Hg+2 + log_k -39.18 + delta_h 208.21 #kJ/mol # Enthalpy of formation: -54.300 kJ/mol 95ROB/HEM - -analytic -27.03174E-1 00.00000E+0 -10.87557E+3 00.00000E+0 00.00000E+0 + -analytic -27.03174E-1 00E+0 -10.87557E+3 00E+0 00E+0 Clarkeite -Na(UO2)O(OH) = +1.000Na+ +1.000UO2+2 -3.000H+ +2.000H2O - log_k +9.40 #08GOR/FEI - delta_h -106.300 #kJ/mol +Na(UO2)O(OH) = Na+ + UO2+2 - 3 H+ + 2 H2O + log_k 9.4 #08GOR/FEI + delta_h -106.3 #kJ/mol # Enthalpy of formation: -1724.700 kJ/mol 06KUB/HEL - -analytic -92.22961E-1 00.00000E+0 55.52436E+2 00.00000E+0 00.00000E+0 + -analytic -92.22961E-1 00E+0 55.52436E+2 00E+0 00E+0 Claudetite -As2O3 = -3.000H2O +2.000H3(AsO3) - log_k -1.46 - delta_h +28.238 #kJ/mol -# Enthalpy of formation: -655.150 kJ/mol - -analytic 34.87085E-1 00.00000E+0 -14.74973E+2 00.00000E+0 00.00000E+0 +As2O3 = -3 H2O + 2 H3(AsO3) + log_k -1.46 + delta_h 28.238 #kJ/mol +# Enthalpy of formation: -655.150 kJ/mol + -analytic 34.87085E-1 00E+0 -14.74973E+2 00E+0 00E+0 Clausthalite -PbSe = +1.000Pb+2 -1.000H+ +1.000HSe- - log_k -20.53 - delta_h +113.720 #kJ/mol +PbSe = Pb+2 - H+ + HSe- + log_k -20.53 + delta_h 113.72 #kJ/mol # Enthalpy of formation: -98.500 kJ/mol 05OLI/NOL - -analytic -60.71112E-2 00.00000E+0 -59.40009E+2 00.00000E+0 00.00000E+0 + -analytic -60.71112E-2 00E+0 -59.40009E+2 00E+0 00E+0 Clinochlore -Mg5Al2Si3O10(OH)8 = +5.000Mg+2 +2.000Al+3 -16.000H+ +3.000H4(SiO4) +6.000H2O - log_k +61.68 - delta_h -600.772 #kJ/mol +Mg5Al2Si3O10(OH)8 = 5 Mg+2 + 2 Al+3 - 16 H+ + 3 H4(SiO4) + 6 H2O + log_k 61.68 + delta_h -600.772 #kJ/mol # Enthalpy of formation: -8909.590 kJ/mol 05VID/PAR - -analytic -43.57074E+0 00.00000E+0 31.38051E+3 00.00000E+0 00.00000E+0 - -Vm 211.470 + -analytic -43.57074E+0 00E+0 31.38051E+3 00E+0 00E+0 + -Vm 211.47 Clinoptilolite_Ca -Ca0.55(Si4.9Al1.1)O12:3.9H2O = +0.550Ca+2 +1.100Al+3 -4.400H+ +4.900H4(SiO4) -3.700H2O - log_k -2.35 #09BLA - delta_h -68.491 #kJ/mol -# Enthalpy of formation: -6924.681 kJ/mol - -analytic -14.34911E+0 00.00000E+0 35.77534E+2 00.00000E+0 00.00000E+0 - -Vm 209.660 +Ca0.55(Si4.9Al1.1)O12:3.9H2O = 0.55 Ca+2 + 1.1 Al+3 - 4.4 H+ + 4.9 H4(SiO4) - 3.7 H2O + log_k -2.35 #09BLA + delta_h -68.491 #kJ/mol +# Enthalpy of formation: -6924.681 kJ/mol + -analytic -14.34911E+0 00E+0 35.77534E+2 00E+0 00E+0 + -Vm 209.66 Clinoptilolite_K -K1.1(Si4.9Al1.1)O12:2.7H2O = +1.100K+ +1.100Al+3 -4.400H+ +4.900H4(SiO4) -4.900H2O - log_k -1.23 #09BLA - delta_h -60.121 #kJ/mol -# Enthalpy of formation: -6568.760 kJ/mol - -analytic -11.76275E+0 00.00000E+0 31.40339E+2 00.00000E+0 00.00000E+0 - -Vm 210.730 +K1.1(Si4.9Al1.1)O12:2.7H2O = 1.1 K+ + 1.1 Al+3 - 4.4 H+ + 4.9 H4(SiO4) - 4.9 H2O + log_k -1.23 #09BLA + delta_h -60.121 #kJ/mol +# Enthalpy of formation: -6568.760 kJ/mol + -analytic -11.76275E+0 00E+0 31.40339E+2 00E+0 00E+0 + -Vm 210.73 Clinoptilolite_Na -Na1.1(Si4.9Al1.1)O12:3.5H2O = +1.100Na+ +1.100Al+3 -4.400H+ +4.900H4(SiO4) -4.100H2O - log_k -0.09 #09BLA - delta_h -62.460 #kJ/mol -# Enthalpy of formation: -6782.105 kJ/mol - -analytic -11.03252E+0 00.00000E+0 32.62513E+2 00.00000E+0 00.00000E+0 - -Vm 214.780 +Na1.1(Si4.9Al1.1)O12:3.5H2O = 1.1 Na+ + 1.1 Al+3 - 4.4 H+ + 4.9 H4(SiO4) - 4.1 H2O + log_k -0.09 #09BLA + delta_h -62.46 #kJ/mol +# Enthalpy of formation: -6782.105 kJ/mol + -analytic -11.03252E+0 00E+0 32.62513E+2 00E+0 00E+0 + -Vm 214.78 Cm(cr) -Cm = +3.000e- +1.000Cm+3 - log_k +104.31 - delta_h -615.000 #kJ/mol +Cm = 3 e- + Cm+3 + log_k 104.31 + delta_h -615 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 01KON2 - -analytic -34.33375E-1 00.00000E+0 32.12369E+3 00.00000E+0 00.00000E+0 + -analytic -34.33375E-1 00E+0 32.12369E+3 00E+0 00E+0 Cm(OH)3(am) -Cm(OH)3 = -3.000H+ +1.000Cm+3 +3.000H2O - log_k +17.80 #Estimated by correlation with An(III) in function of ionic radii. - -analytic 17.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Cm(OH)3 = -3 H+ + Cm+3 + 3 H2O + log_k 17.8 #Estimated by correlation with An(III) in function of ionic radii. + -analytic 17.8E+0 00E+0 00E+0 00E+0 00E+0 Cm(OH)3(cr) -Cm(OH)3 = -3.000H+ +1.000Cm+3 +3.000H2O - log_k +15.67 #estimated from ionic radii - -analytic 15.67000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Cm(OH)3 = -3 H+ + Cm+3 + 3 H2O + log_k 15.67 #estimated from ionic radii + -analytic 15.67E+0 00E+0 00E+0 00E+0 00E+0 Cm(PO4):0.5H2O(am) -Cm(PO4):0.5H2O = -2.000H+ +1.000H2(PO4)- +1.000Cm+3 +0.500H2O - log_k -4.97 #estimated by correlation with Ln(III) - -analytic -49.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Cm(PO4):0.5H2O = -2 H+ + H2(PO4)- + Cm+3 + 0.5 H2O + log_k -4.97 #estimated by correlation with Ln(III) + -analytic -49.7E-1 00E+0 00E+0 00E+0 00E+0 Cm2(CO3)3(s) -Cm2(CO3)3 = +3.000CO3-2 +2.000Cm+3 - log_k -34.30 #Estimated by correlation with An(III). - -analytic -34.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Cm2(CO3)3 = 3 CO3-2 + 2 Cm+3 + log_k -34.3 #Estimated by correlation with An(III). + -analytic -34.3E+0 00E+0 00E+0 00E+0 00E+0 Cm2O3(cr) -Cm2O3 = -6.000H+ +2.000Cm+3 +3.000H2O - log_k +52.97 - delta_h -403.490 #kJ/mol +Cm2O3 = -6 H+ + 2 Cm+3 + 3 H2O + log_k 52.97 + delta_h -403.49 #kJ/mol # Enthalpy of formation: -1684.000 kJ/mol 01KON2 - -analytic -17.71841E+0 00.00000E+0 21.07575E+3 00.00000E+0 00.00000E+0 + -analytic -17.71841E+0 00E+0 21.07575E+3 00E+0 00E+0 CmCl3(cr) -CmCl3 = +3.000Cl- +1.000Cm+3 - log_k +15.07 - delta_h -141.840 #kJ/mol +CmCl3 = 3 Cl- + Cm+3 + log_k 15.07 + delta_h -141.84 #kJ/mol # Enthalpy of formation: -974.400 kJ/mol 85BAR/PAR - -analytic -97.79301E-1 00.00000E+0 74.08819E+2 00.00000E+0 00.00000E+0 + -analytic -97.79301E-1 00E+0 74.08819E+2 00E+0 00E+0 CmCO3OH(cr) -Cm(CO3)(OH) = -1.000H+ +1.000CO3-2 +1.000Cm+3 +1.000H2O - log_k -10.34 #Estimation. Correlation with An(III). - -analytic -10.34000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Cm(CO3)(OH) = - H+ + CO3-2 + Cm+3 + H2O + log_k -10.34 #Estimation. Correlation with An(III). + -analytic -10.34E+0 00E+0 00E+0 00E+0 00E+0 CmCO3OH(s) -CmOHCO3 = -1.000H+ +1.000CO3-2 +1.000Cm+3 +1.000H2O - log_k -6.15 #Estimated using the data for AmCO3OH(s). - -analytic -61.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +CmOHCO3 = - H+ + CO3-2 + Cm+3 + H2O + log_k -6.15 #Estimated using the data for AmCO3OH(s). + -analytic -61.5E-1 00E+0 00E+0 00E+0 00E+0 CmCO3OH:0.5H2O(s) -Cm(CO3)(OH):0.5H2O = -1.000H+ +1.000CO3-2 +1.000Cm+3 +1.500H2O - log_k -7.72 #Estimated by correlation with An(III) in function of ionic radii. - -analytic -77.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Cm(CO3)(OH):0.5H2O = - H+ + CO3-2 + Cm+3 + 1.5 H2O + log_k -7.72 #Estimated by correlation with An(III) in function of ionic radii. + -analytic -77.2E-1 00E+0 00E+0 00E+0 00E+0 CmF3(cr) -CmF3 = +3.000F- +1.000Cm+3 - log_k -13.16 - delta_h -32.036 #kJ/mol +CmF3 = 3 F- + Cm+3 + log_k -13.16 + delta_h -32.036 #kJ/mol # Enthalpy of formation: -1589.014 kJ/mol estimated by 97SVE/SHO equation - -analytic -18.77247E+0 00.00000E+0 16.73357E+2 00.00000E+0 00.00000E+0 + -analytic -18.77247E+0 00E+0 16.73357E+2 00E+0 00E+0 CmOCl(cr) -CmOCl = -2.000H+ +1.000Cl- +1.000Cm+3 +1.000H2O - log_k +9.49 - delta_h -104.710 #kJ/mol +CmOCl = -2 H+ + Cl- + Cm+3 + H2O + log_k 9.49 + delta_h -104.71 #kJ/mol # Enthalpy of formation: -963.200 kJ/mol 85BAR/PAR - -analytic -88.54405E-1 00.00000E+0 54.69384E+2 00.00000E+0 00.00000E+0 + -analytic -88.54405E-1 00E+0 54.69384E+2 00E+0 00E+0 Co(cr) -Co = +1.000Co+2 +2.000e- - log_k +9.74 - delta_h -57.600 #kJ/mol +Co = Co+2 + 2 e- + log_k 9.74 + delta_h -57.6 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 87FER - -analytic -35.10868E-2 00.00000E+0 30.08658E+2 00.00000E+0 00.00000E+0 + -analytic -35.10868E-2 00E+0 30.08658E+2 00E+0 00E+0 Co(FeO2)2(alpha) -Co(FeO2)2 = +2.000Fe+3 +1.000Co+2 -8.000H+ +4.000H2O - log_k +0.73 - delta_h -161.312 #kJ/mol +Co(FeO2)2 = 2 Fe+3 + Co+2 - 8 H+ + 4 H2O + log_k 0.73 + delta_h -161.312 #kJ/mol # Enthalpy of formation: -1139.720 kJ/mol 74NAU/RYZ - -analytic -27.53065E+0 00.00000E+0 84.25913E+2 00.00000E+0 00.00000E+0 + -analytic -27.53065E+0 00E+0 84.25913E+2 00E+0 00E+0 Co(OH)2(s,blue) -Co(OH)2 = +1.000Co+2 -2.000H+ +2.000H2O - log_k +13.80 #98PLY/ZHA1; Uncertainty by analogy with Co(OH)2(s,rose1). - -analytic 13.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Co(OH)2 = Co+2 - 2 H+ + 2 H2O + log_k 13.8 #98PLY/ZHA1; Uncertainty by analogy with Co(OH)2(s,rose1). + -analytic 13.8E+0 00E+0 00E+0 00E+0 00E+0 Co(OH)2(s,rose1) -Co(OH)2 = +1.000Co+2 -2.000H+ +2.000H2O - log_k +12.20 #98PLY/ZHA1 - delta_h -88.460 #kJ/mol +Co(OH)2 = Co+2 - 2 H+ + 2 H2O + log_k 12.2 #98PLY/ZHA1 + delta_h -88.46 #kJ/mol # Enthalpy of formation: -540.800 kJ/mol 98PLY/ZHA1 - -analytic -32.97527E-1 00.00000E+0 46.20588E+2 00.00000E+0 00.00000E+0 + -analytic -32.97527E-1 00E+0 46.20588E+2 00E+0 00E+0 Co(OH)2(s,rose2) -Co(OH)2 = +1.000Co+2 -2.000H+ +2.000H2O - log_k +13.20 #98PLY/ZHA1; Uncertainty by analogy with Co(OH)2(s,rose1). - delta_h -93.560 #kJ/mol +Co(OH)2 = Co+2 - 2 H+ + 2 H2O + log_k 13.2 #98PLY/ZHA1; Uncertainty by analogy with Co(OH)2(s,rose1). + delta_h -93.56 #kJ/mol # Enthalpy of formation: -535.700 kJ/mol 98PLY/ZHA1 - -analytic -31.91008E-1 00.00000E+0 48.86979E+2 00.00000E+0 00.00000E+0 + -analytic -31.91008E-1 00E+0 48.86979E+2 00E+0 00E+0 Co(SeO3):2H2O(s) -Co(SeO3):2H2O = +1.000Co+2 +1.000SeO3-2 +2.000H2O - log_k -7.90 #05OLI/NOL - delta_h -20.860 #kJ/mol +Co(SeO3):2H2O = Co+2 + SeO3-2 + 2 H2O + log_k -7.9 #05OLI/NOL + delta_h -20.86 #kJ/mol # Enthalpy of formation: -1115.560 kJ/mol 05OLI/NOL - -analytic -11.55452E+0 00.00000E+0 10.89594E+2 00.00000E+0 00.00000E+0 + -analytic -11.55452E+0 00E+0 10.89594E+2 00E+0 00E+0 Co(SeO4):6H2O(s) -Co(SeO4):6H2O = +1.000Co+2 +1.000SeO4-2 +6.000H2O - log_k -1.76 #05OLI/NOL - delta_h -3.400 #kJ/mol -# Enthalpy of formation: -2372.678 kJ/mol - -analytic -23.55654E-1 00.00000E+0 17.75944E+1 00.00000E+0 00.00000E+0 +Co(SeO4):6H2O = Co+2 + SeO4-2 + 6 H2O + log_k -1.76 #05OLI/NOL + delta_h -3.4 #kJ/mol +# Enthalpy of formation: -2372.678 kJ/mol + -analytic -23.55654E-1 00E+0 17.75944E+1 00E+0 00E+0 Co0.84Se(cr) -Co0.84Se = +0.840Co+2 -1.000H+ -0.320e- +1.000HSe- - log_k -9.30 - delta_h +21.316 #kJ/mol +Co0.84Se = 0.84 Co+2 - H+ - 0.32 e- + HSe- + log_k -9.3 + delta_h 21.316 #kJ/mol # Enthalpy of formation: -55.400 kJ/mol 05OLI/NOL - -analytic -55.65597E-1 00.00000E+0 -11.13412E+2 00.00000E+0 00.00000E+0 + -analytic -55.65597E-1 00E+0 -11.13412E+2 00E+0 00E+0 Co2SiO4(s) -Co2SiO4 = +2.000Co+2 -4.000H+ +1.000H4(SiO4) - log_k +7.35 - delta_h -99.394 #kJ/mol +Co2SiO4 = 2 Co+2 - 4 H+ + H4(SiO4) + log_k 7.35 + delta_h -99.394 #kJ/mol # Enthalpy of formation: -1477.000 kJ/mol 82WAG/EVA - -analytic -10.06308E+0 00.00000E+0 51.91710E+2 00.00000E+0 00.00000E+0 + -analytic -10.06308E+0 00E+0 51.9171E+2 00E+0 00E+0 Co3(AsO4)2(s) -Co3(AsO4)2 = +3.000Co+2 +2.000AsO4-3 - log_k -27.56 - -analytic -27.56000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Co3(AsO4)2 = 3 Co+2 + 2 AsO4-3 + log_k -27.56 + -analytic -27.56E+0 00E+0 00E+0 00E+0 00E+0 Co3(PO4)2(s) -Co3(PO4)2 = +3.000Co+2 -4.000H+ +2.000H2(PO4)- - log_k +4.36 #84VIE/TAR - -analytic 43.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Co3(PO4)2 = 3 Co+2 - 4 H+ + 2 H2(PO4)- + log_k 4.36 #84VIE/TAR + -analytic 43.6E-1 00E+0 00E+0 00E+0 00E+0 Co3O4(s) -Co3O4 = +3.000Co+2 -8.000H+ -2.000e- +4.000H2O - log_k +54.86 - delta_h -397.320 #kJ/mol +Co3O4 = 3 Co+2 - 8 H+ - 2 e- + 4 H2O + log_k 54.86 + delta_h -397.32 #kJ/mol # Enthalpy of formation: -918.800 kJ/mol 95ROB/HEM - -analytic -14.74748E+0 00.00000E+0 20.75347E+3 00.00000E+0 00.00000E+0 + -analytic -14.74748E+0 00E+0 20.75347E+3 00E+0 00E+0 CoCl2(s) -CoCl2 = +1.000Co+2 +2.000Cl- - log_k +8.47 - delta_h -79.220 #kJ/mol +CoCl2 = Co+2 + 2 Cl- + log_k 8.47 + delta_h -79.22 #kJ/mol # Enthalpy of formation: -312.540 kJ/mol 98CHA - -analytic -54.08748E-1 00.00000E+0 41.37949E+2 00.00000E+0 00.00000E+0 + -analytic -54.08748E-1 00E+0 41.37949E+2 00E+0 00E+0 CoCl2:6H2O(s) -CoCl2:6H2O = +1.000Co+2 +2.000Cl- +6.000H2O - log_k +2.54 #97MAR/SMI - delta_h +8.060 #kJ/mol 97MAR/SMI -# Enthalpy of formation: -2114.800 kJ/mol - -analytic 39.52051E-1 00.00000E+0 -42.10031E+1 00.00000E+0 00.00000E+0 +CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O + log_k 2.54 #97MAR/SMI + delta_h 8.06 #kJ/mol 97MAR/SMI +# Enthalpy of formation: -2114.800 kJ/mol + -analytic 39.52051E-1 00E+0 -42.10031E+1 00E+0 00E+0 CoF2(s) -CoF2 = +1.000Co+2 +2.000F- - log_k -1.39 - delta_h -56.770 #kJ/mol +CoF2 = Co+2 + 2 F- + log_k -1.39 + delta_h -56.77 #kJ/mol # Enthalpy of formation: -671.530 kJ/mol 98CHA - -analytic -11.33568E+0 00.00000E+0 29.65304E+2 00.00000E+0 00.00000E+0 + -analytic -11.33568E+0 00E+0 29.65304E+2 00E+0 00E+0 Coffinite -U(SiO4) = +1.000U+4 -4.000H+ +1.000H4(SiO4) - log_k -4.47 - delta_h -78.577 #kJ/mol -# Enthalpy of formation: -1973.817 kJ/mol - -analytic -18.23610E+0 00.00000E+0 41.04363E+2 00.00000E+0 00.00000E+0 +U(SiO4) = U+4 - 4 H+ + H4(SiO4) + log_k -4.47 + delta_h -78.577 #kJ/mol +# Enthalpy of formation: -1973.817 kJ/mol + -analytic -18.2361E+0 00E+0 41.04363E+2 00E+0 00E+0 CoHPO4(s) -CoHPO4 = +1.000Co+2 -1.000H+ +1.000H2(PO4)- - log_k +0.49 #84VIE/TAR - -analytic 49.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +CoHPO4 = Co+2 - H+ + H2(PO4)- + log_k 0.49 #84VIE/TAR + -analytic 49E-2 00E+0 00E+0 00E+0 00E+0 Compreignacite -K2(UO2)6O4(OH)6:7H2O = +2.000K+ +6.000UO2+2 -14.000H+ +17.000H2O - log_k +35.80 #08GOR/FEI - -analytic 35.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +K2(UO2)6O4(OH)6:7H2O = 2 K+ + 6 UO2+2 - 14 H+ + 17 H2O + log_k 35.8 #08GOR/FEI + -analytic 35.8E+0 00E+0 00E+0 00E+0 00E+0 CoO(s) -CoO = +1.000Co+2 -2.000H+ +1.000H2O - log_k +13.77 - delta_h -105.530 #kJ/mol +CoO = Co+2 - 2 H+ + H2O + log_k 13.77 + delta_h -105.53 #kJ/mol # Enthalpy of formation: -237.900 kJ/mol 95ROB/HEM - -analytic -47.18062E-1 00.00000E+0 55.12216E+2 00.00000E+0 00.00000E+0 + -analytic -47.18062E-1 00E+0 55.12216E+2 00E+0 00E+0 Corundum -Al2O3 = +2.000Al+3 -6.000H+ +3.000H2O - log_k +18.30 - delta_h -258.590 #kJ/mol +Al2O3 = 2 Al+3 - 6 H+ + 3 H2O + log_k 18.3 + delta_h -258.59 #kJ/mol # Enthalpy of formation: -1675.700 kJ/mol 89COX/WAG - -analytic -27.00302E+0 00.00000E+0 13.50710E+3 00.00000E+0 00.00000E+0 + -analytic -27.00302E+0 00E+0 13.5071E+3 00E+0 00E+0 CoS(alpha) -CoS = +1.000Co+2 -1.000H+ +1.000HS- - log_k -7.44 #90DYR/KRE - delta_h +11.836 #kJ/mol -# Enthalpy of formation: -85.735 kJ/mol - -analytic -53.66422E-1 00.00000E+0 -61.82373E+1 00.00000E+0 00.00000E+0 +CoS = Co+2 - H+ + HS- + log_k -7.44 #90DYR/KRE + delta_h 11.836 #kJ/mol +# Enthalpy of formation: -85.735 kJ/mol + -analytic -53.66422E-1 00E+0 -61.82373E+1 00E+0 00E+0 CoS(beta) -CoS = +1.000Co+2 -1.000H+ +1.000HS- - log_k -11.07 #90DYR/KRE - -analytic -11.07000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +CoS = Co+2 - H+ + HS- + log_k -11.07 #90DYR/KRE + -analytic -11.07E+0 00E+0 00E+0 00E+0 00E+0 CoSe2(cr) -CoSe2 = +1.000Co+2 -2.000H+ -2.000e- +2.000HSe- - log_k -23.09 - delta_h +76.500 #kJ/mol +CoSe2 = Co+2 - 2 H+ - 2 e- + 2 HSe- + log_k -23.09 + delta_h 76.5 #kJ/mol # Enthalpy of formation: -105.500 kJ/mol 05OLI/NOL - -analytic -96.87775E-1 00.00000E+0 -39.95873E+2 00.00000E+0 00.00000E+0 + -analytic -96.87775E-1 00E+0 -39.95873E+2 00E+0 00E+0 CoSO4(s) -CoSO4 = +1.000Co+2 +1.000SO4-2 - log_k +3.01 - delta_h -78.680 #kJ/mol +CoSO4 = Co+2 + SO4-2 + log_k 3.01 + delta_h -78.68 #kJ/mol # Enthalpy of formation: -888.260 kJ/mol 98CHA - -analytic -10.77414E+0 00.00000E+0 41.09743E+2 00.00000E+0 00.00000E+0 + -analytic -10.77414E+0 00E+0 41.09743E+2 00E+0 00E+0 CoSO4:6H2O(s) -CoSO4:6H2O = +1.000Co+2 +1.000SO4-2 +6.000H2O - log_k -2.20 - delta_h +1.570 #kJ/mol +CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O + log_k -2.2 + delta_h 1.57 #kJ/mol # Enthalpy of formation: -2683.490 kJ/mol 74NAU/RYZ - -analytic -19.24948E-1 00.00000E+0 -82.00681E+0 00.00000E+0 00.00000E+0 + -analytic -19.24948E-1 00E+0 -82.00681E+0 00E+0 00E+0 CoSO4:H2O(s) -CoSO4:H2O = +1.000Co+2 +1.000SO4-2 +1.000H2O - log_k -1.05 - delta_h -52.050 #kJ/mol +CoSO4:H2O = Co+2 + SO4-2 + H2O + log_k -1.05 + delta_h -52.05 #kJ/mol # Enthalpy of formation: -1200.720 kJ/mol 74NAU/RYZ - -analytic -10.16877E+0 00.00000E+0 27.18761E+2 00.00000E+0 00.00000E+0 + -analytic -10.16877E+0 00E+0 27.18761E+2 00E+0 00E+0 Cotunnite -PbCl2 = +1.000Pb+2 +2.000Cl- - log_k -4.81 - delta_h +26.160 #kJ/mol +PbCl2 = Pb+2 + 2 Cl- + log_k -4.81 + delta_h 26.16 #kJ/mol # Enthalpy of formation: -359.400 kJ/mol 98CHA - -analytic -22.69647E-2 00.00000E+0 -13.66432E+2 00.00000E+0 00.00000E+0 + -analytic -22.69647E-2 00E+0 -13.66432E+2 00E+0 00E+0 Covellite -CuS = +1.000Cu+2 -1.000H+ +1.000HS- - log_k -22.06 #94THO/HEL - delta_h +97.475 #kJ/mol -# Enthalpy of formation: -48.875 kJ/mol - -analytic -49.83113E-1 00.00000E+0 -50.91474E+2 00.00000E+0 00.00000E+0 +CuS = Cu+2 - H+ + HS- + log_k -22.06 #94THO/HEL + delta_h 97.475 #kJ/mol +# Enthalpy of formation: -48.875 kJ/mol + -analytic -49.83113E-1 00E+0 -50.91474E+2 00E+0 00E+0 Cr(cr) -Cr = +8.000H+ +6.000e- +1.000CrO4-2 -4.000H2O - log_k -39.31 - delta_h +264.320 #kJ/mol +Cr = 8 H+ + 6 e- + CrO4-2 - 4 H2O + log_k -39.31 + delta_h 264.32 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 98CHA, 04CHI - -analytic 69.96876E-1 00.00000E+0 -13.80640E+3 00.00000E+0 00.00000E+0 + -analytic 69.96876E-1 00E+0 -13.8064E+3 00E+0 00E+0 Cr(OH)2(cr) -Cr(OH)2 = -2.000H+ +1.000Cr+2 +2.000H2O - log_k +11.00 #41HUM/STO, 04CHI - delta_h -75.459 #kJ/mol -# Enthalpy of formation: -653.814 kJ/mol - -analytic -22.19849E-1 00.00000E+0 39.41498E+2 00.00000E+0 00.00000E+0 +Cr(OH)2 = -2 H+ + Cr+2 + 2 H2O + log_k 11 #41HUM/STO, 04CHI + delta_h -75.459 #kJ/mol +# Enthalpy of formation: -653.814 kJ/mol + -analytic -22.19849E-1 00E+0 39.41498E+2 00E+0 00E+0 Cr(OH)2(H2PO4)(s) -Cr(OH)2(H2PO4) = -2.000H+ +1.000H2(PO4)- +1.000Cr+3 +2.000H2O - log_k +0.89 #04RAI/MOO - -analytic 89.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Cr(OH)2(H2PO4) = -2 H+ + H2(PO4)- + Cr+3 + 2 H2O + log_k 0.89 #04RAI/MOO + -analytic 89E-2 00E+0 00E+0 00E+0 00E+0 Cr(OH)3(cr) -Cr(OH)3 = -3.000H+ +1.000Cr+3 +3.000H2O - log_k +7.50 #04RAI/MOO - delta_h -104.751 #kJ/mol -# Enthalpy of formation: -993.239 kJ/mol - -analytic -10.85159E+0 00.00000E+0 54.71526E+2 00.00000E+0 00.00000E+0 +Cr(OH)3 = -3 H+ + Cr+3 + 3 H2O + log_k 7.5 #04RAI/MOO + delta_h -104.751 #kJ/mol +# Enthalpy of formation: -993.239 kJ/mol + -analytic -10.85159E+0 00E+0 54.71526E+2 00E+0 00E+0 Cr2(SO4)3(s) -Cr2(SO4)3 = +3.000SO4-2 +2.000Cr+3 - log_k +4.38 - delta_h -277.720 #kJ/mol +Cr2(SO4)3 = 3 SO4-2 + 2 Cr+3 + log_k 4.38 + delta_h -277.72 #kJ/mol # Enthalpy of formation: -2931.300 kJ/mol 91KNA/KUB - -analytic -44.27446E+0 00.00000E+0 14.50633E+3 00.00000E+0 00.00000E+0 + -analytic -44.27446E+0 00E+0 14.50633E+3 00E+0 00E+0 Cr2O3(cr) -Cr2O3 = -6.000H+ +2.000Cr+3 +3.000H2O - log_k +7.75 - delta_h -197.990 #kJ/mol +Cr2O3 = -6 H+ + 2 Cr+3 + 3 H2O + log_k 7.75 + delta_h -197.99 #kJ/mol # Enthalpy of formation: -1140.500 kJ/mol 04CHI - -analytic -26.93636E+0 00.00000E+0 10.34174E+3 00.00000E+0 00.00000E+0 + -analytic -26.93636E+0 00E+0 10.34174E+3 00E+0 00E+0 Cr2S3(s) -Cr2S3 = -3.000H+ +3.000HS- +2.000Cr+3 - log_k +3.26 - delta_h -195.200 #kJ/mol +Cr2S3 = -3 H+ + 3 HS- + 2 Cr+3 + log_k 3.26 + delta_h -195.2 #kJ/mol # Enthalpy of formation: -334.700 kJ/mol 84PAN - -analytic -30.93757E+0 00.00000E+0 10.19601E+3 00.00000E+0 00.00000E+0 + -analytic -30.93757E+0 00E+0 10.19601E+3 00E+0 00E+0 CrCl2(cr) -CrCl2 = +2.000Cl- +1.000Cr+2 - log_k +12.73 - delta_h -103.474 #kJ/mol +CrCl2 = 2 Cl- + Cr+2 + log_k 12.73 + delta_h -103.474 #kJ/mol # Enthalpy of formation: -388.300 kJ/mol 98BAL/NOR - -analytic -53.97867E-1 00.00000E+0 54.04823E+2 00.00000E+0 00.00000E+0 + -analytic -53.97867E-1 00E+0 54.04823E+2 00E+0 00E+0 CrCl3(cr) -CrCl3 = +3.000Cl- +1.000Cr+3 - log_k +20.19 - delta_h -197.340 #kJ/mol +CrCl3 = 3 Cl- + Cr+3 + log_k 20.19 + delta_h -197.34 #kJ/mol # Enthalpy of formation: -544.400 kJ/mol 98BAL/NOR - -analytic -14.38248E+0 00.00000E+0 10.30779E+3 00.00000E+0 00.00000E+0 + -analytic -14.38248E+0 00E+0 10.30779E+3 00E+0 00E+0 Cristobalite -SiO2 = +1.000H4(SiO4) -2.000H2O - log_k -3.16 - delta_h +16.500 #kJ/mol +SiO2 = H4(SiO4) - 2 H2O + log_k -3.16 + delta_h 16.5 #kJ/mol # Enthalpy of formation: -906.034 kJ/mol 04FAB/SAX - -analytic -26.93241E-2 00.00000E+0 -86.18550E+1 00.00000E+0 00.00000E+0 + -analytic -26.93241E-2 00E+0 -86.1855E+1 00E+0 00E+0 CrO2(cr) -CrO2 = +4.000H+ +2.000e- +1.000CrO4-2 -2.000H2O - log_k -51.68 - delta_h +290.560 #kJ/mol +CrO2 = 4 H+ + 2 e- + CrO4-2 - 2 H2O + log_k -51.68 + delta_h 290.56 #kJ/mol # Enthalpy of formation: -597.900 kJ/mol 93BAR, 04CHI - -analytic -77.60731E-2 00.00000E+0 -15.17701E+3 00.00000E+0 00.00000E+0 + -analytic -77.60731E-2 00E+0 -15.17701E+3 00E+0 00E+0 CrO3(cr) -CrO3 = +2.000H+ +1.000CrO4-2 -1.000H2O - log_k -3.02 - delta_h -10.070 #kJ/mol +CrO3 = 2 H+ + CrO4-2 - H2O + log_k -3.02 + delta_h -10.07 #kJ/mol # Enthalpy of formation: -583.100 kJ/mol 98BAL/NOR, 04CHI - -analytic -47.84188E-1 00.00000E+0 52.59927E+1 00.00000E+0 00.00000E+0 + -analytic -47.84188E-1 00E+0 52.59927E+1 00E+0 00E+0 Crocoite -PbCrO4 = +1.000Pb+2 +1.000CrO4-2 - log_k -12.55 #42KOL/PER - delta_h +48.940 #kJ/mol +PbCrO4 = Pb+2 + CrO4-2 + log_k -12.55 #42KOL/PER + delta_h 48.94 #kJ/mol # Enthalpy of formation: -927.020 kJ/mol 75DEL/MCC - -analytic -39.76080E-1 00.00000E+0 -25.56314E+2 00.00000E+0 00.00000E+0 + -analytic -39.7608E-1 00E+0 -25.56314E+2 00E+0 00E+0 Cronstedtite-Th -Fe4SiO5(OH)4 = +2.000Fe+3 +2.000Fe+2 -10.000H+ +1.000H4(SiO4) +5.000H2O - log_k +16.11 - delta_h -256.496 #kJ/mol +Fe4SiO5(OH)4 = 2 Fe+3 + 2 Fe+2 - 10 H+ + H4(SiO4) + 5 H2O + log_k 16.11 + delta_h -256.496 #kJ/mol # Enthalpy of formation: -2914.550 kJ/mol 15BLA/VIE - -analytic -28.82617E+0 00.00000E+0 13.39772E+3 00.00000E+0 00.00000E+0 - -Vm 76.800 + -analytic -28.82617E+0 00E+0 13.39772E+3 00E+0 00E+0 + -Vm 76.8 CrPO4(green) -CrPO4 = -2.000H+ +1.000H2(PO4)- +1.000Cr+3 - log_k -3.06 #51ZHA - -analytic -30.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +CrPO4 = -2 H+ + H2(PO4)- + Cr+3 + log_k -3.06 #51ZHA + -analytic -30.6E-1 00E+0 00E+0 00E+0 00E+0 CrPO4(purple) -CrPO4 = -2.000H+ +1.000H2(PO4)- +1.000Cr+3 - log_k +2.56 #51ZHA - -analytic 25.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +CrPO4 = -2 H+ + H2(PO4)- + Cr+3 + log_k 2.56 #51ZHA + -analytic 25.6E-1 00E+0 00E+0 00E+0 00E+0 CrS(s) -CrS = -1.000H+ +1.000HS- +1.000Cr+2 - log_k +1.66 - delta_h -38.771 #kJ/mol +CrS = - H+ + HS- + Cr+2 + log_k 1.66 + delta_h -38.771 #kJ/mol # Enthalpy of formation: -135.143 kJ/mol 84PAN - -analytic -51.32388E-1 00.00000E+0 20.25150E+2 00.00000E+0 00.00000E+0 + -analytic -51.32388E-1 00E+0 20.2515E+2 00E+0 00E+0 Cs(cr) -Cs = +1.000Cs+ +1.000e- - log_k +51.06 - delta_h -258.000 #kJ/mol +Cs = Cs+ + e- + log_k 51.06 + delta_h -258 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 92GRE/FUG - -analytic 58.60340E-1 00.00000E+0 13.47628E+3 00.00000E+0 00.00000E+0 + -analytic 58.6034E-1 00E+0 13.47628E+3 00E+0 00E+0 Cs2(CO3)(s) -Cs2(CO3) = +2.000Cs+ +1.000CO3-2 - log_k +9.90 - delta_h -53.609 #kJ/mol -# Enthalpy of formation: -1137.620 kJ/mol - -analytic 50.81064E-2 00.00000E+0 28.00193E+2 00.00000E+0 00.00000E+0 +Cs2(CO3) = 2 Cs+ + CO3-2 + log_k 9.9 + delta_h -53.609 #kJ/mol +# Enthalpy of formation: -1137.620 kJ/mol + -analytic 50.81064E-2 00E+0 28.00193E+2 00E+0 00E+0 Cs2(SO4)(s) -Cs2(SO4) = +2.000Cs+ +1.000SO4-2 - log_k +0.58 - delta_h +17.769 #kJ/mol -# Enthalpy of formation: -1443.108 kJ/mol - -analytic 36.92995E-1 00.00000E+0 -92.81395E+1 00.00000E+0 00.00000E+0 +Cs2(SO4) = 2 Cs+ + SO4-2 + log_k 0.58 + delta_h 17.769 #kJ/mol +# Enthalpy of formation: -1443.108 kJ/mol + -analytic 36.92995E-1 00E+0 -92.81395E+1 00E+0 00E+0 Cs2MoO4(s) -Cs2MoO4 = +2.000Cs+ +1.000MoO4-2 - log_k +2.21 - delta_h +1.731 #kJ/mol -# Enthalpy of formation: -1514.730 kJ/mol - -analytic 25.13258E-1 00.00000E+0 -90.41643E+0 00.00000E+0 00.00000E+0 +Cs2MoO4 = 2 Cs+ + MoO4-2 + log_k 2.21 + delta_h 1.731 #kJ/mol +# Enthalpy of formation: -1514.730 kJ/mol + -analytic 25.13258E-1 00E+0 -90.41643E+0 00E+0 00E+0 Cs2O(s) -Cs2O = +2.000Cs+ -2.000H+ +1.000H2O - log_k +89.68 - delta_h -456.069 #kJ/mol -# Enthalpy of formation: -345.759 kJ/mol - -analytic 97.80141E-1 00.00000E+0 23.82214E+3 00.00000E+0 00.00000E+0 +Cs2O = 2 Cs+ - 2 H+ + H2O + log_k 89.68 + delta_h -456.069 #kJ/mol +# Enthalpy of formation: -345.759 kJ/mol + -analytic 97.80141E-1 00E+0 23.82214E+3 00E+0 00E+0 CsBr(cr) -CsBr = +1.000Cs+ +1.000Br- - log_k +0.72 - delta_h +26.190 #kJ/mol +CsBr = Cs+ + Br- + log_k 0.72 + delta_h 26.19 #kJ/mol # Enthalpy of formation: -405.600 kJ/mol 01LEM/FUG - -analytic 53.08291E-1 00.00000E+0 -13.67999E+2 00.00000E+0 00.00000E+0 + -analytic 53.08291E-1 00E+0 -13.67999E+2 00E+0 00E+0 CsCl(cr) -CsCl = +1.000Cs+ +1.000Cl- - log_k +1.55 - delta_h +17.230 #kJ/mol +CsCl = Cs+ + Cl- + log_k 1.55 + delta_h 17.23 #kJ/mol # Enthalpy of formation: -442.310 kJ/mol 01LEM/FUG - -analytic 45.68566E-1 00.00000E+0 -89.99856E+1 00.00000E+0 00.00000E+0 + -analytic 45.68566E-1 00E+0 -89.99856E+1 00E+0 00E+0 CSH0.8 -Ca0.8SiO2.8:1.54H2O = +0.800Ca+2 -1.600H+ +1.000H4(SiO4) +0.340H2O - log_k +11.05 #10BLA/BOU1 - delta_h -47.646 #kJ/mol +Ca0.8SiO2.8:1.54H2O = 0.8 Ca+2 - 1.6 H+ + H4(SiO4) + 0.34 H2O + log_k 11.05 #10BLA/BOU1 + delta_h -47.646 #kJ/mol # Enthalpy of formation: -1945.130 kJ/mol 10BLA/BOU1 - -analytic 27.02779E-1 00.00000E+0 24.88724E+2 00.00000E+0 00.00000E+0 - -Vm 59.290 + -analytic 27.02779E-1 00E+0 24.88724E+2 00E+0 00E+0 + -Vm 59.29 CSH1.2 -Ca1.2SiO3.2:2.06H2O = +1.200Ca+2 -2.400H+ +1.000H4(SiO4) +1.260H2O - log_k +19.30 #10BLA/BOU1 - delta_h -88.600 #kJ/mol +Ca1.2SiO3.2:2.06H2O = 1.2 Ca+2 - 2.4 H+ + H4(SiO4) + 1.26 H2O + log_k 19.3 #10BLA/BOU1 + delta_h -88.6 #kJ/mol # Enthalpy of formation: -2384.340 kJ/mol 10BLA/BOU1 - -analytic 37.77946E-1 00.00000E+0 46.27900E+2 00.00000E+0 00.00000E+0 - -Vm 71.950 + -analytic 37.77946E-1 00E+0 46.279E+2 00E+0 00E+0 + -Vm 71.95 CSH1.6 -Ca1.6SiO3.6:2.58H2O = +1.600Ca+2 -3.200H+ +1.000H4(SiO4) +2.180H2O - log_k +28.00 #10BLA/BOU1 - delta_h -133.313 #kJ/mol +Ca1.6SiO3.6:2.58H2O = 1.6 Ca+2 - 3.2 H+ + H4(SiO4) + 2.18 H2O + log_k 28 #10BLA/BOU1 + delta_h -133.313 #kJ/mol # Enthalpy of formation: -2819.790 kJ/mol 10BLA/BOU1 - -analytic 46.44565E-1 00.00000E+0 69.63423E+2 00.00000E+0 00.00000E+0 - -Vm 84.680 + -analytic 46.44565E-1 00E+0 69.63423E+2 00E+0 00E+0 + -Vm 84.68 Cu(cr) -Cu = +1.000Cu+2 +2.000e- - log_k -11.39 - delta_h +64.900 #kJ/mol +Cu = Cu+2 + 2 e- + log_k -11.39 + delta_h 64.9 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 01LEM/FUG - -analytic -20.00807E-3 00.00000E+0 -33.89963E+2 00.00000E+0 00.00000E+0 + -analytic -20.00807E-3 00E+0 -33.89963E+2 00E+0 00E+0 Cu(OH)2(s) -Cu(OH)2 = +1.000Cu+2 -2.000H+ +2.000H2O - log_k +8.64 #97BEV/PUI - delta_h -62.764 #kJ/mol -# Enthalpy of formation: -443.996 kJ/mol - -analytic -23.55781E-1 00.00000E+0 32.78392E+2 00.00000E+0 00.00000E+0 +Cu(OH)2 = Cu+2 - 2 H+ + 2 H2O + log_k 8.64 #97BEV/PUI + delta_h -62.764 #kJ/mol +# Enthalpy of formation: -443.996 kJ/mol + -analytic -23.55781E-1 00E+0 32.78392E+2 00E+0 00E+0 Cu(SeO3):2H2O(s) -Cu(SeO3):2H2O = +1.000Cu+2 +1.000SeO3-2 +2.000H2O - log_k -9.50 #Average value from 56CHU2 and 93SLA/POP in 05OLI/NOL - delta_h -15.320 #kJ/mol +Cu(SeO3):2H2O = Cu+2 + SeO3-2 + 2 H2O + log_k -9.5 #Average value from 56CHU2 and 93SLA/POP in 05OLI/NOL + delta_h -15.32 #kJ/mol # Enthalpy of formation: -998.600 kJ/mol 05OLI/NOL - -analytic -12.18395E+0 00.00000E+0 80.02193E+1 00.00000E+0 00.00000E+0 + -analytic -12.18395E+0 00E+0 80.02193E+1 00E+0 00E+0 Cu(SeO4):5H2O(s) -Cu(SeO4):5H2O = +1.000Cu+2 +1.000SeO4-2 +5.000H2O - log_k -2.44 #05OLI/NOL - delta_h +5.580 #kJ/mol +Cu(SeO4):5H2O = Cu+2 + SeO4-2 + 5 H2O + log_k -2.44 #05OLI/NOL + delta_h 5.58 #kJ/mol # Enthalpy of formation: -1973.330 kJ/mol 05OLI/NOL - -analytic -14.62426E-1 00.00000E+0 -29.14637E+1 00.00000E+0 00.00000E+0 + -analytic -14.62426E-1 00E+0 -29.14637E+1 00E+0 00E+0 Cu1.75S(cr) -Cu1.75S = +0.250Cu+2 +1.500Cu+ -1.000H+ +1.000HS- - log_k -31.22 #94THO/HEL - delta_h +179.717 #kJ/mol -# Enthalpy of formation: -73.910 kJ/mol - -analytic 26.50669E-2 00.00000E+0 -93.87273E+2 00.00000E+0 00.00000E+0 +Cu1.75S = 0.25 Cu+2 + 1.5 Cu+ - H+ + HS- + log_k -31.22 #94THO/HEL + delta_h 179.717 #kJ/mol +# Enthalpy of formation: -73.910 kJ/mol + -analytic 26.50669E-2 00E+0 -93.87273E+2 00E+0 00E+0 Cu1.934S(cr) -Cu1.934S = +0.066Cu+2 +1.868Cu+ -1.000H+ +1.000HS- - log_k -33.33 #94THO/HEL - delta_h +198.224 #kJ/mol -# Enthalpy of formation: -78.382 kJ/mol - -analytic 13.97354E-1 00.00000E+0 -10.35396E+3 00.00000E+0 00.00000E+0 +Cu1.934S = 0.066 Cu+2 + 1.868 Cu+ - H+ + HS- + log_k -33.33 #94THO/HEL + delta_h 198.224 #kJ/mol +# Enthalpy of formation: -78.382 kJ/mol + -analytic 13.97354E-1 00E+0 -10.35396E+3 00E+0 00E+0 Cu2Cl(OH)3(am) -Cu2Cl(OH)3 = +2.000Cu+2 -3.000H+ +1.000Cl- +3.000H2O - log_k +7.46 #00PUI/TAX - delta_h -79.445 #kJ/mol 97LUB/KOL -# Enthalpy of formation: -815.325 kJ/mol - -analytic -64.58167E-1 00.00000E+0 41.49701E+2 00.00000E+0 00.00000E+0 +Cu2Cl(OH)3 = 2 Cu+2 - 3 H+ + Cl- + 3 H2O + log_k 7.46 #00PUI/TAX + delta_h -79.445 #kJ/mol 97LUB/KOL +# Enthalpy of formation: -815.325 kJ/mol + -analytic -64.58167E-1 00E+0 41.49701E+2 00E+0 00E+0 Cu2Cl(OH)3(s) -Cu2Cl(OH)3 = +2.000Cu+2 -3.000H+ +1.000Cl- +3.000H2O - log_k +6.90 #97LUB/KOL - delta_h -79.445 #kJ/mol 97LUB/KOL -# Enthalpy of formation: -815.325 kJ/mol - -analytic -70.18167E-1 00.00000E+0 41.49701E+2 00.00000E+0 00.00000E+0 +Cu2Cl(OH)3 = 2 Cu+2 - 3 H+ + Cl- + 3 H2O + log_k 6.9 #97LUB/KOL + delta_h -79.445 #kJ/mol 97LUB/KOL +# Enthalpy of formation: -815.325 kJ/mol + -analytic -70.18167E-1 00E+0 41.49701E+2 00E+0 00E+0 Cu2O(cr) -Cu2O = +2.000Cu+ -2.000H+ +1.000H2O - log_k -0.62 #11PAL - delta_h +18.446 #kJ/mol -# Enthalpy of formation: -163.099 kJ/mol - -analytic 26.11600E-1 00.00000E+0 -96.35017E+1 00.00000E+0 00.00000E+0 +Cu2O = 2 Cu+ - 2 H+ + H2O + log_k -0.62 #11PAL + delta_h 18.446 #kJ/mol +# Enthalpy of formation: -163.099 kJ/mol + -analytic 26.116E-1 00E+0 -96.35017E+1 00E+0 00E+0 Cu2Se(alfa) -Cu2Se = +2.000Cu+ -1.000H+ +1.000HSe- - log_k -45.89 #01SEB/POT2 - delta_h +214.778 #kJ/mol +Cu2Se = 2 Cu+ - H+ + HSe- + log_k -45.89 #01SEB/POT2 + delta_h 214.778 #kJ/mol # Enthalpy of formation: -59.300 kJ/mol 05OLI/NOL - -analytic -82.62510E-1 00.00000E+0 -11.21864E+3 00.00000E+0 00.00000E+0 + -analytic -82.6251E-1 00E+0 -11.21864E+3 00E+0 00E+0 Cu3(AsO4)2(s) -Cu3(AsO4)2 = +3.000Cu+2 +2.000AsO4-3 - log_k -34.88 - -analytic -34.88000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Cu3(AsO4)2 = 3 Cu+2 + 2 AsO4-3 + log_k -34.88 + -analytic -34.88E+0 00E+0 00E+0 00E+0 00E+0 CuCl(s) -CuCl = +1.000Cu+ +1.000Cl- - log_k -6.82 #97WAN/ZHA - delta_h +41.579 #kJ/mol +CuCl = Cu+ + Cl- + log_k -6.82 #97WAN/ZHA + delta_h 41.579 #kJ/mol # Enthalpy of formation: -138.070 kJ/mol 85CHA/DAV - -analytic 46.43281E-2 00.00000E+0 -21.71822E+2 00.00000E+0 00.00000E+0 + -analytic 46.43281E-2 00E+0 -21.71822E+2 00E+0 00E+0 CuCO3(s) -CuCO3 = +1.000Cu+2 +1.000CO3-2 - log_k -11.45 #99GRA/BER in 00PUI/TAX - delta_h -4.977 #kJ/mol -# Enthalpy of formation: -605.353 kJ/mol - -analytic -12.32193E+0 00.00000E+0 25.99668E+1 00.00000E+0 00.00000E+0 +CuCO3 = Cu+2 + CO3-2 + log_k -11.45 #99GRA/BER in 00PUI/TAX + delta_h -4.977 #kJ/mol +# Enthalpy of formation: -605.353 kJ/mol + -analytic -12.32193E+0 00E+0 25.99668E+1 00E+0 00E+0 CuO(s) -CuO = +1.000Cu+2 -2.000H+ +1.000H2O - log_k +7.63 #21RIB/COL from 65SCH/ALT - delta_h -64.616 #kJ/mol -# Enthalpy of formation: -156.313 kJ/mol - -analytic -36.90237E-1 00.00000E+0 33.75129E+2 00.00000E+0 00.00000E+0 +CuO = Cu+2 - 2 H+ + H2O + log_k 7.63 #21RIB/COL from 65SCH/ALT + delta_h -64.616 #kJ/mol +# Enthalpy of formation: -156.313 kJ/mol + -analytic -36.90237E-1 00E+0 33.75129E+2 00E+0 00E+0 CuSe(alfa) -CuSe = +1.000Cu+2 -1.000H+ +1.000HSe- - log_k -25.46 - delta_h +118.700 #kJ/mol +CuSe = Cu+2 - H+ + HSe- + log_k -25.46 + delta_h 118.7 #kJ/mol # Enthalpy of formation: -39.500 kJ/mol 05OLI/NOL - -analytic -46.64653E-1 00.00000E+0 -62.00133E+2 00.00000E+0 00.00000E+0 + -analytic -46.64653E-1 00E+0 -62.00133E+2 00E+0 00E+0 CuSe(beta) -CuSe = +1.000Cu+2 -1.000H+ +1.000HSe- - log_k -25.13 - delta_h +116.000 #kJ/mol +CuSe = Cu+2 - H+ + HSe- + log_k -25.13 + delta_h 116 #kJ/mol # Enthalpy of formation: -36.800 kJ/mol 05OLI/NOL - -analytic -48.07672E-1 00.00000E+0 -60.59102E+2 00.00000E+0 00.00000E+0 + -analytic -48.07672E-1 00E+0 -60.59102E+2 00E+0 00E+0 Dawsonite -NaAl(CO3)(OH)2 = +1.000Na+ +1.000Al+3 -2.000H+ +1.000CO3-2 +2.000H2O - log_k -6.00 - delta_h -61.630 #kJ/mol +NaAl(CO3)(OH)2 = Na+ + Al+3 - 2 H+ + CO3-2 + 2 H2O + log_k -6 + delta_h -61.63 #kJ/mol # Enthalpy of formation: -1964.000 kJ/mol 76FER/STU - -analytic -16.79711E+0 00.00000E+0 32.19159E+2 00.00000E+0 00.00000E+0 - -Vm 59.300 + -analytic -16.79711E+0 00E+0 32.19159E+2 00E+0 00E+0 + -Vm 59.3 Diaspore -AlO(OH) = +1.000Al+3 -3.000H+ +2.000H2O - log_k +6.87 - delta_h -108.760 #kJ/mol +AlO(OH) = Al+3 - 3 H+ + 2 H2O + log_k 6.87 + delta_h -108.76 #kJ/mol # Enthalpy of formation: -1001.300 kJ/mol 95ROB/HEM - -analytic -12.18393E+0 00.00000E+0 56.80930E+2 00.00000E+0 00.00000E+0 + -analytic -12.18393E+0 00E+0 56.8093E+2 00E+0 00E+0 Dickite -Al2Si2O5(OH)4 = +2.000Al+3 -6.000H+ +2.000H4(SiO4) +1.000H2O - log_k +9.39 - delta_h -185.218 #kJ/mol +Al2Si2O5(OH)4 = 2 Al+3 - 6 H+ + 2 H4(SiO4) + H2O + log_k 9.39 + delta_h -185.218 #kJ/mol # Enthalpy of formation: -4099.800 kJ/mol 03FIA/MAJ - -analytic -23.05880E+0 00.00000E+0 96.74610E+2 00.00000E+0 00.00000E+0 + -analytic -23.0588E+0 00E+0 96.7461E+2 00E+0 00E+0 Dolomite -CaMg(CO3)2 = +1.000Ca+2 +1.000Mg+2 +2.000CO3-2 - log_k -17.13 - delta_h -35.960 #kJ/mol +CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + log_k -17.13 + delta_h -35.96 #kJ/mol # Enthalpy of formation: -2324.500 kJ/mol 95ROB/HEM - -analytic -23.42992E+0 00.00000E+0 18.78322E+2 00.00000E+0 00.00000E+0 - -Vm 64.370 + -analytic -23.42992E+0 00E+0 18.78322E+2 00E+0 00E+0 + -Vm 64.37 Downeyite -SeO2 = +2.000H+ +1.000SeO3-2 -1.000H2O - log_k -8.15 - delta_h +4.060 #kJ/mol +SeO2 = 2 H+ + SeO3-2 - H2O + log_k -8.15 + delta_h 4.06 #kJ/mol # Enthalpy of formation: -225.390 kJ/mol 05OLI/NOL - -analytic -74.38719E-1 00.00000E+0 -21.20686E+1 00.00000E+0 00.00000E+0 + -analytic -74.38719E-1 00E+0 -21.20686E+1 00E+0 00E+0 Eastonite -KMg2Al3Si2O10(OH)2 = +2.000Mg+2 +1.000K+ +3.000Al+3 -14.000H+ +2.000H4(SiO4) +4.000H2O - log_k +46.30 - delta_h -518.108 #kJ/mol +KMg2Al3Si2O10(OH)2 = 2 Mg+2 + K+ + 3 Al+3 - 14 H+ + 2 H4(SiO4) + 4 H2O + log_k 46.3 + delta_h -518.108 #kJ/mol # Enthalpy of formation: -6348.940 kJ/mol 98HOL/POW - -analytic -44.46863E+0 00.00000E+0 27.06267E+3 00.00000E+0 00.00000E+0 - -Vm 147.510 + -analytic -44.46863E+0 00E+0 27.06267E+3 00E+0 00E+0 + -Vm 147.51 Epsonite -Mg(SO4):7H2O = +1.000Mg+2 +1.000SO4-2 +7.000H2O - log_k -1.88 #84HAR/MOL - delta_h +10.990 #kJ/mol -# Enthalpy of formation: -3388.138 kJ/mol - -analytic 45.36535E-3 00.00000E+0 -57.40477E+1 00.00000E+0 00.00000E+0 +Mg(SO4):7H2O = Mg+2 + SO4-2 + 7 H2O + log_k -1.88 #84HAR/MOL + delta_h 10.99 #kJ/mol +# Enthalpy of formation: -3388.138 kJ/mol + -analytic 45.36535E-3 00E+0 -57.40477E+1 00E+0 00E+0 Ettringite -Ca6Al2(SO4)3(OH)12:26H2O = +6.000Ca+2 +2.000Al+3 -12.000H+ +3.000SO4-2 +38.000H2O - log_k +56.97 #10BLA/BOU2 - delta_h -379.830 #kJ/mol +Ca6Al2(SO4)3(OH)12:26H2O = 6 Ca+2 + 2 Al+3 - 12 H+ + 3 SO4-2 + 38 H2O + log_k 56.97 #10BLA/BOU2 + delta_h -379.83 #kJ/mol # Enthalpy of formation: -17544.530kJ/mol 10BLA/BOU2 - -analytic -95.73360E-1 00.00000E+0 19.83990E+3 00.00000E+0 00.00000E+0 - -Vm 710.320 + -analytic -95.7336E-1 00E+0 19.8399E+3 00E+0 00E+0 + -Vm 710.32 Ettringite-Fe -Ca6Fe2(SO4)3(OH)12:26H2O = +6.000Ca+2 +2.000Fe+3 -12.000H+ +3.000SO4-2 +38.000H2O - log_k +54.55 #10BLA/BOU2 - delta_h -346.706 #kJ/mol -# Enthalpy of formation: -16600.951kJ/mol - -analytic -61.90284E-1 00.00000E+0 18.10972E+3 00.00000E+0 00.00000E+0 - -Vm 711.800 +Ca6Fe2(SO4)3(OH)12:26H2O = 6 Ca+2 + 2 Fe+3 - 12 H+ + 3 SO4-2 + 38 H2O + log_k 54.55 #10BLA/BOU2 + delta_h -346.706 #kJ/mol +# Enthalpy of formation: -16600.951kJ/mol + -analytic -61.90284E-1 00E+0 18.10972E+3 00E+0 00E+0 + -Vm 711.8 Eu(cr) -Eu = +1.000Eu+3 +3.000e- - log_k +100.64 - delta_h -605.325 #kJ/mol +Eu = Eu+3 + 3 e- + log_k 100.64 + delta_h -605.325 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 82WAG/EVA - -analytic -54.08388E-1 00.00000E+0 31.61833E+3 00.00000E+0 00.00000E+0 + -analytic -54.08388E-1 00E+0 31.61833E+3 00E+0 00E+0 Eu(NO3)3:6H2O(s) -Eu(NO3)3:6H2O = +1.000Eu+3 +3.000NO3- +6.000H2O - log_k +1.84 #95SPA/BRU - delta_h +16.845 #kJ/mol +Eu(NO3)3:6H2O = Eu+3 + 3 NO3- + 6 H2O + log_k 1.84 #95SPA/BRU + delta_h 16.845 #kJ/mol # Enthalpy of formation: -2957.700 kJ/mol 82WAG/EVA - -analytic 47.91117E-1 00.00000E+0 -87.98756E+1 00.00000E+0 00.00000E+0 + -analytic 47.91117E-1 00E+0 -87.98756E+1 00E+0 00E+0 Eu(OH)3(am) -Eu(OH)3 = +1.000Eu+3 -3.000H+ +3.000H2O - log_k +17.60 #98DIA/RAG - -analytic 17.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Eu(OH)3 = Eu+3 - 3 H+ + 3 H2O + log_k 17.6 #98DIA/RAG + -analytic 17.6E+0 00E+0 00E+0 00E+0 00E+0 Eu(OH)3(cr) -Eu(OH)3 = +1.000Eu+3 -3.000H+ +3.000H2O - log_k +15.46 #98DIA/RAG - delta_h -127.543 #kJ/mol -# Enthalpy of formation: -1335.272 kJ/mol - -analytic -68.84574E-1 00.00000E+0 66.62035E+2 00.00000E+0 00.00000E+0 +Eu(OH)3 = Eu+3 - 3 H+ + 3 H2O + log_k 15.46 #98DIA/RAG + delta_h -127.543 #kJ/mol +# Enthalpy of formation: -1335.272 kJ/mol + -analytic -68.84574E-1 00E+0 66.62035E+2 00E+0 00E+0 Eu(PO4):xH2O(s) -Eu(PO4) = +1.000Eu+3 -2.000H+ +1.000H2(PO4)- - log_k -4.84 #95SPA/BRU - -analytic -48.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Eu(PO4) = Eu+3 - 2 H+ + H2(PO4)- + log_k -4.84 #95SPA/BRU + -analytic -48.4E-1 00E+0 00E+0 00E+0 00E+0 Eu2(CO3)3(s) -Eu2(CO3)3 = +2.000Eu+3 +3.000CO3-2 - log_k -35.00 #95SPA/BRU - -analytic -35.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Eu2(CO3)3 = 2 Eu+3 + 3 CO3-2 + log_k -35 #95SPA/BRU + -analytic -35E+0 00E+0 00E+0 00E+0 00E+0 Eu2(SO4)3:8H2O(s) -Eu2(SO4)3:8H2O = +2.000Eu+3 +3.000SO4-2 +8.000H2O - log_k -10.20 #95SPA/BRU - delta_h -90.974 #kJ/mol -# Enthalpy of formation: -6134.332 kJ/mol - -analytic -26.13796E+0 00.00000E+0 47.51903E+2 00.00000E+0 00.00000E+0 +Eu2(SO4)3:8H2O = 2 Eu+3 + 3 SO4-2 + 8 H2O + log_k -10.2 #95SPA/BRU + delta_h -90.974 #kJ/mol +# Enthalpy of formation: -6134.332 kJ/mol + -analytic -26.13796E+0 00E+0 47.51903E+2 00E+0 00E+0 Eu2O3(cubic) -Eu2O3 = +2.000Eu+3 -6.000H+ +3.000H2O - log_k +52.40 #95SPA/BRU - delta_h -405.440 #kJ/mol +Eu2O3 = 2 Eu+3 - 6 H+ + 3 H2O + log_k 52.4 #95SPA/BRU + delta_h -405.44 #kJ/mol # Enthalpy of formation: -1662.700 kJ/mol 82WAG/EVA - -analytic -18.63004E+0 00.00000E+0 21.17761E+3 00.00000E+0 00.00000E+0 + -analytic -18.63004E+0 00E+0 21.17761E+3 00E+0 00E+0 Eu2O3(monoclinic) -Eu2O3 = +2.000Eu+3 -6.000H+ +3.000H2O - log_k +53.47 - delta_h -418.513 #kJ/mol -# Enthalpy of formation: -1649.626 kJ/mol - -analytic -19.85033E+0 00.00000E+0 21.86046E+3 00.00000E+0 00.00000E+0 +Eu2O3 = 2 Eu+3 - 6 H+ + 3 H2O + log_k 53.47 + delta_h -418.513 #kJ/mol +# Enthalpy of formation: -1649.626 kJ/mol + -analytic -19.85033E+0 00E+0 21.86046E+3 00E+0 00E+0 Eu3O4(s) -Eu3O4 = +3.000Eu+3 -8.000H+ +1.000e- +4.000H2O - log_k +93.02 - delta_h -688.765 #kJ/mol -# Enthalpy of formation: -2270.529 kJ/mol - -analytic -27.64645E+0 00.00000E+0 35.97670E+3 00.00000E+0 00.00000E+0 +Eu3O4 = 3 Eu+3 - 8 H+ + e- + 4 H2O + log_k 93.02 + delta_h -688.765 #kJ/mol +# Enthalpy of formation: -2270.529 kJ/mol + -analytic -27.64645E+0 00E+0 35.9767E+3 00E+0 00E+0 EuBr3(s) -EuBr3 = +1.000Eu+3 +3.000Br- - log_k +30.19 #95SPA/BRU - -analytic 30.19000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +EuBr3 = Eu+3 + 3 Br- + log_k 30.19 #95SPA/BRU + -analytic 30.19E+0 00E+0 00E+0 00E+0 00E+0 EuCl(OH)2(s) -EuCl(OH)2 = +1.000Eu+3 -2.000H+ +1.000Cl- +2.000H2O - log_k +9.13 #95SPA/BRU - -analytic 91.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +EuCl(OH)2 = Eu+3 - 2 H+ + Cl- + 2 H2O + log_k 9.13 #95SPA/BRU + -analytic 91.3E-1 00E+0 00E+0 00E+0 00E+0 EuCl2(s) -EuCl2 = +1.000Eu+3 +1.000e- +2.000Cl- - log_k +11.22 #95SPA/BRU - delta_h -115.485 #kJ/mol +EuCl2 = Eu+3 + e- + 2 Cl- + log_k 11.22 #95SPA/BRU + delta_h -115.485 #kJ/mol # Enthalpy of formation: -824.000 kJ/mol 82WAG/EVA - -analytic -90.12104E-1 00.00000E+0 60.32202E+2 00.00000E+0 00.00000E+0 + -analytic -90.12104E-1 00E+0 60.32202E+2 00E+0 00E+0 EuCl3(s) -EuCl3 = +1.000Eu+3 +3.000Cl- - log_k +19.72 #96FAL/REA - delta_h -170.565 #kJ/mol +EuCl3 = Eu+3 + 3 Cl- + log_k 19.72 #96FAL/REA + delta_h -170.565 #kJ/mol # Enthalpy of formation: -936.000 kJ/mol 82WAG/EVA - -analytic -10.16171E+0 00.00000E+0 89.09230E+2 00.00000E+0 00.00000E+0 + -analytic -10.16171E+0 00E+0 89.0923E+2 00E+0 00E+0 EuCl3:6H2O(s) -EuCl3:6H2O = +1.000Eu+3 +3.000Cl- +6.000H2O - log_k +5.20 #95SPA/BRU - delta_h -41.414 #kJ/mol -# Enthalpy of formation: -2780.128 kJ/mol - -analytic -20.55421E-1 00.00000E+0 21.63204E+2 00.00000E+0 00.00000E+0 +EuCl3:6H2O = Eu+3 + 3 Cl- + 6 H2O + log_k 5.2 #95SPA/BRU + delta_h -41.414 #kJ/mol +# Enthalpy of formation: -2780.128 kJ/mol + -analytic -20.55421E-1 00E+0 21.63204E+2 00E+0 00E+0 EuCO3OH(cr) -Eu(CO3)(OH) = +1.000Eu+3 -1.000H+ +1.000CO3-2 +1.000H2O - log_k -9.63 - delta_h -43.385 #kJ/mol +Eu(CO3)(OH) = Eu+3 - H+ + CO3-2 + H2O + log_k -9.63 + delta_h -43.385 #kJ/mol # Enthalpy of formation: -1523.000 kJ/mol 05ROR/FUG - -analytic -17.23073E+0 00.00000E+0 22.66156E+2 00.00000E+0 00.00000E+0 + -analytic -17.23073E+0 00E+0 22.66156E+2 00E+0 00E+0 EuCO3OH:0.5H2O(s) -Eu(CO3)(OH):0.5H2O = +1.000Eu+3 -1.000H+ +1.000CO3-2 +1.500H2O - log_k -7.80 #95SPA/BRU - delta_h -55.900 #kJ/mol +Eu(CO3)(OH):0.5H2O = Eu+3 - H+ + CO3-2 + 1.5 H2O + log_k -7.8 #95SPA/BRU + delta_h -55.9 #kJ/mol # Enthalpy of formation: -1653.400 kJ/mol 05ROR/FUG - -analytic -17.59326E+0 00.00000E+0 29.19860E+2 00.00000E+0 00.00000E+0 + -analytic -17.59326E+0 00E+0 29.1986E+2 00E+0 00E+0 EuF3(s) -EuF3 = +1.000Eu+3 +3.000F- - log_k -18.50 #96FAL/REA - -analytic -18.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +EuF3 = Eu+3 + 3 F- + log_k -18.5 #96FAL/REA + -analytic -18.5E+0 00E+0 00E+0 00E+0 00E+0 EuF3:0.5H2O(s) -EuF3:0.5H2O = +1.000Eu+3 +3.000F- +0.500H2O - log_k -17.20 #95SPA/BRU - -analytic -17.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +EuF3:0.5H2O = Eu+3 + 3 F- + 0.5 H2O + log_k -17.2 #95SPA/BRU + -analytic -17.2E+0 00E+0 00E+0 00E+0 00E+0 EuO(s) -EuO = +1.000Eu+3 -2.000H+ +1.000e- +1.000H2O - log_k +44.77 - delta_h -300.012 #kJ/mol -# Enthalpy of formation: -591.143 kJ/mol - -analytic -77.89846E-1 00.00000E+0 15.67072E+3 00.00000E+0 00.00000E+0 +EuO = Eu+3 - 2 H+ + e- + H2O + log_k 44.77 + delta_h -300.012 #kJ/mol +# Enthalpy of formation: -591.143 kJ/mol + -analytic -77.89846E-1 00E+0 15.67072E+3 00E+0 00E+0 EuOCl(s) -EuOCl = +1.000Eu+3 -2.000H+ +1.000Cl- +1.000H2O - log_k +15.81 #95SPA/BRU - delta_h -154.735 #kJ/mol +EuOCl = Eu+3 - 2 H+ + Cl- + H2O + log_k 15.81 #95SPA/BRU + delta_h -154.735 #kJ/mol # Enthalpy of formation: -903.500 kJ/mol 98BUR/PET - -analytic -11.29841E+0 00.00000E+0 80.82372E+2 00.00000E+0 00.00000E+0 + -analytic -11.29841E+0 00E+0 80.82372E+2 00E+0 00E+0 EuPO4:H2O(cr) -EuPO4:H2O = +1.000Eu+3 -2.000H+ +1.000H2(PO4)- +1.000H2O - log_k -6.44 #97LIU/BYR - -analytic -64.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +EuPO4:H2O = Eu+3 - 2 H+ + H2(PO4)- + H2O + log_k -6.44 #97LIU/BYR + -analytic -64.4E-1 00E+0 00E+0 00E+0 00E+0 EuSO4(s) -EuSO4 = +1.000Eu+3 +1.000e- +1.000SO4-2 - log_k -2.52 #95SPA/BRU - delta_h -92.864 #kJ/mol -# Enthalpy of formation: -1421.801 kJ/mol - -analytic -18.78907E+0 00.00000E+0 48.50625E+2 00.00000E+0 00.00000E+0 +EuSO4 = Eu+3 + e- + SO4-2 + log_k -2.52 #95SPA/BRU + delta_h -92.864 #kJ/mol +# Enthalpy of formation: -1421.801 kJ/mol + -analytic -18.78907E+0 00E+0 48.50625E+2 00E+0 00E+0 Fayalite -Fe2(SiO4) = +2.000Fe+2 -4.000H+ +1.000H4(SiO4) - log_k +19.55 - delta_h -163.644 #kJ/mol +Fe2(SiO4) = 2 Fe+2 - 4 H+ + H4(SiO4) + log_k 19.55 + delta_h -163.644 #kJ/mol # Enthalpy of formation: -1478.140 kJ/mol 95ROB/HEM - -analytic -91.19198E-1 00.00000E+0 85.47721E+2 00.00000E+0 00.00000E+0 + -analytic -91.19198E-1 00E+0 85.47721E+2 00E+0 00E+0 Fe(alpha,cr) -Fe = +1.000Fe+2 +2.000e- - log_k +15.89 - delta_h -90.295 #kJ/mol +Fe = Fe+2 + 2 e- + log_k 15.89 + delta_h -90.295 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 13LEM/BER - -analytic 70.99504E-3 00.00000E+0 47.16436E+2 00.00000E+0 00.00000E+0 + -analytic 70.99504E-3 00E+0 47.16436E+2 00E+0 00E+0 Fe(OH)2(cr) -Fe(OH)2 = +1.000Fe+2 -2.000H+ +2.000H2O - log_k +12.78 - delta_h -87.915 #kJ/mol +Fe(OH)2 = Fe+2 - 2 H+ + 2 H2O + log_k 12.78 + delta_h -87.915 #kJ/mol # Enthalpy of formation: -574.040 kJ/mol 98CHA in 04CHI - -analytic -26.22047E-1 00.00000E+0 45.92120E+2 00.00000E+0 00.00000E+0 + -analytic -26.22047E-1 00E+0 45.9212E+2 00E+0 00E+0 Fe(PO4)(cr) -Fe(PO4) = +1.000Fe+3 -2.000H+ +1.000H2(PO4)- - log_k -1.39 - delta_h -85.096 #kJ/mol +Fe(PO4) = Fe+3 - 2 H+ + H2(PO4)- + log_k -1.39 + delta_h -85.096 #kJ/mol # Enthalpy of formation: -1267.560 kJ/mol 20LEM/PAL - -analytic -16.29818E+0 00.00000E+0 44.44874E+2 00.00000E+0 00.00000E+0 + -analytic -16.29818E+0 00E+0 44.44874E+2 00E+0 00E+0 Fe0.932O(s) -Fe0.932O = +0.932Fe+2 -2.000H+ -0.136e- +1.000H2O - log_k +13.51 - delta_h -104.185 #kJ/mol +Fe0.932O = 0.932 Fe+2 - 2 H+ - 0.136 e- + H2O + log_k 13.51 + delta_h -104.185 #kJ/mol # Enthalpy of formation: -265.800 kJ/mol 20LEM/PAL - -analytic -47.42428E-1 00.00000E+0 54.41962E+2 00.00000E+0 00.00000E+0 + -analytic -47.42428E-1 00E+0 54.41962E+2 00E+0 00E+0 Fe1.04Se(beta) -Fe1.04Se = +1.040Fe+2 -1.000H+ +0.080e- +1.000HSe- - log_k -3.38 - delta_h -10.007 #kJ/mol +Fe1.04Se = 1.04 Fe+2 - H+ + 0.08 e- + HSe- + log_k -3.38 + delta_h -10.007 #kJ/mol # Enthalpy of formation: -69.600 kJ/mol 05OLI/NOL - -analytic -51.33151E-1 00.00000E+0 52.27020E+1 00.00000E+0 00.00000E+0 + -analytic -51.33151E-1 00E+0 52.2702E+1 00E+0 00E+0 Fe2(SeO3)3:6H2O(s) -Fe2(SeO3)3:6H2O = +2.000Fe+3 +3.000SeO3-2 +6.000H2O - log_k -41.58 #05OLI/NOL - -analytic -41.58000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Fe2(SeO3)3:6H2O = 2 Fe+3 + 3 SeO3-2 + 6 H2O + log_k -41.58 #05OLI/NOL + -analytic -41.58E+0 00E+0 00E+0 00E+0 00E+0 Fe3O4(s) -Fe3O4 = +2.000Fe+3 +1.000Fe+2 -8.000H+ +4.000H2O - log_k +12.60 #18BRU/GON - -analytic 12.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Fe3O4 = 2 Fe+3 + Fe+2 - 8 H+ + 4 H2O + log_k 12.6 #18BRU/GON + -analytic 12.6E+0 00E+0 00E+0 00E+0 00E+0 Fe3Se4(gamma) -Fe3Se4 = +3.000Fe+2 -4.000H+ -2.000e- +4.000HSe- - log_k -25.53 - delta_h +21.315 #kJ/mol +Fe3Se4 = 3 Fe+2 - 4 H+ - 2 e- + 4 HSe- + log_k -25.53 + delta_h 21.315 #kJ/mol # Enthalpy of formation: -235.000 kJ/mol 05OLI/NOL - -analytic -21.79577E+0 00.00000E+0 -11.13360E+2 00.00000E+0 00.00000E+0 + -analytic -21.79577E+0 00E+0 -11.1336E+2 00E+0 00E+0 Fe7Se8(alfa) -Fe7Se8 = +7.000Fe+2 -8.000H+ -2.000e- +8.000HSe- - log_k -35.44 - delta_h -54.165 #kJ/mol +Fe7Se8 = 7 Fe+2 - 8 H+ - 2 e- + 8 HSe- + log_k -35.44 + delta_h -54.165 #kJ/mol # Enthalpy of formation: -463.500 kJ/mol 05OLI/NOL - -analytic -44.92930E+0 00.00000E+0 28.29235E+2 00.00000E+0 00.00000E+0 + -analytic -44.9293E+0 00E+0 28.29235E+2 00E+0 00E+0 FeAl2O4(s) -FeAl2O4 = +1.000Fe+2 +2.000Al+3 -8.000H+ +4.000H2O - log_k +27.20 #96FAL/REA - -analytic 27.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +FeAl2O4 = Fe+2 + 2 Al+3 - 8 H+ + 4 H2O + log_k 27.2 #96FAL/REA + -analytic 27.2E+0 00E+0 00E+0 00E+0 00E+0 FeF2(cr) -FeF2 = +1.000Fe+2 +2.000F- - log_k -2.76 - delta_h -48.895 #kJ/mol +FeF2 = Fe+2 + 2 F- + log_k -2.76 + delta_h -48.895 #kJ/mol # Enthalpy of formation: -712.100 kJ/mol 13LEM/BER - -analytic -11.32604E+0 00.00000E+0 25.53964E+2 00.00000E+0 00.00000E+0 + -analytic -11.32604E+0 00E+0 25.53964E+2 00E+0 00E+0 FeMoO4(s) -FeMoO4 = +1.000Fe+2 +1.000MoO4-2 - log_k -8.32 - delta_h -11.893 #kJ/mol -# Enthalpy of formation: -1075.402 kJ/mol - -analytic -10.40356E+0 00.00000E+0 62.12147E+1 00.00000E+0 00.00000E+0 +FeMoO4 = Fe+2 + MoO4-2 + log_k -8.32 + delta_h -11.893 #kJ/mol +# Enthalpy of formation: -1075.402 kJ/mol + -analytic -10.40356E+0 00E+0 62.12147E+1 00E+0 00E+0 FeO(s) -FeO = +1.000Fe+2 -2.000H+ +1.000H2O - log_k +13.39 - delta_h -104.125 #kJ/mol +FeO = Fe+2 - 2 H+ + H2O + log_k 13.39 + delta_h -104.125 #kJ/mol # Enthalpy of formation: -272.000 kJ/mol 95ROB/HEM - -analytic -48.51917E-1 00.00000E+0 54.38828E+2 00.00000E+0 00.00000E+0 - -Vm 12.000 + -analytic -48.51917E-1 00E+0 54.38828E+2 00E+0 00E+0 + -Vm 12 Ferrihydrite(am) -Fe(OH)3 = +1.000Fe+3 -3.000H+ +3.000H2O - log_k +3.92 #21RIB/BEG from 04MAJ/NAV - -analytic 39.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Fe(OH)3 = Fe+3 - 3 H+ + 3 H2O + log_k 3.92 #21RIB/BEG from 04MAJ/NAV + -analytic 39.2E-1 00E+0 00E+0 00E+0 00E+0 Ferrihydrite(cr) -Fe(OH)3 = +1.000Fe+3 -3.000H+ +3.000H2O - log_k +1.22 #21RIB/BEG from 05GRI - -analytic 12.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Fe(OH)3 = Fe+3 - 3 H+ + 3 H2O + log_k 1.22 #21RIB/BEG from 05GRI + -analytic 12.2E-1 00E+0 00E+0 00E+0 00E+0 Ferrihydrite(s) -Fe(OH)3 = +1.000Fe+3 -3.000H+ +3.000H2O - log_k +2.78 #21RIB/BEG from 63SCH/MIC - -analytic 27.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Fe(OH)3 = Fe+3 - 3 H+ + 3 H2O + log_k 2.78 #21RIB/BEG from 63SCH/MIC + -analytic 27.8E-1 00E+0 00E+0 00E+0 00E+0 Ferroselite -FeSe2 = +1.000Fe+2 -2.000H+ -2.000e- +2.000HSe- - log_k -17.10 - delta_h +47.005 #kJ/mol +FeSe2 = Fe+2 - 2 H+ - 2 e- + 2 HSe- + log_k -17.1 + delta_h 47.005 #kJ/mol # Enthalpy of formation: -108.700 kJ/mol 05OLI/NOL - -analytic -88.65077E-1 00.00000E+0 -24.55242E+2 00.00000E+0 00.00000E+0 + -analytic -88.65077E-1 00E+0 -24.55242E+2 00E+0 00E+0 Ferrosilite -FeSiO3 = +1.000Fe+2 -2.000H+ +1.000H4(SiO4) -1.000H2O - log_k +32.71 #95TRO: CEA, N.T.SESD n° 95/49, L. TROTIGNON avril 1996; Critique et sélection de données thermodynamiques en vue de modéliser les équilibres minéral - solution, rapport annuel 1995 - -analytic 32.71000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +FeSiO3 = Fe+2 - 2 H+ + H4(SiO4) - H2O + log_k 32.71 #95TRO: CEA, N.T.SESD n° 95/49, L. TROTIGNON avril 1996; Critique et sélection de données thermodynamiques en vue de modéliser les équilibres minéral - solution, rapport annuel 1995 + -analytic 32.71E+0 00E+0 00E+0 00E+0 00E+0 FeS(am) -FeS = +1.000Fe+2 -1.000H+ +1.000HS- - log_k -2.95 #91DAV - -analytic -29.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +FeS = Fe+2 - H+ + HS- + log_k -2.95 #91DAV + -analytic -29.5E-1 00E+0 00E+0 00E+0 00E+0 Fluorapatite -Ca5F(PO4)3 = +5.000Ca+2 -6.000H+ +1.000F- +3.000H2(PO4)- - log_k -0.91 #74HAG - delta_h -115.603 #kJ/mol -# Enthalpy of formation: -6842.544 kJ/mol - -analytic -21.16278E+0 00.00000E+0 60.38365E+2 00.00000E+0 00.00000E+0 - -Vm 157.600 +Ca5F(PO4)3 = 5 Ca+2 - 6 H+ + F- + 3 H2(PO4)- + log_k -0.91 #74HAG + delta_h -115.603 #kJ/mol +# Enthalpy of formation: -6842.544 kJ/mol + -analytic -21.16278E+0 00E+0 60.38365E+2 00E+0 00E+0 + -Vm 157.6 Fluorite -CaF2 = +1.000Ca+2 +2.000F- - log_k -10.60 #96FAL/REA - delta_h +19.623 #kJ/mol 90NOR/PLU -# Enthalpy of formation: -1233.323 kJ/mol - -analytic -71.62198E-1 00.00000E+0 -10.24981E+2 00.00000E+0 00.00000E+0 - -Vm 24.540 +CaF2 = Ca+2 + 2 F- + log_k -10.6 #96FAL/REA + delta_h 19.623 #kJ/mol 90NOR/PLU +# Enthalpy of formation: -1233.323 kJ/mol + -analytic -71.62198E-1 00E+0 -10.24981E+2 00E+0 00E+0 + -Vm 24.54 Foshagite -Ca4Si3O9(OH)2:0.5H2O = +4.000Ca+2 -8.000H+ +3.000H4(SiO4) -0.500H2O - log_k +65.96 #10BLA/BOU1 - delta_h -380.237 #kJ/mol +Ca4Si3O9(OH)2:0.5H2O = 4 Ca+2 - 8 H+ + 3 H4(SiO4) - 0.5 H2O + log_k 65.96 #10BLA/BOU1 + delta_h -380.237 #kJ/mol # Enthalpy of formation: -6032.430 kJ/mol 56NEW - -analytic -65.46629E-2 00.00000E+0 19.86116E+3 00.00000E+0 00.00000E+0 - -Vm 160.660 + -analytic -65.46629E-2 00E+0 19.86116E+3 00E+0 00E+0 + -Vm 160.66 Friedel-salt -Ca4Al2(OH)12Cl2:4H2O = +4.000Ca+2 +2.000Al+3 -12.000H+ +2.000Cl- +16.000H2O - log_k +74.93 #10BLA/BOU2 - delta_h -486.200 #kJ/mol +Ca4Al2(OH)12Cl2:4H2O = 4 Ca+2 + 2 Al+3 - 12 H+ + 2 Cl- + 16 H2O + log_k 74.93 #10BLA/BOU2 + delta_h -486.2 #kJ/mol # Enthalpy of formation: -7670.040 kJ/mol 76HOU/STE - -analytic -10.24858E+0 00.00000E+0 25.39599E+3 00.00000E+0 00.00000E+0 - -Vm 276.240 + -analytic -10.24858E+0 00E+0 25.39599E+3 00E+0 00E+0 + -Vm 276.24 Galena -PbS = +1.000Pb+2 -1.000H+ +1.000HS- - log_k -14.84 - delta_h +82.940 #kJ/mol +PbS = Pb+2 - H+ + HS- + log_k -14.84 + delta_h 82.94 #kJ/mol # Enthalpy of formation: -98.320 kJ/mol 98CHA - -analytic -30.95357E-2 00.00000E+0 -43.32258E+2 00.00000E+0 00.00000E+0 + -analytic -30.95357E-2 00E+0 -43.32258E+2 00E+0 00E+0 Gaylussite -CaNa2(CO3)2:5H2O = +1.000Ca+2 +2.000Na+ +2.000CO3-2 +5.000H2O - log_k -9.43 #99KON/KON - delta_h +31.099 #kJ/mol -# Enthalpy of formation: -3834.387 kJ/mol - -analytic -39.81689E-1 00.00000E+0 -16.24414E+2 00.00000E+0 00.00000E+0 +CaNa2(CO3)2:5H2O = Ca+2 + 2 Na+ + 2 CO3-2 + 5 H2O + log_k -9.43 #99KON/KON + delta_h 31.099 #kJ/mol +# Enthalpy of formation: -3834.387 kJ/mol + -analytic -39.81689E-1 00E+0 -16.24414E+2 00E+0 00E+0 Gibbsite -Al(OH)3 = +1.000Al+3 -3.000H+ +3.000H2O - log_k +7.74 #95POK/HEL - delta_h -102.784 #kJ/mol -# Enthalpy of formation: -1293.105 kJ/mol - -analytic -10.26698E+0 00.00000E+0 53.68782E+2 00.00000E+0 00.00000E+0 - -Vm 31.960 +Al(OH)3 = Al+3 - 3 H+ + 3 H2O + log_k 7.74 #95POK/HEL + delta_h -102.784 #kJ/mol +# Enthalpy of formation: -1293.105 kJ/mol + -analytic -10.26698E+0 00E+0 53.68782E+2 00E+0 00E+0 + -Vm 31.96 Gismondine -Ca2Al4Si4O16:9H2O = +2.000Ca+2 +4.000Al+3 -16.000H+ +4.000H4(SiO4) +9.000H2O - log_k +38.97 - delta_h -477.046 #kJ/mol +Ca2Al4Si4O16:9H2O = 2 Ca+2 + 4 Al+3 - 16 H+ + 4 H4(SiO4) + 9 H2O + log_k 38.97 + delta_h -477.046 #kJ/mol # Enthalpy of formation: -11179.800kJ/mol 89CHE/RIM - -analytic -44.60487E+0 00.00000E+0 24.91785E+3 00.00000E+0 00.00000E+0 - -Vm 315.070 + -analytic -44.60487E+0 00E+0 24.91785E+3 00E+0 00E+0 + -Vm 315.07 Glaserite -Na2K6(SO4)4 = +6.000K+ +2.000Na+ +4.000SO4-2 - log_k -7.61 #80HAR/WEA - delta_h +78.360 #kJ/mol +Na2K6(SO4)4 = 6 K+ + 2 Na+ + 4 SO4-2 + log_k -7.61 #80HAR/WEA + delta_h 78.36 #kJ/mol # Enthalpy of formation: -5709.240 kJ/mol 80HAR/WEA - -analytic 61.18083E-1 00.00000E+0 -40.93028E+2 00.00000E+0 00.00000E+0 + -analytic 61.18083E-1 00E+0 -40.93028E+2 00E+0 00E+0 Glauberite -Na2Ca(SO4)2 = +1.000Ca+2 +2.000Na+ +2.000SO4-2 - log_k +1.97 #84HAR/MOL - delta_h -13.160 #kJ/mol +Na2Ca(SO4)2 = Ca+2 + 2 Na+ + 2 SO4-2 + log_k 1.97 #84HAR/MOL + delta_h -13.16 #kJ/mol # Enthalpy of formation: -2829.200 kJ/mol 82WAG/EVA - -analytic -33.55330E-2 00.00000E+0 68.73947E+1 00.00000E+0 00.00000E+0 + -analytic -33.5533E-2 00E+0 68.73947E+1 00E+0 00E+0 Glauconite -(K0.75Mg0.25Fe1.5Al0.25)(Al0.25Si3.75)O10(OH)2 = +0.250Mg+2 +0.750K+ +1.250Fe+3 +0.250Fe+2 +0.500Al+3 -7.000H+ +3.750H4(SiO4) -3.000H2O - log_k +1.84 - delta_h -131.056 #kJ/mol +(K0.75Mg0.25Fe1.5Al0.25)(Al0.25Si3.75)O10(OH)2 = 0.25 Mg+2 + 0.75 K+ + 1.25 Fe+3 + 0.25 Fe+2 + 0.5 Al+3 - 7 H+ + 3.75 H4(SiO4) - 3 H2O + log_k 1.84 + delta_h -131.056 #kJ/mol # Enthalpy of formation: -5151.130 kJ/mol 15BLA/VIE - -analytic -21.12003E+0 00.00000E+0 68.45532E+2 00.00000E+0 00.00000E+0 - -Vm 139.760 + -analytic -21.12003E+0 00E+0 68.45532E+2 00E+0 00E+0 + -Vm 139.76 Goethite -FeOOH = +1.000Fe+3 -3.000H+ +2.000H2O - log_k +0.17 - delta_h -61.256 #kJ/mol +FeOOH = Fe+3 - 3 H+ + 2 H2O + log_k 0.17 + delta_h -61.256 #kJ/mol # Enthalpy of formation: -560.460 kJ/mol 13LEM/BER - -analytic -10.56159E+0 00.00000E+0 31.99624E+2 00.00000E+0 00.00000E+0 - -Vm 20.820 + -analytic -10.56159E+0 00E+0 31.99624E+2 00E+0 00E+0 + -Vm 20.82 GR-Cl -Fe3Fe(OH)8Cl = +4.000Fe+2 -8.000H+ -1.000e- +1.000Cl- +8.000H2O - log_k +41.80 - -analytic 41.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Fe3Fe(OH)8Cl = 4 Fe+2 - 8 H+ - e- + Cl- + 8 H2O + log_k 41.8 + -analytic 41.8E+0 00E+0 00E+0 00E+0 00E+0 GR-CO3 -Fe4Fe2(OH)12CO3:2H2O = +6.000Fe+2 -12.000H+ -2.000e- +1.000CO3-2 +14.000H2O - log_k +55.50 - -analytic 55.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Fe4Fe2(OH)12CO3:2H2O = 6 Fe+2 - 12 H+ - 2 e- + CO3-2 + 14 H2O + log_k 55.5 + -analytic 55.5E+0 00E+0 00E+0 00E+0 00E+0 Greenalite -Fe3Si2O5(OH)4 = +3.000Fe+2 -6.000H+ +2.000H4(SiO4) +1.000H2O - log_k +21.82 - delta_h -178.103 #kJ/mol +Fe3Si2O5(OH)4 = 3 Fe+2 - 6 H+ + 2 H4(SiO4) + H2O + log_k 21.82 + delta_h -178.103 #kJ/mol # Enthalpy of formation: -3301.000 kJ/mol 83MIY/KLE - -analytic -93.82306E-1 00.00000E+0 93.02968E+2 00.00000E+0 00.00000E+0 - -Vm 115.000 + -analytic -93.82306E-1 00E+0 93.02968E+2 00E+0 00E+0 + -Vm 115 Greigite -Fe3S4 = +3.000Fe+2 -4.000H+ -2.000e- +4.000HS- - log_k -15.03 - -analytic -15.03000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Fe3S4 = 3 Fe+2 - 4 H+ - 2 e- + 4 HS- + log_k -15.03 + -analytic -15.03E+0 00E+0 00E+0 00E+0 00E+0 GR-SO4 -Fe4Fe2(OH)12SO4 = +6.000Fe+2 -12.000H+ -2.000e- +1.000SO4-2 +12.000H2O - log_k +58.30 - -analytic 58.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Fe4Fe2(OH)12SO4 = 6 Fe+2 - 12 H+ - 2 e- + SO4-2 + 12 H2O + log_k 58.3 + -analytic 58.3E+0 00E+0 00E+0 00E+0 00E+0 Gypsum -CaSO4:2H2O = +1.000Ca+2 +1.000SO4-2 +2.000H2O - log_k -4.61 - delta_h -1.050 #kJ/mol +CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O + log_k -4.61 + delta_h -1.05 #kJ/mol # Enthalpy of formation: -2022.950 kJ/mol 87GAR/PAR - -analytic -47.93952E-1 00.00000E+0 54.84532E+0 00.00000E+0 00.00000E+0 - -Vm 74.690 + -analytic -47.93952E-1 00E+0 54.84532E+0 00E+0 00E+0 + -Vm 74.69 Gyrolite -Ca2Si3O7.5(OH):2H2O = +2.000Ca+2 -4.000H+ +3.000H4(SiO4) -1.500H2O - log_k +22.34 #10BLA/BOU1 - delta_h -122.847 #kJ/mol +Ca2Si3O7.5(OH):2H2O = 2 Ca+2 - 4 H+ + 3 H4(SiO4) - 1.5 H2O + log_k 22.34 #10BLA/BOU1 + delta_h -122.847 #kJ/mol # Enthalpy of formation: -4917.990 kJ/mol 10BLA/BOU1 - -analytic 81.81294E-2 00.00000E+0 64.16746E+2 00.00000E+0 00.00000E+0 - -Vm 137.340 + -analytic 81.81294E-2 00E+0 64.16746E+2 00E+0 00E+0 + -Vm 137.34 H2MoO4(s) -H2MoO4 = +2.000H+ +1.000MoO4-2 - log_k -13.17 - delta_h +48.763 #kJ/mol -# Enthalpy of formation: -1045.763 kJ/mol - -analytic -46.27089E-1 00.00000E+0 -25.47069E+2 00.00000E+0 00.00000E+0 +H2MoO4 = 2 H+ + MoO4-2 + log_k -13.17 + delta_h 48.763 #kJ/mol +# Enthalpy of formation: -1045.763 kJ/mol + -analytic -46.27089E-1 00E+0 -25.47069E+2 00E+0 00E+0 H3Cit:H2O(cr) -H3Cit:H2O = +3.000H+ +1.000Cit-3 +1.000H2O - log_k -12.94 #05HUM/AND - delta_h +32.710 #kJ/mol 05HUM/AND -# Enthalpy of formation: -1838.460 kJ/mol - -analytic -72.09454E-1 00.00000E+0 -17.08562E+2 00.00000E+0 00.00000E+0 +H3Cit:H2O = 3 H+ + Cit-3 + H2O + log_k -12.94 #05HUM/AND + delta_h 32.71 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1838.460 kJ/mol + -analytic -72.09454E-1 00E+0 -17.08562E+2 00E+0 00E+0 H4Edta(cr) -H4Edta = +4.000H+ +1.000Edta-4 - log_k -27.22 #05HUM/AND - delta_h +55.000 #kJ/mol 05HUM/AND -# Enthalpy of formation: -1759.800 kJ/mol - -analytic -17.58441E+0 00.00000E+0 -28.72850E+2 00.00000E+0 00.00000E+0 +H4Edta = 4 H+ + Edta-4 + log_k -27.22 #05HUM/AND + delta_h 55 #kJ/mol 05HUM/AND +# Enthalpy of formation: -1759.800 kJ/mol + -analytic -17.58441E+0 00E+0 -28.7285E+2 00E+0 00E+0 Halite -NaCl = +1.000Na+ +1.000Cl- - log_k +1.59 - delta_h +3.700 #kJ/mol +NaCl = Na+ + Cl- + log_k 1.59 + delta_h 3.7 #kJ/mol # Enthalpy of formation: -411.120 kJ/mol 98CHA - -analytic 22.38212E-1 00.00000E+0 -19.32645E+1 00.00000E+0 00.00000E+0 - -Vm 27.020 + -analytic 22.38212E-1 00E+0 -19.32645E+1 00E+0 00E+0 + -Vm 27.02 Halloysite -Al2Si2O5(OH)4 = +2.000Al+3 -6.000H+ +2.000H4(SiO4) +1.000H2O - log_k +10.32 - delta_h -192.418 #kJ/mol +Al2Si2O5(OH)4 = 2 Al+3 - 6 H+ + 2 H4(SiO4) + H2O + log_k 10.32 + delta_h -192.418 #kJ/mol # Enthalpy of formation: -4092.600 kJ/mol 99DEL/NAV - -analytic -23.39019E+0 00.00000E+0 10.05069E+3 00.00000E+0 00.00000E+0 + -analytic -23.39019E+0 00E+0 10.05069E+3 00E+0 00E+0 Hausmannite -Mn3O4 = +3.000Mn+2 -8.000H+ -2.000e- +4.000H2O - log_k +61.32 #96FAL/REA - -analytic 61.32000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mn3O4 = 3 Mn+2 - 8 H+ - 2 e- + 4 H2O + log_k 61.32 #96FAL/REA + -analytic 61.32E+0 00E+0 00E+0 00E+0 00E+0 HBeidellite-Ca -Ca0.17Al2.34Si3.66O10(OH)2:4.45H2O = +0.170Ca+2 +2.340Al+3 -7.360H+ +3.660H4(SiO4) +1.810H2O - log_k +2.09 - delta_h -160.492 #kJ/mol +Ca0.17Al2.34Si3.66O10(OH)2:4.45H2O = 0.17 Ca+2 + 2.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) + 1.81 H2O + log_k 2.09 + delta_h -160.492 #kJ/mol # Enthalpy of formation: -7056.996 kJ/mol 13BLA/VI; 11VIE/BLA - -analytic -26.02699E+0 00.00000E+0 83.83081E+2 00.00000E+0 00.00000E+0 - -Vm 214.550 + -analytic -26.02699E+0 00E+0 83.83081E+2 00E+0 00E+0 + -Vm 214.55 HBeidellite-K -K0.34Al2.34Si3.66O10(OH)2:1.96H2O = +0.340K+ +2.340Al+3 -7.360H+ +3.660H4(SiO4) -0.680H2O - log_k +2.22 - delta_h -167.142 #kJ/mol +K0.34Al2.34Si3.66O10(OH)2:1.96H2O = 0.34 K+ + 2.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 0.68 H2O + log_k 2.22 + delta_h -167.142 #kJ/mol # Enthalpy of formation: -6332.047 kJ/mol 13BLA/VI; 11VIE/BLA - -analytic -27.06202E+0 00.00000E+0 87.30435E+2 00.00000E+0 00.00000E+0 - -Vm 168.650 + -analytic -27.06202E+0 00E+0 87.30435E+2 00E+0 00E+0 + -Vm 168.65 HBeidellite-Mg -Mg0.17Al2.34Si3.66O10(OH)2:4.61H2O = +0.170Mg+2 +2.340Al+3 -7.360H+ +3.660H4(SiO4) +1.970H2O - log_k +2.21 - delta_h -159.892 #kJ/mol +Mg0.17Al2.34Si3.66O10(OH)2:4.61H2O = 0.17 Mg+2 + 2.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) + 1.97 H2O + log_k 2.21 + delta_h -159.892 #kJ/mol # Enthalpy of formation: -7090.409 kJ/mol 13BLA/VI; 11VIE/BLA - -analytic -25.80188E+0 00.00000E+0 83.51741E+2 00.00000E+0 00.00000E+0 - -Vm 212.610 + -analytic -25.80188E+0 00E+0 83.51741E+2 00E+0 00E+0 + -Vm 212.61 HBeidellite-Na -Na0.34Al2.34Si3.66O10(OH)2:3.84H2O = +0.340Na+ +2.340Al+3 -7.360H+ +3.660H4(SiO4) +1.200H2O - log_k +1.83 - delta_h -171.523 #kJ/mol +Na0.34Al2.34Si3.66O10(OH)2:3.84H2O = 0.34 Na+ + 2.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) + 1.2 H2O + log_k 1.83 + delta_h -171.523 #kJ/mol # Enthalpy of formation: -6861.015 kJ/mol 13BLA/VI; 11VIE/BLA - -analytic -28.21954E+0 00.00000E+0 89.59270E+2 00.00000E+0 00.00000E+0 - -Vm 201.940 + -analytic -28.21954E+0 00E+0 89.5927E+2 00E+0 00E+0 + -Vm 201.94 Heazlewoodite -Ni3S2 = +3.000Ni+2 -2.000H+ +2.000e- +2.000HS- - log_k -17.23 - delta_h +19.564 #kJ/mol +Ni3S2 = 3 Ni+2 - 2 H+ + 2 e- + 2 HS- + log_k -17.23 + delta_h 19.564 #kJ/mol # Enthalpy of formation: -217.200 kJ/mol 05GAM/BUG - -analytic -13.80253E+0 00.00000E+0 -10.21899E+2 00.00000E+0 00.00000E+0 + -analytic -13.80253E+0 00E+0 -10.21899E+2 00E+0 00E+0 Hematite(cr) -Fe2O3 = +2.000Fe+3 -6.000H+ +3.000H2O - log_k -0.83 #21RIB/BEG from 05GRI - delta_h -127.150 #kJ/mol -# Enthalpy of formation: -830.451 kJ/mol - -analytic -23.10572E+0 00.00000E+0 66.41507E+2 00.00000E+0 00.00000E+0 +Fe2O3 = 2 Fe+3 - 6 H+ + 3 H2O + log_k -0.83 #21RIB/BEG from 05GRI + delta_h -127.15 #kJ/mol +# Enthalpy of formation: -830.451 kJ/mol + -analytic -23.10572E+0 00E+0 66.41507E+2 00E+0 00E+0 Hematite(s) -Fe2O3 = +2.000Fe+3 -6.000H+ +3.000H2O - log_k -0.10 - delta_h -131.312 #kJ/mol +Fe2O3 = 2 Fe+3 - 6 H+ + 3 H2O + log_k -0.1 + delta_h -131.312 #kJ/mol # Enthalpy of formation: -826.290 kJ/mol 13LEM/BER - -analytic -23.10487E+0 00.00000E+0 68.58903E+2 00.00000E+0 00.00000E+0 - -Vm 30.270 + -analytic -23.10487E+0 00E+0 68.58903E+2 00E+0 00E+0 + -Vm 30.27 Hemicarboaluminate -Ca6O6:Al4O6:CaCO3:Ca(OH)2:21H2O = +8.000Ca+2 +4.000Al+3 -26.000H+ +1.000CO3-2 +35.000H2O - log_k +173.20 #07MAT/LOT1 - delta_h -1189.079 #kJ/mol -# Enthalpy of formation: -15987.789kJ/mol - -analytic -35.11770E+0 00.00000E+0 62.10992E+3 00.00000E+0 00.00000E+0 - -Vm 569.020 +Ca6O6:Al4O6:CaCO3:Ca(OH)2:21H2O = 8 Ca+2 + 4 Al+3 - 26 H+ + CO3-2 + 35 H2O + log_k 173.2 #07MAT/LOT1 + delta_h -1189.079 #kJ/mol +# Enthalpy of formation: -15987.789kJ/mol + -analytic -35.1177E+0 00E+0 62.10992E+3 00E+0 00E+0 + -Vm 569.02 Herzenbergite -SnS = +1.000Sn+2 -1.000H+ +1.000HS- - log_k -16.21 - delta_h +83.683 #kJ/mol +SnS = Sn+2 - H+ + HS- + log_k -16.21 + delta_h 83.683 #kJ/mol # Enthalpy of formation: -109.600 kJ/mol 12GAM/GAJ - -analytic -15.49368E-1 00.00000E+0 -43.71068E+2 00.00000E+0 00.00000E+0 + -analytic -15.49368E-1 00E+0 -43.71068E+2 00E+0 00E+0 Heulandite_Ca -Ca1.07Al2.14Si6.86O18:6.17H2O = +1.070Ca+2 +2.140Al+3 -8.560H+ +6.860H4(SiO4) -3.270H2O - log_k +2.46 #09BLA - delta_h -155.113 #kJ/mol +Ca1.07Al2.14Si6.86O18:6.17H2O = 1.07 Ca+2 + 2.14 Al+3 - 8.56 H+ + 6.86 H4(SiO4) - 3.27 H2O + log_k 2.46 #09BLA + delta_h -155.113 #kJ/mol # Enthalpy of formation: -10667.200kJ/mol 09BLA - -analytic -24.71463E+0 00.00000E+0 81.02116E+2 00.00000E+0 00.00000E+0 - -Vm 322.060 + -analytic -24.71463E+0 00E+0 81.02116E+2 00E+0 00E+0 + -Vm 322.06 Heulandite_Na -Na2.14Al2.14Si6.86O18:6.17H2O = +2.140Na+ +2.140Al+3 -8.560H+ +6.860H4(SiO4) -3.270H2O - log_k +2.80 #09BLA - delta_h -142.780 #kJ/mol +Na2.14Al2.14Si6.86O18:6.17H2O = 2.14 Na+ + 2.14 Al+3 - 8.56 H+ + 6.86 H4(SiO4) - 3.27 H2O + log_k 2.8 #09BLA + delta_h -142.78 #kJ/mol # Enthalpy of formation: -10612.850kJ/mol 09BLA - -analytic -22.21398E+0 00.00000E+0 74.57919E+2 00.00000E+0 00.00000E+0 - -Vm 325.000 + -analytic -22.21398E+0 00E+0 74.57919E+2 00E+0 00E+0 + -Vm 325 Hexahydrite -Mg(SO4):6H2O = +1.000Mg+2 +1.000SO4-2 +6.000H2O - log_k -1.64 #84HAR/MOL - delta_h -4.625 #kJ/mol -# Enthalpy of formation: -3086.692 kJ/mol - -analytic -24.50265E-1 00.00000E+0 24.15806E+1 00.00000E+0 00.00000E+0 +Mg(SO4):6H2O = Mg+2 + SO4-2 + 6 H2O + log_k -1.64 #84HAR/MOL + delta_h -4.625 #kJ/mol +# Enthalpy of formation: -3086.692 kJ/mol + -analytic -24.50265E-1 00E+0 24.15806E+1 00E+0 00E+0 Hf(cr) -Hf = +4.000e- +1.000Hf+4 - log_k +97.20 - delta_h -628.910 #kJ/mol +Hf = 4 e- + Hf+4 + log_k 97.2 + delta_h -628.91 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 79ROB/HEM - -analytic -12.98030E+0 00.00000E+0 32.85026E+3 00.00000E+0 00.00000E+0 + -analytic -12.9803E+0 00E+0 32.85026E+3 00E+0 00E+0 Hf(HPO4)2:H2O(s) -Hf(HPO4)2:H2O = -2.000H+ +2.000H2(PO4)- +1.000Hf+4 +1.000H2O - log_k -21.05 #25HEV/KIM recalculated; Uncertainty is by analogy with Zr(HPO4)2:H2O(s) and is preliminary. - delta_h -38.340 #kJ/mol +Hf(HPO4)2:H2O = -2 H+ + 2 H2(PO4)- + Hf+4 + H2O + log_k -21.05 #25HEV/KIM recalculated; Uncertainty is by analogy with Zr(HPO4)2:H2O(s) and is preliminary. + delta_h -38.34 #kJ/mol # Enthalpy of formation: -3481.600 kJ/mol 97KAR/CHE - -analytic -27.76688E+0 00.00000E+0 20.02638E+2 00.00000E+0 00.00000E+0 + -analytic -27.76688E+0 00E+0 20.02638E+2 00E+0 00E+0 HfO2(am) -HfO2 = -4.000H+ +1.000Hf+4 +2.000H2O - log_k +0.90 #01RAI/XIA - delta_h -98.870 #kJ/mol +HfO2 = -4 H+ + Hf+4 + 2 H2O + log_k 0.9 #01RAI/XIA + delta_h -98.87 #kJ/mol # Enthalpy of formation: -1101.700 kJ/mol 98KAR/CHE - -analytic -16.42128E+0 00.00000E+0 51.64340E+2 00.00000E+0 00.00000E+0 + -analytic -16.42128E+0 00E+0 51.6434E+2 00E+0 00E+0 HfO2(cr) -HfO2 = -4.000H+ +1.000Hf+4 +2.000H2O - log_k -5.62 - delta_h -82.940 #kJ/mol +HfO2 = -4 H+ + Hf+4 + 2 H2O + log_k -5.62 + delta_h -82.94 #kJ/mol # Enthalpy of formation: -1117.630 kJ/mol 75KOR/USH - -analytic -20.15046E+0 00.00000E+0 43.32258E+2 00.00000E+0 00.00000E+0 + -analytic -20.15046E+0 00E+0 43.32258E+2 00E+0 00E+0 Hg(l) -Hg = +2.000e- +1.000Hg+2 - log_k +28.85 - delta_h -170.210 #kJ/mol +Hg = 2 e- + Hg+2 + log_k 28.85 + delta_h -170.21 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 89COX/WAG - -analytic -96.95120E-2 00.00000E+0 88.90687E+2 00.00000E+0 00.00000E+0 + -analytic -96.9512E-2 00E+0 88.90687E+2 00E+0 00E+0 Hg2Cl2(s) -Hg2Cl2 = +2.000Cl- +1.000Hg2+2 - log_k -17.85 - delta_h +98.030 #kJ/mol +Hg2Cl2 = 2 Cl- + Hg2+2 + log_k -17.85 + delta_h 98.03 #kJ/mol # Enthalpy of formation: -265.370 kJ/mol 89COX/WAG - -analytic -67.58812E-2 00.00000E+0 -51.20464E+2 00.00000E+0 00.00000E+0 + -analytic -67.58812E-2 00E+0 -51.20464E+2 00E+0 00E+0 Hg3(PO4)2(s) -Hg3(PO4)2 = -4.000H+ +2.000H2(PO4)- +3.000Hg+2 - log_k -13.01 #05POW/BRO - -analytic -13.01000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Hg3(PO4)2 = -4 H+ + 2 H2(PO4)- + 3 Hg+2 + log_k -13.01 #05POW/BRO + -analytic -13.01E+0 00E+0 00E+0 00E+0 00E+0 HgCl2(s) -HgCl2 = +2.000Cl- +1.000Hg+2 - log_k -14.57 #74AND/CUM - -analytic -14.57000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +HgCl2 = 2 Cl- + Hg+2 + log_k -14.57 #74AND/CUM + -analytic -14.57E+0 00E+0 00E+0 00E+0 00E+0 HgCO3:2HgO(s) -HgCO3:2HgO = -4.000H+ +1.000CO3-2 +2.000H2O +3.000Hg+2 - log_k -11.48 #05POW/BRO - -analytic -11.48000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +HgCO3:2HgO = -4 H+ + CO3-2 + 2 H2O + 3 Hg+2 + log_k -11.48 #05POW/BRO + -analytic -11.48E+0 00E+0 00E+0 00E+0 00E+0 HgHPO4(s) -HgHPO4 = -1.000H+ +1.000H2(PO4)- +1.000Hg+2 - log_k -7.16 #05POW/BRO - -analytic -71.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +HgHPO4 = - H+ + H2(PO4)- + Hg+2 + log_k -7.16 #05POW/BRO + -analytic -71.6E-1 00E+0 00E+0 00E+0 00E+0 HgO(s) -HgO = -2.000H+ +1.000H2O +1.000Hg+2 - log_k +2.37 #05POW/BRO - delta_h -25.300 #kJ/mol 05POW/BRO -# Enthalpy of formation: -90.320 kJ/mol - -analytic -20.62370E-1 00.00000E+0 13.21511E+2 00.00000E+0 00.00000E+0 +HgO = -2 H+ + H2O + Hg+2 + log_k 2.37 #05POW/BRO + delta_h -25.3 #kJ/mol 05POW/BRO +# Enthalpy of formation: -90.320 kJ/mol + -analytic -20.6237E-1 00E+0 13.21511E+2 00E+0 00E+0 Hillebrandite -Ca2SiO3(OH)2:0.17H2O = +2.000Ca+2 -4.000H+ +1.000H4(SiO4) +1.170H2O - log_k +36.95 #10BLA/BOU1 - delta_h -219.135 #kJ/mol +Ca2SiO3(OH)2:0.17H2O = 2 Ca+2 - 4 H+ + H4(SiO4) + 1.17 H2O + log_k 36.95 #10BLA/BOU1 + delta_h -219.135 #kJ/mol # Enthalpy of formation: -2662.480 kJ/mol 56NEW - -analytic -14.40804E-1 00.00000E+0 11.44622E+3 00.00000E+0 00.00000E+0 - -Vm 72.580 + -analytic -14.40804E-1 00E+0 11.44622E+3 00E+0 00E+0 + -Vm 72.58 HMontmorillonite-BCCa -Ca0.17Mg0.34Al1.66Si4O10(OH)2:4.45H2O = +0.170Ca+2 +0.340Mg+2 +1.660Al+3 -6.000H+ +4.000H4(SiO4) +0.450H2O - log_k +2.18 - delta_h -118.558 #kJ/mol +Ca0.17Mg0.34Al1.66Si4O10(OH)2:4.45H2O = 0.17 Ca+2 + 0.34 Mg+2 + 1.66 Al+3 - 6 H+ + 4 H4(SiO4) + 0.45 H2O + log_k 2.18 + delta_h -118.558 #kJ/mol # Enthalpy of formation: -6999.676 kJ/mol 13BLA/VI; 11VIE/BLA - -analytic -18.59047E+0 00.00000E+0 61.92716E+2 00.00000E+0 00.00000E+0 - -Vm 216.020 + -analytic -18.59047E+0 00E+0 61.92716E+2 00E+0 00E+0 + -Vm 216.02 HMontmorillonite-BCK -K0.34Mg0.34Al1.66Si4O10(OH)2:1.96H2O = +0.340Mg+2 +0.340K+ +1.660Al+3 -6.000H+ +4.000H4(SiO4) -2.040H2O - log_k +2.07 - delta_h -123.827 #kJ/mol +K0.34Mg0.34Al1.66Si4O10(OH)2:1.96H2O = 0.34 Mg+2 + 0.34 K+ + 1.66 Al+3 - 6 H+ + 4 H4(SiO4) - 2.04 H2O + log_k 2.07 + delta_h -123.827 #kJ/mol # Enthalpy of formation: -6276.107 kJ/mol 13BLA/VI; 11VIE/BLA - -analytic -19.62356E+0 00.00000E+0 64.67935E+2 00.00000E+0 00.00000E+0 - -Vm 170.130 + -analytic -19.62356E+0 00E+0 64.67935E+2 00E+0 00E+0 + -Vm 170.13 HMontmorillonite-BCMg -Mg0.17Mg0.34Al1.66Si4O10(OH)2:4.61H2O = +0.510Mg+2 +1.660Al+3 -6.000H+ +4.000H4(SiO4) +0.610H2O - log_k +2.33 - delta_h -118.107 #kJ/mol +Mg0.17Mg0.34Al1.66Si4O10(OH)2:4.61H2O = 0.51 Mg+2 + 1.66 Al+3 - 6 H+ + 4 H4(SiO4) + 0.61 H2O + log_k 2.33 + delta_h -118.107 #kJ/mol # Enthalpy of formation: -7032.939 kJ/mol 13BLA/VI; 11VIE/BLA - -analytic -18.36146E+0 00.00000E+0 61.69158E+2 00.00000E+0 00.00000E+0 - -Vm 214.080 + -analytic -18.36146E+0 00E+0 61.69158E+2 00E+0 00E+0 + -Vm 214.08 HMontmorillonite-BCNa -Na0.34Mg0.34Al1.66Si4O10(OH)2:3.84H2O = +0.340Mg+2 +0.340Na+ +1.660Al+3 -6.000H+ +4.000H4(SiO4) -0.160H2O - log_k +1.77 - delta_h -128.688 #kJ/mol +Na0.34Mg0.34Al1.66Si4O10(OH)2:3.84H2O = 0.34 Mg+2 + 0.34 Na+ + 1.66 Al+3 - 6 H+ + 4 H4(SiO4) - 0.16 H2O + log_k 1.77 + delta_h -128.688 #kJ/mol # Enthalpy of formation: -6804.595 kJ/mol 13BLA/VI; 11VIE/BLA - -analytic -20.77517E+0 00.00000E+0 67.21842E+2 00.00000E+0 00.00000E+0 - -Vm 203.420 + -analytic -20.77517E+0 00E+0 67.21842E+2 00E+0 00E+0 + -Vm 203.42 HMontmorillonite-HCCa -Ca0.3Mg0.6Al1.4Si4O10(OH)2:4.45H2O = +0.300Ca+2 +0.600Mg+2 +1.400Al+3 -6.000H+ +4.000H4(SiO4) +0.450H2O - log_k +6.15 - delta_h -134.134 #kJ/mol +Ca0.3Mg0.6Al1.4Si4O10(OH)2:4.45H2O = 0.3 Ca+2 + 0.6 Mg+2 + 1.4 Al+3 - 6 H+ + 4 H4(SiO4) + 0.45 H2O + log_k 6.15 + delta_h -134.134 #kJ/mol # Enthalpy of formation: -7036.126 kJ/mol 13BLA/VI; 11VIE/BLA - -analytic -17.34927E+0 00.00000E+0 70.06307E+2 00.00000E+0 00.00000E+0 - -Vm 220.760 + -analytic -17.34927E+0 00E+0 70.06307E+2 00E+0 00E+0 + -Vm 220.76 HMontmorillonite-HCK -K0.6Mg0.6Al1.4Si4O10(OH)2:1.96H2O = +0.600Mg+2 +0.600K+ +1.400Al+3 -6.000H+ +4.000H4(SiO4) -2.040H2O - log_k +4.24 - delta_h -119.730 #kJ/mol +K0.6Mg0.6Al1.4Si4O10(OH)2:1.96H2O = 0.6 Mg+2 + 0.6 K+ + 1.4 Al+3 - 6 H+ + 4 H4(SiO4) - 2.04 H2O + log_k 4.24 + delta_h -119.73 #kJ/mol # Enthalpy of formation: -6327.197 kJ/mol 13BLA/VI; 11VIE/BLA - -analytic -16.73580E+0 00.00000E+0 62.53933E+2 00.00000E+0 00.00000E+0 - -Vm 174.180 + -analytic -16.7358E+0 00E+0 62.53933E+2 00E+0 00E+0 + -Vm 174.18 HMontmorillonite-HCMg -Mg0.3Mg0.6Al1.4Si4O10(OH)2:4.61H2O = +0.900Mg+2 +1.400Al+3 -6.000H+ +4.000H4(SiO4) +0.610H2O - log_k +6.47 - delta_h -133.713 #kJ/mol +Mg0.3Mg0.6Al1.4Si4O10(OH)2:4.61H2O = 0.9 Mg+2 + 1.4 Al+3 - 6 H+ + 4 H4(SiO4) + 0.61 H2O + log_k 6.47 + delta_h -133.713 #kJ/mol # Enthalpy of formation: -7059.479 kJ/mol 13BLA/VI; 11VIE/BLA - -analytic -16.95551E+0 00.00000E+0 69.84316E+2 00.00000E+0 00.00000E+0 - -Vm 215.180 + -analytic -16.95551E+0 00E+0 69.84316E+2 00E+0 00E+0 + -Vm 215.18 HMontmorillonite-HCNa -Na0.6Mg0.6Al1.4Si4O10(OH)2:3.84H2O = +0.600Mg+2 +0.600Na+ +1.400Al+3 -6.000H+ +4.000H4(SiO4) -0.160H2O - log_k +4.54 - delta_h -132.492 #kJ/mol +Na0.6Mg0.6Al1.4Si4O10(OH)2:3.84H2O = 0.6 Mg+2 + 0.6 Na+ + 1.4 Al+3 - 6 H+ + 4 H4(SiO4) - 0.16 H2O + log_k 4.54 + delta_h -132.492 #kJ/mol # Enthalpy of formation: -6844.715 kJ/mol 13BLA/VI; 11VIE/BLA - -analytic -18.67160E+0 00.00000E+0 69.20539E+2 00.00000E+0 00.00000E+0 - -Vm 206.920 + -analytic -18.6716E+0 00E+0 69.20539E+2 00E+0 00E+0 + -Vm 206.92 HNontronite-Ca -Ca0.17Fe1.67Al0.67Si3.66O10(OH)2:4.45H2O = +0.170Ca+2 +1.670Fe+3 +0.670Al+3 -7.360H+ +3.660H4(SiO4) +1.810H2O - log_k -2.89 - delta_h -111.618 #kJ/mol +Ca0.17Fe1.67Al0.67Si3.66O10(OH)2:4.45H2O = 0.17 Ca+2 + 1.67 Fe+3 + 0.67 Al+3 - 7.36 H+ + 3.66 H4(SiO4) + 1.81 H2O + log_k -2.89 + delta_h -111.618 #kJ/mol # Enthalpy of formation: -6290.336 kJ/mol 13BLA/VI; 11VIE/BLA - -analytic -22.44463E+0 00.00000E+0 58.30214E+2 00.00000E+0 00.00000E+0 - -Vm 214.180 + -analytic -22.44463E+0 00E+0 58.30214E+2 00E+0 00E+0 + -Vm 214.18 HNontronite-K -K0.34Fe1.67Al0.67Si3.66O10(OH)2:1.96H2O = +0.340K+ +1.670Fe+3 +0.670Al+3 -7.360H+ +3.660H4(SiO4) -0.680H2O - log_k +0.38 - delta_h -118.278 #kJ/mol +K0.34Fe1.67Al0.67Si3.66O10(OH)2:1.96H2O = 0.34 K+ + 1.67 Fe+3 + 0.67 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 0.68 H2O + log_k 0.38 + delta_h -118.278 #kJ/mol # Enthalpy of formation: -5565.377 kJ/mol 13BLA/VI; 11VIE/BLA - -analytic -20.34142E+0 00.00000E+0 61.78090E+2 00.00000E+0 00.00000E+0 - -Vm 168.280 + -analytic -20.34142E+0 00E+0 61.7809E+2 00E+0 00E+0 + -Vm 168.28 HNontronite-Mg -Mg0.17Fe1.67Al0.67Si3.66O10(OH)2:4.61H2O = +0.170Mg+2 +1.670Fe+3 +0.670Al+3 -7.360H+ +3.660H4(SiO4) +1.970H2O - log_k -2.59 - delta_h -111.018 #kJ/mol +Mg0.17Fe1.67Al0.67Si3.66O10(OH)2:4.61H2O = 0.17 Mg+2 + 1.67 Fe+3 + 0.67 Al+3 - 7.36 H+ + 3.66 H4(SiO4) + 1.97 H2O + log_k -2.59 + delta_h -111.018 #kJ/mol # Enthalpy of formation: -6323.749 kJ/mol 13BLA/VI; 11VIE/BLA - -analytic -22.03952E+0 00.00000E+0 57.98874E+2 00.00000E+0 00.00000E+0 - -Vm 212.670 + -analytic -22.03952E+0 00E+0 57.98874E+2 00E+0 00E+0 + -Vm 212.67 HNontronite-Na -Na0.34Fe1.67Al0.67Si3.66O10(OH)2:3.84H2O = +0.340Na+ +1.670Fe+3 +0.670Al+3 -7.360H+ +3.660H4(SiO4) +1.200H2O - log_k -3.14 - delta_h -122.648 #kJ/mol +Na0.34Fe1.67Al0.67Si3.66O10(OH)2:3.84H2O = 0.34 Na+ + 1.67 Fe+3 + 0.67 Al+3 - 7.36 H+ + 3.66 H4(SiO4) + 1.2 H2O + log_k -3.14 + delta_h -122.648 #kJ/mol # Enthalpy of formation: -6094.355 kJ/mol 13BLA/VI; 11VIE/BLA - -analytic -24.62701E+0 00.00000E+0 64.06351E+2 00.00000E+0 00.00000E+0 - -Vm 201.570 + -analytic -24.62701E+0 00E+0 64.06351E+2 00E+0 00E+0 + -Vm 201.57 Ho(cr) -Ho = +1.000Ho+3 +3.000e- - log_k +118.31 - delta_h -707.042 #kJ/mol +Ho = Ho+3 + 3 e- + log_k 118.31 + delta_h -707.042 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 82WAG/EVA - -analytic -55.58441E-1 00.00000E+0 36.93138E+3 00.00000E+0 00.00000E+0 + -analytic -55.58441E-1 00E+0 36.93138E+3 00E+0 00E+0 Ho(OH)3(am) -Ho(OH)3 = -3.000H+ +1.000Ho+3 +3.000H2O - log_k +17.48 #98DIA/RAG - -analytic 17.48000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ho(OH)3 = -3 H+ + Ho+3 + 3 H2O + log_k 17.48 #98DIA/RAG + -analytic 17.48E+0 00E+0 00E+0 00E+0 00E+0 Ho(OH)3(s) -Ho(OH)3 = -3.000H+ +1.000Ho+3 +3.000H2O - log_k +15.43 #98DIA/RAG - -analytic 15.43000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ho(OH)3 = -3 H+ + Ho+3 + 3 H2O + log_k 15.43 #98DIA/RAG + -analytic 15.43E+0 00E+0 00E+0 00E+0 00E+0 Ho(PO4):xH2O(s) -Ho(PO4) = -2.000H+ +1.000Ho+3 +1.000H2(PO4)- - log_k -4.64 #95SPA/BRU - -analytic -46.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ho(PO4) = -2 H+ + Ho+3 + H2(PO4)- + log_k -4.64 #95SPA/BRU + -analytic -46.4E-1 00E+0 00E+0 00E+0 00E+0 Ho2(CO3)3(s) -Ho2(CO3)3 = +2.000Ho+3 +3.000CO3-2 - log_k -33.80 #95SPA/BRU - -analytic -33.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ho2(CO3)3 = 2 Ho+3 + 3 CO3-2 + log_k -33.8 #95SPA/BRU + -analytic -33.8E+0 00E+0 00E+0 00E+0 00E+0 Ho2O3(s) -Ho2O3 = -6.000H+ +2.000Ho+3 +3.000H2O - log_k +47.41 - delta_h -390.706 #kJ/mol -# Enthalpy of formation: -1880.868 kJ/mol - -analytic -21.03875E+0 00.00000E+0 20.40800E+3 00.00000E+0 00.00000E+0 +Ho2O3 = -6 H+ + 2 Ho+3 + 3 H2O + log_k 47.41 + delta_h -390.706 #kJ/mol +# Enthalpy of formation: -1880.868 kJ/mol + -analytic -21.03875E+0 00E+0 20.408E+3 00E+0 00E+0 HoCl3:6H2O(s) -HoCl3:6H2O = +1.000Ho+3 +3.000Cl- +6.000H2O - log_k +5.39 #95SPA/BRU - delta_h -43.846 #kJ/mol -# Enthalpy of formation: -2879.413 kJ/mol - -analytic -22.91489E-1 00.00000E+0 22.90236E+2 00.00000E+0 00.00000E+0 +HoCl3:6H2O = Ho+3 + 3 Cl- + 6 H2O + log_k 5.39 #95SPA/BRU + delta_h -43.846 #kJ/mol +# Enthalpy of formation: -2879.413 kJ/mol + -analytic -22.91489E-1 00E+0 22.90236E+2 00E+0 00E+0 HoF3:0.5H2O(s) -HoF3:0.5H2O = +1.000Ho+3 +3.000F- +0.500H2O - log_k -16.40 #95SPA/BRU - delta_h -149.007 #kJ/mol +HoF3:0.5H2O = Ho+3 + 3 F- + 0.5 H2O + log_k -16.4 #95SPA/BRU + delta_h -149.007 #kJ/mol # Enthalpy of formation: -1707.000 kJ/mol 82WAG/EVA - -analytic -42.50491E+0 00.00000E+0 77.83178E+2 00.00000E+0 00.00000E+0 + -analytic -42.50491E+0 00E+0 77.83178E+2 00E+0 00E+0 HoPO4:H2O(cr) -HoPO4:H2O = -2.000H+ +1.000Ho+3 +1.000H2(PO4)- +1.000H2O - log_k -5.56 #97LIU/BYR - -analytic -55.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +HoPO4:H2O = -2 H+ + Ho+3 + H2(PO4)- + H2O + log_k -5.56 #97LIU/BYR + -analytic -55.6E-1 00E+0 00E+0 00E+0 00E+0 HSaponite-Ca -Ca0.17Mg3Al0.34Si3.66O10(OH)2:4.45H2O = +0.170Ca+2 +3.000Mg+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) +1.810H2O - log_k +28.36 - delta_h -239.662 #kJ/mol +Ca0.17Mg3Al0.34Si3.66O10(OH)2:4.45H2O = 0.17 Ca+2 + 3 Mg+2 + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) + 1.81 H2O + log_k 28.36 + delta_h -239.662 #kJ/mol # Enthalpy of formation: -7302.026 kJ/mol 13BLA/VI; 11VIE/BLA - -analytic -13.62698E+0 00.00000E+0 12.51842E+3 00.00000E+0 00.00000E+0 - -Vm 223.010 + -analytic -13.62698E+0 00E+0 12.51842E+3 00E+0 00E+0 + -Vm 223.01 HSaponite-FeCa -Ca0.17Mg2FeAl0.34Si3.66O10(OH)2:4.45H2O = +0.170Ca+2 +2.000Mg+2 +1.000Fe+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) +1.810H2O - log_k +27.97 - delta_h -235.847 #kJ/mol +Ca0.17Mg2FeAl0.34Si3.66O10(OH)2:4.45H2O = 0.17 Ca+2 + 2 Mg+2 + Fe+2 + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) + 1.81 H2O + log_k 27.97 + delta_h -235.847 #kJ/mol # Enthalpy of formation: -6929.136 kJ/mol 13BLA/VI; 11VIE/BLA - -analytic -13.34862E+0 00.00000E+0 12.31915E+3 00.00000E+0 00.00000E+0 - -Vm 225.590 + -analytic -13.34862E+0 00E+0 12.31915E+3 00E+0 00E+0 + -Vm 225.59 HSaponite-FeK -K0.34Mg2FeAl0.34Si3.66O10(OH)2:1.96H2O = +2.000Mg+2 +0.340K+ +1.000Fe+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) -0.680H2O - log_k +28.11 - delta_h -242.507 #kJ/mol +K0.34Mg2FeAl0.34Si3.66O10(OH)2:1.96H2O = 2 Mg+2 + 0.34 K+ + Fe+2 + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 0.68 H2O + log_k 28.11 + delta_h -242.507 #kJ/mol # Enthalpy of formation: -6204.177 kJ/mol 13BLA/VI; 11VIE/BLA - -analytic -14.37540E+0 00.00000E+0 12.66702E+3 00.00000E+0 00.00000E+0 - -Vm 179.690 + -analytic -14.3754E+0 00E+0 12.66702E+3 00E+0 00E+0 + -Vm 179.69 HSaponite-FeMg -Mg0.17Mg2FeAl0.34Si3.66O10(OH)2:4.61H2O = +2.170Mg+2 +1.000Fe+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) +1.970H2O - log_k +28.07 - delta_h -235.257 #kJ/mol +Mg0.17Mg2FeAl0.34Si3.66O10(OH)2:4.61H2O = 2.17 Mg+2 + Fe+2 + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) + 1.97 H2O + log_k 28.07 + delta_h -235.257 #kJ/mol # Enthalpy of formation: -6962.539 kJ/mol 13BLA/VI; 11VIE/BLA - -analytic -13.14526E+0 00.00000E+0 12.28833E+3 00.00000E+0 00.00000E+0 - -Vm 223.850 + -analytic -13.14526E+0 00E+0 12.28833E+3 00E+0 00E+0 + -Vm 223.85 HSaponite-FeNa -Na0.34Mg2FeAl0.34Si3.66O10(OH)2:3.84H2O = +2.000Mg+2 +0.340Na+ +1.000Fe+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) +1.200H2O - log_k +27.72 - delta_h -246.878 #kJ/mol +Na0.34Mg2FeAl0.34Si3.66O10(OH)2:3.84H2O = 2 Mg+2 + 0.34 Na+ + Fe+2 + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) + 1.2 H2O + log_k 27.72 + delta_h -246.878 #kJ/mol # Enthalpy of formation: -6733.155 kJ/mol 13BLA/VI; 11VIE/BLA - -analytic -15.53117E+0 00.00000E+0 12.89534E+3 00.00000E+0 00.00000E+0 - -Vm 212.990 + -analytic -15.53117E+0 00E+0 12.89534E+3 00E+0 00E+0 + -Vm 212.99 HSaponite-K -K0.34Mg3Al0.34Si3.66O10(OH)2:1.96H2O = +3.000Mg+2 +0.340K+ +0.340Al+3 -7.360H+ +3.660H4(SiO4) -0.680H2O - log_k +28.49 - delta_h -246.322 #kJ/mol +K0.34Mg3Al0.34Si3.66O10(OH)2:1.96H2O = 3 Mg+2 + 0.34 K+ + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 0.68 H2O + log_k 28.49 + delta_h -246.322 #kJ/mol # Enthalpy of formation: -6577.067 kJ/mol 13BLA/VI; 11VIE/BLA - -analytic -14.66376E+0 00.00000E+0 12.86629E+3 00.00000E+0 00.00000E+0 - -Vm 177.110 + -analytic -14.66376E+0 00E+0 12.86629E+3 00E+0 00E+0 + -Vm 177.11 HSaponite-Mg -Mg0.17Mg3Al0.34Si3.66O10(OH)2:4.61H2O = +3.170Mg+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) +1.970H2O - log_k +28.48 - delta_h -239.062 #kJ/mol +Mg0.17Mg3Al0.34Si3.66O10(OH)2:4.61H2O = 3.17 Mg+2 + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) + 1.97 H2O + log_k 28.48 + delta_h -239.062 #kJ/mol # Enthalpy of formation: -7335.439 kJ/mol 13BLA/VI; 11VIE/BLA - -analytic -13.40186E+0 00.00000E+0 12.48708E+3 00.00000E+0 00.00000E+0 - -Vm 221.080 + -analytic -13.40186E+0 00E+0 12.48708E+3 00E+0 00E+0 + -Vm 221.08 HSaponite-Na -Na0.34Mg3Al0.34Si3.66O10(OH)2:3.84H2O = +3.000Mg+2 +0.340Na+ +0.340Al+3 -7.360H+ +3.660H4(SiO4) +1.200H2O - log_k +28.03 - delta_h -250.288 #kJ/mol +Na0.34Mg3Al0.34Si3.66O10(OH)2:3.84H2O = 3 Mg+2 + 0.34 Na+ + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) + 1.2 H2O + log_k 28.03 + delta_h -250.288 #kJ/mol # Enthalpy of formation: -7106.450 kJ/mol 13BLA/VI; 11VIE/BLA - -analytic -15.81858E+0 00.00000E+0 13.07345E+3 00.00000E+0 00.00000E+0 - -Vm 210.400 + -analytic -15.81858E+0 00E+0 13.07345E+3 00E+0 00E+0 + -Vm 210.4 HVermiculite-Ca -Ca0.43Mg3.00Si3.14Al0.86O10(OH)2:4.45H2O = +0.430Ca+2 +3.000Mg+2 +0.860Al+3 -9.440H+ +3.140H4(SiO4) +3.890H2O - log_k +97.82 - delta_h -683.046 #kJ/mol +Ca0.43Mg3Si3.14Al0.86O10(OH)2:4.45H2O = 0.43 Ca+2 + 3 Mg+2 + 0.86 Al+3 - 9.44 H+ + 3.14 H4(SiO4) + 3.89 H2O + log_k 97.82 + delta_h -683.046 #kJ/mol # Enthalpy of formation: -7114.496 kJ/mol 13BLA/VI; 11VIE/BLA - -analytic -21.84452E+0 00.00000E+0 35.67798E+3 00.00000E+0 00.00000E+0 - -Vm 219.360 + -analytic -21.84452E+0 00E+0 35.67798E+3 00E+0 00E+0 + -Vm 219.36 HVermiculite-K -K0.86Mg3.00Si3.14Al0.86O10(OH)2:1.96H2O = +3.000Mg+2 +0.860K+ +0.860Al+3 -9.440H+ +3.140H4(SiO4) +1.400H2O - log_k +87.68 - delta_h -609.749 #kJ/mol +K0.86Mg3Si3.14Al0.86O10(OH)2:1.96H2O = 3 Mg+2 + 0.86 K+ + 0.86 Al+3 - 9.44 H+ + 3.14 H4(SiO4) + 1.4 H2O + log_k 87.68 + delta_h -609.749 #kJ/mol # Enthalpy of formation: -6459.427 kJ/mol 13BLA/VI; 11VIE/BLA - -analytic -19.14344E+0 00.00000E+0 31.84941E+3 00.00000E+0 00.00000E+0 - -Vm 175.490 + -analytic -19.14344E+0 00E+0 31.84941E+3 00E+0 00E+0 + -Vm 175.49 HVermiculite-Mg -Mg0.43Mg3.00Si3.14Al0.86O10(OH)2:4.61H2O = +3.430Mg+2 +0.860Al+3 -9.440H+ +3.140H4(SiO4) +4.050H2O - log_k +68.18 - delta_h -523.376 #kJ/mol +Mg0.43Mg3Si3.14Al0.86O10(OH)2:4.61H2O = 3.43 Mg+2 + 0.86 Al+3 - 9.44 H+ + 3.14 H4(SiO4) + 4.05 H2O + log_k 68.18 + delta_h -523.376 #kJ/mol # Enthalpy of formation: -7287.219 kJ/mol 13BLA/VI; 11VIE/BLA - -analytic -23.51154E+0 00.00000E+0 27.33783E+3 00.00000E+0 00.00000E+0 - -Vm 222.240 + -analytic -23.51154E+0 00E+0 27.33783E+3 00E+0 00E+0 + -Vm 222.24 HVermiculite-Na -Na0.86Mg3.00Si3.14Al0.86O10(OH)2:3.84H2O = +3.000Mg+2 +0.860Na+ +0.860Al+3 -9.440H+ +3.140H4(SiO4) +3.280H2O - log_k +96.52 - delta_h -673.353 #kJ/mol +Na0.86Mg3Si3.14Al0.86O10(OH)2:3.84H2O = 3 Mg+2 + 0.86 Na+ + 0.86 Al+3 - 9.44 H+ + 3.14 H4(SiO4) + 3.28 H2O + log_k 96.52 + delta_h -673.353 #kJ/mol # Enthalpy of formation: -6923.035 kJ/mol 13BLA/VI; 11VIE/BLA - -analytic -21.44638E+0 00.00000E+0 35.17168E+3 00.00000E+0 00.00000E+0 - -Vm 210.120 + -analytic -21.44638E+0 00E+0 35.17168E+3 00E+0 00E+0 + -Vm 210.12 Hydrocerussite -Pb3(CO3)2(OH)2 = +3.000Pb+2 -2.000H+ +2.000CO3-2 +2.000H2O - log_k -17.91 - delta_h -5.160 #kJ/mol +Pb3(CO3)2(OH)2 = 3 Pb+2 - 2 H+ + 2 CO3-2 + 2 H2O + log_k -17.91 + delta_h -5.16 #kJ/mol # Enthalpy of formation: -1914.200 kJ/mol 83SAN/BAR - -analytic -18.81399E+0 00.00000E+0 26.95256E+1 00.00000E+0 00.00000E+0 + -analytic -18.81399E+0 00E+0 26.95256E+1 00E+0 00E+0 Hydrophilite -CaCl2 = +1.000Ca+2 +2.000Cl- - log_k +11.77 - delta_h -81.360 #kJ/mol +CaCl2 = Ca+2 + 2 Cl- + log_k 11.77 + delta_h -81.36 #kJ/mol # Enthalpy of formation: -795.800 kJ/mol 98CHA - -analytic -24.83660E-1 00.00000E+0 42.49729E+2 00.00000E+0 00.00000E+0 + -analytic -24.8366E-1 00E+0 42.49729E+2 00E+0 00E+0 Hydrotalcite -Mg4Al2(OH)14:3H2O = +4.000Mg+2 +2.000Al+3 -14.000H+ +17.000H2O - log_k +73.74 #92ATK/GLA - delta_h -584.220 #kJ/mol -# Enthalpy of formation: -7219.684 kJ/mol - -analytic -28.61095E+0 00.00000E+0 30.51594E+3 00.00000E+0 00.00000E+0 - -Vm 227.360 +Mg4Al2(OH)14:3H2O = 4 Mg+2 + 2 Al+3 - 14 H+ + 17 H2O + log_k 73.74 #92ATK/GLA + delta_h -584.22 #kJ/mol +# Enthalpy of formation: -7219.684 kJ/mol + -analytic -28.61095E+0 00E+0 30.51594E+3 00E+0 00E+0 + -Vm 227.36 Hydrotalcite-CO3 -Mg4Al2(OH)12CO3:2H2O = +4.000Mg+2 +2.000Al+3 -12.000H+ +1.000CO3-2 +14.000H2O - log_k +50.86 #03JOH/GLA - delta_h -542.756 #kJ/mol -# Enthalpy of formation: -7078.889 kJ/mol - -analytic -44.22677E+0 00.00000E+0 28.35012E+3 00.00000E+0 00.00000E+0 - -Vm 231.460 +Mg4Al2(OH)12CO3:2H2O = 4 Mg+2 + 2 Al+3 - 12 H+ + CO3-2 + 14 H2O + log_k 50.86 #03JOH/GLA + delta_h -542.756 #kJ/mol +# Enthalpy of formation: -7078.889 kJ/mol + -analytic -44.22677E+0 00E+0 28.35012E+3 00E+0 00E+0 + -Vm 231.46 Hydroxyapatite -Ca5(OH)(PO4)3 = +5.000Ca+2 -7.000H+ +3.000H2(PO4)- +1.000H2O - log_k +14.35 #84NAN - delta_h -178.487 #kJ/mol -# Enthalpy of formation: -6730.141 kJ/mol - -analytic -16.91958E+0 00.00000E+0 93.23025E+2 00.00000E+0 00.00000E+0 - -Vm 159.600 +Ca5(OH)(PO4)3 = 5 Ca+2 - 7 H+ + 3 H2(PO4)- + H2O + log_k 14.35 #84NAN + delta_h -178.487 #kJ/mol +# Enthalpy of formation: -6730.141 kJ/mol + -analytic -16.91958E+0 00E+0 93.23025E+2 00E+0 00E+0 + -Vm 159.6 I2(cr) -I2 = -2.000e- +2.000I- - log_k +18.12 - delta_h -113.560 #kJ/mol +I2 = -2 e- + 2 I- + log_k 18.12 + delta_h -113.56 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 89COX/WAG - -analytic -17.74858E-1 00.00000E+0 59.31652E+2 00.00000E+0 00.00000E+0 + -analytic -17.74858E-1 00E+0 59.31652E+2 00E+0 00E+0 Illite/smectite ISCz-1 -(Ca0.092K0.439)(Si3.559Al0.441)(Al1.728Fe0.011Fe0.034Mg0.255)O10(OH)2 = +0.092Ca+2 +0.255Mg+2 +0.439K+ +0.034Fe+3 +0.011Fe+2 +2.169Al+3 -7.764H+ +3.559H4(SiO4) -2.236H2O - log_k +10.89 - delta_h -224.089 #kJ/mol +(Ca0.092K0.439)(Si3.559Al0.441)(Al1.728Fe0.011Fe0.034Mg0.255)O10(OH)2 = 0.092 Ca+2 + 0.255 Mg+2 + 0.439 K+ + 0.034 Fe+3 + 0.011 Fe+2 + 2.169 Al+3 - 7.764 H+ + 3.559 H4(SiO4) - 2.236 H2O + log_k 10.89 + delta_h -224.089 #kJ/mol # Enthalpy of formation: -5787.400 kJ/mol 14BLA/GAI - -analytic -28.36871E+0 00.00000E+0 11.70498E+3 00.00000E+0 00.00000E+0 - -Vm 137.130 + -analytic -28.36871E+0 00E+0 11.70498E+3 00E+0 00E+0 + -Vm 137.13 Illite_Imt-2 -(Na0.044K0.762)(Si3.387Al0.613)(Al1.427Fe0.292Fe0.084Mg0.241)O10(OH)2 = +0.241Mg+2 +0.762K+ +0.044Na+ +0.292Fe+3 +0.084Fe+2 +2.040Al+3 -8.452H+ +3.387H4(SiO4) -1.548H2O - log_k +11.52 - delta_h -231.139 #kJ/mol +(Na0.044K0.762)(Si3.387Al0.613)(Al1.427Fe0.292Fe0.084Mg0.241)O10(OH)2 = 0.241 Mg+2 + 0.762 K+ + 0.044 Na+ + 0.292 Fe+3 + 0.084 Fe+2 + 2.04 Al+3 - 8.452 H+ + 3.387 H4(SiO4) - 1.548 H2O + log_k 11.52 + delta_h -231.139 #kJ/mol # Enthalpy of formation: -5711.250 kJ/mol 12GAI/BLA - -analytic -28.97381E+0 00.00000E+0 12.07323E+3 00.00000E+0 00.00000E+0 - -Vm 139.180 + -analytic -28.97381E+0 00E+0 12.07323E+3 00E+0 00E+0 + -Vm 139.18 Illite-Al -K0.85Al2.85Si3.15O10(OH)2 = +0.850K+ +2.850Al+3 -9.400H+ +3.150H4(SiO4) -0.600H2O - log_k +13.02 - delta_h -266.372 #kJ/mol +K0.85Al2.85Si3.15O10(OH)2 = 0.85 K+ + 2.85 Al+3 - 9.4 H+ + 3.15 H4(SiO4) - 0.6 H2O + log_k 13.02 + delta_h -266.372 #kJ/mol # Enthalpy of formation: -5913.650 kJ/mol 15BLA/VIE - -analytic -33.64637E+0 00.00000E+0 13.91358E+3 00.00000E+0 00.00000E+0 - -Vm 138.980 + -analytic -33.64637E+0 00E+0 13.91358E+3 00E+0 00E+0 + -Vm 138.98 Illite-FeII -K0.85Fe0.25Al2.35Si3.4O10(OH)2 = +0.850K+ +0.250Fe+2 +2.350Al+3 -8.400H+ +3.400H4(SiO4) -1.600H2O - log_k +9.46 - delta_h -216.574 #kJ/mol +K0.85Fe0.25Al2.35Si3.4O10(OH)2 = 0.85 K+ + 0.25 Fe+2 + 2.35 Al+3 - 8.4 H+ + 3.4 H4(SiO4) - 1.6 H2O + log_k 9.46 + delta_h -216.574 #kJ/mol # Enthalpy of formation: -5796.290 kJ/mol 15BLA/VIE - -analytic -28.48214E+0 00.00000E+0 11.31245E+3 00.00000E+0 00.00000E+0 - -Vm 140.670 + -analytic -28.48214E+0 00E+0 11.31245E+3 00E+0 00E+0 + -Vm 140.67 Illite-FeIII -K0.85Fe0.25Al2.6Si3.15O10(OH)2 = +0.850K+ +0.250Fe+3 +2.600Al+3 -9.400H+ +3.150H4(SiO4) -0.600H2O - log_k +12.36 - delta_h -262.546 #kJ/mol +K0.85Fe0.25Al2.6Si3.15O10(OH)2 = 0.85 K+ + 0.25 Fe+3 + 2.6 Al+3 - 9.4 H+ + 3.15 H4(SiO4) - 0.6 H2O + log_k 12.36 + delta_h -262.546 #kJ/mol # Enthalpy of formation: -5795.390 kJ/mol 15BLA/VIE - -analytic -33.63608E+0 00.00000E+0 13.71373E+3 00.00000E+0 00.00000E+0 - -Vm 138.920 + -analytic -33.63608E+0 00E+0 13.71373E+3 00E+0 00E+0 + -Vm 138.92 Illite-Mg -K0.85Mg0.25Al2.35Si3.4O10(OH)2 = +0.250Mg+2 +0.850K+ +2.350Al+3 -8.400H+ +3.400H4(SiO4) -1.600H2O - log_k +11.01 - delta_h -225.651 #kJ/mol +K0.85Mg0.25Al2.35Si3.4O10(OH)2 = 0.25 Mg+2 + 0.85 K+ + 2.35 Al+3 - 8.4 H+ + 3.4 H4(SiO4) - 1.6 H2O + log_k 11.01 + delta_h -225.651 #kJ/mol # Enthalpy of formation: -5881.390 kJ/mol 15BLA/VIE - -analytic -28.52236E+0 00.00000E+0 11.78657E+3 00.00000E+0 00.00000E+0 - -Vm 140.060 + -analytic -28.52236E+0 00E+0 11.78657E+3 00E+0 00E+0 + -Vm 140.06 Illite-Smec_ISCz-1(2.996H2O) -(Na0.134K0.53)(Si3.565Al0.435)(Al1.717Fe0.05Fe0.017Mg0.218)O10(OH)2:2.996H2O = +0.218Mg+2 +0.530K+ +0.134Na+ +0.050Fe+3 +0.017Fe+2 +2.152Al+3 -7.740H+ +3.565H4(SiO4) +0.736H2O - log_k +13.61 - delta_h -225.228 #kJ/mol +(Na0.134K0.53)(Si3.565Al0.435)(Al1.717Fe0.05Fe0.017Mg0.218)O10(OH)2:2.996H2O = 0.218 Mg+2 + 0.53 K+ + 0.134 Na+ + 0.05 Fe+3 + 0.017 Fe+2 + 2.152 Al+3 - 7.74 H+ + 3.565 H4(SiO4) + 0.736 H2O + log_k 13.61 + delta_h -225.228 #kJ/mol # Enthalpy of formation: -6624.620 kJ/mol 09GAI - -analytic -25.84825E+0 00.00000E+0 11.76448E+3 00.00000E+0 00.00000E+0 - -Vm 192.420 + -analytic -25.84825E+0 00E+0 11.76448E+3 00E+0 00E+0 + -Vm 192.42 Jaffeite -Ca6(Si2O7)(OH)6 = +6.000Ca+2 -12.000H+ +2.000H4(SiO4) +5.000H2O - log_k +114.06 - delta_h -636.768 #kJ/mol +Ca6(Si2O7)(OH)6 = 6 Ca+2 - 12 H+ + 2 H4(SiO4) + 5 H2O + log_k 114.06 + delta_h -636.768 #kJ/mol # Enthalpy of formation: -6972.770 kJ/mol 10BLA/BOU1 - -analytic 25.03035E-1 00.00000E+0 33.26071E+3 00.00000E+0 00.00000E+0 - -Vm 174.380 + -analytic 25.03035E-1 00E+0 33.26071E+3 00E+0 00E+0 + -Vm 174.38 Jennite -Ca9Si6O16(OH)10:6H2O = +9.000Ca+2 -18.000H+ +6.000H4(SiO4) +8.000H2O - log_k +147.33 #10BLA/BOU1 - delta_h -751.764 #kJ/mol +Ca9Si6O16(OH)10:6H2O = 9 Ca+2 - 18 H+ + 6 H4(SiO4) + 8 H2O + log_k 147.33 #10BLA/BOU1 + delta_h -751.764 #kJ/mol # Enthalpy of formation: -15189.040kJ/mol 10BLA/BOU1 - -analytic 15.62660E+0 00.00000E+0 39.26737E+3 00.00000E+0 00.00000E+0 - -Vm 456.400 + -analytic 15.6266E+0 00E+0 39.26737E+3 00E+0 00E+0 + -Vm 456.4 K(cr) -K = +1.000K+ +1.000e- - log_k +49.49 - delta_h -252.140 #kJ/mol +K = K+ + e- + log_k 49.49 + delta_h -252.14 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 89COX/WAG - -analytic 53.16968E-1 00.00000E+0 13.17019E+3 00.00000E+0 00.00000E+0 + -analytic 53.16968E-1 00E+0 13.17019E+3 00E+0 00E+0 K(NO3)(s) -K(NO3) = +1.000K+ +1.000NO3- - log_k -0.10 #96FAL/REA - -analytic -10.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +K(NO3) = K+ + NO3- + log_k -0.1 #96FAL/REA + -analytic -10E-2 00E+0 00E+0 00E+0 00E+0 K(OH)(s) -K(OH) = +1.000K+ -1.000H+ +1.000H2O - log_k +24.60 #96FAL/REA - -analytic 24.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +K(OH) = K+ - H+ + H2O + log_k 24.6 #96FAL/REA + -analytic 24.6E+0 00E+0 00E+0 00E+0 00E+0 K2CO3(cr) -K2CO3 = +2.000K+ +1.000CO3-2 - log_k +5.41 - delta_h -31.798 #kJ/mol 74NAU/RYZ -# Enthalpy of formation: -1147.712 kJ/mol - -analytic -16.07705E-2 00.00000E+0 16.60925E+2 00.00000E+0 00.00000E+0 +K2CO3 = 2 K+ + CO3-2 + log_k 5.41 + delta_h -31.798 #kJ/mol 74NAU/RYZ +# Enthalpy of formation: -1147.712 kJ/mol + -analytic -16.07705E-2 00E+0 16.60925E+2 00E+0 00E+0 K2O(s) -K2O = +2.000K+ -2.000H+ +1.000H2O - log_k +84.11 - delta_h -426.940 #kJ/mol +K2O = 2 K+ - 2 H+ + H2O + log_k 84.11 + delta_h -426.94 #kJ/mol # Enthalpy of formation: -363.170 kJ/mol 98CHA - -analytic 93.13323E-1 00.00000E+0 22.30063E+3 00.00000E+0 00.00000E+0 + -analytic 93.13323E-1 00E+0 22.30063E+3 00E+0 00E+0 K3NpO2(CO3)2(cr) -K3NpO2(CO3)2 = +3.000K+ +1.000NpO2+ +2.000CO3-2 - log_k -15.46 #03GUI/FAN - -analytic -15.46000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +K3NpO2(CO3)2 = 3 K+ + NpO2+ + 2 CO3-2 + log_k -15.46 #03GUI/FAN + -analytic -15.46E+0 00E+0 00E+0 00E+0 00E+0 K4NpO2(CO3)3(cr) -K4NpO2(CO3)3 = +4.000K+ +1.000NpO2+2 +3.000CO3-2 - log_k -26.93 #01LEM/FUG - -analytic -26.93000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +K4NpO2(CO3)3 = 4 K+ + NpO2+2 + 3 CO3-2 + log_k -26.93 #01LEM/FUG + -analytic -26.93E+0 00E+0 00E+0 00E+0 00E+0 Kainite -KMgCl(SO4):3H2O = +1.000Mg+2 +1.000K+ +1.000SO4-2 +1.000Cl- +3.000H2O - log_k -0.19 #84HAR/MOL - delta_h -12.950 #kJ/mol +KMgCl(SO4):3H2O = Mg+2 + K+ + SO4-2 + Cl- + 3 H2O + log_k -0.19 #84HAR/MOL + delta_h -12.95 #kJ/mol # Enthalpy of formation: -2640.100 kJ/mol 82WAG/EVA - -analytic -24.58743E-1 00.00000E+0 67.64256E+1 00.00000E+0 00.00000E+0 + -analytic -24.58743E-1 00E+0 67.64256E+1 00E+0 00E+0 KAl(OH)4 -KAl(OH)4 = +1.000K+ +1.000Al+3 -4.000H+ +4.000H2O - log_k +24.22 - delta_h -211.675 #kJ/mol +KAl(OH)4 = K+ + Al+3 - 4 H+ + 4 H2O + log_k 24.22 + delta_h -211.675 #kJ/mol # Enthalpy of formation: -1722.185 kJ/mol 97POK/HEL2 - -analytic -12.86387E+0 00.00000E+0 11.05656E+3 00.00000E+0 00.00000E+0 + -analytic -12.86387E+0 00E+0 11.05656E+3 00E+0 00E+0 KAl(SO4)2(s) -KAl(SO4)2 = +1.000K+ +1.000Al+3 +2.000SO4-2 - log_k +3.74 #96FAL/REA - -analytic 37.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +KAl(SO4)2 = K+ + Al+3 + 2 SO4-2 + log_k 3.74 #96FAL/REA + -analytic 37.4E-1 00E+0 00E+0 00E+0 00E+0 KAl(SO4)2:12H2O(s) -KAl(SO4)2:12H2O = +1.000K+ +1.000Al+3 +2.000SO4-2 +12.000H2O - log_k -6.68 #96FAL/REA - -analytic -66.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +KAl(SO4)2:12H2O = K+ + Al+3 + 2 SO4-2 + 12 H2O + log_k -6.68 #96FAL/REA + -analytic -66.8E-1 00E+0 00E+0 00E+0 00E+0 Kalicinite -KHCO3 = +1.000K+ +1.000H+ +1.000CO3-2 - log_k -10.06 #84HAR/MOL - delta_h +34.950 #kJ/mol +KHCO3 = K+ + H+ + CO3-2 + log_k -10.06 #84HAR/MOL + delta_h 34.95 #kJ/mol # Enthalpy of formation: -962.320 kJ/mol 74NAU/RYZ - -analytic -39.37023E-1 00.00000E+0 -18.25566E+2 00.00000E+0 00.00000E+0 + -analytic -39.37023E-1 00E+0 -18.25566E+2 00E+0 00E+0 Kaolinite -Al2(Si2O5)(OH)4 = +2.000Al+3 -6.000H+ +2.000H4(SiO4) +1.000H2O - log_k +6.50 - delta_h -169.718 #kJ/mol +Al2(Si2O5)(OH)4 = 2 Al+3 - 6 H+ + 2 H4(SiO4) + H2O + log_k 6.5 + delta_h -169.718 #kJ/mol # Enthalpy of formation: -4115.300 kJ/mol 01FIA/NAV - -analytic -23.23332E+0 00.00000E+0 88.64989E+2 00.00000E+0 00.00000E+0 - -Vm 99.340 + -analytic -23.23332E+0 00E+0 88.64989E+2 00E+0 00E+0 + -Vm 99.34 Katoite -Ca3Al2(SiO4)(OH)8 = +3.000Ca+2 +2.000Al+3 -12.000H+ +1.000H4(SiO4) +8.000H2O - log_k +71.16 #10BLA/BOU2 - delta_h -545.767 #kJ/mol -# Enthalpy of formation: -5907.865 kJ/mol - -analytic -24.45427E+0 00.00000E+0 28.50740E+3 00.00000E+0 00.00000E+0 - -Vm 141.510 +Ca3Al2(SiO4)(OH)8 = 3 Ca+2 + 2 Al+3 - 12 H+ + H4(SiO4) + 8 H2O + log_k 71.16 #10BLA/BOU2 + delta_h -545.767 #kJ/mol +# Enthalpy of formation: -5907.865 kJ/mol + -analytic -24.45427E+0 00E+0 28.5074E+3 00E+0 00E+0 + -Vm 141.51 K-Boltwoodite -K(UO2)(SiO3OH):H2O = +1.000K+ +1.000UO2+2 -3.000H+ +1.000H4(SiO4) +1.000H2O - log_k +4.48 #20GRE/GAO - delta_h -27.146 #kJ/mol -# Enthalpy of formation: -2991.019 kJ/mol - -analytic -27.57751E-2 00.00000E+0 14.17934E+2 00.00000E+0 00.00000E+0 +K(UO2)(SiO3OH):H2O = K+ + UO2+2 - 3 H+ + H4(SiO4) + H2O + log_k 4.48 #20GRE/GAO + delta_h -27.146 #kJ/mol +# Enthalpy of formation: -2991.019 kJ/mol + -analytic -27.57751E-2 00E+0 14.17934E+2 00E+0 00E+0 KBr(s) -KBr = +1.000K+ +1.000Br- - log_k +1.13 #96FAL/REA - -analytic 11.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +KBr = K+ + Br- + log_k 1.13 #96FAL/REA + -analytic 11.3E-1 00E+0 00E+0 00E+0 00E+0 K-carbonate -K2CO3:1.5H2O = +2.000K+ +1.000CO3-2 +1.500H2O - log_k +3.03 #84HAR/MOL - delta_h -1.188 #kJ/mol -# Enthalpy of formation: -1607.068 kJ/mol - -analytic 28.21871E-1 00.00000E+0 62.05356E+0 00.00000E+0 00.00000E+0 +K2CO3:1.5H2O = 2 K+ + CO3-2 + 1.5 H2O + log_k 3.03 #84HAR/MOL + delta_h -1.188 #kJ/mol +# Enthalpy of formation: -1607.068 kJ/mol + -analytic 28.21871E-1 00E+0 62.05356E+0 00E+0 00E+0 KFe(CrO4)2:2H2O(s) -KFe(CrO4)2:2H2O = +1.000K+ +1.000Fe+3 +2.000CrO4-2 +2.000H2O - log_k -19.39 #98BAR/PAL - delta_h +27.540 #kJ/mol 98BAR/PAL -# Enthalpy of formation: -2659.396 kJ/mol - -analytic -14.56520E+0 00.00000E+0 -14.38514E+2 00.00000E+0 00.00000E+0 +KFe(CrO4)2:2H2O = K+ + Fe+3 + 2 CrO4-2 + 2 H2O + log_k -19.39 #98BAR/PAL + delta_h 27.54 #kJ/mol 98BAR/PAL +# Enthalpy of formation: -2659.396 kJ/mol + -analytic -14.5652E+0 00E+0 -14.38514E+2 00E+0 00E+0 KFe3(CrO4)2(OH)6(cr) -KFe3(CrO4)2(OH)6 = +1.000K+ +3.000Fe+3 -6.000H+ +2.000CrO4-2 +6.000H2O - log_k -18.40 #96BAR/PAL - -analytic -18.40000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +KFe3(CrO4)2(OH)6 = K+ + 3 Fe+3 - 6 H+ + 2 CrO4-2 + 6 H2O + log_k -18.4 #96BAR/PAL + -analytic -18.4E+0 00E+0 00E+0 00E+0 00E+0 KH2PO4 -KH2PO4 = +1.000K+ +1.000H2(PO4)- - log_k -0.44 #97MAR/SMI - -analytic -44.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +KH2PO4 = K+ + H2(PO4)- + log_k -0.44 #97MAR/SMI + -analytic -44E-2 00E+0 00E+0 00E+0 00E+0 KH2PO4(cr) -KH2PO4 = +1.000K+ +1.000H2(PO4)- - log_k -0.37 - delta_h +19.686 #kJ/mol 74NAU/RYZ -# Enthalpy of formation: -1574.426 kJ/mol - -analytic 30.78839E-1 00.00000E+0 -10.28271E+2 00.00000E+0 00.00000E+0 +KH2PO4 = K+ + H2(PO4)- + log_k -0.37 + delta_h 19.686 #kJ/mol 74NAU/RYZ +# Enthalpy of formation: -1574.426 kJ/mol + -analytic 30.78839E-1 00E+0 -10.28271E+2 00E+0 00E+0 KI(s) -KI = +1.000K+ +1.000I- - log_k +1.74 #96FAL/REA - -analytic 17.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +KI = K+ + I- + log_k 1.74 #96FAL/REA + -analytic 17.4E-1 00E+0 00E+0 00E+0 00E+0 KNpO2CO3(cr) -KNpO2CO3 = +1.000K+ +1.000NpO2+ +1.000CO3-2 - log_k -13.15 #03GUI/FAN - -analytic -13.15000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +KNpO2CO3 = K+ + NpO2+ + CO3-2 + log_k -13.15 #03GUI/FAN + -analytic -13.15E+0 00E+0 00E+0 00E+0 00E+0 KTcO4(cr) -KTcO4 = +1.000K+ +1.000TcO4- - log_k -2.29 #99RAR/RAN - delta_h +53.260 #kJ/mol 99RAR/RAN -# Enthalpy of formation: -1034.800 kJ/mol - -analytic 70.40751E-1 00.00000E+0 -27.81964E+2 00.00000E+0 00.00000E+0 +KTcO4 = K+ + TcO4- + log_k -2.29 #99RAR/RAN + delta_h 53.26 #kJ/mol 99RAR/RAN +# Enthalpy of formation: -1034.800 kJ/mol + -analytic 70.40751E-1 00E+0 -27.81964E+2 00E+0 00E+0 K-trona -K2NaH(CO3)2:2H2O = +2.000K+ +1.000Na+ +1.000H+ +2.000CO3-2 +2.000H2O - log_k -9.10 #84HAR/MOL - -analytic -91.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +K2NaH(CO3)2:2H2O = 2 K+ + Na+ + H+ + 2 CO3-2 + 2 H2O + log_k -9.1 #84HAR/MOL + -analytic -91E-1 00E+0 00E+0 00E+0 00E+0 Lanarkite -PbSO4:PbO = +2.000Pb+2 -2.000H+ +1.000SO4-2 +1.000H2O - log_k +2.63 #82ABD/THO - delta_h -39.234 #kJ/mol -# Enthalpy of formation: -1154.096 kJ/mol - -analytic -42.43502E-1 00.00000E+0 20.49335E+2 00.00000E+0 00.00000E+0 +PbSO4:PbO = 2 Pb+2 - 2 H+ + SO4-2 + H2O + log_k 2.63 #82ABD/THO + delta_h -39.234 #kJ/mol +# Enthalpy of formation: -1154.096 kJ/mol + -analytic -42.43502E-1 00E+0 20.49335E+2 00E+0 00E+0 Langite -Cu4SO4(OH)6:H2O = +4.000Cu+2 -6.000H+ +1.000SO4-2 +7.000H2O - log_k +17.49 - delta_h -165.074 #kJ/mol -# Enthalpy of formation: -2485.474 kJ/mol - -analytic -11.42972E+0 00.00000E+0 86.22416E+2 00.00000E+0 00.00000E+0 +Cu4SO4(OH)6:H2O = 4 Cu+2 - 6 H+ + SO4-2 + 7 H2O + log_k 17.49 + delta_h -165.074 #kJ/mol +# Enthalpy of formation: -2485.474 kJ/mol + -analytic -11.42972E+0 00E+0 86.22416E+2 00E+0 00E+0 Lansfordite -Mg(CO3):5H2O = +1.000Mg+2 +1.000CO3-2 +5.000H2O - log_k -5.04 - delta_h +2.890 #kJ/mol +Mg(CO3):5H2O = Mg+2 + CO3-2 + 5 H2O + log_k -5.04 + delta_h 2.89 #kJ/mol # Enthalpy of formation: -2574.270 kJ/mol 99KON/KON - -analytic -45.33694E-1 00.00000E+0 -15.09552E+1 00.00000E+0 00.00000E+0 + -analytic -45.33694E-1 00E+0 -15.09552E+1 00E+0 00E+0 Laumontite -CaAl2Si4O12:4H2O = +1.000Ca+2 +2.000Al+3 -8.000H+ +4.000H4(SiO4) - log_k +11.67 - delta_h -213.576 #kJ/mol +CaAl2Si4O12:4H2O = Ca+2 + 2 Al+3 - 8 H+ + 4 H4(SiO4) + log_k 11.67 + delta_h -213.576 #kJ/mol # Enthalpy of formation: -7251.000 kJ/mol 96KIS/NAV - -analytic -25.74691E+0 00.00000E+0 11.15585E+3 00.00000E+0 00.00000E+0 - -Vm 207.530 + -analytic -25.74691E+0 00E+0 11.15585E+3 00E+0 00E+0 + -Vm 207.53 Laurionite -PbClOH = +1.000Pb+2 -1.000H+ +1.000Cl- +1.000H2O - log_k +0.62 #99LOT/OCH - -analytic 62.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +PbClOH = Pb+2 - H+ + Cl- + H2O + log_k 0.62 #99LOT/OCH + -analytic 62E-2 00E+0 00E+0 00E+0 00E+0 Lawrencite -FeCl2 = +1.000Fe+2 +2.000Cl- - log_k +8.93 - delta_h -82.921 #kJ/mol +FeCl2 = Fe+2 + 2 Cl- + log_k 8.93 + delta_h -82.921 #kJ/mol # Enthalpy of formation: -341.534 kJ/mol 13LEM/BER - -analytic -55.97136E-1 00.00000E+0 43.31265E+2 00.00000E+0 00.00000E+0 + -analytic -55.97136E-1 00E+0 43.31265E+2 00E+0 00E+0 Leonhardtite -MgSO4:4H2O = +1.000Mg+2 +1.000SO4-2 +4.000H2O - log_k -0.89 #80HAR/WEA - delta_h -24.030 #kJ/mol +MgSO4:4H2O = Mg+2 + SO4-2 + 4 H2O + log_k -0.89 #80HAR/WEA + delta_h -24.03 #kJ/mol # Enthalpy of formation: -2495.630 kJ/mol 74NAU/RYZ - -analytic -50.99875E-1 00.00000E+0 12.55174E+2 00.00000E+0 00.00000E+0 + -analytic -50.99875E-1 00E+0 12.55174E+2 00E+0 00E+0 Leonite -K2Mg(SO4)2:4H2O = +1.000Mg+2 +2.000K+ +2.000SO4-2 +4.000H2O - log_k -3.98 #84HAR/MOL - delta_h +15.290 #kJ/mol +K2Mg(SO4)2:4H2O = Mg+2 + 2 K+ + 2 SO4-2 + 4 H2O + log_k -3.98 #84HAR/MOL + delta_h 15.29 #kJ/mol # Enthalpy of formation: -3948.570 kJ/mol 74NAU/RYZ - -analytic -13.01307E-1 00.00000E+0 -79.86523E+1 00.00000E+0 00.00000E+0 + -analytic -13.01307E-1 00E+0 -79.86523E+1 00E+0 00E+0 Lepidocrocite -FeOOH = +1.000Fe+3 -3.000H+ +2.000H2O - log_k +1.86 - delta_h -72.516 #kJ/mol +FeOOH = Fe+3 - 3 H+ + 2 H2O + log_k 1.86 + delta_h -72.516 #kJ/mol # Enthalpy of formation: -549.200 kJ/mol 13LEM/BER - -analytic -10.84426E+0 00.00000E+0 37.87774E+2 00.00000E+0 00.00000E+0 + -analytic -10.84426E+0 00E+0 37.87774E+2 00E+0 00E+0 Li(cr) -Li = +1.000e- +1.000Li+ - log_k +51.32 - delta_h -278.470 #kJ/mol +Li = e- + Li+ + log_k 51.32 + delta_h -278.47 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 89COX/WAG - -analytic 25.34150E-1 00.00000E+0 14.54550E+3 00.00000E+0 00.00000E+0 + -analytic 25.3415E-1 00E+0 14.5455E+3 00E+0 00E+0 Liebigite -Ca2UO2(CO3)3:10H2O = +2.000Ca+2 +1.000UO2+2 +3.000CO3-2 +10.000H2O - log_k -32.30 #19LEE/AMA - delta_h +55.710 #kJ/mol +Ca2UO2(CO3)3:10H2O = 2 Ca+2 + UO2+2 + 3 CO3-2 + 10 H2O + log_k -32.3 #19LEE/AMA + delta_h 55.71 #kJ/mol # Enthalpy of formation: -7044.700 kJ/mol 20GRE/GAO - -analytic -22.54003E+0 00.00000E+0 -29.09936E+2 00.00000E+0 00.00000E+0 + -analytic -22.54003E+0 00E+0 -29.09936E+2 00E+0 00E+0 Linnaeite -Co3S4 = +3.000Co+2 -4.000H+ -2.000e- +4.000HS- - log_k -42.76 - delta_h +136.500 #kJ/mol +Co3S4 = 3 Co+2 - 4 H+ - 2 e- + 4 HS- + log_k -42.76 + delta_h 136.5 #kJ/mol # Enthalpy of formation: -374.500 kJ/mol 95ROB/HEM - -analytic -18.84623E+0 00.00000E+0 -71.29892E+2 00.00000E+0 00.00000E+0 + -analytic -18.84623E+0 00E+0 -71.29892E+2 00E+0 00E+0 Litharge -PbO = +1.000Pb+2 -2.000H+ +1.000H2O - log_k +12.63 - delta_h -65.501 #kJ/mol +PbO = Pb+2 - 2 H+ + H2O + log_k 12.63 + delta_h -65.501 #kJ/mol # Enthalpy of formation: -219.409 kJ/mol 98CHA - -analytic 11.54717E-1 00.00000E+0 34.21356E+2 00.00000E+0 00.00000E+0 + -analytic 11.54717E-1 00E+0 34.21356E+2 00E+0 00E+0 Lizardite -Mg3Si2O5(OH)4 = +3.000Mg+2 -6.000H+ +2.000H4(SiO4) +1.000H2O - log_k +33.08 - delta_h -247.218 #kJ/mol +Mg3Si2O5(OH)4 = 3 Mg+2 - 6 H+ + 2 H4(SiO4) + H2O + log_k 33.08 + delta_h -247.218 #kJ/mol # Enthalpy of formation: -4362.000 kJ/mol 04EVA - -analytic -10.23073E+0 00.00000E+0 12.91310E+3 00.00000E+0 00.00000E+0 - -Vm 107.500 + -analytic -10.23073E+0 00E+0 12.9131E+3 00E+0 00E+0 + -Vm 107.5 Mackinawite -FeS = +1.000Fe+2 -1.000H+ +1.000HS- - log_k -3.19 #20LEM/PAL - -analytic -31.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 - -Vm 20.450 +FeS = Fe+2 - H+ + HS- + log_k -3.19 #20LEM/PAL + -analytic -31.9E-1 00E+0 00E+0 00E+0 00E+0 + -Vm 20.45 Maghemite -Fe2O3 = +2.000Fe+3 -6.000H+ +3.000H2O - log_k +2.79 - delta_h -149.612 #kJ/mol +Fe2O3 = 2 Fe+3 - 6 H+ + 3 H2O + log_k 2.79 + delta_h -149.612 #kJ/mol # Enthalpy of formation: -807.990 kJ/mol 13LEM/BER - -analytic -23.42090E+0 00.00000E+0 78.14779E+2 00.00000E+0 00.00000E+0 + -analytic -23.4209E+0 00E+0 78.14779E+2 00E+0 00E+0 Magnesite(nat) -MgCO3 = +1.000Mg+2 +1.000CO3-2 - log_k -8.91 - delta_h -24.290 #kJ/mol +MgCO3 = Mg+2 + CO3-2 + log_k -8.91 + delta_h -24.29 #kJ/mol # Enthalpy of formation: -1117.940 kJ/mol 99KON/KON - -analytic -13.16543E+0 00.00000E+0 12.68755E+2 00.00000E+0 00.00000E+0 + -analytic -13.16543E+0 00E+0 12.68755E+2 00E+0 00E+0 Magnesite(syn) -Mg(CO3) = +1.000Mg+2 +1.000CO3-2 - log_k -8.10 - delta_h -28.930 #kJ/mol +Mg(CO3) = Mg+2 + CO3-2 + log_k -8.1 + delta_h -28.93 #kJ/mol # Enthalpy of formation: -1113.300 kJ/mol 95ROB/HEM - -analytic -13.16832E+0 00.00000E+0 15.11119E+2 00.00000E+0 00.00000E+0 + -analytic -13.16832E+0 00E+0 15.11119E+2 00E+0 00E+0 Magnetite -Fe3O4 = +2.000Fe+3 +1.000Fe+2 -8.000H+ +4.000H2O - log_k +10.34 - delta_h -217.947 #kJ/mol +Fe3O4 = 2 Fe+3 + Fe+2 - 8 H+ + 4 H2O + log_k 10.34 + delta_h -217.947 #kJ/mol # Enthalpy of formation: -1115.780 kJ/mol 13LEM/BER - -analytic -27.84268E+0 00.00000E+0 11.38416E+3 00.00000E+0 00.00000E+0 - -Vm 44.520 + -analytic -27.84268E+0 00E+0 11.38416E+3 00E+0 00E+0 + -Vm 44.52 Malachite -Cu2CO3(OH)2 = +2.000Cu+2 -2.000H+ +1.000CO3-2 +2.000H2O - log_k -5.18 #91BAL/NOR in 07POW/BRO - delta_h -51.649 #kJ/mol -# Enthalpy of formation: -1065.441 kJ/mol - -analytic -14.22852E+0 00.00000E+0 26.97815E+2 00.00000E+0 00.00000E+0 +Cu2CO3(OH)2 = 2 Cu+2 - 2 H+ + CO3-2 + 2 H2O + log_k -5.18 #91BAL/NOR in 07POW/BRO + delta_h -51.649 #kJ/mol +# Enthalpy of formation: -1065.441 kJ/mol + -analytic -14.22852E+0 00E+0 26.97815E+2 00E+0 00E+0 Manganite -MnOOH = +1.000Mn+2 -3.000H+ -1.000e- +2.000H2O - log_k +25.27 #96FAL/REA - -analytic 25.27000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +MnOOH = Mn+2 - 3 H+ - e- + 2 H2O + log_k 25.27 #96FAL/REA + -analytic 25.27E+0 00E+0 00E+0 00E+0 00E+0 Margarite -CaAl4Si2O10(OH)2 = +1.000Ca+2 +4.000Al+3 -14.000H+ +2.000H4(SiO4) +4.000H2O - log_k +36.99 - delta_h -518.308 #kJ/mol +CaAl4Si2O10(OH)2 = Ca+2 + 4 Al+3 - 14 H+ + 2 H4(SiO4) + 4 H2O + log_k 36.99 + delta_h -518.308 #kJ/mol # Enthalpy of formation: -6244.000 kJ/mol 95ROB/HEM - -analytic -53.81366E+0 00.00000E+0 27.07311E+3 00.00000E+0 00.00000E+0 - -Vm 129.630 + -analytic -53.81366E+0 00E+0 27.07311E+3 00E+0 00E+0 + -Vm 129.63 Massicot -PbO = +1.000Pb+2 -2.000H+ +1.000H2O - log_k +12.74 - delta_h -66.848 #kJ/mol +PbO = Pb+2 - 2 H+ + H2O + log_k 12.74 + delta_h -66.848 #kJ/mol # Enthalpy of formation: -218.062 kJ/mol 98CHA - -analytic 10.28733E-1 00.00000E+0 34.91714E+2 00.00000E+0 00.00000E+0 + -analytic 10.28733E-1 00E+0 34.91714E+2 00E+0 00E+0 Melanterite -FeSO4:7H2O = +1.000Fe+2 +1.000SO4-2 +7.000H2O - log_k -2.28 - delta_h +12.067 #kJ/mol +FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O + log_k -2.28 + delta_h 12.067 #kJ/mol # Enthalpy of formation: -3012.512 kJ/mol 13LEM/BER - -analytic -16.59523E-2 00.00000E+0 -63.03033E+1 00.00000E+0 00.00000E+0 + -analytic -16.59523E-2 00E+0 -63.03033E+1 00E+0 00E+0 Mercallite -KHSO4 = +1.000K+ +1.000H+ +1.000SO4-2 - log_k -1.40 #84HAR/MOL - delta_h -0.590 #kJ/mol +KHSO4 = K+ + H+ + SO4-2 + log_k -1.4 #84HAR/MOL + delta_h -0.59 #kJ/mol # Enthalpy of formation: -1160.890 kJ/mol 74NAU/RYZ - -analytic -15.03364E-1 00.00000E+0 30.81785E+0 00.00000E+0 00.00000E+0 + -analytic -15.03364E-1 00E+0 30.81785E+0 00E+0 00E+0 Merlinoite_K -K1.04Al1.04Si1.96O6:1.69H2O = +1.040K+ +1.040Al+3 -4.160H+ +1.960H4(SiO4) -0.150H2O - log_k +9.47 - delta_h -105.627 #kJ/mol +K1.04Al1.04Si1.96O6:1.69H2O = 1.04 K+ + 1.04 Al+3 - 4.16 H+ + 1.96 H4(SiO4) - 0.15 H2O + log_k 9.47 + delta_h -105.627 #kJ/mol # Enthalpy of formation: -3537.600 kJ/mol 09BLA - -analytic -90.35056E-1 00.00000E+0 55.17282E+2 00.00000E+0 00.00000E+0 - -Vm 112.910 + -analytic -90.35056E-1 00E+0 55.17282E+2 00E+0 00E+0 + -Vm 112.91 Merlinoite_Na -Na1.04Al1.04Si1.96O6:2.27H2O = +1.040Na+ +1.040Al+3 -4.160H+ +1.960H4(SiO4) +0.430H2O - log_k +10.29 - delta_h -115.307 #kJ/mol +Na1.04Al1.04Si1.96O6:2.27H2O = 1.04 Na+ + 1.04 Al+3 - 4.16 H+ + 1.96 H4(SiO4) + 0.43 H2O + log_k 10.29 + delta_h -115.307 #kJ/mol # Enthalpy of formation: -3681.430 kJ/mol 09BLA - -analytic -99.10919E-1 00.00000E+0 60.22904E+2 00.00000E+0 00.00000E+0 - -Vm 114.040 + -analytic -99.10919E-1 00E+0 60.22904E+2 00E+0 00E+0 + -Vm 114.04 Metacinnabar -HgS = -1.000H+ +1.000HS- +1.000Hg+2 - log_k -38.53 - delta_h +200.410 #kJ/mol +HgS = - H+ + HS- + Hg+2 + log_k -38.53 + delta_h 200.41 #kJ/mol # Enthalpy of formation: -46.500 kJ/mol 95ROB/HEM - -analytic -34.19675E-1 00.00000E+0 -10.46814E+3 00.00000E+0 00.00000E+0 + -analytic -34.19675E-1 00E+0 -10.46814E+3 00E+0 00E+0 Metaschoepite -UO3:2H2O = +1.000UO2+2 -2.000H+ +3.000H2O - log_k +5.35 #20GRE/GAO - -analytic 53.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +UO3:2H2O = UO2+2 - 2 H+ + 3 H2O + log_k 5.35 #20GRE/GAO + -analytic 53.5E-1 00E+0 00E+0 00E+0 00E+0 Mg(cr) -Mg = +1.000Mg+2 +2.000e- - log_k +79.78 - delta_h -467.000 #kJ/mol +Mg = Mg+2 + 2 e- + log_k 79.78 + delta_h -467 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 89COX/WAG - -analytic -20.34888E-1 00.00000E+0 24.39311E+3 00.00000E+0 00.00000E+0 + -analytic -20.34888E-1 00E+0 24.39311E+3 00E+0 00E+0 Mg(HPO4):3H2O(s) -Mg(HPO4):3H2O = +1.000Mg+2 -1.000H+ +1.000H2(PO4)- +3.000H2O - log_k +1.41 #01WEN/MUS - -analytic 14.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mg(HPO4):3H2O = Mg+2 - H+ + H2(PO4)- + 3 H2O + log_k 1.41 #01WEN/MUS + -analytic 14.1E-1 00E+0 00E+0 00E+0 00E+0 Mg(NO3)2(s) -Mg(NO3)2 = +1.000Mg+2 +2.000NO3- - log_k +15.50 #96FAL/REA - -analytic 15.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mg(NO3)2 = Mg+2 + 2 NO3- + log_k 15.5 #96FAL/REA + -analytic 15.5E+0 00E+0 00E+0 00E+0 00E+0 Mg(NO3)2:6H2O(s) -Mg(NO3)2:6H2O = +1.000Mg+2 +2.000NO3- +6.000H2O - log_k +2.58 #96FAL/REA - -analytic 25.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mg(NO3)2:6H2O = Mg+2 + 2 NO3- + 6 H2O + log_k 2.58 #96FAL/REA + -analytic 25.8E-1 00E+0 00E+0 00E+0 00E+0 Mg(SeO3):6H2O(s) -Mg(SeO3):6H2O = +1.000Mg+2 +1.000SeO3-2 +6.000H2O - log_k -5.82 #05OLI/NOL - delta_h +18.070 #kJ/mol +Mg(SeO3):6H2O = Mg+2 + SeO3-2 + 6 H2O + log_k -5.82 #05OLI/NOL + delta_h 18.07 #kJ/mol # Enthalpy of formation: -2707.210 kJ/mol 05OLI/NOL - -analytic -26.54272E-1 00.00000E+0 -94.38618E+1 00.00000E+0 00.00000E+0 + -analytic -26.54272E-1 00E+0 -94.38618E+1 00E+0 00E+0 Mg(SeO4):6H2O(s) -Mg(SeO4):6H2O = +1.000Mg+2 +1.000SeO4-2 +6.000H2O - log_k -1.13 #05OLI/NOL - delta_h -4.080 #kJ/mol +Mg(SeO4):6H2O = Mg+2 + SeO4-2 + 6 H2O + log_k -1.13 #05OLI/NOL + delta_h -4.08 #kJ/mol # Enthalpy of formation: -2781.400 kJ/mol 05OLI/NOL - -analytic -18.44785E-1 00.00000E+0 21.31132E+1 00.00000E+0 00.00000E+0 + -analytic -18.44785E-1 00E+0 21.31132E+1 00E+0 00E+0 Mg(SO4)(s) -Mg(SO4) = +1.000Mg+2 +1.000SO4-2 - log_k +9.10 - delta_h -114.550 #kJ/mol +Mg(SO4) = Mg+2 + SO4-2 + log_k 9.1 + delta_h -114.55 #kJ/mol # Enthalpy of formation: -1261.790 kJ/mol 98CHA - -analytic -10.96830E+0 00.00000E+0 59.83363E+2 00.00000E+0 00.00000E+0 + -analytic -10.9683E+0 00E+0 59.83363E+2 00E+0 00E+0 Mg(SO4):H2O(s) -Mg(SO4):H2O = +1.000Mg+2 +1.000SO4-2 +1.000H2O - log_k -0.12 #84HAR/MOL - delta_h -51.464 #kJ/mol -# Enthalpy of formation: -1610.705 kJ/mol - -analytic -91.36106E-1 00.00000E+0 26.88152E+2 00.00000E+0 00.00000E+0 +Mg(SO4):H2O = Mg+2 + SO4-2 + H2O + log_k -0.12 #84HAR/MOL + delta_h -51.464 #kJ/mol +# Enthalpy of formation: -1610.705 kJ/mol + -analytic -91.36106E-1 00E+0 26.88152E+2 00E+0 00E+0 Mg3(PO4)2(cr) -Mg3(PO4)2 = +3.000Mg+2 -4.000H+ +2.000H2(PO4)- - log_k +15.82 #68RAC/SOP - delta_h -214.093 #kJ/mol -# Enthalpy of formation: -3792.106 kJ/mol - -analytic -21.68748E+0 00.00000E+0 11.18286E+3 00.00000E+0 00.00000E+0 +Mg3(PO4)2 = 3 Mg+2 - 4 H+ + 2 H2(PO4)- + log_k 15.82 #68RAC/SOP + delta_h -214.093 #kJ/mol +# Enthalpy of formation: -3792.106 kJ/mol + -analytic -21.68748E+0 00E+0 11.18286E+3 00E+0 00E+0 Mg3(PO4)2:22H2O(s) -Mg3(PO4)2:22H2O = +3.000Mg+2 -4.000H+ +2.000H2(PO4)- +22.000H2O - log_k +16.00 #63TAY/FRA - -analytic 16.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mg3(PO4)2:22H2O = 3 Mg+2 - 4 H+ + 2 H2(PO4)- + 22 H2O + log_k 16 #63TAY/FRA + -analytic 16E+0 00E+0 00E+0 00E+0 00E+0 Mg3(PO4)2:8H2O(s) -Mg3(PO4)2:8H2O = +3.000Mg+2 -4.000H+ +2.000H2(PO4)- +8.000H2O - log_k +13.90 #63TAY/FRA - -analytic 13.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mg3(PO4)2:8H2O = 3 Mg+2 - 4 H+ + 2 H2(PO4)- + 8 H2O + log_k 13.9 #63TAY/FRA + -analytic 13.9E+0 00E+0 00E+0 00E+0 00E+0 Mg5(CO3)4(OH)2:4H2O(s) -Mg5(CO3)4(OH)2:4H2O = +5.000Mg+2 -2.000H+ +4.000CO3-2 +6.000H2O - log_k -10.31 - delta_h -234.900 #kJ/mol +Mg5(CO3)4(OH)2:4H2O = 5 Mg+2 - 2 H+ + 4 CO3-2 + 6 H2O + log_k -10.31 + delta_h -234.9 #kJ/mol # Enthalpy of formation: -6516.000 kJ/mol 73ROB/HEM - -analytic -51.46271E+0 00.00000E+0 12.26968E+3 00.00000E+0 00.00000E+0 + -analytic -51.46271E+0 00E+0 12.26968E+3 00E+0 00E+0 MgBr2(s) -MgBr2 = +1.000Mg+2 +2.000Br- - log_k +27.80 #96FAL/REA - -analytic 27.80000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +MgBr2 = Mg+2 + 2 Br- + log_k 27.8 #96FAL/REA + -analytic 27.8E+0 00E+0 00E+0 00E+0 00E+0 MgBr2:6H2O(s) -MgBr2:6H2O = +1.000Mg+2 +2.000Br- +6.000H2O - log_k +5.22 #96FAL/REA - -analytic 52.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +MgBr2:6H2O = Mg+2 + 2 Br- + 6 H2O + log_k 5.22 #96FAL/REA + -analytic 52.2E-1 00E+0 00E+0 00E+0 00E+0 MgCl2(s) -MgCl2 = +1.000Mg+2 +2.000Cl- - log_k +22.03 - delta_h -159.540 #kJ/mol +MgCl2 = Mg+2 + 2 Cl- + log_k 22.03 + delta_h -159.54 #kJ/mol # Enthalpy of formation: -641.620 kJ/mol 98CHA - -analytic -59.20208E-1 00.00000E+0 83.33355E+2 00.00000E+0 00.00000E+0 + -analytic -59.20208E-1 00E+0 83.33355E+2 00E+0 00E+0 MgCl2:2H2O(s) -MgCl2:2H2O = +1.000Mg+2 +2.000Cl- +2.000H2O - log_k +12.90 #96FAL/REA - -analytic 12.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +MgCl2:2H2O = Mg+2 + 2 Cl- + 2 H2O + log_k 12.9 #96FAL/REA + -analytic 12.9E+0 00E+0 00E+0 00E+0 00E+0 MgCl2:4H2O(s) -MgCl2:4H2O = +1.000Mg+2 +2.000Cl- +4.000H2O - log_k +7.44 #96FAL/REA - -analytic 74.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +MgCl2:4H2O = Mg+2 + 2 Cl- + 4 H2O + log_k 7.44 #96FAL/REA + -analytic 74.4E-1 00E+0 00E+0 00E+0 00E+0 MgCl2:H2O(s) -MgCl2:H2O = +1.000Mg+2 +2.000Cl- +1.000H2O - log_k +16.22 #96FAL/REA - -analytic 16.22000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +MgCl2:H2O = Mg+2 + 2 Cl- + H2O + log_k 16.22 #96FAL/REA + -analytic 16.22E+0 00E+0 00E+0 00E+0 00E+0 MgCr2O4(s) -MgCr2O4 = +1.000Mg+2 -8.000H+ +2.000Cr+3 +4.000H2O - log_k +22.17 - delta_h -307.720 #kJ/mol +MgCr2O4 = Mg+2 - 8 H+ + 2 Cr+3 + 4 H2O + log_k 22.17 + delta_h -307.72 #kJ/mol # Enthalpy of formation: -1783.600 kJ/mol 95ROB/HEM - -analytic -31.74023E+0 00.00000E+0 16.07334E+3 00.00000E+0 00.00000E+0 + -analytic -31.74023E+0 00E+0 16.07334E+3 00E+0 00E+0 MgF2(cr) -MgF2 = +1.000Mg+2 +2.000F- - log_k -9.22 - delta_h -13.500 #kJ/mol +MgF2 = Mg+2 + 2 F- + log_k -9.22 + delta_h -13.5 #kJ/mol # Enthalpy of formation: -1124.200 kJ/mol 92GRE/FUG - -analytic -11.58510E+0 00.00000E+0 70.51541E+1 00.00000E+0 00.00000E+0 + -analytic -11.5851E+0 00E+0 70.51541E+1 00E+0 00E+0 MgI2(s) -MgI2 = +1.000Mg+2 +2.000I- - log_k +35.00 #96FAL/REA - -analytic 35.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +MgI2 = Mg+2 + 2 I- + log_k 35 #96FAL/REA + -analytic 35E+0 00E+0 00E+0 00E+0 00E+0 MgMoO4(s) -MgMoO4 = +1.000Mg+2 +1.000MoO4-2 - log_k -0.64 - delta_h -62.966 #kJ/mol -# Enthalpy of formation: -1401.033 kJ/mol - -analytic -11.67117E+0 00.00000E+0 32.88943E+2 00.00000E+0 00.00000E+0 +MgMoO4 = Mg+2 + MoO4-2 + log_k -0.64 + delta_h -62.966 #kJ/mol +# Enthalpy of formation: -1401.033 kJ/mol + -analytic -11.67117E+0 00E+0 32.88943E+2 00E+0 00E+0 Mg-oxychlorur -Mg2Cl(OH)3:4H2O = +2.000Mg+2 -3.000H+ +1.000Cl- +7.000H2O - log_k +26.03 #84HAR/MOL - delta_h -154.690 #kJ/mol +Mg2Cl(OH)3:4H2O = 2 Mg+2 - 3 H+ + Cl- + 7 H2O + log_k 26.03 #84HAR/MOL + delta_h -154.69 #kJ/mol # Enthalpy of formation: -2947.200 kJ/mol 82WAG/EVA - -analytic -10.70525E-1 00.00000E+0 80.80021E+2 00.00000E+0 00.00000E+0 + -analytic -10.70525E-1 00E+0 80.80021E+2 00E+0 00E+0 Microcline -KAlSi3O8 = +1.000K+ +1.000Al+3 -4.000H+ +3.000H4(SiO4) -4.000H2O - log_k +0.05 - delta_h -56.462 #kJ/mol +KAlSi3O8 = K+ + Al+3 - 4 H+ + 3 H4(SiO4) - 4 H2O + log_k 0.05 + delta_h -56.462 #kJ/mol # Enthalpy of formation: -3974.340 kJ/mol 99ARN/STE - -analytic -98.41718E-1 00.00000E+0 29.49216E+2 00.00000E+0 00.00000E+0 - -Vm 108.740 + -analytic -98.41718E-1 00E+0 29.49216E+2 00E+0 00E+0 + -Vm 108.74 Millerite -NiS = +1.000Ni+2 -1.000H+ +1.000HS- - log_k -10.13 - delta_h +22.688 #kJ/mol +NiS = Ni+2 - H+ + HS- + log_k -10.13 + delta_h 22.688 #kJ/mol # Enthalpy of formation: -94.000 kJ/mol 05GAM/BUG - -analytic -61.55233E-1 00.00000E+0 -11.85077E+2 00.00000E+0 00.00000E+0 + -analytic -61.55233E-1 00E+0 -11.85077E+2 00E+0 00E+0 Minium -Pb3O4 = +3.000Pb+2 -8.000H+ -2.000e- +4.000H2O - log_k +73.53 - delta_h -421.874 #kJ/mol +Pb3O4 = 3 Pb+2 - 8 H+ - 2 e- + 4 H2O + log_k 73.53 + delta_h -421.874 #kJ/mol # Enthalpy of formation: -718.686 kJ/mol 98CHA - -analytic -37.91522E-2 00.00000E+0 22.03601E+3 00.00000E+0 00.00000E+0 + -analytic -37.91522E-2 00E+0 22.03601E+3 00E+0 00E+0 Minnesotaite -Fe3Si4O10(OH)2 = +3.000Fe+2 -6.000H+ +4.000H4(SiO4) -4.000H2O - log_k +14.99 - delta_h -149.351 #kJ/mol +Fe3Si4O10(OH)2 = 3 Fe+2 - 6 H+ + 4 H4(SiO4) - 4 H2O + log_k 14.99 + delta_h -149.351 #kJ/mol # Enthalpy of formation: -4822.990 kJ/mol 83MIY/KLE - -analytic -11.17517E+0 00.00000E+0 78.01146E+2 00.00000E+0 00.00000E+0 - -Vm 148.500 + -analytic -11.17517E+0 00E+0 78.01146E+2 00E+0 00E+0 + -Vm 148.5 Mirabilite -Na2SO4:10H2O = +2.000Na+ +1.000SO4-2 +10.000H2O - log_k -1.23 #84HAR/MOL - delta_h +79.471 #kJ/mol -# Enthalpy of formation: -4327.788 kJ/mol - -analytic 12.69272E+0 00.00000E+0 -41.51059E+2 00.00000E+0 00.00000E+0 - -Vm 219.800 +Na2SO4:10H2O = 2 Na+ + SO4-2 + 10 H2O + log_k -1.23 #84HAR/MOL + delta_h 79.471 #kJ/mol +# Enthalpy of formation: -4327.788 kJ/mol + -analytic 12.69272E+0 00E+0 -41.51059E+2 00E+0 00E+0 + -Vm 219.8 Mn(cr) -Mn = +1.000Mn+2 +2.000e- - log_k +39.99 - delta_h -220.800 #kJ/mol +Mn = Mn+2 + 2 e- + log_k 39.99 + delta_h -220.8 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 82WAG/EVA in 05OLI/NOL - -analytic 13.07500E-1 00.00000E+0 11.53319E+3 00.00000E+0 00.00000E+0 + -analytic 13.075E-1 00E+0 11.53319E+3 00E+0 00E+0 Mn(H2SiO4)(s) -Mn(H2SiO4) = +1.000Mn+2 -2.000H+ +1.000H4(SiO4) - log_k +12.44 #88CHA/NEW - -analytic 12.44000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mn(H2SiO4) = Mn+2 - 2 H+ + H4(SiO4) + log_k 12.44 #88CHA/NEW + -analytic 12.44E+0 00E+0 00E+0 00E+0 00E+0 Mn(HPO4)(s) -Mn(HPO4) = +1.000Mn+2 -1.000H+ +1.000H2(PO4)- - log_k -5.74 #96FAL/REA - -analytic -57.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mn(HPO4) = Mn+2 - H+ + H2(PO4)- + log_k -5.74 #96FAL/REA + -analytic -57.4E-1 00E+0 00E+0 00E+0 00E+0 Mn(SeO3):2H2O(cr) -Mn(SeO3):2H2O = +1.000Mn+2 +1.000SeO3-2 +2.000H2O - log_k -7.60 #05OLI/NOL - delta_h -18.920 #kJ/mol +Mn(SeO3):2H2O = Mn+2 + SeO3-2 + 2 H2O + log_k -7.6 #05OLI/NOL + delta_h -18.92 #kJ/mol # Enthalpy of formation: -1280.700 kJ/mol 05OLI/NOL - -analytic -10.91464E+0 00.00000E+0 98.82604E+1 00.00000E+0 00.00000E+0 + -analytic -10.91464E+0 00E+0 98.82604E+1 00E+0 00E+0 Mn(SO4)(s) -Mn(SO4) = +1.000Mn+2 +1.000SO4-2 - log_k -2.68 #96FAL/REA - -analytic -26.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mn(SO4) = Mn+2 + SO4-2 + log_k -2.68 #96FAL/REA + -analytic -26.8E-1 00E+0 00E+0 00E+0 00E+0 Mn2(Pyrophos)(s) -Mn2(Pyrophos) = +2.000Mn+2 +1.000Pyrophos-4 - log_k -19.50 #88CHA/NEW - -analytic -19.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mn2(Pyrophos) = 2 Mn+2 + Pyrophos-4 + log_k -19.5 #88CHA/NEW + -analytic -19.5E+0 00E+0 00E+0 00E+0 00E+0 Mn3(PO4)2(s) -Mn3(PO4)2 = +3.000Mn+2 -4.000H+ +2.000H2(PO4)- - log_k +15.32 #96FAL/REA - -analytic 15.32000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mn3(PO4)2 = 3 Mn+2 - 4 H+ + 2 H2(PO4)- + log_k 15.32 #96FAL/REA + -analytic 15.32E+0 00E+0 00E+0 00E+0 00E+0 Mn3(PO4)2:3H2O(s) -Mn3(PO4)2:3H2O = +3.000Mn+2 -4.000H+ +2.000H2(PO4)- +3.000H2O - log_k +2.32 #96FAL/REA - -analytic 23.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mn3(PO4)2:3H2O = 3 Mn+2 - 4 H+ + 2 H2(PO4)- + 3 H2O + log_k 2.32 #96FAL/REA + -analytic 23.2E-1 00E+0 00E+0 00E+0 00E+0 MnCl2:2H2O(s) -MnCl2:2H2O = +1.000Mn+2 +2.000Cl- +2.000H2O - log_k +3.98 #96FAL/REA - -analytic 39.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +MnCl2:2H2O = Mn+2 + 2 Cl- + 2 H2O + log_k 3.98 #96FAL/REA + -analytic 39.8E-1 00E+0 00E+0 00E+0 00E+0 MnCl2:4H2O(s) -MnCl2:4H2O = +1.000Mn+2 +2.000Cl- +4.000H2O - log_k +2.71 #96FAL/REA - -analytic 27.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O + log_k 2.71 #96FAL/REA + -analytic 27.1E-1 00E+0 00E+0 00E+0 00E+0 MnCl2:H2O(s) -MnCl2:H2O = +1.000Mn+2 +2.000Cl- +1.000H2O - log_k +5.53 #96FAL/REA - -analytic 55.30000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +MnCl2:H2O = Mn+2 + 2 Cl- + H2O + log_k 5.53 #96FAL/REA + -analytic 55.3E-1 00E+0 00E+0 00E+0 00E+0 MnO(s) -MnO = +1.000Mn+2 -2.000H+ +1.000H2O - log_k +17.90 #96FAL/REA - -analytic 17.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +MnO = Mn+2 - 2 H+ + H2O + log_k 17.9 #96FAL/REA + -analytic 17.9E+0 00E+0 00E+0 00E+0 00E+0 MnO2(s) -MnO2 = +1.000Mn+2 -4.000H+ -2.000e- +2.000H2O - log_k +42.00 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 - -analytic 42.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +MnO2 = Mn+2 - 4 H+ - 2 e- + 2 H2O + log_k 42 #NAGRA, TR 91-18; F.J. PEARSON, U. BERNER, W. HUMMEL; Nagra thermochemical data base, supplemental data 05/92 + -analytic 42E+0 00E+0 00E+0 00E+0 00E+0 MnSe(alfa) -MnSe = +1.000Mn+2 -1.000H+ +1.000HSe- - log_k +0.33 - delta_h -28.579 #kJ/mol -# Enthalpy of formation: -177.921 kJ/mol - -analytic -46.76826E-1 00.00000E+0 14.92785E+2 00.00000E+0 00.00000E+0 +MnSe = Mn+2 - H+ + HSe- + log_k 0.33 + delta_h -28.579 #kJ/mol +# Enthalpy of formation: -177.921 kJ/mol + -analytic -46.76826E-1 00E+0 14.92785E+2 00E+0 00E+0 MnSe2(cr) -MnSe2 = +1.000Mn+2 -2.000H+ -2.000e- +2.000HSe- - log_k -8.12 - delta_h -11.700 #kJ/mol +MnSe2 = Mn+2 - 2 H+ - 2 e- + 2 HSe- + log_k -8.12 + delta_h -11.7 #kJ/mol # Enthalpy of formation: -180.500 kJ/mol 05OLI/NOL - -analytic -10.16975E+0 00.00000E+0 61.11336E+1 00.00000E+0 00.00000E+0 + -analytic -10.16975E+0 00E+0 61.11336E+1 00E+0 00E+0 Mo(cr) -Mo = +8.000H+ +6.000e- +1.000MoO4-2 -4.000H2O - log_k -19.58 - delta_h +146.320 #kJ/mol +Mo = 8 H+ + 6 e- + MoO4-2 - 4 H2O + log_k -19.58 + delta_h 146.32 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 82WAG/EVA - -analytic 60.54164E-1 00.00000E+0 -76.42826E+2 00.00000E+0 00.00000E+0 + -analytic 60.54164E-1 00E+0 -76.42826E+2 00E+0 00E+0 Mo3O8(s) -Mo3O8 = +8.000H+ +2.000e- +3.000MoO4-2 -4.000H2O - log_k -63.56 - -analytic -63.56000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mo3O8 = 8 H+ + 2 e- + 3 MoO4-2 - 4 H2O + log_k -63.56 + -analytic -63.56E+0 00E+0 00E+0 00E+0 00E+0 Monocarboaluminate -(CaO)3Al2O3:CaCO3:10.68H2O = +4.000Ca+2 +2.000Al+3 -12.000H+ +1.000CO3-2 +16.680H2O - log_k +70.30 #95DAM/GLA - delta_h -515.924 #kJ/mol +(CaO)3Al2O3:CaCO3:10.68H2O = 4 Ca+2 + 2 Al+3 - 12 H+ + CO3-2 + 16.68 H2O + log_k 70.3 #95DAM/GLA + delta_h -515.924 #kJ/mol # Enthalpy of formation: -8175.750 kJ/mol 10BLA/BOU2 - -analytic -20.08600E+0 00.00000E+0 26.94859E+3 00.00000E+0 00.00000E+0 - -Vm 261.960 + -analytic -20.086E+0 00E+0 26.94859E+3 00E+0 00E+0 + -Vm 261.96 Monosulfate-Fe -Ca4Fe2(SO4)(OH)12:6H2O = +4.000Ca+2 +2.000Fe+3 -12.000H+ +1.000SO4-2 +18.000H2O - log_k +66.05 #10BLA/BOU2 - delta_h -479.966 #kJ/mol -# Enthalpy of formation: -7846.419 kJ/mol - -analytic -18.03643E+0 00.00000E+0 25.07037E+3 00.00000E+0 00.00000E+0 - -Vm 316.060 +Ca4Fe2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Fe+3 - 12 H+ + SO4-2 + 18 H2O + log_k 66.05 #10BLA/BOU2 + delta_h -479.966 #kJ/mol +# Enthalpy of formation: -7846.419 kJ/mol + -analytic -18.03643E+0 00E+0 25.07037E+3 00E+0 00E+0 + -Vm 316.06 Monosulfoaluminate -Ca4Al2(SO4)(OH)12:6H2O = +4.000Ca+2 +2.000Al+3 -12.000H+ +1.000SO4-2 +18.000H2O - log_k +73.07 #10BLA/BOU2 - delta_h -539.400 #kJ/mol +Ca4Al2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Al+3 - 12 H+ + SO4-2 + 18 H2O + log_k 73.07 #10BLA/BOU2 + delta_h -539.4 #kJ/mol # Enthalpy of formation: -8763.680 kJ/mol 10BLA/BOU2 - -analytic -21.42882E+0 00.00000E+0 28.17482E+3 00.00000E+0 00.00000E+0 - -Vm 311.260 + -analytic -21.42882E+0 00E+0 28.17482E+3 00E+0 00E+0 + -Vm 311.26 Montmorillonite-BCCa -Ca0.17Mg0.34Al1.66Si4O10(OH)2 = +0.170Ca+2 +0.340Mg+2 +1.660Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O - log_k +4.20 - delta_h -156.000 #kJ/mol +Ca0.17Mg0.34Al1.66Si4O10(OH)2 = 0.17 Ca+2 + 0.34 Mg+2 + 1.66 Al+3 - 6 H+ + 4 H4(SiO4) - 4 H2O + log_k 4.2 + delta_h -156 #kJ/mol # Enthalpy of formation: -5690.290 kJ/mol 15BLA/VIE - -analytic -23.13003E+0 00.00000E+0 81.48448E+2 00.00000E+0 00.00000E+0 - -Vm 135.580 + -analytic -23.13003E+0 00E+0 81.48448E+2 00E+0 00E+0 + -Vm 135.58 Montmorillonite-BCK -K0.34Mg0.34Al1.66Si4O10(OH)2 = +0.340Mg+2 +0.340K+ +1.660Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O - log_k +2.81 - delta_h -136.198 #kJ/mol +K0.34Mg0.34Al1.66Si4O10(OH)2 = 0.34 Mg+2 + 0.34 K+ + 1.66 Al+3 - 6 H+ + 4 H4(SiO4) - 4 H2O + log_k 2.81 + delta_h -136.198 #kJ/mol # Enthalpy of formation: -5703.510 kJ/mol 15BLA/VIE - -analytic -21.05087E+0 00.00000E+0 71.14117E+2 00.00000E+0 00.00000E+0 - -Vm 134.690 + -analytic -21.05087E+0 00E+0 71.14117E+2 00E+0 00E+0 + -Vm 134.69 Montmorillonite-BCMg -Mg0.17Mg0.34Al1.66Si4O10(OH)2 = +0.510Mg+2 +1.660Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O - log_k +3.69 - delta_h -157.360 #kJ/mol +Mg0.17Mg0.34Al1.66Si4O10(OH)2 = 0.51 Mg+2 + 1.66 Al+3 - 6 H+ + 4 H4(SiO4) - 4 H2O + log_k 3.69 + delta_h -157.36 #kJ/mol # Enthalpy of formation: -5676.010 kJ/mol 15BLA/VIE - -analytic -23.87829E+0 00.00000E+0 82.19485E+2 00.00000E+0 00.00000E+0 - -Vm 131.580 + -analytic -23.87829E+0 00E+0 82.19485E+2 00E+0 00E+0 + -Vm 131.58 Montmorillonite-BCNa -Na0.34Mg0.34Al1.66Si4O10(OH)2 = +0.340Mg+2 +0.340Na+ +1.660Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O - log_k +3.39 - delta_h -145.286 #kJ/mol +Na0.34Mg0.34Al1.66Si4O10(OH)2 = 0.34 Mg+2 + 0.34 Na+ + 1.66 Al+3 - 6 H+ + 4 H4(SiO4) - 4 H2O + log_k 3.39 + delta_h -145.286 #kJ/mol # Enthalpy of formation: -5690.410 kJ/mol 15BLA/VIE - -analytic -22.06301E+0 00.00000E+0 75.88816E+2 00.00000E+0 00.00000E+0 - -Vm 133.960 + -analytic -22.06301E+0 00E+0 75.88816E+2 00E+0 00E+0 + -Vm 133.96 Montmorillonite-HCCa -Ca0.3Mg0.6Al1.4Si4O10(OH)2 = +0.300Ca+2 +0.600Mg+2 +1.400Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O - log_k +6.89 - delta_h -163.896 #kJ/mol +Ca0.3Mg0.6Al1.4Si4O10(OH)2 = 0.3 Ca+2 + 0.6 Mg+2 + 1.4 Al+3 - 6 H+ + 4 H4(SiO4) - 4 H2O + log_k 6.89 + delta_h -163.896 #kJ/mol # Enthalpy of formation: -5734.420 kJ/mol 15BLA/VIE - -analytic -21.82335E+0 00.00000E+0 85.60884E+2 00.00000E+0 00.00000E+0 - -Vm 140.320 + -analytic -21.82335E+0 00E+0 85.60884E+2 00E+0 00E+0 + -Vm 140.32 Montmorillonite-HCK -K0.6Mg0.6Al1.4Si4O10(OH)2 = +0.600Mg+2 +0.600K+ +1.400Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O - log_k +4.43 - delta_h -128.960 #kJ/mol +K0.6Mg0.6Al1.4Si4O10(OH)2 = 0.6 Mg+2 + 0.6 K+ + 1.4 Al+3 - 6 H+ + 4 H4(SiO4) - 4 H2O + log_k 4.43 + delta_h -128.96 #kJ/mol # Enthalpy of formation: -5757.740 kJ/mol 15BLA/VIE - -analytic -18.16282E+0 00.00000E+0 67.36050E+2 00.00000E+0 00.00000E+0 - -Vm 138.750 + -analytic -18.16282E+0 00E+0 67.3605E+2 00E+0 00E+0 + -Vm 138.75 Montmorillonite-HCMg -Mg0.3Mg0.6Al1.4Si4O10(OH)2 = +0.900Mg+2 +1.400Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O - log_k +5.98 - delta_h -166.296 #kJ/mol +Mg0.3Mg0.6Al1.4Si4O10(OH)2 = 0.9 Mg+2 + 1.4 Al+3 - 6 H+ + 4 H4(SiO4) - 4 H2O + log_k 5.98 + delta_h -166.296 #kJ/mol # Enthalpy of formation: -5709.220 kJ/mol 15BLA/VIE - -analytic -23.15381E+0 00.00000E+0 86.86245E+2 00.00000E+0 00.00000E+0 - -Vm 133.270 + -analytic -23.15381E+0 00E+0 86.86245E+2 00E+0 00E+0 + -Vm 133.27 Montmorillonite-HCNa -Na0.6Mg0.6Al1.4Si4O10(OH)2 = +0.600Mg+2 +0.600Na+ +1.400Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O - log_k +5.45 - delta_h -144.990 #kJ/mol +Na0.6Mg0.6Al1.4Si4O10(OH)2 = 0.6 Mg+2 + 0.6 Na+ + 1.4 Al+3 - 6 H+ + 4 H4(SiO4) - 4 H2O + log_k 5.45 + delta_h -144.99 #kJ/mol # Enthalpy of formation: -5734.630 kJ/mol 15BLA/VIE - -analytic -19.95116E+0 00.00000E+0 75.73355E+2 00.00000E+0 00.00000E+0 - -Vm 137.470 + -analytic -19.95116E+0 00E+0 75.73355E+2 00E+0 00E+0 + -Vm 137.47 MoO2(s) -MoO2 = +4.000H+ +2.000e- +1.000MoO4-2 -2.000H2O - log_k -29.88 - delta_h +162.510 #kJ/mol -# Enthalpy of formation: -587.851 kJ/mol - -analytic -14.09470E-1 00.00000E+0 -84.88488E+2 00.00000E+0 00.00000E+0 +MoO2 = 4 H+ + 2 e- + MoO4-2 - 2 H2O + log_k -29.88 + delta_h 162.51 #kJ/mol +# Enthalpy of formation: -587.851 kJ/mol + -analytic -14.0947E-1 00E+0 -84.88488E+2 00E+0 00E+0 MoO3(s) -MoO3 = +2.000H+ +1.000MoO4-2 -1.000H2O - log_k -11.98 - delta_h +34.001 #kJ/mol -# Enthalpy of formation: -745.171 kJ/mol - -analytic -60.23280E-1 00.00000E+0 -17.75996E+2 00.00000E+0 00.00000E+0 +MoO3 = 2 H+ + MoO4-2 - H2O + log_k -11.98 + delta_h 34.001 #kJ/mol +# Enthalpy of formation: -745.171 kJ/mol + -analytic -60.2328E-1 00E+0 -17.75996E+2 00E+0 00E+0 Mordenite_Ca -Ca0.515Al1.03Si4.97O12:3.1H2O = +0.515Ca+2 +1.030Al+3 -4.120H+ +4.970H4(SiO4) -4.780H2O - log_k -2.92 #09BLA - delta_h -74.732 #kJ/mol -# Enthalpy of formation: -6655.334 kJ/mol - -analytic -16.01248E+0 00.00000E+0 39.03524E+2 00.00000E+0 00.00000E+0 - -Vm 209.800 +Ca0.515Al1.03Si4.97O12:3.1H2O = 0.515 Ca+2 + 1.03 Al+3 - 4.12 H+ + 4.97 H4(SiO4) - 4.78 H2O + log_k -2.92 #09BLA + delta_h -74.732 #kJ/mol +# Enthalpy of formation: -6655.334 kJ/mol + -analytic -16.01248E+0 00E+0 39.03524E+2 00E+0 00E+0 + -Vm 209.8 Mordenite_Oregon -Ca0.289Na0.362Al0.94Si5.06O12:3.468H2O = +0.289Ca+2 +0.362Na+ +0.940Al+3 -3.760H+ +5.060H4(SiO4) -4.772H2O - log_k -4.18 - delta_h -41.247 #kJ/mol +Ca0.289Na0.362Al0.94Si5.06O12:3.468H2O = 0.289 Ca+2 + 0.362 Na+ + 0.94 Al+3 - 3.76 H+ + 5.06 H4(SiO4) - 4.772 H2O + log_k -4.18 + delta_h -41.247 #kJ/mol # Enthalpy of formation: -6738.440 kJ/mol 92JOH/TAS - -analytic -11.40616E+0 00.00000E+0 21.54481E+2 00.00000E+0 00.00000E+0 - -Vm 212.400 + -analytic -11.40616E+0 00E+0 21.54481E+2 00E+0 00E+0 + -Vm 212.4 MoS2(s) -MoS2 = +6.000H+ +2.000e- +2.000HS- +1.000MoO4-2 -4.000H2O - log_k -69.91 - delta_h +385.522 #kJ/mol -# Enthalpy of formation: -271.804 kJ/mol - -analytic -23.69445E-1 00.00000E+0 -20.13722E+3 00.00000E+0 00.00000E+0 +MoS2 = 6 H+ + 2 e- + 2 HS- + MoO4-2 - 4 H2O + log_k -69.91 + delta_h 385.522 #kJ/mol +# Enthalpy of formation: -271.804 kJ/mol + -analytic -23.69445E-1 00E+0 -20.13722E+3 00E+0 00E+0 MoS3(s) -MoS3 = +5.000H+ +3.000HS- +1.000MoO4-2 -4.000H2O - log_k -68.07 - delta_h +354.847 #kJ/mol -# Enthalpy of formation: -257.429 kJ/mol - -analytic -59.03474E-1 00.00000E+0 -18.53495E+3 00.00000E+0 00.00000E+0 +MoS3 = 5 H+ + 3 HS- + MoO4-2 - 4 H2O + log_k -68.07 + delta_h 354.847 #kJ/mol +# Enthalpy of formation: -257.429 kJ/mol + -analytic -59.03474E-1 00E+0 -18.53495E+3 00E+0 00E+0 Muscovite -KAl3Si3O10(OH)2 = +1.000K+ +3.000Al+3 -10.000H+ +3.000H4(SiO4) - log_k +13.02 - delta_h -276.122 #kJ/mol +KAl3Si3O10(OH)2 = K+ + 3 Al+3 - 10 H+ + 3 H4(SiO4) + log_k 13.02 + delta_h -276.122 #kJ/mol # Enthalpy of formation: -5974.800 kJ/mol 95HAS/CYG - -analytic -35.35450E+0 00.00000E+0 14.42286E+3 00.00000E+0 00.00000E+0 - -Vm 140.810 + -analytic -35.3545E+0 00E+0 14.42286E+3 00E+0 00E+0 + -Vm 140.81 Na(cr) -Na = +1.000Na+ +1.000e- - log_k +45.89 - delta_h -240.340 #kJ/mol +Na = Na+ + e- + log_k 45.89 + delta_h -240.34 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 92GRE/FUG (89COX/WAG) - -analytic 37.84239E-1 00.00000E+0 12.55383E+3 00.00000E+0 00.00000E+0 + -analytic 37.84239E-1 00E+0 12.55383E+3 00E+0 00E+0 Na(NO3)(s) -Na(NO3) = +1.000Na+ +1.000NO3- - log_k +1.09 #96FAL/REA - -analytic 10.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Na(NO3) = Na+ + NO3- + log_k 1.09 #96FAL/REA + -analytic 10.9E-1 00E+0 00E+0 00E+0 00E+0 Na2(CO3)(cr) -Na2(CO3) = +2.000Na+ +1.000CO3-2 - log_k +1.12 - delta_h -26.710 #kJ/mol +Na2(CO3) = 2 Na+ + CO3-2 + log_k 1.12 + delta_h -26.71 #kJ/mol # Enthalpy of formation: -1129.200 kJ/mol 95ROB/HEM - -analytic -35.59391E-1 00.00000E+0 13.95160E+2 00.00000E+0 00.00000E+0 + -analytic -35.59391E-1 00E+0 13.9516E+2 00E+0 00E+0 Na2B4O7(cr) -Na2B4O7 = +2.000Na+ +2.000H+ +4.000B(OH)4- -9.000H2O - log_k -16.06 - delta_h +2.520 #kJ/mol -# Enthalpy of formation: -3291.196 kJ/mol - -analytic -15.61851E+0 00.00000E+0 -13.16288E+1 00.00000E+0 00.00000E+0 +Na2B4O7 = 2 Na+ + 2 H+ + 4 B(OH)4- - 9 H2O + log_k -16.06 + delta_h 2.52 #kJ/mol +# Enthalpy of formation: -3291.196 kJ/mol + -analytic -15.61851E+0 00E+0 -13.16288E+1 00E+0 00E+0 Na2B4O7:10H2O(s) -Na2B4O7:10H2O = +2.000Na+ +2.000H+ +4.000B(OH)4- +1.000H2O - log_k -24.58 - delta_h +141.471 #kJ/mol -# Enthalpy of formation: -6288.445 kJ/mol - -analytic 20.46553E-2 00.00000E+0 -73.89545E+2 00.00000E+0 00.00000E+0 +Na2B4O7:10H2O = 2 Na+ + 2 H+ + 4 B(OH)4- + H2O + log_k -24.58 + delta_h 141.471 #kJ/mol +# Enthalpy of formation: -6288.445 kJ/mol + -analytic 20.46553E-2 00E+0 -73.89545E+2 00E+0 00E+0 Na2CO3:7H2O(s) -Na2CO3:7H2O = +2.000Na+ +1.000CO3-2 +7.000H2O - log_k -0.46 #84HAR/MOL - delta_h +42.682 #kJ/mol -# Enthalpy of formation: -3199.400 kJ/mol - -analytic 70.17565E-1 00.00000E+0 -22.29436E+2 00.00000E+0 00.00000E+0 +Na2CO3:7H2O = 2 Na+ + CO3-2 + 7 H2O + log_k -0.46 #84HAR/MOL + delta_h 42.682 #kJ/mol +# Enthalpy of formation: -3199.400 kJ/mol + -analytic 70.17565E-1 00E+0 -22.29436E+2 00E+0 00E+0 Na2HPO4(cr) -Na2HPO4 = +2.000Na+ -1.000H+ +1.000H2(PO4)- - log_k +9.24 - delta_h -35.180 #kJ/mol +Na2HPO4 = 2 Na+ - H+ + H2(PO4)- + log_k 9.24 + delta_h -35.18 #kJ/mol # Enthalpy of formation: -1748.100 kJ/mol 82WAG/EVA - -analytic 30.76729E-1 00.00000E+0 18.37579E+2 00.00000E+0 00.00000E+0 + -analytic 30.76729E-1 00E+0 18.37579E+2 00E+0 00E+0 Na2Np2O7(cr) -Na2Np2O7 = +2.000Na+ +2.000NpO2+2 -6.000H+ +3.000H2O - log_k +25.20 #20GRE/GAO - -analytic 25.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Na2Np2O7 = 2 Na+ + 2 NpO2+2 - 6 H+ + 3 H2O + log_k 25.2 #20GRE/GAO + -analytic 25.2E+0 00E+0 00E+0 00E+0 00E+0 Na2O(cr) -Na2O = +2.000Na+ -2.000H+ +1.000H2O - log_k +67.46 - delta_h -351.710 #kJ/mol +Na2O = 2 Na+ - 2 H+ + H2O + log_k 67.46 + delta_h -351.71 #kJ/mol # Enthalpy of formation: -414.800 kJ/mol 95ROB/HEM - -analytic 58.43053E-1 00.00000E+0 18.37109E+3 00.00000E+0 00.00000E+0 + -analytic 58.43053E-1 00E+0 18.37109E+3 00E+0 00E+0 Na2U2O7:H2O(cr) -Na2U2O7:H2O = +2.000Na+ +2.000UO2+2 -6.000H+ +4.000H2O - log_k +24.40 #20GRE/GAO - -analytic 24.40000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Na2U2O7:H2O = 2 Na+ + 2 UO2+2 - 6 H+ + 4 H2O + log_k 24.4 #20GRE/GAO + -analytic 24.4E+0 00E+0 00E+0 00E+0 00E+0 Na2ZrSi2O7(cr) -Na2ZrSi2O7 = +2.000Na+ -6.000H+ +2.000H4(SiO4) +1.000Zr+4 -1.000H2O - log_k +3.74 - delta_h -119.738 #kJ/mol +Na2ZrSi2O7 = 2 Na+ - 6 H+ + 2 H4(SiO4) + Zr+4 - H2O + log_k 3.74 + delta_h -119.738 #kJ/mol # Enthalpy of formation: -3606.000 kJ/mol 05BRO/CUR - -analytic -17.23720E+0 00.00000E+0 62.54351E+2 00.00000E+0 00.00000E+0 + -analytic -17.2372E+0 00E+0 62.54351E+2 00E+0 00E+0 Na2ZrSi3O9:2H2O(cr) -Na2ZrSi3O9:2H2O = +2.000Na+ -6.000H+ +3.000H4(SiO4) +1.000Zr+4 -1.000H2O - log_k +15.58 - -analytic 15.58000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Na2ZrSi3O9:2H2O = 2 Na+ - 6 H+ + 3 H4(SiO4) + Zr+4 - H2O + log_k 15.58 + -analytic 15.58E+0 00E+0 00E+0 00E+0 00E+0 Na2ZrSi4O11(cr) -Na2ZrSi4O11 = +2.000Na+ -6.000H+ +4.000H4(SiO4) +1.000Zr+4 -5.000H2O - log_k -13.56 - -analytic -13.56000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Na2ZrSi4O11 = 2 Na+ - 6 H+ + 4 H4(SiO4) + Zr+4 - 5 H2O + log_k -13.56 + -analytic -13.56E+0 00E+0 00E+0 00E+0 00E+0 Na2ZrSi6O15:3H2O(cr) -Na2ZrSi6O15:3H2O = +2.000Na+ -6.000H+ +6.000H4(SiO4) +1.000Zr+4 -6.000H2O - log_k +16.46 - -analytic 16.46000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Na2ZrSi6O15:3H2O = 2 Na+ - 6 H+ + 6 H4(SiO4) + Zr+4 - 6 H2O + log_k 16.46 + -analytic 16.46E+0 00E+0 00E+0 00E+0 00E+0 Na2ZrSiO5(cr) -Na2ZrSiO5 = +2.000Na+ -6.000H+ +1.000H4(SiO4) +1.000Zr+4 +1.000H2O - log_k +13.19 - delta_h -166.204 #kJ/mol +Na2ZrSiO5 = 2 Na+ - 6 H+ + H4(SiO4) + Zr+4 + H2O + log_k 13.19 + delta_h -166.204 #kJ/mol # Enthalpy of formation: -2670.000 kJ/mol 05BRO/CUR - -analytic -15.92769E+0 00.00000E+0 86.81440E+2 00.00000E+0 00.00000E+0 + -analytic -15.92769E+0 00E+0 86.8144E+2 00E+0 00E+0 Na3NpO2(CO3)2(cr) -Na3NpO2(CO3)2 = +3.000Na+ +1.000NpO2+ +2.000CO3-2 - log_k -14.22 #03GUI/FAN - -analytic -14.22000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Na3NpO2(CO3)2 = 3 Na+ + NpO2+ + 2 CO3-2 + log_k -14.22 #03GUI/FAN + -analytic -14.22E+0 00E+0 00E+0 00E+0 00E+0 Na3PO4(cr) -Na3PO4 = +3.000Na+ -2.000H+ +1.000H2(PO4)- - log_k +23.52 - delta_h -106.218 #kJ/mol +Na3PO4 = 3 Na+ - 2 H+ + H2(PO4)- + log_k 23.52 + delta_h -106.218 #kJ/mol # Enthalpy of formation: -1917.402 kJ/mol 74NAU/RYZ - -analytic 49.11405E-1 00.00000E+0 55.48153E+2 00.00000E+0 00.00000E+0 + -analytic 49.11405E-1 00E+0 55.48153E+2 00E+0 00E+0 Na4Zr2Si3O12(cr) -Na4Zr2Si3O12 = +4.000Na+ -12.000H+ +3.000H4(SiO4) +2.000Zr+4 - log_k +15.50 - delta_h -276.942 #kJ/mol +Na4Zr2Si3O12 = 4 Na+ - 12 H+ + 3 H4(SiO4) + 2 Zr+4 + log_k 15.5 + delta_h -276.942 #kJ/mol # Enthalpy of formation: -6285.000 kJ/mol 05BRO/CUR - -analytic -33.01816E+0 00.00000E+0 14.46569E+3 00.00000E+0 00.00000E+0 + -analytic -33.01816E+0 00E+0 14.46569E+3 00E+0 00E+0 Na6Th(CO3)5:12H2O(cr) -Na6Th(CO3)5:12H2O = +6.000Na+ +1.000Th+4 +5.000CO3-2 +12.000H2O - log_k -42.20 #09RAN/FUG - -analytic -42.20000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Na6Th(CO3)5:12H2O = 6 Na+ + Th+4 + 5 CO3-2 + 12 H2O + log_k -42.2 #09RAN/FUG + -analytic -42.2E+0 00E+0 00E+0 00E+0 00E+0 NaAm(CO3)2:5H2O(s) -NaAm(CO3)2:5H2O = +1.000Na+ +1.000Am+3 +2.000CO3-2 +5.000H2O - log_k -21.00 #03GUI/FAN - -analytic -21.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +NaAm(CO3)2:5H2O = Na+ + Am+3 + 2 CO3-2 + 5 H2O + log_k -21 #03GUI/FAN + -analytic -21E+0 00E+0 00E+0 00E+0 00E+0 NaAmO2CO3(s) -NaAmO2CO3 = +1.000Na+ +1.000AmO2+ +1.000CO3-2 - log_k -10.90 #94GIF, 94RUN/KIM, 96RUN/NEU - -analytic -10.90000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +NaAmO2CO3 = Na+ + AmO2+ + CO3-2 + log_k -10.9 #94GIF, 94RUN/KIM, 96RUN/NEU + -analytic -10.9E+0 00E+0 00E+0 00E+0 00E+0 NaBO2(s) -NaBO2 = +1.000Na+ +1.000B(OH)4- -2.000H2O - log_k +3.62 - delta_h -36.793 #kJ/mol -# Enthalpy of formation: -977.003 kJ/mol - -analytic -28.25857E-1 00.00000E+0 19.21832E+2 00.00000E+0 00.00000E+0 +NaBO2 = Na+ + B(OH)4- - 2 H2O + log_k 3.62 + delta_h -36.793 #kJ/mol +# Enthalpy of formation: -977.003 kJ/mol + -analytic -28.25857E-1 00E+0 19.21832E+2 00E+0 00E+0 Na-Boltwoodite -Na(UO2)(SiO3OH):H2O = +1.000Na+ +1.000UO2+2 -3.000H+ +1.000H4(SiO4) +1.000H2O - log_k +5.81 #20GRE/GAO - -analytic 58.10000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Na(UO2)(SiO3OH):H2O = Na+ + UO2+2 - 3 H+ + H4(SiO4) + H2O + log_k 5.81 #20GRE/GAO + -analytic 58.1E-1 00E+0 00E+0 00E+0 00E+0 NaCm(CO3)2:5H2O(s) -NaCm(CO3)2:5H2O = +1.000Na+ +2.000CO3-2 +1.000Cm+3 +5.000H2O - log_k -20.94 #Estimated by correlation with An(III). - -analytic -20.94000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +NaCm(CO3)2:5H2O = Na+ + 2 CO3-2 + Cm+3 + 5 H2O + log_k -20.94 #Estimated by correlation with An(III). + -analytic -20.94E+0 00E+0 00E+0 00E+0 00E+0 NaEu(CO3)2:5H2O(s) -NaEu(CO3)2:5H2O = +1.000Na+ +1.000Eu+3 +2.000CO3-2 +5.000H2O - log_k -20.60 #10PHI - -analytic -20.60000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +NaEu(CO3)2:5H2O = Na+ + Eu+3 + 2 CO3-2 + 5 H2O + log_k -20.6 #10PHI + -analytic -20.6E+0 00E+0 00E+0 00E+0 00E+0 NaF(s) -NaF = +1.000Na+ +1.000F- - log_k -0.48 #96FAL/REA - -analytic -48.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +NaF = Na+ + F- + log_k -0.48 #96FAL/REA + -analytic -48E-2 00E+0 00E+0 00E+0 00E+0 NaH2PO4(cr) -NaH2PO4 = +1.000Na+ +1.000H2(PO4)- - log_k +2.30 - delta_h -6.140 #kJ/mol +NaH2PO4 = Na+ + H2(PO4)- + log_k 2.3 + delta_h -6.14 #kJ/mol # Enthalpy of formation: -1536.800 kJ/mol 82WAG/EVA - -analytic 12.24318E-1 00.00000E+0 32.07145E+1 00.00000E+0 00.00000E+0 + -analytic 12.24318E-1 00E+0 32.07145E+1 00E+0 00E+0 Nahcolite -Na(HCO3) = +1.000Na+ +1.000H+ +1.000CO3-2 - log_k -10.74 #84HAR/MOL - delta_h +33.430 #kJ/mol +Na(HCO3) = Na+ + H+ + CO3-2 + log_k -10.74 #84HAR/MOL + delta_h 33.43 #kJ/mol # Enthalpy of formation: -949.000 kJ/mol 82VAN - -analytic -48.83315E-1 00.00000E+0 -17.46171E+2 00.00000E+0 00.00000E+0 + -analytic -48.83315E-1 00E+0 -17.46171E+2 00E+0 00E+0 NaHo(CO3)2:5H2O(s) -NaHo(CO3)2:5H2O = +1.000Na+ +1.000Ho+3 +2.000CO3-2 +5.000H2O - log_k -19.97 #Estimated by correlation with An(III). - -analytic -19.97000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +NaHo(CO3)2:5H2O = Na+ + Ho+3 + 2 CO3-2 + 5 H2O + log_k -19.97 #Estimated by correlation with An(III). + -analytic -19.97E+0 00E+0 00E+0 00E+0 00E+0 NaNbO3(s) -NaNbO3 = +1.000Na+ +1.000Nb(OH)6- -3.000H2O - log_k -3.66 - delta_h +7.504 #kJ/mol -# Enthalpy of formation: -1316.013 kJ/mol - -analytic -23.45356E-1 00.00000E+0 -39.19612E+1 00.00000E+0 00.00000E+0 +NaNbO3 = Na+ + Nb(OH)6- - 3 H2O + log_k -3.66 + delta_h 7.504 #kJ/mol +# Enthalpy of formation: -1316.013 kJ/mol + -analytic -23.45356E-1 00E+0 -39.19612E+1 00E+0 00E+0 NaNpO2CO3:3.5H2O(cr) -NaNpO2CO3:3.5H2O = +1.000Na+ +1.000NpO2+ +1.000CO3-2 +3.500H2O - log_k -11.00 #03GUI/FAN - delta_h +30.997 #kJ/mol -# Enthalpy of formation: -2925.152 kJ/mol - -analytic -55.69559E-1 00.00000E+0 -16.19086E+2 00.00000E+0 00.00000E+0 +NaNpO2CO3:3.5H2O = Na+ + NpO2+ + CO3-2 + 3.5 H2O + log_k -11 #03GUI/FAN + delta_h 30.997 #kJ/mol +# Enthalpy of formation: -2925.152 kJ/mol + -analytic -55.69559E-1 00E+0 -16.19086E+2 00E+0 00E+0 NaSm(CO3)2:5H2O(s) -NaSm(CO3)2:5H2O = +1.000Na+ +1.000Sm+3 +2.000CO3-2 +5.000H2O - log_k -20.99 #Estimated by correlation with An(III). - -analytic -20.99000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +NaSm(CO3)2:5H2O = Na+ + Sm+3 + 2 CO3-2 + 5 H2O + log_k -20.99 #Estimated by correlation with An(III). + -analytic -20.99E+0 00E+0 00E+0 00E+0 00E+0 NaTcO4:4H2O(s) -NaTcO4:4H2O = +1.000Na+ +1.000TcO4- +4.000H2O - log_k +0.79 #99RAR/RAN - -analytic 79.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +NaTcO4:4H2O = Na+ + TcO4- + 4 H2O + log_k 0.79 #99RAR/RAN + -analytic 79E-2 00E+0 00E+0 00E+0 00E+0 Natrolite -Na2(Al2Si3)O10:2H2O = +2.000Na+ +2.000Al+3 -8.000H+ +3.000H4(SiO4) - log_k +19.31 - delta_h -222.462 #kJ/mol +Na2(Al2Si3)O10:2H2O = 2 Na+ + 2 Al+3 - 8 H+ + 3 H4(SiO4) + log_k 19.31 + delta_h -222.462 #kJ/mol # Enthalpy of formation: -5718.600 kJ/mol 83JOH/FLO - -analytic -19.66367E+0 00.00000E+0 11.62000E+3 00.00000E+0 00.00000E+0 - -Vm 169.200 + -analytic -19.66367E+0 00E+0 11.62E+3 00E+0 00E+0 + -Vm 169.2 Natron -Na2(CO3):10H2O = +2.000Na+ +1.000CO3-2 +10.000H2O - log_k -0.83 #84HAR/MOL - delta_h +64.870 #kJ/mol -# Enthalpy of formation: -4079.078 kJ/mol - -analytic 10.53474E+0 00.00000E+0 -33.88396E+2 00.00000E+0 00.00000E+0 +Na2(CO3):10H2O = 2 Na+ + CO3-2 + 10 H2O + log_k -0.83 #84HAR/MOL + delta_h 64.87 #kJ/mol +# Enthalpy of formation: -4079.078 kJ/mol + -analytic 10.53474E+0 00E+0 -33.88396E+2 00E+0 00E+0 Nb(cr) -Nb = +6.000H+ +1.000Nb(OH)6- +5.000e- -6.000H2O - log_k +41.82 - delta_h -210.678 #kJ/mol +Nb = 6 H+ + Nb(OH)6- + 5 e- - 6 H2O + log_k 41.82 + delta_h -210.678 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 82WAG/EVA - -analytic 49.10799E-1 00.00000E+0 11.00448E+3 00.00000E+0 00.00000E+0 + -analytic 49.10799E-1 00E+0 11.00448E+3 00E+0 00E+0 Nb2O5(s) -Nb2O5 = +2.000H+ +2.000Nb(OH)6- -7.000H2O - log_k -28.38 #97PEI/NGU - delta_h +52.400 #kJ/mol 97PEI/NGU -# Enthalpy of formation: -1902.906 kJ/mol - -analytic -19.19991E+0 00.00000E+0 -27.37043E+2 00.00000E+0 00.00000E+0 +Nb2O5 = 2 H+ + 2 Nb(OH)6- - 7 H2O + log_k -28.38 #97PEI/NGU + delta_h 52.4 #kJ/mol 97PEI/NGU +# Enthalpy of formation: -1902.906 kJ/mol + -analytic -19.19991E+0 00E+0 -27.37043E+2 00E+0 00E+0 Nesquehonite -Mg(CO3):3H2O = +1.000Mg+2 +1.000CO3-2 +3.000H2O - log_k -5.10 - delta_h -22.420 #kJ/mol +Mg(CO3):3H2O = Mg+2 + CO3-2 + 3 H2O + log_k -5.1 + delta_h -22.42 #kJ/mol # Enthalpy of formation: -1977.300 kJ/mol 73ROB/HEM - -analytic -90.27815E-1 00.00000E+0 11.71078E+2 00.00000E+0 00.00000E+0 + -analytic -90.27815E-1 00E+0 11.71078E+2 00E+0 00E+0 Ni(BO2)2(s) -Ni(BO2)2 = +1.000Ni+2 +2.000B(OH)4- -4.000H2O - log_k -8.70 #92PEA/BER - -analytic -87.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ni(BO2)2 = Ni+2 + 2 B(OH)4- - 4 H2O + log_k -8.7 #92PEA/BER + -analytic -87E-1 00E+0 00E+0 00E+0 00E+0 Ni(CO3)(cr) -Ni(CO3) = +1.000Ni+2 +1.000CO3-2 - log_k -10.99 - delta_h -16.922 #kJ/mol -# Enthalpy of formation: -713.320 kJ/mol - -analytic -13.95461E+0 00.00000E+0 88.38976E+1 00.00000E+0 00.00000E+0 +Ni(CO3) = Ni+2 + CO3-2 + log_k -10.99 + delta_h -16.922 #kJ/mol +# Enthalpy of formation: -713.320 kJ/mol + -analytic -13.95461E+0 00E+0 88.38976E+1 00E+0 00E+0 Ni(CO3):5.5H2O(cr) -Ni(CO3):5.5H2O = +1.000Ni+2 +1.000CO3-2 +5.500H2O - log_k -7.52 - delta_h +10.687 #kJ/mol -# Enthalpy of formation: -2312.992 kJ/mol - -analytic -56.47718E-1 00.00000E+0 -55.82209E+1 00.00000E+0 00.00000E+0 +Ni(CO3):5.5H2O = Ni+2 + CO3-2 + 5.5 H2O + log_k -7.52 + delta_h 10.687 #kJ/mol +# Enthalpy of formation: -2312.992 kJ/mol + -analytic -56.47718E-1 00E+0 -55.82209E+1 00E+0 00E+0 Ni(cr) -Ni = +1.000Ni+2 +2.000e- - log_k +8.02 - delta_h -55.012 #kJ/mol +Ni = Ni+2 + 2 e- + log_k 8.02 + delta_h -55.012 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 05GAM/BUG - -analytic -16.17689E-1 00.00000E+0 28.73477E+2 00.00000E+0 00.00000E+0 + -analytic -16.17689E-1 00E+0 28.73477E+2 00E+0 00E+0 Ni(IO3)2(beta) -Ni(IO3)2 = +1.000Ni+2 +2.000IO3- - log_k -4.43 - delta_h -7.300 #kJ/mol 05GAM/BUG -# Enthalpy of formation: -487.112 kJ/mol - -analytic -57.08905E-1 00.00000E+0 38.13056E+1 00.00000E+0 00.00000E+0 +Ni(IO3)2 = Ni+2 + 2 IO3- + log_k -4.43 + delta_h -7.3 #kJ/mol 05GAM/BUG +# Enthalpy of formation: -487.112 kJ/mol + -analytic -57.08905E-1 00E+0 38.13056E+1 00E+0 00E+0 Ni(IO3)2:2H2O(cr) -Ni(IO3)2:2H2O = +1.000Ni+2 +2.000IO3- +2.000H2O - log_k -5.14 - delta_h +21.600 #kJ/mol 05GAM/BUG -# Enthalpy of formation: -1087.672 kJ/mol - -analytic -13.55842E-1 00.00000E+0 -11.28247E+2 00.00000E+0 00.00000E+0 +Ni(IO3)2:2H2O = Ni+2 + 2 IO3- + 2 H2O + log_k -5.14 + delta_h 21.6 #kJ/mol 05GAM/BUG +# Enthalpy of formation: -1087.672 kJ/mol + -analytic -13.55842E-1 00E+0 -11.28247E+2 00E+0 00E+0 Ni(OH)2(s) -Ni(OH)2 = +1.000Ni+2 -2.000H+ +2.000H2O - log_k +11.03 - delta_h -84.389 #kJ/mol -# Enthalpy of formation: -542.282 kJ/mol - -analytic -37.54318E-1 00.00000E+0 44.07944E+2 00.00000E+0 00.00000E+0 +Ni(OH)2 = Ni+2 - 2 H+ + 2 H2O + log_k 11.03 + delta_h -84.389 #kJ/mol +# Enthalpy of formation: -542.282 kJ/mol + -analytic -37.54318E-1 00E+0 44.07944E+2 00E+0 00E+0 Ni(SeO3):2H2O(cr) -Ni(SeO3):2H2O = +1.000Ni+2 +1.000SeO3-2 +2.000H2O - log_k -5.80 #05OLI/NOL - delta_h -24.502 #kJ/mol +Ni(SeO3):2H2O = Ni+2 + SeO3-2 + 2 H2O + log_k -5.8 #05OLI/NOL + delta_h -24.502 #kJ/mol # Enthalpy of formation: -1109.330 kJ/mol 05OLI/NOL - -analytic -10.09257E+0 00.00000E+0 12.79829E+2 00.00000E+0 00.00000E+0 + -analytic -10.09257E+0 00E+0 12.79829E+2 00E+0 00E+0 Ni(SeO4):6H2O(s) -Ni(SeO4):6H2O = +1.000Ni+2 +1.000SeO4-2 +6.000H2O - log_k -1.38 #05OLI/NOL - delta_h -3.791 #kJ/mol -# Enthalpy of formation: -2369.699 kJ/mol - -analytic -20.44155E-1 00.00000E+0 19.80177E+1 00.00000E+0 00.00000E+0 +Ni(SeO4):6H2O = Ni+2 + SeO4-2 + 6 H2O + log_k -1.38 #05OLI/NOL + delta_h -3.791 #kJ/mol +# Enthalpy of formation: -2369.699 kJ/mol + -analytic -20.44155E-1 00E+0 19.80177E+1 00E+0 00E+0 Ni(SiO3)(s) -Ni(SiO3) = +1.000Ni+2 -2.000H+ +1.000H4(SiO4) -1.000H2O - log_k -1.78 - -analytic -17.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ni(SiO3) = Ni+2 - 2 H+ + H4(SiO4) - H2O + log_k -1.78 + -analytic -17.8E-1 00E+0 00E+0 00E+0 00E+0 Ni(SO4)(cr) -Ni(SO4) = +1.000Ni+2 +1.000SO4-2 - log_k +4.75 - delta_h -91.072 #kJ/mol +Ni(SO4) = Ni+2 + SO4-2 + log_k 4.75 + delta_h -91.072 #kJ/mol # Enthalpy of formation: -873.280 kJ/mol 05GAM/BUG - -analytic -11.20513E+0 00.00000E+0 47.57022E+2 00.00000E+0 00.00000E+0 + -analytic -11.20513E+0 00E+0 47.57022E+2 00E+0 00E+0 Ni(SO4):6H2O(s) -Ni(SO4):6H2O = +1.000Ni+2 +1.000SO4-2 +6.000H2O - log_k -2.25 - delta_h +4.485 #kJ/mol +Ni(SO4):6H2O = Ni+2 + SO4-2 + 6 H2O + log_k -2.25 + delta_h 4.485 #kJ/mol # Enthalpy of formation: -2683.817 kJ/mol 05GAM/BUG - -analytic -14.64262E-1 00.00000E+0 -23.42679E+1 00.00000E+0 00.00000E+0 + -analytic -14.64262E-1 00E+0 -23.42679E+1 00E+0 00E+0 Ni(SO4):7H2O(s) -Ni(SO4):7H2O = +1.000Ni+2 +1.000SO4-2 +7.000H2O - log_k -2.27 - delta_h +12.167 #kJ/mol 05GAM/BUG -# Enthalpy of formation: -2977.329 kJ/mol - -analytic -13.84331E-2 00.00000E+0 -63.55267E+1 00.00000E+0 00.00000E+0 +Ni(SO4):7H2O = Ni+2 + SO4-2 + 7 H2O + log_k -2.27 + delta_h 12.167 #kJ/mol 05GAM/BUG +# Enthalpy of formation: -2977.329 kJ/mol + -analytic -13.84331E-2 00E+0 -63.55267E+1 00E+0 00E+0 Ni0.88Se(cr) -Ni0.88Se = +0.880Ni+2 -1.000H+ -0.240e- +1.000HSe- - log_k -12.76 - delta_h +35.689 #kJ/mol +Ni0.88Se = 0.88 Ni+2 - H+ - 0.24 e- + HSe- + log_k -12.76 + delta_h 35.689 #kJ/mol # Enthalpy of formation: -69.800 kJ/mol 05OLI/NOL - -analytic -65.07556E-1 00.00000E+0 -18.64166E+2 00.00000E+0 00.00000E+0 + -analytic -65.07556E-1 00E+0 -18.64166E+2 00E+0 00E+0 Ni11As8(cr) -Ni11As8 = +11.000Ni+2 +64.000H+ +62.000e- +8.000AsO4-3 -32.000H2O - log_k -457.93 - delta_h +2179.308 #kJ/mol +Ni11As8 = 11 Ni+2 + 64 H+ + 62 e- + 8 AsO4-3 - 32 H2O + log_k -457.93 + delta_h 2179.308 #kJ/mol # Enthalpy of formation: -743.000 kJ/mol 05GAM/BUG - -analytic -76.13163E+0 00.00000E+0 -11.38332E+4 00.00000E+0 00.00000E+0 + -analytic -76.13163E+0 00E+0 -11.38332E+4 00E+0 00E+0 Ni2(Pyrophos)(cr) -Ni2(Pyrophos) = +2.000Ni+2 +1.000Pyrophos-4 - log_k -9.82 - -analytic -98.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ni2(Pyrophos) = 2 Ni+2 + Pyrophos-4 + log_k -9.82 + -analytic -98.2E-1 00E+0 00E+0 00E+0 00E+0 Ni3(AsO3)2(s) -Ni3(AsO3)2 = +3.000Ni+2 +4.000H+ +4.000e- +2.000AsO4-3 -2.000H2O - log_k -51.48 - -analytic -51.48000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ni3(AsO3)2 = 3 Ni+2 + 4 H+ + 4 e- + 2 AsO4-3 - 2 H2O + log_k -51.48 + -analytic -51.48E+0 00E+0 00E+0 00E+0 00E+0 Ni3(AsO4)2:8H2O(s) -Ni3(AsO4)2:8H2O = +3.000Ni+2 +2.000AsO4-3 +8.000H2O - log_k -28.10 #05GAM/BUG - delta_h -48.956 #kJ/mol +Ni3(AsO4)2:8H2O = 3 Ni+2 + 2 AsO4-3 + 8 H2O + log_k -28.1 #05GAM/BUG + delta_h -48.956 #kJ/mol # Enthalpy of formation: -4179.000 kJ/mol 05GAM/BUG - -analytic -36.67672E+0 00.00000E+0 25.57150E+2 00.00000E+0 00.00000E+0 + -analytic -36.67672E+0 00E+0 25.5715E+2 00E+0 00E+0 Ni3(PO4)2(cr) -Ni3(PO4)2 = +3.000Ni+2 -4.000H+ +2.000H2(PO4)- - log_k +10.25 - delta_h -188.236 #kJ/mol +Ni3(PO4)2 = 3 Ni+2 - 4 H+ + 2 H2(PO4)- + log_k 10.25 + delta_h -188.236 #kJ/mol # Enthalpy of formation: -2582.000 kJ/mol 89BAE/McK - -analytic -22.72753E+0 00.00000E+0 98.32251E+2 00.00000E+0 00.00000E+0 + -analytic -22.72753E+0 00E+0 98.32251E+2 00E+0 00E+0 Ni3O4(s) -Ni3O4 = +3.000Ni+2 -8.000H+ -2.000e- +4.000H2O - log_k +65.50 - delta_h -489.045 #kJ/mol -# Enthalpy of formation: -819.308 kJ/mol - -analytic -20.17701E+0 00.00000E+0 25.54460E+3 00.00000E+0 00.00000E+0 +Ni3O4 = 3 Ni+2 - 8 H+ - 2 e- + 4 H2O + log_k 65.5 + delta_h -489.045 #kJ/mol +# Enthalpy of formation: -819.308 kJ/mol + -analytic -20.17701E+0 00E+0 25.5446E+3 00E+0 00E+0 Ni5As2(cr) -Ni5As2 = +5.000Ni+2 +16.000H+ +20.000e- +2.000AsO4-3 -8.000H2O - log_k -106.73 - delta_h +479.960 #kJ/mol +Ni5As2 = 5 Ni+2 + 16 H+ + 20 e- + 2 AsO4-3 - 8 H2O + log_k -106.73 + delta_h 479.96 #kJ/mol # Enthalpy of formation: -244.660 kJ/mol 05GAM/BUG - -analytic -22.64462E+0 00.00000E+0 -25.07006E+3 00.00000E+0 00.00000E+0 + -analytic -22.64462E+0 00E+0 -25.07006E+3 00E+0 00E+0 NiAs(cr) -NiAs = +1.000Ni+2 +8.000H+ +7.000e- +1.000AsO4-3 -4.000H2O - log_k -56.24 - delta_h +270.988 #kJ/mol +NiAs = Ni+2 + 8 H+ + 7 e- + AsO4-3 - 4 H2O + log_k -56.24 + delta_h 270.988 #kJ/mol # Enthalpy of formation: -70.820 kJ/mol 05GAM/BUG - -analytic -87.64940E-1 00.00000E+0 -14.15469E+3 00.00000E+0 00.00000E+0 + -analytic -87.6494E-1 00E+0 -14.15469E+3 00E+0 00E+0 NiBr2(s) -NiBr2 = +1.000Ni+2 +2.000Br- - log_k +10.17 - delta_h -84.332 #kJ/mol +NiBr2 = Ni+2 + 2 Br- + log_k 10.17 + delta_h -84.332 #kJ/mol # Enthalpy of formation: -213.500 kJ/mol 05GAM/BUG - -analytic -46.04332E-1 00.00000E+0 44.04967E+2 00.00000E+0 00.00000E+0 + -analytic -46.04332E-1 00E+0 44.04967E+2 00E+0 00E+0 NiCl2(s) -NiCl2 = +1.000Ni+2 +2.000Cl- - log_k +8.67 - delta_h -84.272 #kJ/mol +NiCl2 = Ni+2 + 2 Cl- + log_k 8.67 + delta_h -84.272 #kJ/mol # Enthalpy of formation: -304.900 kJ/mol 05GAM/BUG - -analytic -60.93821E-1 00.00000E+0 44.01833E+2 00.00000E+0 00.00000E+0 + -analytic -60.93821E-1 00E+0 44.01833E+2 00E+0 00E+0 NiCl2:2H2O(s) -NiCl2:2H2O = +1.000Ni+2 +2.000Cl- +2.000H2O - log_k +4.92 - delta_h -47.458 #kJ/mol -# Enthalpy of formation: -913.372 kJ/mol - -analytic -33.94285E-1 00.00000E+0 24.78904E+2 00.00000E+0 00.00000E+0 +NiCl2:2H2O = Ni+2 + 2 Cl- + 2 H2O + log_k 4.92 + delta_h -47.458 #kJ/mol +# Enthalpy of formation: -913.372 kJ/mol + -analytic -33.94285E-1 00E+0 24.78904E+2 00E+0 00E+0 NiCl2:4H2O(s) -NiCl2:4H2O = +1.000Ni+2 +2.000Cl- +4.000H2O - log_k +3.82 - delta_h -18.444 #kJ/mol 05GAM/BUG -# Enthalpy of formation: -1514.048 kJ/mol - -analytic 58.87499E-2 00.00000E+0 96.33972E+1 00.00000E+0 00.00000E+0 +NiCl2:4H2O = Ni+2 + 2 Cl- + 4 H2O + log_k 3.82 + delta_h -18.444 #kJ/mol 05GAM/BUG +# Enthalpy of formation: -1514.048 kJ/mol + -analytic 58.87499E-2 00E+0 96.33972E+1 00E+0 00E+0 NiCl2:6H2O(s) -NiCl2:6H2O = +1.000Ni+2 +2.000Cl- +6.000H2O - log_k +3.04 - delta_h +0.548 #kJ/mol +NiCl2:6H2O = Ni+2 + 2 Cl- + 6 H2O + log_k 3.04 + delta_h 0.548 #kJ/mol # Enthalpy of formation: -2104.700 kJ/mol 05GAM/BUG - -analytic 31.36005E-1 00.00000E+0 -28.62403E+0 00.00000E+0 00.00000E+0 + -analytic 31.36005E-1 00E+0 -28.62403E+0 00E+0 00E+0 NiF2(s) -NiF2 = +1.000Ni+2 +2.000F- - log_k -0.18 - delta_h -68.412 #kJ/mol +NiF2 = Ni+2 + 2 F- + log_k -0.18 + delta_h -68.412 #kJ/mol # Enthalpy of formation: -657.300 kJ/mol 05GAM/BUG - -analytic -12.16527E+0 00.00000E+0 35.73408E+2 00.00000E+0 00.00000E+0 + -analytic -12.16527E+0 00E+0 35.73408E+2 00E+0 00E+0 NiI2(s) -NiI2 = +1.000Ni+2 +2.000I- - log_k +9.61 - delta_h -72.152 #kJ/mol +NiI2 = Ni+2 + 2 I- + log_k 9.61 + delta_h -72.152 #kJ/mol # Enthalpy of formation: -96.420 kJ/mol 05GAM/BUG - -analytic -30.30488E-1 00.00000E+0 37.68761E+2 00.00000E+0 00.00000E+0 + -analytic -30.30488E-1 00E+0 37.68761E+2 00E+0 00E+0 NiSe2(cr) -NiSe2 = +1.000Ni+2 -2.000H+ -2.000e- +2.000HSe- - log_k -26.90 - delta_h +89.088 #kJ/mol +NiSe2 = Ni+2 - 2 H+ - 2 e- + 2 HSe- + log_k -26.9 + delta_h 89.088 #kJ/mol # Enthalpy of formation: -115.500 kJ/mol 05OLI/NOL - -analytic -11.29245E+0 00.00000E+0 -46.53390E+2 00.00000E+0 00.00000E+0 + -analytic -11.29245E+0 00E+0 -46.5339E+2 00E+0 00E+0 Nontronite_Nau-2 -Ca0.247K0.02(Si3.458Al0.542)(Fe1.688Al0.276Mg0.068)O10(OH)2 = +0.247Ca+2 +0.068Mg+2 +0.020K+ +1.688Fe+3 +0.818Al+3 -8.168H+ +3.458H4(SiO4) -1.832H2O - log_k +1.30 - delta_h -189.304 #kJ/mol +Ca0.247K0.02(Si3.458Al0.542)(Fe1.688Al0.276Mg0.068)O10(OH)2 = 0.247 Ca+2 + 0.068 Mg+2 + 0.02 K+ + 1.688 Fe+3 + 0.818 Al+3 - 8.168 H+ + 3.458 H4(SiO4) - 1.832 H2O + log_k 1.3 + delta_h -189.304 #kJ/mol # Enthalpy of formation: -5035.690 kJ/mol 13GAI/BLA - -analytic -31.86464E+0 00.00000E+0 98.88037E+2 00.00000E+0 00.00000E+0 - -Vm 136.380 + -analytic -31.86464E+0 00E+0 98.88037E+2 00E+0 00E+0 + -Vm 136.38 Nontronite-Ca -Ca0.17Fe1.67Al0.67Si3.66O10(OH)2 = +0.170Ca+2 +1.670Fe+3 +0.670Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O - log_k -2.86 - delta_h -147.690 #kJ/mol +Ca0.17Fe1.67Al0.67Si3.66O10(OH)2 = 0.17 Ca+2 + 1.67 Fe+3 + 0.67 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O + log_k -2.86 + delta_h -147.69 #kJ/mol # Enthalpy of formation: -4982.320 kJ/mol 15BLA/VIE - -analytic -28.73418E+0 00.00000E+0 77.14386E+2 00.00000E+0 00.00000E+0 - -Vm 133.740 + -analytic -28.73418E+0 00E+0 77.14386E+2 00E+0 00E+0 + -Vm 133.74 Nontronite-K -K0.34Fe1.67Al0.67Si3.66O10(OH)2 = +0.340K+ +1.670Fe+3 +0.670Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O - log_k -4.03 - delta_h -129.158 #kJ/mol +K0.34Fe1.67Al0.67Si3.66O10(OH)2 = 0.34 K+ + 1.67 Fe+3 + 0.67 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O + log_k -4.03 + delta_h -129.158 #kJ/mol # Enthalpy of formation: -4994.270 kJ/mol 15BLA/VIE - -analytic -26.65751E+0 00.00000E+0 67.46392E+2 00.00000E+0 00.00000E+0 - -Vm 132.850 + -analytic -26.65751E+0 00E+0 67.46392E+2 00E+0 00E+0 + -Vm 132.85 Nontronite-Mg -Mg0.17Fe1.67Al0.67Si3.66O10(OH)2 = +0.170Mg+2 +1.670Fe+3 +0.670Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O - log_k -3.41 - delta_h -148.870 #kJ/mol +Mg0.17Fe1.67Al0.67Si3.66O10(OH)2 = 0.17 Mg+2 + 1.67 Fe+3 + 0.67 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O + log_k -3.41 + delta_h -148.87 #kJ/mol # Enthalpy of formation: -4968.220 kJ/mol 15BLA/VIE - -analytic -29.49090E+0 00.00000E+0 77.76022E+2 00.00000E+0 00.00000E+0 - -Vm 129.740 + -analytic -29.4909E+0 00E+0 77.76022E+2 00E+0 00E+0 + -Vm 129.74 Nontronite-Na -Na0.34Fe1.67Al0.67Si3.66O10(OH)2 = +0.340Na+ +1.670Fe+3 +0.670Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O - log_k -3.53 - delta_h -137.776 #kJ/mol +Na0.34Fe1.67Al0.67Si3.66O10(OH)2 = 0.34 Na+ + 1.67 Fe+3 + 0.67 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O + log_k -3.53 + delta_h -137.776 #kJ/mol # Enthalpy of formation: -4981.640 kJ/mol 15BLA/VIE - -analytic -27.66732E+0 00.00000E+0 71.96542E+2 00.00000E+0 00.00000E+0 - -Vm 132.120 + -analytic -27.66732E+0 00E+0 71.96542E+2 00E+0 00E+0 + -Vm 132.12 Np(cr) -Np = +1.000Np+3 +3.000e- - log_k +89.85 - delta_h -527.184 #kJ/mol +Np = Np+3 + 3 e- + log_k 89.85 + delta_h -527.184 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 01LEM/FUG - -analytic -25.08672E-1 00.00000E+0 27.53674E+3 00.00000E+0 00.00000E+0 + -analytic -25.08672E-1 00E+0 27.53674E+3 00E+0 00E+0 Np(HPO4)2(s) -Np(HPO4)2 = +1.000Np+4 -2.000H+ +2.000H2(PO4)- - log_k -16.06 #Estimated by correlation with An(III) in function of ionic radii - -analytic -16.06000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Np(HPO4)2 = Np+4 - 2 H+ + 2 H2(PO4)- + log_k -16.06 #Estimated by correlation with An(III) in function of ionic radii + -analytic -16.06E+0 00E+0 00E+0 00E+0 00E+0 Np(OH)3(s) -Np(OH)3 = +1.000Np+3 -3.000H+ +3.000H2O - log_k +18.00 #80ALL/KIP - -analytic 18.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Np(OH)3 = Np+3 - 3 H+ + 3 H2O + log_k 18 #80ALL/KIP + -analytic 18E+0 00E+0 00E+0 00E+0 00E+0 Np2O5(cr) -Np2O5 = +2.000NpO2+ -2.000H+ +1.000H2O - log_k +3.07 - delta_h -79.492 #kJ/mol +Np2O5 = 2 NpO2+ - 2 H+ + H2O + log_k 3.07 + delta_h -79.492 #kJ/mol # Enthalpy of formation: -2162.700 kJ/mol 01LEM/FUG - -analytic -10.85640E+0 00.00000E+0 41.52156E+2 00.00000E+0 00.00000E+0 + -analytic -10.8564E+0 00E+0 41.52156E+2 00E+0 00E+0 NpCO3OH(s) -Np(CO3)(OH) = +1.000Np+3 -1.000H+ +1.000CO3-2 +1.000H2O - log_k -6.35 #Estimated using the data for AmCO3OH(s) and the trend versus r identified for AnCO3OH·0.5H2O(s)(orthorhombic). - -analytic -63.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Np(CO3)(OH) = Np+3 - H+ + CO3-2 + H2O + log_k -6.35 #Estimated using the data for AmCO3OH(s) and the trend versus r identified for AnCO3OH·0.5H2O(s)(orthorhombic). + -analytic -63.5E-1 00E+0 00E+0 00E+0 00E+0 NpO2(cr) -NpO2 = +1.000Np+4 -4.000H+ +2.000H2O - log_k -9.75 - delta_h -53.682 #kJ/mol +NpO2 = Np+4 - 4 H+ + 2 H2O + log_k -9.75 + delta_h -53.682 #kJ/mol # Enthalpy of formation: -1074.000 kJ/mol 01LEM/FUG - -analytic -19.15468E+0 00.00000E+0 28.04006E+2 00.00000E+0 00.00000E+0 + -analytic -19.15468E+0 00E+0 28.04006E+2 00E+0 00E+0 NpO2(OH)2:H2O(cr) -NpO2(OH)2:H2O = +1.000NpO2+2 -2.000H+ +3.000H2O - log_k +5.47 #20GRE/GAO - -analytic 54.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +NpO2(OH)2:H2O = NpO2+2 - 2 H+ + 3 H2O + log_k 5.47 #20GRE/GAO + -analytic 54.7E-1 00E+0 00E+0 00E+0 00E+0 NpO2:2H2O(am) -NpO2:2H2O = +1.000Np+4 -4.000H+ +4.000H2O - log_k -0.70 #03GUI/FAN - delta_h -81.154 #kJ/mol -# Enthalpy of formation: -1618.186 kJ/mol - -analytic -14.91757E+0 00.00000E+0 42.38969E+2 00.00000E+0 00.00000E+0 +NpO2:2H2O = Np+4 - 4 H+ + 4 H2O + log_k -0.7 #03GUI/FAN + delta_h -81.154 #kJ/mol +# Enthalpy of formation: -1618.186 kJ/mol + -analytic -14.91757E+0 00E+0 42.38969E+2 00E+0 00E+0 NpO2CO3(cr) -NpO2CO3 = +1.000NpO2+2 +1.000CO3-2 - log_k -14.83 #20GRE/GAO - -analytic -14.83000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +NpO2CO3 = NpO2+2 + CO3-2 + log_k -14.83 #20GRE/GAO + -analytic -14.83E+0 00E+0 00E+0 00E+0 00E+0 NpO2OH(am) -NpO2OH = +1.000NpO2+ -1.000H+ +1.000H2O - log_k +5.30 #01LEM/FUG - delta_h -41.111 #kJ/mol +NpO2OH = NpO2+ - H+ + H2O + log_k 5.3 #01LEM/FUG + delta_h -41.111 #kJ/mol # Enthalpy of formation: -1222.900 kJ/mol 01LEM/FUG - -analytic -19.02338E-1 00.00000E+0 21.47377E+2 00.00000E+0 00.00000E+0 + -analytic -19.02338E-1 00E+0 21.47377E+2 00E+0 00E+0 Okenite -CaSi2O5:2H2O = +1.000Ca+2 -2.000H+ +2.000H4(SiO4) -1.000H2O - log_k +9.18 - delta_h -44.388 #kJ/mol +CaSi2O5:2H2O = Ca+2 - 2 H+ + 2 H4(SiO4) - H2O + log_k 9.18 + delta_h -44.388 #kJ/mol # Enthalpy of formation: -3135.170 kJ/mol 10BLA/BOU1 - -analytic 14.03556E-1 00.00000E+0 23.18547E+2 00.00000E+0 00.00000E+0 - -Vm 94.770 + -analytic 14.03556E-1 00E+0 23.18547E+2 00E+0 00E+0 + -Vm 94.77 Olivine -Ni2(SiO4) = +2.000Ni+2 -4.000H+ +1.000H4(SiO4) - log_k +19.68 - delta_h -175.218 #kJ/mol +Ni2(SiO4) = 2 Ni+2 - 4 H+ + H4(SiO4) + log_k 19.68 + delta_h -175.218 #kJ/mol # Enthalpy of formation: -1396.000 kJ/mol 05GAM/BUG - -analytic -11.01688E+0 00.00000E+0 91.52274E+2 00.00000E+0 00.00000E+0 + -analytic -11.01688E+0 00E+0 91.52274E+2 00E+0 00E+0 Orpiment -As2S3 = +13.000H+ +4.000e- +3.000HS- +2.000AsO4-3 -8.000H2O - log_k -127.46 - delta_h +552.680 #kJ/mol -# Enthalpy of formation: -91.223 kJ/mol - -analytic -30.63462E+0 00.00000E+0 -28.86849E+3 00.00000E+0 00.00000E+0 +As2S3 = 13 H+ + 4 e- + 3 HS- + 2 AsO4-3 - 8 H2O + log_k -127.46 + delta_h 552.68 #kJ/mol +# Enthalpy of formation: -91.223 kJ/mol + -analytic -30.63462E+0 00E+0 -28.86849E+3 00E+0 00E+0 P(cr) -P = +6.000H+ +5.000e- +1.000H2(PO4)- -4.000H2O - log_k +33.04 - delta_h -159.280 #kJ/mol +P = 6 H+ + 5 e- + H2(PO4)- - 4 H2O + log_k 33.04 + delta_h -159.28 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 89COX/WAG - -analytic 51.35342E-1 00.00000E+0 83.19774E+2 00.00000E+0 00.00000E+0 + -analytic 51.35342E-1 00E+0 83.19774E+2 00E+0 00E+0 Pa(cr) -Pa = +4.000e- +1.000Pa+4 - log_k +98.75 - delta_h -620.000 #kJ/mol +Pa = 4 e- + Pa+4 + log_k 98.75 + delta_h -620 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 85BAR/PAR - -analytic -98.69337E-1 00.00000E+0 32.38486E+3 00.00000E+0 00.00000E+0 + -analytic -98.69337E-1 00E+0 32.38486E+3 00E+0 00E+0 Pa2O5(s) -Pa2O5 = -2.000H+ +2.000PaO2+ +1.000H2O - log_k -4.00 #76BAE/MES; Uncertainty to include available data. - -analytic -40.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Pa2O5 = -2 H+ + 2 PaO2+ + H2O + log_k -4 #76BAE/MES; Uncertainty to include available data. + -analytic -40E-1 00E+0 00E+0 00E+0 00E+0 PaO2(s) -PaO2 = -4.000H+ +1.000Pa+4 +2.000H2O - log_k +0.60 #76BAE/MES - -analytic 60.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +PaO2 = -4 H+ + Pa+4 + 2 H2O + log_k 0.6 #76BAE/MES + -analytic 60E-2 00E+0 00E+0 00E+0 00E+0 Paragonite -NaAl3Si3O10(OH)2 = +1.000Na+ +3.000Al+3 -10.000H+ +3.000H4(SiO4) - log_k +16.79 - delta_h -301.622 #kJ/mol +NaAl3Si3O10(OH)2 = Na+ + 3 Al+3 - 10 H+ + 3 H4(SiO4) + log_k 16.79 + delta_h -301.622 #kJ/mol # Enthalpy of formation: -5937.500 kJ/mol 96ROU/HOV - -analytic -36.05191E+0 00.00000E+0 15.75481E+3 00.00000E+0 00.00000E+0 - -Vm 132.100 + -analytic -36.05191E+0 00E+0 15.75481E+3 00E+0 00E+0 + -Vm 132.1 Paralaurionite -PbCl(OH) = +1.000Pb+2 -1.000H+ +1.000Cl- +1.000H2O - log_k +0.62 #99LOT/OCH - -analytic 62.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +PbCl(OH) = Pb+2 - H+ + Cl- + H2O + log_k 0.62 #99LOT/OCH + -analytic 62E-2 00E+0 00E+0 00E+0 00E+0 Pb(cr) -Pb = +1.000Pb+2 +2.000e- - log_k +4.25 - delta_h +0.920 #kJ/mol +Pb = Pb+2 + 2 e- + log_k 4.25 + delta_h 0.92 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 89COX/WAG - -analytic 44.11177E-1 00.00000E+0 -48.05495E+0 00.00000E+0 00.00000E+0 + -analytic 44.11177E-1 00E+0 -48.05495E+0 00E+0 00E+0 Pb(H2PO4)2(cr) -Pb(H2PO4)2 = +1.000Pb+2 +2.000H2(PO4)- - log_k -9.84 #74NRI - -analytic -98.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Pb(H2PO4)2 = Pb+2 + 2 H2(PO4)- + log_k -9.84 #74NRI + -analytic -98.4E-1 00E+0 00E+0 00E+0 00E+0 Pb(HPO4)(s) -Pb(HPO4) = +1.000Pb+2 -1.000H+ +1.000H2(PO4)- - log_k -4.25 #74NRI - delta_h +16.436 #kJ/mol -# Enthalpy of formation: -1318.115 kJ/mol - -analytic -13.70536E-1 00.00000E+0 -85.85121E+1 00.00000E+0 00.00000E+0 +Pb(HPO4) = Pb+2 - H+ + H2(PO4)- + log_k -4.25 #74NRI + delta_h 16.436 #kJ/mol +# Enthalpy of formation: -1318.115 kJ/mol + -analytic -13.70536E-1 00E+0 -85.85121E+1 00E+0 00E+0 Pb(OH)2(s) -Pb(OH)2 = +1.000Pb+2 -2.000H+ +2.000H2O - log_k +13.51 - delta_h -56.140 #kJ/mol +Pb(OH)2 = Pb+2 - 2 H+ + 2 H2O + log_k 13.51 + delta_h -56.14 #kJ/mol # Enthalpy of formation: -514.600 kJ/mol 52LAT; Uncertainty to cover available data. - -analytic 36.74694E-1 00.00000E+0 29.32396E+2 00.00000E+0 00.00000E+0 + -analytic 36.74694E-1 00E+0 29.32396E+2 00E+0 00E+0 Pb(Ox)(cr) -Pb(Ox) = +1.000Pb+2 +1.000Ox-2 - log_k -11.13 #13XIO/KIR - -analytic -11.13000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Pb(Ox) = Pb+2 + Ox-2 + log_k -11.13 #13XIO/KIR + -analytic -11.13E+0 00E+0 00E+0 00E+0 00E+0 Pb(SeO3)(s) -Pb(SeO3) = +1.000Pb+2 +1.000SeO3-2 - log_k -12.50 #05OLI/NOL - delta_h +25.840 #kJ/mol +Pb(SeO3) = Pb+2 + SeO3-2 + log_k -12.5 #05OLI/NOL + delta_h 25.84 #kJ/mol # Enthalpy of formation: -532.080 kJ/mol 05OLI/NOL - -analytic -79.73026E-1 00.00000E+0 -13.49717E+2 00.00000E+0 00.00000E+0 + -analytic -79.73026E-1 00E+0 -13.49717E+2 00E+0 00E+0 Pb(SeO4)(s) -Pb(SeO4) = +1.000Pb+2 +1.000SeO4-2 - log_k -6.90 #05OLI/NOL - delta_h +4.720 #kJ/mol 05OLI/NOL -# Enthalpy of formation: -607.300 kJ/mol - -analytic -60.73091E-1 00.00000E+0 -24.65428E+1 00.00000E+0 00.00000E+0 +Pb(SeO4) = Pb+2 + SeO4-2 + log_k -6.9 #05OLI/NOL + delta_h 4.72 #kJ/mol 05OLI/NOL +# Enthalpy of formation: -607.300 kJ/mol + -analytic -60.73091E-1 00E+0 -24.65428E+1 00E+0 00E+0 Pb2(SiO4)(s) -Pb2(SiO4) = +2.000Pb+2 -4.000H+ +1.000H4(SiO4) - log_k +15.89 - delta_h -81.474 #kJ/mol +Pb2(SiO4) = 2 Pb+2 - 4 H+ + H4(SiO4) + log_k 15.89 + delta_h -81.474 #kJ/mol # Enthalpy of formation: -1377.880 kJ/mol 98CHA - -analytic 16.16368E-1 00.00000E+0 42.55683E+2 00.00000E+0 00.00000E+0 + -analytic 16.16368E-1 00E+0 42.55683E+2 00E+0 00E+0 Pb3(AsO4)2(s) -Pb3(AsO4)2 = +3.000Pb+2 +2.000AsO4-3 - log_k -35.40 #74NAU/RYZ - -analytic -35.40000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Pb3(AsO4)2 = 3 Pb+2 + 2 AsO4-3 + log_k -35.4 #74NAU/RYZ + -analytic -35.4E+0 00E+0 00E+0 00E+0 00E+0 Pb3(PO4)2(s) -Pb3(PO4)2 = +3.000Pb+2 -4.000H+ +2.000H2(PO4)- - log_k -5.26 #74NRI - delta_h -3.548 #kJ/mol -# Enthalpy of formation: -2598.892 kJ/mol - -analytic -58.81583E-1 00.00000E+0 18.53249E+1 00.00000E+0 00.00000E+0 +Pb3(PO4)2 = 3 Pb+2 - 4 H+ + 2 H2(PO4)- + log_k -5.26 #74NRI + delta_h -3.548 #kJ/mol +# Enthalpy of formation: -2598.892 kJ/mol + -analytic -58.81583E-1 00E+0 18.53249E+1 00E+0 00E+0 Pb4O(PO4)2(cr) -Pb4O(PO4)2 = +4.000Pb+2 -6.000H+ +2.000H2(PO4)- +1.000H2O - log_k +2.24 #74NRI - -analytic 22.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Pb4O(PO4)2 = 4 Pb+2 - 6 H+ + 2 H2(PO4)- + H2O + log_k 2.24 #74NRI + -analytic 22.4E-1 00E+0 00E+0 00E+0 00E+0 PbB2O4(s) -PbB2O4 = +1.000Pb+2 +2.000B(OH)4- -4.000H2O - log_k -10.87 #91BAL/NOR - delta_h +2.761 #kJ/mol 91BAL/NOR -# Enthalpy of formation: -1548.753 kJ/mol - -analytic -10.38629E+0 00.00000E+0 -14.42171E+1 00.00000E+0 00.00000E+0 +PbB2O4 = Pb+2 + 2 B(OH)4- - 4 H2O + log_k -10.87 #91BAL/NOR + delta_h 2.761 #kJ/mol 91BAL/NOR +# Enthalpy of formation: -1548.753 kJ/mol + -analytic -10.38629E+0 00E+0 -14.42171E+1 00E+0 00E+0 PbF2(s) -PbF2 = +1.000Pb+2 +2.000F- - log_k -7.52 #99LOT/OCH - delta_h +6.530 #kJ/mol -# Enthalpy of formation: -676.309 kJ/mol - -analytic -63.75993E-1 00.00000E+0 -34.10857E+1 00.00000E+0 00.00000E+0 +PbF2 = Pb+2 + 2 F- + log_k -7.52 #99LOT/OCH + delta_h 6.53 #kJ/mol +# Enthalpy of formation: -676.309 kJ/mol + -analytic -63.75993E-1 00E+0 -34.10857E+1 00E+0 00E+0 PbI2(cr) -PbI2 = +1.000Pb+2 +2.000I- - log_k -8.05 - delta_h +62.816 #kJ/mol -# Enthalpy of formation: -175.456 kJ/mol - -analytic 29.54891E-1 00.00000E+0 -32.81108E+2 00.00000E+0 00.00000E+0 +PbI2 = Pb+2 + 2 I- + log_k -8.05 + delta_h 62.816 #kJ/mol +# Enthalpy of formation: -175.456 kJ/mol + -analytic 29.54891E-1 00E+0 -32.81108E+2 00E+0 00E+0 PbMoO4(s) -PbMoO4 = +1.000Pb+2 +1.000MoO4-2 - log_k -15.80 - delta_h +55.795 #kJ/mol -# Enthalpy of formation: -1051.875 kJ/mol - -analytic -60.25136E-1 00.00000E+0 -29.14376E+2 00.00000E+0 00.00000E+0 +PbMoO4 = Pb+2 + MoO4-2 + log_k -15.8 + delta_h 55.795 #kJ/mol +# Enthalpy of formation: -1051.875 kJ/mol + -analytic -60.25136E-1 00E+0 -29.14376E+2 00E+0 00E+0 PbSiO3(Glass) -PbSiO3 = +1.000Pb+2 -2.000H+ +1.000H4(SiO4) -1.000H2O - log_k +6.60 - delta_h -36.814 #kJ/mol +PbSiO3 = Pb+2 - 2 H+ + H4(SiO4) - H2O + log_k 6.6 + delta_h -36.814 #kJ/mol # Enthalpy of formation: -1137.630 kJ/mol 74NAU/RYZ - -analytic 15.04641E-2 00.00000E+0 19.22929E+2 00.00000E+0 00.00000E+0 + -analytic 15.04641E-2 00E+0 19.22929E+2 00E+0 00E+0 Pd(cr) -Pd = +1.000Pd+2 +2.000e- - log_k -33.03 - delta_h +189.889 #kJ/mol +Pd = Pd+2 + 2 e- + log_k -33.03 + delta_h 189.889 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 79ROB/HEM in 98SAS/SHO - -analytic 23.71248E-2 00.00000E+0 -99.18593E+2 00.00000E+0 00.00000E+0 + -analytic 23.71248E-2 00E+0 -99.18593E+2 00E+0 00E+0 Pd(OH)2(am) -Pd(OH)2 = -2.000H+ +1.000Pd+2 +2.000H2O - log_k -3.58 #12RAI/YUI - delta_h +13.229 #kJ/mol +Pd(OH)2 = -2 H+ + Pd+2 + 2 H2O + log_k -3.58 #12RAI/YUI + delta_h 13.229 #kJ/mol # Enthalpy of formation: -395.000 kJ/mol 82WAG/EVA - -analytic -12.62379E-1 00.00000E+0 -69.09988E+1 00.00000E+0 00.00000E+0 + -analytic -12.62379E-1 00E+0 -69.09988E+1 00E+0 00E+0 PdBr2(cr) -PdBr2 = +1.000Pd+2 +2.000Br- - log_k -13.31 #89BAE/McK - delta_h +51.269 #kJ/mol +PdBr2 = Pd+2 + 2 Br- + log_k -13.31 #89BAE/McK + delta_h 51.269 #kJ/mol # Enthalpy of formation: -104.200 kJ/mol 89BAE/McK - -analytic -43.28057E-1 00.00000E+0 -26.77966E+2 00.00000E+0 00.00000E+0 + -analytic -43.28057E-1 00E+0 -26.77966E+2 00E+0 00E+0 PdCl2(cr) -PdCl2 = +1.000Pd+2 +2.000Cl- - log_k -9.20 - delta_h +54.429 #kJ/mol +PdCl2 = Pd+2 + 2 Cl- + log_k -9.2 + delta_h 54.429 #kJ/mol # Enthalpy of formation: -198.700 kJ/mol 82WAG/EVA - -analytic 33.55515E-2 00.00000E+0 -28.43025E+2 00.00000E+0 00.00000E+0 + -analytic 33.55515E-2 00E+0 -28.43025E+2 00E+0 00E+0 PdI2(cr) -PdI2 = +1.000Pd+2 +2.000I- - log_k -25.87 - delta_h +139.929 #kJ/mol +PdI2 = Pd+2 + 2 I- + log_k -25.87 + delta_h 139.929 #kJ/mol # Enthalpy of formation: -63.600 kJ/mol 89BAE/McK - -analytic -13.55492E-1 00.00000E+0 -73.09001E+2 00.00000E+0 00.00000E+0 + -analytic -13.55492E-1 00E+0 -73.09001E+2 00E+0 00E+0 PdO(s) -PdO = -2.000H+ +1.000Pd+2 +1.000H2O - log_k -6.02 - delta_h -10.541 #kJ/mol +PdO = -2 H+ + Pd+2 + H2O + log_k -6.02 + delta_h -10.541 #kJ/mol # Enthalpy of formation: -85.400 kJ/mol 82WAG/EVA - -analytic -78.66704E-1 00.00000E+0 55.05948E+1 00.00000E+0 00.00000E+0 + -analytic -78.66704E-1 00E+0 55.05948E+1 00E+0 00E+0 PdS(s) -PdS = -1.000H+ +1.000Pd+2 +1.000HS- - log_k -46.86 - delta_h +244.299 #kJ/mol +PdS = - H+ + Pd+2 + HS- + log_k -46.86 + delta_h 244.299 #kJ/mol # Enthalpy of formation: -70.710 kJ/mol 74MIL - -analytic -40.60652E-1 00.00000E+0 -12.76063E+3 00.00000E+0 00.00000E+0 + -analytic -40.60652E-1 00E+0 -12.76063E+3 00E+0 00E+0 PdSe(s) -PdSe = -1.000H+ +1.000Pd+2 +1.000HSe- - log_k -49.11 - delta_h +254.469 #kJ/mol +PdSe = - H+ + Pd+2 + HSe- + log_k -49.11 + delta_h 254.469 #kJ/mol # Enthalpy of formation: -50.280 kJ/mol 74MIL - -analytic -45.28945E-1 00.00000E+0 -13.29184E+3 00.00000E+0 00.00000E+0 + -analytic -45.28945E-1 00E+0 -13.29184E+3 00E+0 00E+0 Pentahydrite -MgSO4:5H2O = +1.000Mg+2 +1.000SO4-2 +5.000H2O - log_k -1.28 #80HAR/WEA - delta_h -14.187 #kJ/mol -# Enthalpy of formation: -2791.300 kJ/mol - -analytic -37.65456E-1 00.00000E+0 74.10386E+1 00.00000E+0 00.00000E+0 +MgSO4:5H2O = Mg+2 + SO4-2 + 5 H2O + log_k -1.28 #80HAR/WEA + delta_h -14.187 #kJ/mol +# Enthalpy of formation: -2791.300 kJ/mol + -analytic -37.65456E-1 00E+0 74.10386E+1 00E+0 00E+0 Periclase -MgO = +1.000Mg+2 -2.000H+ +1.000H2O - log_k +21.58 - delta_h -151.230 #kJ/mol +MgO = Mg+2 - 2 H+ + H2O + log_k 21.58 + delta_h -151.23 #kJ/mol # Enthalpy of formation: -601.600 kJ/mol 89COX/WAG - -analytic -49.14359E-1 00.00000E+0 78.99293E+2 00.00000E+0 00.00000E+0 - -Vm 11.250 + -analytic -49.14359E-1 00E+0 78.99293E+2 00E+0 00E+0 + -Vm 11.25 Phillipsite_Ca -Ca0.5AlSi3O8:3H2O = +0.500Ca+2 +1.000Al+3 -4.000H+ +3.000H4(SiO4) -1.000H2O - log_k +2.32 #09BLA - delta_h -83.633 #kJ/mol -# Enthalpy of formation: -4824.020 kJ/mol - -analytic -12.33187E+0 00.00000E+0 43.68456E+2 00.00000E+0 00.00000E+0 - -Vm 151.150 +Ca0.5AlSi3O8:3H2O = 0.5 Ca+2 + Al+3 - 4 H+ + 3 H4(SiO4) - H2O + log_k 2.32 #09BLA + delta_h -83.633 #kJ/mol +# Enthalpy of formation: -4824.020 kJ/mol + -analytic -12.33187E+0 00E+0 43.68456E+2 00E+0 00E+0 + -Vm 151.15 Phillipsite_K -KAlSi3O8:3H2O = +1.000K+ +1.000Al+3 -4.000H+ +3.000H4(SiO4) -1.000H2O - log_k +0.04 #09BLA - delta_h -46.436 #kJ/mol -# Enthalpy of formation: -4841.858 kJ/mol - -analytic -80.95238E-1 00.00000E+0 24.25521E+2 00.00000E+0 00.00000E+0 - -Vm 148.970 +KAlSi3O8:3H2O = K+ + Al+3 - 4 H+ + 3 H4(SiO4) - H2O + log_k 0.04 #09BLA + delta_h -46.436 #kJ/mol +# Enthalpy of formation: -4841.858 kJ/mol + -analytic -80.95238E-1 00E+0 24.25521E+2 00E+0 00E+0 + -Vm 148.97 Phillipsite_Na -NaAlSi3O8:3H2O = +1.000Na+ +1.000Al+3 -4.000H+ +3.000H4(SiO4) -1.000H2O - log_k +1.45 #09BLA - delta_h -64.833 #kJ/mol -# Enthalpy of formation: -4811.661 kJ/mol - -analytic -99.08254E-1 00.00000E+0 33.86463E+2 00.00000E+0 00.00000E+0 - -Vm 149.690 +NaAlSi3O8:3H2O = Na+ + Al+3 - 4 H+ + 3 H4(SiO4) - H2O + log_k 1.45 #09BLA + delta_h -64.833 #kJ/mol +# Enthalpy of formation: -4811.661 kJ/mol + -analytic -99.08254E-1 00E+0 33.86463E+2 00E+0 00E+0 + -Vm 149.69 Phlogopite_K -KMg3Si3AlO10(OH)2 = +3.000Mg+2 +1.000K+ +1.000Al+3 -10.000H+ +3.000H4(SiO4) - log_k +41.08 - delta_h -360.122 #kJ/mol +KMg3Si3AlO10(OH)2 = 3 Mg+2 + K+ + Al+3 - 10 H+ + 3 H4(SiO4) + log_k 41.08 + delta_h -360.122 #kJ/mol # Enthalpy of formation: -6215.000 kJ/mol 92CIR/NAV - -analytic -22.01067E+0 00.00000E+0 18.81048E+3 00.00000E+0 00.00000E+0 - -Vm 149.650 + -analytic -22.01067E+0 00E+0 18.81048E+3 00E+0 00E+0 + -Vm 149.65 Phlogopite_Na -NaMg3AlSi3O10(OH)2 = +3.000Mg+2 +1.000Na+ +1.000Al+3 -10.000H+ +3.000H4(SiO4) - log_k +44.18 - delta_h -391.182 #kJ/mol +NaMg3AlSi3O10(OH)2 = 3 Mg+2 + Na+ + Al+3 - 10 H+ + 3 H4(SiO4) + log_k 44.18 + delta_h -391.182 #kJ/mol # Enthalpy of formation: -6172.140 kJ/mol 98HOL/POW - -analytic -24.35214E+0 00.00000E+0 20.43286E+3 00.00000E+0 00.00000E+0 - -Vm 144.500 + -analytic -24.35214E+0 00E+0 20.43286E+3 00E+0 00E+0 + -Vm 144.5 Phosgenite -Pb2(CO3)Cl2 = +2.000Pb+2 +1.000CO3-2 +2.000Cl- - log_k +19.90 #74NAU/RYZ - delta_h -163.291 #kJ/mol -# Enthalpy of formation: -844.259 kJ/mol - -analytic -87.07355E-1 00.00000E+0 85.29283E+2 00.00000E+0 00.00000E+0 +Pb2(CO3)Cl2 = 2 Pb+2 + CO3-2 + 2 Cl- + log_k 19.9 #74NAU/RYZ + delta_h -163.291 #kJ/mol +# Enthalpy of formation: -844.259 kJ/mol + -analytic -87.07355E-1 00E+0 85.29283E+2 00E+0 00E+0 Picromerite -K2Mg(SO4)2:6H2O = +1.000Mg+2 +2.000K+ +2.000SO4-2 +6.000H2O - log_k -4.33 #84HAR/MOL - delta_h +33.487 #kJ/mol +K2Mg(SO4)2:6H2O = Mg+2 + 2 K+ + 2 SO4-2 + 6 H2O + log_k -4.33 #84HAR/MOL + delta_h 33.487 #kJ/mol # Enthalpy of formation: -4538.427 kJ/mol 74NAU/RYZ - -analytic 15.36671E-1 00.00000E+0 -17.49148E+2 00.00000E+0 00.00000E+0 + -analytic 15.36671E-1 00E+0 -17.49148E+2 00E+0 00E+0 Pirssonite -Na2Ca(CO3)2:2H2O = +1.000Ca+2 +2.000Na+ +2.000CO3-2 +2.000H2O - log_k -8.91 #99KON/KON - delta_h +9.579 #kJ/mol -# Enthalpy of formation: -2955.379 kJ/mol - -analytic -72.31831E-1 00.00000E+0 -50.03460E+1 00.00000E+0 00.00000E+0 +Na2Ca(CO3)2:2H2O = Ca+2 + 2 Na+ + 2 CO3-2 + 2 H2O + log_k -8.91 #99KON/KON + delta_h 9.579 #kJ/mol +# Enthalpy of formation: -2955.379 kJ/mol + -analytic -72.31831E-1 00E+0 -50.0346E+1 00E+0 00E+0 Plattnerite -PbO2 = +1.000Pb+2 -4.000H+ -2.000e- +2.000H2O - log_k +49.60 - delta_h -296.270 #kJ/mol +PbO2 = Pb+2 - 4 H+ - 2 e- + 2 H2O + log_k 49.6 + delta_h -296.27 #kJ/mol # Enthalpy of formation: -274.470 kJ/mol 98CHA - -analytic -23.04276E-1 00.00000E+0 15.47526E+3 00.00000E+0 00.00000E+0 + -analytic -23.04276E-1 00E+0 15.47526E+3 00E+0 00E+0 Plumbogummite -PbAl3(PO4)2(OH)5:H2O = +1.000Pb+2 +3.000Al+3 -9.000H+ +2.000H2(PO4)- +6.000H2O - log_k +13.24 #74NRI - -analytic 13.24000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +PbAl3(PO4)2(OH)5:H2O = Pb+2 + 3 Al+3 - 9 H+ + 2 H2(PO4)- + 6 H2O + log_k 13.24 #74NRI + -analytic 13.24E+0 00E+0 00E+0 00E+0 00E+0 Plumbonacrite -Pb10(CO3)6O(OH)6 = +10.000Pb+2 -8.000H+ +6.000CO3-2 +7.000H2O - log_k -42.09 - -analytic -42.09000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Pb10(CO3)6O(OH)6 = 10 Pb+2 - 8 H+ + 6 CO3-2 + 7 H2O + log_k -42.09 + -analytic -42.09E+0 00E+0 00E+0 00E+0 00E+0 Polydymite -Ni3S4 = +3.000Ni+2 -4.000H+ -2.000e- +4.000HS- - log_k -39.27 - delta_h +96.116 #kJ/mol +Ni3S4 = 3 Ni+2 - 4 H+ - 2 e- + 4 HS- + log_k -39.27 + delta_h 96.116 #kJ/mol # Enthalpy of formation: -326.352 kJ/mol 74MIL - -analytic -22.43120E+0 00.00000E+0 -50.20488E+2 00.00000E+0 00.00000E+0 + -analytic -22.4312E+0 00E+0 -50.20488E+2 00E+0 00E+0 Polyhalite -K2MgCa2(SO4)4:2H2O = +2.000Ca+2 +1.000Mg+2 +2.000K+ +4.000SO4-2 +2.000H2O - log_k -13.74 #84HAR/MOL - -analytic -13.74000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +K2MgCa2(SO4)4:2H2O = 2 Ca+2 + Mg+2 + 2 K+ + 4 SO4-2 + 2 H2O + log_k -13.74 #84HAR/MOL + -analytic -13.74E+0 00E+0 00E+0 00E+0 00E+0 Portlandite -Ca(OH)2 = +1.000Ca+2 -2.000H+ +2.000H2O - log_k +22.81 #10BLA/BOU1 - delta_h -130.107 #kJ/mol -# Enthalpy of formation: -984.552 kJ/mol - -analytic 16.23204E-3 00.00000E+0 67.95962E+2 00.00000E+0 00.00000E+0 - -Vm 33.060 +Ca(OH)2 = Ca+2 - 2 H+ + 2 H2O + log_k 22.81 #10BLA/BOU1 + delta_h -130.107 #kJ/mol +# Enthalpy of formation: -984.552 kJ/mol + -analytic 16.23204E-3 00E+0 67.95962E+2 00E+0 00E+0 + -Vm 33.06 Pu(cr) -Pu = +1.000Pu+3 +3.000e- - log_k +101.43 - delta_h -591.790 #kJ/mol +Pu = Pu+3 + 3 e- + log_k 101.43 + delta_h -591.79 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 01LEM/FUG - -analytic -22.47158E-1 00.00000E+0 30.91134E+3 00.00000E+0 00.00000E+0 + -analytic -22.47158E-1 00E+0 30.91134E+3 00E+0 00E+0 Pu(HPO4)2(am,hyd) -Pu(HPO4)2 = +1.000Pu+4 -2.000H+ +2.000H2(PO4)- - log_k -16.03 #01LEM/FUG - delta_h -32.691 #kJ/mol -# Enthalpy of formation: -3112.403 kJ/mol - -analytic -21.75722E+0 00.00000E+0 17.07570E+2 00.00000E+0 00.00000E+0 +Pu(HPO4)2 = Pu+4 - 2 H+ + 2 H2(PO4)- + log_k -16.03 #01LEM/FUG + delta_h -32.691 #kJ/mol +# Enthalpy of formation: -3112.403 kJ/mol + -analytic -21.75722E+0 00E+0 17.0757E+2 00E+0 00E+0 Pu(OH)3(am) -Pu(OH)3 = +1.000Pu+3 -3.000H+ +3.000H2O - log_k +14.58 #20GRE/GAO - -analytic 14.58000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Pu(OH)3 = Pu+3 - 3 H+ + 3 H2O + log_k 14.58 #20GRE/GAO + -analytic 14.58E+0 00E+0 00E+0 00E+0 00E+0 Pu(PO4)(am) -Pu(PO4) = +1.000Pu+3 -2.000H+ +1.000H2(PO4)- - log_k -4.88 #20GRE/GAO - -analytic -48.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Pu(PO4) = Pu+3 - 2 H+ + H2(PO4)- + log_k -4.88 #20GRE/GAO + -analytic -48.8E-1 00E+0 00E+0 00E+0 00E+0 Pu2O3(s) -Pu2O3 = +2.000Pu+3 -6.000H+ +3.000H2O - log_k +50.63 - delta_h -385.070 #kJ/mol +Pu2O3 = 2 Pu+3 - 6 H+ + 3 H2O + log_k 50.63 + delta_h -385.07 #kJ/mol # Enthalpy of formation: -1656.000 kJ/mol 01LEM/FUG - -analytic -16.83137E+0 00.00000E+0 20.11361E+3 00.00000E+0 00.00000E+0 + -analytic -16.83137E+0 00E+0 20.11361E+3 00E+0 00E+0 PuAs(s) -PuAs = +1.000PuO2+2 +12.000H+ +11.000e- +1.000AsO4-3 -6.000H2O - log_k -44.42 - delta_h +244.804 #kJ/mol +PuAs = PuO2+2 + 12 H+ + 11 e- + AsO4-3 - 6 H2O + log_k -44.42 + delta_h 244.804 #kJ/mol # Enthalpy of formation: -240.000 kJ/mol 01LEM/FUG - -analytic -15.32180E-1 00.00000E+0 -12.78700E+3 00.00000E+0 00.00000E+0 + -analytic -15.3218E-1 00E+0 -12.787E+3 00E+0 00E+0 PuCO3OH(s) -Pu(CO3)(OH) = +1.000Pu+3 -1.000H+ +1.000CO3-2 +1.000H2O - log_k -6.27 #Estimated using the data for AmCO3OH(s) and the trend versus r identified for AnCO3OH·0.5H2O(s)(orthorhombic). - -analytic -62.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Pu(CO3)(OH) = Pu+3 - H+ + CO3-2 + H2O + log_k -6.27 #Estimated using the data for AmCO3OH(s) and the trend versus r identified for AnCO3OH·0.5H2O(s)(orthorhombic). + -analytic -62.7E-1 00E+0 00E+0 00E+0 00E+0 PuF4(s) -PuF4 = +1.000Pu+4 +4.000F- - log_k -26.07 #01LEM/FUG - -analytic -26.07000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +PuF4 = Pu+4 + 4 F- + log_k -26.07 #01LEM/FUG + -analytic -26.07E+0 00E+0 00E+0 00E+0 00E+0 PuO2(CO3)(cr) -PuO2(CO3) = +1.000PuO2+2 +1.000CO3-2 - log_k -14.82 #20GRE/GAO - -analytic -14.82000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +PuO2(CO3) = PuO2+2 + CO3-2 + log_k -14.82 #20GRE/GAO + -analytic -14.82E+0 00E+0 00E+0 00E+0 00E+0 PuO2(coll) -PuO2 = +1.000Pu+4 -4.000H+ +2.000H2O - log_k +0.20 #07NEC/ALT3 - -analytic 20.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +PuO2 = Pu+4 - 4 H+ + 2 H2O + log_k 0.2 #07NEC/ALT3 + -analytic 20E-2 00E+0 00E+0 00E+0 00E+0 PuO2(cr) -PuO2 = +1.000Pu+4 -4.000H+ +2.000H2O - log_k -8.03 - delta_h -55.755 #kJ/mol +PuO2 = Pu+4 - 4 H+ + 2 H2O + log_k -8.03 + delta_h -55.755 #kJ/mol # Enthalpy of formation: -1055.800 kJ/mol 01LEM/FUG - -analytic -17.79786E+0 00.00000E+0 29.12286E+2 00.00000E+0 00.00000E+0 + -analytic -17.79786E+0 00E+0 29.12286E+2 00E+0 00E+0 PuO2(OH)2:H2O(am) -PuO2(OH)2:H2O = +1.000PuO2+2 -2.000H+ +3.000H2O - log_k +5.17 #20GRE/GAO - delta_h -44.834 #kJ/mol -# Enthalpy of formation: -1634.691 kJ/mol - -analytic -26.84580E-1 00.00000E+0 23.41843E+2 00.00000E+0 00.00000E+0 +PuO2(OH)2:H2O = PuO2+2 - 2 H+ + 3 H2O + log_k 5.17 #20GRE/GAO + delta_h -44.834 #kJ/mol +# Enthalpy of formation: -1634.691 kJ/mol + -analytic -26.8458E-1 00E+0 23.41843E+2 00E+0 00E+0 PuO2(Ox):3H2O(s) -PuO2(Ox):3H2O = +1.000PuO2+2 +1.000Ox-2 +3.000H2O - log_k -10.00 #05HUM/AND - -analytic -10.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +PuO2(Ox):3H2O = PuO2+2 + Ox-2 + 3 H2O + log_k -10 #05HUM/AND + -analytic -10E+0 00E+0 00E+0 00E+0 00E+0 PuO2:2H2O(am) -PuO2:2H2O = +1.000Pu+4 -4.000H+ +4.000H2O - log_k -2.33 #03GUI/FAN - delta_h -58.774 #kJ/mol -# Enthalpy of formation: -1624.439 kJ/mol - -analytic -12.62676E+0 00.00000E+0 30.69980E+2 00.00000E+0 00.00000E+0 +PuO2:2H2O = Pu+4 - 4 H+ + 4 H2O + log_k -2.33 #03GUI/FAN + delta_h -58.774 #kJ/mol +# Enthalpy of formation: -1624.439 kJ/mol + -analytic -12.62676E+0 00E+0 30.6998E+2 00E+0 00E+0 PuO2OH(am) -PuO2OH = +1.000PuO2+ -1.000H+ +1.000H2O - log_k +5.00 #01LEM/FUG - delta_h -36.164 #kJ/mol -# Enthalpy of formation: -1159.793 kJ/mol - -analytic -13.35661E-1 00.00000E+0 18.88977E+2 00.00000E+0 00.00000E+0 +PuO2OH = PuO2+ - H+ + H2O + log_k 5 #01LEM/FUG + delta_h -36.164 #kJ/mol +# Enthalpy of formation: -1159.793 kJ/mol + -analytic -13.35661E-1 00E+0 18.88977E+2 00E+0 00E+0 Pyrite -FeS2 = +1.000Fe+2 -2.000H+ -2.000e- +2.000HS- - log_k -16.82 - delta_h +50.735 #kJ/mol +FeS2 = Fe+2 - 2 H+ - 2 e- + 2 HS- + log_k -16.82 + delta_h 50.735 #kJ/mol # Enthalpy of formation: -173.630 kJ/mol 20LEM/PAL - -analytic -79.31610E-1 00.00000E+0 -26.50074E+2 00.00000E+0 00.00000E+0 - -Vm 23.940 + -analytic -79.3161E-1 00E+0 -26.50074E+2 00E+0 00E+0 + -Vm 23.94 Pyrochroite -Mn(OH)2 = +1.000Mn+2 -2.000H+ +2.000H2O - log_k +15.30 #96FAL/REA - -analytic 15.30000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mn(OH)2 = Mn+2 - 2 H+ + 2 H2O + log_k 15.3 #96FAL/REA + -analytic 15.3E+0 00E+0 00E+0 00E+0 00E+0 Pyromorphite -Pb5Cl(PO4)3 = +5.000Pb+2 -6.000H+ +1.000Cl- +3.000H2(PO4)- - log_k -25.75 #74NRI - -analytic -25.75000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Pb5Cl(PO4)3 = 5 Pb+2 - 6 H+ + Cl- + 3 H2(PO4)- + log_k -25.75 #74NRI + -analytic -25.75E+0 00E+0 00E+0 00E+0 00E+0 Pyromorphite-Br -Pb5Br(PO4)3 = +5.000Pb+2 -6.000H+ +1.000Br- +3.000H2(PO4)- - log_k -19.45 #74NRI - -analytic -19.45000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Pb5Br(PO4)3 = 5 Pb+2 - 6 H+ + Br- + 3 H2(PO4)- + log_k -19.45 #74NRI + -analytic -19.45E+0 00E+0 00E+0 00E+0 00E+0 Pyromorphite-F -Pb5F(PO4)3 = +5.000Pb+2 -6.000H+ +1.000F- +3.000H2(PO4)- - log_k -13.10 #74NRI - -analytic -13.10000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Pb5F(PO4)3 = 5 Pb+2 - 6 H+ + F- + 3 H2(PO4)- + log_k -13.1 #74NRI + -analytic -13.1E+0 00E+0 00E+0 00E+0 00E+0 Pyromorphite-OH -Pb5(OH)(PO4)3 = +5.000Pb+2 -7.000H+ +3.000H2(PO4)- +1.000H2O - log_k -4.15 #74NRI - -analytic -41.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Pb5(OH)(PO4)3 = 5 Pb+2 - 7 H+ + 3 H2(PO4)- + H2O + log_k -4.15 #74NRI + -analytic -41.5E-1 00E+0 00E+0 00E+0 00E+0 Pyrophyllite -Al2Si4O10(OH)2 = +2.000Al+3 -6.000H+ +4.000H4(SiO4) -4.000H2O - log_k -0.44 - delta_h -138.256 #kJ/mol +Al2Si4O10(OH)2 = 2 Al+3 - 6 H+ + 4 H4(SiO4) - 4 H2O + log_k -0.44 + delta_h -138.256 #kJ/mol # Enthalpy of formation: -5640.000 kJ/mol 95ROB/HEM - -analytic -24.66141E+0 00.00000E+0 72.21614E+2 00.00000E+0 00.00000E+0 - -Vm 128.100 + -analytic -24.66141E+0 00E+0 72.21614E+2 00E+0 00E+0 + -Vm 128.1 Pyrrhotite -Fe0.87S = +0.870Fe+2 -1.000H+ -0.260e- +1.000HS- - log_k -5.32 - delta_h +0.673 #kJ/mol +Fe0.87S = 0.87 Fe+2 - H+ - 0.26 e- + HS- + log_k -5.32 + delta_h 0.673 #kJ/mol # Enthalpy of formation: -95.530 kJ/mol 20LEM/PAL - -analytic -52.02095E-1 00.00000E+0 -35.15324E+0 00.00000E+0 00.00000E+0 - -Vm 18.200 + -analytic -52.02095E-1 00E+0 -35.15324E+0 00E+0 00E+0 + -Vm 18.2 Quartz -SiO2 = +1.000H4(SiO4) -2.000H2O - log_k -3.74 - delta_h +21.166 #kJ/mol +SiO2 = H4(SiO4) - 2 H2O + log_k -3.74 + delta_h 21.166 #kJ/mol # Enthalpy of formation: -910.700 kJ/mol 82RIC/BOT - -analytic -31.87597E-3 00.00000E+0 -11.05577E+2 00.00000E+0 00.00000E+0 - -Vm 22.690 + -analytic -31.87597E-3 00E+0 -11.05577E+2 00E+0 00E+0 + -Vm 22.69 Ra(CO3)(s) -Ra(CO3) = +1.000Ra+2 +1.000CO3-2 - log_k -8.30 #85LAN/RIE; Uncertainty estimated by analogy with Sr(CO3)(s). - delta_h +13.640 #kJ/mol -# Enthalpy of formation: -1216.896 kJ/mol - -analytic -59.10375E-1 00.00000E+0 -71.24668E+1 00.00000E+0 00.00000E+0 +Ra(CO3) = Ra+2 + CO3-2 + log_k -8.3 #85LAN/RIE; Uncertainty estimated by analogy with Sr(CO3)(s). + delta_h 13.64 #kJ/mol +# Enthalpy of formation: -1216.896 kJ/mol + -analytic -59.10375E-1 00E+0 -71.24668E+1 00E+0 00E+0 Ra(cr) -Ra = +1.000Ra+2 +2.000e- - log_k +98.44 - delta_h -528.025 #kJ/mol +Ra = Ra+2 + 2 e- + log_k 98.44 + delta_h -528.025 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 82WAG/EVA - -analytic 59.33991E-1 00.00000E+0 27.58067E+3 00.00000E+0 00.00000E+0 + -analytic 59.33991E-1 00E+0 27.58067E+3 00E+0 00E+0 Ra(NO3)2(s) -Ra(NO3)2 = +1.000Ra+2 +2.000NO3- - log_k -2.21 - delta_h +49.981 #kJ/mol -# Enthalpy of formation: -991.706 kJ/mol - -analytic 65.46295E-1 00.00000E+0 -26.10689E+2 00.00000E+0 00.00000E+0 +Ra(NO3)2 = Ra+2 + 2 NO3- + log_k -2.21 + delta_h 49.981 #kJ/mol +# Enthalpy of formation: -991.706 kJ/mol + -analytic 65.46295E-1 00E+0 -26.10689E+2 00E+0 00E+0 Ra(OH)2(s) -Ra(OH)2 = -2.000H+ +1.000Ra+2 +2.000H2O - log_k +30.99 - delta_h -149.762 #kJ/mol -# Enthalpy of formation: -949.923 kJ/mol - -analytic 47.52824E-1 00.00000E+0 78.22614E+2 00.00000E+0 00.00000E+0 +Ra(OH)2 = -2 H+ + Ra+2 + 2 H2O + log_k 30.99 + delta_h -149.762 #kJ/mol +# Enthalpy of formation: -949.923 kJ/mol + -analytic 47.52824E-1 00E+0 78.22614E+2 00E+0 00E+0 Ra(SO4)(s) -Ra(SO4) = +1.000Ra+2 +1.000SO4-2 - log_k -10.26 #99SCH, 85LAN/RIE - delta_h +39.014 #kJ/mol -# Enthalpy of formation: -1476.379 kJ/mol - -analytic -34.25041E-1 00.00000E+0 -20.37843E+2 00.00000E+0 00.00000E+0 +Ra(SO4) = Ra+2 + SO4-2 + log_k -10.26 #99SCH, 85LAN/RIE + delta_h 39.014 #kJ/mol +# Enthalpy of formation: -1476.379 kJ/mol + -analytic -34.25041E-1 00E+0 -20.37843E+2 00E+0 00E+0 RaCl2:2H2O(s) -RaCl2:2H2O = +1.000Ra+2 +2.000Cl- +2.000H2O - log_k -0.73 - delta_h +32.221 #kJ/mol -# Enthalpy of formation: -1466.065 kJ/mol - -analytic 49.14877E-1 00.00000E+0 -16.83020E+2 00.00000E+0 00.00000E+0 +RaCl2:2H2O = Ra+2 + 2 Cl- + 2 H2O + log_k -0.73 + delta_h 32.221 #kJ/mol +# Enthalpy of formation: -1466.065 kJ/mol + -analytic 49.14877E-1 00E+0 -16.8302E+2 00E+0 00E+0 Rb(cr) -Rb = +1.000e- +1.000Rb+ - log_k +49.76 - delta_h -251.120 #kJ/mol +Rb = e- + Rb+ + log_k 49.76 + delta_h -251.12 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 92GRE/FUG - -analytic 57.65664E-1 00.00000E+0 13.11691E+3 00.00000E+0 00.00000E+0 + -analytic 57.65664E-1 00E+0 13.11691E+3 00E+0 00E+0 Rb2MoO4(s) -Rb2MoO4 = +1.000MoO4-2 +2.000Rb+ - log_k +3.10 - delta_h -5.315 #kJ/mol -# Enthalpy of formation: -1493.925 kJ/mol - -analytic 21.68852E-1 00.00000E+0 27.76218E+1 00.00000E+0 00.00000E+0 +Rb2MoO4 = MoO4-2 + 2 Rb+ + log_k 3.1 + delta_h -5.315 #kJ/mol +# Enthalpy of formation: -1493.925 kJ/mol + -analytic 21.68852E-1 00E+0 27.76218E+1 00E+0 00E+0 Realgar -AsS = +7.000H+ +3.000e- +1.000HS- +1.000AsO4-3 -4.000H2O - log_k -67.06 - delta_h +310.285 #kJ/mol -# Enthalpy of formation: -71.406 kJ/mol - -analytic -12.70040E+0 00.00000E+0 -16.20731E+3 00.00000E+0 00.00000E+0 +AsS = 7 H+ + 3 e- + HS- + AsO4-3 - 4 H2O + log_k -67.06 + delta_h 310.285 #kJ/mol +# Enthalpy of formation: -71.406 kJ/mol + -analytic -12.7004E+0 00E+0 -16.20731E+3 00E+0 00E+0 Rhodochrosite -Mn(CO3) = +1.000Mn+2 +1.000CO3-2 - log_k -11.13 #92PEA/BER - delta_h -5.899 #kJ/mol 92PEA/BER -# Enthalpy of formation: -890.131 kJ/mol - -analytic -12.16346E+0 00.00000E+0 30.81262E+1 00.00000E+0 00.00000E+0 +Mn(CO3) = Mn+2 + CO3-2 + log_k -11.13 #92PEA/BER + delta_h -5.899 #kJ/mol 92PEA/BER +# Enthalpy of formation: -890.131 kJ/mol + -analytic -12.16346E+0 00E+0 30.81262E+1 00E+0 00E+0 Rhodochrosite(syn) -Mn(CO3) = +1.000Mn+2 +1.000CO3-2 - log_k -10.49 - delta_h -6.842 #kJ/mol +Mn(CO3) = Mn+2 + CO3-2 + log_k -10.49 + delta_h -6.842 #kJ/mol # Enthalpy of formation: -889.188 kJ/mol 92JOH - -analytic -11.68867E+0 00.00000E+0 35.73825E+1 00.00000E+0 00.00000E+0 + -analytic -11.68867E+0 00E+0 35.73825E+1 00E+0 00E+0 Ripidolite_Cca-2 -(Mg2.964Fe1.712Fe0.215Al1.116Ca0.011)(Si2.633Al1.367)O10(OH)8 = +0.011Ca+2 +2.964Mg+2 +0.215Fe+3 +1.712Fe+2 +2.483Al+3 -17.468H+ +2.633H4(SiO4) +7.468H2O - log_k +61.35 - delta_h -634.118 #kJ/mol +(Mg2.964Fe1.712Fe0.215Al1.116Ca0.011)(Si2.633Al1.367)O10(OH)8 = 0.011 Ca+2 + 2.964 Mg+2 + 0.215 Fe+3 + 1.712 Fe+2 + 2.483 Al+3 - 17.468 H+ + 2.633 H4(SiO4) + 7.468 H2O + log_k 61.35 + delta_h -634.118 #kJ/mol # Enthalpy of formation: -8240.140 kJ/mol 13BLA/GAI2 - -analytic -49.74270E+0 00.00000E+0 33.12229E+3 00.00000E+0 00.00000E+0 - -Vm 211.830 + -analytic -49.7427E+0 00E+0 33.12229E+3 00E+0 00E+0 + -Vm 211.83 Romarchite -SnO = +1.000Sn+2 -2.000H+ +1.000H2O - log_k +1.59 - delta_h -11.207 #kJ/mol +SnO = Sn+2 - 2 H+ + H2O + log_k 1.59 + delta_h -11.207 #kJ/mol # Enthalpy of formation: -284.240 kJ/mol 12GAM/GAJ - -analytic -37.33821E-2 00.00000E+0 58.53824E+1 00.00000E+0 00.00000E+0 + -analytic -37.33821E-2 00E+0 58.53824E+1 00E+0 00E+0 Rutherfordine -(UO2)(CO3) = +1.000UO2+2 +1.000CO3-2 - log_k -14.76 #03GUI/FAN - delta_h -2.929 #kJ/mol -# Enthalpy of formation: -1691.302 kJ/mol - -analytic -15.27314E+0 00.00000E+0 15.29923E+1 00.00000E+0 00.00000E+0 +(UO2)(CO3) = UO2+2 + CO3-2 + log_k -14.76 #03GUI/FAN + delta_h -2.929 #kJ/mol +# Enthalpy of formation: -1691.302 kJ/mol + -analytic -15.27314E+0 00E+0 15.29923E+1 00E+0 00E+0 S(cr) -S = -1.000H+ -2.000e- +1.000HS- - log_k -2.14 - delta_h -16.300 #kJ/mol +S = - H+ - 2 e- + HS- + log_k -2.14 + delta_h -16.3 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 89COX/WAG - -analytic -49.95637E-1 00.00000E+0 85.14083E+1 00.00000E+0 00.00000E+0 + -analytic -49.95637E-1 00E+0 85.14083E+1 00E+0 00E+0 Sacchite -MnCl2 = +1.000Mn+2 +2.000Cl- - log_k +8.77 #96FAL/REA - -analytic 87.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +MnCl2 = Mn+2 + 2 Cl- + log_k 8.77 #96FAL/REA + -analytic 87.7E-1 00E+0 00E+0 00E+0 00E+0 Sanidine -KAlSi3O8 = +1.000K+ +1.000Al+3 -4.000H+ +3.000H4(SiO4) -4.000H2O - log_k +0.58 - delta_h -65.072 #kJ/mol +KAlSi3O8 = K+ + Al+3 - 4 H+ + 3 H4(SiO4) - 4 H2O + log_k 0.58 + delta_h -65.072 #kJ/mol # Enthalpy of formation: -3965.730 kJ/mol 99ARN/STE - -analytic -10.82013E+0 00.00000E+0 33.98947E+2 00.00000E+0 00.00000E+0 + -analytic -10.82013E+0 00E+0 33.98947E+2 00E+0 00E+0 Saponite_SapCa -(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2 = +0.038Ca+2 +2.949Mg+2 +0.021K+ +0.394Na+ +0.034Fe+3 +0.021Fe+2 +0.397Al+3 -7.724H+ +3.569H4(SiO4) -2.276H2O - log_k +31.45 - delta_h -285.541 #kJ/mol +(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2 = 0.038 Ca+2 + 2.949 Mg+2 + 0.021 K+ + 0.394 Na+ + 0.034 Fe+3 + 0.021 Fe+2 + 0.397 Al+3 - 7.724 H+ + 3.569 H4(SiO4) - 2.276 H2O + log_k 31.45 + delta_h -285.541 #kJ/mol # Enthalpy of formation: -5994.060 kJ/mol 13GAI/BLA - -analytic -18.57464E+0 00.00000E+0 14.91485E+3 00.00000E+0 00.00000E+0 - -Vm 141.660 + -analytic -18.57464E+0 00E+0 14.91485E+3 00E+0 00E+0 + -Vm 141.66 Saponite_SapCa(4.151H2O) -(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2:4.151H2O = +0.038Ca+2 +2.949Mg+2 +0.021K+ +0.394Na+ +0.034Fe+3 +0.021Fe+2 +0.397Al+3 -7.724H+ +3.569H4(SiO4) +1.875H2O - log_k +28.27 - delta_h -255.631 #kJ/mol +(Na0.394K0.021Ca0.038)(Si3.569Al0.397)(Mg2.949Fe0.034Fe0.021)O10(OH)2:4.151H2O = 0.038 Ca+2 + 2.949 Mg+2 + 0.021 K+ + 0.394 Na+ + 0.034 Fe+3 + 0.021 Fe+2 + 0.397 Al+3 - 7.724 H+ + 3.569 H4(SiO4) + 1.875 H2O + log_k 28.27 + delta_h -255.631 #kJ/mol # Enthalpy of formation: -7210.450 kJ/mol 09GAI - -analytic -16.51463E+0 00.00000E+0 13.35254E+3 00.00000E+0 00.00000E+0 - -Vm 216.670 + -analytic -16.51463E+0 00E+0 13.35254E+3 00E+0 00E+0 + -Vm 216.67 Saponite-Ca -Ca0.17Mg3Al0.34Si3.66O10(OH)2 = +0.170Ca+2 +3.000Mg+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O - log_k +29.34 - delta_h -271.305 #kJ/mol +Ca0.17Mg3Al0.34Si3.66O10(OH)2 = 0.17 Ca+2 + 3 Mg+2 + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O + log_k 29.34 + delta_h -271.305 #kJ/mol # Enthalpy of formation: -5998.440 kJ/mol 15BLA/VIE - -analytic -18.19060E+0 00.00000E+0 14.17125E+3 00.00000E+0 00.00000E+0 - -Vm 142.570 + -analytic -18.1906E+0 00E+0 14.17125E+3 00E+0 00E+0 + -Vm 142.57 Saponite-FeCa -Ca0.17Mg2FeAl0.34Si3.66O10(OH)2 = +0.170Ca+2 +2.000Mg+2 +1.000Fe+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O - log_k +24.48 - delta_h -259.470 #kJ/mol +Ca0.17Mg2FeAl0.34Si3.66O10(OH)2 = 0.17 Ca+2 + 2 Mg+2 + Fe+2 + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O + log_k 24.48 + delta_h -259.47 #kJ/mol # Enthalpy of formation: -5633.570 kJ/mol 15BLA/VIE - -analytic -20.97719E+0 00.00000E+0 13.55306E+3 00.00000E+0 00.00000E+0 - -Vm 145.150 + -analytic -20.97719E+0 00E+0 13.55306E+3 00E+0 00E+0 + -Vm 145.15 Saponite-FeK -K0.34Mg2FeAl0.34Si3.66O10(OH)2 = +2.000Mg+2 +0.340K+ +1.000Fe+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O - log_k +25.40 - delta_h -240.927 #kJ/mol +K0.34Mg2FeAl0.34Si3.66O10(OH)2 = 2 Mg+2 + 0.34 K+ + Fe+2 + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O + log_k 25.4 + delta_h -240.927 #kJ/mol # Enthalpy of formation: -5645.530 kJ/mol 15BLA/VIE - -analytic -16.80860E+0 00.00000E+0 12.58449E+3 00.00000E+0 00.00000E+0 - -Vm 144.270 + -analytic -16.8086E+0 00E+0 12.58449E+3 00E+0 00E+0 + -Vm 144.27 Saponite-FeMg -Mg0.17Mg2FeAl0.34Si3.66O10(OH)2 = +2.170Mg+2 +1.000Fe+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O - log_k +26.03 - delta_h -260.640 #kJ/mol +Mg0.17Mg2FeAl0.34Si3.66O10(OH)2 = 2.17 Mg+2 + Fe+2 + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O + log_k 26.03 + delta_h -260.64 #kJ/mol # Enthalpy of formation: -5619.480 kJ/mol 15BLA/VIE - -analytic -19.63217E+0 00.00000E+0 13.61418E+3 00.00000E+0 00.00000E+0 - -Vm 141.160 + -analytic -19.63217E+0 00E+0 13.61418E+3 00E+0 00E+0 + -Vm 141.16 Saponite-FeNa -Na0.34Mg2FeAl0.34Si3.66O10(OH)2 = +2.000Mg+2 +0.340Na+ +1.000Fe+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O - log_k +25.73 - delta_h -248.555 #kJ/mol +Na0.34Mg2FeAl0.34Si3.66O10(OH)2 = 2 Mg+2 + 0.34 Na+ + Fe+2 + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O + log_k 25.73 + delta_h -248.555 #kJ/mol # Enthalpy of formation: -5633.890 kJ/mol 15BLA/VIE - -analytic -17.81497E+0 00.00000E+0 12.98293E+3 00.00000E+0 00.00000E+0 - -Vm 143.540 + -analytic -17.81497E+0 00E+0 12.98293E+3 00E+0 00E+0 + -Vm 143.54 Saponite-K -K0.34Mg3Al0.34Si3.66O10(OH)2 = +3.000Mg+2 +0.340K+ +0.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O - log_k +28.17 - delta_h -252.772 #kJ/mol +K0.34Mg3Al0.34Si3.66O10(OH)2 = 3 Mg+2 + 0.34 K+ + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O + log_k 28.17 + delta_h -252.772 #kJ/mol # Enthalpy of formation: -6010.390 kJ/mol 15BLA/VIE - -analytic -16.11375E+0 00.00000E+0 13.20320E+3 00.00000E+0 00.00000E+0 - -Vm 141.690 + -analytic -16.11375E+0 00E+0 13.2032E+3 00E+0 00E+0 + -Vm 141.69 Saponite-Mg -Mg0.17Mg3Al0.34Si3.66O10(OH)2 = +3.170Mg+2 +0.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O - log_k +28.79 - delta_h -272.485 #kJ/mol +Mg0.17Mg3Al0.34Si3.66O10(OH)2 = 3.17 Mg+2 + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O + log_k 28.79 + delta_h -272.485 #kJ/mol # Enthalpy of formation: -5984.340 kJ/mol 15BLA/VIE - -analytic -18.94732E+0 00.00000E+0 14.23288E+3 00.00000E+0 00.00000E+0 - -Vm 138.580 + -analytic -18.94732E+0 00E+0 14.23288E+3 00E+0 00E+0 + -Vm 138.58 Saponite-Na -Na0.34Mg3Al0.34Si3.66O10(OH)2 = +3.000Mg+2 +0.340Na+ +0.340Al+3 -7.360H+ +3.660H4(SiO4) -2.640H2O - log_k +28.67 - delta_h -261.390 #kJ/mol +Na0.34Mg3Al0.34Si3.66O10(OH)2 = 3 Mg+2 + 0.34 Na+ + 0.34 Al+3 - 7.36 H+ + 3.66 H4(SiO4) - 2.64 H2O + log_k 28.67 + delta_h -261.39 #kJ/mol # Enthalpy of formation: -5997.760 kJ/mol 15BLA/VIE - -analytic -17.12356E+0 00.00000E+0 13.65335E+3 00.00000E+0 00.00000E+0 - -Vm 140.960 + -analytic -17.12356E+0 00E+0 13.65335E+3 00E+0 00E+0 + -Vm 140.96 Sb(cr) -Sb = +3.000H+ +3.000e- +1.000Sb(OH)3 -3.000H2O - log_k -11.67 - delta_h +83.597 #kJ/mol +Sb = 3 H+ + 3 e- + Sb(OH)3 - 3 H2O + log_k -11.67 + delta_h 83.597 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 98KON/VAN - -analytic 29.75566E-1 00.00000E+0 -43.66575E+2 00.00000E+0 00.00000E+0 + -analytic 29.75566E-1 00E+0 -43.66575E+2 00E+0 00E+0 Sb2O5(s) -Sb2O5 = +2.000Sb(OH)5 -5.000H2O - log_k -7.40 #48TOU/MOU in 76BAE/MES - -analytic -74.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Sb2O5 = 2 Sb(OH)5 - 5 H2O + log_k -7.4 #48TOU/MOU in 76BAE/MES + -analytic -74E-1 00E+0 00E+0 00E+0 00E+0 Schwertmannite(cr) -Fe8O8(OH)6SO4 = +8.000Fe+3 -22.000H+ +1.000SO4-2 +14.000H2O - log_k +8.72 - -analytic 87.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Fe8O8(OH)6SO4 = 8 Fe+3 - 22 H+ + SO4-2 + 14 H2O + log_k 8.72 + -analytic 87.2E-1 00E+0 00E+0 00E+0 00E+0 Scolecite -CaAl2Si3O10:3H2O = +1.000Ca+2 +2.000Al+3 -8.000H+ +3.000H4(SiO4) +1.000H2O - log_k +16.63 - delta_h -240.212 #kJ/mol +CaAl2Si3O10:3H2O = Ca+2 + 2 Al+3 - 8 H+ + 3 H4(SiO4) + H2O + log_k 16.63 + delta_h -240.212 #kJ/mol # Enthalpy of formation: -6049.000 kJ/mol 83JOH/FLO - -analytic -25.45334E+0 00.00000E+0 12.54715E+3 00.00000E+0 00.00000E+0 - -Vm 172.300 + -analytic -25.45334E+0 00E+0 12.54715E+3 00E+0 00E+0 + -Vm 172.3 Se(s) -Se = -1.000H+ -2.000e- +1.000HSe- - log_k -7.62 - delta_h +14.300 #kJ/mol +Se = - H+ - 2 e- + HSe- + log_k -7.62 + delta_h 14.3 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 92GRE/FUG - -analytic -51.14748E-1 00.00000E+0 -74.69410E+1 00.00000E+0 00.00000E+0 + -analytic -51.14748E-1 00E+0 -74.6941E+1 00E+0 00E+0 Se3U(cr) -Se3U = +1.000UO2+2 +1.000H+ +3.000HSe- -2.000H2O - log_k -18.27 - delta_h +47.560 #kJ/mol +Se3U = UO2+2 + H+ + 3 HSe- - 2 H2O + log_k -18.27 + delta_h 47.56 #kJ/mol # Enthalpy of formation: -452.000 kJ/mol 92GRE/FUG - -analytic -99.37846E-1 00.00000E+0 -24.84232E+2 00.00000E+0 00.00000E+0 + -analytic -99.37846E-1 00E+0 -24.84232E+2 00E+0 00E+0 SeO3(cr) -SeO3 = +2.000H+ +1.000SeO4-2 -1.000H2O - log_k +20.36 - delta_h -154.570 #kJ/mol +SeO3 = 2 H+ + SeO4-2 - H2O + log_k 20.36 + delta_h -154.57 #kJ/mol # Enthalpy of formation: -163.100 kJ/mol 05OLI/NOL - -analytic -67.19502E-1 00.00000E+0 80.73753E+2 00.00000E+0 00.00000E+0 + -analytic -67.19502E-1 00E+0 80.73753E+2 00E+0 00E+0 SeU(cr) -SeU = +1.000U+4 -1.000H+ +2.000e- +1.000HSe- - log_k +37.34 - delta_h -304.900 #kJ/mol +SeU = U+4 - H+ + 2 e- + HSe- + log_k 37.34 + delta_h -304.9 #kJ/mol # Enthalpy of formation: -272.000 kJ/mol 05OLI/NOL - -analytic -16.07619E+0 00.00000E+0 15.92604E+3 00.00000E+0 00.00000E+0 + -analytic -16.07619E+0 00E+0 15.92604E+3 00E+0 00E+0 Si(cr) -Si = +4.000H+ +4.000e- +1.000H4(SiO4) -4.000H2O - log_k +63.19 - delta_h -317.874 #kJ/mol +Si = 4 H+ + 4 e- + H4(SiO4) - 4 H2O + log_k 63.19 + delta_h -317.874 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 89COX/WAG - -analytic 75.00866E-1 00.00000E+0 16.60372E+3 00.00000E+0 00.00000E+0 + -analytic 75.00866E-1 00E+0 16.60372E+3 00E+0 00E+0 Siderite -Fe(CO3) = +1.000Fe+2 +1.000CO3-2 - log_k -10.68 - delta_h -12.916 #kJ/mol +Fe(CO3) = Fe+2 + CO3-2 + log_k -10.68 + delta_h -12.916 #kJ/mol # Enthalpy of formation: -752.609 kJ/mol 13LEM/BER - -analytic -12.94279E+0 00.00000E+0 67.46497E+1 00.00000E+0 00.00000E+0 - -Vm 29.380 + -analytic -12.94279E+0 00E+0 67.46497E+1 00E+0 00E+0 + -Vm 29.38 Siderophyllite -KFe2Al3Si2O10(OH)2 = +1.000K+ +2.000Fe+2 +3.000Al+3 -14.000H+ +2.000H4(SiO4) +4.000H2O - log_k +40.60 - delta_h -485.368 #kJ/mol +KFe2Al3Si2O10(OH)2 = K+ + 2 Fe+2 + 3 Al+3 - 14 H+ + 2 H4(SiO4) + 4 H2O + log_k 40.6 + delta_h -485.368 #kJ/mol # Enthalpy of formation: -5628.270 kJ/mol 90HOL/POW - -analytic -44.43282E+0 00.00000E+0 25.35254E+3 00.00000E+0 00.00000E+0 - -Vm 150.630 + -analytic -44.43282E+0 00E+0 25.35254E+3 00E+0 00E+0 + -Vm 150.63 SiO2(am) -SiO2 = +1.000H4(SiO4) -2.000H2O - log_k -2.71 #00GUN/ARN - delta_h +13.522 #kJ/mol -# Enthalpy of formation: -903.057 kJ/mol - -analytic -34.10473E-2 00.00000E+0 -70.63033E+1 00.00000E+0 00.00000E+0 - -Vm 29.000 +SiO2 = H4(SiO4) - 2 H2O + log_k -2.71 #00GUN/ARN + delta_h 13.522 #kJ/mol +# Enthalpy of formation: -903.057 kJ/mol + -analytic -34.10473E-2 00E+0 -70.63033E+1 00E+0 00E+0 + -Vm 29 Sm(cr) -Sm = +1.000Sm+3 +3.000e- - log_k +116.62 - delta_h -691.198 #kJ/mol +Sm = Sm+3 + 3 e- + log_k 116.62 + delta_h -691.198 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 79ROB/HEM - -analytic -44.72692E-1 00.00000E+0 36.10379E+3 00.00000E+0 00.00000E+0 + -analytic -44.72692E-1 00E+0 36.10379E+3 00E+0 00E+0 Sm(OH)3(am) -Sm(OH)3 = +1.000Sm+3 -3.000H+ +3.000H2O - log_k +17.85 #98DIA/RAG - -analytic 17.85000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Sm(OH)3 = Sm+3 - 3 H+ + 3 H2O + log_k 17.85 #98DIA/RAG + -analytic 17.85E+0 00E+0 00E+0 00E+0 00E+0 Sm(OH)3(s) -Sm(OH)3 = +1.000Sm+3 -3.000H+ +3.000H2O - log_k +16.13 #98DIA/RAG - -analytic 16.13000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Sm(OH)3 = Sm+3 - 3 H+ + 3 H2O + log_k 16.13 #98DIA/RAG + -analytic 16.13E+0 00E+0 00E+0 00E+0 00E+0 Sm2(CO3)3(s) -Sm2(CO3)3 = +2.000Sm+3 +3.000CO3-2 - log_k -34.50 #95SPA/BRU - -analytic -34.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Sm2(CO3)3 = 2 Sm+3 + 3 CO3-2 + log_k -34.5 #95SPA/BRU + -analytic -34.5E+0 00E+0 00E+0 00E+0 00E+0 Sm2(SO4)3(s) -Sm2(SO4)3 = +2.000Sm+3 +3.000SO4-2 - log_k -9.80 #95SPA/BRU - delta_h -211.316 #kJ/mol +Sm2(SO4)3 = 2 Sm+3 + 3 SO4-2 + log_k -9.8 #95SPA/BRU + delta_h -211.316 #kJ/mol # Enthalpy of formation: -3899.100 kJ/mol 82WAG/EVA - -analytic -46.82097E+0 00.00000E+0 11.03780E+3 00.00000E+0 00.00000E+0 + -analytic -46.82097E+0 00E+0 11.0378E+3 00E+0 00E+0 Sm2O3(s) -Sm2O3 = +2.000Sm+3 -6.000H+ +3.000H2O - log_k +43.11 - delta_h -355.036 #kJ/mol -# Enthalpy of formation: -1884.849 kJ/mol - -analytic -19.08964E+0 00.00000E+0 18.54482E+3 00.00000E+0 00.00000E+0 +Sm2O3 = 2 Sm+3 - 6 H+ + 3 H2O + log_k 43.11 + delta_h -355.036 #kJ/mol +# Enthalpy of formation: -1884.849 kJ/mol + -analytic -19.08964E+0 00E+0 18.54482E+3 00E+0 00E+0 SmCl3:6H2O(s) -SmCl3:6H2O = +1.000Sm+3 +3.000Cl- +6.000H2O - log_k +4.80 #96FAL/REA - delta_h -38.319 #kJ/mol -# Enthalpy of formation: -2869.096 kJ/mol - -analytic -19.13201E-1 00.00000E+0 20.01541E+2 00.00000E+0 00.00000E+0 +SmCl3:6H2O = Sm+3 + 3 Cl- + 6 H2O + log_k 4.8 #96FAL/REA + delta_h -38.319 #kJ/mol +# Enthalpy of formation: -2869.096 kJ/mol + -analytic -19.13201E-1 00E+0 20.01541E+2 00E+0 00E+0 SmCO3OH(cr) -SmOHCO3 = +1.000Sm+3 -1.000H+ +1.000CO3-2 +1.000H2O - log_k -10.23 - delta_h -38.858 #kJ/mol +SmOHCO3 = Sm+3 - H+ + CO3-2 + H2O + log_k -10.23 + delta_h -38.858 #kJ/mol # Enthalpy of formation: -1613.400 kJ/mol 05ROR/FUG - -analytic -17.03763E+0 00.00000E+0 20.29695E+2 00.00000E+0 00.00000E+0 + -analytic -17.03763E+0 00E+0 20.29695E+2 00E+0 00E+0 SmCO3OH:0.5H2O(s) -SmOHCO3:0.5H2O = +1.000Sm+3 -1.000H+ +1.000CO3-2 +1.500H2O - log_k -7.31 - delta_h -51.073 #kJ/mol +SmOHCO3:0.5H2O = Sm+3 - H+ + CO3-2 + 1.5 H2O + log_k -7.31 + delta_h -51.073 #kJ/mol # Enthalpy of formation: -1744.100 kJ/mol 05ROR/FUG - -analytic -16.25761E+0 00.00000E+0 26.67729E+2 00.00000E+0 00.00000E+0 + -analytic -16.25761E+0 00E+0 26.67729E+2 00E+0 00E+0 Smectite MX80 -Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.173Fe0.035)O10(OH)2 = +0.009Ca+2 +0.214Mg+2 +0.024K+ +0.409Na+ +0.173Fe+3 +0.035Fe+2 +1.860Al+3 -7.048H+ +3.738H4(SiO4) -2.952H2O - log_k +5.26 - delta_h -184.222 #kJ/mol +Na0.409K0.024Ca0.009(Si3.738Al0.262)(Al1.598Mg0.214Fe0.173Fe0.035)O10(OH)2 = 0.009 Ca+2 + 0.214 Mg+2 + 0.024 K+ + 0.409 Na+ + 0.173 Fe+3 + 0.035 Fe+2 + 1.86 Al+3 - 7.048 H+ + 3.738 H4(SiO4) - 2.952 H2O + log_k 5.26 + delta_h -184.222 #kJ/mol # Enthalpy of formation: -5656.370 kJ/mol 12GAI/BLA - -analytic -27.01431E+0 00.00000E+0 96.22585E+2 00.00000E+0 00.00000E+0 - -Vm 134.920 + -analytic -27.01431E+0 00E+0 96.22585E+2 00E+0 00E+0 + -Vm 134.92 Smectite_MX80(3.989H2O) -(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:3.989H2O = +0.009Ca+2 +0.214Mg+2 +0.024K+ +0.409Na+ +0.173Fe+3 +0.035Fe+2 +1.860Al+3 -7.048H+ +3.738H4(SiO4) +1.037H2O - log_k +1.75 - delta_h -157.438 #kJ/mol +(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:3.989H2O = 0.009 Ca+2 + 0.214 Mg+2 + 0.024 K+ + 0.409 Na+ + 0.173 Fe+3 + 0.035 Fe+2 + 1.86 Al+3 - 7.048 H+ + 3.738 H4(SiO4) + 1.037 H2O + log_k 1.75 + delta_h -157.438 #kJ/mol # Enthalpy of formation: -6823.330 kJ/mol 12GAI/BLA - -analytic -25.83195E+0 00.00000E+0 82.23559E+2 00.00000E+0 00.00000E+0 - -Vm 207.000 + -analytic -25.83195E+0 00E+0 82.23559E+2 00E+0 00E+0 + -Vm 207 Smectite_MX80(5.189H2O) -(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:5.189H2O = +0.009Ca+2 +0.214Mg+2 +0.024K+ +0.409Na+ +0.173Fe+3 +0.035Fe+2 +1.860Al+3 -7.048H+ +3.738H4(SiO4) +2.237H2O - log_k +1.41 - delta_h -149.344 #kJ/mol +(Ca0.009Na0.409K0.024)(Si3.738Al0.262)(Al1.598Fe0.173Fe0.035Mg0.214)O10(OH)2:5.189H2O = 0.009 Ca+2 + 0.214 Mg+2 + 0.024 K+ + 0.409 Na+ + 0.173 Fe+3 + 0.035 Fe+2 + 1.86 Al+3 - 7.048 H+ + 3.738 H4(SiO4) + 2.237 H2O + log_k 1.41 + delta_h -149.344 #kJ/mol # Enthalpy of formation: -7174.420 kJ/mol 12GAI/BLA - -analytic -24.75395E+0 00.00000E+0 78.00780E+2 00.00000E+0 00.00000E+0 - -Vm 228.690 + -analytic -24.75395E+0 00E+0 78.0078E+2 00E+0 00E+0 + -Vm 228.69 SmF3:0.5H2O(s) -SmF3:0.5H2O = +1.000Sm+3 +3.000F- +0.500H2O - log_k -17.50 #95SPA/BRU - -analytic -17.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +SmF3:0.5H2O = Sm+3 + 3 F- + 0.5 H2O + log_k -17.5 #95SPA/BRU + -analytic -17.5E+0 00E+0 00E+0 00E+0 00E+0 SmPO4:H2O(am) -SmPO4:H2O = +1.000Sm+3 -2.000H+ +1.000H2(PO4)- +1.000H2O - log_k -5.00 #05CET/WOO - delta_h -26.479 #kJ/mol +SmPO4:H2O = Sm+3 - 2 H+ + H2(PO4)- + H2O + log_k -5 #05CET/WOO + delta_h -26.479 #kJ/mol # Enthalpy of formation: -2253.149 kJ/mol 05CET/WOO - -analytic -96.38922E-1 00.00000E+0 13.83094E+2 00.00000E+0 00.00000E+0 + -analytic -96.38922E-1 00E+0 13.83094E+2 00E+0 00E+0 SmPO4:H2O(cr) -SmPO4:H2O = +1.000Sm+3 -2.000H+ +1.000H2(PO4)- +1.000H2O - log_k -6.67 #97LIU/BYR - -analytic -66.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +SmPO4:H2O = Sm+3 - 2 H+ + H2(PO4)- + H2O + log_k -6.67 #97LIU/BYR + -analytic -66.7E-1 00E+0 00E+0 00E+0 00E+0 Sn(cr,alfa) -Sn = +1.000Sn+2 +2.000e- - log_k +4.82 - delta_h -7.637 #kJ/mol +Sn = Sn+2 + 2 e- + log_k 4.82 + delta_h -7.637 #kJ/mol # Enthalpy of formation: -1.980 kJ/mol 12GAM/GAJ - -analytic 34.82055E-1 00.00000E+0 39.89083E+1 00.00000E+0 00.00000E+0 + -analytic 34.82055E-1 00E+0 39.89083E+1 00E+0 00E+0 Sn(cr,beta) -Sn = +1.000Sn+2 +2.000e- - log_k +4.80 - delta_h -9.617 #kJ/mol +Sn = Sn+2 + 2 e- + log_k 4.8 + delta_h -9.617 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 89COX/WAG - -analytic 31.15174E-1 00.00000E+0 50.23309E+1 00.00000E+0 00.00000E+0 + -analytic 31.15174E-1 00E+0 50.23309E+1 00E+0 00E+0 Sn(OH)4(s) -Sn(OH)4 = +1.000Sn+4 -4.000H+ +4.000H2O - log_k -1.28 #70BAR/KLI in 01SEB/POT; Uncertainty to cover available data. - -analytic -12.80000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Sn(OH)4 = Sn+4 - 4 H+ + 4 H2O + log_k -1.28 #70BAR/KLI in 01SEB/POT; Uncertainty to cover available data. + -analytic -12.8E-1 00E+0 00E+0 00E+0 00E+0 Sn(OH)Cl(s) -Sn(OH)Cl = +1.000Sn+2 -1.000H+ +1.000Cl- +1.000H2O - log_k -2.42 #30RAN/MUR recalculated in 99LOT/OCH - -analytic -24.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Sn(OH)Cl = Sn+2 - H+ + Cl- + H2O + log_k -2.42 #30RAN/MUR recalculated in 99LOT/OCH + -analytic -24.2E-1 00E+0 00E+0 00E+0 00E+0 SnO2(am) -SnO2 = +1.000Sn+4 -4.000H+ +2.000H2O - log_k -14.77 - -analytic -14.77000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +SnO2 = Sn+4 - 4 H+ + 2 H2O + log_k -14.77 + -analytic -14.77E+0 00E+0 00E+0 00E+0 00E+0 SnSe(alfa) -SnSe = +1.000Sn+2 -1.000H+ +1.000HSe- - log_k -21.67 - delta_h +114.183 #kJ/mol +SnSe = Sn+2 - H+ + HSe- + log_k -21.67 + delta_h 114.183 #kJ/mol # Enthalpy of formation: -109.500 kJ/mol 05OLI/NOL - -analytic -16.65997E-1 00.00000E+0 -59.64193E+2 00.00000E+0 00.00000E+0 + -analytic -16.65997E-1 00E+0 -59.64193E+2 00E+0 00E+0 SnSe2(s) -SnSe2 = +1.000Sn+2 -2.000H+ -2.000e- +2.000HSe- - log_k -30.79 - delta_h +133.883 #kJ/mol +SnSe2 = Sn+2 - 2 H+ - 2 e- + 2 HSe- + log_k -30.79 + delta_h 133.883 #kJ/mol # Enthalpy of formation: -114.900 kJ/mol 05OLI/NOL - -analytic -73.34705E-1 00.00000E+0 -69.93196E+2 00.00000E+0 00.00000E+0 + -analytic -73.34705E-1 00E+0 -69.93196E+2 00E+0 00E+0 Soddyite -(UO2)2SiO4:2H2O = +2.000UO2+2 -4.000H+ +1.000H4(SiO4) +2.000H2O - log_k +5.75 #20GRE/GAO - -analytic 57.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +(UO2)2SiO4:2H2O = 2 UO2+2 - 4 H+ + H4(SiO4) + 2 H2O + log_k 5.75 #20GRE/GAO + -analytic 57.5E-1 00E+0 00E+0 00E+0 00E+0 Sodium-compreignacite -Na2(UO2)6O4(OH)6:7H2O = +2.000Na+ +6.000UO2+2 -14.000H+ +17.000H2O - log_k +39.40 #08GOR/FEI - delta_h -517.390 #kJ/mol +Na2(UO2)6O4(OH)6:7H2O = 2 Na+ + 6 UO2+2 - 14 H+ + 17 H2O + log_k 39.4 #08GOR/FEI + delta_h -517.39 #kJ/mol # Enthalpy of formation: -10936.400kJ/mol 06KUB/HEL - -analytic -51.24284E+0 00.00000E+0 27.02516E+3 00.00000E+0 00.00000E+0 + -analytic -51.24284E+0 00E+0 27.02516E+3 00E+0 00E+0 Sphaerocobaltite -CoCO3 = +1.000Co+2 +1.000CO3-2 - log_k -11.20 #99GRA2 - delta_h -9.421 #kJ/mol -# Enthalpy of formation: -723.409 kJ/mol - -analytic -12.85049E+0 00.00000E+0 49.20931E+1 00.00000E+0 00.00000E+0 +CoCO3 = Co+2 + CO3-2 + log_k -11.2 #99GRA2 + delta_h -9.421 #kJ/mol +# Enthalpy of formation: -723.409 kJ/mol + -analytic -12.85049E+0 00E+0 49.20931E+1 00E+0 00E+0 Sr(cr) -Sr = +1.000Sr+2 +2.000e- - log_k +98.79 - delta_h -550.900 #kJ/mol +Sr = Sr+2 + 2 e- + log_k 98.79 + delta_h -550.9 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 98CHA - -analytic 22.76463E-1 00.00000E+0 28.77551E+3 00.00000E+0 00.00000E+0 + -analytic 22.76463E-1 00E+0 28.77551E+3 00E+0 00E+0 Sr(HPO4)(s) -Sr(HPO4) = +1.000Sr+2 -1.000H+ +1.000H2(PO4)- - log_k +0.28 #97MAR/SMI - delta_h -19.487 #kJ/mol -# Enthalpy of formation: -1834.013 kJ/mol - -analytic -31.33976E-1 00.00000E+0 10.17877E+2 00.00000E+0 00.00000E+0 +Sr(HPO4) = Sr+2 - H+ + H2(PO4)- + log_k 0.28 #97MAR/SMI + delta_h -19.487 #kJ/mol +# Enthalpy of formation: -1834.013 kJ/mol + -analytic -31.33976E-1 00E+0 10.17877E+2 00E+0 00E+0 Sr(NO3)2(cr) -Sr(NO3)2 = +1.000Sr+2 +2.000NO3- - log_k +0.40 - delta_h +17.760 #kJ/mol +Sr(NO3)2 = Sr+2 + 2 NO3- + log_k 0.4 + delta_h 17.76 #kJ/mol # Enthalpy of formation: -982.360 kJ/mol 92GRE/FUG - -analytic 35.11418E-1 00.00000E+0 -92.76694E+1 00.00000E+0 00.00000E+0 + -analytic 35.11418E-1 00E+0 -92.76694E+1 00E+0 00E+0 Sr(NO3)2:2H2O(s) -Sr(NO3)2:2H2O = +1.000Sr+2 +2.000NO3- +2.000H2O - log_k +0.05 #25/08/1994 - -analytic 50.00000E-3 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Sr(NO3)2:2H2O = Sr+2 + 2 NO3- + 2 H2O + log_k 0.05 #25/08/1994 + -analytic 50E-3 00E+0 00E+0 00E+0 00E+0 Sr(NO3)2:4H2O(s) -Sr(NO3)2:4H2O = +1.000Sr+2 +2.000NO3- +4.000H2O - log_k -0.87 #96FAL/REA - -analytic -87.00000E-2 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Sr(NO3)2:4H2O = Sr+2 + 2 NO3- + 4 H2O + log_k -0.87 #96FAL/REA + -analytic -87E-2 00E+0 00E+0 00E+0 00E+0 Sr(OH)2(s) -Sr(OH)2 = +1.000Sr+2 -2.000H+ +2.000H2O - log_k +27.51 - delta_h -153.670 #kJ/mol +Sr(OH)2 = Sr+2 - 2 H+ + 2 H2O + log_k 27.51 + delta_h -153.67 #kJ/mol # Enthalpy of formation: -968.890 kJ/mol 98CHA - -analytic 58.81716E-2 00.00000E+0 80.26743E+2 00.00000E+0 00.00000E+0 + -analytic 58.81716E-2 00E+0 80.26743E+2 00E+0 00E+0 Sr(OH)2:8H2O(s) -Sr(OH)2:8H2O = +1.000Sr+2 -2.000H+ +10.000H2O - log_k +24.32 #98FEL/DIX - delta_h -57.000 #kJ/mol +Sr(OH)2:8H2O = Sr+2 - 2 H+ + 10 H2O + log_k 24.32 #98FEL/DIX + delta_h -57 #kJ/mol # Enthalpy of formation: -3352.200 kJ/mol 82WAG/EVA - -analytic 14.33403E+0 00.00000E+0 29.77317E+2 00.00000E+0 00.00000E+0 + -analytic 14.33403E+0 00E+0 29.77317E+2 00E+0 00E+0 Sr(SeO3)(cr) -Sr(SeO3) = +1.000Sr+2 +1.000SeO3-2 - log_k -6.30 #05OLI/NOL - delta_h -6.160 #kJ/mol +Sr(SeO3) = Sr+2 + SeO3-2 + log_k -6.3 #05OLI/NOL + delta_h -6.16 #kJ/mol # Enthalpy of formation: -1051.900 kJ/mol 05OLI/NOL - -analytic -73.79186E-1 00.00000E+0 32.17592E+1 00.00000E+0 00.00000E+0 + -analytic -73.79186E-1 00E+0 32.17592E+1 00E+0 00E+0 Sr(SeO4)(s) -Sr(SeO4) = +1.000Sr+2 +1.000SeO4-2 - log_k -4.35 #Original source 59SEL/ZUB recalculated in 05OLI/NOL - delta_h -21.841 #kJ/mol -# Enthalpy of formation: -1132.559 kJ/mol - -analytic -81.76379E-1 00.00000E+0 11.40835E+2 00.00000E+0 00.00000E+0 +Sr(SeO4) = Sr+2 + SeO4-2 + log_k -4.35 #Original source 59SEL/ZUB recalculated in 05OLI/NOL + delta_h -21.841 #kJ/mol +# Enthalpy of formation: -1132.559 kJ/mol + -analytic -81.76379E-1 00E+0 11.40835E+2 00E+0 00E+0 Sr2SiO4(s) -Sr2SiO4 = +2.000Sr+2 -4.000H+ +1.000H4(SiO4) - log_k +43.25 - -analytic 43.25000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Sr2SiO4 = 2 Sr+2 - 4 H+ + H4(SiO4) + log_k 43.25 + -analytic 43.25E+0 00E+0 00E+0 00E+0 00E+0 Sr3(AsO4)2(s) -Sr3(AsO4)2 = +3.000Sr+2 +2.000AsO4-3 - log_k -16.08 - delta_h -109.504 #kJ/mol -# Enthalpy of formation: -3319.478 kJ/mol - -analytic -35.26428E+0 00.00000E+0 57.19792E+2 00.00000E+0 00.00000E+0 +Sr3(AsO4)2 = 3 Sr+2 + 2 AsO4-3 + log_k -16.08 + delta_h -109.504 #kJ/mol +# Enthalpy of formation: -3319.478 kJ/mol + -analytic -35.26428E+0 00E+0 57.19792E+2 00E+0 00E+0 Sr3(PO4)2(s) -Sr3(PO4)2 = +3.000Sr+2 -4.000H+ +2.000H2(PO4)- - log_k +10.53 #06BLA/IGN - delta_h -147.900 #kJ/mol +Sr3(PO4)2 = 3 Sr+2 - 4 H+ + 2 H2(PO4)- + log_k 10.53 #06BLA/IGN + delta_h -147.9 #kJ/mol # Enthalpy of formation: -4110.000 kJ/mol 97KHA/JEM - -analytic -15.38097E+0 00.00000E+0 77.25355E+2 00.00000E+0 00.00000E+0 + -analytic -15.38097E+0 00E+0 77.25355E+2 00E+0 00E+0 Sr5(PO4)3(OH)(s) -Sr5(PO4)3(OH) = +5.000Sr+2 -7.000H+ +3.000H2(PO4)- +1.000H2O - log_k +7.17 #05KIM/PAR - delta_h -261.630 #kJ/mol +Sr5(PO4)3(OH) = 5 Sr+2 - 7 H+ + 3 H2(PO4)- + H2O + log_k 7.17 #05KIM/PAR + delta_h -261.63 #kJ/mol # Enthalpy of formation: -6686.500 kJ/mol 95JEM/CHE - -analytic -38.66561E+0 00.00000E+0 13.66589E+3 00.00000E+0 00.00000E+0 + -analytic -38.66561E+0 00E+0 13.66589E+3 00E+0 00E+0 SrBr2(s) -SrBr2 = +1.000Sr+2 +2.000Br- - log_k +12.50 #96FAL/REA - -analytic 12.50000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +SrBr2 = Sr+2 + 2 Br- + log_k 12.5 #96FAL/REA + -analytic 12.5E+0 00E+0 00E+0 00E+0 00E+0 SrBr2:6H2O(s) -SrBr2:6H2O = +1.000Sr+2 +2.000Br- +6.000H2O - log_k +2.82 #96FAL/REA - -analytic 28.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +SrBr2:6H2O = Sr+2 + 2 Br- + 6 H2O + log_k 2.82 #96FAL/REA + -analytic 28.2E-1 00E+0 00E+0 00E+0 00E+0 SrBr2:H2O(s) -SrBr2:H2O = +1.000Sr+2 +2.000Br- +1.000H2O - log_k +8.80 #96FAL/REA - -analytic 88.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +SrBr2:H2O = Sr+2 + 2 Br- + H2O + log_k 8.8 #96FAL/REA + -analytic 88E-1 00E+0 00E+0 00E+0 00E+0 SrCl2(s) -SrCl2 = +1.000Sr+2 +2.000Cl- - log_k +8.12 - delta_h -56.210 #kJ/mol +SrCl2 = Sr+2 + 2 Cl- + log_k 8.12 + delta_h -56.21 #kJ/mol # Enthalpy of formation: -828.850 kJ/mol 98CHA - -analytic -17.27569E-1 00.00000E+0 29.36053E+2 00.00000E+0 00.00000E+0 + -analytic -17.27569E-1 00E+0 29.36053E+2 00E+0 00E+0 SrCl2:2H2O(s) -SrCl2:2H2O = +1.000Sr+2 +2.000Cl- +2.000H2O - log_k +3.47 - delta_h -18.720 #kJ/mol +SrCl2:2H2O = Sr+2 + 2 Cl- + 2 H2O + log_k 3.47 + delta_h -18.72 #kJ/mol # Enthalpy of formation: -1438.000 kJ/mol 82WAG/EVA - -analytic 19.03968E-2 00.00000E+0 97.78137E+1 00.00000E+0 00.00000E+0 + -analytic 19.03968E-2 00E+0 97.78137E+1 00E+0 00E+0 SrCl2:6H2O(s) -SrCl2:6H2O = +1.000Sr+2 +2.000Cl- +6.000H2O - log_k +1.61 - delta_h +23.760 #kJ/mol +SrCl2:6H2O = Sr+2 + 2 Cl- + 6 H2O + log_k 1.61 + delta_h 23.76 #kJ/mol # Enthalpy of formation: -2623.800 kJ/mol 82WAG/EVA - -analytic 57.72573E-1 00.00000E+0 -12.41071E+2 00.00000E+0 00.00000E+0 + -analytic 57.72573E-1 00E+0 -12.41071E+2 00E+0 00E+0 SrCl2:H2O(s) -SrCl2:H2O = +1.000Sr+2 +2.000Cl- +1.000H2O - log_k +4.91 - delta_h -34.090 #kJ/mol +SrCl2:H2O = Sr+2 + 2 Cl- + H2O + log_k 4.91 + delta_h -34.09 #kJ/mol # Enthalpy of formation: -1136.800 kJ/mol 82WAG/EVA - -analytic -10.62312E-1 00.00000E+0 17.80645E+2 00.00000E+0 00.00000E+0 + -analytic -10.62312E-1 00E+0 17.80645E+2 00E+0 00E+0 SrCrO4(s) -SrCrO4 = +1.000Sr+2 +1.000CrO4-2 - log_k -4.65 #97MAR/SMI - delta_h -10.125 #kJ/mol 97MAR/SMI -# Enthalpy of formation: -1419.775 kJ/mol - -analytic -64.23824E-1 00.00000E+0 52.88656E+1 00.00000E+0 00.00000E+0 +SrCrO4 = Sr+2 + CrO4-2 + log_k -4.65 #97MAR/SMI + delta_h -10.125 #kJ/mol 97MAR/SMI +# Enthalpy of formation: -1419.775 kJ/mol + -analytic -64.23824E-1 00E+0 52.88656E+1 00E+0 00E+0 SrF2(cr) -SrF2 = +1.000Sr+2 +2.000F- - log_k -8.54 #96FAL/REA - -analytic -85.40000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +SrF2 = Sr+2 + 2 F- + log_k -8.54 #96FAL/REA + -analytic -85.4E-1 00E+0 00E+0 00E+0 00E+0 SrMoO4(s) -SrMoO4 = +1.000Sr+2 +1.000MoO4-2 - log_k -6.59 #54RAO in 74OHA/KEN - -analytic -65.90000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +SrMoO4 = Sr+2 + MoO4-2 + log_k -6.59 #54RAO in 74OHA/KEN + -analytic -65.9E-1 00E+0 00E+0 00E+0 00E+0 SrO(cr) -SrO = +1.000Sr+2 -2.000H+ +1.000H2O - log_k +41.98 - delta_h -244.690 #kJ/mol +SrO = Sr+2 - 2 H+ + H2O + log_k 41.98 + delta_h -244.69 #kJ/mol # Enthalpy of formation: -592.040 kJ/mol 98CHA - -analytic -88.78479E-2 00.00000E+0 12.78105E+3 00.00000E+0 00.00000E+0 + -analytic -88.78479E-2 00E+0 12.78105E+3 00E+0 00E+0 SrS(s) -SrS = +1.000Sr+2 -1.000H+ +1.000HS- - log_k +14.68 - delta_h -93.570 #kJ/mol +SrS = Sr+2 - H+ + HS- + log_k 14.68 + delta_h -93.57 #kJ/mol # Enthalpy of formation: -473.630 kJ/mol 82WAG/EVA - -analytic -17.12760E-1 00.00000E+0 48.87501E+2 00.00000E+0 00.00000E+0 + -analytic -17.1276E-1 00E+0 48.87501E+2 00E+0 00E+0 SrSiO3(s) -SrSiO3 = +1.000Sr+2 -2.000H+ +1.000H4(SiO4) -1.000H2O - log_k +13.16 - delta_h -80.278 #kJ/mol +SrSiO3 = Sr+2 - 2 H+ + H4(SiO4) - H2O + log_k 13.16 + delta_h -80.278 #kJ/mol # Enthalpy of formation: -1645.986 kJ/mol 74NAU/RYZ - -analytic -90.41019E-2 00.00000E+0 41.93212E+2 00.00000E+0 00.00000E+0 + -analytic -90.41019E-2 00E+0 41.93212E+2 00E+0 00E+0 SrZrSi2O7(cr) -SrZrSi2O7 = +1.000Sr+2 -6.000H+ +2.000H4(SiO4) +1.000Zr+4 -1.000H2O - log_k +5.20 - delta_h -155.158 #kJ/mol +SrZrSi2O7 = Sr+2 - 6 H+ + 2 H4(SiO4) + Zr+4 - H2O + log_k 5.2 + delta_h -155.158 #kJ/mol # Enthalpy of formation: -3640.800 kJ/mol 05BRO/CUR - -analytic -21.98251E+0 00.00000E+0 81.04467E+2 00.00000E+0 00.00000E+0 + -analytic -21.98251E+0 00E+0 81.04467E+2 00E+0 00E+0 Stellerite -Ca2Al4Si14O36:14H2O = +2.000Ca+2 +4.000Al+3 -16.000H+ +14.000H4(SiO4) -6.000H2O - log_k +6.92 - delta_h -325.096 #kJ/mol +Ca2Al4Si14O36:14H2O = 2 Ca+2 + 4 Al+3 - 16 H+ + 14 H4(SiO4) - 6 H2O + log_k 6.92 + delta_h -325.096 #kJ/mol # Enthalpy of formation: -21656.240kJ/mol 01FRI/NEU - -analytic -50.03437E+0 00.00000E+0 16.98095E+3 00.00000E+0 00.00000E+0 - -Vm 666.500 + -analytic -50.03437E+0 00E+0 16.98095E+3 00E+0 00E+0 + -Vm 666.5 Stibnite -Sb2S3 = +3.000H+ +3.000HS- +2.000Sb(OH)3 -6.000H2O - log_k -56.03 - delta_h +269.694 #kJ/mol +Sb2S3 = 3 H+ + 3 HS- + 2 Sb(OH)3 - 6 H2O + log_k -56.03 + delta_h 269.694 #kJ/mol # Enthalpy of formation: -151.400 kJ/mol 95ROB/HEM - -analytic -87.81639E-1 00.00000E+0 -14.08710E+3 00.00000E+0 00.00000E+0 + -analytic -87.81639E-1 00E+0 -14.0871E+3 00E+0 00E+0 Stilbite -NaCa2(Al5Si13)O36:16H2O = +2.000Ca+2 +1.000Na+ +5.000Al+3 -20.000H+ +13.000H4(SiO4) - log_k +22.97 - delta_h -434.152 #kJ/mol +NaCa2(Al5Si13)O36:16H2O = 2 Ca+2 + Na+ + 5 Al+3 - 20 H+ + 13 H4(SiO4) + log_k 22.97 + delta_h -434.152 #kJ/mol # Enthalpy of formation: -22579.710kJ/mol 01FRI/NEU - -analytic -53.09017E+0 00.00000E+0 22.67734E+3 00.00000E+0 00.00000E+0 - -Vm 664.700 + -analytic -53.09017E+0 00E+0 22.67734E+3 00E+0 00E+0 + -Vm 664.7 Stilleite -ZnSe = +1.000Zn+2 -1.000H+ +1.000HSe- - log_k -12.05 - delta_h +36.910 #kJ/mol +ZnSe = Zn+2 - H+ + HSe- + log_k -12.05 + delta_h 36.91 #kJ/mol # Enthalpy of formation: -176.000 kJ/mol 05OLI/NOL - -analytic -55.83646E-1 00.00000E+0 -19.27944E+2 00.00000E+0 00.00000E+0 + -analytic -55.83646E-1 00E+0 -19.27944E+2 00E+0 00E+0 Stratlingite -Ca2Al2SiO3(OH)8:4H2O = +2.000Ca+2 +2.000Al+3 -10.000H+ +1.000H4(SiO4) +11.000H2O - log_k +49.66 #10BLA/BOU2 - delta_h -397.949 #kJ/mol -# Enthalpy of formation: -6370.171 kJ/mol - -analytic -20.05767E+0 00.00000E+0 20.78632E+3 00.00000E+0 00.00000E+0 - -Vm 215.630 +Ca2Al2SiO3(OH)8:4H2O = 2 Ca+2 + 2 Al+3 - 10 H+ + H4(SiO4) + 11 H2O + log_k 49.66 #10BLA/BOU2 + delta_h -397.949 #kJ/mol +# Enthalpy of formation: -6370.171 kJ/mol + -analytic -20.05767E+0 00E+0 20.78632E+3 00E+0 00E+0 + -Vm 215.63 Strontianite -Sr(CO3) = +1.000Sr+2 +1.000CO3-2 - log_k -9.27 #84BUS/PLU - delta_h -0.366 #kJ/mol -# Enthalpy of formation: -1225.765 kJ/mol - -analytic -93.34120E-1 00.00000E+0 19.11751E+0 00.00000E+0 00.00000E+0 +Sr(CO3) = Sr+2 + CO3-2 + log_k -9.27 #84BUS/PLU + delta_h -0.366 #kJ/mol +# Enthalpy of formation: -1225.765 kJ/mol + -analytic -93.3412E-1 00E+0 19.11751E+0 00E+0 00E+0 Sudoite -Mg2Al4Si3O10(OH)8 = +2.000Mg+2 +4.000Al+3 -16.000H+ +3.000H4(SiO4) +6.000H2O - log_k +37.93 - delta_h -530.892 #kJ/mol +Mg2Al4Si3O10(OH)8 = 2 Mg+2 + 4 Al+3 - 16 H+ + 3 H4(SiO4) + 6 H2O + log_k 37.93 + delta_h -530.892 #kJ/mol # Enthalpy of formation: -8655.270 kJ/mol 05VID/PAR - -analytic -55.07829E+0 00.00000E+0 27.73042E+3 00.00000E+0 00.00000E+0 - -Vm 205.100 + -analytic -55.07829E+0 00E+0 27.73042E+3 00E+0 00E+0 + -Vm 205.1 Sylvite -KCl = +1.000K+ +1.000Cl- - log_k +0.87 - delta_h +17.460 #kJ/mol +KCl = K+ + Cl- + log_k 0.87 + delta_h 17.46 #kJ/mol # Enthalpy of formation: -436.680 kJ/mol 98CHA - -analytic 39.28861E-1 00.00000E+0 -91.19993E+1 00.00000E+0 00.00000E+0 - -Vm 37.520 + -analytic 39.28861E-1 00E+0 -91.19993E+1 00E+0 00E+0 + -Vm 37.52 Syngenite -K2Ca(SO4)2:6H2O = +1.000Ca+2 +2.000K+ +2.000SO4-2 +6.000H2O - log_k -7.45 #84HAR/MOL - -analytic -74.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +K2Ca(SO4)2:6H2O = Ca+2 + 2 K+ + 2 SO4-2 + 6 H2O + log_k -7.45 #84HAR/MOL + -analytic -74.5E-1 00E+0 00E+0 00E+0 00E+0 Tachyhydrite -Mg2CaCl6:12H2O = +1.000Ca+2 +2.000Mg+2 +6.000Cl- +12.000H2O - log_k +17.38 #84HAR/MOL - -analytic 17.38000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Mg2CaCl6:12H2O = Ca+2 + 2 Mg+2 + 6 Cl- + 12 H2O + log_k 17.38 #84HAR/MOL + -analytic 17.38E+0 00E+0 00E+0 00E+0 00E+0 Talc -Mg3Si4O10(OH)2 = +3.000Mg+2 -6.000H+ +4.000H4(SiO4) -4.000H2O - log_k +24.92 - delta_h -210.356 #kJ/mol +Mg3Si4O10(OH)2 = 3 Mg+2 - 6 H+ + 4 H4(SiO4) - 4 H2O + log_k 24.92 + delta_h -210.356 #kJ/mol # Enthalpy of formation: -5892.100 kJ/mol 01KAH/MAR - -analytic -11.93279E+0 00.00000E+0 10.98766E+3 00.00000E+0 00.00000E+0 - -Vm 136.200 + -analytic -11.93279E+0 00E+0 10.98766E+3 00E+0 00E+0 + -Vm 136.2 Tc(cr) -Tc = +1.000TcO(OH)2 +4.000H+ +4.000e- -3.000H2O - log_k -24.34 - delta_h +108.247 #kJ/mol +Tc = TcO(OH)2 + 4 H+ + 4 e- - 3 H2O + log_k -24.34 + delta_h 108.247 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 99RAR/RAN - -analytic -53.75940E-1 00.00000E+0 -56.54135E+2 00.00000E+0 00.00000E+0 + -analytic -53.7594E-1 00E+0 -56.54135E+2 00E+0 00E+0 Tc2O7(cr) -Tc2O7 = +2.000H+ +2.000TcO4- -1.000H2O - log_k +15.31 - delta_h -46.470 #kJ/mol +Tc2O7 = 2 H+ + 2 TcO4- - H2O + log_k 15.31 + delta_h -46.47 #kJ/mol # Enthalpy of formation: -1126.500 kJ/mol 99RAR/RAN - -analytic 71.68805E-1 00.00000E+0 24.27297E+2 00.00000E+0 00.00000E+0 + -analytic 71.68805E-1 00E+0 24.27297E+2 00E+0 00E+0 Tc2O7:H2O(s) -Tc2O7:H2O = +2.000H+ +2.000TcO4- - log_k +14.11 - delta_h -44.654 #kJ/mol +Tc2O7:H2O = 2 H+ + 2 TcO4- + log_k 14.11 + delta_h -44.654 #kJ/mol # Enthalpy of formation: -1414.146 kJ/mol 99RAR/RAN - -analytic 62.86955E-1 00.00000E+0 23.32441E+2 00.00000E+0 00.00000E+0 + -analytic 62.86955E-1 00E+0 23.32441E+2 00E+0 00E+0 TcO2(aged) -TcO2 = +1.000TcO(OH)2 -1.000H2O - log_k -8.72 #20GRE/GAO - -analytic -87.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +TcO2 = TcO(OH)2 - H2O + log_k -8.72 #20GRE/GAO + -analytic -87.2E-1 00E+0 00E+0 00E+0 00E+0 TcO2(cr) -TcO2 = +1.000TcO(OH)2 -1.000H2O - log_k -9.15 #97NGU/LAN - delta_h -5.613 #kJ/mol +TcO2 = TcO(OH)2 - H2O + log_k -9.15 #97NGU/LAN + delta_h -5.613 #kJ/mol # Enthalpy of formation: -457.800 kJ/mol 20GRE/GAO - -analytic -10.13336E+0 00.00000E+0 29.31874E+1 00.00000E+0 00.00000E+0 + -analytic -10.13336E+0 00E+0 29.31874E+1 00E+0 00E+0 TcO2(fresh) -TcO2 = +1.000TcO(OH)2 -1.000H2O - log_k -7.66 #20GRE/GAO - -analytic -76.60000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +TcO2 = TcO(OH)2 - H2O + log_k -7.66 #20GRE/GAO + -analytic -76.6E-1 00E+0 00E+0 00E+0 00E+0 Th(cr) -Th = +1.000Th+4 +4.000e- - log_k +123.47 - delta_h -768.700 #kJ/mol +Th = Th+4 + 4 e- + log_k 123.47 + delta_h -768.7 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 09RAN/FUG - -analytic -11.20046E+0 00.00000E+0 40.15200E+3 00.00000E+0 00.00000E+0 + -analytic -11.20046E+0 00E+0 40.152E+3 00E+0 00E+0 Th(HPO4)2(s) -Th(HPO4)2 = +1.000Th+4 -2.000H+ +2.000H2(PO4)- - log_k -16.11 #Estimated from An(IV) correlations - -analytic -16.11000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Th(HPO4)2 = Th+4 - 2 H+ + 2 H2(PO4)- + log_k -16.11 #Estimated from An(IV) correlations + -analytic -16.11E+0 00E+0 00E+0 00E+0 00E+0 Th(SO4)2:9H2O(cr) -Th(SO4)2:9H2O = +1.000Th+4 +2.000SO4-2 +9.000H2O - log_k -11.25 #09RAN/FUG - -analytic -11.25000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Th(SO4)2:9H2O = Th+4 + 2 SO4-2 + 9 H2O + log_k -11.25 #09RAN/FUG + -analytic -11.25E+0 00E+0 00E+0 00E+0 00E+0 Thenardite -Na2SO4 = +2.000Na+ +1.000SO4-2 - log_k -0.36 - delta_h -2.200 #kJ/mol +Na2SO4 = 2 Na+ + SO4-2 + log_k -0.36 + delta_h -2.2 #kJ/mol # Enthalpy of formation: -1387.820 kJ/mol 98CHA - -analytic -74.54235E-2 00.00000E+0 11.49140E+1 00.00000E+0 00.00000E+0 - -Vm 53.330 + -analytic -74.54235E-2 00E+0 11.4914E+1 00E+0 00E+0 + -Vm 53.33 Thermonatrite -Na2(CO3):H2O = +2.000Na+ +1.000CO3-2 +1.000H2O - log_k +0.48 #84HAR/MOL - delta_h -12.040 #kJ/mol +Na2(CO3):H2O = 2 Na+ + CO3-2 + H2O + log_k 0.48 #84HAR/MOL + delta_h -12.04 #kJ/mol # Enthalpy of formation: -1429.700 kJ/mol 82VAN - -analytic -16.29317E-1 00.00000E+0 62.88930E+1 00.00000E+0 00.00000E+0 + -analytic -16.29317E-1 00E+0 62.8893E+1 00E+0 00E+0 ThF4(cr) -ThF4 = +1.000Th+4 +4.000F- - log_k -30.63 - delta_h +74.611 #kJ/mol -# Enthalpy of formation: -2184.710 kJ/mol - -analytic -17.55871E+0 00.00000E+0 -38.97204E+2 00.00000E+0 00.00000E+0 +ThF4 = Th+4 + 4 F- + log_k -30.63 + delta_h 74.611 #kJ/mol +# Enthalpy of formation: -2184.710 kJ/mol + -analytic -17.55871E+0 00E+0 -38.97204E+2 00E+0 00E+0 ThO2(aged) -ThO2 = +1.000Th+4 -4.000H+ +2.000H2O - log_k +8.50 #09RAN/FUG - -analytic 85.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +ThO2 = Th+4 - 4 H+ + 2 H2O + log_k 8.5 #09RAN/FUG + -analytic 85E-1 00E+0 00E+0 00E+0 00E+0 ThO2(coll) -ThO2 = +1.000Th+4 -4.000H+ +2.000H2O - log_k +11.10 #09RAN/FUG - -analytic 11.10000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +ThO2 = Th+4 - 4 H+ + 2 H2O + log_k 11.1 #09RAN/FUG + -analytic 11.1E+0 00E+0 00E+0 00E+0 00E+0 ThO2(cr) -ThO2 = +1.000Th+4 -4.000H+ +2.000H2O - log_k +1.77 - delta_h -113.960 #kJ/mol +ThO2 = Th+4 - 4 H+ + 2 H2O + log_k 1.77 + delta_h -113.96 #kJ/mol # Enthalpy of formation: -1226.400 kJ/mol 09RAN/FUG - -analytic -18.19493E+0 00.00000E+0 59.52545E+2 00.00000E+0 00.00000E+0 + -analytic -18.19493E+0 00E+0 59.52545E+2 00E+0 00E+0 ThO2(fresh) -ThO2 = +1.000Th+4 -4.000H+ +2.000H2O - log_k +9.30 #09RAN/FUG - -analytic 93.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +ThO2 = Th+4 - 4 H+ + 2 H2O + log_k 9.3 #09RAN/FUG + -analytic 93E-1 00E+0 00E+0 00E+0 00E+0 ThO2(mcr) -ThO2 = +1.000Th+4 -4.000H+ +2.000H2O - log_k +3.00 #09RAN/FUG - -analytic 30.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +ThO2 = Th+4 - 4 H+ + 2 H2O + log_k 3 #09RAN/FUG + -analytic 30E-1 00E+0 00E+0 00E+0 00E+0 Tobermorite-11A -Ca5Si6O16.5(OH):5H2O = +5.000Ca+2 -10.000H+ +6.000H4(SiO4) -1.500H2O - log_k +65.58 #10BLA/BOU1 - delta_h -372.499 #kJ/mol +Ca5Si6O16.5(OH):5H2O = 5 Ca+2 - 10 H+ + 6 H4(SiO4) - 1.5 H2O + log_k 65.58 #10BLA/BOU1 + delta_h -372.499 #kJ/mol # Enthalpy of formation: -10680.920kJ/mol 00ZUE/FEH - -analytic 32.09765E-2 00.00000E+0 19.45698E+3 00.00000E+0 00.00000E+0 - -Vm 286.190 + -analytic 32.09765E-2 00E+0 19.45698E+3 00E+0 00E+0 + -Vm 286.19 Tobermorite-14A -Ca5Si6O16.5(OH):10H2O = +5.000Ca+2 -10.000H+ +6.000H4(SiO4) +3.500H2O - log_k +62.94 #10BLA/BOU1 - delta_h -307.419 #kJ/mol +Ca5Si6O16.5(OH):10H2O = 5 Ca+2 - 10 H+ + 6 H4(SiO4) + 3.5 H2O + log_k 62.94 #10BLA/BOU1 + delta_h -307.419 #kJ/mol # Enthalpy of formation: -12175.150kJ/mol 10BLA/BOU1 - -analytic 90.82503E-1 00.00000E+0 16.05761E+3 00.00000E+0 00.00000E+0 - -Vm 351.300 + -analytic 90.82503E-1 00E+0 16.05761E+3 00E+0 00E+0 + -Vm 351.3 Trevorite -Fe2NiO4 = +2.000Fe+3 +1.000Ni+2 -8.000H+ +4.000H2O - log_k +9.43 - delta_h -217.410 #kJ/mol -# Enthalpy of formation: -1081.032 kJ/mol - -analytic -28.65860E+0 00.00000E+0 11.35612E+3 00.00000E+0 00.00000E+0 +Fe2NiO4 = 2 Fe+3 + Ni+2 - 8 H+ + 4 H2O + log_k 9.43 + delta_h -217.41 #kJ/mol +# Enthalpy of formation: -1081.032 kJ/mol + -analytic -28.6586E+0 00E+0 11.35612E+3 00E+0 00E+0 Troilite -FeS = +1.000Fe+2 -1.000H+ +1.000HS- - log_k -3.99 - delta_h -5.685 #kJ/mol +FeS = Fe+2 - H+ + HS- + log_k -3.99 + delta_h -5.685 #kJ/mol # Enthalpy of formation: -100.910 kJ/mol 20LEM/PAL - -analytic -49.85969E-1 00.00000E+0 29.69482E+1 00.00000E+0 00.00000E+0 + -analytic -49.85969E-1 00E+0 29.69482E+1 00E+0 00E+0 Trona -Na3H(CO3)2:2H2O = +3.000Na+ +1.000H+ +2.000CO3-2 +2.000H2O - log_k -11.38 #84HAR/MOL - delta_h +38.960 #kJ/mol +Na3H(CO3)2:2H2O = 3 Na+ + H+ + 2 CO3-2 + 2 H2O + log_k -11.38 #84HAR/MOL + delta_h 38.96 #kJ/mol # Enthalpy of formation: -2682.100 kJ/mol 82VAN - -analytic -45.54501E-1 00.00000E+0 -20.35023E+2 00.00000E+0 00.00000E+0 + -analytic -45.54501E-1 00E+0 -20.35023E+2 00E+0 00E+0 Truscottite -Ca7Si12O29(OH)4:H2O = +7.000Ca+2 -14.000H+ +12.000H4(SiO4) -14.000H2O - log_k +77.08 - delta_h -479.088 #kJ/mol +Ca7Si12O29(OH)4:H2O = 7 Ca+2 - 14 H+ + 12 H4(SiO4) - 14 H2O + log_k 77.08 + delta_h -479.088 #kJ/mol # Enthalpy of formation: -16854.620kJ/mol 10BLA/BOU1 - -analytic -68.52615E-1 00.00000E+0 25.02451E+3 00.00000E+0 00.00000E+0 - -Vm 478.730 + -analytic -68.52615E-1 00E+0 25.02451E+3 00E+0 00E+0 + -Vm 478.73 U(cr) -U = +1.000U+4 +4.000e- - log_k +92.83 - delta_h -591.200 #kJ/mol +U = U+4 + 4 e- + log_k 92.83 + delta_h -591.2 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 92GRE/FUG - -analytic -10.74379E+0 00.00000E+0 30.88053E+3 00.00000E+0 00.00000E+0 + -analytic -10.74379E+0 00E+0 30.88053E+3 00E+0 00E+0 U(HPO4)2:4H2O(s) -U(HPO4)2:4H2O = +1.000U+4 -2.000H+ +2.000H2(PO4)- +4.000H2O - log_k -16.07 #92GRE/FUG - delta_h -4.890 #kJ/mol -# Enthalpy of formation: -4334.828 kJ/mol - -analytic -16.92669E+0 00.00000E+0 25.54225E+1 00.00000E+0 00.00000E+0 +U(HPO4)2:4H2O = U+4 - 2 H+ + 2 H2(PO4)- + 4 H2O + log_k -16.07 #92GRE/FUG + delta_h -4.89 #kJ/mol +# Enthalpy of formation: -4334.828 kJ/mol + -analytic -16.92669E+0 00E+0 25.54225E+1 00E+0 00E+0 U(OH)2(SO4)(cr) -U(OH)2(SO4) = +1.000U+4 -2.000H+ +1.000SO4-2 +2.000H2O - log_k -3.17 #92GRE/FUG - -analytic -31.70000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +U(OH)2(SO4) = U+4 - 2 H+ + SO4-2 + 2 H2O + log_k -3.17 #92GRE/FUG + -analytic -31.7E-1 00E+0 00E+0 00E+0 00E+0 U(SO4)2(cr) -U(SO4)2 = +1.000U+4 +2.000SO4-2 - log_k -11.68 - delta_h -100.280 #kJ/mol +U(SO4)2 = U+4 + 2 SO4-2 + log_k -11.68 + delta_h -100.28 #kJ/mol # Enthalpy of formation: -2309.600 kJ/mol 92GRE/FUG - -analytic -29.24830E+0 00.00000E+0 52.37989E+2 00.00000E+0 00.00000E+0 + -analytic -29.2483E+0 00E+0 52.37989E+2 00E+0 00E+0 U(SO4)2:4H2O(cr) -U(SO4)2:4H2O = +1.000U+4 +2.000SO4-2 +4.000H2O - log_k -11.71 - delta_h -70.000 #kJ/mol +U(SO4)2:4H2O = U+4 + 2 SO4-2 + 4 H2O + log_k -11.71 + delta_h -70 #kJ/mol # Enthalpy of formation: -3483.200 kJ/mol 92GRE/FUG - -analytic -23.97347E+0 00.00000E+0 36.56355E+2 00.00000E+0 00.00000E+0 + -analytic -23.97347E+0 00E+0 36.56355E+2 00E+0 00E+0 U(SO4)2:8H2O(s) -U(SO4)2:8H2O = +1.000U+4 +2.000SO4-2 +8.000H2O - log_k -12.77 - delta_h -33.920 #kJ/mol +U(SO4)2:8H2O = U+4 + 2 SO4-2 + 8 H2O + log_k -12.77 + delta_h -33.92 #kJ/mol # Enthalpy of formation: -4662.600 kJ/mol 92GRE/FUG - -analytic -18.71253E+0 00.00000E+0 17.71765E+2 00.00000E+0 00.00000E+0 + -analytic -18.71253E+0 00E+0 17.71765E+2 00E+0 00E+0 U2O7Ba(cr) -U2O7Ba = +1.000Ba+2 +2.000UO2+2 -6.000H+ +3.000H2O - log_k +21.39 - delta_h -193.090 #kJ/mol +U2O7Ba = Ba+2 + 2 UO2+2 - 6 H+ + 3 H2O + log_k 21.39 + delta_h -193.09 #kJ/mol # Enthalpy of formation: -3237.200 kJ/mol 92GRE/FUG - -analytic -12.43792E+0 00.00000E+0 10.08579E+3 00.00000E+0 00.00000E+0 + -analytic -12.43792E+0 00E+0 10.08579E+3 00E+0 00E+0 U2O7Ba2(cr) -U2O7Ba2 = +2.000Ba+2 +2.000UO2+ -6.000H+ +3.000H2O - log_k +35.35 - delta_h -237.344 #kJ/mol +U2O7Ba2 = 2 Ba+2 + 2 UO2+ - 6 H+ + 3 H2O + log_k 35.35 + delta_h -237.344 #kJ/mol # Enthalpy of formation: -3740.000 kJ/mol 92GRE/FUG - -analytic -62.30884E-1 00.00000E+0 12.39734E+3 00.00000E+0 00.00000E+0 + -analytic -62.30884E-1 00E+0 12.39734E+3 00E+0 00E+0 U2O7Na2(s) -U2O7Na2 = +2.000Na+ +2.000UO2+2 -6.000H+ +3.000H2O - log_k +22.60 - delta_h -172.370 #kJ/mol +U2O7Na2 = 2 Na+ + 2 UO2+2 - 6 H+ + 3 H2O + log_k 22.6 + delta_h -172.37 #kJ/mol # Enthalpy of formation: -3203.800 kJ/mol 92GRE/FUG - -analytic -75.97928E-1 00.00000E+0 90.03512E+2 00.00000E+0 00.00000E+0 + -analytic -75.97928E-1 00E+0 90.03512E+2 00E+0 00E+0 U3As4(s) -U3As4 = +3.000UO2+2 +44.000H+ +38.000e- +4.000AsO4-3 -22.000H2O - log_k -86.09 - delta_h +398.700 #kJ/mol +U3As4 = 3 UO2+2 + 44 H+ + 38 e- + 4 AsO4-3 - 22 H2O + log_k -86.09 + delta_h 398.7 #kJ/mol # Enthalpy of formation: -720.000 kJ/mol 03GUI/FAN - -analytic -16.24076E+0 00.00000E+0 -20.82555E+3 00.00000E+0 00.00000E+0 + -analytic -16.24076E+0 00E+0 -20.82555E+3 00E+0 00E+0 UAs(s) -UAs = +1.000UO2+2 +12.000H+ +11.000e- +1.000AsO4-3 -6.000H2O - log_k -10.48 - delta_h +42.140 #kJ/mol +UAs = UO2+2 + 12 H+ + 11 e- + AsO4-3 - 6 H2O + log_k -10.48 + delta_h 42.14 #kJ/mol # Enthalpy of formation: -234.300 kJ/mol 03GUI/FAN - -analytic -30.97389E-1 00.00000E+0 -22.01125E+2 00.00000E+0 00.00000E+0 + -analytic -30.97389E-1 00E+0 -22.01125E+2 00E+0 00E+0 UAs2(s) -UAs2 = +1.000UO2+2 +20.000H+ +16.000e- +2.000AsO4-3 -10.000H2O - log_k -65.68 - delta_h +315.020 #kJ/mol +UAs2 = UO2+2 + 20 H+ + 16 e- + 2 AsO4-3 - 10 H2O + log_k -65.68 + delta_h 315.02 #kJ/mol # Enthalpy of formation: -252.000 kJ/mol 03GUI/FAN - -analytic -10.49087E+0 00.00000E+0 -16.45464E+3 00.00000E+0 00.00000E+0 + -analytic -10.49087E+0 00E+0 -16.45464E+3 00E+0 00E+0 UO2(CO3)3Mg2:18H2O(s) -UO2(CO3)3Mg2:18H2O = +2.000Mg+2 +1.000UO2+2 +3.000CO3-2 +18.000H2O - log_k -29.01 - delta_h +40.570 #kJ/mol +UO2(CO3)3Mg2:18H2O = 2 Mg+2 + UO2+2 + 3 CO3-2 + 18 H2O + log_k -29.01 + delta_h 40.57 #kJ/mol # Enthalpy of formation: -9164.200 kJ/mol 99CHE/EWI - -analytic -21.90244E+0 00.00000E+0 -21.19119E+2 00.00000E+0 00.00000E+0 + -analytic -21.90244E+0 00E+0 -21.19119E+2 00E+0 00E+0 UO2(CO3)3Na4(cr) -UO2(CO3)3Na4 = +4.000Na+ +1.000UO2+2 +3.000CO3-2 - log_k -27.18 #03GUI/FAN - -analytic -27.18000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +UO2(CO3)3Na4 = 4 Na+ + UO2+2 + 3 CO3-2 + log_k -27.18 #03GUI/FAN + -analytic -27.18E+0 00E+0 00E+0 00E+0 00E+0 UO2(HPO4):4H2O(cr) -UO2(HPO4):4H2O = +1.000UO2+2 -1.000H+ +1.000H2(PO4)- +4.000H2O - log_k -4.64 #92GRE/FUG - delta_h +5.048 #kJ/mol -# Enthalpy of formation: -3469.967 kJ/mol - -analytic -37.55628E-1 00.00000E+0 -26.36754E+1 00.00000E+0 00.00000E+0 +UO2(HPO4):4H2O = UO2+2 - H+ + H2(PO4)- + 4 H2O + log_k -4.64 #92GRE/FUG + delta_h 5.048 #kJ/mol +# Enthalpy of formation: -3469.967 kJ/mol + -analytic -37.55628E-1 00E+0 -26.36754E+1 00E+0 00E+0 UO2(OH)2(beta) -UO2(OH)2 = +1.000UO2+2 -2.000H+ +2.000H2O - log_k +4.93 - delta_h -56.860 #kJ/mol +UO2(OH)2 = UO2+2 - 2 H+ + 2 H2O + log_k 4.93 + delta_h -56.86 #kJ/mol # Enthalpy of formation: -1533.800 kJ/mol 92GRE/FUG - -analytic -50.31444E-1 00.00000E+0 29.70005E+2 00.00000E+0 00.00000E+0 + -analytic -50.31444E-1 00E+0 29.70005E+2 00E+0 00E+0 UO2(Ox):3H2O(s) -UO2(Ox):3H2O = +1.000UO2+2 +1.000Ox-2 +3.000H2O - log_k -8.93 #05HUM/AND - delta_h -5.160 #kJ/mol 05HUM/AND -# Enthalpy of formation: -2701.990 kJ/mol - -analytic -98.33993E-1 00.00000E+0 26.95256E+1 00.00000E+0 00.00000E+0 +UO2(Ox):3H2O = UO2+2 + Ox-2 + 3 H2O + log_k -8.93 #05HUM/AND + delta_h -5.16 #kJ/mol 05HUM/AND +# Enthalpy of formation: -2701.990 kJ/mol + -analytic -98.33993E-1 00E+0 26.95256E+1 00E+0 00E+0 UO2(SO3)(cr) -UO2(SO3) = +1.000UO2+2 +1.000SO3-2 - log_k -16.05 - delta_h +10.940 #kJ/mol +UO2(SO3) = UO2+2 + SO3-2 + log_k -16.05 + delta_h 10.94 #kJ/mol # Enthalpy of formation: -1661.000 kJ/mol 92GRE/FUG - -analytic -14.13339E+0 00.00000E+0 -57.14360E+1 00.00000E+0 00.00000E+0 + -analytic -14.13339E+0 00E+0 -57.1436E+1 00E+0 00E+0 UO2(SO4)(cr) -UO2(SO4) = +1.000UO2+2 +1.000SO4-2 - log_k +1.89 - delta_h -83.200 #kJ/mol +UO2(SO4) = UO2+2 + SO4-2 + log_k 1.89 + delta_h -83.2 #kJ/mol # Enthalpy of formation: -1845.140 kJ/mol 92GRE/FUG - -analytic -12.68601E+0 00.00000E+0 43.45839E+2 00.00000E+0 00.00000E+0 + -analytic -12.68601E+0 00E+0 43.45839E+2 00E+0 00E+0 UO2(SO4):2.5H2O(cr) -UO2(SO4):2.5H2O = +1.000UO2+2 +1.000SO4-2 +2.500H2O - log_k -1.59 - delta_h -35.915 #kJ/mol +UO2(SO4):2.5H2O = UO2+2 + SO4-2 + 2.5 H2O + log_k -1.59 + delta_h -35.915 #kJ/mol # Enthalpy of formation: -2607.000 kJ/mol 92GRE/FUG - -analytic -78.82038E-1 00.00000E+0 18.75971E+2 00.00000E+0 00.00000E+0 + -analytic -78.82038E-1 00E+0 18.75971E+2 00E+0 00E+0 UO2(SO4):3.5H2O(cr) -UO2(SO4):3.5H2O = +1.000UO2+2 +1.000SO4-2 +3.500H2O - log_k -1.59 - delta_h -27.145 #kJ/mol +UO2(SO4):3.5H2O = UO2+2 + SO4-2 + 3.5 H2O + log_k -1.59 + delta_h -27.145 #kJ/mol # Enthalpy of formation: -2901.600 kJ/mol 92GRE/FUG - -analytic -63.45600E-1 00.00000E+0 14.17882E+2 00.00000E+0 00.00000E+0 + -analytic -63.456E-1 00E+0 14.17882E+2 00E+0 00E+0 UO2(SO4):3H2O(cr) -UO2(SO4):3H2O = +1.000UO2+2 +1.000SO4-2 +3.000H2O - log_k -1.50 - delta_h -34.330 #kJ/mol +UO2(SO4):3H2O = UO2+2 + SO4-2 + 3 H2O + log_k -1.5 + delta_h -34.33 #kJ/mol # Enthalpy of formation: -2751.500 kJ/mol 92GRE/FUG - -analytic -75.14358E-1 00.00000E+0 17.93181E+2 00.00000E+0 00.00000E+0 + -analytic -75.14358E-1 00E+0 17.93181E+2 00E+0 00E+0 UO2.25(s) -UO2.25 = +1.000U+4 -4.500H+ -0.500e- +2.250H2O - log_k -1.00 - delta_h -106.318 #kJ/mol +UO2.25 = U+4 - 4.5 H+ - 0.5 e- + 2.25 H2O + log_k -1 + delta_h -106.318 #kJ/mol # Enthalpy of formation: -1128.000 kJ/mol 92GRE/FUG - -analytic -19.62611E+0 00.00000E+0 55.53376E+2 00.00000E+0 00.00000E+0 + -analytic -19.62611E+0 00E+0 55.53376E+2 00E+0 00E+0 UO2.34(beta) -UO2.34 = +1.000U+4 -4.680H+ -0.680e- +2.340H2O - log_k +0.95 - delta_h -119.042 #kJ/mol +UO2.34 = U+4 - 4.68 H+ - 0.68 e- + 2.34 H2O + log_k 0.95 + delta_h -119.042 #kJ/mol # Enthalpy of formation: -1141.000 kJ/mol 03GUI/FAN - -analytic -19.90526E+0 00.00000E+0 62.17997E+2 00.00000E+0 00.00000E+0 + -analytic -19.90526E+0 00E+0 62.17997E+2 00E+0 00E+0 UO2.67(s) -UO2.67 = +1.000U+4 -5.340H+ -1.340e- +2.670H2O - log_k +7.00 - delta_h -162.766 #kJ/mol +UO2.67 = U+4 - 5.34 H+ - 1.34 e- + 2.67 H2O + log_k 7 + delta_h -162.766 #kJ/mol # Enthalpy of formation: -1191.600 kJ/mol 92GRE/FUG - -analytic -21.51538E+0 00.00000E+0 85.01860E+2 00.00000E+0 00.00000E+0 + -analytic -21.51538E+0 00E+0 85.0186E+2 00E+0 00E+0 UO2:2H2O(am) -UO2:2H2O = +1.000U+4 -4.000H+ +4.000H2O - log_k +1.50 #20GRE/GAO - -analytic 15.00000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +UO2:2H2O = U+4 - 4 H+ + 4 H2O + log_k 1.5 #20GRE/GAO + -analytic 15E-1 00E+0 00E+0 00E+0 00E+0 UO3(alfa) -UO3 = +1.000UO2+2 -2.000H+ +1.000H2O - log_k +9.52 - delta_h -92.420 #kJ/mol +UO3 = UO2+2 - 2 H+ + H2O + log_k 9.52 + delta_h -92.42 #kJ/mol # Enthalpy of formation: -1212.410 kJ/mol 03GUI/FAN - -analytic -66.71289E-1 00.00000E+0 48.27433E+2 00.00000E+0 00.00000E+0 + -analytic -66.71289E-1 00E+0 48.27433E+2 00E+0 00E+0 UO3(beta) -UO3 = +1.000UO2+2 -2.000H+ +1.000H2O - log_k +8.30 - delta_h -84.530 #kJ/mol +UO3 = UO2+2 - 2 H+ + H2O + log_k 8.3 + delta_h -84.53 #kJ/mol # Enthalpy of formation: -1220.300 kJ/mol 92GRE/FUG - -analytic -65.09020E-1 00.00000E+0 44.15309E+2 00.00000E+0 00.00000E+0 + -analytic -65.0902E-1 00E+0 44.15309E+2 00E+0 00E+0 UO3:0.9H2O(s) -UO3:0.9H2O = +1.000UO2+2 -2.000H+ +1.900H2O - log_k +5.00 - delta_h -55.777 #kJ/mol +UO3:0.9H2O = UO2+2 - 2 H+ + 1.9 H2O + log_k 5 + delta_h -55.777 #kJ/mol # Enthalpy of formation: -1506.300 kJ/mol 92GRE/FUG - -analytic -47.71711E-1 00.00000E+0 29.13436E+2 00.00000E+0 00.00000E+0 + -analytic -47.71711E-1 00E+0 29.13436E+2 00E+0 00E+0 UO3Na(s) -UO3Na = +1.000Na+ +1.000UO2+ -2.000H+ +1.000H2O - log_k +8.34 - delta_h -56.397 #kJ/mol +UO3Na = Na+ + UO2+ - 2 H+ + H2O + log_k 8.34 + delta_h -56.397 #kJ/mol # Enthalpy of formation: -1494.900 kJ/mol 92GRE/FUG - -analytic -15.40330E-1 00.00000E+0 29.45820E+2 00.00000E+0 00.00000E+0 + -analytic -15.4033E-1 00E+0 29.4582E+2 00E+0 00E+0 UO4Ba(s) -UO4Ba = +1.000Ba+2 +1.000UO2+2 -4.000H+ +2.000H2O - log_k +17.64 - delta_h -131.660 #kJ/mol +UO4Ba = Ba+2 + UO2+2 - 4 H+ + 2 H2O + log_k 17.64 + delta_h -131.66 #kJ/mol # Enthalpy of formation: -1993.800 kJ/mol 92GRE/FUG - -analytic -54.25842E-1 00.00000E+0 68.77081E+2 00.00000E+0 00.00000E+0 + -analytic -54.25842E-1 00E+0 68.77081E+2 00E+0 00E+0 UO4Ca(cr) -UO4Ca = +1.000Ca+2 +1.000UO2+2 -4.000H+ +2.000H2O - log_k +15.93 - delta_h -131.360 #kJ/mol +UO4Ca = Ca+2 + UO2+2 - 4 H+ + 2 H2O + log_k 15.93 + delta_h -131.36 #kJ/mol # Enthalpy of formation: -2002.300 kJ/mol 92GRE/FUG - -analytic -70.83284E-1 00.00000E+0 68.61411E+2 00.00000E+0 00.00000E+0 + -analytic -70.83284E-1 00E+0 68.61411E+2 00E+0 00E+0 UO4Li2(s) -UO4Li2 = +1.000UO2+2 -4.000H+ +2.000H2O +2.000Li+ - log_k +27.94 - delta_h -179.400 #kJ/mol +UO4Li2 = UO2+2 - 4 H+ + 2 H2O + 2 Li+ + log_k 27.94 + delta_h -179.4 #kJ/mol # Enthalpy of formation: -1968.200 kJ/mol 92GRE/FUG - -analytic -34.89531E-1 00.00000E+0 93.70715E+2 00.00000E+0 00.00000E+0 + -analytic -34.89531E-1 00E+0 93.70715E+2 00E+0 00E+0 UO4Mg(cr) -UO4Mg = +1.000Mg+2 +1.000UO2+2 -4.000H+ +2.000H2O - log_k +23.23 - delta_h -200.360 #kJ/mol +UO4Mg = Mg+2 + UO2+2 - 4 H+ + 2 H2O + log_k 23.23 + delta_h -200.36 #kJ/mol # Enthalpy of formation: -1857.300 kJ/mol 92GRE/FUG - -analytic -11.87157E+0 00.00000E+0 10.46553E+3 00.00000E+0 00.00000E+0 + -analytic -11.87157E+0 00E+0 10.46553E+3 00E+0 00E+0 UO4Na2(alfa) -UO4Na2 = +2.000Na+ +1.000UO2+2 -4.000H+ +2.000H2O - log_k +30.03 - delta_h -173.640 #kJ/mol +UO4Na2 = 2 Na+ + UO2+2 - 4 H+ + 2 H2O + log_k 30.03 + delta_h -173.64 #kJ/mol # Enthalpy of formation: -1897.700 kJ/mol 92GRE/FUG - -analytic -39.04222E-2 00.00000E+0 90.69849E+2 00.00000E+0 00.00000E+0 + -analytic -39.04222E-2 00E+0 90.69849E+2 00E+0 00E+0 UO4Na3(cr) -UO4Na3 = +3.000Na+ +1.000UO2+ -4.000H+ +2.000H2O - log_k +56.28 - delta_h -293.807 #kJ/mol +UO4Na3 = 3 Na+ + UO2+ - 4 H+ + 2 H2O + log_k 56.28 + delta_h -293.807 #kJ/mol # Enthalpy of formation: -2024.000 kJ/mol 92GRE/FUG - -analytic 48.07223E-1 00.00000E+0 15.34661E+3 00.00000E+0 00.00000E+0 + -analytic 48.07223E-1 00E+0 15.34661E+3 00E+0 00E+0 UO4Sr(alfa) -UO4Sr = +1.000Sr+2 +1.000UO2+2 -4.000H+ +2.000H2O - log_k +19.16 - delta_h -151.960 #kJ/mol +UO4Sr = Sr+2 + UO2+2 - 4 H+ + 2 H2O + log_k 19.16 + delta_h -151.96 #kJ/mol # Enthalpy of formation: -1989.600 kJ/mol 92GRE/FUG - -analytic -74.62249E-1 00.00000E+0 79.37424E+2 00.00000E+0 00.00000E+0 + -analytic -74.62249E-1 00E+0 79.37424E+2 00E+0 00E+0 UO6Ba3(cr) -UO6Ba3 = +3.000Ba+2 +1.000UO2+2 -8.000H+ +4.000H2O - log_k +92.70 - delta_h -556.320 #kJ/mol +UO6Ba3 = 3 Ba+2 + UO2+2 - 8 H+ + 4 H2O + log_k 92.7 + delta_h -556.32 #kJ/mol # Enthalpy of formation: -3210.400 kJ/mol 92GRE/FUG - -analytic -47.63080E-1 00.00000E+0 29.05862E+3 00.00000E+0 00.00000E+0 + -analytic -47.6308E-1 00E+0 29.05862E+3 00E+0 00E+0 Uraninite -UO2 = +1.000U+4 -4.000H+ +2.000H2O - log_k -4.85 - delta_h -77.860 #kJ/mol +UO2 = U+4 - 4 H+ + 2 H2O + log_k -4.85 + delta_h -77.86 #kJ/mol # Enthalpy of formation: -1085.000 kJ/mol 92GRE/FUG - -analytic -18.49049E+0 00.00000E+0 40.66911E+2 00.00000E+0 00.00000E+0 + -analytic -18.49049E+0 00E+0 40.66911E+2 00E+0 00E+0 Uranophane -Ca(UO2)2(SiO3OH)2:5H2O = +1.000Ca+2 +2.000UO2+2 -6.000H+ +2.000H4(SiO4) +5.000H2O - log_k +11.52 #20GRE/GAO - -analytic 11.52000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Ca(UO2)2(SiO3OH)2:5H2O = Ca+2 + 2 UO2+2 - 6 H+ + 2 H4(SiO4) + 5 H2O + log_k 11.52 #20GRE/GAO + -analytic 11.52E+0 00E+0 00E+0 00E+0 00E+0 US2(cr) -US2 = +1.000U+4 -2.000H+ +2.000HS- - log_k -2.43 - delta_h -103.400 #kJ/mol +US2 = U+4 - 2 H+ + 2 HS- + log_k -2.43 + delta_h -103.4 #kJ/mol # Enthalpy of formation: -520.400 kJ/mol 92GRE/FUG - -analytic -20.54490E+0 00.00000E+0 54.00958E+2 00.00000E+0 00.00000E+0 + -analytic -20.5449E+0 00E+0 54.00958E+2 00E+0 00E+0 USe2(beta) -USe2 = +1.000U+4 -2.000H+ +2.000HSe- - log_k +2.82 - delta_h -135.600 #kJ/mol +USe2 = U+4 - 2 H+ + 2 HSe- + log_k 2.82 + delta_h -135.6 #kJ/mol # Enthalpy of formation: -427.000 kJ/mol 92GRE/FUG - -analytic -20.93610E+0 00.00000E+0 70.82881E+2 00.00000E+0 00.00000E+0 + -analytic -20.9361E+0 00E+0 70.82881E+2 00E+0 00E+0 Vaesite -NiS2 = +1.000Ni+2 -2.000H+ -2.000e- +2.000HS- - log_k -17.97 - delta_h +40.388 #kJ/mol +NiS2 = Ni+2 - 2 H+ - 2 e- + 2 HS- + log_k -17.97 + delta_h 40.388 #kJ/mol # Enthalpy of formation: -128.000 kJ/mol 05GAM/BUG - -analytic -10.89433E+0 00.00000E+0 -21.09612E+2 00.00000E+0 00.00000E+0 + -analytic -10.89433E+0 00E+0 -21.09612E+2 00E+0 00E+0 Valentinite -Sb2O3 = +2.000Sb(OH)3 -3.000H2O - log_k -8.48 - delta_h +18.474 #kJ/mol +Sb2O3 = 2 Sb(OH)3 - 3 H2O + log_k -8.48 + delta_h 18.474 #kJ/mol # Enthalpy of formation: -708.770 kJ/mol 62MAH in 03ZOT/SHI - -analytic -52.43494E-1 00.00000E+0 -96.49642E+1 00.00000E+0 00.00000E+0 + -analytic -52.43494E-1 00E+0 -96.49642E+1 00E+0 00E+0 Vaterite -CaCO3 = +1.000Ca+2 +1.000CO3-2 - log_k -7.90 - delta_h -14.930 #kJ/mol +CaCO3 = Ca+2 + CO3-2 + log_k -7.9 + delta_h -14.93 #kJ/mol # Enthalpy of formation: -1203.300 kJ/mol 87GAR/PAR - -analytic -10.51562E+0 00.00000E+0 77.98482E+1 00.00000E+0 00.00000E+0 + -analytic -10.51562E+0 00E+0 77.98482E+1 00E+0 00E+0 Vermiculite_SO -(Ca0.445)(Si2.778Al1.222)(Al0.216Fe0.226Fe0.028Mg2.475)O10(OH)2 = +0.445Ca+2 +2.475Mg+2 +0.226Fe+3 +0.028Fe+2 +1.438Al+3 -10.888H+ +2.778H4(SiO4) +0.888H2O - log_k +45.88 - delta_h -464.124 #kJ/mol +(Ca0.445)(Si2.778Al1.222)(Al0.216Fe0.226Fe0.028Mg2.475)O10(OH)2 = 0.445 Ca+2 + 2.475 Mg+2 + 0.226 Fe+3 + 0.028 Fe+2 + 1.438 Al+3 - 10.888 H+ + 2.778 H4(SiO4) + 0.888 H2O + log_k 45.88 + delta_h -464.124 #kJ/mol # Enthalpy of formation: -6034.410 kJ/mol 13GAI/BLA - -analytic -35.43103E+0 00.00000E+0 24.24288E+3 00.00000E+0 00.00000E+0 - -Vm 148.360 + -analytic -35.43103E+0 00E+0 24.24288E+3 00E+0 00E+0 + -Vm 148.36 Vermiculite-Ca -Ca0.43Mg3Si3.14Al0.86O10(OH)2 = +0.430Ca+2 +3.000Mg+2 +0.860Al+3 -9.440H+ +3.140H4(SiO4) -0.560H2O - log_k +39.55 - delta_h -377.538 #kJ/mol +Ca0.43Mg3Si3.14Al0.86O10(OH)2 = 0.43 Ca+2 + 3 Mg+2 + 0.86 Al+3 - 9.44 H+ + 3.14 H4(SiO4) - 0.56 H2O + log_k 39.55 + delta_h -377.538 #kJ/mol # Enthalpy of formation: -6148.060 kJ/mol 15BLA/VIE - -analytic -26.59182E+0 00.00000E+0 19.72018E+3 00.00000E+0 00.00000E+0 - -Vm 149.800 + -analytic -26.59182E+0 00E+0 19.72018E+3 00E+0 00E+0 + -Vm 149.8 Vermiculite-K -K0.86Mg3.00Si3.14Al0.86O10(OH)2 = +3.000Mg+2 +0.860K+ +0.860Al+3 -9.440H+ +3.140H4(SiO4) -0.560H2O - log_k +37.44 - delta_h -335.539 #kJ/mol +K0.86Mg3Si3.14Al0.86O10(OH)2 = 3 Mg+2 + 0.86 K+ + 0.86 Al+3 - 9.44 H+ + 3.14 H4(SiO4) - 0.56 H2O + log_k 37.44 + delta_h -335.539 #kJ/mol # Enthalpy of formation: -6173.410 kJ/mol 15BLA/VIE - -analytic -21.34391E+0 00.00000E+0 17.52642E+3 00.00000E+0 00.00000E+0 - -Vm 147.560 + -analytic -21.34391E+0 00E+0 17.52642E+3 00E+0 00E+0 + -Vm 147.56 Vermiculite-Mg -Mg0.43Mg3Si3.14Al0.86O10(OH)2 = +3.430Mg+2 +0.860Al+3 -9.440H+ +3.140H4(SiO4) -0.560H2O - log_k +38.04 - delta_h -379.808 #kJ/mol +Mg0.43Mg3Si3.14Al0.86O10(OH)2 = 3.43 Mg+2 + 0.86 Al+3 - 9.44 H+ + 3.14 H4(SiO4) - 0.56 H2O + log_k 38.04 + delta_h -379.808 #kJ/mol # Enthalpy of formation: -6113.110 kJ/mol 15BLA/VIE - -analytic -28.49951E+0 00.00000E+0 19.83875E+3 00.00000E+0 00.00000E+0 - -Vm 139.690 + -analytic -28.49951E+0 00E+0 19.83875E+3 00E+0 00E+0 + -Vm 139.69 Vermiculite-Na -Na0.86Mg3.00Si3.14Al0.86O10(OH)2 = +3.000Mg+2 +0.860Na+ +0.860Al+3 -9.440H+ +3.140H4(SiO4) -0.560H2O - log_k +38.39 - delta_h -355.541 #kJ/mol +Na0.86Mg3Si3.14Al0.86O10(OH)2 = 3 Mg+2 + 0.86 Na+ + 0.86 Al+3 - 9.44 H+ + 3.14 H4(SiO4) - 0.56 H2O + log_k 38.39 + delta_h -355.541 #kJ/mol # Enthalpy of formation: -6143.260 kJ/mol 15BLA/VIE - -analytic -23.89811E+0 00.00000E+0 18.57120E+3 00.00000E+0 00.00000E+0 - -Vm 145.710 + -analytic -23.89811E+0 00E+0 18.5712E+3 00E+0 00E+0 + -Vm 145.71 Vivianite -Fe3(PO4)2:8H2O = +3.000Fe+2 -4.000H+ +2.000H2(PO4)- +8.000H2O - log_k +3.12 #20LEM/PAL - -analytic 31.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Fe3(PO4)2:8H2O = 3 Fe+2 - 4 H+ + 2 H2(PO4)- + 8 H2O + log_k 3.12 #20LEM/PAL + -analytic 31.2E-1 00E+0 00E+0 00E+0 00E+0 Wairakite -CaAl2Si4O12:2H2O = +1.000Ca+2 +2.000Al+3 -8.000H+ +4.000H4(SiO4) -2.000H2O - log_k +14.42 - delta_h -246.216 #kJ/mol +CaAl2Si4O12:2H2O = Ca+2 + 2 Al+3 - 8 H+ + 4 H4(SiO4) - 2 H2O + log_k 14.42 + delta_h -246.216 #kJ/mol # Enthalpy of formation: -6646.700 kJ/mol 96KIS/NAV - -analytic -28.71519E+0 00.00000E+0 12.86076E+3 00.00000E+0 00.00000E+0 - -Vm 193.560 + -analytic -28.71519E+0 00E+0 12.86076E+3 00E+0 00E+0 + -Vm 193.56 Witherite -Ba(CO3) = +1.000Ba+2 +1.000CO3-2 - log_k -8.56 #86BUS/PLU - delta_h +2.941 #kJ/mol 86BUS/PLU -# Enthalpy of formation: -1212.971 kJ/mol - -analytic -80.44759E-1 00.00000E+0 -15.36191E+1 00.00000E+0 00.00000E+0 +Ba(CO3) = Ba+2 + CO3-2 + log_k -8.56 #86BUS/PLU + delta_h 2.941 #kJ/mol 86BUS/PLU +# Enthalpy of formation: -1212.971 kJ/mol + -analytic -80.44759E-1 00E+0 -15.36191E+1 00E+0 00E+0 Xonotlite -Ca6Si6O17(OH)2 = +6.000Ca+2 -12.000H+ +6.000H4(SiO4) -5.000H2O - log_k +91.34 #10BLA/BOU1 - delta_h -573.864 #kJ/mol +Ca6Si6O17(OH)2 = 6 Ca+2 - 12 H+ + 6 H4(SiO4) - 5 H2O + log_k 91.34 #10BLA/BOU1 + delta_h -573.864 #kJ/mol # Enthalpy of formation: -10022.150kJ/mol 56NEW - -analytic -91.96657E-1 00.00000E+0 29.97500E+3 00.00000E+0 00.00000E+0 - -Vm 256.900 + -analytic -91.96657E-1 00E+0 29.975E+3 00E+0 00E+0 + -Vm 256.9 Zeolite_CaP -Ca2Al4Si4O16:9H2O = +2.000Ca+2 +4.000Al+3 -16.000H+ +4.000H4(SiO4) +9.000H2O - log_k +45.15 #09BLA - delta_h -527.736 #kJ/mol +Ca2Al4Si4O16:9H2O = 2 Ca+2 + 4 Al+3 - 16 H+ + 4 H4(SiO4) + 9 H2O + log_k 45.15 #09BLA + delta_h -527.736 #kJ/mol # Enthalpy of formation: -11129.110kJ/mol 09BLA - -analytic -47.30538E+0 00.00000E+0 27.56557E+3 00.00000E+0 00.00000E+0 - -Vm 305.700 + -analytic -47.30538E+0 00E+0 27.56557E+3 00E+0 00E+0 + -Vm 305.7 Zn(cr) -Zn = +1.000Zn+2 +2.000e- - log_k +25.79 - delta_h -153.390 #kJ/mol +Zn = Zn+2 + 2 e- + log_k 25.79 + delta_h -153.39 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 89COX/WAG - -analytic -10.82774E-1 00.00000E+0 80.12118E+2 00.00000E+0 00.00000E+0 + -analytic -10.82774E-1 00E+0 80.12118E+2 00E+0 00E+0 Zn(SeO4):6H2O(s) -Zn(SeO4):6H2O = +1.000Zn+2 +1.000SeO4-2 +6.000H2O - log_k -1.54 #05OLI/NOL - delta_h -13.330 #kJ/mol +Zn(SeO4):6H2O = Zn+2 + SeO4-2 + 6 H2O + log_k -1.54 #05OLI/NOL + delta_h -13.33 #kJ/mol # Enthalpy of formation: -2458.540 kJ/mol 05OLI/NOL - -analytic -38.75316E-1 00.00000E+0 69.62744E+1 00.00000E+0 00.00000E+0 + -analytic -38.75316E-1 00E+0 69.62744E+1 00E+0 00E+0 Zn3(AsO4)2(s) -Zn3(AsO4)2 = +3.000Zn+2 +2.000AsO4-3 - log_k -27.45 - -analytic -27.45000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Zn3(AsO4)2 = 3 Zn+2 + 2 AsO4-3 + log_k -27.45 + -analytic -27.45E+0 00E+0 00E+0 00E+0 00E+0 ZnB2O4(s) -ZnB2O4 = +1.000Zn+2 +2.000B(OH)4- -4.000H2O - log_k -10.19 #91BAL/NOR - -analytic -10.19000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +ZnB2O4 = Zn+2 + 2 B(OH)4- - 4 H2O + log_k -10.19 #91BAL/NOR + -analytic -10.19E+0 00E+0 00E+0 00E+0 00E+0 Zr(cr) -Zr = +4.000e- +1.000Zr+4 - log_k +92.59 - delta_h -608.500 #kJ/mol +Zr = 4 e- + Zr+4 + log_k 92.59 + delta_h -608.5 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 05BRO/CUR - -analytic -14.01462E+0 00.00000E+0 31.78417E+3 00.00000E+0 00.00000E+0 + -analytic -14.01462E+0 00E+0 31.78417E+3 00E+0 00E+0 Zr(HPO4)2(alfa) -Zr(HPO4)2 = -2.000H+ +2.000H2(PO4)- +1.000Zr+4 - log_k -32.27 - delta_h -47.500 #kJ/mol +Zr(HPO4)2 = -2 H+ + 2 H2(PO4)- + Zr+4 + log_k -32.27 + delta_h -47.5 #kJ/mol # Enthalpy of formation: -3166.200 kJ/mol 05BRO/CUR - -analytic -40.59164E+0 00.00000E+0 24.81098E+2 00.00000E+0 00.00000E+0 + -analytic -40.59164E+0 00E+0 24.81098E+2 00E+0 00E+0 Zr(HPO4)2:H2O(cr) -Zr(HPO4)2:H2O = -2.000H+ +2.000H2(PO4)- +1.000Zr+4 +1.000H2O - log_k -27.08 #05BRO/CUR - delta_h -33.430 #kJ/mol +Zr(HPO4)2:H2O = -2 H+ + 2 H2(PO4)- + Zr+4 + H2O + log_k -27.08 #05BRO/CUR + delta_h -33.43 #kJ/mol # Enthalpy of formation: -3466.100 kJ/mol 05BRO/CUR - -analytic -32.93668E+0 00.00000E+0 17.46171E+2 00.00000E+0 00.00000E+0 + -analytic -32.93668E+0 00E+0 17.46171E+2 00E+0 00E+0 Zr(OH)4(am,aged) -Zr(OH)4 = -4.000H+ +1.000Zr+4 +4.000H2O - log_k -5.55 #Recalculated from 04EKB/KAL in 05BRO/CUR - -analytic -55.50000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Zr(OH)4 = -4 H+ + Zr+4 + 4 H2O + log_k -5.55 #Recalculated from 04EKB/KAL in 05BRO/CUR + -analytic -55.5E-1 00E+0 00E+0 00E+0 00E+0 Zr(OH)4(am,fresh) -Zr(OH)4 = -4.000H+ +1.000Zr+4 +4.000H2O - log_k -3.24 #05BRO/CUR - delta_h -89.620 #kJ/mol +Zr(OH)4 = -4 H+ + Zr+4 + 4 H2O + log_k -3.24 #05BRO/CUR + delta_h -89.62 #kJ/mol # Enthalpy of formation: -1662.200 kJ/mol 05BRO/CUR - -analytic -18.94075E+0 00.00000E+0 46.81179E+2 00.00000E+0 00.00000E+0 + -analytic -18.94075E+0 00E+0 46.81179E+2 00E+0 00E+0 Zr(SO4)2(cr) -Zr(SO4)2 = +2.000SO4-2 +1.000Zr+4 - log_k +1.24 - delta_h -181.980 #kJ/mol +Zr(SO4)2 = 2 SO4-2 + Zr+4 + log_k 1.24 + delta_h -181.98 #kJ/mol # Enthalpy of formation: -2245.200 kJ/mol 05BRO/CUR - -analytic -30.64153E+0 00.00000E+0 95.05477E+2 00.00000E+0 00.00000E+0 + -analytic -30.64153E+0 00E+0 95.05477E+2 00E+0 00E+0 Zr(SO4)2:4H2O(s) -Zr(SO4)2:4H2O = +2.000SO4-2 +1.000Zr+4 +4.000H2O - log_k -7.65 - delta_h -99.600 #kJ/mol +Zr(SO4)2:4H2O = 2 SO4-2 + Zr+4 + 4 H2O + log_k -7.65 + delta_h -99.6 #kJ/mol # Enthalpy of formation: -3470.900 kJ/mol 05BRO/CUR - -analytic -25.09917E+0 00.00000E+0 52.02470E+2 00.00000E+0 00.00000E+0 + -analytic -25.09917E+0 00E+0 52.0247E+2 00E+0 00E+0 ZrBr4(cr) -ZrBr4 = +4.000Br- +1.000Zr+4 - log_k +38.52 - delta_h -334.640 #kJ/mol +ZrBr4 = 4 Br- + Zr+4 + log_k 38.52 + delta_h -334.64 #kJ/mol # Enthalpy of formation: -759.500 kJ/mol 05BRO/CUR - -analytic -20.10641E+0 00.00000E+0 17.47946E+3 00.00000E+0 00.00000E+0 + -analytic -20.10641E+0 00E+0 17.47946E+3 00E+0 00E+0 ZrCl(s) -ZrCl = +3.000e- +1.000Cl- +1.000Zr+4 - log_k +69.24 - delta_h -484.380 #kJ/mol +ZrCl = 3 e- + Cl- + Zr+4 + log_k 69.24 + delta_h -484.38 #kJ/mol # Enthalpy of formation: -291.200 kJ/mol 05BRO/CUR - -analytic -15.61973E+0 00.00000E+0 25.30093E+3 00.00000E+0 00.00000E+0 + -analytic -15.61973E+0 00E+0 25.30093E+3 00E+0 00E+0 ZrCl2(s) -ZrCl2 = +2.000e- +2.000Cl- +1.000Zr+4 - log_k +51.65 - delta_h -399.860 #kJ/mol +ZrCl2 = 2 e- + 2 Cl- + Zr+4 + log_k 51.65 + delta_h -399.86 #kJ/mol # Enthalpy of formation: -542.800 kJ/mol 05BRO/CUR - -analytic -18.40246E+0 00.00000E+0 20.88614E+3 00.00000E+0 00.00000E+0 + -analytic -18.40246E+0 00E+0 20.88614E+3 00E+0 00E+0 ZrCl3(s) -ZrCl3 = +1.000e- +3.000Cl- +1.000Zr+4 - log_k +40.72 - delta_h -349.640 #kJ/mol +ZrCl3 = e- + 3 Cl- + Zr+4 + log_k 40.72 + delta_h -349.64 #kJ/mol # Enthalpy of formation: -760.100 kJ/mol 05BRO/CUR - -analytic -20.53430E+0 00.00000E+0 18.26297E+3 00.00000E+0 00.00000E+0 + -analytic -20.5343E+0 00E+0 18.26297E+3 00E+0 00E+0 ZrCl4(s) -ZrCl4 = +4.000Cl- +1.000Zr+4 - log_k +28.60 - delta_h -296.020 #kJ/mol +ZrCl4 = 4 Cl- + Zr+4 + log_k 28.6 + delta_h -296.02 #kJ/mol # Enthalpy of formation: -980.800 kJ/mol 05BRO/CUR - -analytic -23.26048E+0 00.00000E+0 15.46220E+3 00.00000E+0 00.00000E+0 + -analytic -23.26048E+0 00E+0 15.4622E+3 00E+0 00E+0 ZrF2(s) -ZrF2 = +2.000e- +2.000F- +1.000Zr+4 - log_k +32.61 - delta_h -323.200 #kJ/mol +ZrF2 = 2 e- + 2 F- + Zr+4 + log_k 32.61 + delta_h -323.2 #kJ/mol # Enthalpy of formation: -956.000 kJ/mol 97VIS/COR - -analytic -24.01221E+0 00.00000E+0 16.88191E+3 00.00000E+0 00.00000E+0 + -analytic -24.01221E+0 00E+0 16.88191E+3 00E+0 00E+0 ZrF3(s) -ZrF3 = +1.000e- +3.000F- +1.000Zr+4 - log_k +2.80 - delta_h -181.550 #kJ/mol +ZrF3 = e- + 3 F- + Zr+4 + log_k 2.8 + delta_h -181.55 #kJ/mol # Enthalpy of formation: -1433.000 kJ/mol 97VIS/COR - -analytic -29.00619E+0 00.00000E+0 94.83017E+2 00.00000E+0 00.00000E+0 + -analytic -29.00619E+0 00E+0 94.83017E+2 00E+0 00E+0 ZrF4(beta) -ZrF4 = +4.000F- +1.000Zr+4 - log_k -27.25 - delta_h -38.600 #kJ/mol +ZrF4 = 4 F- + Zr+4 + log_k -27.25 + delta_h -38.6 #kJ/mol # Enthalpy of formation: -1911.300 kJ/mol 05BRO/CUR - -analytic -34.01243E+0 00.00000E+0 20.16218E+2 00.00000E+0 00.00000E+0 + -analytic -34.01243E+0 00E+0 20.16218E+2 00E+0 00E+0 ZrI4(cr) -ZrI4 = +4.000I- +1.000Zr+4 - log_k +44.59 - delta_h -346.720 #kJ/mol +ZrI4 = 4 I- + Zr+4 + log_k 44.59 + delta_h -346.72 #kJ/mol # Enthalpy of formation: -488.900 kJ/mol 05BRO/CUR - -analytic -16.15274E+0 00.00000E+0 18.11045E+3 00.00000E+0 00.00000E+0 + -analytic -16.15274E+0 00E+0 18.11045E+3 00E+0 00E+0 ZrO2(cr) -ZrO2 = -4.000H+ +1.000Zr+4 +2.000H2O - log_k -7.00 - delta_h -79.560 #kJ/mol +ZrO2 = -4 H+ + Zr+4 + 2 H2O + log_k -7 + delta_h -79.56 #kJ/mol # Enthalpy of formation: -1100.600 kJ/mol 05BRO/CUR - -analytic -20.93831E+0 00.00000E+0 41.55708E+2 00.00000E+0 00.00000E+0 + -analytic -20.93831E+0 00E+0 41.55708E+2 00E+0 00E+0 ZrSiO4(s) -ZrSiO4 = -4.000H+ +1.000H4(SiO4) +1.000Zr+4 - log_k -14.36 - delta_h -35.494 #kJ/mol +ZrSiO4 = -4 H+ + H4(SiO4) + Zr+4 + log_k -14.36 + delta_h -35.494 #kJ/mol # Enthalpy of formation: -2034.200 kJ/mol 05BRO/CUR - -analytic -20.57828E+0 00.00000E+0 18.53981E+2 00.00000E+0 00.00000E+0 + -analytic -20.57828E+0 00E+0 18.53981E+2 00E+0 00E+0 # PMATCH GASES CH4(g) -CH4 = +10.000H+ +8.000e- +1.000CO3-2 -3.000H2O - log_k -41.05 - delta_h +257.133 #kJ/mol +CH4 = 10 H+ + 8 e- + CO3-2 - 3 H2O + log_k -41.05 + delta_h 257.133 #kJ/mol # Enthalpy of formation: -74.873 kJ/mol 98CHA - -analytic 39.97768E-1 00.00000E+0 -13.43099E+3 00.00000E+0 00.00000E+0 + -analytic 39.97768E-1 00E+0 -13.43099E+3 00E+0 00E+0 Cl2(g) -Cl2 = -2.000e- +2.000Cl- - log_k +45.98 - delta_h -334.160 #kJ/mol +Cl2 = -2 e- + 2 Cl- + log_k 45.98 + delta_h -334.16 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 89COX/WAG - -analytic -12.56232E+0 00.00000E+0 17.45439E+3 00.00000E+0 00.00000E+0 + -analytic -12.56232E+0 00E+0 17.45439E+3 00E+0 00E+0 CO(g) -CO = +4.000H+ +2.000e- +1.000CO3-2 -2.000H2O - log_k -14.64 - delta_h +6.960 #kJ/mol +CO = 4 H+ + 2 e- + CO3-2 - 2 H2O + log_k -14.64 + delta_h 6.96 #kJ/mol # Enthalpy of formation: -110.530 kJ/mol 89COX/WAG - -analytic -13.42066E+0 00.00000E+0 -36.35461E+1 00.00000E+0 00.00000E+0 + -analytic -13.42066E+0 00E+0 -36.35461E+1 00E+0 00E+0 CO2(g) -CO2 = +2.000H+ +1.000CO3-2 -1.000H2O - log_k -18.15 - delta_h +4.110 #kJ/mol +CO2 = 2 H+ + CO3-2 - H2O + log_k -18.15 + delta_h 4.11 #kJ/mol # Enthalpy of formation: -393.510 kJ/mol 89COX/WAG - -analytic -17.42996E+0 00.00000E+0 -21.46803E+1 00.00000E+0 00.00000E+0 + -analytic -17.42996E+0 00E+0 -21.46803E+1 00E+0 00E+0 F2(g) -F2 = -2.000e- +2.000F- - log_k +98.64 - delta_h -670.700 #kJ/mol +F2 = -2 e- + 2 F- + log_k 98.64 + delta_h -670.7 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 89COX/WAG - -analytic -18.86160E+0 00.00000E+0 35.03310E+3 00.00000E+0 00.00000E+0 + -analytic -18.8616E+0 00E+0 35.0331E+3 00E+0 00E+0 H2(g) -H2 = +2.000H+ +2.000e- - log_k +0.00 - delta_h +0.000 #kJ/mol +H2 = 2 H+ + 2 e- + log_k 0 + delta_h 0 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 89COX/WAG - -analytic 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 + -analytic 00E+0 00E+0 00E+0 00E+0 00E+0 H2O(g) -H2O = +2.000H+ +2.000e- +0.500O2 - log_k -41.50 - delta_h +235.759 #kJ/mol +H2O = 2 H+ + 2 e- + 0.5 O2 + log_k -41.5 + delta_h 235.759 #kJ/mol # Enthalpy of formation: -241.826 kJ/mol 89COX/WAG - -analytic -19.67962E-2 00.00000E+0 -12.31455E+3 00.00000E+0 00.00000E+0 + -analytic -19.67962E-2 00E+0 -12.31455E+3 00E+0 00E+0 H2S(g) -H2S = +1.000H+ +1.000HS- - log_k -8.00 - delta_h +4.300 #kJ/mol +H2S = H+ + HS- + log_k -8 + delta_h 4.3 #kJ/mol # Enthalpy of formation: -20.600 kJ/mol 89COX/WAG - -analytic -72.46672E-1 00.00000E+0 -22.46046E+1 00.00000E+0 00.00000E+0 + -analytic -72.46672E-1 00E+0 -22.46046E+1 00E+0 00E+0 HCl(g) -HCl = +1.000H+ +1.000Cl- - log_k +6.29 - delta_h -74.770 #kJ/mol +HCl = H+ + Cl- + log_k 6.29 + delta_h -74.77 #kJ/mol # Enthalpy of formation: -92.310 kJ/mol 89COX/WAG - -analytic -68.09142E-1 00.00000E+0 39.05509E+2 00.00000E+0 00.00000E+0 + -analytic -68.09142E-1 00E+0 39.05509E+2 00E+0 00E+0 Hg(CH3)2(g) -Hg(CH3)2 = -2.000H+ +2.000CH4 +1.000Hg+2 - log_k -8.82 #18BLA/BUR - -analytic -88.20000E-1 00.00000E+0 00.00000E+0 00.00000E+0 00.00000E+0 +Hg(CH3)2 = -2 H+ + 2 CH4 + Hg+2 + log_k -8.82 #18BLA/BUR + -analytic -88.2E-1 00E+0 00E+0 00E+0 00E+0 N2(g) -N2 = +12.000H+ +10.000e- +2.000NO3- -6.000H2O - log_k -210.45 - delta_h +1301.280 #kJ/mol +N2 = 12 H+ + 10 e- + 2 NO3- - 6 H2O + log_k -210.45 + delta_h 1301.28 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 89COX/WAG - -analytic 17.52447E+0 00.00000E+0 -67.97059E+3 00.00000E+0 00.00000E+0 + -analytic 17.52447E+0 00E+0 -67.97059E+3 00E+0 00E+0 O2(g) -O2 = +1.000O2 - log_k -2.90 - delta_h -12.134 #kJ/mol +O2 = O2 + log_k -2.9 + delta_h -12.134 #kJ/mol # Enthalpy of formation: +0.000 kJ/mol 89COX/WAG - -analytic -50.25786E-1 00.00000E+0 63.38030E+1 00.00000E+0 00.00000E+0 + -analytic -50.25786E-1 00E+0 63.3803E+1 00E+0 00E+0 SO2(g) -SO2 = +2.000H+ +1.000SO3-2 -1.000H2O - log_k -8.94 - delta_h -48.420 #kJ/mol +SO2 = 2 H+ + SO3-2 - H2O + log_k -8.94 + delta_h -48.42 #kJ/mol # Enthalpy of formation: -296.810 kJ/mol 89COX/WAG - -analytic -17.42282E+0 00.00000E+0 25.29153E+2 00.00000E+0 00.00000E+0 + -analytic -17.42282E+0 00E+0 25.29153E+2 00E+0 00E+0 From 26398a442446dc31463fb08c3d1cd06df609b633 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Sun, 19 May 2024 22:32:41 -0600 Subject: [PATCH 31/57] lsp of databases, changed alk of e- to 1.0 in all databases, modified sit.dat --- Amm.dat | 2070 ++-- Tipping_Hurley.dat | 4590 ++++----- iso.dat | 5900 +++++------ llnl.dat | 22878 ++++++++++++++++++++++--------------------- minimum.dat | 94 +- minteq.dat | 8718 +++++++++-------- minteq.v4.dat | 19238 ++++++++++++++++++------------------ phreeqc.dat | 2072 ++-- phreeqc_rates.dat | 2170 ++-- pitzer.dat | 1278 +-- sit.dat | 57 +- wateq4f.dat | 4292 ++++---- 12 files changed, 36716 insertions(+), 36641 deletions(-) diff --git a/Amm.dat b/Amm.dat index 4f815c5b..8c8c4701 100644 --- a/Amm.dat +++ b/Amm.dat @@ -1,69 +1,72 @@ +# File 1 = C:\GitPrograms\phreeqc3-1\database\Amm.dat, 17/05/2024 14:30, 1947 lines, 55811 bytes, md5=f11f0d8a8ca35e2b27e82514f241db82 +# Created 17 May 2024 14:30:37 +# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "Amm.dat" + # PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on: # diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. # Details are given at the end of this file. SOLUTION_MASTER_SPECIES # -#element species alk gfw_formula element_gfw +#element species alk gfw_formula element_gfw # -H H+ -1.0 H 1.008 -H(0) H2 0 H -H(1) H+ -1.0 H -E e- 0 0 0 -O H2O 0 O 16.0 -O(0) O2 0 O -O(-2) H2O 0 0 -Ca Ca+2 0 Ca 40.08 -Mg Mg+2 0 Mg 24.312 -Na Na+ 0 Na 22.9898 -K K+ 0 K 39.102 -Fe Fe+2 0 Fe 55.847 -Fe(+2) Fe+2 0 Fe -Fe(+3) Fe+3 -2.0 Fe -Mn Mn+2 0 Mn 54.938 -Mn(+2) Mn+2 0 Mn -Mn(+3) Mn+3 0 Mn -Al Al+3 0 Al 26.9815 -Ba Ba+2 0 Ba 137.34 -Sr Sr+2 0 Sr 87.62 -Si H4SiO4 0 SiO2 28.0843 -Cl Cl- 0 Cl 35.453 -C CO3-2 2.0 HCO3 12.0111 -C(+4) CO3-2 2.0 HCO3 -C(-4) CH4 0 CH4 -Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05 -S SO4-2 0 SO4 32.064 -S(6) SO4-2 0 SO4 -S(-2) HS- 1.0 S -N NO3- 0 N 14.0067 -N(+5) NO3- 0 NO3 -N(+3) NO2- 0 NO2 -N(0) N2 0 N -# N(-3) NH4+ NH4 14.0067 -Amm AmmH+ 0 AmmH 17.031 -B H3BO3 0 B 10.81 -P PO4-3 2.0 P 30.9738 -F F- 0 F 18.9984 -Li Li+ 0 Li 6.939 -Br Br- 0 Br 79.904 -Zn Zn+2 0 Zn 65.37 -Cd Cd+2 0 Cd 112.4 -Pb Pb+2 0 Pb 207.19 -Cu Cu+2 0 Cu 63.546 -Cu(+2) Cu+2 0 Cu -Cu(+1) Cu+1 0 Cu -# redox-uncoupled gases -Hdg Hdg 0 Hdg 2.016 # H2 gas -Oxg Oxg 0 Oxg 32 # O2 gas -Mtg Mtg 0 Mtg 16.032 # CH4 gas -Sg H2Sg 0.0 H2Sg 32.064 # H2S gas -Ntg Ntg 0 Ntg 28.0134 # N2 gas - +H H+ -1 H 1.008 +H(0) H2 0 H +H(1) H+ -1 H +E e- 1 0 0 +O H2O 0 O 16 +O(0) O2 0 O +O(-2) H2O 0 0 +Ca Ca+2 0 Ca 40.08 +Mg Mg+2 0 Mg 24.312 +Na Na+ 0 Na 22.9898 +K K+ 0 K 39.102 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe +Fe(+3) Fe+3 -2 Fe +Mn Mn+2 0 Mn 54.938 +Mn(+2) Mn+2 0 Mn +Mn(+3) Mn+3 0 Mn +Al Al+3 0 Al 26.9815 +Ba Ba+2 0 Ba 137.34 +Sr Sr+2 0 Sr 87.62 +Si H4SiO4 0 SiO2 28.0843 +Cl Cl- 0 Cl 35.453 +C CO3-2 2 HCO3 12.0111 +C(+4) CO3-2 2 HCO3 +C(-4) CH4 0 CH4 +Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05 +S SO4-2 0 SO4 32.064 +S(6) SO4-2 0 SO4 +S(-2) HS- 1 S +N NO3- 0 N 14.0067 +N(+5) NO3- 0 NO3 +N(+3) NO2- 0 NO2 +N(0) N2 0 N +#N(-3) NH4+ 0 NH4 14.0067 +Amm AmmH+ 0 AmmH 17.031 +B H3BO3 0 B 10.81 +P PO4-3 2 P 30.9738 +F F- 0 F 18.9984 +Li Li+ 0 Li 6.939 +Br Br- 0 Br 79.904 +Zn Zn+2 0 Zn 65.37 +Cd Cd+2 0 Cd 112.4 +Pb Pb+2 0 Pb 207.19 +Cu Cu+2 0 Cu 63.546 +Cu(+2) Cu+2 0 Cu +Cu(+1) Cu+1 0 Cu +# redox-uncoupled gases +Hdg Hdg 0 Hdg 2.016 # H2 gas +Oxg Oxg 0 Oxg 32 # O2 gas +Mtg Mtg 0 Mtg 16.032 # CH4 gas +Sg H2Sg 0 H2Sg 32.064 # H2S gas +Ntg Ntg 0 Ntg 28.0134 # N2 gas SOLUTION_SPECIES H+ = H+ - -gamma 9.0 0 - -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 # for viscosity parameters see ref. 4 - -dw 9.31e-9 838 16.315 0 2.376 24.01 0 + -gamma 9 0 + -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4 + -dw 9.31e-9 838 16.315 0 2.376 24.01 0 # Dw(25 C) dw_T a a2 visc a3 a_v_dif # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif @@ -76,585 +79,585 @@ H+ = H+ # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT. e- = e- H2O = H2O - -dw 2.299e-9 -254 + -dw 2.299e-9 -254 # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence Li+ = Li+ - -gamma 6.0 0 # The apparent volume parameters are defined in ref. 1 & 2 - -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138 - -viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl - -dw 1.03e-9 -14 4.03 0.8341 1.679 + -gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2 + -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138 + -viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl + -dw 1.03e-9 -14 4.03 0.8341 1.679 Na+ = Na+ - -gamma 4.0 0.075 - -gamma 4.08 0.082 # halite solubility - -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 + -gamma 4 0.075 + -gamma 4.08 0.082 # halite solubility + -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 # for densities (rho) when I > 3. - -viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062 - -dw 1.33e-9 75 3.627 0 0.7037 + -viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062 + -dw 1.33e-9 75 3.627 0 0.7037 K+ = K+ - -gamma 3.5 0.015 - -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 - -viscosity 0.116 -0.191 1.52e-2 1.40e-2 2.59e-2 0.9028 - -dw 1.96e-9 254 3.484 0 0.1964 + -gamma 3.5 0.015 + -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 + -viscosity 0.116 -0.191 1.52e-2 1.4e-2 2.59e-2 0.9028 + -dw 1.96e-9 254 3.484 0 0.1964 Mg+2 = Mg+2 - -gamma 5.5 0.20 - -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 - -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 - -dw 0.705e-9 -4 5.569 0 1.047 + -gamma 5.5 0.2 + -Vm -1.41 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 + -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 + -dw 0.705e-9 -4 5.569 0 1.047 Ca+2 = Ca+2 - -gamma 5.0 0.1650 - -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 - -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.30 # ref. 4, CaCl2 < 6 M - -dw 0.792e-9 34 5.411 0 1.046 + -gamma 5 0.165 + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1 + -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.3 # ref. 4, CaCl2 < 6 M + -dw 0.792e-9 34 5.411 0 1.046 Sr+2 = Sr+2 - -gamma 5.260 0.121 - -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 - -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 - -dw 0.794e-9 160 0.680 0.767 1e-9 0.912 + -gamma 5.26 0.121 + -Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97 + -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 + -dw 0.794e-9 160 0.68 0.767 1e-9 0.912 Ba+2 = Ba+2 - -gamma 5.0 0 - -gamma 4.0 0.153 # Barite solubility - -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 - -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768 - -dw 0.848e-9 174 10.53 0 3.0 + -gamma 5 0 + -gamma 4 0.153 # Barite solubility + -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 + -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768 + -dw 0.848e-9 174 10.53 0 3 Fe+2 = Fe+2 - -gamma 6.0 0 - -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 - -dw 0.719e-9 + -gamma 6 0 + -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 + -dw 0.719e-9 Mn+2 = Mn+2 - -gamma 6.0 0 - -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 - -dw 0.688e-9 + -gamma 6 0 + -Vm -1.1 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 + -dw 0.688e-9 Al+3 = Al+3 - -gamma 9.0 0 - -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353. - -dw 0.559e-9 + -gamma 9 0 + -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353 + -dw 0.559e-9 H4SiO4 = H4SiO4 - -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 - -dw 1.10e-9 + -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt 2*H2O in a1 + -dw 1.1e-9 Cl- = Cl- - -gamma 3.5 0.015 - -gamma 3.63 0.017 # cf. pitzer.dat - -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 - -viscosity 0 0 0 0 0 0 1 # the reference solute - -dw 2.033e-9 216 3.160 0.2071 0.7432 + -gamma 3.5 0.015 + -gamma 3.63 0.017 # cf. pitzer.dat + -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 + -viscosity 0 0 0 0 0 0 1 # the reference solute + -dw 2.033e-9 216 3.16 0.2071 0.7432 CO3-2 = CO3-2 - -gamma 5.4 0 - -Vm 6.09 -2.78 -0.405 -5.30 5.02 0 0.169 101 -1.38e-2 0.9316 - -viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147 - -dw 0.955e-9 -103 2.246 7.13e-2 0.3686 + -gamma 5.4 0 + -Vm 6.09 -2.78 -0.405 -5.3 5.02 0 0.169 101 -1.38e-2 0.9316 + -viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147 + -dw 0.955e-9 -103 2.246 7.13e-2 0.3686 SO4-2 = SO4-2 - -gamma 5.0 -0.04 - -Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC - -viscosity -0.30 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605 - -dw 1.07e-9 -114 17 6.02e-2 4.94e-2 + -gamma 5 -0.04 + -Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC + -viscosity -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605 + -dw 1.07e-9 -114 17 6.02e-2 4.94e-2 NO3- = NO3- - -gamma 3.0 0 - -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 - -viscosity 8.37e-2 -0.458 1.54e-2 0.340 1.79e-2 5.02e-2 0.7381 - -dw 1.90e-9 104 1.11 + -gamma 3 0 + -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 + -viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381 + -dw 1.9e-9 104 1.11 AmmH+ = AmmH+ - -gamma 2.5 0 - -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 - -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 - -dw 1.98e-9 178 3.747 0 1.220 + -gamma 2.5 0 + -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 + -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 + -dw 1.98e-9 178 3.747 0 1.22 H3BO3 = H3BO3 - -Vm 7.0643 8.8547 3.5844 -3.1451 -0.20 # supcrt - -dw 1.1e-9 + -Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt + -dw 1.1e-9 PO4-3 = PO4-3 - -gamma 4.0 0 - -Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 - -dw 0.612e-9 + -gamma 4 0 + -Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 + -dw 0.612e-9 F- = F- - -gamma 3.5 0 - -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 - -viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586 - -dw 1.46e-9 -36 4.352 + -gamma 3.5 0 + -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 + -viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586 + -dw 1.46e-9 -36 4.352 Br- = Br- - -gamma 3.0 0 - -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 - -viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.820 - -dw 2.01e-9 139 2.94 0 1.304 + -gamma 3 0 + -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 + -viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.82 + -dw 2.01e-9 139 2.94 0 1.304 Zn+2 = Zn+2 - -gamma 5.0 0 - -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 - -dw 0.715e-9 + -gamma 5 0 + -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 + -dw 0.715e-9 Cd+2 = Cd+2 - -Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1 - -dw 0.717e-9 + -Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1 + -dw 0.717e-9 Pb+2 = Pb+2 - -Vm -0.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt - -dw 0.945e-9 + -Vm -0.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt + -dw 0.945e-9 Cu+2 = Cu+2 - -gamma 6.0 0 - -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 - -dw 0.733e-9 + -gamma 6 0 + -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 + -dw 0.733e-9 # redox-uncoupled gases Hdg = Hdg # H2 - -Vm 6.52 0.78 0.12 # supcrt - -dw 5.13e-9 + -Vm 6.52 0.78 0.12 # supcrt + -dw 5.13e-9 Oxg = Oxg # O2 - -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt - -dw 2.35e-9 + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -dw 2.35e-9 Mtg = Mtg # CH4 - -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 - -dw 1.85e-9 + -Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 1.85e-9 Ntg = Ntg # N2 - -Vm 7 # Pray et al., 1952, IEC 44. 1146 - -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 + -Vm 7 # Pray et al., 1952, IEC 44 1146 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 H2Sg = H2Sg # H2S - -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 - -dw 2.1e-9 + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 2.1e-9 # aqueous species H2O = OH- + H+ - -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 - -gamma 3.5 0 - -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 - -viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH - -dw 5.27e-9 478 0.8695 + -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 + -gamma 3.5 0 + -Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1 + -viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH + -dw 5.27e-9 478 0.8695 2 H2O = O2 + 4 H+ + 4 e- - -log_k -86.08 + -log_k -86.08 -delta_h 134.79 kcal - -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt - -dw 2.35e-9 + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -dw 2.35e-9 2 H+ + 2 e- = H2 - -log_k -3.15 + -log_k -3.15 -delta_h -1.759 kcal - -Vm 6.52 0.78 0.12 # supcrt - -dw 5.13e-9 + -Vm 6.52 0.78 0.12 # supcrt + -dw 5.13e-9 H+ + Cl- = HCl - -log_k -0.5 - -analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50C - -gamma 0 0.4256 - -viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223 + -log_k -0.5 + -analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50C + -gamma 0 0.4256 + -viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223 CO3-2 + H+ = HCO3- - -log_k 10.329; -delta_h -3.561 kcal - -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 - -gamma 5.4 0 - -Vm 10.26 -2.92 -12.58 -0.241 2.23 0 -5.49 320 2.83e-2 1.144 - -viscosity -0.6 1.366 -1.216e-2 0e-2 3.139e-2 -1.135 1.253 - -dw 1.18e-9 -190 11.386 + -log_k 10.329; -delta_h -3.561 kcal + -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 + -gamma 5.4 0 + -Vm 10.26 -2.92 -12.58 -0.241 2.23 0 -5.49 320 2.83e-2 1.144 + -viscosity -0.6 1.366 -1.216e-2 0e-2 3.139e-2 -1.135 1.253 + -dw 1.18e-9 -190 11.386 CO3-2 + 2 H+ = CO2 + H2O - -log_k 16.681 + -log_k 16.681 -delta_h -5.738 kcal - -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 - -Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171 - -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 - -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 -2CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T - -log_k -1.8 - -analytical_expression 8.68 -0.0103 -2190 - -Vm 14.58 1.84 4.14 -2.46 -3.20 - -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 + -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 + -Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171 + -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 +2 CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T + -log_k -1.8 + -analytical_expression 8.68 -0.0103 -2190 + -Vm 14.58 1.84 4.14 -2.46 -3.2 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O - -log_k 41.071 + -log_k 41.071 -delta_h -61.039 kcal - -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 - -dw 1.85e-9 + -Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 1.85e-9 SO4-2 + H+ = HSO4- - -log_k 1.988; -delta_h 3.85 kcal - -analytic -56.889 0.006473 2307.9 19.8858 - -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 - -viscosity 0.5 -6.97e-2 6.07e-2 1e-5 -0.1333 0.4865 0.7987 - -dw 1.22e-9 1000 15.0 2.861 + -log_k 1.988; -delta_h 3.85 kcal + -analytic -56.889 0.006473 2307.9 19.8858 + -Vm 8.2 9.259 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 + -viscosity 0.5 -6.97e-2 6.07e-2 1e-5 -0.1333 0.4865 0.7987 + -dw 1.22e-9 1000 15 2.861 HS- = S-2 + H+ - -log_k -12.918 - -delta_h 12.1 kcal - -gamma 5.0 0 - -dw 0.731e-9 + -log_k -12.918 + -delta_h 12.1 kcal + -gamma 5 0 + -dw 0.731e-9 SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O - -log_k 33.65 - -delta_h -60.140 kcal - -gamma 3.5 0 - -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt - -dw 1.73e-9 + -log_k 33.65 + -delta_h -60.14 kcal + -gamma 3.5 0 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt + -dw 1.73e-9 HS- + H+ = H2S - -log_k 6.994; -delta_h -5.30 kcal - -analytical -11.17 0.02386 3279.0 - -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 - -dw 2.1e-9 -2H2S = (H2S)2 # activity correction for H2S solubility at high P, T - -analytical_expression 10.227 -0.01384 -2200 - -Vm 36.41 -71.95 0 0 2.58 - -dw 2.1e-9 + -log_k 6.994; -delta_h -5.3 kcal + -analytical -11.17 0.02386 3279 + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 2.1e-9 +2 H2S = (H2S)2 # activity correction for H2S solubility at high P, T + -analytical_expression 10.227 -0.01384 -2200 + -Vm 36.41 -71.95 0 0 2.58 + -dw 2.1e-9 H2Sg = HSg- + H+ - -log_k -6.994; -delta_h 5.30 kcal - -analytical_expression 11.17 -0.02386 -3279.0 - -gamma 3.5 0 - -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt - -dw 1.73e-9 -2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T - -analytical_expression 10.227 -0.01384 -2200 - -Vm 36.41 -71.95 0 0 2.58 - -dw 2.1e-9 + -log_k -6.994; -delta_h 5.3 kcal + -analytical_expression 11.17 -0.02386 -3279 + -gamma 3.5 0 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt + -dw 1.73e-9 +2 H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T + -analytical_expression 10.227 -0.01384 -2200 + -Vm 36.41 -71.95 0 0 2.58 + -dw 2.1e-9 NO3- + 2 H+ + 2 e- = NO2- + H2O - -log_k 28.570 - -delta_h -43.760 kcal - -gamma 3.0 0 - -Vm 5.5864 5.8590 3.4472 -3.0212 1.1847 # supcrt - -dw 1.91e-9 + -log_k 28.57 + -delta_h -43.76 kcal + -gamma 3 0 + -Vm 5.5864 5.859 3.4472 -3.0212 1.1847 # supcrt + -dw 1.91e-9 2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O - -log_k 207.08 - -delta_h -312.130 kcal - -Vm 7 # Pray et al., 1952, IEC 44. 1146 - -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 + -log_k 207.08 + -delta_h -312.13 kcal + -Vm 7 # Pray et al., 1952, IEC 44 1146 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 AmmH+ = Amm + H+ - -log_k -9.252 - -delta_h 12.48 kcal - -analytic 0.6322 -0.001225 -2835.76 - -Vm 6.69 2.8 3.58 -2.88 1.43 - -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 - -dw 2.28e-9 + -log_k -9.252 + -delta_h 12.48 kcal + -analytic 0.6322 -0.001225 -2835.76 + -Vm 6.69 2.8 3.58 -2.88 1.43 + -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 + -dw 2.28e-9 #NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O # -log_k 119.077 # -delta_h -187.055 kcal # -gamma 2.5 0 # -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 AmmH+ + SO4-2 = AmmHSO4- - -gamma 6.54 -0.08 - -log_k 1.106; -delta_h 4.30 kcal - -Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339 - -viscosity 0.24 0 0 3.3e-3 -0.10 0.528 0.748 - -dw 1.35e-9 500 12.50 3.0 -1 + -gamma 6.54 -0.08 + -log_k 1.106; -delta_h 4.3 kcal + -Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339 + -viscosity 0.24 0 0 3.3e-3 -0.1 0.528 0.748 + -dw 1.35e-9 500 12.5 3 -1 H3BO3 = H2BO3- + H+ - -log_k -9.24 - -delta_h 3.224 kcal + -log_k -9.24 + -delta_h 3.224 kcal H3BO3 + F- = BF(OH)3- - -log_k -0.4 - -delta_h 1.850 kcal + -log_k -0.4 + -delta_h 1.85 kcal H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O - -log_k 7.63 - -delta_h 1.618 kcal + -log_k 7.63 + -delta_h 1.618 kcal H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O - -log_k 13.67 + -log_k 13.67 -delta_h -1.614 kcal H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O - -log_k 20.28 + -log_k 20.28 -delta_h -1.846 kcal PO4-3 + H+ = HPO4-2 - -log_k 12.346 - -delta_h -3.530 kcal - -gamma 5.0 0 - -dw 0.69e-9 - -Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1 + -log_k 12.346 + -delta_h -3.53 kcal + -gamma 5 0 + -dw 0.69e-9 + -Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1 PO4-3 + 2 H+ = H2PO4- - -log_k 19.553 - -delta_h -4.520 kcal - -gamma 5.4 0 - -Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1 - -dw 0.846e-9 -PO4-3 + 3H+ = H3PO4 - log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3 - delta_h -10.1 kJ - -Vm 7.47 12.4 6.29 -3.29 0 + -log_k 19.553 + -delta_h -4.52 kcal + -gamma 5.4 0 + -Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1 + -dw 0.846e-9 +PO4-3 + 3 H+ = H3PO4 + log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3 + delta_h -10.1 kJ + -Vm 7.47 12.4 6.29 -3.29 0 H+ + F- = HF - -log_k 3.18 - -delta_h 3.18 kcal - -analytic -2.033 0.012645 429.01 - -Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt + -log_k 3.18 + -delta_h 3.18 kcal + -analytic -2.033 0.012645 429.01 + -Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt H+ + 2 F- = HF2- - -log_k 3.76 - -delta_h 4.550 kcal - -Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt + -log_k 3.76 + -delta_h 4.55 kcal + -Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt Ca+2 + H2O = CaOH+ + H+ - -log_k -12.78 + -log_k -12.78 Ca+2 + CO3-2 = CaCO3 - -log_k 3.224; -delta_h 3.545 kcal - -analytic -1228.732 -0.299440 35512.75 485.818 - -dw 4.46e-10 # complexes: calc'd with the Pikal formula - -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt + -log_k 3.224; -delta_h 3.545 kcal + -analytic -1228.732 -0.29944 35512.75 485.818 + -dw 4.46e-10 # complexes: calc'd with the Pikal formula + -Vm -.243 -8.3748 9.0417 -2.4328 -.03 # supcrt Ca+2 + CO3-2 + H+ = CaHCO3+ - -log_k 10.91; -delta_h 4.38 kcal - -analytic -6.009 3.377e-2 2044 - -gamma 6.0 0 - -Vm 30.19 .010 5.75 -2.78 .308 5.4 - -dw 5.06e-10 + -log_k 10.91; -delta_h 4.38 kcal + -analytic -6.009 3.377e-2 2044 + -gamma 6 0 + -Vm 30.19 .01 5.75 -2.78 .308 5.4 + -dw 5.06e-10 Ca+2 + SO4-2 = CaSO4 - -log_k 2.25 - -delta_h 1.325 kcal + -log_k 2.25 + -delta_h 1.325 kcal -dw 4.71e-10 - -Vm 2.7910 -.9666 6.1300 -2.7390 -.0010 # supcrt + -Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt Ca+2 + HSO4- = CaHSO4+ - -log_k 1.08 + -log_k 1.08 Ca+2 + PO4-3 = CaPO4- - -log_k 6.459 - -delta_h 3.10 kcal - -gamma 5.4 0.0 + -log_k 6.459 + -delta_h 3.1 kcal + -gamma 5.4 0 Ca+2 + HPO4-2 = CaHPO4 - -log_k 2.739 + -log_k 2.739 -delta_h 3.3 kcal Ca+2 + H2PO4- = CaH2PO4+ - -log_k 1.408 + -log_k 1.408 -delta_h 3.4 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 # Ca+2 + F- = CaF+ # -log_k 0.94 # -delta_h 4.120 kcal # -gamma 5.5 0.0 # -Vm .9846 -5.3773 7.8635 -2.5567 .6911 5.5 # supcrt Mg+2 + H2O = MgOH+ + H+ - -log_k -11.44 + -log_k -11.44 -delta_h 15.952 kcal - -gamma 6.5 0 + -gamma 6.5 0 Mg+2 + CO3-2 = MgCO3 - -log_k 2.98 - -delta_h 2.713 kcal - -analytic 0.9910 0.00667 - -Vm -0.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt - -dw 4.21e-10 + -log_k 2.98 + -delta_h 2.713 kcal + -analytic 0.991 0.00667 + -Vm -0.5837 -9.2067 9.3687 -2.3984 -.03 # supcrt + -dw 4.21e-10 Mg+2 + H+ + CO3-2 = MgHCO3+ - -log_k 11.399 + -log_k 11.399 -delta_h -2.771 kcal - -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 - -gamma 4.0 0 - -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt - -dw 4.78e-10 + -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 + -gamma 4 0 + -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt + -dw 4.78e-10 Mg+2 + SO4-2 = MgSO4 - -gamma 0 0.20 - -log_k 2.42; -delta_h 19.0 kJ - -analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC - -Vm 8.65 -10.21 29.58 -18.60 1.061 - -viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.70e-3 0.696 - -dw 4.45e-10 + -gamma 0 0.2 + -log_k 2.42; -delta_h 19 kJ + -analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -Vm 8.65 -10.21 29.58 -18.6 1.061 + -viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696 + -dw 4.45e-10 SO4-2 + MgSO4 = Mg(SO4)2-2 - -gamma 7 0.047 - -log_k 0.52; -delta_h -13.6 kJ - -analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC - -Vm -8.14 -62.20 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2 - -viscosity -0.169 5e-4 -5.69e-2 0.110 2.03e-3 2.027 -1e-3 - -dw 0.845e-9 -200 8.0 0 0.965 + -gamma 7 0.047 + -log_k 0.52; -delta_h -13.6 kJ + -analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -Vm -8.14 -62.2 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2 + -viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3 + -dw 0.845e-9 -200 8 0 0.965 Mg+2 + PO4-3 = MgPO4- - -log_k 6.589 - -delta_h 3.10 kcal - -gamma 5.4 0 + -log_k 6.589 + -delta_h 3.1 kcal + -gamma 5.4 0 Mg+2 + HPO4-2 = MgHPO4 - -log_k 2.87 + -log_k 2.87 -delta_h 3.3 kcal Mg+2 + H2PO4- = MgH2PO4+ - -log_k 1.513 + -log_k 1.513 -delta_h 3.4 kcal - -gamma 5.4 0 + -gamma 5.4 0 Mg+2 + F- = MgF+ - -log_k 1.82 - -delta_h 3.20 kcal - -gamma 4.5 0 - -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt + -log_k 1.82 + -delta_h 3.2 kcal + -gamma 4.5 0 + -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt Na+ + OH- = NaOH - -log_k -10 # remove this complex + -log_k -10 # remove this complex Na+ + HCO3- = NaHCO3 - -log_k -0.06; -delta_h 21 kJ - -gamma 0 0.2 - -Vm 7.95 0 0 0 0.609 - -viscosity -4e-2 -2.717 1.67e-5 - -dw 6.73e-10 + -log_k -0.06; -delta_h 21 kJ + -gamma 0 0.2 + -Vm 7.95 0 0 0 0.609 + -viscosity -4e-2 -2.717 1.67e-5 + -dw 6.73e-10 Na+ + SO4-2 = NaSO4- - -gamma 5.5 0 - -log_k 0.6; -delta_h -14.4 kJ - -analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC - -Vm 1.99 -10.78 21.88 -12.70 1.601 5 32.38 501 1.565e-2 0.2325 - -viscosity 0.20 -5.93e-2 -4.0e-4 8.46e-3 1.78e-3 2.308 -0.208 - -dw 1.13e-9 -23 8.50 0.392 0.521 + -gamma 5.5 0 + -log_k 0.6; -delta_h -14.4 kJ + -analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC + -Vm 1.99 -10.78 21.88 -12.7 1.601 5 32.38 501 1.565e-2 0.2325 + -viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208 + -dw 1.13e-9 -23 8.5 0.392 0.521 Na+ + HPO4-2 = NaHPO4- - -log_k 0.29 - -gamma 5.4 0 - -Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1 + -log_k 0.29 + -gamma 5.4 0 + -Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1 Na+ + F- = NaF - -log_k -0.24 - -Vm 2.7483 -1.0708 6.1709 -2.7347 -.030 # supcrt + -log_k -0.24 + -Vm 2.7483 -1.0708 6.1709 -2.7347 -.03 # supcrt K+ + HCO3- = KHCO3 - -log_k -0.35; -delta_h 12 kJ - -gamma 0 9.4e-3 - -Vm 9.48 0 0 0 -0.542 - -viscosity 0.7 -1.289 9e-2 + -log_k -0.35; -delta_h 12 kJ + -gamma 0 9.4e-3 + -Vm 9.48 0 0 0 -0.542 + -viscosity 0.7 -1.289 9e-2 K+ + SO4-2 = KSO4- - -gamma 5.4 0.19 - -log_k 0.6; -delta_h -10.4 kJ - -analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC - -Vm 13.48 -18.03 61.74 -19.60 2.046 5.4 -17.32 0 0.1522 1.919 - -viscosity -1.0 1.06 1e-4 -0.464 3.78e-2 0.539 -0.690 - -dw 0.90e-9 63 8.48 0 1.80 + -gamma 5.4 0.19 + -log_k 0.6; -delta_h -10.4 kJ + -analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC + -Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919 + -viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69 + -dw 0.9e-9 63 8.48 0 1.8 K+ + HPO4-2 = KHPO4- - -log_k 0.29 - -gamma 5.4 0 - -Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1 + -log_k 0.29 + -gamma 5.4 0 + -Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1 Fe+2 + H2O = FeOH+ + H+ - -log_k -9.5 - -delta_h 13.20 kcal - -gamma 5.0 0 -Fe+2 + 3H2O = Fe(OH)3- + 3H+ - -log_k -31.0 + -log_k -9.5 + -delta_h 13.2 kcal + -gamma 5 0 +Fe+2 + 3 H2O = Fe(OH)3- + 3 H+ + -log_k -31 -delta_h 30.3 kcal - -gamma 5.0 0 + -gamma 5 0 Fe+2 + Cl- = FeCl+ - -log_k 0.14 + -log_k 0.14 Fe+2 + CO3-2 = FeCO3 - -log_k 4.38 + -log_k 4.38 Fe+2 + HCO3- = FeHCO3+ - -log_k 2.0 + -log_k 2 Fe+2 + SO4-2 = FeSO4 - -log_k 2.25 - -delta_h 3.230 kcal - -Vm -13 0 123 + -log_k 2.25 + -delta_h 3.23 kcal + -Vm -13 0 123 Fe+2 + HSO4- = FeHSO4+ - -log_k 1.08 -Fe+2 + 2HS- = Fe(HS)2 - -log_k 8.95 -Fe+2 + 3HS- = Fe(HS)3- - -log_k 10.987 + -log_k 1.08 +Fe+2 + 2 HS- = Fe(HS)2 + -log_k 8.95 +Fe+2 + 3 HS- = Fe(HS)3- + -log_k 10.987 Fe+2 + HPO4-2 = FeHPO4 - -log_k 3.6 + -log_k 3.6 Fe+2 + H2PO4- = FeH2PO4+ - -log_k 2.7 - -gamma 5.4 0 + -log_k 2.7 + -gamma 5.4 0 Fe+2 + F- = FeF+ - -log_k 1.0 + -log_k 1 Fe+2 = Fe+3 + e- - -log_k -13.02 - -delta_h 9.680 kcal - -gamma 9.0 0 + -log_k -13.02 + -delta_h 9.68 kcal + -gamma 9 0 Fe+3 + H2O = FeOH+2 + H+ - -log_k -2.19 - -delta_h 10.4 kcal - -gamma 5.0 0 + -log_k -2.19 + -delta_h 10.4 kcal + -gamma 5 0 Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ - -log_k -5.67 - -delta_h 17.1 kcal - -gamma 5.4 0 + -log_k -5.67 + -delta_h 17.1 kcal + -gamma 5.4 0 Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ - -log_k -12.56 - -delta_h 24.8 kcal + -log_k -12.56 + -delta_h 24.8 kcal Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ - -log_k -21.6 - -delta_h 31.9 kcal - -gamma 5.4 0 -Fe+2 + 2H2O = Fe(OH)2 + 2H+ - -log_k -20.57 + -log_k -21.6 + -delta_h 31.9 kcal + -gamma 5.4 0 +Fe+2 + 2 H2O = Fe(OH)2 + 2 H+ + -log_k -20.57 -delta_h 28.565 kcal 2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+ - -log_k -2.95 - -delta_h 13.5 kcal + -log_k -2.95 + -delta_h 13.5 kcal 3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+ - -log_k -6.3 - -delta_h 14.3 kcal + -log_k -6.3 + -delta_h 14.3 kcal Fe+3 + Cl- = FeCl+2 - -log_k 1.48 - -delta_h 5.6 kcal - -gamma 5.0 0 + -log_k 1.48 + -delta_h 5.6 kcal + -gamma 5 0 Fe+3 + 2 Cl- = FeCl2+ - -log_k 2.13 - -gamma 5.0 0 + -log_k 2.13 + -gamma 5 0 Fe+3 + 3 Cl- = FeCl3 - -log_k 1.13 + -log_k 1.13 Fe+3 + SO4-2 = FeSO4+ - -log_k 4.04 - -delta_h 3.91 kcal - -gamma 5.0 0 + -log_k 4.04 + -delta_h 3.91 kcal + -gamma 5 0 Fe+3 + HSO4- = FeHSO4+2 - -log_k 2.48 + -log_k 2.48 Fe+3 + 2 SO4-2 = Fe(SO4)2- - -log_k 5.38 - -delta_h 4.60 kcal + -log_k 5.38 + -delta_h 4.6 kcal Fe+3 + HPO4-2 = FeHPO4+ - -log_k 5.43 - -delta_h 5.76 kcal - -gamma 5.0 0 + -log_k 5.43 + -delta_h 5.76 kcal + -gamma 5 0 Fe+3 + H2PO4- = FeH2PO4+2 - -log_k 5.43 - -gamma 5.4 0 + -log_k 5.43 + -gamma 5.4 0 Fe+3 + F- = FeF+2 - -log_k 6.2 - -delta_h 2.7 kcal - -gamma 5.0 0 + -log_k 6.2 + -delta_h 2.7 kcal + -gamma 5 0 Fe+3 + 2 F- = FeF2+ - -log_k 10.8 - -delta_h 4.8 kcal - -gamma 5.0 0 + -log_k 10.8 + -delta_h 4.8 kcal + -gamma 5 0 Fe+3 + 3 F- = FeF3 - -log_k 14.0 - -delta_h 5.4 kcal + -log_k 14 + -delta_h 5.4 kcal Mn+2 + H2O = MnOH+ + H+ - -log_k -10.59 - -delta_h 14.40 kcal - -gamma 5.0 0 -Mn+2 + 3H2O = Mn(OH)3- + 3H+ - -log_k -34.8 - -gamma 5.0 0 + -log_k -10.59 + -delta_h 14.4 kcal + -gamma 5 0 +Mn+2 + 3 H2O = Mn(OH)3- + 3 H+ + -log_k -34.8 + -gamma 5 0 Mn+2 + Cl- = MnCl+ - -log_k 0.61 - -gamma 5.0 0 - -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 + -log_k 0.61 + -gamma 5 0 + -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 Mn+2 + 2 Cl- = MnCl2 - -log_k 0.25 - -Vm 1e-5 0 144 + -log_k 0.25 + -Vm 1e-5 0 144 Mn+2 + 3 Cl- = MnCl3- - -log_k -0.31 - -gamma 5.0 0 - -Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1 + -log_k -0.31 + -gamma 5 0 + -Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1 Mn+2 + CO3-2 = MnCO3 - -log_k 4.9 + -log_k 4.9 Mn+2 + HCO3- = MnHCO3+ - -log_k 1.95 - -gamma 5.0 0 + -log_k 1.95 + -gamma 5 0 Mn+2 + SO4-2 = MnSO4 - -log_k 2.25 - -delta_h 3.370 kcal - -Vm -1.31 -1.83 62.3 -2.7 + -log_k 2.25 + -delta_h 3.37 kcal + -Vm -1.31 -1.83 62.3 -2.7 Mn+2 + 2 NO3- = Mn(NO3)2 - -log_k 0.6 + -log_k 0.6 -delta_h -0.396 kcal - -Vm 6.16 0 29.4 0 0.9 + -Vm 6.16 0 29.4 0 0.9 Mn+2 + F- = MnF+ - -log_k 0.84 - -gamma 5.0 0 + -log_k 0.84 + -gamma 5 0 Mn+2 = Mn+3 + e- - -log_k -25.51 - -delta_h 25.80 kcal - -gamma 9.0 0 + -log_k -25.51 + -delta_h 25.8 kcal + -gamma 9 0 Al+3 + H2O = AlOH+2 + H+ - -log_k -5.0 - -delta_h 11.49 kcal - -analytic -38.253 0.0 -656.27 14.327 - -gamma 5.4 0 - -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # Barta and Hepler, 1986, Can. J. Chem. 64, 353. + -log_k -5 + -delta_h 11.49 kcal + -analytic -38.253 0 -656.27 14.327 + -gamma 5.4 0 + -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # Barta and Hepler, 1986, Can. J. Chem. 64, 353 Al+3 + 2 H2O = Al(OH)2+ + 2 H+ - -log_k -10.1 - -delta_h 26.90 kcal - -gamma 5.4 0 - -analytic 88.50 0.0 -9391.6 -27.121 + -log_k -10.1 + -delta_h 26.9 kcal + -gamma 5.4 0 + -analytic 88.5 0 -9391.6 -27.121 Al+3 + 3 H2O = Al(OH)3 + 3 H+ - -log_k -16.9 - -delta_h 39.89 kcal - -analytic 226.374 0.0 -18247.8 -73.597 + -log_k -16.9 + -delta_h 39.89 kcal + -analytic 226.374 0 -18247.8 -73.597 Al+3 + 4 H2O = Al(OH)4- + 4 H+ - -log_k -22.7 - -delta_h 42.30 kcal - -analytic 51.578 0.0 -11168.9 -14.865 - -gamma 4.5 0 + -log_k -22.7 + -delta_h 42.3 kcal + -analytic 51.578 0 -11168.9 -14.865 + -gamma 4.5 0 -dw 1.04e-9 # Mackin & Aller, 1983, GCA 47, 959 Al+3 + SO4-2 = AlSO4+ - -log_k 3.5 + -log_k 3.5 -delta_h 2.29 kcal - -gamma 4.5 0 -Al+3 + 2SO4-2 = Al(SO4)2- - -log_k 5.0 + -gamma 4.5 0 +Al+3 + 2 SO4-2 = Al(SO4)2- + -log_k 5 -delta_h 3.11 kcal - -gamma 4.5 0 + -gamma 4.5 0 Al+3 + HSO4- = AlHSO4+2 - -log_k 0.46 + -log_k 0.46 Al+3 + F- = AlF+2 - -log_k 7.0 - -delta_h 1.060 kcal - -gamma 5.4 0 + -log_k 7 + -delta_h 1.06 kcal + -gamma 5.4 0 Al+3 + 2 F- = AlF2+ - -log_k 12.7 - -delta_h 1.980 kcal - -gamma 5.4 0 + -log_k 12.7 + -delta_h 1.98 kcal + -gamma 5.4 0 Al+3 + 3 F- = AlF3 - -log_k 16.8 - -delta_h 2.160 kcal + -log_k 16.8 + -delta_h 2.16 kcal Al+3 + 4 F- = AlF4- - -log_k 19.4 - -delta_h 2.20 kcal - -gamma 4.5 0 + -log_k 19.4 + -delta_h 2.2 kcal + -gamma 4.5 0 # Al+3 + 5 F- = AlF5-2 # log_k 20.6 # delta_h 1.840 kcal @@ -662,679 +665,679 @@ Al+3 + 4 F- = AlF4- # log_k 20.6 # delta_h -1.670 kcal H4SiO4 = H3SiO4- + H+ - -log_k -9.83 - -delta_h 6.12 kcal - -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0 - -gamma 4 0 - -Vm 7.94 1.0881 5.3224 -2.8240 1.4767 # supcrt + H2O in a1 + -log_k -9.83 + -delta_h 6.12 kcal + -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669 + -gamma 4 0 + -Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt H2O in a1 H4SiO4 = H2SiO4-2 + 2 H+ - -log_k -23.0 - -delta_h 17.6 kcal - -analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0 - -gamma 5.4 0 + -log_k -23 + -delta_h 17.6 kcal + -analytic -294.0184 -0.07265 11204.49 108.18466 -1119669 + -gamma 5.4 0 H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O - -log_k 30.18 - -delta_h -16.260 kcal - -gamma 5.0 0 - -Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt + -log_k 30.18 + -delta_h -16.26 kcal + -gamma 5 0 + -Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt Ba+2 + H2O = BaOH+ + H+ - -log_k -13.47 - -gamma 5.0 0 + -log_k -13.47 + -gamma 5 0 Ba+2 + CO3-2 = BaCO3 - -log_k 2.71 - -delta_h 3.55 kcal - -analytic 0.113 0.008721 - -Vm .2907 -7.0717 8.5295 -2.4867 -.0300 # supcrt + -log_k 2.71 + -delta_h 3.55 kcal + -analytic 0.113 0.008721 + -Vm .2907 -7.0717 8.5295 -2.4867 -.03 # supcrt Ba+2 + HCO3- = BaHCO3+ - -log_k 0.982 + -log_k 0.982 -delta_h 5.56 kcal - -analytic -3.0938 0.013669 + -analytic -3.0938 0.013669 Ba+2 + SO4-2 = BaSO4 - -log_k 2.7 + -log_k 2.7 Sr+2 + H2O = SrOH+ + H+ - -log_k -13.29 - -gamma 5.0 0 + -log_k -13.29 + -gamma 5 0 Sr+2 + CO3-2 + H+ = SrHCO3+ - -log_k 11.509 - -delta_h 2.489 kcal - -analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9 - -gamma 5.4 0 + -log_k 11.509 + -delta_h 2.489 kcal + -analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9 + -gamma 5.4 0 Sr+2 + CO3-2 = SrCO3 - -log_k 2.81 - -delta_h 5.22 kcal - -analytic -1.019 0.012826 - -Vm -.1787 -8.2177 8.9799 -2.4393 -.0300 # supcrt + -log_k 2.81 + -delta_h 5.22 kcal + -analytic -1.019 0.012826 + -Vm -.1787 -8.2177 8.9799 -2.4393 -.03 # supcrt Sr+2 + SO4-2 = SrSO4 - -log_k 2.29 - -delta_h 2.08 kcal - -Vm 6.7910 -.9666 6.1300 -2.7390 -.0010 # celestite solubility + -log_k 2.29 + -delta_h 2.08 kcal + -Vm 6.791 -.9666 6.13 -2.739 -.001 # celestite solubility Li+ + SO4-2 = LiSO4- - -log_k 0.64 - -gamma 5.0 0 + -log_k 0.64 + -gamma 5 0 Cu+2 + e- = Cu+ - -log_k 2.72 - -delta_h 1.65 kcal - -gamma 2.5 0 -Cu+ + 2Cl- = CuCl2- - -log_k 5.50 + -log_k 2.72 + -delta_h 1.65 kcal + -gamma 2.5 0 +Cu+ + 2 Cl- = CuCl2- + -log_k 5.5 -delta_h -0.42 kcal - -gamma 4.0 0 -Cu+ + 3Cl- = CuCl3-2 - -log_k 5.70 + -gamma 4 0 +Cu+ + 3 Cl- = CuCl3-2 + -log_k 5.7 -delta_h 0.26 kcal - -gamma 5.0 0.0 + -gamma 5 0 Cu+2 + CO3-2 = CuCO3 - -log_k 6.73 -Cu+2 + 2CO3-2 = Cu(CO3)2-2 - -log_k 9.83 + -log_k 6.73 +Cu+2 + 2 CO3-2 = Cu(CO3)2-2 + -log_k 9.83 Cu+2 + HCO3- = CuHCO3+ - -log_k 2.7 + -log_k 2.7 Cu+2 + Cl- = CuCl+ - -log_k 0.43 + -log_k 0.43 -delta_h 8.65 kcal - -gamma 4.0 0 - -Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1 -Cu+2 + 2Cl- = CuCl2 - -log_k 0.16 + -gamma 4 0 + -Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1 +Cu+2 + 2 Cl- = CuCl2 + -log_k 0.16 -delta_h 10.56 kcal - -Vm 26.8 0 -136 -Cu+2 + 3Cl- = CuCl3- - -log_k -2.29 + -Vm 26.8 0 -136 +Cu+2 + 3 Cl- = CuCl3- + -log_k -2.29 -delta_h 13.69 kcal - -gamma 4.0 0 -Cu+2 + 4Cl- = CuCl4-2 - -log_k -4.59 + -gamma 4 0 +Cu+2 + 4 Cl- = CuCl4-2 + -log_k -4.59 -delta_h 17.78 kcal - -gamma 5.0 0 + -gamma 5 0 Cu+2 + F- = CuF+ - -log_k 1.26 + -log_k 1.26 -delta_h 1.62 kcal Cu+2 + H2O = CuOH+ + H+ - -log_k -8.0 - -gamma 4.0 0 + -log_k -8 + -gamma 4 0 Cu+2 + 2 H2O = Cu(OH)2 + 2 H+ - -log_k -13.68 + -log_k -13.68 Cu+2 + 3 H2O = Cu(OH)3- + 3 H+ - -log_k -26.9 + -log_k -26.9 Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+ - -log_k -39.6 -2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ - -log_k -10.359 + -log_k -39.6 +2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+ + -log_k -10.359 -delta_h 17.539 kcal - -analytical 2.497 0.0 -3833.0 + -analytical 2.497 0 -3833 Cu+2 + SO4-2 = CuSO4 - -log_k 2.31 - -delta_h 1.220 kcal - -Vm 5.21 0 -14.6 -Cu+2 + 3HS- = Cu(HS)3- - -log_k 25.9 + -log_k 2.31 + -delta_h 1.22 kcal + -Vm 5.21 0 -14.6 +Cu+2 + 3 HS- = Cu(HS)3- + -log_k 25.9 Zn+2 + H2O = ZnOH+ + H+ - -log_k -8.96 + -log_k -8.96 -delta_h 13.4 kcal Zn+2 + 2 H2O = Zn(OH)2 + 2 H+ - -log_k -16.9 + -log_k -16.9 Zn+2 + 3 H2O = Zn(OH)3- + 3 H+ - -log_k -28.4 + -log_k -28.4 Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+ - -log_k -41.2 + -log_k -41.2 Zn+2 + Cl- = ZnCl+ - -log_k 0.43 + -log_k 0.43 -delta_h 7.79 kcal - -gamma 4.0 0 - -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 + -gamma 4 0 + -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 Zn+2 + 2 Cl- = ZnCl2 - -log_k 0.45 + -log_k 0.45 -delta_h 8.5 kcal - -Vm -10.1 4.57 241 -2.97 -1e-3 -Zn+2 + 3Cl- = ZnCl3- - -log_k 0.5 + -Vm -10.1 4.57 241 -2.97 -1e-3 +Zn+2 + 3 Cl- = ZnCl3- + -log_k 0.5 -delta_h 9.56 kcal - -gamma 4.0 0 - -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 -Zn+2 + 4Cl- = ZnCl4-2 - -log_k 0.2 + -gamma 4 0 + -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 +Zn+2 + 4 Cl- = ZnCl4-2 + -log_k 0.2 -delta_h 10.96 kcal - -gamma 5.0 0 - -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 + -gamma 5 0 + -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 Zn+2 + H2O + Cl- = ZnOHCl + H+ - -log_k -7.48 -Zn+2 + 2HS- = Zn(HS)2 - -log_k 14.94 -Zn+2 + 3HS- = Zn(HS)3- - -log_k 16.1 + -log_k -7.48 +Zn+2 + 2 HS- = Zn(HS)2 + -log_k 14.94 +Zn+2 + 3 HS- = Zn(HS)3- + -log_k 16.1 Zn+2 + CO3-2 = ZnCO3 - -log_k 5.3 -Zn+2 + 2CO3-2 = Zn(CO3)2-2 - -log_k 9.63 + -log_k 5.3 +Zn+2 + 2 CO3-2 = Zn(CO3)2-2 + -log_k 9.63 Zn+2 + HCO3- = ZnHCO3+ - -log_k 2.1 + -log_k 2.1 Zn+2 + SO4-2 = ZnSO4 - -log_k 2.37 + -log_k 2.37 -delta_h 1.36 kcal - -Vm 2.51 0 18.8 -Zn+2 + 2SO4-2 = Zn(SO4)2-2 - -log_k 3.28 - -Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 + -Vm 2.51 0 18.8 +Zn+2 + 2 SO4-2 = Zn(SO4)2-2 + -log_k 3.28 + -Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 Zn+2 + Br- = ZnBr+ - -log_k -0.58 -Zn+2 + 2Br- = ZnBr2 - -log_k -0.98 + -log_k -0.58 +Zn+2 + 2 Br- = ZnBr2 + -log_k -0.98 Zn+2 + F- = ZnF+ - -log_k 1.15 + -log_k 1.15 -delta_h 2.22 kcal Cd+2 + H2O = CdOH+ + H+ - -log_k -10.08 + -log_k -10.08 -delta_h 13.1 kcal Cd+2 + 2 H2O = Cd(OH)2 + 2 H+ - -log_k -20.35 + -log_k -20.35 Cd+2 + 3 H2O = Cd(OH)3- + 3 H+ - -log_k -33.3 + -log_k -33.3 Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+ - -log_k -47.35 -2Cd+2 + H2O = Cd2OH+3 + H+ - -log_k -9.39 + -log_k -47.35 +2 Cd+2 + H2O = Cd2OH+3 + H+ + -log_k -9.39 -delta_h 10.9 kcal Cd+2 + H2O + Cl- = CdOHCl + H+ - -log_k -7.404 + -log_k -7.404 -delta_h 4.355 kcal Cd+2 + NO3- = CdNO3+ - -log_k 0.4 + -log_k 0.4 -delta_h -5.2 kcal - -Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1 + -Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1 Cd+2 + Cl- = CdCl+ - -log_k 1.98 + -log_k 1.98 -delta_h 0.59 kcal - -Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1 + -Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1 Cd+2 + 2 Cl- = CdCl2 - -log_k 2.6 + -log_k 2.6 -delta_h 1.24 kcal - -Vm 5.53 + -Vm 5.53 Cd+2 + 3 Cl- = CdCl3- - -log_k 2.4 + -log_k 2.4 -delta_h 3.9 kcal - -Vm 4.6 0 83.9 0 0 0 0 0 0 1 + -Vm 4.6 0 83.9 0 0 0 0 0 0 1 Cd+2 + CO3-2 = CdCO3 - -log_k 2.9 -Cd+2 + 2CO3-2 = Cd(CO3)2-2 - -log_k 6.4 + -log_k 2.9 +Cd+2 + 2 CO3-2 = Cd(CO3)2-2 + -log_k 6.4 Cd+2 + HCO3- = CdHCO3+ - -log_k 1.5 + -log_k 1.5 Cd+2 + SO4-2 = CdSO4 - -log_k 2.46 + -log_k 2.46 -delta_h 1.08 kcal - -Vm 10.4 0 57.9 -Cd+2 + 2SO4-2 = Cd(SO4)2-2 - -log_k 3.5 - -Vm -6.29 0 -93 0 9.5 7 0 0 0 1 + -Vm 10.4 0 57.9 +Cd+2 + 2 SO4-2 = Cd(SO4)2-2 + -log_k 3.5 + -Vm -6.29 0 -93 0 9.5 7 0 0 0 1 Cd+2 + Br- = CdBr+ - -log_k 2.17 + -log_k 2.17 -delta_h -0.81 kcal -Cd+2 + 2Br- = CdBr2 - -log_k 2.9 +Cd+2 + 2 Br- = CdBr2 + -log_k 2.9 Cd+2 + F- = CdF+ - -log_k 1.1 -Cd+2 + 2F- = CdF2 - -log_k 1.5 + -log_k 1.1 +Cd+2 + 2 F- = CdF2 + -log_k 1.5 Cd+2 + HS- = CdHS+ - -log_k 10.17 -Cd+2 + 2HS- = Cd(HS)2 - -log_k 16.53 -Cd+2 + 3HS- = Cd(HS)3- - -log_k 18.71 -Cd+2 + 4HS- = Cd(HS)4-2 - -log_k 20.9 + -log_k 10.17 +Cd+2 + 2 HS- = Cd(HS)2 + -log_k 16.53 +Cd+2 + 3 HS- = Cd(HS)3- + -log_k 18.71 +Cd+2 + 4 HS- = Cd(HS)4-2 + -log_k 20.9 Pb+2 + H2O = PbOH+ + H+ - -log_k -7.71 + -log_k -7.71 Pb+2 + 2 H2O = Pb(OH)2 + 2 H+ - -log_k -17.12 + -log_k -17.12 Pb+2 + 3 H2O = Pb(OH)3- + 3 H+ - -log_k -28.06 + -log_k -28.06 Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+ - -log_k -39.7 + -log_k -39.7 2 Pb+2 + H2O = Pb2OH+3 + H+ - -log_k -6.36 + -log_k -6.36 Pb+2 + Cl- = PbCl+ - -log_k 1.6 + -log_k 1.6 -delta_h 4.38 kcal - -Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt + -Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt Pb+2 + 2 Cl- = PbCl2 - -log_k 1.8 + -log_k 1.8 -delta_h 1.08 kcal - -Vm 6.5402 8.1879 2.5318 -3.1175 -.0300 # supcrt + -Vm 6.5402 8.1879 2.5318 -3.1175 -.03 # supcrt Pb+2 + 3 Cl- = PbCl3- - -log_k 1.7 + -log_k 1.7 -delta_h 2.17 kcal - -Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt + -Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt Pb+2 + 4 Cl- = PbCl4-2 - -log_k 1.38 + -log_k 1.38 -delta_h 3.53 kcal - -Vm 16.4150 32.2997 -6.9452 -4.1143 2.3118 # supcrt + -Vm 16.415 32.2997 -6.9452 -4.1143 2.3118 # supcrt Pb+2 + CO3-2 = PbCO3 - -log_k 7.24 + -log_k 7.24 Pb+2 + 2 CO3-2 = Pb(CO3)2-2 - -log_k 10.64 + -log_k 10.64 Pb+2 + HCO3- = PbHCO3+ - -log_k 2.9 + -log_k 2.9 Pb+2 + SO4-2 = PbSO4 - -log_k 2.75 + -log_k 2.75 Pb+2 + 2 SO4-2 = Pb(SO4)2-2 - -log_k 3.47 -Pb+2 + 2HS- = Pb(HS)2 - -log_k 15.27 -Pb+2 + 3HS- = Pb(HS)3- - -log_k 16.57 -3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ - -log_k -23.88 + -log_k 3.47 +Pb+2 + 2 HS- = Pb(HS)2 + -log_k 15.27 +Pb+2 + 3 HS- = Pb(HS)3- + -log_k 16.57 +3 Pb+2 + 4 H2O = Pb3(OH)4+2 + 4 H+ + -log_k -23.88 -delta_h 26.5 kcal Pb+2 + NO3- = PbNO3+ - -log_k 1.17 + -log_k 1.17 Pb+2 + Br- = PbBr+ - -log_k 1.77 + -log_k 1.77 -delta_h 2.88 kcal -Pb+2 + 2Br- = PbBr2 - -log_k 1.44 +Pb+2 + 2 Br- = PbBr2 + -log_k 1.44 Pb+2 + F- = PbF+ - -log_k 1.25 -Pb+2 + 2F- = PbF2 - -log_k 2.56 -Pb+2 + 3F- = PbF3- - -log_k 3.42 -Pb+2 + 4F- = PbF4-2 - -log_k 3.1 + -log_k 1.25 +Pb+2 + 2 F- = PbF2 + -log_k 2.56 +Pb+2 + 3 F- = PbF3- + -log_k 3.42 +Pb+2 + 4 F- = PbF4-2 + -log_k 3.1 PHASES Calcite CaCO3 = CO3-2 + Ca+2 - -log_k -8.48 + -log_k -8.48 -delta_h -2.297 kcal - -analytic 17.118 -0.046528 -3496 # 0 - 250C, Ellis, 1959, Plummer and Busenberg, 1982 + -analytic 17.118 -0.046528 -3496 # 0 - 250C, Ellis, 1959, Plummer and Busenberg, 1982 -Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3) Aragonite CaCO3 = CO3-2 + Ca+2 - -log_k -8.336 + -log_k -8.336 -delta_h -2.589 kcal - -analytic -171.9773 -0.077993 2903.293 71.595 + -analytic -171.9773 -0.077993 2903.293 71.595 -Vm 34.04 Dolomite CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 - -log_k -17.09 - -delta_h -9.436 kcal - -analytic 31.283 -0.0898 -6438 # 25C: Hemingway and Robie, 1994; 50175C: Bnzeth et al., 2018, GCA 224, 262-275. + -log_k -17.09 + -delta_h -9.436 kcal + -analytic 31.283 -0.0898 -6438 # 25C: Hemingway and Robie, 1994; 50175C: Bnzeth et al., 2018, GCA 224, 262-275 -Vm 64.5 Siderite FeCO3 = Fe+2 + CO3-2 - -log_k -10.89 - -delta_h -2.480 kcal + -log_k -10.89 + -delta_h -2.48 kcal -Vm 29.2 Rhodochrosite MnCO3 = Mn+2 + CO3-2 - -log_k -11.13 - -delta_h -1.430 kcal + -log_k -11.13 + -delta_h -1.43 kcal -Vm 31.1 Strontianite SrCO3 = Sr+2 + CO3-2 - -log_k -9.271 - -delta_h -0.400 kcal - -analytic 155.0305 0.0 -7239.594 -56.58638 + -log_k -9.271 + -delta_h -0.4 kcal + -analytic 155.0305 0 -7239.594 -56.58638 -Vm 39.69 Witherite BaCO3 = Ba+2 + CO3-2 - -log_k -8.562 - -delta_h 0.703 kcal - -analytic 607.642 0.121098 -20011.25 -236.4948 + -log_k -8.562 + -delta_h 0.703 kcal + -analytic 607.642 0.121098 -20011.25 -236.4948 -Vm 46 Gypsum CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O - -log_k -4.58 + -log_k -4.58 -delta_h -0.109 kcal - -analytic 68.2401 0.0 -3221.51 -25.0627 - -analytical_expression 93.7 5.99E-03 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62 - -Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol) + -analytic 68.2401 0 -3221.51 -25.0627 + -analytical_expression 93.7 5.99E-3 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62 + -Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol) Anhydrite CaSO4 = Ca+2 + SO4-2 - -log_k -4.36 - -delta_h -1.710 kcal - -analytic 84.90 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323. + -log_k -4.36 + -delta_h -1.71 kcal + -analytic 84.9 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323 -Vm 46.1 # 136.14 / 2.95 Celestite SrSO4 = Sr+2 + SO4-2 - -log_k -6.63 + -log_k -6.63 -delta_h -4.037 kcal # -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0 - -analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464. + -analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464 -Vm 46.4 Barite BaSO4 = Ba+2 + SO4-2 - -log_k -9.97 - -delta_h 6.35 kcal - -analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960 + -log_k -9.97 + -delta_h 6.35 kcal + -analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960 -Vm 52.9 Arcanite - K2SO4 = SO4-2 + 2 K+ - log_k -1.776; -delta_h 5 kcal - -analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3 + K2SO4 = SO4-2 + 2 K+ + log_k -1.776; -delta_h 5 kcal + -analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3 # Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06 -Vm 65.5 Mirabilite - Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O - -analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3 + Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O + -analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3 Vm 216 Thenardite Na2SO4 = 2 Na+ + SO4-2 - -analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 + -analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 -Vm 52.9 Epsomite - MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O - log_k -1.74; -delta_h 10.57 kJ - -analytical_expression -3.59 6.21e-3 + MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O + log_k -1.74; -delta_h 10.57 kJ + -analytical_expression -3.59 6.21e-3 Vm 147 Hexahydrite - MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O - log_k -1.57; -delta_h 2.35 kJ - -analytical_expression -1.978 1.38e-3 + MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O + log_k -1.57; -delta_h 2.35 kJ + -analytical_expression -1.978 1.38e-3 Vm 132 Kieserite - MgSO4:H2O = Mg+2 + SO4-2 + H2O - log_k -1.16; -delta_h 9.22 kJ - -analytical_expression 29.485 -5.07e-2 0 -2.662 -7.95e5 + MgSO4:H2O = Mg+2 + SO4-2 + H2O + log_k -1.16; -delta_h 9.22 kJ + -analytical_expression 29.485 -5.07e-2 0 -2.662 -7.95e5 Vm 53.8 Hydroxyapatite Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 - -log_k -3.421 + -log_k -3.421 -delta_h -36.155 kcal -Vm 128.9 Fluorite CaF2 = Ca+2 + 2 F- - -log_k -10.6 - -delta_h 4.69 kcal - -analytic 66.348 0.0 -4298.2 -25.271 + -log_k -10.6 + -delta_h 4.69 kcal + -analytic 66.348 0 -4298.2 -25.271 -Vm 15.7 SiO2(a) SiO2 + 2 H2O = H4SiO4 - -log_k -2.71 - -delta_h 3.340 kcal - -analytic -0.26 0.0 -731.0 + -log_k -2.71 + -delta_h 3.34 kcal + -analytic -0.26 0 -731 Chalcedony SiO2 + 2 H2O = H4SiO4 - -log_k -3.55 - -delta_h 4.720 kcal - -analytic -0.09 0.0 -1032.0 + -log_k -3.55 + -delta_h 4.72 kcal + -analytic -0.09 0 -1032 -Vm 23.1 Quartz SiO2 + 2 H2O = H4SiO4 - -log_k -3.98 - -delta_h 5.990 kcal - -analytic 0.41 0.0 -1309.0 + -log_k -3.98 + -delta_h 5.99 kcal + -analytic 0.41 0 -1309 -Vm 22.67 Gibbsite Al(OH)3 + 3 H+ = Al+3 + 3 H2O - -log_k 8.11 - -delta_h -22.800 kcal + -log_k 8.11 + -delta_h -22.8 kcal -Vm 32.22 Al(OH)3(a) Al(OH)3 + 3 H+ = Al+3 + 3 H2O - -log_k 10.8 - -delta_h -26.500 kcal + -log_k 10.8 + -delta_h -26.5 kcal Kaolinite Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3 - -log_k 7.435 - -delta_h -35.300 kcal + -log_k 7.435 + -delta_h -35.3 kcal -Vm 99.35 Albite NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4 - -log_k -18.002 + -log_k -18.002 -delta_h 25.896 kcal -Vm 101.31 Anorthite CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4 - -log_k -19.714 - -delta_h 11.580 kcal + -log_k -19.714 + -delta_h 11.58 kcal -Vm 105.05 K-feldspar KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4 - -log_k -20.573 - -delta_h 30.820 kcal + -log_k -20.573 + -delta_h 30.82 kcal -Vm 108.15 K-mica KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4 - -log_k 12.703 + -log_k 12.703 -delta_h -59.376 kcal Chlorite(14A) - Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O - -log_k 68.38 + Mg5Al2Si3O10(OH)8 + 16 H+ = 5 Mg+2 + 2 Al+3 + 3 H4SiO4 + 6 H2O + -log_k 68.38 -delta_h -151.494 kcal Ca-Montmorillonite - Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ - -log_k -45.027 + Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165 Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ + -log_k -45.027 -delta_h 58.373 kcal -Vm 156.16 Talc Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 - -log_k 21.399 + -log_k 21.399 -delta_h -46.352 kcal -Vm 68.34 Illite - K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ + 0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+ - -log_k -40.267 + K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2 H2O = 0.6 K+ + 0.25 Mg+2 + 2.3 Al(OH)4- + 3.5 H4SiO4 + 1.2 H+ + -log_k -40.267 -delta_h 54.684 kcal -Vm 141.48 Chrysotile Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 - -log_k 32.2 - -delta_h -46.800 kcal - -analytic 13.248 0.0 10217.1 -6.1894 - -Vm 106.5808 # 277.11/2.60 + -log_k 32.2 + -delta_h -46.8 kcal + -analytic 13.248 0 10217.1 -6.1894 + -Vm 106.5808 # 277.11/2.60 Sepiolite - Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 - -log_k 15.760 - -delta_h -10.700 kcal + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 + -log_k 15.76 + -delta_h -10.7 kcal -Vm 143.765 Sepiolite(d) - Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 - -log_k 18.66 + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 + -log_k 18.66 Hematite Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O - -log_k -4.008 + -log_k -4.008 -delta_h -30.845 kcal -Vm 30.39 Goethite FeOOH + 3 H+ = Fe+3 + 2 H2O - -log_k -1.0 - -delta_h -14.48 kcal + -log_k -1 + -delta_h -14.48 kcal -Vm 20.84 Fe(OH)3(a) Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O - -log_k 4.891 + -log_k 4.891 Pyrite FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS- - -log_k -18.479 - -delta_h 11.300 kcal + -log_k -18.479 + -delta_h 11.3 kcal -Vm 23.48 FeS(ppt) FeS + H+ = Fe+2 + HS- - -log_k -3.915 + -log_k -3.915 Mackinawite FeS + H+ = Fe+2 + HS- - -log_k -4.648 + -log_k -4.648 -Vm 20.45 Sulfur - S + 2H+ + 2e- = H2S - -log_k 4.882 + S + 2 H+ + 2 e- = H2S + -log_k 4.882 -delta_h -9.5 kcal Vivianite Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O - -log_k -36.0 -Pyrolusite # H2O added for surface calc's + -log_k -36 +Pyrolusite # H2O added for surface calc's MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O - -log_k 41.38 - -delta_h -65.110 kcal + -log_k 41.38 + -delta_h -65.11 kcal Hausmannite Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O - -log_k 61.03 - -delta_h -100.640 kcal + -log_k 61.03 + -delta_h -100.64 kcal Manganite MnOOH + 3 H+ + e- = Mn+2 + 2 H2O - -log_k 25.34 + -log_k 25.34 Pyrochroite Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O - -log_k 15.2 + -log_k 15.2 Halite - NaCl = Cl- + Na+ - log_k 1.570 - -delta_h 1.37 + NaCl = Cl- + Na+ + log_k 1.57 + -delta_h 1.37 #-analytic -713.4616 -.1201241 37302.21 262.4583 -2106915. -Vm 27.1 Sylvite - KCl = K+ + Cl- - log_k 0.900 - -delta_h 8.5 + KCl = K+ + Cl- + log_k 0.9 + -delta_h 8.5 # -analytic 3.984 0.0 -919.55 Vm 37.5 # Gases... CO2(g) CO2 = CO2 - -log_k -1.468 + -log_k -1.468 -delta_h -4.776 kcal - -analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5 - -T_c 304.2 # critical T, K - -P_c 72.86 # critical P, atm + -analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5 + -T_c 304.2 # critical T, K + -P_c 72.86 # critical P, atm -Omega 0.225 # acentric factor H2O(g) H2O = H2O - -log_k 1.506; delta_h -44.03 kJ - -T_c 647.3; -P_c 217.60; -Omega 0.344 - -analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6 + -log_k 1.506; delta_h -44.03 kJ + -T_c 647.3; -P_c 217.6; -Omega 0.344 + -analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6 O2(g) O2 = O2 - -log_k -2.8983 - -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 - -T_c 154.6; -P_c 49.80; -Omega 0.021 + -log_k -2.8983 + -analytic -7.5001 7.8981e-3 0 0 2.0027e5 + -T_c 154.6; -P_c 49.8; -Omega 0.021 H2(g) H2 = H2 - -log_k -3.1050 - -delta_h -4.184 kJ - -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 - -T_c 33.2; -P_c 12.80; -Omega -0.225 + -log_k -3.105 + -delta_h -4.184 kJ + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 + -T_c 33.2; -P_c 12.8; -Omega -0.225 N2(g) N2 = N2 - -log_k -3.1864 - -analytic -58.453 1.818e-3 3199 17.909 -27460 - -T_c 126.2; -P_c 33.50; -Omega 0.039 + -log_k -3.1864 + -analytic -58.453 1.818e-3 3199 17.909 -27460 + -T_c 126.2; -P_c 33.5; -Omega 0.039 H2S(g) - H2S = H+ + HS- - log_k -7.93 - -delta_h 9.1 - -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 - -T_c 373.2; -P_c 88.20; -Omega 0.1 + H2S = H+ + HS- + log_k -7.93 + -delta_h 9.1 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -T_c 373.2; -P_c 88.2; -Omega 0.1 CH4(g) CH4 = CH4 -log_k -2.8 - -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100C - -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100C + -T_c 190.6; -P_c 45.4; -Omega 0.008 Amm(g) Amm = Amm - -log_k 1.7966 - -analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192 - -T_c 405.6; -P_c 111.3; -Omega 0.25 + -log_k 1.7966 + -analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192 + -T_c 405.6; -P_c 111.3; -Omega 0.25 # redox-uncoupled gases Oxg(g) Oxg = Oxg - -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 - -T_c 154.6 ; -P_c 49.80 ; -Omega 0.021 + -analytic -7.5001 7.8981e-3 0 0 2.0027e5 + -T_c 154.6; -P_c 49.8; -Omega 0.021 Hdg(g) Hdg = Hdg - -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 - -T_c 33.2 ; -P_c 12.80 ; -Omega -0.225 + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 + -T_c 33.2; -P_c 12.8; -Omega -0.225 Ntg(g) Ntg = Ntg - -analytic -58.453 1.81800e-3 3199 17.909 -27460 - T_c 126.2 ; -P_c 33.50 ; -Omega 0.039 + -analytic -58.453 1.818e-3 3199 17.909 -27460 + T_c 126.2; -P_c 33.5; -Omega 0.039 Mtg(g) Mtg = Mtg -log_k -2.8 - -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100C - -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100C + -T_c 190.6; -P_c 45.4; -Omega 0.008 H2Sg(g) - H2Sg = H+ + HSg- - log_k -7.93 - -delta_h 9.1 - -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 - -T_c 373.2 ; -P_c 88.20 ; -Omega 0.1 + H2Sg = H+ + HSg- + log_k -7.93 + -delta_h 9.1 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -T_c 373.2; -P_c 88.2; -Omega 0.1 Melanterite FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2 - -log_k -2.209 - -delta_h 4.910 kcal - -analytic 1.447 -0.004153 0.0 0.0 -214949.0 + -log_k -2.209 + -delta_h 4.91 kcal + -analytic 1.447 -0.004153 0 0 -214949 Alunite - KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6H2O - -log_k -1.4 - -delta_h -50.250 kcal + KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O + -log_k -1.4 + -delta_h -50.25 kcal Jarosite-K KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2 - -log_k -9.21 - -delta_h -31.280 kcal + -log_k -9.21 + -delta_h -31.28 kcal Zn(OH)2(e) Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O - -log_k 11.5 + -log_k 11.5 Smithsonite ZnCO3 = Zn+2 + CO3-2 - -log_k -10.0 - -delta_h -4.36 kcal + -log_k -10 + -delta_h -4.36 kcal Sphalerite ZnS + H+ = Zn+2 + HS- - -log_k -11.618 - -delta_h 8.250 kcal -Willemite 289 - Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4 - -log_k 15.33 + -log_k -11.618 + -delta_h 8.25 kcal +Willemite 289 + Zn2SiO4 + 4 H+ = 2 Zn+2 + H4SiO4 + -log_k 15.33 -delta_h -33.37 kcal Cd(OH)2 Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O - -log_k 13.65 + -log_k 13.65 Otavite 315 CdCO3 = Cd+2 + CO3-2 - -log_k -12.1 + -log_k -12.1 -delta_h -0.019 kcal -CdSiO3 328 - CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4 - -log_k 9.06 +CdSiO3 328 + CdSiO3 + H2O + 2 H+ = Cd+2 + H4SiO4 + -log_k 9.06 -delta_h -16.63 kcal -CdSO4 329 +CdSO4 329 CdSO4 = Cd+2 + SO4-2 - -log_k -0.1 + -log_k -0.1 -delta_h -14.74 kcal -Cerussite 365 +Cerussite 365 PbCO3 = Pb+2 + CO3-2 - -log_k -13.13 - -delta_h 4.86 kcal -Anglesite 384 + -log_k -13.13 + -delta_h 4.86 kcal +Anglesite 384 PbSO4 = Pb+2 + SO4-2 - -log_k -7.79 - -delta_h 2.15 kcal + -log_k -7.79 + -delta_h 2.15 kcal Pb(OH)2 389 - Pb(OH)2 + 2H+ = Pb+2 + 2H2O - -log_k 8.15 + Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O + -log_k 8.15 -delta_h -13.99 kcal EXCHANGE_MASTER_SPECIES - X X- + X X- EXCHANGE_SPECIES X- = X- - -log_k 0.0 + -log_k 0 Na+ + X- = NaX - -log_k 0.0 - -gamma 4.08 0.082 + -log_k 0 + -gamma 4.08 0.082 K+ + X- = KX - -log_k 0.7 - -gamma 3.5 0.015 - -delta_h -4.3 # Jardine & Sparks, 1984 + -log_k 0.7 + -gamma 3.5 0.015 + -delta_h -4.3 # Jardine & Sparks, 1984 Li+ + X- = LiX - -log_k -0.08 - -gamma 6.0 0 - -delta_h 1.4 # Merriam & Thomas, 1956 + -log_k -0.08 + -gamma 6 0 + -delta_h 1.4 # Merriam & Thomas, 1956 # !!!!! # H+ + X- = HX @@ -1342,65 +1345,65 @@ EXCHANGE_SPECIES # -gamma 9.0 0 AmmH+ + X- = AmmHX - -log_k 0.6 - -gamma 2.5 0 - -delta_h -2.4 # Laudelout et al., 1968 + -log_k 0.6 + -gamma 2.5 0 + -delta_h -2.4 # Laudelout et al., 1968 - Ca+2 + 2X- = CaX2 - -log_k 0.8 - -gamma 5.0 0.165 - -delta_h 7.2 # Van Bladel & Gheyl, 1980 + Ca+2 + 2 X- = CaX2 + -log_k 0.8 + -gamma 5 0.165 + -delta_h 7.2 # Van Bladel & Gheyl, 1980 - Mg+2 + 2X- = MgX2 - -log_k 0.6 - -gamma 5.5 0.2 - -delta_h 7.4 # Laudelout et al., 1968 + Mg+2 + 2 X- = MgX2 + -log_k 0.6 + -gamma 5.5 0.2 + -delta_h 7.4 # Laudelout et al., 1968 - Sr+2 + 2X- = SrX2 - -log_k 0.91 - -gamma 5.26 0.121 - -delta_h 5.5 # Laudelout et al., 1968 + Sr+2 + 2 X- = SrX2 + -log_k 0.91 + -gamma 5.26 0.121 + -delta_h 5.5 # Laudelout et al., 1968 - Ba+2 + 2X- = BaX2 - -log_k 0.91 - -gamma 4.0 0.153 - -delta_h 4.5 # Laudelout et al., 1968 + Ba+2 + 2 X- = BaX2 + -log_k 0.91 + -gamma 4 0.153 + -delta_h 4.5 # Laudelout et al., 1968 - Mn+2 + 2X- = MnX2 - -log_k 0.52 - -gamma 6.0 0 + Mn+2 + 2 X- = MnX2 + -log_k 0.52 + -gamma 6 0 - Fe+2 + 2X- = FeX2 - -log_k 0.44 - -gamma 6.0 0 + Fe+2 + 2 X- = FeX2 + -log_k 0.44 + -gamma 6 0 - Cu+2 + 2X- = CuX2 - -log_k 0.6 - -gamma 6.0 0 + Cu+2 + 2 X- = CuX2 + -log_k 0.6 + -gamma 6 0 - Zn+2 + 2X- = ZnX2 - -log_k 0.8 - -gamma 5.0 0 + Zn+2 + 2 X- = ZnX2 + -log_k 0.8 + -gamma 5 0 - Cd+2 + 2X- = CdX2 - -log_k 0.8 - -gamma 0.0 0 + Cd+2 + 2 X- = CdX2 + -log_k 0.8 + -gamma 0 0 - Pb+2 + 2X- = PbX2 - -log_k 1.05 - -gamma 0.0 0 + Pb+2 + 2 X- = PbX2 + -log_k 1.05 + -gamma 0 0 - Al+3 + 3X- = AlX3 - -log_k 0.41 - -gamma 9.0 0 + Al+3 + 3 X- = AlX3 + -log_k 0.41 + -gamma 9 0 - AlOH+2 + 2X- = AlOHX2 - -log_k 0.89 - -gamma 0.0 0 + AlOH+2 + 2 X- = AlOHX2 + -log_k 0.89 + -gamma 0 0 SURFACE_MASTER_SPECIES - Hfo_s Hfo_sOH - Hfo_w Hfo_wOH + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH SURFACE_SPECIES # All surface data from # Dzombak and Morel, 1990 @@ -1411,24 +1414,24 @@ SURFACE_SPECIES # strong binding site--Hfo_s, Hfo_sOH = Hfo_sOH - -log_k 0 + -log_k 0 Hfo_sOH + H+ = Hfo_sOH2+ - -log_k 7.29 # = pKa1,int + -log_k 7.29 # = pKa1,int Hfo_sOH = Hfo_sO- + H+ - -log_k -8.93 # = -pKa2,int + -log_k -8.93 # = -pKa2,int # weak binding site--Hfo_w Hfo_wOH = Hfo_wOH - -log_k 0 + -log_k 0 Hfo_wOH + H+ = Hfo_wOH2+ - -log_k 7.29 # = pKa1,int + -log_k 7.29 # = pKa1,int Hfo_wOH = Hfo_wO- + H+ - -log_k -8.93 # = -pKa2,int + -log_k -8.93 # = -pKa2,int ############################################### # CATIONS # ############################################### @@ -1437,52 +1440,52 @@ SURFACE_SPECIES # # Calcium Hfo_sOH + Ca+2 = Hfo_sOHCa+2 - -log_k 4.97 + -log_k 4.97 Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ -log_k -5.85 # Strontium Hfo_sOH + Sr+2 = Hfo_sOHSr+2 - -log_k 5.01 + -log_k 5.01 Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ -log_k -6.58 - Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+ + Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2 H+ -log_k -17.6 # Barium Hfo_sOH + Ba+2 = Hfo_sOHBa+2 - -log_k 5.46 + -log_k 5.46 Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ - -log_k -7.2 # table 10.5 + -log_k -7.2 # table 10.5 # # Cations from table 10.2 # # Cadmium Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ - -log_k 0.47 + -log_k 0.47 Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ - -log_k -2.91 + -log_k -2.91 # Zinc Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ - -log_k 0.99 + -log_k 0.99 Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ - -log_k -1.99 + -log_k -1.99 # Copper Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ - -log_k 2.89 + -log_k 2.89 Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ - -log_k 0.6 # table 10.5 + -log_k 0.6 # table 10.5 # Lead Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ - -log_k 4.65 + -log_k 4.65 Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ - -log_k 0.3 # table 10.5 + -log_k 0.3 # table 10.5 # # Derived constants table 10.5 # @@ -1491,18 +1494,18 @@ SURFACE_SPECIES -log_k -4.6 # Manganese Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ - -log_k -0.4 # table 10.5 + -log_k -0.4 # table 10.5 Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ - -log_k -3.5 # table 10.5 + -log_k -3.5 # table 10.5 # Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096 Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ - -log_k -0.95 + -log_k -0.95 # Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ -log_k -2.98 - Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+ + Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2 H+ -log_k -11.55 ############################################### # ANIONS # @@ -1511,51 +1514,51 @@ SURFACE_SPECIES # Anions from table 10.6 # # Phosphate - Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O - -log_k 31.29 + Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O + -log_k 31.29 - Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O - -log_k 25.39 + Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O + -log_k 25.39 Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O - -log_k 17.72 + -log_k 17.72 # # Anions from table 10.7 # # Borate Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O - -log_k 0.62 + -log_k 0.62 # # Anions from table 10.8 # # Sulfate Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O - -log_k 7.78 + -log_k 7.78 Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 - -log_k 0.79 + -log_k 0.79 # # Derived constants table 10.10 # Hfo_wOH + F- + H+ = Hfo_wF + H2O - -log_k 8.7 + -log_k 8.7 Hfo_wOH + F- = Hfo_wOHF- - -log_k 1.6 + -log_k 1.6 # # Carbonate: Van Geen et al., 1994 reoptimized for D&M model # Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O - -log_k 12.56 + -log_k 12.56 - Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O - -log_k 20.62 + Hfo_wOH + CO3-2 + 2 H+ = Hfo_wHCO3 + H2O + -log_k 20.62 # # Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422. # - Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 - Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22 - Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69 + Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 + Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22 + Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69 MEAN_GAMMAS CaCl2 Ca+2 1 Cl- 2 @@ -1580,6 +1583,7 @@ HCl H+ 1 Cl- 1 H2SO4 H+ 2 SO4-2 1 HBr H+ 1 Br- 1 + RATES ########### @@ -1597,15 +1601,15 @@ RATES Quartz -start -1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683 -2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol -3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259) -4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz -5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35 +1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683 +2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol +3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259) +4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz +5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35 10 dif_temp = 1/TK - 1/298 20 pk_w = 13.7 + 4700.4 * dif_temp -40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) +40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) # Integrate... 50 SAVE moles * TIME -end @@ -1650,38 +1654,38 @@ Quartz K-feldspar -start -1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 -2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar -3 REM PARM(2) = Adjusts lab rate to field rate -4 REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) -5 REM K-Feldspar parameters -10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3 -20 RESTORE 10 -30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH -40 DATA 3500, 2000, 2500, 2000 -50 RESTORE 40 -60 READ e_H, e_H2O, e_OH, e_CO2 -70 pk_CO2 = 13 -80 n_CO2 = 0.6 +1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 +2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar +3 REM PARM(2) = Adjusts lab rate to field rate +4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) +5 REM K-Feldspar parameters +10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3 +20 RESTORE 10 +30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH +40 DATA 3500, 2000, 2500, 2000 +50 RESTORE 40 +60 READ e_H, e_H2O, e_OH, e_CO2 +70 pk_CO2 = 13 +80 n_CO2 = 0.6 100 REM Generic rate follows 110 dif_temp = 1/TK - 1/281 -120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") 130 REM rate by H+ -140 pk_H = pk_H + e_H * dif_temp -150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) +140 pk_H = pk_H + e_H * dif_temp +150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) 160 REM rate by hydrolysis -170 pk_H2O = pk_H2O + e_H2O * dif_temp +170 pk_H2O = pk_H2O + e_H2O * dif_temp 180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) 190 REM rate by OH- -200 pk_OH = pk_OH + e_OH * dif_temp -210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH +200 pk_OH = pk_OH + e_OH * dif_temp +210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH 220 REM rate by CO2 -230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp +230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 -250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 -260 area = PARM(1) * M0 *(M/M0)^0.67 -270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) -280 moles = rate * TIME +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) +280 moles = rate * TIME 290 SAVE moles -end @@ -1725,38 +1729,38 @@ K-feldspar Albite -start -1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 -2 REM PARM(1) = Specific area of Albite m^2/mol Albite -3 REM PARM(2) = Adjusts lab rate to field rate -4 REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) -5 REM Albite parameters -10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3 -20 RESTORE 10 -30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH -40 DATA 3500, 2000, 2500, 2000 -50 RESTORE 40 -60 READ e_H, e_H2O, e_OH, e_CO2 -70 pk_CO2 = 13 -80 n_CO2 = 0.6 +1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 +2 REM PARM(1) = Specific area of Albite m^2/mol Albite +3 REM PARM(2) = Adjusts lab rate to field rate +4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) +5 REM Albite parameters +10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3 +20 RESTORE 10 +30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH +40 DATA 3500, 2000, 2500, 2000 +50 RESTORE 40 +60 READ e_H, e_H2O, e_OH, e_CO2 +70 pk_CO2 = 13 +80 n_CO2 = 0.6 100 REM Generic rate follows 110 dif_temp = 1/TK - 1/281 -120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") 130 REM rate by H+ -140 pk_H = pk_H + e_H * dif_temp -150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) +140 pk_H = pk_H + e_H * dif_temp +150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) 160 REM rate by hydrolysis -170 pk_H2O = pk_H2O + e_H2O * dif_temp +170 pk_H2O = pk_H2O + e_H2O * dif_temp 180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) 190 REM rate by OH- -200 pk_OH = pk_OH + e_OH * dif_temp -210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH +200 pk_OH = pk_OH + e_OH * dif_temp +210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH 220 REM rate by CO2 -230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp +230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 -250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 -260 area = PARM(1) * M0 *(M/M0)^0.67 -270 rate = PARM(2) * area * rate * (1-SR("Albite")) -280 moles = rate * TIME +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("Albite")) +280 moles = rate * TIME 290 SAVE moles -end @@ -1764,7 +1768,7 @@ Albite #Calcite ######## # Example of KINETICS data block for calcite rate, -# in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257. +# in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257 # KINETICS 1 # Calcite # -tol 1e-8 @@ -1775,16 +1779,16 @@ Albite Calcite -start -1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite -2 REM PARM(2) = exponent for M/M0 +1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite +2 REM PARM(2) = exponent for M/M0 -10 si_cc = SI("Calcite") -20 IF (M <= 0 and si_cc < 0) THEN GOTO 200 -30 k1 = 10^(0.198 - 444.0 / TK ) -40 k2 = 10^(2.84 - 2177.0 /TK ) -50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317.0 / TK) -60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737.0 / TK ) -80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M +10 si_cc = SI("Calcite") +20 IF (M <= 0 and si_cc < 0) THEN GOTO 200 +30 k1 = 10^(0.198 - 444 / TK ) +40 k2 = 10^(2.84 - 2177 /TK ) +50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317 / TK) +60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737 / TK ) +80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M 110 rate = area * (k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O")) 120 rate = rate * (1 - 10^(2/3*si_cc)) 130 moles = rate * 0.001 * TIME # convert from mmol to mol @@ -1809,18 +1813,18 @@ Calcite # -time 1 day in 10 Pyrite -start -1 REM Williamson and Rimstidt, 1994 -2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) -3 REM PARM(2) = exp for (M/M0) -4 REM PARM(3) = exp for O2 -5 REM PARM(4) = exp for H+ +1 REM Williamson and Rimstidt, 1994 +2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) +3 REM PARM(2) = exp for (M/M0) +4 REM PARM(3) = exp for O2 +5 REM PARM(4) = exp for H+ -10 REM Dissolution in presence of DO -20 if (M <= 0) THEN GOTO 200 -30 if (SI("Pyrite") >= 0) THEN GOTO 200 -40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+") -50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0) -60 moles = 10^(log_area + log_rate) * TIME +10 REM Dissolution in presence of DO +20 if (M <= 0) THEN GOTO 200 +30 if (SI("Pyrite") >= 0) THEN GOTO 200 +40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+") +50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0) +60 moles = 10^(log_area + log_rate) * TIME 200 SAVE moles -end @@ -1837,19 +1841,19 @@ Pyrite # -time 30 year in 15 Organic_C -start -1 REM Additive Monod kinetics for SOC (sediment organic carbon) -2 REM Electron acceptors: O2, NO3, and SO4 +1 REM Additive Monod kinetics for SOC (sediment organic carbon) +2 REM Electron acceptors: O2, NO3, and SO4 -10 if (M <= 0) THEN GOTO 200 -20 mO2 = MOL("O2") -30 mNO3 = TOT("N(5)") -40 mSO4 = TOT("S(6)") -50 k_O2 = 1.57e-9 # 1/sec -60 k_NO3 = 1.67e-11 # 1/sec -70 k_SO4 = 1.e-13 # 1/sec -80 rate = k_O2 * mO2/(2.94e-4 + mO2) -90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3) -100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4) +10 if (M <= 0) THEN GOTO 200 +20 mO2 = MOL("O2") +30 mNO3 = TOT("N(5)") +40 mSO4 = TOT("S(6)") +50 k_O2 = 1.57e-9 # 1/sec +60 k_NO3 = 1.67e-11 # 1/sec +70 k_SO4 = 1.e-13 # 1/sec +80 rate = k_O2 * mO2/(2.94e-4 + mO2) +90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3) +100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4) 110 moles = rate * M * (M/M0) * TIME 200 SAVE moles -end @@ -1870,25 +1874,25 @@ Organic_C # -time 0.5 day in 10 Pyrolusite -start -10 if (M <= 0) THEN GOTO 200 -20 sr_pl = SR("Pyrolusite") -30 if (sr_pl > 1) THEN GOTO 100 -40 REM sr_pl <= 1, undersaturated -50 Fe_t = TOT("Fe(2)") -60 if Fe_t < 1e-8 then goto 200 -70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl) -80 GOTO 200 +10 if (M <= 0) THEN GOTO 200 +20 sr_pl = SR("Pyrolusite") +30 if (sr_pl > 1) THEN GOTO 100 +40 REM sr_pl <= 1, undersaturated +50 Fe_t = TOT("Fe(2)") +60 if Fe_t < 1e-8 then goto 200 +70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl) +80 GOTO 200 100 REM sr_pl > 1, supersaturated 110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME 200 SAVE moles * SOLN_VOL -end # ============================================================================================= -#(a) means amorphous. (d) means disordered, or less crystalline. -#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt), -#precipitated, indicates an initial precipitate that is less crystalline. +#(a) means amorphous. (d) means disordered, or less crystalline. +#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt), +#precipitated, indicates an initial precipitate that is less crystalline. #Zn(OH)2(e) indicates a specific crystal form, epsilon. -# ============================================================================================= +# ============================================================================================= # For the reaction aA + bB = cC + dD, # with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B), # PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT). diff --git a/Tipping_Hurley.dat b/Tipping_Hurley.dat index 792e440c..471fe128 100644 --- a/Tipping_Hurley.dat +++ b/Tipping_Hurley.dat @@ -1,1397 +1,1401 @@ +# File 1 = C:\GitPrograms\phreeqc3-1\database\Tipping_Hurley.dat, 11/09/2013 23:05, 4134 lines, 111410 bytes, md5=ffec89dbc1a8a57aec1a0f8e2fc8f922 +# Created 17 May 2024 14:30:44 +# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "Tipping_Hurley.dat" + # $Id: wateq4f.dat 6895 2012-08-21 18:10:05Z dlpark $ # Revised arsenic data from Archer and Nordstrom (2002) SOLUTION_MASTER_SPECIES -Ag Ag+ 0.0 107.868 107.868 -Al Al+3 0.0 26.9815 26.9815 -Alkalinity CO3-2 1.0 50.05 50.05 -As H3AsO4 -1.0 74.9216 74.9216 -As(+3) H3AsO3 0.0 74.9216 74.9216 -As(+5) H3AsO4 -1.0 74.9216 -B H3BO3 0.0 10.81 10.81 -Ba Ba+2 0.0 137.34 137.34 -Br Br- 0.0 79.904 79.904 -C CO3-2 2.0 61.0173 12.0111 -C(+4) CO3-2 2.0 61.0173 -C(-4) CH4 0.0 16.042 -Ca Ca+2 0.0 40.08 40.08 -Cd Cd+2 0.0 112.4 112.4 -Cl Cl- 0.0 35.453 35.453 -Cs Cs+ 0.0 132.905 132.905 -Cu Cu+2 0.0 63.546 63.546 -Cu(+1) Cu+1 0.0 63.546 -Cu(+2) Cu+2 0.0 63.546 -E e- 0.0 0.0 0.0 -F F- 0.0 18.9984 18.9984 -Fe Fe+2 0.0 55.847 55.847 -Fe(+2) Fe+2 0.0 55.847 -Fe(+3) Fe+3 -2.0 55.847 -Fulvate Fulvate-2 0.0 650. 650. -H H+ -1. 1.008 1.008 -H(0) H2 0.0 1.008 -H(1) H+ -1. 1.008 -Humate Humate-2 0.0 2000. 2000. -I I- 0.0 126.9044 126.9044 -K K+ 0.0 39.102 39.102 -Li Li+ 0.0 6.939 6.939 -Mg Mg+2 0.0 24.312 24.312 -Mn Mn+2 0.0 54.938 54.938 -Mn(2) Mn+2 0.0 54.938 -Mn(3) Mn+3 0.0 54.938 -Mn(6) MnO4-2 0.0 54.938 -Mn(7) MnO4- 0.0 54.938 -N NO3- 0.0 14.0067 14.0067 -N(-3) NH4+ 0.0 14.0067 -N(0) N2 0.0 14.0067 -N(+3) NO2- 0.0 14.0067 -N(+5) NO3- 0.0 14.0067 -Na Na+ 0.0 22.9898 22.9898 -Ni Ni+2 0.0 58.71 58.71 -O H2O 0.0 16.00 16.00 -O(-2) H2O 0.0 18.016 -O(0) O2 0.0 16.00 -P PO4-3 2.0 30.9738 30.9738 -Pb Pb+2 0.0 207.19 207.19 -Rb Rb+ 0.0 85.47 85.47 -S SO4-2 0.0 96.0616 32.064 -S(-2) H2S 0.0 32.064 -S(6) SO4-2 0.0 96.0616 -Se SeO4-2 0.0 78.96 78.96 -Se(-2) HSe- 0.0 78.96 -Se(4) SeO3-2 0.0 78.96 -Se(6) SeO4-2 0.0 78.96 -Si H4SiO4 0.0 60.0843 28.0843 -Sr Sr+2 0.0 87.62 87.62 -Zn Zn+2 0.0 65.37 65.37 -U UO2+2 0.0 238.0290 238.0290 -U(3) U+3 0.0 238.0290 238.0290 -U(4) U+4 0.0 238.0290 238.0290 -U(5) UO2+ 0.0 238.0290 238.0290 -U(6) UO2+2 0.0 238.0290 238.0290 +Ag Ag+ 0 107.868 107.868 +Al Al+3 0 26.9815 26.9815 +Alkalinity CO3-2 1 50.05 50.05 +As H3AsO4 -1 74.9216 74.9216 +As(+3) H3AsO3 0 74.9216 74.9216 +As(+5) H3AsO4 -1 74.9216 +B H3BO3 0 10.81 10.81 +Ba Ba+2 0 137.34 137.34 +Br Br- 0 79.904 79.904 +C CO3-2 2 61.0173 12.0111 +C(+4) CO3-2 2 61.0173 +C(-4) CH4 0 16.042 +Ca Ca+2 0 40.08 40.08 +Cd Cd+2 0 112.4 112.4 +Cl Cl- 0 35.453 35.453 +Cs Cs+ 0 132.905 132.905 +Cu Cu+2 0 63.546 63.546 +Cu(+1) Cu+1 0 63.546 +Cu(+2) Cu+2 0 63.546 +E e- 1 0 0 +F F- 0 18.9984 18.9984 +Fe Fe+2 0 55.847 55.847 +Fe(+2) Fe+2 0 55.847 +Fe(+3) Fe+3 -2 55.847 +Fulvate Fulvate-2 0 650 650 +H H+ -1 1.008 1.008 +H(0) H2 0 1.008 +H(1) H+ -1 1.008 +Humate Humate-2 0 2000 2000 +I I- 0 126.9044 126.9044 +K K+ 0 39.102 39.102 +Li Li+ 0 6.939 6.939 +Mg Mg+2 0 24.312 24.312 +Mn Mn+2 0 54.938 54.938 +Mn(2) Mn+2 0 54.938 +Mn(3) Mn+3 0 54.938 +Mn(6) MnO4-2 0 54.938 +Mn(7) MnO4- 0 54.938 +N NO3- 0 14.0067 14.0067 +N(-3) NH4+ 0 14.0067 +N(0) N2 0 14.0067 +N(+3) NO2- 0 14.0067 +N(+5) NO3- 0 14.0067 +Na Na+ 0 22.9898 22.9898 +Ni Ni+2 0 58.71 58.71 +O H2O 0 16 16 +O(-2) H2O 0 18.016 +O(0) O2 0 16 +P PO4-3 2 30.9738 30.9738 +Pb Pb+2 0 207.19 207.19 +Rb Rb+ 0 85.47 85.47 +S SO4-2 0 96.0616 32.064 +S(-2) H2S 0 32.064 +S(6) SO4-2 0 96.0616 +Se SeO4-2 0 78.96 78.96 +Se(-2) HSe- 0 78.96 +Se(4) SeO3-2 0 78.96 +Se(6) SeO4-2 0 78.96 +Si H4SiO4 0 60.0843 28.0843 +Sr Sr+2 0 87.62 87.62 +Zn Zn+2 0 65.37 65.37 +U UO2+2 0 238.029 238.029 +U(3) U+3 0 238.029 238.029 +U(4) U+4 0 238.029 238.029 +U(5) UO2+ 0 238.029 238.029 +U(6) UO2+2 0 238.029 238.029 SOLUTION_SPECIES #H+ primary master species H+ = H+ - log_k 0.0 - -gamma 9.0 0.0 + log_k 0 + -gamma 9 0 #e- primary master species e- = e- - log_k 0.0 + log_k 0 #H2O primary master species H2O = H2O - log_k 0.0 + log_k 0 #Ag+ primary master species Ag+ = Ag+ - log_k 0.0 + log_k 0 #Al+3 primary master species Al+3 = Al+3 - log_k 0.0 - -gamma 9.0 0.0 + log_k 0 + -gamma 9 0 #H3AsO4 primary master species H3AsO4 = H3AsO4 - log_k 0.0 + log_k 0 #H3BO3 primary master species H3BO3 = H3BO3 - log_k 0.0 + log_k 0 #Ba+2 primary master species Ba+2 = Ba+2 - log_k 0.0 - -gamma 5.0 0.0 + log_k 0 + -gamma 5 0 #Br- primary master species Br- = Br- - log_k 0.0 + log_k 0 #CO3-2 primary master species CO3-2 = CO3-2 - log_k 0.0 - -gamma 5.4 0.0 + log_k 0 + -gamma 5.4 0 #Ca+2 primary master species Ca+2 = Ca+2 - log_k 0.0 - -gamma 5.0 0.165 + log_k 0 + -gamma 5 0.165 #Cd+2 primary master species Cd+2 = Cd+2 - log_k 0.0 + log_k 0 #Cl- primary master species Cl- = Cl- - log_k 0.0 - -gamma 3.5 0.015 + log_k 0 + -gamma 3.5 0.015 #Cs+ primary master species Cs+ = Cs+ - log_k 0.0 + log_k 0 #Cu+2 primary master species Cu+2 = Cu+2 - log_k 0.0 - -gamma 6.0 0.0 + log_k 0 + -gamma 6 0 #F- primary master species F- = F- - log_k 0.0 - -gamma 3.5 0.0 + log_k 0 + -gamma 3.5 0 #Fe+2 primary master species Fe+2 = Fe+2 - log_k 0.0 - -gamma 6.0 0.0 - + log_k 0 + -gamma 6 0 + #Fulvate-2 primary master species Fulvate-2 = Fulvate-2 - log_k 0.0 + log_k 0 #Humate-2 primary master species Humate-2 = Humate-2 - log_k 0.0 + log_k 0 #I- primary master species I- = I- - log_k 0.0 + log_k 0 #K+ primary master species K+ = K+ - log_k 0.0 - -gamma 3.5 0.015 + log_k 0 + -gamma 3.5 0.015 #Li+ primary master species Li+ = Li+ - log_k 0.0 - -gamma 6.0 0.0 + log_k 0 + -gamma 6 0 #Mg+2 primary master species Mg+2 = Mg+2 - log_k 0.0 - -gamma 5.5 0.200 + log_k 0 + -gamma 5.5 0.2 #Mn+2 primary master species Mn+2 = Mn+2 - log_k 0.0 - -gamma 6.0 0.0 + log_k 0 + -gamma 6 0 #NO3- primary master species NO3- = NO3- - log_k 0.0 - -gamma 3.0 0.0 + log_k 0 + -gamma 3 0 #Na+ primary master species Na+ = Na+ - log_k 0.0 - -gamma 4.0 0.075 + log_k 0 + -gamma 4 0.075 #Ni+2 primary master species Ni+2 = Ni+2 - log_k 0.0 + log_k 0 #PO4-3 primary master species PO4-3 = PO4-3 - log_k 0.0 - -gamma 5.0 0.0 + log_k 0 + -gamma 5 0 #Pb+2 primary master species Pb+2 = Pb+2 - log_k 0.0 + log_k 0 #Rb+ primary master species Rb+ = Rb+ - log_k 0.0 + log_k 0 #SO4-2 primary master species SO4-2 = SO4-2 - log_k 0.0 - -gamma 5.0 -0.040 + log_k 0 + -gamma 5 -0.04 #SeO4-2 primary master species SeO4-2 = SeO4-2 - log_k 0.0 + log_k 0 #H4SiO4 primary master species H4SiO4 = H4SiO4 - log_k 0.0 + log_k 0 #Sr+2 primary master species Sr+2 = Sr+2 - log_k 0.0 - -gamma 5.26 0.121 + log_k 0 + -gamma 5.26 0.121 #UO2+2 primary master species UO2+2 = UO2+2 - log_k 0.0 + log_k 0 #Zn+2 primary master species Zn+2 = Zn+2 - log_k 0.0 - -gamma 6.0 0.0 + log_k 0 + -gamma 6 0 #Fe+3 secondary master species 0 - Fe+2 = Fe+3 + e- - log_k -13.020 - delta_h 9.680 kcal - -gamma 9.0 0.0 + Fe+2 = Fe+3 + e- + log_k -13.02 + delta_h 9.68 kcal + -gamma 9 0 #FeOH+2 1 - Fe+3 + H2O = FeOH+2 + H+ - log_k -2.19 + Fe+3 + H2O = FeOH+2 + H+ + log_k -2.19 delta_h 10.4 kcal - -gamma 5.0 0.0 + -gamma 5 0 #FeOH+ 2 - Fe+2 + H2O = FeOH+ + H+ - log_k -9.5 + Fe+2 + H2O = FeOH+ + H+ + log_k -9.5 delta_h 13.2 kcal - -gamma 5.0 0.0 + -gamma 5 0 #Fe(OH)3- 3 - Fe+2 + 3H2O = Fe(OH)3- + 3H+ - log_k -31.0 + Fe+2 + 3 H2O = Fe(OH)3- + 3 H+ + log_k -31 delta_h 30.3 kcal - -gamma 5.0 0.0 + -gamma 5 0 #FeSO4+ 4 - Fe+3 + SO4-2 = FeSO4+ - log_k 4.04 + Fe+3 + SO4-2 = FeSO4+ + log_k 4.04 delta_h 3.91 kcal - -gamma 5.0 0.0 + -gamma 5 0 #FeCl+2 5 - Fe+3 + Cl- = FeCl+2 - log_k 1.48 + Fe+3 + Cl- = FeCl+2 + log_k 1.48 delta_h 5.6 kcal - -gamma 5.0 0.0 + -gamma 5 0 #FeCl2+ 6 - Fe+3 + 2Cl- = FeCl2+ - log_k 2.13 + Fe+3 + 2 Cl- = FeCl2+ + log_k 2.13 #FeCl3 7 - Fe+3 + 3Cl- = FeCl3 - log_k 1.13 + Fe+3 + 3 Cl- = FeCl3 + log_k 1.13 #FeSO4 8 - Fe+2 + SO4-2 = FeSO4 - log_k 2.25 + Fe+2 + SO4-2 = FeSO4 + log_k 2.25 delta_h 3.23 kcal #H3SiO4- 13 - H4SiO4 = H3SiO4- + H+ - log_k -9.83 + H4SiO4 = H3SiO4- + H+ + log_k -9.83 delta_h 6.12 kcal - -analytical -302.3724 -0.050698 15669.69 108.18466 -1119669.0 - -gamma 4.0 0.0 + -analytical -302.3724 -0.050698 15669.69 108.18466 -1119669 + -gamma 4 0 #H2SiO4-2 14 - H4SiO4 = H2SiO4-2 + 2H+ - log_k -23.0 + H4SiO4 = H2SiO4-2 + 2 H+ + log_k -23 delta_h 17.6 kcal - -analytical -294.0184 -0.07265 11204.49 108.18466 -1119669.0 - -gamma 5.4 0.0 + -analytical -294.0184 -0.07265 11204.49 108.18466 -1119669 + -gamma 5.4 0 #HPO4-2 15 H+ + PO4-3 = HPO4-2 - log_k 12.346 + log_k 12.346 delta_h -3.53 kcal - -gamma 5.0 0.0 + -gamma 5 0 #H2PO4- 16 - 2H+ + PO4-3 = H2PO4- - log_k 19.553 + 2 H+ + PO4-3 = H2PO4- + log_k 19.553 delta_h -4.52 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #MgF+ 22 - Mg+2 + F- = MgF+ - log_k 1.82 + Mg+2 + F- = MgF+ + log_k 1.82 delta_h 3.2 kcal - -gamma 4.5 0.0 + -gamma 4.5 0 #CaSO4 23 - Ca+2 + SO4-2 = CaSO4 - log_k 2.3 + Ca+2 + SO4-2 = CaSO4 + log_k 2.3 delta_h 1.65 kcal #MgOH+ 24 - Mg+2 + H2O = MgOH+ + H+ - log_k -11.44 + Mg+2 + H2O = MgOH+ + H+ + log_k -11.44 delta_h 15.952 kcal - -gamma 6.5 0.0 + -gamma 6.5 0 #H3BO3 25 H3BO3 = H2BO3- + H+ - log_k -9.24 + log_k -9.24 delta_h 3.224 kcal # -analytical 24.3919 0.012078 -1343.9 -13.2258 - -gamma 2.5 0.0 + -gamma 2.5 0 #NH3 26 - NH4+ = NH3 + H+ - log_k -9.252 + NH4+ = NH3 + H+ + log_k -9.252 delta_h 12.48 kcal - -analytic 0.6322 -0.001225 -2835.76 - -gamma 2.5 0.0 + -analytic 0.6322 -0.001225 -2835.76 + -gamma 2.5 0 #NaHPO4- 30 Na+ + HPO4-2 = NaHPO4- - log_k 0.29 - -gamma 5.4 0.0 + log_k 0.29 + -gamma 5.4 0 #KHPO4- 32 K+ + HPO4-2 = KHPO4- - log_k 0.29 - -gamma 5.4 0.0 + log_k 0.29 + -gamma 5.4 0 #MgHPO4 33 - Mg+2 + HPO4-2 = MgHPO4 - log_k 2.87 + Mg+2 + HPO4-2 = MgHPO4 + log_k 2.87 delta_h 3.3 kcal #CaHPO4 34 - Ca+2 + HPO4-2 = CaHPO4 - log_k 2.739 + Ca+2 + HPO4-2 = CaHPO4 + log_k 2.739 delta_h 3.3 kcal #CH4 secondary master species CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O - log_k 41.071 - delta_h -61.039 kcal + log_k 41.071 + delta_h -61.039 kcal #H2CO3 35 -# HCO3- + H+ = H2CO3 +# HCO3- + H+ = H2CO3 # log_k 6.351 # delta_h -2.247 kcal # -analytical 356.3094 0.06091960 -21834.37 -126.8339 1684915.0 #CO2 could be used instead of H2CO3 CO3-2 + 2 H+ = CO2 + H2O - log_k 16.681 + log_k 16.681 delta_h -5.738 kcal - -analytical 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 + -analytical 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 #HCO3- 68 - H+ + CO3-2 = HCO3- - log_k 10.329 + H+ + CO3-2 = HCO3- + log_k 10.329 delta_h -3.561 kcal - -analytical 107.8871 0.03252849 -5151.79 -38.92561 563713.9 - -gamma 5.4 0.0 + -analytical 107.8871 0.03252849 -5151.79 -38.92561 563713.9 + -gamma 5.4 0 #NaCO3- 69 - Na+ + CO3-2 = NaCO3- - log_k 1.27 + Na+ + CO3-2 = NaCO3- + log_k 1.27 delta_h 8.91 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #NaHCO3 70 - Na+ + HCO3- = NaHCO3 - log_k -0.25 + Na+ + HCO3- = NaHCO3 + log_k -0.25 #NaSO4- 71 Na+ + SO4-2 = NaSO4- - log_k 0.7 + log_k 0.7 delta_h 1.12 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #KSO4- 72 K+ + SO4-2 = KSO4- - log_k 0.85 + log_k 0.85 delta_h 2.25 kcal - -analytical 3.106 0.0 -673.6 - -gamma 5.4 0.0 + -analytical 3.106 0 -673.6 + -gamma 5.4 0 #MgCO3 73 - Mg+2 + CO3-2 = MgCO3 - log_k 2.98 + Mg+2 + CO3-2 = MgCO3 + log_k 2.98 delta_h 2.713 kcal - -analytical 0.9910 0.00667 + -analytical 0.991 0.00667 #MgHCO3+ 74 Mg+2 + HCO3- = MgHCO3+ - log_k 1.07 + log_k 1.07 delta_h 0.79 kcal - -analytical -59.215 0.0 2537.455 20.92298 0.0 - -gamma 4.0 0.0 + -analytical -59.215 0 2537.455 20.92298 0 + -gamma 4 0 #MgSO4 75 - Mg+2 + SO4-2 = MgSO4 - log_k 2.37 + Mg+2 + SO4-2 = MgSO4 + log_k 2.37 delta_h 4.55 kcal #CaOH+ 76 - Ca+2 + H2O = CaOH+ + H+ - log_k -12.78 - -gamma 6.0 0.0 + Ca+2 + H2O = CaOH+ + H+ + log_k -12.78 + -gamma 6 0 #CaHCO3+ 77 Ca+2 + HCO3- = CaHCO3+ - log_k 1.106 + log_k 1.106 delta_h 2.69 kcal - -analytical 1209.12 0.31294 -34765.05 -478.782 0.0 - -gamma 6.0 0.0 + -analytical 1209.12 0.31294 -34765.05 -478.782 0 + -gamma 6 0 #CaCO3 78 - Ca+2 + CO3-2 = CaCO3 - log_k 3.224 + Ca+2 + CO3-2 = CaCO3 + log_k 3.224 delta_h 3.545 kcal - -analytical -1228.732 -0.299444 35512.75 485.818 0.0 + -analytical -1228.732 -0.299444 35512.75 485.818 0 #SrHCO3+ 79 - Sr+2 + HCO3- = SrHCO3+ - log_k 1.18 + Sr+2 + HCO3- = SrHCO3+ + log_k 1.18 delta_h 6.05 kcal - -analytical -3.248 0.014867 0.0 0.0 0.0 - -gamma 5.4 0.0 + -analytical -3.248 0.014867 0 0 0 + -gamma 5.4 0 #AlOH+2 80 - Al+3 + H2O = AlOH+2 + H+ - log_k -5.0 + Al+3 + H2O = AlOH+2 + H+ + log_k -5 delta_h 11.49 kcal - -analytical -38.253 0.0 -656.27 14.327 0.0 - -gamma 5.4 0.0 + -analytical -38.253 0 -656.27 14.327 0 + -gamma 5.4 0 #Al(OH)2+ 81 - Al+3 + 2H2O = Al(OH)2+ + 2H+ - log_k -10.1 + Al+3 + 2 H2O = Al(OH)2+ + 2 H+ + log_k -10.1 delta_h 26.9 kcal - -analytical 88.5 0.0 -9391.6 -27.121 0.0 - -gamma 5.4 0.0 + -analytical 88.5 0 -9391.6 -27.121 0 + -gamma 5.4 0 #Al(OH)3 336 - Al+3 + 3H2O = Al(OH)3 + 3H+ - log_k -16.9 + Al+3 + 3 H2O = Al(OH)3 + 3 H+ + log_k -16.9 delta_h 39.89 kcal - -analytical 226.374 0.0 -18247.8 -73.597 0.0 + -analytical 226.374 0 -18247.8 -73.597 0 #Al(OH)4- 82 - Al+3 + 4H2O = Al(OH)4- + 4H+ - log_k -22.7 + Al+3 + 4 H2O = Al(OH)4- + 4 H+ + log_k -22.7 delta_h 42.3 kcal - -analytical 51.578 0.0 -11168.9 -14.865 0.0 - -gamma 4.5 0.0 + -analytical 51.578 0 -11168.9 -14.865 0 + -gamma 4.5 0 #AlF+2 83 - Al+3 + F- = AlF+2 - log_k 7.0 + Al+3 + F- = AlF+2 + log_k 7 delta_h 1.06 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #AlF2+ 84 - Al+3 + 2F- = AlF2+ - log_k 12.7 + Al+3 + 2 F- = AlF2+ + log_k 12.7 delta_h 1.98 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #AlF3 85 - Al+3 + 3F- = AlF3 - log_k 16.8 + Al+3 + 3 F- = AlF3 + log_k 16.8 delta_h 2.16 kcal #AlF4- 86 - Al+3 + 4F- = AlF4- - log_k 19.4 + Al+3 + 4 F- = AlF4- + log_k 19.4 delta_h 2.2 kcal - -gamma 4.5 0.0 + -gamma 4.5 0 #AlSO4+ 87 Al+3 + SO4-2 = AlSO4+ - log_k 3.5 + log_k 3.5 delta_h 2.29 kcal - -gamma 4.5 0.0 + -gamma 4.5 0 #Al(SO4)2- 88 - Al+3 + 2SO4-2 = Al(SO4)2- - log_k 5.0 + Al+3 + 2 SO4-2 = Al(SO4)2- + log_k 5 delta_h 3.11 kcal - -gamma 4.5 0.0 + -gamma 4.5 0 #HSO4- 89 - H+ + SO4-2 = HSO4- - log_k 1.988 + H+ + SO4-2 = HSO4- + log_k 1.988 delta_h 3.85 kcal - -analytical -56.889 0.006473 2307.9 19.8858 0.0 - -gamma 4.5 0.0 + -analytical -56.889 0.006473 2307.9 19.8858 0 + -gamma 4.5 0 #H2S secondary master species 90 - SO4-2 + 10H+ + 8e- = H2S + 4H2O - log_k 40.644 + SO4-2 + 10 H+ + 8 e- = H2S + 4 H2O + log_k 40.644 delta_h -65.44 kcal #HS- 91 - H2S = HS- + H+ - log_k -6.994 + H2S = HS- + H+ + log_k -6.994 delta_h 5.3 kcal - -analytical 11.17 -0.02386 -3279.0 - -gamma 3.5 0.0 + -analytical 11.17 -0.02386 -3279 + -gamma 3.5 0 #S-2 92 - HS- = S-2 + H+ - log_k -12.918 + HS- = S-2 + H+ + log_k -12.918 delta_h 12.1 kcal - -gamma 5.0 0.0 + -gamma 5 0 #oxy 93 -# 0.5H2O = 0.25O2 + H+ + e- +# 0.5H2O = 0.25O2 + H+ + e- # log_k -20.780 # delta_h 34.157000 kcal #O2 secondary master species - 2H2O = O2 + 4H+ + 4e- - log_k -86.08 + 2 H2O = O2 + 4 H+ + 4 e- + log_k -86.08 delta_h 134.79 kcal #H2 secondary master species 2 H+ + 2 e- = H2 - log_k -3.15 + log_k -3.15 delta_h -1.759 kcal #Fe(OH)2+ 102 - Fe+3 + 2H2O = Fe(OH)2+ + 2H+ - log_k -5.67 + Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ + log_k -5.67 delta_h 17.1 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #Fe(OH)3 103 - Fe+3 + 3H2O = Fe(OH)3 + 3H+ - log_k -12.56 + Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ + log_k -12.56 delta_h 24.8 kcal #Fe(OH)4- 104 - Fe+3 + 4H2O = Fe(OH)4- + 4H+ - log_k -21.6 + Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ + log_k -21.6 delta_h 31.9 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #Fe(OH)2 105 - Fe+2 + 2H2O = Fe(OH)2 + 2H+ - log_k -20.57 + Fe+2 + 2 H2O = Fe(OH)2 + 2 H+ + log_k -20.57 delta_h 28.565 kcal #FeH2PO4+ 120 - Fe+2 + H2PO4- = FeH2PO4+ - log_k 2.7 - -gamma 5.4 0.0 + Fe+2 + H2PO4- = FeH2PO4+ + log_k 2.7 + -gamma 5.4 0 #CaPO4- 121 Ca+2 + PO4-3 = CaPO4- - log_k 6.459 + log_k 6.459 delta_h 3.1 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #CaH2PO4+ 122 Ca+2 + H2PO4- = CaH2PO4+ - log_k 1.408 + log_k 1.408 delta_h 3.4 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #MgPO4- 123 Mg+2 + PO4-3 = MgPO4- - log_k 6.589 + log_k 6.589 delta_h 3.1 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #MgH2PO4+ 124 Mg+2 + H2PO4- = MgH2PO4+ - log_k 1.513 + log_k 1.513 delta_h 3.4 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #LiSO4- 126 Li+ + SO4-2 = LiSO4- - log_k 0.64 - -gamma 5.0 0.0 + log_k 0.64 + -gamma 5 0 #N2 secondary master species 2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O - log_k 207.080 - delta_h -312.130 kcal + log_k 207.08 + delta_h -312.13 kcal #NH4 secondary master species 127 - NO3- + 10H+ + 8e- = NH4+ + 3H2O - log_k 119.077 + NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O + log_k 119.077 delta_h -187.055 kcal #SrOH+ 129 - Sr+2 + H2O = SrOH+ + H+ - log_k -13.29 - -gamma 5.0 0.0 + Sr+2 + H2O = SrOH+ + H+ + log_k -13.29 + -gamma 5 0 #BaOH+ 130 - Ba+2 + H2O = BaOH+ + H+ - log_k -13.47 - -gamma 5.0 0.0 + Ba+2 + H2O = BaOH+ + H+ + log_k -13.47 + -gamma 5 0 #NH4SO4- 131 - NH4+ + SO4-2 = NH4SO4- - log_k 1.11 - -gamma 5.0 0.0 + NH4+ + SO4-2 = NH4SO4- + log_k 1.11 + -gamma 5 0 #SrCO3 135 - Sr+2 + CO3-2 = SrCO3 - log_k 2.81 + Sr+2 + CO3-2 = SrCO3 + log_k 2.81 delta_h 5.22 kcal - -analytical -1.019 0.012826 0.0 0.0 0.0 - -gamma 5.0 0.0 + -analytical -1.019 0.012826 0 0 0 + -gamma 5 0 #O2Sato 136 -# 0.5H2O = 0.25O2(aq) + H+ + e- +# 0.5H2O = 0.25O2(aq) + H+ + e- # log_k -11.385 #CO2 137 -# CO2 (g) + H2O = H2CO3 +# CO2 (g) + H2O = H2CO3 # -1.468 -4.776 108.38650 0.01985076 -6919.530 -40.45154 -669365.0 #FeHPO4 138 Fe+2 + HPO4-2 = FeHPO4 - log_k 3.6 + log_k 3.6 #FeHPO4+ 139 - Fe+3 + HPO4-2 = FeHPO4+ - log_k 5.43 + Fe+3 + HPO4-2 = FeHPO4+ + log_k 5.43 delta_h 5.76 kcal - -gamma 5.5 0.0 + -gamma 5.5 0 #FeHSO4+ 148 Fe+2 + HSO4- = FeHSO4+ - log_k 1.08 + log_k 1.08 #O2calc 151 -# 0.5H2O = 0.25O2(aq) + H+ + e- +# 0.5H2O = 0.25O2(aq) + H+ + e- # log_k -20.780 # delta_h 33.457 kcal #OH- 152 - H2O = OH- + H+ - log_k -14.0 + H2O = OH- + H+ + log_k -14 delta_h 13.362 kcal - -analytical -283.971 -0.05069842 13323.0 102.24447 -1119669.0 - -gamma 3.5 0.0 + -analytical -283.971 -0.05069842 13323 102.24447 -1119669 + -gamma 3.5 0 #FeH2PO4+2 156 Fe+3 + H2PO4- = FeH2PO4+2 - log_k 5.43 - -gamma 5.4 0.0 + log_k 5.43 + -gamma 5.4 0 #FeHSO4+2 159 - Fe+3 + HSO4- = FeHSO4+2 - log_k 2.48 + Fe+3 + HSO4- = FeHSO4+2 + log_k 2.48 #CaF+ 160 - Ca+2 + F- = CaF+ - log_k 0.94 + Ca+2 + F- = CaF+ + log_k 0.94 delta_h 4.12 kcal - -gamma 5.5 0.0 + -gamma 5.5 0 #BF(OH)3- 161 H3BO3 + F- = BF(OH)3- - log_k -0.4 + log_k -0.4 delta_h 1.85 kcal - -gamma 2.5 0.0 + -gamma 2.5 0 #BF2(OH)2- 162 - H3BO3 + H+ + 2F- = BF2(OH)2- + H2O - log_k 7.63 + H3BO3 + H+ + 2 F- = BF2(OH)2- + H2O + log_k 7.63 delta_h 1.618 kcal - -gamma 2.5 0.0 + -gamma 2.5 0 #BF3OH- 163 - H3BO3 + 2H+ + 3F- = BF3OH- + 2H2O - log_k 13.67 + H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O + log_k 13.67 delta_h -1.614 kcal - -gamma 2.5 0.0 + -gamma 2.5 0 #BF4- 164 - H3BO3 + 3H+ + 4F- = BF4- + 3H2O - log_k 20.28 + H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O + log_k 20.28 delta_h -1.846 kcal - -gamma 2.5 0.0 + -gamma 2.5 0 #FeF+2 165 - Fe+3 + F- = FeF+2 - log_k 6.2 + Fe+3 + F- = FeF+2 + log_k 6.2 delta_h 2.7 kcal - -gamma 5.0 0.0 + -gamma 5 0 #FeF2+ 166 - Fe+3 + 2F- = FeF2+ - log_k 10.8 + Fe+3 + 2 F- = FeF2+ + log_k 10.8 delta_h 4.8 kcal - -gamma 5.0 0.0 + -gamma 5 0 #FeF3 167 - Fe+3 + 3F- = FeF3 - log_k 14.0 + Fe+3 + 3 F- = FeF3 + log_k 14 delta_h 5.4 kcal #CaHSO4+ 168 - Ca+2 + HSO4- = CaHSO4+ - log_k 1.08 + Ca+2 + HSO4- = CaHSO4+ + log_k 1.08 #Mn+3 secondary master species 169 - Mn+2 = Mn+3 + e- - log_k -25.51 + Mn+2 = Mn+3 + e- + log_k -25.51 delta_h 25.8 kcal - -gamma 9.0 0.0 + -gamma 9 0 #MnCl+ 170 - Mn+2 + Cl- = MnCl+ - log_k 0.61 - -gamma 5.0 0.0 + Mn+2 + Cl- = MnCl+ + log_k 0.61 + -gamma 5 0 #MnCl2 171 - Mn+2 + 2Cl- = MnCl2 - log_k 0.25 + Mn+2 + 2 Cl- = MnCl2 + log_k 0.25 #MnCl3- 172 - Mn+2 + 3Cl- = MnCl3- - log_k -0.31 - -gamma 5.0 0.0 + Mn+2 + 3 Cl- = MnCl3- + log_k -0.31 + -gamma 5 0 #MnOH+ 173 - Mn+2 + H2O = MnOH+ + H+ - log_k -10.59 + Mn+2 + H2O = MnOH+ + H+ + log_k -10.59 delta_h 14.4 kcal - -gamma 5.0 0.0 + -gamma 5 0 #Mn(OH)3- 174 - Mn+2 + 3H2O = Mn(OH)3- + 3H+ - log_k -34.8 - -gamma 5.0 0.0 + Mn+2 + 3 H2O = Mn(OH)3- + 3 H+ + log_k -34.8 + -gamma 5 0 #MnF+ 175 - Mn+2 + F- = MnF+ - log_k 0.84 - -gamma 5.0 0.0 + Mn+2 + F- = MnF+ + log_k 0.84 + -gamma 5 0 #MnSO4 176 - Mn+2 + SO4-2 = MnSO4 - log_k 2.25 + Mn+2 + SO4-2 = MnSO4 + log_k 2.25 delta_h 3.37 kcal #Mn(NO3)2 177 - Mn+2 + 2NO3- = Mn(NO3)2 - log_k 0.6 + Mn+2 + 2 NO3- = Mn(NO3)2 + log_k 0.6 delta_h -0.396 kcal #MnHCO3+ 178 Mn+2 + HCO3- = MnHCO3+ - log_k 1.95 - -gamma 5.0 0.0 + log_k 1.95 + -gamma 5 0 #MnO4- secondary master species 179 - Mn+2 + 4H2O = MnO4- + 8H+ + 5e- - log_k -127.824 + Mn+2 + 4 H2O = MnO4- + 8 H+ + 5 e- + log_k -127.824 delta_h 176.62 kcal - -gamma 3.0 0.0 + -gamma 3 0 #MnO4-2 secondary master species 180 - Mn+2 + 4H2O = MnO4-2 + 8H+ + 4e- - log_k -118.44 + Mn+2 + 4 H2O = MnO4-2 + 8 H+ + 4 e- + log_k -118.44 delta_h 150.02 kcal - -gamma 5.0 0.0 + -gamma 5 0 #SiF6-2 201 - H4SiO4 + 4H+ + 6F- = SiF6-2 + 4H2O - log_k 30.18 + H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O + log_k 30.18 delta_h -16.26 kcal - -gamma 5.0 0.0 + -gamma 5 0 #HF 202 - H+ + F- = HF - log_k 3.18 + H+ + F- = HF + log_k 3.18 delta_h 3.18 kcal - -analytical -2.033 0.012645 429.01 0.0 0.0 + -analytical -2.033 0.012645 429.01 0 0 #HF2- 203 - H+ + 2F- = HF2- - log_k 3.76 + H+ + 2 F- = HF2- + log_k 3.76 delta_h 4.55 kcal - -gamma 3.5 0.0 + -gamma 3.5 0 #CuCl2- 206 # Cu+2 + 2Cl- + e- = CuCl2- # log_k 8.220 # delta_h 1.230 kcal - Cu+ + 2Cl- = CuCl2- - log_k 5.50 + Cu+ + 2 Cl- = CuCl2- + log_k 5.5 delta_h -0.42 kcal - -gamma 4.0 0.0 + -gamma 4 0 #CuCl3-2 207 -# Cu+2 + 3Cl- + e- = CuCl3-2 +# Cu+2 + 3Cl- + e- = CuCl3-2 # log_k 8.420 # delta_h 1.910 kcal - Cu+ + 3Cl- = CuCl3-2 - log_k 5.70 + Cu+ + 3 Cl- = CuCl3-2 + log_k 5.7 delta_h 0.26 kcal - -gamma 5.0 0.0 + -gamma 5 0 #Cu+ secondary master species 208 - Cu+2 + e- = Cu+ - log_k 2.72 + Cu+2 + e- = Cu+ + log_k 2.72 delta_h 1.65 kcal - -gamma 2.5 0.0 + -gamma 2.5 0 #CuCO3 209 - Cu+2 + CO3-2 = CuCO3 - log_k 6.73 + Cu+2 + CO3-2 = CuCO3 + log_k 6.73 #Cu(CO3)2-2 210 - Cu+2 + 2CO3-2 = Cu(CO3)2-2 - log_k 9.83 + Cu+2 + 2 CO3-2 = Cu(CO3)2-2 + log_k 9.83 #CuCl+ 211 - Cu+2 + Cl- = CuCl+ - log_k 0.43 + Cu+2 + Cl- = CuCl+ + log_k 0.43 delta_h 8.65 kcal - -gamma 4.0 0.0 + -gamma 4 0 #CuCl2 212 - Cu+2 + 2Cl- = CuCl2 - log_k 0.16 + Cu+2 + 2 Cl- = CuCl2 + log_k 0.16 delta_h 10.56 kcal #CuCl3- 213 - Cu+2 + 3Cl- = CuCl3- - log_k -2.29 + Cu+2 + 3 Cl- = CuCl3- + log_k -2.29 delta_h 13.69 kcal - -gamma 4.0 0.0 + -gamma 4 0 #CuCl4-2 214 - Cu+2 + 4Cl- = CuCl4-2 - log_k -4.59 + Cu+2 + 4 Cl- = CuCl4-2 + log_k -4.59 delta_h 17.78 kcal - -gamma 5.0 0.0 + -gamma 5 0 #CuF+ 215 - Cu+2 + F- = CuF+ - log_k 1.26 + Cu+2 + F- = CuF+ + log_k 1.26 delta_h 1.62 kcal #CuOH+ 216 - Cu+2 + H2O = CuOH+ + H+ - log_k -8.0 - -gamma 4.0 0.0 + Cu+2 + H2O = CuOH+ + H+ + log_k -8 + -gamma 4 0 #Cu(OH)2 217 - Cu+2 + 2H2O = Cu(OH)2 + 2H+ - log_k -13.68 + Cu+2 + 2 H2O = Cu(OH)2 + 2 H+ + log_k -13.68 #Cu(OH)3- 218 - Cu+2 + 3H2O = Cu(OH)3- + 3H+ - log_k -26.9 + Cu+2 + 3 H2O = Cu(OH)3- + 3 H+ + log_k -26.9 #Cu(OH)4-2 219 - Cu+2 + 4H2O = Cu(OH)4-2 + 4H+ - log_k -39.6 + Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+ + log_k -39.6 #Cu2(OH)2+2 220 - 2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ - log_k -10.359 + 2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+ + log_k -10.359 delta_h 17.539 kcal - -analytical 2.497 0.0 -3833.0 0.0 0.0 + -analytical 2.497 0 -3833 0 0 #CuSO4 221 - Cu+2 + SO4-2 = CuSO4 - log_k 2.31 + Cu+2 + SO4-2 = CuSO4 + log_k 2.31 delta_h 1.22 kcal #Cu(HS)3- 222 - Cu+2 + 3HS- = Cu(HS)3- - log_k 25.9 + Cu+2 + 3 HS- = Cu(HS)3- + log_k 25.9 #ZnCl+ 251 - Zn+2 + Cl- = ZnCl+ - log_k 0.43 + Zn+2 + Cl- = ZnCl+ + log_k 0.43 delta_h 7.79 kcal - -gamma 4.0 0.0 + -gamma 4 0 #ZnCl2 252 - Zn+2 + 2Cl- = ZnCl2 - log_k 0.45 + Zn+2 + 2 Cl- = ZnCl2 + log_k 0.45 delta_h 8.5 kcal #ZnCl3- 253 - Zn+2 + 3Cl- = ZnCl3- - log_k 0.5 + Zn+2 + 3 Cl- = ZnCl3- + log_k 0.5 delta_h 9.56 kcal - -gamma 4.0 0.0 + -gamma 4 0 #ZnCl4-2 254 - Zn+2 + 4Cl- = ZnCl4-2 - log_k 0.2 + Zn+2 + 4 Cl- = ZnCl4-2 + log_k 0.2 delta_h 10.96 kcal - -gamma 5.0 0.0 + -gamma 5 0 #ZnF+ 255 - Zn+2 + F- = ZnF+ - log_k 1.15 + Zn+2 + F- = ZnF+ + log_k 1.15 delta_h 2.22 kcal #ZnOH+ 256 - Zn+2 + H2O = ZnOH+ + H+ - log_k -8.96 + Zn+2 + H2O = ZnOH+ + H+ + log_k -8.96 delta_h 13.4 kcal #Zn(OH)2 257 - Zn+2 + 2H2O = Zn(OH)2 + 2H+ - log_k -16.9 + Zn+2 + 2 H2O = Zn(OH)2 + 2 H+ + log_k -16.9 #Zn(OH)3- 258 - Zn+2 + 3H2O = Zn(OH)3- + 3H+ - log_k -28.4 + Zn+2 + 3 H2O = Zn(OH)3- + 3 H+ + log_k -28.4 #Zn(OH)4-2 259 - Zn+2 + 4H2O = Zn(OH)4-2 + 4H+ - log_k -41.2 + Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+ + log_k -41.2 #ZnOHCl 260 - Zn+2 + H2O + Cl- = ZnOHCl + H+ - log_k -7.48 + Zn+2 + H2O + Cl- = ZnOHCl + H+ + log_k -7.48 #Zn(HS)2 261 - Zn+2 + 2HS- = Zn(HS)2 - log_k 14.94 + Zn+2 + 2 HS- = Zn(HS)2 + log_k 14.94 #Zn(HS)3- 262 - Zn+2 + 3HS- = Zn(HS)3- - log_k 16.1 + Zn+2 + 3 HS- = Zn(HS)3- + log_k 16.1 #ZnSO4 263 - Zn+2 + SO4-2 = ZnSO4 - log_k 2.37 + Zn+2 + SO4-2 = ZnSO4 + log_k 2.37 delta_h 1.36 kcal #Zn(SO4)2-2 264 - Zn+2 + 2SO4-2 = Zn(SO4)2-2 - log_k 3.28 + Zn+2 + 2 SO4-2 = Zn(SO4)2-2 + log_k 3.28 #CdCl+ 294 - Cd+2 + Cl- = CdCl+ - log_k 1.98 + Cd+2 + Cl- = CdCl+ + log_k 1.98 delta_h 0.59 kcal #CdCl2 295 - Cd+2 + 2Cl- = CdCl2 - log_k 2.6 + Cd+2 + 2 Cl- = CdCl2 + log_k 2.6 delta_h 1.24 kcal #CdCl3- 296 - Cd+2 + 3Cl- = CdCl3- - log_k 2.4 + Cd+2 + 3 Cl- = CdCl3- + log_k 2.4 delta_h 3.9 kcal #CdF+ 297 - Cd+2 + F- = CdF+ - log_k 1.1 + Cd+2 + F- = CdF+ + log_k 1.1 #CdF2 298 - Cd+2 + 2F- = CdF2 - log_k 1.5 + Cd+2 + 2 F- = CdF2 + log_k 1.5 #Cd(CO3)2-2 299 - Cd+2 + 2CO3-2 = Cd(CO3)2-2 - log_k 6.4 + Cd+2 + 2 CO3-2 = Cd(CO3)2-2 + log_k 6.4 #CdOH+ 300 - Cd+2 + H2O = CdOH+ + H+ - log_k -10.08 + Cd+2 + H2O = CdOH+ + H+ + log_k -10.08 delta_h 13.1 kcal #Cd(OH)2 301 - Cd+2 + 2H2O = Cd(OH)2 + 2H+ - log_k -20.35 + Cd+2 + 2 H2O = Cd(OH)2 + 2 H+ + log_k -20.35 #Cd(OH)3- 302 - Cd+2 + 3H2O = Cd(OH)3- + 3H+ - log_k -33.3 + Cd+2 + 3 H2O = Cd(OH)3- + 3 H+ + log_k -33.3 #Cd(OH)4-2 303 - Cd+2 + 4H2O = Cd(OH)4-2 + 4H+ - log_k -47.35 + Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+ + log_k -47.35 #Cd2OH+3 304 - 2Cd+2 + H2O = Cd2OH+3 + H+ - log_k -9.39 + 2 Cd+2 + H2O = Cd2OH+3 + H+ + log_k -9.39 delta_h 10.9 kcal #CdOHCl 305 - Cd+2 + H2O + Cl- = CdOHCl + H+ - log_k -7.404 + Cd+2 + H2O + Cl- = CdOHCl + H+ + log_k -7.404 delta_h 4.355 kcal #CdNO3+ 306 Cd+2 + NO3- = CdNO3+ - log_k 0.4 + log_k 0.4 delta_h -5.2 kcal #CdSO4 307 - Cd+2 + SO4-2 = CdSO4 - log_k 2.46 + Cd+2 + SO4-2 = CdSO4 + log_k 2.46 delta_h 1.08 kcal #CdHS+ 308 - Cd+2 + HS- = CdHS+ - log_k 10.17 + Cd+2 + HS- = CdHS+ + log_k 10.17 #Cd(HS)2 309 - Cd+2 + 2HS- = Cd(HS)2 - log_k 16.53 + Cd+2 + 2 HS- = Cd(HS)2 + log_k 16.53 #Cd(HS)3- 310 - Cd+2 + 3HS- = Cd(HS)3- - log_k 18.71 + Cd+2 + 3 HS- = Cd(HS)3- + log_k 18.71 #Cd(HS)4-2 311 - Cd+2 + 4HS- = Cd(HS)4-2 - log_k 20.9 + Cd+2 + 4 HS- = Cd(HS)4-2 + log_k 20.9 #Fe(SO4)2- 333 - Fe+3 + 2SO4-2 = Fe(SO4)2- - log_k 5.38 + Fe+3 + 2 SO4-2 = Fe(SO4)2- + log_k 5.38 delta_h 4.6 kcal #Fe2(OH)2+4 334 - 2Fe+3 + 2H2O = Fe2(OH)2+4 + 2H+ - log_k -2.95 + 2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+ + log_k -2.95 delta_h 13.5 kcal #Fe3(OH)4+5 335 - 3Fe+3 + 4H2O = Fe3(OH)4+5 + 4H+ - log_k -6.3 + 3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+ + log_k -6.3 delta_h 14.3 kcal #PbCl+ 341 - Pb+2 + Cl- = PbCl+ - log_k 1.6 + Pb+2 + Cl- = PbCl+ + log_k 1.6 delta_h 4.38 kcal #PbCl2 342 - Pb+2 + 2Cl- = PbCl2 - log_k 1.8 + Pb+2 + 2 Cl- = PbCl2 + log_k 1.8 delta_h 1.08 kcal #PbCl3- 343 - Pb+2 + 3Cl- = PbCl3- - log_k 1.7 + Pb+2 + 3 Cl- = PbCl3- + log_k 1.7 delta_h 2.17 kcal #PbCl4-2 344 - Pb+2 + 4Cl- = PbCl4-2 - log_k 1.38 + Pb+2 + 4 Cl- = PbCl4-2 + log_k 1.38 delta_h 3.53 kcal #Pb(CO3)2-2 345 - Pb+2 + 2CO3-2 = Pb(CO3)2-2 - log_k 10.64 + Pb+2 + 2 CO3-2 = Pb(CO3)2-2 + log_k 10.64 #PbF+ 346 - Pb+2 + F- = PbF+ - log_k 1.25 + Pb+2 + F- = PbF+ + log_k 1.25 #PbF2 347 - Pb+2 + 2F- = PbF2 - log_k 2.56 + Pb+2 + 2 F- = PbF2 + log_k 2.56 #PbF3- 348 - Pb+2 + 3F- = PbF3- - log_k 3.42 + Pb+2 + 3 F- = PbF3- + log_k 3.42 #PbF4-2 349 - Pb+2 + 4F- = PbF4-2 - log_k 3.1 + Pb+2 + 4 F- = PbF4-2 + log_k 3.1 #PbOH+ 350 - Pb+2 + H2O = PbOH+ + H+ - log_k -7.71 + Pb+2 + H2O = PbOH+ + H+ + log_k -7.71 #Pb(OH)2 351 - Pb+2 + 2H2O = Pb(OH)2 + 2H+ - log_k -17.12 + Pb+2 + 2 H2O = Pb(OH)2 + 2 H+ + log_k -17.12 #Pb(OH)3- 352 - Pb+2 + 3H2O = Pb(OH)3- + 3H+ - log_k -28.06 + Pb+2 + 3 H2O = Pb(OH)3- + 3 H+ + log_k -28.06 #Pb2OH+3 353 - 2Pb+2 + H2O = Pb2OH+3 + H+ - log_k -6.36 + 2 Pb+2 + H2O = Pb2OH+3 + H+ + log_k -6.36 #PbNO3+ 354 Pb+2 + NO3- = PbNO3+ - log_k 1.17 + log_k 1.17 #PbSO4 355 - Pb+2 + SO4-2 = PbSO4 - log_k 2.75 + Pb+2 + SO4-2 = PbSO4 + log_k 2.75 #Pb(HS)2 356 - Pb+2 + 2HS- = Pb(HS)2 - log_k 15.27 + Pb+2 + 2 HS- = Pb(HS)2 + log_k 15.27 #Pb(HS)3- 357 - Pb+2 + 3HS- = Pb(HS)3- - log_k 16.57 + Pb+2 + 3 HS- = Pb(HS)3- + log_k 16.57 #Pb3(OH)4+2 358 - 3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ - log_k -23.88 + 3 Pb+2 + 4 H2O = Pb3(OH)4+2 + 4 H+ + log_k -23.88 delta_h 26.5 kcal #FeF+ 359 - Fe+2 + F- = FeF+ - log_k 1.0 + Fe+2 + F- = FeF+ + log_k 1 #AlHSO4+2 397 - Al+3 + HSO4- = AlHSO4+2 - log_k 0.46 + Al+3 + HSO4- = AlHSO4+2 + log_k 0.46 #NO2 secondary master species 400 - NO3- + 2H+ + 2e- = NO2- + H2O - log_k 28.57 + NO3- + 2 H+ + 2 e- = NO2- + H2O + log_k 28.57 delta_h -43.76 kcal #NiBr+ 403 - Ni+2 + Br- = NiBr+ - log_k 0.5 + Ni+2 + Br- = NiBr+ + log_k 0.5 #NiCl+ 404 - Ni+2 + Cl- = NiCl+ - log_k 0.4 + Ni+2 + Cl- = NiCl+ + log_k 0.4 #NiF+ 405 - Ni+2 + F- = NiF+ - log_k 1.3 + Ni+2 + F- = NiF+ + log_k 1.3 #NiOH+ 406 - Ni+2 + H2O = NiOH+ + H+ - log_k -9.86 + Ni+2 + H2O = NiOH+ + H+ + log_k -9.86 delta_h 12.42 kcal #Ni(OH)2 407 - Ni+2 + 2H2O = Ni(OH)2 + 2H+ - log_k -19.0 + Ni+2 + 2 H2O = Ni(OH)2 + 2 H+ + log_k -19 #Ni(OH)3- 408 - Ni+2 + 3H2O = Ni(OH)3- + 3H+ - log_k -30.0 + Ni+2 + 3 H2O = Ni(OH)3- + 3 H+ + log_k -30 #NiSO4 409 - Ni+2 + SO4-2 = NiSO4 - log_k 2.29 + Ni+2 + SO4-2 = NiSO4 + log_k 2.29 delta_h 1.52 kcal #AgBr 421 Ag+ + Br- = AgBr - log_k 4.24 + log_k 4.24 #AgBr2- 422 - Ag+ + 2Br- = AgBr2- - log_k 7.28 + Ag+ + 2 Br- = AgBr2- + log_k 7.28 #AgCl 423 Ag+ + Cl- = AgCl - log_k 3.27 + log_k 3.27 delta_h -2.68 kcal #AgCl2- 424 - Ag+ + 2Cl- = AgCl2- - log_k 5.27 + Ag+ + 2 Cl- = AgCl2- + log_k 5.27 delta_h -3.93 kcal #AgCl3-2 425 - Ag+ + 3Cl- = AgCl3-2 - log_k 5.29 + Ag+ + 3 Cl- = AgCl3-2 + log_k 5.29 #AgCl4-3 426 - Ag+ + 4Cl- = AgCl4-3 - log_k 5.51 + Ag+ + 4 Cl- = AgCl4-3 + log_k 5.51 #AgF 427 Ag+ + F- = AgF - log_k 0.36 + log_k 0.36 delta_h -2.83 kcal #AgHS 428 - Ag+ + HS- = AgHS - log_k 14.05 + Ag+ + HS- = AgHS + log_k 14.05 #Ag(HS)2- 429 - Ag+ + 2HS- = Ag(HS)2- - log_k 18.45 + Ag+ + 2 HS- = Ag(HS)2- + log_k 18.45 #AgI 430 Ag+ + I- = AgI - log_k 6.6 + log_k 6.6 #AgI2- 431 - Ag+ + 2I- = AgI2- - log_k 10.68 + Ag+ + 2 I- = AgI2- + log_k 10.68 #AgOH 432 - Ag+ + H2O = AgOH + H+ - log_k -12.0 + Ag+ + H2O = AgOH + H+ + log_k -12 #Ag(OH)2- 433 - Ag+ + 2H2O = Ag(OH)2- + 2H+ - log_k -24.0 + Ag+ + 2 H2O = Ag(OH)2- + 2 H+ + log_k -24 #AgSO4- 434 Ag+ + SO4-2 = AgSO4- - log_k 1.29 + log_k 1.29 delta_h 1.49 kcal #AgNO3 435 Ag+ + NO3- = AgNO3 - log_k -0.29 + log_k -0.29 #Ag(NO2)2- 436 - Ag+ + 2NO2- = Ag(NO2)2- - log_k 2.22 + Ag+ + 2 NO2- = Ag(NO2)2- + log_k 2.22 #ZnBr+ 447 - Zn+2 + Br- = ZnBr+ - log_k -0.58 + Zn+2 + Br- = ZnBr+ + log_k -0.58 #ZnBr2 448 - Zn+2 + 2Br- = ZnBr2 - log_k -0.98 + Zn+2 + 2 Br- = ZnBr2 + log_k -0.98 #ZnI+ 449 - Zn+2 + I- = ZnI+ - log_k -2.91 + Zn+2 + I- = ZnI+ + log_k -2.91 #ZnI2 450 - Zn+2 + 2I- = ZnI2 - log_k -1.69 + Zn+2 + 2 I- = ZnI2 + log_k -1.69 #CdBr+ 451 - Cd+2 + Br- = CdBr+ - log_k 2.17 + Cd+2 + Br- = CdBr+ + log_k 2.17 delta_h -0.81 kcal #CdBr2 452 - Cd+2 + 2Br- = CdBr2 - log_k 2.9 + Cd+2 + 2 Br- = CdBr2 + log_k 2.9 #CdI+ 453 - Cd+2 + I- = CdI+ - log_k 2.15 + Cd+2 + I- = CdI+ + log_k 2.15 delta_h -2.37 kcal #CdI2 454 - Cd+2 + 2I- = CdI2 - log_k 3.59 + Cd+2 + 2 I- = CdI2 + log_k 3.59 #PbBr+ 455 - Pb+2 + Br- = PbBr+ - log_k 1.77 + Pb+2 + Br- = PbBr+ + log_k 1.77 delta_h 2.88 kcal #PbBr2 456 - Pb+2 + 2Br- = PbBr2 - log_k 1.44 + Pb+2 + 2 Br- = PbBr2 + log_k 1.44 #PbI+ 457 - Pb+2 + I- = PbI+ - log_k 1.94 + Pb+2 + I- = PbI+ + log_k 1.94 #PbI2 458 - Pb+2 + 2I- = PbI2 - log_k 3.2 + Pb+2 + 2 I- = PbI2 + log_k 3.2 #PbCO3 468 - Pb+2 + CO3-2 = PbCO3 - log_k 7.24 + Pb+2 + CO3-2 = PbCO3 + log_k 7.24 #Pb(OH)4-2 469 - Pb+2 + 4H2O = Pb(OH)4-2 + 4H+ - log_k -39.7 + Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+ + log_k -39.7 #Pb(SO4)2-2 470 - Pb+2 + 2SO4-2 = Pb(SO4)2-2 - log_k 3.47 + Pb+2 + 2 SO4-2 = Pb(SO4)2-2 + log_k 3.47 #AgBr3-2 473 - Ag+ + 3Br- = AgBr3-2 - log_k 8.71 + Ag+ + 3 Br- = AgBr3-2 + log_k 8.71 #AgI3-2 474 - Ag+ + 3I- = AgI3-2 - log_k 13.37 + Ag+ + 3 I- = AgI3-2 + log_k 13.37 delta_h -27.03 kcal #AgI4-3 475 - Ag+ + 4I- = AgI4-3 - log_k 14.08 + Ag+ + 4 I- = AgI4-3 + log_k 14.08 #Fe(HS)2 476 - Fe+2 + 2HS- = Fe(HS)2 - log_k 8.95 + Fe+2 + 2 HS- = Fe(HS)2 + log_k 8.95 #Fe(HS)3- 477 - Fe+2 + 3HS- = Fe(HS)3- - log_k 10.987 + Fe+2 + 3 HS- = Fe(HS)3- + log_k 10.987 #H2AsO3- 478 H3AsO3 = H2AsO3- + H+ - log_k -9.15 - delta_h 27.54 kJ + log_k -9.15 + delta_h 27.54 kJ #HAsO3-2 479 - H3AsO3 = HAsO3-2 + 2H+ - log_k -23.85 - delta_h 59.41 kJ + H3AsO3 = HAsO3-2 + 2 H+ + log_k -23.85 + delta_h 59.41 kJ #AsO3-3 480 - H3AsO3 = AsO3-3 + 3H+ - log_k -39.55 - delta_h 84.73 kJ + H3AsO3 = AsO3-3 + 3 H+ + log_k -39.55 + delta_h 84.73 kJ #H4AsO3+ 481 - H3AsO3 + H+ = H4AsO3+ - log_k -0.305 + H3AsO3 + H+ = H4AsO3+ + log_k -0.305 #H2AsO4- 482 H3AsO4 = H2AsO4- + H+ - log_k -2.3 - delta_h -7.066 kJ + log_k -2.3 + delta_h -7.066 kJ #HAsO4-2 483 - H3AsO4 = HAsO4-2 + 2H+ - log_k -9.46 - delta_h -3.846 kJ + H3AsO4 = HAsO4-2 + 2 H+ + log_k -9.46 + delta_h -3.846 kJ #AsO43- 484 - H3AsO4 = AsO4-3 + 3H+ - log_k -21.11 - delta_h 14.354 kJ + H3AsO4 = AsO4-3 + 3 H+ + log_k -21.11 + delta_h 14.354 kJ #As3 secondary master species 487 H3AsO4 + H2 = H3AsO3 + H2O - log_k 22.5 - delta_h -117.480344 kJ + log_k 22.5 + delta_h -117.480344 kJ #As3S4(HS)-2 631 - 3H3AsO3 + 6HS- + 5H+ = As3S4(HS)2- + 9H2O - log_k 72.314 - -gamma 5.0 0.0 + 3 H3AsO3 + 6 HS- + 5 H+ = As3S4(HS)2- + 9 H2O + log_k 72.314 + -gamma 5 0 #AsS(OH)(HS)- 637 - H3AsO3 + 2HS- + H+ = AsS(OH)(HS)- + 2H2O - log_k 18.038 - -gamma 5.0 0.0 + H3AsO3 + 2 HS- + H+ = AsS(OH)(HS)- + 2 H2O + log_k 18.038 + -gamma 5 0 # -# TURNING OFF CHECKING FOR EQUATION BALANCE FOR +# TURNING OFF CHECKING FOR EQUATION BALANCE FOR # POLYSULFIDES # @@ -1406,73 +1410,73 @@ SOLUTION_SPECIES # Cu+2 + 2HS- + e- = CuS4S5-3 + 2H+ # (lhs) +7S # log_k 5.382 # -no_check -# -mass_balance CuS(-2)9 +# -mass_balance CuS(-2)9 # -gamma 25.0 0.0 #As3/As5 487 -# H3AsO3 + H2O = H3AsO4 + 2H+ + 2e- +# H3AsO3 + H2O = H3AsO4 + 2H+ + 2e- # log_k -18.897 # delta_h 30.015 kcal #S2-2 502 - HS- = S2-2 + H+ # (lhs) +S - log_k -14.528 + HS- = S2-2 + H+ # (lhs) +S + log_k -14.528 delta_h 11.4 kcal -no_check - -mass_balance S(-2)2 - -gamma 6.5 0.0 + -mass_balance S(-2)2 + -gamma 6.5 0 #S3-2 503 - HS- = S3-2 + H+ # (lhs) +2S - log_k -13.282 + HS- = S3-2 + H+ # (lhs) +2S + log_k -13.282 delta_h 10.4 kcal -no_check - -mass_balance S(-2)3 - -gamma 8.0 0.0 + -mass_balance S(-2)3 + -gamma 8 0 #S4-2 504 - HS- = S4-2 + H+ # (lhs) +3S - log_k -9.829 + HS- = S4-2 + H+ # (lhs) +3S + log_k -9.829 delta_h 9.7 kcal -no_check - -mass_balance S(-2)4 - -gamma 10.0 0.0 + -mass_balance S(-2)4 + -gamma 10 0 #S5-2 505 - HS- = S5-2 + H+ # (lhs) +4S - log_k -9.595 + HS- = S5-2 + H+ # (lhs) +4S + log_k -9.595 delta_h 9.3 kcal -no_check - -mass_balance S(-2)5 - -gamma 12.0 0.0 + -mass_balance S(-2)5 + -gamma 12 0 #S6-2 506 - HS- = S6-2 + H+ # (lhs) +5S - log_k -9.881 + HS- = S6-2 + H+ # (lhs) +5S + log_k -9.881 -no_check - -mass_balance S(-2)6 - -gamma 14.0 0.0 + -mass_balance S(-2)6 + -gamma 14 0 #Ag(S4)2-3 507 - Ag+ + 2HS- = Ag(S4)2-3 + 2H+ # (lhs) +6S - log_k 0.991 + Ag+ + 2 HS- = Ag(S4)2-3 + 2 H+ # (lhs) +6S + log_k 0.991 -no_check - -mass_balance AgS(-2)8 - -gamma 22.0 0.0 + -mass_balance AgS(-2)8 + -gamma 22 0 #Ag(S4)S5-3 508 - Ag+ + 2HS- = Ag(S4)S5-3 + 2H+ # (lhs) +7S - log_k 0.68 + Ag+ + 2 HS- = Ag(S4)S5-3 + 2 H+ # (lhs) +7S + log_k 0.68 -no_check - -mass_balance AgS(-2)9 - -gamma 24.0 0.0 + -mass_balance AgS(-2)9 + -gamma 24 0 #AgHS(S4)-2 509 # (lhs) +3S - Ag+ + 2HS- = AgHS(S4)-2 + H+ - log_k 10.43 + Ag+ + 2 HS- = AgHS(S4)-2 + H+ + log_k 10.43 -no_check - -mass_balance AgHS(-2)5 - -gamma 15.0 0.0 + -mass_balance AgHS(-2)5 + -gamma 15 0 # # END OF POLYSULFIDES @@ -1480,99 +1484,99 @@ SOLUTION_SPECIES #CuHCO3+ 510 Cu+2 + HCO3- = CuHCO3+ - log_k 2.7 + log_k 2.7 #ZnHCO3+ 511 Zn+2 + HCO3- = ZnHCO3+ - log_k 2.1 + log_k 2.1 #ZnCO3 512 - Zn+2 + CO3-2 = ZnCO3 - log_k 5.3 + Zn+2 + CO3-2 = ZnCO3 + log_k 5.3 #Zn(CO3)2-2 513 - Zn+2 + 2CO3-2 = Zn(CO3)2-2 - log_k 9.63 + Zn+2 + 2 CO3-2 = Zn(CO3)2-2 + log_k 9.63 #CdHCO3 514 Cd+2 + HCO3- = CdHCO3+ - log_k 1.5 + log_k 1.5 #CdCO3 515 - Cd+2 + CO3-2 = CdCO3 - log_k 2.9 + Cd+2 + CO3-2 = CdCO3 + log_k 2.9 #Cd(SO4)2-2 516 - Cd+2 + 2SO4-2 = Cd(SO4)2-2 - log_k 3.5 + Cd+2 + 2 SO4-2 = Cd(SO4)2-2 + log_k 3.5 #PbHCO3+ 517 Pb+2 + HCO3- = PbHCO3+ - log_k 2.9 + log_k 2.9 #NiCl2 518 - Ni+2 + 2Cl- = NiCl2 - log_k 0.96 + Ni+2 + 2 Cl- = NiCl2 + log_k 0.96 #NiHCO3+ 519 Ni+2 + HCO3- = NiHCO3+ - log_k 2.14 + log_k 2.14 #NiCO3 520 - Ni+2 + CO3-2 = NiCO3 - log_k 6.87 + Ni+2 + CO3-2 = NiCO3 + log_k 6.87 #Ni(CO3)2-2 521 - Ni+2 + 2CO3-2 = Ni(CO3)2-2 - log_k 10.11 + Ni+2 + 2 CO3-2 = Ni(CO3)2-2 + log_k 10.11 #Ni(SO4)2-2 522 - Ni+2 + 2SO4-2 = Ni(SO4)2-2 - log_k 1.02 + Ni+2 + 2 SO4-2 = Ni(SO4)2-2 + log_k 1.02 #HFulvate 523 - H+ + Fulvate-2 = HFulvate- - log_k 4.27 + H+ + Fulvate-2 = HFulvate- + log_k 4.27 #HHumate 524 - H+ + Humate-2 = HHumate- - log_k 4.27 + H+ + Humate-2 = HHumate- + log_k 4.27 #FeFulvate 525 - Fe+3 + Fulvate-2 = FeFulvate+ - log_k 9.4 + Fe+3 + Fulvate-2 = FeFulvate+ + log_k 9.4 #FeHumate 526 - Fe+3 + Humate-2 = FeHumate+ - log_k 9.4 + Fe+3 + Humate-2 = FeHumate+ + log_k 9.4 #CuFulvate 527 Cu+2 + Fulvate-2 = CuFulvate - log_k 6.2 + log_k 6.2 #CuHumate 528 Cu+2 + Humate-2 = CuHumate - log_k 6.2 + log_k 6.2 #CdFulvate 529 Cd+2 + Fulvate-2 = CdFulvate - log_k 3.5 + log_k 3.5 #CdHumate 530 Cd+2 + Humate-2 = CdHumate - log_k 3.5 + log_k 3.5 #AgFulvate 531 - Ag+ + Fulvate-2 = AgFulvate- - log_k 2.4 + Ag+ + Fulvate-2 = AgFulvate- + log_k 2.4 #AgHumate 532 - Ag+ + Humate-2 = AgHumate- - log_k 2.4 + Ag+ + Humate-2 = AgHumate- + log_k 2.4 #H2F2 537 - 2H+ + 2F- = H2F2 - log_k 6.768 + 2 H+ + 2 F- = H2F2 + log_k 6.768 #peS/H2S 538 # S + 2H+ + 2e- = H2S @@ -1580,1969 +1584,1969 @@ SOLUTION_SPECIES #NaF 540 Na+ + F- = NaF - log_k -0.24 + log_k -0.24 #FeCl+ 542 - Fe+2 + Cl- = FeCl+ - log_k 0.14 - -gamma 5.0 0.0 + Fe+2 + Cl- = FeCl+ + log_k 0.14 + -gamma 5 0 #BaSO4 543 - Ba+2 + SO4-2 = BaSO4 - log_k 2.7 + Ba+2 + SO4-2 = BaSO4 + log_k 2.7 #HSe- secondary master species 549 - SeO3-2 + 7H+ + 6e- = HSe- + 3H2O - log_k 42.514 + SeO3-2 + 7 H+ + 6 e- = HSe- + 3 H2O + log_k 42.514 #H2Se 544 - HSe- + H+ = H2Se - log_k 3.8 + HSe- + H+ = H2Se + log_k 3.8 delta_h -5.3 kcal #SeO3-2 secondary master species 548 - SeO4-2 + 2H+ + 2e- = SeO3-2 + H2O - log_k 30.256 + SeO4-2 + 2 H+ + 2 e- = SeO3-2 + H2O + log_k 30.256 #H2SeO3 545 - SeO3-2 + 2H+ = H2SeO3 - log_k 11.25 + SeO3-2 + 2 H+ = H2SeO3 + log_k 11.25 #HSeO3- 546 SeO3-2 + H+ = HSeO3- - log_k 8.5 + log_k 8.5 #HSeO4- 547 SeO4-2 + H+ = HSeO4- - log_k 1.66 + log_k 1.66 delta_h 4.91 kcal #Se4/Se6 548 -# SeO3-2 + H2O = SeO4-2 + 2H+ + 2e- +# SeO3-2 + H2O = SeO4-2 + 2H+ + 2e- # -30.256 0.0 #Se4/Se-2 549 -# SeO3-2 + 7H+ + 6e- = HSe- + 3H2O +# SeO3-2 + 7H+ + 6e- = HSe- + 3H2O # 42.514 0.0 #As3/As 557 -# H3AsO3 + 3H+ + 3e- = As + 3H2O +# H3AsO3 + 3H+ + 3e- = As + 3H2O # 12.170 0.0 #FeHCO3+ 558 Fe+2 + HCO3- = FeHCO3+ - log_k 2.0 + log_k 2 #FeCO3 559 - Fe+2 + CO3-2 = FeCO3 - log_k 4.38 + Fe+2 + CO3-2 = FeCO3 + log_k 4.38 #MnCO3 560 - Mn+2 + CO3-2 = MnCO3 - log_k 4.9 + Mn+2 + CO3-2 = MnCO3 + log_k 4.9 #BaHCO3+ 561 Ba+2 + HCO3- = BaHCO3+ - log_k 0.982 + log_k 0.982 delta_h 5.56 kcal - -analytical -3.0938 0.013669 0.0 0.0 0.0 + -analytical -3.0938 0.013669 0 0 0 #BaCO3 562 - Ba+2 + CO3-2 = BaCO3 - log_k 2.71 + Ba+2 + CO3-2 = BaCO3 + log_k 2.71 delta_h 3.55 kcal - -analytical 0.113 0.008721 0.0 0.0 0.0 + -analytical 0.113 0.008721 0 0 0 #SrSO4 563 - Sr+2 + SO4-2 = SrSO4 - log_k 2.29 + Sr+2 + SO4-2 = SrSO4 + log_k 2.29 delta_h 2.08 kcal #U+4 secondary master species 565 - UO2+2 + 4H+ + 2e- = U+4 + 2H2O - log_k 9.04 + UO2+2 + 4 H+ + 2 e- = U+4 + 2 H2O + log_k 9.04 delta_h -34.43 kcal #U+3 secondary master species 566 - U+4 + e- = U+3 - log_k -8.796 + U+4 + e- = U+3 + log_k -8.796 delta_h 24.4 kcal #UOH+3 567 - U+4 + H2O = UOH+3 + H+ - log_k -0.54 + U+4 + H2O = UOH+3 + H+ + log_k -0.54 delta_h 11.21 kcal #U(OH)2+2 568 - U+4 + 2H2O = U(OH)2+2 + 2H+ - log_k -2.27 + U+4 + 2 H2O = U(OH)2+2 + 2 H+ + log_k -2.27 delta_h 17.73 kcal #U(OH)3+ 569 - U+4 + 3H2O = U(OH)3+ + 3H+ - log_k -4.935 + U+4 + 3 H2O = U(OH)3+ + 3 H+ + log_k -4.935 delta_h 22.645 kcal #U(OH)4 570 - U+4 + 4H2O = U(OH)4 + 4H+ - log_k -8.498 + U+4 + 4 H2O = U(OH)4 + 4 H+ + log_k -8.498 delta_h 24.76 kcal #U6(OH)15+9 572 - 6U+4 + 15H2O = U6(OH)15+9 + 15H+ - log_k -17.2 + 6 U+4 + 15 H2O = U6(OH)15+9 + 15 H+ + log_k -17.2 #UF+3 578 - U+4 + F- = UF+3 - log_k 9.3 + U+4 + F- = UF+3 + log_k 9.3 delta_h -1.3 kcal #UF2+2 579 - U+4 + 2F- = UF2+2 - log_k 16.22 + U+4 + 2 F- = UF2+2 + log_k 16.22 delta_h -0.8 kcal #UF3+ 580 - U+4 + 3F- = UF3+ - log_k 21.6 + U+4 + 3 F- = UF3+ + log_k 21.6 delta_h 0.1 kcal #UF4 581 - U+4 + 4F- = UF4 - log_k 25.5 + U+4 + 4 F- = UF4 + log_k 25.5 delta_h -0.87 kcal #UF5- 582 - U+4 + 5F- = UF5- - log_k 27.01 + U+4 + 5 F- = UF5- + log_k 27.01 delta_h 4.85 kcal #UF6-2 583 - U+4 + 6F- = UF6-2 - log_k 29.1 + U+4 + 6 F- = UF6-2 + log_k 29.1 delta_h 3.3 kcal #UCl+3 586 - U+4 + Cl- = UCl+3 - log_k 1.72 + U+4 + Cl- = UCl+3 + log_k 1.72 delta_h -4.54 kcal #USO4+2 587 - U+4 + SO4-2 = USO4+2 - log_k 6.58 + U+4 + SO4-2 = USO4+2 + log_k 6.58 delta_h 1.9 kcal #U(SO4)2 588 - U+4 + 2SO4-2 = U(SO4)2 - log_k 10.5 + U+4 + 2 SO4-2 = U(SO4)2 + log_k 10.5 delta_h 7.8 kcal #U(CO3)4-4 589 - U+4 + 4CO3-2 = U(CO3)4-4 - log_k 32.9 + U+4 + 4 CO3-2 = U(CO3)4-4 + log_k 32.9 #U(CO3)5-6 590 - U+4 + 5CO3-2 = U(CO3)5-6 - log_k 34.0 - delta_h 20.0 kcal + U+4 + 5 CO3-2 = U(CO3)5-6 + log_k 34 + delta_h 20 kcal #UO2+ secondary master species 595 - UO2+2 + e- = UO2+ - log_k 1.49 + UO2+2 + e- = UO2+ + log_k 1.49 delta_h -3.3 kcal #UO2OH+ 596 - UO2+2 + H2O = UO2OH+ + H+ - log_k -5.2 + UO2+2 + H2O = UO2OH+ + H+ + log_k -5.2 delta_h 11.015 kcal #(UO2)2(OH)2+2 597 - 2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+ - log_k -5.62 + 2 UO2+2 + 2 H2O = (UO2)2(OH)2+2 + 2 H+ + log_k -5.62 delta_h 10.23 kcal #(UO2)3(OH)5+ 598 - 3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+ - log_k -15.55 + 3 UO2+2 + 5 H2O = (UO2)3(OH)5+ + 5 H+ + log_k -15.55 delta_h 25.075 kcal #UO2CO3 603 - UO2+2 + CO3-2 = UO2CO3 - log_k 9.63 + UO2+2 + CO3-2 = UO2CO3 + log_k 9.63 delta_h 1.2 kcal #UO2(CO3)2-2 604 - UO2+2 + 2CO3-2 = UO2(CO3)2-2 - log_k 17.0 + UO2+2 + 2 CO3-2 = UO2(CO3)2-2 + log_k 17 delta_h 4.42 kcal #UO2(CO3)3-4 605 - UO2+2 + 3CO3-2 = UO2(CO3)3-4 - log_k 21.63 + UO2+2 + 3 CO3-2 = UO2(CO3)3-4 + log_k 21.63 delta_h -9.13 kcal #UO2F+ 607 - UO2+2 + F- = UO2F+ - log_k 5.09 + UO2+2 + F- = UO2F+ + log_k 5.09 delta_h 0.41 kcal #UO2F2 608 - UO2+2 + 2F- = UO2F2 - log_k 8.62 + UO2+2 + 2 F- = UO2F2 + log_k 8.62 delta_h 0.5 kcal #UO2F3- 609 - UO2+2 + 3F- = UO2F3- - log_k 10.9 + UO2+2 + 3 F- = UO2F3- + log_k 10.9 delta_h 0.56 kcal #UO2F4-2 610 - UO2+2 + 4F- = UO2F4-2 - log_k 11.7 + UO2+2 + 4 F- = UO2F4-2 + log_k 11.7 delta_h 0.07 kcal #UO2Cl+ 611 - UO2+2 + Cl- = UO2Cl+ - log_k 0.17 + UO2+2 + Cl- = UO2Cl+ + log_k 0.17 delta_h 1.9 kcal #UO2SO4 612 - UO2+2 + SO4-2 = UO2SO4 - log_k 3.15 + UO2+2 + SO4-2 = UO2SO4 + log_k 3.15 delta_h 4.7 kcal #UO2(SO4)2-2 613 - UO2+2 + 2SO4-2 = UO2(SO4)2-2 - log_k 4.14 + UO2+2 + 2 SO4-2 = UO2(SO4)2-2 + log_k 4.14 delta_h 8.4 kcal #UO2HPO4 614 - UO2+2 + PO4-3 + H+ = UO2HPO4 - log_k 20.21 + UO2+2 + PO4-3 + H+ = UO2HPO4 + log_k 20.21 delta_h -2.1 kcal #UO2(HPO4)2-2 615 - UO2+2 + 2PO4-3 + 2H+ = UO2(HPO4)2-2 - log_k 43.441 + UO2+2 + 2 PO4-3 + 2 H+ = UO2(HPO4)2-2 + log_k 43.441 delta_h -11.8 kcal #UO2H2PO4+ 616 - UO2+2 + PO4-3 + 2H+ = UO2H2PO4+ - log_k 22.87 + UO2+2 + PO4-3 + 2 H+ = UO2H2PO4+ + log_k 22.87 delta_h -3.7 kcal #UO2H2PO4)2 617 - UO2+2 + 2PO4-3 + 4H+ = UO2(H2PO4)2 - log_k 44.38 + UO2+2 + 2 PO4-3 + 4 H+ = UO2(H2PO4)2 + log_k 44.38 delta_h -16.5 kcal #UO2H2PO4)3- 618 - UO2+2 + 3PO4-3 + 6H+ = UO2(H2PO4)3- - log_k 66.245 + UO2+2 + 3 PO4-3 + 6 H+ = UO2(H2PO4)3- + log_k 66.245 delta_h -28.6 kcal #UBr+3 633 - U+4 + Br- = UBr+3 - log_k 1.5 + U+4 + Br- = UBr+3 + log_k 1.5 #UI+3 634 - U+4 + I- = UI+3 - log_k 1.3 + U+4 + I- = UI+3 + log_k 1.3 #UNO3+3 635 - U+4 + NO3- = UNO3+3 - log_k 1.47 + U+4 + NO3- = UNO3+3 + log_k 1.47 #U(NO3)2+2 636 - U+4 + 2NO3- = U(NO3)2+2 - log_k 2.3 + U+4 + 2 NO3- = U(NO3)2+2 + log_k 2.3 #UO2(OH)3- 638 - UO2+2 + 3H2O = UO2(OH)3- + 3H+ - log_k -19.2 + UO2+2 + 3 H2O = UO2(OH)3- + 3 H+ + log_k -19.2 #UO2(OH)4-2 639 - UO2+2 + 4H2O = UO2(OH)4-2 + 4H+ - log_k -33.0 + UO2+2 + 4 H2O = UO2(OH)4-2 + 4 H+ + log_k -33 #(UO2)2OH+3 640 - 2UO2+2 + H2O = (UO2)2OH+3 + H+ - log_k -2.7 + 2 UO2+2 + H2O = (UO2)2OH+3 + H+ + log_k -2.7 #(UO2)3(OH)4+2 641 - 3UO2+2 + 4H2O = (UO2)3(OH)4+2 + 4H+ - log_k -11.9 + 3 UO2+2 + 4 H2O = (UO2)3(OH)4+2 + 4 H+ + log_k -11.9 #(UO2)3(OH)7- 642 - 3UO2+2 + 7H2O = (UO2)3(OH)7- + 7H+ - log_k -31.0 + 3 UO2+2 + 7 H2O = (UO2)3(OH)7- + 7 H+ + log_k -31 #(UO2)4(OH)7+ 643 - 4UO2+2 + 7H2O = (UO2)4(OH)7+ + 7H+ - log_k -21.9 + 4 UO2+2 + 7 H2O = (UO2)4(OH)7+ + 7 H+ + log_k -21.9 #UO2Cl2 644 - UO2+2 + 2Cl- = UO2Cl2 - log_k -1.1 + UO2+2 + 2 Cl- = UO2Cl2 + log_k -1.1 delta_h 3.6 kcal #UO2Br+ 645 - UO2+2 + Br- = UO2Br+ - log_k 0.22 + UO2+2 + Br- = UO2Br+ + log_k 0.22 #UO2NO3+ 646 - UO2+2 + NO3- = UO2NO3+ - log_k 0.3 + UO2+2 + NO3- = UO2NO3+ + log_k 0.3 #UO2H3PO4+2 647 - UO2+2 + PO4-3 + 3H+ = UO2H3PO4+2 - log_k 22.813 + UO2+2 + PO4-3 + 3 H+ = UO2H3PO4+2 + log_k 22.813 #(UO2)3(CO3)6-6 648 - 3UO2+2 + 6CO3-2 = (UO2)3(CO3)6-6 - log_k 54.0 + 3 UO2+2 + 6 CO3-2 = (UO2)3(CO3)6-6 + log_k 54 #UO2PO4- 649 UO2+2 + PO4-3 = UO2PO4- - log_k 13.69 + log_k 13.69 #UO2(CO3)3-5 650 -# UO2+2 + 3CO3-2 + e- = UO2(CO3)3-5 +# UO2+2 + 3CO3-2 + e- = UO2(CO3)3-5 # log_k 8.920 - UO2+ + 3CO3-2 = UO2(CO3)3-5 - log_k 7.43 + UO2+ + 3 CO3-2 = UO2(CO3)3-5 + log_k 7.43 delta_h 3.33 kcal PHASES H2O(g) H2O = H2O - log_k 1.51 - delta_h -44.03 kJ + log_k 1.51 + delta_h -44.03 kJ # Stumm and Morgan, from NBS and Robie, Hemmingway, and Fischer (1978) -Siderite(d)(3) 9 - FeCO3 = Fe+2 + CO3-2 - log_k -10.45 +Siderite(d)(3) 9 + FeCO3 = Fe+2 + CO3-2 + log_k -10.45 -Magnesite 10 - MgCO3 = Mg+2 + CO3-2 - log_k -8.029 +Magnesite 10 + MgCO3 = Mg+2 + CO3-2 + log_k -8.029 delta_h -6.169 kcal -Dolomite(d) 11 - CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2 - log_k -16.54 +Dolomite(d) 11 + CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + log_k -16.54 delta_h -11.09 kcal -Calcite 12 - CaCO3 = Ca+2 + CO3-2 - log_k -8.48 +Calcite 12 + CaCO3 = Ca+2 + CO3-2 + log_k -8.48 delta_h -2.297 kcal - -analytical -171.9065 -0.077993 2839.319 71.595 0.0 + -analytical -171.9065 -0.077993 2839.319 71.595 0 -Anhydrite 17 - CaSO4 = Ca+2 + SO4-2 - log_k -4.36 +Anhydrite 17 + CaSO4 = Ca+2 + SO4-2 + log_k -4.36 delta_h -1.71 kcal - -analytical 197.52 0.0 -8669.8 -69.835 0.0 + -analytical 197.52 0 -8669.8 -69.835 0 -Gypsum 18 - CaSO4:2H2O = Ca+2 + SO4-2 + 2H2O - log_k -4.58 +Gypsum 18 + CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O + log_k -4.58 delta_h -0.109 kcal - -analytical 68.2401 0.0 -3221.51 -25.0627 0.0 + -analytical 68.2401 0 -3221.51 -25.0627 0 -Brucite 19 - Mg(OH)2 + 2H+ = Mg+2 + 2H2O - log_k 16.84 +Brucite 19 + Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O + log_k 16.84 delta_h -27.1 kcal -Chrysotile 20 - Mg3Si2O5(OH)4 + 6H+ = 3Mg+2 + 2H4SiO4 + H2O - log_k 32.2 +Chrysotile 20 + Mg3Si2O5(OH)4 + 6 H+ = 3 Mg+2 + 2 H4SiO4 + H2O + log_k 32.2 delta_h -46.8 kcal - -analytical 13.248 0.0 10217.1 -6.1894 0.0 + -analytical 13.248 0 10217.1 -6.1894 0 -Aragonite 21 - CaCO3 = Ca+2 + CO3-2 - log_k -8.336 +Aragonite 21 + CaCO3 = Ca+2 + CO3-2 + log_k -8.336 delta_h -2.589 kcal - -analytical -171.9773 -0.077993 2903.293 71.595 0.0 + -analytical -171.9773 -0.077993 2903.293 71.595 0 -Forsterite 27 - Mg2SiO4 + 4H+ = 2Mg+2 + H4SiO4 - log_k 28.306 +Forsterite 27 + Mg2SiO4 + 4 H+ = 2 Mg+2 + H4SiO4 + log_k 28.306 delta_h -48.578 kcal -Diopside 28 - CaMgSi2O6 + 4H+ + 2H2O = Ca+2 + Mg+2 + 2H4SiO4 - log_k 19.894 +Diopside 28 + CaMgSi2O6 + 4 H+ + 2 H2O = Ca+2 + Mg+2 + 2 H4SiO4 + log_k 19.894 delta_h -32.348 kcal -Clinoenstatite 29 - MgSiO3 + 2H+ + H2O = Mg+2 + H4SiO4 - log_k 11.342 +Clinoenstatite 29 + MgSiO3 + 2 H+ + H2O = Mg+2 + H4SiO4 + log_k 11.342 delta_h -20.049 kcal -Tremolite 31 - Ca2Mg5Si8O22(OH)2+14H+ +8H2O = 2Ca+2 +5Mg+2 +8H4SiO4 - log_k 56.574 +Tremolite 31 + Ca2Mg5Si8O22(OH)2 + 14 H+ + 8 H2O = 2 Ca+2 + 5 Mg+2 + 8 H4SiO4 + log_k 56.574 delta_h -96.853 kcal -Sepiolite 36 - Mg2Si3O7.5OH:3H2O+0.5H2O+4H+ = 2Mg+2 +3H4SiO4 - log_k 15.76 +Sepiolite 36 + Mg2Si3O7.5OH:3H2O + 0.5 H2O + 4 H+ = 2 Mg+2 + 3 H4SiO4 + log_k 15.76 delta_h -10.7 kcal -Talc 37 - Mg3Si4O10(OH)2+4H2O+6H+=3Mg+2 +4H4SiO4 - log_k 21.399 +Talc 37 + Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 + log_k 21.399 delta_h -46.352 kcal -Hydromagnesite 38 - Mg5(CO3)4(OH)2:4H2O + 2H+ = 5Mg+2 + 4CO3-2 + 6H2O - log_k -8.762 +Hydromagnesite 38 + Mg5(CO3)4(OH)2:4H2O + 2 H+ = 5 Mg+2 + 4 CO3-2 + 6 H2O + log_k -8.762 delta_h -52.244 kcal -Adularia 39 - KAlSi3O8 + 8H2O = K+ + Al(OH)4- + 3H4SiO4 - log_k -20.573 +Adularia 39 + KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4 + log_k -20.573 delta_h 30.82 kcal -Albite 40 - NaAlSi3O8 + 8H2O = Na+ + Al(OH)4- + 3H4SiO4 - log_k -18.002 +Albite 40 + NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4 + log_k -18.002 delta_h 25.896 kcal -Anorthite 41 - CaAl2Si2O8 + 8H2O = Ca+2 + 2Al(OH)4- + 2H4SiO4 - log_k -19.714 +Anorthite 41 + CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4 + log_k -19.714 delta_h 11.58 kcal -Analcime 42 - NaAlSi2O6:H2O + 5H2O = Na+ + Al(OH)4- + 2H4SiO4 - log_k -12.701 +Analcime 42 + NaAlSi2O6:H2O + 5 H2O = Na+ + Al(OH)4- + 2 H4SiO4 + log_k -12.701 delta_h 18.206 kcal -Kmica 43 - KAl3Si3O10(OH)2+10H+=K+ +3Al+3 +3H4SiO4 - log_k 12.703 +Kmica 43 + KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4 + log_k 12.703 delta_h -59.376 kcal -Phlogopite 44 - KMg3AlSi3O10(OH)2 + 10H+ = K+ + 3Mg+2 + Al+3 + 3H4SiO4 - log_k 43.3 - delta_h -42.30 kcal +Phlogopite 44 + KMg3AlSi3O10(OH)2 + 10 H+ = K+ + 3 Mg+2 + Al+3 + 3 H4SiO4 + log_k 43.3 + delta_h -42.3 kcal -Illite 45 - K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ +0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+ - log_k -40.267 +Illite 45 + K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2 H2O = 0.6 K+ + 0.25 Mg+2 + 2.3 Al(OH)4- + 3.5 H4SiO4 + 1.2 H+ + log_k -40.267 delta_h 54.684 kcal -Kaolinite 46 - Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O - log_k 7.435 +Kaolinite 46 + Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O + log_k 7.435 delta_h -35.3 kcal -Halloysite 47 - Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O - log_k 12.498 - delta_h -39.920 kcal +Halloysite 47 + Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O + log_k 12.498 + delta_h -39.92 kcal -Beidellite 48 - (NaKMg0.5)0.11Al2.33Si3.67O10(OH)2 + 12H2O = 0.11Na+ + 0.11K+ + 0.055Mg+2 + 2.33Al(OH)4- + 3.67H4SiO4 + 2H+ - log_k -45.272 +Beidellite 48 + (NaKMg0.5)0.11Al2.33Si3.67O10(OH)2 + 12 H2O = 0.11 Na+ + 0.11 K+ + 0.055 Mg+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ + log_k -45.272 delta_h 60.355 kcal -Chlorite14A 49 - Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O - log_k 68.38 +Chlorite14A 49 + Mg5Al2Si3O10(OH)8 + 16 H+ = 5 Mg+2 + 2 Al+3 + 3 H4SiO4 + 6 H2O + log_k 68.38 delta_h -151.494 kcal -Alunite 50 - KAl3(SO4)2(OH)6 + 6H+ = K+ + 3Al+3 + 2SO4-2 + 6H2O - log_k -1.4 +Alunite 50 + KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O + log_k -1.4 delta_h -50.25 kcal -Gibbsite 51 - Al(OH)3 + 3H+ = Al+3 + 3H2O - log_k 8.11 +Gibbsite 51 + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 8.11 delta_h -22.8 kcal -Boehmite 52 - AlOOH + 3H+ = Al+3 + 2H2O - log_k 8.584 +Boehmite 52 + AlOOH + 3 H+ = Al+3 + 2 H2O + log_k 8.584 delta_h -28.181 kcal -Pyrophyllite 53 - Al2Si4O10(OH)2 + 12H2O = 2Al(OH)4- + 4H4SiO4 + 2H+ - log_k -48.314 +Pyrophyllite 53 + Al2Si4O10(OH)2 + 12 H2O = 2 Al(OH)4- + 4 H4SiO4 + 2 H+ + log_k -48.314 -Phillipsite 54 - Na0.5K0.5AlSi3O8:H2O + 7H2O = 0.5Na+ +0.5K+ + Al(OH)4- + 3H4SiO4 - log_k -19.874 +Phillipsite 54 + Na0.5K0.5AlSi3O8:H2O + 7 H2O = 0.5 Na+ + 0.5 K+ + Al(OH)4- + 3 H4SiO4 + log_k -19.874 -Nahcolite 58 +Nahcolite 58 NaHCO3 = Na+ + HCO3- - log_k -0.548 - delta_h 3.720 kcal + log_k -0.548 + delta_h 3.72 kcal -Trona 59 - NaHCO3:Na2CO3:2H2O = 2H2O + 3Na+ + CO3-2 + HCO3- - log_k -0.795 - delta_h -18.0 kcal +Trona 59 + NaHCO3:Na2CO3:2H2O = 2 H2O + 3 Na+ + CO3-2 + HCO3- + log_k -0.795 + delta_h -18 kcal -Natron 60 - Na2CO3:10H2O = 2Na+ + CO3-2 + 10H2O - log_k -1.311 +Natron 60 + Na2CO3:10H2O = 2 Na+ + CO3-2 + 10 H2O + log_k -1.311 delta_h 15.745 kcal -Thermonatrite 61 - Na2CO3:H2O = 2Na+ + CO3-2 + H2O - log_k 0.125 +Thermonatrite 61 + Na2CO3:H2O = 2 Na+ + CO3-2 + H2O + log_k 0.125 delta_h -2.802 kcal -Fluorite 62 - CaF2 = Ca+2 + 2F- - log_k -10.6 +Fluorite 62 + CaF2 = Ca+2 + 2 F- + log_k -10.6 delta_h 4.69 kcal - -analytical 66.348 0.0 -4298.2 -25.271 0.0 + -analytical 66.348 0 -4298.2 -25.271 0 -Montmorillonite-Ca 63 - Ca0.165Al2.33Si3.67O10(OH)2 + 12H2O = 0.165Ca+2 + 2.33Al(OH)4- + 3.67H4SiO4 + 2H+ - log_k -45.027 +Montmorillonite-Ca 63 + Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165 Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ + log_k -45.027 delta_h 58.373 kcal -Halite 64 - NaCl = Na+ + Cl- - log_k 1.582 +Halite 64 + NaCl = Na+ + Cl- + log_k 1.582 delta_h 0.918 kcal -Thenardite 65 - Na2SO4 = 2Na+ + SO4-2 - log_k -0.179 +Thenardite 65 + Na2SO4 = 2 Na+ + SO4-2 + log_k -0.179 delta_h -0.572 kcal -Mirabilite 66 - Na2SO4:10H2O = 2Na+ + SO4-2 + 10H2O - log_k -1.114 +Mirabilite 66 + Na2SO4:10H2O = 2 Na+ + SO4-2 + 10 H2O + log_k -1.114 delta_h 18.987 kcal -Mackinawite 67 - FeS + H+ = Fe+2 + HS- - log_k -4.648 +Mackinawite 67 + FeS + H+ = Fe+2 + HS- + log_k -4.648 -Siderite 94 - FeCO3 = Fe+2 + CO3-2 - log_k -10.89 +Siderite 94 + FeCO3 = Fe+2 + CO3-2 + log_k -10.89 delta_h -2.48 kcal -Hydroxyapatite 95 - Ca5(PO4)3OH + 4H+ = 5Ca+2 + 3HPO4-2 + H2O - log_k -3.421 +Hydroxyapatite 95 + Ca5(PO4)3OH + 4 H+ = 5 Ca+2 + 3 HPO4-2 + H2O + log_k -3.421 delta_h -36.155 kcal -Fluorapatite 96 - Ca5(PO4)3F + 3H+ = 5Ca+2 + 3HPO4-2 + F- - log_k -17.6 - delta_h -20.070 kcal +Fluorapatite 96 + Ca5(PO4)3F + 3 H+ = 5 Ca+2 + 3 HPO4-2 + F- + log_k -17.6 + delta_h -20.07 kcal -Chalcedony 97 - SiO2 + 2H2O = H4SiO4 - log_k -3.55 +Chalcedony 97 + SiO2 + 2 H2O = H4SiO4 + log_k -3.55 delta_h 4.72 kcal - -analytical -0.09 0.0 -1032.0 0.0 0.0 + -analytical -0.09 0 -1032 0 0 -Magadiite 98 - NaSi7O13(OH)3:3H2O + H+ + 9H2O = Na+ + 7H4SiO4 - log_k -14.3 +Magadiite 98 + NaSi7O13(OH)3:3H2O + H+ + 9 H2O = Na+ + 7 H4SiO4 + log_k -14.3 -Cristobalite 99 - SiO2 + 2H2O = H4SiO4 - log_k -3.587 +Cristobalite 99 + SiO2 + 2 H2O = H4SiO4 + log_k -3.587 delta_h 5.5 kcal -Silicagel 100 - SiO2 + 2H2O = H4SiO4 - log_k -3.018 - delta_h 4.440 kcal +Silicagel 100 + SiO2 + 2 H2O = H4SiO4 + log_k -3.018 + delta_h 4.44 kcal -Quartz 101 - SiO2 + 2H2O = H4SiO4 - log_k -3.98 +Quartz 101 + SiO2 + 2 H2O = H4SiO4 + log_k -3.98 delta_h 5.99 kcal - -analytical 0.41 0.0 -1309.0 0.0 0.0 + -analytical 0.41 0 -1309 0 0 -Vivianite 106 - Fe3(PO4)2:8H2O = 3Fe+2 + 2PO4-3 + 8H2O - log_k -36.0 +Vivianite 106 + Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O + log_k -36 -Magnetite 107 - Fe3O4 + 8H+ = 2Fe+3 + Fe+2 + 4H2O - log_k 3.737 - delta_h -50.460 kcal +Magnetite 107 + Fe3O4 + 8 H+ = 2 Fe+3 + Fe+2 + 4 H2O + log_k 3.737 + delta_h -50.46 kcal -Hematite 108 - Fe2O3 + 6H+ = 2Fe+3 + 3H2O - log_k -4.008 +Hematite 108 + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + log_k -4.008 delta_h -30.845 kcal -Maghemite 109 - Fe2O3 + 6H+ = 2Fe+3 + 3H2O - log_k 6.386 +Maghemite 109 + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + log_k 6.386 -Goethite 110 - FeOOH + 3H+ = Fe+3 + 2H2O - log_k -1.0 - delta_h -14.48 kcal +Goethite 110 + FeOOH + 3 H+ = Fe+3 + 2 H2O + log_k -1 + delta_h -14.48 kcal -Greenalite 111 - Fe3Si2O5(OH)4 + 6H+ = 3Fe+2 + 2 H4SiO4 + H2O - log_k 20.810 +Greenalite 111 + Fe3Si2O5(OH)4 + 6 H+ = 3 Fe+2 + 2 H4SiO4 + H2O + log_k 20.81 -Fe(OH)3(a) 112 - Fe(OH)3 + 3H+ = Fe+3 + 3H2O - log_k 4.891 +Fe(OH)3(a) 112 + Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O + log_k 4.891 -Annite 113 - KFe3AlSi3O10(OH)2 + 10H2O = K+ + 3Fe+2 + Al(OH)4- + 3H4SiO4 + 6OH- - log_k -85.645 - delta_h 62.480 kcal +Annite 113 + KFe3AlSi3O10(OH)2 + 10 H2O = K+ + 3 Fe+2 + Al(OH)4- + 3 H4SiO4 + 6 OH- + log_k -85.645 + delta_h 62.48 kcal -Pyrite 114 - FeS2 + 2H+ + 2e- = Fe+2 + 2HS- - log_k -18.479 +Pyrite 114 + FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS- + log_k -18.479 delta_h 11.3 kcal -Montmorillonite-BelleFourche 115 - (HNaK)0.09Mg0.29Fe0.24Al1.57Si3.93O10(OH)2 + 10H2O = 0.09H+ + 0.09Na+ + 0.09K+ + 0.29Mg+2 + 0.24Fe+3 + 1.57Al(OH)4- + 3.93H4SiO4 - log_k -34.913 +Montmorillonite-BelleFourche 115 + (HNaK)0.09Mg0.29Fe0.24Al1.57Si3.93O10(OH)2 + 10 H2O = 0.09 H+ + 0.09 Na+ + 0.09 K+ + 0.29 Mg+2 + 0.24 Fe+3 + 1.57 Al(OH)4- + 3.93 H4SiO4 + log_k -34.913 -Montmorillonite-Aberdeen 116 - (HNaK)0.14Mg0.45Fe0.33Al1.47Si3.82O10(OH)2 + 9.16H2O + 0.84H+ = 0.14H+ + 0.14Na+ + 0.14K+ + 0.45Mg+2 + 0.33Fe+3 + 1.47Al(OH)4- + 3.82H4SiO4 - log_k -29.688 +Montmorillonite-Aberdeen 116 + (HNaK)0.14Mg0.45Fe0.33Al1.47Si3.82O10(OH)2 + 9.16 H2O + 0.84 H+ = 0.14 H+ + 0.14 Na+ + 0.14 K+ + 0.45 Mg+2 + 0.33 Fe+3 + 1.47 Al(OH)4- + 3.82 H4SiO4 + log_k -29.688 -Huntite 117 - CaMg3(CO3)4 = 3Mg+2 + Ca+2 + 4CO3-2 - log_k -29.968 - delta_h -25.760 kcal +Huntite 117 + CaMg3(CO3)4 = 3 Mg+2 + Ca+2 + 4 CO3-2 + log_k -29.968 + delta_h -25.76 kcal -Greigite 118 - Fe3S4 + 4H+ = 2Fe+3 + Fe+2 + 4HS- - log_k -45.035 +Greigite 118 + Fe3S4 + 4 H+ = 2 Fe+3 + Fe+2 + 4 HS- + log_k -45.035 -FeS(ppt) 119 - FeS + H+ = Fe+2 + HS- - log_k -3.915 +FeS(ppt) 119 + FeS + H+ = Fe+2 + HS- + log_k -3.915 -Chlorite7A 125 - Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 +3H4SiO4 + 6H2O - log_k 71.752 +Chlorite7A 125 + Mg5Al2Si3O10(OH)8 + 16 H+ = 5 Mg+2 + 2 Al+3 + 3 H4SiO4 + 6 H2O + log_k 71.752 delta_h -155.261 kcal -Laumontite 128 - CaAl2Si4O12:4H2O + 8H2O = Ca+2 + 2Al(OH)4- + 4H4SiO4 - log_k -30.960 - delta_h 39.610 kcal +Laumontite 128 + CaAl2Si4O12:4H2O + 8 H2O = Ca+2 + 2 Al(OH)4- + 4 H4SiO4 + log_k -30.96 + delta_h 39.61 kcal -Jarosite(ss) 133 - (K0.77Na0.03H0.2)Fe3(SO4)2(OH)6 + 5.8H+ = 0.77K+ + 0.03Na+ + 3Fe+3 + 2SO4-2 + 6H2O - log_k -9.83 # WATEQ4F, Alpers and others, 1989 +Jarosite(ss) 133 + (K0.77Na0.03H0.2)Fe3(SO4)2(OH)6 + 5.8 H+ = 0.77 K+ + 0.03 Na+ + 3 Fe+3 + 2 SO4-2 + 6 H2O + log_k -9.83 # WATEQ4F, Alpers and others, 1989 -Mn2(SO4)3 134 - Mn2(SO4)3 = 2Mn+3 + 3SO4-2 - log_k -5.711 - delta_h -39.060 kcal +Mn2(SO4)3 134 + Mn2(SO4)3 = 2 Mn+3 + 3 SO4-2 + log_k -5.711 + delta_h -39.06 kcal -Al(OH)3(a) 140 - Al(OH)3 + 3H+ = Al+3 + 3H2O - log_k 10.8 +Al(OH)3(a) 140 + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 10.8 delta_h -26.5 kcal -Prehnite 141 - Ca2Al2Si3O10(OH)2 + 8H2O + 2H+ = 2Ca+2 + 2Al(OH)4- + 3H4SiO4 - log_k -11.695 - delta_h 10.390 kcal +Prehnite 141 + Ca2Al2Si3O10(OH)2 + 8 H2O + 2 H+ = 2 Ca+2 + 2 Al(OH)4- + 3 H4SiO4 + log_k -11.695 + delta_h 10.39 kcal -Strontianite 142 - SrCO3 = Sr+2 + CO3-2 - log_k -9.271 +Strontianite 142 + SrCO3 = Sr+2 + CO3-2 + log_k -9.271 delta_h -0.4 kcal - -analytical 155.0305 0.0 -7239.594 -56.58638 0.0 + -analytical 155.0305 0 -7239.594 -56.58638 0 -Celestite 143 - SrSO4 = Sr+2 + SO4-2 - log_k -6.63 +Celestite 143 + SrSO4 = Sr+2 + SO4-2 + log_k -6.63 delta_h -1.037 kcal - -analytical -14805.9622 -2.4660924 756968.533 5436.3588 -40553604. + -analytical -14805.9622 -2.4660924 756968.533 5436.3588 -40553604 -Barite 144 - BaSO4 = Ba+2 + SO4-2 - log_k -9.97 +Barite 144 + BaSO4 = Ba+2 + SO4-2 + log_k -9.97 delta_h 6.35 kcal - -analytical 136.035 0.0 -7680.41 -48.595 0.0 + -analytical 136.035 0 -7680.41 -48.595 0 -Witherite 145 - BaCO3 = Ba+2 + CO3-2 - log_k -8.562 +Witherite 145 + BaCO3 = Ba+2 + CO3-2 + log_k -8.562 delta_h 0.703 kcal - -analytical 607.642 0.121098 -20011.25 -236.4948 0.0 + -analytical 607.642 0.121098 -20011.25 -236.4948 0 -Strengite 146 - FePO4:2H2O = Fe+3 + PO4-3 + 2H2O - log_k -26.4 - delta_h -2.030 kcal +Strengite 146 + FePO4:2H2O = Fe+3 + PO4-3 + 2 H2O + log_k -26.4 + delta_h -2.03 kcal -Leonhardite 147 - Ca2Al4Si8O24:7H2O + 17H2O = 2Ca+2 + 4Al(OH)4- + 8H4SiO4 - log_k -69.756 - delta_h 90.070 kcal +Leonhardite 147 + Ca2Al4Si8O24:7H2O + 17 H2O = 2 Ca+2 + 4 Al(OH)4- + 8 H4SiO4 + log_k -69.756 + delta_h 90.07 kcal -Nesquehonite 149 - MgCO3:3H2O = Mg+2 + CO3-2 + 3H2O - log_k -5.621 +Nesquehonite 149 + MgCO3:3H2O = Mg+2 + CO3-2 + 3 H2O + log_k -5.621 delta_h -5.789 kcal -Artinite 150 - MgCO3:Mg(OH)2:3H2O + 2H+ = 2Mg+2 + CO3-2 + 5H2O - log_k 9.6 +Artinite 150 + MgCO3:Mg(OH)2:3H2O + 2 H+ = 2 Mg+2 + CO3-2 + 5 H2O + log_k 9.6 delta_h -28.742 kcal -Sepiolite(d) 153 - Mg2Si3O7.5OH:3H2O+0.5H2O+4H+=2Mg+2 +3H4SiO4 - log_k 18.66 +Sepiolite(d) 153 + Mg2Si3O7.5OH:3H2O + 0.5 H2O + 4 H+ = 2 Mg+2 + 3 H4SiO4 + log_k 18.66 -Diaspore 154 - AlOOH + 3H+ = Al+3 + 2H2O - log_k 6.879 +Diaspore 154 + AlOOH + 3 H+ = Al+3 + 2 H2O + log_k 6.879 delta_h -24.681 kcal -Wairakite 155 - CaAl2Si4O12:2H2O + 10H2O = Ca+2 + 2Al(OH)4- + 4H4SiO4 - log_k -26.708 - delta_h 26.140 kcal +Wairakite 155 + CaAl2Si4O12:2H2O + 10 H2O = Ca+2 + 2 Al(OH)4- + 4 H4SiO4 + log_k -26.708 + delta_h 26.14 kcal -Fe(OH)2.7Cl.3 181 - Fe(OH)2.7Cl0.3 + 2.7H+ = Fe+3 + 2.7H2O + 0.3 Cl- - log_k -3.040 +Fe(OH)2.7Cl.3 181 + Fe(OH)2.7Cl0.3 + 2.7 H+ = Fe+3 + 2.7 H2O + 0.3 Cl- + log_k -3.04 -MnSO4 182 - MnSO4 = Mn+2 + SO4-2 - log_k 2.669 - delta_h -15.480 kcal +MnSO4 182 + MnSO4 = Mn+2 + SO4-2 + log_k 2.669 + delta_h -15.48 kcal -Pyrolusite 183 - MnO2 + 4H+ + 2e- = Mn+2 + 2H2O - log_k 41.38 +Pyrolusite 183 + MnO2 + 4 H+ + 2 e- = Mn+2 + 2 H2O + log_k 41.38 delta_h -65.11 kcal -Birnessite 184 - MnO2 + 4H+ + 2e- = Mn+2 + 2H2O - log_k 43.601 +Birnessite 184 + MnO2 + 4 H+ + 2 e- = Mn+2 + 2 H2O + log_k 43.601 -Nsutite 185 - MnO2 + 4H+ + 2e- = Mn+2 + 2H2O - log_k 42.564 +Nsutite 185 + MnO2 + 4 H+ + 2 e- = Mn+2 + 2 H2O + log_k 42.564 -Bixbyite 186 - Mn2O3 + 6H+ = 2Mn+3 + 3H2O - log_k -0.611 +Bixbyite 186 + Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O + log_k -0.611 delta_h -15.245 kcal -Hausmannite 187 - Mn3O4 + 8H+ + 2e- = 3Mn+2 + 4H2O - log_k 61.03 +Hausmannite 187 + Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O + log_k 61.03 delta_h -100.64 kcal -Pyrochroite 188 - Mn(OH)2 + 2H+ = Mn+2 + 2H2O - log_k 15.2 +Pyrochroite 188 + Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O + log_k 15.2 -Manganite 189 - MnOOH + 3H+ + e- = Mn+2 + 2H2O - log_k 25.340 +Manganite 189 + MnOOH + 3 H+ + e- = Mn+2 + 2 H2O + log_k 25.34 -Rhodochrosite(d) 190 - MnCO3 = Mn+2 + CO3-2 - log_k -10.390 +Rhodochrosite(d) 190 + MnCO3 = Mn+2 + CO3-2 + log_k -10.39 -MnCl2:4H2O 191 - MnCl2:4H2O = Mn+2 + 2Cl- + 4H2O - log_k 2.710 - delta_h 17.380 kcal +MnCl2:4H2O 191 + MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O + log_k 2.71 + delta_h 17.38 kcal -MnS(Green) 192 - MnS + H+ = Mn+2 + HS- - log_k 3.8 - delta_h -5.790 kcal +MnS(Green) 192 + MnS + H+ = Mn+2 + HS- + log_k 3.8 + delta_h -5.79 kcal -Mn3(PO4)2 193 - Mn3(PO4)2 = 3Mn+2 + 2PO4-3 - log_k -23.827 - delta_h 2.120 kcal +Mn3(PO4)2 193 + Mn3(PO4)2 = 3 Mn+2 + 2 PO4-3 + log_k -23.827 + delta_h 2.12 kcal -MnHPO4 194 - MnHPO4 = Mn+2 + HPO4-2 - log_k -12.947 +MnHPO4 194 + MnHPO4 = Mn+2 + HPO4-2 + log_k -12.947 -Jarosite-Na 204 - NaFe3(SO4)2(OH)6 + 6H+ = Na+ + 3Fe+3 + 2SO4-2 + 6H2O - log_k -5.280 - delta_h -36.180 kcal +Jarosite-Na 204 + NaFe3(SO4)2(OH)6 + 6 H+ = Na+ + 3 Fe+3 + 2 SO4-2 + 6 H2O + log_k -5.28 + delta_h -36.18 kcal -Jarosite-K 205 - KFe3(SO4)2(OH)6 + 6H+ = K+ + 3Fe+3 + 2SO4-2 + 6H2O - log_k -9.21 +Jarosite-K 205 + KFe3(SO4)2(OH)6 + 6 H+ = K+ + 3 Fe+3 + 2 SO4-2 + 6 H2O + log_k -9.21 delta_h -31.28 kcal -CuMetal 223 - Cu = Cu+ + e- - log_k -8.760 - delta_h 17.130 kcal +CuMetal 223 + Cu = Cu+ + e- + log_k -8.76 + delta_h 17.13 kcal -Nantokite 224 - CuCl = Cu+ + Cl- - log_k -6.760 - delta_h 9.980 kcal +Nantokite 224 + CuCl = Cu+ + Cl- + log_k -6.76 + delta_h 9.98 kcal -CuF 225 - CuF = Cu+ + F- - log_k 7.080 - delta_h -12.370 kcal +CuF 225 + CuF = Cu+ + F- + log_k 7.08 + delta_h -12.37 kcal -Cuprite 226 - Cu2O + 2H+ = 2Cu+ + H2O - log_k -1.550 +Cuprite 226 + Cu2O + 2 H+ = 2 Cu+ + H2O + log_k -1.55 delta_h 6.245 kcal -Chalcocite 227 - Cu2S + H+ = 2Cu+ + HS- - log_k -34.619 - delta_h 49.350 kcal +Chalcocite 227 + Cu2S + H+ = 2 Cu+ + HS- + log_k -34.619 + delta_h 49.35 kcal -Cu2SO4 228 - Cu2SO4 = 2Cu+ + SO4-2 - log_k -1.950 - delta_h -4.560 kcal +Cu2SO4 228 + Cu2SO4 = 2 Cu+ + SO4-2 + log_k -1.95 + delta_h -4.56 kcal -CuprousFerrite 229 - CuFeO2 + 4H+ = Cu+ + Fe+3 + 2H2O - log_k -8.920 +CuprousFerrite 229 + CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O + log_k -8.92 delta_h -3.8 kcal -Melanothallite 230 - CuCl2 = Cu+2 + 2Cl- - log_k 3.730 - delta_h -12.320 kcal +Melanothallite 230 + CuCl2 = Cu+2 + 2 Cl- + log_k 3.73 + delta_h -12.32 kcal -CuCO3 231 - CuCO3 = Cu+2 + CO3-2 - log_k -9.630 +CuCO3 231 + CuCO3 = Cu+2 + CO3-2 + log_k -9.63 -CuF2 232 - CuF2 = Cu+2 + 2F- - log_k -0.620 - delta_h -13.320 kcal +CuF2 232 + CuF2 = Cu+2 + 2 F- + log_k -0.62 + delta_h -13.32 kcal -CuF2:2H2O 233 - CuF2:2H2O = Cu+2 + 2F- + 2H2O - log_k -4.550 - delta_h -3.650 kcal +CuF2:2H2O 233 + CuF2:2H2O = Cu+2 + 2 F- + 2 H2O + log_k -4.55 + delta_h -3.65 kcal -Cu(OH)2 234 - Cu(OH)2 + 2H+ = Cu+2 + 2H2O - log_k 8.640 - delta_h -15.250 kcal +Cu(OH)2 234 + Cu(OH)2 + 2 H+ = Cu+2 + 2 H2O + log_k 8.64 + delta_h -15.25 kcal -Malachite 235 - Cu2(OH)2CO3 + 3H+ = 2Cu+2 + 2H2O + HCO3- - log_k 5.150 - delta_h -19.760 kcal +Malachite 235 + Cu2(OH)2CO3 + 3 H+ = 2 Cu+2 + 2 H2O + HCO3- + log_k 5.15 + delta_h -19.76 kcal -Azurite 236 - Cu3(OH)2(CO3)2 + 4H+ = 3Cu+2 + 2H2O + 2HCO3- - log_k 3.750 - delta_h -30.870 kcal +Azurite 236 + Cu3(OH)2(CO3)2 + 4 H+ = 3 Cu+2 + 2 H2O + 2 HCO3- + log_k 3.75 + delta_h -30.87 kcal -Atacamite 237 - Cu2(OH)3Cl + 3H+ = 2Cu+2 + 3H2O + Cl- - log_k 7.340 - delta_h -18.690 kcal +Atacamite 237 + Cu2(OH)3Cl + 3 H+ = 2 Cu+2 + 3 H2O + Cl- + log_k 7.34 + delta_h -18.69 kcal -Cu2(OH)3NO3 238 - Cu2(OH)3NO3 + 3H+ = 2Cu+2 + 3H2O + NO3- - log_k 9.240 - delta_h -17.350 kcal +Cu2(OH)3NO3 238 + Cu2(OH)3NO3 + 3 H+ = 2 Cu+2 + 3 H2O + NO3- + log_k 9.24 + delta_h -17.35 kcal -Antlerite 239 - Cu3(OH)4SO4 + 4H+ = 3Cu+2 + 4H2O + SO4-2 - log_k 8.290 +Antlerite 239 + Cu3(OH)4SO4 + 4 H+ = 3 Cu+2 + 4 H2O + SO4-2 + log_k 8.29 -Brochantite 240 - Cu4(OH)6SO4 + 6H+ = 4Cu+2 + 6H2O + SO4-2 - log_k 15.340 +Brochantite 240 + Cu4(OH)6SO4 + 6 H+ = 4 Cu+2 + 6 H2O + SO4-2 + log_k 15.34 -Langite 241 - Cu4(OH)6SO4:H2O + 6H+ = 4Cu+2 + 7H2O + SO4-2 - log_k 16.790 - delta_h -39.610 kcal +Langite 241 + Cu4(OH)6SO4:H2O + 6 H+ = 4 Cu+2 + 7 H2O + SO4-2 + log_k 16.79 + delta_h -39.61 kcal -Tenorite 242 - CuO + 2H+ = Cu+2 + H2O - log_k 7.620 - delta_h -15.240 kcal +Tenorite 242 + CuO + 2 H+ = Cu+2 + H2O + log_k 7.62 + delta_h -15.24 kcal -CuOCuSO4 243 - CuO:CuSO4 + 2H+ = 2Cu+2 + H2O + SO4-2 - log_k 11.530 +CuOCuSO4 243 + CuO:CuSO4 + 2 H+ = 2 Cu+2 + H2O + SO4-2 + log_k 11.53 delta_h -35.575 kcal -Cu3(PO4)2 244 - Cu3(PO4)2 = 3Cu+2 + 2PO4-3 - log_k -36.850 +Cu3(PO4)2 244 + Cu3(PO4)2 = 3 Cu+2 + 2 PO4-3 + log_k -36.85 -Cu3(PO4)2:3H2O 245 - Cu3(PO4)2:3H2O = 3Cu+2 + 2PO4-3 + 3H2O - log_k -35.120 +Cu3(PO4)2:3H2O 245 + Cu3(PO4)2:3H2O = 3 Cu+2 + 2 PO4-3 + 3 H2O + log_k -35.12 -Covellite 246 - CuS + H+ = Cu+2 + HS- - log_k -22.270 - delta_h 24.010 kcal +Covellite 246 + CuS + H+ = Cu+2 + HS- + log_k -22.27 + delta_h 24.01 kcal -CuSO4 247 - CuSO4 = Cu+2 + SO4-2 - log_k 3.010 - delta_h -18.140 kcal +CuSO4 247 + CuSO4 = Cu+2 + SO4-2 + log_k 3.01 + delta_h -18.14 kcal -Chalcanthite 248 - CuSO4:5H2O = Cu+2 + SO4-2 + 5H2O - log_k -2.640 - delta_h 1.440 kcal +Chalcanthite 248 + CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O + log_k -2.64 + delta_h 1.44 kcal -CupricFerrite 249 - CuFe2O4 + 8H+ = Cu+2 + 2Fe+3 + 4H2O - log_k 5.880 - delta_h -38.690 kcal +CupricFerrite 249 + CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O + log_k 5.88 + delta_h -38.69 kcal -Chalcopyrite 250 - CuFeS2 + 2H+ = Cu+2 + Fe+2 + 2HS- - log_k -35.270 - delta_h 35.480 kcal +Chalcopyrite 250 + CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS- + log_k -35.27 + delta_h 35.48 kcal -ZnMetal 265 - Zn = Zn+2 + 2e- - log_k 25.757 - delta_h -36.780 kcal +ZnMetal 265 + Zn = Zn+2 + 2 e- + log_k 25.757 + delta_h -36.78 kcal -Zn(BO2)2 266 - Zn(BO2)2 + 2H2O + 2H+ = Zn+2 + 2H3BO3 - log_k 8.290 +Zn(BO2)2 266 + Zn(BO2)2 + 2 H2O + 2 H+ = Zn+2 + 2 H3BO3 + log_k 8.29 -ZnCl2 267 - ZnCl2 = Zn+2 + 2Cl- - log_k 7.030 - delta_h -17.480 kcal +ZnCl2 267 + ZnCl2 = Zn+2 + 2 Cl- + log_k 7.03 + delta_h -17.48 kcal -Smithsonite 268 - ZnCO3 = Zn+2 + CO3-2 - log_k -10.0 +Smithsonite 268 + ZnCO3 = Zn+2 + CO3-2 + log_k -10 delta_h -4.36 kcal -ZnCO3:H2O 269 - ZnCO3:H2O = Zn+2 + CO3-2 + H2O - log_k -10.260 +ZnCO3:H2O 269 + ZnCO3:H2O = Zn+2 + CO3-2 + H2O + log_k -10.26 -ZnF2 270 - ZnF2 = Zn+2 + 2F- - log_k -1.520 - delta_h -13.080 kcal +ZnF2 270 + ZnF2 = Zn+2 + 2 F- + log_k -1.52 + delta_h -13.08 kcal -Zn(OH)2-a 271 - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 12.450 +Zn(OH)2-a 271 + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 12.45 -Zn(OH)2-c 272 - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 12.2 +Zn(OH)2-c 272 + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 12.2 -Zn(OH)2-b 273 - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 11.750 +Zn(OH)2-b 273 + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.75 -Zn(OH)2-g 274 - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 11.710 +Zn(OH)2-g 274 + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.71 -Zn(OH)2-e 275 - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 11.5 +Zn(OH)2-e 275 + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.5 -Zn2(OH)3Cl 276 - Zn2(OH)3Cl + 3H+= 2Zn+2 + 3H2O + Cl- - log_k 15.2 +Zn2(OH)3Cl 276 + Zn2(OH)3Cl + 3 H+ = 2 Zn+2 + 3 H2O + Cl- + log_k 15.2 -Zn5(OH)8Cl2 277 - Zn5(OH)8Cl2 + 8H+ = 5Zn+2 + 8H2O + 2Cl- - log_k 38.5 +Zn5(OH)8Cl2 277 + Zn5(OH)8Cl2 + 8 H+ = 5 Zn+2 + 8 H2O + 2 Cl- + log_k 38.5 -Zn2(OH)2SO4 278 - Zn2(OH)2SO4 + 2H+ = 2Zn+2 + 2H2O + SO4-2 - log_k 7.5 +Zn2(OH)2SO4 278 + Zn2(OH)2SO4 + 2 H+ = 2 Zn+2 + 2 H2O + SO4-2 + log_k 7.5 -Zn4(OH)6SO4 279 - Zn4(OH)6SO4 + 6H+ = 4Zn+2 + 6H2O + SO4-2 - log_k 28.4 +Zn4(OH)6SO4 279 + Zn4(OH)6SO4 + 6 H+ = 4 Zn+2 + 6 H2O + SO4-2 + log_k 28.4 -Zn(NO3)2:6H2O 280 - Zn(NO3)2:6H2O = Zn+2 + 2NO3- + 6H2O - log_k 3.440 - delta_h 5.510 kcal +Zn(NO3)2:6H2O 280 + Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O + log_k 3.44 + delta_h 5.51 kcal -ZnO(a) 281 - ZnO + 2H+ = Zn+2 + H2O - log_k 11.310 +ZnO(a) 281 + ZnO + 2 H+ = Zn+2 + H2O + log_k 11.31 -Zincite(c) 282 - ZnO + 2H+ = Zn+2 + H2O - log_k 11.140 - delta_h -21.860 kcal +Zincite(c) 282 + ZnO + 2 H+ = Zn+2 + H2O + log_k 11.14 + delta_h -21.86 kcal -Zn3O(SO4)2 283 - ZnO:2ZnSO4 + 2H+ = 3Zn+2 + 2SO4-2 + H2O - log_k 19.020 - delta_h -62.0 kcal +Zn3O(SO4)2 283 + ZnO:2ZnSO4 + 2 H+ = 3 Zn+2 + 2 SO4-2 + H2O + log_k 19.02 + delta_h -62 kcal -Zn3(PO4)2:4w 284 - Zn3(PO4)2:4H2O = 3Zn+2 + 2PO4-3 + 4H2O - log_k -32.040 +Zn3(PO4)2:4w 284 + Zn3(PO4)2:4H2O = 3 Zn+2 + 2 PO4-3 + 4 H2O + log_k -32.04 -ZnS(a) 285 - ZnS + H+ = Zn+2 + HS- - log_k -9.052 - delta_h 3.670 kcal +ZnS(a) 285 + ZnS + H+ = Zn+2 + HS- + log_k -9.052 + delta_h 3.67 kcal -Sphalerite 286 - ZnS + H+ = Zn+2 + HS- - log_k -11.618 +Sphalerite 286 + ZnS + H+ = Zn+2 + HS- + log_k -11.618 delta_h 8.25 kcal -Wurtzite 287 - ZnS + H+ = Zn+2 + HS- - log_k -9.682 - delta_h 5.060 kcal +Wurtzite 287 + ZnS + H+ = Zn+2 + HS- + log_k -9.682 + delta_h 5.06 kcal -ZnSiO3 288 - ZnSiO3 + 2H+ + H2O = Zn+2 + H4SiO4 - log_k 2.930 - delta_h -18.270 kcal +ZnSiO3 288 + ZnSiO3 + 2 H+ + H2O = Zn+2 + H4SiO4 + log_k 2.93 + delta_h -18.27 kcal -Willemite 289 - Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4 - log_k 15.33 +Willemite 289 + Zn2SiO4 + 4 H+ = 2 Zn+2 + H4SiO4 + log_k 15.33 delta_h -33.37 kcal -Zincosite 290 - ZnSO4 = Zn+2 + SO4-2 - log_k 3.010 +Zincosite 290 + ZnSO4 = Zn+2 + SO4-2 + log_k 3.01 delta_h -19.2 kcal -ZnSO4:H2O 291 - ZnSO4:H2O = Zn+2 + SO4-2 + H2O - log_k -0.570 - delta_h -10.640 kcal +ZnSO4:H2O 291 + ZnSO4:H2O = Zn+2 + SO4-2 + H2O + log_k -0.57 + delta_h -10.64 kcal -Bianchite 292 - ZnSO4:6H2O = Zn+2 + SO4-2 + 6H2O - log_k -1.765 - delta_h -0.160 kcal +Bianchite 292 + ZnSO4:6H2O = Zn+2 + SO4-2 + 6 H2O + log_k -1.765 + delta_h -0.16 kcal -Goslarite 293 - ZnSO4:7H2O = Zn+2 + SO4-2 + 7H2O - log_k -1.960 +Goslarite 293 + ZnSO4:7H2O = Zn+2 + SO4-2 + 7 H2O + log_k -1.96 delta_h 3.3 kcal -CdMetal 312 - Cd = Cd+2 + 2e- - log_k 13.490 - delta_h -18.0 kcal +CdMetal 312 + Cd = Cd+2 + 2 e- + log_k 13.49 + delta_h -18 kcal -Cd(gamma) 313 - Cd = Cd+2 + 2e- - log_k 13.590 - delta_h -18.140 kcal +Cd(gamma) 313 + Cd = Cd+2 + 2 e- + log_k 13.59 + delta_h -18.14 kcal -Cd(BO2)2 314 - Cd(BO2)2 + 2H2O + 2H+ = Cd+2 + 2H3BO3 - log_k 9.840 +Cd(BO2)2 314 + Cd(BO2)2 + 2 H2O + 2 H+ = Cd+2 + 2 H3BO3 + log_k 9.84 -Otavite 315 - CdCO3 = Cd+2 + CO3-2 - log_k -12.1 +Otavite 315 + CdCO3 = Cd+2 + CO3-2 + log_k -12.1 delta_h -0.019 kcal -CdCl2 316 - CdCl2 = Cd+2 + 2Cl- - log_k -0.68 +CdCl2 316 + CdCl2 = Cd+2 + 2 Cl- + log_k -0.68 delta_h -4.47 kcal -CdCl2:H2O 317 - CdCl2:H2O = Cd+2 + 2Cl- + H2O - log_k -1.71 +CdCl2:H2O 317 + CdCl2:H2O = Cd+2 + 2 Cl- + H2O + log_k -1.71 delta_h -1.82 kcal -CdCl2:2.5H2O 318 - CdCl2:2.5H2O = Cd+2 + 2Cl- + 2.5H2O - log_k -1.940 - delta_h 1.710 kcal +CdCl2:2.5H2O 318 + CdCl2:2.5H2O = Cd+2 + 2 Cl- + 2.5 H2O + log_k -1.94 + delta_h 1.71 kcal -CdF2 319 - CdF2 = Cd+2 + 2F- - log_k -2.980 - delta_h -9.720 kcal +CdF2 319 + CdF2 = Cd+2 + 2 F- + log_k -2.98 + delta_h -9.72 kcal -Cd(OH)2(a) 320 - Cd(OH)2 + 2H+ = Cd+2 + 2H2O - log_k 13.730 - delta_h -20.770 kcal +Cd(OH)2(a) 320 + Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O + log_k 13.73 + delta_h -20.77 kcal -Cd(OH)2 321 - Cd(OH)2 + 2H+ = Cd+2 + 2H2O - log_k 13.65 +Cd(OH)2 321 + Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O + log_k 13.65 -CdOHCl 322 - CdOHCl + H+ = Cd+2 + H2O + Cl- - log_k 3.520 +CdOHCl 322 + CdOHCl + H+ = Cd+2 + H2O + Cl- + log_k 3.52 delta_h -7.407 kcal -Cd3(OH)4SO4 323 - Cd3(OH)4SO4 + 4H+ = 3Cd+2 + 4H2O + SO4-2 - log_k 22.560 +Cd3(OH)4SO4 323 + Cd3(OH)4SO4 + 4 H+ = 3 Cd+2 + 4 H2O + SO4-2 + log_k 22.56 -Cd3(OH)2(SO4)2 324 - Cd3(OH)2(SO4)2 + 2H+ = 3Cd+2 + 2H2O + 2SO4-2 - log_k 6.710 +Cd3(OH)2(SO4)2 324 + Cd3(OH)2(SO4)2 + 2 H+ = 3 Cd+2 + 2 H2O + 2 SO4-2 + log_k 6.71 -Cd4(OH)6SO4 325 - Cd4(OH)6SO4 + 6H+ = 4Cd+2 + 6H2O + SO4-2 - log_k 28.4 +Cd4(OH)6SO4 325 + Cd4(OH)6SO4 + 6 H+ = 4 Cd+2 + 6 H2O + SO4-2 + log_k 28.4 -Monteponite 326 - CdO + 2H+ = Cd+2 + H2O - log_k 13.770 - delta_h -24.760 kcal +Monteponite 326 + CdO + 2 H+ = Cd+2 + H2O + log_k 13.77 + delta_h -24.76 kcal -Cd3(PO4)2 327 - Cd3(PO4)2 = 3Cd+2 + 2PO4-3 - log_k -32.6 +Cd3(PO4)2 327 + Cd3(PO4)2 = 3 Cd+2 + 2 PO4-3 + log_k -32.6 -CdSiO3 328 - CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4 - log_k 9.06 +CdSiO3 328 + CdSiO3 + H2O + 2 H+ = Cd+2 + H4SiO4 + log_k 9.06 delta_h -16.63 kcal -CdSO4 329 - CdSO4 = Cd+2 + SO4-2 - log_k -0.1 +CdSO4 329 + CdSO4 = Cd+2 + SO4-2 + log_k -0.1 delta_h -14.74 kcal -CdSO4:H2O 330 - CdSO4:H2O = Cd+2 + SO4-2 + H2O - log_k -1.657 - delta_h -7.520 kcal +CdSO4:H2O 330 + CdSO4:H2O = Cd+2 + SO4-2 + H2O + log_k -1.657 + delta_h -7.52 kcal -CdSO4:2.7H2O 331 - CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67H2O - log_k -1.873 +CdSO4:2.7H2O 331 + CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67 H2O + log_k -1.873 delta_h -4.3 kcal -Greenockite 332 - CdS + H+ = Cd+2 + HS- - log_k -15.930 - delta_h 16.360 kcal +Greenockite 332 + CdS + H+ = Cd+2 + HS- + log_k -15.93 + delta_h 16.36 kcal -JarositeH 337 - (H3O)Fe3(SO4)2(OH)6 + 5H+ = 3Fe+3 + 2SO4-2 + 7H2O - log_k -5.390 - delta_h -55.150 kcal +JarositeH 337 + (H3O)Fe3(SO4)2(OH)6 + 5 H+ = 3 Fe+3 + 2 SO4-2 + 7 H2O + log_k -5.39 + delta_h -55.15 kcal -AlumK 338 - KAl(SO4)2:12H2O = K+ + Al+3 + 2SO4-2 + 12H2O - log_k -5.170 - delta_h 7.220 kcal +AlumK 338 + KAl(SO4)2:12H2O = K+ + Al+3 + 2 SO4-2 + 12 H2O + log_k -5.17 + delta_h 7.22 kcal -Melanterite 339 - FeSO4:7H2O = Fe+2 + SO4-2 + 7H2O - log_k -2.209 +Melanterite 339 + FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O + log_k -2.209 delta_h 4.91 kcal - -analytical 1.447 -0.004153 0.0 0.0 -214949.0 + -analytical 1.447 -0.004153 0 0 -214949 -Epsomite 340 - MgSO4:7H2O = Mg+2 + SO4-2 + 7H2O - log_k -2.140 - delta_h 2.820 kcal +Epsomite 340 + MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O + log_k -2.14 + delta_h 2.82 kcal -PbMetal 360 - Pb = Pb+2 + 2e- - log_k 4.270 +PbMetal 360 + Pb = Pb+2 + 2 e- + log_k 4.27 delta_h 0.4 kcal -Pb(BO2)2 361 - Pb(BO2)2 + 2H2O + 2H+ = Pb+2 + 2H3BO3 - log_k 7.610 +Pb(BO2)2 361 + Pb(BO2)2 + 2 H2O + 2 H+ = Pb+2 + 2 H3BO3 + log_k 7.61 delta_h -5.8 kcal -Cotunnite 362 - PbCl2 = Pb+2 + 2Cl- - log_k -4.770 +Cotunnite 362 + PbCl2 = Pb+2 + 2 Cl- + log_k -4.77 delta_h 5.6 kcal -Matlockite 363 - PbClF = Pb+2 + Cl- + F- - log_k -9.430 - delta_h 7.950 kcal +Matlockite 363 + PbClF = Pb+2 + Cl- + F- + log_k -9.43 + delta_h 7.95 kcal -Phosgenite 364 - PbCl2:PbCO3 = 2Pb+2 + 2Cl- + CO3-2 - log_k -19.810 +Phosgenite 364 + PbCl2:PbCO3 = 2 Pb+2 + 2 Cl- + CO3-2 + log_k -19.81 -Cerrusite 365 - PbCO3 = Pb+2 + CO3-2 - log_k -13.13 +Cerrusite 365 + PbCO3 = Pb+2 + CO3-2 + log_k -13.13 delta_h 4.86 kcal -PbF2 366 - PbF2 = Pb+2 + 2F- - log_k -7.440 +PbF2 366 + PbF2 = Pb+2 + 2 F- + log_k -7.44 delta_h -0.7 kcal -Massicot 367 - PbO + 2H+ = Pb+2 + H2O - log_k 12.910 - delta_h -16.780 kcal +Massicot 367 + PbO + 2 H+ = Pb+2 + H2O + log_k 12.91 + delta_h -16.78 kcal -Litharge 368 - PbO + 2H+ = Pb+2 + H2O - log_k 12.720 - delta_h -16.380 kcal +Litharge 368 + PbO + 2 H+ = Pb+2 + H2O + log_k 12.72 + delta_h -16.38 kcal -PbO:0.3H2O 369 - PbO:0.33H2O + 2H+ = Pb+2 + 1.33H2O - log_k 12.980 +PbO:0.3H2O 369 + PbO:0.33H2O + 2 H+ = Pb+2 + 1.33 H2O + log_k 12.98 -Pb2OCO3 370 - PbO:PbCO3 + 2H+ = 2Pb+2 + CO3-2 + H2O - log_k -0.5 - delta_h -11.460 kcal +Pb2OCO3 370 + PbO:PbCO3 + 2 H+ = 2 Pb+2 + CO3-2 + H2O + log_k -0.5 + delta_h -11.46 kcal -Larnakite 371 - PbO:PbSO4 + 2H+ = 2Pb+2 + SO4-2 + H2O - log_k -0.280 - delta_h -6.440 kcal +Larnakite 371 + PbO:PbSO4 + 2 H+ = 2 Pb+2 + SO4-2 + H2O + log_k -0.28 + delta_h -6.44 kcal -Pb3O2SO4 372 - PbSO4:2PbO + 4H+ = 3Pb+2 + SO4-2 + 2H2O - log_k 10.4 - delta_h -20.750 kcal +Pb3O2SO4 372 + PbSO4:2PbO + 4 H+ = 3 Pb+2 + SO4-2 + 2 H2O + log_k 10.4 + delta_h -20.75 kcal -Pb4O3SO4 373 - PbSO4:3PbO + 6H+ = 4Pb+2 + SO4-2 + 3H2O - log_k 22.1 - delta_h -35.070 kcal +Pb4O3SO4 373 + PbSO4:3PbO + 6 H+ = 4 Pb+2 + SO4-2 + 3 H2O + log_k 22.1 + delta_h -35.07 kcal -PbHPO4 374 - PbHPO4 = Pb+2 + HPO4-2 - log_k -11.460 - delta_h 7.040 kcal +PbHPO4 374 + PbHPO4 = Pb+2 + HPO4-2 + log_k -11.46 + delta_h 7.04 kcal -Pb3(PO4)2 375 - Pb3(PO4)2 + 2H+ = 3Pb+2 + 2HPO4-2 - log_k -19.670 - delta_h -1.670 kcal +Pb3(PO4)2 375 + Pb3(PO4)2 + 2 H+ = 3 Pb+2 + 2 HPO4-2 + log_k -19.67 + delta_h -1.67 kcal -Clpyromorphite 376 - Pb5(PO4)3Cl = 5Pb+2 + 3PO4-3 + Cl- - log_k -84.430 +Clpyromorphite 376 + Pb5(PO4)3Cl = 5 Pb+2 + 3 PO4-3 + Cl- + log_k -84.43 -Hxypyromorphite 377 - Pb5(PO4)3OH + H+ = 5Pb+2 + 3PO4-3 + H2O - log_k -62.790 +Hxypyromorphite 377 + Pb5(PO4)3OH + H+ = 5 Pb+2 + 3 PO4-3 + H2O + log_k -62.79 -Pb3O2CO3 378 - PbCO3:2PbO + 4H+ = 3Pb+2 + CO3-2 + 2H2O - log_k 11.020 - delta_h -26.430 kcal +Pb3O2CO3 378 + PbCO3:2PbO + 4 H+ = 3 Pb+2 + CO3-2 + 2 H2O + log_k 11.02 + delta_h -26.43 kcal -Plumbogummite 379 - PbAl3(PO4)2(OH)5:H2O + 5H+ = Pb+2 + 3Al+3 + 2PO4-3 + 6H2O - log_k -32.790 +Plumbogummite 379 + PbAl3(PO4)2(OH)5:H2O + 5 H+ = Pb+2 + 3 Al+3 + 2 PO4-3 + 6 H2O + log_k -32.79 -Hinsdalite 380 - PbAl3PO4SO4(OH)6 + 6H+ = Pb+2 + 3Al+3 + PO4-3 + SO4-2 + 6H2O - log_k -2.5 +Hinsdalite 380 + PbAl3PO4SO4(OH)6 + 6 H+ = Pb+2 + 3 Al+3 + PO4-3 + SO4-2 + 6 H2O + log_k -2.5 -Tsumebite 381 - Pb2CuPO4(OH)3:3H2O + 3H+ = 2Pb+2 + Cu+2 + PO4-3 + 6H2O - log_k -9.790 +Tsumebite 381 + Pb2CuPO4(OH)3:3H2O + 3 H+ = 2 Pb+2 + Cu+2 + PO4-3 + 6 H2O + log_k -9.79 -PbSiO3 382 - PbSiO3 + H2O + 2H+ = Pb+2 + H4SiO4 - log_k 7.320 - delta_h -9.260 kcal +PbSiO3 382 + PbSiO3 + H2O + 2 H+ = Pb+2 + H4SiO4 + log_k 7.32 + delta_h -9.26 kcal -Pb2SiO4 383 - Pb2SiO4 + 4H+ = 2Pb+2 + H4SiO4 - log_k 19.760 - delta_h -26.0 kcal +Pb2SiO4 383 + Pb2SiO4 + 4 H+ = 2 Pb+2 + H4SiO4 + log_k 19.76 + delta_h -26 kcal -Anglesite 384 - PbSO4 = Pb+2 + SO4-2 - log_k -7.79 +Anglesite 384 + PbSO4 = Pb+2 + SO4-2 + log_k -7.79 delta_h 2.15 kcal -Galena 385 - PbS + H+ = Pb+2 + HS- - log_k -12.780 +Galena 385 + PbS + H+ = Pb+2 + HS- + log_k -12.78 delta_h 19.4 kcal -Plattnerite 386 - PbO2 + 4H+ + 2e- = Pb+2 + 2H2O - log_k 49.3 - delta_h -70.730 kcal +Plattnerite 386 + PbO2 + 4 H+ + 2 e- = Pb+2 + 2 H2O + log_k 49.3 + delta_h -70.73 kcal -Pb2O3 387 - Pb2O3 + 6H+ + 2e- = 2Pb+2 + 3H2O - log_k 61.040 +Pb2O3 387 + Pb2O3 + 6 H+ + 2 e- = 2 Pb+2 + 3 H2O + log_k 61.04 -Minium 388 - Pb3O4 + 8H+ + 2e- = 3Pb+2 + 4H2O - log_k 73.690 - delta_h -102.760 kcal +Minium 388 + Pb3O4 + 8 H+ + 2 e- = 3 Pb+2 + 4 H2O + log_k 73.69 + delta_h -102.76 kcal -Pb(OH)2 389 - Pb(OH)2 + 2H+ = Pb+2 + 2H2O - log_k 8.15 +Pb(OH)2 389 + Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O + log_k 8.15 delta_h -13.99 kcal -Laurionite 390 - PbOHCl + H+ = Pb+2 + Cl- + H2O - log_k 0.623 +Laurionite 390 + PbOHCl + H+ = Pb+2 + Cl- + H2O + log_k 0.623 -Pb2(OH)3Cl 391 - Pb2(OH)3Cl + 3H+ = 2Pb+2 + 3H2O + Cl- - log_k 8.793 +Pb2(OH)3Cl 391 + Pb2(OH)3Cl + 3 H+ = 2 Pb+2 + 3 H2O + Cl- + log_k 8.793 -Hydrocerrusite 392 - Pb(OH)2:2PbCO3 + 2H+ = 3Pb+2 + 2CO3-2 + 2H2O - log_k -17.460 +Hydrocerrusite 392 + Pb(OH)2:2PbCO3 + 2 H+ = 3 Pb+2 + 2 CO3-2 + 2 H2O + log_k -17.46 -Pb2O(OH)2 393 - PbO:Pb(OH)2 + 4H+ = 2Pb+2 + 3H2O - log_k 26.2 +Pb2O(OH)2 393 + PbO:Pb(OH)2 + 4 H+ = 2 Pb+2 + 3 H2O + log_k 26.2 -Pb4(OH)6SO4 394 - Pb4(OH)6SO4 + 6H+ = 4Pb+2 + SO4-2 + 6H2O - log_k 21.1 +Pb4(OH)6SO4 394 + Pb4(OH)6SO4 + 6 H+ = 4 Pb+2 + SO4-2 + 6 H2O + log_k 21.1 -SiO2(a) 395 - SiO2 + 2H2O = H4SiO4 - log_k -2.71 +SiO2(a) 395 + SiO2 + 2 H2O = H4SiO4 + log_k -2.71 delta_h 3.34 kcal - -analytical -0.26 0.0 -731.0 0.0 0.0 + -analytical -0.26 0 -731 0 0 -FCO3Apatite 396 - Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316Ca+2 + 0.36Na+ + 0.144Mg+2 + 4.8PO4-3 + 1.2CO3-2 + 2.48F- - log_k -114.4 - delta_h 39.390 kcal +FCO3Apatite 396 + Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316 Ca+2 + 0.36 Na+ + 0.144 Mg+2 + 4.8 PO4-3 + 1.2 CO3-2 + 2.48 F- + log_k -114.4 + delta_h 39.39 kcal -BaF2 398 - BaF2 = Ba+2 + 2F- - log_k -5.760 - delta_h 1.0 kcal +BaF2 398 + BaF2 = Ba+2 + 2 F- + log_k -5.76 + delta_h 1 kcal -SrF2 399 - SrF2 = Sr+2 + 2F- - log_k -8.540 - delta_h 1.250 kcal +SrF2 399 + SrF2 = Sr+2 + 2 F- + log_k -8.54 + delta_h 1.25 kcal -Dolomite 401 - CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2 - log_k -17.09 +Dolomite 401 + CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + log_k -17.09 delta_h -9.436 kcal -Sulfur 402 - S + 2e- = S-2 - log_k -15.026 +Sulfur 402 + S + 2 e- = S-2 + log_k -15.026 delta_h 7.9 kcal -NiCO3 410 - NiCO3 = Ni+2 + CO3-2 - log_k -6.840 - delta_h -9.940 kcal +NiCO3 410 + NiCO3 = Ni+2 + CO3-2 + log_k -6.84 + delta_h -9.94 kcal -Ni(OH)2 411 - Ni(OH)2 + 2H+ = Ni+2 + 2H2O - log_k 10.8 - delta_h 30.450 kcal +Ni(OH)2 411 + Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O + log_k 10.8 + delta_h 30.45 kcal -Ni4(OH)6SO4 412 - Ni4(OH)6SO4 + 6H+ = 4Ni+2 + SO4-2 + 6H2O - log_k 32.0 +Ni4(OH)6SO4 412 + Ni4(OH)6SO4 + 6 H+ = 4 Ni+2 + SO4-2 + 6 H2O + log_k 32 -Bunsenite 413 - NiO + 2H+ = Ni+2 + H2O - log_k 12.450 - delta_h -23.920 kcal +Bunsenite 413 + NiO + 2 H+ = Ni+2 + H2O + log_k 12.45 + delta_h -23.92 kcal -Ni3(PO4)2 414 - Ni3(PO4)2 = 3Ni+2 + 2PO4-3 - log_k -31.3 +Ni3(PO4)2 414 + Ni3(PO4)2 = 3 Ni+2 + 2 PO4-3 + log_k -31.3 -Millerite 415 - NiS + H+ = Ni+2 + HS- - log_k -8.042 +Millerite 415 + NiS + H+ = Ni+2 + HS- + log_k -8.042 delta_h 2.5 kcal -Retgersite 416 - NiSO4:6H2O = Ni+2 + SO4-2 + 6H2O - log_k -2.040 +Retgersite 416 + NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O + log_k -2.04 delta_h 1.1 kcal -Morenosite 417 - NiSO4:7H2O = Ni+2 + SO4-2 + 7H2O - log_k -2.360 - delta_h 2.940 kcal +Morenosite 417 + NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O + log_k -2.36 + delta_h 2.94 kcal -Ni2SiO4 418 - Ni2SiO4 + 4H+ = 2Ni+2 + H4SiO4 - log_k 14.540 - delta_h -33.360 kcal +Ni2SiO4 418 + Ni2SiO4 + 4 H+ = 2 Ni+2 + H4SiO4 + log_k 14.54 + delta_h -33.36 kcal -Fe3(OH)8 419 - Fe3(OH)8 + 8H+ = 2Fe+3 + Fe+2 + 8H2O - log_k 20.222 +Fe3(OH)8 419 + Fe3(OH)8 + 8 H+ = 2 Fe+3 + Fe+2 + 8 H2O + log_k 20.222 -Dioptase 420 - CuSiO3:H2O + 2H+ = Cu+2 + H4SiO4 - log_k 6.5 - delta_h -8.960 kcal +Dioptase 420 + CuSiO3:H2O + 2 H+ = Cu+2 + H4SiO4 + log_k 6.5 + delta_h -8.96 kcal -AgMetal 437 - Ag = Ag+ + e- - log_k -13.510 +AgMetal 437 + Ag = Ag+ + e- + log_k -13.51 delta_h 25.234 kcal -Bromyrite 438 - AgBr = Ag+ + Br- - log_k -12.270 - delta_h 20.170 kcal +Bromyrite 438 + AgBr = Ag+ + Br- + log_k -12.27 + delta_h 20.17 kcal -Cerargyrite 439 - AgCl = Ag+ + Cl- - log_k -9.750 +Cerargyrite 439 + AgCl = Ag+ + Cl- + log_k -9.75 delta_h 15.652 kcal -Ag2CO3 440 - Ag2CO3 = 2Ag+ + CO3-2 - log_k -11.070 - delta_h 9.530 kcal +Ag2CO3 440 + Ag2CO3 = 2 Ag+ + CO3-2 + log_k -11.07 + delta_h 9.53 kcal -AgF:4H2O 441 - AgF:4H2O = Ag+ + F- + 4H2O - log_k 0.550 - delta_h 4.270 kcal +AgF:4H2O 441 + AgF:4H2O = Ag+ + F- + 4 H2O + log_k 0.55 + delta_h 4.27 kcal -Iodyrite 442 - AgI = Ag+ + I- - log_k -16.070 - delta_h 26.820 kcal +Iodyrite 442 + AgI = Ag+ + I- + log_k -16.07 + delta_h 26.82 kcal -Ag2O 443 - Ag2O + 2H+ = 2Ag+ + H2O - log_k 12.580 - delta_h -10.430 kcal +Ag2O 443 + Ag2O + 2 H+ = 2 Ag+ + H2O + log_k 12.58 + delta_h -10.43 kcal -Ag3PO4 444 - Ag3PO4 = 3Ag+ + PO4-3 - log_k -17.550 +Ag3PO4 444 + Ag3PO4 = 3 Ag+ + PO4-3 + log_k -17.55 -Acanthite 445 - Ag2S + H+ = 2Ag+ + HS- - log_k -36.050 +Acanthite 445 + Ag2S + H+ = 2 Ag+ + HS- + log_k -36.05 delta_h 53.3 kcal -Ag2SO4 446 - Ag2SO4 = 2Ag+ + SO4-2 - log_k -4.920 - delta_h 4.250 kcal +Ag2SO4 446 + Ag2SO4 = 2 Ag+ + SO4-2 + log_k -4.92 + delta_h 4.25 kcal -CuBr 459 - CuBr = Cu+ + Br- - log_k -8.210 - delta_h 13.080 kcal +CuBr 459 + CuBr = Cu+ + Br- + log_k -8.21 + delta_h 13.08 kcal -CuI 460 - CuI = Cu+ + I- - log_k -11.890 - delta_h 20.140 kcal +CuI 460 + CuI = Cu+ + I- + log_k -11.89 + delta_h 20.14 kcal -ZnBr2:2H2O 461 - ZnBr2:2H2O = Zn+2 + 2Br- + 2H2O - log_k 5.210 - delta_h -7.510 kcal +ZnBr2:2H2O 461 + ZnBr2:2H2O = Zn+2 + 2 Br- + 2 H2O + log_k 5.21 + delta_h -7.51 kcal -ZnI2 462 - ZnI2 = Zn+2 + 2I- - log_k 7.230 - delta_h -13.440 kcal +ZnI2 462 + ZnI2 = Zn+2 + 2 I- + log_k 7.23 + delta_h -13.44 kcal -CdBr2:4H2O 463 - CdBr2:4H2O = Cd+2 + 2Br- + 4H2O - log_k -2.420 - delta_h 7.230 kcal +CdBr2:4H2O 463 + CdBr2:4H2O = Cd+2 + 2 Br- + 4 H2O + log_k -2.42 + delta_h 7.23 kcal -CdI2 464 - CdI2 = Cd+2 + 2I- - log_k -3.610 - delta_h 4.080 kcal +CdI2 464 + CdI2 = Cd+2 + 2 I- + log_k -3.61 + delta_h 4.08 kcal -PbBr2 465 - PbBr2 = Pb+2 + 2Br- - log_k -5.180 +PbBr2 465 + PbBr2 = Pb+2 + 2 Br- + log_k -5.18 delta_h 8.1 kcal -PbBrF 466 - PbBrF = Pb+2 + Br- + F- - log_k -8.490 +PbBrF 466 + PbBrF = Pb+2 + Br- + F- + log_k -8.49 -PbI2 467 - PbI2 = Pb+2 + 2I- - log_k -8.070 - delta_h 15.160 kcal +PbI2 467 + PbI2 = Pb+2 + 2 I- + log_k -8.07 + delta_h 15.16 kcal -Jurbanite 471 - AlOHSO4 + H+ = Al+3 + SO4-2 + H2O - log_k -3.230 +Jurbanite 471 + AlOHSO4 + H+ = Al+3 + SO4-2 + H2O + log_k -3.23 -Basaluminite 472 - Al4(OH)10SO4 + 10H+ = 4Al+3 + SO4-2 + 10H2O - log_k 22.7 +Basaluminite 472 + Al4(OH)10SO4 + 10 H+ = 4 Al+3 + SO4-2 + 10 H2O + log_k 22.7 -As_native 557 - As + 3H2O = H3AsO3 + 3H+ + 3e- - log_k -12.532 - delta_h 115.131 kJ +As_native 557 + As + 3 H2O = H3AsO3 + 3 H+ + 3 e- + log_k -12.532 + delta_h 115.131 kJ -As2O5(cr) 488 - As2O5 + 3H2O = 2H3AsO4 - log_k 8.228 - delta_h -31.619 kJ +As2O5(cr) 488 + As2O5 + 3 H2O = 2 H3AsO4 + log_k 8.228 + delta_h -31.619 kJ -AlAsO4:2H2O 489 - AlAsO4:2H2O = Al+3 + AsO4-3 + 2H2O - log_k -15.837 +AlAsO4:2H2O 489 + AlAsO4:2H2O = Al+3 + AsO4-3 + 2 H2O + log_k -15.837 -Ca3(AsO4)2:4w 490 - Ca3(AsO4)2:4H2O = 3Ca+2 + 2AsO4-3 + 4H2O - log_k -18.905 +Ca3(AsO4)2:4w 490 + Ca3(AsO4)2:4H2O = 3 Ca+2 + 2 AsO4-3 + 4 H2O + log_k -18.905 -Cu3(AsO4)2:6w 491 - Cu3(AsO4)2:6H2O = 3Cu+2 + 2AsO4-3 + 6H2O - log_k -35.123 +Cu3(AsO4)2:6w 491 + Cu3(AsO4)2:6H2O = 3 Cu+2 + 2 AsO4-3 + 6 H2O + log_k -35.123 -Scorodite 492 - FeAsO4:2H2O = Fe+3 + AsO4-3 + 2H2O - log_k -20.249 +Scorodite 492 + FeAsO4:2H2O = Fe+3 + AsO4-3 + 2 H2O + log_k -20.249 -Mn3(AsO4)2:8H2O 493 - Mn3(AsO4)2:8H2O = 3Mn+2 + 2AsO4-3 + 8H2O - log_k -28.707 +Mn3(AsO4)2:8H2O 493 + Mn3(AsO4)2:8H2O = 3 Mn+2 + 2 AsO4-3 + 8 H2O + log_k -28.707 -Ni3(AsO4)2:8H2O 494 - Ni3(AsO4)2:8H2O = 3Ni+2 + 2AsO4-3 + 8H2O - log_k -25.511 +Ni3(AsO4)2:8H2O 494 + Ni3(AsO4)2:8H2O = 3 Ni+2 + 2 AsO4-3 + 8 H2O + log_k -25.511 -Pb3(AsO4)2 495 - Pb3(AsO4)2 = 3Pb+2 + 2AsO4-3 - log_k -35.403 +Pb3(AsO4)2 495 + Pb3(AsO4)2 = 3 Pb+2 + 2 AsO4-3 + log_k -35.403 -Zn3(AsO4)2:2.5w 496 - Zn3(AsO4)2:2.5H2O = 3Zn+2 + 2AsO4-3 + 2.5H2O - log_k -27.546 +Zn3(AsO4)2:2.5w 496 + Zn3(AsO4)2:2.5H2O = 3 Zn+2 + 2 AsO4-3 + 2.5 H2O + log_k -27.546 -Arsenolite 497 -# As4O6 + 6H2O = 4H3AsO3 +Arsenolite 497 +# As4O6 + 6H2O = 4H3AsO3 # log_k -2.801 # delta_h 14.330 kcal - As2O3 + 3H2O = 2H3AsO3 - log_k -1.38 - delta_h 30.041 kJ + As2O3 + 3 H2O = 2 H3AsO3 + log_k -1.38 + delta_h 30.041 kJ -Claudetite 498 -# As4O6 + 6H2O = 4H3AsO3 +Claudetite 498 +# As4O6 + 6H2O = 4H3AsO3 # log_k -3.065 # delta_h 13.290 kcal - As2O3 + 3H2O = 2H3AsO3 - log_k -1.34 - delta_h 28.443 kJ + As2O3 + 3 H2O = 2 H3AsO3 + log_k -1.34 + delta_h 28.443 kJ -AsI3 499 - AsI3 + 3H2O = H3AsO3 + 3I- + 3H+ - log_k 4.155 +AsI3 499 + AsI3 + 3 H2O = H3AsO3 + 3 I- + 3 H+ + log_k 4.155 delta_h 1.875 kcal -Orpiment 500 - As2S3 + 6H2O = 2H3AsO3 + 3HS- + 3H+ +Orpiment 500 + As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+ # log_k -60.971 # delta_h 82.890 kcal - log_k -46.3 - delta_h 263.1 kJ + log_k -46.3 + delta_h 263.1 kJ -As2S3(am) 132 - As2S3 + 6H2O = 2H3AsO3 + 3HS- + 3H+ - log_k -44.9 - delta_h 244.2 kJ +As2S3(am) 132 + As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+ + log_k -44.9 + delta_h 244.2 kJ -Realgar 501 - AsS + 3H2O = H3AsO3 + HS- + 2H+ + e- +Realgar 501 + AsS + 3 H2O = H3AsO3 + HS- + 2 H+ + e- # log_k -19.747 # delta_h 30.545 kcal - log_k -19.944 - delta_h 129.2625 kJ + log_k -19.944 + delta_h 129.2625 kJ -BlaubleiI 533 - Cu0.9Cu0.2S + H+ = 0.9Cu+2 + 0.2Cu+ + HS- - log_k -24.162 +BlaubleiI 533 + Cu0.9Cu0.2S + H+ = 0.9 Cu+2 + 0.2 Cu+ + HS- + log_k -24.162 -BlaubleiII 534 - Cu0.6Cu0.8S + H+ = 0.6Cu+2 + 0.8Cu+ + HS- - log_k -27.279 +BlaubleiII 534 + Cu0.6Cu0.8S + H+ = 0.6 Cu+2 + 0.8 Cu+ + HS- + log_k -27.279 -Anilite 535 - Cu0.25Cu1.5S + H+ = 0.25Cu+2 + 1.5Cu+ + HS- - log_k -31.878 +Anilite 535 + Cu0.25Cu1.5S + H+ = 0.25 Cu+2 + 1.5 Cu+ + HS- + log_k -31.878 delta_h 43.535 kcal -Djurleite 536 - Cu0.066Cu1.868S + H+ = 0.066Cu+2 + 1.868Cu+ + HS- - log_k -33.920 +Djurleite 536 + Cu0.066Cu1.868S + H+ = 0.066 Cu+2 + 1.868 Cu+ + HS- + log_k -33.92 delta_h 47.881 kcal -Portlandite 539 - Ca(OH)2 + 2H+ = Ca+2 + 2H2O - log_k 22.8 - delta_h -31.0 kcal +Portlandite 539 + Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O + log_k 22.8 + delta_h -31 kcal -Ba3(AsO4)2 541 - Ba3(AsO4)2 = 3Ba+2 + 2AsO4-3 - log_k -50.110 +Ba3(AsO4)2 541 + Ba3(AsO4)2 = 3 Ba+2 + 2 AsO4-3 + log_k -50.11 delta_h 9.5 kcal -Se(s) 550 - Se + H+ + 2e- = HSe- - log_k -17.322 +Se(s) 550 + Se + H+ + 2 e- = HSe- + log_k -17.322 #SemetalSe4 551 -# Se + 3H2O = SeO3-2 + 6H+ + 4e- +# Se + 3H2O = SeO3-2 + 6H+ + 4e- # log_k -59.836 -FeSe2 552 - FeSe2 + 2H+ + 2e- = Fe+2 + 2HSe- - log_k -18.580 +FeSe2 552 + FeSe2 + 2 H+ + 2 e- = Fe+2 + 2 HSe- + log_k -18.58 -SeO2 553 - SeO2 + H2O = SeO3-2 + 2H+ - log_k -8.380 +SeO2 553 + SeO2 + H2O = SeO3-2 + 2 H+ + log_k -8.38 -CaSeO3 554 - CaSeO3 = Ca+2 + SeO3-2 - log_k -5.6 +CaSeO3 554 + CaSeO3 = Ca+2 + SeO3-2 + log_k -5.6 -BaSeO3 555 - BaSeO3 = Ba+2 + SeO3-2 - log_k -6.390 +BaSeO3 555 + BaSeO3 = Ba+2 + SeO3-2 + log_k -6.39 -Fe2(SeO3)3 556 - Fe2(SeO3)3 = 2Fe+3 + 3SeO3-2 - log_k -35.430 +Fe2(SeO3)3 556 + Fe2(SeO3)3 = 2 Fe+3 + 3 SeO3-2 + log_k -35.43 -Rhodochrosite 564 - MnCO3 = Mn+2 + CO3-2 - log_k -11.13 +Rhodochrosite 564 + MnCO3 = Mn+2 + CO3-2 + log_k -11.13 delta_h -1.43 kcal -Na4UO2(CO3)3 571 - Na4UO2(CO3)3 = 4Na+ + UO2+2 + 3CO3-2 - log_k -16.290 +Na4UO2(CO3)3 571 + Na4UO2(CO3)3 = 4 Na+ + UO2+2 + 3 CO3-2 + log_k -16.29 -Uraninite(c) 573 - UO2 + 4H+ = U+4 + 2H2O - log_k -4.8 - delta_h -18.610 kcal +Uraninite(c) 573 + UO2 + 4 H+ = U+4 + 2 H2O + log_k -4.8 + delta_h -18.61 kcal -UO2(a) 574 - UO2 + 4H+ = U+4 + 2H2O - log_k 0.1 +UO2(a) 574 + UO2 + 4 H+ = U+4 + 2 H2O + log_k 0.1 -U4O9(c) 575 - U4O9 + 18H+ + 2e- = 4U+4 + 9H2O - log_k -3.384 +U4O9(c) 575 + U4O9 + 18 H+ + 2 e- = 4 U+4 + 9 H2O + log_k -3.384 delta_h -101.235 kcal -U3O8(c) 576 - U3O8 + 16H+ + 4e- = 3U+4 + 8H2O - log_k 20.530 - delta_h -116.0 kcal +U3O8(c) 576 + U3O8 + 16 H+ + 4 e- = 3 U+4 + 8 H2O + log_k 20.53 + delta_h -116 kcal -Coffinite 577 - USiO4 + 4H+ = U+4 + H4SiO4 - log_k -7.670 +Coffinite 577 + USiO4 + 4 H+ = U+4 + H4SiO4 + log_k -7.67 delta_h -11.6 kcal -UF4(c) 584 - UF4 = U+4 + 4F- - log_k -18.606 +UF4(c) 584 + UF4 = U+4 + 4 F- + log_k -18.606 delta_h -18.9 kcal -UF4:2.5H2O 585 - UF4:2.5H2O = U+4 + 4F- + 2.5H2O - log_k -27.570 +UF4:2.5H2O 585 + UF4:2.5H2O = U+4 + 4 F- + 2.5 H2O + log_k -27.57 delta_h -0.588 kcal -U(OH)2SO4 591 - U(OH)2SO4 + 2H+ = U+4 + SO4-2 + 2H2O - log_k -3.2 +U(OH)2SO4 591 + U(OH)2SO4 + 2 H+ = U+4 + SO4-2 + 2 H2O + log_k -3.2 -UO2HPO4:4H2O 592 - UO2HPO4:4H2O = UO2+2 + HPO4-2 + 4H2O - log_k -11.850 +UO2HPO4:4H2O 592 + UO2HPO4:4H2O = UO2+2 + HPO4-2 + 4 H2O + log_k -11.85 -U(HPO4)2:4H2O 593 - U(HPO4)2:4H2O = U+4 + 2PO4-3 + 2H+ + 4H2O - log_k -55.3 - delta_h 3.840 kcal +U(HPO4)2:4H2O 593 + U(HPO4)2:4H2O = U+4 + 2 PO4-3 + 2 H+ + 4 H2O + log_k -55.3 + delta_h 3.84 kcal -Ningyoite 594 - CaU(PO4)2:2H2O = U+4 + Ca+2 + 2PO4-3 + 2H2O - log_k -53.906 - delta_h -2.270 kcal +Ningyoite 594 + CaU(PO4)2:2H2O = U+4 + Ca+2 + 2 PO4-3 + 2 H2O + log_k -53.906 + delta_h -2.27 kcal -UO3(gamma) 599 - UO3 + 2H+ = UO2+2 + H2O - log_k 7.719 +UO3(gamma) 599 + UO3 + 2 H+ = UO2+2 + H2O + log_k 7.719 delta_h -19.315 kcal -Gummite 600 - UO3 + 2H+ = UO2+2 + H2O - log_k 10.403 +Gummite 600 + UO3 + 2 H+ = UO2+2 + H2O + log_k 10.403 delta_h -23.015 kcal -B-UO2(OH)2 601 - UO2(OH)2 + 2H+ = UO2+2 + 2H2O - log_k 5.544 - delta_h -13.730 kcal +B-UO2(OH)2 601 + UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O + log_k 5.544 + delta_h -13.73 kcal -Schoepite 602 - UO2(OH)2:H2O + 2H+ = UO2+2 + 3H2O - log_k 5.404 +Schoepite 602 + UO2(OH)2:H2O + 2 H+ = UO2+2 + 3 H2O + log_k 5.404 delta_h -12.045 kcal -Rutherfordine 606 - UO2CO3 = UO2+2 + CO3-2 - log_k -14.450 - delta_h -1.440 kcal +Rutherfordine 606 + UO2CO3 = UO2+2 + CO3-2 + log_k -14.45 + delta_h -1.44 kcal -(UO2)3(PO4)2:4w 619 - (UO2)3(PO4)2:4H2O = 3UO2+2 + 2PO4-3 + 4H2O - log_k -37.4 +(UO2)3(PO4)2:4w 619 + (UO2)3(PO4)2:4H2O = 3 UO2+2 + 2 PO4-3 + 4 H2O + log_k -37.4 delta_h 41.5 kcal -H-Autunite 620 - H2(UO2)2(PO4)2 = 2H+ + 2UO2+2 + 2PO4-3 - log_k -47.931 +H-Autunite 620 + H2(UO2)2(PO4)2 = 2 H+ + 2 UO2+2 + 2 PO4-3 + log_k -47.931 delta_h -3.6 kcal -Na-Autunite 621 - Na2(UO2)2(PO4)2 = 2Na+ + 2UO2+2 + 2PO4-3 - log_k -47.409 - delta_h -0.460 kcal +Na-Autunite 621 + Na2(UO2)2(PO4)2 = 2 Na+ + 2 UO2+2 + 2 PO4-3 + log_k -47.409 + delta_h -0.46 kcal -K-Autunite 622 - K2(UO2)2(PO4)2 = 2K+ + 2UO2+2 + 2PO4-3 - log_k -48.244 - delta_h 5.860 kcal +K-Autunite 622 + K2(UO2)2(PO4)2 = 2 K+ + 2 UO2+2 + 2 PO4-3 + log_k -48.244 + delta_h 5.86 kcal -Uramphite 623 - (NH4)2(UO2)2(PO4)2 = 2NH4+ + 2UO2+2 + 2PO4-3 - log_k -51.749 +Uramphite 623 + (NH4)2(UO2)2(PO4)2 = 2 NH4+ + 2 UO2+2 + 2 PO4-3 + log_k -51.749 delta_h 9.7 kcal -Saleeite 624 - Mg(UO2)2(PO4)2 = Mg+2 + 2UO2+2 + 2PO4-3 - log_k -43.646 - delta_h -20.180 kcal +Saleeite 624 + Mg(UO2)2(PO4)2 = Mg+2 + 2 UO2+2 + 2 PO4-3 + log_k -43.646 + delta_h -20.18 kcal -Autunite 625 - Ca(UO2)2(PO4)2 = Ca+2 + 2UO2+2 + 2PO4-3 - log_k -43.927 - delta_h -14.340 kcal +Autunite 625 + Ca(UO2)2(PO4)2 = Ca+2 + 2 UO2+2 + 2 PO4-3 + log_k -43.927 + delta_h -14.34 kcal -Sr-Autunite 626 - Sr(UO2)2(PO4)2 = Sr+2 + 2UO2+2 + 2PO4-3 - log_k -44.457 - delta_h -13.050 kcal +Sr-Autunite 626 + Sr(UO2)2(PO4)2 = Sr+2 + 2 UO2+2 + 2 PO4-3 + log_k -44.457 + delta_h -13.05 kcal -Uranocircite 627 - Ba(UO2)2(PO4)2 = Ba+2 + 2UO2+2 + 2PO4-3 - log_k -44.631 +Uranocircite 627 + Ba(UO2)2(PO4)2 = Ba+2 + 2 UO2+2 + 2 PO4-3 + log_k -44.631 delta_h -10.1 kcal -Bassetite 628 - Fe(UO2)2(PO4)2 = Fe+2 + 2UO2+2 + 2PO4-3 - log_k -44.485 +Bassetite 628 + Fe(UO2)2(PO4)2 = Fe+2 + 2 UO2+2 + 2 PO4-3 + log_k -44.485 delta_h -19.9 kcal -Torbernite 629 - Cu(UO2)2(PO4)2 = Cu+2 + 2UO2+2 + 2PO4-3 - log_k -45.279 +Torbernite 629 + Cu(UO2)2(PO4)2 = Cu+2 + 2 UO2+2 + 2 PO4-3 + log_k -45.279 delta_h -15.9 kcal -Przhevalskite 630 - Pb(UO2)2(PO4)2 = Pb+2 + 2UO2+2 + 2PO4-3 - log_k -44.365 - delta_h -11.0 kcal +Przhevalskite 630 + Pb(UO2)2(PO4)2 = Pb+2 + 2 UO2+2 + 2 PO4-3 + log_k -44.365 + delta_h -11 kcal -Uranophane 632 - Ca(UO2)2(SiO3OH)2 + 6H+ = Ca+2 + 2UO2+2 + 2H4SiO4 - log_k 17.489 +Uranophane 632 + Ca(UO2)2(SiO3OH)2 + 6 H+ = Ca+2 + 2 UO2+2 + 2 H4SiO4 + log_k 17.489 -CO2(g) - CO2 = CO2 - log_k -1.468 +CO2(g) + CO2 = CO2 + log_k -1.468 delta_h -4.776 kcal - -analytical 108.3865 0.01985076 -6919.53 -40.45154 669365.0 + -analytical 108.3865 0.01985076 -6919.53 -40.45154 669365 O2(g) - O2 = O2 + O2 = O2 # log_k -2.960 # delta_h -1.844 kcal # log K from llnl.dat Aug 23, 2005 - log_k -2.8983 - -analytic -7.5001e+000 7.8981e-003 0.0000e+000 0.0000e+000 2.0027e+005 + log_k -2.8983 + -analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5 H2(g) - H2 = H2 - log_k -3.150 + H2 = H2 + log_k -3.15 delta_h -1.759 kcal N2(g) - N2 = N2 - log_k -3.260 + N2 = N2 + log_k -3.26 delta_h -1.358 kcal H2S(g) - H2S = H2S - log_k -0.997 - delta_h -4.570 kcal + H2S = H2S + log_k -0.997 + delta_h -4.57 kcal CH4(g) - CH4 = CH4 - log_k -2.860 + CH4 = CH4 + log_k -2.86 delta_h -3.373 kcal NH3(g) - NH3 = NH3 - log_k 1.770 - delta_h -8.170 kcal + NH3 = NH3 + log_k 1.77 + delta_h -8.17 kcal EXCHANGE_MASTER_SPECIES - X X- + X X- EXCHANGE_SPECIES X- = X- - log_k 0.0 + log_k 0 Na+ + X- = NaX - log_k 0.0 + log_k 0 K+ + X- = KX - log_k 0.7 + log_k 0.7 Li+ + X- = LiX - log_k -0.08 + log_k -0.08 H+ + X- = HX - log_k 1.0 + log_k 1 NH4+ + X- = NH4X - log_k 0.6 + log_k 0.6 - Ca+2 + 2X- = CaX2 - log_k 0.8 + Ca+2 + 2 X- = CaX2 + log_k 0.8 - Mg+2 + 2X- = MgX2 - log_k 0.6 + Mg+2 + 2 X- = MgX2 + log_k 0.6 - Sr+2 + 2X- = SrX2 - log_k 0.91 + Sr+2 + 2 X- = SrX2 + log_k 0.91 - Ba+2 + 2X- = BaX2 - log_k 0.91 + Ba+2 + 2 X- = BaX2 + log_k 0.91 - Mn+2 + 2X- = MnX2 - log_k 0.52 + Mn+2 + 2 X- = MnX2 + log_k 0.52 - Fe+2 + 2X- = FeX2 - log_k 0.44 + Fe+2 + 2 X- = FeX2 + log_k 0.44 - Cu+2 + 2X- = CuX2 - log_k 0.6 + Cu+2 + 2 X- = CuX2 + log_k 0.6 - Zn+2 + 2X- = ZnX2 - log_k 0.8 + Zn+2 + 2 X- = ZnX2 + log_k 0.8 - Cd+2 + 2X- = CdX2 - log_k 0.8 + Cd+2 + 2 X- = CdX2 + log_k 0.8 - Pb+2 + 2X- = PbX2 - log_k 1.05 + Pb+2 + 2 X- = PbX2 + log_k 1.05 - Al+3 + 3X- = AlX3 - log_k 0.67 + Al+3 + 3 X- = AlX3 + log_k 0.67 SURFACE_MASTER_SPECIES - Hfo_s Hfo_sOH - Hfo_w Hfo_wOH + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH SURFACE_SPECIES -# All surface data from +# All surface data from # Dzombak and Morel, 1990 # # # Acid-base data from table 5.7 # -# strong binding site--Hfo_s, +# strong binding site--Hfo_s, Hfo_sOH = Hfo_sOH - log_k 0.0 + log_k 0 - Hfo_sOH + H+ = Hfo_sOH2+ - log_k 7.29 # = pKa1,int + Hfo_sOH + H+ = Hfo_sOH2+ + log_k 7.29 # = pKa1,int Hfo_sOH = Hfo_sO- + H+ - log_k -8.93 # = -pKa2,int + log_k -8.93 # = -pKa2,int # weak binding site--Hfo_w Hfo_wOH = Hfo_wOH - log_k 0.0 + log_k 0 - Hfo_wOH + H+ = Hfo_wOH2+ - log_k 7.29 # = pKa1,int + Hfo_wOH + H+ = Hfo_wOH2+ + log_k 7.29 # = pKa1,int Hfo_wOH = Hfo_wO- + H+ - log_k -8.93 # = -pKa2,int + log_k -8.93 # = -pKa2,int ############################################### # CATIONS # @@ -3552,64 +3556,64 @@ SURFACE_SPECIES # # Calcium Hfo_sOH + Ca+2 = Hfo_sOHCa+2 - log_k 4.97 + log_k 4.97 Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ log_k -5.85 # Strontium Hfo_sOH + Sr+2 = Hfo_sOHSr+2 - log_k 5.01 + log_k 5.01 Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ log_k -6.58 - Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+ - log_k -17.60 + Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2 H+ + log_k -17.6 # Barium Hfo_sOH + Ba+2 = Hfo_sOHBa+2 - log_k 5.46 + log_k 5.46 Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ - log_k -7.2 # table 10.5 + log_k -7.2 # table 10.5 # # Cations from table 10.2 # # Silver Hfo_sOH + Ag+ = Hfo_sOAg + H+ - log_k -1.72 + log_k -1.72 Hfo_wOH + Ag+ = Hfo_wOAg + H+ - log_k -5.3 # table 10.5 + log_k -5.3 # table 10.5 # Nickel Hfo_sOH + Ni+2 = Hfo_sONi+ + H+ - log_k 0.37 + log_k 0.37 Hfo_wOH + Ni+2 = Hfo_wONi+ + H+ - log_k -2.5 # table 10.5 + log_k -2.5 # table 10.5 # Cadmium Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ - log_k 0.47 + log_k 0.47 Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ - log_k -2.91 + log_k -2.91 # Zinc Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ - log_k 0.99 + log_k 0.99 Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ - log_k -1.99 + log_k -1.99 # Copper Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ - log_k 2.89 + log_k 2.89 Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ - log_k 0.6 # table 10.5 + log_k 0.6 # table 10.5 # Lead Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ - log_k 4.65 + log_k 4.65 Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ - log_k 0.3 # table 10.5 + log_k 0.3 # table 10.5 # # Derived constants table 10.5 # @@ -3619,17 +3623,17 @@ SURFACE_SPECIES # Manganese Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ - log_k -0.4 # table 10.5 + log_k -0.4 # table 10.5 Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ - log_k -3.5 # table 10.5 + log_k -3.5 # table 10.5 # Uranyl Hfo_sOH + UO2+2 = Hfo_sOUO2+ + H+ - log_k 5.2 # table 10.5 + log_k 5.2 # table 10.5 Hfo_wOH + UO2+2 = Hfo_wOUO2+ + H+ - log_k 2.8 # table 10.5 + log_k 2.8 # table 10.5 # Iron # Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ @@ -3641,83 +3645,83 @@ SURFACE_SPECIES # Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, subm. Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ - log_k -0.95 + log_k -0.95 # Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ log_k -2.98 - Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+ + Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2 H+ log_k -11.55 ############################################### # ANIONS # ############################################### # -# Anions from table 10.6 +# Anions from table 10.6 # # Phosphate - Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O - log_k 31.29 + Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O + log_k 31.29 - Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O - log_k 25.39 + Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O + log_k 25.39 Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O - log_k 17.72 + log_k 17.72 # Arsenate - Hfo_wOH + AsO4-3 + 3H+ = Hfo_wH2AsO4 + H2O - log_k 29.31 + Hfo_wOH + AsO4-3 + 3 H+ = Hfo_wH2AsO4 + H2O + log_k 29.31 - Hfo_wOH + AsO4-3 + 2H+ = Hfo_wHAsO4- + H2O - log_k 23.51 + Hfo_wOH + AsO4-3 + 2 H+ = Hfo_wHAsO4- + H2O + log_k 23.51 Hfo_wOH + AsO4-3 = Hfo_wOHAsO4-3 - log_k 10.58 + log_k 10.58 # # Anions from table 10.7 # # Arsenite Hfo_wOH + H3AsO3 = Hfo_wH2AsO3 + H2O - log_k 5.41 + log_k 5.41 # Borate Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O - log_k 0.62 + log_k 0.62 # # Anions from table 10.8 # # Sulfate Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O - log_k 7.78 + log_k 7.78 Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 - log_k 0.79 + log_k 0.79 # Selenate Hfo_wOH + SeO4-2 + H+ = Hfo_wSeO4- + H2O - log_k 7.73 + log_k 7.73 Hfo_wOH + SeO4-2 = Hfo_wOHSeO4-2 - log_k 0.80 + log_k 0.8 # Selenite Hfo_wOH + SeO3-2 + H+ = Hfo_wSeO3- + H2O - log_k 12.69 + log_k 12.69 Hfo_wOH + SeO3-2 = Hfo_wOHSeO3-2 - log_k 5.17 + log_k 5.17 # # Derived constants table 10.10 # Hfo_wOH + F- + H+ = Hfo_wF + H2O - log_k 8.7 + log_k 8.7 Hfo_wOH + F- = Hfo_wOHF- - log_k 1.6 + log_k 1.6 # # Carbonate: Van Geen et al., 1994 reoptimized for HFO # 0.15 g HFO/L has 0.344 mM sites == 2 g of Van Geen's Goethite/L # # Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O # log_k 12.56 -# +# # Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O # log_k 20.62 @@ -3727,7 +3731,7 @@ RATES #K-feldspar ########### # -# Sverdrup, H.U., 1990, The kinetics of base cation release due to +# Sverdrup, H.U., 1990, The kinetics of base cation release due to # chemical weathering: Lund University Press, Lund, 246 p. # # Example of KINETICS data block for K-feldspar rate: @@ -3742,28 +3746,28 @@ K-feldspar 1 rem specific rate from Sverdrup, 1990, in kmol/m2/s 2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw) 3 rem parm(2) = corrects for field rate relative to lab rate - 4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298) - - 10 dif_temp = 1/TK - 1/298 - 20 pk_H = 12.5 + 3134 * dif_temp - 30 pk_w = 15.3 + 1838 * dif_temp - 40 pk_OH = 14.2 + 3134 * dif_temp - 50 pk_CO2 = 14.6 + 1677 * dif_temp + 4 rem temp corr: from p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298) + + 10 dif_temp = 1/TK - 1/298 + 20 pk_H = 12.5 + 3134 * dif_temp + 30 pk_w = 15.3 + 1838 * dif_temp + 40 pk_OH = 14.2 + 3134 * dif_temp + 50 pk_CO2 = 14.6 + 1677 * dif_temp #60 pk_org = 13.9 + 1254 * dif_temp # rate increase with DOC - 70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3 - 71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 + 70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3 + 71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 #72 rate = rate + 10^-pk_org * TOT("Doc")^0.4 - 80 moles = parm(1) * parm(2) * rate * (1 - SR("K-feldspar")) * time + 80 moles = parm(1) * parm(2) * rate * (1 - SR("K-feldspar")) * time 81 rem decrease rate on precipitation - 90 if SR("K-feldspar") > 1 then moles = moles * 0.1 - 100 save moles + 90 if SR("K-feldspar") > 1 then moles = moles * 0.1 + 100 save moles -end ########### #Albite ########### # -# Sverdrup, H.U., 1990, The kinetics of base cation release due to +# Sverdrup, H.U., 1990, The kinetics of base cation release due to # chemical weathering: Lund University Press, Lund, 246 p. # # Example of KINETICS data block for Albite rate: @@ -3777,70 +3781,70 @@ Albite 1 rem specific rate from Sverdrup, 1990, in kmol/m2/s 2 rem parm(1) = 10 * (A/V, 1/dm) (recalc's sp. rate to mol/kgw) 3 rem parm(2) = corrects for field rate relative to lab rate - 4 rem temp corr: from p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298) - - 10 dif_temp = 1/TK - 1/298 - 20 pk_H = 12.5 + 3359 * dif_temp - 30 pk_w = 14.8 + 2648 * dif_temp - 40 pk_OH = 13.7 + 3359 * dif_temp + 4 rem temp corr: from p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/298) + + 10 dif_temp = 1/TK - 1/298 + 20 pk_H = 12.5 + 3359 * dif_temp + 30 pk_w = 14.8 + 2648 * dif_temp + 40 pk_OH = 13.7 + 3359 * dif_temp #41 rem ^12.9 in Sverdrup, but larger than for oligoclase... - 50 pk_CO2 = 14.0 + 1677 * dif_temp + 50 pk_CO2 = 14 + 1677 * dif_temp #60 pk_org = 12.5 + 1254 * dif_temp # ...rate increase for DOC - 70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3 - 71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 + 70 rate = 10^-pk_H * ACT("H+")^0.5 + 10^-pk_w + 10^-pk_OH * ACT("OH-")^0.3 + 71 rate = rate + 10^-pk_CO2 * (10^SI("CO2(g)"))^0.6 #72 rate = rate + 10^-pk_org * TOT("Doc")^0.4 - 80 moles = parm(1) * parm(2) * rate * (1 - SR("Albite")) * time + 80 moles = parm(1) * parm(2) * rate * (1 - SR("Albite")) * time 81 rem decrease rate on precipitation - 90 if SR("Albite") > 1 then moles = moles * 0.1 - 100 save moles + 90 if SR("Albite") > 1 then moles = moles * 0.1 + 100 save moles -end ######## #Calcite ######## # -# Plummer, L.N., Wigley, T.M.L., and Parkhurst, D.L., 1978, +# Plummer, L.N., Wigley, T.M.L., and Parkhurst, D.L., 1978, # American Journal of Science, v. 278, p. 179-216. # # Example of KINETICS data block for calcite rate: # # KINETICS 1 -# Calcite +# Calcite # -tol 1e-8 # -m0 3.e-3 # -m 3.e-3 # -parms 5.0 0.6 Calcite -start - 1 REM Modified from Plummer and others, 1978 - 2 REM M = current moles of calcite - 3 REM M0 = initial moles of calcite - 4 REM parm(1) = Area/Volume, cm^2/L (or cm^2 per cell) - 5 REM parm(2) = exponent for M/M0 for surface area correction - 10 REM rate = 0 if no calcite and undersaturated - 20 si_cc = SI("Calcite") - 30 if (M <= 0 and si_cc < 0) then goto 300 - 40 k1 = 10^(0.198 - 444.0 / TK ) - 50 k2 = 10^(2.84 - 2177.0 / TK ) - 60 if TC <= 25 then k3 = 10^(-5.86 - 317.0 / TK ) - 70 if TC > 25 then k3 = 10^(-1.1 - 1737.0 / TK ) - 80 REM surface area calculation - 90 t = 1 - 100 if M0 > 0 then t = M/M0 - 110 if t = 0 then t = 1 - 120 area = PARM(1) * (t)^PARM(2) - 130 rf = k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O") + 1 REM Modified from Plummer and others, 1978 + 2 REM M = current moles of calcite + 3 REM M0 = initial moles of calcite + 4 REM parm(1) = Area/Volume, cm^2/L (or cm^2 per cell) + 5 REM parm(2) = exponent for M/M0 for surface area correction + 10 REM rate = 0 if no calcite and undersaturated + 20 si_cc = SI("Calcite") + 30 if (M <= 0 and si_cc < 0) then goto 300 + 40 k1 = 10^(0.198 - 444 / TK ) + 50 k2 = 10^(2.84 - 2177 / TK ) + 60 if TC <= 25 then k3 = 10^(-5.86 - 317 / TK ) + 70 if TC > 25 then k3 = 10^(-1.1 - 1737 / TK ) + 80 REM surface area calculation + 90 t = 1 + 100 if M0 > 0 then t = M/M0 + 110 if t = 0 then t = 1 + 120 area = PARM(1) * (t)^PARM(2) + 130 rf = k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O") 140 REM 1e-3 converts mmol to mol - 150 rate = area * 1e-3 * rf * (1 - 10^(2/3*si_cc)) - 160 moles = rate * TIME + 150 rate = area * 1e-3 * rf * (1 - 10^(2/3*si_cc)) + 160 moles = rate * TIME 170 REM do not dissolve more calcite than present - 180 if (moles > M) then moles = M - 190 if (moles >= 0) then goto 300 + 180 if (moles > M) then moles = M + 190 if (moles >= 0) then goto 300 200 REM do not precipitate more Ca or C(4) than present - 210 temp = TOT("Ca") - 220 mc = TOT("C(4)") - 230 if mc < temp then temp = mc - 240 if -moles > temp then moles = -temp + 210 temp = TOT("Ca") + 220 mc = TOT("C(4)") + 230 if mc < temp then temp = mc + 240 if -moles > temp then moles = -temp 300 SAVE moles -end @@ -3848,26 +3852,26 @@ Calcite #Pyrite ####### # -# Williamson, M.A. and Rimstidt, J.D., 1994, +# Williamson, M.A. and Rimstidt, J.D., 1994, # Geochimica et Cosmochimica Acta, v. 58, p. 5443-5454. # # Example of KINETICS data block for pyrite rate: # KINETICS 1 -# Pyrite +# Pyrite # -tol 1e-8 # -m0 5.e-4 # -m 5.e-4 -# -parms 2.0 0.67 .5 -0.11 +# -parms 2.0 0.67 .5 -0.11 Pyrite -start - 1 rem Williamson and Rimstidt, 1994 - 2 rem parm(1) = log10(A/V, 1/dm) parm(2) = exp for (m/m0) - 3 rem parm(3) = exp for O2 parm(4) = exp for H+ - + 1 rem Williamson and Rimstidt, 1994 + 2 rem parm(1) = log10(A/V, 1/dm) parm(2) = exp for (m/m0) + 3 rem parm(3) = exp for O2 parm(4) = exp for H+ + 10 if (m <= 0) then goto 200 20 if (si("Pyrite") >= 0) then goto 200 - 25 rate = -10.19 + parm(1) + parm(3)*lm("O2") + parm(4)*lm("H+") + parm(2)*log10(m/m0) - 30 moles = 10^rate * time + 25 rate = -10.19 + parm(1) + parm(3)*lm("O2") + parm(4)*lm("H+") + parm(2)*log10(m/m0) + 30 moles = 10^rate * time 40 if (moles > m) then moles = m 200 save moles -end @@ -3885,16 +3889,16 @@ Pyrite # -m 5e-3 Organic_C -start - 1 rem Additive Monod kinetics - 2 rem Electron acceptors: O2, NO3, and SO4 + 1 rem Additive Monod kinetics + 2 rem Electron acceptors: O2, NO3, and SO4 10 if (m <= 0) then goto 200 - 20 mO2 = mol("O2") - 30 mNO3 = tot("N(5)") - 40 mSO4 = tot("S(6)") - 50 rate = 1.57e-9*mO2/(2.94e-4 + mO2) + 1.67e-11*mNO3/(1.55e-4 + mNO3) - 60 rate = rate + 1.e-13*mSO4/(1.e-4 + mSO4) - 70 moles = rate * m * (m/m0) * time + 20 mO2 = mol("O2") + 30 mNO3 = tot("N(5)") + 40 mSO4 = tot("S(6)") + 50 rate = 1.57e-9*mO2/(2.94e-4 + mO2) + 1.67e-11*mNO3/(1.55e-4 + mNO3) + 60 rate = rate + 1.e-13*mSO4/(1.e-4 + mSO4) + 70 moles = rate * m * (m/m0) * time 80 if (moles > m) then moles = m 200 save moles -end @@ -3913,222 +3917,222 @@ Organic_C # -m 0.1 Pyrolusite -start - 5 if (m <= 0.0) then goto 200 - 7 sr_pl = sr("Pyrolusite") - 9 if abs(1 - sr_pl) < 0.1 then goto 200 - 10 if (sr_pl > 1.0) then goto 100 + 5 if (m <= 0.0) then goto 200 + 7 sr_pl = sr("Pyrolusite") + 9 if abs(1 - sr_pl) < 0.1 then goto 200 + 10 if (sr_pl > 1.0) then goto 100 #20 rem initially 1 mol Fe+2 = 0.5 mol pyrolusite. k*A/V = 1/time (3 cells) #22 rem time (3 cells) = 1.432e4. 1/time = 6.98e-5 - 30 Fe_t = tot("Fe(2)") - 32 if Fe_t < 1.e-8 then goto 200 - 40 moles = 6.98e-5 * Fe_t * (m/m0)^0.67 * time * (1 - sr_pl) - 50 if moles > Fe_t / 2 then moles = Fe_t / 2 - 70 if moles > m then moles = m - 90 goto 200 - 100 Mn_t = tot("Mn") - 110 moles = 2e-3 * 6.98e-5 * (1-sr_pl) * time - 120 if moles <= -Mn_t then moles = -Mn_t - 200 save moles + 30 Fe_t = tot("Fe(2)") + 32 if Fe_t < 1e-8 then goto 200 + 40 moles = 6.98e-5 * Fe_t * (m/m0)^0.67 * time * (1 - sr_pl) + 50 if moles > Fe_t / 2 then moles = Fe_t / 2 + 70 if moles > m then moles = m + 90 goto 200 + 100 Mn_t = tot("Mn") + 110 moles = 2e-3 * 6.98e-5 * (1-sr_pl) * time + 120 if moles <= -Mn_t then moles = -Mn_t + 200 save moles -end SURFACE_MASTER_SPECIES # Monodentate 60% - H_a H_aH; H_b H_bH; H_c H_cH; H_d H_dH - H_e H_eH; H_f H_fH; H_g H_gH; H_h H_hH + H_a H_aH; H_b H_bH; H_c H_cH; H_d H_dH + H_e H_eH; H_f H_fH; H_g H_gH; H_h H_hH # Diprotic 40% H_ab H_abH2; H_ad H_adH2; H_af H_afH2; H_ah H_ahH2 H_bc H_bcH2; H_be H_beH2; H_bg H_bgH2; H_cd H_cdH2 H_cf H_cfH2; H_ch H_chH2; H_de H_deH2; H_dg H_dgH2 SURFACE_SPECIES - H_aH = H_aH; log_k 0; H_bH = H_bH; log_k 0; H_cH = H_cH; log_k 0; H_dH = H_dH; log_k 0; - H_eH = H_eH; log_k 0; H_fH = H_fH; log_k 0; H_gH = H_gH; log_k 0; H_hH = H_hH; log_k 0; + H_aH = H_aH; log_k 0; H_bH = H_bH; log_k 0; H_cH = H_cH; log_k 0; H_dH = H_dH; log_k 0 + H_eH = H_eH; log_k 0; H_fH = H_fH; log_k 0; H_gH = H_gH; log_k 0; H_hH = H_hH; log_k 0 - H_abH2 = H_abH2; log_k 0; H_adH2 = H_adH2; log_k 0; H_afH2 = H_afH2; log_k 0; - H_ahH2 = H_ahH2; log_k 0; H_bcH2 = H_bcH2; log_k 0; H_beH2 = H_beH2; log_k 0; - H_bgH2 = H_bgH2; log_k 0; H_cdH2 = H_cdH2; log_k 0; H_cfH2 = H_cfH2; log_k 0; - H_chH2 = H_chH2; log_k 0; H_deH2 = H_deH2; log_k 0; H_dgH2 = H_dgH2; log_k 0; + H_abH2 = H_abH2; log_k 0; H_adH2 = H_adH2; log_k 0; H_afH2 = H_afH2; log_k 0 + H_ahH2 = H_ahH2; log_k 0; H_bcH2 = H_bcH2; log_k 0; H_beH2 = H_beH2; log_k 0 + H_bgH2 = H_bgH2; log_k 0; H_cdH2 = H_cdH2; log_k 0; H_cfH2 = H_cfH2; log_k 0 + H_chH2 = H_chH2; log_k 0; H_deH2 = H_deH2; log_k 0; H_dgH2 = H_dgH2; log_k 0 # Protons - H_aH = H_a- + H+; log_k -1.59 - H_bH = H_b- + H+; log_k -2.70 - H_cH = H_c- + H+; log_k -3.82 - H_dH = H_d- + H+; log_k -4.93 - - H_eH = H_e- + H+; log_k -6.88 - H_fH = H_f- + H+; log_k -8.72 - H_gH = H_g- + H+; log_k -10.56 - H_hH = H_h- + H+; log_k -12.40 - - H_abH2 = H_abH- + H+; log_k -1.59; H_abH- = H_ab-2 + H+; log_k -2.70 + H_aH = H_a- + H+; log_k -1.59 + H_bH = H_b- + H+; log_k -2.7 + H_cH = H_c- + H+; log_k -3.82 + H_dH = H_d- + H+; log_k -4.93 + + H_eH = H_e- + H+; log_k -6.88 + H_fH = H_f- + H+; log_k -8.72 + H_gH = H_g- + H+; log_k -10.56 + H_hH = H_h- + H+; log_k -12.4 + + H_abH2 = H_abH- + H+; log_k -1.59; H_abH- = H_ab-2 + H+; log_k -2.7 H_adH2 = H_adH- + H+; log_k -1.59; H_adH- = H_ad-2 + H+; log_k -4.93 H_afH2 = H_afH- + H+; log_k -1.59; H_afH- = H_af-2 + H+; log_k -8.72 - H_ahH2 = H_ahH- + H+; log_k -1.59; H_ahH- = H_ah-2 + H+; log_k -12.40 - H_bcH2 = H_bcH- + H+; log_k -2.70; H_bcH- = H_bc-2 + H+; log_k -3.82 - H_beH2 = H_beH- + H+; log_k -2.70; H_beH- = H_be-2 + H+; log_k -6.88 - H_bgH2 = H_bgH- + H+; log_k -2.70; H_bgH- = H_bg-2 + H+; log_k -10.56 + H_ahH2 = H_ahH- + H+; log_k -1.59; H_ahH- = H_ah-2 + H+; log_k -12.4 + H_bcH2 = H_bcH- + H+; log_k -2.7; H_bcH- = H_bc-2 + H+; log_k -3.82 + H_beH2 = H_beH- + H+; log_k -2.7; H_beH- = H_be-2 + H+; log_k -6.88 + H_bgH2 = H_bgH- + H+; log_k -2.7; H_bgH- = H_bg-2 + H+; log_k -10.56 H_cdH2 = H_cdH- + H+; log_k -3.82; H_cdH- = H_cd-2 + H+; log_k -4.93 H_cfH2 = H_cfH- + H+; log_k -3.82; H_cfH- = H_cf-2 + H+; log_k -8.72 - H_chH2 = H_chH- + H+; log_k -3.82; H_chH- = H_ch-2 + H+; log_k -12.40 + H_chH2 = H_chH- + H+; log_k -3.82; H_chH- = H_ch-2 + H+; log_k -12.4 H_deH2 = H_deH- + H+; log_k -4.93; H_deH- = H_de-2 + H+; log_k -6.88 H_dgH2 = H_dgH- + H+; log_k -4.93; H_dgH- = H_dg-2 + H+; log_k -10.56 # Mg From Lofts and Tipping, 2000 - H_aH + Mg+2 = H_aMg+ + H+; log_k -3.30 - H_bH + Mg+2 = H_bMg+ + H+; log_k -3.30 - H_cH + Mg+2 = H_cMg+ + H+; log_k -3.30 - H_dH + Mg+2 = H_dMg+ + H+; log_k -3.30 + H_aH + Mg+2 = H_aMg+ + H+; log_k -3.3 + H_bH + Mg+2 = H_bMg+ + H+; log_k -3.3 + H_cH + Mg+2 = H_cMg+ + H+; log_k -3.3 + H_dH + Mg+2 = H_dMg+ + H+; log_k -3.3 - H_eH + Mg+2 = H_eMg+ + H+; log_k -7.12 - H_fH + Mg+2 = H_fMg+ + H+; log_k -7.12 - H_gH + Mg+2 = H_gMg+ + H+; log_k -7.12 - H_hH + Mg+2 = H_hMg+ + H+; log_k -7.12 + H_eH + Mg+2 = H_eMg+ + H+; log_k -7.12 + H_fH + Mg+2 = H_fMg+ + H+; log_k -7.12 + H_gH + Mg+2 = H_gMg+ + H+; log_k -7.12 + H_hH + Mg+2 = H_hMg+ + H+; log_k -7.12 - H_abH2 + Mg+2 = H_abMg + 2H+; log_k -6.60 - H_adH2 + Mg+2 = H_adMg + 2H+; log_k -6.60 - H_afH2 + Mg+2 = H_afMg + 2H+; log_k -10.42 - H_ahH2 + Mg+2 = H_ahMg + 2H+; log_k -10.42 - H_bcH2 + Mg+2 = H_bcMg + 2H+; log_k -6.60 - H_beH2 + Mg+2 = H_beMg + 2H+; log_k -10.42 - H_bgH2 + Mg+2 = H_bgMg + 2H+; log_k -10.42 - H_cdH2 + Mg+2 = H_cdMg + 2H+; log_k -6.60 - H_cfH2 + Mg+2 = H_cfMg + 2H+; log_k -10.42 - H_chH2 + Mg+2 = H_chMg + 2H+; log_k -10.42 - H_deH2 + Mg+2 = H_deMg + 2H+; log_k -10.42 - H_dgH2 + Mg+2 = H_dgMg + 2H+; log_k -10.42 + H_abH2 + Mg+2 = H_abMg + 2 H+; log_k -6.6 + H_adH2 + Mg+2 = H_adMg + 2 H+; log_k -6.6 + H_afH2 + Mg+2 = H_afMg + 2 H+; log_k -10.42 + H_ahH2 + Mg+2 = H_ahMg + 2 H+; log_k -10.42 + H_bcH2 + Mg+2 = H_bcMg + 2 H+; log_k -6.6 + H_beH2 + Mg+2 = H_beMg + 2 H+; log_k -10.42 + H_bgH2 + Mg+2 = H_bgMg + 2 H+; log_k -10.42 + H_cdH2 + Mg+2 = H_cdMg + 2 H+; log_k -6.6 + H_cfH2 + Mg+2 = H_cfMg + 2 H+; log_k -10.42 + H_chH2 + Mg+2 = H_chMg + 2 H+; log_k -10.42 + H_deH2 + Mg+2 = H_deMg + 2 H+; log_k -10.42 + H_dgH2 + Mg+2 = H_dgMg + 2 H+; log_k -10.42 # Calcium, Lofts and Tipping, 2000 - H_aH + Ca+2 = H_aCa+ + H+; log_k -3.20 - H_bH + Ca+2 = H_bCa+ + H+; log_k -3.20 - H_cH + Ca+2 = H_cCa+ + H+; log_k -3.20 - H_dH + Ca+2 = H_dCa+ + H+; log_k -3.20 + H_aH + Ca+2 = H_aCa+ + H+; log_k -3.2 + H_bH + Ca+2 = H_bCa+ + H+; log_k -3.2 + H_cH + Ca+2 = H_cCa+ + H+; log_k -3.2 + H_dH + Ca+2 = H_dCa+ + H+; log_k -3.2 - H_eH + Ca+2 = H_eCa+ + H+; log_k -6.99 - H_fH + Ca+2 = H_fCa+ + H+; log_k -6.99 - H_gH + Ca+2 = H_gCa+ + H+; log_k -6.99 - H_hH + Ca+2 = H_hCa+ + H+; log_k -6.99 + H_eH + Ca+2 = H_eCa+ + H+; log_k -6.99 + H_fH + Ca+2 = H_fCa+ + H+; log_k -6.99 + H_gH + Ca+2 = H_gCa+ + H+; log_k -6.99 + H_hH + Ca+2 = H_hCa+ + H+; log_k -6.99 - H_abH2 + Ca+2 = H_abCa + 2H+; log_k -6.40 - H_adH2 + Ca+2 = H_adCa + 2H+; log_k -6.40 - H_afH2 + Ca+2 = H_afCa + 2H+; log_k -7.45 - H_ahH2 + Ca+2 = H_ahCa + 2H+; log_k -10.2 - H_bcH2 + Ca+2 = H_bcCa + 2H+; log_k -6.40 - H_beH2 + Ca+2 = H_beCa + 2H+; log_k -10.2 - H_bgH2 + Ca+2 = H_bgCa + 2H+; log_k -10.2 - H_cdH2 + Ca+2 = H_cdCa + 2H+; log_k -6.40 - H_cfH2 + Ca+2 = H_cfCa + 2H+; log_k -10.2 - H_chH2 + Ca+2 = H_chCa + 2H+; log_k -10.2 - H_deH2 + Ca+2 = H_deCa + 2H+; log_k -10.2 - H_dgH2 + Ca+2 = H_dgCa + 2H+; log_k -10.2 + H_abH2 + Ca+2 = H_abCa + 2 H+; log_k -6.4 + H_adH2 + Ca+2 = H_adCa + 2 H+; log_k -6.4 + H_afH2 + Ca+2 = H_afCa + 2 H+; log_k -7.45 + H_ahH2 + Ca+2 = H_ahCa + 2 H+; log_k -10.2 + H_bcH2 + Ca+2 = H_bcCa + 2 H+; log_k -6.4 + H_beH2 + Ca+2 = H_beCa + 2 H+; log_k -10.2 + H_bgH2 + Ca+2 = H_bgCa + 2 H+; log_k -10.2 + H_cdH2 + Ca+2 = H_cdCa + 2 H+; log_k -6.4 + H_cfH2 + Ca+2 = H_cfCa + 2 H+; log_k -10.2 + H_chH2 + Ca+2 = H_chCa + 2 H+; log_k -10.2 + H_deH2 + Ca+2 = H_deCa + 2 H+; log_k -10.2 + H_dgH2 + Ca+2 = H_dgCa + 2 H+; log_k -10.2 # Nickel - H_aH + Ni+2 = H_aNi+ + H+; log_k -1.4 - H_bH + Ni+2 = H_bNi+ + H+; log_k -1.4 - H_cH + Ni+2 = H_cNi+ + H+; log_k -1.4 - H_dH + Ni+2 = H_dNi+ + H+; log_k -1.4 + H_aH + Ni+2 = H_aNi+ + H+; log_k -1.4 + H_bH + Ni+2 = H_bNi+ + H+; log_k -1.4 + H_cH + Ni+2 = H_cNi+ + H+; log_k -1.4 + H_dH + Ni+2 = H_dNi+ + H+; log_k -1.4 - H_eH + Ni+2 = H_eNi+ + H+; log_k -4.5 - H_fH + Ni+2 = H_fNi+ + H+; log_k -4.5 - H_gH + Ni+2 = H_gNi+ + H+; log_k -4.5 - H_hH + Ni+2 = H_hNi+ + H+; log_k -4.5 + H_eH + Ni+2 = H_eNi+ + H+; log_k -4.5 + H_fH + Ni+2 = H_fNi+ + H+; log_k -4.5 + H_gH + Ni+2 = H_gNi+ + H+; log_k -4.5 + H_hH + Ni+2 = H_hNi+ + H+; log_k -4.5 - H_abH2 + Ni+2 = H_abNi + 2H+; log_k -2.8 - H_adH2 + Ni+2 = H_adNi + 2H+; log_k -2.8 - H_afH2 + Ni+2 = H_afNi + 2H+; log_k -5.9 - H_ahH2 + Ni+2 = H_ahNi + 2H+; log_k -5.9 - H_bcH2 + Ni+2 = H_bcNi + 2H+; log_k -2.8 - H_beH2 + Ni+2 = H_beNi + 2H+; log_k -5.9 - H_bgH2 + Ni+2 = H_bgNi + 2H+; log_k -5.9 - H_cdH2 + Ni+2 = H_cdNi + 2H+; log_k -2.8 - H_cfH2 + Ni+2 = H_cfNi + 2H+; log_k -5.9 - H_chH2 + Ni+2 = H_chNi + 2H+; log_k -5.9 - H_deH2 + Ni+2 = H_deNi + 2H+; log_k -5.9 - H_dgH2 + Ni+2 = H_dgNi + 2H+; log_k -5.9 + H_abH2 + Ni+2 = H_abNi + 2 H+; log_k -2.8 + H_adH2 + Ni+2 = H_adNi + 2 H+; log_k -2.8 + H_afH2 + Ni+2 = H_afNi + 2 H+; log_k -5.9 + H_ahH2 + Ni+2 = H_ahNi + 2 H+; log_k -5.9 + H_bcH2 + Ni+2 = H_bcNi + 2 H+; log_k -2.8 + H_beH2 + Ni+2 = H_beNi + 2 H+; log_k -5.9 + H_bgH2 + Ni+2 = H_bgNi + 2 H+; log_k -5.9 + H_cdH2 + Ni+2 = H_cdNi + 2 H+; log_k -2.8 + H_cfH2 + Ni+2 = H_cfNi + 2 H+; log_k -5.9 + H_chH2 + Ni+2 = H_chNi + 2 H+; log_k -5.9 + H_deH2 + Ni+2 = H_deNi + 2 H+; log_k -5.9 + H_dgH2 + Ni+2 = H_dgNi + 2 H+; log_k -5.9 # Copper - H_aH + Cu+2 = H_aCu+ + H+; log_k -0.63 - H_bH + Cu+2 = H_bCu+ + H+; log_k -0.63 - H_cH + Cu+2 = H_cCu+ + H+; log_k -0.63 - H_dH + Cu+2 = H_dCu+ + H+; log_k -0.63 + H_aH + Cu+2 = H_aCu+ + H+; log_k -0.63 + H_bH + Cu+2 = H_bCu+ + H+; log_k -0.63 + H_cH + Cu+2 = H_cCu+ + H+; log_k -0.63 + H_dH + Cu+2 = H_dCu+ + H+; log_k -0.63 - H_eH + Cu+2 = H_eCu+ + H+; log_k -3.75 - H_fH + Cu+2 = H_fCu+ + H+; log_k -3.75 - H_gH + Cu+2 = H_gCu+ + H+; log_k -3.75 - H_hH + Cu+2 = H_hCu+ + H+; log_k -3.75 + H_eH + Cu+2 = H_eCu+ + H+; log_k -3.75 + H_fH + Cu+2 = H_fCu+ + H+; log_k -3.75 + H_gH + Cu+2 = H_gCu+ + H+; log_k -3.75 + H_hH + Cu+2 = H_hCu+ + H+; log_k -3.75 - H_abH2 + Cu+2 = H_abCu + 2H+; log_k -1.26 - H_adH2 + Cu+2 = H_adCu + 2H+; log_k -1.26 - H_afH2 + Cu+2 = H_afCu + 2H+; log_k -4.38 - H_ahH2 + Cu+2 = H_ahCu + 2H+; log_k -4.38 - H_bcH2 + Cu+2 = H_bcCu + 2H+; log_k -1.26 - H_beH2 + Cu+2 = H_beCu + 2H+; log_k -4.38 - H_bgH2 + Cu+2 = H_bgCu + 2H+; log_k -4.38 - H_cdH2 + Cu+2 = H_cdCu + 2H+; log_k -1.26 - H_cfH2 + Cu+2 = H_cfCu + 2H+; log_k -4.38 - H_chH2 + Cu+2 = H_chCu + 2H+; log_k -4.38 - H_deH2 + Cu+2 = H_deCu + 2H+; log_k -4.38 - H_dgH2 + Cu+2 = H_dgCu + 2H+; log_k -4.38 + H_abH2 + Cu+2 = H_abCu + 2 H+; log_k -1.26 + H_adH2 + Cu+2 = H_adCu + 2 H+; log_k -1.26 + H_afH2 + Cu+2 = H_afCu + 2 H+; log_k -4.38 + H_ahH2 + Cu+2 = H_ahCu + 2 H+; log_k -4.38 + H_bcH2 + Cu+2 = H_bcCu + 2 H+; log_k -1.26 + H_beH2 + Cu+2 = H_beCu + 2 H+; log_k -4.38 + H_bgH2 + Cu+2 = H_bgCu + 2 H+; log_k -4.38 + H_cdH2 + Cu+2 = H_cdCu + 2 H+; log_k -1.26 + H_cfH2 + Cu+2 = H_cfCu + 2 H+; log_k -4.38 + H_chH2 + Cu+2 = H_chCu + 2 H+; log_k -4.38 + H_deH2 + Cu+2 = H_deCu + 2 H+; log_k -4.38 + H_dgH2 + Cu+2 = H_dgCu + 2 H+; log_k -4.38 # Zinc - H_aH + Zn+2 = H_aZn+ + H+; log_k -1.7 - H_bH + Zn+2 = H_bZn+ + H+; log_k -1.7 - H_cH + Zn+2 = H_cZn+ + H+; log_k -1.7 - H_dH + Zn+2 = H_dZn+ + H+; log_k -1.7 + H_aH + Zn+2 = H_aZn+ + H+; log_k -1.7 + H_bH + Zn+2 = H_bZn+ + H+; log_k -1.7 + H_cH + Zn+2 = H_cZn+ + H+; log_k -1.7 + H_dH + Zn+2 = H_dZn+ + H+; log_k -1.7 - H_eH + Zn+2 = H_eZn+ + H+; log_k -4.9 - H_fH + Zn+2 = H_fZn+ + H+; log_k -4.9 - H_gH + Zn+2 = H_gZn+ + H+; log_k -4.9 - H_hH + Zn+2 = H_hZn+ + H+; log_k -4.9 + H_eH + Zn+2 = H_eZn+ + H+; log_k -4.9 + H_fH + Zn+2 = H_fZn+ + H+; log_k -4.9 + H_gH + Zn+2 = H_gZn+ + H+; log_k -4.9 + H_hH + Zn+2 = H_hZn+ + H+; log_k -4.9 - H_abH2 + Zn+2 = H_abZn + 2H+; log_k -2.4 - H_adH2 + Zn+2 = H_adZn + 2H+; log_k -2.4 - H_afH2 + Zn+2 = H_afZn + 2H+; log_k -6.6 - H_ahH2 + Zn+2 = H_ahZn + 2H+; log_k -6.6 - H_bcH2 + Zn+2 = H_bcZn + 2H+; log_k -2.4 - H_beH2 + Zn+2 = H_beZn + 2H+; log_k -6.6 - H_bgH2 + Zn+2 = H_bgZn + 2H+; log_k -6.6 - H_cdH2 + Zn+2 = H_cdZn + 2H+; log_k -2.4 - H_cfH2 + Zn+2 = H_cfZn + 2H+; log_k -6.6 - H_chH2 + Zn+2 = H_chZn + 2H+; log_k -6.6 - H_deH2 + Zn+2 = H_deZn + 2H+; log_k -6.6 - H_dgH2 + Zn+2 = H_dgZn + 2H+; log_k -6.6 + H_abH2 + Zn+2 = H_abZn + 2 H+; log_k -2.4 + H_adH2 + Zn+2 = H_adZn + 2 H+; log_k -2.4 + H_afH2 + Zn+2 = H_afZn + 2 H+; log_k -6.6 + H_ahH2 + Zn+2 = H_ahZn + 2 H+; log_k -6.6 + H_bcH2 + Zn+2 = H_bcZn + 2 H+; log_k -2.4 + H_beH2 + Zn+2 = H_beZn + 2 H+; log_k -6.6 + H_bgH2 + Zn+2 = H_bgZn + 2 H+; log_k -6.6 + H_cdH2 + Zn+2 = H_cdZn + 2 H+; log_k -2.4 + H_cfH2 + Zn+2 = H_cfZn + 2 H+; log_k -6.6 + H_chH2 + Zn+2 = H_chZn + 2 H+; log_k -6.6 + H_deH2 + Zn+2 = H_deZn + 2 H+; log_k -6.6 + H_dgH2 + Zn+2 = H_dgZn + 2 H+; log_k -6.6 # Cadmium - H_aH + Cd+2 = H_aCd+ + H+; log_k -1.52 - H_bH + Cd+2 = H_bCd+ + H+; log_k -1.52 - H_cH + Cd+2 = H_cCd+ + H+; log_k -1.52 - H_dH + Cd+2 = H_dCd+ + H+; log_k -1.52 + H_aH + Cd+2 = H_aCd+ + H+; log_k -1.52 + H_bH + Cd+2 = H_bCd+ + H+; log_k -1.52 + H_cH + Cd+2 = H_cCd+ + H+; log_k -1.52 + H_dH + Cd+2 = H_dCd+ + H+; log_k -1.52 - H_eH + Cd+2 = H_eCd+ + H+; log_k -5.57 - H_fH + Cd+2 = H_fCd+ + H+; log_k -5.57 - H_gH + Cd+2 = H_gCd+ + H+; log_k -5.57 - H_hH + Cd+2 = H_hCd+ + H+; log_k -5.57 + H_eH + Cd+2 = H_eCd+ + H+; log_k -5.57 + H_fH + Cd+2 = H_fCd+ + H+; log_k -5.57 + H_gH + Cd+2 = H_gCd+ + H+; log_k -5.57 + H_hH + Cd+2 = H_hCd+ + H+; log_k -5.57 - H_abH2 + Cd+2 = H_abCd + 2H+; log_k -3.04 - H_adH2 + Cd+2 = H_adCd + 2H+; log_k -3.04 - H_afH2 + Cd+2 = H_afCd + 2H+; log_k -7.09 - H_ahH2 + Cd+2 = H_ahCd + 2H+; log_k -7.09 - H_bcH2 + Cd+2 = H_bcCd + 2H+; log_k -3.04 - H_beH2 + Cd+2 = H_beCd + 2H+; log_k -7.09 - H_bgH2 + Cd+2 = H_bgCd + 2H+; log_k -7.09 - H_cdH2 + Cd+2 = H_cdCd + 2H+; log_k -3.04 - H_cfH2 + Cd+2 = H_cfCd + 2H+; log_k -7.09 - H_chH2 + Cd+2 = H_chCd + 2H+; log_k -7.09 - H_deH2 + Cd+2 = H_deCd + 2H+; log_k -7.09 - H_dgH2 + Cd+2 = H_dgCd + 2H+; log_k -7.09 + H_abH2 + Cd+2 = H_abCd + 2 H+; log_k -3.04 + H_adH2 + Cd+2 = H_adCd + 2 H+; log_k -3.04 + H_afH2 + Cd+2 = H_afCd + 2 H+; log_k -7.09 + H_ahH2 + Cd+2 = H_ahCd + 2 H+; log_k -7.09 + H_bcH2 + Cd+2 = H_bcCd + 2 H+; log_k -3.04 + H_beH2 + Cd+2 = H_beCd + 2 H+; log_k -7.09 + H_bgH2 + Cd+2 = H_bgCd + 2 H+; log_k -7.09 + H_cdH2 + Cd+2 = H_cdCd + 2 H+; log_k -3.04 + H_cfH2 + Cd+2 = H_cfCd + 2 H+; log_k -7.09 + H_chH2 + Cd+2 = H_chCd + 2 H+; log_k -7.09 + H_deH2 + Cd+2 = H_deCd + 2 H+; log_k -7.09 + H_dgH2 + Cd+2 = H_dgCd + 2 H+; log_k -7.09 # Plumbum (Lead) - H_aH + Pb+2 = H_aPb+ + H+; log_k -0.81 - H_bH + Pb+2 = H_bPb+ + H+; log_k -0.81 - H_cH + Pb+2 = H_cPb+ + H+; log_k -0.81 - H_dH + Pb+2 = H_dPb+ + H+; log_k -0.81 + H_aH + Pb+2 = H_aPb+ + H+; log_k -0.81 + H_bH + Pb+2 = H_bPb+ + H+; log_k -0.81 + H_cH + Pb+2 = H_cPb+ + H+; log_k -0.81 + H_dH + Pb+2 = H_dPb+ + H+; log_k -0.81 - H_eH + Pb+2 = H_ePb+ + H+; log_k -3.04 - H_fH + Pb+2 = H_fPb+ + H+; log_k -3.04 - H_gH + Pb+2 = H_gPb+ + H+; log_k -3.04 - H_hH + Pb+2 = H_hPb+ + H+; log_k -3.04 + H_eH + Pb+2 = H_ePb+ + H+; log_k -3.04 + H_fH + Pb+2 = H_fPb+ + H+; log_k -3.04 + H_gH + Pb+2 = H_gPb+ + H+; log_k -3.04 + H_hH + Pb+2 = H_hPb+ + H+; log_k -3.04 + + H_abH2 + Pb+2 = H_abPb + 2 H+; log_k -1.62 + H_adH2 + Pb+2 = H_adPb + 2 H+; log_k -1.62 + H_afH2 + Pb+2 = H_afPb + 2 H+; log_k -3.85 + H_ahH2 + Pb+2 = H_ahPb + 2 H+; log_k -3.85 + H_bcH2 + Pb+2 = H_bcPb + 2 H+; log_k -1.62 + H_beH2 + Pb+2 = H_bePb + 2 H+; log_k -3.85 + H_bgH2 + Pb+2 = H_bgPb + 2 H+; log_k -3.85 + H_cdH2 + Pb+2 = H_cdPb + 2 H+; log_k -1.62 + H_cfH2 + Pb+2 = H_cfPb + 2 H+; log_k -3.85 + H_chH2 + Pb+2 = H_chPb + 2 H+; log_k -3.85 + H_deH2 + Pb+2 = H_dePb + 2 H+; log_k -3.85 + H_dgH2 + Pb+2 = H_dgPb + 2 H+; log_k -3.85 - H_abH2 + Pb+2 = H_abPb + 2H+; log_k -1.62 - H_adH2 + Pb+2 = H_adPb + 2H+; log_k -1.62 - H_afH2 + Pb+2 = H_afPb + 2H+; log_k -3.85 - H_ahH2 + Pb+2 = H_ahPb + 2H+; log_k -3.85 - H_bcH2 + Pb+2 = H_bcPb + 2H+; log_k -1.62 - H_beH2 + Pb+2 = H_bePb + 2H+; log_k -3.85 - H_bgH2 + Pb+2 = H_bgPb + 2H+; log_k -3.85 - H_cdH2 + Pb+2 = H_cdPb + 2H+; log_k -1.62 - H_cfH2 + Pb+2 = H_cfPb + 2H+; log_k -3.85 - H_chH2 + Pb+2 = H_chPb + 2H+; log_k -3.85 - H_deH2 + Pb+2 = H_dePb + 2H+; log_k -3.85 - H_dgH2 + Pb+2 = H_dgPb + 2H+; log_k -3.85 - END diff --git a/iso.dat b/iso.dat index 8558cd69..c922df33 100644 --- a/iso.dat +++ b/iso.dat @@ -1,737 +1,741 @@ +# File 1 = C:\GitPrograms\phreeqc3-1\database\iso.dat, 15/03/2024 15:26, 7231 lines, 260799 bytes, md5=319d28e882b25a6f83f095da65c50849 +# Created 17 May 2024 14:30:37 +# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "iso.dat" + SOLUTION_MASTER_SPECIES -E e- 0 0 0.0 -H H3O+ -1 H 1.008 -H(0) H2 0 H -H(1) H3O+ -1 H -O H2O 0 O 16.00 -O(0) O2 0 O -O(-2) H2O 0 O -Ca Ca+2 0 Ca 40.08 -Mg Mg+2 0 Mg 24.312 -Na Na+ 0 Na 22.9898 -K K+ 0 K 39.102 -Fe Fe+2 0.0 Fe 55.847 -Fe(+2) Fe+2 0.0 Fe -Fe(+3) Fe+3 -2.0 Fe -Al Al+3 0.0 Al 26.9815 -Si H4SiO4 0.0 SiO2 28.0843 -Cl Cl- 0 Cl 35.453 -C CO2 0 HCO3 12.0111 -C(4) CO2 0 HCO3 -C(-4) CH4 0 CH4 -S SO4-2 0 S 31.972 -S(6) SO4-2 0 SO4 -S(-2) HS- 1 S -N NO3- 0 N 14.0067 -N(+5) NO3- 0 N -N(+3) NO2- 0 N -N(0) N2 0 N -N(-3) NH4+ 0 N -P PO4-3 2.0 P 30.9738 -F F- 0.0 F 18.9984 -Br Br- 0.0 Br 79.904 -Alkalinity CO2 0.0 50.05 50.05 +E e- 1 0 0 +H H3O+ -1 H 1.008 +H(0) H2 0 H +H(1) H3O+ -1 H +O H2O 0 O 16 +O(0) O2 0 O +O(-2) H2O 0 O +Ca Ca+2 0 Ca 40.08 +Mg Mg+2 0 Mg 24.312 +Na Na+ 0 Na 22.9898 +K K+ 0 K 39.102 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe +Fe(+3) Fe+3 -2 Fe +Al Al+3 0 Al 26.9815 +Si H4SiO4 0 SiO2 28.0843 +Cl Cl- 0 Cl 35.453 +C CO2 0 HCO3 12.0111 +C(4) CO2 0 HCO3 +C(-4) CH4 0 CH4 +S SO4-2 0 S 31.972 +S(6) SO4-2 0 SO4 +S(-2) HS- 1 S +N NO3- 0 N 14.0067 +N(+5) NO3- 0 N +N(+3) NO2- 0 N +N(0) N2 0 N +N(-3) NH4+ 0 N +P PO4-3 2 P 30.9738 +F F- 0 F 18.9984 +Br Br- 0 Br 79.904 +Alkalinity CO2 0 50.05 50.05 SOLUTION_SPECIES H3O+ = H3O+ - log_k 0.000 - -gamma 9.0000 0.0000 + log_k 0 + -gamma 9 0 e- = e- - log_k 0.000 + log_k 0 H2O = H2O - log_k 0.000 + log_k 0 Ca+2 = Ca+2 - log_k 0.000 - -gamma 5.0000 0.1650 + log_k 0 + -gamma 5 0.165 Mg+2 = Mg+2 - log_k 0.000 - -gamma 5.5000 0.2000 + log_k 0 + -gamma 5.5 0.2 Na+ = Na+ - log_k 0.000 - -gamma 4.0000 0.0750 + log_k 0 + -gamma 4 0.075 K+ = K+ - log_k 0.000 - -gamma 3.5000 0.0150 + log_k 0 + -gamma 3.5 0.015 Fe+2 = Fe+2 - log_k 0.000 - -gamma 6.0000 0.0000 + log_k 0 + -gamma 6 0 Al+3 = Al+3 - log_k 0.000 - -gamma 9.0000 0.0000 + log_k 0 + -gamma 9 0 H4SiO4 = H4SiO4 - log_k 0.000 + log_k 0 Cl- = Cl- - log_k 0.000 - -gamma 3.5000 0.0150 + log_k 0 + -gamma 3.5 0.015 SO4-2 = SO4-2 - log_k 0.000 - -gamma 5.0000 -0.0400 + log_k 0 + -gamma 5 -0.04 NO3- = NO3- - log_k 0.000 - -gamma 3.0000 0.0000 + log_k 0 + -gamma 3 0 PO4-3 = PO4-3 - log_k 0.000 - -gamma 4.0000 0.0000 + log_k 0 + -gamma 4 0 F- = F- - log_k 0.000 - -gamma 3.5000 0.0000 + log_k 0 + -gamma 3.5 0 Br- = Br- - log_k 0.000 - -gamma 3.0000 0.0000 + log_k 0 + -gamma 3 0 -2H2O = OH- + H3O+ - log_k -14.000 - delta_h 13.362 kcal - -analytic -283.971 -0.05069842 13323.0 102.24447 -1119669.0 - -gamma 3.5000 0.0000 +2 H2O = OH- + H3O+ + log_k -14 + delta_h 13.362 kcal + -analytic -283.971 -0.05069842 13323 102.24447 -1119669 + -gamma 3.5 0 6 H2O = O2 + 4 H3O+ + 4 e- - log_k -86.08 - delta_h 134.79 kcal + log_k -86.08 + delta_h 134.79 kcal -2 H3O+ + 2 e- = H2 + 2H2O - log_k -3.15 - delta_h -1.759 kcal +2 H3O+ + 2 e- = H2 + 2 H2O + log_k -3.15 + delta_h -1.759 kcal -CO2 + 2H2O = HCO3- + H3O+ - log_k -6.352 - delta_h 2.177 kcal - -analytic -356.3094 -0.06092 21834.37 126.8339 -1684915 +CO2 + 2 H2O = HCO3- + H3O+ + log_k -6.352 + delta_h 2.177 kcal + -analytic -356.3094 -0.06092 21834.37 126.8339 -1684915 -CO2 + 3H2O = CO3-2 + 2H3O+ - log_k -16.681 - delta_h 5.738 kcal - -analytic -464.1965 -0.09344813 26986.16 165.75951 -2248628.9 +CO2 + 3 H2O = CO3-2 + 2 H3O+ + log_k -16.681 + delta_h 5.738 kcal + -analytic -464.1965 -0.09344813 26986.16 165.75951 -2248628.9 CO3-2 + 10 H3O+ + 8 e- = CH4 + 13 H2O - log_k 41.071 - delta_h -61.039 kcal + log_k 41.071 + delta_h -61.039 kcal SO4-2 + H3O+ = HSO4- + H2O - log_k 1.988 - delta_h 3.85 kcal - -analytic -56.889 0.006473 2307.9 19.8858 0.0 + log_k 1.988 + delta_h 3.85 kcal + -analytic -56.889 0.006473 2307.9 19.8858 0 SO4-2 + 9 H3O+ + 8 e- = HS- + 13 H2O - log_k 33.65 - delta_h -60.140 kcal - -gamma 3.5000 0.0000 + log_k 33.65 + delta_h -60.14 kcal + -gamma 3.5 0 HS- + H2O = S-2 + H3O+ - log_k -12.918 - delta_h 12.1 kcal - -gamma 5.0000 0.0000 + log_k -12.918 + delta_h 12.1 kcal + -gamma 5 0 HS- + H3O+ = H2S + H2O - log_k 6.994 - delta_h -5.300 kcal - -analytic -11.17 0.02386 3279.0 + log_k 6.994 + delta_h -5.3 kcal + -analytic -11.17 0.02386 3279 -NO3- + 2 H3O+ + 2 e- = NO2- + 3H2O - log_k 28.570 - delta_h -43.760 kcal - -gamma 3.0000 0.0000 +NO3- + 2 H3O+ + 2 e- = NO2- + 3 H2O + log_k 28.57 + delta_h -43.76 kcal + -gamma 3 0 -2 NO3- + 12 H3O+ + 10e- = N2 + 18 H2O - log_k 207.080 - delta_h -312.130 kcal +2 NO3- + 12 H3O+ + 10 e- = N2 + 18 H2O + log_k 207.08 + delta_h -312.13 kcal NH4+ + H2O = NH3 + H3O+ - log_k -9.252 - delta_h 12.48 kcal - -analytic 0.6322 -0.001225 -2835.76 + log_k -9.252 + delta_h 12.48 kcal + -analytic 0.6322 -0.001225 -2835.76 NO3- + 10 H3O+ + 8 e- = NH4+ + 13 H2O - log_k 119.077 - delta_h -187.055 kcal - -gamma 2.5000 0.0000 + log_k 119.077 + delta_h -187.055 kcal + -gamma 2.5 0 NH4+ + SO4-2 = NH4SO4- - log_k 1.11 + log_k 1.11 PO4-3 + H3O+ = HPO4-2 + H2O - log_k 12.346 - delta_h -3.530 kcal - -gamma 4.0000 0.0000 + log_k 12.346 + delta_h -3.53 kcal + -gamma 4 0 -PO4-3 + 2 H3O+ = H2PO4- + 2H2O - log_k 19.553 - delta_h -4.520 kcal - -gamma 4.5000 0.0000 +PO4-3 + 2 H3O+ = H2PO4- + 2 H2O + log_k 19.553 + delta_h -4.52 kcal + -gamma 4.5 0 H3O+ + F- = HF + H2O - log_k 3.18 - delta_h 3.18 kcal - -analytic -2.033 0.012645 429.01 + log_k 3.18 + delta_h 3.18 kcal + -analytic -2.033 0.012645 429.01 H3O+ + 2 F- = HF2- + H2O - log_k 3.760 - delta_h 4.550 kcal + log_k 3.76 + delta_h 4.55 kcal Ca+2 + OH- = CaOH+ - log_k -12.780 + log_k -12.78 Ca+2 + CO3-2 = CaCO3 - log_k 3.224 - delta_h 3.545 kcal - -analytic -1228.732 -0.299440 35512.75 485.818 + log_k 3.224 + delta_h 3.545 kcal + -analytic -1228.732 -0.29944 35512.75 485.818 #Ca+2 + HCO3- = CaHCO3+ Ca+2 + CO3-2 + H3O+ = CaHCO3+ + H2O - log_k 11.435 - delta_h -0.871 kcal - -analytic 1317.0071 0.34546894 -39916.84 -517.70761 563713.9 - -gamma 5.4000 0.0000 + log_k 11.435 + delta_h -0.871 kcal + -analytic 1317.0071 0.34546894 -39916.84 -517.70761 563713.9 + -gamma 5.4 0 Ca+2 + SO4-2 = CaSO4 - log_k 2.300 - delta_h 1.650 kcal + log_k 2.3 + delta_h 1.65 kcal Ca+2 + HSO4- = CaHSO4+ - log_k 1.08 + log_k 1.08 Ca+2 + PO4-3 = CaPO4- - log_k 6.459 - delta_h 3.100 kcal + log_k 6.459 + delta_h 3.1 kcal Ca+2 + HPO4-2 = CaHPO4 - log_k 2.739 - delta_h 3.3 kcal + log_k 2.739 + delta_h 3.3 kcal Ca+2 + H2PO4- = CaH2PO4+ - log_k 1.408 - delta_h 3.4 kcal + log_k 1.408 + delta_h 3.4 kcal Ca+2 + F- = CaF+ - log_k 0.940 - delta_h 4.120 kcal + log_k 0.94 + delta_h 4.12 kcal Mg+2 + OH- = MgOH+ - log_k -11.440 - delta_h 15.952 kcal + log_k -11.44 + delta_h 15.952 kcal Mg+2 + CO3-2 = MgCO3 - log_k 2.98 - delta_h 2.713 kcal - -analytic 0.9910 0.00667 + log_k 2.98 + delta_h 2.713 kcal + -analytic 0.991 0.00667 Mg+2 + H3O+ + CO3-2 = MgHCO3+ + H2O - log_k 11.399 - delta_h -2.771 kcal - -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 + log_k 11.399 + delta_h -2.771 kcal + -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 Mg+2 + SO4-2 = MgSO4 - log_k 2.370 - delta_h 4.550 kcal + log_k 2.37 + delta_h 4.55 kcal Mg+2 + PO4-3 = MgPO4- - log_k 6.589 - delta_h 3.100 kcal + log_k 6.589 + delta_h 3.1 kcal Mg+2 + HPO4-2 = MgHPO4 - log_k 2.87 + log_k 2.87 delta_h 3.3 kcal Mg+2 + H2PO4- = MgH2PO4+ - log_k 1.513 + log_k 1.513 delta_h 3.4 kcal Mg+2 + F- = MgF+ - log_k 1.820 - delta_h 3.200 kcal + log_k 1.82 + delta_h 3.2 kcal Na+ + OH- = NaOH - log_k -14.180 + log_k -14.18 Na+ + CO3-2 = NaCO3- - log_k 1.270 - delta_h 8.910 kcal + log_k 1.27 + delta_h 8.91 kcal Na+ + HCO3- = NaHCO3 - log_k -0.25 + log_k -0.25 Na+ + SO4-2 = NaSO4- - log_k 0.700 - delta_h 1.120 kcal + log_k 0.7 + delta_h 1.12 kcal Na+ + HPO4-2 = NaHPO4- - log_k 0.29 + log_k 0.29 Na+ + F- = NaF - log_k -0.240 + log_k -0.24 K+ + OH- = KOH - log_k -14.460 + log_k -14.46 K+ + SO4-2 = KSO4- - log_k 0.850 - delta_h 2.250 kcal - -analytic 3.106 0.0 -673.6 + log_k 0.85 + delta_h 2.25 kcal + -analytic 3.106 0 -673.6 K+ + HPO4-2 = KHPO4- - log_k 0.29 + log_k 0.29 -Fe+2 + 2H2O = FeOH+ + H3O+ - log_k -9.500 - delta_h 13.200 kcal +Fe+2 + 2 H2O = FeOH+ + H3O+ + log_k -9.5 + delta_h 13.2 kcal Fe+2 + Cl- = FeCl+ - log_k 0.140 + log_k 0.14 Fe+2 + CO3-2 = FeCO3 - log_k 4.380 + log_k 4.38 Fe+2 + HCO3- = FeHCO3+ - log_k 2.0 + log_k 2 Fe+2 + SO4-2 = FeSO4 - log_k 2.250 - delta_h 3.230 kcal + log_k 2.25 + delta_h 3.23 kcal Fe+2 + HSO4- = FeHSO4+ - log_k 1.08 + log_k 1.08 -Fe+2 + 2HS- = Fe(HS)2 - log_k 8.95 +Fe+2 + 2 HS- = Fe(HS)2 + log_k 8.95 -Fe+2 + 3HS- = Fe(HS)3- - log_k 10.987 +Fe+2 + 3 HS- = Fe(HS)3- + log_k 10.987 Fe+2 + HPO4-2 = FeHPO4 - log_k 3.6 + log_k 3.6 Fe+2 + H2PO4- = FeH2PO4+ - log_k 2.7 + log_k 2.7 Fe+2 + F- = FeF+ - log_k 1.000 + log_k 1 Fe+2 = Fe+3 + e- - log_k -13.020 - delta_h 9.680 kcal - -gamma 9.0000 0.0000 + log_k -13.02 + delta_h 9.68 kcal + -gamma 9 0 -Fe+3 + 2H2O = FeOH+2 + H3O+ - log_k -2.19 - delta_h 10.4 kcal +Fe+3 + 2 H2O = FeOH+2 + H3O+ + log_k -2.19 + delta_h 10.4 kcal -Fe+3 + 4H2O = Fe(OH)2+ + 2 H3O+ - log_k -5.67 - delta_h 17.1 kcal +Fe+3 + 4 H2O = Fe(OH)2+ + 2 H3O+ + log_k -5.67 + delta_h 17.1 kcal Fe+3 + 6 H2O = Fe(OH)3 + 3 H3O+ - log_k -12.56 - delta_h 24.8 kcal + log_k -12.56 + delta_h 24.8 kcal Fe+3 + 8 H2O = Fe(OH)4- + 4 H3O+ - log_k -21.6 - delta_h 31.9 kcal + log_k -21.6 + delta_h 31.9 kcal 2 Fe+3 + 4 H2O = Fe2(OH)2+4 + 2 H3O+ - log_k -2.95 - delta_h 13.5 kcal + log_k -2.95 + delta_h 13.5 kcal 3 Fe+3 + 8 H2O = Fe3(OH)4+5 + 4 H3O+ - log_k -6.3 - delta_h 14.3 kcal + log_k -6.3 + delta_h 14.3 kcal Fe+3 + Cl- = FeCl+2 - log_k 1.48 - delta_h 5.6 kcal + log_k 1.48 + delta_h 5.6 kcal Fe+3 + 2 Cl- = FeCl2+ - log_k 2.13 + log_k 2.13 Fe+3 + 3 Cl- = FeCl3 - log_k 1.13 + log_k 1.13 Fe+3 + SO4-2 = FeSO4+ - log_k 4.04 - delta_h 3.91 kcal + log_k 4.04 + delta_h 3.91 kcal Fe+3 + HSO4- = FeHSO4+2 - log_k 2.48 + log_k 2.48 Fe+3 + 2 SO4-2 = Fe(SO4)2- - log_k 5.38 - delta_h 4.60 kcal + log_k 5.38 + delta_h 4.6 kcal Fe+3 + HPO4-2 = FeHPO4+ - log_k 5.43 - delta_h 5.76 kcal + log_k 5.43 + delta_h 5.76 kcal Fe+3 + H2PO4- = FeH2PO4+2 - log_k 5.43 + log_k 5.43 Fe+3 + F- = FeF+2 - log_k 6.2 - delta_h 2.7 kcal + log_k 6.2 + delta_h 2.7 kcal Fe+3 + 2 F- = FeF2+ - log_k 10.8 - delta_h 4.8 kcal + log_k 10.8 + delta_h 4.8 kcal Fe+3 + 3 F- = FeF3 - log_k 14.0 - delta_h 5.4 kcal + log_k 14 + delta_h 5.4 kcal -Al+3 + 2H2O = AlOH+2 + H3O+ - log_k -5.00 - delta_h 11.49 kcal - -analytic -38.253 0.0 -656.27 14.327 +Al+3 + 2 H2O = AlOH+2 + H3O+ + log_k -5 + delta_h 11.49 kcal + -analytic -38.253 0 -656.27 14.327 Al+3 + 4 H2O = Al(OH)2+ + 2 H3O+ - log_k -10.1 - delta_h 26.90 kcal - -analytic 88.500 0.0 -9391.6 -27.121 + log_k -10.1 + delta_h 26.9 kcal + -analytic 88.5 0 -9391.6 -27.121 Al+3 + 6 H2O = Al(OH)3 + 3 H3O+ - log_k -16.9 - delta_h 39.89 kcal - -analytic 226.374 0.0 -18247.8 -73.597 + log_k -16.9 + delta_h 39.89 kcal + -analytic 226.374 0 -18247.8 -73.597 Al+3 + 8 H2O = Al(OH)4- + 4 H3O+ - log_k -22.7 - delta_h 42.30 kcal - -analytic 51.578 0.0 -11168.9 -14.865 + log_k -22.7 + delta_h 42.3 kcal + -analytic 51.578 0 -11168.9 -14.865 Al+3 + SO4-2 = AlSO4+ - log_k 3.5 + log_k 3.5 delta_h 2.29 kcal -Al+3 + 2SO4-2 = Al(SO4)2- - log_k 5.0 +Al+3 + 2 SO4-2 = Al(SO4)2- + log_k 5 delta_h 3.11 kcal Al+3 + HSO4- = AlHSO4+2 - log_k 0.46 + log_k 0.46 Al+3 + F- = AlF+2 - log_k 7.000 - delta_h 1.060 kcal + log_k 7 + delta_h 1.06 kcal Al+3 + 2 F- = AlF2+ - log_k 12.700 - delta_h 1.980 kcal + log_k 12.7 + delta_h 1.98 kcal Al+3 + 3 F- = AlF3 - log_k 16.800 - delta_h 2.160 kcal + log_k 16.8 + delta_h 2.16 kcal Al+3 + 4 F- = AlF4- - log_k 19.400 - delta_h 2.200 kcal + log_k 19.4 + delta_h 2.2 kcal Al+3 + 5 F- = AlF5-2 - log_k 20.600 - delta_h 1.840 kcal + log_k 20.6 + delta_h 1.84 kcal Al+3 + 6 F- = AlF6-3 - log_k 20.600 - delta_h -1.670 kcal + log_k 20.6 + delta_h -1.67 kcal H4SiO4 + H2O = H3SiO4- + H3O+ - log_k -9.83 - delta_h 6.12 kcal - -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0 + log_k -9.83 + delta_h 6.12 kcal + -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669 -H4SiO4 + 2H2O= H2SiO4-2 + 2 H3O+ - log_k -23.0 - delta_h 17.6 kcal - -analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0 +H4SiO4 + 2 H2O = H2SiO4-2 + 2 H3O+ + log_k -23 + delta_h 17.6 kcal + -analytic -294.0184 -0.07265 11204.49 108.18466 -1119669 H4SiO4 + 4 H3O+ + 6 F- = SiF6-2 + 8 H2O - log_k 30.180 - delta_h -16.260 kcal + log_k 30.18 + delta_h -16.26 kcal PHASES Calcite CaCO3 = CO3-2 + Ca+2 - log_k -8.480 - delta_h -2.297 kcal - -analytic -171.9065 -0.077993 2839.319 71.595 + log_k -8.48 + delta_h -2.297 kcal + -analytic -171.9065 -0.077993 2839.319 71.595 Dolomite CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 - log_k -17.090 + log_k -17.09 delta_h -9.436 kcal Siderite FeCO3 = Fe+2 + CO3-2 - log_k -10.890 - delta_h -2.480 kcal + log_k -10.89 + delta_h -2.48 kcal Gypsum CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O - log_k -4.580 - delta_h -0.109 kcal - -analytic 68.2401 0.0 -3221.51 -25.0627 + log_k -4.58 + delta_h -0.109 kcal + -analytic 68.2401 0 -3221.51 -25.0627 Anhydrite CaSO4 = Ca+2 + SO4-2 - log_k -4.360 - delta_h -1.710 kcal - -analytic 197.52 0.0 -8669.8 -69.835 + log_k -4.36 + delta_h -1.71 kcal + -analytic 197.52 0 -8669.8 -69.835 Hydroxyapatite - Ca5(PO4)3OH + 4 H3O+ = 5H2O + 3 HPO4-2 + 5 Ca+2 - log_k -3.421 + Ca5(PO4)3OH + 4 H3O+ = 5 H2O + 3 HPO4-2 + 5 Ca+2 + log_k -3.421 delta_h -36.155 kcal Fluorite CaF2 = Ca+2 + 2 F- - log_k -10.600 - delta_h 4.690 kcal - -analytic 66.348 0.0 -4298.2 -25.271 + log_k -10.6 + delta_h 4.69 kcal + -analytic 66.348 0 -4298.2 -25.271 SiO2(a) SiO2 + 2 H2O = H4SiO4 - log_k -2.710 - delta_h 3.340 kcal - -analytic -0.26 0.0 -731.0 + log_k -2.71 + delta_h 3.34 kcal + -analytic -0.26 0 -731 Chalcedony SiO2 + 2 H2O = H4SiO4 - log_k -3.550 - delta_h 4.720 kcal - -analytic -0.09 0.0 -1032.0 + log_k -3.55 + delta_h 4.72 kcal + -analytic -0.09 0 -1032 Quartz SiO2 + 2 H2O = H4SiO4 - log_k -3.980 - delta_h 5.990 kcal - -analytic 0.41 0.0 -1309.0 + log_k -3.98 + delta_h 5.99 kcal + -analytic 0.41 0 -1309 Gibbsite Al(OH)3 + 3 H3O+ = Al+3 + 6 H2O - log_k 8.110 - delta_h -22.800 kcal + log_k 8.11 + delta_h -22.8 kcal Al(OH)3(a) Al(OH)3 + 3 H3O+ = Al+3 + 6 H2O - log_k 10.800 - delta_h -26.500 kcal + log_k 10.8 + delta_h -26.5 kcal Kaolinite - Al2Si2O5(OH)4 + 6 H3O+ = 7H2O + 2 H4SiO4 + 2 Al+3 - log_k 7.435 - delta_h -35.300 kcal + Al2Si2O5(OH)4 + 6 H3O+ = 7 H2O + 2 H4SiO4 + 2 Al+3 + log_k 7.435 + delta_h -35.3 kcal Albite NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4 - log_k -18.002 + log_k -18.002 delta_h 25.896 kcal Anorthite CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4 - log_k -19.714 - delta_h 11.580 kcal + log_k -19.714 + delta_h 11.58 kcal K-feldspar KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4 - log_k -20.573 - delta_h 30.820 kcal + log_k -20.573 + delta_h 30.82 kcal K-mica - KAl3Si3O10(OH)2 + 10 H3O+ = K+ + 3 Al+3 + 3 H4SiO4 + 10H2O - log_k 12.703 + KAl3Si3O10(OH)2 + 10 H3O+ = K+ + 3 Al+3 + 3 H4SiO4 + 10 H2O + log_k 12.703 delta_h -59.376 kcal Chlorite(14A) - Mg5Al2Si3O10(OH)8 + 16 H3O+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 22H2O - log_k 68.38 + Mg5Al2Si3O10(OH)8 + 16 H3O+ = 5 Mg+2 + 2 Al+3 + 3 H4SiO4 + 22 H2O + log_k 68.38 delta_h -151.494 kcal Ca-Montmorillonite - Ca0.165Al2.33Si3.67O10(OH)2 + 14 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H3O+ - log_k -45.027 - delta_h 58.373 kcal + Ca0.165Al2.33Si3.67O10(OH)2 + 14 H2O = 0.165 Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H3O+ + log_k -45.027 + delta_h 58.373 kcal Talc - Mg3Si4O10(OH)2 + 4 H2O + 6 H3O+ = 3 Mg+2 + 4 H4SiO4 + 6H2O - log_k 21.399 + Mg3Si4O10(OH)2 + 4 H2O + 6 H3O+ = 3 Mg+2 + 4 H4SiO4 + 6 H2O + log_k 21.399 delta_h -46.352 kcal Illite - K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 12.4H2O = 0.6K+ + 0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H3O+ - log_k -40.267 + K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 12.4 H2O = 0.6 K+ + 0.25 Mg+2 + 2.3 Al(OH)4- + 3.5 H4SiO4 + 1.2 H3O+ + log_k -40.267 delta_h 54.684 kcal Chrysotile - Mg3Si2O5(OH)4 + 6 H3O+ = 7H2O + 2 H4SiO4 + 3 Mg+2 - log_k 32.200 - delta_h -46.800 kcal - -analytic 13.248 0.0 10217.1 -6.1894 + Mg3Si2O5(OH)4 + 6 H3O+ = 7 H2O + 2 H4SiO4 + 3 Mg+2 + log_k 32.2 + delta_h -46.8 kcal + -analytic 13.248 0 10217.1 -6.1894 Sepiolite - Mg2Si3O7.5OH:3H2O + 4 H3O+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 + 4H2O - log_k 15.760 - delta_h -10.700 kcal + Mg2Si3O7.5OH:3H2O + 4 H3O+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 + 4 H2O + log_k 15.76 + delta_h -10.7 kcal Sepiolite(d) - Mg2Si3O7.5OH:3H2O + 4 H3O+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 + 4H2O - log_k 18.660 + Mg2Si3O7.5OH:3H2O + 4 H3O+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 + 4 H2O + log_k 18.66 Hematite Fe2O3 + 6 H3O+ = 2 Fe+3 + 9 H2O - log_k -4.008 + log_k -4.008 delta_h -30.845 kcal Goethite FeOOH + 3 H3O+ = Fe+3 + 5 H2O - log_k -1.000 - delta_h -14.48 kcal + log_k -1 + delta_h -14.48 kcal Fe(OH)3(a) Fe(OH)3 + 3 H3O+ = Fe+3 + 6 H2O - log_k 4.891 + log_k 4.891 Pyrite - FeS2 + 2H3O+ + 2e- = Fe+2 + 2HS- + 2H2O - log_k -18.479 - delta_h 11.300 kcal + FeS2 + 2 H3O+ + 2 e- = Fe+2 + 2 HS- + 2 H2O + log_k -18.479 + delta_h 11.3 kcal FeS(ppt) FeS + H3O+ = Fe+2 + HS- + H2O - log_k -3.915 + log_k -3.915 Mackinawite FeS + H3O+ = Fe+2 + HS- + H2O - log_k -4.648 + log_k -4.648 Sulfur - S + 2 H3O+ + 2e- = H2S + 2H2O - log_k 4.882 + S + 2 H3O+ + 2 e- = H2S + 2 H2O + log_k 4.882 delta_h -9.5 kcal Vivianite Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O - log_k -36.000 + log_k -36 Halite - NaCl = Na+ + Cl- - log_k 1.582 + NaCl = Na+ + Cl- + log_k 1.582 delta_h 0.918 kcal CO2(g) CO2(g) = CO2 - log_k -1.468 - delta_h -4.776 kcal - -analytic 108.3865 0.01985076 -6919.53 -40.45154 669365.0 + log_k -1.468 + delta_h -4.776 kcal + -analytic 108.3865 0.01985076 -6919.53 -40.45154 669365 O2(g) O2 = O2 # log_k -2.960 # delta_h -1.844 kcal # log K from llnl.dat Dec 8, 2010 - log_k -2.8983 - -analytic -7.5001e+000 7.8981e-003 0.0000e+000 0.0000e+000 2.0027e+005 + log_k -2.8983 + -analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5 H2(g) H2 = H2 - log_k -3.150 - delta_h -1.759 kcal + log_k -3.15 + delta_h -1.759 kcal H2O(g) H2O = H2O - log_k 1.51 - delta_h -44.03 kJ + log_k 1.51 + delta_h -44.03 kJ N2(g) N2 = N2 - log_k -3.260 - delta_h -1.358 kcal + log_k -3.26 + delta_h -1.358 kcal H2S(g) H2S = H2S - log_k -0.997 - delta_h -4.570 kcal + log_k -0.997 + delta_h -4.57 kcal CH4(g) CH4 = CH4 - log_k -2.860 - delta_h -3.373 kcal + log_k -2.86 + delta_h -3.373 kcal NH3(g) NH3 = NH3 - log_k 1.770 - delta_h -8.170 kcal + log_k 1.77 + delta_h -8.17 kcal Melanterite FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2 - log_k -2.209 - delta_h 4.910 kcal - -analytic 1.447 -0.004153 0.0 0.0 -214949.0 + log_k -2.209 + delta_h 4.91 kcal + -analytic 1.447 -0.004153 0 0 -214949 Alunite - KAl3(SO4)2(OH)6 + 6 H3O+ = K+ + 3 Al+3 + 2 SO4-2 + 12H2O - log_k -1.400 - delta_h -50.250 kcal + KAl3(SO4)2(OH)6 + 6 H3O+ = K+ + 3 Al+3 + 2 SO4-2 + 12 H2O + log_k -1.4 + delta_h -50.25 kcal Jarosite-K KFe3(SO4)2(OH)6 + 6 H3O+ = 3 Fe+3 + 12 H2O + K+ + 2 SO4-2 - log_k -9.210 - delta_h -31.280 kcal + log_k -9.21 + delta_h -31.28 kcal EXCHANGE_MASTER_SPECIES - X X- + X X- EXCHANGE_SPECIES X- = X- - log_k 0.0 + log_k 0 Na+ + X- = NaX - log_k 0.0 - -gamma 4.0 0.075 + log_k 0 + -gamma 4 0.075 K+ + X- = KX - log_k 0.7 - -gamma 3.5 0.015 - delta_h -4.3 # Jardine & Sparks, 1984 + log_k 0.7 + -gamma 3.5 0.015 + delta_h -4.3 # Jardine & Sparks, 1984 NH4+ + X- = NH4X - log_k 0.6 - -gamma 2.5 0.0 - delta_h -2.4 # Laudelout et al., 1968 + log_k 0.6 + -gamma 2.5 0 + delta_h -2.4 # Laudelout et al., 1968 - Ca+2 + 2X- = CaX2 - log_k 0.8 - -gamma 5.0 0.165 - delta_h 7.2 # Van Bladel & Gheyl, 1980 + Ca+2 + 2 X- = CaX2 + log_k 0.8 + -gamma 5 0.165 + delta_h 7.2 # Van Bladel & Gheyl, 1980 - Mg+2 + 2X- = MgX2 - log_k 0.6 - -gamma 5.5 0.2 - delta_h 7.4 # Laudelout et al., 1968 + Mg+2 + 2 X- = MgX2 + log_k 0.6 + -gamma 5.5 0.2 + delta_h 7.4 # Laudelout et al., 1968 - Fe+2 + 2X- = FeX2 - log_k 0.44 - -gamma 6.0 0.0 + Fe+2 + 2 X- = FeX2 + log_k 0.44 + -gamma 6 0 - Al+3 + 3X- = AlX3 - log_k 0.41 - -gamma 9.0 0.0 + Al+3 + 3 X- = AlX3 + log_k 0.41 + -gamma 9 0 - AlOH+2 + 2X- = AlOHX2 - log_k 0.89 - -gamma 0.0 0.0 + AlOH+2 + 2 X- = AlOHX2 + log_k 0.89 + -gamma 0 0 SURFACE_MASTER_SPECIES - Hfo_s Hfo_sOH - Hfo_w Hfo_wOH + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH SURFACE_SPECIES # All surface data from @@ -743,24 +747,24 @@ SURFACE_SPECIES # strong binding site--Hfo_s, Hfo_sOH = Hfo_sOH - log_k 0.0 + log_k 0 - Hfo_sOH + H3O+ = Hfo_sOH2+ + H2O - log_k 7.29 # = pKa1,int + Hfo_sOH + H3O+ = Hfo_sOH2+ + H2O + log_k 7.29 # = pKa1,int Hfo_sOH + H2O = Hfo_sO- + H3O+ - log_k -8.93 # = -pKa2,int + log_k -8.93 # = -pKa2,int # weak binding site--Hfo_w Hfo_wOH = Hfo_wOH - log_k 0.0 + log_k 0 - Hfo_wOH + H3O+ = Hfo_wOH2+ + H2O - log_k 7.29 # = pKa1,int + Hfo_wOH + H3O+ = Hfo_wOH2+ + H2O + log_k 7.29 # = pKa1,int Hfo_wOH + H2O = Hfo_wO- + H3O+ - log_k -8.93 # = -pKa2,int + log_k -8.93 # = -pKa2,int ############################################### # CATIONS # @@ -770,7 +774,7 @@ SURFACE_SPECIES # # Calcium Hfo_sOH + Ca+2 = Hfo_sOHCa+2 - log_k 4.97 + log_k 4.97 Hfo_wOH + Ca+2 + H2O = Hfo_wOCa+ + H3O+ log_k -5.85 @@ -789,12 +793,12 @@ SURFACE_SPECIES # Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, subm. Hfo_sOH + Fe+2 + H2O = Hfo_sOFe+ + H3O+ - log_k -0.95 + log_k -0.95 # Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M Hfo_wOH + Fe+2 + H2O = Hfo_wOFe+ + H3O+ log_k -2.98 - Hfo_wOH + Fe+2 + 3H2O = Hfo_wOFeOH + 2H3O+ + Hfo_wOH + Fe+2 + 3 H2O = Hfo_wOFeOH + 2 H3O+ log_k -11.55 ############################################### @@ -804,38 +808,38 @@ SURFACE_SPECIES # Anions from table 10.6 # # Phosphate - Hfo_wOH + PO4-3 + 3 H3O+ = Hfo_wH2PO4 + 4H2O - log_k 31.29 + Hfo_wOH + PO4-3 + 3 H3O+ = Hfo_wH2PO4 + 4 H2O + log_k 31.29 - Hfo_wOH + PO4-3 + 2 H3O+ = Hfo_wHPO4- + 3H2O - log_k 25.39 + Hfo_wOH + PO4-3 + 2 H3O+ = Hfo_wHPO4- + 3 H2O + log_k 25.39 - Hfo_wOH + PO4-3 + H3O+ = Hfo_wPO4-2 + 2H2O - log_k 17.72 + Hfo_wOH + PO4-3 + H3O+ = Hfo_wPO4-2 + 2 H2O + log_k 17.72 # # Anions from table 10.7 # # Sulfate - Hfo_wOH + SO4-2 + H3O+ = Hfo_wSO4- + 2H2O - log_k 7.78 + Hfo_wOH + SO4-2 + H3O+ = Hfo_wSO4- + 2 H2O + log_k 7.78 Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 - log_k 0.79 + log_k 0.79 # # Derived constants table 10.10 # - Hfo_wOH + F- + H3O+ = Hfo_wF + 2H2O - log_k 8.7 + Hfo_wOH + F- + H3O+ = Hfo_wF + 2 H2O + log_k 8.7 Hfo_wOH + F- = Hfo_wOHF- - log_k 1.6 + log_k 1.6 # # Carbonate: Van Geen et al., 1994 reoptimized for HFO # 0.15 g HFO/L has 0.344 mM sites == 2 g of Van Geen's Goethite/L # # Hfo_wOH + CO3-2 + H3O+ = Hfo_wCO3- + 2H2O # log_k 12.56 -# +# # Hfo_wOH + CO3-2 + 2 H3O+= Hfo_wHCO3 + 3 H2O # log_k 20.62 @@ -850,641 +854,641 @@ SURFACE_SPECIES ############################################################################################### SOLUTION_MASTER_SPECIES ############################################################################################### -D D2O 0 D 2 -D(1) D2O 0 D -D(0) HD 0 D -T HTO 0 T 3 -T(1) HTO 0 T -T(0) HT 0 T -[18O] H2[18O] 0 [18O] 18 -[18O](-2) H2[18O] 0 [18O] 18 -[18O](0) O[18O] 0 [18O] 18 -[13C] [13C]O2 0 [13C] 13 -[13C](4) [13C]O2 0 [13C] -[13C](-4) [13C]H4 0 [13C] -[14C] [14C]O2 0 [14C] 14 -[14C](4) [14C]O2 0 [14C] -[14C](-4) [14C]H4 0 [14C] -[34S] [34S]O4-2 0 [34S] 33.967 -[34S](6) [34S]O4-2 0 [34S] -[34S](-2) H[34S]- 0 [34S] -[15N] [15N]O3- 0 [15N] 15.00010897312 -[15N](5) [15N]O3- 0 [15N] -[15N](3) [15N]O2- 0 [15N] -[15N](0) N[15N] 0 [15N] -[15N](-3) [15N]H4+ 0 [15N] +D D2O 0 D 2 +D(1) D2O 0 D +D(0) HD 0 D +T HTO 0 T 3 +T(1) HTO 0 T +T(0) HT 0 T +[18O] H2[18O] 0 [18O] 18 +[18O](-2) H2[18O] 0 [18O] 18 +[18O](0) O[18O] 0 [18O] 18 +[13C] [13C]O2 0 [13C] 13 +[13C](4) [13C]O2 0 [13C] +[13C](-4) [13C]H4 0 [13C] +[14C] [14C]O2 0 [14C] 14 +[14C](4) [14C]O2 0 [14C] +[14C](-4) [14C]H4 0 [14C] +[34S] [34S]O4-2 0 [34S] 33.967 +[34S](6) [34S]O4-2 0 [34S] +[34S](-2) H[34S]- 0 [34S] +[15N] [15N]O3- 0 [15N] 15.00010897312 +[15N](5) [15N]O3- 0 [15N] +[15N](3) [15N]O2- 0 [15N] +[15N](0) N[15N] 0 [15N] +[15N](-3) [15N]H4+ 0 [15N] ############################################################################################### ISOTOPES ############################################################################################### H - -isotope D permil 155.76e-6 # VSMOW (Clark and Fritz, 1997) - -isotope T TU 1e-18 # Solomon and Cook, in eds, Cook and Herczeg, 2000 + -isotope D permil 155.76e-6 # VSMOW (Clark and Fritz, 1997) + -isotope T TU 1e-18 # Solomon and Cook, in eds, Cook and Herczeg, 2000 H(0) - -isotope D(0) permil 155.76e-6 # VSMOW (Clark and Fritz, 1997) - -isotope T(0) TU 1e-18 # Solomon and Cook, in eds, Cook and Herczeg, 2000 + -isotope D(0) permil 155.76e-6 # VSMOW (Clark and Fritz, 1997) + -isotope T(0) TU 1e-18 # Solomon and Cook, in eds, Cook and Herczeg, 2000 # 1 THO in 10^18 H2O # -isotope T pCi/L 3.125e-18 # #1e-18/3.2 = T/mol H2O -C - -isotope [13C] permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite +C + -isotope [13C] permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite # Chang and Li, 1990, Chinese Science Bulletin - -isotope [13C](4) permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite + -isotope [13C](4) permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite # Chang and Li, 1990, Chinese Science Bulletin - -isotope [13C](-4) permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite - -isotope [14C] pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon - -isotope [14C](4) pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon + -isotope [13C](-4) permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite + -isotope [14C] pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon + -isotope [14C](4) pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon # 13.56 Modern Carbon dpm (Kalin, in eds, Cook and Herczeg, 2000) - -isotope [14C](-4) pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon -C(4) - -isotope [13C](4) permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite + -isotope [14C](-4) pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon +C(4) + -isotope [13C](4) permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite # Chang and Li, 1990, Chinese Science Bulletin - -isotope [14C](4) pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon + -isotope [14C](4) pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon # 13.56 Modern Carbon dpm (Kalin, in eds, Cook and Herczeg, 2000) # 13.56 Modern Carbon dpm (Kalin, in eds, Cook and Herczeg, 2000) -C(-4) - -isotope [13C](-4) permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite - -isotope [14C](-4) pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon +C(-4) + -isotope [13C](-4) permil 0.0111802 # VPDB, Vienna Pee Dee Belemnite + -isotope [14C](-4) pmc 1.175887709e-12 # Mole fraction of 14C in Modern Carbon # 14C calculation # # lambda = ln(2)/(5730 yrs * 3.15576e7 sec/yr) - # mole/g carbon = -(dn/dt)/lambda = 0.226 dps / 3.8332476e-12 / 6.022136736e23 + # mole/g carbon = -(dn/dt)/lambda = 0.226 dps / 3.8332476e-12 / 6.022136736e23 # mole C/g C NBS Oxalic Acid with 13C = -19.3: 0.08325783313 # mole 14C/mol Modern Carbon mol/g carbon/ (mole C/g C) = 1.175887709e-12 # O - -isotope [18O] permil 2005.2e-6 # VSMOW (Clark and Fritz, 1997) - -isotope [18O](0) permil 2005.2e-6 # VSMOW (Clark and Fritz, 1997) + -isotope [18O] permil 2005.2e-6 # VSMOW (Clark and Fritz, 1997) + -isotope [18O](0) permil 2005.2e-6 # VSMOW (Clark and Fritz, 1997) O(0) - -isotope [18O](0) permil 2005.2e-6 # VSMOW (Clark and Fritz, 1997) + -isotope [18O](0) permil 2005.2e-6 # VSMOW (Clark and Fritz, 1997) S # Coplen and others, 2002 - -isotope [34S] permil 0.04416264 # VCDT, Vienna Canyon Diablo Troilite - -isotope [34S](6) permil 0.04416264 # VCDT - -isotope [34S](-2) permil 0.04416264 # VCDT + -isotope [34S] permil 0.04416264 # VCDT, Vienna Canyon Diablo Troilite + -isotope [34S](6) permil 0.04416264 # VCDT + -isotope [34S](-2) permil 0.04416264 # VCDT S(6) - -isotope [34S](6) permil 0.04416264 # VCDT + -isotope [34S](6) permil 0.04416264 # VCDT S(-2) - -isotope [34S](-2) permil 0.04416264 # VCDT + -isotope [34S](-2) permil 0.04416264 # VCDT N # Coplen and others, 2002 - -isotope [15N] permil 0.003676867 # Air - -isotope [15N](5) permil 0.003676867 # Air - -isotope [15N](3) permil 0.003676867 # Air - -isotope [15N](0) permil 0.003676867 # Air - -isotope [15N](-3) permil 0.003676867 # Air + -isotope [15N] permil 0.003676867 # Air + -isotope [15N](5) permil 0.003676867 # Air + -isotope [15N](3) permil 0.003676867 # Air + -isotope [15N](0) permil 0.003676867 # Air + -isotope [15N](-3) permil 0.003676867 # Air N(5) - -isotope [15N](5) permil 0.003676867 # Air + -isotope [15N](5) permil 0.003676867 # Air N(3) - -isotope [15N](3) permil 0.003676867 # Air + -isotope [15N](3) permil 0.003676867 # Air N(0) - -isotope [15N](0) permil 0.003676867 # Air + -isotope [15N](0) permil 0.003676867 # Air N(-3) - -isotope [15N](-3) permil 0.003676867 # Air + -isotope [15N](-3) permil 0.003676867 # Air ############################################################################################### ISOTOPE_RATIOS ############################################################################################### # # Total aqueous ratios # - R(D) D - R(T) T - R(18O) [18O] - R(13C) [13C] - R(14C) [14C] - R(15N) [15N] - R(34S) [34S] + R(D) D + R(T) T + R(18O) [18O] + R(13C) [13C] + R(14C) [14C] + R(15N) [15N] + R(34S) [34S] # H2O(l) ratios - R(D)_H2O(l) D - R(T)_H2O(l) T - R(18O)_H2O(l) [18O] + R(D)_H2O(l) D + R(T)_H2O(l) T + R(18O)_H2O(l) [18O] # OH- ratios - R(D)_OH- D - R(T)_OH- T - R(18O)_OH- [18O] + R(D)_OH- D + R(T)_OH- T + R(18O)_OH- [18O] # H3O+ ratios - R(D)_H3O+ D - R(T)_H3O+ T - R(18O)_H3O+ [18O] + R(D)_H3O+ D + R(T)_H3O+ T + R(18O)_H3O+ [18O] # O2(aq) ratios - R(18O)_O2(aq) [18O] + R(18O)_O2(aq) [18O] # H2(aq) ratios - R(D)_H2(aq) D - R(T)_H2(aq) T + R(D)_H2(aq) D + R(T)_H2(aq) T # CO2(aq) ratios - R(13C)_CO2(aq) [13C] - R(14C)_CO2(aq) [14C] - R(18O)_CO2(aq) [18O] + R(13C)_CO2(aq) [13C] + R(14C)_CO2(aq) [14C] + R(18O)_CO2(aq) [18O] # HCO3- ratios - R(D)_HCO3- D - R(T)_HCO3- T - R(18O)_HCO3- [18O] - R(13C)_HCO3- [13C] - R(14C)_HCO3- [14C] + R(D)_HCO3- D + R(T)_HCO3- T + R(18O)_HCO3- [18O] + R(13C)_HCO3- [13C] + R(14C)_HCO3- [14C] # CO3-2 ratios - R(18O)_CO3-2 [18O] - R(13C)_CO3-2 [13C] - R(14C)_CO3-2 [14C] + R(18O)_CO3-2 [18O] + R(13C)_CO3-2 [13C] + R(14C)_CO3-2 [14C] # CH4(aq) ratios - R(D)_CH4(aq) D - R(T)_CH4(aq) T - R(13C)_CH4(aq) [13C] - R(14C)_CH4(aq) [14C] + R(D)_CH4(aq) D + R(T)_CH4(aq) T + R(13C)_CH4(aq) [13C] + R(14C)_CH4(aq) [14C] # SO4-2 ratios - R(34S)_SO4-2 [34S] + R(34S)_SO4-2 [34S] # HSO4- ratios - R(D)_HSO4- D - R(T)_HSO4- T - R(34S)_HSO4- [34S] + R(D)_HSO4- D + R(T)_HSO4- T + R(34S)_HSO4- [34S] # S-2 ratios - R(34S)_S-2 [34S] + R(34S)_S-2 [34S] # HS- ratios - R(D)_HS- D - R(T)_HS- T - R(34S)_HS- [34S] + R(D)_HS- D + R(T)_HS- T + R(34S)_HS- [34S] # H2S ratios - R(D)_H2S(aq) D - R(T)_H2S(aq) T - R(34S)_H2S(aq) [34S] + R(D)_H2S(aq) D + R(T)_H2S(aq) T + R(34S)_H2S(aq) [34S] # NO3- ratios - R(15N)_NO3- [15N] + R(15N)_NO3- [15N] # NO2- ratios - R(15N)_NO2- [15N] + R(15N)_NO2- [15N] # N2(aq) ratios - R(15N)_N2(aq) [15N] + R(15N)_N2(aq) [15N] # NH3(aq) ratios - R(D)_NH3(aq) D - R(T)_NH3(aq) T - R(15N)_NH3(aq) [15N] + R(D)_NH3(aq) D + R(T)_NH3(aq) T + R(15N)_NH3(aq) [15N] # NH4+ ratios - R(D)_NH4+ D - R(T)_NH4+ T - R(15N)_NH4+ [15N] + R(D)_NH4+ D + R(T)_NH4+ T + R(15N)_NH4+ [15N] # # Ratios for minerals and gases # # H2O(g) ratios - R(D)_H2O(g) D - R(T)_H2O(g) T - R(18O)_H2O(g) [18O] + R(D)_H2O(g) D + R(T)_H2O(g) T + R(18O)_H2O(g) [18O] # O2(g) ratios - R(18O)_O2(g) [18O] + R(18O)_O2(g) [18O] # H2(g) ratios - R(D)_H2(g) D - R(T)_H2(g) T + R(D)_H2(g) D + R(T)_H2(g) T # CO2(g) ratios - R(18O)_CO2(g) [18O] - R(13C)_CO2(g) [13C] - R(14C)_CO2(g) [14C] + R(18O)_CO2(g) [18O] + R(13C)_CO2(g) [13C] + R(14C)_CO2(g) [14C] # Calcite ratios - R(18O)_Calcite [18O] - R(13C)_Calcite [13C] - R(14C)_Calcite [14C] + R(18O)_Calcite [18O] + R(13C)_Calcite [13C] + R(14C)_Calcite [14C] # Pyrite ratios - R(34S)_Pyrite [34S] + R(34S)_Pyrite [34S] # CH4(g) ratios - R(D)_CH4(g) D - R(T)_CH4(g) T - R(13C)_CH4(g) [13C] - R(14C)_CH4(g) [14C] + R(D)_CH4(g) D + R(T)_CH4(g) T + R(13C)_CH4(g) [13C] + R(14C)_CH4(g) [14C] # H2S(g) ratios - R(D)_H2S(g) D - R(T)_H2S(g) T - R(34S)_H2S(g) [34S] + R(D)_H2S(g) D + R(T)_H2S(g) T + R(34S)_H2S(g) [34S] # Gypsum ratios - R(34S)_Gypsum [34S] + R(34S)_Gypsum [34S] # Anhydrite ratios - R(34S)_Anhydrite [34S] + R(34S)_Anhydrite [34S] # N2(g) ratios - R(15N)_N2(g) [15N] + R(15N)_N2(g) [15N] # NH3(g) ratios - R(D)_NH3(g) D - R(T)_NH3(g) T - R(15N)_NH3(g) [15N] + R(D)_NH3(g) D + R(T)_NH3(g) T + R(15N)_NH3(g) [15N] ISOTOPE_ALPHAS # OH- - Alpha_D_OH-/H2O(l) Log_alpha_D_OH-/H2O(l) - Alpha_T_OH-/H2O(l) Log_alpha_T_OH-/H2O(l) - Alpha_18O_OH-/H2O(l) Log_alpha_18O_OH-/H2O(l) + Alpha_D_OH-/H2O(l) Log_alpha_D_OH-/H2O(l) + Alpha_T_OH-/H2O(l) Log_alpha_T_OH-/H2O(l) + Alpha_18O_OH-/H2O(l) Log_alpha_18O_OH-/H2O(l) # H3O+ - Alpha_D_H3O+/H2O(l) Log_alpha_D_H3O+/H2O(l) - Alpha_T_H3O+/H2O(l) Log_alpha_T_H3O+/H2O(l) - Alpha_18O_H3O+/H2O(l) Log_alpha_18O_H3O+/H2O(l) + Alpha_D_H3O+/H2O(l) Log_alpha_D_H3O+/H2O(l) + Alpha_T_H3O+/H2O(l) Log_alpha_T_H3O+/H2O(l) + Alpha_18O_H3O+/H2O(l) Log_alpha_18O_H3O+/H2O(l) # O2(aq) - Alpha_18O_O2(aq)/H2O(l) Log_alpha_18O_O2(aq)/H2O(l) + Alpha_18O_O2(aq)/H2O(l) Log_alpha_18O_O2(aq)/H2O(l) # H2(aq) - Alpha_D_H2(aq)/H2O(l) Log_alpha_D_H2(aq)/H2O(l) - Alpha_T_H2(aq)/H2O(l) Log_alpha_T_H2(aq)/H2O(l) + Alpha_D_H2(aq)/H2O(l) Log_alpha_D_H2(aq)/H2O(l) + Alpha_T_H2(aq)/H2O(l) Log_alpha_T_H2(aq)/H2O(l) # CO2(aq) - Alpha_18O_CO2(aq)/H2O(l) Log_alpha_18O_CO2(aq)/H2O(l) - Alpha_13C_CO2(aq)/CO2(g) Log_alpha_13C_CO2(aq)/CO2(g) - Alpha_14C_CO2(aq)/CO2(g) Log_alpha_14C_CO2(aq)/CO2(g) + Alpha_18O_CO2(aq)/H2O(l) Log_alpha_18O_CO2(aq)/H2O(l) + Alpha_13C_CO2(aq)/CO2(g) Log_alpha_13C_CO2(aq)/CO2(g) + Alpha_14C_CO2(aq)/CO2(g) Log_alpha_14C_CO2(aq)/CO2(g) # HCO3- - Alpha_D_HCO3-/H2O(l) Log_alpha_D_HCO3-/H2O(l) - Alpha_T_HCO3-/H2O(l) Log_alpha_T_HCO3-/H2O(l) - Alpha_18O_HCO3-/H2O(l) Log_alpha_18O_HCO3-/H2O(l) - Alpha_13C_HCO3-/CO2(aq) Log_alpha_13C_HCO3-/CO2(aq) - Alpha_14C_HCO3-/CO2(aq) Log_alpha_14C_HCO3-/CO2(aq) - Alpha_13C_HCO3-/CO2(g) Log_alpha_13C_HCO3-/CO2(g) - Alpha_14C_HCO3-/CO2(g) Log_alpha_14C_HCO3-/CO2(g) + Alpha_D_HCO3-/H2O(l) Log_alpha_D_HCO3-/H2O(l) + Alpha_T_HCO3-/H2O(l) Log_alpha_T_HCO3-/H2O(l) + Alpha_18O_HCO3-/H2O(l) Log_alpha_18O_HCO3-/H2O(l) + Alpha_13C_HCO3-/CO2(aq) Log_alpha_13C_HCO3-/CO2(aq) + Alpha_14C_HCO3-/CO2(aq) Log_alpha_14C_HCO3-/CO2(aq) + Alpha_13C_HCO3-/CO2(g) Log_alpha_13C_HCO3-/CO2(g) + Alpha_14C_HCO3-/CO2(g) Log_alpha_14C_HCO3-/CO2(g) # CO3-2 - Alpha_18O_CO3-2/H2O(l) Log_alpha_18O_CO3-2/H2O(l) - Alpha_13C_CO3-2/CO2(aq) Log_alpha_13C_CO3-2/CO2(aq) - Alpha_14C_CO3-2/CO2(aq) Log_alpha_14C_CO3-2/CO2(aq) - Alpha_13C_CO3-2/CO2(g) Log_alpha_13C_CO3-2/CO2(g) - Alpha_14C_CO3-2/CO2(g) Log_alpha_14C_CO3-2/CO2(g) + Alpha_18O_CO3-2/H2O(l) Log_alpha_18O_CO3-2/H2O(l) + Alpha_13C_CO3-2/CO2(aq) Log_alpha_13C_CO3-2/CO2(aq) + Alpha_14C_CO3-2/CO2(aq) Log_alpha_14C_CO3-2/CO2(aq) + Alpha_13C_CO3-2/CO2(g) Log_alpha_13C_CO3-2/CO2(g) + Alpha_14C_CO3-2/CO2(g) Log_alpha_14C_CO3-2/CO2(g) # CH4(aq) - Alpha_D_CH4(aq)/H2O(l) Log_alpha_D_CH4(aq)/H2O(l) - Alpha_T_CH4(aq)/H2O(l) Log_alpha_T_CH4(aq)/H2O(l) - Alpha_13C_CH4(aq)/CO2(aq) Log_alpha_13C_CH4(aq)/CO2(aq) - Alpha_14C_CH4(aq)/CO2(aq) Log_alpha_14C_CH4(aq)/CO2(aq) + Alpha_D_CH4(aq)/H2O(l) Log_alpha_D_CH4(aq)/H2O(l) + Alpha_T_CH4(aq)/H2O(l) Log_alpha_T_CH4(aq)/H2O(l) + Alpha_13C_CH4(aq)/CO2(aq) Log_alpha_13C_CH4(aq)/CO2(aq) + Alpha_14C_CH4(aq)/CO2(aq) Log_alpha_14C_CH4(aq)/CO2(aq) # HSO4- - Alpha_D_HSO4-/H2O(l) Log_alpha_D_HSO4-/H2O(l) - Alpha_T_HSO4-/H2O(l) Log_alpha_T_HSO4-/H2O(l) - Alpha_34S_HSO4-/SO4-2 Log_alpha_34S_HSO4-/SO4-2 + Alpha_D_HSO4-/H2O(l) Log_alpha_D_HSO4-/H2O(l) + Alpha_T_HSO4-/H2O(l) Log_alpha_T_HSO4-/H2O(l) + Alpha_34S_HSO4-/SO4-2 Log_alpha_34S_HSO4-/SO4-2 # S-2 - Alpha_34S_S-2/HS- Log_alpha_34S_S-2/HS- + Alpha_34S_S-2/HS- Log_alpha_34S_S-2/HS- # HS- - Alpha_D_HS-/H2O(l) Log_alpha_D_HS-/H2O(l) - Alpha_T_HS-/H2O(l) Log_alpha_T_HS-/H2O(l) - Alpha_34S_HS-/SO4-2 Log_alpha_34S_HS-/SO4-2 + Alpha_D_HS-/H2O(l) Log_alpha_D_HS-/H2O(l) + Alpha_T_HS-/H2O(l) Log_alpha_T_HS-/H2O(l) + Alpha_34S_HS-/SO4-2 Log_alpha_34S_HS-/SO4-2 # H2S - Alpha_D_H2S(aq)/H2O(l) Log_alpha_D_H2S(aq)/H2O(l) - Alpha_T_H2S(aq)/H2O(l) Log_alpha_T_H2S(aq)/H2O(l) - Alpha_34S_H2S(aq)/HS- Log_alpha_34S_H2S(aq)/HS- + Alpha_D_H2S(aq)/H2O(l) Log_alpha_D_H2S(aq)/H2O(l) + Alpha_T_H2S(aq)/H2O(l) Log_alpha_T_H2S(aq)/H2O(l) + Alpha_34S_H2S(aq)/HS- Log_alpha_34S_H2S(aq)/HS- # NO2- - Alpha_15N_NO2-/NO3- Log_alpha_15N_NO2-/NO3- + Alpha_15N_NO2-/NO3- Log_alpha_15N_NO2-/NO3- # N2(aq) - Alpha_15N_N2(aq)/NO3- Log_alpha_15N_N2(aq)/NO3- + Alpha_15N_N2(aq)/NO3- Log_alpha_15N_N2(aq)/NO3- # NH3(aq) - Alpha_D_NH3(aq)/H2O(l) Log_alpha_D_NH3(aq)/H2O(l) - Alpha_T_NH3(aq)/H2O(l) Log_alpha_T_NH3(aq)/H2O(l) - Alpha_15N_NH3(aq)/NO3- Log_alpha_15N_NH3(aq)/NO3- + Alpha_D_NH3(aq)/H2O(l) Log_alpha_D_NH3(aq)/H2O(l) + Alpha_T_NH3(aq)/H2O(l) Log_alpha_T_NH3(aq)/H2O(l) + Alpha_15N_NH3(aq)/NO3- Log_alpha_15N_NH3(aq)/NO3- # NH4+ - Alpha_D_NH4+/H2O(l) Log_alpha_D_NH4+/H2O(l) - Alpha_T_NH4+/H2O(l) Log_alpha_T_NH4+/H2O(l) - Alpha_15N_NH4+/NH3(aq) Log_alpha_15N_NH4+/NH3(aq) + Alpha_D_NH4+/H2O(l) Log_alpha_D_NH4+/H2O(l) + Alpha_T_NH4+/H2O(l) Log_alpha_T_NH4+/H2O(l) + Alpha_15N_NH4+/NH3(aq) Log_alpha_15N_NH4+/NH3(aq) # H2O(g) - Alpha_D_H2O(g)/H2O(l) Log_alpha_D_H2O(g)/H2O(l) - Alpha_T_H2O(g)/H2O(l) Log_alpha_T_H2O(g)/H2O(l) - Alpha_18O_H2O(g)/H2O(l) Log_alpha_18O_H2O(g)/H2O(l) + Alpha_D_H2O(g)/H2O(l) Log_alpha_D_H2O(g)/H2O(l) + Alpha_T_H2O(g)/H2O(l) Log_alpha_T_H2O(g)/H2O(l) + Alpha_18O_H2O(g)/H2O(l) Log_alpha_18O_H2O(g)/H2O(l) # O2(g) - Alpha_18O_O2(g)/H2O(l) Log_alpha_18O_O2(g)/H2O(l) #? + Alpha_18O_O2(g)/H2O(l) Log_alpha_18O_O2(g)/H2O(l) #? # H2(g) - Alpha_D_H2(g)/H2O(l) Log_alpha_D_H2(g)/H2O(l) #? - Alpha_T_H2(g)/H2O(l) Log_alpha_T_H2(g)/H2O(l) #? + Alpha_D_H2(g)/H2O(l) Log_alpha_D_H2(g)/H2O(l) #? + Alpha_T_H2(g)/H2O(l) Log_alpha_T_H2(g)/H2O(l) #? # CO2(g) - Alpha_18O_CO2(g)/H2O(l) Log_alpha_18O_CO2(g)/H2O(l) - Alpha_13C_CO2(g)/CO2(aq) Log_alpha_13C_CO2(g)/CO2(aq) - Alpha_14C_CO2(g)/CO2(aq) Log_alpha_14C_CO2(g)/CO2(aq) + Alpha_18O_CO2(g)/H2O(l) Log_alpha_18O_CO2(g)/H2O(l) + Alpha_13C_CO2(g)/CO2(aq) Log_alpha_13C_CO2(g)/CO2(aq) + Alpha_14C_CO2(g)/CO2(aq) Log_alpha_14C_CO2(g)/CO2(aq) # Calcite - Alpha_18O_Calcite/H2O(l) Log_alpha_18O_Calcite/H2O(l) - Alpha_13C_Calcite/CO2(aq) Log_alpha_13C_Calcite/CO2(aq) - Alpha_13C_Calcite/CO2(g) Log_alpha_13C_Calcite/CO2(g) - Alpha_14C_Calcite/CO2(aq) Log_alpha_14C_Calcite/CO2(aq) - Alpha_14C_Calcite/CO2(g) Log_alpha_14C_Calcite/CO2(g) + Alpha_18O_Calcite/H2O(l) Log_alpha_18O_Calcite/H2O(l) + Alpha_13C_Calcite/CO2(aq) Log_alpha_13C_Calcite/CO2(aq) + Alpha_13C_Calcite/CO2(g) Log_alpha_13C_Calcite/CO2(g) + Alpha_14C_Calcite/CO2(aq) Log_alpha_14C_Calcite/CO2(aq) + Alpha_14C_Calcite/CO2(g) Log_alpha_14C_Calcite/CO2(g) # Pyrite - Alpha_34S_Pyrite/HS- Log_alpha_34S_Pyrite/HS- + Alpha_34S_Pyrite/HS- Log_alpha_34S_Pyrite/HS- # CH4(g) - Alpha_D_CH4(g)/H2O(l) Log_alpha_D_CH4(g)/H2O(l) - Alpha_T_CH4(g)/H2O(l) Log_alpha_T_CH4(g)/H2O(l) - Alpha_13C_CH4(g)/CO2(aq) Log_alpha_13C_CH4(g)/CO2(aq) #? - Alpha_14C_CH4(g)/CO2(aq) Log_alpha_14C_CH4(g)/CO2(aq) #? + Alpha_D_CH4(g)/H2O(l) Log_alpha_D_CH4(g)/H2O(l) + Alpha_T_CH4(g)/H2O(l) Log_alpha_T_CH4(g)/H2O(l) + Alpha_13C_CH4(g)/CO2(aq) Log_alpha_13C_CH4(g)/CO2(aq) #? + Alpha_14C_CH4(g)/CO2(aq) Log_alpha_14C_CH4(g)/CO2(aq) #? # H2S(g) - Alpha_D_H2S(g)/H2S(aq) Log_alpha_D_H2S(g)/H2S(aq) - Alpha_T_H2S(g)/H2S(aq) Log_alpha_T_H2S(g)/H2S(aq) - Alpha_34S_H2S(g)/H2S(aq) Log_alpha_34S_H2S(g)/H2S(aq) + Alpha_D_H2S(g)/H2S(aq) Log_alpha_D_H2S(g)/H2S(aq) + Alpha_T_H2S(g)/H2S(aq) Log_alpha_T_H2S(g)/H2S(aq) + Alpha_34S_H2S(g)/H2S(aq) Log_alpha_34S_H2S(g)/H2S(aq) # Gypsum - Alpha_34S_Gypsum/SO4-2 Log_alpha_34S_Gypsum/SO4-2 + Alpha_34S_Gypsum/SO4-2 Log_alpha_34S_Gypsum/SO4-2 # Anhydrite - Alpha_34S_Anhydrite/SO4-2 Log_alpha_34S_Anhydrite/SO4-2 + Alpha_34S_Anhydrite/SO4-2 Log_alpha_34S_Anhydrite/SO4-2 # N2(g) - Alpha_15N_N2(g)/N2(aq) Log_alpha_15N_N2(g)/N2(aq) + Alpha_15N_N2(g)/N2(aq) Log_alpha_15N_N2(g)/N2(aq) # NH3(g) - Alpha_D_NH3(g)/H2O(l) Log_alpha_D_NH3(g)/H2O(l) + Alpha_D_NH3(g)/H2O(l) Log_alpha_D_NH3(g)/H2O(l) #Alpha_T_NH3(g)/H2O(l) Log_alpha_T_NH3(g)/H2O(l) - Alpha_15N_NH3(g)/NH3(aq) Log_alpha_15N_NH3(g)/NH3(aq) + Alpha_15N_NH3(g)/NH3(aq) Log_alpha_15N_NH3(g)/NH3(aq) NAMED_EXPRESSIONS # # OH- fractionation factors # -Log_alpha_D_OH-/H2O(l) # 1000ln(alpha(25C)) = -1435 +Log_alpha_D_OH-/H2O(l) # 1000ln(alpha(25C)) = -1435 # 13.5 C - -ln_alpha1000 -1435.0 + -ln_alpha1000 -1435 -Log_alpha_T_OH-/H2O(l) # 1000ln(alpha(25C)) = -2870 +Log_alpha_T_OH-/H2O(l) # 1000ln(alpha(25C)) = -2870 # 13.5 C - -ln_alpha1000 -2870.0 + -ln_alpha1000 -2870 -Log_alpha_18O_OH-/H2O(l) # 1000ln(alpha(25C)) = -37.8 +Log_alpha_18O_OH-/H2O(l) # 1000ln(alpha(25C)) = -37.8 # 25 C - -ln_alpha1000 -37.777 + -ln_alpha1000 -37.777 # # H3O- fractionation factors # -Log_alpha_D_H3O+/H2O(l) # 1000ln(alpha(25C)) = 40.8 +Log_alpha_D_H3O+/H2O(l) # 1000ln(alpha(25C)) = 40.8 # 13.5 C - -ln_alpha1000 40.82 - -Log_alpha_T_H3O+/H2O(l) # 1000ln(alpha(25C)) = 81.6 + -ln_alpha1000 40.82 + +Log_alpha_T_H3O+/H2O(l) # 1000ln(alpha(25C)) = 81.6 # 13.5 C - -ln_alpha1000 81.64 - -Log_alpha_18O_H3O+/H2O(l) # 1000ln(alpha(25C)) = 22.9 + -ln_alpha1000 81.64 + +Log_alpha_18O_H3O+/H2O(l) # 1000ln(alpha(25C)) = 22.9 # 25 C - -ln_alpha1000 22.86 + -ln_alpha1000 22.86 # # O2(aq) fractionation factors # Log_alpha_18O_O2(aq)/H2O(l) - -ln_alpha1000 0.0 + -ln_alpha1000 0 # # H2(aq) fractionation factors # Log_alpha_D_H2(aq)/H2O(l) - -ln_alpha1000 0 + -ln_alpha1000 0 Log_alpha_T_H2(aq)/H2O(l) - -ln_alpha1000 0 + -ln_alpha1000 0 # # CO2(aq) fractionation factors # -Log_alpha_18O_CO2(aq)/H2O(l) # 1000ln(alpha(25C)) = 41.2 +Log_alpha_18O_CO2(aq)/H2O(l) # 1000ln(alpha(25C)) = 41.2 # 0-100 C - -ln_alpha1000 -21.9285 0.0 19.43596e3 0.0 -0.181115e6 + -ln_alpha1000 -21.9285 0 19.43596e3 0 -0.181115e6 -Log_alpha_13C_CO2(aq)/CO2(g) # 1000ln(alpha(25C)) -0.84 +Log_alpha_13C_CO2(aq)/CO2(g) # 1000ln(alpha(25C)) -0.84 # Deines and others (1974) - -ln_alpha1000 -0.91 0.0 0.0 0.0 .0063e6 + -ln_alpha1000 -0.91 0 0 0 .0063e6 -Log_alpha_14C_CO2(aq)/CO2(g) # 1000ln(alpha(25C)) -0.84 - -add_logk Log_alpha_13C_CO2(aq)/CO2(g) 2 +Log_alpha_14C_CO2(aq)/CO2(g) # 1000ln(alpha(25C)) -0.84 + -add_logk Log_alpha_13C_CO2(aq)/CO2(g) 2 # # HCO3- fractionation factors # -Log_alpha_18O_HCO3-/H2O(l) - -ln_alpha1000 0.0 #? +Log_alpha_18O_HCO3-/H2O(l) + -ln_alpha1000 0 #? Log_alpha_D_HCO3-/H2O(l) - -ln_alpha1000 0.0 + -ln_alpha1000 0 -Log_alpha_T_HCO3-/H2O(l) - -ln_alpha1000 0.0 +Log_alpha_T_HCO3-/H2O(l) + -ln_alpha1000 0 -Log_alpha_13C_HCO3-/CO2(g) # 1000ln(alpha(25C)) = 7.82 +Log_alpha_13C_HCO3-/CO2(g) # 1000ln(alpha(25C)) = 7.82 # Deines and others (1974) - -ln_alpha1000 -4.54 0.0 0.0 0.0 1.099e6 + -ln_alpha1000 -4.54 0 0 0 1.099e6 -Log_alpha_13C_HCO3-/CO2(aq) # 1000ln(alpha(25C)) = 8.7 +Log_alpha_13C_HCO3-/CO2(aq) # 1000ln(alpha(25C)) = 8.7 # 0-100 C # -ln_alpha1000 -3.63 0.0 0.0 0.0 1.0927e6 - -add_logk Log_alpha_13C_HCO3-/CO2(g) 1 - -add_logk Log_alpha_13C_CO2(aq)/CO2(g) -1 + -add_logk Log_alpha_13C_HCO3-/CO2(g) 1 + -add_logk Log_alpha_13C_CO2(aq)/CO2(g) -1 -Log_alpha_14C_HCO3-/CO2(g) # 1000ln(alpha(25C)) = 7.82 +Log_alpha_14C_HCO3-/CO2(g) # 1000ln(alpha(25C)) = 7.82 # Deines and others (1974) - -add_logk Log_alpha_13C_HCO3-/CO2(g) 2 + -add_logk Log_alpha_13C_HCO3-/CO2(g) 2 -Log_alpha_14C_HCO3-/CO2(aq) # 1000ln(alpha(25C)) = 17.3 +Log_alpha_14C_HCO3-/CO2(aq) # 1000ln(alpha(25C)) = 17.3 # 0-100 C # -ln_alpha1000 -7.26 0.0 0.0 0.0 2.1854e6 - -add_logk Log_alpha_14C_HCO3-/CO2(g) 1 - -add_logk Log_alpha_14C_CO2(aq)/CO2(g) -1 + -add_logk Log_alpha_14C_HCO3-/CO2(g) 1 + -add_logk Log_alpha_14C_CO2(aq)/CO2(g) -1 # # CO3-2 fractionation factors # Log_alpha_18O_CO3-2/H2O(l) - -ln_alpha1000 0.0 - -Log_alpha_13C_CO3-2/CO2(g) # 1000ln(alpha(25C)) - # Deines and others (1974) - -ln_alpha1000 -3.4 0.0 0.0 0.0 0.870e6 + -ln_alpha1000 0 -Log_alpha_13C_CO3-2/CO2(aq) # 1000ln(alpha(25C)) +Log_alpha_13C_CO3-2/CO2(g) # 1000ln(alpha(25C)) + # Deines and others (1974) + -ln_alpha1000 -3.4 0 0 0 0.87e6 + +Log_alpha_13C_CO3-2/CO2(aq) # 1000ln(alpha(25C)) # 0-100 C # -ln_alpha1000 -2.49 0.0 0.0 0.0 0.8637e6 - -add_logk Log_alpha_13C_CO3-2/CO2(g) 1 - -add_logk Log_alpha_13C_CO2(aq)/CO2(g) -1 + -add_logk Log_alpha_13C_CO3-2/CO2(g) 1 + -add_logk Log_alpha_13C_CO2(aq)/CO2(g) -1 -Log_alpha_14C_CO3-2/CO2(g) # 1000ln(alpha(25C)) +Log_alpha_14C_CO3-2/CO2(g) # 1000ln(alpha(25C)) # Deines and others (1974) - -add_logk Log_alpha_13C_CO3-2/CO2(g) 2 + -add_logk Log_alpha_13C_CO3-2/CO2(g) 2 -Log_alpha_14C_CO3-2/CO2(aq) # 1000ln(alpha(25C)) - # +Log_alpha_14C_CO3-2/CO2(aq) # 1000ln(alpha(25C)) + # # -ln_alpha1000 -2.49 0.0 0.0 0.0 0.8637e6 - -add_logk Log_alpha_14C_CO3-2/CO2(g) 1 - -add_logk Log_alpha_14C_CO2(aq)/CO2(g) -1 + -add_logk Log_alpha_14C_CO3-2/CO2(g) 1 + -add_logk Log_alpha_14C_CO2(aq)/CO2(g) -1 # # CH4(aq) fractionation factors # Log_alpha_D_CH4(aq)/H2O(l) - -ln_alpha1000 0 + -ln_alpha1000 0 Log_alpha_T_CH4(aq)/H2O(l) - -ln_alpha1000 0 + -ln_alpha1000 0 Log_alpha_13C_CH4(aq)/CO2(aq) - -ln_alpha1000 0 + -ln_alpha1000 0 Log_alpha_14C_CH4(aq)/CO2(aq) - -ln_alpha1000 0 + -ln_alpha1000 0 # -# HSO4- fractionation factors +# HSO4- fractionation factors # Log_alpha_D_HSO4-/H2O(l) - -ln_alpha1000 0 + -ln_alpha1000 0 Log_alpha_T_HSO4-/H2O(l) - -ln_alpha1000 0 - + -ln_alpha1000 0 + Log_alpha_34S_HSO4-/SO4-2 - -ln_alpha1000 0.0 + -ln_alpha1000 0 # # S-2 fractionation factors # Log_alpha_34S_S-2/HS- - -ln_alpha1000 0.0 + -ln_alpha1000 0 # # HS- fractionation factors # Log_alpha_D_HS-/H2O(l) - -ln_alpha1000 0 + -ln_alpha1000 0 Log_alpha_T_HS-/H2O(l) - -ln_alpha1000 0 - + -ln_alpha1000 0 + Log_alpha_34S_HS-/SO4-2 - -ln_alpha1000 0.0 + -ln_alpha1000 0 # # H2S fractionation factors # Log_alpha_D_H2S(aq)/H2O(l) - -ln_alpha1000 0 + -ln_alpha1000 0 Log_alpha_T_H2S(aq)/H2O(l) - -ln_alpha1000 0 - + -ln_alpha1000 0 + Log_alpha_34S_H2S(aq)/HS- - -ln_alpha1000 0.0 + -ln_alpha1000 0 # # NO2- fractionation factors # -Log_alpha_15N_NO2-/NO3- - -ln_alpha1000 0.0 +Log_alpha_15N_NO2-/NO3- + -ln_alpha1000 0 # # N2(aq) fractionation factors -# +# Log_alpha_15N_N2(aq)/NO3- - -ln_alpha1000 0.0 + -ln_alpha1000 0 # # NH3(aq) fractionation factors -# +# Log_alpha_D_NH3(aq)/H2O(l) - -ln_alpha1000 0 + -ln_alpha1000 0 Log_alpha_T_NH3(aq)/H2O(l) - -ln_alpha1000 0 + -ln_alpha1000 0 Log_alpha_15N_NH3(aq)/NO3- - -ln_alpha1000 0 + -ln_alpha1000 0 # # NH4+ fractionation factors -# +# Log_alpha_D_NH4+/H2O(l) - -ln_alpha1000 0 + -ln_alpha1000 0 Log_alpha_T_NH4+/H2O(l) - -ln_alpha1000 0 - + -ln_alpha1000 0 + Log_alpha_15N_NH4+/NH3(aq) - -ln_alpha1000 0 + -ln_alpha1000 0 # # H2O(g) fractionation factors # -Log_alpha_D_H2O(g)/H2O(l) # 1000ln(alpha(25C)) = -76.4 +Log_alpha_D_H2O(g)/H2O(l) # 1000ln(alpha(25C)) = -76.4 # 0-100 C - -ln_alpha1000 -52.612 0.0 76.248e3 0.0 -24.844e6 + -ln_alpha1000 -52.612 0 76.248e3 0 -24.844e6 -Log_alpha_T_H2O(g)/H2O(l) # 1000ln(alpha(25C)) = -152.7 +Log_alpha_T_H2O(g)/H2O(l) # 1000ln(alpha(25C)) = -152.7 # 0-100 C - -ln_alpha1000 -105.224 0.0 152.496e3 0.0 -49.688e6 + -ln_alpha1000 -105.224 0 152.496e3 0 -49.688e6 -Log_alpha_18O_H2O(g)/H2O(l) # 1000ln(alpha(25C)) = -9.3 +Log_alpha_18O_H2O(g)/H2O(l) # 1000ln(alpha(25C)) = -9.3 # 0-100 C - -ln_alpha1000 2.0667 0.0 0.4156e3 0.0 -1.137e6 + -ln_alpha1000 2.0667 0 0.4156e3 0 -1.137e6 # # O2(g) fractionaton factors # -Log_alpha_18O_O2(g)/H2O(l) - -ln_alpha1000 0.0 +Log_alpha_18O_O2(g)/H2O(l) + -ln_alpha1000 0 # # H2(g) fractionaton factors # Log_alpha_D_H2(g)/H2O(l) - -ln_alpha1000 0 + -ln_alpha1000 0 Log_alpha_T_H2(g)/H2O(l) - -ln_alpha1000 0 + -ln_alpha1000 0 # # CO2(g) fractionaton factors -# -Log_alpha_18O_CO2(g)/H2O(l) # 1000ln(alpha(25C)) = 40.151 +# +Log_alpha_18O_CO2(g)/H2O(l) # 1000ln(alpha(25C)) = 40.151 # 0-100 C - -ln_alpha1000 -19.97 0.0 17.9942e3 0.0 -0.0206e6 + -ln_alpha1000 -19.97 0 17.9942e3 0 -0.0206e6 # Battinga, written commun. 1973, cited in Friedman and O'Neill -Log_alpha_13C_CO2(g)/CO2(aq) # 1000ln(alpha(25C)) = 0.84 +Log_alpha_13C_CO2(g)/CO2(aq) # 1000ln(alpha(25C)) = 0.84 # 0-100 C - -ln_alpha1000 0.91 0.0 0.0 0.0 -0.0063e6 + -ln_alpha1000 0.91 0 0 0 -0.0063e6 -Log_alpha_14C_CO2(g)/CO2(aq) # 1000ln(alpha(25C)) = 1.7 +Log_alpha_14C_CO2(g)/CO2(aq) # 1000ln(alpha(25C)) = 1.7 # 0-100 C - -ln_alpha1000 1.82 0.0 0.0 0.0 -0.0126e6 + -ln_alpha1000 1.82 0 0 0 -0.0126e6 # # CO2-Calcite fractionation factors # #Log_alpha_18O_CO2(aq)/Calcite # 1000ln(alpha(25C)) = 13.6 # # 0-100 C # -ln_alpha1000 -4.7383 0.0 12.05276e3 0.0 -1.963915e6 -Log_alpha_18O_Calcite/H2O(l) # 1000ln(alpha(25C)) = 28.38 +Log_alpha_18O_Calcite/H2O(l) # 1000ln(alpha(25C)) = 28.38 # O'Neil, Clayton and Mayeda (1969) - -ln_alpha1000 -2.89 0 0 0 2.78e6 - -Log_alpha_13C_Calcite/CO2(g) # 1000ln(alpha(25C)) - # Deines and others (1974) - -ln_alpha1000 -3.63 0.0 0.0 0.0 1.194e6 + -ln_alpha1000 -2.89 0 0 0 2.78e6 -Log_alpha_13C_Calcite/CO2(aq) # 1000ln(alpha(25C)) +Log_alpha_13C_Calcite/CO2(g) # 1000ln(alpha(25C)) # Deines and others (1974) - -add_logk Log_alpha_13C_Calcite/CO2(g) 1 - -add_logk Log_alpha_13C_CO2(aq)/CO2(g) -1 + -ln_alpha1000 -3.63 0 0 0 1.194e6 -Log_alpha_14C_Calcite/CO2(g) # 1000ln(alpha(25C)) - -add_logk Log_alpha_13C_Calcite/CO2(g) 2 - -Log_alpha_14C_Calcite/CO2(aq) # 1000ln(alpha(25C)) +Log_alpha_13C_Calcite/CO2(aq) # 1000ln(alpha(25C)) # Deines and others (1974) - -add_logk Log_alpha_14C_Calcite/CO2(g) 1 - -add_logk Log_alpha_14C_CO2(aq)/CO2(g) -1 + -add_logk Log_alpha_13C_Calcite/CO2(g) 1 + -add_logk Log_alpha_13C_CO2(aq)/CO2(g) -1 + +Log_alpha_14C_Calcite/CO2(g) # 1000ln(alpha(25C)) + -add_logk Log_alpha_13C_Calcite/CO2(g) 2 + +Log_alpha_14C_Calcite/CO2(aq) # 1000ln(alpha(25C)) + # Deines and others (1974) + -add_logk Log_alpha_14C_Calcite/CO2(g) 1 + -add_logk Log_alpha_14C_CO2(aq)/CO2(g) -1 # # Pyrite fractionation factors -# +# Log_alpha_34S_Pyrite/HS- - -ln_alpha1000 0 + -ln_alpha1000 0 # # CH4(g) fractionation factors -# +# Log_alpha_D_CH4(g)/H2O(l) #? - -ln_alpha1000 0.0 + -ln_alpha1000 0 Log_alpha_T_CH4(g)/H2O(l) #? - -ln_alpha1000 0.0 - + -ln_alpha1000 0 + Log_alpha_13C_CH4(g)/CO2(aq) #? - -ln_alpha1000 0.0 - + -ln_alpha1000 0 + Log_alpha_14C_CH4(g)/CO2(aq) #? - -ln_alpha1000 0.0 + -ln_alpha1000 0 # # H2S(g) fractionation factors # Log_alpha_D_H2S(g)/H2S(aq) - -ln_alpha1000 0 + -ln_alpha1000 0 Log_alpha_T_H2S(g)/H2S(aq) - -ln_alpha1000 0 + -ln_alpha1000 0 Log_alpha_34S_H2S(g)/H2S(aq) - -ln_alpha1000 0 + -ln_alpha1000 0 # # Gypsum fractionation factors # Log_alpha_34S_Gypsum/SO4-2 - -ln_alpha1000 0 + -ln_alpha1000 0 # # Anhydrite fractionation factors # Log_alpha_34S_Anhydrite/SO4-2 - -ln_alpha1000 0 + -ln_alpha1000 0 # # N2(g) fractionation factors # Log_alpha_15N_N2(g)/N2(aq) - -ln_alpha1000 0 + -ln_alpha1000 0 # # NH3(g) fractionation factors # Log_alpha_D_NH3(g)/H2O(l) #? - -ln_alpha1000 0 + -ln_alpha1000 0 Log_alpha_T_NH3(g)/H2O(l) #? - -ln_alpha1000 0 + -ln_alpha1000 0 Log_alpha_15N_NH3(g)/NH3(aq) - -ln_alpha1000 0 + -ln_alpha1000 0 ############################################################################################### CALCULATE_VALUES @@ -1502,7 +1506,7 @@ R(D) 100 save ratio -end -R(T) ?? +R(T) ?? -start 10 ratio = -9999.999 20 if (TOT("T") <= 0) THEN GOTO 100 @@ -2056,7 +2060,7 @@ R(D)_NH3(aq) -start 10 ratio = -9999.999 20 if (TOT("D") <= 0) THEN GOTO 100 -30 total_D = sum_species("{[15N],N}{H,D,T}3","D") +30 total_D = sum_species("{[15N],N}{H,D,T}3","D") 40 total_H = sum_species("{[15N],N}{H,D,T}3","H") 50 if (total_H <= 0) THEN GOTO 100 60 ratio = total_D/total_H @@ -2067,7 +2071,7 @@ R(T)_NH3(aq) -start 10 ratio = -9999.999 20 if (TOT("T") <= 0) THEN GOTO 100 -30 total_T = sum_species("{[15N],N}{H,D,T}3","T") +30 total_T = sum_species("{[15N],N}{H,D,T}3","T") 40 total_H = sum_species("{[15N],N}{H,D,T}3","H") 50 if (total_H <= 0) THEN GOTO 100 60 ratio = total_T/total_H @@ -2078,7 +2082,7 @@ R(15N)_NH3(aq) -start 10 ratio = -9999.999 20 if (TOT("[15N]") <= 0) THEN GOTO 100 -30 total_15N = sum_species("[15N]{H,D,T}3","[15N]") +30 total_15N = sum_species("[15N]{H,D,T}3","[15N]") 40 total_N = sum_species("N{H,D,T}3","N") 50 if (total_N <= 0) THEN GOTO 100 60 ratio = total_15N/total_N @@ -2091,7 +2095,7 @@ R(D)_NH4+ -start 10 ratio = -9999.999 20 if (TOT("D") <= 0) THEN GOTO 100 -30 total_D = sum_species("*{[15N],N}{H,D,T}4*","D") +30 total_D = sum_species("*{[15N],N}{H,D,T}4*","D") 40 total_H = sum_species("*{[15N],N}{H,D,T}4*","H") 50 if (total_H <= 0) THEN GOTO 100 60 ratio = total_D/total_H @@ -2102,7 +2106,7 @@ R(T)_NH4+ -start 10 ratio = -9999.999 20 if (TOT("T") <= 0) THEN GOTO 100 -30 total_T = sum_species("*{[15N],N}{H,D,T}4*","T") +30 total_T = sum_species("*{[15N],N}{H,D,T}4*","T") 40 total_H = sum_species("*{[15N],N}{H,D,T}4*","H") 50 if (total_H <= 0) THEN GOTO 100 60 ratio = total_T/total_H @@ -2113,7 +2117,7 @@ R(15N)_NH4+ -start 10 ratio = -9999.999 20 if (TOT("[15N]") <= 0) THEN GOTO 100 -30 total_15N = sum_species("*[15N]{H,D,T}4*","[15N]") +30 total_15N = sum_species("*[15N]{H,D,T}4*","[15N]") 40 total_N = sum_species("*N{H,D,T}4*","N") 50 if (total_N <= 0) THEN GOTO 100 60 ratio = total_15N/total_N @@ -3725,209 +3729,209 @@ SOLUTION_SPECIES ############################################################################################### D2O = D2O -activity_water - log_k 0 + log_k 0 HTO = HTO -activity_water - log_k 0 + log_k 0 H2[18O] = H2[18O] -activity_water - log_k 0 + log_k 0 CO2 = CO2 - log_k 0 + log_k 0 [13C]O2 = [13C]O2 - log_k 0 + log_k 0 [14C]O2 = [14C]O2 - log_k 0 + log_k 0 [34S]O4-2 = [34S]O4-2 - log_k 0.0 - -gamma 5.0000 -0.0400 + log_k 0 + -gamma 5 -0.04 -[15N]O3- = [15N]O3- - log_k 0.0 - -gamma 3.0000 0.0000 +[15N]O3- = [15N]O3- + log_k 0 + -gamma 3 0 # -# H2O reactions +# H2O reactions # last update July 31, 2006 # checked September 19, 2006 # -0.5H2O + 0.5D2O = HDO - log_k 0.301029995663 # log10(2) +0.5 H2O + 0.5 D2O = HDO + log_k 0.301029995663 # log10(2) -activity_water HDO + HTO = DTO + H2O - -mole_balance DTO - log_k -0.301029995663 # log10(1/2) + -mole_balance DTO + log_k -0.301029995663 # log10(1/2) -activity_water -2HTO = T2O + H2O - -mole_balance T2O - log_k -0.6020599913279623960 # log10(1/4) +2 HTO = T2O + H2O + -mole_balance T2O + log_k -0.602059991327962396 # log10(1/4) -activity_water H2[18O] + HDO = HD[18O] + H2O - -mole_balance HD[18O] - log_k 0.0 + -mole_balance HD[18O] + log_k 0 -activity_water H2[18O] + HTO = HT[18O] + H2O - -mole_balance HT[18O] - log_k 0.0 + -mole_balance HT[18O] + log_k 0 -activity_water - -DTO + H2[18O] = DT[18O] + H2O - -mole_balance DT[18O] - log_k 0.0 + +DTO + H2[18O] = DT[18O] + H2O + -mole_balance DT[18O] + log_k 0 -activity_water - + D2O + H2[18O] = D2[18O] + H2O - -mole_balance D2[18O] - log_k 0.0 + -mole_balance D2[18O] + log_k 0 -activity_water - + H2[18O] + T2O = T2[18O] + H2O - -mole_balance T2[18O] - log_k 0.0 + -mole_balance T2[18O] + log_k 0 -activity_water # -# OH- reactions +# OH- reactions # last update July 31, 2006 # checked September 19, 2006 # OH- + HDO = OD- + H2O - -mole_balance OD - log_k -0.301029995663 # -log10(2) - -add_logk Log_alpha_D_OH-/H2O(l) 1.0 - -gamma 3.5000 0.0000 - + -mole_balance OD + log_k -0.301029995663 # -log10(2) + -add_logk Log_alpha_D_OH-/H2O(l) 1 + -gamma 3.5 0 + OH- + HTO = OT- + H2O - -mole_balance OT - log_k -0.301029995663 # -log10(2) - -add_logk Log_alpha_T_OH-/H2O(l) 1.0 - -gamma 3.5000 0.0000 - + -mole_balance OT + log_k -0.301029995663 # -log10(2) + -add_logk Log_alpha_T_OH-/H2O(l) 1 + -gamma 3.5 0 + OH- + H2[18O] = [18O]H- + H2O - -mole_balance [18O]H - -add_logk Log_alpha_18O_OH-/H2O(l) 1.0 - -gamma 3.5000 0.0000 - + -mole_balance [18O]H + -add_logk Log_alpha_18O_OH-/H2O(l) 1 + -gamma 3.5 0 + [18O]H- + OD- = [18O]D- + OH- - -mole_balance [18O]D - log_k 0.0 - -gamma 3.5000 0.0000 - + -mole_balance [18O]D + log_k 0 + -gamma 3.5 0 + [18O]H- + OT- = [18O]T- + OH- - -mole_balance [18O]T - log_k 0.0 - -gamma 3.5000 0.0000 + -mole_balance [18O]T + log_k 0 + -gamma 3.5 0 # # H3O+ reactions # last update July 31, 2006 # checked September 19, 2006 # H3O+ + HDO = H2DO+ + H2O - -mole_balance H2DO - log_k 0.176091259055 # log10(1.5) - -add_logk Log_alpha_D_H3O+/H2O(l) 1.0 - -gamma 9.0000 0.0000 - -2H2DO+ = HD2O+ + H3O+ - -mole_balance HD2O - log_k -0.477121254719662 # log10(1/3) - -gamma 9.0000 0.0000 - + -mole_balance H2DO + log_k 0.176091259055 # log10(1.5) + -add_logk Log_alpha_D_H3O+/H2O(l) 1 + -gamma 9 0 + +2 H2DO+ = HD2O+ + H3O+ + -mole_balance HD2O + log_k -0.477121254719662 # log10(1/3) + -gamma 9 0 + H2DO+ + HD2O+ = D3O+ + H3O+ - -mole_balance D3O - log_k -0.954242509439324 # log10(1/9) - -gamma 9.0000 0.0000 - + -mole_balance D3O + log_k -0.954242509439324 # log10(1/9) + -gamma 9 0 + H3O+ + HTO = H2TO+ + H2O - -mole_balance H2TO - log_k 0.176091259055 # log10(1.5) - -add_logk Log_alpha_T_H3O+/H2O(l) 1.0 - -gamma 9.0000 0.0000 - -2H2TO+ = HT2O+ + H3O+ - -mole_balance HT2O - log_k -0.477121254719662 # log10(1/3) - -gamma 9.0000 0.0000 - + -mole_balance H2TO + log_k 0.176091259055 # log10(1.5) + -add_logk Log_alpha_T_H3O+/H2O(l) 1 + -gamma 9 0 + +2 H2TO+ = HT2O+ + H3O+ + -mole_balance HT2O + log_k -0.477121254719662 # log10(1/3) + -gamma 9 0 + H2TO+ + HT2O+ = T3O+ + H3O+ - -mole_balance T3O - log_k -0.954242509439324 # log10(1/9) - -gamma 9.0000 0.0000 - + -mole_balance T3O + log_k -0.954242509439324 # log10(1/9) + -gamma 9 0 + H2TO+ + H2DO+ = HDTO+ + H3O+ - -mole_balance HDTO - log_k -0.477121254719662 # log10(1/3) - -gamma 9.0000 0.0000 - + -mole_balance HDTO + log_k -0.477121254719662 # log10(1/3) + -gamma 9 0 + H2TO+ + HD2O+ = D2TO+ + H3O+ - -mole_balance D2TO - log_k -0.477121254719662 # log10(1/3) - -gamma 9.0000 0.0000 - + -mole_balance D2TO + log_k -0.477121254719662 # log10(1/3) + -gamma 9 0 + H2DO+ + HT2O+ = DT2O+ + H3O+ - -mole_balance DT2O - log_k -0.477121254719662 # log10(1/3) - -gamma 9.0000 0.0000 - + -mole_balance DT2O + log_k -0.477121254719662 # log10(1/3) + -gamma 9 0 + H3O+ + H2[18O] = H3[18O]+ + H2O - -mole_balance H3[18O] - -add_logk Log_alpha_18O_H3O+/H2O(l) 1.0 - -gamma 9.0000 0.0000 + -mole_balance H3[18O] + -add_logk Log_alpha_18O_H3O+/H2O(l) 1 + -gamma 9 0 H3[18O]+ + H2DO+ = H2D[18O]+ + H3O+ - -mole_balance H2D[18O] - log_k 0.0 - -gamma 9.0000 0.0000 - + -mole_balance H2D[18O] + log_k 0 + -gamma 9 0 + H3[18O]+ + HD2O+ = HD2[18O]+ + H3O+ - -mole_balance HD2[18O] - log_k 0.0 - -gamma 9.0000 0.0000 - + -mole_balance HD2[18O] + log_k 0 + -gamma 9 0 + H3[18O]+ + D3O+ = D3[18O]+ + H3O+ - -mole_balance D3[18O] - log_k 0.0 - -gamma 9.0000 0.0000 - + -mole_balance D3[18O] + log_k 0 + -gamma 9 0 + H3[18O]+ + H2TO+ = H2T[18O]+ + H3O+ - -mole_balance H2T[18O] - log_k 0.0 - -gamma 9.0000 0.0000 - + -mole_balance H2T[18O] + log_k 0 + -gamma 9 0 + H3[18O]+ + HT2O+ = HT2[18O]+ + H3O+ - -mole_balance HT2[18O] - log_k 0.0 - -gamma 9.0000 0.0000 - + -mole_balance HT2[18O] + log_k 0 + -gamma 9 0 + H3[18O]+ + T3O+ = T3[18O]+ + H3O+ - -mole_balance T3[18O] - log_k 0.0 - -gamma 9.0000 0.0000 - + -mole_balance T3[18O] + log_k 0 + -gamma 9 0 + H3[18O]+ + HDTO+ = HDT[18O]+ + H3O+ - -mole_balance HDT[18O] - log_k 0.0 - -gamma 9.0000 0.0000 - + -mole_balance HDT[18O] + log_k 0 + -gamma 9 0 + H3[18O]+ + D2TO+ = D2T[18O]+ + H3O+ - -mole_balance D2T[18O] - log_k 0.0 - -gamma 9.0000 0.0000 - + -mole_balance D2T[18O] + log_k 0 + -gamma 9 0 + H3[18O]+ + DT2O+ = DT2[18O]+ + H3O+ - -mole_balance DT2[18O] - log_k 0.0 - -gamma 9.0000 0.0000 - + -mole_balance DT2[18O] + log_k 0 + -gamma 9 0 + # # O2 reactions # last update July 31, 2006 @@ -3935,79 +3939,79 @@ H3[18O]+ + DT2O+ = DT2[18O]+ + H3O+ # O2 + H2[18O] = O[18O] + H2O - log_k 0.301029995663 # log10(2) - -add_logk Log_alpha_18O_O2(aq)/H2O(l) 1.0 - -mole_balance O(0)[18O](0) - -2O[18O] = [18O]2 + O2 - log_k -0.602059991327962396 # -log10(4) - -mole_balance [18O](0)2 + log_k 0.301029995663 # log10(2) + -add_logk Log_alpha_18O_O2(aq)/H2O(l) 1 + -mole_balance O(0)[18O](0) + +2 O[18O] = [18O]2 + O2 + log_k -0.602059991327962396 # -log10(4) + -mole_balance [18O](0)2 # # H2 reactions # last update July 31, 2006 # checked September 19, 2006 # H2 + HDO = HD + H2O - -mole_balance H(0)D(0) - -add_logk Log_alpha_D_H2(aq)/H2O(l) 1.0 - -2HD = D2 + H2 - -mole_balance D(0)2 - log_k -0.602059991327962396 # -log10(4) - + -mole_balance H(0)D(0) + -add_logk Log_alpha_D_H2(aq)/H2O(l) 1 + +2 HD = D2 + H2 + -mole_balance D(0)2 + log_k -0.602059991327962396 # -log10(4) + H2 + HTO = HT + H2O - -mole_balance H(0)T(0) - -add_logk Log_alpha_T_H2(aq)/H2O(l) 1.0 - -2HT = T2 + H2 - -mole_balance T(0)2 - log_k -0.602059991327962396 # -log10(4) - + -mole_balance H(0)T(0) + -add_logk Log_alpha_T_H2(aq)/H2O(l) 1 + +2 HT = T2 + H2 + -mole_balance T(0)2 + log_k -0.602059991327962396 # -log10(4) + HT + HD = DT + H2 - -mole_balance D(0)T(0) - log_k -0.301029995663 # -log10(2) + -mole_balance D(0)T(0) + log_k -0.301029995663 # -log10(2) # # CO2 reactions # last update July 31, 2006 # Checked September 19, 2006 # CO2 + H2[18O] = CO[18O] + H2O - log_k 0.301029995663 # log10(2) - -add_logk Log_alpha_18O_CO2(aq)/H2O(l) 1.0 - -2CO[18O] = C[18O]2 + CO2 - log_k -0.6020599913279623960 # log10(1/4) - + log_k 0.301029995663 # log10(2) + -add_logk Log_alpha_18O_CO2(aq)/H2O(l) 1 + +2 CO[18O] = C[18O]2 + CO2 + log_k -0.602059991327962396 # log10(1/4) + [13C]O2 + CO[18O] = [13C]O[18O] + CO2 - log_k 0 - + log_k 0 + [13C]O2 + C[18O]2 = [13C][18O]2 + CO2 - log_k 0 + log_k 0 [14C]O2 + CO[18O] = [14C]O[18O] + CO2 - log_k 0 + log_k 0 [14C]O2 + C[18O]2 = [14C][18O]2 + CO2 - log_k 0 + log_k 0 # # HCO3- reactions # last update July 31, 2006 # Checked September 19, 2006 # HCO3- + H2[18O] = HCO2[18O]- + H2O - -add_logk Log_alpha_18O_HCO3-/H2O(l) 1.0 - + -add_logk Log_alpha_18O_HCO3-/H2O(l) 1 + HCO2[18O]- = HCO[18O]O- -HCO2[18O]- = HC[18O]O2- -2HCO2[18O]- = HCO[18O]2- + HCO3- -HCO[18O]2- = HC[18O]O[18O]- -HCO[18O]2- = HC[18O]2O- -3HCO2[18O]- = HC[18O]3- + 2HCO3- +HCO2[18O]- = HC[18O]O2- +2 HCO2[18O]- = HCO[18O]2- + HCO3- +HCO[18O]2- = HC[18O]O[18O]- +HCO[18O]2- = HC[18O]2O- +3 HCO2[18O]- = HC[18O]3- + 2 HCO3- HDO + HCO3- = DCO3- + H2O - log_k -0.301029995663 # -log10(2) - -add_logk Log_alpha_D_HCO3-/H2O(l) 1.0 - + log_k -0.301029995663 # -log10(2) + -add_logk Log_alpha_D_HCO3-/H2O(l) 1 + DCO3- + HCO2[18O]- = DCO2[18O]- + HCO3- DCO3- + HCO[18O]O- = DCO[18O]O- + HCO3- DCO3- + HC[18O]O2- = DC[18O]O2- + HCO3- @@ -4017,9 +4021,9 @@ DCO3- + HC[18O]2O- = DC[18O]2O- + HCO3- DCO3- + HC[18O]3- = DC[18O]3- + HCO3- HTO + HCO3- = TCO3- + H2O - log_k -0.301029995663 # -log10(2) - -add_logk Log_alpha_T_HCO3-/H2O(l) 1.0 - + log_k -0.301029995663 # -log10(2) + -add_logk Log_alpha_T_HCO3-/H2O(l) 1 + TCO3- + HCO2[18O]- = TCO2[18O]- + HCO3- TCO3- + HCO[18O]O- = TCO[18O]O- + HCO3- TCO3- + HC[18O]O2- = TC[18O]O2- + HCO3- @@ -4029,8 +4033,8 @@ TCO3- + HC[18O]2O- = TC[18O]2O- + HCO3- TCO3- + HC[18O]3- = TC[18O]3- + HCO3- HCO3- + [13C]O2 = H[13C]O3- + CO2 - -add_logk Log_alpha_13C_HCO3-/CO2(aq) 1.0 - + -add_logk Log_alpha_13C_HCO3-/CO2(aq) 1 + H[13C]O3- + HCO2[18O]- = H[13C]O2[18O]- + HCO3- H[13C]O3- + HCO[18O]O- = H[13C]O[18O]O- + HCO3- H[13C]O3- + HC[18O]O2- = H[13C][18O]O2- + HCO3- @@ -4056,8 +4060,8 @@ H[13C]O3- + TC[18O]2O- = T[13C][18O]2O- + HCO3- H[13C]O3- + TC[18O]3- = T[13C][18O]3- + HCO3- HCO3- + [14C]O2 = H[14C]O3- + CO2 - -add_logk Log_alpha_14C_HCO3-/CO2(aq) 1.0 - + -add_logk Log_alpha_14C_HCO3-/CO2(aq) 1 + H[14C]O3- + HCO2[18O]- = H[14C]O2[18O]- + HCO3- H[14C]O3- + HCO[18O]O- = H[14C]O[18O]O- + HCO3- H[14C]O3- + HC[18O]O2- = H[14C][18O]O2- + HCO3- @@ -4087,210 +4091,210 @@ H[14C]O3- + TC[18O]3- = T[14C][18O]3- + HCO3- # Checked September 19, 2006 # CO3-2 + H2[18O] = CO2[18O]-2 + H2O - log_k 0.477121254719 # log10(3) - -add_logk Log_alpha_18O_CO3-2/H2O(l) 1.0 - -2CO2[18O]-2 = CO[18O]2-2 + CO3-2 - log_k -0.477121254719 # -log10(3) - + log_k 0.477121254719 # log10(3) + -add_logk Log_alpha_18O_CO3-2/H2O(l) 1 + +2 CO2[18O]-2 = CO[18O]2-2 + CO3-2 + log_k -0.477121254719 # -log10(3) + CO2[18O]-2 + CO[18O]2-2 = C[18O]3-2 + CO3-2 - log_k -0.954242509439324 # log10(1/9) - + log_k -0.954242509439324 # log10(1/9) + CO3-2 + [13C]O2 = [13C]O3-2 + CO2 - -add_logk Log_alpha_13C_CO3-2/CO2(aq) 1.0 - + -add_logk Log_alpha_13C_CO3-2/CO2(aq) 1 + [13C]O3-2 + CO2[18O]-2 = [13C]O2[18O]-2 + CO3-2 - log_k 0.0 - + log_k 0 + [13C]O3-2 + CO[18O]2-2 = [13C]O[18O]2-2 + CO3-2 - log_k 0.0 - + log_k 0 + [13C]O3-2 + C[18O]3-2 = [13C][18O]3-2 + CO3-2 - log_k 0.0 - + log_k 0 + CO3-2 + [14C]O2 = [14C]O3-2 + CO2 - -add_logk Log_alpha_14C_CO3-2/CO2(aq) 1.0 - + -add_logk Log_alpha_14C_CO3-2/CO2(aq) 1 + [14C]O3-2 + CO2[18O]-2 = [14C]O2[18O]-2 + CO3-2 - log_k 0.0 - + log_k 0 + [14C]O3-2 + CO[18O]2-2 = [14C]O[18O]2-2 + CO3-2 - log_k 0.0 - + log_k 0 + [14C]O3-2 + C[18O]3-2 = [14C][18O]3-2 + CO3-2 - log_k 0.0 + log_k 0 # # CH4 reactions # Updated September 19, 2006 # Checked September 19, 2006 # CH4 + HDO = CH3D + H2O - log_k 0.301029995663981198 # log10(2) - -add_logk Log_alpha_D_CH4(aq)/H2O(l) 1.0 - -2CH3D = CH2D2 + CH4 - log_k -0.42596873227228 # log10(3/8) - -3CH3D = CHD3 + 2CH4 - log_k -1.20411998265 # log10(1/16) - -4CH3D = CD4 + 3CH4 - log_k -2.408239965311 # log10(1/256) + log_k 0.301029995663981198 # log10(2) + -add_logk Log_alpha_D_CH4(aq)/H2O(l) 1 + +2 CH3D = CH2D2 + CH4 + log_k -0.42596873227228 # log10(3/8) + +3 CH3D = CHD3 + 2 CH4 + log_k -1.20411998265 # log10(1/16) + +4 CH3D = CD4 + 3 CH4 + log_k -2.408239965311 # log10(1/256) CH4 + HTO = CH3T + H2O - log_k 0.301029995663981198 # log10(2) - -add_logk Log_alpha_T_CH4(aq)/H2O(l) 1.0 + log_k 0.301029995663981198 # log10(2) + -add_logk Log_alpha_T_CH4(aq)/H2O(l) 1 -2CH3T = CH2T2 + CH4 - log_k -0.42596873227228 # log10(3/8) +2 CH3T = CH2T2 + CH4 + log_k -0.42596873227228 # log10(3/8) -3CH3T = CHT3 + 2CH4 - log_k -1.20411998265 # log10(1/16) +3 CH3T = CHT3 + 2 CH4 + log_k -1.20411998265 # log10(1/16) -4CH3T = CT4 + 3CH4 - log_k -2.408239965311 # log10(1/256) +4 CH3T = CT4 + 3 CH4 + log_k -2.408239965311 # log10(1/256) # # Added mixed DT C methane species May 19, 2006 # CH3T + CHD3 = CD3T + CH4 - log_k -0.602059991327962396 # -log10(4) + log_k -0.602059991327962396 # -log10(4) CH2T2 + CH2D2 = CD2T2 + CH4 - log_k -0.7781512503836 # -log10(6) + log_k -0.7781512503836 # -log10(6) CHT3 + CH3D = CDT3 + CH4 - log_k -0.602059991327962396 # -log10(4) + log_k -0.602059991327962396 # -log10(4) [13C]O2 + CH4 = [13C]H4 + CO2 - -add_logk Log_alpha_13C_CH4(aq)/CO2(aq) 1.0 + -add_logk Log_alpha_13C_CH4(aq)/CO2(aq) 1 -[13C]H4 + CH3D = [13C]H3D + CH4 +[13C]H4 + CH3D = [13C]H3D + CH4 [13C]H4 + CH2D2 = [13C]H2D2 + CH4 -[13C]H4 + CHD3 = [13C]HD3 + CH4 -[13C]H4 + CD4 = [13C]D4 + CH4 -[13C]H4 + CH3T = [13C]H3T + CH4 +[13C]H4 + CHD3 = [13C]HD3 + CH4 +[13C]H4 + CD4 = [13C]D4 + CH4 +[13C]H4 + CH3T = [13C]H3T + CH4 [13C]H4 + CH2T2 = [13C]H2T2 + CH4 -[13C]H4 + CHT3 = [13C]HT3 + CH4 -[13C]H4 + CT4 = [13C]T4 + CH4 -[13C]H4 + CD3T = [13C]D3T + CH4 +[13C]H4 + CHT3 = [13C]HT3 + CH4 +[13C]H4 + CT4 = [13C]T4 + CH4 +[13C]H4 + CD3T = [13C]D3T + CH4 [13C]H4 + CD2T2 = [13C]D2T2 + CH4 -[13C]H4 + CDT3 = [13C]DT3 + CH4 +[13C]H4 + CDT3 = [13C]DT3 + CH4 [14C]O2 + CH4 = [14C]H4 + CO2 - -add_logk Log_alpha_14C_CH4(aq)/CO2(aq) 1.0 + -add_logk Log_alpha_14C_CH4(aq)/CO2(aq) 1 # # Added mixed DT 14C methane species May 19, 2006 # -[14C]H4 + CH3D = [14C]H3D + CH4 +[14C]H4 + CH3D = [14C]H3D + CH4 [14C]H4 + CH2D2 = [14C]H2D2 + CH4 -[14C]H4 + CHD3 = [14C]HD3 + CH4 -[14C]H4 + CD4 = [14C]D4 + CH4 -[14C]H4 + CH3T = [14C]H3T + CH4 +[14C]H4 + CHD3 = [14C]HD3 + CH4 +[14C]H4 + CD4 = [14C]D4 + CH4 +[14C]H4 + CH3T = [14C]H3T + CH4 [14C]H4 + CH2T2 = [14C]H2T2 + CH4 -[14C]H4 + CHT3 = [14C]HT3 + CH4 -[14C]H4 + CT4 = [14C]T4 + CH4 -[14C]H4 + CD3T = [14C]D3T + CH4 +[14C]H4 + CHT3 = [14C]HT3 + CH4 +[14C]H4 + CT4 = [14C]T4 + CH4 +[14C]H4 + CD3T = [14C]D3T + CH4 [14C]H4 + CD2T2 = [14C]D2T2 + CH4 -[14C]H4 + CDT3 = [14C]DT3 + CH4 +[14C]H4 + CDT3 = [14C]DT3 + CH4 # # HSO4- reactions # Updated September 28, 2006 # Checked September 28, 2006 # HSO4- + HDO = DSO4- + H2O - log_k -0.301029995663 # -log10(2) - -add_logk Log_alpha_D_HSO4-/H2O(l) 1.0 - -mole_balance DS(6)O4- + log_k -0.301029995663 # -log10(2) + -add_logk Log_alpha_D_HSO4-/H2O(l) 1 + -mole_balance DS(6)O4- HSO4- + HTO = TSO4- + H2O - log_k -0.301029995663 # -log10(2) - -add_logk Log_alpha_T_HSO4-/H2O(l) 1.0 - -mole_balance TS(6)O4- + log_k -0.301029995663 # -log10(2) + -add_logk Log_alpha_T_HSO4-/H2O(l) 1 + -mole_balance TS(6)O4- [34S]O4-2 + HSO4- = H[34S]O4- + SO4-2 - -add_logk Log_alpha_34S_HSO4-/SO4-2 1.0 - -mole_balance H[34S](6)O4- + -add_logk Log_alpha_34S_HSO4-/SO4-2 1 + -mole_balance H[34S](6)O4- H[34S]O4- + DSO4- = D[34S]O4- + HSO4- - -mole_balance D[34S](6)O4 + -mole_balance D[34S](6)O4 H[34S]O4- + TSO4- = T[34S]O4- + HSO4- - -mole_balance T[34S](6)O4- + -mole_balance T[34S](6)O4- # # S-2 reactions # S-2 + H[34S]- = [34S]-2 + HS- - -add_logk Log_alpha_34S_S-2/HS- 1.0 - -mole_balance [34S](-2) - -gamma 5.0000 0.0000 + -add_logk Log_alpha_34S_S-2/HS- 1 + -mole_balance [34S](-2) + -gamma 5 0 # # HS- reactions # HS- + HDO = DS- + H2O - log_k -0.301029995663 # -log10(2) - -add_logk Log_alpha_D_HS-/H2O(l) 1.0 - -mole_balance DS(-2) - -gamma 3.5000 0.0000 + log_k -0.301029995663 # -log10(2) + -add_logk Log_alpha_D_HS-/H2O(l) 1 + -mole_balance DS(-2) + -gamma 3.5 0 HS- + HTO = TS- + H2O - log_k -0.301029995663 # -log10(2) - -add_logk Log_alpha_T_HS-/H2O(l) 1.0 - -mole_balance TS(-2) - -gamma 3.5000 0.0000 + log_k -0.301029995663 # -log10(2) + -add_logk Log_alpha_T_HS-/H2O(l) 1 + -mole_balance TS(-2) + -gamma 3.5 0 HS- + [34S]O4-2 = H[34S]- + SO4-2 - -add_logk Log_alpha_34S_HS-/SO4-2 1.0 - -mole_balance H[34S](-2) - -gamma 3.5000 0.0000 + -add_logk Log_alpha_34S_HS-/SO4-2 1 + -mole_balance H[34S](-2) + -gamma 3.5 0 H[34S]- + DS- = D[34S]- + HS- - -gamma 3.5000 0.0000 - -mole_balance D[34S](-2) + -gamma 3.5 0 + -mole_balance D[34S](-2) H[34S]- + TS- = T[34S]- + HS- - -gamma 3.5000 0.0000 - -mole_balance T[34S](-2) + -gamma 3.5 0 + -mole_balance T[34S](-2) # # H2S reactions # H2S + HDO = HDS + H2O - -add_logk Log_alpha_D_H2S(aq)/H2O(l) 1.0 - -mole_balance HDS(-2) + -add_logk Log_alpha_D_H2S(aq)/H2O(l) 1 + -mole_balance HDS(-2) -2HDS = D2S + H2S - log_k -0.602059991327962396 # -log10(4) - -mole_balance D2S(-2) +2 HDS = D2S + H2S + log_k -0.602059991327962396 # -log10(4) + -mole_balance D2S(-2) H2S + HTO = HTS + H2O - -add_logk Log_alpha_T_H2S(aq)/H2O(l) 1.0 - -mole_balance HTS(-2) + -add_logk Log_alpha_T_H2S(aq)/H2O(l) 1 + -mole_balance HTS(-2) -2HTS = T2S + H2S - log_k -0.602059991327962396 # -log10(4) - -mole_balance T2S(-2) +2 HTS = T2S + H2S + log_k -0.602059991327962396 # -log10(4) + -mole_balance T2S(-2) HDS + HTS = DTS + H2S - log_k -0.301029995663 # log10(1/2) - -mole_balance DTS(-2) + log_k -0.301029995663 # log10(1/2) + -mole_balance DTS(-2) H[34S]- + H2S = H2[34S] + HS- - -add_logk Log_alpha_34S_H2S(aq)/HS- 1.0 - -mole_balance H2[34S](-2) + -add_logk Log_alpha_34S_H2S(aq)/HS- 1 + -mole_balance H2[34S](-2) H2[34S] + HDS = HD[34S] + H2S - -mole_balance HD[34S](-2) + -mole_balance HD[34S](-2) H2[34S] + D2S = D2[34S] + H2S - -mole_balance D2[34S](-2) + -mole_balance D2[34S](-2) H2[34S] + HTS = HT[34S] + H2S - -mole_balance HT[34S](-2) + -mole_balance HT[34S](-2) H2[34S] + T2S = T2[34S] + H2S - -mole_balance T2[34S](-2) + -mole_balance T2[34S](-2) H2[34S] + DTS = DT[34S] + H2S - -mole_balance DT[34S](-2) + -mole_balance DT[34S](-2) # # NO2- reactions # Updated March 20, 2006 @@ -4298,177 +4302,177 @@ H2[34S] + DTS = DT[34S] + H2S # Checked September 19, 2006 # [15N]O3- + NO2- = [15N]O2- + NO3- - -add_logk Log_alpha_15N_NO2-/NO3- 1.0 - -gamma 3.0000 0.0000 + -add_logk Log_alpha_15N_NO2-/NO3- 1 + -gamma 3 0 # # N2 reactions # N2 + [15N]O3- = N[15N] + NO3- - log_k 0.301029995663 # log10(2) - -add_logk Log_alpha_15N_N2(aq)/NO3- 1.0 - -mole_balance [15N](0)N(0) -2N[15N] = [15N]2 + N2 - log_k -0.602059991327962396 # -log10(4) - -mole_balance [15N](0)2 + log_k 0.301029995663 # log10(2) + -add_logk Log_alpha_15N_N2(aq)/NO3- 1 + -mole_balance [15N](0)N(0) +2 N[15N] = [15N]2 + N2 + log_k -0.602059991327962396 # -log10(4) + -mole_balance [15N](0)2 # # NH3 reactions -# +# HDO + NH3 = NH2D + H2O - log_k 0.176091259055 # log10(1.5) - -add_logk Log_alpha_D_NH3(aq)/H2O(l) 1.0 - -2NH2D = NHD2 + NH3 - log_k -0.477121254719 # -log10(3) - -3NH2D = ND3 + 2NH3 - -logk -1.431363764158 # log10(1/27) + log_k 0.176091259055 # log10(1.5) + -add_logk Log_alpha_D_NH3(aq)/H2O(l) 1 + +2 NH2D = NHD2 + NH3 + log_k -0.477121254719 # -log10(3) + +3 NH2D = ND3 + 2 NH3 + -logk -1.431363764158 # log10(1/27) HTO + NH3 = NH2T + H2O - log_k 0.176091259055 # log10(1.5) - -add_logk Log_alpha_T_NH3(aq)/H2O(l) 1.0 + log_k 0.176091259055 # log10(1.5) + -add_logk Log_alpha_T_NH3(aq)/H2O(l) 1 -2NH2T = NHT2 + NH3 - log_k -0.477121254719662 # log10(1/3) +2 NH2T = NHT2 + NH3 + log_k -0.477121254719662 # log10(1/3) + +3 NH2T = NT3 + 2 NH3 + -logk -1.431363764158 # log10(1/27) -3NH2T = NT3 + 2NH3 - -logk -1.431363764158 # log10(1/27) - NHD2 + NH2T = ND2T + NH3 - log_k -0.477121254719 # -log10(3) - + log_k -0.477121254719 # -log10(3) + NH2D + NHT2 = NDT2 + NH3 - log_k -0.477121254719 # -log10(3) - + log_k -0.477121254719 # -log10(3) + # Checked September 19, 2006 - + NH3 + [15N]O3- = [15N]H3 + NO3- - -add_logk Log_alpha_15N_NH3(aq)/NO3- 1.0 - -mole_balance [15N](-3)H3 - + -add_logk Log_alpha_15N_NH3(aq)/NO3- 1 + -mole_balance [15N](-3)H3 + [15N]H3 + NH2D = [15N]H2D + NH3 [15N]H3 + NHD2 = [15N]HD2 + NH3 -[15N]H3 + ND3 = [15N]D3 + NH3 +[15N]H3 + ND3 = [15N]D3 + NH3 [15N]H3 + NH2T = [15N]H2T + NH3 [15N]H3 + NHT2 = [15N]HT2 + NH3 -[15N]H3 + NT3 = [15N]T3 + NH3 +[15N]H3 + NT3 = [15N]T3 + NH3 [15N]H3 + ND2T = [15N]D2T + NH3 [15N]H3 + NDT2 = [15N]DT2 + NH3 -# +# # NH4+ reactions # Updated September 19, 2006 # Checked September 19, 2006 -# +# HDO + NH4+ = NH3D+ + H2O - log_k 0.301029995663 # log10(2) - -add_logk Log_alpha_D_NH4+/H2O(l) 1.0 - -mole_balance N(-3)H3D - -gamma 2.5000 0.0000 - -2NH3D+ = NH2D2+ + NH4+ - log_k -0.42596873227228 # log10(3/8) - -mole_balance N(-3)H2D2 - -gamma 2.5000 0.0000 - -3NH3D+ = NHD3+ + 2NH4+ - log_k -1.20411998265 # log10(1/16) - -mole_balance N(-3)HD3 - -gamma 2.5000 0.0000 - -4NH3D+ = ND4+ + 3NH4+ - log_k -2.408239965311 # log10(1/256) - -mole_balance N(-3)D4 - -gamma 2.5000 0.0000 - + log_k 0.301029995663 # log10(2) + -add_logk Log_alpha_D_NH4+/H2O(l) 1 + -mole_balance N(-3)H3D + -gamma 2.5 0 + +2 NH3D+ = NH2D2+ + NH4+ + log_k -0.42596873227228 # log10(3/8) + -mole_balance N(-3)H2D2 + -gamma 2.5 0 + +3 NH3D+ = NHD3+ + 2 NH4+ + log_k -1.20411998265 # log10(1/16) + -mole_balance N(-3)HD3 + -gamma 2.5 0 + +4 NH3D+ = ND4+ + 3 NH4+ + log_k -2.408239965311 # log10(1/256) + -mole_balance N(-3)D4 + -gamma 2.5 0 + HTO + NH4+ = NH3T+ + H2O - log_k 0.301029995663 # log10(2) - -add_logk Log_alpha_T_NH4+/H2O(l) 1.0 - -mole_balance N(-3)H3T - -gamma 2.5000 0.0000 - -2NH3T+ = NH2T2+ + NH4+ - log_k -0.42596873227228 # log10(3/8) - -mole_balance N(-3)H2T2 - -gamma 2.5000 0.0000 - -3NH3T+ = NHT3+ + 2NH4+ - log_k -1.20411998265 # log10(1/16) - -mole_balance N(-3)HT3 - -gamma 2.5000 0.0000 - -4NH3T+ = NT4+ + 3NH4+ - log_k -2.408239965311 # log10(1/256) - -mole_balance N(-3)T4 - -gamma 2.5000 0.0000 -# + log_k 0.301029995663 # log10(2) + -add_logk Log_alpha_T_NH4+/H2O(l) 1 + -mole_balance N(-3)H3T + -gamma 2.5 0 + +2 NH3T+ = NH2T2+ + NH4+ + log_k -0.42596873227228 # log10(3/8) + -mole_balance N(-3)H2T2 + -gamma 2.5 0 + +3 NH3T+ = NHT3+ + 2 NH4+ + log_k -1.20411998265 # log10(1/16) + -mole_balance N(-3)HT3 + -gamma 2.5 0 + +4 NH3T+ = NT4+ + 3 NH4+ + log_k -2.408239965311 # log10(1/256) + -mole_balance N(-3)T4 + -gamma 2.5 0 +# # Updated September 19, 2006 # Checked September 19, 2006 -# +# NHD3+ + NH3T+ = ND3T+ + NH4+ - log_k -0.602059991327962396 # -log10(4) - -mole_balance N(-3)D3T - -gamma 2.5000 0.0000 - + log_k -0.602059991327962396 # -log10(4) + -mole_balance N(-3)D3T + -gamma 2.5 0 + NH2D2+ + NH2T2+ = ND2T2+ + NH4+ - log_k -0.7781512503836 # -log10(6) - -mole_balance N(-3)D2T2 - -gamma 2.5000 0.0000 - + log_k -0.7781512503836 # -log10(6) + -mole_balance N(-3)D2T2 + -gamma 2.5 0 + NH3D+ + NHT3+ = NDT3+ + NH4+ - log_k -0.602059991327962396 # -log10(4) - -mole_balance N(-3)DT3 - -gamma 2.5000 0.0000 - + log_k -0.602059991327962396 # -log10(4) + -mole_balance N(-3)DT3 + -gamma 2.5 0 + [15N]H3 + NH4+ = [15N]H4+ + NH3 - -add_logk Log_alpha_15N_NH4+/NH3(aq) 1.0 - -mole_balance [15N](-3)H4 - -gamma 2.5000 0.0000 - + -add_logk Log_alpha_15N_NH4+/NH3(aq) 1 + -mole_balance [15N](-3)H4 + -gamma 2.5 0 + [15N]H4+ + NH3D+ = [15N]H3D+ + NH4+ - -mole_balance [15N](-3)H3D - -gamma 2.5000 0.0000 - + -mole_balance [15N](-3)H3D + -gamma 2.5 0 + [15N]H4+ + NH2D2+ = [15N]H2D2+ + NH4+ - -mole_balance [15N](-3)H2D2 - -gamma 2.5000 0.0000 - + -mole_balance [15N](-3)H2D2 + -gamma 2.5 0 + [15N]H4+ + NHD3+ = [15N]HD3+ + NH4+ - -mole_balance [15N](-3)HD3 - -gamma 2.5000 0.0000 - + -mole_balance [15N](-3)HD3 + -gamma 2.5 0 + [15N]H4+ + ND4+ = [15N]D4+ + NH4+ - -mole_balance [15N](-3)D4+ - -gamma 2.5000 0.0000 - + -mole_balance [15N](-3)D4+ + -gamma 2.5 0 + [15N]H4+ + NH3T+ = [15N]H3T+ + NH4+ - -mole_balance [15N](-3)H3T - -gamma 2.5000 0.0000 - + -mole_balance [15N](-3)H3T + -gamma 2.5 0 + [15N]H4+ + NH2T2+ = [15N]H2T2+ + NH4+ - -mole_balance [15N](-3)H2T2 - -gamma 2.5000 0.0000 - + -mole_balance [15N](-3)H2T2 + -gamma 2.5 0 + [15N]H4+ + NHT3+ = [15N]HT3+ + NH4+ - -mole_balance [15N](-3)HT3 - -gamma 2.5000 0.0000 - + -mole_balance [15N](-3)HT3 + -gamma 2.5 0 + [15N]H4+ + NT4+ = [15N]T4+ + NH4+ - -mole_balance [15N](-3)T4+ - -gamma 2.5000 0.0000 - + -mole_balance [15N](-3)T4+ + -gamma 2.5 0 + [15N]H4+ + ND3T+ = [15N]D3T+ + NH4+ - -mole_balance [15N](-3)D3T - -gamma 2.5000 0.0000 - + -mole_balance [15N](-3)D3T + -gamma 2.5 0 + [15N]H4+ + ND2T2+ = [15N]D2T2+ + NH4+ - -mole_balance [15N](-3)D2T2 - -gamma 2.5000 0.0000 - + -mole_balance [15N](-3)D2T2 + -gamma 2.5 0 + [15N]H4+ + NDT3+ = [15N]DT3+ + NH4+ - -mole_balance [15N](-3)DT3 - -gamma 2.5000 0.0000 -# + -mole_balance [15N](-3)DT3 + -gamma 2.5 0 +# # Missing NH4SO4- reactions -# +# # # Missing PO4-2 reactions # @@ -4489,18 +4493,18 @@ HF + HTO = TF + H2O HF2- + HDO = DF2- + H2O HF2- + HTO = TF2- + H2O # -# CaOH reactions +# CaOH reactions # CaOH+ + [18O]H- = Ca[18O]H+ + OH- - -mole_balance Ca[18O]H + -mole_balance Ca[18O]H CaOH+ + OD- = CaOD+ + OH- - -mole_balance CaOD + -mole_balance CaOD CaOH+ + [18O]D- = Ca[18O]D+ + OH- - -mole_balance Ca[18O]D + -mole_balance Ca[18O]D CaOH+ + OT- = CaOT+ + OH- - -mole_balance CaOT+ + -mole_balance CaOT+ CaOH+ + [18O]T- = Ca[18O]T+ + OH- - -mole_balance Ca[18O]T + -mole_balance Ca[18O]T # # CaCO3 reactions # @@ -4519,219 +4523,219 @@ CaCO3 + [14C][18O]3-2 = Ca[14C][18O]3 + CO3-2 # CaHCO3+ reactions # CaHCO3+ + HCO2[18O]- = CaHCO2[18O]+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + HCO[18O]O- = CaHCO[18O]O+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + HC[18O]O2- = CaHC[18O]O2+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + HCO[18O]2- = CaHCO[18O]2+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + HC[18O]O[18O]- = CaHC[18O]O[18O]+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + HC[18O]2O- = CaHC[18O]2O+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + HC[18O]3- = CaHC[18O]3+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + H[13C]O3- = CaH[13C]O3+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + H[13C]O2[18O]- = CaH[13C]O2[18O]+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + H[13C]O[18O]O- = CaH[13C]O[18O]O+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + H[13C][18O]O2- = CaH[13C][18O]O2+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + H[13C]O[18O]2- = CaH[13C]O[18O]2+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + H[13C][18O]O[18O]- = CaH[13C][18O]O[18O]+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + H[13C][18O]2O- = CaH[13C][18O]2O+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + H[13C][18O]3- = CaH[13C][18O]3+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + H[14C]O3- = CaH[14C]O3+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + H[14C]O2[18O]- = CaH[14C]O2[18O]+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + H[14C]O[18O]O- = CaH[14C]O[18O]O+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + H[14C][18O]O2- = CaH[14C][18O]O2+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + H[14C]O[18O]2- = CaH[14C]O[18O]2+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + H[14C][18O]O[18O]- = CaH[14C][18O]O[18O]+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + H[14C][18O]2O- = CaH[14C][18O]2O+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + H[14C][18O]3- = CaH[14C][18O]3+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 # DCO3- CaHCO3+ + DCO3- = CaDCO3+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + DCO2[18O]- = CaDCO2[18O]+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + DCO[18O]O- = CaDCO[18O]O+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + DC[18O]O2- = CaDC[18O]O2+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + DCO[18O]2- = CaDCO[18O]2+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + DC[18O]O[18O]- = CaDC[18O]O[18O]+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + DC[18O]2O- = CaDC[18O]2O+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + DC[18O]3- = CaDC[18O]3+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + D[13C]O3- = CaD[13C]O3+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + D[13C]O2[18O]- = CaD[13C]O2[18O]+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + D[13C]O[18O]O- = CaD[13C]O[18O]O+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + D[13C][18O]O2- = CaD[13C][18O]O2+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + D[13C]O[18O]2- = CaD[13C]O[18O]2+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + D[13C][18O]O[18O]- = CaD[13C][18O]O[18O]+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + D[13C][18O]2O- = CaD[13C][18O]2O+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + D[13C][18O]3- = CaD[13C][18O]3+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + D[14C]O3- = CaD[14C]O3+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + D[14C]O2[18O]- = CaD[14C]O2[18O]+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + D[14C]O[18O]O- = CaD[14C]O[18O]O+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + D[14C][18O]O2- = CaD[14C][18O]O2+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + D[14C]O[18O]2- = CaD[14C]O[18O]2+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + D[14C][18O]O[18O]- = CaD[14C][18O]O[18O]+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + D[14C][18O]2O- = CaD[14C][18O]2O+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + D[14C][18O]3- = CaD[14C][18O]3+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 # TCO3- CaHCO3+ + TCO3- = CaTCO3+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + TCO2[18O]- = CaTCO2[18O]+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + TCO[18O]O- = CaTCO[18O]O+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + TC[18O]O2- = CaTC[18O]O2+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + TCO[18O]2- = CaTCO[18O]2+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + TC[18O]O[18O]- = CaTC[18O]O[18O]+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + TC[18O]2O- = CaTC[18O]2O+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + TC[18O]3- = CaTC[18O]3+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + T[13C]O3- = CaT[13C]O3+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + T[13C]O2[18O]- = CaT[13C]O2[18O]+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + T[13C]O[18O]O- = CaT[13C]O[18O]O+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + T[13C][18O]O2- = CaT[13C][18O]O2+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + T[13C]O[18O]2- = CaT[13C]O[18O]2+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + T[13C][18O]O[18O]- = CaT[13C][18O]O[18O]+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + T[13C][18O]2O- = CaT[13C][18O]2O+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + T[13C][18O]3- = CaT[13C][18O]3+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + T[14C]O3- = CaT[14C]O3+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + T[14C]O2[18O]- = CaT[14C]O2[18O]+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + T[14C]O[18O]O- = CaT[14C]O[18O]O+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + T[14C][18O]O2- = CaT[14C][18O]O2+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + T[14C]O[18O]2- = CaT[14C]O[18O]2+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + T[14C][18O]O[18O]- = CaT[14C][18O]O[18O]+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + T[14C][18O]2O- = CaT[14C][18O]2O+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 CaHCO3+ + T[14C][18O]3- = CaT[14C][18O]3+ + HCO3- - -gamma 5.4000 0.0000 + -gamma 5.4 0 # # CaSO4 reactions # @@ -4858,13 +4862,13 @@ MgHCO3+ + T[14C][18O]3- = MgT[14C][18O]3+ + HCO3- MgSO4 + [34S]O4-2 = Mg[34S]O4 + SO4-2 # # Missing MgPO4- reactions -# +# # # Missing MgHPO4 reactions -# +# # # Missing Mg2PO4+ reactions -# +# # # NaOH reactions # @@ -4982,7 +4986,7 @@ KOH + OT- = KOT + OH- KOH + [18O]T- = K[18O]T + OH- # # KSO4- reactions -# +# KSO4- + [34S]O4-2 = K[34S]O4- + SO4-2 # # Added FeOH+ reactions 16Dec09 @@ -5098,171 +5102,171 @@ FeHSO4+ + T[34S]O4- = FeT[34S]O4+ + HSO4- # Added Fe(HS)2 reactions 16Dec09 # Revised 17Dec09, limited the number of species # -Fe(HS)2 + HS- + DS- = FeHSDS + 2HS- -Fe(HS)2 + HS- + TS- = FeHSTS + 2HS- -Fe(HS)2 + HS- + H[34S]- = FeHSH[34S] + 2HS- -Fe(HS)2 + HS- + D[34S]- = FeHSD[34S] + 2HS- -Fe(HS)2 + HS- + T[34S]- = FeHST[34S] + 2HS- -Fe(HS)2 + DS- + HS- = FeDSHS + 2HS- -Fe(HS)2 + DS- + DS- = FeDSDS + 2HS- -Fe(HS)2 + DS- + TS- = FeDSTS + 2HS- -Fe(HS)2 + DS- + H[34S]- = FeDSH[34S] + 2HS- -Fe(HS)2 + DS- + D[34S]- = FeDSD[34S] + 2HS- -Fe(HS)2 + DS- + T[34S]- = FeDST[34S] + 2HS- -Fe(HS)2 + TS- + HS- = FeTSHS + 2HS- -Fe(HS)2 + TS- + DS- = FeTSDS + 2HS- -Fe(HS)2 + TS- + H[34S]- = FeTSH[34S] + 2HS- -Fe(HS)2 + TS- + D[34S]- = FeTSD[34S] + 2HS- -Fe(HS)2 + H[34S]- + HS- = FeH[34S]HS + 2HS- -Fe(HS)2 + H[34S]- + DS- = FeH[34S]DS + 2HS- -Fe(HS)2 + H[34S]- + TS- = FeH[34S]TS + 2HS- -Fe(HS)2 + H[34S]- + H[34S]- = FeH[34S]H[34S] + 2HS- -Fe(HS)2 + H[34S]- + D[34S]- = FeH[34S]D[34S] + 2HS- -Fe(HS)2 + H[34S]- + T[34S]- = FeH[34S]T[34S] + 2HS- -Fe(HS)2 + D[34S]- + HS- = FeD[34S]HS + 2HS- -Fe(HS)2 + D[34S]- + DS- = FeD[34S]DS + 2HS- -Fe(HS)2 + D[34S]- + TS- = FeD[34S]TS + 2HS- -Fe(HS)2 + D[34S]- + H[34S]- = FeD[34S]H[34S] + 2HS- -Fe(HS)2 + D[34S]- + D[34S]- = FeD[34S]D[34S] + 2HS- -Fe(HS)2 + D[34S]- + T[34S]- = FeD[34S]T[34S] + 2HS- -Fe(HS)2 + T[34S]- + HS- = FeT[34S]HS + 2HS- -Fe(HS)2 + T[34S]- + DS- = FeT[34S]DS + 2HS- -Fe(HS)2 + T[34S]- + H[34S]- = FeT[34S]H[34S] + 2HS- -Fe(HS)2 + T[34S]- + D[34S]- = FeT[34S]D[34S] + 2HS- +Fe(HS)2 + HS- + DS- = FeHSDS + 2 HS- +Fe(HS)2 + HS- + TS- = FeHSTS + 2 HS- +Fe(HS)2 + HS- + H[34S]- = FeHSH[34S] + 2 HS- +Fe(HS)2 + HS- + D[34S]- = FeHSD[34S] + 2 HS- +Fe(HS)2 + HS- + T[34S]- = FeHST[34S] + 2 HS- +Fe(HS)2 + DS- + HS- = FeDSHS + 2 HS- +Fe(HS)2 + DS- + DS- = FeDSDS + 2 HS- +Fe(HS)2 + DS- + TS- = FeDSTS + 2 HS- +Fe(HS)2 + DS- + H[34S]- = FeDSH[34S] + 2 HS- +Fe(HS)2 + DS- + D[34S]- = FeDSD[34S] + 2 HS- +Fe(HS)2 + DS- + T[34S]- = FeDST[34S] + 2 HS- +Fe(HS)2 + TS- + HS- = FeTSHS + 2 HS- +Fe(HS)2 + TS- + DS- = FeTSDS + 2 HS- +Fe(HS)2 + TS- + H[34S]- = FeTSH[34S] + 2 HS- +Fe(HS)2 + TS- + D[34S]- = FeTSD[34S] + 2 HS- +Fe(HS)2 + H[34S]- + HS- = FeH[34S]HS + 2 HS- +Fe(HS)2 + H[34S]- + DS- = FeH[34S]DS + 2 HS- +Fe(HS)2 + H[34S]- + TS- = FeH[34S]TS + 2 HS- +Fe(HS)2 + H[34S]- + H[34S]- = FeH[34S]H[34S] + 2 HS- +Fe(HS)2 + H[34S]- + D[34S]- = FeH[34S]D[34S] + 2 HS- +Fe(HS)2 + H[34S]- + T[34S]- = FeH[34S]T[34S] + 2 HS- +Fe(HS)2 + D[34S]- + HS- = FeD[34S]HS + 2 HS- +Fe(HS)2 + D[34S]- + DS- = FeD[34S]DS + 2 HS- +Fe(HS)2 + D[34S]- + TS- = FeD[34S]TS + 2 HS- +Fe(HS)2 + D[34S]- + H[34S]- = FeD[34S]H[34S] + 2 HS- +Fe(HS)2 + D[34S]- + D[34S]- = FeD[34S]D[34S] + 2 HS- +Fe(HS)2 + D[34S]- + T[34S]- = FeD[34S]T[34S] + 2 HS- +Fe(HS)2 + T[34S]- + HS- = FeT[34S]HS + 2 HS- +Fe(HS)2 + T[34S]- + DS- = FeT[34S]DS + 2 HS- +Fe(HS)2 + T[34S]- + H[34S]- = FeT[34S]H[34S] + 2 HS- +Fe(HS)2 + T[34S]- + D[34S]- = FeT[34S]D[34S] + 2 HS- # # Added Fe(HS)3- reactions 16Dec09 # Revised 17Dec09, limited the number of species # -Fe(HS)3- + HS- + HS- + DS- = FeHSHSDS- + 3HS- -Fe(HS)3- + HS- + HS- + TS- = FeHSHSTS- + 3HS- -Fe(HS)3- + HS- + HS- + H[34S]- = FeHSHSH[34S]- + 3HS- -Fe(HS)3- + HS- + HS- + D[34S]- = FeHSHSD[34S]- + 3HS- -Fe(HS)3- + HS- + HS- + T[34S]- = FeHSHST[34S]- + 3HS- -Fe(HS)3- + HS- + DS- + HS- = FeHSDSHS- + 3HS- -Fe(HS)3- + HS- + DS- + DS- = FeHSDSDS- + 3HS- -Fe(HS)3- + HS- + DS- + TS- = FeHSDSTS- + 3HS- -Fe(HS)3- + HS- + DS- + H[34S]- = FeHSDSH[34S]- + 3HS- -Fe(HS)3- + HS- + DS- + D[34S]- = FeHSDSD[34S]- + 3HS- -Fe(HS)3- + HS- + DS- + T[34S]- = FeHSDST[34S]- + 3HS- -Fe(HS)3- + HS- + TS- + HS- = FeHSTSHS- + 3HS- -Fe(HS)3- + HS- + TS- + DS- = FeHSTSDS- + 3HS- -Fe(HS)3- + HS- + TS- + H[34S]- = FeHSTSH[34S]- + 3HS- -Fe(HS)3- + HS- + TS- + D[34S]- = FeHSTSD[34S]- + 3HS- -Fe(HS)3- + HS- + H[34S]- + HS- = FeHSH[34S]HS- + 3HS- -Fe(HS)3- + HS- + H[34S]- + DS- = FeHSH[34S]DS- + 3HS- -Fe(HS)3- + HS- + H[34S]- + TS- = FeHSH[34S]TS- + 3HS- -Fe(HS)3- + HS- + H[34S]- + H[34S]- = FeHSH[34S]H[34S]- + 3HS- -Fe(HS)3- + HS- + H[34S]- + D[34S]- = FeHSH[34S]D[34S]- + 3HS- -Fe(HS)3- + HS- + H[34S]- + T[34S]- = FeHSH[34S]T[34S]- + 3HS- -Fe(HS)3- + HS- + D[34S]- + HS- = FeHSD[34S]HS- + 3HS- -Fe(HS)3- + HS- + D[34S]- + DS- = FeHSD[34S]DS- + 3HS- -Fe(HS)3- + HS- + D[34S]- + TS- = FeHSD[34S]TS- + 3HS- -Fe(HS)3- + HS- + D[34S]- + H[34S]- = FeHSD[34S]H[34S]- + 3HS- -Fe(HS)3- + HS- + D[34S]- + D[34S]- = FeHSD[34S]D[34S]- + 3HS- -Fe(HS)3- + HS- + D[34S]- + T[34S]- = FeHSD[34S]T[34S]- + 3HS- -Fe(HS)3- + HS- + T[34S]- + HS- = FeHST[34S]HS- + 3HS- -Fe(HS)3- + HS- + T[34S]- + DS- = FeHST[34S]DS- + 3HS- -Fe(HS)3- + HS- + T[34S]- + H[34S]- = FeHST[34S]H[34S]- + 3HS- -Fe(HS)3- + HS- + T[34S]- + D[34S]- = FeHST[34S]D[34S]- + 3HS- -Fe(HS)3- + DS- + HS- + HS- = FeDSHSHS- + 3HS- -Fe(HS)3- + DS- + HS- + DS- = FeDSHSDS- + 3HS- -Fe(HS)3- + DS- + HS- + TS- = FeDSHSTS- + 3HS- -Fe(HS)3- + DS- + HS- + H[34S]- = FeDSHSH[34S]- + 3HS- -Fe(HS)3- + DS- + HS- + D[34S]- = FeDSHSD[34S]- + 3HS- -Fe(HS)3- + DS- + HS- + T[34S]- = FeDSHST[34S]- + 3HS- -Fe(HS)3- + DS- + DS- + HS- = FeDSDSHS- + 3HS- -Fe(HS)3- + DS- + DS- + TS- = FeDSDSTS- + 3HS- -Fe(HS)3- + DS- + DS- + H[34S]- = FeDSDSH[34S]- + 3HS- -Fe(HS)3- + DS- + DS- + T[34S]- = FeDSDST[34S]- + 3HS- -Fe(HS)3- + DS- + TS- + HS- = FeDSTSHS- + 3HS- -Fe(HS)3- + DS- + TS- + DS- = FeDSTSDS- + 3HS- -Fe(HS)3- + DS- + TS- + H[34S]- = FeDSTSH[34S]- + 3HS- -Fe(HS)3- + DS- + TS- + D[34S]- = FeDSTSD[34S]- + 3HS- -Fe(HS)3- + DS- + H[34S]- + HS- = FeDSH[34S]HS- + 3HS- -Fe(HS)3- + DS- + H[34S]- + DS- = FeDSH[34S]DS- + 3HS- -Fe(HS)3- + DS- + H[34S]- + TS- = FeDSH[34S]TS- + 3HS- -Fe(HS)3- + DS- + H[34S]- + H[34S]- = FeDSH[34S]H[34S]- + 3HS- -Fe(HS)3- + DS- + H[34S]- + D[34S]- = FeDSH[34S]D[34S]- + 3HS- -Fe(HS)3- + DS- + H[34S]- + T[34S]- = FeDSH[34S]T[34S]- + 3HS- -Fe(HS)3- + DS- + D[34S]- + HS- = FeDSD[34S]HS- + 3HS- -Fe(HS)3- + DS- + D[34S]- + TS- = FeDSD[34S]TS- + 3HS- -Fe(HS)3- + DS- + D[34S]- + H[34S]- = FeDSD[34S]H[34S]- + 3HS- -Fe(HS)3- + DS- + T[34S]- + HS- = FeDST[34S]HS- + 3HS- -Fe(HS)3- + DS- + T[34S]- + DS- = FeDST[34S]DS- + 3HS- -Fe(HS)3- + DS- + T[34S]- + H[34S]- = FeDST[34S]H[34S]- + 3HS- -Fe(HS)3- + TS- + HS- + HS- = FeTSHSHS- + 3HS- -Fe(HS)3- + TS- + HS- + DS- = FeTSHSDS- + 3HS- -Fe(HS)3- + TS- + HS- + H[34S]- = FeTSHSH[34S]- + 3HS- -Fe(HS)3- + TS- + HS- + D[34S]- = FeTSHSD[34S]- + 3HS- -Fe(HS)3- + TS- + DS- + HS- = FeTSDSHS- + 3HS- -Fe(HS)3- + TS- + DS- + DS- = FeTSDSDS- + 3HS- -Fe(HS)3- + TS- + DS- + H[34S]- = FeTSDSH[34S]- + 3HS- -Fe(HS)3- + TS- + DS- + D[34S]- = FeTSDSD[34S]- + 3HS- -Fe(HS)3- + TS- + H[34S]- + HS- = FeTSH[34S]HS- + 3HS- -Fe(HS)3- + TS- + H[34S]- + DS- = FeTSH[34S]DS- + 3HS- -Fe(HS)3- + TS- + H[34S]- + H[34S]- = FeTSH[34S]H[34S]- + 3HS- -Fe(HS)3- + TS- + H[34S]- + D[34S]- = FeTSH[34S]D[34S]- + 3HS- -Fe(HS)3- + TS- + D[34S]- + HS- = FeTSD[34S]HS- + 3HS- -Fe(HS)3- + TS- + D[34S]- + DS- = FeTSD[34S]DS- + 3HS- -Fe(HS)3- + TS- + D[34S]- + H[34S]- = FeTSD[34S]H[34S]- + 3HS- -Fe(HS)3- + H[34S]- + HS- + HS- = FeH[34S]HSHS- + 3HS- -Fe(HS)3- + H[34S]- + HS- + DS- = FeH[34S]HSDS- + 3HS- -Fe(HS)3- + H[34S]- + HS- + TS- = FeH[34S]HSTS- + 3HS- -Fe(HS)3- + H[34S]- + HS- + H[34S]- = FeH[34S]HSH[34S]- + 3HS- -Fe(HS)3- + H[34S]- + HS- + D[34S]- = FeH[34S]HSD[34S]- + 3HS- -Fe(HS)3- + H[34S]- + HS- + T[34S]- = FeH[34S]HST[34S]- + 3HS- -Fe(HS)3- + H[34S]- + DS- + HS- = FeH[34S]DSHS- + 3HS- -Fe(HS)3- + H[34S]- + DS- + DS- = FeH[34S]DSDS- + 3HS- -Fe(HS)3- + H[34S]- + DS- + TS- = FeH[34S]DSTS- + 3HS- -Fe(HS)3- + H[34S]- + DS- + H[34S]- = FeH[34S]DSH[34S]- + 3HS- -Fe(HS)3- + H[34S]- + DS- + D[34S]- = FeH[34S]DSD[34S]- + 3HS- -Fe(HS)3- + H[34S]- + DS- + T[34S]- = FeH[34S]DST[34S]- + 3HS- -Fe(HS)3- + H[34S]- + TS- + HS- = FeH[34S]TSHS- + 3HS- -Fe(HS)3- + H[34S]- + TS- + DS- = FeH[34S]TSDS- + 3HS- -Fe(HS)3- + H[34S]- + TS- + H[34S]- = FeH[34S]TSH[34S]- + 3HS- -Fe(HS)3- + H[34S]- + TS- + D[34S]- = FeH[34S]TSD[34S]- + 3HS- -Fe(HS)3- + H[34S]- + H[34S]- + HS- = FeH[34S]H[34S]HS- + 3HS- -Fe(HS)3- + H[34S]- + H[34S]- + DS- = FeH[34S]H[34S]DS- + 3HS- -Fe(HS)3- + H[34S]- + H[34S]- + TS- = FeH[34S]H[34S]TS- + 3HS- -Fe(HS)3- + H[34S]- + H[34S]- + H[34S]- = FeH[34S]H[34S]H[34S]- + 3HS- -Fe(HS)3- + H[34S]- + H[34S]- + D[34S]- = FeH[34S]H[34S]D[34S]- + 3HS- -Fe(HS)3- + H[34S]- + H[34S]- + T[34S]- = FeH[34S]H[34S]T[34S]- + 3HS- -Fe(HS)3- + H[34S]- + D[34S]- + HS- = FeH[34S]D[34S]HS- + 3HS- -Fe(HS)3- + H[34S]- + D[34S]- + DS- = FeH[34S]D[34S]DS- + 3HS- -Fe(HS)3- + H[34S]- + D[34S]- + TS- = FeH[34S]D[34S]TS- + 3HS- -Fe(HS)3- + H[34S]- + D[34S]- + H[34S]- = FeH[34S]D[34S]H[34S]- + 3HS- -Fe(HS)3- + H[34S]- + T[34S]- + HS- = FeH[34S]T[34S]HS- + 3HS- -Fe(HS)3- + H[34S]- + T[34S]- + DS- = FeH[34S]T[34S]DS- + 3HS- -Fe(HS)3- + H[34S]- + T[34S]- + H[34S]- = FeH[34S]T[34S]H[34S]- + 3HS- -Fe(HS)3- + D[34S]- + HS- + HS- = FeD[34S]HSHS- + 3HS- -Fe(HS)3- + D[34S]- + HS- + DS- = FeD[34S]HSDS- + 3HS- -Fe(HS)3- + D[34S]- + HS- + TS- = FeD[34S]HSTS- + 3HS- -Fe(HS)3- + D[34S]- + HS- + H[34S]- = FeD[34S]HSH[34S]- + 3HS- -Fe(HS)3- + D[34S]- + HS- + D[34S]- = FeD[34S]HSD[34S]- + 3HS- -Fe(HS)3- + D[34S]- + HS- + T[34S]- = FeD[34S]HST[34S]- + 3HS- -Fe(HS)3- + D[34S]- + DS- + HS- = FeD[34S]DSHS- + 3HS- -Fe(HS)3- + D[34S]- + DS- + TS- = FeD[34S]DSTS- + 3HS- -Fe(HS)3- + D[34S]- + DS- + H[34S]- = FeD[34S]DSH[34S]- + 3HS- -Fe(HS)3- + D[34S]- + TS- + HS- = FeD[34S]TSHS- + 3HS- -Fe(HS)3- + D[34S]- + TS- + DS- = FeD[34S]TSDS- + 3HS- -Fe(HS)3- + D[34S]- + TS- + H[34S]- = FeD[34S]TSH[34S]- + 3HS- -Fe(HS)3- + D[34S]- + H[34S]- + HS- = FeD[34S]H[34S]HS- + 3HS- -Fe(HS)3- + D[34S]- + H[34S]- + DS- = FeD[34S]H[34S]DS- + 3HS- -Fe(HS)3- + D[34S]- + H[34S]- + TS- = FeD[34S]H[34S]TS- + 3HS- -Fe(HS)3- + D[34S]- + H[34S]- + H[34S]- = FeD[34S]H[34S]H[34S]- + 3HS- -Fe(HS)3- + D[34S]- + D[34S]- + HS- = FeD[34S]D[34S]HS- + 3HS- -Fe(HS)3- + D[34S]- + T[34S]- + HS- = FeD[34S]T[34S]HS- + 3HS- -Fe(HS)3- + T[34S]- + HS- + HS- = FeT[34S]HSHS- + 3HS- -Fe(HS)3- + T[34S]- + HS- + DS- = FeT[34S]HSDS- + 3HS- -Fe(HS)3- + T[34S]- + HS- + H[34S]- = FeT[34S]HSH[34S]- + 3HS- -Fe(HS)3- + T[34S]- + HS- + D[34S]- = FeT[34S]HSD[34S]- + 3HS- -Fe(HS)3- + T[34S]- + DS- + HS- = FeT[34S]DSHS- + 3HS- -Fe(HS)3- + T[34S]- + DS- + DS- = FeT[34S]DSDS- + 3HS- -Fe(HS)3- + T[34S]- + DS- + H[34S]- = FeT[34S]DSH[34S]- + 3HS- -Fe(HS)3- + T[34S]- + H[34S]- + HS- = FeT[34S]H[34S]HS- + 3HS- -Fe(HS)3- + T[34S]- + H[34S]- + DS- = FeT[34S]H[34S]DS- + 3HS- -Fe(HS)3- + T[34S]- + H[34S]- + H[34S]- = FeT[34S]H[34S]H[34S]- + 3HS- -Fe(HS)3- + T[34S]- + D[34S]- + HS- = FeT[34S]D[34S]HS- + 3HS- +Fe(HS)3- + HS- + HS- + DS- = FeHSHSDS- + 3 HS- +Fe(HS)3- + HS- + HS- + TS- = FeHSHSTS- + 3 HS- +Fe(HS)3- + HS- + HS- + H[34S]- = FeHSHSH[34S]- + 3 HS- +Fe(HS)3- + HS- + HS- + D[34S]- = FeHSHSD[34S]- + 3 HS- +Fe(HS)3- + HS- + HS- + T[34S]- = FeHSHST[34S]- + 3 HS- +Fe(HS)3- + HS- + DS- + HS- = FeHSDSHS- + 3 HS- +Fe(HS)3- + HS- + DS- + DS- = FeHSDSDS- + 3 HS- +Fe(HS)3- + HS- + DS- + TS- = FeHSDSTS- + 3 HS- +Fe(HS)3- + HS- + DS- + H[34S]- = FeHSDSH[34S]- + 3 HS- +Fe(HS)3- + HS- + DS- + D[34S]- = FeHSDSD[34S]- + 3 HS- +Fe(HS)3- + HS- + DS- + T[34S]- = FeHSDST[34S]- + 3 HS- +Fe(HS)3- + HS- + TS- + HS- = FeHSTSHS- + 3 HS- +Fe(HS)3- + HS- + TS- + DS- = FeHSTSDS- + 3 HS- +Fe(HS)3- + HS- + TS- + H[34S]- = FeHSTSH[34S]- + 3 HS- +Fe(HS)3- + HS- + TS- + D[34S]- = FeHSTSD[34S]- + 3 HS- +Fe(HS)3- + HS- + H[34S]- + HS- = FeHSH[34S]HS- + 3 HS- +Fe(HS)3- + HS- + H[34S]- + DS- = FeHSH[34S]DS- + 3 HS- +Fe(HS)3- + HS- + H[34S]- + TS- = FeHSH[34S]TS- + 3 HS- +Fe(HS)3- + HS- + H[34S]- + H[34S]- = FeHSH[34S]H[34S]- + 3 HS- +Fe(HS)3- + HS- + H[34S]- + D[34S]- = FeHSH[34S]D[34S]- + 3 HS- +Fe(HS)3- + HS- + H[34S]- + T[34S]- = FeHSH[34S]T[34S]- + 3 HS- +Fe(HS)3- + HS- + D[34S]- + HS- = FeHSD[34S]HS- + 3 HS- +Fe(HS)3- + HS- + D[34S]- + DS- = FeHSD[34S]DS- + 3 HS- +Fe(HS)3- + HS- + D[34S]- + TS- = FeHSD[34S]TS- + 3 HS- +Fe(HS)3- + HS- + D[34S]- + H[34S]- = FeHSD[34S]H[34S]- + 3 HS- +Fe(HS)3- + HS- + D[34S]- + D[34S]- = FeHSD[34S]D[34S]- + 3 HS- +Fe(HS)3- + HS- + D[34S]- + T[34S]- = FeHSD[34S]T[34S]- + 3 HS- +Fe(HS)3- + HS- + T[34S]- + HS- = FeHST[34S]HS- + 3 HS- +Fe(HS)3- + HS- + T[34S]- + DS- = FeHST[34S]DS- + 3 HS- +Fe(HS)3- + HS- + T[34S]- + H[34S]- = FeHST[34S]H[34S]- + 3 HS- +Fe(HS)3- + HS- + T[34S]- + D[34S]- = FeHST[34S]D[34S]- + 3 HS- +Fe(HS)3- + DS- + HS- + HS- = FeDSHSHS- + 3 HS- +Fe(HS)3- + DS- + HS- + DS- = FeDSHSDS- + 3 HS- +Fe(HS)3- + DS- + HS- + TS- = FeDSHSTS- + 3 HS- +Fe(HS)3- + DS- + HS- + H[34S]- = FeDSHSH[34S]- + 3 HS- +Fe(HS)3- + DS- + HS- + D[34S]- = FeDSHSD[34S]- + 3 HS- +Fe(HS)3- + DS- + HS- + T[34S]- = FeDSHST[34S]- + 3 HS- +Fe(HS)3- + DS- + DS- + HS- = FeDSDSHS- + 3 HS- +Fe(HS)3- + DS- + DS- + TS- = FeDSDSTS- + 3 HS- +Fe(HS)3- + DS- + DS- + H[34S]- = FeDSDSH[34S]- + 3 HS- +Fe(HS)3- + DS- + DS- + T[34S]- = FeDSDST[34S]- + 3 HS- +Fe(HS)3- + DS- + TS- + HS- = FeDSTSHS- + 3 HS- +Fe(HS)3- + DS- + TS- + DS- = FeDSTSDS- + 3 HS- +Fe(HS)3- + DS- + TS- + H[34S]- = FeDSTSH[34S]- + 3 HS- +Fe(HS)3- + DS- + TS- + D[34S]- = FeDSTSD[34S]- + 3 HS- +Fe(HS)3- + DS- + H[34S]- + HS- = FeDSH[34S]HS- + 3 HS- +Fe(HS)3- + DS- + H[34S]- + DS- = FeDSH[34S]DS- + 3 HS- +Fe(HS)3- + DS- + H[34S]- + TS- = FeDSH[34S]TS- + 3 HS- +Fe(HS)3- + DS- + H[34S]- + H[34S]- = FeDSH[34S]H[34S]- + 3 HS- +Fe(HS)3- + DS- + H[34S]- + D[34S]- = FeDSH[34S]D[34S]- + 3 HS- +Fe(HS)3- + DS- + H[34S]- + T[34S]- = FeDSH[34S]T[34S]- + 3 HS- +Fe(HS)3- + DS- + D[34S]- + HS- = FeDSD[34S]HS- + 3 HS- +Fe(HS)3- + DS- + D[34S]- + TS- = FeDSD[34S]TS- + 3 HS- +Fe(HS)3- + DS- + D[34S]- + H[34S]- = FeDSD[34S]H[34S]- + 3 HS- +Fe(HS)3- + DS- + T[34S]- + HS- = FeDST[34S]HS- + 3 HS- +Fe(HS)3- + DS- + T[34S]- + DS- = FeDST[34S]DS- + 3 HS- +Fe(HS)3- + DS- + T[34S]- + H[34S]- = FeDST[34S]H[34S]- + 3 HS- +Fe(HS)3- + TS- + HS- + HS- = FeTSHSHS- + 3 HS- +Fe(HS)3- + TS- + HS- + DS- = FeTSHSDS- + 3 HS- +Fe(HS)3- + TS- + HS- + H[34S]- = FeTSHSH[34S]- + 3 HS- +Fe(HS)3- + TS- + HS- + D[34S]- = FeTSHSD[34S]- + 3 HS- +Fe(HS)3- + TS- + DS- + HS- = FeTSDSHS- + 3 HS- +Fe(HS)3- + TS- + DS- + DS- = FeTSDSDS- + 3 HS- +Fe(HS)3- + TS- + DS- + H[34S]- = FeTSDSH[34S]- + 3 HS- +Fe(HS)3- + TS- + DS- + D[34S]- = FeTSDSD[34S]- + 3 HS- +Fe(HS)3- + TS- + H[34S]- + HS- = FeTSH[34S]HS- + 3 HS- +Fe(HS)3- + TS- + H[34S]- + DS- = FeTSH[34S]DS- + 3 HS- +Fe(HS)3- + TS- + H[34S]- + H[34S]- = FeTSH[34S]H[34S]- + 3 HS- +Fe(HS)3- + TS- + H[34S]- + D[34S]- = FeTSH[34S]D[34S]- + 3 HS- +Fe(HS)3- + TS- + D[34S]- + HS- = FeTSD[34S]HS- + 3 HS- +Fe(HS)3- + TS- + D[34S]- + DS- = FeTSD[34S]DS- + 3 HS- +Fe(HS)3- + TS- + D[34S]- + H[34S]- = FeTSD[34S]H[34S]- + 3 HS- +Fe(HS)3- + H[34S]- + HS- + HS- = FeH[34S]HSHS- + 3 HS- +Fe(HS)3- + H[34S]- + HS- + DS- = FeH[34S]HSDS- + 3 HS- +Fe(HS)3- + H[34S]- + HS- + TS- = FeH[34S]HSTS- + 3 HS- +Fe(HS)3- + H[34S]- + HS- + H[34S]- = FeH[34S]HSH[34S]- + 3 HS- +Fe(HS)3- + H[34S]- + HS- + D[34S]- = FeH[34S]HSD[34S]- + 3 HS- +Fe(HS)3- + H[34S]- + HS- + T[34S]- = FeH[34S]HST[34S]- + 3 HS- +Fe(HS)3- + H[34S]- + DS- + HS- = FeH[34S]DSHS- + 3 HS- +Fe(HS)3- + H[34S]- + DS- + DS- = FeH[34S]DSDS- + 3 HS- +Fe(HS)3- + H[34S]- + DS- + TS- = FeH[34S]DSTS- + 3 HS- +Fe(HS)3- + H[34S]- + DS- + H[34S]- = FeH[34S]DSH[34S]- + 3 HS- +Fe(HS)3- + H[34S]- + DS- + D[34S]- = FeH[34S]DSD[34S]- + 3 HS- +Fe(HS)3- + H[34S]- + DS- + T[34S]- = FeH[34S]DST[34S]- + 3 HS- +Fe(HS)3- + H[34S]- + TS- + HS- = FeH[34S]TSHS- + 3 HS- +Fe(HS)3- + H[34S]- + TS- + DS- = FeH[34S]TSDS- + 3 HS- +Fe(HS)3- + H[34S]- + TS- + H[34S]- = FeH[34S]TSH[34S]- + 3 HS- +Fe(HS)3- + H[34S]- + TS- + D[34S]- = FeH[34S]TSD[34S]- + 3 HS- +Fe(HS)3- + H[34S]- + H[34S]- + HS- = FeH[34S]H[34S]HS- + 3 HS- +Fe(HS)3- + H[34S]- + H[34S]- + DS- = FeH[34S]H[34S]DS- + 3 HS- +Fe(HS)3- + H[34S]- + H[34S]- + TS- = FeH[34S]H[34S]TS- + 3 HS- +Fe(HS)3- + H[34S]- + H[34S]- + H[34S]- = FeH[34S]H[34S]H[34S]- + 3 HS- +Fe(HS)3- + H[34S]- + H[34S]- + D[34S]- = FeH[34S]H[34S]D[34S]- + 3 HS- +Fe(HS)3- + H[34S]- + H[34S]- + T[34S]- = FeH[34S]H[34S]T[34S]- + 3 HS- +Fe(HS)3- + H[34S]- + D[34S]- + HS- = FeH[34S]D[34S]HS- + 3 HS- +Fe(HS)3- + H[34S]- + D[34S]- + DS- = FeH[34S]D[34S]DS- + 3 HS- +Fe(HS)3- + H[34S]- + D[34S]- + TS- = FeH[34S]D[34S]TS- + 3 HS- +Fe(HS)3- + H[34S]- + D[34S]- + H[34S]- = FeH[34S]D[34S]H[34S]- + 3 HS- +Fe(HS)3- + H[34S]- + T[34S]- + HS- = FeH[34S]T[34S]HS- + 3 HS- +Fe(HS)3- + H[34S]- + T[34S]- + DS- = FeH[34S]T[34S]DS- + 3 HS- +Fe(HS)3- + H[34S]- + T[34S]- + H[34S]- = FeH[34S]T[34S]H[34S]- + 3 HS- +Fe(HS)3- + D[34S]- + HS- + HS- = FeD[34S]HSHS- + 3 HS- +Fe(HS)3- + D[34S]- + HS- + DS- = FeD[34S]HSDS- + 3 HS- +Fe(HS)3- + D[34S]- + HS- + TS- = FeD[34S]HSTS- + 3 HS- +Fe(HS)3- + D[34S]- + HS- + H[34S]- = FeD[34S]HSH[34S]- + 3 HS- +Fe(HS)3- + D[34S]- + HS- + D[34S]- = FeD[34S]HSD[34S]- + 3 HS- +Fe(HS)3- + D[34S]- + HS- + T[34S]- = FeD[34S]HST[34S]- + 3 HS- +Fe(HS)3- + D[34S]- + DS- + HS- = FeD[34S]DSHS- + 3 HS- +Fe(HS)3- + D[34S]- + DS- + TS- = FeD[34S]DSTS- + 3 HS- +Fe(HS)3- + D[34S]- + DS- + H[34S]- = FeD[34S]DSH[34S]- + 3 HS- +Fe(HS)3- + D[34S]- + TS- + HS- = FeD[34S]TSHS- + 3 HS- +Fe(HS)3- + D[34S]- + TS- + DS- = FeD[34S]TSDS- + 3 HS- +Fe(HS)3- + D[34S]- + TS- + H[34S]- = FeD[34S]TSH[34S]- + 3 HS- +Fe(HS)3- + D[34S]- + H[34S]- + HS- = FeD[34S]H[34S]HS- + 3 HS- +Fe(HS)3- + D[34S]- + H[34S]- + DS- = FeD[34S]H[34S]DS- + 3 HS- +Fe(HS)3- + D[34S]- + H[34S]- + TS- = FeD[34S]H[34S]TS- + 3 HS- +Fe(HS)3- + D[34S]- + H[34S]- + H[34S]- = FeD[34S]H[34S]H[34S]- + 3 HS- +Fe(HS)3- + D[34S]- + D[34S]- + HS- = FeD[34S]D[34S]HS- + 3 HS- +Fe(HS)3- + D[34S]- + T[34S]- + HS- = FeD[34S]T[34S]HS- + 3 HS- +Fe(HS)3- + T[34S]- + HS- + HS- = FeT[34S]HSHS- + 3 HS- +Fe(HS)3- + T[34S]- + HS- + DS- = FeT[34S]HSDS- + 3 HS- +Fe(HS)3- + T[34S]- + HS- + H[34S]- = FeT[34S]HSH[34S]- + 3 HS- +Fe(HS)3- + T[34S]- + HS- + D[34S]- = FeT[34S]HSD[34S]- + 3 HS- +Fe(HS)3- + T[34S]- + DS- + HS- = FeT[34S]DSHS- + 3 HS- +Fe(HS)3- + T[34S]- + DS- + DS- = FeT[34S]DSDS- + 3 HS- +Fe(HS)3- + T[34S]- + DS- + H[34S]- = FeT[34S]DSH[34S]- + 3 HS- +Fe(HS)3- + T[34S]- + H[34S]- + HS- = FeT[34S]H[34S]HS- + 3 HS- +Fe(HS)3- + T[34S]- + H[34S]- + DS- = FeT[34S]H[34S]DS- + 3 HS- +Fe(HS)3- + T[34S]- + H[34S]- + H[34S]- = FeT[34S]H[34S]H[34S]- + 3 HS- +Fe(HS)3- + T[34S]- + D[34S]- + HS- = FeT[34S]D[34S]HS- + 3 HS- # # Missing FeHPO4 reactions # @@ -5281,919 +5285,919 @@ FeOH+2 + [18O]T- = Fe[18O]T+2 + OH- # Added Fe(OH)2+ reactions 16Dec09 # Revised 17Dec09, limited the number of species # -Fe(OH)2+ + OH- + OD- = FeOHOD+ + 2OH- -Fe(OH)2+ + OH- + OT- = FeOHOT+ + 2OH- -Fe(OH)2+ + OH- + [18O]H- = FeOH[18O]H+ + 2OH- -Fe(OH)2+ + OH- + [18O]D- = FeOH[18O]D+ + 2OH- -Fe(OH)2+ + OH- + [18O]T- = FeOH[18O]T+ + 2OH- -Fe(OH)2+ + OD- + OH- = FeODOH+ + 2OH- -Fe(OH)2+ + OD- + OD- = FeODOD+ + 2OH- -Fe(OH)2+ + OD- + OT- = FeODOT+ + 2OH- -Fe(OH)2+ + OD- + [18O]H- = FeOD[18O]H+ + 2OH- -Fe(OH)2+ + OD- + [18O]D- = FeOD[18O]D+ + 2OH- -Fe(OH)2+ + OD- + [18O]T- = FeOD[18O]T+ + 2OH- -Fe(OH)2+ + OT- + OH- = FeOTOH+ + 2OH- -Fe(OH)2+ + OT- + OD- = FeOTOD+ + 2OH- -Fe(OH)2+ + OT- + [18O]H- = FeOT[18O]H+ + 2OH- -Fe(OH)2+ + OT- + [18O]D- = FeOT[18O]D+ + 2OH- -Fe(OH)2+ + [18O]H- + OH- = Fe[18O]HOH+ + 2OH- -Fe(OH)2+ + [18O]H- + OD- = Fe[18O]HOD+ + 2OH- -Fe(OH)2+ + [18O]H- + OT- = Fe[18O]HOT+ + 2OH- -Fe(OH)2+ + [18O]H- + [18O]H- = Fe[18O]H[18O]H+ + 2OH- -Fe(OH)2+ + [18O]H- + [18O]D- = Fe[18O]H[18O]D+ + 2OH- -Fe(OH)2+ + [18O]H- + [18O]T- = Fe[18O]H[18O]T+ + 2OH- -Fe(OH)2+ + [18O]D- + OH- = Fe[18O]DOH+ + 2OH- -Fe(OH)2+ + [18O]D- + OD- = Fe[18O]DOD+ + 2OH- -Fe(OH)2+ + [18O]D- + OT- = Fe[18O]DOT+ + 2OH- -Fe(OH)2+ + [18O]D- + [18O]H- = Fe[18O]D[18O]H+ + 2OH- -Fe(OH)2+ + [18O]D- + [18O]D- = Fe[18O]D[18O]D+ + 2OH- -Fe(OH)2+ + [18O]D- + [18O]T- = Fe[18O]D[18O]T+ + 2OH- -Fe(OH)2+ + [18O]T- + OH- = Fe[18O]TOH+ + 2OH- -Fe(OH)2+ + [18O]T- + OD- = Fe[18O]TOD+ + 2OH- -Fe(OH)2+ + [18O]T- + [18O]H- = Fe[18O]T[18O]H+ + 2OH- -Fe(OH)2+ + [18O]T- + [18O]D- = Fe[18O]T[18O]D+ + 2OH- +Fe(OH)2+ + OH- + OD- = FeOHOD+ + 2 OH- +Fe(OH)2+ + OH- + OT- = FeOHOT+ + 2 OH- +Fe(OH)2+ + OH- + [18O]H- = FeOH[18O]H+ + 2 OH- +Fe(OH)2+ + OH- + [18O]D- = FeOH[18O]D+ + 2 OH- +Fe(OH)2+ + OH- + [18O]T- = FeOH[18O]T+ + 2 OH- +Fe(OH)2+ + OD- + OH- = FeODOH+ + 2 OH- +Fe(OH)2+ + OD- + OD- = FeODOD+ + 2 OH- +Fe(OH)2+ + OD- + OT- = FeODOT+ + 2 OH- +Fe(OH)2+ + OD- + [18O]H- = FeOD[18O]H+ + 2 OH- +Fe(OH)2+ + OD- + [18O]D- = FeOD[18O]D+ + 2 OH- +Fe(OH)2+ + OD- + [18O]T- = FeOD[18O]T+ + 2 OH- +Fe(OH)2+ + OT- + OH- = FeOTOH+ + 2 OH- +Fe(OH)2+ + OT- + OD- = FeOTOD+ + 2 OH- +Fe(OH)2+ + OT- + [18O]H- = FeOT[18O]H+ + 2 OH- +Fe(OH)2+ + OT- + [18O]D- = FeOT[18O]D+ + 2 OH- +Fe(OH)2+ + [18O]H- + OH- = Fe[18O]HOH+ + 2 OH- +Fe(OH)2+ + [18O]H- + OD- = Fe[18O]HOD+ + 2 OH- +Fe(OH)2+ + [18O]H- + OT- = Fe[18O]HOT+ + 2 OH- +Fe(OH)2+ + [18O]H- + [18O]H- = Fe[18O]H[18O]H+ + 2 OH- +Fe(OH)2+ + [18O]H- + [18O]D- = Fe[18O]H[18O]D+ + 2 OH- +Fe(OH)2+ + [18O]H- + [18O]T- = Fe[18O]H[18O]T+ + 2 OH- +Fe(OH)2+ + [18O]D- + OH- = Fe[18O]DOH+ + 2 OH- +Fe(OH)2+ + [18O]D- + OD- = Fe[18O]DOD+ + 2 OH- +Fe(OH)2+ + [18O]D- + OT- = Fe[18O]DOT+ + 2 OH- +Fe(OH)2+ + [18O]D- + [18O]H- = Fe[18O]D[18O]H+ + 2 OH- +Fe(OH)2+ + [18O]D- + [18O]D- = Fe[18O]D[18O]D+ + 2 OH- +Fe(OH)2+ + [18O]D- + [18O]T- = Fe[18O]D[18O]T+ + 2 OH- +Fe(OH)2+ + [18O]T- + OH- = Fe[18O]TOH+ + 2 OH- +Fe(OH)2+ + [18O]T- + OD- = Fe[18O]TOD+ + 2 OH- +Fe(OH)2+ + [18O]T- + [18O]H- = Fe[18O]T[18O]H+ + 2 OH- +Fe(OH)2+ + [18O]T- + [18O]D- = Fe[18O]T[18O]D+ + 2 OH- # # Added Fe(OH)3 reactions 16Dec09 # Revised 17Dec09, limited the number of species # -Fe(OH)3 + OH- + OH- + OD- = FeOHOHOD + 3OH- -Fe(OH)3 + OH- + OH- + OT- = FeOHOHOT + 3OH- -Fe(OH)3 + OH- + OH- + [18O]H- = FeOHOH[18O]H + 3OH- -Fe(OH)3 + OH- + OH- + [18O]D- = FeOHOH[18O]D + 3OH- -Fe(OH)3 + OH- + OH- + [18O]T- = FeOHOH[18O]T + 3OH- -Fe(OH)3 + OH- + OD- + OH- = FeOHODOH + 3OH- -Fe(OH)3 + OH- + OD- + OD- = FeOHODOD + 3OH- -Fe(OH)3 + OH- + OD- + OT- = FeOHODOT + 3OH- -Fe(OH)3 + OH- + OD- + [18O]H- = FeOHOD[18O]H + 3OH- -Fe(OH)3 + OH- + OD- + [18O]D- = FeOHOD[18O]D + 3OH- -Fe(OH)3 + OH- + OD- + [18O]T- = FeOHOD[18O]T + 3OH- -Fe(OH)3 + OH- + OT- + OH- = FeOHOTOH + 3OH- -Fe(OH)3 + OH- + OT- + OD- = FeOHOTOD + 3OH- -Fe(OH)3 + OH- + OT- + [18O]H- = FeOHOT[18O]H + 3OH- -Fe(OH)3 + OH- + OT- + [18O]D- = FeOHOT[18O]D + 3OH- -Fe(OH)3 + OH- + [18O]H- + OH- = FeOH[18O]HOH + 3OH- -Fe(OH)3 + OH- + [18O]H- + OD- = FeOH[18O]HOD + 3OH- -Fe(OH)3 + OH- + [18O]H- + OT- = FeOH[18O]HOT + 3OH- -Fe(OH)3 + OH- + [18O]H- + [18O]H- = FeOH[18O]H[18O]H + 3OH- -Fe(OH)3 + OH- + [18O]H- + [18O]D- = FeOH[18O]H[18O]D + 3OH- -Fe(OH)3 + OH- + [18O]H- + [18O]T- = FeOH[18O]H[18O]T + 3OH- -Fe(OH)3 + OH- + [18O]D- + OH- = FeOH[18O]DOH + 3OH- -Fe(OH)3 + OH- + [18O]D- + OD- = FeOH[18O]DOD + 3OH- -Fe(OH)3 + OH- + [18O]D- + OT- = FeOH[18O]DOT + 3OH- -Fe(OH)3 + OH- + [18O]D- + [18O]H- = FeOH[18O]D[18O]H + 3OH- -Fe(OH)3 + OH- + [18O]D- + [18O]D- = FeOH[18O]D[18O]D + 3OH- -Fe(OH)3 + OH- + [18O]D- + [18O]T- = FeOH[18O]D[18O]T + 3OH- -Fe(OH)3 + OH- + [18O]T- + OH- = FeOH[18O]TOH + 3OH- -Fe(OH)3 + OH- + [18O]T- + OD- = FeOH[18O]TOD + 3OH- -Fe(OH)3 + OH- + [18O]T- + [18O]H- = FeOH[18O]T[18O]H + 3OH- -Fe(OH)3 + OH- + [18O]T- + [18O]D- = FeOH[18O]T[18O]D + 3OH- -Fe(OH)3 + OD- + OH- + OH- = FeODOHOH + 3OH- -Fe(OH)3 + OD- + OH- + OD- = FeODOHOD + 3OH- -Fe(OH)3 + OD- + OH- + OT- = FeODOHOT + 3OH- -Fe(OH)3 + OD- + OH- + [18O]H- = FeODOH[18O]H + 3OH- -Fe(OH)3 + OD- + OH- + [18O]D- = FeODOH[18O]D + 3OH- -Fe(OH)3 + OD- + OH- + [18O]T- = FeODOH[18O]T + 3OH- -Fe(OH)3 + OD- + OD- + OH- = FeODODOH + 3OH- -Fe(OH)3 + OD- + OD- + OT- = FeODODOT + 3OH- -Fe(OH)3 + OD- + OD- + [18O]H- = FeODOD[18O]H + 3OH- -Fe(OH)3 + OD- + OD- + [18O]T- = FeODOD[18O]T + 3OH- -Fe(OH)3 + OD- + OT- + OH- = FeODOTOH + 3OH- -Fe(OH)3 + OD- + OT- + OD- = FeODOTOD + 3OH- -Fe(OH)3 + OD- + OT- + [18O]H- = FeODOT[18O]H + 3OH- -Fe(OH)3 + OD- + OT- + [18O]D- = FeODOT[18O]D + 3OH- -Fe(OH)3 + OD- + [18O]H- + OH- = FeOD[18O]HOH + 3OH- -Fe(OH)3 + OD- + [18O]H- + OD- = FeOD[18O]HOD + 3OH- -Fe(OH)3 + OD- + [18O]H- + OT- = FeOD[18O]HOT + 3OH- -Fe(OH)3 + OD- + [18O]H- + [18O]H- = FeOD[18O]H[18O]H + 3OH- -Fe(OH)3 + OD- + [18O]H- + [18O]D- = FeOD[18O]H[18O]D + 3OH- -Fe(OH)3 + OD- + [18O]H- + [18O]T- = FeOD[18O]H[18O]T + 3OH- -Fe(OH)3 + OD- + [18O]D- + OH- = FeOD[18O]DOH + 3OH- -Fe(OH)3 + OD- + [18O]D- + OT- = FeOD[18O]DOT + 3OH- -Fe(OH)3 + OD- + [18O]D- + [18O]H- = FeOD[18O]D[18O]H + 3OH- -Fe(OH)3 + OD- + [18O]T- + OH- = FeOD[18O]TOH + 3OH- -Fe(OH)3 + OD- + [18O]T- + OD- = FeOD[18O]TOD + 3OH- -Fe(OH)3 + OD- + [18O]T- + [18O]H- = FeOD[18O]T[18O]H + 3OH- -Fe(OH)3 + OT- + OH- + OH- = FeOTOHOH + 3OH- -Fe(OH)3 + OT- + OH- + OD- = FeOTOHOD + 3OH- -Fe(OH)3 + OT- + OH- + [18O]H- = FeOTOH[18O]H + 3OH- -Fe(OH)3 + OT- + OH- + [18O]D- = FeOTOH[18O]D + 3OH- -Fe(OH)3 + OT- + OD- + OH- = FeOTODOH + 3OH- -Fe(OH)3 + OT- + OD- + OD- = FeOTODOD + 3OH- -Fe(OH)3 + OT- + OD- + [18O]H- = FeOTOD[18O]H + 3OH- -Fe(OH)3 + OT- + OD- + [18O]D- = FeOTOD[18O]D + 3OH- -Fe(OH)3 + OT- + [18O]H- + OH- = FeOT[18O]HOH + 3OH- -Fe(OH)3 + OT- + [18O]H- + OD- = FeOT[18O]HOD + 3OH- -Fe(OH)3 + OT- + [18O]H- + [18O]H- = FeOT[18O]H[18O]H + 3OH- -Fe(OH)3 + OT- + [18O]H- + [18O]D- = FeOT[18O]H[18O]D + 3OH- -Fe(OH)3 + OT- + [18O]D- + OH- = FeOT[18O]DOH + 3OH- -Fe(OH)3 + OT- + [18O]D- + OD- = FeOT[18O]DOD + 3OH- -Fe(OH)3 + OT- + [18O]D- + [18O]H- = FeOT[18O]D[18O]H + 3OH- -Fe(OH)3 + [18O]H- + OH- + OH- = Fe[18O]HOHOH + 3OH- -Fe(OH)3 + [18O]H- + OH- + OD- = Fe[18O]HOHOD + 3OH- -Fe(OH)3 + [18O]H- + OH- + OT- = Fe[18O]HOHOT + 3OH- -Fe(OH)3 + [18O]H- + OH- + [18O]H- = Fe[18O]HOH[18O]H + 3OH- -Fe(OH)3 + [18O]H- + OH- + [18O]D- = Fe[18O]HOH[18O]D + 3OH- -Fe(OH)3 + [18O]H- + OH- + [18O]T- = Fe[18O]HOH[18O]T + 3OH- -Fe(OH)3 + [18O]H- + OD- + OH- = Fe[18O]HODOH + 3OH- -Fe(OH)3 + [18O]H- + OD- + OD- = Fe[18O]HODOD + 3OH- -Fe(OH)3 + [18O]H- + OD- + OT- = Fe[18O]HODOT + 3OH- -Fe(OH)3 + [18O]H- + OD- + [18O]H- = Fe[18O]HOD[18O]H + 3OH- -Fe(OH)3 + [18O]H- + OD- + [18O]D- = Fe[18O]HOD[18O]D + 3OH- -Fe(OH)3 + [18O]H- + OD- + [18O]T- = Fe[18O]HOD[18O]T + 3OH- -Fe(OH)3 + [18O]H- + OT- + OH- = Fe[18O]HOTOH + 3OH- -Fe(OH)3 + [18O]H- + OT- + OD- = Fe[18O]HOTOD + 3OH- -Fe(OH)3 + [18O]H- + OT- + [18O]H- = Fe[18O]HOT[18O]H + 3OH- -Fe(OH)3 + [18O]H- + OT- + [18O]D- = Fe[18O]HOT[18O]D + 3OH- -Fe(OH)3 + [18O]H- + [18O]H- + OH- = Fe[18O]H[18O]HOH + 3OH- -Fe(OH)3 + [18O]H- + [18O]H- + OD- = Fe[18O]H[18O]HOD + 3OH- -Fe(OH)3 + [18O]H- + [18O]H- + OT- = Fe[18O]H[18O]HOT + 3OH- -Fe(OH)3 + [18O]H- + [18O]D- + OH- = Fe[18O]H[18O]DOH + 3OH- -Fe(OH)3 + [18O]H- + [18O]D- + OD- = Fe[18O]H[18O]DOD + 3OH- -Fe(OH)3 + [18O]H- + [18O]D- + OT- = Fe[18O]H[18O]DOT + 3OH- -Fe(OH)3 + [18O]H- + [18O]T- + OH- = Fe[18O]H[18O]TOH + 3OH- -Fe(OH)3 + [18O]H- + [18O]T- + OD- = Fe[18O]H[18O]TOD + 3OH- -Fe(OH)3 + [18O]D- + OH- + OH- = Fe[18O]DOHOH + 3OH- -Fe(OH)3 + [18O]D- + OH- + OD- = Fe[18O]DOHOD + 3OH- -Fe(OH)3 + [18O]D- + OH- + OT- = Fe[18O]DOHOT + 3OH- -Fe(OH)3 + [18O]D- + OH- + [18O]H- = Fe[18O]DOH[18O]H + 3OH- -Fe(OH)3 + [18O]D- + OH- + [18O]D- = Fe[18O]DOH[18O]D + 3OH- -Fe(OH)3 + [18O]D- + OH- + [18O]T- = Fe[18O]DOH[18O]T + 3OH- -Fe(OH)3 + [18O]D- + OD- + OH- = Fe[18O]DODOH + 3OH- -Fe(OH)3 + [18O]D- + OD- + OT- = Fe[18O]DODOT + 3OH- -Fe(OH)3 + [18O]D- + OD- + [18O]H- = Fe[18O]DOD[18O]H + 3OH- -Fe(OH)3 + [18O]D- + OT- + OH- = Fe[18O]DOTOH + 3OH- -Fe(OH)3 + [18O]D- + OT- + OD- = Fe[18O]DOTOD + 3OH- -Fe(OH)3 + [18O]D- + OT- + [18O]H- = Fe[18O]DOT[18O]H + 3OH- -Fe(OH)3 + [18O]D- + [18O]H- + OH- = Fe[18O]D[18O]HOH + 3OH- -Fe(OH)3 + [18O]D- + [18O]H- + OD- = Fe[18O]D[18O]HOD + 3OH- -Fe(OH)3 + [18O]D- + [18O]H- + OT- = Fe[18O]D[18O]HOT + 3OH- -Fe(OH)3 + [18O]D- + [18O]D- + OH- = Fe[18O]D[18O]DOH + 3OH- -Fe(OH)3 + [18O]D- + [18O]T- + OH- = Fe[18O]D[18O]TOH + 3OH- -Fe(OH)3 + [18O]T- + OH- + OH- = Fe[18O]TOHOH + 3OH- -Fe(OH)3 + [18O]T- + OH- + OD- = Fe[18O]TOHOD + 3OH- -Fe(OH)3 + [18O]T- + OH- + [18O]H- = Fe[18O]TOH[18O]H + 3OH- -Fe(OH)3 + [18O]T- + OH- + [18O]D- = Fe[18O]TOH[18O]D + 3OH- -Fe(OH)3 + [18O]T- + OD- + OH- = Fe[18O]TODOH + 3OH- -Fe(OH)3 + [18O]T- + OD- + OD- = Fe[18O]TODOD + 3OH- -Fe(OH)3 + [18O]T- + OD- + [18O]H- = Fe[18O]TOD[18O]H + 3OH- -Fe(OH)3 + [18O]T- + [18O]H- + OH- = Fe[18O]T[18O]HOH + 3OH- -Fe(OH)3 + [18O]T- + [18O]H- + OD- = Fe[18O]T[18O]HOD + 3OH- -Fe(OH)3 + [18O]T- + [18O]D- + OH- = Fe[18O]T[18O]DOH + 3OH- +Fe(OH)3 + OH- + OH- + OD- = FeOHOHOD + 3 OH- +Fe(OH)3 + OH- + OH- + OT- = FeOHOHOT + 3 OH- +Fe(OH)3 + OH- + OH- + [18O]H- = FeOHOH[18O]H + 3 OH- +Fe(OH)3 + OH- + OH- + [18O]D- = FeOHOH[18O]D + 3 OH- +Fe(OH)3 + OH- + OH- + [18O]T- = FeOHOH[18O]T + 3 OH- +Fe(OH)3 + OH- + OD- + OH- = FeOHODOH + 3 OH- +Fe(OH)3 + OH- + OD- + OD- = FeOHODOD + 3 OH- +Fe(OH)3 + OH- + OD- + OT- = FeOHODOT + 3 OH- +Fe(OH)3 + OH- + OD- + [18O]H- = FeOHOD[18O]H + 3 OH- +Fe(OH)3 + OH- + OD- + [18O]D- = FeOHOD[18O]D + 3 OH- +Fe(OH)3 + OH- + OD- + [18O]T- = FeOHOD[18O]T + 3 OH- +Fe(OH)3 + OH- + OT- + OH- = FeOHOTOH + 3 OH- +Fe(OH)3 + OH- + OT- + OD- = FeOHOTOD + 3 OH- +Fe(OH)3 + OH- + OT- + [18O]H- = FeOHOT[18O]H + 3 OH- +Fe(OH)3 + OH- + OT- + [18O]D- = FeOHOT[18O]D + 3 OH- +Fe(OH)3 + OH- + [18O]H- + OH- = FeOH[18O]HOH + 3 OH- +Fe(OH)3 + OH- + [18O]H- + OD- = FeOH[18O]HOD + 3 OH- +Fe(OH)3 + OH- + [18O]H- + OT- = FeOH[18O]HOT + 3 OH- +Fe(OH)3 + OH- + [18O]H- + [18O]H- = FeOH[18O]H[18O]H + 3 OH- +Fe(OH)3 + OH- + [18O]H- + [18O]D- = FeOH[18O]H[18O]D + 3 OH- +Fe(OH)3 + OH- + [18O]H- + [18O]T- = FeOH[18O]H[18O]T + 3 OH- +Fe(OH)3 + OH- + [18O]D- + OH- = FeOH[18O]DOH + 3 OH- +Fe(OH)3 + OH- + [18O]D- + OD- = FeOH[18O]DOD + 3 OH- +Fe(OH)3 + OH- + [18O]D- + OT- = FeOH[18O]DOT + 3 OH- +Fe(OH)3 + OH- + [18O]D- + [18O]H- = FeOH[18O]D[18O]H + 3 OH- +Fe(OH)3 + OH- + [18O]D- + [18O]D- = FeOH[18O]D[18O]D + 3 OH- +Fe(OH)3 + OH- + [18O]D- + [18O]T- = FeOH[18O]D[18O]T + 3 OH- +Fe(OH)3 + OH- + [18O]T- + OH- = FeOH[18O]TOH + 3 OH- +Fe(OH)3 + OH- + [18O]T- + OD- = FeOH[18O]TOD + 3 OH- +Fe(OH)3 + OH- + [18O]T- + [18O]H- = FeOH[18O]T[18O]H + 3 OH- +Fe(OH)3 + OH- + [18O]T- + [18O]D- = FeOH[18O]T[18O]D + 3 OH- +Fe(OH)3 + OD- + OH- + OH- = FeODOHOH + 3 OH- +Fe(OH)3 + OD- + OH- + OD- = FeODOHOD + 3 OH- +Fe(OH)3 + OD- + OH- + OT- = FeODOHOT + 3 OH- +Fe(OH)3 + OD- + OH- + [18O]H- = FeODOH[18O]H + 3 OH- +Fe(OH)3 + OD- + OH- + [18O]D- = FeODOH[18O]D + 3 OH- +Fe(OH)3 + OD- + OH- + [18O]T- = FeODOH[18O]T + 3 OH- +Fe(OH)3 + OD- + OD- + OH- = FeODODOH + 3 OH- +Fe(OH)3 + OD- + OD- + OT- = FeODODOT + 3 OH- +Fe(OH)3 + OD- + OD- + [18O]H- = FeODOD[18O]H + 3 OH- +Fe(OH)3 + OD- + OD- + [18O]T- = FeODOD[18O]T + 3 OH- +Fe(OH)3 + OD- + OT- + OH- = FeODOTOH + 3 OH- +Fe(OH)3 + OD- + OT- + OD- = FeODOTOD + 3 OH- +Fe(OH)3 + OD- + OT- + [18O]H- = FeODOT[18O]H + 3 OH- +Fe(OH)3 + OD- + OT- + [18O]D- = FeODOT[18O]D + 3 OH- +Fe(OH)3 + OD- + [18O]H- + OH- = FeOD[18O]HOH + 3 OH- +Fe(OH)3 + OD- + [18O]H- + OD- = FeOD[18O]HOD + 3 OH- +Fe(OH)3 + OD- + [18O]H- + OT- = FeOD[18O]HOT + 3 OH- +Fe(OH)3 + OD- + [18O]H- + [18O]H- = FeOD[18O]H[18O]H + 3 OH- +Fe(OH)3 + OD- + [18O]H- + [18O]D- = FeOD[18O]H[18O]D + 3 OH- +Fe(OH)3 + OD- + [18O]H- + [18O]T- = FeOD[18O]H[18O]T + 3 OH- +Fe(OH)3 + OD- + [18O]D- + OH- = FeOD[18O]DOH + 3 OH- +Fe(OH)3 + OD- + [18O]D- + OT- = FeOD[18O]DOT + 3 OH- +Fe(OH)3 + OD- + [18O]D- + [18O]H- = FeOD[18O]D[18O]H + 3 OH- +Fe(OH)3 + OD- + [18O]T- + OH- = FeOD[18O]TOH + 3 OH- +Fe(OH)3 + OD- + [18O]T- + OD- = FeOD[18O]TOD + 3 OH- +Fe(OH)3 + OD- + [18O]T- + [18O]H- = FeOD[18O]T[18O]H + 3 OH- +Fe(OH)3 + OT- + OH- + OH- = FeOTOHOH + 3 OH- +Fe(OH)3 + OT- + OH- + OD- = FeOTOHOD + 3 OH- +Fe(OH)3 + OT- + OH- + [18O]H- = FeOTOH[18O]H + 3 OH- +Fe(OH)3 + OT- + OH- + [18O]D- = FeOTOH[18O]D + 3 OH- +Fe(OH)3 + OT- + OD- + OH- = FeOTODOH + 3 OH- +Fe(OH)3 + OT- + OD- + OD- = FeOTODOD + 3 OH- +Fe(OH)3 + OT- + OD- + [18O]H- = FeOTOD[18O]H + 3 OH- +Fe(OH)3 + OT- + OD- + [18O]D- = FeOTOD[18O]D + 3 OH- +Fe(OH)3 + OT- + [18O]H- + OH- = FeOT[18O]HOH + 3 OH- +Fe(OH)3 + OT- + [18O]H- + OD- = FeOT[18O]HOD + 3 OH- +Fe(OH)3 + OT- + [18O]H- + [18O]H- = FeOT[18O]H[18O]H + 3 OH- +Fe(OH)3 + OT- + [18O]H- + [18O]D- = FeOT[18O]H[18O]D + 3 OH- +Fe(OH)3 + OT- + [18O]D- + OH- = FeOT[18O]DOH + 3 OH- +Fe(OH)3 + OT- + [18O]D- + OD- = FeOT[18O]DOD + 3 OH- +Fe(OH)3 + OT- + [18O]D- + [18O]H- = FeOT[18O]D[18O]H + 3 OH- +Fe(OH)3 + [18O]H- + OH- + OH- = Fe[18O]HOHOH + 3 OH- +Fe(OH)3 + [18O]H- + OH- + OD- = Fe[18O]HOHOD + 3 OH- +Fe(OH)3 + [18O]H- + OH- + OT- = Fe[18O]HOHOT + 3 OH- +Fe(OH)3 + [18O]H- + OH- + [18O]H- = Fe[18O]HOH[18O]H + 3 OH- +Fe(OH)3 + [18O]H- + OH- + [18O]D- = Fe[18O]HOH[18O]D + 3 OH- +Fe(OH)3 + [18O]H- + OH- + [18O]T- = Fe[18O]HOH[18O]T + 3 OH- +Fe(OH)3 + [18O]H- + OD- + OH- = Fe[18O]HODOH + 3 OH- +Fe(OH)3 + [18O]H- + OD- + OD- = Fe[18O]HODOD + 3 OH- +Fe(OH)3 + [18O]H- + OD- + OT- = Fe[18O]HODOT + 3 OH- +Fe(OH)3 + [18O]H- + OD- + [18O]H- = Fe[18O]HOD[18O]H + 3 OH- +Fe(OH)3 + [18O]H- + OD- + [18O]D- = Fe[18O]HOD[18O]D + 3 OH- +Fe(OH)3 + [18O]H- + OD- + [18O]T- = Fe[18O]HOD[18O]T + 3 OH- +Fe(OH)3 + [18O]H- + OT- + OH- = Fe[18O]HOTOH + 3 OH- +Fe(OH)3 + [18O]H- + OT- + OD- = Fe[18O]HOTOD + 3 OH- +Fe(OH)3 + [18O]H- + OT- + [18O]H- = Fe[18O]HOT[18O]H + 3 OH- +Fe(OH)3 + [18O]H- + OT- + [18O]D- = Fe[18O]HOT[18O]D + 3 OH- +Fe(OH)3 + [18O]H- + [18O]H- + OH- = Fe[18O]H[18O]HOH + 3 OH- +Fe(OH)3 + [18O]H- + [18O]H- + OD- = Fe[18O]H[18O]HOD + 3 OH- +Fe(OH)3 + [18O]H- + [18O]H- + OT- = Fe[18O]H[18O]HOT + 3 OH- +Fe(OH)3 + [18O]H- + [18O]D- + OH- = Fe[18O]H[18O]DOH + 3 OH- +Fe(OH)3 + [18O]H- + [18O]D- + OD- = Fe[18O]H[18O]DOD + 3 OH- +Fe(OH)3 + [18O]H- + [18O]D- + OT- = Fe[18O]H[18O]DOT + 3 OH- +Fe(OH)3 + [18O]H- + [18O]T- + OH- = Fe[18O]H[18O]TOH + 3 OH- +Fe(OH)3 + [18O]H- + [18O]T- + OD- = Fe[18O]H[18O]TOD + 3 OH- +Fe(OH)3 + [18O]D- + OH- + OH- = Fe[18O]DOHOH + 3 OH- +Fe(OH)3 + [18O]D- + OH- + OD- = Fe[18O]DOHOD + 3 OH- +Fe(OH)3 + [18O]D- + OH- + OT- = Fe[18O]DOHOT + 3 OH- +Fe(OH)3 + [18O]D- + OH- + [18O]H- = Fe[18O]DOH[18O]H + 3 OH- +Fe(OH)3 + [18O]D- + OH- + [18O]D- = Fe[18O]DOH[18O]D + 3 OH- +Fe(OH)3 + [18O]D- + OH- + [18O]T- = Fe[18O]DOH[18O]T + 3 OH- +Fe(OH)3 + [18O]D- + OD- + OH- = Fe[18O]DODOH + 3 OH- +Fe(OH)3 + [18O]D- + OD- + OT- = Fe[18O]DODOT + 3 OH- +Fe(OH)3 + [18O]D- + OD- + [18O]H- = Fe[18O]DOD[18O]H + 3 OH- +Fe(OH)3 + [18O]D- + OT- + OH- = Fe[18O]DOTOH + 3 OH- +Fe(OH)3 + [18O]D- + OT- + OD- = Fe[18O]DOTOD + 3 OH- +Fe(OH)3 + [18O]D- + OT- + [18O]H- = Fe[18O]DOT[18O]H + 3 OH- +Fe(OH)3 + [18O]D- + [18O]H- + OH- = Fe[18O]D[18O]HOH + 3 OH- +Fe(OH)3 + [18O]D- + [18O]H- + OD- = Fe[18O]D[18O]HOD + 3 OH- +Fe(OH)3 + [18O]D- + [18O]H- + OT- = Fe[18O]D[18O]HOT + 3 OH- +Fe(OH)3 + [18O]D- + [18O]D- + OH- = Fe[18O]D[18O]DOH + 3 OH- +Fe(OH)3 + [18O]D- + [18O]T- + OH- = Fe[18O]D[18O]TOH + 3 OH- +Fe(OH)3 + [18O]T- + OH- + OH- = Fe[18O]TOHOH + 3 OH- +Fe(OH)3 + [18O]T- + OH- + OD- = Fe[18O]TOHOD + 3 OH- +Fe(OH)3 + [18O]T- + OH- + [18O]H- = Fe[18O]TOH[18O]H + 3 OH- +Fe(OH)3 + [18O]T- + OH- + [18O]D- = Fe[18O]TOH[18O]D + 3 OH- +Fe(OH)3 + [18O]T- + OD- + OH- = Fe[18O]TODOH + 3 OH- +Fe(OH)3 + [18O]T- + OD- + OD- = Fe[18O]TODOD + 3 OH- +Fe(OH)3 + [18O]T- + OD- + [18O]H- = Fe[18O]TOD[18O]H + 3 OH- +Fe(OH)3 + [18O]T- + [18O]H- + OH- = Fe[18O]T[18O]HOH + 3 OH- +Fe(OH)3 + [18O]T- + [18O]H- + OD- = Fe[18O]T[18O]HOD + 3 OH- +Fe(OH)3 + [18O]T- + [18O]D- + OH- = Fe[18O]T[18O]DOH + 3 OH- # # Added Fe(OH)4- reactions 16Dec09 # Revised 17Dec09, limited the number of species # -Fe(OH)4- + OH- + OH- + OH- + OD- = FeOHOHOHOD- + 4OH- -Fe(OH)4- + OH- + OH- + OH- + OT- = FeOHOHOHOT- + 4OH- -Fe(OH)4- + OH- + OH- + OH- + [18O]H- = FeOHOHOH[18O]H- + 4OH- -Fe(OH)4- + OH- + OH- + OH- + [18O]D- = FeOHOHOH[18O]D- + 4OH- -Fe(OH)4- + OH- + OH- + OH- + [18O]T- = FeOHOHOH[18O]T- + 4OH- -Fe(OH)4- + OH- + OH- + OD- + OH- = FeOHOHODOH- + 4OH- -Fe(OH)4- + OH- + OH- + OD- + OD- = FeOHOHODOD- + 4OH- -Fe(OH)4- + OH- + OH- + OD- + OT- = FeOHOHODOT- + 4OH- -Fe(OH)4- + OH- + OH- + OD- + [18O]H- = FeOHOHOD[18O]H- + 4OH- -Fe(OH)4- + OH- + OH- + OD- + [18O]D- = FeOHOHOD[18O]D- + 4OH- -Fe(OH)4- + OH- + OH- + OD- + [18O]T- = FeOHOHOD[18O]T- + 4OH- -Fe(OH)4- + OH- + OH- + OT- + OH- = FeOHOHOTOH- + 4OH- -Fe(OH)4- + OH- + OH- + OT- + OD- = FeOHOHOTOD- + 4OH- -Fe(OH)4- + OH- + OH- + OT- + [18O]H- = FeOHOHOT[18O]H- + 4OH- -Fe(OH)4- + OH- + OH- + OT- + [18O]D- = FeOHOHOT[18O]D- + 4OH- -Fe(OH)4- + OH- + OH- + [18O]H- + OH- = FeOHOH[18O]HOH- + 4OH- -Fe(OH)4- + OH- + OH- + [18O]H- + OD- = FeOHOH[18O]HOD- + 4OH- -Fe(OH)4- + OH- + OH- + [18O]H- + OT- = FeOHOH[18O]HOT- + 4OH- -Fe(OH)4- + OH- + OH- + [18O]H- + [18O]H- = FeOHOH[18O]H[18O]H- + 4OH- -Fe(OH)4- + OH- + OH- + [18O]H- + [18O]D- = FeOHOH[18O]H[18O]D- + 4OH- -Fe(OH)4- + OH- + OH- + [18O]H- + [18O]T- = FeOHOH[18O]H[18O]T- + 4OH- -Fe(OH)4- + OH- + OH- + [18O]D- + OH- = FeOHOH[18O]DOH- + 4OH- -Fe(OH)4- + OH- + OH- + [18O]D- + OD- = FeOHOH[18O]DOD- + 4OH- -Fe(OH)4- + OH- + OH- + [18O]D- + OT- = FeOHOH[18O]DOT- + 4OH- -Fe(OH)4- + OH- + OH- + [18O]D- + [18O]H- = FeOHOH[18O]D[18O]H- + 4OH- -Fe(OH)4- + OH- + OH- + [18O]D- + [18O]D- = FeOHOH[18O]D[18O]D- + 4OH- -Fe(OH)4- + OH- + OH- + [18O]D- + [18O]T- = FeOHOH[18O]D[18O]T- + 4OH- -Fe(OH)4- + OH- + OH- + [18O]T- + OH- = FeOHOH[18O]TOH- + 4OH- -Fe(OH)4- + OH- + OH- + [18O]T- + OD- = FeOHOH[18O]TOD- + 4OH- -Fe(OH)4- + OH- + OH- + [18O]T- + [18O]H- = FeOHOH[18O]T[18O]H- + 4OH- -Fe(OH)4- + OH- + OH- + [18O]T- + [18O]D- = FeOHOH[18O]T[18O]D- + 4OH- -Fe(OH)4- + OH- + OD- + OH- + OH- = FeOHODOHOH- + 4OH- -Fe(OH)4- + OH- + OD- + OH- + OD- = FeOHODOHOD- + 4OH- -Fe(OH)4- + OH- + OD- + OH- + OT- = FeOHODOHOT- + 4OH- -Fe(OH)4- + OH- + OD- + OH- + [18O]H- = FeOHODOH[18O]H- + 4OH- -Fe(OH)4- + OH- + OD- + OH- + [18O]D- = FeOHODOH[18O]D- + 4OH- -Fe(OH)4- + OH- + OD- + OH- + [18O]T- = FeOHODOH[18O]T- + 4OH- -Fe(OH)4- + OH- + OD- + OD- + OH- = FeOHODODOH- + 4OH- -Fe(OH)4- + OH- + OD- + OD- + OT- = FeOHODODOT- + 4OH- -Fe(OH)4- + OH- + OD- + OD- + [18O]H- = FeOHODOD[18O]H- + 4OH- -Fe(OH)4- + OH- + OD- + OD- + [18O]T- = FeOHODOD[18O]T- + 4OH- -Fe(OH)4- + OH- + OD- + OT- + OH- = FeOHODOTOH- + 4OH- -Fe(OH)4- + OH- + OD- + OT- + OD- = FeOHODOTOD- + 4OH- -Fe(OH)4- + OH- + OD- + OT- + [18O]H- = FeOHODOT[18O]H- + 4OH- -Fe(OH)4- + OH- + OD- + OT- + [18O]D- = FeOHODOT[18O]D- + 4OH- -Fe(OH)4- + OH- + OD- + [18O]H- + OH- = FeOHOD[18O]HOH- + 4OH- -Fe(OH)4- + OH- + OD- + [18O]H- + OD- = FeOHOD[18O]HOD- + 4OH- -Fe(OH)4- + OH- + OD- + [18O]H- + OT- = FeOHOD[18O]HOT- + 4OH- -Fe(OH)4- + OH- + OD- + [18O]H- + [18O]H- = FeOHOD[18O]H[18O]H- + 4OH- -Fe(OH)4- + OH- + OD- + [18O]H- + [18O]D- = FeOHOD[18O]H[18O]D- + 4OH- -Fe(OH)4- + OH- + OD- + [18O]H- + [18O]T- = FeOHOD[18O]H[18O]T- + 4OH- -Fe(OH)4- + OH- + OD- + [18O]D- + OH- = FeOHOD[18O]DOH- + 4OH- -Fe(OH)4- + OH- + OD- + [18O]D- + OT- = FeOHOD[18O]DOT- + 4OH- -Fe(OH)4- + OH- + OD- + [18O]D- + [18O]H- = FeOHOD[18O]D[18O]H- + 4OH- -Fe(OH)4- + OH- + OD- + [18O]T- + OH- = FeOHOD[18O]TOH- + 4OH- -Fe(OH)4- + OH- + OD- + [18O]T- + OD- = FeOHOD[18O]TOD- + 4OH- -Fe(OH)4- + OH- + OD- + [18O]T- + [18O]H- = FeOHOD[18O]T[18O]H- + 4OH- -Fe(OH)4- + OH- + OT- + OH- + OH- = FeOHOTOHOH- + 4OH- -Fe(OH)4- + OH- + OT- + OH- + OD- = FeOHOTOHOD- + 4OH- -Fe(OH)4- + OH- + OT- + OH- + [18O]H- = FeOHOTOH[18O]H- + 4OH- -Fe(OH)4- + OH- + OT- + OH- + [18O]D- = FeOHOTOH[18O]D- + 4OH- -Fe(OH)4- + OH- + OT- + OD- + OH- = FeOHOTODOH- + 4OH- -Fe(OH)4- + OH- + OT- + OD- + OD- = FeOHOTODOD- + 4OH- -Fe(OH)4- + OH- + OT- + OD- + [18O]H- = FeOHOTOD[18O]H- + 4OH- -Fe(OH)4- + OH- + OT- + OD- + [18O]D- = FeOHOTOD[18O]D- + 4OH- -Fe(OH)4- + OH- + OT- + [18O]H- + OH- = FeOHOT[18O]HOH- + 4OH- -Fe(OH)4- + OH- + OT- + [18O]H- + OD- = FeOHOT[18O]HOD- + 4OH- -Fe(OH)4- + OH- + OT- + [18O]H- + [18O]H- = FeOHOT[18O]H[18O]H- + 4OH- -Fe(OH)4- + OH- + OT- + [18O]H- + [18O]D- = FeOHOT[18O]H[18O]D- + 4OH- -Fe(OH)4- + OH- + OT- + [18O]D- + OH- = FeOHOT[18O]DOH- + 4OH- -Fe(OH)4- + OH- + OT- + [18O]D- + OD- = FeOHOT[18O]DOD- + 4OH- -Fe(OH)4- + OH- + OT- + [18O]D- + [18O]H- = FeOHOT[18O]D[18O]H- + 4OH- -Fe(OH)4- + OH- + [18O]H- + OH- + OH- = FeOH[18O]HOHOH- + 4OH- -Fe(OH)4- + OH- + [18O]H- + OH- + OD- = FeOH[18O]HOHOD- + 4OH- -Fe(OH)4- + OH- + [18O]H- + OH- + OT- = FeOH[18O]HOHOT- + 4OH- -Fe(OH)4- + OH- + [18O]H- + OH- + [18O]H- = FeOH[18O]HOH[18O]H- + 4OH- -Fe(OH)4- + OH- + [18O]H- + OH- + [18O]D- = FeOH[18O]HOH[18O]D- + 4OH- -Fe(OH)4- + OH- + [18O]H- + OH- + [18O]T- = FeOH[18O]HOH[18O]T- + 4OH- -Fe(OH)4- + OH- + [18O]H- + OD- + OH- = FeOH[18O]HODOH- + 4OH- -Fe(OH)4- + OH- + [18O]H- + OD- + OD- = FeOH[18O]HODOD- + 4OH- -Fe(OH)4- + OH- + [18O]H- + OD- + OT- = FeOH[18O]HODOT- + 4OH- -Fe(OH)4- + OH- + [18O]H- + OD- + [18O]H- = FeOH[18O]HOD[18O]H- + 4OH- -Fe(OH)4- + OH- + [18O]H- + OD- + [18O]D- = FeOH[18O]HOD[18O]D- + 4OH- -Fe(OH)4- + OH- + [18O]H- + OD- + [18O]T- = FeOH[18O]HOD[18O]T- + 4OH- -Fe(OH)4- + OH- + [18O]H- + OT- + OH- = FeOH[18O]HOTOH- + 4OH- -Fe(OH)4- + OH- + [18O]H- + OT- + OD- = FeOH[18O]HOTOD- + 4OH- -Fe(OH)4- + OH- + [18O]H- + OT- + [18O]H- = FeOH[18O]HOT[18O]H- + 4OH- -Fe(OH)4- + OH- + [18O]H- + OT- + [18O]D- = FeOH[18O]HOT[18O]D- + 4OH- -Fe(OH)4- + OH- + [18O]H- + [18O]H- + OH- = FeOH[18O]H[18O]HOH- + 4OH- -Fe(OH)4- + OH- + [18O]H- + [18O]H- + OD- = FeOH[18O]H[18O]HOD- + 4OH- -Fe(OH)4- + OH- + [18O]H- + [18O]H- + OT- = FeOH[18O]H[18O]HOT- + 4OH- -Fe(OH)4- + OH- + [18O]H- + [18O]D- + OH- = FeOH[18O]H[18O]DOH- + 4OH- -Fe(OH)4- + OH- + [18O]H- + [18O]D- + OD- = FeOH[18O]H[18O]DOD- + 4OH- -Fe(OH)4- + OH- + [18O]H- + [18O]D- + OT- = FeOH[18O]H[18O]DOT- + 4OH- -Fe(OH)4- + OH- + [18O]H- + [18O]T- + OH- = FeOH[18O]H[18O]TOH- + 4OH- -Fe(OH)4- + OH- + [18O]H- + [18O]T- + OD- = FeOH[18O]H[18O]TOD- + 4OH- -Fe(OH)4- + OH- + [18O]D- + OH- + OH- = FeOH[18O]DOHOH- + 4OH- -Fe(OH)4- + OH- + [18O]D- + OH- + OD- = FeOH[18O]DOHOD- + 4OH- -Fe(OH)4- + OH- + [18O]D- + OH- + OT- = FeOH[18O]DOHOT- + 4OH- -Fe(OH)4- + OH- + [18O]D- + OH- + [18O]H- = FeOH[18O]DOH[18O]H- + 4OH- -Fe(OH)4- + OH- + [18O]D- + OH- + [18O]D- = FeOH[18O]DOH[18O]D- + 4OH- -Fe(OH)4- + OH- + [18O]D- + OH- + [18O]T- = FeOH[18O]DOH[18O]T- + 4OH- -Fe(OH)4- + OH- + [18O]D- + OD- + OH- = FeOH[18O]DODOH- + 4OH- -Fe(OH)4- + OH- + [18O]D- + OD- + OT- = FeOH[18O]DODOT- + 4OH- -Fe(OH)4- + OH- + [18O]D- + OD- + [18O]H- = FeOH[18O]DOD[18O]H- + 4OH- -Fe(OH)4- + OH- + [18O]D- + OT- + OH- = FeOH[18O]DOTOH- + 4OH- -Fe(OH)4- + OH- + [18O]D- + OT- + OD- = FeOH[18O]DOTOD- + 4OH- -Fe(OH)4- + OH- + [18O]D- + OT- + [18O]H- = FeOH[18O]DOT[18O]H- + 4OH- -Fe(OH)4- + OH- + [18O]D- + [18O]H- + OH- = FeOH[18O]D[18O]HOH- + 4OH- -Fe(OH)4- + OH- + [18O]D- + [18O]H- + OD- = FeOH[18O]D[18O]HOD- + 4OH- -Fe(OH)4- + OH- + [18O]D- + [18O]H- + OT- = FeOH[18O]D[18O]HOT- + 4OH- -Fe(OH)4- + OH- + [18O]D- + [18O]D- + OH- = FeOH[18O]D[18O]DOH- + 4OH- -Fe(OH)4- + OH- + [18O]D- + [18O]T- + OH- = FeOH[18O]D[18O]TOH- + 4OH- -Fe(OH)4- + OH- + [18O]T- + OH- + OH- = FeOH[18O]TOHOH- + 4OH- -Fe(OH)4- + OH- + [18O]T- + OH- + OD- = FeOH[18O]TOHOD- + 4OH- -Fe(OH)4- + OH- + [18O]T- + OH- + [18O]H- = FeOH[18O]TOH[18O]H- + 4OH- -Fe(OH)4- + OH- + [18O]T- + OH- + [18O]D- = FeOH[18O]TOH[18O]D- + 4OH- -Fe(OH)4- + OH- + [18O]T- + OD- + OH- = FeOH[18O]TODOH- + 4OH- -Fe(OH)4- + OH- + [18O]T- + OD- + OD- = FeOH[18O]TODOD- + 4OH- -Fe(OH)4- + OH- + [18O]T- + OD- + [18O]H- = FeOH[18O]TOD[18O]H- + 4OH- -Fe(OH)4- + OH- + [18O]T- + [18O]H- + OH- = FeOH[18O]T[18O]HOH- + 4OH- -Fe(OH)4- + OH- + [18O]T- + [18O]H- + OD- = FeOH[18O]T[18O]HOD- + 4OH- -Fe(OH)4- + OH- + [18O]T- + [18O]D- + OH- = FeOH[18O]T[18O]DOH- + 4OH- -Fe(OH)4- + OD- + OH- + OH- + OH- = FeODOHOHOH- + 4OH- -Fe(OH)4- + OD- + OH- + OH- + OD- = FeODOHOHOD- + 4OH- -Fe(OH)4- + OD- + OH- + OH- + OT- = FeODOHOHOT- + 4OH- -Fe(OH)4- + OD- + OH- + OH- + [18O]H- = FeODOHOH[18O]H- + 4OH- -Fe(OH)4- + OD- + OH- + OH- + [18O]D- = FeODOHOH[18O]D- + 4OH- -Fe(OH)4- + OD- + OH- + OH- + [18O]T- = FeODOHOH[18O]T- + 4OH- -Fe(OH)4- + OD- + OH- + OD- + OH- = FeODOHODOH- + 4OH- -Fe(OH)4- + OD- + OH- + OD- + OT- = FeODOHODOT- + 4OH- -Fe(OH)4- + OD- + OH- + OD- + [18O]H- = FeODOHOD[18O]H- + 4OH- -Fe(OH)4- + OD- + OH- + OD- + [18O]T- = FeODOHOD[18O]T- + 4OH- -Fe(OH)4- + OD- + OH- + OT- + OH- = FeODOHOTOH- + 4OH- -Fe(OH)4- + OD- + OH- + OT- + OD- = FeODOHOTOD- + 4OH- -Fe(OH)4- + OD- + OH- + OT- + [18O]H- = FeODOHOT[18O]H- + 4OH- -Fe(OH)4- + OD- + OH- + OT- + [18O]D- = FeODOHOT[18O]D- + 4OH- -Fe(OH)4- + OD- + OH- + [18O]H- + OH- = FeODOH[18O]HOH- + 4OH- -Fe(OH)4- + OD- + OH- + [18O]H- + OD- = FeODOH[18O]HOD- + 4OH- -Fe(OH)4- + OD- + OH- + [18O]H- + OT- = FeODOH[18O]HOT- + 4OH- -Fe(OH)4- + OD- + OH- + [18O]H- + [18O]H- = FeODOH[18O]H[18O]H- + 4OH- -Fe(OH)4- + OD- + OH- + [18O]H- + [18O]D- = FeODOH[18O]H[18O]D- + 4OH- -Fe(OH)4- + OD- + OH- + [18O]H- + [18O]T- = FeODOH[18O]H[18O]T- + 4OH- -Fe(OH)4- + OD- + OH- + [18O]D- + OH- = FeODOH[18O]DOH- + 4OH- -Fe(OH)4- + OD- + OH- + [18O]D- + OT- = FeODOH[18O]DOT- + 4OH- -Fe(OH)4- + OD- + OH- + [18O]D- + [18O]H- = FeODOH[18O]D[18O]H- + 4OH- -Fe(OH)4- + OD- + OH- + [18O]T- + OH- = FeODOH[18O]TOH- + 4OH- -Fe(OH)4- + OD- + OH- + [18O]T- + OD- = FeODOH[18O]TOD- + 4OH- -Fe(OH)4- + OD- + OH- + [18O]T- + [18O]H- = FeODOH[18O]T[18O]H- + 4OH- -Fe(OH)4- + OD- + OD- + OH- + OH- = FeODODOHOH- + 4OH- -Fe(OH)4- + OD- + OD- + OH- + OT- = FeODODOHOT- + 4OH- -Fe(OH)4- + OD- + OD- + OH- + [18O]H- = FeODODOH[18O]H- + 4OH- -Fe(OH)4- + OD- + OD- + OH- + [18O]T- = FeODODOH[18O]T- + 4OH- -Fe(OH)4- + OD- + OD- + OT- + OH- = FeODODOTOH- + 4OH- -Fe(OH)4- + OD- + OD- + OT- + [18O]H- = FeODODOT[18O]H- + 4OH- -Fe(OH)4- + OD- + OD- + [18O]H- + OH- = FeODOD[18O]HOH- + 4OH- -Fe(OH)4- + OD- + OD- + [18O]H- + OT- = FeODOD[18O]HOT- + 4OH- -Fe(OH)4- + OD- + OD- + [18O]H- + [18O]H- = FeODOD[18O]H[18O]H- + 4OH- -Fe(OH)4- + OD- + OD- + [18O]T- + OH- = FeODOD[18O]TOH- + 4OH- -Fe(OH)4- + OD- + OT- + OH- + OH- = FeODOTOHOH- + 4OH- -Fe(OH)4- + OD- + OT- + OH- + OD- = FeODOTOHOD- + 4OH- -Fe(OH)4- + OD- + OT- + OH- + [18O]H- = FeODOTOH[18O]H- + 4OH- -Fe(OH)4- + OD- + OT- + OH- + [18O]D- = FeODOTOH[18O]D- + 4OH- -Fe(OH)4- + OD- + OT- + OD- + OH- = FeODOTODOH- + 4OH- -Fe(OH)4- + OD- + OT- + OD- + [18O]H- = FeODOTOD[18O]H- + 4OH- -Fe(OH)4- + OD- + OT- + [18O]H- + OH- = FeODOT[18O]HOH- + 4OH- -Fe(OH)4- + OD- + OT- + [18O]H- + OD- = FeODOT[18O]HOD- + 4OH- -Fe(OH)4- + OD- + OT- + [18O]H- + [18O]H- = FeODOT[18O]H[18O]H- + 4OH- -Fe(OH)4- + OD- + OT- + [18O]D- + OH- = FeODOT[18O]DOH- + 4OH- -Fe(OH)4- + OD- + [18O]H- + OH- + OH- = FeOD[18O]HOHOH- + 4OH- -Fe(OH)4- + OD- + [18O]H- + OH- + OD- = FeOD[18O]HOHOD- + 4OH- -Fe(OH)4- + OD- + [18O]H- + OH- + OT- = FeOD[18O]HOHOT- + 4OH- -Fe(OH)4- + OD- + [18O]H- + OH- + [18O]H- = FeOD[18O]HOH[18O]H- + 4OH- -Fe(OH)4- + OD- + [18O]H- + OH- + [18O]D- = FeOD[18O]HOH[18O]D- + 4OH- -Fe(OH)4- + OD- + [18O]H- + OH- + [18O]T- = FeOD[18O]HOH[18O]T- + 4OH- -Fe(OH)4- + OD- + [18O]H- + OD- + OH- = FeOD[18O]HODOH- + 4OH- -Fe(OH)4- + OD- + [18O]H- + OD- + OT- = FeOD[18O]HODOT- + 4OH- -Fe(OH)4- + OD- + [18O]H- + OD- + [18O]H- = FeOD[18O]HOD[18O]H- + 4OH- -Fe(OH)4- + OD- + [18O]H- + OT- + OH- = FeOD[18O]HOTOH- + 4OH- -Fe(OH)4- + OD- + [18O]H- + OT- + OD- = FeOD[18O]HOTOD- + 4OH- -Fe(OH)4- + OD- + [18O]H- + OT- + [18O]H- = FeOD[18O]HOT[18O]H- + 4OH- -Fe(OH)4- + OD- + [18O]H- + [18O]H- + OH- = FeOD[18O]H[18O]HOH- + 4OH- -Fe(OH)4- + OD- + [18O]H- + [18O]H- + OD- = FeOD[18O]H[18O]HOD- + 4OH- -Fe(OH)4- + OD- + [18O]H- + [18O]H- + OT- = FeOD[18O]H[18O]HOT- + 4OH- -Fe(OH)4- + OD- + [18O]H- + [18O]D- + OH- = FeOD[18O]H[18O]DOH- + 4OH- -Fe(OH)4- + OD- + [18O]H- + [18O]T- + OH- = FeOD[18O]H[18O]TOH- + 4OH- -Fe(OH)4- + OD- + [18O]D- + OH- + OH- = FeOD[18O]DOHOH- + 4OH- -Fe(OH)4- + OD- + [18O]D- + OH- + OT- = FeOD[18O]DOHOT- + 4OH- -Fe(OH)4- + OD- + [18O]D- + OH- + [18O]H- = FeOD[18O]DOH[18O]H- + 4OH- -Fe(OH)4- + OD- + [18O]D- + OT- + OH- = FeOD[18O]DOTOH- + 4OH- -Fe(OH)4- + OD- + [18O]D- + [18O]H- + OH- = FeOD[18O]D[18O]HOH- + 4OH- -Fe(OH)4- + OD- + [18O]T- + OH- + OH- = FeOD[18O]TOHOH- + 4OH- -Fe(OH)4- + OD- + [18O]T- + OH- + OD- = FeOD[18O]TOHOD- + 4OH- -Fe(OH)4- + OD- + [18O]T- + OH- + [18O]H- = FeOD[18O]TOH[18O]H- + 4OH- -Fe(OH)4- + OD- + [18O]T- + OD- + OH- = FeOD[18O]TODOH- + 4OH- -Fe(OH)4- + OD- + [18O]T- + [18O]H- + OH- = FeOD[18O]T[18O]HOH- + 4OH- -Fe(OH)4- + OT- + OH- + OH- + OH- = FeOTOHOHOH- + 4OH- -Fe(OH)4- + OT- + OH- + OH- + OD- = FeOTOHOHOD- + 4OH- -Fe(OH)4- + OT- + OH- + OH- + [18O]H- = FeOTOHOH[18O]H- + 4OH- -Fe(OH)4- + OT- + OH- + OH- + [18O]D- = FeOTOHOH[18O]D- + 4OH- -Fe(OH)4- + OT- + OH- + OD- + OH- = FeOTOHODOH- + 4OH- -Fe(OH)4- + OT- + OH- + OD- + OD- = FeOTOHODOD- + 4OH- -Fe(OH)4- + OT- + OH- + OD- + [18O]H- = FeOTOHOD[18O]H- + 4OH- -Fe(OH)4- + OT- + OH- + OD- + [18O]D- = FeOTOHOD[18O]D- + 4OH- -Fe(OH)4- + OT- + OH- + [18O]H- + OH- = FeOTOH[18O]HOH- + 4OH- -Fe(OH)4- + OT- + OH- + [18O]H- + OD- = FeOTOH[18O]HOD- + 4OH- -Fe(OH)4- + OT- + OH- + [18O]H- + [18O]H- = FeOTOH[18O]H[18O]H- + 4OH- -Fe(OH)4- + OT- + OH- + [18O]H- + [18O]D- = FeOTOH[18O]H[18O]D- + 4OH- -Fe(OH)4- + OT- + OH- + [18O]D- + OH- = FeOTOH[18O]DOH- + 4OH- -Fe(OH)4- + OT- + OH- + [18O]D- + OD- = FeOTOH[18O]DOD- + 4OH- -Fe(OH)4- + OT- + OH- + [18O]D- + [18O]H- = FeOTOH[18O]D[18O]H- + 4OH- -Fe(OH)4- + OT- + OD- + OH- + OH- = FeOTODOHOH- + 4OH- -Fe(OH)4- + OT- + OD- + OH- + OD- = FeOTODOHOD- + 4OH- -Fe(OH)4- + OT- + OD- + OH- + [18O]H- = FeOTODOH[18O]H- + 4OH- -Fe(OH)4- + OT- + OD- + OH- + [18O]D- = FeOTODOH[18O]D- + 4OH- -Fe(OH)4- + OT- + OD- + OD- + OH- = FeOTODODOH- + 4OH- -Fe(OH)4- + OT- + OD- + OD- + [18O]H- = FeOTODOD[18O]H- + 4OH- -Fe(OH)4- + OT- + OD- + [18O]H- + OH- = FeOTOD[18O]HOH- + 4OH- -Fe(OH)4- + OT- + OD- + [18O]H- + OD- = FeOTOD[18O]HOD- + 4OH- -Fe(OH)4- + OT- + OD- + [18O]H- + [18O]H- = FeOTOD[18O]H[18O]H- + 4OH- -Fe(OH)4- + OT- + OD- + [18O]D- + OH- = FeOTOD[18O]DOH- + 4OH- -Fe(OH)4- + OT- + [18O]H- + OH- + OH- = FeOT[18O]HOHOH- + 4OH- -Fe(OH)4- + OT- + [18O]H- + OH- + OD- = FeOT[18O]HOHOD- + 4OH- -Fe(OH)4- + OT- + [18O]H- + OH- + [18O]H- = FeOT[18O]HOH[18O]H- + 4OH- -Fe(OH)4- + OT- + [18O]H- + OH- + [18O]D- = FeOT[18O]HOH[18O]D- + 4OH- -Fe(OH)4- + OT- + [18O]H- + OD- + OH- = FeOT[18O]HODOH- + 4OH- -Fe(OH)4- + OT- + [18O]H- + OD- + OD- = FeOT[18O]HODOD- + 4OH- -Fe(OH)4- + OT- + [18O]H- + OD- + [18O]H- = FeOT[18O]HOD[18O]H- + 4OH- -Fe(OH)4- + OT- + [18O]H- + [18O]H- + OH- = FeOT[18O]H[18O]HOH- + 4OH- -Fe(OH)4- + OT- + [18O]H- + [18O]H- + OD- = FeOT[18O]H[18O]HOD- + 4OH- -Fe(OH)4- + OT- + [18O]H- + [18O]D- + OH- = FeOT[18O]H[18O]DOH- + 4OH- -Fe(OH)4- + OT- + [18O]D- + OH- + OH- = FeOT[18O]DOHOH- + 4OH- -Fe(OH)4- + OT- + [18O]D- + OH- + OD- = FeOT[18O]DOHOD- + 4OH- -Fe(OH)4- + OT- + [18O]D- + OH- + [18O]H- = FeOT[18O]DOH[18O]H- + 4OH- -Fe(OH)4- + OT- + [18O]D- + OD- + OH- = FeOT[18O]DODOH- + 4OH- -Fe(OH)4- + OT- + [18O]D- + [18O]H- + OH- = FeOT[18O]D[18O]HOH- + 4OH- -Fe(OH)4- + [18O]H- + OH- + OH- + OH- = Fe[18O]HOHOHOH- + 4OH- -Fe(OH)4- + [18O]H- + OH- + OH- + OD- = Fe[18O]HOHOHOD- + 4OH- -Fe(OH)4- + [18O]H- + OH- + OH- + OT- = Fe[18O]HOHOHOT- + 4OH- -Fe(OH)4- + [18O]H- + OH- + OH- + [18O]H- = Fe[18O]HOHOH[18O]H- + 4OH- -Fe(OH)4- + [18O]H- + OH- + OH- + [18O]D- = Fe[18O]HOHOH[18O]D- + 4OH- -Fe(OH)4- + [18O]H- + OH- + OH- + [18O]T- = Fe[18O]HOHOH[18O]T- + 4OH- -Fe(OH)4- + [18O]H- + OH- + OD- + OH- = Fe[18O]HOHODOH- + 4OH- -Fe(OH)4- + [18O]H- + OH- + OD- + OD- = Fe[18O]HOHODOD- + 4OH- -Fe(OH)4- + [18O]H- + OH- + OD- + OT- = Fe[18O]HOHODOT- + 4OH- -Fe(OH)4- + [18O]H- + OH- + OD- + [18O]H- = Fe[18O]HOHOD[18O]H- + 4OH- -Fe(OH)4- + [18O]H- + OH- + OD- + [18O]D- = Fe[18O]HOHOD[18O]D- + 4OH- -Fe(OH)4- + [18O]H- + OH- + OD- + [18O]T- = Fe[18O]HOHOD[18O]T- + 4OH- -Fe(OH)4- + [18O]H- + OH- + OT- + OH- = Fe[18O]HOHOTOH- + 4OH- -Fe(OH)4- + [18O]H- + OH- + OT- + OD- = Fe[18O]HOHOTOD- + 4OH- -Fe(OH)4- + [18O]H- + OH- + OT- + [18O]H- = Fe[18O]HOHOT[18O]H- + 4OH- -Fe(OH)4- + [18O]H- + OH- + OT- + [18O]D- = Fe[18O]HOHOT[18O]D- + 4OH- -Fe(OH)4- + [18O]H- + OH- + [18O]H- + OH- = Fe[18O]HOH[18O]HOH- + 4OH- -Fe(OH)4- + [18O]H- + OH- + [18O]H- + OD- = Fe[18O]HOH[18O]HOD- + 4OH- -Fe(OH)4- + [18O]H- + OH- + [18O]H- + OT- = Fe[18O]HOH[18O]HOT- + 4OH- -Fe(OH)4- + [18O]H- + OH- + [18O]D- + OH- = Fe[18O]HOH[18O]DOH- + 4OH- -Fe(OH)4- + [18O]H- + OH- + [18O]D- + OD- = Fe[18O]HOH[18O]DOD- + 4OH- -Fe(OH)4- + [18O]H- + OH- + [18O]D- + OT- = Fe[18O]HOH[18O]DOT- + 4OH- -Fe(OH)4- + [18O]H- + OH- + [18O]T- + OH- = Fe[18O]HOH[18O]TOH- + 4OH- -Fe(OH)4- + [18O]H- + OH- + [18O]T- + OD- = Fe[18O]HOH[18O]TOD- + 4OH- -Fe(OH)4- + [18O]H- + OD- + OH- + OH- = Fe[18O]HODOHOH- + 4OH- -Fe(OH)4- + [18O]H- + OD- + OH- + OD- = Fe[18O]HODOHOD- + 4OH- -Fe(OH)4- + [18O]H- + OD- + OH- + OT- = Fe[18O]HODOHOT- + 4OH- -Fe(OH)4- + [18O]H- + OD- + OH- + [18O]H- = Fe[18O]HODOH[18O]H- + 4OH- -Fe(OH)4- + [18O]H- + OD- + OH- + [18O]D- = Fe[18O]HODOH[18O]D- + 4OH- -Fe(OH)4- + [18O]H- + OD- + OH- + [18O]T- = Fe[18O]HODOH[18O]T- + 4OH- -Fe(OH)4- + [18O]H- + OD- + OD- + OH- = Fe[18O]HODODOH- + 4OH- -Fe(OH)4- + [18O]H- + OD- + OD- + OT- = Fe[18O]HODODOT- + 4OH- -Fe(OH)4- + [18O]H- + OD- + OD- + [18O]H- = Fe[18O]HODOD[18O]H- + 4OH- -Fe(OH)4- + [18O]H- + OD- + OT- + OH- = Fe[18O]HODOTOH- + 4OH- -Fe(OH)4- + [18O]H- + OD- + OT- + OD- = Fe[18O]HODOTOD- + 4OH- -Fe(OH)4- + [18O]H- + OD- + OT- + [18O]H- = Fe[18O]HODOT[18O]H- + 4OH- -Fe(OH)4- + [18O]H- + OD- + [18O]H- + OH- = Fe[18O]HOD[18O]HOH- + 4OH- -Fe(OH)4- + [18O]H- + OD- + [18O]H- + OD- = Fe[18O]HOD[18O]HOD- + 4OH- -Fe(OH)4- + [18O]H- + OD- + [18O]H- + OT- = Fe[18O]HOD[18O]HOT- + 4OH- -Fe(OH)4- + [18O]H- + OD- + [18O]D- + OH- = Fe[18O]HOD[18O]DOH- + 4OH- -Fe(OH)4- + [18O]H- + OD- + [18O]T- + OH- = Fe[18O]HOD[18O]TOH- + 4OH- -Fe(OH)4- + [18O]H- + OT- + OH- + OH- = Fe[18O]HOTOHOH- + 4OH- -Fe(OH)4- + [18O]H- + OT- + OH- + OD- = Fe[18O]HOTOHOD- + 4OH- -Fe(OH)4- + [18O]H- + OT- + OH- + [18O]H- = Fe[18O]HOTOH[18O]H- + 4OH- -Fe(OH)4- + [18O]H- + OT- + OH- + [18O]D- = Fe[18O]HOTOH[18O]D- + 4OH- -Fe(OH)4- + [18O]H- + OT- + OD- + OH- = Fe[18O]HOTODOH- + 4OH- -Fe(OH)4- + [18O]H- + OT- + OD- + OD- = Fe[18O]HOTODOD- + 4OH- -Fe(OH)4- + [18O]H- + OT- + OD- + [18O]H- = Fe[18O]HOTOD[18O]H- + 4OH- -Fe(OH)4- + [18O]H- + OT- + [18O]H- + OH- = Fe[18O]HOT[18O]HOH- + 4OH- -Fe(OH)4- + [18O]H- + OT- + [18O]H- + OD- = Fe[18O]HOT[18O]HOD- + 4OH- -Fe(OH)4- + [18O]H- + OT- + [18O]D- + OH- = Fe[18O]HOT[18O]DOH- + 4OH- -Fe(OH)4- + [18O]H- + [18O]H- + OH- + OH- = Fe[18O]H[18O]HOHOH- + 4OH- -Fe(OH)4- + [18O]H- + [18O]H- + OH- + OD- = Fe[18O]H[18O]HOHOD- + 4OH- -Fe(OH)4- + [18O]H- + [18O]H- + OH- + OT- = Fe[18O]H[18O]HOHOT- + 4OH- -Fe(OH)4- + [18O]H- + [18O]H- + OD- + OH- = Fe[18O]H[18O]HODOH- + 4OH- -Fe(OH)4- + [18O]H- + [18O]H- + OD- + OD- = Fe[18O]H[18O]HODOD- + 4OH- -Fe(OH)4- + [18O]H- + [18O]H- + OD- + OT- = Fe[18O]H[18O]HODOT- + 4OH- -Fe(OH)4- + [18O]H- + [18O]H- + OT- + OH- = Fe[18O]H[18O]HOTOH- + 4OH- -Fe(OH)4- + [18O]H- + [18O]H- + OT- + OD- = Fe[18O]H[18O]HOTOD- + 4OH- -Fe(OH)4- + [18O]H- + [18O]D- + OH- + OH- = Fe[18O]H[18O]DOHOH- + 4OH- -Fe(OH)4- + [18O]H- + [18O]D- + OH- + OD- = Fe[18O]H[18O]DOHOD- + 4OH- -Fe(OH)4- + [18O]H- + [18O]D- + OH- + OT- = Fe[18O]H[18O]DOHOT- + 4OH- -Fe(OH)4- + [18O]H- + [18O]D- + OD- + OH- = Fe[18O]H[18O]DODOH- + 4OH- -Fe(OH)4- + [18O]H- + [18O]D- + OT- + OH- = Fe[18O]H[18O]DOTOH- + 4OH- -Fe(OH)4- + [18O]H- + [18O]T- + OH- + OH- = Fe[18O]H[18O]TOHOH- + 4OH- -Fe(OH)4- + [18O]H- + [18O]T- + OH- + OD- = Fe[18O]H[18O]TOHOD- + 4OH- -Fe(OH)4- + [18O]H- + [18O]T- + OD- + OH- = Fe[18O]H[18O]TODOH- + 4OH- -Fe(OH)4- + [18O]D- + OH- + OH- + OH- = Fe[18O]DOHOHOH- + 4OH- -Fe(OH)4- + [18O]D- + OH- + OH- + OD- = Fe[18O]DOHOHOD- + 4OH- -Fe(OH)4- + [18O]D- + OH- + OH- + OT- = Fe[18O]DOHOHOT- + 4OH- -Fe(OH)4- + [18O]D- + OH- + OH- + [18O]H- = Fe[18O]DOHOH[18O]H- + 4OH- -Fe(OH)4- + [18O]D- + OH- + OH- + [18O]D- = Fe[18O]DOHOH[18O]D- + 4OH- -Fe(OH)4- + [18O]D- + OH- + OH- + [18O]T- = Fe[18O]DOHOH[18O]T- + 4OH- -Fe(OH)4- + [18O]D- + OH- + OD- + OH- = Fe[18O]DOHODOH- + 4OH- -Fe(OH)4- + [18O]D- + OH- + OD- + OT- = Fe[18O]DOHODOT- + 4OH- -Fe(OH)4- + [18O]D- + OH- + OD- + [18O]H- = Fe[18O]DOHOD[18O]H- + 4OH- -Fe(OH)4- + [18O]D- + OH- + OT- + OH- = Fe[18O]DOHOTOH- + 4OH- -Fe(OH)4- + [18O]D- + OH- + OT- + OD- = Fe[18O]DOHOTOD- + 4OH- -Fe(OH)4- + [18O]D- + OH- + OT- + [18O]H- = Fe[18O]DOHOT[18O]H- + 4OH- -Fe(OH)4- + [18O]D- + OH- + [18O]H- + OH- = Fe[18O]DOH[18O]HOH- + 4OH- -Fe(OH)4- + [18O]D- + OH- + [18O]H- + OD- = Fe[18O]DOH[18O]HOD- + 4OH- -Fe(OH)4- + [18O]D- + OH- + [18O]H- + OT- = Fe[18O]DOH[18O]HOT- + 4OH- -Fe(OH)4- + [18O]D- + OH- + [18O]D- + OH- = Fe[18O]DOH[18O]DOH- + 4OH- -Fe(OH)4- + [18O]D- + OH- + [18O]T- + OH- = Fe[18O]DOH[18O]TOH- + 4OH- -Fe(OH)4- + [18O]D- + OD- + OH- + OH- = Fe[18O]DODOHOH- + 4OH- -Fe(OH)4- + [18O]D- + OD- + OH- + OT- = Fe[18O]DODOHOT- + 4OH- -Fe(OH)4- + [18O]D- + OD- + OH- + [18O]H- = Fe[18O]DODOH[18O]H- + 4OH- -Fe(OH)4- + [18O]D- + OD- + OT- + OH- = Fe[18O]DODOTOH- + 4OH- -Fe(OH)4- + [18O]D- + OD- + [18O]H- + OH- = Fe[18O]DOD[18O]HOH- + 4OH- -Fe(OH)4- + [18O]D- + OT- + OH- + OH- = Fe[18O]DOTOHOH- + 4OH- -Fe(OH)4- + [18O]D- + OT- + OH- + OD- = Fe[18O]DOTOHOD- + 4OH- -Fe(OH)4- + [18O]D- + OT- + OH- + [18O]H- = Fe[18O]DOTOH[18O]H- + 4OH- -Fe(OH)4- + [18O]D- + OT- + OD- + OH- = Fe[18O]DOTODOH- + 4OH- -Fe(OH)4- + [18O]D- + OT- + [18O]H- + OH- = Fe[18O]DOT[18O]HOH- + 4OH- -Fe(OH)4- + [18O]D- + [18O]H- + OH- + OH- = Fe[18O]D[18O]HOHOH- + 4OH- -Fe(OH)4- + [18O]D- + [18O]H- + OH- + OD- = Fe[18O]D[18O]HOHOD- + 4OH- -Fe(OH)4- + [18O]D- + [18O]H- + OH- + OT- = Fe[18O]D[18O]HOHOT- + 4OH- -Fe(OH)4- + [18O]D- + [18O]H- + OD- + OH- = Fe[18O]D[18O]HODOH- + 4OH- -Fe(OH)4- + [18O]D- + [18O]H- + OT- + OH- = Fe[18O]D[18O]HOTOH- + 4OH- -Fe(OH)4- + [18O]D- + [18O]D- + OH- + OH- = Fe[18O]D[18O]DOHOH- + 4OH- -Fe(OH)4- + [18O]D- + [18O]T- + OH- + OH- = Fe[18O]D[18O]TOHOH- + 4OH- -Fe(OH)4- + [18O]T- + OH- + OH- + OH- = Fe[18O]TOHOHOH- + 4OH- -Fe(OH)4- + [18O]T- + OH- + OH- + OD- = Fe[18O]TOHOHOD- + 4OH- -Fe(OH)4- + [18O]T- + OH- + OH- + [18O]H- = Fe[18O]TOHOH[18O]H- + 4OH- -Fe(OH)4- + [18O]T- + OH- + OH- + [18O]D- = Fe[18O]TOHOH[18O]D- + 4OH- -Fe(OH)4- + [18O]T- + OH- + OD- + OH- = Fe[18O]TOHODOH- + 4OH- -Fe(OH)4- + [18O]T- + OH- + OD- + OD- = Fe[18O]TOHODOD- + 4OH- -Fe(OH)4- + [18O]T- + OH- + OD- + [18O]H- = Fe[18O]TOHOD[18O]H- + 4OH- -Fe(OH)4- + [18O]T- + OH- + [18O]H- + OH- = Fe[18O]TOH[18O]HOH- + 4OH- -Fe(OH)4- + [18O]T- + OH- + [18O]H- + OD- = Fe[18O]TOH[18O]HOD- + 4OH- -Fe(OH)4- + [18O]T- + OH- + [18O]D- + OH- = Fe[18O]TOH[18O]DOH- + 4OH- -Fe(OH)4- + [18O]T- + OD- + OH- + OH- = Fe[18O]TODOHOH- + 4OH- -Fe(OH)4- + [18O]T- + OD- + OH- + OD- = Fe[18O]TODOHOD- + 4OH- -Fe(OH)4- + [18O]T- + OD- + OH- + [18O]H- = Fe[18O]TODOH[18O]H- + 4OH- -Fe(OH)4- + [18O]T- + OD- + OD- + OH- = Fe[18O]TODODOH- + 4OH- -Fe(OH)4- + [18O]T- + OD- + [18O]H- + OH- = Fe[18O]TOD[18O]HOH- + 4OH- -Fe(OH)4- + [18O]T- + [18O]H- + OH- + OH- = Fe[18O]T[18O]HOHOH- + 4OH- -Fe(OH)4- + [18O]T- + [18O]H- + OH- + OD- = Fe[18O]T[18O]HOHOD- + 4OH- -Fe(OH)4- + [18O]T- + [18O]H- + OD- + OH- = Fe[18O]T[18O]HODOH- + 4OH- -Fe(OH)4- + [18O]T- + [18O]D- + OH- + OH- = Fe[18O]T[18O]DOHOH- + 4OH- +Fe(OH)4- + OH- + OH- + OH- + OD- = FeOHOHOHOD- + 4 OH- +Fe(OH)4- + OH- + OH- + OH- + OT- = FeOHOHOHOT- + 4 OH- +Fe(OH)4- + OH- + OH- + OH- + [18O]H- = FeOHOHOH[18O]H- + 4 OH- +Fe(OH)4- + OH- + OH- + OH- + [18O]D- = FeOHOHOH[18O]D- + 4 OH- +Fe(OH)4- + OH- + OH- + OH- + [18O]T- = FeOHOHOH[18O]T- + 4 OH- +Fe(OH)4- + OH- + OH- + OD- + OH- = FeOHOHODOH- + 4 OH- +Fe(OH)4- + OH- + OH- + OD- + OD- = FeOHOHODOD- + 4 OH- +Fe(OH)4- + OH- + OH- + OD- + OT- = FeOHOHODOT- + 4 OH- +Fe(OH)4- + OH- + OH- + OD- + [18O]H- = FeOHOHOD[18O]H- + 4 OH- +Fe(OH)4- + OH- + OH- + OD- + [18O]D- = FeOHOHOD[18O]D- + 4 OH- +Fe(OH)4- + OH- + OH- + OD- + [18O]T- = FeOHOHOD[18O]T- + 4 OH- +Fe(OH)4- + OH- + OH- + OT- + OH- = FeOHOHOTOH- + 4 OH- +Fe(OH)4- + OH- + OH- + OT- + OD- = FeOHOHOTOD- + 4 OH- +Fe(OH)4- + OH- + OH- + OT- + [18O]H- = FeOHOHOT[18O]H- + 4 OH- +Fe(OH)4- + OH- + OH- + OT- + [18O]D- = FeOHOHOT[18O]D- + 4 OH- +Fe(OH)4- + OH- + OH- + [18O]H- + OH- = FeOHOH[18O]HOH- + 4 OH- +Fe(OH)4- + OH- + OH- + [18O]H- + OD- = FeOHOH[18O]HOD- + 4 OH- +Fe(OH)4- + OH- + OH- + [18O]H- + OT- = FeOHOH[18O]HOT- + 4 OH- +Fe(OH)4- + OH- + OH- + [18O]H- + [18O]H- = FeOHOH[18O]H[18O]H- + 4 OH- +Fe(OH)4- + OH- + OH- + [18O]H- + [18O]D- = FeOHOH[18O]H[18O]D- + 4 OH- +Fe(OH)4- + OH- + OH- + [18O]H- + [18O]T- = FeOHOH[18O]H[18O]T- + 4 OH- +Fe(OH)4- + OH- + OH- + [18O]D- + OH- = FeOHOH[18O]DOH- + 4 OH- +Fe(OH)4- + OH- + OH- + [18O]D- + OD- = FeOHOH[18O]DOD- + 4 OH- +Fe(OH)4- + OH- + OH- + [18O]D- + OT- = FeOHOH[18O]DOT- + 4 OH- +Fe(OH)4- + OH- + OH- + [18O]D- + [18O]H- = FeOHOH[18O]D[18O]H- + 4 OH- +Fe(OH)4- + OH- + OH- + [18O]D- + [18O]D- = FeOHOH[18O]D[18O]D- + 4 OH- +Fe(OH)4- + OH- + OH- + [18O]D- + [18O]T- = FeOHOH[18O]D[18O]T- + 4 OH- +Fe(OH)4- + OH- + OH- + [18O]T- + OH- = FeOHOH[18O]TOH- + 4 OH- +Fe(OH)4- + OH- + OH- + [18O]T- + OD- = FeOHOH[18O]TOD- + 4 OH- +Fe(OH)4- + OH- + OH- + [18O]T- + [18O]H- = FeOHOH[18O]T[18O]H- + 4 OH- +Fe(OH)4- + OH- + OH- + [18O]T- + [18O]D- = FeOHOH[18O]T[18O]D- + 4 OH- +Fe(OH)4- + OH- + OD- + OH- + OH- = FeOHODOHOH- + 4 OH- +Fe(OH)4- + OH- + OD- + OH- + OD- = FeOHODOHOD- + 4 OH- +Fe(OH)4- + OH- + OD- + OH- + OT- = FeOHODOHOT- + 4 OH- +Fe(OH)4- + OH- + OD- + OH- + [18O]H- = FeOHODOH[18O]H- + 4 OH- +Fe(OH)4- + OH- + OD- + OH- + [18O]D- = FeOHODOH[18O]D- + 4 OH- +Fe(OH)4- + OH- + OD- + OH- + [18O]T- = FeOHODOH[18O]T- + 4 OH- +Fe(OH)4- + OH- + OD- + OD- + OH- = FeOHODODOH- + 4 OH- +Fe(OH)4- + OH- + OD- + OD- + OT- = FeOHODODOT- + 4 OH- +Fe(OH)4- + OH- + OD- + OD- + [18O]H- = FeOHODOD[18O]H- + 4 OH- +Fe(OH)4- + OH- + OD- + OD- + [18O]T- = FeOHODOD[18O]T- + 4 OH- +Fe(OH)4- + OH- + OD- + OT- + OH- = FeOHODOTOH- + 4 OH- +Fe(OH)4- + OH- + OD- + OT- + OD- = FeOHODOTOD- + 4 OH- +Fe(OH)4- + OH- + OD- + OT- + [18O]H- = FeOHODOT[18O]H- + 4 OH- +Fe(OH)4- + OH- + OD- + OT- + [18O]D- = FeOHODOT[18O]D- + 4 OH- +Fe(OH)4- + OH- + OD- + [18O]H- + OH- = FeOHOD[18O]HOH- + 4 OH- +Fe(OH)4- + OH- + OD- + [18O]H- + OD- = FeOHOD[18O]HOD- + 4 OH- +Fe(OH)4- + OH- + OD- + [18O]H- + OT- = FeOHOD[18O]HOT- + 4 OH- +Fe(OH)4- + OH- + OD- + [18O]H- + [18O]H- = FeOHOD[18O]H[18O]H- + 4 OH- +Fe(OH)4- + OH- + OD- + [18O]H- + [18O]D- = FeOHOD[18O]H[18O]D- + 4 OH- +Fe(OH)4- + OH- + OD- + [18O]H- + [18O]T- = FeOHOD[18O]H[18O]T- + 4 OH- +Fe(OH)4- + OH- + OD- + [18O]D- + OH- = FeOHOD[18O]DOH- + 4 OH- +Fe(OH)4- + OH- + OD- + [18O]D- + OT- = FeOHOD[18O]DOT- + 4 OH- +Fe(OH)4- + OH- + OD- + [18O]D- + [18O]H- = FeOHOD[18O]D[18O]H- + 4 OH- +Fe(OH)4- + OH- + OD- + [18O]T- + OH- = FeOHOD[18O]TOH- + 4 OH- +Fe(OH)4- + OH- + OD- + [18O]T- + OD- = FeOHOD[18O]TOD- + 4 OH- +Fe(OH)4- + OH- + OD- + [18O]T- + [18O]H- = FeOHOD[18O]T[18O]H- + 4 OH- +Fe(OH)4- + OH- + OT- + OH- + OH- = FeOHOTOHOH- + 4 OH- +Fe(OH)4- + OH- + OT- + OH- + OD- = FeOHOTOHOD- + 4 OH- +Fe(OH)4- + OH- + OT- + OH- + [18O]H- = FeOHOTOH[18O]H- + 4 OH- +Fe(OH)4- + OH- + OT- + OH- + [18O]D- = FeOHOTOH[18O]D- + 4 OH- +Fe(OH)4- + OH- + OT- + OD- + OH- = FeOHOTODOH- + 4 OH- +Fe(OH)4- + OH- + OT- + OD- + OD- = FeOHOTODOD- + 4 OH- +Fe(OH)4- + OH- + OT- + OD- + [18O]H- = FeOHOTOD[18O]H- + 4 OH- +Fe(OH)4- + OH- + OT- + OD- + [18O]D- = FeOHOTOD[18O]D- + 4 OH- +Fe(OH)4- + OH- + OT- + [18O]H- + OH- = FeOHOT[18O]HOH- + 4 OH- +Fe(OH)4- + OH- + OT- + [18O]H- + OD- = FeOHOT[18O]HOD- + 4 OH- +Fe(OH)4- + OH- + OT- + [18O]H- + [18O]H- = FeOHOT[18O]H[18O]H- + 4 OH- +Fe(OH)4- + OH- + OT- + [18O]H- + [18O]D- = FeOHOT[18O]H[18O]D- + 4 OH- +Fe(OH)4- + OH- + OT- + [18O]D- + OH- = FeOHOT[18O]DOH- + 4 OH- +Fe(OH)4- + OH- + OT- + [18O]D- + OD- = FeOHOT[18O]DOD- + 4 OH- +Fe(OH)4- + OH- + OT- + [18O]D- + [18O]H- = FeOHOT[18O]D[18O]H- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + OH- + OH- = FeOH[18O]HOHOH- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + OH- + OD- = FeOH[18O]HOHOD- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + OH- + OT- = FeOH[18O]HOHOT- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + OH- + [18O]H- = FeOH[18O]HOH[18O]H- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + OH- + [18O]D- = FeOH[18O]HOH[18O]D- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + OH- + [18O]T- = FeOH[18O]HOH[18O]T- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + OD- + OH- = FeOH[18O]HODOH- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + OD- + OD- = FeOH[18O]HODOD- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + OD- + OT- = FeOH[18O]HODOT- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + OD- + [18O]H- = FeOH[18O]HOD[18O]H- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + OD- + [18O]D- = FeOH[18O]HOD[18O]D- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + OD- + [18O]T- = FeOH[18O]HOD[18O]T- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + OT- + OH- = FeOH[18O]HOTOH- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + OT- + OD- = FeOH[18O]HOTOD- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + OT- + [18O]H- = FeOH[18O]HOT[18O]H- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + OT- + [18O]D- = FeOH[18O]HOT[18O]D- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + [18O]H- + OH- = FeOH[18O]H[18O]HOH- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + [18O]H- + OD- = FeOH[18O]H[18O]HOD- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + [18O]H- + OT- = FeOH[18O]H[18O]HOT- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + [18O]D- + OH- = FeOH[18O]H[18O]DOH- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + [18O]D- + OD- = FeOH[18O]H[18O]DOD- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + [18O]D- + OT- = FeOH[18O]H[18O]DOT- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + [18O]T- + OH- = FeOH[18O]H[18O]TOH- + 4 OH- +Fe(OH)4- + OH- + [18O]H- + [18O]T- + OD- = FeOH[18O]H[18O]TOD- + 4 OH- +Fe(OH)4- + OH- + [18O]D- + OH- + OH- = FeOH[18O]DOHOH- + 4 OH- +Fe(OH)4- + OH- + [18O]D- + OH- + OD- = FeOH[18O]DOHOD- + 4 OH- +Fe(OH)4- + OH- + [18O]D- + OH- + OT- = FeOH[18O]DOHOT- + 4 OH- +Fe(OH)4- + OH- + [18O]D- + OH- + [18O]H- = FeOH[18O]DOH[18O]H- + 4 OH- +Fe(OH)4- + OH- + [18O]D- + OH- + [18O]D- = FeOH[18O]DOH[18O]D- + 4 OH- +Fe(OH)4- + OH- + [18O]D- + OH- + [18O]T- = FeOH[18O]DOH[18O]T- + 4 OH- +Fe(OH)4- + OH- + [18O]D- + OD- + OH- = FeOH[18O]DODOH- + 4 OH- +Fe(OH)4- + OH- + [18O]D- + OD- + OT- = FeOH[18O]DODOT- + 4 OH- +Fe(OH)4- + OH- + [18O]D- + OD- + [18O]H- = FeOH[18O]DOD[18O]H- + 4 OH- +Fe(OH)4- + OH- + [18O]D- + OT- + OH- = FeOH[18O]DOTOH- + 4 OH- +Fe(OH)4- + OH- + [18O]D- + OT- + OD- = FeOH[18O]DOTOD- + 4 OH- +Fe(OH)4- + OH- + [18O]D- + OT- + [18O]H- = FeOH[18O]DOT[18O]H- + 4 OH- +Fe(OH)4- + OH- + [18O]D- + [18O]H- + OH- = FeOH[18O]D[18O]HOH- + 4 OH- +Fe(OH)4- + OH- + [18O]D- + [18O]H- + OD- = FeOH[18O]D[18O]HOD- + 4 OH- +Fe(OH)4- + OH- + [18O]D- + [18O]H- + OT- = FeOH[18O]D[18O]HOT- + 4 OH- +Fe(OH)4- + OH- + [18O]D- + [18O]D- + OH- = FeOH[18O]D[18O]DOH- + 4 OH- +Fe(OH)4- + OH- + [18O]D- + [18O]T- + OH- = FeOH[18O]D[18O]TOH- + 4 OH- +Fe(OH)4- + OH- + [18O]T- + OH- + OH- = FeOH[18O]TOHOH- + 4 OH- +Fe(OH)4- + OH- + [18O]T- + OH- + OD- = FeOH[18O]TOHOD- + 4 OH- +Fe(OH)4- + OH- + [18O]T- + OH- + [18O]H- = FeOH[18O]TOH[18O]H- + 4 OH- +Fe(OH)4- + OH- + [18O]T- + OH- + [18O]D- = FeOH[18O]TOH[18O]D- + 4 OH- +Fe(OH)4- + OH- + [18O]T- + OD- + OH- = FeOH[18O]TODOH- + 4 OH- +Fe(OH)4- + OH- + [18O]T- + OD- + OD- = FeOH[18O]TODOD- + 4 OH- +Fe(OH)4- + OH- + [18O]T- + OD- + [18O]H- = FeOH[18O]TOD[18O]H- + 4 OH- +Fe(OH)4- + OH- + [18O]T- + [18O]H- + OH- = FeOH[18O]T[18O]HOH- + 4 OH- +Fe(OH)4- + OH- + [18O]T- + [18O]H- + OD- = FeOH[18O]T[18O]HOD- + 4 OH- +Fe(OH)4- + OH- + [18O]T- + [18O]D- + OH- = FeOH[18O]T[18O]DOH- + 4 OH- +Fe(OH)4- + OD- + OH- + OH- + OH- = FeODOHOHOH- + 4 OH- +Fe(OH)4- + OD- + OH- + OH- + OD- = FeODOHOHOD- + 4 OH- +Fe(OH)4- + OD- + OH- + OH- + OT- = FeODOHOHOT- + 4 OH- +Fe(OH)4- + OD- + OH- + OH- + [18O]H- = FeODOHOH[18O]H- + 4 OH- +Fe(OH)4- + OD- + OH- + OH- + [18O]D- = FeODOHOH[18O]D- + 4 OH- +Fe(OH)4- + OD- + OH- + OH- + [18O]T- = FeODOHOH[18O]T- + 4 OH- +Fe(OH)4- + OD- + OH- + OD- + OH- = FeODOHODOH- + 4 OH- +Fe(OH)4- + OD- + OH- + OD- + OT- = FeODOHODOT- + 4 OH- +Fe(OH)4- + OD- + OH- + OD- + [18O]H- = FeODOHOD[18O]H- + 4 OH- +Fe(OH)4- + OD- + OH- + OD- + [18O]T- = FeODOHOD[18O]T- + 4 OH- +Fe(OH)4- + OD- + OH- + OT- + OH- = FeODOHOTOH- + 4 OH- +Fe(OH)4- + OD- + OH- + OT- + OD- = FeODOHOTOD- + 4 OH- +Fe(OH)4- + OD- + OH- + OT- + [18O]H- = FeODOHOT[18O]H- + 4 OH- +Fe(OH)4- + OD- + OH- + OT- + [18O]D- = FeODOHOT[18O]D- + 4 OH- +Fe(OH)4- + OD- + OH- + [18O]H- + OH- = FeODOH[18O]HOH- + 4 OH- +Fe(OH)4- + OD- + OH- + [18O]H- + OD- = FeODOH[18O]HOD- + 4 OH- +Fe(OH)4- + OD- + OH- + [18O]H- + OT- = FeODOH[18O]HOT- + 4 OH- +Fe(OH)4- + OD- + OH- + [18O]H- + [18O]H- = FeODOH[18O]H[18O]H- + 4 OH- +Fe(OH)4- + OD- + OH- + [18O]H- + [18O]D- = FeODOH[18O]H[18O]D- + 4 OH- +Fe(OH)4- + OD- + OH- + [18O]H- + [18O]T- = FeODOH[18O]H[18O]T- + 4 OH- +Fe(OH)4- + OD- + OH- + [18O]D- + OH- = FeODOH[18O]DOH- + 4 OH- +Fe(OH)4- + OD- + OH- + [18O]D- + OT- = FeODOH[18O]DOT- + 4 OH- +Fe(OH)4- + OD- + OH- + [18O]D- + [18O]H- = FeODOH[18O]D[18O]H- + 4 OH- +Fe(OH)4- + OD- + OH- + [18O]T- + OH- = FeODOH[18O]TOH- + 4 OH- +Fe(OH)4- + OD- + OH- + [18O]T- + OD- = FeODOH[18O]TOD- + 4 OH- +Fe(OH)4- + OD- + OH- + [18O]T- + [18O]H- = FeODOH[18O]T[18O]H- + 4 OH- +Fe(OH)4- + OD- + OD- + OH- + OH- = FeODODOHOH- + 4 OH- +Fe(OH)4- + OD- + OD- + OH- + OT- = FeODODOHOT- + 4 OH- +Fe(OH)4- + OD- + OD- + OH- + [18O]H- = FeODODOH[18O]H- + 4 OH- +Fe(OH)4- + OD- + OD- + OH- + [18O]T- = FeODODOH[18O]T- + 4 OH- +Fe(OH)4- + OD- + OD- + OT- + OH- = FeODODOTOH- + 4 OH- +Fe(OH)4- + OD- + OD- + OT- + [18O]H- = FeODODOT[18O]H- + 4 OH- +Fe(OH)4- + OD- + OD- + [18O]H- + OH- = FeODOD[18O]HOH- + 4 OH- +Fe(OH)4- + OD- + OD- + [18O]H- + OT- = FeODOD[18O]HOT- + 4 OH- +Fe(OH)4- + OD- + OD- + [18O]H- + [18O]H- = FeODOD[18O]H[18O]H- + 4 OH- +Fe(OH)4- + OD- + OD- + [18O]T- + OH- = FeODOD[18O]TOH- + 4 OH- +Fe(OH)4- + OD- + OT- + OH- + OH- = FeODOTOHOH- + 4 OH- +Fe(OH)4- + OD- + OT- + OH- + OD- = FeODOTOHOD- + 4 OH- +Fe(OH)4- + OD- + OT- + OH- + [18O]H- = FeODOTOH[18O]H- + 4 OH- +Fe(OH)4- + OD- + OT- + OH- + [18O]D- = FeODOTOH[18O]D- + 4 OH- +Fe(OH)4- + OD- + OT- + OD- + OH- = FeODOTODOH- + 4 OH- +Fe(OH)4- + OD- + OT- + OD- + [18O]H- = FeODOTOD[18O]H- + 4 OH- +Fe(OH)4- + OD- + OT- + [18O]H- + OH- = FeODOT[18O]HOH- + 4 OH- +Fe(OH)4- + OD- + OT- + [18O]H- + OD- = FeODOT[18O]HOD- + 4 OH- +Fe(OH)4- + OD- + OT- + [18O]H- + [18O]H- = FeODOT[18O]H[18O]H- + 4 OH- +Fe(OH)4- + OD- + OT- + [18O]D- + OH- = FeODOT[18O]DOH- + 4 OH- +Fe(OH)4- + OD- + [18O]H- + OH- + OH- = FeOD[18O]HOHOH- + 4 OH- +Fe(OH)4- + OD- + [18O]H- + OH- + OD- = FeOD[18O]HOHOD- + 4 OH- +Fe(OH)4- + OD- + [18O]H- + OH- + OT- = FeOD[18O]HOHOT- + 4 OH- +Fe(OH)4- + OD- + [18O]H- + OH- + [18O]H- = FeOD[18O]HOH[18O]H- + 4 OH- +Fe(OH)4- + OD- + [18O]H- + OH- + [18O]D- = FeOD[18O]HOH[18O]D- + 4 OH- +Fe(OH)4- + OD- + [18O]H- + OH- + [18O]T- = FeOD[18O]HOH[18O]T- + 4 OH- +Fe(OH)4- + OD- + [18O]H- + OD- + OH- = FeOD[18O]HODOH- + 4 OH- +Fe(OH)4- + OD- + [18O]H- + OD- + OT- = FeOD[18O]HODOT- + 4 OH- +Fe(OH)4- + OD- + [18O]H- + OD- + [18O]H- = FeOD[18O]HOD[18O]H- + 4 OH- +Fe(OH)4- + OD- + [18O]H- + OT- + OH- = FeOD[18O]HOTOH- + 4 OH- +Fe(OH)4- + OD- + [18O]H- + OT- + OD- = FeOD[18O]HOTOD- + 4 OH- +Fe(OH)4- + OD- + [18O]H- + OT- + [18O]H- = FeOD[18O]HOT[18O]H- + 4 OH- +Fe(OH)4- + OD- + [18O]H- + [18O]H- + OH- = FeOD[18O]H[18O]HOH- + 4 OH- +Fe(OH)4- + OD- + [18O]H- + [18O]H- + OD- = FeOD[18O]H[18O]HOD- + 4 OH- +Fe(OH)4- + OD- + [18O]H- + [18O]H- + OT- = FeOD[18O]H[18O]HOT- + 4 OH- +Fe(OH)4- + OD- + [18O]H- + [18O]D- + OH- = FeOD[18O]H[18O]DOH- + 4 OH- +Fe(OH)4- + OD- + [18O]H- + [18O]T- + OH- = FeOD[18O]H[18O]TOH- + 4 OH- +Fe(OH)4- + OD- + [18O]D- + OH- + OH- = FeOD[18O]DOHOH- + 4 OH- +Fe(OH)4- + OD- + [18O]D- + OH- + OT- = FeOD[18O]DOHOT- + 4 OH- +Fe(OH)4- + OD- + [18O]D- + OH- + [18O]H- = FeOD[18O]DOH[18O]H- + 4 OH- +Fe(OH)4- + OD- + [18O]D- + OT- + OH- = FeOD[18O]DOTOH- + 4 OH- +Fe(OH)4- + OD- + [18O]D- + [18O]H- + OH- = FeOD[18O]D[18O]HOH- + 4 OH- +Fe(OH)4- + OD- + [18O]T- + OH- + OH- = FeOD[18O]TOHOH- + 4 OH- +Fe(OH)4- + OD- + [18O]T- + OH- + OD- = FeOD[18O]TOHOD- + 4 OH- +Fe(OH)4- + OD- + [18O]T- + OH- + [18O]H- = FeOD[18O]TOH[18O]H- + 4 OH- +Fe(OH)4- + OD- + [18O]T- + OD- + OH- = FeOD[18O]TODOH- + 4 OH- +Fe(OH)4- + OD- + [18O]T- + [18O]H- + OH- = FeOD[18O]T[18O]HOH- + 4 OH- +Fe(OH)4- + OT- + OH- + OH- + OH- = FeOTOHOHOH- + 4 OH- +Fe(OH)4- + OT- + OH- + OH- + OD- = FeOTOHOHOD- + 4 OH- +Fe(OH)4- + OT- + OH- + OH- + [18O]H- = FeOTOHOH[18O]H- + 4 OH- +Fe(OH)4- + OT- + OH- + OH- + [18O]D- = FeOTOHOH[18O]D- + 4 OH- +Fe(OH)4- + OT- + OH- + OD- + OH- = FeOTOHODOH- + 4 OH- +Fe(OH)4- + OT- + OH- + OD- + OD- = FeOTOHODOD- + 4 OH- +Fe(OH)4- + OT- + OH- + OD- + [18O]H- = FeOTOHOD[18O]H- + 4 OH- +Fe(OH)4- + OT- + OH- + OD- + [18O]D- = FeOTOHOD[18O]D- + 4 OH- +Fe(OH)4- + OT- + OH- + [18O]H- + OH- = FeOTOH[18O]HOH- + 4 OH- +Fe(OH)4- + OT- + OH- + [18O]H- + OD- = FeOTOH[18O]HOD- + 4 OH- +Fe(OH)4- + OT- + OH- + [18O]H- + [18O]H- = FeOTOH[18O]H[18O]H- + 4 OH- +Fe(OH)4- + OT- + OH- + [18O]H- + [18O]D- = FeOTOH[18O]H[18O]D- + 4 OH- +Fe(OH)4- + OT- + OH- + [18O]D- + OH- = FeOTOH[18O]DOH- + 4 OH- +Fe(OH)4- + OT- + OH- + [18O]D- + OD- = FeOTOH[18O]DOD- + 4 OH- +Fe(OH)4- + OT- + OH- + [18O]D- + [18O]H- = FeOTOH[18O]D[18O]H- + 4 OH- +Fe(OH)4- + OT- + OD- + OH- + OH- = FeOTODOHOH- + 4 OH- +Fe(OH)4- + OT- + OD- + OH- + OD- = FeOTODOHOD- + 4 OH- +Fe(OH)4- + OT- + OD- + OH- + [18O]H- = FeOTODOH[18O]H- + 4 OH- +Fe(OH)4- + OT- + OD- + OH- + [18O]D- = FeOTODOH[18O]D- + 4 OH- +Fe(OH)4- + OT- + OD- + OD- + OH- = FeOTODODOH- + 4 OH- +Fe(OH)4- + OT- + OD- + OD- + [18O]H- = FeOTODOD[18O]H- + 4 OH- +Fe(OH)4- + OT- + OD- + [18O]H- + OH- = FeOTOD[18O]HOH- + 4 OH- +Fe(OH)4- + OT- + OD- + [18O]H- + OD- = FeOTOD[18O]HOD- + 4 OH- +Fe(OH)4- + OT- + OD- + [18O]H- + [18O]H- = FeOTOD[18O]H[18O]H- + 4 OH- +Fe(OH)4- + OT- + OD- + [18O]D- + OH- = FeOTOD[18O]DOH- + 4 OH- +Fe(OH)4- + OT- + [18O]H- + OH- + OH- = FeOT[18O]HOHOH- + 4 OH- +Fe(OH)4- + OT- + [18O]H- + OH- + OD- = FeOT[18O]HOHOD- + 4 OH- +Fe(OH)4- + OT- + [18O]H- + OH- + [18O]H- = FeOT[18O]HOH[18O]H- + 4 OH- +Fe(OH)4- + OT- + [18O]H- + OH- + [18O]D- = FeOT[18O]HOH[18O]D- + 4 OH- +Fe(OH)4- + OT- + [18O]H- + OD- + OH- = FeOT[18O]HODOH- + 4 OH- +Fe(OH)4- + OT- + [18O]H- + OD- + OD- = FeOT[18O]HODOD- + 4 OH- +Fe(OH)4- + OT- + [18O]H- + OD- + [18O]H- = FeOT[18O]HOD[18O]H- + 4 OH- +Fe(OH)4- + OT- + [18O]H- + [18O]H- + OH- = FeOT[18O]H[18O]HOH- + 4 OH- +Fe(OH)4- + OT- + [18O]H- + [18O]H- + OD- = FeOT[18O]H[18O]HOD- + 4 OH- +Fe(OH)4- + OT- + [18O]H- + [18O]D- + OH- = FeOT[18O]H[18O]DOH- + 4 OH- +Fe(OH)4- + OT- + [18O]D- + OH- + OH- = FeOT[18O]DOHOH- + 4 OH- +Fe(OH)4- + OT- + [18O]D- + OH- + OD- = FeOT[18O]DOHOD- + 4 OH- +Fe(OH)4- + OT- + [18O]D- + OH- + [18O]H- = FeOT[18O]DOH[18O]H- + 4 OH- +Fe(OH)4- + OT- + [18O]D- + OD- + OH- = FeOT[18O]DODOH- + 4 OH- +Fe(OH)4- + OT- + [18O]D- + [18O]H- + OH- = FeOT[18O]D[18O]HOH- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + OH- + OH- = Fe[18O]HOHOHOH- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + OH- + OD- = Fe[18O]HOHOHOD- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + OH- + OT- = Fe[18O]HOHOHOT- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + OH- + [18O]H- = Fe[18O]HOHOH[18O]H- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + OH- + [18O]D- = Fe[18O]HOHOH[18O]D- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + OH- + [18O]T- = Fe[18O]HOHOH[18O]T- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + OD- + OH- = Fe[18O]HOHODOH- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + OD- + OD- = Fe[18O]HOHODOD- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + OD- + OT- = Fe[18O]HOHODOT- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + OD- + [18O]H- = Fe[18O]HOHOD[18O]H- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + OD- + [18O]D- = Fe[18O]HOHOD[18O]D- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + OD- + [18O]T- = Fe[18O]HOHOD[18O]T- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + OT- + OH- = Fe[18O]HOHOTOH- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + OT- + OD- = Fe[18O]HOHOTOD- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + OT- + [18O]H- = Fe[18O]HOHOT[18O]H- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + OT- + [18O]D- = Fe[18O]HOHOT[18O]D- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + [18O]H- + OH- = Fe[18O]HOH[18O]HOH- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + [18O]H- + OD- = Fe[18O]HOH[18O]HOD- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + [18O]H- + OT- = Fe[18O]HOH[18O]HOT- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + [18O]D- + OH- = Fe[18O]HOH[18O]DOH- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + [18O]D- + OD- = Fe[18O]HOH[18O]DOD- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + [18O]D- + OT- = Fe[18O]HOH[18O]DOT- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + [18O]T- + OH- = Fe[18O]HOH[18O]TOH- + 4 OH- +Fe(OH)4- + [18O]H- + OH- + [18O]T- + OD- = Fe[18O]HOH[18O]TOD- + 4 OH- +Fe(OH)4- + [18O]H- + OD- + OH- + OH- = Fe[18O]HODOHOH- + 4 OH- +Fe(OH)4- + [18O]H- + OD- + OH- + OD- = Fe[18O]HODOHOD- + 4 OH- +Fe(OH)4- + [18O]H- + OD- + OH- + OT- = Fe[18O]HODOHOT- + 4 OH- +Fe(OH)4- + [18O]H- + OD- + OH- + [18O]H- = Fe[18O]HODOH[18O]H- + 4 OH- +Fe(OH)4- + [18O]H- + OD- + OH- + [18O]D- = Fe[18O]HODOH[18O]D- + 4 OH- +Fe(OH)4- + [18O]H- + OD- + OH- + [18O]T- = Fe[18O]HODOH[18O]T- + 4 OH- +Fe(OH)4- + [18O]H- + OD- + OD- + OH- = Fe[18O]HODODOH- + 4 OH- +Fe(OH)4- + [18O]H- + OD- + OD- + OT- = Fe[18O]HODODOT- + 4 OH- +Fe(OH)4- + [18O]H- + OD- + OD- + [18O]H- = Fe[18O]HODOD[18O]H- + 4 OH- +Fe(OH)4- + [18O]H- + OD- + OT- + OH- = Fe[18O]HODOTOH- + 4 OH- +Fe(OH)4- + [18O]H- + OD- + OT- + OD- = Fe[18O]HODOTOD- + 4 OH- +Fe(OH)4- + [18O]H- + OD- + OT- + [18O]H- = Fe[18O]HODOT[18O]H- + 4 OH- +Fe(OH)4- + [18O]H- + OD- + [18O]H- + OH- = Fe[18O]HOD[18O]HOH- + 4 OH- +Fe(OH)4- + [18O]H- + OD- + [18O]H- + OD- = Fe[18O]HOD[18O]HOD- + 4 OH- +Fe(OH)4- + [18O]H- + OD- + [18O]H- + OT- = Fe[18O]HOD[18O]HOT- + 4 OH- +Fe(OH)4- + [18O]H- + OD- + [18O]D- + OH- = Fe[18O]HOD[18O]DOH- + 4 OH- +Fe(OH)4- + [18O]H- + OD- + [18O]T- + OH- = Fe[18O]HOD[18O]TOH- + 4 OH- +Fe(OH)4- + [18O]H- + OT- + OH- + OH- = Fe[18O]HOTOHOH- + 4 OH- +Fe(OH)4- + [18O]H- + OT- + OH- + OD- = Fe[18O]HOTOHOD- + 4 OH- +Fe(OH)4- + [18O]H- + OT- + OH- + [18O]H- = Fe[18O]HOTOH[18O]H- + 4 OH- +Fe(OH)4- + [18O]H- + OT- + OH- + [18O]D- = Fe[18O]HOTOH[18O]D- + 4 OH- +Fe(OH)4- + [18O]H- + OT- + OD- + OH- = Fe[18O]HOTODOH- + 4 OH- +Fe(OH)4- + [18O]H- + OT- + OD- + OD- = Fe[18O]HOTODOD- + 4 OH- +Fe(OH)4- + [18O]H- + OT- + OD- + [18O]H- = Fe[18O]HOTOD[18O]H- + 4 OH- +Fe(OH)4- + [18O]H- + OT- + [18O]H- + OH- = Fe[18O]HOT[18O]HOH- + 4 OH- +Fe(OH)4- + [18O]H- + OT- + [18O]H- + OD- = Fe[18O]HOT[18O]HOD- + 4 OH- +Fe(OH)4- + [18O]H- + OT- + [18O]D- + OH- = Fe[18O]HOT[18O]DOH- + 4 OH- +Fe(OH)4- + [18O]H- + [18O]H- + OH- + OH- = Fe[18O]H[18O]HOHOH- + 4 OH- +Fe(OH)4- + [18O]H- + [18O]H- + OH- + OD- = Fe[18O]H[18O]HOHOD- + 4 OH- +Fe(OH)4- + [18O]H- + [18O]H- + OH- + OT- = Fe[18O]H[18O]HOHOT- + 4 OH- +Fe(OH)4- + [18O]H- + [18O]H- + OD- + OH- = Fe[18O]H[18O]HODOH- + 4 OH- +Fe(OH)4- + [18O]H- + [18O]H- + OD- + OD- = Fe[18O]H[18O]HODOD- + 4 OH- +Fe(OH)4- + [18O]H- + [18O]H- + OD- + OT- = Fe[18O]H[18O]HODOT- + 4 OH- +Fe(OH)4- + [18O]H- + [18O]H- + OT- + OH- = Fe[18O]H[18O]HOTOH- + 4 OH- +Fe(OH)4- + [18O]H- + [18O]H- + OT- + OD- = Fe[18O]H[18O]HOTOD- + 4 OH- +Fe(OH)4- + [18O]H- + [18O]D- + OH- + OH- = Fe[18O]H[18O]DOHOH- + 4 OH- +Fe(OH)4- + [18O]H- + [18O]D- + OH- + OD- = Fe[18O]H[18O]DOHOD- + 4 OH- +Fe(OH)4- + [18O]H- + [18O]D- + OH- + OT- = Fe[18O]H[18O]DOHOT- + 4 OH- +Fe(OH)4- + [18O]H- + [18O]D- + OD- + OH- = Fe[18O]H[18O]DODOH- + 4 OH- +Fe(OH)4- + [18O]H- + [18O]D- + OT- + OH- = Fe[18O]H[18O]DOTOH- + 4 OH- +Fe(OH)4- + [18O]H- + [18O]T- + OH- + OH- = Fe[18O]H[18O]TOHOH- + 4 OH- +Fe(OH)4- + [18O]H- + [18O]T- + OH- + OD- = Fe[18O]H[18O]TOHOD- + 4 OH- +Fe(OH)4- + [18O]H- + [18O]T- + OD- + OH- = Fe[18O]H[18O]TODOH- + 4 OH- +Fe(OH)4- + [18O]D- + OH- + OH- + OH- = Fe[18O]DOHOHOH- + 4 OH- +Fe(OH)4- + [18O]D- + OH- + OH- + OD- = Fe[18O]DOHOHOD- + 4 OH- +Fe(OH)4- + [18O]D- + OH- + OH- + OT- = Fe[18O]DOHOHOT- + 4 OH- +Fe(OH)4- + [18O]D- + OH- + OH- + [18O]H- = Fe[18O]DOHOH[18O]H- + 4 OH- +Fe(OH)4- + [18O]D- + OH- + OH- + [18O]D- = Fe[18O]DOHOH[18O]D- + 4 OH- +Fe(OH)4- + [18O]D- + OH- + OH- + [18O]T- = Fe[18O]DOHOH[18O]T- + 4 OH- +Fe(OH)4- + [18O]D- + OH- + OD- + OH- = Fe[18O]DOHODOH- + 4 OH- +Fe(OH)4- + [18O]D- + OH- + OD- + OT- = Fe[18O]DOHODOT- + 4 OH- +Fe(OH)4- + [18O]D- + OH- + OD- + [18O]H- = Fe[18O]DOHOD[18O]H- + 4 OH- +Fe(OH)4- + [18O]D- + OH- + OT- + OH- = Fe[18O]DOHOTOH- + 4 OH- +Fe(OH)4- + [18O]D- + OH- + OT- + OD- = Fe[18O]DOHOTOD- + 4 OH- +Fe(OH)4- + [18O]D- + OH- + OT- + [18O]H- = Fe[18O]DOHOT[18O]H- + 4 OH- +Fe(OH)4- + [18O]D- + OH- + [18O]H- + OH- = Fe[18O]DOH[18O]HOH- + 4 OH- +Fe(OH)4- + [18O]D- + OH- + [18O]H- + OD- = Fe[18O]DOH[18O]HOD- + 4 OH- +Fe(OH)4- + [18O]D- + OH- + [18O]H- + OT- = Fe[18O]DOH[18O]HOT- + 4 OH- +Fe(OH)4- + [18O]D- + OH- + [18O]D- + OH- = Fe[18O]DOH[18O]DOH- + 4 OH- +Fe(OH)4- + [18O]D- + OH- + [18O]T- + OH- = Fe[18O]DOH[18O]TOH- + 4 OH- +Fe(OH)4- + [18O]D- + OD- + OH- + OH- = Fe[18O]DODOHOH- + 4 OH- +Fe(OH)4- + [18O]D- + OD- + OH- + OT- = Fe[18O]DODOHOT- + 4 OH- +Fe(OH)4- + [18O]D- + OD- + OH- + [18O]H- = Fe[18O]DODOH[18O]H- + 4 OH- +Fe(OH)4- + [18O]D- + OD- + OT- + OH- = Fe[18O]DODOTOH- + 4 OH- +Fe(OH)4- + [18O]D- + OD- + [18O]H- + OH- = Fe[18O]DOD[18O]HOH- + 4 OH- +Fe(OH)4- + [18O]D- + OT- + OH- + OH- = Fe[18O]DOTOHOH- + 4 OH- +Fe(OH)4- + [18O]D- + OT- + OH- + OD- = Fe[18O]DOTOHOD- + 4 OH- +Fe(OH)4- + [18O]D- + OT- + OH- + [18O]H- = Fe[18O]DOTOH[18O]H- + 4 OH- +Fe(OH)4- + [18O]D- + OT- + OD- + OH- = Fe[18O]DOTODOH- + 4 OH- +Fe(OH)4- + [18O]D- + OT- + [18O]H- + OH- = Fe[18O]DOT[18O]HOH- + 4 OH- +Fe(OH)4- + [18O]D- + [18O]H- + OH- + OH- = Fe[18O]D[18O]HOHOH- + 4 OH- +Fe(OH)4- + [18O]D- + [18O]H- + OH- + OD- = Fe[18O]D[18O]HOHOD- + 4 OH- +Fe(OH)4- + [18O]D- + [18O]H- + OH- + OT- = Fe[18O]D[18O]HOHOT- + 4 OH- +Fe(OH)4- + [18O]D- + [18O]H- + OD- + OH- = Fe[18O]D[18O]HODOH- + 4 OH- +Fe(OH)4- + [18O]D- + [18O]H- + OT- + OH- = Fe[18O]D[18O]HOTOH- + 4 OH- +Fe(OH)4- + [18O]D- + [18O]D- + OH- + OH- = Fe[18O]D[18O]DOHOH- + 4 OH- +Fe(OH)4- + [18O]D- + [18O]T- + OH- + OH- = Fe[18O]D[18O]TOHOH- + 4 OH- +Fe(OH)4- + [18O]T- + OH- + OH- + OH- = Fe[18O]TOHOHOH- + 4 OH- +Fe(OH)4- + [18O]T- + OH- + OH- + OD- = Fe[18O]TOHOHOD- + 4 OH- +Fe(OH)4- + [18O]T- + OH- + OH- + [18O]H- = Fe[18O]TOHOH[18O]H- + 4 OH- +Fe(OH)4- + [18O]T- + OH- + OH- + [18O]D- = Fe[18O]TOHOH[18O]D- + 4 OH- +Fe(OH)4- + [18O]T- + OH- + OD- + OH- = Fe[18O]TOHODOH- + 4 OH- +Fe(OH)4- + [18O]T- + OH- + OD- + OD- = Fe[18O]TOHODOD- + 4 OH- +Fe(OH)4- + [18O]T- + OH- + OD- + [18O]H- = Fe[18O]TOHOD[18O]H- + 4 OH- +Fe(OH)4- + [18O]T- + OH- + [18O]H- + OH- = Fe[18O]TOH[18O]HOH- + 4 OH- +Fe(OH)4- + [18O]T- + OH- + [18O]H- + OD- = Fe[18O]TOH[18O]HOD- + 4 OH- +Fe(OH)4- + [18O]T- + OH- + [18O]D- + OH- = Fe[18O]TOH[18O]DOH- + 4 OH- +Fe(OH)4- + [18O]T- + OD- + OH- + OH- = Fe[18O]TODOHOH- + 4 OH- +Fe(OH)4- + [18O]T- + OD- + OH- + OD- = Fe[18O]TODOHOD- + 4 OH- +Fe(OH)4- + [18O]T- + OD- + OH- + [18O]H- = Fe[18O]TODOH[18O]H- + 4 OH- +Fe(OH)4- + [18O]T- + OD- + OD- + OH- = Fe[18O]TODODOH- + 4 OH- +Fe(OH)4- + [18O]T- + OD- + [18O]H- + OH- = Fe[18O]TOD[18O]HOH- + 4 OH- +Fe(OH)4- + [18O]T- + [18O]H- + OH- + OH- = Fe[18O]T[18O]HOHOH- + 4 OH- +Fe(OH)4- + [18O]T- + [18O]H- + OH- + OD- = Fe[18O]T[18O]HOHOD- + 4 OH- +Fe(OH)4- + [18O]T- + [18O]H- + OD- + OH- = Fe[18O]T[18O]HODOH- + 4 OH- +Fe(OH)4- + [18O]T- + [18O]D- + OH- + OH- = Fe[18O]T[18O]DOHOH- + 4 OH- # # Added Fe2(OH)2+4 reactions 16Dec09 # Revised 17Dec09, limited the number of species # -Fe2(OH)2+4 + OH- + OD- = Fe2OHOD+4 + 2OH- -Fe2(OH)2+4 + OH- + OT- = Fe2OHOT+4 + 2OH- -Fe2(OH)2+4 + OH- + [18O]H- = Fe2OH[18O]H+4 + 2OH- -Fe2(OH)2+4 + OH- + [18O]D- = Fe2OH[18O]D+4 + 2OH- -Fe2(OH)2+4 + OH- + [18O]T- = Fe2OH[18O]T+4 + 2OH- -Fe2(OH)2+4 + OD- + OH- = Fe2ODOH+4 + 2OH- -Fe2(OH)2+4 + OD- + OD- = Fe2ODOD+4 + 2OH- -Fe2(OH)2+4 + OD- + OT- = Fe2ODOT+4 + 2OH- -Fe2(OH)2+4 + OD- + [18O]H- = Fe2OD[18O]H+4 + 2OH- -Fe2(OH)2+4 + OD- + [18O]D- = Fe2OD[18O]D+4 + 2OH- -Fe2(OH)2+4 + OD- + [18O]T- = Fe2OD[18O]T+4 + 2OH- -Fe2(OH)2+4 + OT- + OH- = Fe2OTOH+4 + 2OH- -Fe2(OH)2+4 + OT- + OD- = Fe2OTOD+4 + 2OH- -Fe2(OH)2+4 + OT- + [18O]H- = Fe2OT[18O]H+4 + 2OH- -Fe2(OH)2+4 + OT- + [18O]D- = Fe2OT[18O]D+4 + 2OH- -Fe2(OH)2+4 + [18O]H- + OH- = Fe2[18O]HOH+4 + 2OH- -Fe2(OH)2+4 + [18O]H- + OD- = Fe2[18O]HOD+4 + 2OH- -Fe2(OH)2+4 + [18O]H- + OT- = Fe2[18O]HOT+4 + 2OH- -Fe2(OH)2+4 + [18O]H- + [18O]H- = Fe2[18O]H[18O]H+4 + 2OH- -Fe2(OH)2+4 + [18O]H- + [18O]D- = Fe2[18O]H[18O]D+4 + 2OH- -Fe2(OH)2+4 + [18O]H- + [18O]T- = Fe2[18O]H[18O]T+4 + 2OH- -Fe2(OH)2+4 + [18O]D- + OH- = Fe2[18O]DOH+4 + 2OH- -Fe2(OH)2+4 + [18O]D- + OD- = Fe2[18O]DOD+4 + 2OH- -Fe2(OH)2+4 + [18O]D- + OT- = Fe2[18O]DOT+4 + 2OH- -Fe2(OH)2+4 + [18O]D- + [18O]H- = Fe2[18O]D[18O]H+4 + 2OH- -Fe2(OH)2+4 + [18O]D- + [18O]D- = Fe2[18O]D[18O]D+4 + 2OH- -Fe2(OH)2+4 + [18O]D- + [18O]T- = Fe2[18O]D[18O]T+4 + 2OH- -Fe2(OH)2+4 + [18O]T- + OH- = Fe2[18O]TOH+4 + 2OH- -Fe2(OH)2+4 + [18O]T- + OD- = Fe2[18O]TOD+4 + 2OH- -Fe2(OH)2+4 + [18O]T- + [18O]H- = Fe2[18O]T[18O]H+4 + 2OH- -Fe2(OH)2+4 + [18O]T- + [18O]D- = Fe2[18O]T[18O]D+4 + 2OH- +Fe2(OH)2+4 + OH- + OD- = Fe2OHOD+4 + 2 OH- +Fe2(OH)2+4 + OH- + OT- = Fe2OHOT+4 + 2 OH- +Fe2(OH)2+4 + OH- + [18O]H- = Fe2OH[18O]H+4 + 2 OH- +Fe2(OH)2+4 + OH- + [18O]D- = Fe2OH[18O]D+4 + 2 OH- +Fe2(OH)2+4 + OH- + [18O]T- = Fe2OH[18O]T+4 + 2 OH- +Fe2(OH)2+4 + OD- + OH- = Fe2ODOH+4 + 2 OH- +Fe2(OH)2+4 + OD- + OD- = Fe2ODOD+4 + 2 OH- +Fe2(OH)2+4 + OD- + OT- = Fe2ODOT+4 + 2 OH- +Fe2(OH)2+4 + OD- + [18O]H- = Fe2OD[18O]H+4 + 2 OH- +Fe2(OH)2+4 + OD- + [18O]D- = Fe2OD[18O]D+4 + 2 OH- +Fe2(OH)2+4 + OD- + [18O]T- = Fe2OD[18O]T+4 + 2 OH- +Fe2(OH)2+4 + OT- + OH- = Fe2OTOH+4 + 2 OH- +Fe2(OH)2+4 + OT- + OD- = Fe2OTOD+4 + 2 OH- +Fe2(OH)2+4 + OT- + [18O]H- = Fe2OT[18O]H+4 + 2 OH- +Fe2(OH)2+4 + OT- + [18O]D- = Fe2OT[18O]D+4 + 2 OH- +Fe2(OH)2+4 + [18O]H- + OH- = Fe2[18O]HOH+4 + 2 OH- +Fe2(OH)2+4 + [18O]H- + OD- = Fe2[18O]HOD+4 + 2 OH- +Fe2(OH)2+4 + [18O]H- + OT- = Fe2[18O]HOT+4 + 2 OH- +Fe2(OH)2+4 + [18O]H- + [18O]H- = Fe2[18O]H[18O]H+4 + 2 OH- +Fe2(OH)2+4 + [18O]H- + [18O]D- = Fe2[18O]H[18O]D+4 + 2 OH- +Fe2(OH)2+4 + [18O]H- + [18O]T- = Fe2[18O]H[18O]T+4 + 2 OH- +Fe2(OH)2+4 + [18O]D- + OH- = Fe2[18O]DOH+4 + 2 OH- +Fe2(OH)2+4 + [18O]D- + OD- = Fe2[18O]DOD+4 + 2 OH- +Fe2(OH)2+4 + [18O]D- + OT- = Fe2[18O]DOT+4 + 2 OH- +Fe2(OH)2+4 + [18O]D- + [18O]H- = Fe2[18O]D[18O]H+4 + 2 OH- +Fe2(OH)2+4 + [18O]D- + [18O]D- = Fe2[18O]D[18O]D+4 + 2 OH- +Fe2(OH)2+4 + [18O]D- + [18O]T- = Fe2[18O]D[18O]T+4 + 2 OH- +Fe2(OH)2+4 + [18O]T- + OH- = Fe2[18O]TOH+4 + 2 OH- +Fe2(OH)2+4 + [18O]T- + OD- = Fe2[18O]TOD+4 + 2 OH- +Fe2(OH)2+4 + [18O]T- + [18O]H- = Fe2[18O]T[18O]H+4 + 2 OH- +Fe2(OH)2+4 + [18O]T- + [18O]D- = Fe2[18O]T[18O]D+4 + 2 OH- # # Added Fe3(OH)4+5 reactions 16Dec09 # Revised 17Dec09, limited the number of species # -Fe3(OH)4+5 + OH- + OH- + OH- + OD- = Fe3OHOHOHOD+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + OH- + OT- = Fe3OHOHOHOT+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + OH- + [18O]H- = Fe3OHOHOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + OH- + [18O]D- = Fe3OHOHOH[18O]D+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + OH- + [18O]T- = Fe3OHOHOH[18O]T+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + OD- + OH- = Fe3OHOHODOH+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + OD- + OD- = Fe3OHOHODOD+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + OD- + OT- = Fe3OHOHODOT+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + OD- + [18O]H- = Fe3OHOHOD[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + OD- + [18O]D- = Fe3OHOHOD[18O]D+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + OD- + [18O]T- = Fe3OHOHOD[18O]T+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + OT- + OH- = Fe3OHOHOTOH+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + OT- + OD- = Fe3OHOHOTOD+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + OT- + [18O]H- = Fe3OHOHOT[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + OT- + [18O]D- = Fe3OHOHOT[18O]D+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + [18O]H- + OH- = Fe3OHOH[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + [18O]H- + OD- = Fe3OHOH[18O]HOD+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + [18O]H- + OT- = Fe3OHOH[18O]HOT+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + [18O]H- + [18O]H- = Fe3OHOH[18O]H[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + [18O]H- + [18O]D- = Fe3OHOH[18O]H[18O]D+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + [18O]H- + [18O]T- = Fe3OHOH[18O]H[18O]T+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + [18O]D- + OH- = Fe3OHOH[18O]DOH+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + [18O]D- + OD- = Fe3OHOH[18O]DOD+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + [18O]D- + OT- = Fe3OHOH[18O]DOT+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + [18O]D- + [18O]H- = Fe3OHOH[18O]D[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + [18O]D- + [18O]D- = Fe3OHOH[18O]D[18O]D+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + [18O]D- + [18O]T- = Fe3OHOH[18O]D[18O]T+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + [18O]T- + OH- = Fe3OHOH[18O]TOH+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + [18O]T- + OD- = Fe3OHOH[18O]TOD+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + [18O]T- + [18O]H- = Fe3OHOH[18O]T[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + OH- + [18O]T- + [18O]D- = Fe3OHOH[18O]T[18O]D+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + OH- + OH- = Fe3OHODOHOH+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + OH- + OD- = Fe3OHODOHOD+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + OH- + OT- = Fe3OHODOHOT+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + OH- + [18O]H- = Fe3OHODOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + OH- + [18O]D- = Fe3OHODOH[18O]D+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + OH- + [18O]T- = Fe3OHODOH[18O]T+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + OD- + OH- = Fe3OHODODOH+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + OD- + OT- = Fe3OHODODOT+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + OD- + [18O]H- = Fe3OHODOD[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + OD- + [18O]T- = Fe3OHODOD[18O]T+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + OT- + OH- = Fe3OHODOTOH+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + OT- + OD- = Fe3OHODOTOD+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + OT- + [18O]H- = Fe3OHODOT[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + OT- + [18O]D- = Fe3OHODOT[18O]D+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + [18O]H- + OH- = Fe3OHOD[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + [18O]H- + OD- = Fe3OHOD[18O]HOD+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + [18O]H- + OT- = Fe3OHOD[18O]HOT+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + [18O]H- + [18O]H- = Fe3OHOD[18O]H[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + [18O]H- + [18O]D- = Fe3OHOD[18O]H[18O]D+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + [18O]H- + [18O]T- = Fe3OHOD[18O]H[18O]T+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + [18O]D- + OH- = Fe3OHOD[18O]DOH+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + [18O]D- + OT- = Fe3OHOD[18O]DOT+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + [18O]D- + [18O]H- = Fe3OHOD[18O]D[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + [18O]T- + OH- = Fe3OHOD[18O]TOH+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + [18O]T- + OD- = Fe3OHOD[18O]TOD+5 + 4OH- -Fe3(OH)4+5 + OH- + OD- + [18O]T- + [18O]H- = Fe3OHOD[18O]T[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + OT- + OH- + OH- = Fe3OHOTOHOH+5 + 4OH- -Fe3(OH)4+5 + OH- + OT- + OH- + OD- = Fe3OHOTOHOD+5 + 4OH- -Fe3(OH)4+5 + OH- + OT- + OH- + [18O]H- = Fe3OHOTOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + OT- + OH- + [18O]D- = Fe3OHOTOH[18O]D+5 + 4OH- -Fe3(OH)4+5 + OH- + OT- + OD- + OH- = Fe3OHOTODOH+5 + 4OH- -Fe3(OH)4+5 + OH- + OT- + OD- + OD- = Fe3OHOTODOD+5 + 4OH- -Fe3(OH)4+5 + OH- + OT- + OD- + [18O]H- = Fe3OHOTOD[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + OT- + OD- + [18O]D- = Fe3OHOTOD[18O]D+5 + 4OH- -Fe3(OH)4+5 + OH- + OT- + [18O]H- + OH- = Fe3OHOT[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + OH- + OT- + [18O]H- + OD- = Fe3OHOT[18O]HOD+5 + 4OH- -Fe3(OH)4+5 + OH- + OT- + [18O]H- + [18O]H- = Fe3OHOT[18O]H[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + OT- + [18O]H- + [18O]D- = Fe3OHOT[18O]H[18O]D+5 + 4OH- -Fe3(OH)4+5 + OH- + OT- + [18O]D- + OH- = Fe3OHOT[18O]DOH+5 + 4OH- -Fe3(OH)4+5 + OH- + OT- + [18O]D- + OD- = Fe3OHOT[18O]DOD+5 + 4OH- -Fe3(OH)4+5 + OH- + OT- + [18O]D- + [18O]H- = Fe3OHOT[18O]D[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + OH- + OH- = Fe3OH[18O]HOHOH+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + OH- + OD- = Fe3OH[18O]HOHOD+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + OH- + OT- = Fe3OH[18O]HOHOT+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + OH- + [18O]H- = Fe3OH[18O]HOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + OH- + [18O]D- = Fe3OH[18O]HOH[18O]D+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + OH- + [18O]T- = Fe3OH[18O]HOH[18O]T+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + OD- + OH- = Fe3OH[18O]HODOH+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + OD- + OD- = Fe3OH[18O]HODOD+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + OD- + OT- = Fe3OH[18O]HODOT+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + OD- + [18O]H- = Fe3OH[18O]HOD[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + OD- + [18O]D- = Fe3OH[18O]HOD[18O]D+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + OD- + [18O]T- = Fe3OH[18O]HOD[18O]T+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + OT- + OH- = Fe3OH[18O]HOTOH+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + OT- + OD- = Fe3OH[18O]HOTOD+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + OT- + [18O]H- = Fe3OH[18O]HOT[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + OT- + [18O]D- = Fe3OH[18O]HOT[18O]D+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + [18O]H- + OH- = Fe3OH[18O]H[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + [18O]H- + OD- = Fe3OH[18O]H[18O]HOD+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + [18O]H- + OT- = Fe3OH[18O]H[18O]HOT+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + [18O]D- + OH- = Fe3OH[18O]H[18O]DOH+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + [18O]D- + OD- = Fe3OH[18O]H[18O]DOD+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + [18O]D- + OT- = Fe3OH[18O]H[18O]DOT+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + [18O]T- + OH- = Fe3OH[18O]H[18O]TOH+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]H- + [18O]T- + OD- = Fe3OH[18O]H[18O]TOD+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]D- + OH- + OH- = Fe3OH[18O]DOHOH+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]D- + OH- + OD- = Fe3OH[18O]DOHOD+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]D- + OH- + OT- = Fe3OH[18O]DOHOT+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]D- + OH- + [18O]H- = Fe3OH[18O]DOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]D- + OH- + [18O]D- = Fe3OH[18O]DOH[18O]D+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]D- + OH- + [18O]T- = Fe3OH[18O]DOH[18O]T+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]D- + OD- + OH- = Fe3OH[18O]DODOH+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]D- + OD- + OT- = Fe3OH[18O]DODOT+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]D- + OD- + [18O]H- = Fe3OH[18O]DOD[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]D- + OT- + OH- = Fe3OH[18O]DOTOH+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]D- + OT- + OD- = Fe3OH[18O]DOTOD+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]D- + OT- + [18O]H- = Fe3OH[18O]DOT[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]D- + [18O]H- + OH- = Fe3OH[18O]D[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]D- + [18O]H- + OD- = Fe3OH[18O]D[18O]HOD+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]D- + [18O]H- + OT- = Fe3OH[18O]D[18O]HOT+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]D- + [18O]D- + OH- = Fe3OH[18O]D[18O]DOH+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]D- + [18O]T- + OH- = Fe3OH[18O]D[18O]TOH+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]T- + OH- + OH- = Fe3OH[18O]TOHOH+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]T- + OH- + OD- = Fe3OH[18O]TOHOD+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]T- + OH- + [18O]H- = Fe3OH[18O]TOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]T- + OH- + [18O]D- = Fe3OH[18O]TOH[18O]D+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]T- + OD- + OH- = Fe3OH[18O]TODOH+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]T- + OD- + OD- = Fe3OH[18O]TODOD+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]T- + OD- + [18O]H- = Fe3OH[18O]TOD[18O]H+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]T- + [18O]H- + OH- = Fe3OH[18O]T[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]T- + [18O]H- + OD- = Fe3OH[18O]T[18O]HOD+5 + 4OH- -Fe3(OH)4+5 + OH- + [18O]T- + [18O]D- + OH- = Fe3OH[18O]T[18O]DOH+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + OH- + OH- = Fe3ODOHOHOH+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + OH- + OD- = Fe3ODOHOHOD+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + OH- + OT- = Fe3ODOHOHOT+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + OH- + [18O]H- = Fe3ODOHOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + OH- + [18O]D- = Fe3ODOHOH[18O]D+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + OH- + [18O]T- = Fe3ODOHOH[18O]T+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + OD- + OH- = Fe3ODOHODOH+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + OD- + OT- = Fe3ODOHODOT+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + OD- + [18O]H- = Fe3ODOHOD[18O]H+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + OD- + [18O]T- = Fe3ODOHOD[18O]T+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + OT- + OH- = Fe3ODOHOTOH+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + OT- + OD- = Fe3ODOHOTOD+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + OT- + [18O]H- = Fe3ODOHOT[18O]H+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + OT- + [18O]D- = Fe3ODOHOT[18O]D+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + [18O]H- + OH- = Fe3ODOH[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + [18O]H- + OD- = Fe3ODOH[18O]HOD+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + [18O]H- + OT- = Fe3ODOH[18O]HOT+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + [18O]H- + [18O]H- = Fe3ODOH[18O]H[18O]H+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + [18O]H- + [18O]D- = Fe3ODOH[18O]H[18O]D+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + [18O]H- + [18O]T- = Fe3ODOH[18O]H[18O]T+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + [18O]D- + OH- = Fe3ODOH[18O]DOH+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + [18O]D- + OT- = Fe3ODOH[18O]DOT+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + [18O]D- + [18O]H- = Fe3ODOH[18O]D[18O]H+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + [18O]T- + OH- = Fe3ODOH[18O]TOH+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + [18O]T- + OD- = Fe3ODOH[18O]TOD+5 + 4OH- -Fe3(OH)4+5 + OD- + OH- + [18O]T- + [18O]H- = Fe3ODOH[18O]T[18O]H+5 + 4OH- -Fe3(OH)4+5 + OD- + OD- + OH- + OH- = Fe3ODODOHOH+5 + 4OH- -Fe3(OH)4+5 + OD- + OD- + OH- + OT- = Fe3ODODOHOT+5 + 4OH- -Fe3(OH)4+5 + OD- + OD- + OH- + [18O]H- = Fe3ODODOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + OD- + OD- + OH- + [18O]T- = Fe3ODODOH[18O]T+5 + 4OH- -Fe3(OH)4+5 + OD- + OD- + OT- + OH- = Fe3ODODOTOH+5 + 4OH- -Fe3(OH)4+5 + OD- + OD- + OT- + [18O]H- = Fe3ODODOT[18O]H+5 + 4OH- -Fe3(OH)4+5 + OD- + OD- + [18O]H- + OH- = Fe3ODOD[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + OD- + OD- + [18O]H- + OT- = Fe3ODOD[18O]HOT+5 + 4OH- -Fe3(OH)4+5 + OD- + OD- + [18O]H- + [18O]H- = Fe3ODOD[18O]H[18O]H+5 + 4OH- -Fe3(OH)4+5 + OD- + OD- + [18O]T- + OH- = Fe3ODOD[18O]TOH+5 + 4OH- -Fe3(OH)4+5 + OD- + OT- + OH- + OH- = Fe3ODOTOHOH+5 + 4OH- -Fe3(OH)4+5 + OD- + OT- + OH- + OD- = Fe3ODOTOHOD+5 + 4OH- -Fe3(OH)4+5 + OD- + OT- + OH- + [18O]H- = Fe3ODOTOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + OD- + OT- + OH- + [18O]D- = Fe3ODOTOH[18O]D+5 + 4OH- -Fe3(OH)4+5 + OD- + OT- + OD- + OH- = Fe3ODOTODOH+5 + 4OH- -Fe3(OH)4+5 + OD- + OT- + OD- + [18O]H- = Fe3ODOTOD[18O]H+5 + 4OH- -Fe3(OH)4+5 + OD- + OT- + [18O]H- + OH- = Fe3ODOT[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + OD- + OT- + [18O]H- + OD- = Fe3ODOT[18O]HOD+5 + 4OH- -Fe3(OH)4+5 + OD- + OT- + [18O]H- + [18O]H- = Fe3ODOT[18O]H[18O]H+5 + 4OH- -Fe3(OH)4+5 + OD- + OT- + [18O]D- + OH- = Fe3ODOT[18O]DOH+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]H- + OH- + OH- = Fe3OD[18O]HOHOH+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]H- + OH- + OD- = Fe3OD[18O]HOHOD+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]H- + OH- + OT- = Fe3OD[18O]HOHOT+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]H- + OH- + [18O]H- = Fe3OD[18O]HOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]H- + OH- + [18O]D- = Fe3OD[18O]HOH[18O]D+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]H- + OH- + [18O]T- = Fe3OD[18O]HOH[18O]T+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]H- + OD- + OH- = Fe3OD[18O]HODOH+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]H- + OD- + OT- = Fe3OD[18O]HODOT+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]H- + OD- + [18O]H- = Fe3OD[18O]HOD[18O]H+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]H- + OT- + OH- = Fe3OD[18O]HOTOH+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]H- + OT- + OD- = Fe3OD[18O]HOTOD+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]H- + OT- + [18O]H- = Fe3OD[18O]HOT[18O]H+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]H- + [18O]H- + OH- = Fe3OD[18O]H[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]H- + [18O]H- + OD- = Fe3OD[18O]H[18O]HOD+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]H- + [18O]H- + OT- = Fe3OD[18O]H[18O]HOT+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]H- + [18O]D- + OH- = Fe3OD[18O]H[18O]DOH+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]H- + [18O]T- + OH- = Fe3OD[18O]H[18O]TOH+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]D- + OH- + OH- = Fe3OD[18O]DOHOH+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]D- + OH- + OT- = Fe3OD[18O]DOHOT+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]D- + OH- + [18O]H- = Fe3OD[18O]DOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]D- + OT- + OH- = Fe3OD[18O]DOTOH+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]D- + [18O]H- + OH- = Fe3OD[18O]D[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]T- + OH- + OH- = Fe3OD[18O]TOHOH+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]T- + OH- + OD- = Fe3OD[18O]TOHOD+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]T- + OH- + [18O]H- = Fe3OD[18O]TOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]T- + OD- + OH- = Fe3OD[18O]TODOH+5 + 4OH- -Fe3(OH)4+5 + OD- + [18O]T- + [18O]H- + OH- = Fe3OD[18O]T[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + OT- + OH- + OH- + OH- = Fe3OTOHOHOH+5 + 4OH- -Fe3(OH)4+5 + OT- + OH- + OH- + OD- = Fe3OTOHOHOD+5 + 4OH- -Fe3(OH)4+5 + OT- + OH- + OH- + [18O]H- = Fe3OTOHOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + OT- + OH- + OH- + [18O]D- = Fe3OTOHOH[18O]D+5 + 4OH- -Fe3(OH)4+5 + OT- + OH- + OD- + OH- = Fe3OTOHODOH+5 + 4OH- -Fe3(OH)4+5 + OT- + OH- + OD- + OD- = Fe3OTOHODOD+5 + 4OH- -Fe3(OH)4+5 + OT- + OH- + OD- + [18O]H- = Fe3OTOHOD[18O]H+5 + 4OH- -Fe3(OH)4+5 + OT- + OH- + OD- + [18O]D- = Fe3OTOHOD[18O]D+5 + 4OH- -Fe3(OH)4+5 + OT- + OH- + [18O]H- + OH- = Fe3OTOH[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + OT- + OH- + [18O]H- + OD- = Fe3OTOH[18O]HOD+5 + 4OH- -Fe3(OH)4+5 + OT- + OH- + [18O]H- + [18O]H- = Fe3OTOH[18O]H[18O]H+5 + 4OH- -Fe3(OH)4+5 + OT- + OH- + [18O]H- + [18O]D- = Fe3OTOH[18O]H[18O]D+5 + 4OH- -Fe3(OH)4+5 + OT- + OH- + [18O]D- + OH- = Fe3OTOH[18O]DOH+5 + 4OH- -Fe3(OH)4+5 + OT- + OH- + [18O]D- + OD- = Fe3OTOH[18O]DOD+5 + 4OH- -Fe3(OH)4+5 + OT- + OH- + [18O]D- + [18O]H- = Fe3OTOH[18O]D[18O]H+5 + 4OH- -Fe3(OH)4+5 + OT- + OD- + OH- + OH- = Fe3OTODOHOH+5 + 4OH- -Fe3(OH)4+5 + OT- + OD- + OH- + OD- = Fe3OTODOHOD+5 + 4OH- -Fe3(OH)4+5 + OT- + OD- + OH- + [18O]H- = Fe3OTODOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + OT- + OD- + OH- + [18O]D- = Fe3OTODOH[18O]D+5 + 4OH- -Fe3(OH)4+5 + OT- + OD- + OD- + OH- = Fe3OTODODOH+5 + 4OH- -Fe3(OH)4+5 + OT- + OD- + OD- + [18O]H- = Fe3OTODOD[18O]H+5 + 4OH- -Fe3(OH)4+5 + OT- + OD- + [18O]H- + OH- = Fe3OTOD[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + OT- + OD- + [18O]H- + OD- = Fe3OTOD[18O]HOD+5 + 4OH- -Fe3(OH)4+5 + OT- + OD- + [18O]H- + [18O]H- = Fe3OTOD[18O]H[18O]H+5 + 4OH- -Fe3(OH)4+5 + OT- + OD- + [18O]D- + OH- = Fe3OTOD[18O]DOH+5 + 4OH- -Fe3(OH)4+5 + OT- + [18O]H- + OH- + OH- = Fe3OT[18O]HOHOH+5 + 4OH- -Fe3(OH)4+5 + OT- + [18O]H- + OH- + OD- = Fe3OT[18O]HOHOD+5 + 4OH- -Fe3(OH)4+5 + OT- + [18O]H- + OH- + [18O]H- = Fe3OT[18O]HOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + OT- + [18O]H- + OH- + [18O]D- = Fe3OT[18O]HOH[18O]D+5 + 4OH- -Fe3(OH)4+5 + OT- + [18O]H- + OD- + OH- = Fe3OT[18O]HODOH+5 + 4OH- -Fe3(OH)4+5 + OT- + [18O]H- + OD- + OD- = Fe3OT[18O]HODOD+5 + 4OH- -Fe3(OH)4+5 + OT- + [18O]H- + OD- + [18O]H- = Fe3OT[18O]HOD[18O]H+5 + 4OH- -Fe3(OH)4+5 + OT- + [18O]H- + [18O]H- + OH- = Fe3OT[18O]H[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + OT- + [18O]H- + [18O]H- + OD- = Fe3OT[18O]H[18O]HOD+5 + 4OH- -Fe3(OH)4+5 + OT- + [18O]H- + [18O]D- + OH- = Fe3OT[18O]H[18O]DOH+5 + 4OH- -Fe3(OH)4+5 + OT- + [18O]D- + OH- + OH- = Fe3OT[18O]DOHOH+5 + 4OH- -Fe3(OH)4+5 + OT- + [18O]D- + OH- + OD- = Fe3OT[18O]DOHOD+5 + 4OH- -Fe3(OH)4+5 + OT- + [18O]D- + OH- + [18O]H- = Fe3OT[18O]DOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + OT- + [18O]D- + OD- + OH- = Fe3OT[18O]DODOH+5 + 4OH- -Fe3(OH)4+5 + OT- + [18O]D- + [18O]H- + OH- = Fe3OT[18O]D[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + OH- + OH- = Fe3[18O]HOHOHOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + OH- + OD- = Fe3[18O]HOHOHOD+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + OH- + OT- = Fe3[18O]HOHOHOT+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + OH- + [18O]H- = Fe3[18O]HOHOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + OH- + [18O]D- = Fe3[18O]HOHOH[18O]D+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + OH- + [18O]T- = Fe3[18O]HOHOH[18O]T+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + OD- + OH- = Fe3[18O]HOHODOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + OD- + OD- = Fe3[18O]HOHODOD+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + OD- + OT- = Fe3[18O]HOHODOT+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + OD- + [18O]H- = Fe3[18O]HOHOD[18O]H+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + OD- + [18O]D- = Fe3[18O]HOHOD[18O]D+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + OD- + [18O]T- = Fe3[18O]HOHOD[18O]T+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + OT- + OH- = Fe3[18O]HOHOTOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + OT- + OD- = Fe3[18O]HOHOTOD+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + OT- + [18O]H- = Fe3[18O]HOHOT[18O]H+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + OT- + [18O]D- = Fe3[18O]HOHOT[18O]D+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + [18O]H- + OH- = Fe3[18O]HOH[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + [18O]H- + OD- = Fe3[18O]HOH[18O]HOD+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + [18O]H- + OT- = Fe3[18O]HOH[18O]HOT+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + [18O]D- + OH- = Fe3[18O]HOH[18O]DOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + [18O]D- + OD- = Fe3[18O]HOH[18O]DOD+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + [18O]D- + OT- = Fe3[18O]HOH[18O]DOT+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + [18O]T- + OH- = Fe3[18O]HOH[18O]TOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OH- + [18O]T- + OD- = Fe3[18O]HOH[18O]TOD+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OD- + OH- + OH- = Fe3[18O]HODOHOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OD- + OH- + OD- = Fe3[18O]HODOHOD+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OD- + OH- + OT- = Fe3[18O]HODOHOT+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OD- + OH- + [18O]H- = Fe3[18O]HODOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OD- + OH- + [18O]D- = Fe3[18O]HODOH[18O]D+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OD- + OH- + [18O]T- = Fe3[18O]HODOH[18O]T+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OD- + OD- + OH- = Fe3[18O]HODODOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OD- + OD- + OT- = Fe3[18O]HODODOT+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OD- + OD- + [18O]H- = Fe3[18O]HODOD[18O]H+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OD- + OT- + OH- = Fe3[18O]HODOTOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OD- + OT- + OD- = Fe3[18O]HODOTOD+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OD- + OT- + [18O]H- = Fe3[18O]HODOT[18O]H+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OD- + [18O]H- + OH- = Fe3[18O]HOD[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OD- + [18O]H- + OD- = Fe3[18O]HOD[18O]HOD+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OD- + [18O]H- + OT- = Fe3[18O]HOD[18O]HOT+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OD- + [18O]D- + OH- = Fe3[18O]HOD[18O]DOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OD- + [18O]T- + OH- = Fe3[18O]HOD[18O]TOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OT- + OH- + OH- = Fe3[18O]HOTOHOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OT- + OH- + OD- = Fe3[18O]HOTOHOD+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OT- + OH- + [18O]H- = Fe3[18O]HOTOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OT- + OH- + [18O]D- = Fe3[18O]HOTOH[18O]D+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OT- + OD- + OH- = Fe3[18O]HOTODOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OT- + OD- + OD- = Fe3[18O]HOTODOD+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OT- + OD- + [18O]H- = Fe3[18O]HOTOD[18O]H+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OT- + [18O]H- + OH- = Fe3[18O]HOT[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OT- + [18O]H- + OD- = Fe3[18O]HOT[18O]HOD+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + OT- + [18O]D- + OH- = Fe3[18O]HOT[18O]DOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + [18O]H- + OH- + OH- = Fe3[18O]H[18O]HOHOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + [18O]H- + OH- + OD- = Fe3[18O]H[18O]HOHOD+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + [18O]H- + OH- + OT- = Fe3[18O]H[18O]HOHOT+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + [18O]H- + OD- + OH- = Fe3[18O]H[18O]HODOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + [18O]H- + OD- + OD- = Fe3[18O]H[18O]HODOD+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + [18O]H- + OD- + OT- = Fe3[18O]H[18O]HODOT+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + [18O]H- + OT- + OH- = Fe3[18O]H[18O]HOTOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + [18O]H- + OT- + OD- = Fe3[18O]H[18O]HOTOD+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + [18O]D- + OH- + OH- = Fe3[18O]H[18O]DOHOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + [18O]D- + OH- + OD- = Fe3[18O]H[18O]DOHOD+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + [18O]D- + OH- + OT- = Fe3[18O]H[18O]DOHOT+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + [18O]D- + OD- + OH- = Fe3[18O]H[18O]DODOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + [18O]D- + OT- + OH- = Fe3[18O]H[18O]DOTOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + [18O]T- + OH- + OH- = Fe3[18O]H[18O]TOHOH+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + [18O]T- + OH- + OD- = Fe3[18O]H[18O]TOHOD+5 + 4OH- -Fe3(OH)4+5 + [18O]H- + [18O]T- + OD- + OH- = Fe3[18O]H[18O]TODOH+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OH- + OH- + OH- = Fe3[18O]DOHOHOH+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OH- + OH- + OD- = Fe3[18O]DOHOHOD+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OH- + OH- + OT- = Fe3[18O]DOHOHOT+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OH- + OH- + [18O]H- = Fe3[18O]DOHOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OH- + OH- + [18O]D- = Fe3[18O]DOHOH[18O]D+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OH- + OH- + [18O]T- = Fe3[18O]DOHOH[18O]T+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OH- + OD- + OH- = Fe3[18O]DOHODOH+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OH- + OD- + OT- = Fe3[18O]DOHODOT+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OH- + OD- + [18O]H- = Fe3[18O]DOHOD[18O]H+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OH- + OT- + OH- = Fe3[18O]DOHOTOH+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OH- + OT- + OD- = Fe3[18O]DOHOTOD+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OH- + OT- + [18O]H- = Fe3[18O]DOHOT[18O]H+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OH- + [18O]H- + OH- = Fe3[18O]DOH[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OH- + [18O]H- + OD- = Fe3[18O]DOH[18O]HOD+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OH- + [18O]H- + OT- = Fe3[18O]DOH[18O]HOT+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OH- + [18O]D- + OH- = Fe3[18O]DOH[18O]DOH+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OH- + [18O]T- + OH- = Fe3[18O]DOH[18O]TOH+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OD- + OH- + OH- = Fe3[18O]DODOHOH+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OD- + OH- + OT- = Fe3[18O]DODOHOT+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OD- + OH- + [18O]H- = Fe3[18O]DODOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OD- + OT- + OH- = Fe3[18O]DODOTOH+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OD- + [18O]H- + OH- = Fe3[18O]DOD[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OT- + OH- + OH- = Fe3[18O]DOTOHOH+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OT- + OH- + OD- = Fe3[18O]DOTOHOD+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OT- + OH- + [18O]H- = Fe3[18O]DOTOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OT- + OD- + OH- = Fe3[18O]DOTODOH+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + OT- + [18O]H- + OH- = Fe3[18O]DOT[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + [18O]H- + OH- + OH- = Fe3[18O]D[18O]HOHOH+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + [18O]H- + OH- + OD- = Fe3[18O]D[18O]HOHOD+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + [18O]H- + OH- + OT- = Fe3[18O]D[18O]HOHOT+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + [18O]H- + OD- + OH- = Fe3[18O]D[18O]HODOH+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + [18O]H- + OT- + OH- = Fe3[18O]D[18O]HOTOH+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + [18O]D- + OH- + OH- = Fe3[18O]D[18O]DOHOH+5 + 4OH- -Fe3(OH)4+5 + [18O]D- + [18O]T- + OH- + OH- = Fe3[18O]D[18O]TOHOH+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + OH- + OH- + OH- = Fe3[18O]TOHOHOH+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + OH- + OH- + OD- = Fe3[18O]TOHOHOD+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + OH- + OH- + [18O]H- = Fe3[18O]TOHOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + OH- + OH- + [18O]D- = Fe3[18O]TOHOH[18O]D+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + OH- + OD- + OH- = Fe3[18O]TOHODOH+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + OH- + OD- + OD- = Fe3[18O]TOHODOD+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + OH- + OD- + [18O]H- = Fe3[18O]TOHOD[18O]H+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + OH- + [18O]H- + OH- = Fe3[18O]TOH[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + OH- + [18O]H- + OD- = Fe3[18O]TOH[18O]HOD+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + OH- + [18O]D- + OH- = Fe3[18O]TOH[18O]DOH+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + OD- + OH- + OH- = Fe3[18O]TODOHOH+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + OD- + OH- + OD- = Fe3[18O]TODOHOD+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + OD- + OH- + [18O]H- = Fe3[18O]TODOH[18O]H+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + OD- + OD- + OH- = Fe3[18O]TODODOH+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + OD- + [18O]H- + OH- = Fe3[18O]TOD[18O]HOH+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + [18O]H- + OH- + OH- = Fe3[18O]T[18O]HOHOH+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + [18O]H- + OH- + OD- = Fe3[18O]T[18O]HOHOD+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + [18O]H- + OD- + OH- = Fe3[18O]T[18O]HODOH+5 + 4OH- -Fe3(OH)4+5 + [18O]T- + [18O]D- + OH- + OH- = Fe3[18O]T[18O]DOHOH+5 + 4OH- +Fe3(OH)4+5 + OH- + OH- + OH- + OD- = Fe3OHOHOHOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + OH- + OT- = Fe3OHOHOHOT+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + OH- + [18O]H- = Fe3OHOHOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + OH- + [18O]D- = Fe3OHOHOH[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + OH- + [18O]T- = Fe3OHOHOH[18O]T+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + OD- + OH- = Fe3OHOHODOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + OD- + OD- = Fe3OHOHODOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + OD- + OT- = Fe3OHOHODOT+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + OD- + [18O]H- = Fe3OHOHOD[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + OD- + [18O]D- = Fe3OHOHOD[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + OD- + [18O]T- = Fe3OHOHOD[18O]T+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + OT- + OH- = Fe3OHOHOTOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + OT- + OD- = Fe3OHOHOTOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + OT- + [18O]H- = Fe3OHOHOT[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + OT- + [18O]D- = Fe3OHOHOT[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + [18O]H- + OH- = Fe3OHOH[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + [18O]H- + OD- = Fe3OHOH[18O]HOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + [18O]H- + OT- = Fe3OHOH[18O]HOT+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + [18O]H- + [18O]H- = Fe3OHOH[18O]H[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + [18O]H- + [18O]D- = Fe3OHOH[18O]H[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + [18O]H- + [18O]T- = Fe3OHOH[18O]H[18O]T+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + [18O]D- + OH- = Fe3OHOH[18O]DOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + [18O]D- + OD- = Fe3OHOH[18O]DOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + [18O]D- + OT- = Fe3OHOH[18O]DOT+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + [18O]D- + [18O]H- = Fe3OHOH[18O]D[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + [18O]D- + [18O]D- = Fe3OHOH[18O]D[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + [18O]D- + [18O]T- = Fe3OHOH[18O]D[18O]T+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + [18O]T- + OH- = Fe3OHOH[18O]TOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + [18O]T- + OD- = Fe3OHOH[18O]TOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + [18O]T- + [18O]H- = Fe3OHOH[18O]T[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + OH- + [18O]T- + [18O]D- = Fe3OHOH[18O]T[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + OH- + OH- = Fe3OHODOHOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + OH- + OD- = Fe3OHODOHOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + OH- + OT- = Fe3OHODOHOT+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + OH- + [18O]H- = Fe3OHODOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + OH- + [18O]D- = Fe3OHODOH[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + OH- + [18O]T- = Fe3OHODOH[18O]T+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + OD- + OH- = Fe3OHODODOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + OD- + OT- = Fe3OHODODOT+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + OD- + [18O]H- = Fe3OHODOD[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + OD- + [18O]T- = Fe3OHODOD[18O]T+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + OT- + OH- = Fe3OHODOTOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + OT- + OD- = Fe3OHODOTOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + OT- + [18O]H- = Fe3OHODOT[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + OT- + [18O]D- = Fe3OHODOT[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + [18O]H- + OH- = Fe3OHOD[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + [18O]H- + OD- = Fe3OHOD[18O]HOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + [18O]H- + OT- = Fe3OHOD[18O]HOT+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + [18O]H- + [18O]H- = Fe3OHOD[18O]H[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + [18O]H- + [18O]D- = Fe3OHOD[18O]H[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + [18O]H- + [18O]T- = Fe3OHOD[18O]H[18O]T+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + [18O]D- + OH- = Fe3OHOD[18O]DOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + [18O]D- + OT- = Fe3OHOD[18O]DOT+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + [18O]D- + [18O]H- = Fe3OHOD[18O]D[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + [18O]T- + OH- = Fe3OHOD[18O]TOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + [18O]T- + OD- = Fe3OHOD[18O]TOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + OD- + [18O]T- + [18O]H- = Fe3OHOD[18O]T[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + OT- + OH- + OH- = Fe3OHOTOHOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + OT- + OH- + OD- = Fe3OHOTOHOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + OT- + OH- + [18O]H- = Fe3OHOTOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + OT- + OH- + [18O]D- = Fe3OHOTOH[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OH- + OT- + OD- + OH- = Fe3OHOTODOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + OT- + OD- + OD- = Fe3OHOTODOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + OT- + OD- + [18O]H- = Fe3OHOTOD[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + OT- + OD- + [18O]D- = Fe3OHOTOD[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OH- + OT- + [18O]H- + OH- = Fe3OHOT[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + OT- + [18O]H- + OD- = Fe3OHOT[18O]HOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + OT- + [18O]H- + [18O]H- = Fe3OHOT[18O]H[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + OT- + [18O]H- + [18O]D- = Fe3OHOT[18O]H[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OH- + OT- + [18O]D- + OH- = Fe3OHOT[18O]DOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + OT- + [18O]D- + OD- = Fe3OHOT[18O]DOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + OT- + [18O]D- + [18O]H- = Fe3OHOT[18O]D[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + OH- + OH- = Fe3OH[18O]HOHOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + OH- + OD- = Fe3OH[18O]HOHOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + OH- + OT- = Fe3OH[18O]HOHOT+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + OH- + [18O]H- = Fe3OH[18O]HOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + OH- + [18O]D- = Fe3OH[18O]HOH[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + OH- + [18O]T- = Fe3OH[18O]HOH[18O]T+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + OD- + OH- = Fe3OH[18O]HODOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + OD- + OD- = Fe3OH[18O]HODOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + OD- + OT- = Fe3OH[18O]HODOT+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + OD- + [18O]H- = Fe3OH[18O]HOD[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + OD- + [18O]D- = Fe3OH[18O]HOD[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + OD- + [18O]T- = Fe3OH[18O]HOD[18O]T+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + OT- + OH- = Fe3OH[18O]HOTOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + OT- + OD- = Fe3OH[18O]HOTOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + OT- + [18O]H- = Fe3OH[18O]HOT[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + OT- + [18O]D- = Fe3OH[18O]HOT[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + [18O]H- + OH- = Fe3OH[18O]H[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + [18O]H- + OD- = Fe3OH[18O]H[18O]HOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + [18O]H- + OT- = Fe3OH[18O]H[18O]HOT+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + [18O]D- + OH- = Fe3OH[18O]H[18O]DOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + [18O]D- + OD- = Fe3OH[18O]H[18O]DOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + [18O]D- + OT- = Fe3OH[18O]H[18O]DOT+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + [18O]T- + OH- = Fe3OH[18O]H[18O]TOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]H- + [18O]T- + OD- = Fe3OH[18O]H[18O]TOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]D- + OH- + OH- = Fe3OH[18O]DOHOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]D- + OH- + OD- = Fe3OH[18O]DOHOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]D- + OH- + OT- = Fe3OH[18O]DOHOT+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]D- + OH- + [18O]H- = Fe3OH[18O]DOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]D- + OH- + [18O]D- = Fe3OH[18O]DOH[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]D- + OH- + [18O]T- = Fe3OH[18O]DOH[18O]T+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]D- + OD- + OH- = Fe3OH[18O]DODOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]D- + OD- + OT- = Fe3OH[18O]DODOT+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]D- + OD- + [18O]H- = Fe3OH[18O]DOD[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]D- + OT- + OH- = Fe3OH[18O]DOTOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]D- + OT- + OD- = Fe3OH[18O]DOTOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]D- + OT- + [18O]H- = Fe3OH[18O]DOT[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]D- + [18O]H- + OH- = Fe3OH[18O]D[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]D- + [18O]H- + OD- = Fe3OH[18O]D[18O]HOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]D- + [18O]H- + OT- = Fe3OH[18O]D[18O]HOT+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]D- + [18O]D- + OH- = Fe3OH[18O]D[18O]DOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]D- + [18O]T- + OH- = Fe3OH[18O]D[18O]TOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]T- + OH- + OH- = Fe3OH[18O]TOHOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]T- + OH- + OD- = Fe3OH[18O]TOHOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]T- + OH- + [18O]H- = Fe3OH[18O]TOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]T- + OH- + [18O]D- = Fe3OH[18O]TOH[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]T- + OD- + OH- = Fe3OH[18O]TODOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]T- + OD- + OD- = Fe3OH[18O]TODOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]T- + OD- + [18O]H- = Fe3OH[18O]TOD[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]T- + [18O]H- + OH- = Fe3OH[18O]T[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]T- + [18O]H- + OD- = Fe3OH[18O]T[18O]HOD+5 + 4 OH- +Fe3(OH)4+5 + OH- + [18O]T- + [18O]D- + OH- = Fe3OH[18O]T[18O]DOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + OH- + OH- = Fe3ODOHOHOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + OH- + OD- = Fe3ODOHOHOD+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + OH- + OT- = Fe3ODOHOHOT+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + OH- + [18O]H- = Fe3ODOHOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + OH- + [18O]D- = Fe3ODOHOH[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + OH- + [18O]T- = Fe3ODOHOH[18O]T+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + OD- + OH- = Fe3ODOHODOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + OD- + OT- = Fe3ODOHODOT+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + OD- + [18O]H- = Fe3ODOHOD[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + OD- + [18O]T- = Fe3ODOHOD[18O]T+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + OT- + OH- = Fe3ODOHOTOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + OT- + OD- = Fe3ODOHOTOD+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + OT- + [18O]H- = Fe3ODOHOT[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + OT- + [18O]D- = Fe3ODOHOT[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + [18O]H- + OH- = Fe3ODOH[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + [18O]H- + OD- = Fe3ODOH[18O]HOD+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + [18O]H- + OT- = Fe3ODOH[18O]HOT+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + [18O]H- + [18O]H- = Fe3ODOH[18O]H[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + [18O]H- + [18O]D- = Fe3ODOH[18O]H[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + [18O]H- + [18O]T- = Fe3ODOH[18O]H[18O]T+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + [18O]D- + OH- = Fe3ODOH[18O]DOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + [18O]D- + OT- = Fe3ODOH[18O]DOT+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + [18O]D- + [18O]H- = Fe3ODOH[18O]D[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + [18O]T- + OH- = Fe3ODOH[18O]TOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + [18O]T- + OD- = Fe3ODOH[18O]TOD+5 + 4 OH- +Fe3(OH)4+5 + OD- + OH- + [18O]T- + [18O]H- = Fe3ODOH[18O]T[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OD- + OD- + OH- + OH- = Fe3ODODOHOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + OD- + OH- + OT- = Fe3ODODOHOT+5 + 4 OH- +Fe3(OH)4+5 + OD- + OD- + OH- + [18O]H- = Fe3ODODOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OD- + OD- + OH- + [18O]T- = Fe3ODODOH[18O]T+5 + 4 OH- +Fe3(OH)4+5 + OD- + OD- + OT- + OH- = Fe3ODODOTOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + OD- + OT- + [18O]H- = Fe3ODODOT[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OD- + OD- + [18O]H- + OH- = Fe3ODOD[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + OD- + [18O]H- + OT- = Fe3ODOD[18O]HOT+5 + 4 OH- +Fe3(OH)4+5 + OD- + OD- + [18O]H- + [18O]H- = Fe3ODOD[18O]H[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OD- + OD- + [18O]T- + OH- = Fe3ODOD[18O]TOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + OT- + OH- + OH- = Fe3ODOTOHOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + OT- + OH- + OD- = Fe3ODOTOHOD+5 + 4 OH- +Fe3(OH)4+5 + OD- + OT- + OH- + [18O]H- = Fe3ODOTOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OD- + OT- + OH- + [18O]D- = Fe3ODOTOH[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OD- + OT- + OD- + OH- = Fe3ODOTODOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + OT- + OD- + [18O]H- = Fe3ODOTOD[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OD- + OT- + [18O]H- + OH- = Fe3ODOT[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + OT- + [18O]H- + OD- = Fe3ODOT[18O]HOD+5 + 4 OH- +Fe3(OH)4+5 + OD- + OT- + [18O]H- + [18O]H- = Fe3ODOT[18O]H[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OD- + OT- + [18O]D- + OH- = Fe3ODOT[18O]DOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]H- + OH- + OH- = Fe3OD[18O]HOHOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]H- + OH- + OD- = Fe3OD[18O]HOHOD+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]H- + OH- + OT- = Fe3OD[18O]HOHOT+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]H- + OH- + [18O]H- = Fe3OD[18O]HOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]H- + OH- + [18O]D- = Fe3OD[18O]HOH[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]H- + OH- + [18O]T- = Fe3OD[18O]HOH[18O]T+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]H- + OD- + OH- = Fe3OD[18O]HODOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]H- + OD- + OT- = Fe3OD[18O]HODOT+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]H- + OD- + [18O]H- = Fe3OD[18O]HOD[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]H- + OT- + OH- = Fe3OD[18O]HOTOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]H- + OT- + OD- = Fe3OD[18O]HOTOD+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]H- + OT- + [18O]H- = Fe3OD[18O]HOT[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]H- + [18O]H- + OH- = Fe3OD[18O]H[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]H- + [18O]H- + OD- = Fe3OD[18O]H[18O]HOD+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]H- + [18O]H- + OT- = Fe3OD[18O]H[18O]HOT+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]H- + [18O]D- + OH- = Fe3OD[18O]H[18O]DOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]H- + [18O]T- + OH- = Fe3OD[18O]H[18O]TOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]D- + OH- + OH- = Fe3OD[18O]DOHOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]D- + OH- + OT- = Fe3OD[18O]DOHOT+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]D- + OH- + [18O]H- = Fe3OD[18O]DOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]D- + OT- + OH- = Fe3OD[18O]DOTOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]D- + [18O]H- + OH- = Fe3OD[18O]D[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]T- + OH- + OH- = Fe3OD[18O]TOHOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]T- + OH- + OD- = Fe3OD[18O]TOHOD+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]T- + OH- + [18O]H- = Fe3OD[18O]TOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]T- + OD- + OH- = Fe3OD[18O]TODOH+5 + 4 OH- +Fe3(OH)4+5 + OD- + [18O]T- + [18O]H- + OH- = Fe3OD[18O]T[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + OT- + OH- + OH- + OH- = Fe3OTOHOHOH+5 + 4 OH- +Fe3(OH)4+5 + OT- + OH- + OH- + OD- = Fe3OTOHOHOD+5 + 4 OH- +Fe3(OH)4+5 + OT- + OH- + OH- + [18O]H- = Fe3OTOHOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OT- + OH- + OH- + [18O]D- = Fe3OTOHOH[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OT- + OH- + OD- + OH- = Fe3OTOHODOH+5 + 4 OH- +Fe3(OH)4+5 + OT- + OH- + OD- + OD- = Fe3OTOHODOD+5 + 4 OH- +Fe3(OH)4+5 + OT- + OH- + OD- + [18O]H- = Fe3OTOHOD[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OT- + OH- + OD- + [18O]D- = Fe3OTOHOD[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OT- + OH- + [18O]H- + OH- = Fe3OTOH[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + OT- + OH- + [18O]H- + OD- = Fe3OTOH[18O]HOD+5 + 4 OH- +Fe3(OH)4+5 + OT- + OH- + [18O]H- + [18O]H- = Fe3OTOH[18O]H[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OT- + OH- + [18O]H- + [18O]D- = Fe3OTOH[18O]H[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OT- + OH- + [18O]D- + OH- = Fe3OTOH[18O]DOH+5 + 4 OH- +Fe3(OH)4+5 + OT- + OH- + [18O]D- + OD- = Fe3OTOH[18O]DOD+5 + 4 OH- +Fe3(OH)4+5 + OT- + OH- + [18O]D- + [18O]H- = Fe3OTOH[18O]D[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OT- + OD- + OH- + OH- = Fe3OTODOHOH+5 + 4 OH- +Fe3(OH)4+5 + OT- + OD- + OH- + OD- = Fe3OTODOHOD+5 + 4 OH- +Fe3(OH)4+5 + OT- + OD- + OH- + [18O]H- = Fe3OTODOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OT- + OD- + OH- + [18O]D- = Fe3OTODOH[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OT- + OD- + OD- + OH- = Fe3OTODODOH+5 + 4 OH- +Fe3(OH)4+5 + OT- + OD- + OD- + [18O]H- = Fe3OTODOD[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OT- + OD- + [18O]H- + OH- = Fe3OTOD[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + OT- + OD- + [18O]H- + OD- = Fe3OTOD[18O]HOD+5 + 4 OH- +Fe3(OH)4+5 + OT- + OD- + [18O]H- + [18O]H- = Fe3OTOD[18O]H[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OT- + OD- + [18O]D- + OH- = Fe3OTOD[18O]DOH+5 + 4 OH- +Fe3(OH)4+5 + OT- + [18O]H- + OH- + OH- = Fe3OT[18O]HOHOH+5 + 4 OH- +Fe3(OH)4+5 + OT- + [18O]H- + OH- + OD- = Fe3OT[18O]HOHOD+5 + 4 OH- +Fe3(OH)4+5 + OT- + [18O]H- + OH- + [18O]H- = Fe3OT[18O]HOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OT- + [18O]H- + OH- + [18O]D- = Fe3OT[18O]HOH[18O]D+5 + 4 OH- +Fe3(OH)4+5 + OT- + [18O]H- + OD- + OH- = Fe3OT[18O]HODOH+5 + 4 OH- +Fe3(OH)4+5 + OT- + [18O]H- + OD- + OD- = Fe3OT[18O]HODOD+5 + 4 OH- +Fe3(OH)4+5 + OT- + [18O]H- + OD- + [18O]H- = Fe3OT[18O]HOD[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OT- + [18O]H- + [18O]H- + OH- = Fe3OT[18O]H[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + OT- + [18O]H- + [18O]H- + OD- = Fe3OT[18O]H[18O]HOD+5 + 4 OH- +Fe3(OH)4+5 + OT- + [18O]H- + [18O]D- + OH- = Fe3OT[18O]H[18O]DOH+5 + 4 OH- +Fe3(OH)4+5 + OT- + [18O]D- + OH- + OH- = Fe3OT[18O]DOHOH+5 + 4 OH- +Fe3(OH)4+5 + OT- + [18O]D- + OH- + OD- = Fe3OT[18O]DOHOD+5 + 4 OH- +Fe3(OH)4+5 + OT- + [18O]D- + OH- + [18O]H- = Fe3OT[18O]DOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + OT- + [18O]D- + OD- + OH- = Fe3OT[18O]DODOH+5 + 4 OH- +Fe3(OH)4+5 + OT- + [18O]D- + [18O]H- + OH- = Fe3OT[18O]D[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + OH- + OH- = Fe3[18O]HOHOHOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + OH- + OD- = Fe3[18O]HOHOHOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + OH- + OT- = Fe3[18O]HOHOHOT+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + OH- + [18O]H- = Fe3[18O]HOHOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + OH- + [18O]D- = Fe3[18O]HOHOH[18O]D+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + OH- + [18O]T- = Fe3[18O]HOHOH[18O]T+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + OD- + OH- = Fe3[18O]HOHODOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + OD- + OD- = Fe3[18O]HOHODOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + OD- + OT- = Fe3[18O]HOHODOT+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + OD- + [18O]H- = Fe3[18O]HOHOD[18O]H+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + OD- + [18O]D- = Fe3[18O]HOHOD[18O]D+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + OD- + [18O]T- = Fe3[18O]HOHOD[18O]T+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + OT- + OH- = Fe3[18O]HOHOTOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + OT- + OD- = Fe3[18O]HOHOTOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + OT- + [18O]H- = Fe3[18O]HOHOT[18O]H+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + OT- + [18O]D- = Fe3[18O]HOHOT[18O]D+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + [18O]H- + OH- = Fe3[18O]HOH[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + [18O]H- + OD- = Fe3[18O]HOH[18O]HOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + [18O]H- + OT- = Fe3[18O]HOH[18O]HOT+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + [18O]D- + OH- = Fe3[18O]HOH[18O]DOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + [18O]D- + OD- = Fe3[18O]HOH[18O]DOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + [18O]D- + OT- = Fe3[18O]HOH[18O]DOT+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + [18O]T- + OH- = Fe3[18O]HOH[18O]TOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OH- + [18O]T- + OD- = Fe3[18O]HOH[18O]TOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OD- + OH- + OH- = Fe3[18O]HODOHOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OD- + OH- + OD- = Fe3[18O]HODOHOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OD- + OH- + OT- = Fe3[18O]HODOHOT+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OD- + OH- + [18O]H- = Fe3[18O]HODOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OD- + OH- + [18O]D- = Fe3[18O]HODOH[18O]D+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OD- + OH- + [18O]T- = Fe3[18O]HODOH[18O]T+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OD- + OD- + OH- = Fe3[18O]HODODOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OD- + OD- + OT- = Fe3[18O]HODODOT+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OD- + OD- + [18O]H- = Fe3[18O]HODOD[18O]H+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OD- + OT- + OH- = Fe3[18O]HODOTOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OD- + OT- + OD- = Fe3[18O]HODOTOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OD- + OT- + [18O]H- = Fe3[18O]HODOT[18O]H+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OD- + [18O]H- + OH- = Fe3[18O]HOD[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OD- + [18O]H- + OD- = Fe3[18O]HOD[18O]HOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OD- + [18O]H- + OT- = Fe3[18O]HOD[18O]HOT+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OD- + [18O]D- + OH- = Fe3[18O]HOD[18O]DOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OD- + [18O]T- + OH- = Fe3[18O]HOD[18O]TOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OT- + OH- + OH- = Fe3[18O]HOTOHOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OT- + OH- + OD- = Fe3[18O]HOTOHOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OT- + OH- + [18O]H- = Fe3[18O]HOTOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OT- + OH- + [18O]D- = Fe3[18O]HOTOH[18O]D+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OT- + OD- + OH- = Fe3[18O]HOTODOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OT- + OD- + OD- = Fe3[18O]HOTODOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OT- + OD- + [18O]H- = Fe3[18O]HOTOD[18O]H+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OT- + [18O]H- + OH- = Fe3[18O]HOT[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OT- + [18O]H- + OD- = Fe3[18O]HOT[18O]HOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + OT- + [18O]D- + OH- = Fe3[18O]HOT[18O]DOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + [18O]H- + OH- + OH- = Fe3[18O]H[18O]HOHOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + [18O]H- + OH- + OD- = Fe3[18O]H[18O]HOHOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + [18O]H- + OH- + OT- = Fe3[18O]H[18O]HOHOT+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + [18O]H- + OD- + OH- = Fe3[18O]H[18O]HODOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + [18O]H- + OD- + OD- = Fe3[18O]H[18O]HODOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + [18O]H- + OD- + OT- = Fe3[18O]H[18O]HODOT+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + [18O]H- + OT- + OH- = Fe3[18O]H[18O]HOTOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + [18O]H- + OT- + OD- = Fe3[18O]H[18O]HOTOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + [18O]D- + OH- + OH- = Fe3[18O]H[18O]DOHOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + [18O]D- + OH- + OD- = Fe3[18O]H[18O]DOHOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + [18O]D- + OH- + OT- = Fe3[18O]H[18O]DOHOT+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + [18O]D- + OD- + OH- = Fe3[18O]H[18O]DODOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + [18O]D- + OT- + OH- = Fe3[18O]H[18O]DOTOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + [18O]T- + OH- + OH- = Fe3[18O]H[18O]TOHOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + [18O]T- + OH- + OD- = Fe3[18O]H[18O]TOHOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]H- + [18O]T- + OD- + OH- = Fe3[18O]H[18O]TODOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OH- + OH- + OH- = Fe3[18O]DOHOHOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OH- + OH- + OD- = Fe3[18O]DOHOHOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OH- + OH- + OT- = Fe3[18O]DOHOHOT+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OH- + OH- + [18O]H- = Fe3[18O]DOHOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OH- + OH- + [18O]D- = Fe3[18O]DOHOH[18O]D+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OH- + OH- + [18O]T- = Fe3[18O]DOHOH[18O]T+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OH- + OD- + OH- = Fe3[18O]DOHODOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OH- + OD- + OT- = Fe3[18O]DOHODOT+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OH- + OD- + [18O]H- = Fe3[18O]DOHOD[18O]H+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OH- + OT- + OH- = Fe3[18O]DOHOTOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OH- + OT- + OD- = Fe3[18O]DOHOTOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OH- + OT- + [18O]H- = Fe3[18O]DOHOT[18O]H+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OH- + [18O]H- + OH- = Fe3[18O]DOH[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OH- + [18O]H- + OD- = Fe3[18O]DOH[18O]HOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OH- + [18O]H- + OT- = Fe3[18O]DOH[18O]HOT+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OH- + [18O]D- + OH- = Fe3[18O]DOH[18O]DOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OH- + [18O]T- + OH- = Fe3[18O]DOH[18O]TOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OD- + OH- + OH- = Fe3[18O]DODOHOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OD- + OH- + OT- = Fe3[18O]DODOHOT+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OD- + OH- + [18O]H- = Fe3[18O]DODOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OD- + OT- + OH- = Fe3[18O]DODOTOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OD- + [18O]H- + OH- = Fe3[18O]DOD[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OT- + OH- + OH- = Fe3[18O]DOTOHOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OT- + OH- + OD- = Fe3[18O]DOTOHOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OT- + OH- + [18O]H- = Fe3[18O]DOTOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OT- + OD- + OH- = Fe3[18O]DOTODOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + OT- + [18O]H- + OH- = Fe3[18O]DOT[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + [18O]H- + OH- + OH- = Fe3[18O]D[18O]HOHOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + [18O]H- + OH- + OD- = Fe3[18O]D[18O]HOHOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + [18O]H- + OH- + OT- = Fe3[18O]D[18O]HOHOT+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + [18O]H- + OD- + OH- = Fe3[18O]D[18O]HODOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + [18O]H- + OT- + OH- = Fe3[18O]D[18O]HOTOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + [18O]D- + OH- + OH- = Fe3[18O]D[18O]DOHOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]D- + [18O]T- + OH- + OH- = Fe3[18O]D[18O]TOHOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + OH- + OH- + OH- = Fe3[18O]TOHOHOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + OH- + OH- + OD- = Fe3[18O]TOHOHOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + OH- + OH- + [18O]H- = Fe3[18O]TOHOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + OH- + OH- + [18O]D- = Fe3[18O]TOHOH[18O]D+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + OH- + OD- + OH- = Fe3[18O]TOHODOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + OH- + OD- + OD- = Fe3[18O]TOHODOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + OH- + OD- + [18O]H- = Fe3[18O]TOHOD[18O]H+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + OH- + [18O]H- + OH- = Fe3[18O]TOH[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + OH- + [18O]H- + OD- = Fe3[18O]TOH[18O]HOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + OH- + [18O]D- + OH- = Fe3[18O]TOH[18O]DOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + OD- + OH- + OH- = Fe3[18O]TODOHOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + OD- + OH- + OD- = Fe3[18O]TODOHOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + OD- + OH- + [18O]H- = Fe3[18O]TODOH[18O]H+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + OD- + OD- + OH- = Fe3[18O]TODODOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + OD- + [18O]H- + OH- = Fe3[18O]TOD[18O]HOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + [18O]H- + OH- + OH- = Fe3[18O]T[18O]HOHOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + [18O]H- + OH- + OD- = Fe3[18O]T[18O]HOHOD+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + [18O]H- + OD- + OH- = Fe3[18O]T[18O]HODOH+5 + 4 OH- +Fe3(OH)4+5 + [18O]T- + [18O]D- + OH- + OH- = Fe3[18O]T[18O]DOHOH+5 + 4 OH- # # Added FeSO4+ reactions 16Dec09 # @@ -6210,9 +6214,9 @@ FeHSO4+2 + T[34S]O4- = FeT[34S]O4+2 + HSO4- # Added Fe(SO4)2- reactions 16Dec09 # Revised 17Dec09 # -Fe(SO4)2- + SO4-2 + [34S]O4-2 = FeSO4[34S]O4- + 2SO4-2 -Fe(SO4)2- + [34S]O4-2 + SO4-2 = Fe[34S]O4SO4- + 2SO4-2 -Fe(SO4)2- + [34S]O4-2 + [34S]O4-2 = Fe[34S]O4[34S]O4- + 2SO4-2 +Fe(SO4)2- + SO4-2 + [34S]O4-2 = FeSO4[34S]O4- + 2 SO4-2 +Fe(SO4)2- + [34S]O4-2 + SO4-2 = Fe[34S]O4SO4- + 2 SO4-2 +Fe(SO4)2- + [34S]O4-2 + [34S]O4-2 = Fe[34S]O4[34S]O4- + 2 SO4-2 # # Missing FeHPO4+ reactions # @@ -6231,524 +6235,524 @@ AlOH+2 + [18O]T- = Al[18O]T+2 + OH- # Added Al(OH)2+ reactions 16Dec09 # Revised 17Dec09, limited the number of species # -Al(OH)2+ + OH- + OD- = AlOHOD+ + 2OH- -Al(OH)2+ + OH- + OT- = AlOHOT+ + 2OH- -Al(OH)2+ + OH- + [18O]H- = AlOH[18O]H+ + 2OH- -Al(OH)2+ + OH- + [18O]D- = AlOH[18O]D+ + 2OH- -Al(OH)2+ + OH- + [18O]T- = AlOH[18O]T+ + 2OH- -Al(OH)2+ + OD- + OH- = AlODOH+ + 2OH- -Al(OH)2+ + OD- + OD- = AlODOD+ + 2OH- -Al(OH)2+ + OD- + OT- = AlODOT+ + 2OH- -Al(OH)2+ + OD- + [18O]H- = AlOD[18O]H+ + 2OH- -Al(OH)2+ + OD- + [18O]D- = AlOD[18O]D+ + 2OH- -Al(OH)2+ + OD- + [18O]T- = AlOD[18O]T+ + 2OH- -Al(OH)2+ + OT- + OH- = AlOTOH+ + 2OH- -Al(OH)2+ + OT- + OD- = AlOTOD+ + 2OH- -Al(OH)2+ + OT- + [18O]H- = AlOT[18O]H+ + 2OH- -Al(OH)2+ + OT- + [18O]D- = AlOT[18O]D+ + 2OH- -Al(OH)2+ + [18O]H- + OH- = Al[18O]HOH+ + 2OH- -Al(OH)2+ + [18O]H- + OD- = Al[18O]HOD+ + 2OH- -Al(OH)2+ + [18O]H- + OT- = Al[18O]HOT+ + 2OH- -Al(OH)2+ + [18O]H- + [18O]H- = Al[18O]H[18O]H+ + 2OH- -Al(OH)2+ + [18O]H- + [18O]D- = Al[18O]H[18O]D+ + 2OH- -Al(OH)2+ + [18O]H- + [18O]T- = Al[18O]H[18O]T+ + 2OH- -Al(OH)2+ + [18O]D- + OH- = Al[18O]DOH+ + 2OH- -Al(OH)2+ + [18O]D- + OD- = Al[18O]DOD+ + 2OH- -Al(OH)2+ + [18O]D- + OT- = Al[18O]DOT+ + 2OH- -Al(OH)2+ + [18O]D- + [18O]H- = Al[18O]D[18O]H+ + 2OH- -Al(OH)2+ + [18O]D- + [18O]D- = Al[18O]D[18O]D+ + 2OH- -Al(OH)2+ + [18O]D- + [18O]T- = Al[18O]D[18O]T+ + 2OH- -Al(OH)2+ + [18O]T- + OH- = Al[18O]TOH+ + 2OH- -Al(OH)2+ + [18O]T- + OD- = Al[18O]TOD+ + 2OH- -Al(OH)2+ + [18O]T- + [18O]H- = Al[18O]T[18O]H+ + 2OH- -Al(OH)2+ + [18O]T- + [18O]D- = Al[18O]T[18O]D+ + 2OH- +Al(OH)2+ + OH- + OD- = AlOHOD+ + 2 OH- +Al(OH)2+ + OH- + OT- = AlOHOT+ + 2 OH- +Al(OH)2+ + OH- + [18O]H- = AlOH[18O]H+ + 2 OH- +Al(OH)2+ + OH- + [18O]D- = AlOH[18O]D+ + 2 OH- +Al(OH)2+ + OH- + [18O]T- = AlOH[18O]T+ + 2 OH- +Al(OH)2+ + OD- + OH- = AlODOH+ + 2 OH- +Al(OH)2+ + OD- + OD- = AlODOD+ + 2 OH- +Al(OH)2+ + OD- + OT- = AlODOT+ + 2 OH- +Al(OH)2+ + OD- + [18O]H- = AlOD[18O]H+ + 2 OH- +Al(OH)2+ + OD- + [18O]D- = AlOD[18O]D+ + 2 OH- +Al(OH)2+ + OD- + [18O]T- = AlOD[18O]T+ + 2 OH- +Al(OH)2+ + OT- + OH- = AlOTOH+ + 2 OH- +Al(OH)2+ + OT- + OD- = AlOTOD+ + 2 OH- +Al(OH)2+ + OT- + [18O]H- = AlOT[18O]H+ + 2 OH- +Al(OH)2+ + OT- + [18O]D- = AlOT[18O]D+ + 2 OH- +Al(OH)2+ + [18O]H- + OH- = Al[18O]HOH+ + 2 OH- +Al(OH)2+ + [18O]H- + OD- = Al[18O]HOD+ + 2 OH- +Al(OH)2+ + [18O]H- + OT- = Al[18O]HOT+ + 2 OH- +Al(OH)2+ + [18O]H- + [18O]H- = Al[18O]H[18O]H+ + 2 OH- +Al(OH)2+ + [18O]H- + [18O]D- = Al[18O]H[18O]D+ + 2 OH- +Al(OH)2+ + [18O]H- + [18O]T- = Al[18O]H[18O]T+ + 2 OH- +Al(OH)2+ + [18O]D- + OH- = Al[18O]DOH+ + 2 OH- +Al(OH)2+ + [18O]D- + OD- = Al[18O]DOD+ + 2 OH- +Al(OH)2+ + [18O]D- + OT- = Al[18O]DOT+ + 2 OH- +Al(OH)2+ + [18O]D- + [18O]H- = Al[18O]D[18O]H+ + 2 OH- +Al(OH)2+ + [18O]D- + [18O]D- = Al[18O]D[18O]D+ + 2 OH- +Al(OH)2+ + [18O]D- + [18O]T- = Al[18O]D[18O]T+ + 2 OH- +Al(OH)2+ + [18O]T- + OH- = Al[18O]TOH+ + 2 OH- +Al(OH)2+ + [18O]T- + OD- = Al[18O]TOD+ + 2 OH- +Al(OH)2+ + [18O]T- + [18O]H- = Al[18O]T[18O]H+ + 2 OH- +Al(OH)2+ + [18O]T- + [18O]D- = Al[18O]T[18O]D+ + 2 OH- # # Added Al(OH)3 reactions 16Dec09 # Revised 17Dec09, limited the number of species # -Al(OH)3 + OH- + OH- + OD- = AlOHOHOD + 3OH- -Al(OH)3 + OH- + OH- + OT- = AlOHOHOT + 3OH- -Al(OH)3 + OH- + OH- + [18O]H- = AlOHOH[18O]H + 3OH- -Al(OH)3 + OH- + OH- + [18O]D- = AlOHOH[18O]D + 3OH- -Al(OH)3 + OH- + OH- + [18O]T- = AlOHOH[18O]T + 3OH- -Al(OH)3 + OH- + OD- + OH- = AlOHODOH + 3OH- -Al(OH)3 + OH- + OD- + OD- = AlOHODOD + 3OH- -Al(OH)3 + OH- + OD- + OT- = AlOHODOT + 3OH- -Al(OH)3 + OH- + OD- + [18O]H- = AlOHOD[18O]H + 3OH- -Al(OH)3 + OH- + OD- + [18O]D- = AlOHOD[18O]D + 3OH- -Al(OH)3 + OH- + OD- + [18O]T- = AlOHOD[18O]T + 3OH- -Al(OH)3 + OH- + OT- + OH- = AlOHOTOH + 3OH- -Al(OH)3 + OH- + OT- + OD- = AlOHOTOD + 3OH- -Al(OH)3 + OH- + OT- + [18O]H- = AlOHOT[18O]H + 3OH- -Al(OH)3 + OH- + OT- + [18O]D- = AlOHOT[18O]D + 3OH- -Al(OH)3 + OH- + [18O]H- + OH- = AlOH[18O]HOH + 3OH- -Al(OH)3 + OH- + [18O]H- + OD- = AlOH[18O]HOD + 3OH- -Al(OH)3 + OH- + [18O]H- + OT- = AlOH[18O]HOT + 3OH- -Al(OH)3 + OH- + [18O]H- + [18O]H- = AlOH[18O]H[18O]H + 3OH- -Al(OH)3 + OH- + [18O]H- + [18O]D- = AlOH[18O]H[18O]D + 3OH- -Al(OH)3 + OH- + [18O]H- + [18O]T- = AlOH[18O]H[18O]T + 3OH- -Al(OH)3 + OH- + [18O]D- + OH- = AlOH[18O]DOH + 3OH- -Al(OH)3 + OH- + [18O]D- + OD- = AlOH[18O]DOD + 3OH- -Al(OH)3 + OH- + [18O]D- + OT- = AlOH[18O]DOT + 3OH- -Al(OH)3 + OH- + [18O]D- + [18O]H- = AlOH[18O]D[18O]H + 3OH- -Al(OH)3 + OH- + [18O]D- + [18O]D- = AlOH[18O]D[18O]D + 3OH- -Al(OH)3 + OH- + [18O]D- + [18O]T- = AlOH[18O]D[18O]T + 3OH- -Al(OH)3 + OH- + [18O]T- + OH- = AlOH[18O]TOH + 3OH- -Al(OH)3 + OH- + [18O]T- + OD- = AlOH[18O]TOD + 3OH- -Al(OH)3 + OH- + [18O]T- + [18O]H- = AlOH[18O]T[18O]H + 3OH- -Al(OH)3 + OH- + [18O]T- + [18O]D- = AlOH[18O]T[18O]D + 3OH- -Al(OH)3 + OD- + OH- + OH- = AlODOHOH + 3OH- -Al(OH)3 + OD- + OH- + OD- = AlODOHOD + 3OH- -Al(OH)3 + OD- + OH- + OT- = AlODOHOT + 3OH- -Al(OH)3 + OD- + OH- + [18O]H- = AlODOH[18O]H + 3OH- -Al(OH)3 + OD- + OH- + [18O]D- = AlODOH[18O]D + 3OH- -Al(OH)3 + OD- + OH- + [18O]T- = AlODOH[18O]T + 3OH- -Al(OH)3 + OD- + OD- + OH- = AlODODOH + 3OH- -Al(OH)3 + OD- + OD- + OT- = AlODODOT + 3OH- -Al(OH)3 + OD- + OD- + [18O]H- = AlODOD[18O]H + 3OH- -Al(OH)3 + OD- + OD- + [18O]T- = AlODOD[18O]T + 3OH- -Al(OH)3 + OD- + OT- + OH- = AlODOTOH + 3OH- -Al(OH)3 + OD- + OT- + OD- = AlODOTOD + 3OH- -Al(OH)3 + OD- + OT- + [18O]H- = AlODOT[18O]H + 3OH- -Al(OH)3 + OD- + OT- + [18O]D- = AlODOT[18O]D + 3OH- -Al(OH)3 + OD- + [18O]H- + OH- = AlOD[18O]HOH + 3OH- -Al(OH)3 + OD- + [18O]H- + OD- = AlOD[18O]HOD + 3OH- -Al(OH)3 + OD- + [18O]H- + OT- = AlOD[18O]HOT + 3OH- -Al(OH)3 + OD- + [18O]H- + [18O]H- = AlOD[18O]H[18O]H + 3OH- -Al(OH)3 + OD- + [18O]H- + [18O]D- = AlOD[18O]H[18O]D + 3OH- -Al(OH)3 + OD- + [18O]H- + [18O]T- = AlOD[18O]H[18O]T + 3OH- -Al(OH)3 + OD- + [18O]D- + OH- = AlOD[18O]DOH + 3OH- -Al(OH)3 + OD- + [18O]D- + OT- = AlOD[18O]DOT + 3OH- -Al(OH)3 + OD- + [18O]D- + [18O]H- = AlOD[18O]D[18O]H + 3OH- -Al(OH)3 + OD- + [18O]T- + OH- = AlOD[18O]TOH + 3OH- -Al(OH)3 + OD- + [18O]T- + OD- = AlOD[18O]TOD + 3OH- -Al(OH)3 + OD- + [18O]T- + [18O]H- = AlOD[18O]T[18O]H + 3OH- -Al(OH)3 + OT- + OH- + OH- = AlOTOHOH + 3OH- -Al(OH)3 + OT- + OH- + OD- = AlOTOHOD + 3OH- -Al(OH)3 + OT- + OH- + [18O]H- = AlOTOH[18O]H + 3OH- -Al(OH)3 + OT- + OH- + [18O]D- = AlOTOH[18O]D + 3OH- -Al(OH)3 + OT- + OD- + OH- = AlOTODOH + 3OH- -Al(OH)3 + OT- + OD- + OD- = AlOTODOD + 3OH- -Al(OH)3 + OT- + OD- + [18O]H- = AlOTOD[18O]H + 3OH- -Al(OH)3 + OT- + OD- + [18O]D- = AlOTOD[18O]D + 3OH- -Al(OH)3 + OT- + [18O]H- + OH- = AlOT[18O]HOH + 3OH- -Al(OH)3 + OT- + [18O]H- + OD- = AlOT[18O]HOD + 3OH- -Al(OH)3 + OT- + [18O]H- + [18O]H- = AlOT[18O]H[18O]H + 3OH- -Al(OH)3 + OT- + [18O]H- + [18O]D- = AlOT[18O]H[18O]D + 3OH- -Al(OH)3 + OT- + [18O]D- + OH- = AlOT[18O]DOH + 3OH- -Al(OH)3 + OT- + [18O]D- + OD- = AlOT[18O]DOD + 3OH- -Al(OH)3 + OT- + [18O]D- + [18O]H- = AlOT[18O]D[18O]H + 3OH- -Al(OH)3 + [18O]H- + OH- + OH- = Al[18O]HOHOH + 3OH- -Al(OH)3 + [18O]H- + OH- + OD- = Al[18O]HOHOD + 3OH- -Al(OH)3 + [18O]H- + OH- + OT- = Al[18O]HOHOT + 3OH- -Al(OH)3 + [18O]H- + OH- + [18O]H- = Al[18O]HOH[18O]H + 3OH- -Al(OH)3 + [18O]H- + OH- + [18O]D- = Al[18O]HOH[18O]D + 3OH- -Al(OH)3 + [18O]H- + OH- + [18O]T- = Al[18O]HOH[18O]T + 3OH- -Al(OH)3 + [18O]H- + OD- + OH- = Al[18O]HODOH + 3OH- -Al(OH)3 + [18O]H- + OD- + OD- = Al[18O]HODOD + 3OH- -Al(OH)3 + [18O]H- + OD- + OT- = Al[18O]HODOT + 3OH- -Al(OH)3 + [18O]H- + OD- + [18O]H- = Al[18O]HOD[18O]H + 3OH- -Al(OH)3 + [18O]H- + OD- + [18O]D- = Al[18O]HOD[18O]D + 3OH- -Al(OH)3 + [18O]H- + OD- + [18O]T- = Al[18O]HOD[18O]T + 3OH- -Al(OH)3 + [18O]H- + OT- + OH- = Al[18O]HOTOH + 3OH- -Al(OH)3 + [18O]H- + OT- + OD- = Al[18O]HOTOD + 3OH- -Al(OH)3 + [18O]H- + OT- + [18O]H- = Al[18O]HOT[18O]H + 3OH- -Al(OH)3 + [18O]H- + OT- + [18O]D- = Al[18O]HOT[18O]D + 3OH- -Al(OH)3 + [18O]H- + [18O]H- + OH- = Al[18O]H[18O]HOH + 3OH- -Al(OH)3 + [18O]H- + [18O]H- + OD- = Al[18O]H[18O]HOD + 3OH- -Al(OH)3 + [18O]H- + [18O]H- + OT- = Al[18O]H[18O]HOT + 3OH- -Al(OH)3 + [18O]H- + [18O]D- + OH- = Al[18O]H[18O]DOH + 3OH- -Al(OH)3 + [18O]H- + [18O]D- + OD- = Al[18O]H[18O]DOD + 3OH- -Al(OH)3 + [18O]H- + [18O]D- + OT- = Al[18O]H[18O]DOT + 3OH- -Al(OH)3 + [18O]H- + [18O]T- + OH- = Al[18O]H[18O]TOH + 3OH- -Al(OH)3 + [18O]H- + [18O]T- + OD- = Al[18O]H[18O]TOD + 3OH- -Al(OH)3 + [18O]D- + OH- + OH- = Al[18O]DOHOH + 3OH- -Al(OH)3 + [18O]D- + OH- + OD- = Al[18O]DOHOD + 3OH- -Al(OH)3 + [18O]D- + OH- + OT- = Al[18O]DOHOT + 3OH- -Al(OH)3 + [18O]D- + OH- + [18O]H- = Al[18O]DOH[18O]H + 3OH- -Al(OH)3 + [18O]D- + OH- + [18O]D- = Al[18O]DOH[18O]D + 3OH- -Al(OH)3 + [18O]D- + OH- + [18O]T- = Al[18O]DOH[18O]T + 3OH- -Al(OH)3 + [18O]D- + OD- + OH- = Al[18O]DODOH + 3OH- -Al(OH)3 + [18O]D- + OD- + OT- = Al[18O]DODOT + 3OH- -Al(OH)3 + [18O]D- + OD- + [18O]H- = Al[18O]DOD[18O]H + 3OH- -Al(OH)3 + [18O]D- + OT- + OH- = Al[18O]DOTOH + 3OH- -Al(OH)3 + [18O]D- + OT- + OD- = Al[18O]DOTOD + 3OH- -Al(OH)3 + [18O]D- + OT- + [18O]H- = Al[18O]DOT[18O]H + 3OH- -Al(OH)3 + [18O]D- + [18O]H- + OH- = Al[18O]D[18O]HOH + 3OH- -Al(OH)3 + [18O]D- + [18O]H- + OD- = Al[18O]D[18O]HOD + 3OH- -Al(OH)3 + [18O]D- + [18O]H- + OT- = Al[18O]D[18O]HOT + 3OH- -Al(OH)3 + [18O]D- + [18O]D- + OH- = Al[18O]D[18O]DOH + 3OH- -Al(OH)3 + [18O]D- + [18O]T- + OH- = Al[18O]D[18O]TOH + 3OH- -Al(OH)3 + [18O]T- + OH- + OH- = Al[18O]TOHOH + 3OH- -Al(OH)3 + [18O]T- + OH- + OD- = Al[18O]TOHOD + 3OH- -Al(OH)3 + [18O]T- + OH- + [18O]H- = Al[18O]TOH[18O]H + 3OH- -Al(OH)3 + [18O]T- + OH- + [18O]D- = Al[18O]TOH[18O]D + 3OH- -Al(OH)3 + [18O]T- + OD- + OH- = Al[18O]TODOH + 3OH- -Al(OH)3 + [18O]T- + OD- + OD- = Al[18O]TODOD + 3OH- -Al(OH)3 + [18O]T- + OD- + [18O]H- = Al[18O]TOD[18O]H + 3OH- -Al(OH)3 + [18O]T- + [18O]H- + OH- = Al[18O]T[18O]HOH + 3OH- -Al(OH)3 + [18O]T- + [18O]H- + OD- = Al[18O]T[18O]HOD + 3OH- -Al(OH)3 + [18O]T- + [18O]D- + OH- = Al[18O]T[18O]DOH + 3OH- +Al(OH)3 + OH- + OH- + OD- = AlOHOHOD + 3 OH- +Al(OH)3 + OH- + OH- + OT- = AlOHOHOT + 3 OH- +Al(OH)3 + OH- + OH- + [18O]H- = AlOHOH[18O]H + 3 OH- +Al(OH)3 + OH- + OH- + [18O]D- = AlOHOH[18O]D + 3 OH- +Al(OH)3 + OH- + OH- + [18O]T- = AlOHOH[18O]T + 3 OH- +Al(OH)3 + OH- + OD- + OH- = AlOHODOH + 3 OH- +Al(OH)3 + OH- + OD- + OD- = AlOHODOD + 3 OH- +Al(OH)3 + OH- + OD- + OT- = AlOHODOT + 3 OH- +Al(OH)3 + OH- + OD- + [18O]H- = AlOHOD[18O]H + 3 OH- +Al(OH)3 + OH- + OD- + [18O]D- = AlOHOD[18O]D + 3 OH- +Al(OH)3 + OH- + OD- + [18O]T- = AlOHOD[18O]T + 3 OH- +Al(OH)3 + OH- + OT- + OH- = AlOHOTOH + 3 OH- +Al(OH)3 + OH- + OT- + OD- = AlOHOTOD + 3 OH- +Al(OH)3 + OH- + OT- + [18O]H- = AlOHOT[18O]H + 3 OH- +Al(OH)3 + OH- + OT- + [18O]D- = AlOHOT[18O]D + 3 OH- +Al(OH)3 + OH- + [18O]H- + OH- = AlOH[18O]HOH + 3 OH- +Al(OH)3 + OH- + [18O]H- + OD- = AlOH[18O]HOD + 3 OH- +Al(OH)3 + OH- + [18O]H- + OT- = AlOH[18O]HOT + 3 OH- +Al(OH)3 + OH- + [18O]H- + [18O]H- = AlOH[18O]H[18O]H + 3 OH- +Al(OH)3 + OH- + [18O]H- + [18O]D- = AlOH[18O]H[18O]D + 3 OH- +Al(OH)3 + OH- + [18O]H- + [18O]T- = AlOH[18O]H[18O]T + 3 OH- +Al(OH)3 + OH- + [18O]D- + OH- = AlOH[18O]DOH + 3 OH- +Al(OH)3 + OH- + [18O]D- + OD- = AlOH[18O]DOD + 3 OH- +Al(OH)3 + OH- + [18O]D- + OT- = AlOH[18O]DOT + 3 OH- +Al(OH)3 + OH- + [18O]D- + [18O]H- = AlOH[18O]D[18O]H + 3 OH- +Al(OH)3 + OH- + [18O]D- + [18O]D- = AlOH[18O]D[18O]D + 3 OH- +Al(OH)3 + OH- + [18O]D- + [18O]T- = AlOH[18O]D[18O]T + 3 OH- +Al(OH)3 + OH- + [18O]T- + OH- = AlOH[18O]TOH + 3 OH- +Al(OH)3 + OH- + [18O]T- + OD- = AlOH[18O]TOD + 3 OH- +Al(OH)3 + OH- + [18O]T- + [18O]H- = AlOH[18O]T[18O]H + 3 OH- +Al(OH)3 + OH- + [18O]T- + [18O]D- = AlOH[18O]T[18O]D + 3 OH- +Al(OH)3 + OD- + OH- + OH- = AlODOHOH + 3 OH- +Al(OH)3 + OD- + OH- + OD- = AlODOHOD + 3 OH- +Al(OH)3 + OD- + OH- + OT- = AlODOHOT + 3 OH- +Al(OH)3 + OD- + OH- + [18O]H- = AlODOH[18O]H + 3 OH- +Al(OH)3 + OD- + OH- + [18O]D- = AlODOH[18O]D + 3 OH- +Al(OH)3 + OD- + OH- + [18O]T- = AlODOH[18O]T + 3 OH- +Al(OH)3 + OD- + OD- + OH- = AlODODOH + 3 OH- +Al(OH)3 + OD- + OD- + OT- = AlODODOT + 3 OH- +Al(OH)3 + OD- + OD- + [18O]H- = AlODOD[18O]H + 3 OH- +Al(OH)3 + OD- + OD- + [18O]T- = AlODOD[18O]T + 3 OH- +Al(OH)3 + OD- + OT- + OH- = AlODOTOH + 3 OH- +Al(OH)3 + OD- + OT- + OD- = AlODOTOD + 3 OH- +Al(OH)3 + OD- + OT- + [18O]H- = AlODOT[18O]H + 3 OH- +Al(OH)3 + OD- + OT- + [18O]D- = AlODOT[18O]D + 3 OH- +Al(OH)3 + OD- + [18O]H- + OH- = AlOD[18O]HOH + 3 OH- +Al(OH)3 + OD- + [18O]H- + OD- = AlOD[18O]HOD + 3 OH- +Al(OH)3 + OD- + [18O]H- + OT- = AlOD[18O]HOT + 3 OH- +Al(OH)3 + OD- + [18O]H- + [18O]H- = AlOD[18O]H[18O]H + 3 OH- +Al(OH)3 + OD- + [18O]H- + [18O]D- = AlOD[18O]H[18O]D + 3 OH- +Al(OH)3 + OD- + [18O]H- + [18O]T- = AlOD[18O]H[18O]T + 3 OH- +Al(OH)3 + OD- + [18O]D- + OH- = AlOD[18O]DOH + 3 OH- +Al(OH)3 + OD- + [18O]D- + OT- = AlOD[18O]DOT + 3 OH- +Al(OH)3 + OD- + [18O]D- + [18O]H- = AlOD[18O]D[18O]H + 3 OH- +Al(OH)3 + OD- + [18O]T- + OH- = AlOD[18O]TOH + 3 OH- +Al(OH)3 + OD- + [18O]T- + OD- = AlOD[18O]TOD + 3 OH- +Al(OH)3 + OD- + [18O]T- + [18O]H- = AlOD[18O]T[18O]H + 3 OH- +Al(OH)3 + OT- + OH- + OH- = AlOTOHOH + 3 OH- +Al(OH)3 + OT- + OH- + OD- = AlOTOHOD + 3 OH- +Al(OH)3 + OT- + OH- + [18O]H- = AlOTOH[18O]H + 3 OH- +Al(OH)3 + OT- + OH- + [18O]D- = AlOTOH[18O]D + 3 OH- +Al(OH)3 + OT- + OD- + OH- = AlOTODOH + 3 OH- +Al(OH)3 + OT- + OD- + OD- = AlOTODOD + 3 OH- +Al(OH)3 + OT- + OD- + [18O]H- = AlOTOD[18O]H + 3 OH- +Al(OH)3 + OT- + OD- + [18O]D- = AlOTOD[18O]D + 3 OH- +Al(OH)3 + OT- + [18O]H- + OH- = AlOT[18O]HOH + 3 OH- +Al(OH)3 + OT- + [18O]H- + OD- = AlOT[18O]HOD + 3 OH- +Al(OH)3 + OT- + [18O]H- + [18O]H- = AlOT[18O]H[18O]H + 3 OH- +Al(OH)3 + OT- + [18O]H- + [18O]D- = AlOT[18O]H[18O]D + 3 OH- +Al(OH)3 + OT- + [18O]D- + OH- = AlOT[18O]DOH + 3 OH- +Al(OH)3 + OT- + [18O]D- + OD- = AlOT[18O]DOD + 3 OH- +Al(OH)3 + OT- + [18O]D- + [18O]H- = AlOT[18O]D[18O]H + 3 OH- +Al(OH)3 + [18O]H- + OH- + OH- = Al[18O]HOHOH + 3 OH- +Al(OH)3 + [18O]H- + OH- + OD- = Al[18O]HOHOD + 3 OH- +Al(OH)3 + [18O]H- + OH- + OT- = Al[18O]HOHOT + 3 OH- +Al(OH)3 + [18O]H- + OH- + [18O]H- = Al[18O]HOH[18O]H + 3 OH- +Al(OH)3 + [18O]H- + OH- + [18O]D- = Al[18O]HOH[18O]D + 3 OH- +Al(OH)3 + [18O]H- + OH- + [18O]T- = Al[18O]HOH[18O]T + 3 OH- +Al(OH)3 + [18O]H- + OD- + OH- = Al[18O]HODOH + 3 OH- +Al(OH)3 + [18O]H- + OD- + OD- = Al[18O]HODOD + 3 OH- +Al(OH)3 + [18O]H- + OD- + OT- = Al[18O]HODOT + 3 OH- +Al(OH)3 + [18O]H- + OD- + [18O]H- = Al[18O]HOD[18O]H + 3 OH- +Al(OH)3 + [18O]H- + OD- + [18O]D- = Al[18O]HOD[18O]D + 3 OH- +Al(OH)3 + [18O]H- + OD- + [18O]T- = Al[18O]HOD[18O]T + 3 OH- +Al(OH)3 + [18O]H- + OT- + OH- = Al[18O]HOTOH + 3 OH- +Al(OH)3 + [18O]H- + OT- + OD- = Al[18O]HOTOD + 3 OH- +Al(OH)3 + [18O]H- + OT- + [18O]H- = Al[18O]HOT[18O]H + 3 OH- +Al(OH)3 + [18O]H- + OT- + [18O]D- = Al[18O]HOT[18O]D + 3 OH- +Al(OH)3 + [18O]H- + [18O]H- + OH- = Al[18O]H[18O]HOH + 3 OH- +Al(OH)3 + [18O]H- + [18O]H- + OD- = Al[18O]H[18O]HOD + 3 OH- +Al(OH)3 + [18O]H- + [18O]H- + OT- = Al[18O]H[18O]HOT + 3 OH- +Al(OH)3 + [18O]H- + [18O]D- + OH- = Al[18O]H[18O]DOH + 3 OH- +Al(OH)3 + [18O]H- + [18O]D- + OD- = Al[18O]H[18O]DOD + 3 OH- +Al(OH)3 + [18O]H- + [18O]D- + OT- = Al[18O]H[18O]DOT + 3 OH- +Al(OH)3 + [18O]H- + [18O]T- + OH- = Al[18O]H[18O]TOH + 3 OH- +Al(OH)3 + [18O]H- + [18O]T- + OD- = Al[18O]H[18O]TOD + 3 OH- +Al(OH)3 + [18O]D- + OH- + OH- = Al[18O]DOHOH + 3 OH- +Al(OH)3 + [18O]D- + OH- + OD- = Al[18O]DOHOD + 3 OH- +Al(OH)3 + [18O]D- + OH- + OT- = Al[18O]DOHOT + 3 OH- +Al(OH)3 + [18O]D- + OH- + [18O]H- = Al[18O]DOH[18O]H + 3 OH- +Al(OH)3 + [18O]D- + OH- + [18O]D- = Al[18O]DOH[18O]D + 3 OH- +Al(OH)3 + [18O]D- + OH- + [18O]T- = Al[18O]DOH[18O]T + 3 OH- +Al(OH)3 + [18O]D- + OD- + OH- = Al[18O]DODOH + 3 OH- +Al(OH)3 + [18O]D- + OD- + OT- = Al[18O]DODOT + 3 OH- +Al(OH)3 + [18O]D- + OD- + [18O]H- = Al[18O]DOD[18O]H + 3 OH- +Al(OH)3 + [18O]D- + OT- + OH- = Al[18O]DOTOH + 3 OH- +Al(OH)3 + [18O]D- + OT- + OD- = Al[18O]DOTOD + 3 OH- +Al(OH)3 + [18O]D- + OT- + [18O]H- = Al[18O]DOT[18O]H + 3 OH- +Al(OH)3 + [18O]D- + [18O]H- + OH- = Al[18O]D[18O]HOH + 3 OH- +Al(OH)3 + [18O]D- + [18O]H- + OD- = Al[18O]D[18O]HOD + 3 OH- +Al(OH)3 + [18O]D- + [18O]H- + OT- = Al[18O]D[18O]HOT + 3 OH- +Al(OH)3 + [18O]D- + [18O]D- + OH- = Al[18O]D[18O]DOH + 3 OH- +Al(OH)3 + [18O]D- + [18O]T- + OH- = Al[18O]D[18O]TOH + 3 OH- +Al(OH)3 + [18O]T- + OH- + OH- = Al[18O]TOHOH + 3 OH- +Al(OH)3 + [18O]T- + OH- + OD- = Al[18O]TOHOD + 3 OH- +Al(OH)3 + [18O]T- + OH- + [18O]H- = Al[18O]TOH[18O]H + 3 OH- +Al(OH)3 + [18O]T- + OH- + [18O]D- = Al[18O]TOH[18O]D + 3 OH- +Al(OH)3 + [18O]T- + OD- + OH- = Al[18O]TODOH + 3 OH- +Al(OH)3 + [18O]T- + OD- + OD- = Al[18O]TODOD + 3 OH- +Al(OH)3 + [18O]T- + OD- + [18O]H- = Al[18O]TOD[18O]H + 3 OH- +Al(OH)3 + [18O]T- + [18O]H- + OH- = Al[18O]T[18O]HOH + 3 OH- +Al(OH)3 + [18O]T- + [18O]H- + OD- = Al[18O]T[18O]HOD + 3 OH- +Al(OH)3 + [18O]T- + [18O]D- + OH- = Al[18O]T[18O]DOH + 3 OH- # # Added Al(OH)4- reactions 16Dec09 # Revised 17Dec09, limited the number of species # -Al(OH)4- + OH- + OH- + OH- + OD- = AlOHOHOHOD- + 4OH- -Al(OH)4- + OH- + OH- + OH- + OT- = AlOHOHOHOT- + 4OH- -Al(OH)4- + OH- + OH- + OH- + [18O]H- = AlOHOHOH[18O]H- + 4OH- -Al(OH)4- + OH- + OH- + OH- + [18O]D- = AlOHOHOH[18O]D- + 4OH- -Al(OH)4- + OH- + OH- + OH- + [18O]T- = AlOHOHOH[18O]T- + 4OH- -Al(OH)4- + OH- + OH- + OD- + OH- = AlOHOHODOH- + 4OH- -Al(OH)4- + OH- + OH- + OD- + OD- = AlOHOHODOD- + 4OH- -Al(OH)4- + OH- + OH- + OD- + OT- = AlOHOHODOT- + 4OH- -Al(OH)4- + OH- + OH- + OD- + [18O]H- = AlOHOHOD[18O]H- + 4OH- -Al(OH)4- + OH- + OH- + OD- + [18O]D- = AlOHOHOD[18O]D- + 4OH- -Al(OH)4- + OH- + OH- + OD- + [18O]T- = AlOHOHOD[18O]T- + 4OH- -Al(OH)4- + OH- + OH- + OT- + OH- = AlOHOHOTOH- + 4OH- -Al(OH)4- + OH- + OH- + OT- + OD- = AlOHOHOTOD- + 4OH- -Al(OH)4- + OH- + OH- + OT- + [18O]H- = AlOHOHOT[18O]H- + 4OH- -Al(OH)4- + OH- + OH- + OT- + [18O]D- = AlOHOHOT[18O]D- + 4OH- -Al(OH)4- + OH- + OH- + [18O]H- + OH- = AlOHOH[18O]HOH- + 4OH- -Al(OH)4- + OH- + OH- + [18O]H- + OD- = AlOHOH[18O]HOD- + 4OH- -Al(OH)4- + OH- + OH- + [18O]H- + OT- = AlOHOH[18O]HOT- + 4OH- -Al(OH)4- + OH- + OH- + [18O]H- + [18O]H- = AlOHOH[18O]H[18O]H- + 4OH- -Al(OH)4- + OH- + OH- + [18O]H- + [18O]D- = AlOHOH[18O]H[18O]D- + 4OH- -Al(OH)4- + OH- + OH- + [18O]H- + [18O]T- = AlOHOH[18O]H[18O]T- + 4OH- -Al(OH)4- + OH- + OH- + [18O]D- + OH- = AlOHOH[18O]DOH- + 4OH- -Al(OH)4- + OH- + OH- + [18O]D- + OD- = AlOHOH[18O]DOD- + 4OH- -Al(OH)4- + OH- + OH- + [18O]D- + OT- = AlOHOH[18O]DOT- + 4OH- -Al(OH)4- + OH- + OH- + [18O]D- + [18O]H- = AlOHOH[18O]D[18O]H- + 4OH- -Al(OH)4- + OH- + OH- + [18O]D- + [18O]D- = AlOHOH[18O]D[18O]D- + 4OH- -Al(OH)4- + OH- + OH- + [18O]D- + [18O]T- = AlOHOH[18O]D[18O]T- + 4OH- -Al(OH)4- + OH- + OH- + [18O]T- + OH- = AlOHOH[18O]TOH- + 4OH- -Al(OH)4- + OH- + OH- + [18O]T- + OD- = AlOHOH[18O]TOD- + 4OH- -Al(OH)4- + OH- + OH- + [18O]T- + [18O]H- = AlOHOH[18O]T[18O]H- + 4OH- -Al(OH)4- + OH- + OH- + [18O]T- + [18O]D- = AlOHOH[18O]T[18O]D- + 4OH- -Al(OH)4- + OH- + OD- + OH- + OH- = AlOHODOHOH- + 4OH- -Al(OH)4- + OH- + OD- + OH- + OD- = AlOHODOHOD- + 4OH- -Al(OH)4- + OH- + OD- + OH- + OT- = AlOHODOHOT- + 4OH- -Al(OH)4- + OH- + OD- + OH- + [18O]H- = AlOHODOH[18O]H- + 4OH- -Al(OH)4- + OH- + OD- + OH- + [18O]D- = AlOHODOH[18O]D- + 4OH- -Al(OH)4- + OH- + OD- + OH- + [18O]T- = AlOHODOH[18O]T- + 4OH- -Al(OH)4- + OH- + OD- + OD- + OH- = AlOHODODOH- + 4OH- -Al(OH)4- + OH- + OD- + OD- + OT- = AlOHODODOT- + 4OH- -Al(OH)4- + OH- + OD- + OD- + [18O]H- = AlOHODOD[18O]H- + 4OH- -Al(OH)4- + OH- + OD- + OD- + [18O]T- = AlOHODOD[18O]T- + 4OH- -Al(OH)4- + OH- + OD- + OT- + OH- = AlOHODOTOH- + 4OH- -Al(OH)4- + OH- + OD- + OT- + OD- = AlOHODOTOD- + 4OH- -Al(OH)4- + OH- + OD- + OT- + [18O]H- = AlOHODOT[18O]H- + 4OH- -Al(OH)4- + OH- + OD- + OT- + [18O]D- = AlOHODOT[18O]D- + 4OH- -Al(OH)4- + OH- + OD- + [18O]H- + OH- = AlOHOD[18O]HOH- + 4OH- -Al(OH)4- + OH- + OD- + [18O]H- + OD- = AlOHOD[18O]HOD- + 4OH- -Al(OH)4- + OH- + OD- + [18O]H- + OT- = AlOHOD[18O]HOT- + 4OH- -Al(OH)4- + OH- + OD- + [18O]H- + [18O]H- = AlOHOD[18O]H[18O]H- + 4OH- -Al(OH)4- + OH- + OD- + [18O]H- + [18O]D- = AlOHOD[18O]H[18O]D- + 4OH- -Al(OH)4- + OH- + OD- + [18O]H- + [18O]T- = AlOHOD[18O]H[18O]T- + 4OH- -Al(OH)4- + OH- + OD- + [18O]D- + OH- = AlOHOD[18O]DOH- + 4OH- -Al(OH)4- + OH- + OD- + [18O]D- + OT- = AlOHOD[18O]DOT- + 4OH- -Al(OH)4- + OH- + OD- + [18O]D- + [18O]H- = AlOHOD[18O]D[18O]H- + 4OH- -Al(OH)4- + OH- + OD- + [18O]T- + OH- = AlOHOD[18O]TOH- + 4OH- -Al(OH)4- + OH- + OD- + [18O]T- + OD- = AlOHOD[18O]TOD- + 4OH- -Al(OH)4- + OH- + OD- + [18O]T- + [18O]H- = AlOHOD[18O]T[18O]H- + 4OH- -Al(OH)4- + OH- + OT- + OH- + OH- = AlOHOTOHOH- + 4OH- -Al(OH)4- + OH- + OT- + OH- + OD- = AlOHOTOHOD- + 4OH- -Al(OH)4- + OH- + OT- + OH- + [18O]H- = AlOHOTOH[18O]H- + 4OH- -Al(OH)4- + OH- + OT- + OH- + [18O]D- = AlOHOTOH[18O]D- + 4OH- -Al(OH)4- + OH- + OT- + OD- + OH- = AlOHOTODOH- + 4OH- -Al(OH)4- + OH- + OT- + OD- + OD- = AlOHOTODOD- + 4OH- -Al(OH)4- + OH- + OT- + OD- + [18O]H- = AlOHOTOD[18O]H- + 4OH- -Al(OH)4- + OH- + OT- + OD- + [18O]D- = AlOHOTOD[18O]D- + 4OH- -Al(OH)4- + OH- + OT- + [18O]H- + OH- = AlOHOT[18O]HOH- + 4OH- -Al(OH)4- + OH- + OT- + [18O]H- + OD- = AlOHOT[18O]HOD- + 4OH- -Al(OH)4- + OH- + OT- + [18O]H- + [18O]H- = AlOHOT[18O]H[18O]H- + 4OH- -Al(OH)4- + OH- + OT- + [18O]H- + [18O]D- = AlOHOT[18O]H[18O]D- + 4OH- -Al(OH)4- + OH- + OT- + [18O]D- + OH- = AlOHOT[18O]DOH- + 4OH- -Al(OH)4- + OH- + OT- + [18O]D- + OD- = AlOHOT[18O]DOD- + 4OH- -Al(OH)4- + OH- + OT- + [18O]D- + [18O]H- = AlOHOT[18O]D[18O]H- + 4OH- -Al(OH)4- + OH- + [18O]H- + OH- + OH- = AlOH[18O]HOHOH- + 4OH- -Al(OH)4- + OH- + [18O]H- + OH- + OD- = AlOH[18O]HOHOD- + 4OH- -Al(OH)4- + OH- + [18O]H- + OH- + OT- = AlOH[18O]HOHOT- + 4OH- -Al(OH)4- + OH- + [18O]H- + OH- + [18O]H- = AlOH[18O]HOH[18O]H- + 4OH- -Al(OH)4- + OH- + [18O]H- + OH- + [18O]D- = AlOH[18O]HOH[18O]D- + 4OH- -Al(OH)4- + OH- + [18O]H- + OH- + [18O]T- = AlOH[18O]HOH[18O]T- + 4OH- -Al(OH)4- + OH- + [18O]H- + OD- + OH- = AlOH[18O]HODOH- + 4OH- -Al(OH)4- + OH- + [18O]H- + OD- + OD- = AlOH[18O]HODOD- + 4OH- -Al(OH)4- + OH- + [18O]H- + OD- + OT- = AlOH[18O]HODOT- + 4OH- -Al(OH)4- + OH- + [18O]H- + OD- + [18O]H- = AlOH[18O]HOD[18O]H- + 4OH- -Al(OH)4- + OH- + [18O]H- + OD- + [18O]D- = AlOH[18O]HOD[18O]D- + 4OH- -Al(OH)4- + OH- + [18O]H- + OD- + [18O]T- = AlOH[18O]HOD[18O]T- + 4OH- -Al(OH)4- + OH- + [18O]H- + OT- + OH- = AlOH[18O]HOTOH- + 4OH- -Al(OH)4- + OH- + [18O]H- + OT- + OD- = AlOH[18O]HOTOD- + 4OH- -Al(OH)4- + OH- + [18O]H- + OT- + [18O]H- = AlOH[18O]HOT[18O]H- + 4OH- -Al(OH)4- + OH- + [18O]H- + OT- + [18O]D- = AlOH[18O]HOT[18O]D- + 4OH- -Al(OH)4- + OH- + [18O]H- + [18O]H- + OH- = AlOH[18O]H[18O]HOH- + 4OH- -Al(OH)4- + OH- + [18O]H- + [18O]H- + OD- = AlOH[18O]H[18O]HOD- + 4OH- -Al(OH)4- + OH- + [18O]H- + [18O]H- + OT- = AlOH[18O]H[18O]HOT- + 4OH- -Al(OH)4- + OH- + [18O]H- + [18O]D- + OH- = AlOH[18O]H[18O]DOH- + 4OH- -Al(OH)4- + OH- + [18O]H- + [18O]D- + OD- = AlOH[18O]H[18O]DOD- + 4OH- -Al(OH)4- + OH- + [18O]H- + [18O]D- + OT- = AlOH[18O]H[18O]DOT- + 4OH- -Al(OH)4- + OH- + [18O]H- + [18O]T- + OH- = AlOH[18O]H[18O]TOH- + 4OH- -Al(OH)4- + OH- + [18O]H- + [18O]T- + OD- = AlOH[18O]H[18O]TOD- + 4OH- -Al(OH)4- + OH- + [18O]D- + OH- + OH- = AlOH[18O]DOHOH- + 4OH- -Al(OH)4- + OH- + [18O]D- + OH- + OD- = AlOH[18O]DOHOD- + 4OH- -Al(OH)4- + OH- + [18O]D- + OH- + OT- = AlOH[18O]DOHOT- + 4OH- -Al(OH)4- + OH- + [18O]D- + OH- + [18O]H- = AlOH[18O]DOH[18O]H- + 4OH- -Al(OH)4- + OH- + [18O]D- + OH- + [18O]D- = AlOH[18O]DOH[18O]D- + 4OH- -Al(OH)4- + OH- + [18O]D- + OH- + [18O]T- = AlOH[18O]DOH[18O]T- + 4OH- -Al(OH)4- + OH- + [18O]D- + OD- + OH- = AlOH[18O]DODOH- + 4OH- -Al(OH)4- + OH- + [18O]D- + OD- + OT- = AlOH[18O]DODOT- + 4OH- -Al(OH)4- + OH- + [18O]D- + OD- + [18O]H- = AlOH[18O]DOD[18O]H- + 4OH- -Al(OH)4- + OH- + [18O]D- + OT- + OH- = AlOH[18O]DOTOH- + 4OH- -Al(OH)4- + OH- + [18O]D- + OT- + OD- = AlOH[18O]DOTOD- + 4OH- -Al(OH)4- + OH- + [18O]D- + OT- + [18O]H- = AlOH[18O]DOT[18O]H- + 4OH- -Al(OH)4- + OH- + [18O]D- + [18O]H- + OH- = AlOH[18O]D[18O]HOH- + 4OH- -Al(OH)4- + OH- + [18O]D- + [18O]H- + OD- = AlOH[18O]D[18O]HOD- + 4OH- -Al(OH)4- + OH- + [18O]D- + [18O]H- + OT- = AlOH[18O]D[18O]HOT- + 4OH- -Al(OH)4- + OH- + [18O]D- + [18O]D- + OH- = AlOH[18O]D[18O]DOH- + 4OH- -Al(OH)4- + OH- + [18O]D- + [18O]T- + OH- = AlOH[18O]D[18O]TOH- + 4OH- -Al(OH)4- + OH- + [18O]T- + OH- + OH- = AlOH[18O]TOHOH- + 4OH- -Al(OH)4- + OH- + [18O]T- + OH- + OD- = AlOH[18O]TOHOD- + 4OH- -Al(OH)4- + OH- + [18O]T- + OH- + [18O]H- = AlOH[18O]TOH[18O]H- + 4OH- -Al(OH)4- + OH- + [18O]T- + OH- + [18O]D- = AlOH[18O]TOH[18O]D- + 4OH- -Al(OH)4- + OH- + [18O]T- + OD- + OH- = AlOH[18O]TODOH- + 4OH- -Al(OH)4- + OH- + [18O]T- + OD- + OD- = AlOH[18O]TODOD- + 4OH- -Al(OH)4- + OH- + [18O]T- + OD- + [18O]H- = AlOH[18O]TOD[18O]H- + 4OH- -Al(OH)4- + OH- + [18O]T- + [18O]H- + OH- = AlOH[18O]T[18O]HOH- + 4OH- -Al(OH)4- + OH- + [18O]T- + [18O]H- + OD- = AlOH[18O]T[18O]HOD- + 4OH- -Al(OH)4- + OH- + [18O]T- + [18O]D- + OH- = AlOH[18O]T[18O]DOH- + 4OH- -Al(OH)4- + OD- + OH- + OH- + OH- = AlODOHOHOH- + 4OH- -Al(OH)4- + OD- + OH- + OH- + OD- = AlODOHOHOD- + 4OH- -Al(OH)4- + OD- + OH- + OH- + OT- = AlODOHOHOT- + 4OH- -Al(OH)4- + OD- + OH- + OH- + [18O]H- = AlODOHOH[18O]H- + 4OH- -Al(OH)4- + OD- + OH- + OH- + [18O]D- = AlODOHOH[18O]D- + 4OH- -Al(OH)4- + OD- + OH- + OH- + [18O]T- = AlODOHOH[18O]T- + 4OH- -Al(OH)4- + OD- + OH- + OD- + OH- = AlODOHODOH- + 4OH- -Al(OH)4- + OD- + OH- + OD- + OT- = AlODOHODOT- + 4OH- -Al(OH)4- + OD- + OH- + OD- + [18O]H- = AlODOHOD[18O]H- + 4OH- -Al(OH)4- + OD- + OH- + OD- + [18O]T- = AlODOHOD[18O]T- + 4OH- -Al(OH)4- + OD- + OH- + OT- + OH- = AlODOHOTOH- + 4OH- -Al(OH)4- + OD- + OH- + OT- + OD- = AlODOHOTOD- + 4OH- -Al(OH)4- + OD- + OH- + OT- + [18O]H- = AlODOHOT[18O]H- + 4OH- -Al(OH)4- + OD- + OH- + OT- + [18O]D- = AlODOHOT[18O]D- + 4OH- -Al(OH)4- + OD- + OH- + [18O]H- + OH- = AlODOH[18O]HOH- + 4OH- -Al(OH)4- + OD- + OH- + [18O]H- + OD- = AlODOH[18O]HOD- + 4OH- -Al(OH)4- + OD- + OH- + [18O]H- + OT- = AlODOH[18O]HOT- + 4OH- -Al(OH)4- + OD- + OH- + [18O]H- + [18O]H- = AlODOH[18O]H[18O]H- + 4OH- -Al(OH)4- + OD- + OH- + [18O]H- + [18O]D- = AlODOH[18O]H[18O]D- + 4OH- -Al(OH)4- + OD- + OH- + [18O]H- + [18O]T- = AlODOH[18O]H[18O]T- + 4OH- -Al(OH)4- + OD- + OH- + [18O]D- + OH- = AlODOH[18O]DOH- + 4OH- -Al(OH)4- + OD- + OH- + [18O]D- + OT- = AlODOH[18O]DOT- + 4OH- -Al(OH)4- + OD- + OH- + [18O]D- + [18O]H- = AlODOH[18O]D[18O]H- + 4OH- -Al(OH)4- + OD- + OH- + [18O]T- + OH- = AlODOH[18O]TOH- + 4OH- -Al(OH)4- + OD- + OH- + [18O]T- + OD- = AlODOH[18O]TOD- + 4OH- -Al(OH)4- + OD- + OH- + [18O]T- + [18O]H- = AlODOH[18O]T[18O]H- + 4OH- -Al(OH)4- + OD- + OD- + OH- + OH- = AlODODOHOH- + 4OH- -Al(OH)4- + OD- + OD- + OH- + OT- = AlODODOHOT- + 4OH- -Al(OH)4- + OD- + OD- + OH- + [18O]H- = AlODODOH[18O]H- + 4OH- -Al(OH)4- + OD- + OD- + OH- + [18O]T- = AlODODOH[18O]T- + 4OH- -Al(OH)4- + OD- + OD- + OT- + OH- = AlODODOTOH- + 4OH- -Al(OH)4- + OD- + OD- + OT- + [18O]H- = AlODODOT[18O]H- + 4OH- -Al(OH)4- + OD- + OD- + [18O]H- + OH- = AlODOD[18O]HOH- + 4OH- -Al(OH)4- + OD- + OD- + [18O]H- + OT- = AlODOD[18O]HOT- + 4OH- -Al(OH)4- + OD- + OD- + [18O]H- + [18O]H- = AlODOD[18O]H[18O]H- + 4OH- -Al(OH)4- + OD- + OD- + [18O]T- + OH- = AlODOD[18O]TOH- + 4OH- -Al(OH)4- + OD- + OT- + OH- + OH- = AlODOTOHOH- + 4OH- -Al(OH)4- + OD- + OT- + OH- + OD- = AlODOTOHOD- + 4OH- -Al(OH)4- + OD- + OT- + OH- + [18O]H- = AlODOTOH[18O]H- + 4OH- -Al(OH)4- + OD- + OT- + OH- + [18O]D- = AlODOTOH[18O]D- + 4OH- -Al(OH)4- + OD- + OT- + OD- + OH- = AlODOTODOH- + 4OH- -Al(OH)4- + OD- + OT- + OD- + [18O]H- = AlODOTOD[18O]H- + 4OH- -Al(OH)4- + OD- + OT- + [18O]H- + OH- = AlODOT[18O]HOH- + 4OH- -Al(OH)4- + OD- + OT- + [18O]H- + OD- = AlODOT[18O]HOD- + 4OH- -Al(OH)4- + OD- + OT- + [18O]H- + [18O]H- = AlODOT[18O]H[18O]H- + 4OH- -Al(OH)4- + OD- + OT- + [18O]D- + OH- = AlODOT[18O]DOH- + 4OH- -Al(OH)4- + OD- + [18O]H- + OH- + OH- = AlOD[18O]HOHOH- + 4OH- -Al(OH)4- + OD- + [18O]H- + OH- + OD- = AlOD[18O]HOHOD- + 4OH- -Al(OH)4- + OD- + [18O]H- + OH- + OT- = AlOD[18O]HOHOT- + 4OH- -Al(OH)4- + OD- + [18O]H- + OH- + [18O]H- = AlOD[18O]HOH[18O]H- + 4OH- -Al(OH)4- + OD- + [18O]H- + OH- + [18O]D- = AlOD[18O]HOH[18O]D- + 4OH- -Al(OH)4- + OD- + [18O]H- + OH- + [18O]T- = AlOD[18O]HOH[18O]T- + 4OH- -Al(OH)4- + OD- + [18O]H- + OD- + OH- = AlOD[18O]HODOH- + 4OH- -Al(OH)4- + OD- + [18O]H- + OD- + OT- = AlOD[18O]HODOT- + 4OH- -Al(OH)4- + OD- + [18O]H- + OD- + [18O]H- = AlOD[18O]HOD[18O]H- + 4OH- -Al(OH)4- + OD- + [18O]H- + OT- + OH- = AlOD[18O]HOTOH- + 4OH- -Al(OH)4- + OD- + [18O]H- + OT- + OD- = AlOD[18O]HOTOD- + 4OH- -Al(OH)4- + OD- + [18O]H- + OT- + [18O]H- = AlOD[18O]HOT[18O]H- + 4OH- -Al(OH)4- + OD- + [18O]H- + [18O]H- + OH- = AlOD[18O]H[18O]HOH- + 4OH- -Al(OH)4- + OD- + [18O]H- + [18O]H- + OD- = AlOD[18O]H[18O]HOD- + 4OH- -Al(OH)4- + OD- + [18O]H- + [18O]H- + OT- = AlOD[18O]H[18O]HOT- + 4OH- -Al(OH)4- + OD- + [18O]H- + [18O]D- + OH- = AlOD[18O]H[18O]DOH- + 4OH- -Al(OH)4- + OD- + [18O]H- + [18O]T- + OH- = AlOD[18O]H[18O]TOH- + 4OH- -Al(OH)4- + OD- + [18O]D- + OH- + OH- = AlOD[18O]DOHOH- + 4OH- -Al(OH)4- + OD- + [18O]D- + OH- + OT- = AlOD[18O]DOHOT- + 4OH- -Al(OH)4- + OD- + [18O]D- + OH- + [18O]H- = AlOD[18O]DOH[18O]H- + 4OH- -Al(OH)4- + OD- + [18O]D- + OT- + OH- = AlOD[18O]DOTOH- + 4OH- -Al(OH)4- + OD- + [18O]D- + [18O]H- + OH- = AlOD[18O]D[18O]HOH- + 4OH- -Al(OH)4- + OD- + [18O]T- + OH- + OH- = AlOD[18O]TOHOH- + 4OH- -Al(OH)4- + OD- + [18O]T- + OH- + OD- = AlOD[18O]TOHOD- + 4OH- -Al(OH)4- + OD- + [18O]T- + OH- + [18O]H- = AlOD[18O]TOH[18O]H- + 4OH- -Al(OH)4- + OD- + [18O]T- + OD- + OH- = AlOD[18O]TODOH- + 4OH- -Al(OH)4- + OD- + [18O]T- + [18O]H- + OH- = AlOD[18O]T[18O]HOH- + 4OH- -Al(OH)4- + OT- + OH- + OH- + OH- = AlOTOHOHOH- + 4OH- -Al(OH)4- + OT- + OH- + OH- + OD- = AlOTOHOHOD- + 4OH- -Al(OH)4- + OT- + OH- + OH- + [18O]H- = AlOTOHOH[18O]H- + 4OH- -Al(OH)4- + OT- + OH- + OH- + [18O]D- = AlOTOHOH[18O]D- + 4OH- -Al(OH)4- + OT- + OH- + OD- + OH- = AlOTOHODOH- + 4OH- -Al(OH)4- + OT- + OH- + OD- + OD- = AlOTOHODOD- + 4OH- -Al(OH)4- + OT- + OH- + OD- + [18O]H- = AlOTOHOD[18O]H- + 4OH- -Al(OH)4- + OT- + OH- + OD- + [18O]D- = AlOTOHOD[18O]D- + 4OH- -Al(OH)4- + OT- + OH- + [18O]H- + OH- = AlOTOH[18O]HOH- + 4OH- -Al(OH)4- + OT- + OH- + [18O]H- + OD- = AlOTOH[18O]HOD- + 4OH- -Al(OH)4- + OT- + OH- + [18O]H- + [18O]H- = AlOTOH[18O]H[18O]H- + 4OH- -Al(OH)4- + OT- + OH- + [18O]H- + [18O]D- = AlOTOH[18O]H[18O]D- + 4OH- -Al(OH)4- + OT- + OH- + [18O]D- + OH- = AlOTOH[18O]DOH- + 4OH- -Al(OH)4- + OT- + OH- + [18O]D- + OD- = AlOTOH[18O]DOD- + 4OH- -Al(OH)4- + OT- + OH- + [18O]D- + [18O]H- = AlOTOH[18O]D[18O]H- + 4OH- -Al(OH)4- + OT- + OD- + OH- + OH- = AlOTODOHOH- + 4OH- -Al(OH)4- + OT- + OD- + OH- + OD- = AlOTODOHOD- + 4OH- -Al(OH)4- + OT- + OD- + OH- + [18O]H- = AlOTODOH[18O]H- + 4OH- -Al(OH)4- + OT- + OD- + OH- + [18O]D- = AlOTODOH[18O]D- + 4OH- -Al(OH)4- + OT- + OD- + OD- + OH- = AlOTODODOH- + 4OH- -Al(OH)4- + OT- + OD- + OD- + [18O]H- = AlOTODOD[18O]H- + 4OH- -Al(OH)4- + OT- + OD- + [18O]H- + OH- = AlOTOD[18O]HOH- + 4OH- -Al(OH)4- + OT- + OD- + [18O]H- + OD- = AlOTOD[18O]HOD- + 4OH- -Al(OH)4- + OT- + OD- + [18O]H- + [18O]H- = AlOTOD[18O]H[18O]H- + 4OH- -Al(OH)4- + OT- + OD- + [18O]D- + OH- = AlOTOD[18O]DOH- + 4OH- -Al(OH)4- + OT- + [18O]H- + OH- + OH- = AlOT[18O]HOHOH- + 4OH- -Al(OH)4- + OT- + [18O]H- + OH- + OD- = AlOT[18O]HOHOD- + 4OH- -Al(OH)4- + OT- + [18O]H- + OH- + [18O]H- = AlOT[18O]HOH[18O]H- + 4OH- -Al(OH)4- + OT- + [18O]H- + OH- + [18O]D- = AlOT[18O]HOH[18O]D- + 4OH- -Al(OH)4- + OT- + [18O]H- + OD- + OH- = AlOT[18O]HODOH- + 4OH- -Al(OH)4- + OT- + [18O]H- + OD- + OD- = AlOT[18O]HODOD- + 4OH- -Al(OH)4- + OT- + [18O]H- + OD- + [18O]H- = AlOT[18O]HOD[18O]H- + 4OH- -Al(OH)4- + OT- + [18O]H- + [18O]H- + OH- = AlOT[18O]H[18O]HOH- + 4OH- -Al(OH)4- + OT- + [18O]H- + [18O]H- + OD- = AlOT[18O]H[18O]HOD- + 4OH- -Al(OH)4- + OT- + [18O]H- + [18O]D- + OH- = AlOT[18O]H[18O]DOH- + 4OH- -Al(OH)4- + OT- + [18O]D- + OH- + OH- = AlOT[18O]DOHOH- + 4OH- -Al(OH)4- + OT- + [18O]D- + OH- + OD- = AlOT[18O]DOHOD- + 4OH- -Al(OH)4- + OT- + [18O]D- + OH- + [18O]H- = AlOT[18O]DOH[18O]H- + 4OH- -Al(OH)4- + OT- + [18O]D- + OD- + OH- = AlOT[18O]DODOH- + 4OH- -Al(OH)4- + OT- + [18O]D- + [18O]H- + OH- = AlOT[18O]D[18O]HOH- + 4OH- -Al(OH)4- + [18O]H- + OH- + OH- + OH- = Al[18O]HOHOHOH- + 4OH- -Al(OH)4- + [18O]H- + OH- + OH- + OD- = Al[18O]HOHOHOD- + 4OH- -Al(OH)4- + [18O]H- + OH- + OH- + OT- = Al[18O]HOHOHOT- + 4OH- -Al(OH)4- + [18O]H- + OH- + OH- + [18O]H- = Al[18O]HOHOH[18O]H- + 4OH- -Al(OH)4- + [18O]H- + OH- + OH- + [18O]D- = Al[18O]HOHOH[18O]D- + 4OH- -Al(OH)4- + [18O]H- + OH- + OH- + [18O]T- = Al[18O]HOHOH[18O]T- + 4OH- -Al(OH)4- + [18O]H- + OH- + OD- + OH- = Al[18O]HOHODOH- + 4OH- -Al(OH)4- + [18O]H- + OH- + OD- + OD- = Al[18O]HOHODOD- + 4OH- -Al(OH)4- + [18O]H- + OH- + OD- + OT- = Al[18O]HOHODOT- + 4OH- -Al(OH)4- + [18O]H- + OH- + OD- + [18O]H- = Al[18O]HOHOD[18O]H- + 4OH- -Al(OH)4- + [18O]H- + OH- + OD- + [18O]D- = Al[18O]HOHOD[18O]D- + 4OH- -Al(OH)4- + [18O]H- + OH- + OD- + [18O]T- = Al[18O]HOHOD[18O]T- + 4OH- -Al(OH)4- + [18O]H- + OH- + OT- + OH- = Al[18O]HOHOTOH- + 4OH- -Al(OH)4- + [18O]H- + OH- + OT- + OD- = Al[18O]HOHOTOD- + 4OH- -Al(OH)4- + [18O]H- + OH- + OT- + [18O]H- = Al[18O]HOHOT[18O]H- + 4OH- -Al(OH)4- + [18O]H- + OH- + OT- + [18O]D- = Al[18O]HOHOT[18O]D- + 4OH- -Al(OH)4- + [18O]H- + OH- + [18O]H- + OH- = Al[18O]HOH[18O]HOH- + 4OH- -Al(OH)4- + [18O]H- + OH- + [18O]H- + OD- = Al[18O]HOH[18O]HOD- + 4OH- -Al(OH)4- + [18O]H- + OH- + [18O]H- + OT- = Al[18O]HOH[18O]HOT- + 4OH- -Al(OH)4- + [18O]H- + OH- + [18O]D- + OH- = Al[18O]HOH[18O]DOH- + 4OH- -Al(OH)4- + [18O]H- + OH- + [18O]D- + OD- = Al[18O]HOH[18O]DOD- + 4OH- -Al(OH)4- + [18O]H- + OH- + [18O]D- + OT- = Al[18O]HOH[18O]DOT- + 4OH- -Al(OH)4- + [18O]H- + OH- + [18O]T- + OH- = Al[18O]HOH[18O]TOH- + 4OH- -Al(OH)4- + [18O]H- + OH- + [18O]T- + OD- = Al[18O]HOH[18O]TOD- + 4OH- -Al(OH)4- + [18O]H- + OD- + OH- + OH- = Al[18O]HODOHOH- + 4OH- -Al(OH)4- + [18O]H- + OD- + OH- + OD- = Al[18O]HODOHOD- + 4OH- -Al(OH)4- + [18O]H- + OD- + OH- + OT- = Al[18O]HODOHOT- + 4OH- -Al(OH)4- + [18O]H- + OD- + OH- + [18O]H- = Al[18O]HODOH[18O]H- + 4OH- -Al(OH)4- + [18O]H- + OD- + OH- + [18O]D- = Al[18O]HODOH[18O]D- + 4OH- -Al(OH)4- + [18O]H- + OD- + OH- + [18O]T- = Al[18O]HODOH[18O]T- + 4OH- -Al(OH)4- + [18O]H- + OD- + OD- + OH- = Al[18O]HODODOH- + 4OH- -Al(OH)4- + [18O]H- + OD- + OD- + OT- = Al[18O]HODODOT- + 4OH- -Al(OH)4- + [18O]H- + OD- + OD- + [18O]H- = Al[18O]HODOD[18O]H- + 4OH- -Al(OH)4- + [18O]H- + OD- + OT- + OH- = Al[18O]HODOTOH- + 4OH- -Al(OH)4- + [18O]H- + OD- + OT- + OD- = Al[18O]HODOTOD- + 4OH- -Al(OH)4- + [18O]H- + OD- + OT- + [18O]H- = Al[18O]HODOT[18O]H- + 4OH- -Al(OH)4- + [18O]H- + OD- + [18O]H- + OH- = Al[18O]HOD[18O]HOH- + 4OH- -Al(OH)4- + [18O]H- + OD- + [18O]H- + OD- = Al[18O]HOD[18O]HOD- + 4OH- -Al(OH)4- + [18O]H- + OD- + [18O]H- + OT- = Al[18O]HOD[18O]HOT- + 4OH- -Al(OH)4- + [18O]H- + OD- + [18O]D- + OH- = Al[18O]HOD[18O]DOH- + 4OH- -Al(OH)4- + [18O]H- + OD- + [18O]T- + OH- = Al[18O]HOD[18O]TOH- + 4OH- -Al(OH)4- + [18O]H- + OT- + OH- + OH- = Al[18O]HOTOHOH- + 4OH- -Al(OH)4- + [18O]H- + OT- + OH- + OD- = Al[18O]HOTOHOD- + 4OH- -Al(OH)4- + [18O]H- + OT- + OH- + [18O]H- = Al[18O]HOTOH[18O]H- + 4OH- -Al(OH)4- + [18O]H- + OT- + OH- + [18O]D- = Al[18O]HOTOH[18O]D- + 4OH- -Al(OH)4- + [18O]H- + OT- + OD- + OH- = Al[18O]HOTODOH- + 4OH- -Al(OH)4- + [18O]H- + OT- + OD- + OD- = Al[18O]HOTODOD- + 4OH- -Al(OH)4- + [18O]H- + OT- + OD- + [18O]H- = Al[18O]HOTOD[18O]H- + 4OH- -Al(OH)4- + [18O]H- + OT- + [18O]H- + OH- = Al[18O]HOT[18O]HOH- + 4OH- -Al(OH)4- + [18O]H- + OT- + [18O]H- + OD- = Al[18O]HOT[18O]HOD- + 4OH- -Al(OH)4- + [18O]H- + OT- + [18O]D- + OH- = Al[18O]HOT[18O]DOH- + 4OH- -Al(OH)4- + [18O]H- + [18O]H- + OH- + OH- = Al[18O]H[18O]HOHOH- + 4OH- -Al(OH)4- + [18O]H- + [18O]H- + OH- + OD- = Al[18O]H[18O]HOHOD- + 4OH- -Al(OH)4- + [18O]H- + [18O]H- + OH- + OT- = Al[18O]H[18O]HOHOT- + 4OH- -Al(OH)4- + [18O]H- + [18O]H- + OD- + OH- = Al[18O]H[18O]HODOH- + 4OH- -Al(OH)4- + [18O]H- + [18O]H- + OD- + OD- = Al[18O]H[18O]HODOD- + 4OH- -Al(OH)4- + [18O]H- + [18O]H- + OD- + OT- = Al[18O]H[18O]HODOT- + 4OH- -Al(OH)4- + [18O]H- + [18O]H- + OT- + OH- = Al[18O]H[18O]HOTOH- + 4OH- -Al(OH)4- + [18O]H- + [18O]H- + OT- + OD- = Al[18O]H[18O]HOTOD- + 4OH- -Al(OH)4- + [18O]H- + [18O]D- + OH- + OH- = Al[18O]H[18O]DOHOH- + 4OH- -Al(OH)4- + [18O]H- + [18O]D- + OH- + OD- = Al[18O]H[18O]DOHOD- + 4OH- -Al(OH)4- + [18O]H- + [18O]D- + OH- + OT- = Al[18O]H[18O]DOHOT- + 4OH- -Al(OH)4- + [18O]H- + [18O]D- + OD- + OH- = Al[18O]H[18O]DODOH- + 4OH- -Al(OH)4- + [18O]H- + [18O]D- + OT- + OH- = Al[18O]H[18O]DOTOH- + 4OH- -Al(OH)4- + [18O]H- + [18O]T- + OH- + OH- = Al[18O]H[18O]TOHOH- + 4OH- -Al(OH)4- + [18O]H- + [18O]T- + OH- + OD- = Al[18O]H[18O]TOHOD- + 4OH- -Al(OH)4- + [18O]H- + [18O]T- + OD- + OH- = Al[18O]H[18O]TODOH- + 4OH- -Al(OH)4- + [18O]D- + OH- + OH- + OH- = Al[18O]DOHOHOH- + 4OH- -Al(OH)4- + [18O]D- + OH- + OH- + OD- = Al[18O]DOHOHOD- + 4OH- -Al(OH)4- + [18O]D- + OH- + OH- + OT- = Al[18O]DOHOHOT- + 4OH- -Al(OH)4- + [18O]D- + OH- + OH- + [18O]H- = Al[18O]DOHOH[18O]H- + 4OH- -Al(OH)4- + [18O]D- + OH- + OH- + [18O]D- = Al[18O]DOHOH[18O]D- + 4OH- -Al(OH)4- + [18O]D- + OH- + OH- + [18O]T- = Al[18O]DOHOH[18O]T- + 4OH- -Al(OH)4- + [18O]D- + OH- + OD- + OH- = Al[18O]DOHODOH- + 4OH- -Al(OH)4- + [18O]D- + OH- + OD- + OT- = Al[18O]DOHODOT- + 4OH- -Al(OH)4- + [18O]D- + OH- + OD- + [18O]H- = Al[18O]DOHOD[18O]H- + 4OH- -Al(OH)4- + [18O]D- + OH- + OT- + OH- = Al[18O]DOHOTOH- + 4OH- -Al(OH)4- + [18O]D- + OH- + OT- + OD- = Al[18O]DOHOTOD- + 4OH- -Al(OH)4- + [18O]D- + OH- + OT- + [18O]H- = Al[18O]DOHOT[18O]H- + 4OH- -Al(OH)4- + [18O]D- + OH- + [18O]H- + OH- = Al[18O]DOH[18O]HOH- + 4OH- -Al(OH)4- + [18O]D- + OH- + [18O]H- + OD- = Al[18O]DOH[18O]HOD- + 4OH- -Al(OH)4- + [18O]D- + OH- + [18O]H- + OT- = Al[18O]DOH[18O]HOT- + 4OH- -Al(OH)4- + [18O]D- + OH- + [18O]D- + OH- = Al[18O]DOH[18O]DOH- + 4OH- -Al(OH)4- + [18O]D- + OH- + [18O]T- + OH- = Al[18O]DOH[18O]TOH- + 4OH- -Al(OH)4- + [18O]D- + OD- + OH- + OH- = Al[18O]DODOHOH- + 4OH- -Al(OH)4- + [18O]D- + OD- + OH- + OT- = Al[18O]DODOHOT- + 4OH- -Al(OH)4- + [18O]D- + OD- + OH- + [18O]H- = Al[18O]DODOH[18O]H- + 4OH- -Al(OH)4- + [18O]D- + OD- + OT- + OH- = Al[18O]DODOTOH- + 4OH- -Al(OH)4- + [18O]D- + OD- + [18O]H- + OH- = Al[18O]DOD[18O]HOH- + 4OH- -Al(OH)4- + [18O]D- + OT- + OH- + OH- = Al[18O]DOTOHOH- + 4OH- -Al(OH)4- + [18O]D- + OT- + OH- + OD- = Al[18O]DOTOHOD- + 4OH- -Al(OH)4- + [18O]D- + OT- + OH- + [18O]H- = Al[18O]DOTOH[18O]H- + 4OH- -Al(OH)4- + [18O]D- + OT- + OD- + OH- = Al[18O]DOTODOH- + 4OH- -Al(OH)4- + [18O]D- + OT- + [18O]H- + OH- = Al[18O]DOT[18O]HOH- + 4OH- -Al(OH)4- + [18O]D- + [18O]H- + OH- + OH- = Al[18O]D[18O]HOHOH- + 4OH- -Al(OH)4- + [18O]D- + [18O]H- + OH- + OD- = Al[18O]D[18O]HOHOD- + 4OH- -Al(OH)4- + [18O]D- + [18O]H- + OH- + OT- = Al[18O]D[18O]HOHOT- + 4OH- -Al(OH)4- + [18O]D- + [18O]H- + OD- + OH- = Al[18O]D[18O]HODOH- + 4OH- -Al(OH)4- + [18O]D- + [18O]H- + OT- + OH- = Al[18O]D[18O]HOTOH- + 4OH- -Al(OH)4- + [18O]D- + [18O]D- + OH- + OH- = Al[18O]D[18O]DOHOH- + 4OH- -Al(OH)4- + [18O]D- + [18O]T- + OH- + OH- = Al[18O]D[18O]TOHOH- + 4OH- -Al(OH)4- + [18O]T- + OH- + OH- + OH- = Al[18O]TOHOHOH- + 4OH- -Al(OH)4- + [18O]T- + OH- + OH- + OD- = Al[18O]TOHOHOD- + 4OH- -Al(OH)4- + [18O]T- + OH- + OH- + [18O]H- = Al[18O]TOHOH[18O]H- + 4OH- -Al(OH)4- + [18O]T- + OH- + OH- + [18O]D- = Al[18O]TOHOH[18O]D- + 4OH- -Al(OH)4- + [18O]T- + OH- + OD- + OH- = Al[18O]TOHODOH- + 4OH- -Al(OH)4- + [18O]T- + OH- + OD- + OD- = Al[18O]TOHODOD- + 4OH- -Al(OH)4- + [18O]T- + OH- + OD- + [18O]H- = Al[18O]TOHOD[18O]H- + 4OH- -Al(OH)4- + [18O]T- + OH- + [18O]H- + OH- = Al[18O]TOH[18O]HOH- + 4OH- -Al(OH)4- + [18O]T- + OH- + [18O]H- + OD- = Al[18O]TOH[18O]HOD- + 4OH- -Al(OH)4- + [18O]T- + OH- + [18O]D- + OH- = Al[18O]TOH[18O]DOH- + 4OH- -Al(OH)4- + [18O]T- + OD- + OH- + OH- = Al[18O]TODOHOH- + 4OH- -Al(OH)4- + [18O]T- + OD- + OH- + OD- = Al[18O]TODOHOD- + 4OH- -Al(OH)4- + [18O]T- + OD- + OH- + [18O]H- = Al[18O]TODOH[18O]H- + 4OH- -Al(OH)4- + [18O]T- + OD- + OD- + OH- = Al[18O]TODODOH- + 4OH- -Al(OH)4- + [18O]T- + OD- + [18O]H- + OH- = Al[18O]TOD[18O]HOH- + 4OH- -Al(OH)4- + [18O]T- + [18O]H- + OH- + OH- = Al[18O]T[18O]HOHOH- + 4OH- -Al(OH)4- + [18O]T- + [18O]H- + OH- + OD- = Al[18O]T[18O]HOHOD- + 4OH- -Al(OH)4- + [18O]T- + [18O]H- + OD- + OH- = Al[18O]T[18O]HODOH- + 4OH- -Al(OH)4- + [18O]T- + [18O]D- + OH- + OH- = Al[18O]T[18O]DOHOH- + 4OH- +Al(OH)4- + OH- + OH- + OH- + OD- = AlOHOHOHOD- + 4 OH- +Al(OH)4- + OH- + OH- + OH- + OT- = AlOHOHOHOT- + 4 OH- +Al(OH)4- + OH- + OH- + OH- + [18O]H- = AlOHOHOH[18O]H- + 4 OH- +Al(OH)4- + OH- + OH- + OH- + [18O]D- = AlOHOHOH[18O]D- + 4 OH- +Al(OH)4- + OH- + OH- + OH- + [18O]T- = AlOHOHOH[18O]T- + 4 OH- +Al(OH)4- + OH- + OH- + OD- + OH- = AlOHOHODOH- + 4 OH- +Al(OH)4- + OH- + OH- + OD- + OD- = AlOHOHODOD- + 4 OH- +Al(OH)4- + OH- + OH- + OD- + OT- = AlOHOHODOT- + 4 OH- +Al(OH)4- + OH- + OH- + OD- + [18O]H- = AlOHOHOD[18O]H- + 4 OH- +Al(OH)4- + OH- + OH- + OD- + [18O]D- = AlOHOHOD[18O]D- + 4 OH- +Al(OH)4- + OH- + OH- + OD- + [18O]T- = AlOHOHOD[18O]T- + 4 OH- +Al(OH)4- + OH- + OH- + OT- + OH- = AlOHOHOTOH- + 4 OH- +Al(OH)4- + OH- + OH- + OT- + OD- = AlOHOHOTOD- + 4 OH- +Al(OH)4- + OH- + OH- + OT- + [18O]H- = AlOHOHOT[18O]H- + 4 OH- +Al(OH)4- + OH- + OH- + OT- + [18O]D- = AlOHOHOT[18O]D- + 4 OH- +Al(OH)4- + OH- + OH- + [18O]H- + OH- = AlOHOH[18O]HOH- + 4 OH- +Al(OH)4- + OH- + OH- + [18O]H- + OD- = AlOHOH[18O]HOD- + 4 OH- +Al(OH)4- + OH- + OH- + [18O]H- + OT- = AlOHOH[18O]HOT- + 4 OH- +Al(OH)4- + OH- + OH- + [18O]H- + [18O]H- = AlOHOH[18O]H[18O]H- + 4 OH- +Al(OH)4- + OH- + OH- + [18O]H- + [18O]D- = AlOHOH[18O]H[18O]D- + 4 OH- +Al(OH)4- + OH- + OH- + [18O]H- + [18O]T- = AlOHOH[18O]H[18O]T- + 4 OH- +Al(OH)4- + OH- + OH- + [18O]D- + OH- = AlOHOH[18O]DOH- + 4 OH- +Al(OH)4- + OH- + OH- + [18O]D- + OD- = AlOHOH[18O]DOD- + 4 OH- +Al(OH)4- + OH- + OH- + [18O]D- + OT- = AlOHOH[18O]DOT- + 4 OH- +Al(OH)4- + OH- + OH- + [18O]D- + [18O]H- = AlOHOH[18O]D[18O]H- + 4 OH- +Al(OH)4- + OH- + OH- + [18O]D- + [18O]D- = AlOHOH[18O]D[18O]D- + 4 OH- +Al(OH)4- + OH- + OH- + [18O]D- + [18O]T- = AlOHOH[18O]D[18O]T- + 4 OH- +Al(OH)4- + OH- + OH- + [18O]T- + OH- = AlOHOH[18O]TOH- + 4 OH- +Al(OH)4- + OH- + OH- + [18O]T- + OD- = AlOHOH[18O]TOD- + 4 OH- +Al(OH)4- + OH- + OH- + [18O]T- + [18O]H- = AlOHOH[18O]T[18O]H- + 4 OH- +Al(OH)4- + OH- + OH- + [18O]T- + [18O]D- = AlOHOH[18O]T[18O]D- + 4 OH- +Al(OH)4- + OH- + OD- + OH- + OH- = AlOHODOHOH- + 4 OH- +Al(OH)4- + OH- + OD- + OH- + OD- = AlOHODOHOD- + 4 OH- +Al(OH)4- + OH- + OD- + OH- + OT- = AlOHODOHOT- + 4 OH- +Al(OH)4- + OH- + OD- + OH- + [18O]H- = AlOHODOH[18O]H- + 4 OH- +Al(OH)4- + OH- + OD- + OH- + [18O]D- = AlOHODOH[18O]D- + 4 OH- +Al(OH)4- + OH- + OD- + OH- + [18O]T- = AlOHODOH[18O]T- + 4 OH- +Al(OH)4- + OH- + OD- + OD- + OH- = AlOHODODOH- + 4 OH- +Al(OH)4- + OH- + OD- + OD- + OT- = AlOHODODOT- + 4 OH- +Al(OH)4- + OH- + OD- + OD- + [18O]H- = AlOHODOD[18O]H- + 4 OH- +Al(OH)4- + OH- + OD- + OD- + [18O]T- = AlOHODOD[18O]T- + 4 OH- +Al(OH)4- + OH- + OD- + OT- + OH- = AlOHODOTOH- + 4 OH- +Al(OH)4- + OH- + OD- + OT- + OD- = AlOHODOTOD- + 4 OH- +Al(OH)4- + OH- + OD- + OT- + [18O]H- = AlOHODOT[18O]H- + 4 OH- +Al(OH)4- + OH- + OD- + OT- + [18O]D- = AlOHODOT[18O]D- + 4 OH- +Al(OH)4- + OH- + OD- + [18O]H- + OH- = AlOHOD[18O]HOH- + 4 OH- +Al(OH)4- + OH- + OD- + [18O]H- + OD- = AlOHOD[18O]HOD- + 4 OH- +Al(OH)4- + OH- + OD- + [18O]H- + OT- = AlOHOD[18O]HOT- + 4 OH- +Al(OH)4- + OH- + OD- + [18O]H- + [18O]H- = AlOHOD[18O]H[18O]H- + 4 OH- +Al(OH)4- + OH- + OD- + [18O]H- + [18O]D- = AlOHOD[18O]H[18O]D- + 4 OH- +Al(OH)4- + OH- + OD- + [18O]H- + [18O]T- = AlOHOD[18O]H[18O]T- + 4 OH- +Al(OH)4- + OH- + OD- + [18O]D- + OH- = AlOHOD[18O]DOH- + 4 OH- +Al(OH)4- + OH- + OD- + [18O]D- + OT- = AlOHOD[18O]DOT- + 4 OH- +Al(OH)4- + OH- + OD- + [18O]D- + [18O]H- = AlOHOD[18O]D[18O]H- + 4 OH- +Al(OH)4- + OH- + OD- + [18O]T- + OH- = AlOHOD[18O]TOH- + 4 OH- +Al(OH)4- + OH- + OD- + [18O]T- + OD- = AlOHOD[18O]TOD- + 4 OH- +Al(OH)4- + OH- + OD- + [18O]T- + [18O]H- = AlOHOD[18O]T[18O]H- + 4 OH- +Al(OH)4- + OH- + OT- + OH- + OH- = AlOHOTOHOH- + 4 OH- +Al(OH)4- + OH- + OT- + OH- + OD- = AlOHOTOHOD- + 4 OH- +Al(OH)4- + OH- + OT- + OH- + [18O]H- = AlOHOTOH[18O]H- + 4 OH- +Al(OH)4- + OH- + OT- + OH- + [18O]D- = AlOHOTOH[18O]D- + 4 OH- +Al(OH)4- + OH- + OT- + OD- + OH- = AlOHOTODOH- + 4 OH- +Al(OH)4- + OH- + OT- + OD- + OD- = AlOHOTODOD- + 4 OH- +Al(OH)4- + OH- + OT- + OD- + [18O]H- = AlOHOTOD[18O]H- + 4 OH- +Al(OH)4- + OH- + OT- + OD- + [18O]D- = AlOHOTOD[18O]D- + 4 OH- +Al(OH)4- + OH- + OT- + [18O]H- + OH- = AlOHOT[18O]HOH- + 4 OH- +Al(OH)4- + OH- + OT- + [18O]H- + OD- = AlOHOT[18O]HOD- + 4 OH- +Al(OH)4- + OH- + OT- + [18O]H- + [18O]H- = AlOHOT[18O]H[18O]H- + 4 OH- +Al(OH)4- + OH- + OT- + [18O]H- + [18O]D- = AlOHOT[18O]H[18O]D- + 4 OH- +Al(OH)4- + OH- + OT- + [18O]D- + OH- = AlOHOT[18O]DOH- + 4 OH- +Al(OH)4- + OH- + OT- + [18O]D- + OD- = AlOHOT[18O]DOD- + 4 OH- +Al(OH)4- + OH- + OT- + [18O]D- + [18O]H- = AlOHOT[18O]D[18O]H- + 4 OH- +Al(OH)4- + OH- + [18O]H- + OH- + OH- = AlOH[18O]HOHOH- + 4 OH- +Al(OH)4- + OH- + [18O]H- + OH- + OD- = AlOH[18O]HOHOD- + 4 OH- +Al(OH)4- + OH- + [18O]H- + OH- + OT- = AlOH[18O]HOHOT- + 4 OH- +Al(OH)4- + OH- + [18O]H- + OH- + [18O]H- = AlOH[18O]HOH[18O]H- + 4 OH- +Al(OH)4- + OH- + [18O]H- + OH- + [18O]D- = AlOH[18O]HOH[18O]D- + 4 OH- +Al(OH)4- + OH- + [18O]H- + OH- + [18O]T- = AlOH[18O]HOH[18O]T- + 4 OH- +Al(OH)4- + OH- + [18O]H- + OD- + OH- = AlOH[18O]HODOH- + 4 OH- +Al(OH)4- + OH- + [18O]H- + OD- + OD- = AlOH[18O]HODOD- + 4 OH- +Al(OH)4- + OH- + [18O]H- + OD- + OT- = AlOH[18O]HODOT- + 4 OH- +Al(OH)4- + OH- + [18O]H- + OD- + [18O]H- = AlOH[18O]HOD[18O]H- + 4 OH- +Al(OH)4- + OH- + [18O]H- + OD- + [18O]D- = AlOH[18O]HOD[18O]D- + 4 OH- +Al(OH)4- + OH- + [18O]H- + OD- + [18O]T- = AlOH[18O]HOD[18O]T- + 4 OH- +Al(OH)4- + OH- + [18O]H- + OT- + OH- = AlOH[18O]HOTOH- + 4 OH- +Al(OH)4- + OH- + [18O]H- + OT- + OD- = AlOH[18O]HOTOD- + 4 OH- +Al(OH)4- + OH- + [18O]H- + OT- + [18O]H- = AlOH[18O]HOT[18O]H- + 4 OH- +Al(OH)4- + OH- + [18O]H- + OT- + [18O]D- = AlOH[18O]HOT[18O]D- + 4 OH- +Al(OH)4- + OH- + [18O]H- + [18O]H- + OH- = AlOH[18O]H[18O]HOH- + 4 OH- +Al(OH)4- + OH- + [18O]H- + [18O]H- + OD- = AlOH[18O]H[18O]HOD- + 4 OH- +Al(OH)4- + OH- + [18O]H- + [18O]H- + OT- = AlOH[18O]H[18O]HOT- + 4 OH- +Al(OH)4- + OH- + [18O]H- + [18O]D- + OH- = AlOH[18O]H[18O]DOH- + 4 OH- +Al(OH)4- + OH- + [18O]H- + [18O]D- + OD- = AlOH[18O]H[18O]DOD- + 4 OH- +Al(OH)4- + OH- + [18O]H- + [18O]D- + OT- = AlOH[18O]H[18O]DOT- + 4 OH- +Al(OH)4- + OH- + [18O]H- + [18O]T- + OH- = AlOH[18O]H[18O]TOH- + 4 OH- +Al(OH)4- + OH- + [18O]H- + [18O]T- + OD- = AlOH[18O]H[18O]TOD- + 4 OH- +Al(OH)4- + OH- + [18O]D- + OH- + OH- = AlOH[18O]DOHOH- + 4 OH- +Al(OH)4- + OH- + [18O]D- + OH- + OD- = AlOH[18O]DOHOD- + 4 OH- +Al(OH)4- + OH- + [18O]D- + OH- + OT- = AlOH[18O]DOHOT- + 4 OH- +Al(OH)4- + OH- + [18O]D- + OH- + [18O]H- = AlOH[18O]DOH[18O]H- + 4 OH- +Al(OH)4- + OH- + [18O]D- + OH- + [18O]D- = AlOH[18O]DOH[18O]D- + 4 OH- +Al(OH)4- + OH- + [18O]D- + OH- + [18O]T- = AlOH[18O]DOH[18O]T- + 4 OH- +Al(OH)4- + OH- + [18O]D- + OD- + OH- = AlOH[18O]DODOH- + 4 OH- +Al(OH)4- + OH- + [18O]D- + OD- + OT- = AlOH[18O]DODOT- + 4 OH- +Al(OH)4- + OH- + [18O]D- + OD- + [18O]H- = AlOH[18O]DOD[18O]H- + 4 OH- +Al(OH)4- + OH- + [18O]D- + OT- + OH- = AlOH[18O]DOTOH- + 4 OH- +Al(OH)4- + OH- + [18O]D- + OT- + OD- = AlOH[18O]DOTOD- + 4 OH- +Al(OH)4- + OH- + [18O]D- + OT- + [18O]H- = AlOH[18O]DOT[18O]H- + 4 OH- +Al(OH)4- + OH- + [18O]D- + [18O]H- + OH- = AlOH[18O]D[18O]HOH- + 4 OH- +Al(OH)4- + OH- + [18O]D- + [18O]H- + OD- = AlOH[18O]D[18O]HOD- + 4 OH- +Al(OH)4- + OH- + [18O]D- + [18O]H- + OT- = AlOH[18O]D[18O]HOT- + 4 OH- +Al(OH)4- + OH- + [18O]D- + [18O]D- + OH- = AlOH[18O]D[18O]DOH- + 4 OH- +Al(OH)4- + OH- + [18O]D- + [18O]T- + OH- = AlOH[18O]D[18O]TOH- + 4 OH- +Al(OH)4- + OH- + [18O]T- + OH- + OH- = AlOH[18O]TOHOH- + 4 OH- +Al(OH)4- + OH- + [18O]T- + OH- + OD- = AlOH[18O]TOHOD- + 4 OH- +Al(OH)4- + OH- + [18O]T- + OH- + [18O]H- = AlOH[18O]TOH[18O]H- + 4 OH- +Al(OH)4- + OH- + [18O]T- + OH- + [18O]D- = AlOH[18O]TOH[18O]D- + 4 OH- +Al(OH)4- + OH- + [18O]T- + OD- + OH- = AlOH[18O]TODOH- + 4 OH- +Al(OH)4- + OH- + [18O]T- + OD- + OD- = AlOH[18O]TODOD- + 4 OH- +Al(OH)4- + OH- + [18O]T- + OD- + [18O]H- = AlOH[18O]TOD[18O]H- + 4 OH- +Al(OH)4- + OH- + [18O]T- + [18O]H- + OH- = AlOH[18O]T[18O]HOH- + 4 OH- +Al(OH)4- + OH- + [18O]T- + [18O]H- + OD- = AlOH[18O]T[18O]HOD- + 4 OH- +Al(OH)4- + OH- + [18O]T- + [18O]D- + OH- = AlOH[18O]T[18O]DOH- + 4 OH- +Al(OH)4- + OD- + OH- + OH- + OH- = AlODOHOHOH- + 4 OH- +Al(OH)4- + OD- + OH- + OH- + OD- = AlODOHOHOD- + 4 OH- +Al(OH)4- + OD- + OH- + OH- + OT- = AlODOHOHOT- + 4 OH- +Al(OH)4- + OD- + OH- + OH- + [18O]H- = AlODOHOH[18O]H- + 4 OH- +Al(OH)4- + OD- + OH- + OH- + [18O]D- = AlODOHOH[18O]D- + 4 OH- +Al(OH)4- + OD- + OH- + OH- + [18O]T- = AlODOHOH[18O]T- + 4 OH- +Al(OH)4- + OD- + OH- + OD- + OH- = AlODOHODOH- + 4 OH- +Al(OH)4- + OD- + OH- + OD- + OT- = AlODOHODOT- + 4 OH- +Al(OH)4- + OD- + OH- + OD- + [18O]H- = AlODOHOD[18O]H- + 4 OH- +Al(OH)4- + OD- + OH- + OD- + [18O]T- = AlODOHOD[18O]T- + 4 OH- +Al(OH)4- + OD- + OH- + OT- + OH- = AlODOHOTOH- + 4 OH- +Al(OH)4- + OD- + OH- + OT- + OD- = AlODOHOTOD- + 4 OH- +Al(OH)4- + OD- + OH- + OT- + [18O]H- = AlODOHOT[18O]H- + 4 OH- +Al(OH)4- + OD- + OH- + OT- + [18O]D- = AlODOHOT[18O]D- + 4 OH- +Al(OH)4- + OD- + OH- + [18O]H- + OH- = AlODOH[18O]HOH- + 4 OH- +Al(OH)4- + OD- + OH- + [18O]H- + OD- = AlODOH[18O]HOD- + 4 OH- +Al(OH)4- + OD- + OH- + [18O]H- + OT- = AlODOH[18O]HOT- + 4 OH- +Al(OH)4- + OD- + OH- + [18O]H- + [18O]H- = AlODOH[18O]H[18O]H- + 4 OH- +Al(OH)4- + OD- + OH- + [18O]H- + [18O]D- = AlODOH[18O]H[18O]D- + 4 OH- +Al(OH)4- + OD- + OH- + [18O]H- + [18O]T- = AlODOH[18O]H[18O]T- + 4 OH- +Al(OH)4- + OD- + OH- + [18O]D- + OH- = AlODOH[18O]DOH- + 4 OH- +Al(OH)4- + OD- + OH- + [18O]D- + OT- = AlODOH[18O]DOT- + 4 OH- +Al(OH)4- + OD- + OH- + [18O]D- + [18O]H- = AlODOH[18O]D[18O]H- + 4 OH- +Al(OH)4- + OD- + OH- + [18O]T- + OH- = AlODOH[18O]TOH- + 4 OH- +Al(OH)4- + OD- + OH- + [18O]T- + OD- = AlODOH[18O]TOD- + 4 OH- +Al(OH)4- + OD- + OH- + [18O]T- + [18O]H- = AlODOH[18O]T[18O]H- + 4 OH- +Al(OH)4- + OD- + OD- + OH- + OH- = AlODODOHOH- + 4 OH- +Al(OH)4- + OD- + OD- + OH- + OT- = AlODODOHOT- + 4 OH- +Al(OH)4- + OD- + OD- + OH- + [18O]H- = AlODODOH[18O]H- + 4 OH- +Al(OH)4- + OD- + OD- + OH- + [18O]T- = AlODODOH[18O]T- + 4 OH- +Al(OH)4- + OD- + OD- + OT- + OH- = AlODODOTOH- + 4 OH- +Al(OH)4- + OD- + OD- + OT- + [18O]H- = AlODODOT[18O]H- + 4 OH- +Al(OH)4- + OD- + OD- + [18O]H- + OH- = AlODOD[18O]HOH- + 4 OH- +Al(OH)4- + OD- + OD- + [18O]H- + OT- = AlODOD[18O]HOT- + 4 OH- +Al(OH)4- + OD- + OD- + [18O]H- + [18O]H- = AlODOD[18O]H[18O]H- + 4 OH- +Al(OH)4- + OD- + OD- + [18O]T- + OH- = AlODOD[18O]TOH- + 4 OH- +Al(OH)4- + OD- + OT- + OH- + OH- = AlODOTOHOH- + 4 OH- +Al(OH)4- + OD- + OT- + OH- + OD- = AlODOTOHOD- + 4 OH- +Al(OH)4- + OD- + OT- + OH- + [18O]H- = AlODOTOH[18O]H- + 4 OH- +Al(OH)4- + OD- + OT- + OH- + [18O]D- = AlODOTOH[18O]D- + 4 OH- +Al(OH)4- + OD- + OT- + OD- + OH- = AlODOTODOH- + 4 OH- +Al(OH)4- + OD- + OT- + OD- + [18O]H- = AlODOTOD[18O]H- + 4 OH- +Al(OH)4- + OD- + OT- + [18O]H- + OH- = AlODOT[18O]HOH- + 4 OH- +Al(OH)4- + OD- + OT- + [18O]H- + OD- = AlODOT[18O]HOD- + 4 OH- +Al(OH)4- + OD- + OT- + [18O]H- + [18O]H- = AlODOT[18O]H[18O]H- + 4 OH- +Al(OH)4- + OD- + OT- + [18O]D- + OH- = AlODOT[18O]DOH- + 4 OH- +Al(OH)4- + OD- + [18O]H- + OH- + OH- = AlOD[18O]HOHOH- + 4 OH- +Al(OH)4- + OD- + [18O]H- + OH- + OD- = AlOD[18O]HOHOD- + 4 OH- +Al(OH)4- + OD- + [18O]H- + OH- + OT- = AlOD[18O]HOHOT- + 4 OH- +Al(OH)4- + OD- + [18O]H- + OH- + [18O]H- = AlOD[18O]HOH[18O]H- + 4 OH- +Al(OH)4- + OD- + [18O]H- + OH- + [18O]D- = AlOD[18O]HOH[18O]D- + 4 OH- +Al(OH)4- + OD- + [18O]H- + OH- + [18O]T- = AlOD[18O]HOH[18O]T- + 4 OH- +Al(OH)4- + OD- + [18O]H- + OD- + OH- = AlOD[18O]HODOH- + 4 OH- +Al(OH)4- + OD- + [18O]H- + OD- + OT- = AlOD[18O]HODOT- + 4 OH- +Al(OH)4- + OD- + [18O]H- + OD- + [18O]H- = AlOD[18O]HOD[18O]H- + 4 OH- +Al(OH)4- + OD- + [18O]H- + OT- + OH- = AlOD[18O]HOTOH- + 4 OH- +Al(OH)4- + OD- + [18O]H- + OT- + OD- = AlOD[18O]HOTOD- + 4 OH- +Al(OH)4- + OD- + [18O]H- + OT- + [18O]H- = AlOD[18O]HOT[18O]H- + 4 OH- +Al(OH)4- + OD- + [18O]H- + [18O]H- + OH- = AlOD[18O]H[18O]HOH- + 4 OH- +Al(OH)4- + OD- + [18O]H- + [18O]H- + OD- = AlOD[18O]H[18O]HOD- + 4 OH- +Al(OH)4- + OD- + [18O]H- + [18O]H- + OT- = AlOD[18O]H[18O]HOT- + 4 OH- +Al(OH)4- + OD- + [18O]H- + [18O]D- + OH- = AlOD[18O]H[18O]DOH- + 4 OH- +Al(OH)4- + OD- + [18O]H- + [18O]T- + OH- = AlOD[18O]H[18O]TOH- + 4 OH- +Al(OH)4- + OD- + [18O]D- + OH- + OH- = AlOD[18O]DOHOH- + 4 OH- +Al(OH)4- + OD- + [18O]D- + OH- + OT- = AlOD[18O]DOHOT- + 4 OH- +Al(OH)4- + OD- + [18O]D- + OH- + [18O]H- = AlOD[18O]DOH[18O]H- + 4 OH- +Al(OH)4- + OD- + [18O]D- + OT- + OH- = AlOD[18O]DOTOH- + 4 OH- +Al(OH)4- + OD- + [18O]D- + [18O]H- + OH- = AlOD[18O]D[18O]HOH- + 4 OH- +Al(OH)4- + OD- + [18O]T- + OH- + OH- = AlOD[18O]TOHOH- + 4 OH- +Al(OH)4- + OD- + [18O]T- + OH- + OD- = AlOD[18O]TOHOD- + 4 OH- +Al(OH)4- + OD- + [18O]T- + OH- + [18O]H- = AlOD[18O]TOH[18O]H- + 4 OH- +Al(OH)4- + OD- + [18O]T- + OD- + OH- = AlOD[18O]TODOH- + 4 OH- +Al(OH)4- + OD- + [18O]T- + [18O]H- + OH- = AlOD[18O]T[18O]HOH- + 4 OH- +Al(OH)4- + OT- + OH- + OH- + OH- = AlOTOHOHOH- + 4 OH- +Al(OH)4- + OT- + OH- + OH- + OD- = AlOTOHOHOD- + 4 OH- +Al(OH)4- + OT- + OH- + OH- + [18O]H- = AlOTOHOH[18O]H- + 4 OH- +Al(OH)4- + OT- + OH- + OH- + [18O]D- = AlOTOHOH[18O]D- + 4 OH- +Al(OH)4- + OT- + OH- + OD- + OH- = AlOTOHODOH- + 4 OH- +Al(OH)4- + OT- + OH- + OD- + OD- = AlOTOHODOD- + 4 OH- +Al(OH)4- + OT- + OH- + OD- + [18O]H- = AlOTOHOD[18O]H- + 4 OH- +Al(OH)4- + OT- + OH- + OD- + [18O]D- = AlOTOHOD[18O]D- + 4 OH- +Al(OH)4- + OT- + OH- + [18O]H- + OH- = AlOTOH[18O]HOH- + 4 OH- +Al(OH)4- + OT- + OH- + [18O]H- + OD- = AlOTOH[18O]HOD- + 4 OH- +Al(OH)4- + OT- + OH- + [18O]H- + [18O]H- = AlOTOH[18O]H[18O]H- + 4 OH- +Al(OH)4- + OT- + OH- + [18O]H- + [18O]D- = AlOTOH[18O]H[18O]D- + 4 OH- +Al(OH)4- + OT- + OH- + [18O]D- + OH- = AlOTOH[18O]DOH- + 4 OH- +Al(OH)4- + OT- + OH- + [18O]D- + OD- = AlOTOH[18O]DOD- + 4 OH- +Al(OH)4- + OT- + OH- + [18O]D- + [18O]H- = AlOTOH[18O]D[18O]H- + 4 OH- +Al(OH)4- + OT- + OD- + OH- + OH- = AlOTODOHOH- + 4 OH- +Al(OH)4- + OT- + OD- + OH- + OD- = AlOTODOHOD- + 4 OH- +Al(OH)4- + OT- + OD- + OH- + [18O]H- = AlOTODOH[18O]H- + 4 OH- +Al(OH)4- + OT- + OD- + OH- + [18O]D- = AlOTODOH[18O]D- + 4 OH- +Al(OH)4- + OT- + OD- + OD- + OH- = AlOTODODOH- + 4 OH- +Al(OH)4- + OT- + OD- + OD- + [18O]H- = AlOTODOD[18O]H- + 4 OH- +Al(OH)4- + OT- + OD- + [18O]H- + OH- = AlOTOD[18O]HOH- + 4 OH- +Al(OH)4- + OT- + OD- + [18O]H- + OD- = AlOTOD[18O]HOD- + 4 OH- +Al(OH)4- + OT- + OD- + [18O]H- + [18O]H- = AlOTOD[18O]H[18O]H- + 4 OH- +Al(OH)4- + OT- + OD- + [18O]D- + OH- = AlOTOD[18O]DOH- + 4 OH- +Al(OH)4- + OT- + [18O]H- + OH- + OH- = AlOT[18O]HOHOH- + 4 OH- +Al(OH)4- + OT- + [18O]H- + OH- + OD- = AlOT[18O]HOHOD- + 4 OH- +Al(OH)4- + OT- + [18O]H- + OH- + [18O]H- = AlOT[18O]HOH[18O]H- + 4 OH- +Al(OH)4- + OT- + [18O]H- + OH- + [18O]D- = AlOT[18O]HOH[18O]D- + 4 OH- +Al(OH)4- + OT- + [18O]H- + OD- + OH- = AlOT[18O]HODOH- + 4 OH- +Al(OH)4- + OT- + [18O]H- + OD- + OD- = AlOT[18O]HODOD- + 4 OH- +Al(OH)4- + OT- + [18O]H- + OD- + [18O]H- = AlOT[18O]HOD[18O]H- + 4 OH- +Al(OH)4- + OT- + [18O]H- + [18O]H- + OH- = AlOT[18O]H[18O]HOH- + 4 OH- +Al(OH)4- + OT- + [18O]H- + [18O]H- + OD- = AlOT[18O]H[18O]HOD- + 4 OH- +Al(OH)4- + OT- + [18O]H- + [18O]D- + OH- = AlOT[18O]H[18O]DOH- + 4 OH- +Al(OH)4- + OT- + [18O]D- + OH- + OH- = AlOT[18O]DOHOH- + 4 OH- +Al(OH)4- + OT- + [18O]D- + OH- + OD- = AlOT[18O]DOHOD- + 4 OH- +Al(OH)4- + OT- + [18O]D- + OH- + [18O]H- = AlOT[18O]DOH[18O]H- + 4 OH- +Al(OH)4- + OT- + [18O]D- + OD- + OH- = AlOT[18O]DODOH- + 4 OH- +Al(OH)4- + OT- + [18O]D- + [18O]H- + OH- = AlOT[18O]D[18O]HOH- + 4 OH- +Al(OH)4- + [18O]H- + OH- + OH- + OH- = Al[18O]HOHOHOH- + 4 OH- +Al(OH)4- + [18O]H- + OH- + OH- + OD- = Al[18O]HOHOHOD- + 4 OH- +Al(OH)4- + [18O]H- + OH- + OH- + OT- = Al[18O]HOHOHOT- + 4 OH- +Al(OH)4- + [18O]H- + OH- + OH- + [18O]H- = Al[18O]HOHOH[18O]H- + 4 OH- +Al(OH)4- + [18O]H- + OH- + OH- + [18O]D- = Al[18O]HOHOH[18O]D- + 4 OH- +Al(OH)4- + [18O]H- + OH- + OH- + [18O]T- = Al[18O]HOHOH[18O]T- + 4 OH- +Al(OH)4- + [18O]H- + OH- + OD- + OH- = Al[18O]HOHODOH- + 4 OH- +Al(OH)4- + [18O]H- + OH- + OD- + OD- = Al[18O]HOHODOD- + 4 OH- +Al(OH)4- + [18O]H- + OH- + OD- + OT- = Al[18O]HOHODOT- + 4 OH- +Al(OH)4- + [18O]H- + OH- + OD- + [18O]H- = Al[18O]HOHOD[18O]H- + 4 OH- +Al(OH)4- + [18O]H- + OH- + OD- + [18O]D- = Al[18O]HOHOD[18O]D- + 4 OH- +Al(OH)4- + [18O]H- + OH- + OD- + [18O]T- = Al[18O]HOHOD[18O]T- + 4 OH- +Al(OH)4- + [18O]H- + OH- + OT- + OH- = Al[18O]HOHOTOH- + 4 OH- +Al(OH)4- + [18O]H- + OH- + OT- + OD- = Al[18O]HOHOTOD- + 4 OH- +Al(OH)4- + [18O]H- + OH- + OT- + [18O]H- = Al[18O]HOHOT[18O]H- + 4 OH- +Al(OH)4- + [18O]H- + OH- + OT- + [18O]D- = Al[18O]HOHOT[18O]D- + 4 OH- +Al(OH)4- + [18O]H- + OH- + [18O]H- + OH- = Al[18O]HOH[18O]HOH- + 4 OH- +Al(OH)4- + [18O]H- + OH- + [18O]H- + OD- = Al[18O]HOH[18O]HOD- + 4 OH- +Al(OH)4- + [18O]H- + OH- + [18O]H- + OT- = Al[18O]HOH[18O]HOT- + 4 OH- +Al(OH)4- + [18O]H- + OH- + [18O]D- + OH- = Al[18O]HOH[18O]DOH- + 4 OH- +Al(OH)4- + [18O]H- + OH- + [18O]D- + OD- = Al[18O]HOH[18O]DOD- + 4 OH- +Al(OH)4- + [18O]H- + OH- + [18O]D- + OT- = Al[18O]HOH[18O]DOT- + 4 OH- +Al(OH)4- + [18O]H- + OH- + [18O]T- + OH- = Al[18O]HOH[18O]TOH- + 4 OH- +Al(OH)4- + [18O]H- + OH- + [18O]T- + OD- = Al[18O]HOH[18O]TOD- + 4 OH- +Al(OH)4- + [18O]H- + OD- + OH- + OH- = Al[18O]HODOHOH- + 4 OH- +Al(OH)4- + [18O]H- + OD- + OH- + OD- = Al[18O]HODOHOD- + 4 OH- +Al(OH)4- + [18O]H- + OD- + OH- + OT- = Al[18O]HODOHOT- + 4 OH- +Al(OH)4- + [18O]H- + OD- + OH- + [18O]H- = Al[18O]HODOH[18O]H- + 4 OH- +Al(OH)4- + [18O]H- + OD- + OH- + [18O]D- = Al[18O]HODOH[18O]D- + 4 OH- +Al(OH)4- + [18O]H- + OD- + OH- + [18O]T- = Al[18O]HODOH[18O]T- + 4 OH- +Al(OH)4- + [18O]H- + OD- + OD- + OH- = Al[18O]HODODOH- + 4 OH- +Al(OH)4- + [18O]H- + OD- + OD- + OT- = Al[18O]HODODOT- + 4 OH- +Al(OH)4- + [18O]H- + OD- + OD- + [18O]H- = Al[18O]HODOD[18O]H- + 4 OH- +Al(OH)4- + [18O]H- + OD- + OT- + OH- = Al[18O]HODOTOH- + 4 OH- +Al(OH)4- + [18O]H- + OD- + OT- + OD- = Al[18O]HODOTOD- + 4 OH- +Al(OH)4- + [18O]H- + OD- + OT- + [18O]H- = Al[18O]HODOT[18O]H- + 4 OH- +Al(OH)4- + [18O]H- + OD- + [18O]H- + OH- = Al[18O]HOD[18O]HOH- + 4 OH- +Al(OH)4- + [18O]H- + OD- + [18O]H- + OD- = Al[18O]HOD[18O]HOD- + 4 OH- +Al(OH)4- + [18O]H- + OD- + [18O]H- + OT- = Al[18O]HOD[18O]HOT- + 4 OH- +Al(OH)4- + [18O]H- + OD- + [18O]D- + OH- = Al[18O]HOD[18O]DOH- + 4 OH- +Al(OH)4- + [18O]H- + OD- + [18O]T- + OH- = Al[18O]HOD[18O]TOH- + 4 OH- +Al(OH)4- + [18O]H- + OT- + OH- + OH- = Al[18O]HOTOHOH- + 4 OH- +Al(OH)4- + [18O]H- + OT- + OH- + OD- = Al[18O]HOTOHOD- + 4 OH- +Al(OH)4- + [18O]H- + OT- + OH- + [18O]H- = Al[18O]HOTOH[18O]H- + 4 OH- +Al(OH)4- + [18O]H- + OT- + OH- + [18O]D- = Al[18O]HOTOH[18O]D- + 4 OH- +Al(OH)4- + [18O]H- + OT- + OD- + OH- = Al[18O]HOTODOH- + 4 OH- +Al(OH)4- + [18O]H- + OT- + OD- + OD- = Al[18O]HOTODOD- + 4 OH- +Al(OH)4- + [18O]H- + OT- + OD- + [18O]H- = Al[18O]HOTOD[18O]H- + 4 OH- +Al(OH)4- + [18O]H- + OT- + [18O]H- + OH- = Al[18O]HOT[18O]HOH- + 4 OH- +Al(OH)4- + [18O]H- + OT- + [18O]H- + OD- = Al[18O]HOT[18O]HOD- + 4 OH- +Al(OH)4- + [18O]H- + OT- + [18O]D- + OH- = Al[18O]HOT[18O]DOH- + 4 OH- +Al(OH)4- + [18O]H- + [18O]H- + OH- + OH- = Al[18O]H[18O]HOHOH- + 4 OH- +Al(OH)4- + [18O]H- + [18O]H- + OH- + OD- = Al[18O]H[18O]HOHOD- + 4 OH- +Al(OH)4- + [18O]H- + [18O]H- + OH- + OT- = Al[18O]H[18O]HOHOT- + 4 OH- +Al(OH)4- + [18O]H- + [18O]H- + OD- + OH- = Al[18O]H[18O]HODOH- + 4 OH- +Al(OH)4- + [18O]H- + [18O]H- + OD- + OD- = Al[18O]H[18O]HODOD- + 4 OH- +Al(OH)4- + [18O]H- + [18O]H- + OD- + OT- = Al[18O]H[18O]HODOT- + 4 OH- +Al(OH)4- + [18O]H- + [18O]H- + OT- + OH- = Al[18O]H[18O]HOTOH- + 4 OH- +Al(OH)4- + [18O]H- + [18O]H- + OT- + OD- = Al[18O]H[18O]HOTOD- + 4 OH- +Al(OH)4- + [18O]H- + [18O]D- + OH- + OH- = Al[18O]H[18O]DOHOH- + 4 OH- +Al(OH)4- + [18O]H- + [18O]D- + OH- + OD- = Al[18O]H[18O]DOHOD- + 4 OH- +Al(OH)4- + [18O]H- + [18O]D- + OH- + OT- = Al[18O]H[18O]DOHOT- + 4 OH- +Al(OH)4- + [18O]H- + [18O]D- + OD- + OH- = Al[18O]H[18O]DODOH- + 4 OH- +Al(OH)4- + [18O]H- + [18O]D- + OT- + OH- = Al[18O]H[18O]DOTOH- + 4 OH- +Al(OH)4- + [18O]H- + [18O]T- + OH- + OH- = Al[18O]H[18O]TOHOH- + 4 OH- +Al(OH)4- + [18O]H- + [18O]T- + OH- + OD- = Al[18O]H[18O]TOHOD- + 4 OH- +Al(OH)4- + [18O]H- + [18O]T- + OD- + OH- = Al[18O]H[18O]TODOH- + 4 OH- +Al(OH)4- + [18O]D- + OH- + OH- + OH- = Al[18O]DOHOHOH- + 4 OH- +Al(OH)4- + [18O]D- + OH- + OH- + OD- = Al[18O]DOHOHOD- + 4 OH- +Al(OH)4- + [18O]D- + OH- + OH- + OT- = Al[18O]DOHOHOT- + 4 OH- +Al(OH)4- + [18O]D- + OH- + OH- + [18O]H- = Al[18O]DOHOH[18O]H- + 4 OH- +Al(OH)4- + [18O]D- + OH- + OH- + [18O]D- = Al[18O]DOHOH[18O]D- + 4 OH- +Al(OH)4- + [18O]D- + OH- + OH- + [18O]T- = Al[18O]DOHOH[18O]T- + 4 OH- +Al(OH)4- + [18O]D- + OH- + OD- + OH- = Al[18O]DOHODOH- + 4 OH- +Al(OH)4- + [18O]D- + OH- + OD- + OT- = Al[18O]DOHODOT- + 4 OH- +Al(OH)4- + [18O]D- + OH- + OD- + [18O]H- = Al[18O]DOHOD[18O]H- + 4 OH- +Al(OH)4- + [18O]D- + OH- + OT- + OH- = Al[18O]DOHOTOH- + 4 OH- +Al(OH)4- + [18O]D- + OH- + OT- + OD- = Al[18O]DOHOTOD- + 4 OH- +Al(OH)4- + [18O]D- + OH- + OT- + [18O]H- = Al[18O]DOHOT[18O]H- + 4 OH- +Al(OH)4- + [18O]D- + OH- + [18O]H- + OH- = Al[18O]DOH[18O]HOH- + 4 OH- +Al(OH)4- + [18O]D- + OH- + [18O]H- + OD- = Al[18O]DOH[18O]HOD- + 4 OH- +Al(OH)4- + [18O]D- + OH- + [18O]H- + OT- = Al[18O]DOH[18O]HOT- + 4 OH- +Al(OH)4- + [18O]D- + OH- + [18O]D- + OH- = Al[18O]DOH[18O]DOH- + 4 OH- +Al(OH)4- + [18O]D- + OH- + [18O]T- + OH- = Al[18O]DOH[18O]TOH- + 4 OH- +Al(OH)4- + [18O]D- + OD- + OH- + OH- = Al[18O]DODOHOH- + 4 OH- +Al(OH)4- + [18O]D- + OD- + OH- + OT- = Al[18O]DODOHOT- + 4 OH- +Al(OH)4- + [18O]D- + OD- + OH- + [18O]H- = Al[18O]DODOH[18O]H- + 4 OH- +Al(OH)4- + [18O]D- + OD- + OT- + OH- = Al[18O]DODOTOH- + 4 OH- +Al(OH)4- + [18O]D- + OD- + [18O]H- + OH- = Al[18O]DOD[18O]HOH- + 4 OH- +Al(OH)4- + [18O]D- + OT- + OH- + OH- = Al[18O]DOTOHOH- + 4 OH- +Al(OH)4- + [18O]D- + OT- + OH- + OD- = Al[18O]DOTOHOD- + 4 OH- +Al(OH)4- + [18O]D- + OT- + OH- + [18O]H- = Al[18O]DOTOH[18O]H- + 4 OH- +Al(OH)4- + [18O]D- + OT- + OD- + OH- = Al[18O]DOTODOH- + 4 OH- +Al(OH)4- + [18O]D- + OT- + [18O]H- + OH- = Al[18O]DOT[18O]HOH- + 4 OH- +Al(OH)4- + [18O]D- + [18O]H- + OH- + OH- = Al[18O]D[18O]HOHOH- + 4 OH- +Al(OH)4- + [18O]D- + [18O]H- + OH- + OD- = Al[18O]D[18O]HOHOD- + 4 OH- +Al(OH)4- + [18O]D- + [18O]H- + OH- + OT- = Al[18O]D[18O]HOHOT- + 4 OH- +Al(OH)4- + [18O]D- + [18O]H- + OD- + OH- = Al[18O]D[18O]HODOH- + 4 OH- +Al(OH)4- + [18O]D- + [18O]H- + OT- + OH- = Al[18O]D[18O]HOTOH- + 4 OH- +Al(OH)4- + [18O]D- + [18O]D- + OH- + OH- = Al[18O]D[18O]DOHOH- + 4 OH- +Al(OH)4- + [18O]D- + [18O]T- + OH- + OH- = Al[18O]D[18O]TOHOH- + 4 OH- +Al(OH)4- + [18O]T- + OH- + OH- + OH- = Al[18O]TOHOHOH- + 4 OH- +Al(OH)4- + [18O]T- + OH- + OH- + OD- = Al[18O]TOHOHOD- + 4 OH- +Al(OH)4- + [18O]T- + OH- + OH- + [18O]H- = Al[18O]TOHOH[18O]H- + 4 OH- +Al(OH)4- + [18O]T- + OH- + OH- + [18O]D- = Al[18O]TOHOH[18O]D- + 4 OH- +Al(OH)4- + [18O]T- + OH- + OD- + OH- = Al[18O]TOHODOH- + 4 OH- +Al(OH)4- + [18O]T- + OH- + OD- + OD- = Al[18O]TOHODOD- + 4 OH- +Al(OH)4- + [18O]T- + OH- + OD- + [18O]H- = Al[18O]TOHOD[18O]H- + 4 OH- +Al(OH)4- + [18O]T- + OH- + [18O]H- + OH- = Al[18O]TOH[18O]HOH- + 4 OH- +Al(OH)4- + [18O]T- + OH- + [18O]H- + OD- = Al[18O]TOH[18O]HOD- + 4 OH- +Al(OH)4- + [18O]T- + OH- + [18O]D- + OH- = Al[18O]TOH[18O]DOH- + 4 OH- +Al(OH)4- + [18O]T- + OD- + OH- + OH- = Al[18O]TODOHOH- + 4 OH- +Al(OH)4- + [18O]T- + OD- + OH- + OD- = Al[18O]TODOHOD- + 4 OH- +Al(OH)4- + [18O]T- + OD- + OH- + [18O]H- = Al[18O]TODOH[18O]H- + 4 OH- +Al(OH)4- + [18O]T- + OD- + OD- + OH- = Al[18O]TODODOH- + 4 OH- +Al(OH)4- + [18O]T- + OD- + [18O]H- + OH- = Al[18O]TOD[18O]HOH- + 4 OH- +Al(OH)4- + [18O]T- + [18O]H- + OH- + OH- = Al[18O]T[18O]HOHOH- + 4 OH- +Al(OH)4- + [18O]T- + [18O]H- + OH- + OD- = Al[18O]T[18O]HOHOD- + 4 OH- +Al(OH)4- + [18O]T- + [18O]H- + OD- + OH- = Al[18O]T[18O]HODOH- + 4 OH- +Al(OH)4- + [18O]T- + [18O]D- + OH- + OH- = Al[18O]T[18O]DOHOH- + 4 OH- # # Added AlSO4+ reactions 16Dec09 # @@ -6757,9 +6761,9 @@ AlSO4+ + [34S]O4-2 = Al[34S]O4+ + SO4-2 # Added Al(SO4)2- reactions 16Dec09 # Revised 17Dec09, limited the number of species # -Al(SO4)2- + SO4-2 + [34S]O4-2 = AlSO4[34S]O4- + 2SO4-2 -Al(SO4)2- + [34S]O4-2 + SO4-2 = Al[34S]O4SO4- + 2SO4-2 -Al(SO4)2- + [34S]O4-2 + [34S]O4-2 = Al[34S]O4[34S]O4- + 2SO4-2 +Al(SO4)2- + SO4-2 + [34S]O4-2 = AlSO4[34S]O4- + 2 SO4-2 +Al(SO4)2- + [34S]O4-2 + SO4-2 = Al[34S]O4SO4- + 2 SO4-2 +Al(SO4)2- + [34S]O4-2 + [34S]O4-2 = Al[34S]O4[34S]O4- + 2 SO4-2 # # Added AlHSO4+2 reactions 16Dec09 # @@ -6789,47 +6793,47 @@ PHASES # HDO(g) HDO(g) + H2O(l) = H2O(g) + HDO(aq) - -add_logk Log_alpha_D_H2O(g)/H2O(l) -1.0 + -add_logk Log_alpha_D_H2O(g)/H2O(l) -1 HTO(g) HTO(g) + H2O(l) = H2O(g) + HTO(aq) - -add_logk Log_alpha_T_H2O(g)/H2O(l) -1.0 + -add_logk Log_alpha_T_H2O(g)/H2O(l) -1 DTO(g) DTO(g) + H2O(g) = HDO(g) + HTO(g) - log_k 0.301029995663 # log10(2) + log_k 0.301029995663 # log10(2) D2O(g) - D2O(g) + H2O(g) = 2HDO(g) - log_k 0.602059991327962396 # log10(4) + D2O(g) + H2O(g) = 2 HDO(g) + log_k 0.602059991327962396 # log10(4) T2O(g) - T2O(g) + H2O(g) = 2HTO(g) - log_k 0.602059991327962396 # log10(4) + T2O(g) + H2O(g) = 2 HTO(g) + log_k 0.602059991327962396 # log10(4) H2[18O](g) H2[18O](g) + H2O(l) = H2O(g) + H2[18O](aq) - -add_logk Log_alpha_18O_H2O(g)/H2O(l) -1.0 + -add_logk Log_alpha_18O_H2O(g)/H2O(l) -1 HD[18O](g) HD[18O](g) + H2O(g) = HDO(g) + H2[18O](g) - log_k 0.0 + log_k 0 HT[18O](g) HT[18O](g) + H2O(g) = HTO(g) + H2[18O](g) - log_k 0.0 + log_k 0 D2[18O](g) D2[18O](g) + H2O(g) = D2O(g) + H2[18O](g) - log_k 0.0 + log_k 0 T2[18O](g) T2[18O](g) + H2O(g) = T2O(g) + H2[18O](g) - log_k 0.0 + log_k 0 DT[18O](g) DT[18O](g) + H2O(g) = DTO(g) + H2[18O](g) - log_k 0.0 + log_k 0 # # O2 gas - O2 aqueous # last update March 20, 2006 @@ -6839,11 +6843,11 @@ DT[18O](g) O[18O](g) O[18O](g) + H2O(l) = O2(g) + H2[18O](aq) ## symmetry K ?? - -add_logk Log_alpha_18O_O2(g)/H2O(l) -1.0 + -add_logk Log_alpha_18O_O2(g)/H2O(l) -1 [18O]2(g) - [18O]2(g) + O2(g) = 2O[18O](g) - log_k 0.602059991327962396 # log10(4) + [18O]2(g) + O2(g) = 2 O[18O](g) + log_k 0.602059991327962396 # log10(4) # # H2 gas - H2 aqueous # last update March 20, 2006 @@ -6852,23 +6856,23 @@ O[18O](g) # HD(g) HD(g) + H2O(l) = H2(g) + HDO(aq) - -add_logk Log_alpha_D_H2(g)/H2O(l) -1.0 + -add_logk Log_alpha_D_H2(g)/H2O(l) -1 HT(g) HT(g) + H2O(l) = H2(g) + HTO(aq) - -add_logk Log_alpha_T_H2(g)/H2O(l) -1.0 + -add_logk Log_alpha_T_H2(g)/H2O(l) -1 D2(g) - D2(g) + H2(g) = 2HD(g) - log_k 0.602059991327962396 # log10(4) - + D2(g) + H2(g) = 2 HD(g) + log_k 0.602059991327962396 # log10(4) + T2(g) - T2(g) + H2(g) = 2HT(g) - log_k 0.602059991327962396 # log10(4) + T2(g) + H2(g) = 2 HT(g) + log_k 0.602059991327962396 # log10(4) DT(g) DT(g) + H2(g) = HD(g) + HT(g) - log_k 0.301029995663 # log10(2) + log_k 0.301029995663 # log10(2) # # CO2 gas - CO2 aqueous # last update March 20, 2006 @@ -6877,36 +6881,36 @@ DT(g) # CO[18O](g) CO[18O](g) + H2O(l) = H2[18O](aq) + CO2(g) - log_k -0.301029995663 # -log10(2) - -add_logk Log_alpha_18O_CO2(g)/H2O(l) -1.0 + log_k -0.301029995663 # -log10(2) + -add_logk Log_alpha_18O_CO2(g)/H2O(l) -1 C[18O]2(g) - C[18O]2(g) + CO2(g) = 2CO[18O](g) - log_k 0.602059991327962396 # log10(4) + C[18O]2(g) + CO2(g) = 2 CO[18O](g) + log_k 0.602059991327962396 # log10(4) [13C]O2(g) [13C]O2(g) + CO2(aq) = [13C]O2(aq) + CO2(g) - -add_logk Log_alpha_13C_CO2(g)/CO2(aq) -1.0 + -add_logk Log_alpha_13C_CO2(g)/CO2(aq) -1 [13C]O[18O](g) [13C]O[18O](g) + CO2(g) = [13C]O2(g) + CO[18O](g) - log_k 0 + log_k 0 [13C][18O]2(g) [13C][18O]2(g) + CO2(g) = C[18O]2(g) + [13C]O2(g) - log_k 0 + log_k 0 [14C]O2(g) [14C]O2(g) + CO2(aq) = [14C]O2(aq) + CO2(g) - -add_logk Log_alpha_14C_CO2(g)/CO2(aq) -1.0 + -add_logk Log_alpha_14C_CO2(g)/CO2(aq) -1 [14C]O[18O](g) [14C]O[18O](g) + CO2(g) = [14C]O2(g) + CO[18O](g) - log_k 0 + log_k 0 [14C][18O]2(g) - [14C][18O]2(g) + CO2(g) = [14C]O2(g) + C[18O]2(g) - log_k 0 + [14C][18O]2(g) + CO2(g) = [14C]O2(g) + C[18O]2(g) + log_k 0 # # Calcite # last update Feb 13, 2006 @@ -6914,63 +6918,63 @@ C[18O]2(g) # Checked September 19, 2006 # CaCO2[18O](s) - CaCO2[18O](s) + H2O(l) = H2[18O](aq) + Calcite(s) - log_k -0.477121254719 # -log10(3) ??? - -add_logk Log_alpha_18O_Calcite/H2O(l) -1.0 + CaCO2[18O](s) + H2O(l) = H2[18O](aq) + Calcite(s) + log_k -0.477121254719 # -log10(3) ??? + -add_logk Log_alpha_18O_Calcite/H2O(l) -1 CaCO[18O]2(s) - CaCO[18O]2(s) + Calcite(s) = 2CaCO2[18O](s) - log_k 0.477121254719 # log10(3) + CaCO[18O]2(s) + Calcite(s) = 2 CaCO2[18O](s) + log_k 0.477121254719 # log10(3) CaC[18O]3(s) - CaC[18O]3(s) + 2Calcite(s) = 3CaCO2[18O](s) - log_k 1.431363764158 # log10(27) + CaC[18O]3(s) + 2 Calcite(s) = 3 CaCO2[18O](s) + log_k 1.431363764158 # log10(27) Ca[13C]O3(s) Ca[13C]O3(s) + CO2 = [13C]O2 + Calcite(s) - -add_logk Log_alpha_13C_Calcite/CO2(aq) -1.0 + -add_logk Log_alpha_13C_Calcite/CO2(aq) -1 Ca[13C]O2[18O](s) Ca[13C]O2[18O](s) + Calcite(s) = Ca[13C]O3(s) + CaCO2[18O](s) - log_k 0 + log_k 0 Ca[13C]O[18O]2(s) Ca[13C]O[18O]2(s) + Calcite(s) = Ca[13C]O3(s) + CaCO[18O]2(s) - log_k 0 + log_k 0 Ca[13C][18O]3(s) Ca[13C][18O]3(s) + Calcite(s) = Ca[13C]O3(s) + CaC[18O]3(s) - log_k 0 + log_k 0 Ca[14C]O3(s) Ca[14C]O3(s) + CO2 = Calcite(s) + [14C]O2 - -add_logk Log_alpha_14C_Calcite/CO2(aq) -1.0 + -add_logk Log_alpha_14C_Calcite/CO2(aq) -1 Ca[14C]O2[18O](s) Ca[14C]O2[18O](s) + Calcite(s) = Ca[14C]O3(s) + CaCO2[18O](s) - log_k 0 + log_k 0 Ca[14C]O[18O]2(s) Ca[14C]O[18O]2(s) + Calcite(s) = Ca[14C]O3(s) + CaCO[18O]2(s) - log_k 0 + log_k 0 Ca[14C][18O]3(s) Ca[14C][18O]3(s) + Calcite(s) = Ca[14C]O3(s) + CaC[18O]3(s) - log_k 0 + log_k 0 # # Pyrite, March 20, 2006 # Update September 28, 2006 # Checked September 28, 2006 -# +# Pyrite_FeS[34S] FeS[34S](s) + HS- = Pyrite(s) + H[34S]- - -add_logk Log_alpha_34S_Pyrite/HS- -1.0 + -add_logk Log_alpha_34S_Pyrite/HS- -1 Pyrite_Fe[34S]S Fe[34S]S(s) = Pyrite_FeS[34S](s) Pyrite_Fe[34S]2 - Fe[34S]2(s) + Pyrite(s) = 2Pyrite_FeS[34S](s) + Fe[34S]2(s) + Pyrite(s) = 2 Pyrite_FeS[34S](s) # # CH4 reactions # last update March 20, 2006 @@ -6979,53 +6983,53 @@ Pyrite_Fe[34S]2 # CH3D(g) CH3D(g) + H2O(l) = CH4(g) + HDO(aq) - log_k -0.301029995663 # -log10(2) ??? - -add_logk Log_alpha_D_CH4(g)/H2O(l) -1.0 + log_k -0.301029995663 # -log10(2) ??? + -add_logk Log_alpha_D_CH4(g)/H2O(l) -1 CH2D2(g) - CH2D2(g) + CH4(g) = 2CH3D(g) - log_k 0.42596873227228 # log10(8/3) + CH2D2(g) + CH4(g) = 2 CH3D(g) + log_k 0.42596873227228 # log10(8/3) CHD3(g) - CHD3(g) + 2CH4(g) = 3CH3D(g) - log_k 1.20411998265 # log10(16) + CHD3(g) + 2 CH4(g) = 3 CH3D(g) + log_k 1.20411998265 # log10(16) CD4(g) - CD4(g) + 3CH4(g) = 4CH3D(g) - log_k 2.408239965311 # log10(256) + CD4(g) + 3 CH4(g) = 4 CH3D(g) + log_k 2.408239965311 # log10(256) CH3T(g) CH3T(g) + H2O(l) = CH4(g) + HTO(aq) - log_k -0.301029995663 # -log10(2) ??? - -add_logk Log_alpha_T_CH4(g)/H2O(l) -1.0 + log_k -0.301029995663 # -log10(2) ??? + -add_logk Log_alpha_T_CH4(g)/H2O(l) -1 CH2T2(g) - CH2T2(g) + CH4(g) = 2CH3T(g) - log_k 0.42596873227228 # log10(8/3) + CH2T2(g) + CH4(g) = 2 CH3T(g) + log_k 0.42596873227228 # log10(8/3) CHT3(g) - CHT3(g) + 2CH4(g) = 3CH3T(g) - log_k 1.20411998265 # log10(16) + CHT3(g) + 2 CH4(g) = 3 CH3T(g) + log_k 1.20411998265 # log10(16) CT4(g) - CT4(g) + 3CH4(g) = 4CH3T(g) - log_k 2.408239965311 # log10(256) + CT4(g) + 3 CH4(g) = 4 CH3T(g) + log_k 2.408239965311 # log10(256) CD3T(g) CD3T(g) + CH4(g) = CHD3(g) + CH3T(g) - log_k 0.602059991327962396 # log10(4) + log_k 0.602059991327962396 # log10(4) CD2T2(g) CD2T2(g) + CH4(g) = CH2D2(g) + CH2T2(g) - log_k 0.7781512503836 # log10(6) + log_k 0.7781512503836 # log10(6) CDT3(g) CDT3(g) + CH4(g) = CHT3(g) + CH3D(g) - log_k 0.602059991327962396 # log10(4) + log_k 0.602059991327962396 # log10(4) [13C]H4(g) [13C]H4(g) + CO2(aq) = [13C]O2(aq) + CH4(g) - -add_logk Log_alpha_13C_CH4(g)/CO2(aq) -1.0 + -add_logk Log_alpha_13C_CH4(g)/CO2(aq) -1 [13C]H3D(g) [13C]H3D(g) + CH4(g) = CH3D(g) + [13C]H4(g) @@ -7056,50 +7060,50 @@ CDT3(g) [13C]D2T2(g) [13C]D2T2(g) + CH4(g) = CD2T2(g) + [13C]H4(g) - + [13C]DT3(g) [13C]DT3(g) + CH4(g) = CDT3(g) + [13C]H4(g) - + [13C]T4(g) [13C]T4(g) + CH4(g) = CT4(g) + [13C]H4(g) - + [14C]H4(g) [14C]H4(g) + CO2(aq) = [14C]O2(aq) + CH4(g) - -add_logk Log_alpha_14C_CH4(g)/CO2(aq) -1.0 - + -add_logk Log_alpha_14C_CH4(g)/CO2(aq) -1 + [14C]H3D(g) [14C]H3D(g) + CH4(g) = CH3D(g) + [14C]H4(g) - + [14C]H2D2(g) [14C]H2D2(g) + CH4(g) = CH2D2(g) + [14C]H4(g) - + [14C]HD3(g) [14C]HD3(g) + CH4(g) = CHD3(g) + [14C]H4(g) [14C]D4(g) [14C]D4(g) + CH4(g) = CD4(g) + [14C]H4(g) - + [14C]H3T(g) [14C]H3T(g) + CH4(g) = CH3T(g) + [14C]H4(g) - + [14C]H2T2(g) [14C]H2T2(g) + CH4(g) = CH2T2(g) + [14C]H4(g) - + [14C]HT3(g) [14C]HT3(g) + CH4(g) = CHT3(g) + [14C]H4(g) - + [14C]T4(g) [14C]T4(g) + CH4(g) = CT4(g) + [14C]H4(g) - + [14C]D3T(g) [14C]D3T(g) + CH4(g) = CD3T(g) + [14C]H4(g) - + [14C]D2T2(g) [14C]D2T2(g) + CH4(g) = CD2T2(g) + [14C]H4(g) - + [14C]DT3(g) [14C]DT3(g) + CH4(g) = CDT3(g) + [14C]H4(g) - + [14C]T4(g) [14C]T4(g) + CH4(g) = CT4(g) + [14C]H4(g) # @@ -7109,27 +7113,27 @@ CDT3(g) # HDS(g) HDS(g) + H2S(aq) = HDS(aq) + H2S(g) - -add_logk Log_alpha_D_H2S(g)/H2S(aq) -1.0 + -add_logk Log_alpha_D_H2S(g)/H2S(aq) -1 D2S(g) - D2S(g) + H2S(g) = 2HDS(g) - log_k 0.602059991327962396 # log10(4) + D2S(g) + H2S(g) = 2 HDS(g) + log_k 0.602059991327962396 # log10(4) HTS(g) HTS(g) + H2S(aq) = HTS(aq) + H2S(g) - -add_logk Log_alpha_T_H2S(g)/H2S(aq) -1.0 + -add_logk Log_alpha_T_H2S(g)/H2S(aq) -1 T2S(g) - T2S(g) + H2S(g) = 2HTS(g) - log_k 0.602059991327962396 # log10(4) + T2S(g) + H2S(g) = 2 HTS(g) + log_k 0.602059991327962396 # log10(4) DTS(g) DTS(g) + H2S(g) = HDS(g) + HTS(g) - log_k 0.301029995663 # log10(2) + log_k 0.301029995663 # log10(2) H2[34S](g) H2[34S](g) + H2S(aq) = H2[34S](aq) + H2S(g) - -add_logk Log_alpha_34S_H2S(g)/H2S(aq) -1.0 + -add_logk Log_alpha_34S_H2S(g)/H2S(aq) -1 HD[34S](g) HD[34S](g) + H2S(g) = HDS(g) + H2[34S](g) @@ -7151,60 +7155,60 @@ DT[34S](g) # Ca[34S]O4:2H2O Ca[34S]O4:2H2O + SO4-2 = [34S]O4-2 + Gypsum(s) - -add_logk Log_alpha_34S_Gypsum/SO4-2 -1.0 + -add_logk Log_alpha_34S_Gypsum/SO4-2 -1 Ca[34S]O4 Ca[34S]O4 + SO4-2 = [34S]O4-2 + Anhydrite(s) - -add_logk Log_alpha_34S_Anhydrite/SO4-2 -1.0 + -add_logk Log_alpha_34S_Anhydrite/SO4-2 -1 # # Nitrogen phases # Checked September 19, 2006 # N[15N](g) N[15N](g) + N2(aq) = N[15N](aq) + N2(g) - -add_logk Log_alpha_15N_N2(g)/N2(aq) -1.0 + -add_logk Log_alpha_15N_N2(g)/N2(aq) -1 [15N]2(g) - [15N]2(g) + N2(g) = 2N[15N](g) - log_k 0.602059991327962396 # log10(4) + [15N]2(g) + N2(g) = 2 N[15N](g) + log_k 0.602059991327962396 # log10(4) NH2D(g) NH2D(g) + H2O(l) = NH3(g) + HDO(aq) ## symmetry K?? - -add_logk Log_alpha_D_NH3(g)/H2O(l) -1.0 + -add_logk Log_alpha_D_NH3(g)/H2O(l) -1 NHD2(g) - NHD2(g) + NH3(g) = 2NH2D(g) - log_k 0.477121254719 # log10(3) + NHD2(g) + NH3(g) = 2 NH2D(g) + log_k 0.477121254719 # log10(3) ND3(g) - ND3(g) + 2NH3(g) = 3NH2D(g) - -logk 1.431363764158 # log10(27) + ND3(g) + 2 NH3(g) = 3 NH2D(g) + -logk 1.431363764158 # log10(27) NH2T(g) NH2T(g) + H2O(l) = NH3(g) + HTO(aq) ## symmetry K?? - -add_logk Log_alpha_T_NH3(g)/H2O(l) -1.0 + -add_logk Log_alpha_T_NH3(g)/H2O(l) -1 NHT2(g) - NHT2(g) + NH3(g) = 2NH2T(g) - log_k 0.477121254719 # log10(3) + NHT2(g) + NH3(g) = 2 NH2T(g) + log_k 0.477121254719 # log10(3) NT3(g) - NT3(g) + 2NH3(g) = 3NH2T(g) - -logk 1.431363764158 # log10(27) + NT3(g) + 2 NH3(g) = 3 NH2T(g) + -logk 1.431363764158 # log10(27) ND2T(g) ND2T(g) + NH3(g) = NHD2(g) + NH2T(g) - log_k 0.477121254719 # log10(3) + log_k 0.477121254719 # log10(3) NDT2(g) NDT2(g) + NH3(g) = NH2D(g) + NHT2(g) - log_k 0.477121254719 # log10(3) + log_k 0.477121254719 # log10(3) [15N]H3(g) [15N]H3(g) + NH3(aq) = [15N]H3(aq) + NH3(g) - -add_logk Log_alpha_15N_NH3(g)/NH3(aq) -1.0 + -add_logk Log_alpha_15N_NH3(g)/NH3(aq) -1 [15N]H2D(g) [15N]H2D(g) + NH3(g) = NH2D(g) + [15N]H3(g) diff --git a/llnl.dat b/llnl.dat index 0c1904c4..64b2c231 100644 --- a/llnl.dat +++ b/llnl.dat @@ -1,8 +1,12 @@ +# File 1 = C:\GitPrograms\phreeqc3-1\database\llnl.dat, 17/05/2024 14:23, 19306 lines, 776949 bytes, md5=efbcb7244fbe9063e0020cf5d1e00458 +# Created 17 May 2024 14:30:38 +# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "llnl.dat" + # $Id: llnl.dat 12758 2017-08-01 22:09:36Z dlpark $ #Data are from 'thermo.com.V8.R6.230' prepared by Jim Johnson at #Lawrence Livermore National Laboratory, in Geochemist's Workbench #format. Converted to Phreeqc format by Greg Anderson with help from -#David Parkhurst. A few organic species have been omitted. +#David Parkhurst. A few organic species have been omitted. #Delta H of reaction calculated from Delta H of formations given in #thermo.com.V8.R6.230 (8 Mar 2000). @@ -17,34 +21,34 @@ LLNL_AQUEOUS_MODEL_PARAMETERS -temperatures - 0.0100 25.0000 60.0000 100.0000 - 150.0000 200.0000 250.0000 300.0000 + 0.01 25 60 100 + 150 200 250 300 #debye huckel a (adh) -dh_a - 0.4939 0.5114 0.5465 0.5995 - 0.6855 0.7994 0.9593 1.2180 + 0.4939 0.5114 0.5465 0.5995 + 0.6855 0.7994 0.9593 1.218 #debye huckel b (bdh) -dh_b - 0.3253 0.3288 0.3346 0.3421 - 0.3525 0.3639 0.3766 0.3925 + 0.3253 0.3288 0.3346 0.3421 + 0.3525 0.3639 0.3766 0.3925 -bdot - 0.0374 0.0410 0.0438 0.0460 - 0.0470 0.0470 0.0340 0.0000 + 0.0374 0.041 0.0438 0.046 + 0.047 0.047 0.034 0 #cco2 (coefficients for the Drummond (1981) polynomial) -co2_coefs - -1.0312 0.0012806 - 255.9 0.4445 + -1.0312 0.0012806 + 255.9 0.4445 -0.001606 NAMED_EXPRESSIONS # -# formation of O2 from H2O -# 2H2O = O2 + 4H+ + 4e- +# formation of O2 from H2O +# 2H2O = O2 + 4H+ + 4e- # Log_K_O2 - log_k -85.9951 - -delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2 + log_k -85.9951 + -delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2 # Enthalpy of formation: -2.9 kcal/mol - -analytic 38.0229 7.99407E-03 -2.7655e+004 -1.4506e+001 199838.45 + -analytic 38.0229 7.99407E-3 -2.7655e+4 -1.4506e+1 199838.45 # Range: 0-300 @@ -52,792 +56,792 @@ SOLUTION_MASTER_SPECIES #element species alk gfw_formula element_gfw -Acetate HAcetate 0.0 Acetate 59. -Ag Ag+ 0.0 Ag 107.8682 -Ag(1) Ag+ 0 Ag -Ag(2) Ag+2 0 Ag -Al Al+3 0.0 Al 26.9815 -Alkalinity HCO3- 1.0 Ca0.5(CO3)0.5 50.05 -Am Am+3 0.0 Am 243.0000 -Am(+2) Am+2 0.0 Am -Am(+3) Am+3 0.0 Am -Am(+4) Am+4 0.0 Am -Am(+5) AmO2+ 0.0 Am -Am(+6) AmO2+2 0.0 Am -Ar Ar 0.0 Ar 39.948 -As H2AsO4- 0.0 As 74.9216 -As(-3) AsH3 0.0 As -As(+3) H2AsO3- 0.0 As -As(+5) H2AsO4- 0.0 As -Au Au+ 0.0 Au 196.9665 -Au(+1) Au+ 0.0 Au -Au(+3) Au+3 0.0 Au +Acetate HAcetate 0 Acetate 59 +Ag Ag+ 0 Ag 107.8682 +Ag(1) Ag+ 0 Ag +Ag(2) Ag+2 0 Ag +Al Al+3 0 Al 26.9815 +Alkalinity HCO3- 1 Ca0.5(CO3)0.5 50.05 +Am Am+3 0 Am 243 +Am(+2) Am+2 0 Am +Am(+3) Am+3 0 Am +Am(+4) Am+4 0 Am +Am(+5) AmO2+ 0 Am +Am(+6) AmO2+2 0 Am +Ar Ar 0 Ar 39.948 +As H2AsO4- 0 As 74.9216 +As(-3) AsH3 0 As +As(+3) H2AsO3- 0 As +As(+5) H2AsO4- 0 As +Au Au+ 0 Au 196.9665 +Au(+1) Au+ 0 Au +Au(+3) Au+3 0 Au #B H3BO3 0.0 B 10.811 -B B(OH)3 0.0 B 10.811 -B(3) B(OH)3 0 B -B(-5) BH4- 0 B -Ba Ba+2 0.0 Ba 137.3270 -Be Be+2 0.0 Be 9.0122 -Br Br- 0.0 Br 79.904 -Br(-03) Br3- 0 Br -Br(-1) Br- 0 Br -Br(0) Br2 0 Br -Br(1) BrO- 0 Br -Br(5) BrO3- 0 Br -Br(7) BrO4- 0 Br -C(-4) CH4 0.0 CH4 -C(-3) C2H6 0.0 C2H6 -C(-2) C2H4 0.0 C2H4 -C HCO3- 1.0 HCO3 12.0110 -C(+2) CO 0 C -C(+4) HCO3- 1.0 HCO3 -Ca Ca+2 0.0 Ca 40.078 -Cyanide Cyanide- 1.0 CN 26. -Cd Cd+2 0.0 Cd 112.411 -Ce Ce+3 0.0 Ce 140.115 -Ce(+2) Ce+2 0.0 Ce -Ce(+3) Ce+3 0.0 Ce -Ce(+4) Ce+4 0.0 Ce -Cl Cl- 0.0 Cl 35.4527 -Cl(-1) Cl- 0 Cl -Cl(1) ClO- 0 Cl -Cl(3) ClO2- 0 Cl -Cl(5) ClO3- 0 Cl -Cl(7) ClO4- 0 Cl -Co Co+2 0.0 Co 58.9332 -Co(+2) Co+2 0.0 Co -Co(+3) Co+3 0.0 Co -Cr CrO4-2 0.0 CrO4-2 51.9961 -Cr(+2) Cr+2 0.0 Cr -Cr(+3) Cr+3 0.0 Cr -Cr(+5) CrO4-3 0.0 Cr -Cr(+6) CrO4-2 0.0 Cr -Cs Cs+ 0.0 Cs 132.9054 -Cu Cu+2 0.0 Cu 63.546 -Cu(+1) Cu+1 0.0 Cu -Cu(+2) Cu+2 0.0 Cu -Dy Dy+3 0.0 Dy 162.50 -Dy(+2) Dy+2 0.0 Dy -Dy(+3) Dy+3 0.0 Dy -E e- 0.0 0.0 0.0 -Er Er+3 0.0 Er 167.26 -Er(+2) Er+2 0.0 Er -Er(+3) Er+3 0.0 Er -Ethylene Ethylene 0.0 Ethylene 28.0536 -Eu Eu+3 0.0 Eu 151.965 -Eu(+2) Eu+2 0.0 Eu -Eu(+3) Eu+3 0.0 Eu -F F- 0.0 F 18.9984 -Fe Fe+2 0.0 Fe 55.847 -Fe(+2) Fe+2 0.0 Fe -Fe(+3) Fe+3 -2.0 Fe -Ga Ga+3 0.0 Ga 69.723 -Gd Gd+3 0.0 Gd 157.25 -Gd(+2) Gd+2 0.0 Gd -Gd(+3) Gd+3 0.0 Gd -H H+ -1. H 1.0079 -H(0) H2 0.0 H -H(+1) H+ -1. 0.0 -He He 0.0 He 4.0026 -He(0) He 0.0 He -Hf Hf+4 0.0 Hf 178.49 -Hg Hg+2 0.0 Hg 200.59 -Hg(+1) Hg2+2 0.0 Hg -Hg(+2) Hg+2 0.0 Hg -Ho Ho+3 0.0 Ho 164.9303 -Ho(+2) Ho+2 0.0 Ho -Ho(+3) Ho+3 0.0 Ho -I I- 0.0 I 126.9045 -I(-03) I3- 0 I -I(-1) I- 0.0 I -I(+1) IO- 0.0 I -I(+5) IO3- 0.0 I -I(+7) IO4- 0.0 I -In In+3 0.0 In 114.82 -K K+ 0.0 K 39.0983 -Kr Kr 0.0 Kr 83.80 -Kr(0) Kr 0.0 Kr -La La+3 0.0 La 138.9055 -La(2) La+2 0 La -La(3) La+3 0 La -Li Li+ 0.0 Li 6.9410 -Lu Lu+3 0.0 Lu 174.967 -Mg Mg+2 0.0 Mg 24.305 -Mn Mn+2 0.0 Mn 54.938 -Mn(+2) Mn+2 0.0 Mn -Mn(+3) Mn+3 0.0 Mn -Mn(+6) MnO4-2 0 Mn -Mn(+7) MnO4- 0 Mn -Mo MoO4-2 0.0 Mo 95.94 -N NH3 1.0 N 14.0067 -N(-3) NH3 1.0 N -N(-03) N3- 0.0 N -N(0) N2 0.0 N -N(+3) NO2- 0.0 N -N(+5) NO3- 0.0 N -Na Na+ 0.0 Na 22.9898 -Nd Nd+3 0.0 Nd 144.24 -Nd(+2) Nd+2 0.0 Nd -Nd(+3) Nd+3 0.0 Nd -Ne Ne 0.0 Ne 20.1797 +B B(OH)3 0 B 10.811 +B(3) B(OH)3 0 B +B(-5) BH4- 0 B +Ba Ba+2 0 Ba 137.327 +Be Be+2 0 Be 9.0122 +Br Br- 0 Br 79.904 +Br(-03) Br3- 0 Br +Br(-1) Br- 0 Br +Br(0) Br2 0 Br +Br(1) BrO- 0 Br +Br(5) BrO3- 0 Br +Br(7) BrO4- 0 Br +C(-4) CH4 0 CH4 +C(-3) C2H6 0 C2H6 +C(-2) C2H4 0 C2H4 +C HCO3- 1 HCO3 12.011 +C(+2) CO 0 C +C(+4) HCO3- 1 HCO3 +Ca Ca+2 0 Ca 40.078 +Cyanide Cyanide- 1 CN 26 +Cd Cd+2 0 Cd 112.411 +Ce Ce+3 0 Ce 140.115 +Ce(+2) Ce+2 0 Ce +Ce(+3) Ce+3 0 Ce +Ce(+4) Ce+4 0 Ce +Cl Cl- 0 Cl 35.4527 +Cl(-1) Cl- 0 Cl +Cl(1) ClO- 0 Cl +Cl(3) ClO2- 0 Cl +Cl(5) ClO3- 0 Cl +Cl(7) ClO4- 0 Cl +Co Co+2 0 Co 58.9332 +Co(+2) Co+2 0 Co +Co(+3) Co+3 0 Co +Cr CrO4-2 0 CrO4-2 51.9961 +Cr(+2) Cr+2 0 Cr +Cr(+3) Cr+3 0 Cr +Cr(+5) CrO4-3 0 Cr +Cr(+6) CrO4-2 0 Cr +Cs Cs+ 0 Cs 132.9054 +Cu Cu+2 0 Cu 63.546 +Cu(+1) Cu+1 0 Cu +Cu(+2) Cu+2 0 Cu +Dy Dy+3 0 Dy 162.5 +Dy(+2) Dy+2 0 Dy +Dy(+3) Dy+3 0 Dy +E e- 1 0 0 +Er Er+3 0 Er 167.26 +Er(+2) Er+2 0 Er +Er(+3) Er+3 0 Er +Ethylene Ethylene 0 Ethylene 28.0536 +Eu Eu+3 0 Eu 151.965 +Eu(+2) Eu+2 0 Eu +Eu(+3) Eu+3 0 Eu +F F- 0 F 18.9984 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe +Fe(+3) Fe+3 -2 Fe +Ga Ga+3 0 Ga 69.723 +Gd Gd+3 0 Gd 157.25 +Gd(+2) Gd+2 0 Gd +Gd(+3) Gd+3 0 Gd +H H+ -1 H 1.0079 +H(0) H2 0 H +H(+1) H+ -1 0 +He He 0 He 4.0026 +He(0) He 0 He +Hf Hf+4 0 Hf 178.49 +Hg Hg+2 0 Hg 200.59 +Hg(+1) Hg2+2 0 Hg +Hg(+2) Hg+2 0 Hg +Ho Ho+3 0 Ho 164.9303 +Ho(+2) Ho+2 0 Ho +Ho(+3) Ho+3 0 Ho +I I- 0 I 126.9045 +I(-03) I3- 0 I +I(-1) I- 0 I +I(+1) IO- 0 I +I(+5) IO3- 0 I +I(+7) IO4- 0 I +In In+3 0 In 114.82 +K K+ 0 K 39.0983 +Kr Kr 0 Kr 83.8 +Kr(0) Kr 0 Kr +La La+3 0 La 138.9055 +La(2) La+2 0 La +La(3) La+3 0 La +Li Li+ 0 Li 6.941 +Lu Lu+3 0 Lu 174.967 +Mg Mg+2 0 Mg 24.305 +Mn Mn+2 0 Mn 54.938 +Mn(+2) Mn+2 0 Mn +Mn(+3) Mn+3 0 Mn +Mn(+6) MnO4-2 0 Mn +Mn(+7) MnO4- 0 Mn +Mo MoO4-2 0 Mo 95.94 +N NH3 1 N 14.0067 +N(-3) NH3 1 N +N(-03) N3- 0 N +N(0) N2 0 N +N(+3) NO2- 0 N +N(+5) NO3- 0 N +Na Na+ 0 Na 22.9898 +Nd Nd+3 0 Nd 144.24 +Nd(+2) Nd+2 0 Nd +Nd(+3) Nd+3 0 Nd +Ne Ne 0 Ne 20.1797 #Ne(0) Ne 0.0 Ne -Ni Ni+2 0.0 Ni 58.69 -Np Np+4 0.0 Np 237.048 -Np(+3) Np+3 0.0 Np -Np(+4) Np+4 0.0 Np -Np(+5) NpO2+ 0.0 Np -Np(+6) NpO2+2 0.0 Np -O H2O 0.0 O 15.994 -O(-2) H2O 0.0 0.0 -O(0) O2 0.0 O +Ni Ni+2 0 Ni 58.69 +Np Np+4 0 Np 237.048 +Np(+3) Np+3 0 Np +Np(+4) Np+4 0 Np +Np(+5) NpO2+ 0 Np +Np(+6) NpO2+2 0 Np +O H2O 0 O 15.994 +O(-2) H2O 0 0 +O(0) O2 0 O O_phthalate O_phthalate-2 0 1 1 -P HPO4-2 2.0 P 30.9738 -P(-3) PH4+ 0 P -P(5) HPO4-2 2.0 P -Pb Pb+2 0.0 Pb 207.20 -Pb(+2) Pb+2 0.0 Pb -Pb(+4) Pb+4 0.0 Pb -Pd Pd+2 0.0 Pd 106.42 -Pm Pm+3 0.0 Pm 147.00 -Pm(+2) Pm+2 0.0 Pm -Pm(+3) Pm+3 0.0 Pm -Pr Pr+3 0.0 Pr 140.9076 -Pr(+2) Pr+2 0.0 Pr -Pr(+3) Pr+3 0.0 Pr -Pu Pu+4 0.0 Pu 244.00 -Pu(+3) Pu+3 0.0 Pu -Pu(+4) Pu+4 0.0 Pu -Pu(+5) PuO2+ 0.0 Pu -Pu(+6) PuO2+2 0.0 Pu -Ra Ra+2 0.0 Ra 226.025 -Rb Rb+ 0.0 Rb 85.4678 -Re ReO4- 0.0 Re 186.207 -Rn Rn 0.0 Rn 222.00 -Ru RuO4-2 0.0 Ru 101.07 -Ru(+2) Ru+2 0.0 Ru -Ru(+3) Ru+3 0.0 Ru -Ru(+4) Ru(OH)2+2 0.0 Ru -Ru(+6) RuO4-2 0.0 Ru -Ru(+7) RuO4- 0.0 Ru -Ru(+8) RuO4 0.0 Ru -S SO4-2 0.0 SO4 32.066 -S(-2) HS- 1.0 S -S(+2) S2O3-2 0.0 S -S(+3) S2O4-2 0.0 S -S(+4) SO3-2 0.0 S -S(+5) S2O5-2 0.0 S -S(+6) SO4-2 0.0 SO4 -S(+7) S2O8-2 0.0 S -S(+8) HSO5- 0.0 S -Sb Sb(OH)3 0.0 Sb 121.75 -Sc Sc+3 0.0 Sc 44.9559 -Se SeO3-2 0.0 Se 78.96 -Se(-2) HSe- 0.0 Se -Se(+4) SeO3-2 0.0 Se -Se(+6) SeO4-2 0.0 Se -Si SiO2 0.0 SiO2 28.0855 -Sm Sm+3 0.0 Sm 150.36 -Sm(+2) Sm+2 0.0 Sm -Sm(+3) Sm+3 0.0 Sm -Sn Sn+2 0.0 Sn 118.71 -Sn(+2) Sn+2 0.0 Sn -Sn(+4) Sn+4 0.0 Sn -Sr Sr+2 0.0 Sr 87.62 -Tb Tb+3 0.0 Tb 158.9253 -Tb(+2) Tb+2 0.0 Tb -Tb(+3) Tb+3 0.0 Tb -Tc TcO4- 0.0 Tc 98.00 -Tc(+3) Tc+3 0.0 Tc -Tc(+4) TcO+2 0.0 Tc -Tc(+5) TcO4-3 0.0 Tc -Tc(+6) TcO4-2 0.0 Tc -Tc(+7) TcO4- 0.0 Tc -Thiocyanate Thiocyanate- 0.0 SCN 58. -Th Th+4 0.0 Th 232.0381 -Ti Ti(OH)4 0.0 Ti 47.88 -Tl Tl+ 0.0 Tl 204.3833 -Tl(+1) Tl+ 0.0 Tl -Tl(+3) Tl+3 0.0 Tl -Tm Tm+3 0.0 Tm 168.9342 -Tm(+2) Tm+2 0.0 Tm -Tm(+3) Tm+3 0.0 Tm -U UO2+2 0.0 U 238.0289 -U(+3) U+3 0.0 U -U(+4) U+4 0.0 U -U(+5) UO2+ 0.0 U -U(+6) UO2+2 0.0 U -V VO+2 0.0 V 50.9415 -V(+3) V+3 0.0 V -V(+4) VO+2 0.0 V -V(+5) VO2+ 0.0 V -W WO4-2 0.0 W 183.85 -Xe Xe 0.0 Xe 131.29 -Xe(0) Xe 0.0 Xe -Y Y+3 0.0 Y 88.9059 -Yb Yb+3 0.0 Yb 173.04 -Yb(+2) Yb+2 0.0 Yb -Yb(+3) Yb+3 0.0 Yb -Zn Zn+2 0.0 Zn 65.39 -Zr Zr(OH)2+2 0.0 Zr 91.224 +P HPO4-2 2 P 30.9738 +P(-3) PH4+ 0 P +P(5) HPO4-2 2 P +Pb Pb+2 0 Pb 207.2 +Pb(+2) Pb+2 0 Pb +Pb(+4) Pb+4 0 Pb +Pd Pd+2 0 Pd 106.42 +Pm Pm+3 0 Pm 147 +Pm(+2) Pm+2 0 Pm +Pm(+3) Pm+3 0 Pm +Pr Pr+3 0 Pr 140.9076 +Pr(+2) Pr+2 0 Pr +Pr(+3) Pr+3 0 Pr +Pu Pu+4 0 Pu 244 +Pu(+3) Pu+3 0 Pu +Pu(+4) Pu+4 0 Pu +Pu(+5) PuO2+ 0 Pu +Pu(+6) PuO2+2 0 Pu +Ra Ra+2 0 Ra 226.025 +Rb Rb+ 0 Rb 85.4678 +Re ReO4- 0 Re 186.207 +Rn Rn 0 Rn 222 +Ru RuO4-2 0 Ru 101.07 +Ru(+2) Ru+2 0 Ru +Ru(+3) Ru+3 0 Ru +Ru(+4) Ru(OH)2+2 0 Ru +Ru(+6) RuO4-2 0 Ru +Ru(+7) RuO4- 0 Ru +Ru(+8) RuO4 0 Ru +S SO4-2 0 SO4 32.066 +S(-2) HS- 1 S +S(+2) S2O3-2 0 S +S(+3) S2O4-2 0 S +S(+4) SO3-2 0 S +S(+5) S2O5-2 0 S +S(+6) SO4-2 0 SO4 +S(+7) S2O8-2 0 S +S(+8) HSO5- 0 S +Sb Sb(OH)3 0 Sb 121.75 +Sc Sc+3 0 Sc 44.9559 +Se SeO3-2 0 Se 78.96 +Se(-2) HSe- 0 Se +Se(+4) SeO3-2 0 Se +Se(+6) SeO4-2 0 Se +Si SiO2 0 SiO2 28.0855 +Sm Sm+3 0 Sm 150.36 +Sm(+2) Sm+2 0 Sm +Sm(+3) Sm+3 0 Sm +Sn Sn+2 0 Sn 118.71 +Sn(+2) Sn+2 0 Sn +Sn(+4) Sn+4 0 Sn +Sr Sr+2 0 Sr 87.62 +Tb Tb+3 0 Tb 158.9253 +Tb(+2) Tb+2 0 Tb +Tb(+3) Tb+3 0 Tb +Tc TcO4- 0 Tc 98 +Tc(+3) Tc+3 0 Tc +Tc(+4) TcO+2 0 Tc +Tc(+5) TcO4-3 0 Tc +Tc(+6) TcO4-2 0 Tc +Tc(+7) TcO4- 0 Tc +Thiocyanate Thiocyanate- 0 SCN 58 +Th Th+4 0 Th 232.0381 +Ti Ti(OH)4 0 Ti 47.88 +Tl Tl+ 0 Tl 204.3833 +Tl(+1) Tl+ 0 Tl +Tl(+3) Tl+3 0 Tl +Tm Tm+3 0 Tm 168.9342 +Tm(+2) Tm+2 0 Tm +Tm(+3) Tm+3 0 Tm +U UO2+2 0 U 238.0289 +U(+3) U+3 0 U +U(+4) U+4 0 U +U(+5) UO2+ 0 U +U(+6) UO2+2 0 U +V VO+2 0 V 50.9415 +V(+3) V+3 0 V +V(+4) VO+2 0 V +V(+5) VO2+ 0 V +W WO4-2 0 W 183.85 +Xe Xe 0 Xe 131.29 +Xe(0) Xe 0 Xe +Y Y+3 0 Y 88.9059 +Yb Yb+3 0 Yb 173.04 +Yb(+2) Yb+2 0 Yb +Yb(+3) Yb+3 0 Yb +Zn Zn+2 0 Zn 65.39 +Zr Zr(OH)2+2 0 Zr 91.224 SOLUTION_SPECIES -HAcetate = HAcetate - -llnl_gamma 3.0000 +HAcetate = HAcetate + -llnl_gamma 3 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction HAcetate + -delta_H 0 kJ/mol # Calculated enthalpy of reaction HAcetate # Enthalpy of formation: -116.1 kcal/mol -Ag+ = Ag+ - -llnl_gamma 2.5000 +Ag+ = Ag+ + -llnl_gamma 2.5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ag+ + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ag+ # Enthalpy of formation: 25.275 kcal/mol -Al+3 = Al+3 - -llnl_gamma 9.0000 +Al+3 = Al+3 + -llnl_gamma 9 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Al+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Al+3 # Enthalpy of formation: -128.681 kcal/mol -Am+3 = Am+3 - -llnl_gamma 5.0000 +Am+3 = Am+3 + -llnl_gamma 5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Am+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Am+3 # Enthalpy of formation: -616.7 kJ/mol -Ar = Ar - -llnl_gamma 3.0000 +Ar = Ar + -llnl_gamma 3 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ar + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ar # Enthalpy of formation: -2.87 kcal/mol -Au+ = Au+ - -llnl_gamma 4.0000 +Au+ = Au+ + -llnl_gamma 4 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Au+ + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Au+ # Enthalpy of formation: 47.58 kcal/mol -B(OH)3 = B(OH)3 - -llnl_gamma 3.0000 +B(OH)3 = B(OH)3 + -llnl_gamma 3 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction B(OH)3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction B(OH)3 # Enthalpy of formation: -256.82 kcal/mol -Ba+2 = Ba+2 - -llnl_gamma 5.0000 +Ba+2 = Ba+2 + -llnl_gamma 5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ba+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ba+2 # Enthalpy of formation: -128.5 kcal/mol -Be+2 = Be+2 - -llnl_gamma 8.0000 +Be+2 = Be+2 + -llnl_gamma 8 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Be+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Be+2 # Enthalpy of formation: -91.5 kcal/mol -Br- = Br- - -llnl_gamma 3.0000 +Br- = Br- + -llnl_gamma 3 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Br- + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Br- # Enthalpy of formation: -29.04 kcal/mol -Ca+2 = Ca+2 - -llnl_gamma 6.0000 +Ca+2 = Ca+2 + -llnl_gamma 6 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ca+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ca+2 # Enthalpy of formation: -129.8 kcal/mol -Cd+2 = Cd+2 - -llnl_gamma 5.0000 +Cd+2 = Cd+2 + -llnl_gamma 5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cd+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cd+2 # Enthalpy of formation: -18.14 kcal/mol -Ce+3 = Ce+3 - -llnl_gamma 9.0000 +Ce+3 = Ce+3 + -llnl_gamma 9 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ce+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ce+3 # Enthalpy of formation: -167.4 kcal/mol -Cl- = Cl- - -llnl_gamma 3.0000 +Cl- = Cl- + -llnl_gamma 3 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cl- + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cl- # Enthalpy of formation: -39.933 kcal/mol -Co+2 = Co+2 - -llnl_gamma 6.0000 +Co+2 = Co+2 + -llnl_gamma 6 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Co+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Co+2 # Enthalpy of formation: -13.9 kcal/mol -CrO4-2 = CrO4-2 - -llnl_gamma 4.0000 +CrO4-2 = CrO4-2 + -llnl_gamma 4 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction CrO4-2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction CrO4-2 # Enthalpy of formation: -210.6 kcal/mol -Cs+ = Cs+ - -llnl_gamma 2.5000 +Cs+ = Cs+ + -llnl_gamma 2.5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cs+ + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cs+ # Enthalpy of formation: -61.67 kcal/mol -Cu+2 = Cu+2 - -llnl_gamma 6.0000 +Cu+2 = Cu+2 + -llnl_gamma 6 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cu+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cu+2 # Enthalpy of formation: 15.7 kcal/mol -Dy+3 = Dy+3 - -llnl_gamma 5.0000 +Dy+3 = Dy+3 + -llnl_gamma 5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Dy+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Dy+3 # Enthalpy of formation: -166.5 kcal/mol -e- = e- +e- = e- log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction e- + -delta_H 0 kJ/mol # Calculated enthalpy of reaction e- # Enthalpy of formation: -0 kJ/mol -Er+3 = Er+3 - -llnl_gamma 5.0000 +Er+3 = Er+3 + -llnl_gamma 5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Er+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Er+3 # Enthalpy of formation: -168.5 kcal/mol -Ethylene = Ethylene - -llnl_gamma 3.0000 +Ethylene = Ethylene + -llnl_gamma 3 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ethylene + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ethylene # Enthalpy of formation: 8.57 kcal/mol -Eu+3 = Eu+3 - -llnl_gamma 5.0000 +Eu+3 = Eu+3 + -llnl_gamma 5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Eu+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Eu+3 # Enthalpy of formation: -144.7 kcal/mol -F- = F- - -llnl_gamma 3.5000 +F- = F- + -llnl_gamma 3.5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction F- + -delta_H 0 kJ/mol # Calculated enthalpy of reaction F- # Enthalpy of formation: -80.15 kcal/mol -Fe+2 = Fe+2 - -llnl_gamma 6.0000 +Fe+2 = Fe+2 + -llnl_gamma 6 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Fe+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Fe+2 # Enthalpy of formation: -22.05 kcal/mol -Ga+3 = Ga+3 - -llnl_gamma 5.0000 +Ga+3 = Ga+3 + -llnl_gamma 5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ga+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ga+3 # Enthalpy of formation: -50.6 kcal/mol -Gd+3 = Gd+3 - -llnl_gamma 5.0000 +Gd+3 = Gd+3 + -llnl_gamma 5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Gd+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Gd+3 # Enthalpy of formation: -164.2 kcal/mol -H+ = H+ - -llnl_gamma 9.0000 +H+ = H+ + -llnl_gamma 9 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction H+ + -delta_H 0 kJ/mol # Calculated enthalpy of reaction H+ # Enthalpy of formation: -0 kJ/mol -He = He - -llnl_gamma 3.0000 +He = He + -llnl_gamma 3 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction He + -delta_H 0 kJ/mol # Calculated enthalpy of reaction He # Enthalpy of formation: -0.15 kcal/mol -H2AsO4- = H2AsO4- - -llnl_gamma 4.0000 +H2AsO4- = H2AsO4- + -llnl_gamma 4 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction H2AsO4- + -delta_H 0 kJ/mol # Calculated enthalpy of reaction H2AsO4- # Enthalpy of formation: -217.39 kcal/mol -HCO3- = HCO3- - -llnl_gamma 4.0000 +HCO3- = HCO3- + -llnl_gamma 4 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction HCO3- + -delta_H 0 kJ/mol # Calculated enthalpy of reaction HCO3- # Enthalpy of formation: -164.898 kcal/mol -HPO4-2 = HPO4-2 - -llnl_gamma 4.0000 +HPO4-2 = HPO4-2 + -llnl_gamma 4 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction HPO4-2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction HPO4-2 # Enthalpy of formation: -308.815 kcal/mol -Hf+4 = Hf+4 +Hf+4 = Hf+4 log_k 0 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hf+4 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf+4 # Enthalpy of formation: -0 kcal/mol -Hg+2 = Hg+2 - -llnl_gamma 5.0000 +Hg+2 = Hg+2 + -llnl_gamma 5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Hg+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Hg+2 # Enthalpy of formation: 40.67 kcal/mol -Ho+3 = Ho+3 - -llnl_gamma 5.0000 +Ho+3 = Ho+3 + -llnl_gamma 5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ho+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ho+3 # Enthalpy of formation: -169 kcal/mol -I- = I- - -llnl_gamma 3.0000 +I- = I- + -llnl_gamma 3 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction I- + -delta_H 0 kJ/mol # Calculated enthalpy of reaction I- # Enthalpy of formation: -13.6 kcal/mol -In+3 = In+3 - -llnl_gamma 9.0000 +In+3 = In+3 + -llnl_gamma 9 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction In+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction In+3 # Enthalpy of formation: -25 kcal/mol -K+ = K+ - -llnl_gamma 3.0000 +K+ = K+ + -llnl_gamma 3 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction K+ + -delta_H 0 kJ/mol # Calculated enthalpy of reaction K+ # Enthalpy of formation: -60.27 kcal/mol -Kr = Kr - -llnl_gamma 3.0000 +Kr = Kr + -llnl_gamma 3 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Kr + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Kr # Enthalpy of formation: -3.65 kcal/mol -La+3 = La+3 - -llnl_gamma 9.0000 +La+3 = La+3 + -llnl_gamma 9 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction La+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction La+3 # Enthalpy of formation: -169.6 kcal/mol -Li+ = Li+ - -llnl_gamma 6.0000 +Li+ = Li+ + -llnl_gamma 6 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Li+ + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Li+ # Enthalpy of formation: -66.552 kcal/mol -Lu+3 = Lu+3 - -llnl_gamma 5.0000 +Lu+3 = Lu+3 + -llnl_gamma 5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Lu+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Lu+3 # Enthalpy of formation: -167.9 kcal/mol -Mg+2 = Mg+2 - -llnl_gamma 8.0000 +Mg+2 = Mg+2 + -llnl_gamma 8 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Mg+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Mg+2 # Enthalpy of formation: -111.367 kcal/mol -Mn+2 = Mn+2 - -llnl_gamma 6.0000 +Mn+2 = Mn+2 + -llnl_gamma 6 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Mn+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Mn+2 # Enthalpy of formation: -52.724 kcal/mol -MoO4-2 = MoO4-2 - -llnl_gamma 4.5000 +MoO4-2 = MoO4-2 + -llnl_gamma 4.5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction MoO4-2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction MoO4-2 # Enthalpy of formation: -238.5 kcal/mol -NH3 = NH3 - -llnl_gamma 3.0000 +NH3 = NH3 + -llnl_gamma 3 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction NH3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction NH3 # Enthalpy of formation: -19.44 kcal/mol -Na+ = Na+ - -llnl_gamma 4.0000 +Na+ = Na+ + -llnl_gamma 4 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Na+ + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Na+ # Enthalpy of formation: -57.433 kcal/mol -Nd+3 = Nd+3 - -llnl_gamma 9.0000 +Nd+3 = Nd+3 + -llnl_gamma 9 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Nd+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Nd+3 # Enthalpy of formation: -166.5 kcal/mol -Ne = Ne - -llnl_gamma 3.0000 +Ne = Ne + -llnl_gamma 3 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ne + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ne # Enthalpy of formation: -0.87 kcal/mol -Ni+2 = Ni+2 - -llnl_gamma 6.0000 +Ni+2 = Ni+2 + -llnl_gamma 6 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ni+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ni+2 # Enthalpy of formation: -12.9 kcal/mol -Np+4 = Np+4 - -llnl_gamma 5.5000 +Np+4 = Np+4 + -llnl_gamma 5.5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Np+4 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Np+4 # Enthalpy of formation: -556.001 kJ/mol -H2O = H2O - -llnl_gamma 3.0000 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction H2O +H2O = H2O + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction H2O # Enthalpy of formation: -68.317 kcal/mol -O_phthalate-2 = O_phthalate-2 - -llnl_gamma 4.0000 +O_phthalate-2 = O_phthalate-2 + -llnl_gamma 4 log_k 0 - -delta_H 0 # Not possible to calculate enthalpy of reaction O_phthalate-2 + -delta_H 0 # Not possible to calculate enthalpy of reaction O_phthalate-2 # Enthalpy of formation: -0 kcal/mol -Pb+2 = Pb+2 - -llnl_gamma 4.5000 +Pb+2 = Pb+2 + -llnl_gamma 4.5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pb+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pb+2 # Enthalpy of formation: 0.22 kcal/mol -Pd+2 = Pd+2 - -llnl_gamma 4.5000 +Pd+2 = Pd+2 + -llnl_gamma 4.5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pd+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pd+2 # Enthalpy of formation: 42.08 kcal/mol -Pm+3 = Pm+3 +Pm+3 = Pm+3 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pm+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pm+3 # Enthalpy of formation: -688 kJ/mol -Pr+3 = Pr+3 - -llnl_gamma 9.0000 +Pr+3 = Pr+3 + -llnl_gamma 9 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pr+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pr+3 # Enthalpy of formation: -168.8 kcal/mol -Pu+4 = Pu+4 - -llnl_gamma 5.5000 +Pu+4 = Pu+4 + -llnl_gamma 5.5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pu+4 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pu+4 # Enthalpy of formation: -535.893 kJ/mol -Ra+2 = Ra+2 - -llnl_gamma 5.0000 +Ra+2 = Ra+2 + -llnl_gamma 5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ra+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ra+2 # Enthalpy of formation: -126.1 kcal/mol -Rb+ = Rb+ - -llnl_gamma 2.5000 +Rb+ = Rb+ + -llnl_gamma 2.5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Rb+ + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Rb+ # Enthalpy of formation: -60.02 kcal/mol -ReO4- = ReO4- - -llnl_gamma 4.0000 +ReO4- = ReO4- + -llnl_gamma 4 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction ReO4- + -delta_H 0 kJ/mol # Calculated enthalpy of reaction ReO4- # Enthalpy of formation: -188.2 kcal/mol -Rn = Rn - -llnl_gamma 3.0000 +Rn = Rn + -llnl_gamma 3 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Rn + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Rn # Enthalpy of formation: -5 kcal/mol -RuO4-2 = RuO4-2 - -llnl_gamma 4.0000 +RuO4-2 = RuO4-2 + -llnl_gamma 4 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction RuO4-2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction RuO4-2 # Enthalpy of formation: -457.075 kJ/mol -SO4-2 = SO4-2 - -llnl_gamma 4.0000 +SO4-2 = SO4-2 + -llnl_gamma 4 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction SO4-2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction SO4-2 # Enthalpy of formation: -217.4 kcal/mol -Sb(OH)3 = Sb(OH)3 - -llnl_gamma 3.0000 +Sb(OH)3 = Sb(OH)3 + -llnl_gamma 3 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sb(OH)3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sb(OH)3 # Enthalpy of formation: -773.789 kJ/mol -Sc+3 = Sc+3 - -llnl_gamma 9.0000 +Sc+3 = Sc+3 + -llnl_gamma 9 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sc+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sc+3 # Enthalpy of formation: -146.8 kcal/mol -SeO3-2 = SeO3-2 - -llnl_gamma 4.0000 +SeO3-2 = SeO3-2 + -llnl_gamma 4 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction SeO3-2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction SeO3-2 # Enthalpy of formation: -121.7 kcal/mol -SiO2 = SiO2 - -llnl_gamma 3.0000 +SiO2 = SiO2 + -llnl_gamma 3 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction SiO2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction SiO2 # Enthalpy of formation: -209.775 kcal/mol -Sm+3 = Sm+3 - -llnl_gamma 9.0000 +Sm+3 = Sm+3 + -llnl_gamma 9 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sm+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sm+3 # Enthalpy of formation: -165.2 kcal/mol -Sn+2 = Sn+2 - -llnl_gamma 6.0000 +Sn+2 = Sn+2 + -llnl_gamma 6 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sn+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sn+2 # Enthalpy of formation: -2.1 kcal/mol -Sr+2 = Sr+2 - -llnl_gamma 5.0000 +Sr+2 = Sr+2 + -llnl_gamma 5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sr+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sr+2 # Enthalpy of formation: -131.67 kcal/mol -Tb+3 = Tb+3 - -llnl_gamma 5.0000 +Tb+3 = Tb+3 + -llnl_gamma 5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tb+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tb+3 # Enthalpy of formation: -166.9 kcal/mol -TcO4- = TcO4- - -llnl_gamma 4.0000 +TcO4- = TcO4- + -llnl_gamma 4 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction TcO4- + -delta_H 0 kJ/mol # Calculated enthalpy of reaction TcO4- # Enthalpy of formation: -716.269 kJ/mol -Th+4 = Th+4 - -llnl_gamma 11.0000 +Th+4 = Th+4 + -llnl_gamma 11 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Th+4 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Th+4 # Enthalpy of formation: -183.8 kcal/mol -Ti(OH)4 = Ti(OH)4 - -llnl_gamma 3.0000 +Ti(OH)4 = Ti(OH)4 + -llnl_gamma 3 log_k 0 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ti(OH)4 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti(OH)4 # Enthalpy of formation: -0 kcal/mol -Tl+ = Tl+ - -llnl_gamma 2.5000 +Tl+ = Tl+ + -llnl_gamma 2.5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tl+ + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tl+ # Enthalpy of formation: 1.28 kcal/mol -Tm+3 = Tm+3 - -llnl_gamma 5.0000 +Tm+3 = Tm+3 + -llnl_gamma 5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tm+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tm+3 # Enthalpy of formation: -168.5 kcal/mol -UO2+2 = UO2+2 - -llnl_gamma 4.5000 +UO2+2 = UO2+2 + -llnl_gamma 4.5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction UO2+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction UO2+2 # Enthalpy of formation: -1019 kJ/mol -VO+2 = VO+2 - -llnl_gamma 4.5000 +VO+2 = VO+2 + -llnl_gamma 4.5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction VO+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction VO+2 # Enthalpy of formation: -116.3 kcal/mol -WO4-2 = WO4-2 - -llnl_gamma 5.0000 +WO4-2 = WO4-2 + -llnl_gamma 5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction WO4-2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction WO4-2 # Enthalpy of formation: -257.1 kcal/mol -Xe = Xe - -llnl_gamma 3.0000 +Xe = Xe + -llnl_gamma 3 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Xe + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Xe # Enthalpy of formation: -4.51 kcal/mol -Y+3 = Y+3 - -llnl_gamma 9.0000 +Y+3 = Y+3 + -llnl_gamma 9 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Y+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Y+3 # Enthalpy of formation: -170.9 kcal/mol -Yb+3 = Yb+3 - -llnl_gamma 5.0000 +Yb+3 = Yb+3 + -llnl_gamma 5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Yb+3 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Yb+3 # Enthalpy of formation: -160.3 kcal/mol -Zn+2 = Zn+2 - -llnl_gamma 6.0000 +Zn+2 = Zn+2 + -llnl_gamma 6 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Zn+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Zn+2 # Enthalpy of formation: -36.66 kcal/mol -Zr(OH)2+2 = Zr(OH)2+2 - -llnl_gamma 4.5000 +Zr(OH)2+2 = Zr(OH)2+2 + -llnl_gamma 4.5 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Zr(OH)2+2 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Zr(OH)2+2 # Enthalpy of formation: -260.717 kcal/mol -2H2O = O2 + 4H+ + 4e- +2 H2O = O2 + 4 H+ + 4 e- -CO2_llnl_gamma - log_k -85.9951 - -delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2 + log_k -85.9951 + -delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2 # Enthalpy of formation: -2.9 kcal/mol - -analytic 38.0229 7.99407E-03 -2.7655e+004 -1.4506e+001 199838.45 + -analytic 38.0229 7.99407E-3 -2.7655e+4 -1.4506e+1 199838.45 # Range: 0-300 - 1.0000 SO4-- + 1.0000 H+ = HS- +2.0000 O2 - -llnl_gamma 3.5 - log_k -138.3169 - -delta_H 869.226 kJ/mol # Calculated enthalpy of reaction HS- + SO4-2 + H+ = HS- + 2 O2 + -llnl_gamma 3.5 + log_k -138.3169 + -delta_H 869.226 kJ/mol # Calculated enthalpy of reaction HS- # Enthalpy of formation: -3.85 kcal/mol - -analytic 2.6251e+001 3.9525e-002 -4.5443e+004 -1.1107e+001 3.1843e+005 + -analytic 2.6251e+1 3.9525e-2 -4.5443e+4 -1.1107e+1 3.1843e+5 # -Range: 0-300 - .5000 O2 + 2.0000 HS- = S2-- + H2O + .5 O2 + 2 HS- = S2-2 + H2O #2 HS- = S2-- +2 H+ + 2e- - -llnl_gamma 4.0 - log_k 33.2673 - -delta_H 0 # Not possible to calculate enthalpy of reaction S2-2 + -llnl_gamma 4 + log_k 33.2673 + -delta_H 0 # Not possible to calculate enthalpy of reaction S2-2 # Enthalpy of formation: -0 kcal/mol - -analytic 0.21730E+02 -0.12307E-02 0.10098E+05 -0.88813E+01 0.15757E+03 - -mass_balance S(-2)2 + -analytic 0.2173E+2 -0.12307E-2 0.10098E+5 -0.88813E+1 0.15757E+3 + -mass_balance S(-2)2 # -Range: 0-300 # -add_logk Log_K_O2 0.5 -2.0000 H+ + 2.0000 SO3-- = S2O3-- + O2 + H2O - -llnl_gamma 4.0 - log_k -40.2906 - -delta_H 0 # Not possible to calculate enthalpy of reaction S2O3-2 +2 H+ + 2 SO3-2 = S2O3-2 + O2 + H2O + -llnl_gamma 4 + log_k -40.2906 + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O3-2 # Enthalpy of formation: -0 kcal/mol - -analytic 0.77679E+02 0.65761E-01 -0.15438E+05 -0.34651E+02 -0.24092E+03 + -analytic 0.77679E+2 0.65761E-1 -0.15438E+5 -0.34651E+2 -0.24092E+3 # -Range: 0-300 - 1.0000 H+ + 1.0000 Ag+ + 0.2500 O2 = Ag++ +0.5000 H2O - -llnl_gamma 4.5 - log_k -12.1244 - -delta_H 22.9764 kJ/mol # Calculated enthalpy of reaction Ag+2 + H+ + Ag+ + 0.25 O2 = Ag+2 + 0.5 H2O + -llnl_gamma 4.5 + log_k -12.1244 + -delta_H 22.9764 kJ/mol # Calculated enthalpy of reaction Ag+2 # Enthalpy of formation: 64.2 kcal/mol - -analytic -4.7312e+001 -1.5239e-002 -4.1954e+002 1.6622e+001 -6.5328e+000 + -analytic -4.7312e+1 -1.5239e-2 -4.1954e+2 1.6622e+1 -6.5328e+0 # -Range: 0-300 - 1.0000 Am+++ + 0.5000 H2O = Am++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -60.3792 - -delta_H 401.953 kJ/mol # Calculated enthalpy of reaction Am+2 + Am+3 + 0.5 H2O = Am+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -60.3792 + -delta_H 401.953 kJ/mol # Calculated enthalpy of reaction Am+2 # Enthalpy of formation: -354.633 kJ/mol - -analytic 1.4922e+001 3.5993e-003 -2.0987e+004 -2.4146e+000 -3.2749e+002 + -analytic 1.4922e+1 3.5993e-3 -2.0987e+4 -2.4146e+0 -3.2749e+2 # -Range: 0-300 - 1.0000 H+ + 1.0000 Am+++ + 0.2500 O2 = Am++++ +0.5000 H2O - -llnl_gamma 5.5 - log_k -22.7073 - -delta_H 70.8142 kJ/mol # Calculated enthalpy of reaction Am+4 + H+ + Am+3 + 0.25 O2 = Am+4 + 0.5 H2O + -llnl_gamma 5.5 + log_k -22.7073 + -delta_H 70.8142 kJ/mol # Calculated enthalpy of reaction Am+4 # Enthalpy of formation: -406 kJ/mol - -analytic -1.7460e+001 -2.2336e-003 -3.5139e+003 2.9102e+000 -5.4826e+001 + -analytic -1.746e+1 -2.2336e-3 -3.5139e+3 2.9102e+0 -5.4826e+1 # -Range: 0-300 - 1.0000 H2O + 1.0000 Am+++ + 0.5000 O2 = AmO2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -15.384 - -delta_H 104.345 kJ/mol # Calculated enthalpy of reaction AmO2+ + H2O + Am+3 + 0.5 O2 = AmO2+ + 2 H+ + -llnl_gamma 4 + log_k -15.384 + -delta_H 104.345 kJ/mol # Calculated enthalpy of reaction AmO2+ # Enthalpy of formation: -804.26 kJ/mol - -analytic 1.4110e+001 6.9728e-003 -4.2098e+003 -6.0936e+000 -2.1192e+005 + -analytic 1.411e+1 6.9728e-3 -4.2098e+3 -6.0936e+0 -2.1192e+5 # -Range: 0-300 - 1.0000 Am+++ + 0.7500 O2 + 0.5000 H2O = AmO2++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -20.862 - -delta_H 117.959 kJ/mol # Calculated enthalpy of reaction AmO2+2 + Am+3 + 0.75 O2 + 0.5 H2O = AmO2+2 + H+ + -llnl_gamma 4.5 + log_k -20.862 + -delta_H 117.959 kJ/mol # Calculated enthalpy of reaction AmO2+2 # Enthalpy of formation: -650.76 kJ/mol - -analytic 5.7163e+001 4.0278e-003 -8.4633e+003 -2.0550e+001 -1.3208e+002 + -analytic 5.7163e+1 4.0278e-3 -8.4633e+3 -2.055e+1 -1.3208e+2 # -Range: 0-300 - 1.0000 H2AsO4- + 1.0000 H+ = AsH3 +2.0000 O2 - -llnl_gamma 3.0 - log_k -155.1907 - -delta_H 931.183 kJ/mol # Calculated enthalpy of reaction AsH3 + H2AsO4- + H+ = AsH3 + 2 O2 + -llnl_gamma 3 + log_k -155.1907 + -delta_H 931.183 kJ/mol # Calculated enthalpy of reaction AsH3 # Enthalpy of formation: 10.968 kcal/mol - -analytic 2.8310e+002 9.6961e-002 -5.4830e+004 -1.1449e+002 -9.3119e+002 + -analytic 2.831e+2 9.6961e-2 -5.483e+4 -1.1449e+2 -9.3119e+2 # -Range: 0-200 - 2.0000 H+ + 1.0000 Au+ + 0.5000 O2 = Au+++ +1.0000 H2O - -llnl_gamma 5.0 - log_k -4.3506 - -delta_H -73.2911 kJ/mol # Calculated enthalpy of reaction Au+3 + 2 H+ + Au+ + 0.5 O2 = Au+3 + H2O + -llnl_gamma 5 + log_k -4.3506 + -delta_H -73.2911 kJ/mol # Calculated enthalpy of reaction Au+3 # Enthalpy of formation: 96.93 kcal/mol - -analytic -6.8661e+001 -2.6838e-002 4.4549e+003 2.3178e+001 6.9534e+001 + -analytic -6.8661e+1 -2.6838e-2 4.4549e+3 2.3178e+1 6.9534e+1 # -Range: 0-300 - 1.0000 H2O + 1.0000 B(OH)3 = BH4- +2.0000 O2 +1.0000 H+ - -llnl_gamma 4.0 - log_k -237.1028 - -delta_H 1384.24 kJ/mol # Calculated enthalpy of reaction BH4- + H2O + B(OH)3 = BH4- + 2 O2 + H+ + -llnl_gamma 4 + log_k -237.1028 + -delta_H 1384.24 kJ/mol # Calculated enthalpy of reaction BH4- # Enthalpy of formation: 48.131 kJ/mol - -analytic -7.4930e+001 -7.2794e-003 -6.9168e+004 2.9105e+001 -1.0793e+003 + -analytic -7.493e+1 -7.2794e-3 -6.9168e+4 2.9105e+1 -1.0793e+3 # -Range: 0-300 - 3.0000 Br- + 2.0000 H+ + 0.5000 O2 = Br3- +1.0000 H2O - -llnl_gamma 4.0 - log_k +7.0696 - -delta_H -45.6767 kJ/mol # Calculated enthalpy of reaction Br3- + 3 Br- + 2 H+ + 0.5 O2 = Br3- + H2O + -llnl_gamma 4 + log_k 7.0696 + -delta_H -45.6767 kJ/mol # Calculated enthalpy of reaction Br3- # Enthalpy of formation: -31.17 kcal/mol - -analytic 1.4899e+002 6.4017e-002 -3.3831e+002 -6.4596e+001 -5.3232e+000 + -analytic 1.4899e+2 6.4017e-2 -3.3831e+2 -6.4596e+1 -5.3232e+0 # -Range: 0-300 - 1.0000 Br- + 0.5000 O2 = BrO- - -llnl_gamma 4.0 - log_k -10.9167 - -delta_H 33.4302 kJ/mol # Calculated enthalpy of reaction BrO- + Br- + 0.5 O2 = BrO- + -llnl_gamma 4 + log_k -10.9167 + -delta_H 33.4302 kJ/mol # Calculated enthalpy of reaction BrO- # Enthalpy of formation: -22.5 kcal/mol - -analytic 5.4335e+001 1.9509e-003 -4.2860e+003 -2.0799e+001 -6.6896e+001 + -analytic 5.4335e+1 1.9509e-3 -4.286e+3 -2.0799e+1 -6.6896e+1 # -Range: 0-300 - 1.5000 O2 + 1.0000 Br- = BrO3- - -llnl_gamma 3.5 - log_k -17.1443 - -delta_H 72.6342 kJ/mol # Calculated enthalpy of reaction BrO3- + 1.5 O2 + Br- = BrO3- + -llnl_gamma 3.5 + log_k -17.1443 + -delta_H 72.6342 kJ/mol # Calculated enthalpy of reaction BrO3- # Enthalpy of formation: -16.03 kcal/mol - -analytic 3.7156e+001 -4.7855e-003 -4.6208e+003 -1.4136e+001 -2.1385e+005 + -analytic 3.7156e+1 -4.7855e-3 -4.6208e+3 -1.4136e+1 -2.1385e+5 # -Range: 0-300 - 2.0000 O2 + 1.0000 Br- = BrO4- - -llnl_gamma 4.0 - log_k -33.104 - -delta_H 158.741 kJ/mol # Calculated enthalpy of reaction BrO4- + 2 O2 + Br- = BrO4- + -llnl_gamma 4 + log_k -33.104 + -delta_H 158.741 kJ/mol # Calculated enthalpy of reaction BrO4- # Enthalpy of formation: 3.1 kcal/mol - -analytic 8.1393e+001 -2.3409e-003 -1.2290e+004 -2.9336e+001 -1.9180e+002 + -analytic 8.1393e+1 -2.3409e-3 -1.229e+4 -2.9336e+1 -1.918e+2 # -Range: 0-300 -# 1.0000 NH3 + 1.0000 HCO3- = CN- +2.0000 H2O +0.5000 O2 -# -llnl_gamma 3.0 +# 1.0000 NH3 + 1.0000 HCO3- = CN- +2.0000 H2O +0.5000 O2 +# -llnl_gamma 3.0 # log_k -56.0505 # -delta_H 344.151 kJ/mol # Calculated enthalpy of reaction CN- # # Enthalpy of formation: 36 kcal/mol @@ -845,493 +849,493 @@ Zr(OH)2+2 = Zr(OH)2+2 # # -Range: 0-300 Cyanide- = Cyanide- - log_k 0 + log_k 0 - H+ + HCO3- + H2O = CH4 + 2.0000 O2 - -llnl_gamma 3.0 - log_k -144.1412 - -delta_H 863.599 kJ/mol # Calculated enthalpy of reaction CH4 + H+ + HCO3- + H2O = CH4 + 2 O2 + -llnl_gamma 3 + log_k -144.1412 + -delta_H 863.599 kJ/mol # Calculated enthalpy of reaction CH4 # Enthalpy of formation: -21.01 kcal/mol - -analytic -0.41698E+02 0.36584E-01 -0.40675E+05 0.93479E+01 -0.63468E+03 + -analytic -0.41698E+2 0.36584E-1 -0.40675E+5 0.93479E+1 -0.63468E+3 # -Range: 0-300 - 2.0000 H+ + 2.0000 HCO3- + H2O = C2H6 + 3.5000 O2 - -llnl_gamma 3.0 - log_k -228.6072 - -delta_H 0 # Not possible to calculate enthalpy of reaction C2H6 + 2 H+ + 2 HCO3- + H2O = C2H6 + 3.5 O2 + -llnl_gamma 3 + log_k -228.6072 + -delta_H 0 # Not possible to calculate enthalpy of reaction C2H6 # Enthalpy of formation: -0 kcal/mol - -analytic -0.10777E+02 0.72105E-01 -0.67489E+05 -0.13915E+02 -0.10531E+04 + -analytic -0.10777E+2 0.72105E-1 -0.67489E+5 -0.13915E+2 -0.10531E+4 # -Range: 0-300 - 2.000 H+ + 2.0000 HCO3- = C2H4 + 3.0000 O2 - -llnl_gamma 3.0 - log_k -254.5034 - -delta_H 1446.6 kJ/mol # Calculated enthalpy of reaction C2H4 + 2 H+ + 2 HCO3- = C2H4 + 3 O2 + -llnl_gamma 3 + log_k -254.5034 + -delta_H 1446.6 kJ/mol # Calculated enthalpy of reaction C2H4 # Enthalpy of formation: 24.65 kcal/mol - -analytic -0.30329E+02 0.71187E-01 -0.73140E+05 0.00000E+00 0.00000E+00 + -analytic -0.30329E+2 0.71187E-1 -0.7314E+5 0E+0 0E+0 # -Range: 0-300 - 1.0000 HCO3- + 1.0000 H+ = CO +1.0000 H2O +0.5000 O2 - -llnl_gamma 3.0 - log_k -41.7002 - -delta_H 277.069 kJ/mol # Calculated enthalpy of reaction CO + HCO3- + H+ = CO + H2O + 0.5 O2 + -llnl_gamma 3 + log_k -41.7002 + -delta_H 277.069 kJ/mol # Calculated enthalpy of reaction CO # Enthalpy of formation: -28.91 kcal/mol - -analytic 1.0028e+002 4.6877e-002 -1.8062e+004 -4.0263e+001 3.8031e+005 + -analytic 1.0028e+2 4.6877e-2 -1.8062e+4 -4.0263e+1 3.8031e+5 # -Range: 0-300 - 1.0000 Ce+++ + 0.5000 H2O = Ce++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -83.6754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+2 + Ce+3 + 0.5 H2O = Ce+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -83.6754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+2 # Enthalpy of formation: -0 kcal/mol - - 1.0000 H+ + 1.0000 Ce+++ + 0.2500 O2 = Ce++++ +0.5000 H2O - -llnl_gamma 5.5 - log_k -7.9154 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+4 + + H+ + Ce+3 + 0.25 O2 = Ce+4 + 0.5 H2O + -llnl_gamma 5.5 + log_k -7.9154 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+4 # Enthalpy of formation: -0 kcal/mol - - 1.0000 Cl- + 0.5000 O2 = ClO- - -llnl_gamma 4.0 - log_k -15.1014 - -delta_H 66.0361 kJ/mol # Calculated enthalpy of reaction ClO- + + Cl- + 0.5 O2 = ClO- + -llnl_gamma 4 + log_k -15.1014 + -delta_H 66.0361 kJ/mol # Calculated enthalpy of reaction ClO- # Enthalpy of formation: -25.6 kcal/mol - -analytic 6.1314e+001 3.4812e-003 -6.0952e+003 -2.3043e+001 -9.5128e+001 + -analytic 6.1314e+1 3.4812e-3 -6.0952e+3 -2.3043e+1 -9.5128e+1 # -Range: 0-300 - 1.0000 O2 + 1.0000 Cl- = ClO2- - -llnl_gamma 4.0 - log_k -23.108 - -delta_H 112.688 kJ/mol # Calculated enthalpy of reaction ClO2- + O2 + Cl- = ClO2- + -llnl_gamma 4 + log_k -23.108 + -delta_H 112.688 kJ/mol # Calculated enthalpy of reaction ClO2- # Enthalpy of formation: -15.9 kcal/mol - -analytic 3.3638e+000 -6.1675e-003 -4.9726e+003 -2.0467e+000 -2.5769e+005 + -analytic 3.3638e+0 -6.1675e-3 -4.9726e+3 -2.0467e+0 -2.5769e+5 # -Range: 0-300 - 1.5000 O2 + 1.0000 Cl- = ClO3- - -llnl_gamma 3.5 - log_k -17.2608 - -delta_H 81.3077 kJ/mol # Calculated enthalpy of reaction ClO3- + 1.5 O2 + Cl- = ClO3- + -llnl_gamma 3.5 + log_k -17.2608 + -delta_H 81.3077 kJ/mol # Calculated enthalpy of reaction ClO3- # Enthalpy of formation: -24.85 kcal/mol - -analytic 2.8852e+001 -4.8281e-003 -4.6779e+003 -1.0772e+001 -2.0783e+005 + -analytic 2.8852e+1 -4.8281e-3 -4.6779e+3 -1.0772e+1 -2.0783e+5 # -Range: 0-300 - 2.0000 O2 + 1.0000 Cl- = ClO4- - -llnl_gamma 3.5 - log_k -15.7091 - -delta_H 62.0194 kJ/mol # Calculated enthalpy of reaction ClO4- + 2 O2 + Cl- = ClO4- + -llnl_gamma 3.5 + log_k -15.7091 + -delta_H 62.0194 kJ/mol # Calculated enthalpy of reaction ClO4- # Enthalpy of formation: -30.91 kcal/mol - -analytic 7.0280e+001 -6.8927e-005 -5.5690e+003 -2.6446e+001 -1.6596e+005 + -analytic 7.028e+1 -6.8927e-5 -5.569e+3 -2.6446e+1 -1.6596e+5 # -Range: 0-300 - 1.0000 H+ + 1.0000 Co++ + 0.2500 O2 = Co+++ +0.5000 H2O - -llnl_gamma 5.0 - log_k -11.4845 - -delta_H 10.3198 kJ/mol # Calculated enthalpy of reaction Co+3 + H+ + Co+2 + 0.25 O2 = Co+3 + 0.5 H2O + -llnl_gamma 5 + log_k -11.4845 + -delta_H 10.3198 kJ/mol # Calculated enthalpy of reaction Co+3 # Enthalpy of formation: 22 kcal/mol - -analytic -2.2827e+001 -1.2222e-002 -7.2117e+002 7.0306e+000 -1.1247e+001 + -analytic -2.2827e+1 -1.2222e-2 -7.2117e+2 7.0306e+0 -1.1247e+1 # -Range: 0-300 - 4.0000 H+ + 1.0000 CrO4-- = Cr++ +2.0000 H2O +1.0000 O2 - -llnl_gamma 4.5 - log_k -21.6373 - -delta_H 153.829 kJ/mol # Calculated enthalpy of reaction Cr+2 + 4 H+ + CrO4-2 = Cr+2 + 2 H2O + O2 + -llnl_gamma 4.5 + log_k -21.6373 + -delta_H 153.829 kJ/mol # Calculated enthalpy of reaction Cr+2 # Enthalpy of formation: -34.3 kcal/mol - -analytic 6.9003e+001 6.2884e-002 -6.9847e+003 -3.4720e+001 -1.0901e+002 + -analytic 6.9003e+1 6.2884e-2 -6.9847e+3 -3.472e+1 -1.0901e+2 # -Range: 0-300 - 5.0000 H+ + 1.0000 CrO4-- = Cr+++ +2.5000 H2O +0.7500 O2 - -llnl_gamma 9.0 - log_k +8.3842 - -delta_H -81.0336 kJ/mol # Calculated enthalpy of reaction Cr+3 + 5 H+ + CrO4-2 = Cr+3 + 2.5 H2O + 0.75 O2 + -llnl_gamma 9 + log_k 8.3842 + -delta_H -81.0336 kJ/mol # Calculated enthalpy of reaction Cr+3 # Enthalpy of formation: -57 kcal/mol - -analytic 5.1963e+001 6.0932e-002 5.4256e+003 -3.2290e+001 8.4645e+001 + -analytic 5.1963e+1 6.0932e-2 5.4256e+3 -3.229e+1 8.4645e+1 # -Range: 0-300 - 0.5000 H2O + 1.0000 CrO4-- = CrO4--- +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.0 - log_k -19.7709 - -delta_H 0 # Not possible to calculate enthalpy of reaction CrO4-3 + 0.5 H2O + CrO4-2 = CrO4-3 + H+ + 0.25 O2 + -llnl_gamma 4 + log_k -19.7709 + -delta_H 0 # Not possible to calculate enthalpy of reaction CrO4-3 # Enthalpy of formation: -0 kcal/mol - - 1.0000 Cu++ + 0.5000 H2O = Cu+ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.0 - log_k -18.7704 - -delta_H 145.877 kJ/mol # Calculated enthalpy of reaction Cu+ + + Cu+2 + 0.5 H2O = Cu+ + H+ + 0.25 O2 + -llnl_gamma 4 + log_k -18.7704 + -delta_H 145.877 kJ/mol # Calculated enthalpy of reaction Cu+ # Enthalpy of formation: 17.132 kcal/mol - -analytic 3.7909e+001 1.3731e-002 -8.1506e+003 -1.3508e+001 -1.2719e+002 + -analytic 3.7909e+1 1.3731e-2 -8.1506e+3 -1.3508e+1 -1.2719e+2 # -Range: 0-300 - 1.0000 Dy+++ + 0.5000 H2O = Dy++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -61.0754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy+2 + Dy+3 + 0.5 H2O = Dy+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -61.0754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy+2 # Enthalpy of formation: -0 kcal/mol - - 1.0000 Er+++ + 0.5000 H2O = Er++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -70.1754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er+2 + + Er+3 + 0.5 H2O = Er+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -70.1754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er+2 # Enthalpy of formation: -0 kcal/mol - - 1.0000 Eu+++ + 0.5000 H2O = Eu++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -27.5115 - -delta_H 217.708 kJ/mol # Calculated enthalpy of reaction Eu+2 + + Eu+3 + 0.5 H2O = Eu+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -27.5115 + -delta_H 217.708 kJ/mol # Calculated enthalpy of reaction Eu+2 # Enthalpy of formation: -126.1 kcal/mol - -analytic 3.0300e+001 1.4126e-002 -1.2319e+004 -9.0585e+000 1.5289e+005 + -analytic 3.03e+1 1.4126e-2 -1.2319e+4 -9.0585e+0 1.5289e+5 # -Range: 0-300 - 1.0000 H+ + 1.0000 Fe++ + 0.2500 O2 = Fe+++ +0.5000 H2O - -llnl_gamma 9.0 - log_k +8.4899 - -delta_H -97.209 kJ/mol # Calculated enthalpy of reaction Fe+3 + H+ + Fe+2 + 0.25 O2 = Fe+3 + 0.5 H2O + -llnl_gamma 9 + log_k 8.4899 + -delta_H -97.209 kJ/mol # Calculated enthalpy of reaction Fe+3 # Enthalpy of formation: -11.85 kcal/mol - -analytic -1.7808e+001 -1.1753e-002 4.7609e+003 5.5866e+000 7.4295e+001 + -analytic -1.7808e+1 -1.1753e-2 4.7609e+3 5.5866e+0 7.4295e+1 # -Range: 0-300 - 1.0000 Gd+++ + 0.5000 H2O = Gd++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -84.6754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd+2 + Gd+3 + 0.5 H2O = Gd+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -84.6754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd+2 # Enthalpy of formation: -0 kcal/mol - - 1.0000 H2O = H2 +0.5000 O2 + + H2O = H2 + 0.5 O2 -CO2_llnl_gamma - log_k -46.1066 - -delta_H 275.588 kJ/mol # Calculated enthalpy of reaction H2 + log_k -46.1066 + -delta_H 275.588 kJ/mol # Calculated enthalpy of reaction H2 # Enthalpy of formation: -1 kcal/mol - -analytic 6.6835e+001 1.7172e-002 -1.8849e+004 -2.4092e+001 4.2501e+005 + -analytic 6.6835e+1 1.7172e-2 -1.8849e+4 -2.4092e+1 4.2501e+5 # -Range: 0-300 - 1.0000 H2AsO4- = H2AsO3- +0.5000 O2 - -llnl_gamma 4.0 - log_k -30.5349 - -delta_H 188.698 kJ/mol # Calculated enthalpy of reaction H2AsO3- + H2AsO4- = H2AsO3- + 0.5 O2 + -llnl_gamma 4 + log_k -30.5349 + -delta_H 188.698 kJ/mol # Calculated enthalpy of reaction H2AsO3- # Enthalpy of formation: -170.84 kcal/mol - -analytic 7.4245e+001 1.4885e-002 -1.4218e+004 -2.6403e+001 3.3822e+005 + -analytic 7.4245e+1 1.4885e-2 -1.4218e+4 -2.6403e+1 3.3822e+5 # -Range: 0-300 - 1.0000 SO4-- + 1.0000 H+ + 0.5000 O2 = HSO5- - -llnl_gamma 4.0 - log_k -17.2865 - -delta_H 140.038 kJ/mol # Calculated enthalpy of reaction HSO5- + SO4-2 + H+ + 0.5 O2 = HSO5- + -llnl_gamma 4 + log_k -17.2865 + -delta_H 140.038 kJ/mol # Calculated enthalpy of reaction HSO5- # Enthalpy of formation: -185.38 kcal/mol - -analytic 5.9944e+001 3.0904e-002 -7.7494e+003 -2.4420e+001 -1.2094e+002 + -analytic 5.9944e+1 3.0904e-2 -7.7494e+3 -2.442e+1 -1.2094e+2 # -Range: 0-300 - 1.0000 SeO3-- + 1.0000 H+ = HSe- +1.5000 O2 - -llnl_gamma 4.0 - log_k -76.8418 - -delta_H 506.892 kJ/mol # Calculated enthalpy of reaction HSe- + SeO3-2 + H+ = HSe- + 1.5 O2 + -llnl_gamma 4 + log_k -76.8418 + -delta_H 506.892 kJ/mol # Calculated enthalpy of reaction HSe- # Enthalpy of formation: 3.8 kcal/mol - -analytic 4.7105e+001 4.3116e-002 -2.6949e+004 -1.9895e+001 2.5305e+005 + -analytic 4.7105e+1 4.3116e-2 -2.6949e+4 -1.9895e+1 2.5305e+5 # -Range: 0-300 - 2.0000 Hg++ + 1.0000 H2O = Hg2++ +2.0000 H+ +0.5000 O2 - -llnl_gamma 4.0 - log_k -12.208 - -delta_H 106.261 kJ/mol # Calculated enthalpy of reaction Hg2+2 + 2 Hg+2 + H2O = Hg2+2 + 2 H+ + 0.5 O2 + -llnl_gamma 4 + log_k -12.208 + -delta_H 106.261 kJ/mol # Calculated enthalpy of reaction Hg2+2 # Enthalpy of formation: 39.87 kcal/mol - -analytic 5.5010e+001 1.9050e-002 -4.7967e+003 -2.2952e+001 -7.4864e+001 + -analytic 5.501e+1 1.905e-2 -4.7967e+3 -2.2952e+1 -7.4864e+1 # -Range: 0-300 - 1.0000 Ho+++ + 0.5000 H2O = Ho++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -67.3754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho+2 + Ho+3 + 0.5 H2O = Ho+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -67.3754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho+2 # Enthalpy of formation: -0 kcal/mol - - 3.0000 I- + 2.0000 H+ + 0.5000 O2 = I3- +1.0000 H2O - -llnl_gamma 4.0 - log_k +24.7278 - -delta_H -160.528 kJ/mol # Calculated enthalpy of reaction I3- + + 3 I- + 2 H+ + 0.5 O2 = I3- + H2O + -llnl_gamma 4 + log_k 24.7278 + -delta_H -160.528 kJ/mol # Calculated enthalpy of reaction I3- # Enthalpy of formation: -12.3 kcal/mol - -analytic 1.4788e+002 6.6206e-002 5.7407e+003 -6.5517e+001 8.9535e+001 + -analytic 1.4788e+2 6.6206e-2 5.7407e+3 -6.5517e+1 8.9535e+1 # -Range: 0-300 - 1.0000 I- + 0.5000 O2 = IO- - -llnl_gamma 4.0 - log_k -0.9038 - -delta_H -44.5596 kJ/mol # Calculated enthalpy of reaction IO- + I- + 0.5 O2 = IO- + -llnl_gamma 4 + log_k -0.9038 + -delta_H -44.5596 kJ/mol # Calculated enthalpy of reaction IO- # Enthalpy of formation: -25.7 kcal/mol - -analytic 2.7568e+000 -5.5671e-003 3.2484e+003 -3.9065e+000 -2.8800e+005 + -analytic 2.7568e+0 -5.5671e-3 3.2484e+3 -3.9065e+0 -2.88e+5 # -Range: 0-300 - 1.5000 O2 + 1.0000 I- = IO3- - -llnl_gamma 4.0 - log_k +17.6809 - -delta_H -146.231 kJ/mol # Calculated enthalpy of reaction IO3- + 1.5 O2 + I- = IO3- + -llnl_gamma 4 + log_k 17.6809 + -delta_H -146.231 kJ/mol # Calculated enthalpy of reaction IO3- # Enthalpy of formation: -52.9 kcal/mol - -analytic -2.2971e+001 -1.3478e-002 9.5977e+003 6.6010e+000 -3.4371e+005 + -analytic -2.2971e+1 -1.3478e-2 9.5977e+3 6.601e+0 -3.4371e+5 # -Range: 0-300 - 2.0000 O2 + 1.0000 I- = IO4- - -llnl_gamma 3.5 - log_k +6.9621 - -delta_H -70.2912 kJ/mol # Calculated enthalpy of reaction IO4- + 2 O2 + I- = IO4- + -llnl_gamma 3.5 + log_k 6.9621 + -delta_H -70.2912 kJ/mol # Calculated enthalpy of reaction IO4- # Enthalpy of formation: -36.2 kcal/mol - -analytic 2.1232e+001 -7.8107e-003 3.5803e+003 -8.5272e+000 -2.5422e+005 + -analytic 2.1232e+1 -7.8107e-3 3.5803e+3 -8.5272e+0 -2.5422e+5 # -Range: 0-300 - 1.0000 La+++ + 0.5000 H2O = La++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -72.4754 - -delta_H 0 # Not possible to calculate enthalpy of reaction La+2 + La+3 + 0.5 H2O = La+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -72.4754 + -delta_H 0 # Not possible to calculate enthalpy of reaction La+2 # Enthalpy of formation: -0 kcal/mol - - 1.0000 Mn++ + 1.0000 H+ + 0.2500 O2 = Mn+++ +0.5000 H2O - -llnl_gamma 5.0 - log_k -4.0811 - -delta_H -65.2892 kJ/mol # Calculated enthalpy of reaction Mn+3 + + Mn+2 + H+ + 0.25 O2 = Mn+3 + 0.5 H2O + -llnl_gamma 5 + log_k -4.0811 + -delta_H -65.2892 kJ/mol # Calculated enthalpy of reaction Mn+3 # Enthalpy of formation: -34.895 kcal/mol - -analytic 3.8873e+001 1.7458e-002 2.0757e+003 -2.2274e+001 3.2378e+001 + -analytic 3.8873e+1 1.7458e-2 2.0757e+3 -2.2274e+1 3.2378e+1 # -Range: 0-300 - 2.0000 H2O + 1.0000 O2 + 1.0000 Mn++ = MnO4-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -32.4146 - -delta_H 151.703 kJ/mol # Calculated enthalpy of reaction MnO4-2 + 2 H2O + O2 + Mn+2 = MnO4-2 + 4 H+ + -llnl_gamma 4 + log_k -32.4146 + -delta_H 151.703 kJ/mol # Calculated enthalpy of reaction MnO4-2 # Enthalpy of formation: -156 kcal/mol - -analytic -1.0407e+001 -4.6464e-002 -1.0515e+004 1.0943e+001 -1.6408e+002 + -analytic -1.0407e+1 -4.6464e-2 -1.0515e+4 1.0943e+1 -1.6408e+2 # -Range: 0-300 - 2.0000 NH3 + 1.5000 O2 = N2 +3.0000 H2O - -llnl_gamma 3.0 - log_k +116.4609 - -delta_H -687.08 kJ/mol # Calculated enthalpy of reaction N2 + 2 NH3 + 1.5 O2 = N2 + 3 H2O + -llnl_gamma 3 + log_k 116.4609 + -delta_H -687.08 kJ/mol # Calculated enthalpy of reaction N2 # Enthalpy of formation: -2.495 kcal/mol - -analytic -8.2621e+001 -1.4671e-002 4.0068e+004 2.9090e+001 -2.5924e+005 + -analytic -8.2621e+1 -1.4671e-2 4.0068e+4 2.909e+1 -2.5924e+5 # -Range: 0-300 - 3.0000 NH3 + 2.0000 O2 = N3- +4.0000 H2O +1.0000 H+ - -llnl_gamma 4.0 - log_k +96.9680 - -delta_H -599.935 kJ/mol # Calculated enthalpy of reaction N3- + 3 NH3 + 2 O2 = N3- + 4 H2O + H+ + -llnl_gamma 4 + log_k 96.968 + -delta_H -599.935 kJ/mol # Calculated enthalpy of reaction N3- # Enthalpy of formation: 275.14 kJ/mol - -analytic -9.1080e+001 -4.0817e-002 3.6350e+004 3.4484e+001 -6.2678e+005 + -analytic -9.108e+1 -4.0817e-2 3.635e+4 3.4484e+1 -6.2678e+5 # -Range: 0-300 - 1.5000 O2 + 1.0000 NH3 = NO2- +1.0000 H+ +1.0000 H2O - -llnl_gamma 3.0 - log_k +46.8653 - -delta_H -290.901 kJ/mol # Calculated enthalpy of reaction NO2- + 1.5 O2 + NH3 = NO2- + H+ + H2O + -llnl_gamma 3 + log_k 46.8653 + -delta_H -290.901 kJ/mol # Calculated enthalpy of reaction NO2- # Enthalpy of formation: -25 kcal/mol - -analytic -1.7011e+001 -3.3459e-002 1.3999e+004 1.1078e+001 -4.8255e+004 + -analytic -1.7011e+1 -3.3459e-2 1.3999e+4 1.1078e+1 -4.8255e+4 # -Range: 0-300 - 2.0000 O2 + 1.0000 NH3 = NO3- +1.0000 H+ +1.0000 H2O - -llnl_gamma 3.0 - log_k +62.1001 - -delta_H -387.045 kJ/mol # Calculated enthalpy of reaction NO3- + 2 O2 + NH3 = NO3- + H+ + H2O + -llnl_gamma 3 + log_k 62.1001 + -delta_H -387.045 kJ/mol # Calculated enthalpy of reaction NO3- # Enthalpy of formation: -49.429 kcal/mol - -analytic -3.9468e+001 -3.9697e-002 2.0614e+004 1.8872e+001 -2.1917e+005 + -analytic -3.9468e+1 -3.9697e-2 2.0614e+4 1.8872e+1 -2.1917e+5 # -Range: 0-300 - 1.0000 Nd+++ + 0.5000 H2O = Nd++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -64.3754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd+2 + Nd+3 + 0.5 H2O = Nd+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -64.3754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd+2 # Enthalpy of formation: -0 kcal/mol - - 1.0000 Np++++ + 0.5000 H2O = Np+++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 5.0 - log_k -19.0131 - -delta_H 168.787 kJ/mol # Calculated enthalpy of reaction Np+3 + + Np+4 + 0.5 H2O = Np+3 + H+ + 0.25 O2 + -llnl_gamma 5 + log_k -19.0131 + -delta_H 168.787 kJ/mol # Calculated enthalpy of reaction Np+3 # Enthalpy of formation: -527.1 kJ/mol - -analytic 1.6615e+001 2.4645e-003 -8.9343e+003 -2.5829e+000 -1.3942e+002 + -analytic 1.6615e+1 2.4645e-3 -8.9343e+3 -2.5829e+0 -1.3942e+2 # -Range: 0-300 - 1.5000 H2O + 1.0000 Np++++ + 0.2500 O2 = NpO2+ +3.0000 H+ - -llnl_gamma 4.0 - log_k +10.5928 - -delta_H 9.80089 kJ/mol # Calculated enthalpy of reaction NpO2+ + 1.5 H2O + Np+4 + 0.25 O2 = NpO2+ + 3 H+ + -llnl_gamma 4 + log_k 10.5928 + -delta_H 9.80089 kJ/mol # Calculated enthalpy of reaction NpO2+ # Enthalpy of formation: -977.991 kJ/mol - -analytic 1.2566e+001 7.5467e-003 1.6921e+003 -2.7125e+000 -2.8381e+005 + -analytic 1.2566e+1 7.5467e-3 1.6921e+3 -2.7125e+0 -2.8381e+5 # -Range: 0-300 - 1.0000 Np++++ + 1.0000 H2O + 0.5000 O2 = NpO2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k +11.2107 - -delta_H -12.5719 kJ/mol # Calculated enthalpy of reaction NpO2+2 + Np+4 + H2O + 0.5 O2 = NpO2+2 + 2 H+ + -llnl_gamma 4.5 + log_k 11.2107 + -delta_H -12.5719 kJ/mol # Calculated enthalpy of reaction NpO2+2 # Enthalpy of formation: -860.478 kJ/mol - -analytic 2.5510e+001 1.1973e-003 1.2753e+003 -6.7082e+000 -2.0792e+005 + -analytic 2.551e+1 1.1973e-3 1.2753e+3 -6.7082e+0 -2.0792e+5 # -Range: 0-300 - 2.0000 H+ + 1.0000 Pb++ + 0.5000 O2 = Pb++++ +1.0000 H2O - -llnl_gamma 5.5 - log_k -14.1802 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb+4 + 2 H+ + Pb+2 + 0.5 O2 = Pb+4 + H2O + -llnl_gamma 5.5 + log_k -14.1802 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb+4 # Enthalpy of formation: -0 kcal/mol - - 1.0000 Pm+++ + 0.5000 H2O = Pm++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -65.2754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm+2 + + Pm+3 + 0.5 H2O = Pm+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -65.2754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm+2 # Enthalpy of formation: -0 kcal/mol - - 1.0000 Pr+++ + 0.5000 H2O = Pr++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -79.9754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr+2 + + Pr+3 + 0.5 H2O = Pr+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -79.9754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr+2 # Enthalpy of formation: -0 kcal/mol - - 1.0000 Pu++++ + 0.5000 H2O = Pu+++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 5.0 - log_k -4.5071 - -delta_H 84.2268 kJ/mol # Calculated enthalpy of reaction Pu+3 + + Pu+4 + 0.5 H2O = Pu+3 + H+ + 0.25 O2 + -llnl_gamma 5 + log_k -4.5071 + -delta_H 84.2268 kJ/mol # Calculated enthalpy of reaction Pu+3 # Enthalpy of formation: -591.552 kJ/mol - -analytic 2.0655e+001 3.2688e-003 -4.7434e+003 -4.1907e+000 1.2944e+004 + -analytic 2.0655e+1 3.2688e-3 -4.7434e+3 -4.1907e+0 1.2944e+4 # -Range: 0-300 - 1.5000 H2O + 1.0000 Pu++++ + 0.2500 O2 = PuO2+ +3.0000 H+ - -llnl_gamma 4.0 - log_k +2.9369 - -delta_H 53.5009 kJ/mol # Calculated enthalpy of reaction PuO2+ + 1.5 H2O + Pu+4 + 0.25 O2 = PuO2+ + 3 H+ + -llnl_gamma 4 + log_k 2.9369 + -delta_H 53.5009 kJ/mol # Calculated enthalpy of reaction PuO2+ # Enthalpy of formation: -914.183 kJ/mol - -analytic -2.0464e+001 2.8265e-003 1.2131e+003 9.2156e+000 -3.8400e+005 + -analytic -2.0464e+1 2.8265e-3 1.2131e+3 9.2156e+0 -3.84e+5 # -Range: 0-300 - 1.0000 Pu++++ + 1.0000 H2O + 0.5000 O2 = PuO2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k +8.1273 - -delta_H 6.22013 kJ/mol # Calculated enthalpy of reaction PuO2+2 + Pu+4 + H2O + 0.5 O2 = PuO2+2 + 2 H+ + -llnl_gamma 4.5 + log_k 8.1273 + -delta_H 6.22013 kJ/mol # Calculated enthalpy of reaction PuO2+2 # Enthalpy of formation: -821.578 kJ/mol - -analytic 3.5219e+001 2.5202e-003 -2.4760e+002 -1.0120e+001 -1.7569e+005 + -analytic 3.5219e+1 2.5202e-3 -2.476e+2 -1.012e+1 -1.7569e+5 # -Range: 0-300 - 4.0000 H+ + 1.0000 RuO4-- = Ru(OH)2++ +1.0000 H2O +0.5000 O2 - -llnl_gamma 4.5 - log_k +25.2470 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+2 + 4 H+ + RuO4-2 = Ru(OH)2+2 + H2O + 0.5 O2 + -llnl_gamma 4.5 + log_k 25.247 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+2 # Enthalpy of formation: -0 kcal/mol - - 4.0000 H+ + 1.0000 RuO4-- = Ru++ +2.0000 H2O +1.0000 O2 - -llnl_gamma 4.5 - log_k +0.1610 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru+2 + + 4 H+ + RuO4-2 = Ru+2 + 2 H2O + O2 + -llnl_gamma 4.5 + log_k 0.161 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru+2 # Enthalpy of formation: -0 kcal/mol - - 5.0000 H+ + 1.0000 RuO4-- = Ru+++ +2.5000 H2O +0.7500 O2 - -llnl_gamma 5.0 - log_k +17.6149 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru+3 + + 5 H+ + RuO4-2 = Ru+3 + 2.5 H2O + 0.75 O2 + -llnl_gamma 5 + log_k 17.6149 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru+3 # Enthalpy of formation: -0 kcal/mol - - 2.0000 H+ + 1.0000 RuO4-- + 0.5000 O2 = RuO4 +1.0000 H2O - -llnl_gamma 3.0 - log_k +16.2672 - -delta_H -60.8385 kJ/mol # Calculated enthalpy of reaction RuO4 + + 2 H+ + RuO4-2 + 0.5 O2 = RuO4 + H2O + -llnl_gamma 3 + log_k 16.2672 + -delta_H -60.8385 kJ/mol # Calculated enthalpy of reaction RuO4 # Enthalpy of formation: -238.142 kJ/mol - -analytic 1.9964e+002 6.8286e-002 -1.2020e+003 -8.0706e+001 -2.0481e+001 + -analytic 1.9964e+2 6.8286e-2 -1.202e+3 -8.0706e+1 -2.0481e+1 # -Range: 0-200 - 1.0000 RuO4-- + 1.0000 H+ + 0.2500 O2 = RuO4- +0.5000 H2O - -llnl_gamma 4.0 - log_k +11.6024 - -delta_H -16.1998 kJ/mol # Calculated enthalpy of reaction RuO4- + RuO4-2 + H+ + 0.25 O2 = RuO4- + 0.5 H2O + -llnl_gamma 4 + log_k 11.6024 + -delta_H -16.1998 kJ/mol # Calculated enthalpy of reaction RuO4- # Enthalpy of formation: -333.389 kJ/mol - -analytic -1.9653e+000 8.8623e-003 1.8588e+003 1.8998e+000 2.9005e+001 + -analytic -1.9653e+0 8.8623e-3 1.8588e+3 1.8998e+0 2.9005e+1 # -Range: 0-300 - 2.0000 H+ + 2.0000 SO3-- = S2O4-- + .500 O2 + H2O - -llnl_gamma 5.0 + 2 H+ + 2 SO3-2 = S2O4-2 + .5 O2 + H2O + -llnl_gamma 5 # log_k -25.2075 - log_k -25.2076 - -delta_H 0 # Not possible to calculate enthalpy of reaction S2O4-2 + log_k -25.2076 + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O4-2 # Enthalpy of formation: -0 kcal/mol # -analytic -0.15158E+05 -0.31356E+01 0.47072E+06 0.58544E+04 0.73497E+04 - -analytic -2.3172e2 2.0393e-3 -7.1011e0 8.3239e1 9.4155e-1 + -analytic -2.3172e2 2.0393e-3 -7.1011e0 8.3239e1 9.4155e-1 # changed 3/23/04, corrected to supcrt temperature dependence, GMA # -Range: 0-300 # 2.0000 SO3-- + .500 O2 + 2.0000 H+ = S2O6-- + H2O -# H2O = .5 O2 + 2H+ + 2e- -2SO3-- = S2O6-- + 2e- - -llnl_gamma 4.0 - log_k 41.8289 - -delta_H 0 # Not possible to calculate enthalpy of reaction S2O6-2 +# H2O = .5 O2 + 2H+ + 2e- +2 SO3-2 = S2O6-2 + 2 e- + -llnl_gamma 4 + log_k 41.8289 + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O6-2 # Enthalpy of formation: -0 kcal/mol - -analytic 0.14458E+03 0.61449E-01 0.71877E+04 -0.58657E+02 0.11211E+03 + -analytic 0.14458E+3 0.61449E-1 0.71877E+4 -0.58657E+2 0.11211E+3 # -Range: 0-300 - -add_logk Log_K_O2 0.5 + -add_logk Log_K_O2 0.5 - 2.0000 SO3-- + 1.500 O2 + 2.0000 H+ = S2O8-- + H2O - -llnl_gamma 4.0 - log_k 70.7489 - -delta_H 0 # Not possible to calculate enthalpy of reaction S2O8-2 + 2 SO3-2 + 1.5 O2 + 2 H+ = S2O8-2 + H2O + -llnl_gamma 4 + log_k 70.7489 + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O8-2 # Enthalpy of formation: -0 kcal/mol - -analytic 0.18394E+03 0.60414E-01 0.13864E+05 -0.71804E+02 0.21628E+03 + -analytic 0.18394E+3 0.60414E-1 0.13864E+5 -0.71804E+2 0.21628E+3 # -Range: 0-300 -O2 + H+ + 3.0000 HS- = S3-- + 2.0000 H2O +O2 + H+ + 3 HS- = S3-2 + 2 H2O # 2H2O = O2 + 4H+ + 4e- #3HS- = S3-- + 3H+ + 4e- - -llnl_gamma 4.0 - log_k 79.3915 - -delta_H 0 # Not possible to calculate enthalpy of reaction S3-2 + -llnl_gamma 4 + log_k 79.3915 + -delta_H 0 # Not possible to calculate enthalpy of reaction S3-2 # Enthalpy of formation: -0 kcal/mol - -analytic -0.51626E+02 0.70208E-02 0.31797E+05 0.11927E+02 -0.64249E+06 - -mass_balance S(-2)3 + -analytic -0.51626E+2 0.70208E-2 0.31797E+5 0.11927E+2 -0.64249E+6 + -mass_balance S(-2)3 # -Range: 0-300 # -add_logk Log_K_O2 1.0 # 3.0000 SO3-- + 4.0000 H+ = S3O6-- + .500 O2 + 2.0000 H2O # .5 O2 + 2H+ + 2e- = H2O -3SO3-- + 6 H+ + 2e- = S3O6-- + 3H2O - -llnl_gamma 4.0 - log_k -6.2316 - -delta_H 0 # Not possible to calculate enthalpy of reaction S3O6-2 +3 SO3-2 + 6 H+ + 2 e- = S3O6-2 + 3 H2O + -llnl_gamma 4 + log_k -6.2316 + -delta_H 0 # Not possible to calculate enthalpy of reaction S3O6-2 # Enthalpy of formation: -0 kcal/mol - -analytic 0.23664E+03 0.12702E+00 -0.10110E+05 -0.99715E+02 -0.15783E+03 + -analytic 0.23664E+3 0.12702E+0 -0.1011E+5 -0.99715E+2 -0.15783E+3 # -Range: 0-300 - -add_logk Log_K_O2 -0.5 + -add_logk Log_K_O2 -0.5 -1.5000 O2 + 2.0000 H+ + 4.0000 HS- = S4-- + 3.0000 H2O +1.5 O2 + 2 H+ + 4 HS- = S4-2 + 3 H2O #4 HS- = S4-- + 4H+ + 6e- - -llnl_gamma 4.0 - log_k 125.2958 - -delta_H 0 # Not possible to calculate enthalpy of reaction S4-2 + -llnl_gamma 4 + log_k 125.2958 + -delta_H 0 # Not possible to calculate enthalpy of reaction S4-2 # Enthalpy of formation: -0 kcal/mol - -analytic 0.20875E+03 0.58133E-01 0.33278E+05 -0.85833E+02 0.51921E+03 - -mass_balance S(-2)4 + -analytic 0.20875E+3 0.58133E-1 0.33278E+5 -0.85833E+2 0.51921E+3 + -mass_balance S(-2)4 # -Range: 0-300 # -add_logk Log_K_O2 1.5 # 4.0000 SO3-- + 6.0000 H+ = S4O6-- + 1.500 O2 + 3.0000 H2O -4 SO3-- + 12 H+ + 6e- = S4O6-- + 6H2O - -llnl_gamma 4.0 - log_k -38.3859 - -delta_H 0 # Not possible to calculate enthalpy of reaction S4O6-2 +4 SO3-2 + 12 H+ + 6 e- = S4O6-2 + 6 H2O + -llnl_gamma 4 + log_k -38.3859 + -delta_H 0 # Not possible to calculate enthalpy of reaction S4O6-2 # Enthalpy of formation: -0 kcal/mol - -analytic 0.32239E+03 0.19555E+00 -0.23617E+05 -0.13729E+03 -0.36862E+03 + -analytic 0.32239E+3 0.19555E+0 -0.23617E+5 -0.13729E+3 -0.36862E+3 # -Range: 0-300 - -add_logk Log_K_O2 -1.5 + -add_logk Log_K_O2 -1.5 -2.0000 O2 + 3.0000 H+ + 5.0000 HS- = S5-- + 4.0000 H2O +2 O2 + 3 H+ + 5 HS- = S5-2 + 4 H2O #5 HS- = S5-- + 5H+ + 8e- - -llnl_gamma 4.0 - log_k 170.9802 - -delta_H 0 # Not possible to calculate enthalpy of reaction S5-2 + -llnl_gamma 4 + log_k 170.9802 + -delta_H 0 # Not possible to calculate enthalpy of reaction S5-2 # Enthalpy of formation: -0 kcal/mol - -analytic 0.30329E+03 0.88033E-01 0.44739E+05 -0.12471E+03 0.69803E+03 - -mass_balance S(-2)5 + -analytic 0.30329E+3 0.88033E-1 0.44739E+5 -0.12471E+3 0.69803E+3 + -mass_balance S(-2)5 # -Range: 0-300 # -add_logk Log_K_O2 2 # 5.0000 SO3-- + 8.0000 H+ = S5O6-- + 2.5000 O2 + 4.0000 H2O # 2.5O2 + 10 H+ + 10e- = 5H2O -5SO3-- + 18H+ + 10e- = S5O6-- + 9H2O - -llnl_gamma 4.0 - log_k -99.4206 - -delta_H 0 # Not possible to calculate enthalpy of reaction S5O6-2 +5 SO3-2 + 18 H+ + 10 e- = S5O6-2 + 9 H2O + -llnl_gamma 4 + log_k -99.4206 + -delta_H 0 # Not possible to calculate enthalpy of reaction S5O6-2 # Enthalpy of formation: -0 kcal/mol - -analytic 0.42074E+03 0.25833E+00 -0.43878E+05 -0.18178E+03 -0.68480E+03 + -analytic 0.42074E+3 0.25833E+0 -0.43878E+5 -0.18178E+3 -0.6848E+3 # -Range: 0-300 - -add_logk Log_K_O2 -2.5 + -add_logk Log_K_O2 -2.5 # 1.0000 H+ + HCO3- + HS- + NH3 = SCN- + 3.0000 H2O -# -llnl_gamma 3.5 +# -llnl_gamma 3.5 # log_k 3.0070 # -delta_H 0 # Not possible to calculate enthalpy of reaction SCN- ## Enthalpy of formation: -0 kcal/mol @@ -1339,17541 +1343,17541 @@ O2 + H+ + 3.0000 HS- = S3-- + 2.0000 H2O ## -Range: 0-300 Thiocyanate- = Thiocyanate- - log_k 0.0 + log_k 0 - 1.0000 SO4-- = SO3-- +0.5000 O2 - -llnl_gamma 4.5 - log_k -46.6244 - -delta_H 267.985 kJ/mol # Calculated enthalpy of reaction SO3-2 + SO4-2 = SO3-2 + 0.5 O2 + -llnl_gamma 4.5 + log_k -46.6244 + -delta_H 267.985 kJ/mol # Calculated enthalpy of reaction SO3-2 # Enthalpy of formation: -151.9 kcal/mol - -analytic -1.3771e+001 6.5102e-004 -1.3330e+004 4.7164e+000 -2.0800e+002 + -analytic -1.3771e+1 6.5102e-4 -1.333e+4 4.7164e+0 -2.08e+2 # -Range: 0-300 -1.0000 HSe- = Se-- + 1.0000 H+ - -llnl_gamma 4.0 - log_k -14.9534 - -delta_H 0 # Not possible to calculate enthalpy of reaction Se-2 +HSe- = Se-2 + H+ + -llnl_gamma 4 + log_k -14.9534 + -delta_H 0 # Not possible to calculate enthalpy of reaction Se-2 # Enthalpy of formation: -0 kcal/mol - -analytic 1.0244e+002 3.1346e-002 -5.4190e+003 -4.3871e+001 -8.4589e+001 + -analytic 1.0244e+2 3.1346e-2 -5.419e+3 -4.3871e+1 -8.4589e+1 # -Range: 0-300 - 1.0000 SeO3-- + 0.5000 O2 = SeO4-- - -llnl_gamma 4.0 - log_k +13.9836 - -delta_H -83.8892 kJ/mol # Calculated enthalpy of reaction SeO4-2 + SeO3-2 + 0.5 O2 = SeO4-2 + -llnl_gamma 4 + log_k 13.9836 + -delta_H -83.8892 kJ/mol # Calculated enthalpy of reaction SeO4-2 # Enthalpy of formation: -143.2 kcal/mol - -analytic -7.2314e+001 -1.3657e-002 8.6969e+003 2.6182e+001 -3.1897e+005 + -analytic -7.2314e+1 -1.3657e-2 8.6969e+3 2.6182e+1 -3.1897e+5 # -Range: 0-300 - 1.0000 Sm+++ + 0.5000 H2O = Sm++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -47.9624 - -delta_H 326.911 kJ/mol # Calculated enthalpy of reaction Sm+2 + Sm+3 + 0.5 H2O = Sm+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -47.9624 + -delta_H 326.911 kJ/mol # Calculated enthalpy of reaction Sm+2 # Enthalpy of formation: -120.5 kcal/mol - -analytic -1.0217e+001 7.7548e-003 -1.6285e+004 5.4711e+000 9.1931e+004 + -analytic -1.0217e+1 7.7548e-3 -1.6285e+4 5.4711e+0 9.1931e+4 # -Range: 0-300 - 2.0000 H+ + 1.0000 Sn++ + 0.5000 O2 = Sn++++ +1.0000 H2O - -llnl_gamma 11.0 - log_k +37.7020 - -delta_H -240.739 kJ/mol # Calculated enthalpy of reaction Sn+4 + 2 H+ + Sn+2 + 0.5 O2 = Sn+4 + H2O + -llnl_gamma 11 + log_k 37.702 + -delta_H -240.739 kJ/mol # Calculated enthalpy of reaction Sn+4 # Enthalpy of formation: 7.229 kcal/mol - -analytic 3.2053e+001 -9.2307e-003 1.0378e+004 -1.0666e+001 1.6193e+002 + -analytic 3.2053e+1 -9.2307e-3 1.0378e+4 -1.0666e+1 1.6193e+2 # -Range: 0-300 - 1.0000 Tb+++ + 0.5000 H2O = Tb++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -78.7754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb+2 + Tb+3 + 0.5 H2O = Tb+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -78.7754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb+2 # Enthalpy of formation: -0 kcal/mol - - 4.0000 H+ + 1.0000 TcO4- = Tc+++ +2.0000 H2O +1.0000 O2 - -llnl_gamma 5.0 - log_k -47.614 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tc+3 + + 4 H+ + TcO4- = Tc+3 + 2 H2O + O2 + -llnl_gamma 5 + log_k -47.614 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc+3 # Enthalpy of formation: -0 kcal/mol - - 3.0000 H+ + 1.0000 TcO4- = TcO++ +1.5000 H2O +0.7500 O2 - -llnl_gamma 4.5 - log_k -31.5059 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcO+2 + + 3 H+ + TcO4- = TcO+2 + 1.5 H2O + 0.75 O2 + -llnl_gamma 4.5 + log_k -31.5059 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO+2 # Enthalpy of formation: -0 kcal/mol - - 1.0000 TcO4- + 0.5000 H2O = TcO4-- +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.0 - log_k -31.8197 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-2 + + TcO4- + 0.5 H2O = TcO4-2 + H+ + 0.25 O2 + -llnl_gamma 4 + log_k -31.8197 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-2 # Enthalpy of formation: -0 kcal/mol - - 1.0000 TcO4- + 1.0000 H2O = TcO4--- +2.0000 H+ +0.5000 O2 - -llnl_gamma 4.0 - log_k -63.2889 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-3 + + TcO4- + H2O = TcO4-3 + 2 H+ + 0.5 O2 + -llnl_gamma 4 + log_k -63.2889 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-3 # Enthalpy of formation: -0 kcal/mol - - 2.0000 H+ + 1.0000 Tl+ + 0.5000 O2 = Tl+++ +1.0000 H2O - -llnl_gamma 5.0 - log_k -0.2751 - -delta_H -88.479 kJ/mol # Calculated enthalpy of reaction Tl+3 + + 2 H+ + Tl+ + 0.5 O2 = Tl+3 + H2O + -llnl_gamma 5 + log_k -0.2751 + -delta_H -88.479 kJ/mol # Calculated enthalpy of reaction Tl+3 # Enthalpy of formation: 47 kcal/mol - -analytic -6.7978e+001 -2.6430e-002 5.3106e+003 2.3340e+001 8.2887e+001 + -analytic -6.7978e+1 -2.643e-2 5.3106e+3 2.334e+1 8.2887e+1 # -Range: 0-300 - 1.0000 Tm+++ + 0.5000 H2O = Tm++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -58.3754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm+2 + Tm+3 + 0.5 H2O = Tm+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -58.3754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm+2 # Enthalpy of formation: -0 kcal/mol - - 1.0000 UO2++ + 1.0000 H+ = U+++ +0.7500 O2 +0.5000 H2O - -llnl_gamma 5.0 - log_k -64.8028 - -delta_H 377.881 kJ/mol # Calculated enthalpy of reaction U+3 + + UO2+2 + H+ = U+3 + 0.75 O2 + 0.5 H2O + -llnl_gamma 5 + log_k -64.8028 + -delta_H 377.881 kJ/mol # Calculated enthalpy of reaction U+3 # Enthalpy of formation: -489.1 kJ/mol - -analytic 2.5133e+001 6.4088e-003 -2.2542e+004 -8.1423e+000 3.4793e+005 + -analytic 2.5133e+1 6.4088e-3 -2.2542e+4 -8.1423e+0 3.4793e+5 # -Range: 0-300 - 2.0000 H+ + 1.0000 UO2++ = U++++ +1.0000 H2O +0.5000 O2 - -llnl_gamma 5.5 - log_k -33.9491 - -delta_H 135.895 kJ/mol # Calculated enthalpy of reaction U+4 + 2 H+ + UO2+2 = U+4 + H2O + 0.5 O2 + -llnl_gamma 5.5 + log_k -33.9491 + -delta_H 135.895 kJ/mol # Calculated enthalpy of reaction U+4 # Enthalpy of formation: -591.2 kJ/mol - -analytic 4.4837e+001 1.0129e-002 -1.1787e+004 -1.9194e+001 4.6436e+005 + -analytic 4.4837e+1 1.0129e-2 -1.1787e+4 -1.9194e+1 4.6436e+5 # -Range: 0-300 - 1.0000 UO2++ + 0.5000 H2O = UO2+ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.0 - log_k -20.0169 - -delta_H 133.759 kJ/mol # Calculated enthalpy of reaction UO2+ + UO2+2 + 0.5 H2O = UO2+ + H+ + 0.25 O2 + -llnl_gamma 4 + log_k -20.0169 + -delta_H 133.759 kJ/mol # Calculated enthalpy of reaction UO2+ # Enthalpy of formation: -1025.13 kJ/mol - -analytic 8.0480e+000 9.5845e-003 -6.5994e+003 -3.5515e+000 -1.0298e+002 + -analytic 8.048e+0 9.5845e-3 -6.5994e+3 -3.5515e+0 -1.0298e+2 # -Range: 0-300 - 1.0000 VO++ + 1.0000 H+ = V+++ +0.5000 H2O +0.2500 O2 - -llnl_gamma 5.0 - log_k -15.7191 - -delta_H 79.6069 kJ/mol # Calculated enthalpy of reaction V+3 + VO+2 + H+ = V+3 + 0.5 H2O + 0.25 O2 + -llnl_gamma 5 + log_k -15.7191 + -delta_H 79.6069 kJ/mol # Calculated enthalpy of reaction V+3 # Enthalpy of formation: -62.39 kcal/mol - -analytic 1.6167e+001 1.1963e-002 -4.2112e+003 -8.6126e+000 -6.5717e+001 + -analytic 1.6167e+1 1.1963e-2 -4.2112e+3 -8.6126e+0 -6.5717e+1 # -Range: 0-300 - 1.0000 VO++ + 0.5000 H2O + 0.2500 O2 = VO2+ +1.0000 H+ - -llnl_gamma 4.0 - log_k +4.5774 - -delta_H -17.2234 kJ/mol # Calculated enthalpy of reaction VO2+ + VO+2 + 0.5 H2O + 0.25 O2 = VO2+ + H+ + -llnl_gamma 4 + log_k 4.5774 + -delta_H -17.2234 kJ/mol # Calculated enthalpy of reaction VO2+ # Enthalpy of formation: -155.3 kcal/mol - -analytic 1.9732e+000 5.3936e-003 1.2240e+003 -1.2539e+000 1.9098e+001 + -analytic 1.9732e+0 5.3936e-3 1.224e+3 -1.2539e+0 1.9098e+1 # -Range: 0-300 - 1.0000 VO2+ + 2.0000 H2O = VO4--- +4.0000 H+ - -llnl_gamma 4.0 - log_k -28.4475 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO4-3 + VO2+ + 2 H2O = VO4-3 + 4 H+ + -llnl_gamma 4 + log_k -28.4475 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO4-3 # Enthalpy of formation: -0 kcal/mol - 1.0000 Yb+++ + 0.5000 H2O = Yb++ +1.0000 H+ +0.2500 O2 - -llnl_gamma 4.5 - log_k -39.4595 - -delta_H 280.05 kJ/mol # Calculated enthalpy of reaction Yb+2 + Yb+3 + 0.5 H2O = Yb+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -39.4595 + -delta_H 280.05 kJ/mol # Calculated enthalpy of reaction Yb+2 # Enthalpy of formation: -126.8 kcal/mol - -analytic 1.0773e+000 9.5995e-003 -1.3833e+004 1.0723e+000 3.1365e+004 + -analytic 1.0773e+0 9.5995e-3 -1.3833e+4 1.0723e+0 3.1365e+4 # -Range: 0-300 - 2.0000 H+ + 1.0000 Zr(OH)2++ = Zr++++ +2.0000 H2O - -llnl_gamma 11.0 - log_k +0.2385 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr+4 + 2 H+ + Zr(OH)2+2 = Zr+4 + 2 H2O + -llnl_gamma 11 + log_k 0.2385 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr+4 # Enthalpy of formation: -0 kcal/mol -4.0000 HS- + 4.0000 H+ + 2.0000 Sb(OH)3 + 2.0000 NH3 = (NH4)2Sb2S4 +6.0000 H2O - -llnl_gamma 3.0 - log_k +67.6490 - -delta_H -424.665 kJ/mol # Calculated enthalpy of reaction (NH4)2Sb2S4 +4 HS- + 4 H+ + 2 Sb(OH)3 + 2 NH3 = (NH4)2Sb2S4 + 6 H2O + -llnl_gamma 3 + log_k 67.649 + -delta_H -424.665 kJ/mol # Calculated enthalpy of reaction (NH4)2Sb2S4 # Enthalpy of formation: -484.321 kJ/mol - -analytic -3.9259e+002 -1.1727e-001 3.2073e+004 1.5667e+002 5.4478e+002 + -analytic -3.9259e+2 -1.1727e-1 3.2073e+4 1.5667e+2 5.4478e+2 # -Range: 0-200 -2.0000 NpO2++ + 2.0000 H2O = (NpO2)2(OH)2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k -6.4 - -delta_H 45.4397 kJ/mol # Calculated enthalpy of reaction (NpO2)2(OH)2+2 +2 NpO2+2 + 2 H2O = (NpO2)2(OH)2+2 + 2 H+ + -llnl_gamma 4.5 + log_k -6.4 + -delta_H 45.4397 kJ/mol # Calculated enthalpy of reaction (NpO2)2(OH)2+2 # Enthalpy of formation: -537.092 kcal/mol - -analytic -4.7462e+001 -3.1413e-002 -2.1954e+003 2.3355e+001 -3.7424e+001 + -analytic -4.7462e+1 -3.1413e-2 -2.1954e+3 2.3355e+1 -3.7424e+1 # -Range: 25-150 -5.0000 H2O + 3.0000 NpO2++ = (NpO2)3(OH)5+ +5.0000 H+ - -llnl_gamma 4.0 - log_k -17.5 - -delta_H 112.322 kJ/mol # Calculated enthalpy of reaction (NpO2)3(OH)5+ +5 H2O + 3 NpO2+2 = (NpO2)3(OH)5+ + 5 H+ + -llnl_gamma 4 + log_k -17.5 + -delta_H 112.322 kJ/mol # Calculated enthalpy of reaction (NpO2)3(OH)5+ # Enthalpy of formation: -931.717 kcal/mol - -analytic 5.4053e+002 9.1693e-002 -2.4404e+004 -2.0349e+002 -4.1639e+002 + -analytic 5.4053e+2 9.1693e-2 -2.4404e+4 -2.0349e+2 -4.1639e+2 # -Range: 25-150 -2.0000 PuO2++ + 2.0000 H2O = (PuO2)2(OH)2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k -8.2626 - -delta_H 57.8597 kJ/mol # Calculated enthalpy of reaction (PuO2)2(OH)2+2 +2 PuO2+2 + 2 H2O = (PuO2)2(OH)2+2 + 2 H+ + -llnl_gamma 4.5 + log_k -8.2626 + -delta_H 57.8597 kJ/mol # Calculated enthalpy of reaction (PuO2)2(OH)2+2 # Enthalpy of formation: -2156.97 kJ/mol - -analytic 6.5448e+001 -1.6194e-003 -5.9542e+003 -2.1522e+001 -9.2929e+001 + -analytic 6.5448e+1 -1.6194e-3 -5.9542e+3 -2.1522e+1 -9.2929e+1 # -Range: 0-300 -5.0000 H2O + 3.0000 PuO2++ = (PuO2)3(OH)5+ +5.0000 H+ - -llnl_gamma 4.0 - log_k -21.655 - -delta_H 139.617 kJ/mol # Calculated enthalpy of reaction (PuO2)3(OH)5+ +5 H2O + 3 PuO2+2 = (PuO2)3(OH)5+ + 5 H+ + -llnl_gamma 4 + log_k -21.655 + -delta_H 139.617 kJ/mol # Calculated enthalpy of reaction (PuO2)3(OH)5+ # Enthalpy of formation: -3754.31 kJ/mol - -analytic 1.6151e+002 5.8182e-003 -1.4002e+004 -5.5745e+001 -2.1854e+002 + -analytic 1.6151e+2 5.8182e-3 -1.4002e+4 -5.5745e+1 -2.1854e+2 # -Range: 0-300 -4.0000 H2O + 2.0000 TcO++ = (TcO(OH)2)2 +4.0000 H+ - -llnl_gamma 3.0 - log_k -0.1271 - -delta_H 0 # Not possible to calculate enthalpy of reaction (TcO(OH)2)2 +4 H2O + 2 TcO+2 = (TcO(OH)2)2 + 4 H+ + -llnl_gamma 3 + log_k -0.1271 + -delta_H 0 # Not possible to calculate enthalpy of reaction (TcO(OH)2)2 # Enthalpy of formation: -0 kcal/mol - -12.0000 H2O + 11.0000 UO2++ + 6.0000 HCO3- = (UO2)11(CO3)6(OH)12-2 +18.0000 H+ - -llnl_gamma 4.0 - log_k -25.7347 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)11(CO3)6(OH)12-2 + +12 H2O + 11 UO2+2 + 6 HCO3- = (UO2)11(CO3)6(OH)12-2 + 18 H+ + -llnl_gamma 4 + log_k -25.7347 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)11(CO3)6(OH)12-2 # Enthalpy of formation: -0 kcal/mol - -2.0000 UO2++ + 2.0000 H2O = (UO2)2(OH)2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k -5.6346 - -delta_H 37.6127 kJ/mol # Calculated enthalpy of reaction (UO2)2(OH)2+2 + +2 UO2+2 + 2 H2O = (UO2)2(OH)2+2 + 2 H+ + -llnl_gamma 4.5 + log_k -5.6346 + -delta_H 37.6127 kJ/mol # Calculated enthalpy of reaction (UO2)2(OH)2+2 # Enthalpy of formation: -2572.06 kJ/mol - -analytic 6.4509e+001 -7.6875e-004 -4.8433e+003 -2.1689e+001 -7.5593e+001 + -analytic 6.4509e+1 -7.6875e-4 -4.8433e+3 -2.1689e+1 -7.5593e+1 # -Range: 0-300 -3.0000 H2O + 2.0000 UO2++ + 1.0000 HCO3- = (UO2)2CO3(OH)3- +4.0000 H+ - -llnl_gamma 4.0 - log_k -11.2229 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2CO3(OH)3- +3 H2O + 2 UO2+2 + HCO3- = (UO2)2CO3(OH)3- + 4 H+ + -llnl_gamma 4 + log_k -11.2229 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2CO3(OH)3- # Enthalpy of formation: -0 kcal/mol - -2.0000 UO2++ + 1.0000 H2O = (UO2)2OH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -2.7072 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2OH+3 + +2 UO2+2 + H2O = (UO2)2OH+3 + H+ + -llnl_gamma 5 + log_k -2.7072 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2OH+3 # Enthalpy of formation: -0 kcal/mol - -6.0000 HCO3- + 3.0000 UO2++ = (UO2)3(CO3)6-6 +6.0000 H+ - -llnl_gamma 4.0 - log_k -8.0601 - -delta_H 25.5204 kJ/mol # Calculated enthalpy of reaction (UO2)3(CO3)6-6 + +6 HCO3- + 3 UO2+2 = (UO2)3(CO3)6-6 + 6 H+ + -llnl_gamma 4 + log_k -8.0601 + -delta_H 25.5204 kJ/mol # Calculated enthalpy of reaction (UO2)3(CO3)6-6 # Enthalpy of formation: -7171.08 kJ/mol - -analytic 7.4044e+002 2.7299e-001 -1.7614e+004 -3.1149e+002 -2.7507e+002 + -analytic 7.4044e+2 2.7299e-1 -1.7614e+4 -3.1149e+2 -2.7507e+2 # -Range: 0-300 -4.0000 H2O + 3.0000 UO2++ = (UO2)3(OH)4++ +4.0000 H+ - -llnl_gamma 4.5 - log_k -11.929 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)4+2 +4 H2O + 3 UO2+2 = (UO2)3(OH)4+2 + 4 H+ + -llnl_gamma 4.5 + log_k -11.929 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)4+2 # Enthalpy of formation: -0 kcal/mol - -5.0000 H2O + 3.0000 UO2++ = (UO2)3(OH)5+ +5.0000 H+ - -llnl_gamma 4.0 - log_k -15.5862 - -delta_H 97.1056 kJ/mol # Calculated enthalpy of reaction (UO2)3(OH)5+ + +5 H2O + 3 UO2+2 = (UO2)3(OH)5+ + 5 H+ + -llnl_gamma 4 + log_k -15.5862 + -delta_H 97.1056 kJ/mol # Calculated enthalpy of reaction (UO2)3(OH)5+ # Enthalpy of formation: -4389.09 kJ/mol - -analytic 1.6004e+002 7.0827e-003 -1.1700e+004 -5.5973e+001 -1.8261e+002 + -analytic 1.6004e+2 7.0827e-3 -1.17e+4 -5.5973e+1 -1.8261e+2 # -Range: 0-300 -4.0000 H2O + 3.0000 UO2++ + 1.0000 HCO3- = (UO2)3(OH)5CO2+ +4.0000 H+ - -llnl_gamma 4.0 - log_k -9.6194 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)5CO2+ +4 H2O + 3 UO2+2 + HCO3- = (UO2)3(OH)5CO2+ + 4 H+ + -llnl_gamma 4 + log_k -9.6194 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)5CO2+ # Enthalpy of formation: -0 kcal/mol - -7.0000 H2O + 3.0000 UO2++ = (UO2)3(OH)7- +7.0000 H+ - -llnl_gamma 4.0 - log_k -31.0508 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)7- + +7 H2O + 3 UO2+2 = (UO2)3(OH)7- + 7 H+ + -llnl_gamma 4 + log_k -31.0508 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)7- # Enthalpy of formation: -0 kcal/mol - -3.0000 UO2++ + 3.0000 H2O + 1.0000 HCO3- = (UO2)3O(OH)2(HCO3)+ +4.0000 H+ - -llnl_gamma 4.0 - log_k -9.7129 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3O(OH)2(HCO3)+ + +3 UO2+2 + 3 H2O + HCO3- = (UO2)3O(OH)2(HCO3)+ + 4 H+ + -llnl_gamma 4 + log_k -9.7129 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3O(OH)2(HCO3)+ # Enthalpy of formation: -0 kcal/mol - -7.0000 H2O + 4.0000 UO2++ = (UO2)4(OH)7+ +7.0000 H+ - -llnl_gamma 4.0 - log_k -21.9508 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)4(OH)7+ + +7 H2O + 4 UO2+2 = (UO2)4(OH)7+ + 7 H+ + -llnl_gamma 4 + log_k -21.9508 + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)4(OH)7+ # Enthalpy of formation: -0 kcal/mol - -2.0000 VO++ + 2.0000 H2O = (VO)2(OH)2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k -6.67 - -delta_H 0 # Not possible to calculate enthalpy of reaction (VO)2(OH)2+2 + +2 VO+2 + 2 H2O = (VO)2(OH)2+2 + 2 H+ + -llnl_gamma 4.5 + log_k -6.67 + -delta_H 0 # Not possible to calculate enthalpy of reaction (VO)2(OH)2+2 # Enthalpy of formation: -0 kcal/mol - -HAcetate = Acetate- + H+ - -llnl_gamma 4.5 - log_k -4.7572 - -delta_H 0 # Not possible to calculate enthalpy of reaction Acetate- + +HAcetate = Acetate- + H+ + -llnl_gamma 4.5 + log_k -4.7572 + -delta_H 0 # Not possible to calculate enthalpy of reaction Acetate- # Enthalpy of formation: -0 kcal/mol - -analytic -0.96597E+02 -0.34535E-01 0.19753E+04 0.38593E+02 0.30850E+02 + -analytic -0.96597E+2 -0.34535E-1 0.19753E+4 0.38593E+2 0.3085E+2 # Range: 0-300 -2.0000 HAcetate + 1.0000 Ag+ = Ag(Acetate)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -8.8716 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ag(Acetate)2- +2 HAcetate + Ag+ = Ag(Acetate)2- + 2 H+ + -llnl_gamma 4 + log_k -8.8716 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ag(Acetate)2- # Enthalpy of formation: -0 kcal/mol - -analytic -2.8207e+002 -5.3713e-002 9.5343e+003 1.0396e+002 1.4886e+002 + -analytic -2.8207e+2 -5.3713e-2 9.5343e+3 1.0396e+2 1.4886e+2 # -Range: 0-300 -2.0000 HCO3- + 1.0000 Ag+ = Ag(CO3)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -18.5062 - -delta_H 1.34306 kJ/mol # Calculated enthalpy of reaction Ag(CO3)2-3 +2 HCO3- + Ag+ = Ag(CO3)2-3 + 2 H+ + -llnl_gamma 4 + log_k -18.5062 + -delta_H 1.34306 kJ/mol # Calculated enthalpy of reaction Ag(CO3)2-3 # Enthalpy of formation: -304.2 kcal/mol - -analytic -1.6671e+002 -4.5571e-002 3.7190e+003 6.0341e+001 5.8080e+001 + -analytic -1.6671e+2 -4.5571e-2 3.719e+3 6.0341e+1 5.808e+1 # -Range: 0-300 -1.0000 Ag+ + 1.0000 HAcetate = AgAcetate +1.0000 H+ - -llnl_gamma 3.0 - log_k -4.0264 - -delta_H -3.4518 kJ/mol # Calculated enthalpy of reaction AgAcetate +Ag+ + HAcetate = AgAcetate + H+ + -llnl_gamma 3 + log_k -4.0264 + -delta_H -3.4518 kJ/mol # Calculated enthalpy of reaction AgAcetate # Enthalpy of formation: -91.65 kcal/mol - -analytic 6.9069e+000 -1.9415e-003 -1.9953e+003 -2.6175e+000 2.5092e+005 + -analytic 6.9069e+0 -1.9415e-3 -1.9953e+3 -2.6175e+0 2.5092e+5 # -Range: 0-300 -1.0000 HCO3- + 1.0000 Ag+ = AgCO3- +1.0000 H+ - -llnl_gamma 4.0 - log_k -7.6416 - -delta_H -8.27177 kJ/mol # Calculated enthalpy of reaction AgCO3- +HCO3- + Ag+ = AgCO3- + H+ + -llnl_gamma 4 + log_k -7.6416 + -delta_H -8.27177 kJ/mol # Calculated enthalpy of reaction AgCO3- # Enthalpy of formation: -141.6 kcal/mol - -analytic 6.5598e+000 -1.6477e-004 -4.7079e+002 -5.0807e+000 -7.3484e+000 + -analytic 6.5598e+0 -1.6477e-4 -4.7079e+2 -5.0807e+0 -7.3484e+0 # -Range: 0-300 -1.0000 Cl- + 1.0000 Ag+ = AgCl - -llnl_gamma 3.0 - log_k +3.2971 - -delta_H -15.1126 kJ/mol # Calculated enthalpy of reaction AgCl +Cl- + Ag+ = AgCl + -llnl_gamma 3 + log_k 3.2971 + -delta_H -15.1126 kJ/mol # Calculated enthalpy of reaction AgCl # Enthalpy of formation: -18.27 kcal/mol - -analytic 1.0904e+002 3.5492e-002 -1.8455e+003 -4.4502e+001 -2.8830e+001 + -analytic 1.0904e+2 3.5492e-2 -1.8455e+3 -4.4502e+1 -2.883e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Ag+ = AgCl2- - -llnl_gamma 4.0 - log_k +5.2989 - -delta_H -27.3592 kJ/mol # Calculated enthalpy of reaction AgCl2- +2 Cl- + Ag+ = AgCl2- + -llnl_gamma 4 + log_k 5.2989 + -delta_H -27.3592 kJ/mol # Calculated enthalpy of reaction AgCl2- # Enthalpy of formation: -61.13 kcal/mol - -analytic 9.2164e+001 4.0261e-002 -1.6597e+002 -3.9721e+001 -2.6171e+000 + -analytic 9.2164e+1 4.0261e-2 -1.6597e+2 -3.9721e+1 -2.6171e+0 # -Range: 0-300 -3.0000 Cl- + 1.0000 Ag+ = AgCl3-- - -llnl_gamma 4.0 - log_k +5.1310 - -delta_H -47.7645 kJ/mol # Calculated enthalpy of reaction AgCl3-2 +3 Cl- + Ag+ = AgCl3-2 + -llnl_gamma 4 + log_k 5.131 + -delta_H -47.7645 kJ/mol # Calculated enthalpy of reaction AgCl3-2 # Enthalpy of formation: -105.94 kcal/mol - -analytic 4.3732e+000 2.9568e-002 3.9818e+003 -8.6428e+000 6.2131e+001 + -analytic 4.3732e+0 2.9568e-2 3.9818e+3 -8.6428e+0 6.2131e+1 # -Range: 0-300 -4.0000 Cl- + 1.0000 Ag+ = AgCl4--- - -llnl_gamma 4.0 - log_k +3.8050 - -delta_H -32.4804 kJ/mol # Calculated enthalpy of reaction AgCl4-3 +4 Cl- + Ag+ = AgCl4-3 + -llnl_gamma 4 + log_k 3.805 + -delta_H -32.4804 kJ/mol # Calculated enthalpy of reaction AgCl4-3 # Enthalpy of formation: -142.22 kcal/mol - -analytic -1.6176e+001 2.9523e-002 0.0000e+000 0.0000e+000 9.9602e+005 + -analytic -1.6176e+1 2.9523e-2 0e+0 0e+0 9.9602e+5 # -Range: 0-300 -1.0000 F- + 1.0000 Ag+ = AgF - -llnl_gamma 3.0 - log_k -0.1668 - -delta_H -9.298 kJ/mol # Calculated enthalpy of reaction AgF +F- + Ag+ = AgF + -llnl_gamma 3 + log_k -0.1668 + -delta_H -9.298 kJ/mol # Calculated enthalpy of reaction AgF # Enthalpy of formation: -238.895 kJ/mol - -analytic -6.6024e+001 -2.2350e-002 1.9514e+003 2.6663e+001 3.3160e+001 + -analytic -6.6024e+1 -2.235e-2 1.9514e+3 2.6663e+1 3.316e+1 # -Range: 0-200 -1.0000 NO3- + 1.0000 Ag+ = AgNO3 - -llnl_gamma 3.0 - log_k -0.1979 - -delta_H 4.45178 kJ/mol # Calculated enthalpy of reaction AgNO3 +NO3- + Ag+ = AgNO3 + -llnl_gamma 3 + log_k -0.1979 + -delta_H 4.45178 kJ/mol # Calculated enthalpy of reaction AgNO3 # Enthalpy of formation: -23.09 kcal/mol - -analytic 7.3866e+001 2.6050e-002 -1.5923e+003 -3.0904e+001 -2.4868e+001 + -analytic 7.3866e+1 2.605e-2 -1.5923e+3 -3.0904e+1 -2.4868e+1 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Al+++ = Al(Acetate)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -5.595 - -delta_H -46.8566 kJ/mol # Calculated enthalpy of reaction Al(Acetate)2+ +2 HAcetate + Al+3 = Al(Acetate)2+ + 2 H+ + -llnl_gamma 4 + log_k -5.595 + -delta_H -46.8566 kJ/mol # Calculated enthalpy of reaction Al(Acetate)2+ # Enthalpy of formation: -372.08 kcal/mol - -analytic -4.2528e+001 2.1431e-003 3.1658e+002 1.1585e+001 5.8604e+005 + -analytic -4.2528e+1 2.1431e-3 3.1658e+2 1.1585e+1 5.8604e+5 # -Range: 0-300 -2.0000 H2O + 1.0000 Al+++ = Al(OH)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -10.5945 - -delta_H 98.2822 kJ/mol # Calculated enthalpy of reaction Al(OH)2+ +2 H2O + Al+3 = Al(OH)2+ + 2 H+ + -llnl_gamma 4 + log_k -10.5945 + -delta_H 98.2822 kJ/mol # Calculated enthalpy of reaction Al(OH)2+ # Enthalpy of formation: -241.825 kcal/mol - -analytic 4.4036e+001 2.0168e-002 -5.5455e+003 -1.6987e+001 -8.6545e+001 + -analytic 4.4036e+1 2.0168e-2 -5.5455e+3 -1.6987e+1 -8.6545e+1 # -Range: 0-300 -2.0000 SO4-- + 1.0000 Al+++ = Al(SO4)2- - -llnl_gamma 4.0 - log_k +4.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Al(SO4)2- +2 SO4-2 + Al+3 = Al(SO4)2- + -llnl_gamma 4 + log_k 4.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction Al(SO4)2- # Enthalpy of formation: -0 kcal/mol - -28.0000 H2O + 13.0000 Al+++ = Al13O4(OH)24+7 +32.0000 H+ - -llnl_gamma 6.0 - log_k -98.73 - -delta_H 0 # Not possible to calculate enthalpy of reaction Al13O4(OH)24+7 + +28 H2O + 13 Al+3 = Al13O4(OH)24+7 + 32 H+ + -llnl_gamma 6 + log_k -98.73 + -delta_H 0 # Not possible to calculate enthalpy of reaction Al13O4(OH)24+7 # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 2.0000 Al+++ = Al2(OH)2++++ +2.0000 H+ - -llnl_gamma 5.5 - log_k -7.6902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Al2(OH)2+4 + +2 H2O + 2 Al+3 = Al2(OH)2+4 + 2 H+ + -llnl_gamma 5.5 + log_k -7.6902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Al2(OH)2+4 # Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 3.0000 Al+++ = Al3(OH)4+5 +4.0000 H+ - -llnl_gamma 6.0 - log_k -13.8803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Al3(OH)4+5 + +4 H2O + 3 Al+3 = Al3(OH)4+5 + 4 H+ + -llnl_gamma 6 + log_k -13.8803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Al3(OH)4+5 # Enthalpy of formation: -0 kcal/mol - -1.0000 Al+++ + 1.0000 HAcetate = AlAcetate++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.6923 - -delta_H -18.1962 kJ/mol # Calculated enthalpy of reaction AlAcetate+2 + +Al+3 + HAcetate = AlAcetate+2 + H+ + -llnl_gamma 4.5 + log_k -2.6923 + -delta_H -18.1962 kJ/mol # Calculated enthalpy of reaction AlAcetate+2 # Enthalpy of formation: -249.13 kcal/mol - -analytic -1.9847e+001 2.0058e-003 -2.3653e+002 5.5454e+000 3.2362e+005 + -analytic -1.9847e+1 2.0058e-3 -2.3653e+2 5.5454e+0 3.2362e+5 # -Range: 0-300 -1.0000 F- + 1.0000 Al+++ = AlF++ - -llnl_gamma 4.5 - log_k +7.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlF+2 +F- + Al+3 = AlF+2 + -llnl_gamma 4.5 + log_k 7 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlF+2 # Enthalpy of formation: -0 kcal/mol - -2.0000 F- + 1.0000 Al+++ = AlF2+ - -llnl_gamma 4.0 - log_k +12.6000 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlF2+ + +2 F- + Al+3 = AlF2+ + -llnl_gamma 4 + log_k 12.6 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlF2+ # Enthalpy of formation: -0 kcal/mol - -3.0000 F- + 1.0000 Al+++ = AlF3 - -llnl_gamma 3.0 - log_k +16.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlF3 + +3 F- + Al+3 = AlF3 + -llnl_gamma 3 + log_k 16.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlF3 # Enthalpy of formation: -0 kcal/mol - -4.0000 F- + 1.0000 Al+++ = AlF4- - -llnl_gamma 4.0 - log_k +19.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlF4- + +4 F- + Al+3 = AlF4- + -llnl_gamma 4 + log_k 19.1 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlF4- # Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Al+++ = AlH2PO4++ - -llnl_gamma 4.5 - log_k +3.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlH2PO4+2 + +HPO4-2 + H+ + Al+3 = AlH2PO4+2 + -llnl_gamma 4.5 + log_k 3.1 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlH2PO4+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 Al+++ = AlHPO4+ - -llnl_gamma 4.0 - log_k +7.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlHPO4+ + +HPO4-2 + Al+3 = AlHPO4+ + -llnl_gamma 4 + log_k 7.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlHPO4+ # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Al+++ = AlO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -22.8833 - -delta_H 180.899 kJ/mol # Calculated enthalpy of reaction AlO2- + +2 H2O + Al+3 = AlO2- + 4 H+ + -llnl_gamma 4 + log_k -22.8833 + -delta_H 180.899 kJ/mol # Calculated enthalpy of reaction AlO2- # Enthalpy of formation: -222.079 kcal/mol - -analytic 1.0803e+001 -3.4379e-003 -9.7391e+003 0.0000e+000 0.0000e+000 + -analytic 1.0803e+1 -3.4379e-3 -9.7391e+3 0e+0 0e+0 # -Range: 0-300 -1.0000 H2O + 1.0000 Al+++ = AlOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -4.9571 - -delta_H 49.798 kJ/mol # Calculated enthalpy of reaction AlOH+2 +H2O + Al+3 = AlOH+2 + H+ + -llnl_gamma 4.5 + log_k -4.9571 + -delta_H 49.798 kJ/mol # Calculated enthalpy of reaction AlOH+2 # Enthalpy of formation: -185.096 kcal/mol - -analytic -2.6224e-001 8.8816e-003 -1.8686e+003 -4.3195e-001 -2.9158e+001 + -analytic -2.6224e-1 8.8816e-3 -1.8686e+3 -4.3195e-1 -2.9158e+1 # -Range: 0-300 -1.0000 SO4-- + 1.0000 Al+++ = AlSO4+ - -llnl_gamma 4.0 - log_k +3.0100 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlSO4+ +SO4-2 + Al+3 = AlSO4+ + -llnl_gamma 4 + log_k 3.01 + -delta_H 0 # Not possible to calculate enthalpy of reaction AlSO4+ # Enthalpy of formation: -0 kcal/mol - -2.0000 HCO3- + 1.0000 Am+++ = Am(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -8.3868 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)2- + +2 HCO3- + Am+3 = Am(CO3)2- + 2 H+ + -llnl_gamma 4 + log_k -8.3868 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)2- # Enthalpy of formation: -0 kcal/mol - -3.0000 HCO3- + 1.0000 Am+++ = Am(CO3)3--- +3.0000 H+ - -llnl_gamma 4.0 - log_k -15.8302 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)3-3 + +3 HCO3- + Am+3 = Am(CO3)3-3 + 3 H+ + -llnl_gamma 4 + log_k -15.8302 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)3-3 # Enthalpy of formation: -0 kcal/mol - -5.0000 HCO3- + 1.0000 Am++++ = Am(CO3)5-6 +5.0000 H+ - -llnl_gamma 4.0 - log_k -12.409 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)5-6 + +5 HCO3- + Am+4 = Am(CO3)5-6 + 5 H+ + -llnl_gamma 4 + log_k -12.409 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)5-6 # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Am+++ = Am(OH)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -14.1145 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)2+ + +2 H2O + Am+3 = Am(OH)2+ + 2 H+ + -llnl_gamma 4 + log_k -14.1145 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)2+ # Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Am+++ = Am(OH)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -25.7218 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3 + +3 H2O + Am+3 = Am(OH)3 + 3 H+ + -llnl_gamma 3 + log_k -25.7218 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Am+++ = Am(SO4)2- - -llnl_gamma 4.0 - log_k +5.2407 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(SO4)2- + +2 SO4-2 + Am+3 = Am(SO4)2- + -llnl_gamma 4 + log_k 5.2407 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(SO4)2- # Enthalpy of formation: -0 kcal/mol - -1.0000 HCO3- + 1.0000 Am+++ = AmCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.5434 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmCO3+ + +HCO3- + Am+3 = AmCO3+ + H+ + -llnl_gamma 4 + log_k -2.5434 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmCO3+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Cl- + 1.0000 Am+++ = AmCl++ - -llnl_gamma 4.5 - log_k +1.0374 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmCl+2 + +Cl- + Am+3 = AmCl+2 + -llnl_gamma 4.5 + log_k 1.0374 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmCl+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 F- + 1.0000 Am+++ = AmF++ - -llnl_gamma 4.5 - log_k +3.3601 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmF+2 + +F- + Am+3 = AmF+2 + -llnl_gamma 4.5 + log_k 3.3601 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmF+2 # Enthalpy of formation: -0 kcal/mol - -2.0000 F- + 1.0000 Am+++ = AmF2+ - -llnl_gamma 4.0 - log_k +5.7204 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmF2+ + +2 F- + Am+3 = AmF2+ + -llnl_gamma 4 + log_k 5.7204 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmF2+ # Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Am+++ = AmH2PO4++ - -llnl_gamma 4.5 - log_k +11.4119 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmH2PO4+2 + +HPO4-2 + H+ + Am+3 = AmH2PO4+2 + -llnl_gamma 4.5 + log_k 11.4119 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmH2PO4+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 N3- + 1.0000 Am+++ = AmN3++ - -llnl_gamma 4.5 - log_k +1.6699 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmN3+2 + +N3- + Am+3 = AmN3+2 + -llnl_gamma 4.5 + log_k 1.6699 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmN3+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 Am+++ = AmNO3++ - -llnl_gamma 4.5 - log_k +1.3104 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmNO3+2 + +NO3- + Am+3 = AmNO3+2 + -llnl_gamma 4.5 + log_k 1.3104 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmNO3+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Am+++ = AmOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -6.4072 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmOH+2 + +H2O + Am+3 = AmOH+2 + H+ + -llnl_gamma 4.5 + log_k -6.4072 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmOH+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Am+++ = AmSO4+ - -llnl_gamma 4.0 - log_k +3.7703 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmSO4+ + +SO4-2 + Am+3 = AmSO4+ + -llnl_gamma 4 + log_k 3.7703 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmSO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 H2AsO3- + 1.0000 H+ = As(OH)3 - -llnl_gamma 3.0 - log_k +9.2048 - -delta_H -27.4054 kJ/mol # Calculated enthalpy of reaction As(OH)3 + +H2AsO3- + H+ = As(OH)3 + -llnl_gamma 3 + log_k 9.2048 + -delta_H -27.4054 kJ/mol # Calculated enthalpy of reaction As(OH)3 # Enthalpy of formation: -742.2 kJ/mol - -analytic 1.3020e+002 4.7513e-002 -1.1999e+003 -5.2993e+001 -2.0422e+001 + -analytic 1.302e+2 4.7513e-2 -1.1999e+3 -5.2993e+1 -2.0422e+1 # -Range: 0-200 -1.0000 H2AsO3- = AsO2- +1.0000 H2O - -llnl_gamma 4.0 - log_k 0.0111 - -delta_H 0 # Not possible to calculate enthalpy of reaction AsO2- +H2AsO3- = AsO2- + H2O + -llnl_gamma 4 + log_k 0.0111 + -delta_H 0 # Not possible to calculate enthalpy of reaction AsO2- # Enthalpy of formation: -0 kcal/mol - -analytic -2.1509e+001 -1.7680e-002 -1.9261e+001 1.0841e+001 -2.9404e-001 + -analytic -2.1509e+1 -1.768e-2 -1.9261e+1 1.0841e+1 -2.9404e-1 # -Range: 0-300 -1.0000 H2AsO3- = AsO2OH-- +1.0000 H+ - -llnl_gamma 4.0 - log_k -11.0171 - -delta_H 25.514 kJ/mol # Calculated enthalpy of reaction AsO2OH-2 +H2AsO3- = AsO2OH-2 + H+ + -llnl_gamma 4 + log_k -11.0171 + -delta_H 25.514 kJ/mol # Calculated enthalpy of reaction AsO2OH-2 # Enthalpy of formation: -164.742 kcal/mol - -analytic 1.4309e+002 1.8620e-002 -6.8596e+003 -5.5222e+001 -1.0708e+002 + -analytic 1.4309e+2 1.862e-2 -6.8596e+3 -5.5222e+1 -1.0708e+2 # -Range: 0-300 -1.0000 H2AsO4- + 1.0000 F- = AsO3F-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +40.2451 - -delta_H 0 # Not possible to calculate enthalpy of reaction AsO3F-2 +H2AsO4- + F- = AsO3F-2 + H2O + -llnl_gamma 4 + log_k 40.2451 + -delta_H 0 # Not possible to calculate enthalpy of reaction AsO3F-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 H2AsO4- = AsO4--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -18.3604 - -delta_H 21.4198 kJ/mol # Calculated enthalpy of reaction AsO4-3 + +H2AsO4- = AsO4-3 + 2 H+ + -llnl_gamma 4 + log_k -18.3604 + -delta_H 21.4198 kJ/mol # Calculated enthalpy of reaction AsO4-3 # Enthalpy of formation: -888.14 kJ/mol - -analytic -2.4979e+001 -1.2761e-002 2.8369e+003 3.4878e+000 -6.8736e+005 + -analytic -2.4979e+1 -1.2761e-2 2.8369e+3 3.4878e+0 -6.8736e+5 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Au+ = Au(Acetate)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -9.0013 - -delta_H -8.91192 kJ/mol # Calculated enthalpy of reaction Au(Acetate)2- +2 HAcetate + Au+ = Au(Acetate)2- + 2 H+ + -llnl_gamma 4 + log_k -9.0013 + -delta_H -8.91192 kJ/mol # Calculated enthalpy of reaction Au(Acetate)2- # Enthalpy of formation: -186.75 kcal/mol - -analytic -2.2338e+002 -4.6312e-002 7.0942e+003 8.2606e+001 1.1076e+002 + -analytic -2.2338e+2 -4.6312e-2 7.0942e+3 8.2606e+1 1.1076e+2 # -Range: 0-300 -1.0000 Au+ + 1.0000 HAcetate = AuAcetate +1.0000 H+ - -llnl_gamma 3.0 - log_k -4.3174 - -delta_H 0.87864 kJ/mol # Calculated enthalpy of reaction AuAcetate +Au+ + HAcetate = AuAcetate + H+ + -llnl_gamma 3 + log_k -4.3174 + -delta_H 0.87864 kJ/mol # Calculated enthalpy of reaction AuAcetate # Enthalpy of formation: -68.31 kcal/mol - -analytic -1.1812e+000 -4.1120e-003 -1.4752e+003 4.5665e-001 1.7019e+005 + -analytic -1.1812e+0 -4.112e-3 -1.4752e+3 4.5665e-1 1.7019e+5 # -Range: 0-300 -2.0000 B(OH)3 = B2O(OH)5- +1.0000 H+ - -llnl_gamma 4.0 - log_k -18.6851 - -delta_H 0 # Not possible to calculate enthalpy of reaction B2O(OH)5- +2 B(OH)3 = B2O(OH)5- + H+ + -llnl_gamma 4 + log_k -18.6851 + -delta_H 0 # Not possible to calculate enthalpy of reaction B2O(OH)5- # Enthalpy of formation: -0 kcal/mol - -2.0000 F- + 1.0000 H+ + 1.0000 B(OH)3 = BF2(OH)2- +1.0000 H2O - -llnl_gamma 4.0 - log_k +6.6174 - -delta_H 0 # Not possible to calculate enthalpy of reaction BF2(OH)2- + +2 F- + H+ + B(OH)3 = BF2(OH)2- + H2O + -llnl_gamma 4 + log_k 6.6174 + -delta_H 0 # Not possible to calculate enthalpy of reaction BF2(OH)2- # Enthalpy of formation: -0 kcal/mol - -3.0000 F- + 2.0000 H+ + 1.0000 B(OH)3 = BF3OH- +2.0000 H2O - -llnl_gamma 4.0 - log_k +13.1908 - -delta_H -178.577 kJ/mol # Calculated enthalpy of reaction BF3OH- + +3 F- + 2 H+ + B(OH)3 = BF3OH- + 2 H2O + -llnl_gamma 4 + log_k 13.1908 + -delta_H -178.577 kJ/mol # Calculated enthalpy of reaction BF3OH- # Enthalpy of formation: -403.317 kcal/mol - -analytic 3.3411e+002 -3.7303e-002 -8.6507e+003 -1.1345e+002 -1.3508e+002 + -analytic 3.3411e+2 -3.7303e-2 -8.6507e+3 -1.1345e+2 -1.3508e+2 # -Range: 0-300 -4.0000 F- + 3.0000 H+ + 1.0000 B(OH)3 = BF4- +3.0000 H2O - -llnl_gamma 4.0 - log_k +18.0049 - -delta_H -16.4473 kJ/mol # Calculated enthalpy of reaction BF4- +4 F- + 3 H+ + B(OH)3 = BF4- + 3 H2O + -llnl_gamma 4 + log_k 18.0049 + -delta_H -16.4473 kJ/mol # Calculated enthalpy of reaction BF4- # Enthalpy of formation: -376.4 kcal/mol - -analytic 2.5491e+002 1.0443e-001 -3.3332e+003 -1.0378e+002 -5.2087e+001 + -analytic 2.5491e+2 1.0443e-1 -3.3332e+3 -1.0378e+2 -5.2087e+1 # -Range: 0-300 -1.0000 B(OH)3 = BO2- +1.0000 H+ +1.0000 H2O - -llnl_gamma 4.0 - log_k -9.2449 - -delta_H 16.3302 kJ/mol # Calculated enthalpy of reaction BO2- +B(OH)3 = BO2- + H+ + H2O + -llnl_gamma 4 + log_k -9.2449 + -delta_H 16.3302 kJ/mol # Calculated enthalpy of reaction BO2- # Enthalpy of formation: -184.6 kcal/mol - -analytic -1.0500e+002 -3.3447e-002 1.4706e+003 4.0724e+001 2.2978e+001 + -analytic -1.05e+2 -3.3447e-2 1.4706e+3 4.0724e+1 2.2978e+1 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Ba++ = Ba(Acetate)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -8.0118 - -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Ba(Acetate)2 +2 HAcetate + Ba+2 = Ba(Acetate)2 + 2 H+ + -llnl_gamma 3 + log_k -8.0118 + -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Ba(Acetate)2 # Enthalpy of formation: -358.01 kcal/mol - -analytic -1.4566e+001 3.1394e-004 -3.9564e+003 5.1906e+000 6.1407e+005 + -analytic -1.4566e+1 3.1394e-4 -3.9564e+3 5.1906e+0 6.1407e+5 # -Range: 0-300 -1.0000 O_phthalate-2 + 1.0000 Ba++ = Ba(O_phthalate) - -llnl_gamma 3.0 - log_k +2.3300 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ba(O_phthalate) +O_phthalate-2 + Ba+2 = Ba(O_phthalate) + -llnl_gamma 3 + log_k 2.33 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ba(O_phthalate) # Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Ba++ + 1.0000 B(OH)3 = BaB(OH)4+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -7.8012 - -delta_H 0 # Not possible to calculate enthalpy of reaction BaB(OH)4+ + +H2O + Ba+2 + B(OH)3 = BaB(OH)4+ + H+ + -llnl_gamma 4 + log_k -7.8012 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaB(OH)4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Ba++ + 1.0000 HAcetate = BaAcetate+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.7677 - -delta_H 7.322 kJ/mol # Calculated enthalpy of reaction BaAcetate+ + +Ba+2 + HAcetate = BaAcetate+ + H+ + -llnl_gamma 4 + log_k -3.7677 + -delta_H 7.322 kJ/mol # Calculated enthalpy of reaction BaAcetate+ # Enthalpy of formation: -242.85 kcal/mol - -analytic -1.5623e+001 2.9282e-003 -3.9534e+002 4.3959e+000 1.2829e+005 + -analytic -1.5623e+1 2.9282e-3 -3.9534e+2 4.3959e+0 1.2829e+5 # -Range: 0-300 -1.0000 HCO3- + 1.0000 Ba++ = BaCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -7.6834 - -delta_H 31.5808 kJ/mol # Calculated enthalpy of reaction BaCO3 +HCO3- + Ba+2 = BaCO3 + H+ + -llnl_gamma 3 + log_k -7.6834 + -delta_H 31.5808 kJ/mol # Calculated enthalpy of reaction BaCO3 # Enthalpy of formation: -285.85 kcal/mol - -analytic 2.1878e+002 5.2368e-002 -8.2472e+003 -8.6644e+001 -1.2875e+002 + -analytic 2.1878e+2 5.2368e-2 -8.2472e+3 -8.6644e+1 -1.2875e+2 # -Range: 0-300 -1.0000 Cl- + 1.0000 Ba++ = BaCl+ - -llnl_gamma 4.0 - log_k -0.4977 - -delta_H 11.142 kJ/mol # Calculated enthalpy of reaction BaCl+ +Cl- + Ba+2 = BaCl+ + -llnl_gamma 4 + log_k -0.4977 + -delta_H 11.142 kJ/mol # Calculated enthalpy of reaction BaCl+ # Enthalpy of formation: -165.77 kcal/mol - -analytic 1.1016e+002 4.2325e-002 -2.8039e+003 -4.6010e+001 -4.3785e+001 + -analytic 1.1016e+2 4.2325e-2 -2.8039e+3 -4.601e+1 -4.3785e+1 # -Range: 0-300 -1.0000 F- + 1.0000 Ba++ = BaF+ - -llnl_gamma 4.0 - log_k -0.1833 - -delta_H 8.95376 kJ/mol # Calculated enthalpy of reaction BaF+ +F- + Ba+2 = BaF+ + -llnl_gamma 4 + log_k -0.1833 + -delta_H 8.95376 kJ/mol # Calculated enthalpy of reaction BaF+ # Enthalpy of formation: -206.51 kcal/mol - -analytic 1.0349e+002 4.0336e-002 -2.5195e+003 -4.3334e+001 -3.9346e+001 + -analytic 1.0349e+2 4.0336e-2 -2.5195e+3 -4.3334e+1 -3.9346e+1 # -Range: 0-300 -1.0000 NO3- + 1.0000 Ba++ = BaNO3+ - -llnl_gamma 4.0 - log_k +0.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction BaNO3+ +NO3- + Ba+2 = BaNO3+ + -llnl_gamma 4 + log_k 0.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaNO3+ # Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Ba++ = BaOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -13.47 - -delta_H 0 # Not possible to calculate enthalpy of reaction BaOH+ + +H2O + Ba+2 = BaOH+ + H+ + -llnl_gamma 4 + log_k -13.47 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaOH+ # Enthalpy of formation: -0 kcal/mol - -2.0000 HAcetate + 1.0000 Be++ = Be(Acetate)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -6.8023 - -delta_H -52.4255 kJ/mol # Calculated enthalpy of reaction Be(Acetate)2 + +2 HAcetate + Be+2 = Be(Acetate)2 + 2 H+ + -llnl_gamma 3 + log_k -6.8023 + -delta_H -52.4255 kJ/mol # Calculated enthalpy of reaction Be(Acetate)2 # Enthalpy of formation: -336.23 kcal/mol - -analytic -3.5242e+001 5.1285e-003 -4.8914e+002 8.2862e+000 7.1774e+005 + -analytic -3.5242e+1 5.1285e-3 -4.8914e+2 8.2862e+0 7.1774e+5 # -Range: 0-300 -1.0000 Be++ + 1.0000 HAcetate = BeAcetate+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.1079 - -delta_H -22.761 kJ/mol # Calculated enthalpy of reaction BeAcetate+ +Be+2 + HAcetate = BeAcetate+ + H+ + -llnl_gamma 4 + log_k -3.1079 + -delta_H -22.761 kJ/mol # Calculated enthalpy of reaction BeAcetate+ # Enthalpy of formation: -213.04 kcal/mol - -analytic -1.9418e+001 5.2172e-004 -8.5071e+001 5.2755e+000 3.0215e+005 + -analytic -1.9418e+1 5.2172e-4 -8.5071e+1 5.2755e+0 3.0215e+5 # -Range: 0-300 -2.0000 H2O + 1.0000 Be++ = BeO2-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -32.161 - -delta_H 163.737 kJ/mol # Calculated enthalpy of reaction BeO2-2 +2 H2O + Be+2 = BeO2-2 + 4 H+ + -llnl_gamma 4 + log_k -32.161 + -delta_H 163.737 kJ/mol # Calculated enthalpy of reaction BeO2-2 # Enthalpy of formation: -189 kcal/mol - -analytic 7.0860e+000 -3.8474e-002 -1.1400e+004 4.2138e+000 -1.7789e+002 + -analytic 7.086e+0 -3.8474e-2 -1.14e+4 4.2138e+0 -1.7789e+2 # -Range: 0-300 -2.0000 H+ + 2.0000 Br- + 0.5000 O2 = Br2 +1.0000 H2O - -llnl_gamma 3.0 - log_k +5.6834 - -delta_H 0 # Not possible to calculate enthalpy of reaction Br2 +2 H+ + 2 Br- + 0.5 O2 = Br2 + H2O + -llnl_gamma 3 + log_k 5.6834 + -delta_H 0 # Not possible to calculate enthalpy of reaction Br2 # Enthalpy of formation: -0 kcal/mol - -1.0000 HCO3- + 1.0000 H+ = CO2 +1.0000 H2O + +HCO3- + H+ = CO2 + H2O -CO2_llnl_gamma - log_k +6.3447 - -delta_H -9.7027 kJ/mol # Calculated enthalpy of reaction CO2 + log_k 6.3447 + -delta_H -9.7027 kJ/mol # Calculated enthalpy of reaction CO2 # Enthalpy of formation: -98.9 kcal/mol - -analytic -1.0534e+001 2.1746e-002 2.5216e+003 7.9125e-001 3.9351e+001 + -analytic -1.0534e+1 2.1746e-2 2.5216e+3 7.9125e-1 3.9351e+1 # -Range: 0-300 -1.0000 HCO3- = CO3-- +1.0000 H+ - -llnl_gamma 4.5 - log_k -10.3288 - -delta_H 14.6984 kJ/mol # Calculated enthalpy of reaction CO3-2 +HCO3- = CO3-2 + H+ + -llnl_gamma 4.5 + log_k -10.3288 + -delta_H 14.6984 kJ/mol # Calculated enthalpy of reaction CO3-2 # Enthalpy of formation: -161.385 kcal/mol - -analytic -6.9958e+001 -3.3526e-002 -7.0846e+001 2.8224e+001 -1.0849e+000 + -analytic -6.9958e+1 -3.3526e-2 -7.0846e+1 2.8224e+1 -1.0849e+0 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Ca++ = Ca(Acetate)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -7.3814 - -delta_H -2.7196 kJ/mol # Calculated enthalpy of reaction Ca(Acetate)2 +2 HAcetate + Ca+2 = Ca(Acetate)2 + 2 H+ + -llnl_gamma 3 + log_k -7.3814 + -delta_H -2.7196 kJ/mol # Calculated enthalpy of reaction Ca(Acetate)2 # Enthalpy of formation: -362.65 kcal/mol - -analytic -1.0320e+001 4.0012e-003 -3.6281e+003 2.4421e+000 7.0175e+005 + -analytic -1.032e+1 4.0012e-3 -3.6281e+3 2.4421e+0 7.0175e+5 # -Range: 0-300 -1.0000 O_phthalate-2 + 1.0000 Ca++ = Ca(O_phthalate) - -llnl_gamma 3.0 - log_k +2.4200 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca(O_phthalate) +O_phthalate-2 + Ca+2 = Ca(O_phthalate) + -llnl_gamma 3 + log_k 2.42 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca(O_phthalate) # Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Ca++ + 1.0000 B(OH)3 = CaB(OH)4+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -7.4222 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaB(OH)4+ + +H2O + Ca+2 + B(OH)3 = CaB(OH)4+ + H+ + -llnl_gamma 4 + log_k -7.4222 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaB(OH)4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Ca++ + 1.0000 HAcetate = CaAcetate+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.8263 - -delta_H 1.17152 kJ/mol # Calculated enthalpy of reaction CaAcetate+ + +Ca+2 + HAcetate = CaAcetate+ + H+ + -llnl_gamma 4 + log_k -3.8263 + -delta_H 1.17152 kJ/mol # Calculated enthalpy of reaction CaAcetate+ # Enthalpy of formation: -245.62 kcal/mol - -analytic -8.8826e+000 3.1672e-003 -1.0764e+003 2.0526e+000 2.3599e+005 + -analytic -8.8826e+0 3.1672e-3 -1.0764e+3 2.0526e+0 2.3599e+5 # -Range: 0-300 -1.0000 HCO3- + 1.0000 Ca++ = CaCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -7.0017 - -delta_H 30.5767 kJ/mol # Calculated enthalpy of reaction CaCO3 +HCO3- + Ca+2 = CaCO3 + H+ + -llnl_gamma 3 + log_k -7.0017 + -delta_H 30.5767 kJ/mol # Calculated enthalpy of reaction CaCO3 # Enthalpy of formation: -287.39 kcal/mol - -analytic 2.3045e+002 5.5350e-002 -8.5056e+003 -9.1096e+001 -1.3279e+002 + -analytic 2.3045e+2 5.535e-2 -8.5056e+3 -9.1096e+1 -1.3279e+2 # -Range: 0-300 -1.0000 Cl- + 1.0000 Ca++ = CaCl+ - -llnl_gamma 4.0 - log_k -0.6956 - -delta_H 2.02087 kJ/mol # Calculated enthalpy of reaction CaCl+ +Cl- + Ca+2 = CaCl+ + -llnl_gamma 4 + log_k -0.6956 + -delta_H 2.02087 kJ/mol # Calculated enthalpy of reaction CaCl+ # Enthalpy of formation: -169.25 kcal/mol - -analytic 8.1498e+001 3.8387e-002 -1.3763e+003 -3.5968e+001 -2.1501e+001 + -analytic 8.1498e+1 3.8387e-2 -1.3763e+3 -3.5968e+1 -2.1501e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Ca++ = CaCl2 - -llnl_gamma 3.0 - log_k -0.6436 - -delta_H -5.8325 kJ/mol # Calculated enthalpy of reaction CaCl2 +2 Cl- + Ca+2 = CaCl2 + -llnl_gamma 3 + log_k -0.6436 + -delta_H -5.8325 kJ/mol # Calculated enthalpy of reaction CaCl2 # Enthalpy of formation: -211.06 kcal/mol - -analytic 1.8178e+002 7.6910e-002 -3.1088e+003 -7.8760e+001 -4.8563e+001 + -analytic 1.8178e+2 7.691e-2 -3.1088e+3 -7.876e+1 -4.8563e+1 # -Range: 0-300 -1.0000 F- + 1.0000 Ca++ = CaF+ - -llnl_gamma 4.0 - log_k +0.6817 - -delta_H 5.6484 kJ/mol # Calculated enthalpy of reaction CaF+ +F- + Ca+2 = CaF+ + -llnl_gamma 4 + log_k 0.6817 + -delta_H 5.6484 kJ/mol # Calculated enthalpy of reaction CaF+ # Enthalpy of formation: -208.6 kcal/mol - -analytic 7.8058e+001 3.8276e-002 -1.3289e+003 -3.4071e+001 -2.0759e+001 + -analytic 7.8058e+1 3.8276e-2 -1.3289e+3 -3.4071e+1 -2.0759e+1 # -Range: 0-300 -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Ca++ = CaH2PO4+ - -llnl_gamma 4.0 - log_k +1.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaH2PO4+ +HPO4-2 + H+ + Ca+2 = CaH2PO4+ + -llnl_gamma 4 + log_k 1.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaH2PO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 HCO3- + 1.0000 Ca++ = CaHCO3+ - -llnl_gamma 4.0 - log_k +1.0467 - -delta_H 1.45603 kJ/mol # Calculated enthalpy of reaction CaHCO3+ + +HCO3- + Ca+2 = CaHCO3+ + -llnl_gamma 4 + log_k 1.0467 + -delta_H 1.45603 kJ/mol # Calculated enthalpy of reaction CaHCO3+ # Enthalpy of formation: -294.35 kcal/mol - -analytic 5.5985e+001 3.4639e-002 -3.6972e+002 -2.5864e+001 -5.7859e+000 + -analytic 5.5985e+1 3.4639e-2 -3.6972e+2 -2.5864e+1 -5.7859e+0 # -Range: 0-300 -1.0000 HPO4-- + 1.0000 Ca++ = CaHPO4 - -llnl_gamma 3.0 - log_k +2.7400 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaHPO4 +HPO4-2 + Ca+2 = CaHPO4 + -llnl_gamma 3 + log_k 2.74 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaHPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 Ca++ = CaNO3+ - -llnl_gamma 4.0 - log_k +0.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaNO3+ + +NO3- + Ca+2 = CaNO3+ + -llnl_gamma 4 + log_k 0.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaNO3+ # Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Ca++ = CaOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -12.85 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaOH+ + +H2O + Ca+2 = CaOH+ + H+ + -llnl_gamma 4 + log_k -12.85 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaOH+ # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Ca++ = CaP2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +3.0537 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaP2O7-2 + +2 HPO4-2 + Ca+2 = CaP2O7-2 + H2O + -llnl_gamma 4 + log_k 3.0537 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaP2O7-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 Ca++ = CaPO4- +1.0000 H+ - -llnl_gamma 4.0 - log_k -5.8618 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaPO4- + +HPO4-2 + Ca+2 = CaPO4- + H+ + -llnl_gamma 4 + log_k -5.8618 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaPO4- # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Ca++ = CaSO4 - -llnl_gamma 3.0 - log_k +2.1111 - -delta_H 5.4392 kJ/mol # Calculated enthalpy of reaction CaSO4 + +SO4-2 + Ca+2 = CaSO4 + -llnl_gamma 3 + log_k 2.1111 + -delta_H 5.4392 kJ/mol # Calculated enthalpy of reaction CaSO4 # Enthalpy of formation: -345.9 kcal/mol - -analytic 2.8618e+002 8.4084e-002 -7.6880e+003 -1.1449e+002 -1.2005e+002 + -analytic 2.8618e+2 8.4084e-2 -7.688e+3 -1.1449e+2 -1.2005e+2 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Cd++ = Cd(Acetate)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -6.3625 - -delta_H -17.4891 kJ/mol # Calculated enthalpy of reaction Cd(Acetate)2 +2 HAcetate + Cd+2 = Cd(Acetate)2 + 2 H+ + -llnl_gamma 3 + log_k -6.3625 + -delta_H -17.4891 kJ/mol # Calculated enthalpy of reaction Cd(Acetate)2 # Enthalpy of formation: -254.52 kcal/mol - -analytic -1.9344e+001 2.5894e-003 -3.2847e+003 5.8489e+000 7.8041e+005 + -analytic -1.9344e+1 2.5894e-3 -3.2847e+3 5.8489e+0 7.8041e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Cd++ = Cd(Acetate)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -10.8558 - -delta_H -40.0409 kJ/mol # Calculated enthalpy of reaction Cd(Acetate)3- +3 HAcetate + Cd+2 = Cd(Acetate)3- + 3 H+ + -llnl_gamma 4 + log_k -10.8558 + -delta_H -40.0409 kJ/mol # Calculated enthalpy of reaction Cd(Acetate)3- # Enthalpy of formation: -376.01 kcal/mol - -analytic 4.8290e+001 -3.4317e-003 -1.5122e+004 -1.3203e+001 2.2479e+006 + -analytic 4.829e+1 -3.4317e-3 -1.5122e+4 -1.3203e+1 2.2479e+6 # -Range: 0-300 -4.0000 HAcetate + 1.0000 Cd++ = Cd(Acetate)4-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -16.9163 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Acetate)4-2 +4 HAcetate + Cd+2 = Cd(Acetate)4-2 + 4 H+ + -llnl_gamma 4 + log_k -16.9163 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Acetate)4-2 # Enthalpy of formation: -0 kcal/mol - - 2.0000 Cyanide- + 1.0000 Cd++ = Cd(Cyanide)2 - -llnl_gamma 3.0 - log_k +10.3551 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)2 - # Enthalpy of formation: -0 kcal/mol - - 3.0000 Cyanide- + 1.0000 Cd++ = Cd(Cyanide)3- - -llnl_gamma 4.0 - log_k +14.8191 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)3- - # Enthalpy of formation: -0 kcal/mol - - 4.0000 Cyanide- + 1.0000 Cd++ = Cd(Cyanide)4-- - -llnl_gamma 4.0 - log_k +18.2670 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)4-2 - # Enthalpy of formation: -0 kcal/mol - -2.0000 HCO3- + 1.0000 Cd++ = Cd(CO3)2-- +2.0000 H+ - -llnl_gamma 4.0 - log_k -14.2576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(CO3)2-2 + 2 Cyanide- + Cd+2 = Cd(Cyanide)2 + -llnl_gamma 3 + log_k 10.3551 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)2 + # Enthalpy of formation: -0 kcal/mol + + 3 Cyanide- + Cd+2 = Cd(Cyanide)3- + -llnl_gamma 4 + log_k 14.8191 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)3- + # Enthalpy of formation: -0 kcal/mol + + 4 Cyanide- + Cd+2 = Cd(Cyanide)4-2 + -llnl_gamma 4 + log_k 18.267 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)4-2 + # Enthalpy of formation: -0 kcal/mol + + +2 HCO3- + Cd+2 = Cd(CO3)2-2 + 2 H+ + -llnl_gamma 4 + log_k -14.2576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(CO3)2-2 # Enthalpy of formation: -0 kcal/mol - -2.0000 N3- + 1.0000 Cd++ = Cd(N3)2 - -llnl_gamma 0.0 - log_k +2.4606 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)2 + +2 N3- + Cd+2 = Cd(N3)2 + -llnl_gamma 0 + log_k 2.4606 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)2 # Enthalpy of formation: -0 kcal/mol - -3.0000 N3- + 1.0000 Cd++ = Cd(N3)3- - -llnl_gamma 4.0 - log_k +3.1263 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)3- + +3 N3- + Cd+2 = Cd(N3)3- + -llnl_gamma 4 + log_k 3.1263 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)3- # Enthalpy of formation: -0 kcal/mol - -4.0000 N3- + 1.0000 Cd++ = Cd(N3)4-- - -llnl_gamma 4.0 - log_k +3.4942 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)4-2 + +4 N3- + Cd+2 = Cd(N3)4-2 + -llnl_gamma 4 + log_k 3.4942 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)4-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 NH3 + 1.0000 Cd++ = Cd(NH3)++ - -llnl_gamma 4.5 - log_k +2.5295 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(NH3)+2 + +NH3 + Cd+2 = Cd(NH3)+2 + -llnl_gamma 4.5 + log_k 2.5295 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(NH3)+2 # Enthalpy of formation: -0 kcal/mol - -2.0000 NH3 + 1.0000 Cd++ = Cd(NH3)2++ - -llnl_gamma 4.5 - log_k +4.8760 - -delta_H -27.6533 kJ/mol # Calculated enthalpy of reaction Cd(NH3)2+2 + +2 NH3 + Cd+2 = Cd(NH3)2+2 + -llnl_gamma 4.5 + log_k 4.876 + -delta_H -27.6533 kJ/mol # Calculated enthalpy of reaction Cd(NH3)2+2 # Enthalpy of formation: -266.225 kJ/mol - -analytic 1.0738e+002 1.6071e-003 -3.2536e+003 -3.7202e+001 -5.0801e+001 + -analytic 1.0738e+2 1.6071e-3 -3.2536e+3 -3.7202e+1 -5.0801e+1 # -Range: 0-300 -4.0000 NH3 + 1.0000 Cd++ = Cd(NH3)4++ - -llnl_gamma 4.5 - log_k +7.2914 - -delta_H -49.0684 kJ/mol # Calculated enthalpy of reaction Cd(NH3)4+2 +4 NH3 + Cd+2 = Cd(NH3)4+2 + -llnl_gamma 4.5 + log_k 7.2914 + -delta_H -49.0684 kJ/mol # Calculated enthalpy of reaction Cd(NH3)4+2 # Enthalpy of formation: -450.314 kJ/mol - -analytic 1.5670e+002 -9.4949e-003 -5.0986e+003 -5.2316e+001 -7.9603e+001 + -analytic 1.567e+2 -9.4949e-3 -5.0986e+3 -5.2316e+1 -7.9603e+1 # -Range: 0-300 -2.0000 H2O + 1.0000 Cd++ = Cd(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -20.3402 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)2 +2 H2O + Cd+2 = Cd(OH)2 + 2 H+ + -llnl_gamma 3 + log_k -20.3402 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)2 # Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Cd++ = Cd(OH)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -33.2852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)3- + +3 H2O + Cd+2 = Cd(OH)3- + 3 H+ + -llnl_gamma 4 + log_k -33.2852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)3- # Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 Cd++ = Cd(OH)4-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -47.3303 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)4-2 + +4 H2O + Cd+2 = Cd(OH)4-2 + 4 H+ + -llnl_gamma 4 + log_k -47.3303 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)4-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Cl- + 1.0000 Cd++ = Cd(OH)Cl +1.0000 H+ - -llnl_gamma 3.0 - log_k -7.4328 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)Cl + +H2O + Cl- + Cd+2 = Cd(OH)Cl + H+ + -llnl_gamma 3 + log_k -7.4328 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)Cl # Enthalpy of formation: -0 kcal/mol - -2.0000 Thiocyanate- + 1.0000 Cd++ = Cd(Thiocyanate)2 - -llnl_gamma 3.0 - log_k +1.8649 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)2 + +2 Thiocyanate- + Cd+2 = Cd(Thiocyanate)2 + -llnl_gamma 3 + log_k 1.8649 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)2 # Enthalpy of formation: -0 kcal/mol - -3.0000 Thiocyanate- + 1.0000 Cd++ = Cd(Thiocyanate)3- - -llnl_gamma 4.0 - log_k +1.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)3- + +3 Thiocyanate- + Cd+2 = Cd(Thiocyanate)3- + -llnl_gamma 4 + log_k 1.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)3- # Enthalpy of formation: -0 kcal/mol - -2.0000 Cd++ + 1.0000 H2O = Cd2OH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -9.3851 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd2OH+3 + +2 Cd+2 + H2O = Cd2OH+3 + H+ + -llnl_gamma 5 + log_k -9.3851 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd2OH+3 # Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 4.0000 Cd++ = Cd4(OH)4++++ +4.0000 H+ - -llnl_gamma 5.5 - log_k -362.1263 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd4(OH)4+4 + +4 H2O + 4 Cd+2 = Cd4(OH)4+4 + 4 H+ + -llnl_gamma 5.5 + log_k -362.1263 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd4(OH)4+4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Cd++ + 1.0000 Br- = CdBr+ - -llnl_gamma 4.0 - log_k +2.1424 - -delta_H -3.35588 kJ/mol # Calculated enthalpy of reaction CdBr+ + +Cd+2 + Br- = CdBr+ + -llnl_gamma 4 + log_k 2.1424 + -delta_H -3.35588 kJ/mol # Calculated enthalpy of reaction CdBr+ # Enthalpy of formation: -200.757 kJ/mol - -analytic 1.4922e+002 5.0059e-002 -3.3035e+003 -6.0984e+001 -5.1593e+001 + -analytic 1.4922e+2 5.0059e-2 -3.3035e+3 -6.0984e+1 -5.1593e+1 # -Range: 0-300 -2.0000 Br- + 1.0000 Cd++ = CdBr2 - -llnl_gamma 3.0 - log_k +2.8614 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdBr2 +2 Br- + Cd+2 = CdBr2 + -llnl_gamma 3 + log_k 2.8614 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdBr2 # Enthalpy of formation: -0 kcal/mol - -3.0000 Br- + 1.0000 Cd++ = CdBr3- - -llnl_gamma 4.0 - log_k +3.0968 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdBr3- + +3 Br- + Cd+2 = CdBr3- + -llnl_gamma 4 + log_k 3.0968 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdBr3- # Enthalpy of formation: -0 kcal/mol - -1.0000 Cd++ + 1.0000 HAcetate = CdAcetate+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.8294 - -delta_H -7.02912 kJ/mol # Calculated enthalpy of reaction CdAcetate+ + +Cd+2 + HAcetate = CdAcetate+ + H+ + -llnl_gamma 4 + log_k -2.8294 + -delta_H -7.02912 kJ/mol # Calculated enthalpy of reaction CdAcetate+ # Enthalpy of formation: -135.92 kcal/mol - -analytic -8.8425e+000 1.7178e-003 -1.1758e+003 2.4435e+000 3.0321e+005 + -analytic -8.8425e+0 1.7178e-3 -1.1758e+3 2.4435e+0 3.0321e+5 # -Range: 0-300 -1.0000 Cd++ + 1.0000 Cyanide- = CdCyanide+ - -llnl_gamma 4.0 - log_k +5.3129 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdCyanide+ +Cd+2 + Cyanide- = CdCyanide+ + -llnl_gamma 4 + log_k 5.3129 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdCyanide+ # Enthalpy of formation: -0 kcal/mol - -1.0000 HCO3- + 1.0000 Cd++ = CdCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -7.3288 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdCO3 + +HCO3- + Cd+2 = CdCO3 + H+ + -llnl_gamma 3 + log_k -7.3288 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdCO3 # Enthalpy of formation: -0 kcal/mol - -1.0000 Cl- + 1.0000 Cd++ = CdCl+ - -llnl_gamma 4.0 - log_k +2.7059 - -delta_H 2.33843 kJ/mol # Calculated enthalpy of reaction CdCl+ + +Cl- + Cd+2 = CdCl+ + -llnl_gamma 4 + log_k 2.7059 + -delta_H 2.33843 kJ/mol # Calculated enthalpy of reaction CdCl+ # Enthalpy of formation: -240.639 kJ/mol -2.0000 Cl- + 1.0000 Cd++ = CdCl2 - -llnl_gamma 3.0 - log_k +3.3384 - -delta_H 5.1261 kJ/mol # Calculated enthalpy of reaction CdCl2 +2 Cl- + Cd+2 = CdCl2 + -llnl_gamma 3 + log_k 3.3384 + -delta_H 5.1261 kJ/mol # Calculated enthalpy of reaction CdCl2 # Enthalpy of formation: -404.931 kJ/mol - -analytic 1.4052e+002 4.9221e-002 -3.2625e+003 -5.6946e+001 -5.5451e+001 + -analytic 1.4052e+2 4.9221e-2 -3.2625e+3 -5.6946e+1 -5.5451e+1 # -Range: 0-200 -3.0000 Cl- + 1.0000 Cd++ = CdCl3- - -llnl_gamma 4.0 - log_k +2.7112 - -delta_H 15.9388 kJ/mol # Calculated enthalpy of reaction CdCl3- +3 Cl- + Cd+2 = CdCl3- + -llnl_gamma 4 + log_k 2.7112 + -delta_H 15.9388 kJ/mol # Calculated enthalpy of reaction CdCl3- # Enthalpy of formation: -561.198 kJ/mol - -analytic 3.5108e+002 1.0219e-001 -9.9103e+003 -1.3965e+002 -1.5474e+002 + -analytic 3.5108e+2 1.0219e-1 -9.9103e+3 -1.3965e+2 -1.5474e+2 # -Range: 0-300 -1.0000 HCO3- + 1.0000 Cd++ = CdHCO3+ - -llnl_gamma 4.0 - log_k +1.5000 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdHCO3+ +HCO3- + Cd+2 = CdHCO3+ + -llnl_gamma 4 + log_k 1.5 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdHCO3+ # Enthalpy of formation: -0 kcal/mol - -1.0000 I- + 1.0000 Cd++ = CdI+ - -llnl_gamma 4.0 - log_k +2.0710 - -delta_H -9.02584 kJ/mol # Calculated enthalpy of reaction CdI+ + +I- + Cd+2 = CdI+ + -llnl_gamma 4 + log_k 2.071 + -delta_H -9.02584 kJ/mol # Calculated enthalpy of reaction CdI+ # Enthalpy of formation: -141.826 kJ/mol - -analytic 1.5019e+002 5.0320e-002 -3.0810e+003 -6.1738e+001 -4.8120e+001 + -analytic 1.5019e+2 5.032e-2 -3.081e+3 -6.1738e+1 -4.812e+1 # -Range: 0-300 -2.0000 I- + 1.0000 Cd++ = CdI2 - -llnl_gamma 3.0 - log_k +3.4685 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdI2 +2 I- + Cd+2 = CdI2 + -llnl_gamma 3 + log_k 3.4685 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdI2 # Enthalpy of formation: -0 kcal/mol - -3.0000 I- + 1.0000 Cd++ = CdI3- - -llnl_gamma 4.0 - log_k +4.5506 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdI3- + +3 I- + Cd+2 = CdI3- + -llnl_gamma 4 + log_k 4.5506 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdI3- # Enthalpy of formation: -0 kcal/mol - -4.0000 I- + 1.0000 Cd++ = CdI4-- - -llnl_gamma 4.0 - log_k +5.3524 - -delta_H -38.8566 kJ/mol # Calculated enthalpy of reaction CdI4-2 + +4 I- + Cd+2 = CdI4-2 + -llnl_gamma 4 + log_k 5.3524 + -delta_H -38.8566 kJ/mol # Calculated enthalpy of reaction CdI4-2 # Enthalpy of formation: -342.364 kJ/mol - -analytic 4.3154e+002 1.4257e-001 -8.4464e+003 -1.7795e+002 -1.3193e+002 + -analytic 4.3154e+2 1.4257e-1 -8.4464e+3 -1.7795e+2 -1.3193e+2 # -Range: 0-300 -1.0000 N3- + 1.0000 Cd++ = CdN3+ - -llnl_gamma 4.0 - log_k +1.4970 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdN3+ +N3- + Cd+2 = CdN3+ + -llnl_gamma 4 + log_k 1.497 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdN3+ # Enthalpy of formation: -0 kcal/mol - -1.0000 NO2- + 1.0000 Cd++ = CdNO2+ - -llnl_gamma 4.0 - log_k +2.3700 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdNO2+ + +NO2- + Cd+2 = CdNO2+ + -llnl_gamma 4 + log_k 2.37 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdNO2+ # Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Cd++ = CdOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -10.0751 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdOH+ + +H2O + Cd+2 = CdOH+ + H+ + -llnl_gamma 4 + log_k -10.0751 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdOH+ # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Cd++ = CdP2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +4.8094 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdP2O7-2 + +2 HPO4-2 + Cd+2 = CdP2O7-2 + H2O + -llnl_gamma 4 + log_k 4.8094 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdP2O7-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Thiocyanate- + 1.0000 Cd++ = CdThiocyanate+ - -llnl_gamma 4.0 - log_k +1.3218 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdThiocyanate+ + +Thiocyanate- + Cd+2 = CdThiocyanate+ + -llnl_gamma 4 + log_k 1.3218 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdThiocyanate+ # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Cd++ = CdSO4 - -llnl_gamma 3.0 - log_k +0.0028 - -delta_H 0.20436 kJ/mol # Calculated enthalpy of reaction CdSO4 + +SO4-2 + Cd+2 = CdSO4 + -llnl_gamma 3 + log_k 0.0028 + -delta_H 0.20436 kJ/mol # Calculated enthalpy of reaction CdSO4 # Enthalpy of formation: -985.295 kJ/mol - -analytic -8.9926e+000 -1.9109e-003 2.7454e+002 3.4949e+000 4.6651e+000 + -analytic -8.9926e+0 -1.9109e-3 2.7454e+2 3.4949e+0 4.6651e+0 # -Range: 0-200 -1.0000 SeO4-- + 1.0000 Cd++ = CdSeO4 - -llnl_gamma 3.0 - log_k +2.2700 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdSeO4 +SeO4-2 + Cd+2 = CdSeO4 + -llnl_gamma 3 + log_k 2.27 + -delta_H 0 # Not possible to calculate enthalpy of reaction CdSeO4 # Enthalpy of formation: -0 kcal/mol - -2.0000 HAcetate + 1.0000 Ce+++ = Ce(Acetate)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.8159 - -delta_H -22.9702 kJ/mol # Calculated enthalpy of reaction Ce(Acetate)2+ + +2 HAcetate + Ce+3 = Ce(Acetate)2+ + 2 H+ + -llnl_gamma 4 + log_k -4.8159 + -delta_H -22.9702 kJ/mol # Calculated enthalpy of reaction Ce(Acetate)2+ # Enthalpy of formation: -405.09 kcal/mol - -analytic -3.4653e+001 2.0716e-004 -6.3400e+002 1.0678e+001 4.8922e+005 + -analytic -3.4653e+1 2.0716e-4 -6.34e+2 1.0678e+1 4.8922e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Ce+++ = Ce(Acetate)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.151 - -delta_H -38.7438 kJ/mol # Calculated enthalpy of reaction Ce(Acetate)3 +3 HAcetate + Ce+3 = Ce(Acetate)3 + 3 H+ + -llnl_gamma 3 + log_k -8.151 + -delta_H -38.7438 kJ/mol # Calculated enthalpy of reaction Ce(Acetate)3 # Enthalpy of formation: -524.96 kcal/mol - -analytic -2.3361e+001 2.3896e-003 -1.8035e+003 5.0888e+000 7.1021e+005 + -analytic -2.3361e+1 2.3896e-3 -1.8035e+3 5.0888e+0 7.1021e+5 # -Range: 0-300 -2.0000 HCO3- + 1.0000 Ce+++ = Ce(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -8.1576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(CO3)2- +2 HCO3- + Ce+3 = Ce(CO3)2- + 2 H+ + -llnl_gamma 4 + log_k -8.1576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(CO3)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Ce+++ = Ce(HPO4)2- - -llnl_gamma 4.0 - log_k +8.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(HPO4)2- + +2 HPO4-2 + Ce+3 = Ce(HPO4)2- + -llnl_gamma 4 + log_k 8.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(HPO4)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Ce++++ = Ce(OH)2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k +2.0098 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)2+2 + +2 H2O + Ce+4 = Ce(OH)2+2 + 2 H+ + -llnl_gamma 4.5 + log_k 2.0098 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)2+2 # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Ce+++ = Ce(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -6.1437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(PO4)2-3 + +2 HPO4-2 + Ce+3 = Ce(PO4)2-3 + 2 H+ + -llnl_gamma 4 + log_k -6.1437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(PO4)2-3 # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 2.0000 Ce++++ = Ce2(OH)2+6 +2.0000 H+ - -llnl_gamma 6.0 - log_k +3.0098 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(OH)2+6 + +2 H2O + 2 Ce+4 = Ce2(OH)2+6 + 2 H+ + -llnl_gamma 6 + log_k 3.0098 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(OH)2+6 # Enthalpy of formation: -0 kcal/mol - -5.0000 H2O + 3.0000 Ce+++ = Ce3(OH)5++++ +5.0000 H+ - -llnl_gamma 5.5 - log_k -33.4754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(OH)5+4 + +5 H2O + 3 Ce+3 = Ce3(OH)5+4 + 5 H+ + -llnl_gamma 5.5 + log_k -33.4754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(OH)5+4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Ce+++ + 1.0000 Br- = CeBr++ - -llnl_gamma 4.5 - log_k +0.3797 - -delta_H 3.0585 kJ/mol # Calculated enthalpy of reaction CeBr+2 + +Ce+3 + Br- = CeBr+2 + -llnl_gamma 4.5 + log_k 0.3797 + -delta_H 3.0585 kJ/mol # Calculated enthalpy of reaction CeBr+2 # Enthalpy of formation: -195.709 kcal/mol - -analytic 7.5790e+001 3.6040e-002 -1.2647e+003 -3.3094e+001 -1.9757e+001 + -analytic 7.579e+1 3.604e-2 -1.2647e+3 -3.3094e+1 -1.9757e+1 # -Range: 0-300 -1.0000 Ce+++ + 1.0000 HAcetate = CeAcetate++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.0304 - -delta_H -12.0918 kJ/mol # Calculated enthalpy of reaction CeAcetate+2 +Ce+3 + HAcetate = CeAcetate+2 + H+ + -llnl_gamma 4.5 + log_k -2.0304 + -delta_H -12.0918 kJ/mol # Calculated enthalpy of reaction CeAcetate+2 # Enthalpy of formation: -286.39 kcal/mol - -analytic -1.6080e+001 6.6239e-004 -6.0721e+002 5.0845e+000 2.9512e+005 + -analytic -1.608e+1 6.6239e-4 -6.0721e+2 5.0845e+0 2.9512e+5 # -Range: 0-300 -1.0000 HCO3- + 1.0000 Ce+++ = CeCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.9284 - -delta_H 93.345 kJ/mol # Calculated enthalpy of reaction CeCO3+ +HCO3- + Ce+3 = CeCO3+ + H+ + -llnl_gamma 4 + log_k -2.9284 + -delta_H 93.345 kJ/mol # Calculated enthalpy of reaction CeCO3+ # Enthalpy of formation: -309.988 kcal/mol - -analytic 2.3292e+002 5.3153e-002 -7.1180e+003 -9.2061e+001 -1.1114e+002 + -analytic 2.3292e+2 5.3153e-2 -7.118e+3 -9.2061e+1 -1.1114e+2 # -Range: 0-300 -1.0000 Cl- + 1.0000 Ce+++ = CeCl++ - -llnl_gamma 4.5 - log_k +0.3086 - -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction CeCl+2 +Cl- + Ce+3 = CeCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction CeCl+2 # Enthalpy of formation: -203.8 kcal/mol - -analytic 8.3534e+001 3.8166e-002 -2.0058e+003 -3.5504e+001 -3.1324e+001 + -analytic 8.3534e+1 3.8166e-2 -2.0058e+3 -3.5504e+1 -3.1324e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Ce+++ = CeCl2+ - -llnl_gamma 4.0 - log_k +0.0308 - -delta_H 20.7777 kJ/mol # Calculated enthalpy of reaction CeCl2+ +2 Cl- + Ce+3 = CeCl2+ + -llnl_gamma 4 + log_k 0.0308 + -delta_H 20.7777 kJ/mol # Calculated enthalpy of reaction CeCl2+ # Enthalpy of formation: -242.3 kcal/mol - -analytic 2.3011e+002 8.1428e-002 -6.1292e+003 -9.4468e+001 -9.5708e+001 + -analytic 2.3011e+2 8.1428e-2 -6.1292e+3 -9.4468e+1 -9.5708e+1 # -Range: 0-300 -3.0000 Cl- + 1.0000 Ce+++ = CeCl3 - -llnl_gamma 3.0 - log_k -0.3936 - -delta_H 15.4766 kJ/mol # Calculated enthalpy of reaction CeCl3 +3 Cl- + Ce+3 = CeCl3 + -llnl_gamma 3 + log_k -0.3936 + -delta_H 15.4766 kJ/mol # Calculated enthalpy of reaction CeCl3 # Enthalpy of formation: -283.5 kcal/mol - -analytic 4.4073e+002 1.2994e-001 -1.2308e+004 -1.7722e+002 -1.9218e+002 + -analytic 4.4073e+2 1.2994e-1 -1.2308e+4 -1.7722e+2 -1.9218e+2 # -Range: 0-300 -4.0000 Cl- + 1.0000 Ce+++ = CeCl4- - -llnl_gamma 4.0 - log_k -0.7447 - -delta_H -1.95811 kJ/mol # Calculated enthalpy of reaction CeCl4- +4 Cl- + Ce+3 = CeCl4- + -llnl_gamma 4 + log_k -0.7447 + -delta_H -1.95811 kJ/mol # Calculated enthalpy of reaction CeCl4- # Enthalpy of formation: -327.6 kcal/mol - -analytic 5.2230e+002 1.3490e-001 -1.4859e+004 -2.0747e+002 -2.3201e+002 + -analytic 5.223e+2 1.349e-1 -1.4859e+4 -2.0747e+2 -2.3201e+2 # -Range: 0-300 -1.0000 ClO4- + 1.0000 Ce+++ = CeClO4++ - -llnl_gamma 4.5 - log_k +1.9102 - -delta_H -49.0197 kJ/mol # Calculated enthalpy of reaction CeClO4+2 +ClO4- + Ce+3 = CeClO4+2 + -llnl_gamma 4.5 + log_k 1.9102 + -delta_H -49.0197 kJ/mol # Calculated enthalpy of reaction CeClO4+2 # Enthalpy of formation: -210.026 kcal/mol - -analytic -1.3609e+001 1.8115e-002 3.9869e+003 -1.3033e+000 6.2215e+001 + -analytic -1.3609e+1 1.8115e-2 3.9869e+3 -1.3033e+0 6.2215e+1 # -Range: 0-300 -1.0000 F- + 1.0000 Ce+++ = CeF++ - -llnl_gamma 4.5 - log_k +4.2221 - -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction CeF+2 +F- + Ce+3 = CeF+2 + -llnl_gamma 4.5 + log_k 4.2221 + -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction CeF+2 # Enthalpy of formation: -242 kcal/mol - -analytic 1.0303e+002 4.1730e-002 -2.8424e+003 -4.1094e+001 -4.4383e+001 + -analytic 1.0303e+2 4.173e-2 -2.8424e+3 -4.1094e+1 -4.4383e+1 # -Range: 0-300 -2.0000 F- + 1.0000 Ce+++ = CeF2+ - -llnl_gamma 4.0 - log_k +7.2714 - -delta_H 15.0624 kJ/mol # Calculated enthalpy of reaction CeF2+ +2 F- + Ce+3 = CeF2+ + -llnl_gamma 4 + log_k 7.2714 + -delta_H 15.0624 kJ/mol # Calculated enthalpy of reaction CeF2+ # Enthalpy of formation: -324.1 kcal/mol - -analytic 2.5063e+002 8.5224e-002 -6.2219e+003 -1.0017e+002 -9.7160e+001 + -analytic 2.5063e+2 8.5224e-2 -6.2219e+3 -1.0017e+2 -9.716e+1 # -Range: 0-300 -3.0000 F- + 1.0000 Ce+++ = CeF3 - -llnl_gamma 3.0 - log_k +9.5144 - -delta_H -6.0668 kJ/mol # Calculated enthalpy of reaction CeF3 +3 F- + Ce+3 = CeF3 + -llnl_gamma 3 + log_k 9.5144 + -delta_H -6.0668 kJ/mol # Calculated enthalpy of reaction CeF3 # Enthalpy of formation: -409.3 kcal/mol - -analytic 4.6919e+002 1.3664e-001 -1.1745e+004 -1.8629e+002 -1.8340e+002 + -analytic 4.6919e+2 1.3664e-1 -1.1745e+4 -1.8629e+2 -1.834e+2 # -Range: 0-300 -4.0000 F- + 1.0000 Ce+++ = CeF4- - -llnl_gamma 4.0 - log_k +11.3909 - -delta_H -45.6056 kJ/mol # Calculated enthalpy of reaction CeF4- +4 F- + Ce+3 = CeF4- + -llnl_gamma 4 + log_k 11.3909 + -delta_H -45.6056 kJ/mol # Calculated enthalpy of reaction CeF4- # Enthalpy of formation: -498.9 kcal/mol - -analytic 5.3522e+002 1.3856e-001 -1.2722e+004 -2.1112e+002 -1.9868e+002 + -analytic 5.3522e+2 1.3856e-1 -1.2722e+4 -2.1112e+2 -1.9868e+2 # -Range: 0-300 -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Ce+++ = CeH2PO4++ - -llnl_gamma 4.5 - log_k +9.6684 - -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction CeH2PO4+2 +HPO4-2 + H+ + Ce+3 = CeH2PO4+2 + -llnl_gamma 4.5 + log_k 9.6684 + -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction CeH2PO4+2 # Enthalpy of formation: -480.1 kcal/mol - -analytic 1.1338e+002 6.3771e-002 5.2908e+001 -4.9649e+001 7.9189e-001 + -analytic 1.1338e+2 6.3771e-2 5.2908e+1 -4.9649e+1 7.9189e-1 # -Range: 0-300 -1.0000 HCO3- + 1.0000 Ce+++ = CeHCO3++ - -llnl_gamma 4.5 - log_k +1.9190 - -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction CeHCO3+2 +HCO3- + Ce+3 = CeHCO3+2 + -llnl_gamma 4.5 + log_k 1.919 + -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction CeHCO3+2 # Enthalpy of formation: -330.2 kcal/mol - -analytic 4.4441e+001 3.2077e-002 -3.0714e+002 -2.0622e+001 -4.8060e+000 + -analytic 4.4441e+1 3.2077e-2 -3.0714e+2 -2.0622e+1 -4.806e+0 # -Range: 0-300 -1.0000 HPO4-- + 1.0000 Ce+++ = CeHPO4+ - -llnl_gamma 4.0 - log_k +5.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction CeHPO4+ +HPO4-2 + Ce+3 = CeHPO4+ + -llnl_gamma 4 + log_k 5.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction CeHPO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 IO3- + 1.0000 Ce+++ = CeIO3++ - -llnl_gamma 4.5 - log_k +1.9000 - -delta_H -21.1627 kJ/mol # Calculated enthalpy of reaction CeIO3+2 + +IO3- + Ce+3 = CeIO3+2 + -llnl_gamma 4.5 + log_k 1.9 + -delta_H -21.1627 kJ/mol # Calculated enthalpy of reaction CeIO3+2 # Enthalpy of formation: -225.358 kcal/mol - -analytic 3.3756e+001 2.8528e-002 1.2847e+003 -1.8042e+001 2.0036e+001 + -analytic 3.3756e+1 2.8528e-2 1.2847e+3 -1.8042e+1 2.0036e+1 # -Range: 0-300 -1.0000 NO3- + 1.0000 Ce+++ = CeNO3++ - -llnl_gamma 4.5 - log_k +1.3143 - -delta_H -26.6563 kJ/mol # Calculated enthalpy of reaction CeNO3+2 +NO3- + Ce+3 = CeNO3+2 + -llnl_gamma 4.5 + log_k 1.3143 + -delta_H -26.6563 kJ/mol # Calculated enthalpy of reaction CeNO3+2 # Enthalpy of formation: -223.2 kcal/mol - -analytic 2.2772e+001 2.5931e-002 1.9950e+003 -1.4490e+001 3.1124e+001 + -analytic 2.2772e+1 2.5931e-2 1.995e+3 -1.449e+1 3.1124e+1 # -Range: 0-300 -1.0000 H2O + 1.0000 Ce+++ = CeO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -16.4103 - -delta_H 112.202 kJ/mol # Calculated enthalpy of reaction CeO+ +H2O + Ce+3 = CeO+ + 2 H+ + -llnl_gamma 4 + log_k -16.4103 + -delta_H 112.202 kJ/mol # Calculated enthalpy of reaction CeO+ # Enthalpy of formation: -208.9 kcal/mol - -analytic 1.9881e+002 3.1302e-002 -1.4331e+004 -7.1323e+001 -2.2368e+002 + -analytic 1.9881e+2 3.1302e-2 -1.4331e+4 -7.1323e+1 -2.2368e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Ce+++ = CeO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -38.758 - -delta_H 308.503 kJ/mol # Calculated enthalpy of reaction CeO2- +2 H2O + Ce+3 = CeO2- + 4 H+ + -llnl_gamma 4 + log_k -38.758 + -delta_H 308.503 kJ/mol # Calculated enthalpy of reaction CeO2- # Enthalpy of formation: -230.3 kcal/mol - -analytic 1.0059e+002 3.4824e-003 -1.5873e+004 -3.3056e+001 -4.7656e+005 + -analytic 1.0059e+2 3.4824e-3 -1.5873e+4 -3.3056e+1 -4.7656e+5 # -Range: 0-300 -2.0000 H2O + 1.0000 Ce+++ = CeO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -26.1503 - -delta_H 228.17 kJ/mol # Calculated enthalpy of reaction CeO2H +2 H2O + Ce+3 = CeO2H + 3 H+ + -llnl_gamma 3 + log_k -26.1503 + -delta_H 228.17 kJ/mol # Calculated enthalpy of reaction CeO2H # Enthalpy of formation: -249.5 kcal/mol - -analytic 3.5650e+002 4.6708e-002 -2.4320e+004 -1.2731e+002 -3.7959e+002 + -analytic 3.565e+2 4.6708e-2 -2.432e+4 -1.2731e+2 -3.7959e+2 # -Range: 0-300 -1.0000 H2O + 1.0000 Ce+++ = CeOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -8.4206 - -delta_H 73.2911 kJ/mol # Calculated enthalpy of reaction CeOH+2 +H2O + Ce+3 = CeOH+2 + H+ + -llnl_gamma 4.5 + log_k -8.4206 + -delta_H 73.2911 kJ/mol # Calculated enthalpy of reaction CeOH+2 # Enthalpy of formation: -218.2 kcal/mol - -analytic 7.5809e+001 1.2863e-002 -6.7244e+003 -2.6473e+001 -1.0495e+002 + -analytic 7.5809e+1 1.2863e-2 -6.7244e+3 -2.6473e+1 -1.0495e+2 # -Range: 0-300 -1.0000 H2O + 1.0000 Ce++++ = CeOH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k +3.2049 - -delta_H 0 # Not possible to calculate enthalpy of reaction CeOH+3 +H2O + Ce+4 = CeOH+3 + H+ + -llnl_gamma 5 + log_k 3.2049 + -delta_H 0 # Not possible to calculate enthalpy of reaction CeOH+3 # Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 Ce+++ = CePO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k -0.9718 - -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4 + +HPO4-2 + Ce+3 = CePO4 + H+ + -llnl_gamma 3 + log_k -0.9718 + -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Ce+++ = CeSO4+ - -llnl_gamma 4.0 - log_k -3.687 - -delta_H 19.2464 kJ/mol # Calculated enthalpy of reaction CeSO4+ + +SO4-2 + Ce+3 = CeSO4+ + -llnl_gamma 4 + log_k -3.687 + -delta_H 19.2464 kJ/mol # Calculated enthalpy of reaction CeSO4+ # Enthalpy of formation: -380.2 kcal/mol - -analytic 3.0156e+002 8.5149e-002 -1.1025e+004 -1.1866e+002 -1.7213e+002 + -analytic 3.0156e+2 8.5149e-2 -1.1025e+4 -1.1866e+2 -1.7213e+2 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Co++ = Co(Acetate)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -7.1468 - -delta_H -22.4262 kJ/mol # Calculated enthalpy of reaction Co(Acetate)2 +2 HAcetate + Co+2 = Co(Acetate)2 + 2 H+ + -llnl_gamma 3 + log_k -7.1468 + -delta_H -22.4262 kJ/mol # Calculated enthalpy of reaction Co(Acetate)2 # Enthalpy of formation: -251.46 kcal/mol - -analytic -2.0661e+001 2.9014e-003 -2.2146e+003 5.1702e+000 6.4968e+005 + -analytic -2.0661e+1 2.9014e-3 -2.2146e+3 5.1702e+0 6.4968e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Co++ = Co(Acetate)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -11.281 - -delta_H -48.2415 kJ/mol # Calculated enthalpy of reaction Co(Acetate)3- +3 HAcetate + Co+2 = Co(Acetate)3- + 3 H+ + -llnl_gamma 4 + log_k -11.281 + -delta_H -48.2415 kJ/mol # Calculated enthalpy of reaction Co(Acetate)3- # Enthalpy of formation: -373.73 kcal/mol - -analytic 6.3384e+001 -4.0669e-003 -1.4715e+004 -1.9518e+001 2.1524e+006 + -analytic 6.3384e+1 -4.0669e-3 -1.4715e+4 -1.9518e+1 2.1524e+6 # -Range: 0-300 -2.0000 HS- + 1.0000 Co++ = Co(HS)2 - -llnl_gamma 3.0 - log_k +9.0306 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co(HS)2 +2 HS- + Co+2 = Co(HS)2 + -llnl_gamma 3 + log_k 9.0306 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(HS)2 # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Co++ = Co(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -18.8 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2 + +2 H2O + Co+2 = Co(OH)2 + 2 H+ + -llnl_gamma 3 + log_k -18.8 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2 # Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 Co++ = Co(OH)4-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -45.7803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)4-2 + +4 H2O + Co+2 = Co(OH)4-2 + 4 H+ + -llnl_gamma 4 + log_k -45.7803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)4-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 2.0000 Co++ = Co2OH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -11.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co2OH+3 + +H2O + 2 Co+2 = Co2OH+3 + H+ + -llnl_gamma 5 + log_k -11.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co2OH+3 # Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 4.0000 Co++ = Co4(OH)4++++ +4.0000 H+ - -llnl_gamma 5.5 - log_k -30.3803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co4(OH)4+4 + +4 H2O + 4 Co+2 = Co4(OH)4+4 + 4 H+ + -llnl_gamma 5.5 + log_k -30.3803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co4(OH)4+4 # Enthalpy of formation: -0 kcal/mol - -2.0000 Br- + 1.0000 Co++ = CoBr2 - -llnl_gamma 3.0 - log_k -0.0358 - -delta_H -0.56568 kJ/mol # Calculated enthalpy of reaction CoBr2 + +2 Br- + Co+2 = CoBr2 + -llnl_gamma 3 + log_k -0.0358 + -delta_H -0.56568 kJ/mol # Calculated enthalpy of reaction CoBr2 # Enthalpy of formation: -301.73 kJ/mol - -analytic 5.8731e+000 8.0908e-004 -1.8986e+002 -2.2295e+000 -3.2261e+000 + -analytic 5.8731e+0 8.0908e-4 -1.8986e+2 -2.2295e+0 -3.2261e+0 # -Range: 0-200 -1.0000 Co++ + 1.0000 HAcetate = CoAcetate+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.2985 - -delta_H -8.70272 kJ/mol # Calculated enthalpy of reaction CoAcetate+ +Co+2 + HAcetate = CoAcetate+ + H+ + -llnl_gamma 4 + log_k -3.2985 + -delta_H -8.70272 kJ/mol # Calculated enthalpy of reaction CoAcetate+ # Enthalpy of formation: -132.08 kcal/mol - -analytic -5.4858e+000 1.9147e-003 -1.1292e+003 9.0555e-001 2.8223e+005 + -analytic -5.4858e+0 1.9147e-3 -1.1292e+3 9.0555e-1 2.8223e+5 # -Range: 0-300 -1.0000 Co++ + 1.0000 Cl- = CoCl+ - -llnl_gamma 4.0 - log_k +0.1547 - -delta_H 1.71962 kJ/mol # Calculated enthalpy of reaction CoCl+ +Co+2 + Cl- = CoCl+ + -llnl_gamma 4 + log_k 0.1547 + -delta_H 1.71962 kJ/mol # Calculated enthalpy of reaction CoCl+ # Enthalpy of formation: -53.422 kcal/mol - -analytic 1.5234e+002 5.6958e-002 -3.3258e+003 -6.3849e+001 -5.1942e+001 + -analytic 1.5234e+2 5.6958e-2 -3.3258e+3 -6.3849e+1 -5.1942e+1 # -Range: 0-300 -1.0000 HS- + 1.0000 Co++ = CoHS+ - -llnl_gamma 4.0 - log_k +5.9813 - -delta_H 0 # Not possible to calculate enthalpy of reaction CoHS+ +HS- + Co+2 = CoHS+ + -llnl_gamma 4 + log_k 5.9813 + -delta_H 0 # Not possible to calculate enthalpy of reaction CoHS+ # Enthalpy of formation: -0 kcal/mol - -2.0000 I- + 1.0000 Co++ = CoI2 - -llnl_gamma 3.0 - log_k -0.0944 - -delta_H 3.1774 kJ/mol # Calculated enthalpy of reaction CoI2 + +2 I- + Co+2 = CoI2 + -llnl_gamma 3 + log_k -0.0944 + -delta_H 3.1774 kJ/mol # Calculated enthalpy of reaction CoI2 # Enthalpy of formation: -168.785 kJ/mol - -analytic 3.6029e+001 1.0128e-002 -1.1219e+003 -1.4301e+001 -1.9064e+001 + -analytic 3.6029e+1 1.0128e-2 -1.1219e+3 -1.4301e+1 -1.9064e+1 # -Range: 0-200 -1.0000 NO3- + 1.0000 Co++ = CoNO3+ - -llnl_gamma 4.0 - log_k +0.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction CoNO3+ +NO3- + Co+2 = CoNO3+ + -llnl_gamma 4 + log_k 0.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction CoNO3+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Co++ + S2O3-- = CoS2O3 - -llnl_gamma 3.0 - log_k 0.8063 - -delta_H 0 # Not possible to calculate enthalpy of reaction CoS2O3 + +Co+2 + S2O3-2 = CoS2O3 + -llnl_gamma 3 + log_k 0.8063 + -delta_H 0 # Not possible to calculate enthalpy of reaction CoS2O3 # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Co++ = CoSO4 - -llnl_gamma 3.0 - log_k +0.0436 - -delta_H 0.3842 kJ/mol # Calculated enthalpy of reaction CoSO4 + +SO4-2 + Co+2 = CoSO4 + -llnl_gamma 3 + log_k 0.0436 + -delta_H 0.3842 kJ/mol # Calculated enthalpy of reaction CoSO4 # Enthalpy of formation: -967.375 kJ/mol - -analytic 2.4606e+000 1.0086e-003 -6.1450e+001 -1.0148e+000 -1.0444e+000 + -analytic 2.4606e+0 1.0086e-3 -6.145e+1 -1.0148e+0 -1.0444e+0 # -Range: 0-200 -1.0000 SeO4-- + 1.0000 Co++ = CoSeO4 - -llnl_gamma 3.0 - log_k +2.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO4 +SeO4-2 + Co+2 = CoSeO4 + -llnl_gamma 3 + log_k 2.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO4 # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Cr+++ = Cr(OH)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -9.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)2+ + +2 H2O + Cr+3 = Cr(OH)2+ + 2 H+ + -llnl_gamma 4 + log_k -9.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)2+ # Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Cr+++ = Cr(OH)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -18 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)3 + +3 H2O + Cr+3 = Cr(OH)3 + 3 H+ + -llnl_gamma 3 + log_k -18 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)3 # Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 Cr+++ = Cr(OH)4- +4.0000 H+ - -llnl_gamma 4.0 - log_k -27.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)4- + +4 H2O + Cr+3 = Cr(OH)4- + 4 H+ + -llnl_gamma 4 + log_k -27.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)4- # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 2.0000 Cr+++ = Cr2(OH)2++++ +2.0000 H+ - -llnl_gamma 5.5 - log_k -5.06 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cr2(OH)2+4 + +2 H2O + 2 Cr+3 = Cr2(OH)2+4 + 2 H+ + -llnl_gamma 5.5 + log_k -5.06 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr2(OH)2+4 # Enthalpy of formation: -0 kcal/mol - -2.0000 H+ + 2.0000 CrO4-- = Cr2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +14.5192 - -delta_H -13.8783 kJ/mol # Calculated enthalpy of reaction Cr2O7-2 + +2 H+ + 2 CrO4-2 = Cr2O7-2 + H2O + -llnl_gamma 4 + log_k 14.5192 + -delta_H -13.8783 kJ/mol # Calculated enthalpy of reaction Cr2O7-2 # Enthalpy of formation: -356.2 kcal/mol - -analytic 1.3749e+002 6.5773e-002 -7.9472e+002 -5.6525e+001 -1.2441e+001 + -analytic 1.3749e+2 6.5773e-2 -7.9472e+2 -5.6525e+1 -1.2441e+1 # -Range: 0-300 -4.0000 H2O + 3.0000 Cr+++ = Cr3(OH)4+5 +4.0000 H+ - -llnl_gamma 6.0 - log_k -8.15 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cr3(OH)4+5 +4 H2O + 3 Cr+3 = Cr3(OH)4+5 + 4 H+ + -llnl_gamma 6 + log_k -8.15 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr3(OH)4+5 # Enthalpy of formation: -0 kcal/mol - -1.0000 Cr+++ + 1.0000 Br- = CrBr++ - -llnl_gamma 4.5 - log_k -2.7813 - -delta_H 33.564 kJ/mol # Calculated enthalpy of reaction CrBr+2 + +Cr+3 + Br- = CrBr+2 + -llnl_gamma 4.5 + log_k -2.7813 + -delta_H 33.564 kJ/mol # Calculated enthalpy of reaction CrBr+2 # Enthalpy of formation: -78.018 kcal/mol - -analytic 9.4384e+001 3.4704e-002 -3.6750e+003 -3.8461e+001 -5.7373e+001 + -analytic 9.4384e+1 3.4704e-2 -3.675e+3 -3.8461e+1 -5.7373e+1 # -Range: 0-300 -1.0000 Cr+++ + 1.0000 Cl- = CrCl++ - -llnl_gamma 4.5 - log_k -0.149 - -delta_H 0 # Not possible to calculate enthalpy of reaction CrCl+2 +Cr+3 + Cl- = CrCl+2 + -llnl_gamma 4.5 + log_k -0.149 + -delta_H 0 # Not possible to calculate enthalpy of reaction CrCl+2 # Enthalpy of formation: -0 kcal/mol - -2.0000 Cl- + 1.0000 Cr+++ = CrCl2+ - -llnl_gamma 4.0 - log_k +0.1596 - -delta_H 41.2919 kJ/mol # Calculated enthalpy of reaction CrCl2+ + +2 Cl- + Cr+3 = CrCl2+ + -llnl_gamma 4 + log_k 0.1596 + -delta_H 41.2919 kJ/mol # Calculated enthalpy of reaction CrCl2+ # Enthalpy of formation: -126.997 kcal/mol - -analytic 2.0114e+002 7.3878e-002 -6.2218e+003 -8.1677e+001 -9.7144e+001 + -analytic 2.0114e+2 7.3878e-2 -6.2218e+3 -8.1677e+1 -9.7144e+1 # -Range: 0-300 -1.0000 Cl- + 2.000 H+ + 1.0000 CrO4-- = CrO3Cl- + 1.0000 H2O - -llnl_gamma 4.0 - log_k 7.5270 - -delta_H 0 # Not possible to calculate enthalpy of reaction CrO3Cl- +Cl- + 2 H+ + CrO4-2 = CrO3Cl- + H2O + -llnl_gamma 4 + log_k 7.527 + -delta_H 0 # Not possible to calculate enthalpy of reaction CrO3Cl- # Enthalpy of formation: -0 kcal/mol - -analytic 2.7423e+002 1.0013e-001 -6.0072e+003 -1.1168e+002 -9.3817e+001 + -analytic 2.7423e+2 1.0013e-1 -6.0072e+3 -1.1168e+2 -9.3817e+1 # -Range: 0-300 -1.0000 H2O + 1.0000 Cr+++ = CrOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -4 - -delta_H 0 # Not possible to calculate enthalpy of reaction CrOH+2 +H2O + Cr+3 = CrOH+2 + H+ + -llnl_gamma 4.5 + log_k -4 + -delta_H 0 # Not possible to calculate enthalpy of reaction CrOH+2 # Enthalpy of formation: -0 kcal/mol - -2.0000 HAcetate + 1.0000 Cs+ = Cs(Acetate)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -9.771 - -delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Cs(Acetate)2- + +2 HAcetate + Cs+ = Cs(Acetate)2- + 2 H+ + -llnl_gamma 4 + log_k -9.771 + -delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Cs(Acetate)2- # Enthalpy of formation: -293.57 kcal/mol - -analytic -1.6956e+002 -4.0378e-002 4.5773e+003 6.3241e+001 7.1475e+001 + -analytic -1.6956e+2 -4.0378e-2 4.5773e+3 6.3241e+1 7.1475e+1 # -Range: 0-300 -1.0000 Cs+ + 1.0000 Br- = CsBr - -llnl_gamma 3.0 - log_k -0.2712 - -delta_H 10.9621 kJ/mol # Calculated enthalpy of reaction CsBr +Cs+ + Br- = CsBr + -llnl_gamma 3 + log_k -0.2712 + -delta_H 10.9621 kJ/mol # Calculated enthalpy of reaction CsBr # Enthalpy of formation: -88.09 kcal/mol - -analytic 1.2064e+002 3.2000e-002 -3.8770e+003 -4.7458e+001 -6.0533e+001 + -analytic 1.2064e+2 3.2e-2 -3.877e+3 -4.7458e+1 -6.0533e+1 # -Range: 0-300 -1.0000 Cs+ + 1.0000 HAcetate = CsAcetate +1.0000 H+ - -llnl_gamma 3.0 - log_k -4.7352 - -delta_H 6.0668 kJ/mol # Calculated enthalpy of reaction CsAcetate +Cs+ + HAcetate = CsAcetate + H+ + -llnl_gamma 3 + log_k -4.7352 + -delta_H 6.0668 kJ/mol # Calculated enthalpy of reaction CsAcetate # Enthalpy of formation: -176.32 kcal/mol - -analytic 2.4280e+001 -2.8642e-003 -3.1339e+003 -8.1616e+000 2.2684e+005 + -analytic 2.428e+1 -2.8642e-3 -3.1339e+3 -8.1616e+0 2.2684e+5 # -Range: 0-300 -1.0000 Cs+ + 1.0000 Cl- = CsCl - -llnl_gamma 3.0 - log_k -0.1385 - -delta_H 2.73215 kJ/mol # Calculated enthalpy of reaction CsCl +Cs+ + Cl- = CsCl + -llnl_gamma 3 + log_k -0.1385 + -delta_H 2.73215 kJ/mol # Calculated enthalpy of reaction CsCl # Enthalpy of formation: -100.95 kcal/mol - -analytic 1.2472e+002 3.3730e-002 -3.9130e+003 -4.9212e+001 -6.1096e+001 + -analytic 1.2472e+2 3.373e-2 -3.913e+3 -4.9212e+1 -6.1096e+1 # -Range: 0-300 -1.0000 I- + 1.0000 Cs+ = CsI - -llnl_gamma 3.0 - log_k +0.2639 - -delta_H -6.56888 kJ/mol # Calculated enthalpy of reaction CsI +I- + Cs+ = CsI + -llnl_gamma 3 + log_k 0.2639 + -delta_H -6.56888 kJ/mol # Calculated enthalpy of reaction CsI # Enthalpy of formation: -76.84 kcal/mol - -analytic 1.1555e+002 3.1419e-002 -3.3496e+003 -4.5828e+001 -5.2302e+001 + -analytic 1.1555e+2 3.1419e-2 -3.3496e+3 -4.5828e+1 -5.2302e+1 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Cu++ = Cu(Acetate)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -5.8824 - -delta_H -25.899 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)2 +2 HAcetate + Cu+2 = Cu(Acetate)2 + 2 H+ + -llnl_gamma 3 + log_k -5.8824 + -delta_H -25.899 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)2 # Enthalpy of formation: -222.69 kcal/mol - -analytic -2.6689e+001 1.8048e-003 -1.8244e+003 7.7008e+000 6.5408e+005 + -analytic -2.6689e+1 1.8048e-3 -1.8244e+3 7.7008e+0 6.5408e+5 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Cu+ = Cu(Acetate)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -9.2139 - -delta_H -19.5476 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)2- +2 HAcetate + Cu+ = Cu(Acetate)2- + 2 H+ + -llnl_gamma 4 + log_k -9.2139 + -delta_H -19.5476 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)2- # Enthalpy of formation: -219.74 kcal/mol - -analytic -3.2712e+002 -5.9087e-002 1.1386e+004 1.2017e+002 1.7777e+002 + -analytic -3.2712e+2 -5.9087e-2 1.1386e+4 1.2017e+2 1.7777e+2 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Cu++ = Cu(Acetate)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -9.3788 - -delta_H -53.2205 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)3- +3 HAcetate + Cu+2 = Cu(Acetate)3- + 3 H+ + -llnl_gamma 4 + log_k -9.3788 + -delta_H -53.2205 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)3- # Enthalpy of formation: -345.32 kcal/mol - -analytic 3.9475e+001 -6.2867e-003 -1.3233e+004 -1.0643e+001 2.1121e+006 + -analytic 3.9475e+1 -6.2867e-3 -1.3233e+4 -1.0643e+1 2.1121e+6 # -Range: 0-300 -2.0000 HCO3- + 1.0000 Cu++ = Cu(CO3)2-- +2.0000 H+ - -llnl_gamma 4.0 - log_k -10.4757 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cu(CO3)2-2 +2 HCO3- + Cu+2 = Cu(CO3)2-2 + 2 H+ + -llnl_gamma 4 + log_k -10.4757 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cu(CO3)2-2 # Enthalpy of formation: -0 kcal/mol - -2.0000 NH3 + 1.0000 Cu++ = Cu(NH3)2++ - -llnl_gamma 4.5 - log_k +7.4512 - -delta_H -45.1269 kJ/mol # Calculated enthalpy of reaction Cu(NH3)2+2 + +2 NH3 + Cu+2 = Cu(NH3)2+2 + -llnl_gamma 4.5 + log_k 7.4512 + -delta_H -45.1269 kJ/mol # Calculated enthalpy of reaction Cu(NH3)2+2 # Enthalpy of formation: -142.112 kJ/mol - -analytic 1.1526e+002 4.8192e-003 -2.5139e+003 -4.0733e+001 -3.9261e+001 + -analytic 1.1526e+2 4.8192e-3 -2.5139e+3 -4.0733e+1 -3.9261e+1 # -Range: 0-300 -3.0000 NH3 + 1.0000 Cu++ = Cu(NH3)3++ - -llnl_gamma 4.5 - log_k +10.2719 - -delta_H -67.2779 kJ/mol # Calculated enthalpy of reaction Cu(NH3)3+2 +3 NH3 + Cu+2 = Cu(NH3)3+2 + -llnl_gamma 4.5 + log_k 10.2719 + -delta_H -67.2779 kJ/mol # Calculated enthalpy of reaction Cu(NH3)3+2 # Enthalpy of formation: -245.6 kJ/mol - -analytic 1.3945e+002 -3.8236e-004 -2.8137e+003 -4.8336e+001 -4.3946e+001 + -analytic 1.3945e+2 -3.8236e-4 -2.8137e+3 -4.8336e+1 -4.3946e+1 # -Range: 0-300 -2.0000 NO2- + 1.0000 Cu++ = Cu(NO2)2 - -llnl_gamma 3.0 - log_k +3.0300 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cu(NO2)2 +2 NO2- + Cu+2 = Cu(NO2)2 + -llnl_gamma 3 + log_k 3.03 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cu(NO2)2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Cu+ + 1.0000 HAcetate = CuAcetate +1.0000 H+ - -llnl_gamma 3.0 - log_k -4.4274 - -delta_H -4.19237 kJ/mol # Calculated enthalpy of reaction CuAcetate + +Cu+ + HAcetate = CuAcetate + H+ + -llnl_gamma 3 + log_k -4.4274 + -delta_H -4.19237 kJ/mol # Calculated enthalpy of reaction CuAcetate # Enthalpy of formation: -99.97 kcal/mol - -analytic 6.3784e+000 -4.5464e-004 -1.9995e+003 -2.8359e+000 2.7224e+005 + -analytic 6.3784e+0 -4.5464e-4 -1.9995e+3 -2.8359e+0 2.7224e+5 # -Range: 0-300 -1.0000 Cu++ + 1.0000 HAcetate = CuAcetate+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.5252 - -delta_H -11.3805 kJ/mol # Calculated enthalpy of reaction CuAcetate+ +Cu+2 + HAcetate = CuAcetate+ + H+ + -llnl_gamma 4 + log_k -2.5252 + -delta_H -11.3805 kJ/mol # Calculated enthalpy of reaction CuAcetate+ # Enthalpy of formation: -103.12 kcal/mol - -analytic -1.4930e+001 5.1278e-004 -3.4874e+002 4.3605e+000 2.3504e+005 + -analytic -1.493e+1 5.1278e-4 -3.4874e+2 4.3605e+0 2.3504e+5 # -Range: 0-300 -2.0000 H2O + 1.0000 HCO3- + 1.0000 Cu++ = CuCO3(OH)2-- +3.0000 H+ - -llnl_gamma 4.0 - log_k -23.444 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3(OH)2-2 +2 H2O + HCO3- + Cu+2 = CuCO3(OH)2-2 + 3 H+ + -llnl_gamma 4 + log_k -23.444 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3(OH)2-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 HCO3- + 1.0000 Cu++ = CuCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -3.3735 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3 + +HCO3- + Cu+2 = CuCO3 + H+ + -llnl_gamma 3 + log_k -3.3735 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3 # Enthalpy of formation: -0 kcal/mol - -1.0000 Cu++ + 1.0000 Cl- = CuCl+ - -llnl_gamma 4.0 - log_k +0.4370 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl+ + +Cu+2 + Cl- = CuCl+ + -llnl_gamma 4 + log_k 0.437 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl+ # Enthalpy of formation: -0 kcal/mol - -2.0000 Cl- + 1.0000 Cu++ = CuCl2 - -llnl_gamma 3.0 - log_k +0.1585 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2 + +2 Cl- + Cu+2 = CuCl2 + -llnl_gamma 3 + log_k 0.1585 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2 # Enthalpy of formation: -0 kcal/mol - -2.0000 Cl- + 1.0000 Cu+ = CuCl2- - -llnl_gamma 4.0 - log_k +4.8212 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2- + +2 Cl- + Cu+ = CuCl2- + -llnl_gamma 4 + log_k 4.8212 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2- # Enthalpy of formation: -0 kcal/mol - -3.0000 Cl- + 1.0000 Cu+ = CuCl3-- - -llnl_gamma 4.0 - log_k +5.6289 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl3-2 + +3 Cl- + Cu+ = CuCl3-2 + -llnl_gamma 4 + log_k 5.6289 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl3-2 # Enthalpy of formation: -0 kcal/mol - -4.0000 Cl- + 1.0000 Cu++ = CuCl4-- - -llnl_gamma 4.0 - log_k -4.5681 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl4-2 + +4 Cl- + Cu+2 = CuCl4-2 + -llnl_gamma 4 + log_k -4.5681 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl4-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 F- + 1.0000 Cu++ = CuF+ - -llnl_gamma 4.0 - log_k +1.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuF+ + +F- + Cu+2 = CuF+ + -llnl_gamma 4 + log_k 1.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuF+ # Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Cu++ = CuH2PO4+ - -llnl_gamma 4.0 - log_k +8.9654 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuH2PO4+ + +HPO4-2 + H+ + Cu+2 = CuH2PO4+ + -llnl_gamma 4 + log_k 8.9654 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuH2PO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 Cu++ = CuHPO4 - -llnl_gamma 3.0 - log_k +4.0600 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuHPO4 + +HPO4-2 + Cu+2 = CuHPO4 + -llnl_gamma 3 + log_k 4.06 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuHPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 NH3 + 1.0000 Cu++ = CuNH3++ - -llnl_gamma 4.5 - log_k +4.0400 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuNH3+2 + +NH3 + Cu+2 = CuNH3+2 + -llnl_gamma 4.5 + log_k 4.04 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuNH3+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 NO2- + 1.0000 Cu++ = CuNO2+ - -llnl_gamma 4.0 - log_k +2.0200 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuNO2+ + +NO2- + Cu+2 = CuNO2+ + -llnl_gamma 4 + log_k 2.02 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuNO2+ # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Cu++ = CuO2-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -39.4497 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuO2-2 + +2 H2O + Cu+2 = CuO2-2 + 4 H+ + -llnl_gamma 4 + log_k -39.4497 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuO2-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Cu++ = CuOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -7.2875 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuOH+ + +H2O + Cu+2 = CuOH+ + H+ + -llnl_gamma 4 + log_k -7.2875 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuOH+ # Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 Cu++ = CuPO4- +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.4718 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuPO4- + +HPO4-2 + Cu+2 = CuPO4- + H+ + -llnl_gamma 4 + log_k -2.4718 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuPO4- # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Cu++ = CuSO4 - -llnl_gamma 0.0 - log_k +2.3600 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuSO4 + +SO4-2 + Cu+2 = CuSO4 + -llnl_gamma 0 + log_k 2.36 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuSO4 # Enthalpy of formation: -0 kcal/mol - -2.0000 HAcetate + 1.0000 Dy+++ = Dy(Acetate)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.9625 - -delta_H -29.3298 kJ/mol # Calculated enthalpy of reaction Dy(Acetate)2+ + +2 HAcetate + Dy+3 = Dy(Acetate)2+ + 2 H+ + -llnl_gamma 4 + log_k -4.9625 + -delta_H -29.3298 kJ/mol # Calculated enthalpy of reaction Dy(Acetate)2+ # Enthalpy of formation: -405.71 kcal/mol - -analytic -2.7249e+001 2.7507e-003 -1.7500e+003 7.9356e+000 6.8668e+005 + -analytic -2.7249e+1 2.7507e-3 -1.75e+3 7.9356e+0 6.8668e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Dy+++ = Dy(Acetate)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.3489 - -delta_H -49.4549 kJ/mol # Calculated enthalpy of reaction Dy(Acetate)3 +3 HAcetate + Dy+3 = Dy(Acetate)3 + 3 H+ + -llnl_gamma 3 + log_k -8.3489 + -delta_H -49.4549 kJ/mol # Calculated enthalpy of reaction Dy(Acetate)3 # Enthalpy of formation: -526.62 kcal/mol - -analytic -2.4199e+001 6.2065e-003 -2.8937e+003 5.0176e+000 1.0069e+006 + -analytic -2.4199e+1 6.2065e-3 -2.8937e+3 5.0176e+0 1.0069e+6 # -Range: 0-300 -2.0000 HCO3- + 1.0000 Dy+++ = Dy(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.4576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(CO3)2- +2 HCO3- + Dy+3 = Dy(CO3)2- + 2 H+ + -llnl_gamma 4 + log_k -7.4576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(CO3)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Dy+++ = Dy(HPO4)2- - -llnl_gamma 4.0 - log_k +9.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(HPO4)2- + +2 HPO4-2 + Dy+3 = Dy(HPO4)2- + -llnl_gamma 4 + log_k 9.8 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(HPO4)2- # Enthalpy of formation: -0 kcal/mol - + # Redundant with DyO2- #4.0000 H2O + 1.0000 Dy+++ = Dy(OH)4- +4.0000 H+ -# -llnl_gamma 4.0 +# -llnl_gamma 4.0 # log_k -33.4803 # -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)4- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Dy+++ = Dy(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.4437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(PO4)2-3 + +2 HPO4-2 + Dy+3 = Dy(PO4)2-3 + 2 H+ + -llnl_gamma 4 + log_k -3.4437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(PO4)2-3 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Dy+++ = Dy(SO4)2- - -llnl_gamma 4.0 - log_k +5.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(SO4)2- + +2 SO4-2 + Dy+3 = Dy(SO4)2- + -llnl_gamma 4 + log_k 5 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(SO4)2- # Enthalpy of formation: -0 kcal/mol - -1.0000 Dy+++ + 1.0000 HAcetate = DyAcetate++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.1037 - -delta_H -14.8532 kJ/mol # Calculated enthalpy of reaction DyAcetate+2 + +Dy+3 + HAcetate = DyAcetate+2 + H+ + -llnl_gamma 4.5 + log_k -2.1037 + -delta_H -14.8532 kJ/mol # Calculated enthalpy of reaction DyAcetate+2 # Enthalpy of formation: -286.15 kcal/mol - -analytic -1.3635e+001 1.7329e-003 -9.4636e+002 4.0900e+000 3.6282e+005 + -analytic -1.3635e+1 1.7329e-3 -9.4636e+2 4.09e+0 3.6282e+5 # -Range: 0-300 -1.0000 HCO3- + 1.0000 Dy+++ = DyCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.3324 - -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction DyCO3+ +HCO3- + Dy+3 = DyCO3+ + H+ + -llnl_gamma 4 + log_k -2.3324 + -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction DyCO3+ # Enthalpy of formation: -310.1 kcal/mol - -analytic 2.3742e+002 5.4342e-002 -6.9953e+003 -9.3949e+001 -1.0922e+002 + -analytic 2.3742e+2 5.4342e-2 -6.9953e+3 -9.3949e+1 -1.0922e+2 # -Range: 0-300 -1.0000 Dy+++ + 1.0000 Cl- = DyCl++ - -llnl_gamma 4.5 - log_k +0.2353 - -delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction DyCl+2 +Dy+3 + Cl- = DyCl+2 + -llnl_gamma 4.5 + log_k 0.2353 + -delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction DyCl+2 # Enthalpy of formation: -203.2 kcal/mol - -analytic 6.9134e+001 3.7129e-002 -1.3839e+003 -3.0432e+001 -2.1615e+001 + -analytic 6.9134e+1 3.7129e-2 -1.3839e+3 -3.0432e+1 -2.1615e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Dy+++ = DyCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction DyCl2+ +2 Cl- + Dy+3 = DyCl2+ + -llnl_gamma 4 + log_k -0.0425 + -delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction DyCl2+ # Enthalpy of formation: -242.2 kcal/mol - -analytic 1.8868e+002 7.7901e-002 -4.3528e+003 -7.9735e+001 -6.7978e+001 + -analytic 1.8868e+2 7.7901e-2 -4.3528e+3 -7.9735e+1 -6.7978e+1 # -Range: 0-300 -3.0000 Cl- + 1.0000 Dy+++ = DyCl3 - -llnl_gamma 3.0 - log_k -0.4669 - -delta_H 8.78222 kJ/mol # Calculated enthalpy of reaction DyCl3 +3 Cl- + Dy+3 = DyCl3 + -llnl_gamma 3 + log_k -0.4669 + -delta_H 8.78222 kJ/mol # Calculated enthalpy of reaction DyCl3 # Enthalpy of formation: -284.2 kcal/mol - -analytic 3.6761e+002 1.2471e-001 -9.0651e+003 -1.5147e+002 -1.4156e+002 + -analytic 3.6761e+2 1.2471e-1 -9.0651e+3 -1.5147e+2 -1.4156e+2 # -Range: 0-300 -4.0000 Cl- + 1.0000 Dy+++ = DyCl4- - -llnl_gamma 4.0 - log_k -0.8913 - -delta_H -14.0917 kJ/mol # Calculated enthalpy of reaction DyCl4- +4 Cl- + Dy+3 = DyCl4- + -llnl_gamma 4 + log_k -0.8913 + -delta_H -14.0917 kJ/mol # Calculated enthalpy of reaction DyCl4- # Enthalpy of formation: -329.6 kcal/mol - -analytic 3.9134e+002 1.2288e-001 -9.2351e+003 -1.6078e+002 -1.4422e+002 + -analytic 3.9134e+2 1.2288e-1 -9.2351e+3 -1.6078e+2 -1.4422e+2 # -Range: 0-300 -1.0000 F- + 1.0000 Dy+++ = DyF++ - -llnl_gamma 4.5 - log_k +4.6619 - -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction DyF+2 +F- + Dy+3 = DyF+2 + -llnl_gamma 4.5 + log_k 4.6619 + -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction DyF+2 # Enthalpy of formation: -241.1 kcal/mol - -analytic 9.1120e+001 4.1193e-002 -2.3302e+003 -3.6734e+001 -3.6388e+001 + -analytic 9.112e+1 4.1193e-2 -2.3302e+3 -3.6734e+1 -3.6388e+1 # -Range: 0-300 -2.0000 F- + 1.0000 Dy+++ = DyF2+ - -llnl_gamma 4.0 - log_k +8.1510 - -delta_H 12.552 kJ/mol # Calculated enthalpy of reaction DyF2+ +2 F- + Dy+3 = DyF2+ + -llnl_gamma 4 + log_k 8.151 + -delta_H 12.552 kJ/mol # Calculated enthalpy of reaction DyF2+ # Enthalpy of formation: -323.8 kcal/mol - -analytic 2.1325e+002 8.2483e-002 -4.5864e+003 -8.6587e+001 -7.1629e+001 + -analytic 2.1325e+2 8.2483e-2 -4.5864e+3 -8.6587e+1 -7.1629e+1 # -Range: 0-300 -3.0000 F- + 1.0000 Dy+++ = DyF3 - -llnl_gamma 3.0 - log_k +10.7605 - -delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction DyF3 +3 F- + Dy+3 = DyF3 + -llnl_gamma 3 + log_k 10.7605 + -delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction DyF3 # Enthalpy of formation: -409.8 kcal/mol - -analytic 3.9766e+002 1.3143e-001 -8.5607e+003 -1.6056e+002 -1.3370e+002 + -analytic 3.9766e+2 1.3143e-1 -8.5607e+3 -1.6056e+2 -1.337e+2 # -Range: 0-300 -4.0000 F- + 1.0000 Dy+++ = DyF4- - -llnl_gamma 4.0 - log_k +12.8569 - -delta_H -57.3208 kJ/mol # Calculated enthalpy of reaction DyF4- +4 F- + Dy+3 = DyF4- + -llnl_gamma 4 + log_k 12.8569 + -delta_H -57.3208 kJ/mol # Calculated enthalpy of reaction DyF4- # Enthalpy of formation: -500.8 kcal/mol - -analytic 4.1672e+002 1.2922e-001 -7.4445e+003 -1.6867e+002 -1.1629e+002 + -analytic 4.1672e+2 1.2922e-1 -7.4445e+3 -1.6867e+2 -1.1629e+2 # -Range: 0-300 -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Dy+++ = DyH2PO4++ - -llnl_gamma 4.5 - log_k +9.3751 - -delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction DyH2PO4+2 +HPO4-2 + H+ + Dy+3 = DyH2PO4+2 + -llnl_gamma 4.5 + log_k 9.3751 + -delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction DyH2PO4+2 # Enthalpy of formation: -479.7 kcal/mol - -analytic 9.8183e+001 6.2578e-002 7.1784e+002 -4.4383e+001 1.1172e+001 + -analytic 9.8183e+1 6.2578e-2 7.1784e+2 -4.4383e+1 1.1172e+1 # -Range: 0-300 -1.0000 HCO3- + 1.0000 Dy+++ = DyHCO3++ - -llnl_gamma 4.5 - log_k +1.6991 - -delta_H 7.10443 kJ/mol # Calculated enthalpy of reaction DyHCO3+2 +HCO3- + Dy+3 = DyHCO3+2 + -llnl_gamma 4.5 + log_k 1.6991 + -delta_H 7.10443 kJ/mol # Calculated enthalpy of reaction DyHCO3+2 # Enthalpy of formation: -329.7 kcal/mol - -analytic 2.8465e+001 3.0703e-002 3.9229e+002 -1.5036e+001 6.1127e+000 + -analytic 2.8465e+1 3.0703e-2 3.9229e+2 -1.5036e+1 6.1127e+0 # -Range: 0-300 -1.0000 HPO4-- + 1.0000 Dy+++ = DyHPO4+ - -llnl_gamma 4.0 - log_k +5.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction DyHPO4+ +HPO4-2 + Dy+3 = DyHPO4+ + -llnl_gamma 4 + log_k 5.8 + -delta_H 0 # Not possible to calculate enthalpy of reaction DyHPO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 Dy+++ = DyNO3++ - -llnl_gamma 4.5 - log_k +0.1415 - -delta_H -30.4219 kJ/mol # Calculated enthalpy of reaction DyNO3+2 + +NO3- + Dy+3 = DyNO3+2 + -llnl_gamma 4.5 + log_k 0.1415 + -delta_H -30.4219 kJ/mol # Calculated enthalpy of reaction DyNO3+2 # Enthalpy of formation: -223.2 kcal/mol - -analytic 6.4353e+000 2.4556e-002 2.5866e+003 -8.9975e+000 4.0359e+001 + -analytic 6.4353e+0 2.4556e-2 2.5866e+3 -8.9975e+0 4.0359e+1 # -Range: 0-300 -1.0000 H2O + 1.0000 Dy+++ = DyO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -16.1171 - -delta_H 108.018 kJ/mol # Calculated enthalpy of reaction DyO+ +H2O + Dy+3 = DyO+ + 2 H+ + -llnl_gamma 4 + log_k -16.1171 + -delta_H 108.018 kJ/mol # Calculated enthalpy of reaction DyO+ # Enthalpy of formation: -209 kcal/mol - -analytic 1.9069e+002 3.0358e-002 -1.3796e+004 -6.8532e+001 -2.1532e+002 + -analytic 1.9069e+2 3.0358e-2 -1.3796e+4 -6.8532e+1 -2.1532e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Dy+++ = DyO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -33.4804 - -delta_H 273.776 kJ/mol # Calculated enthalpy of reaction DyO2- +2 H2O + Dy+3 = DyO2- + 4 H+ + -llnl_gamma 4 + log_k -33.4804 + -delta_H 273.776 kJ/mol # Calculated enthalpy of reaction DyO2- # Enthalpy of formation: -237.7 kcal/mol - -analytic 7.7395e+001 4.4204e-004 -1.3570e+004 -2.4546e+001 -4.2320e+005 + -analytic 7.7395e+1 4.4204e-4 -1.357e+4 -2.4546e+1 -4.232e+5 # -Range: 0-300 -2.0000 H2O + 1.0000 Dy+++ = DyO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -24.8309 - -delta_H 217.71 kJ/mol # Calculated enthalpy of reaction DyO2H +2 H2O + Dy+3 = DyO2H + 3 H+ + -llnl_gamma 3 + log_k -24.8309 + -delta_H 217.71 kJ/mol # Calculated enthalpy of reaction DyO2H # Enthalpy of formation: -251.1 kcal/mol - -analytic 3.3576e+002 4.6004e-002 -2.2868e+004 -1.2027e+002 -3.5693e+002 + -analytic 3.3576e+2 4.6004e-2 -2.2868e+4 -1.2027e+2 -3.5693e+2 # -Range: 0-300 -1.0000 H2O + 1.0000 Dy+++ = DyOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.8342 - -delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction DyOH+2 +H2O + Dy+3 = DyOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.8342 + -delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction DyOH+2 # Enthalpy of formation: -216.5 kcal/mol - -analytic 7.0856e+001 1.2473e-002 -6.2419e+003 -2.4841e+001 -9.7420e+001 + -analytic 7.0856e+1 1.2473e-2 -6.2419e+3 -2.4841e+1 -9.742e+1 # -Range: 0-300 -1.0000 HPO4-- + 1.0000 Dy+++ = DyPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k +0.1782 - -delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4 +HPO4-2 + Dy+3 = DyPO4 + H+ + -llnl_gamma 3 + log_k 0.1782 + -delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Dy+++ = DySO4+ - -llnl_gamma 4.0 - log_k +3.6430 - -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction DySO4+ + +SO4-2 + Dy+3 = DySO4+ + -llnl_gamma 4 + log_k 3.643 + -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction DySO4+ # Enthalpy of formation: -379 kcal/mol - -analytic 3.0672e+002 8.6459e-002 -9.0386e+003 -1.2063e+002 -1.4113e+002 + -analytic 3.0672e+2 8.6459e-2 -9.0386e+3 -1.2063e+2 -1.4113e+2 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Er+++ = Er(Acetate)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.9844 - -delta_H -32.8026 kJ/mol # Calculated enthalpy of reaction Er(Acetate)2+ +2 HAcetate + Er+3 = Er(Acetate)2+ + 2 H+ + -llnl_gamma 4 + log_k -4.9844 + -delta_H -32.8026 kJ/mol # Calculated enthalpy of reaction Er(Acetate)2+ # Enthalpy of formation: -408.54 kcal/mol - -analytic -3.1458e+001 1.4715e-003 -1.0556e+003 9.1586e+000 6.1669e+005 + -analytic -3.1458e+1 1.4715e-3 -1.0556e+3 9.1586e+0 6.1669e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Er+++ = Er(Acetate)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.3783 - -delta_H -55.187 kJ/mol # Calculated enthalpy of reaction Er(Acetate)3 +3 HAcetate + Er+3 = Er(Acetate)3 + 3 H+ + -llnl_gamma 3 + log_k -8.3783 + -delta_H -55.187 kJ/mol # Calculated enthalpy of reaction Er(Acetate)3 # Enthalpy of formation: -529.99 kcal/mol - -analytic -2.1575e+001 5.9740e-003 -2.0489e+003 3.3624e+000 8.8933e+005 + -analytic -2.1575e+1 5.974e-3 -2.0489e+3 3.3624e+0 8.8933e+5 # -Range: 0-300 -2.0000 HCO3- + 1.0000 Er+++ = Er(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.2576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er(CO3)2- +2 HCO3- + Er+3 = Er(CO3)2- + 2 H+ + -llnl_gamma 4 + log_k -7.2576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(CO3)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Er+++ = Er(HPO4)2- - -llnl_gamma 4.0 - log_k +10.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er(HPO4)2- + +2 HPO4-2 + Er+3 = Er(HPO4)2- + -llnl_gamma 4 + log_k 10 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(HPO4)2- # Enthalpy of formation: -0 kcal/mol - + # Redundant with ErO2- #4.0000 H2O + 1.0000 Er+++ = Er(OH)4- +4.0000 H+ -# -llnl_gamma 4.0 +# -llnl_gamma 4.0 # log_k -32.5803 # -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)4- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Er+++ = Er(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.2437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er(PO4)2-3 + +2 HPO4-2 + Er+3 = Er(PO4)2-3 + 2 H+ + -llnl_gamma 4 + log_k -3.2437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(PO4)2-3 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Er+++ = Er(SO4)2- - -llnl_gamma 4.0 - log_k +5.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er(SO4)2- + +2 SO4-2 + Er+3 = Er(SO4)2- + -llnl_gamma 4 + log_k 5 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(SO4)2- # Enthalpy of formation: -0 kcal/mol - -1.0000 Er+++ + 1.0000 HAcetate = ErAcetate++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.1184 - -delta_H -16.4013 kJ/mol # Calculated enthalpy of reaction ErAcetate+2 + +Er+3 + HAcetate = ErAcetate+2 + H+ + -llnl_gamma 4.5 + log_k -2.1184 + -delta_H -16.4013 kJ/mol # Calculated enthalpy of reaction ErAcetate+2 # Enthalpy of formation: -288.52 kcal/mol - -analytic -1.2519e+001 1.5558e-003 -8.5344e+002 3.5918e+000 3.4888e+005 + -analytic -1.2519e+1 1.5558e-3 -8.5344e+2 3.5918e+0 3.4888e+5 # -Range: 0-300 -1.0000 HCO3- + 1.0000 Er+++ = ErCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.1858 - -delta_H 87.0188 kJ/mol # Calculated enthalpy of reaction ErCO3+ +HCO3- + Er+3 = ErCO3+ + H+ + -llnl_gamma 4 + log_k -2.1858 + -delta_H 87.0188 kJ/mol # Calculated enthalpy of reaction ErCO3+ # Enthalpy of formation: -312.6 kcal/mol - -analytic 2.3838e+002 5.4549e-002 -6.9433e+003 -9.4373e+001 -1.0841e+002 + -analytic 2.3838e+2 5.4549e-2 -6.9433e+3 -9.4373e+1 -1.0841e+2 # -Range: 0-300 -1.0000 Er+++ + 1.0000 Cl- = ErCl++ - -llnl_gamma 4.5 - log_k +0.3086 - -delta_H 12.6901 kJ/mol # Calculated enthalpy of reaction ErCl+2 +Er+3 + Cl- = ErCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 12.6901 kJ/mol # Calculated enthalpy of reaction ErCl+2 # Enthalpy of formation: -205.4 kcal/mol - -analytic 7.4113e+001 3.7462e-002 -1.5300e+003 -3.2257e+001 -2.3896e+001 + -analytic 7.4113e+1 3.7462e-2 -1.53e+3 -3.2257e+1 -2.3896e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Er+++ = ErCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 15.3385 kJ/mol # Calculated enthalpy of reaction ErCl2+ +2 Cl- + Er+3 = ErCl2+ + -llnl_gamma 4 + log_k -0.0425 + -delta_H 15.3385 kJ/mol # Calculated enthalpy of reaction ErCl2+ # Enthalpy of formation: -244.7 kcal/mol - -analytic 2.0259e+002 7.8907e-002 -4.8271e+003 -8.4835e+001 -7.5382e+001 + -analytic 2.0259e+2 7.8907e-2 -4.8271e+3 -8.4835e+1 -7.5382e+1 # -Range: 0-300 -3.0000 Cl- + 1.0000 Er+++ = ErCl3 - -llnl_gamma 3.0 - log_k -0.4669 - -delta_H 5.01662 kJ/mol # Calculated enthalpy of reaction ErCl3 +3 Cl- + Er+3 = ErCl3 + -llnl_gamma 3 + log_k -0.4669 + -delta_H 5.01662 kJ/mol # Calculated enthalpy of reaction ErCl3 # Enthalpy of formation: -287.1 kcal/mol - -analytic 3.9721e+002 1.2757e-001 -1.0045e+004 -1.6244e+002 -1.5686e+002 + -analytic 3.9721e+2 1.2757e-1 -1.0045e+4 -1.6244e+2 -1.5686e+2 # -Range: 0-300 -4.0000 Cl- + 1.0000 Er+++ = ErCl4- - -llnl_gamma 4.0 - log_k -0.8913 - -delta_H -20.7861 kJ/mol # Calculated enthalpy of reaction ErCl4- +4 Cl- + Er+3 = ErCl4- + -llnl_gamma 4 + log_k -0.8913 + -delta_H -20.7861 kJ/mol # Calculated enthalpy of reaction ErCl4- # Enthalpy of formation: -333.2 kcal/mol - -analytic 4.3471e+002 1.2627e-001 -1.0669e+004 -1.7677e+002 -1.6660e+002 + -analytic 4.3471e+2 1.2627e-1 -1.0669e+4 -1.7677e+2 -1.666e+2 # -Range: 0-300 -1.0000 F- + 1.0000 Er+++ = ErF++ - -llnl_gamma 4.5 - log_k +4.7352 - -delta_H 24.058 kJ/mol # Calculated enthalpy of reaction ErF+2 +F- + Er+3 = ErF+2 + -llnl_gamma 4.5 + log_k 4.7352 + -delta_H 24.058 kJ/mol # Calculated enthalpy of reaction ErF+2 # Enthalpy of formation: -242.9 kcal/mol - -analytic 9.7079e+001 4.1707e-002 -2.6028e+003 -3.8805e+001 -4.0643e+001 + -analytic 9.7079e+1 4.1707e-2 -2.6028e+3 -3.8805e+1 -4.0643e+1 # -Range: 0-300 -2.0000 F- + 1.0000 Er+++ = ErF2+ - -llnl_gamma 4.0 - log_k +8.2976 - -delta_H 12.9704 kJ/mol # Calculated enthalpy of reaction ErF2+ +2 F- + Er+3 = ErF2+ + -llnl_gamma 4 + log_k 8.2976 + -delta_H 12.9704 kJ/mol # Calculated enthalpy of reaction ErF2+ # Enthalpy of formation: -325.7 kcal/mol - -analytic 2.2892e+002 8.3842e-002 -5.2174e+003 -9.2172e+001 -8.1481e+001 + -analytic 2.2892e+2 8.3842e-2 -5.2174e+3 -9.2172e+1 -8.1481e+1 # -Range: 0-300 -3.0000 F- + 1.0000 Er+++ = ErF3 - -llnl_gamma 3.0 - log_k +10.9071 - -delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction ErF3 +3 F- + Er+3 = ErF3 + -llnl_gamma 3 + log_k 10.9071 + -delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction ErF3 # Enthalpy of formation: -411.9 kcal/mol - -analytic 4.2782e+002 1.3425e-001 -9.7064e+003 -1.7148e+002 -1.5158e+002 + -analytic 4.2782e+2 1.3425e-1 -9.7064e+3 -1.7148e+2 -1.5158e+2 # -Range: 0-300 -4.0000 F- + 1.0000 Er+++ = ErF4- - -llnl_gamma 4.0 - log_k +13.0768 - -delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction ErF4- +4 F- + Er+3 = ErF4- + -llnl_gamma 4 + log_k 13.0768 + -delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction ErF4- # Enthalpy of formation: -503.5 kcal/mol - -analytic 4.6524e+002 1.3372e-001 -9.1895e+003 -1.8636e+002 -1.4353e+002 + -analytic 4.6524e+2 1.3372e-1 -9.1895e+3 -1.8636e+2 -1.4353e+2 # -Range: 0-300 -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Er+++ = ErH2PO4++ - -llnl_gamma 4.5 - log_k +9.4484 - -delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction ErH2PO4+2 +HPO4-2 + H+ + Er+3 = ErH2PO4+2 + -llnl_gamma 4.5 + log_k 9.4484 + -delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction ErH2PO4+2 # Enthalpy of formation: -482.2 kcal/mol - -analytic 1.0254e+002 6.2786e-002 6.3590e+002 -4.6029e+001 9.8920e+000 + -analytic 1.0254e+2 6.2786e-2 6.359e+2 -4.6029e+1 9.892e+0 # -Range: 0-300 -1.0000 HCO3- + 1.0000 Er+++ = ErHCO3++ - -llnl_gamma 4.5 - log_k +1.7724 - -delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction ErHCO3+2 +HCO3- + Er+3 = ErHCO3+2 + -llnl_gamma 4.5 + log_k 1.7724 + -delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction ErHCO3+2 # Enthalpy of formation: -332.2 kcal/mol - -analytic 3.2450e+001 3.0822e-002 3.1601e+002 -1.6528e+001 4.9212e+000 + -analytic 3.245e+1 3.0822e-2 3.1601e+2 -1.6528e+1 4.9212e+0 # -Range: 0-300 -1.0000 HPO4-- + 1.0000 Er+++ = ErHPO4+ - -llnl_gamma 4.0 - log_k +5.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction ErHPO4+ +HPO4-2 + Er+3 = ErHPO4+ + -llnl_gamma 4 + log_k 5.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction ErHPO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 Er+++ = ErNO3++ - -llnl_gamma 4.5 - log_k +0.1415 - -delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction ErNO3+2 + +NO3- + Er+3 = ErNO3+2 + -llnl_gamma 4.5 + log_k 0.1415 + -delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction ErNO3+2 # Enthalpy of formation: -226 kcal/mol - -analytic 1.0381e+001 2.4710e-002 2.5752e+003 -1.0596e+001 4.0181e+001 + -analytic 1.0381e+1 2.471e-2 2.5752e+3 -1.0596e+1 4.0181e+1 # -Range: 0-300 -1.0000 H2O + 1.0000 Er+++ = ErO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -15.9705 - -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction ErO+ +H2O + Er+3 = ErO+ + 2 H+ + -llnl_gamma 4 + log_k -15.9705 + -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction ErO+ # Enthalpy of formation: -211.6 kcal/mol - -analytic 1.7556e+002 2.8655e-002 -1.3134e+004 -6.3050e+001 -2.0499e+002 + -analytic 1.7556e+2 2.8655e-2 -1.3134e+4 -6.305e+1 -2.0499e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Er+++ = ErO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -32.6008 - -delta_H 266.245 kJ/mol # Calculated enthalpy of reaction ErO2- +2 H2O + Er+3 = ErO2- + 4 H+ + -llnl_gamma 4 + log_k -32.6008 + -delta_H 266.245 kJ/mol # Calculated enthalpy of reaction ErO2- # Enthalpy of formation: -241.5 kcal/mol - -analytic 1.4987e+002 9.1241e-003 -1.8521e+004 -4.9740e+001 -2.8905e+002 + -analytic 1.4987e+2 9.1241e-3 -1.8521e+4 -4.974e+1 -2.8905e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Er+++ = ErO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -24.3178 - -delta_H 212.689 kJ/mol # Calculated enthalpy of reaction ErO2H +2 H2O + Er+3 = ErO2H + 3 H+ + -llnl_gamma 3 + log_k -24.3178 + -delta_H 212.689 kJ/mol # Calculated enthalpy of reaction ErO2H # Enthalpy of formation: -254.3 kcal/mol - -analytic 3.1493e+002 4.4381e-002 -2.1821e+004 -1.1287e+002 -3.4059e+002 + -analytic 3.1493e+2 4.4381e-2 -2.1821e+4 -1.1287e+2 -3.4059e+2 # -Range: 0-300 -1.0000 H2O + 1.0000 Er+++ = ErOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.7609 - -delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction ErOH+2 +H2O + Er+3 = ErOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.7609 + -delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction ErOH+2 # Enthalpy of formation: -219 kcal/mol - -analytic 5.7142e+001 1.0986e-002 -5.6684e+003 -1.9867e+001 -8.8467e+001 + -analytic 5.7142e+1 1.0986e-2 -5.6684e+3 -1.9867e+1 -8.8467e+1 # -Range: 0-300 -1.0000 HPO4-- + 1.0000 Er+++ = ErPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k +0.3782 - -delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4 +HPO4-2 + Er+3 = ErPO4 + H+ + -llnl_gamma 3 + log_k 0.3782 + -delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Er+++ = ErSO4+ - -llnl_gamma 4.0 - log_k +3.5697 - -delta_H 20.3008 kJ/mol # Calculated enthalpy of reaction ErSO4+ + +SO4-2 + Er+3 = ErSO4+ + -llnl_gamma 4 + log_k 3.5697 + -delta_H 20.3008 kJ/mol # Calculated enthalpy of reaction ErSO4+ # Enthalpy of formation: -381.048 kcal/mol - -analytic 3.0363e+002 8.5667e-002 -8.9667e+003 -1.1942e+002 -1.4001e+002 + -analytic 3.0363e+2 8.5667e-2 -8.9667e+3 -1.1942e+2 -1.4001e+2 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Eu+++ = Eu(Acetate)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.6912 - -delta_H -28.3257 kJ/mol # Calculated enthalpy of reaction Eu(Acetate)2+ +2 HAcetate + Eu+3 = Eu(Acetate)2+ + 2 H+ + -llnl_gamma 4 + log_k -4.6912 + -delta_H -28.3257 kJ/mol # Calculated enthalpy of reaction Eu(Acetate)2+ # Enthalpy of formation: -383.67 kcal/mol - -analytic -2.7589e+001 1.5772e-003 -1.1008e+003 7.9899e+000 5.6652e+005 + -analytic -2.7589e+1 1.5772e-3 -1.1008e+3 7.9899e+0 5.6652e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Eu+++ = Eu(Acetate)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -7.9824 - -delta_H -47.3629 kJ/mol # Calculated enthalpy of reaction Eu(Acetate)3 +3 HAcetate + Eu+3 = Eu(Acetate)3 + 3 H+ + -llnl_gamma 3 + log_k -7.9824 + -delta_H -47.3629 kJ/mol # Calculated enthalpy of reaction Eu(Acetate)3 # Enthalpy of formation: -504.32 kcal/mol - -analytic -3.7470e+001 1.9276e-003 -1.0318e+003 9.7078e+000 7.4558e+005 + -analytic -3.747e+1 1.9276e-3 -1.0318e+3 9.7078e+0 7.4558e+5 # -Range: 0-300 -2.0000 HCO3- + 1.0000 Eu+++ = Eu(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -8.3993 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)2- +2 HCO3- + Eu+3 = Eu(CO3)2- + 2 H+ + -llnl_gamma 4 + log_k -8.3993 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)2- # Enthalpy of formation: -0 kcal/mol - -3.0000 HCO3- + 1.0000 Eu+++ = Eu(CO3)3--- +3.0000 H+ - -llnl_gamma 4.0 - log_k -16.8155 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)3-3 + +3 HCO3- + Eu+3 = Eu(CO3)3-3 + 3 H+ + -llnl_gamma 4 + log_k -16.8155 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)3-3 # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Eu+++ = Eu(HPO4)2- - -llnl_gamma 4.0 - log_k +9.6000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(HPO4)2- + +2 HPO4-2 + Eu+3 = Eu(HPO4)2- + -llnl_gamma 4 + log_k 9.6 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(HPO4)2- # Enthalpy of formation: -0 kcal/mol - + # Redundant with EuO+ #2.0000 H2O + 1.0000 Eu+++ = Eu(OH)2+ +2.0000 H+ -# -llnl_gamma 4.0 +# -llnl_gamma 4.0 # log_k -14.8609 # -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2+ ## Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 HCO3- + 1.0000 Eu+++ = Eu(OH)2CO3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -17.8462 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2CO3- + +2 H2O + HCO3- + Eu+3 = Eu(OH)2CO3- + 3 H+ + -llnl_gamma 4 + log_k -17.8462 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2CO3- # Enthalpy of formation: -0 kcal/mol - + # Redundant with EuO2H #3.0000 H2O + 1.0000 Eu+++ = Eu(OH)3 +3.0000 H+ -# -llnl_gamma 3.0 +# -llnl_gamma 3.0 # log_k -24.1253 # -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)3 ## Enthalpy of formation: -0 kcal/mol - + # Redundant with EuO2- #4.0000 H2O + 1.0000 Eu+++ = Eu(OH)4- +4.0000 H+ -# -llnl_gamma 4.0 +# -llnl_gamma 4.0 # log_k -36.5958 # -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)4- ## Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Eu+++ = Eu(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.9837 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(PO4)2-3 + +2 HPO4-2 + Eu+3 = Eu(PO4)2-3 + 2 H+ + -llnl_gamma 4 + log_k -3.9837 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(PO4)2-3 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Eu+++ = Eu(SO4)2- - -llnl_gamma 4.0 - log_k +5.4693 - -delta_H 25.627 kJ/mol # Calculated enthalpy of reaction Eu(SO4)2- + +2 SO4-2 + Eu+3 = Eu(SO4)2- + -llnl_gamma 4 + log_k 5.4693 + -delta_H 25.627 kJ/mol # Calculated enthalpy of reaction Eu(SO4)2- # Enthalpy of formation: -2399 kJ/mol - -analytic 4.5178e+002 1.2285e-001 -1.3400e+004 -1.7697e+002 -2.0922e+002 + -analytic 4.5178e+2 1.2285e-1 -1.34e+4 -1.7697e+2 -2.0922e+2 # -Range: 0-300 -2.0000 H2O + 2.0000 Eu+++ = Eu2(OH)2++++ +2.0000 H+ - -llnl_gamma 5.5 - log_k -6.9182 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu2(OH)2+4 +2 H2O + 2 Eu+3 = Eu2(OH)2+4 + 2 H+ + -llnl_gamma 5.5 + log_k -6.9182 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu2(OH)2+4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Eu+++ + 1.0000 Br- = EuBr++ - -llnl_gamma 4.5 - log_k +0.5572 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuBr+2 + +Eu+3 + Br- = EuBr+2 + -llnl_gamma 4.5 + log_k 0.5572 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuBr+2 # Enthalpy of formation: -0 kcal/mol - -2.0000 Br- + 1.0000 Eu+++ = EuBr2+ - -llnl_gamma 4.0 - log_k +0.2145 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuBr2+ + +2 Br- + Eu+3 = EuBr2+ + -llnl_gamma 4 + log_k 0.2145 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuBr2+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Eu+++ + 1.0000 BrO3- = EuBrO3++ - -llnl_gamma 4.5 - log_k +4.5823 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuBrO3+2 + +Eu+3 + BrO3- = EuBrO3+2 + -llnl_gamma 4.5 + log_k 4.5823 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuBrO3+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Eu+++ + 1.0000 HAcetate = EuAcetate++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -1.9571 - -delta_H -14.5603 kJ/mol # Calculated enthalpy of reaction EuAcetate+2 + +Eu+3 + HAcetate = EuAcetate+2 + H+ + -llnl_gamma 4.5 + log_k -1.9571 + -delta_H -14.5603 kJ/mol # Calculated enthalpy of reaction EuAcetate+2 # Enthalpy of formation: -264.28 kcal/mol - -analytic -1.5090e+001 1.0352e-003 -6.4435e+002 4.6225e+000 3.1649e+005 + -analytic -1.509e+1 1.0352e-3 -6.4435e+2 4.6225e+0 3.1649e+5 # -Range: 0-300 -1.0000 HCO3- + 1.0000 Eu+++ = EuCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.4057 - -delta_H 90.7844 kJ/mol # Calculated enthalpy of reaction EuCO3+ +HCO3- + Eu+3 = EuCO3+ + H+ + -llnl_gamma 4 + log_k -2.4057 + -delta_H 90.7844 kJ/mol # Calculated enthalpy of reaction EuCO3+ # Enthalpy of formation: -287.9 kcal/mol - -analytic 2.3548e+002 5.3819e-002 -6.9908e+003 -9.3137e+001 -1.0915e+002 + -analytic 2.3548e+2 5.3819e-2 -6.9908e+3 -9.3137e+1 -1.0915e+2 # -Range: 0-300 -1.0000 Eu++ + 1.0000 Cl- = EuCl+ - -llnl_gamma 4.0 - log_k +0.3819 - -delta_H 8.50607 kJ/mol # Calculated enthalpy of reaction EuCl+ +Eu+2 + Cl- = EuCl+ + -llnl_gamma 4 + log_k 0.3819 + -delta_H 8.50607 kJ/mol # Calculated enthalpy of reaction EuCl+ # Enthalpy of formation: -164 kcal/mol - -analytic 6.8695e+001 3.7619e-002 -1.0809e+003 -3.0665e+001 -1.6887e+001 + -analytic 6.8695e+1 3.7619e-2 -1.0809e+3 -3.0665e+1 -1.6887e+1 # -Range: 0-300 -1.0000 Eu+++ + 1.0000 Cl- = EuCl++ - -llnl_gamma 4.5 - log_k +0.3086 - -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction EuCl+2 +Eu+3 + Cl- = EuCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction EuCl+2 # Enthalpy of formation: -181.3 kcal/mol - -analytic 7.9275e+001 3.7878e-002 -1.7895e+003 -3.4041e+001 -2.7947e+001 + -analytic 7.9275e+1 3.7878e-2 -1.7895e+3 -3.4041e+1 -2.7947e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Eu++ = EuCl2 - -llnl_gamma 3.0 - log_k +1.2769 - -delta_H 5.71534 kJ/mol # Calculated enthalpy of reaction EuCl2 +2 Cl- + Eu+2 = EuCl2 + -llnl_gamma 3 + log_k 1.2769 + -delta_H 5.71534 kJ/mol # Calculated enthalpy of reaction EuCl2 # Enthalpy of formation: -204.6 kcal/mol - -analytic 1.0474e+002 6.7132e-002 -7.0448e+002 -4.8928e+001 -1.1024e+001 + -analytic 1.0474e+2 6.7132e-2 -7.0448e+2 -4.8928e+1 -1.1024e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Eu+++ = EuCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 18.6857 kJ/mol # Calculated enthalpy of reaction EuCl2+ +2 Cl- + Eu+3 = EuCl2+ + -llnl_gamma 4 + log_k -0.0425 + -delta_H 18.6857 kJ/mol # Calculated enthalpy of reaction EuCl2+ # Enthalpy of formation: -220.1 kcal/mol - -analytic 2.1758e+002 8.0336e-002 -5.5499e+003 -9.0087e+001 -8.6665e+001 + -analytic 2.1758e+2 8.0336e-2 -5.5499e+3 -9.0087e+1 -8.6665e+1 # -Range: 0-300 -3.0000 Cl- + 1.0000 Eu+++ = EuCl3 - -llnl_gamma 3.0 - log_k -0.4669 - -delta_H 11.2926 kJ/mol # Calculated enthalpy of reaction EuCl3 +3 Cl- + Eu+3 = EuCl3 + -llnl_gamma 3 + log_k -0.4669 + -delta_H 11.2926 kJ/mol # Calculated enthalpy of reaction EuCl3 # Enthalpy of formation: -261.8 kcal/mol - -analytic 4.2075e+002 1.2890e-001 -1.1288e+004 -1.7043e+002 -1.7627e+002 + -analytic 4.2075e+2 1.289e-1 -1.1288e+4 -1.7043e+2 -1.7627e+2 # -Range: 0-300 -3.0000 Cl- + 1.0000 Eu++ = EuCl3- - -llnl_gamma 4.0 - log_k +2.0253 - -delta_H -3.76978 kJ/mol # Calculated enthalpy of reaction EuCl3- +3 Cl- + Eu+2 = EuCl3- + -llnl_gamma 4 + log_k 2.0253 + -delta_H -3.76978 kJ/mol # Calculated enthalpy of reaction EuCl3- # Enthalpy of formation: -246.8 kcal/mol - -analytic 1.1546e+001 6.4683e-002 3.7299e+003 -1.6672e+001 5.8196e+001 + -analytic 1.1546e+1 6.4683e-2 3.7299e+3 -1.6672e+1 5.8196e+1 # -Range: 0-300 -4.0000 Cl- + 1.0000 Eu+++ = EuCl4- - -llnl_gamma 4.0 - log_k -0.8913 - -delta_H -9.90771 kJ/mol # Calculated enthalpy of reaction EuCl4- +4 Cl- + Eu+3 = EuCl4- + -llnl_gamma 4 + log_k -0.8913 + -delta_H -9.90771 kJ/mol # Calculated enthalpy of reaction EuCl4- # Enthalpy of formation: -306.8 kcal/mol - -analytic 4.8122e+002 1.3081e-001 -1.2950e+004 -1.9302e+002 -2.0222e+002 + -analytic 4.8122e+2 1.3081e-1 -1.295e+4 -1.9302e+2 -2.0222e+2 # -Range: 0-300 -4.0000 Cl- + 1.0000 Eu++ = EuCl4-- - -llnl_gamma 4.0 - log_k +2.8470 - -delta_H -19.9493 kJ/mol # Calculated enthalpy of reaction EuCl4-2 +4 Cl- + Eu+2 = EuCl4-2 + -llnl_gamma 4 + log_k 2.847 + -delta_H -19.9493 kJ/mol # Calculated enthalpy of reaction EuCl4-2 # Enthalpy of formation: -290.6 kcal/mol - -analytic -1.2842e+002 5.0789e-002 9.8815e+003 3.3565e+001 1.5423e+002 + -analytic -1.2842e+2 5.0789e-2 9.8815e+3 3.3565e+1 1.5423e+2 # -Range: 0-300 -1.0000 F- + 1.0000 Eu++ = EuF+ - -llnl_gamma 4.0 - log_k -1.3487 - -delta_H 16.9452 kJ/mol # Calculated enthalpy of reaction EuF+ +F- + Eu+2 = EuF+ + -llnl_gamma 4 + log_k -1.3487 + -delta_H 16.9452 kJ/mol # Calculated enthalpy of reaction EuF+ # Enthalpy of formation: -202.2 kcal/mol - -analytic 6.2412e+001 3.5839e-002 -1.3660e+003 -2.8223e+001 -2.1333e+001 + -analytic 6.2412e+1 3.5839e-2 -1.366e+3 -2.8223e+1 -2.1333e+1 # -Range: 0-300 -1.0000 F- + 1.0000 Eu+++ = EuF++ - -llnl_gamma 4.5 - log_k +4.4420 - -delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction EuF+2 +F- + Eu+3 = EuF+2 + -llnl_gamma 4.5 + log_k 4.442 + -delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction EuF+2 # Enthalpy of formation: -219.2 kcal/mol - -analytic 1.0063e+002 4.1834e-002 -2.7355e+003 -4.0195e+001 -4.2714e+001 + -analytic 1.0063e+2 4.1834e-2 -2.7355e+3 -4.0195e+1 -4.2714e+1 # -Range: 0-300 -2.0000 F- + 1.0000 Eu++ = EuF2 - -llnl_gamma 3.0 - log_k -2.0378 - -delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction EuF2 +2 F- + Eu+2 = EuF2 + -llnl_gamma 3 + log_k -2.0378 + -delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction EuF2 # Enthalpy of formation: -282.2 kcal/mol - -analytic 1.2065e+002 7.1705e-002 -1.7998e+003 -5.5760e+001 -2.8121e+001 + -analytic 1.2065e+2 7.1705e-2 -1.7998e+3 -5.576e+1 -2.8121e+1 # -Range: 0-300 -2.0000 F- + 1.0000 Eu+++ = EuF2+ - -llnl_gamma 4.0 - log_k +7.7112 - -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction EuF2+ +2 F- + Eu+3 = EuF2+ + -llnl_gamma 4 + log_k 7.7112 + -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction EuF2+ # Enthalpy of formation: -301.7 kcal/mol - -analytic 2.4099e+002 8.4714e-002 -5.7702e+003 -9.6640e+001 -9.0109e+001 + -analytic 2.4099e+2 8.4714e-2 -5.7702e+3 -9.664e+1 -9.0109e+1 # -Range: 0-300 -3.0000 F- + 1.0000 Eu+++ = EuF3 - -llnl_gamma 3.0 - log_k +10.1741 - -delta_H -8.9956 kJ/mol # Calculated enthalpy of reaction EuF3 +3 F- + Eu+3 = EuF3 + -llnl_gamma 3 + log_k 10.1741 + -delta_H -8.9956 kJ/mol # Calculated enthalpy of reaction EuF3 # Enthalpy of formation: -387.3 kcal/mol - -analytic 4.5022e+002 1.3560e-001 -1.0801e+004 -1.7951e+002 -1.6867e+002 + -analytic 4.5022e+2 1.356e-1 -1.0801e+4 -1.7951e+2 -1.6867e+2 # -Range: 0-300 -3.0000 F- + 1.0000 Eu++ = EuF3- - -llnl_gamma 4.0 - log_k -2.5069 - -delta_H 3.5564 kJ/mol # Calculated enthalpy of reaction EuF3- +3 F- + Eu+2 = EuF3- + -llnl_gamma 4 + log_k -2.5069 + -delta_H 3.5564 kJ/mol # Calculated enthalpy of reaction EuF3- # Enthalpy of formation: -365.7 kcal/mol - -analytic -2.8441e+001 5.5972e-002 4.4573e+003 -2.2782e+000 6.9558e+001 + -analytic -2.8441e+1 5.5972e-2 4.4573e+3 -2.2782e+0 6.9558e+1 # -Range: 0-300 -4.0000 F- + 1.0000 Eu+++ = EuF4- - -llnl_gamma 4.0 - log_k +12.1239 - -delta_H -52.3 kJ/mol # Calculated enthalpy of reaction EuF4- +4 F- + Eu+3 = EuF4- + -llnl_gamma 4 + log_k 12.1239 + -delta_H -52.3 kJ/mol # Calculated enthalpy of reaction EuF4- # Enthalpy of formation: -477.8 kcal/mol - -analytic 5.0246e+002 1.3629e-001 -1.1092e+004 -1.9952e+002 -1.7323e+002 + -analytic 5.0246e+2 1.3629e-1 -1.1092e+4 -1.9952e+2 -1.7323e+2 # -Range: 0-300 -4.0000 F- + 1.0000 Eu++ = EuF4-- - -llnl_gamma 4.0 - log_k -2.8294 - -delta_H -37.656 kJ/mol # Calculated enthalpy of reaction EuF4-2 +4 F- + Eu+2 = EuF4-2 + -llnl_gamma 4 + log_k -2.8294 + -delta_H -37.656 kJ/mol # Calculated enthalpy of reaction EuF4-2 # Enthalpy of formation: -455.7 kcal/mol - -analytic -1.8730e+002 3.9237e-002 1.2303e+004 5.3179e+001 1.9204e+002 + -analytic -1.873e+2 3.9237e-2 1.2303e+4 5.3179e+1 1.9204e+2 # -Range: 0-300 -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Eu+++ = EuH2PO4++ - -llnl_gamma 4.5 - log_k +9.4484 - -delta_H -17.0916 kJ/mol # Calculated enthalpy of reaction EuH2PO4+2 +HPO4-2 + H+ + Eu+3 = EuH2PO4+2 + -llnl_gamma 4.5 + log_k 9.4484 + -delta_H -17.0916 kJ/mol # Calculated enthalpy of reaction EuH2PO4+2 # Enthalpy of formation: -457.6 kcal/mol - -analytic 1.0873e+002 6.3416e-002 2.7202e+002 -4.8113e+001 4.2122e+000 + -analytic 1.0873e+2 6.3416e-2 2.7202e+2 -4.8113e+1 4.2122e+0 # -Range: 0-300 -1.0000 HCO3- + 1.0000 Eu+++ = EuHCO3++ - -llnl_gamma 4.5 - log_k +1.6258 - -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction EuHCO3+2 +HCO3- + Eu+3 = EuHCO3+2 + -llnl_gamma 4.5 + log_k 1.6258 + -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction EuHCO3+2 # Enthalpy of formation: -307.5 kcal/mol - -analytic 3.9266e+001 3.1608e-002 -9.8731e+001 -1.8875e+001 -1.5524e+000 + -analytic 3.9266e+1 3.1608e-2 -9.8731e+1 -1.8875e+1 -1.5524e+0 # -Range: 0-300 -1.0000 HPO4-- + 1.0000 Eu+++ = EuHPO4+ - -llnl_gamma 4.0 - log_k +5.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuHPO4+ +HPO4-2 + Eu+3 = EuHPO4+ + -llnl_gamma 4 + log_k 5.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuHPO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 IO3- + 1.0000 Eu+++ = EuIO3++ - -llnl_gamma 4.5 - log_k +2.1560 - -delta_H 11.8314 kJ/mol # Calculated enthalpy of reaction EuIO3+2 + +IO3- + Eu+3 = EuIO3+2 + -llnl_gamma 4.5 + log_k 2.156 + -delta_H 11.8314 kJ/mol # Calculated enthalpy of reaction EuIO3+2 # Enthalpy of formation: -814.927 kJ/mol - -analytic 1.4970e+002 4.7369e-002 -4.1559e+003 -5.9687e+001 -6.4893e+001 + -analytic 1.497e+2 4.7369e-2 -4.1559e+3 -5.9687e+1 -6.4893e+1 # -Range: 0-300 -1.0000 NO3- + 1.0000 Eu+++ = EuNO3++ - -llnl_gamma 4.5 - log_k +0.8745 - -delta_H -32.0955 kJ/mol # Calculated enthalpy of reaction EuNO3+2 +NO3- + Eu+3 = EuNO3+2 + -llnl_gamma 4.5 + log_k 0.8745 + -delta_H -32.0955 kJ/mol # Calculated enthalpy of reaction EuNO3+2 # Enthalpy of formation: -201.8 kcal/mol - -analytic 1.7398e+001 2.5467e-002 2.2683e+003 -1.2810e+001 3.5389e+001 + -analytic 1.7398e+1 2.5467e-2 2.2683e+3 -1.281e+1 3.5389e+1 # -Range: 0-300 -1.0000 H2O + 1.0000 Eu+++ = EuO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -16.337 - -delta_H 110.947 kJ/mol # Calculated enthalpy of reaction EuO+ +H2O + Eu+3 = EuO+ + 2 H+ + -llnl_gamma 4 + log_k -16.337 + -delta_H 110.947 kJ/mol # Calculated enthalpy of reaction EuO+ # Enthalpy of formation: -186.5 kcal/mol - -analytic 1.8876e+002 3.0194e-002 -1.3836e+004 -6.7770e+001 -2.1595e+002 + -analytic 1.8876e+2 3.0194e-2 -1.3836e+4 -6.777e+1 -2.1595e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Eu+++ = EuO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -34.5066 - -delta_H 281.307 kJ/mol # Calculated enthalpy of reaction EuO2- +2 H2O + Eu+3 = EuO2- + 4 H+ + -llnl_gamma 4 + log_k -34.5066 + -delta_H 281.307 kJ/mol # Calculated enthalpy of reaction EuO2- # Enthalpy of formation: -214.1 kcal/mol - -analytic 7.5244e+001 3.7089e-004 -1.3587e+004 -2.3859e+001 -4.6713e+005 + -analytic 7.5244e+1 3.7089e-4 -1.3587e+4 -2.3859e+1 -4.6713e+5 # -Range: 0-300 -2.0000 H2O + 1.0000 Eu+++ = EuO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -25.4173 - -delta_H 222.313 kJ/mol # Calculated enthalpy of reaction EuO2H +2 H2O + Eu+3 = EuO2H + 3 H+ + -llnl_gamma 3 + log_k -25.4173 + -delta_H 222.313 kJ/mol # Calculated enthalpy of reaction EuO2H # Enthalpy of formation: -228.2 kcal/mol - -analytic 3.6754e+002 5.3868e-002 -2.4034e+004 -1.3272e+002 -3.7514e+002 + -analytic 3.6754e+2 5.3868e-2 -2.4034e+4 -1.3272e+2 -3.7514e+2 # -Range: 0-300 -2.0000 HCO3- + 1.0000 H2O + 1.0000 Eu+++ = EuOH(CO3)2-- +3.0000 H+ - -llnl_gamma 4.0 - log_k -15.176 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuOH(CO3)2-2 +2 HCO3- + H2O + Eu+3 = EuOH(CO3)2-2 + 3 H+ + -llnl_gamma 4 + log_k -15.176 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuOH(CO3)2-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Eu+++ = EuOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.9075 - -delta_H 78.0065 kJ/mol # Calculated enthalpy of reaction EuOH+2 + +H2O + Eu+3 = EuOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.9075 + -delta_H 78.0065 kJ/mol # Calculated enthalpy of reaction EuOH+2 # Enthalpy of formation: -194.373 kcal/mol - -analytic 6.7691e+001 1.2066e-002 -6.1871e+003 -2.3617e+001 -9.6563e+001 + -analytic 6.7691e+1 1.2066e-2 -6.1871e+3 -2.3617e+1 -9.6563e+1 # -Range: 0-300 -1.0000 HCO3- + 1.0000 H2O + 1.0000 Eu+++ = EuOHCO3 +2.0000 H+ - -llnl_gamma 3.0 - log_k -8.4941 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3 +HCO3- + H2O + Eu+3 = EuOHCO3 + 2 H+ + -llnl_gamma 3 + log_k -8.4941 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3 # Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 Eu+++ = EuPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k -0.1218 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4 + +HPO4-2 + Eu+3 = EuPO4 + H+ + -llnl_gamma 3 + log_k -0.1218 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Eu+++ = EuSO4+ - -llnl_gamma 4.0 - log_k +3.6430 - -delta_H 62.3416 kJ/mol # Calculated enthalpy of reaction EuSO4+ + +SO4-2 + Eu+3 = EuSO4+ + -llnl_gamma 4 + log_k 3.643 + -delta_H 62.3416 kJ/mol # Calculated enthalpy of reaction EuSO4+ # Enthalpy of formation: -347.2 kcal/mol - -analytic 3.0587e+002 8.6208e-002 -9.0387e+003 -1.2026e+002 -1.4113e+002 + -analytic 3.0587e+2 8.6208e-2 -9.0387e+3 -1.2026e+2 -1.4113e+2 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Fe++ = Fe(Acetate)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -7.0295 - -delta_H -20.2924 kJ/mol # Calculated enthalpy of reaction Fe(Acetate)2 +2 HAcetate + Fe+2 = Fe(Acetate)2 + 2 H+ + -llnl_gamma 3 + log_k -7.0295 + -delta_H -20.2924 kJ/mol # Calculated enthalpy of reaction Fe(Acetate)2 # Enthalpy of formation: -259.1 kcal/mol - -analytic -2.9862e+001 1.3901e-003 -1.6908e+003 8.6283e+000 6.0125e+005 + -analytic -2.9862e+1 1.3901e-3 -1.6908e+3 8.6283e+0 6.0125e+5 # -Range: 0-300 -2.0000 H2O + 1.0000 Fe++ = Fe(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -20.6 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2 +2 H2O + Fe+2 = Fe(OH)2 + 2 H+ + -llnl_gamma 3 + log_k -20.6 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2 # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Fe+++ = Fe(OH)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -5.67 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2+ + +2 H2O + Fe+3 = Fe(OH)2+ + 2 H+ + -llnl_gamma 4 + log_k -5.67 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2+ # Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Fe+++ = Fe(OH)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -12 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3 + +3 H2O + Fe+3 = Fe(OH)3 + 3 H+ + -llnl_gamma 3 + log_k -12 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3 # Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Fe++ = Fe(OH)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -31 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3- + +3 H2O + Fe+2 = Fe(OH)3- + 3 H+ + -llnl_gamma 4 + log_k -31 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3- # Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 Fe+++ = Fe(OH)4- +4.0000 H+ - -llnl_gamma 4.0 - log_k -21.6 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4- + +4 H2O + Fe+3 = Fe(OH)4- + 4 H+ + -llnl_gamma 4 + log_k -21.6 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4- # Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 Fe++ = Fe(OH)4-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -46 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4-2 + +4 H2O + Fe+2 = Fe(OH)4-2 + 4 H+ + -llnl_gamma 4 + log_k -46 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4-2 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Fe+++ = Fe(SO4)2- - -llnl_gamma 4.0 - log_k +3.2137 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(SO4)2- + +2 SO4-2 + Fe+3 = Fe(SO4)2- + -llnl_gamma 4 + log_k 3.2137 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(SO4)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 2.0000 Fe+++ = Fe2(OH)2++++ +2.0000 H+ - -llnl_gamma 5.5 - log_k -2.95 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe2(OH)2+4 + +2 H2O + 2 Fe+3 = Fe2(OH)2+4 + 2 H+ + -llnl_gamma 5.5 + log_k -2.95 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe2(OH)2+4 # Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 3.0000 Fe+++ = Fe3(OH)4+5 +4.0000 H+ - -llnl_gamma 6.0 - log_k -6.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe3(OH)4+5 + +4 H2O + 3 Fe+3 = Fe3(OH)4+5 + 4 H+ + -llnl_gamma 6 + log_k -6.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe3(OH)4+5 # Enthalpy of formation: -0 kcal/mol - -1.0000 Fe++ + 1.0000 HAcetate = FeAcetate+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.4671 - -delta_H -3.80744 kJ/mol # Calculated enthalpy of reaction FeAcetate+ + +Fe+2 + HAcetate = FeAcetate+ + H+ + -llnl_gamma 4 + log_k -3.4671 + -delta_H -3.80744 kJ/mol # Calculated enthalpy of reaction FeAcetate+ # Enthalpy of formation: -139.06 kcal/mol - -analytic -1.3781e+001 9.6253e-004 -7.5310e+002 4.0135e+000 2.3416e+005 + -analytic -1.3781e+1 9.6253e-4 -7.531e+2 4.0135e+0 2.3416e+5 # -Range: 0-300 -1.0000 HCO3- + 1.0000 Fe++ = FeCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -5.5988 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeCO3 +HCO3- + Fe+2 = FeCO3 + H+ + -llnl_gamma 3 + log_k -5.5988 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeCO3 # Enthalpy of formation: -0 kcal/mol - -1.0000 HCO3- + 1.0000 Fe+++ = FeCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -0.6088 - -delta_H -50.208 kJ/mol # Calculated enthalpy of reaction FeCO3+ + +HCO3- + Fe+3 = FeCO3+ + H+ + -llnl_gamma 4 + log_k -0.6088 + -delta_H -50.208 kJ/mol # Calculated enthalpy of reaction FeCO3+ # Enthalpy of formation: -188.748 kcal/mol - -analytic 1.7100e+002 8.0413e-002 -4.3217e+002 -7.8449e+001 -6.7948e+000 + -analytic 1.71e+2 8.0413e-2 -4.3217e+2 -7.8449e+1 -6.7948e+0 # -Range: 0-300 -1.0000 Fe++ + 1.0000 Cl- = FeCl+ - -llnl_gamma 4.0 - log_k -0.1605 - -delta_H 3.02503 kJ/mol # Calculated enthalpy of reaction FeCl+ +Fe+2 + Cl- = FeCl+ + -llnl_gamma 4 + log_k -0.1605 + -delta_H 3.02503 kJ/mol # Calculated enthalpy of reaction FeCl+ # Enthalpy of formation: -61.26 kcal/mol - -analytic 8.2435e+001 3.7755e-002 -1.4765e+003 -3.5918e+001 -2.3064e+001 + -analytic 8.2435e+1 3.7755e-2 -1.4765e+3 -3.5918e+1 -2.3064e+1 # -Range: 0-300 -1.0000 Fe+++ + 1.0000 Cl- = FeCl++ - -llnl_gamma 4.5 - log_k -0.8108 - -delta_H 36.6421 kJ/mol # Calculated enthalpy of reaction FeCl+2 +Fe+3 + Cl- = FeCl+2 + -llnl_gamma 4.5 + log_k -0.8108 + -delta_H 36.6421 kJ/mol # Calculated enthalpy of reaction FeCl+2 # Enthalpy of formation: -180.018 kJ/mol - -analytic 1.6186e+002 5.9436e-002 -5.1913e+003 -6.5852e+001 -8.1053e+001 + -analytic 1.6186e+2 5.9436e-2 -5.1913e+3 -6.5852e+1 -8.1053e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Fe++ = FeCl2 - -llnl_gamma 3.0 - log_k -2.4541 - -delta_H 6.46846 kJ/mol # Calculated enthalpy of reaction FeCl2 +2 Cl- + Fe+2 = FeCl2 + -llnl_gamma 3 + log_k -2.4541 + -delta_H 6.46846 kJ/mol # Calculated enthalpy of reaction FeCl2 # Enthalpy of formation: -100.37 kcal/mol - -analytic 1.9171e+002 7.8070e-002 -4.1048e+003 -8.2292e+001 -6.4108e+001 + -analytic 1.9171e+2 7.807e-2 -4.1048e+3 -8.2292e+1 -6.4108e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Fe+++ = FeCl2+ - -llnl_gamma 4.0 - log_k +2.1300 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl2+ +2 Cl- + Fe+3 = FeCl2+ + -llnl_gamma 4 + log_k 2.13 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl2+ # Enthalpy of formation: -0 kcal/mol - -4.0000 Cl- + 1.0000 Fe+++ = FeCl4- - -llnl_gamma 4.0 - log_k -0.79 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4- + +4 Cl- + Fe+3 = FeCl4- + -llnl_gamma 4 + log_k -0.79 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4- # Enthalpy of formation: -0 kcal/mol - -4.0000 Cl- + 1.0000 Fe++ = FeCl4-- - -llnl_gamma 4.0 - log_k -1.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4-2 + +4 Cl- + Fe+2 = FeCl4-2 + -llnl_gamma 4 + log_k -1.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4-2 # Enthalpy of formation: -0 kcal/mol - -analytic -2.4108e+002 -6.0086e-003 9.7979e+003 8.4084e+001 1.5296e+002 + -analytic -2.4108e+2 -6.0086e-3 9.7979e+3 8.4084e+1 1.5296e+2 # -Range: 0-300 -1.0000 Fe++ + 1.0000 F- = FeF+ - -llnl_gamma 4.0 - log_k +1.3600 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeF+ +Fe+2 + F- = FeF+ + -llnl_gamma 4 + log_k 1.36 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeF+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Fe+++ + 1.0000 F- = FeF++ - -llnl_gamma 4.5 - log_k +4.1365 - -delta_H 14.327 kJ/mol # Calculated enthalpy of reaction FeF+2 + +Fe+3 + F- = FeF+2 + -llnl_gamma 4.5 + log_k 4.1365 + -delta_H 14.327 kJ/mol # Calculated enthalpy of reaction FeF+2 # Enthalpy of formation: -370.601 kJ/mol - -analytic 1.7546e+002 6.3754e-002 -4.3166e+003 -7.1052e+001 -6.7408e+001 + -analytic 1.7546e+2 6.3754e-2 -4.3166e+3 -7.1052e+1 -6.7408e+1 # -Range: 0-300 -2.0000 F- + 1.0000 Fe+++ = FeF2+ - -llnl_gamma 4.0 - log_k +8.3498 - -delta_H 23.9776 kJ/mol # Calculated enthalpy of reaction FeF2+ +2 F- + Fe+3 = FeF2+ + -llnl_gamma 4 + log_k 8.3498 + -delta_H 23.9776 kJ/mol # Calculated enthalpy of reaction FeF2+ # Enthalpy of formation: -696.298 kJ/mol - -analytic 2.9080e+002 1.0393e-001 -7.2118e+003 -1.1688e+002 -1.1262e+002 + -analytic 2.908e+2 1.0393e-1 -7.2118e+3 -1.1688e+2 -1.1262e+2 # -Range: 0-300 -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Fe++ = FeH2PO4+ - -llnl_gamma 4.0 - log_k +2.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+ +HPO4-2 + H+ + Fe+2 = FeH2PO4+ + -llnl_gamma 4 + log_k 2.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Fe+++ = FeH2PO4++ - -llnl_gamma 4.5 - log_k +4.1700 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+2 + +HPO4-2 + H+ + Fe+3 = FeH2PO4+2 + -llnl_gamma 4.5 + log_k 4.17 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 HCO3- + 1.0000 Fe++ = FeHCO3+ - -llnl_gamma 4.0 - log_k +2.7200 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeHCO3+ + +HCO3- + Fe+2 = FeHCO3+ + -llnl_gamma 4 + log_k 2.72 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeHCO3+ # Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 Fe++ = FeHPO4 - -llnl_gamma 3.0 - log_k +3.6000 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4 + +HPO4-2 + Fe+2 = FeHPO4 + -llnl_gamma 3 + log_k 3.6 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 Fe+++ = FeHPO4+ - -llnl_gamma 4.0 - log_k +10.1800 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4+ + +HPO4-2 + Fe+3 = FeHPO4+ + -llnl_gamma 4 + log_k 10.18 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 NO2- + 1.0000 Fe+++ = FeNO2++ - -llnl_gamma 4.5 - log_k +3.1500 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeNO2+2 + +NO2- + Fe+3 = FeNO2+2 + -llnl_gamma 4.5 + log_k 3.15 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeNO2+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 Fe+++ = FeNO3++ - -llnl_gamma 4.5 - log_k +1.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeNO3+2 + +NO3- + Fe+3 = FeNO3+2 + -llnl_gamma 4.5 + log_k 1 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeNO3+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Fe++ = FeOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -9.5 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+ + +H2O + Fe+2 = FeOH+ + H+ + -llnl_gamma 4 + log_k -9.5 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+ # Enthalpy of formation: -0 kcal/mol - -1.0000 H2O + 1.0000 Fe+++ = FeOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.19 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+2 + +H2O + Fe+3 = FeOH+2 + H+ + -llnl_gamma 4.5 + log_k -2.19 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 Fe++ = FePO4- +1.0000 H+ - -llnl_gamma 4.0 - log_k -4.3918 - -delta_H 0 # Not possible to calculate enthalpy of reaction FePO4- + +HPO4-2 + Fe+2 = FePO4- + H+ + -llnl_gamma 4 + log_k -4.3918 + -delta_H 0 # Not possible to calculate enthalpy of reaction FePO4- # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Fe++ = FeSO4 - -llnl_gamma 3.0 - log_k +2.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeSO4 + +SO4-2 + Fe+2 = FeSO4 + -llnl_gamma 3 + log_k 2.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction FeSO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Fe+++ = FeSO4+ - -llnl_gamma 4.0 - log_k +1.9276 - -delta_H 27.181 kJ/mol # Calculated enthalpy of reaction FeSO4+ + +SO4-2 + Fe+3 = FeSO4+ + -llnl_gamma 4 + log_k 1.9276 + -delta_H 27.181 kJ/mol # Calculated enthalpy of reaction FeSO4+ # Enthalpy of formation: -932.001 kJ/mol - -analytic 2.5178e+002 1.0080e-001 -6.0977e+003 -1.0483e+002 -9.5223e+001 + -analytic 2.5178e+2 1.008e-1 -6.0977e+3 -1.0483e+2 -9.5223e+1 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Gd+++ = Gd(Acetate)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.9625 - -delta_H -22.3426 kJ/mol # Calculated enthalpy of reaction Gd(Acetate)2+ +2 HAcetate + Gd+3 = Gd(Acetate)2+ + 2 H+ + -llnl_gamma 4 + log_k -4.9625 + -delta_H -22.3426 kJ/mol # Calculated enthalpy of reaction Gd(Acetate)2+ # Enthalpy of formation: -401.74 kcal/mol - -analytic -4.3124e+001 1.2995e-004 -4.3494e+002 1.3677e+001 5.1224e+005 + -analytic -4.3124e+1 1.2995e-4 -4.3494e+2 1.3677e+1 5.1224e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Gd+++ = Gd(Acetate)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.3489 - -delta_H -37.9907 kJ/mol # Calculated enthalpy of reaction Gd(Acetate)3 +3 HAcetate + Gd+3 = Gd(Acetate)3 + 3 H+ + -llnl_gamma 3 + log_k -8.3489 + -delta_H -37.9907 kJ/mol # Calculated enthalpy of reaction Gd(Acetate)3 # Enthalpy of formation: -521.58 kcal/mol - -analytic -8.8296e+001 -5.0939e-003 1.2268e+003 2.8513e+001 6.0745e+005 + -analytic -8.8296e+1 -5.0939e-3 1.2268e+3 2.8513e+1 6.0745e+5 # -Range: 0-300 -2.0000 HCO3- + 1.0000 Gd+++ = Gd(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.5576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(CO3)2- +2 HCO3- + Gd+3 = Gd(CO3)2- + 2 H+ + -llnl_gamma 4 + log_k -7.5576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(CO3)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Gd+++ = Gd(HPO4)2- - -llnl_gamma 4.0 - log_k +9.6000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(HPO4)2- + +2 HPO4-2 + Gd+3 = Gd(HPO4)2- + -llnl_gamma 4 + log_k 9.6 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(HPO4)2- # Enthalpy of formation: -0 kcal/mol - + # Redundant with GdO2- #4.0000 H2O + 1.0000 Gd+++ = Gd(OH)4- +4.0000 H+ -# -llnl_gamma 4.0 +# -llnl_gamma 4.0 # log_k -33.8803 # -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)4- ## Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Gd+++ = Gd(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.9437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(PO4)2-3 + +2 HPO4-2 + Gd+3 = Gd(PO4)2-3 + 2 H+ + -llnl_gamma 4 + log_k -3.9437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(PO4)2-3 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Gd+++ = Gd(SO4)2- - -llnl_gamma 4.0 - log_k +5.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(SO4)2- + +2 SO4-2 + Gd+3 = Gd(SO4)2- + -llnl_gamma 4 + log_k 5.1 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(SO4)2- # Enthalpy of formation: -0 kcal/mol - -1.0000 Gd+++ + 1.0000 HAcetate = GdAcetate++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.1037 - -delta_H -11.7152 kJ/mol # Calculated enthalpy of reaction GdAcetate+2 + +Gd+3 + HAcetate = GdAcetate+2 + H+ + -llnl_gamma 4.5 + log_k -2.1037 + -delta_H -11.7152 kJ/mol # Calculated enthalpy of reaction GdAcetate+2 # Enthalpy of formation: -283.1 kcal/mol - -analytic -1.4118e+001 1.6660e-003 -7.5206e+002 4.2614e+000 3.1187e+005 + -analytic -1.4118e+1 1.666e-3 -7.5206e+2 4.2614e+0 3.1187e+5 # -Range: 0-300 -1.0000 HCO3- + 1.0000 Gd+++ = GdCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.479 - -delta_H 89.9476 kJ/mol # Calculated enthalpy of reaction GdCO3+ +HCO3- + Gd+3 = GdCO3+ + H+ + -llnl_gamma 4 + log_k -2.479 + -delta_H 89.9476 kJ/mol # Calculated enthalpy of reaction GdCO3+ # Enthalpy of formation: -307.6 kcal/mol - -analytic 2.3628e+002 5.4100e-002 -7.0746e+003 -9.3413e+001 -1.1046e+002 + -analytic 2.3628e+2 5.41e-2 -7.0746e+3 -9.3413e+1 -1.1046e+2 # -Range: 0-300 -1.0000 Gd+++ + 1.0000 Cl- = GdCl++ - -llnl_gamma 4.5 - log_k +0.3086 - -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction GdCl+2 +Gd+3 + Cl- = GdCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction GdCl+2 # Enthalpy of formation: -200.6 kcal/mol - -analytic 8.0750e+001 3.8524e-002 -1.8591e+003 -3.4621e+001 -2.9034e+001 + -analytic 8.075e+1 3.8524e-2 -1.8591e+3 -3.4621e+1 -2.9034e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Gd+++ = GdCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 21.1961 kJ/mol # Calculated enthalpy of reaction GdCl2+ +2 Cl- + Gd+3 = GdCl2+ + -llnl_gamma 4 + log_k -0.0425 + -delta_H 21.1961 kJ/mol # Calculated enthalpy of reaction GdCl2+ # Enthalpy of formation: -239 kcal/mol - -analytic 2.1754e+002 8.0996e-002 -5.6121e+003 -9.0067e+001 -8.7635e+001 + -analytic 2.1754e+2 8.0996e-2 -5.6121e+3 -9.0067e+1 -8.7635e+1 # -Range: 0-300 -3.0000 Cl- + 1.0000 Gd+++ = GdCl3 - -llnl_gamma 3.0 - log_k -0.4669 - -delta_H 15.895 kJ/mol # Calculated enthalpy of reaction GdCl3 +3 Cl- + Gd+3 = GdCl3 + -llnl_gamma 3 + log_k -0.4669 + -delta_H 15.895 kJ/mol # Calculated enthalpy of reaction GdCl3 # Enthalpy of formation: -280.2 kcal/mol - -analytic 4.1398e+002 1.2829e-001 -1.1230e+004 -1.6770e+002 -1.7535e+002 + -analytic 4.1398e+2 1.2829e-1 -1.123e+4 -1.677e+2 -1.7535e+2 # -Range: 0-300 -4.0000 Cl- + 1.0000 Gd+++ = GdCl4- - -llnl_gamma 4.0 - log_k -0.8913 - -delta_H -1.53971 kJ/mol # Calculated enthalpy of reaction GdCl4- +4 Cl- + Gd+3 = GdCl4- + -llnl_gamma 4 + log_k -0.8913 + -delta_H -1.53971 kJ/mol # Calculated enthalpy of reaction GdCl4- # Enthalpy of formation: -324.3 kcal/mol - -analytic 4.7684e+002 1.3157e-001 -1.3068e+004 -1.9118e+002 -2.0405e+002 + -analytic 4.7684e+2 1.3157e-1 -1.3068e+4 -1.9118e+2 -2.0405e+2 # -Range: 0-300 -1.0000 Gd+++ + 1.0000 F- = GdF++ - -llnl_gamma 4.5 - log_k +4.5886 - -delta_H 21.1292 kJ/mol # Calculated enthalpy of reaction GdF+2 +Gd+3 + F- = GdF+2 + -llnl_gamma 4.5 + log_k 4.5886 + -delta_H 21.1292 kJ/mol # Calculated enthalpy of reaction GdF+2 # Enthalpy of formation: -239.3 kcal/mol - -analytic 1.0060e+002 4.2181e-002 -2.6024e+003 -4.0347e+001 -4.0637e+001 + -analytic 1.006e+2 4.2181e-2 -2.6024e+3 -4.0347e+1 -4.0637e+1 # -Range: 0-300 -2.0000 F- + 1.0000 Gd+++ = GdF2+ - -llnl_gamma 4.0 - log_k +7.9311 - -delta_H 11.2968 kJ/mol # Calculated enthalpy of reaction GdF2+ +2 F- + Gd+3 = GdF2+ + -llnl_gamma 4 + log_k 7.9311 + -delta_H 11.2968 kJ/mol # Calculated enthalpy of reaction GdF2+ # Enthalpy of formation: -321.8 kcal/mol - -analytic 2.3793e+002 8.4732e-002 -5.4950e+003 -9.5689e+001 -8.5815e+001 + -analytic 2.3793e+2 8.4732e-2 -5.495e+3 -9.5689e+1 -8.5815e+1 # -Range: 0-300 -3.0000 F- + 1.0000 Gd+++ = GdF3 - -llnl_gamma 3.0 - log_k +10.4673 - -delta_H -11.506 kJ/mol # Calculated enthalpy of reaction GdF3 +3 F- + Gd+3 = GdF3 + -llnl_gamma 3 + log_k 10.4673 + -delta_H -11.506 kJ/mol # Calculated enthalpy of reaction GdF3 # Enthalpy of formation: -407.4 kcal/mol - -analytic 4.4257e+002 1.3500e-001 -1.0377e+004 -1.7680e+002 -1.6205e+002 + -analytic 4.4257e+2 1.35e-1 -1.0377e+4 -1.768e+2 -1.6205e+2 # -Range: 0-300 -4.0000 F- + 1.0000 Gd+++ = GdF4- - -llnl_gamma 4.0 - log_k +12.4904 - -delta_H -52.3 kJ/mol # Calculated enthalpy of reaction GdF4- +4 F- + Gd+3 = GdF4- + -llnl_gamma 4 + log_k 12.4904 + -delta_H -52.3 kJ/mol # Calculated enthalpy of reaction GdF4- # Enthalpy of formation: -497.3 kcal/mol - -analytic 4.9026e+002 1.3534e-001 -1.0586e+004 -1.9501e+002 -1.6533e+002 + -analytic 4.9026e+2 1.3534e-1 -1.0586e+4 -1.9501e+2 -1.6533e+2 # -Range: 0-300 -1.0000 HPO4-- + 1.0000 H+ + 1.0000 Gd+++ = GdH2PO4++ - -llnl_gamma 4.5 - log_k +9.4484 - -delta_H -14.9996 kJ/mol # Calculated enthalpy of reaction GdH2PO4+2 +HPO4-2 + H+ + Gd+3 = GdH2PO4+2 + -llnl_gamma 4.5 + log_k 9.4484 + -delta_H -14.9996 kJ/mol # Calculated enthalpy of reaction GdH2PO4+2 # Enthalpy of formation: -476.6 kcal/mol - -analytic 1.1058e+002 6.4124e-002 1.3451e+002 -4.8758e+001 2.0660e+000 + -analytic 1.1058e+2 6.4124e-2 1.3451e+2 -4.8758e+1 2.066e+0 # -Range: 0-300 -1.0000 HCO3- + 1.0000 Gd+++ = GdHCO3++ - -llnl_gamma 4.5 - log_k +1.6991 - -delta_H 10.0332 kJ/mol # Calculated enthalpy of reaction GdHCO3+2 +HCO3- + Gd+3 = GdHCO3+2 + -llnl_gamma 4.5 + log_k 1.6991 + -delta_H 10.0332 kJ/mol # Calculated enthalpy of reaction GdHCO3+2 # Enthalpy of formation: -326.7 kcal/mol - -analytic 4.1973e+001 3.2521e-002 -2.3475e+002 -1.9864e+001 -3.6757e+000 + -analytic 4.1973e+1 3.2521e-2 -2.3475e+2 -1.9864e+1 -3.6757e+0 # -Range: 0-300 -1.0000 HPO4-- + 1.0000 Gd+++ = GdHPO4+ - -llnl_gamma 4.0 - log_k -185.109 - -delta_H 0 # Not possible to calculate enthalpy of reaction GdHPO4+ +HPO4-2 + Gd+3 = GdHPO4+ + -llnl_gamma 4 + log_k -185.109 + -delta_H 0 # Not possible to calculate enthalpy of reaction GdHPO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 Gd+++ = GdNO3++ - -llnl_gamma 4.5 - log_k +0.4347 - -delta_H -25.8195 kJ/mol # Calculated enthalpy of reaction GdNO3+2 + +NO3- + Gd+3 = GdNO3+2 + -llnl_gamma 4.5 + log_k 0.4347 + -delta_H -25.8195 kJ/mol # Calculated enthalpy of reaction GdNO3+2 # Enthalpy of formation: -219.8 kcal/mol - -analytic 2.0253e+001 2.6372e-002 1.8785e+003 -1.3723e+001 2.9306e+001 + -analytic 2.0253e+1 2.6372e-2 1.8785e+3 -1.3723e+1 2.9306e+1 # -Range: 0-300 -1.0000 H2O + 1.0000 Gd+++ = GdO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -16.337 - -delta_H 113.039 kJ/mol # Calculated enthalpy of reaction GdO+ +H2O + Gd+3 = GdO+ + 2 H+ + -llnl_gamma 4 + log_k -16.337 + -delta_H 113.039 kJ/mol # Calculated enthalpy of reaction GdO+ # Enthalpy of formation: -205.5 kcal/mol - -analytic 2.0599e+002 3.2521e-002 -1.4547e+004 -7.4048e+001 -2.2705e+002 + -analytic 2.0599e+2 3.2521e-2 -1.4547e+4 -7.4048e+1 -2.2705e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Gd+++ = GdO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -34.4333 - -delta_H 283.817 kJ/mol # Calculated enthalpy of reaction GdO2- +2 H2O + Gd+3 = GdO2- + 4 H+ + -llnl_gamma 4 + log_k -34.4333 + -delta_H 283.817 kJ/mol # Calculated enthalpy of reaction GdO2- # Enthalpy of formation: -233 kcal/mol - -analytic 1.2067e+002 6.6276e-003 -1.5531e+004 -4.0448e+001 -4.3587e+005 + -analytic 1.2067e+2 6.6276e-3 -1.5531e+4 -4.0448e+1 -4.3587e+5 # -Range: 0-300 -2.0000 H2O + 1.0000 Gd+++ = GdO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -25.2707 - -delta_H 224.405 kJ/mol # Calculated enthalpy of reaction GdO2H +2 H2O + Gd+3 = GdO2H + 3 H+ + -llnl_gamma 3 + log_k -25.2707 + -delta_H 224.405 kJ/mol # Calculated enthalpy of reaction GdO2H # Enthalpy of formation: -247.2 kcal/mol - -analytic 3.6324e+002 4.7938e-002 -2.4275e+004 -1.2988e+002 -3.7889e+002 + -analytic 3.6324e+2 4.7938e-2 -2.4275e+4 -1.2988e+2 -3.7889e+2 # -Range: 0-300 -1.0000 H2O + 1.0000 Gd+++ = GdOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.9075 - -delta_H 79.9855 kJ/mol # Calculated enthalpy of reaction GdOH+2 +H2O + Gd+3 = GdOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.9075 + -delta_H 79.9855 kJ/mol # Calculated enthalpy of reaction GdOH+2 # Enthalpy of formation: -213.4 kcal/mol - -analytic 8.3265e+001 1.4153e-002 -6.8229e+003 -2.9301e+001 -1.0649e+002 + -analytic 8.3265e+1 1.4153e-2 -6.8229e+3 -2.9301e+1 -1.0649e+2 # -Range: 0-300 -1.0000 HPO4-- + 1.0000 Gd+++ = GdPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k -0.1218 - -delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4 +HPO4-2 + Gd+3 = GdPO4 + H+ + -llnl_gamma 3 + log_k -0.1218 + -delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Gd+++ = GdSO4+ - -llnl_gamma 4.0 - log_k -3.687 - -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction GdSO4+ + +SO4-2 + Gd+3 = GdSO4+ + -llnl_gamma 4 + log_k -3.687 + -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction GdSO4+ # Enthalpy of formation: -376.8 kcal/mol - -analytic 3.0783e+002 8.6798e-002 -1.1246e+004 -1.2109e+002 -1.7557e+002 + -analytic 3.0783e+2 8.6798e-2 -1.1246e+4 -1.2109e+2 -1.7557e+2 # -Range: 0-300 -1.0000 O_phthalate-2 + 1.0000 H+ = H(O_phthalate)- - -llnl_gamma 4.0 - log_k +5.4080 - -delta_H 0 # Not possible to calculate enthalpy of reaction H(O_phthalate)- +O_phthalate-2 + H+ = H(O_phthalate)- + -llnl_gamma 4 + log_k 5.408 + -delta_H 0 # Not possible to calculate enthalpy of reaction H(O_phthalate)- # Enthalpy of formation: -0 kcal/mol - -2.0000 H+ + 1.0000 CrO4-- = H2CrO4 - -llnl_gamma 3.0 - log_k +5.1750 - -delta_H 42.8274 kJ/mol # Calculated enthalpy of reaction H2CrO4 + +2 H+ + CrO4-2 = H2CrO4 + -llnl_gamma 3 + log_k 5.175 + -delta_H 42.8274 kJ/mol # Calculated enthalpy of reaction H2CrO4 # Enthalpy of formation: -200.364 kcal/mol - -analytic 4.2958e+002 1.4939e-001 -1.1474e+004 -1.7396e+002 -1.9499e+002 + -analytic 4.2958e+2 1.4939e-1 -1.1474e+4 -1.7396e+2 -1.9499e+2 # -Range: 0-200 -2.0000 H+ + 2.0000 F- = H2F2 - -llnl_gamma 3.0 - log_k +6.7680 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2F2 +2 H+ + 2 F- = H2F2 + -llnl_gamma 3 + log_k 6.768 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2F2 # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 2.0000 H+ = H2P2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +12.0709 - -delta_H 19.7192 kJ/mol # Calculated enthalpy of reaction H2P2O7-2 + +2 HPO4-2 + 2 H+ = H2P2O7-2 + H2O + -llnl_gamma 4 + log_k 12.0709 + -delta_H 19.7192 kJ/mol # Calculated enthalpy of reaction H2P2O7-2 # Enthalpy of formation: -544.6 kcal/mol - -analytic 1.4825e+002 6.7021e-002 -2.8329e+003 -5.9251e+001 -4.4248e+001 + -analytic 1.4825e+2 6.7021e-2 -2.8329e+3 -5.9251e+1 -4.4248e+1 # -Range: 0-300 -3.0000 H+ + 1.0000 HPO4-- + 1.0000 F- = H2PO3F +1.0000 H2O - -llnl_gamma 3.0 - log_k +12.1047 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2PO3F +3 H+ + HPO4-2 + F- = H2PO3F + H2O + -llnl_gamma 3 + log_k 12.1047 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2PO3F # Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 H+ = H2PO4- - -llnl_gamma 4.0 - log_k +7.2054 - -delta_H -4.20492 kJ/mol # Calculated enthalpy of reaction H2PO4- + +HPO4-2 + H+ = H2PO4- + -llnl_gamma 4 + log_k 7.2054 + -delta_H -4.20492 kJ/mol # Calculated enthalpy of reaction H2PO4- # Enthalpy of formation: -309.82 kcal/mol - -analytic 8.2149e+001 3.4077e-002 -1.0431e+003 -3.2970e+001 -1.6301e+001 + -analytic 8.2149e+1 3.4077e-2 -1.0431e+3 -3.297e+1 -1.6301e+1 # -Range: 0-300 #1.0000 HS- + 1.0000 H+ = H2S -# -llnl_gamma 3.0 +# -llnl_gamma 3.0 # log_k +6.99 # -analytic 1.2833e+002 5.1641e-002 -1.1681e+003 -5.3665e+001 -1.8266e+001 # -Range: 0-300 -# these (above) H2S values are from +# these (above) H2S values are from # Suleimenov & Seward, Geochim. Cosmochim. Acta, v. 61, p. 5187-5198. # values below are the original Thermo.com.v8.r6.230 data from somewhere -1.0000 HS- + 1.0000 H+ = H2S - -llnl_gamma 3.0 - log_k +6.9877 - -delta_H -21.5518 kJ/mol # Calculated enthalpy of reaction H2S +HS- + H+ = H2S + -llnl_gamma 3 + log_k 6.9877 + -delta_H -21.5518 kJ/mol # Calculated enthalpy of reaction H2S # Enthalpy of formation: -9.001 kcal/mol - -analytic 3.9283e+001 2.8727e-002 1.3477e+003 -1.8331e+001 2.1018e+001 + -analytic 3.9283e+1 2.8727e-2 1.3477e+3 -1.8331e+1 2.1018e+1 # -Range: 0-300 -2.0000 H+ + 1.0000 SO3-- = H2SO3 - -llnl_gamma 3.0 - log_k +9.2132 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2SO3 +2 H+ + SO3-2 = H2SO3 + -llnl_gamma 3 + log_k 9.2132 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2SO3 # Enthalpy of formation: -0 kcal/mol - -2.0000 H+ + 1.0000 SO4-- = H2SO4 - -llnl_gamma 3.0 - log_k -1.0209 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2SO4 + +2 H+ + SO4-2 = H2SO4 + -llnl_gamma 3 + log_k -1.0209 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2SO4 # Enthalpy of formation: -0 kcal/mol - -2.0000 H+ + 1.0000 Se-- = H2Se - -llnl_gamma 3.0 - log_k +18.7606 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2Se + +2 H+ + Se-2 = H2Se + -llnl_gamma 3 + log_k 18.7606 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2Se # Enthalpy of formation: 19.412 kJ/mol - -analytic 3.6902e+002 1.2855e-001 -5.5900e+003 -1.4946e+002 -9.5054e+001 + -analytic 3.6902e+2 1.2855e-1 -5.59e+3 -1.4946e+2 -9.5054e+1 # -Range: 0-200 -2.0000 H+ + 1.0000 SeO3-- = H2SeO3 - -llnl_gamma 3.0 - log_k +9.8589 - -delta_H 1.7238 kJ/mol # Calculated enthalpy of reaction H2SeO3 +2 H+ + SeO3-2 = H2SeO3 + -llnl_gamma 3 + log_k 9.8589 + -delta_H 1.7238 kJ/mol # Calculated enthalpy of reaction H2SeO3 # Enthalpy of formation: -507.469 kJ/mol - -analytic 2.7850e+002 1.0460e-001 -5.4934e+003 -1.1371e+002 -9.3383e+001 + -analytic 2.785e+2 1.046e-1 -5.4934e+3 -1.1371e+2 -9.3383e+1 # -Range: 0-200 -2.0000 H2O + 1.0000 SiO2 = H2SiO4-- +2.0000 H+ - -llnl_gamma 4.0 - log_k -22.96 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2SiO4-2 +2 H2O + SiO2 = H2SiO4-2 + 2 H+ + -llnl_gamma 4 + log_k -22.96 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2SiO4-2 # Enthalpy of formation: -0 kcal/mol - -2.0000 H+ + 1.0000 TcO4-- = H2TcO4 - -llnl_gamma 3.0 - log_k +9.0049 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2TcO4 + +2 H+ + TcO4-2 = H2TcO4 + -llnl_gamma 3 + log_k 9.0049 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2TcO4 # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 VO2+ = H2VO4- + 2.0000 H+ - -llnl_gamma 4.0 - log_k -7.0922 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2VO4- + +2 H2O + VO2+ = H2VO4- + 2 H+ + -llnl_gamma 4 + log_k -7.0922 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2VO4- # Enthalpy of formation: -0 kcal/mol - -analytic 1.7105e+001 -1.7503e-002 -4.2671e+003 -1.8910e+000 -6.6589e+001 + -analytic 1.7105e+1 -1.7503e-2 -4.2671e+3 -1.891e+0 -6.6589e+1 # -Range: 0-300 -1.0000 H2AsO4- + 1.0000 H+ = H3AsO4 - -llnl_gamma 3.0 - log_k +2.2492 - -delta_H 7.17876 kJ/mol # Calculated enthalpy of reaction H3AsO4 +H2AsO4- + H+ = H3AsO4 + -llnl_gamma 3 + log_k 2.2492 + -delta_H 7.17876 kJ/mol # Calculated enthalpy of reaction H3AsO4 # Enthalpy of formation: -902.381 kJ/mol - -analytic 1.4043e+002 4.6288e-002 -3.5868e+003 -5.6560e+001 -6.0957e+001 + -analytic 1.4043e+2 4.6288e-2 -3.5868e+3 -5.656e+1 -6.0957e+1 # -Range: 0-200 -3.0000 H+ + 2.0000 HPO4-- = H3P2O7- +1.0000 H2O - -llnl_gamma 4.0 - log_k +14.4165 - -delta_H 21.8112 kJ/mol # Calculated enthalpy of reaction H3P2O7- +3 H+ + 2 HPO4-2 = H3P2O7- + H2O + -llnl_gamma 4 + log_k 14.4165 + -delta_H 21.8112 kJ/mol # Calculated enthalpy of reaction H3P2O7- # Enthalpy of formation: -544.1 kcal/mol - -analytic 2.3157e+002 1.0161e-001 -4.3723e+003 -9.4050e+001 -6.8295e+001 + -analytic 2.3157e+2 1.0161e-1 -4.3723e+3 -9.405e+1 -6.8295e+1 # -Range: 0-300 -2.0000 H+ + 1.0000 HPO4-- = H3PO4 - -llnl_gamma 3.0 - log_k +9.3751 - -delta_H 3.74468 kJ/mol # Calculated enthalpy of reaction H3PO4 +2 H+ + HPO4-2 = H3PO4 + -llnl_gamma 3 + log_k 9.3751 + -delta_H 3.74468 kJ/mol # Calculated enthalpy of reaction H3PO4 # Enthalpy of formation: -307.92 kcal/mol - -analytic 1.8380e+002 6.7320e-002 -3.7792e+003 -7.3463e+001 -5.9025e+001 + -analytic 1.838e+2 6.732e-2 -3.7792e+3 -7.3463e+1 -5.9025e+1 # -Range: 0-300 -8.0000 H2O + 4.0000 SiO2 = H4(H2SiO4)4---- +4.0000 H+ - -llnl_gamma 4.0 - log_k -35.94 - -delta_H 0 # Not possible to calculate enthalpy of reaction H4(H2SiO4)4-4 +8 H2O + 4 SiO2 = H4(H2SiO4)4-4 + 4 H+ + -llnl_gamma 4 + log_k -35.94 + -delta_H 0 # Not possible to calculate enthalpy of reaction H4(H2SiO4)4-4 # Enthalpy of formation: -0 kcal/mol - -4.0000 H+ + 2.0000 HPO4-- = H4P2O7 +1.0000 H2O - -llnl_gamma 3.0 - log_k +15.9263 - -delta_H 29.7226 kJ/mol # Calculated enthalpy of reaction H4P2O7 + +4 H+ + 2 HPO4-2 = H4P2O7 + H2O + -llnl_gamma 3 + log_k 15.9263 + -delta_H 29.7226 kJ/mol # Calculated enthalpy of reaction H4P2O7 # Enthalpy of formation: -2268.6 kJ/mol - -analytic 6.9026e+002 2.4309e-001 -1.6165e+004 -2.7989e+002 -2.7475e+002 + -analytic 6.9026e+2 2.4309e-1 -1.6165e+4 -2.7989e+2 -2.7475e+2 # -Range: 0-200 -8.0000 H2O + 4.0000 SiO2 = H6(H2SiO4)4-- +2.0000 H+ - -llnl_gamma 4.0 - log_k -13.64 - -delta_H 0 # Not possible to calculate enthalpy of reaction H6(H2SiO4)4-2 +8 H2O + 4 SiO2 = H6(H2SiO4)4-2 + 2 H+ + -llnl_gamma 4 + log_k -13.64 + -delta_H 0 # Not possible to calculate enthalpy of reaction H6(H2SiO4)4-2 # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Al+++ = HAlO2 +3.0000 H+ - -llnl_gamma 3.0 - log_k -16.4329 - -delta_H 144.704 kJ/mol # Calculated enthalpy of reaction HAlO2 + +2 H2O + Al+3 = HAlO2 + 3 H+ + -llnl_gamma 3 + log_k -16.4329 + -delta_H 144.704 kJ/mol # Calculated enthalpy of reaction HAlO2 # Enthalpy of formation: -230.73 kcal/mol - -analytic 4.2012e+001 1.9980e-002 -7.7847e+003 -1.5470e+001 -1.2149e+002 + -analytic 4.2012e+1 1.998e-2 -7.7847e+3 -1.547e+1 -1.2149e+2 # -Range: 0-300 -1.0000 H2AsO3- + 1.0000 H+ = HAsO2 +1.0000 H2O - -llnl_gamma 3.0 - log_k 9.2792 - -delta_H 0 # Not possible to calculate enthalpy of reaction HAsO2 +H2AsO3- + H+ = HAsO2 + H2O + -llnl_gamma 3 + log_k 9.2792 + -delta_H 0 # Not possible to calculate enthalpy of reaction HAsO2 # Enthalpy of formation: -0 kcal/mol - -analytic 3.1290e+002 9.3052e-002 -6.5052e+003 -1.2510e+002 -1.1058e+002 + -analytic 3.129e+2 9.3052e-2 -6.5052e+3 -1.251e+2 -1.1058e+2 # -Range: 0-200 -1.0000 H2AsO4- + 1.0000 H+ + 1.0000 F- = HAsO3F- +1.0000 H2O - -llnl_gamma 4.0 - log_k +46.1158 - -delta_H 0 # Not possible to calculate enthalpy of reaction HAsO3F- +H2AsO4- + H+ + F- = HAsO3F- + H2O + -llnl_gamma 4 + log_k 46.1158 + -delta_H 0 # Not possible to calculate enthalpy of reaction HAsO3F- # Enthalpy of formation: -0 kcal/mol - -1.0000 H2AsO4- = HAsO4-- +1.0000 H+ - -llnl_gamma 4.0 - log_k -6.7583 - -delta_H 3.22168 kJ/mol # Calculated enthalpy of reaction HAsO4-2 + +H2AsO4- = HAsO4-2 + H+ + -llnl_gamma 4 + log_k -6.7583 + -delta_H 3.22168 kJ/mol # Calculated enthalpy of reaction HAsO4-2 # Enthalpy of formation: -216.62 kcal/mol - -analytic -8.4546e+001 -3.4630e-002 1.1829e+003 3.3997e+001 1.8483e+001 + -analytic -8.4546e+1 -3.463e-2 1.1829e+3 3.3997e+1 1.8483e+1 # -Range: 0-300 -3.0000 H+ + 2.0000 HS- + 1.0000 H2AsO3- = HAsS2 +3.0000 H2O - -llnl_gamma 3.0 - log_k +30.4803 - -delta_H 0 # Not possible to calculate enthalpy of reaction HAsS2 +3 H+ + 2 HS- + H2AsO3- = HAsS2 + 3 H2O + -llnl_gamma 3 + log_k 30.4803 + -delta_H 0 # Not possible to calculate enthalpy of reaction HAsS2 # Enthalpy of formation: -0 kcal/mol - -1.0000 H+ + 1.0000 BrO- = HBrO - -llnl_gamma 3.0 - log_k +8.3889 - -delta_H 0 # Not possible to calculate enthalpy of reaction HBrO + +H+ + BrO- = HBrO + -llnl_gamma 3 + log_k 8.3889 + -delta_H 0 # Not possible to calculate enthalpy of reaction HBrO # Enthalpy of formation: -0 kcal/mol - -1.0000 H+ + 1.0000 Cyanide- = HCyanide - -llnl_gamma 3.0 - log_k +9.2359 - -delta_H -43.5136 kJ/mol # Calculated enthalpy of reaction HCyanide + +H+ + Cyanide- = HCyanide + -llnl_gamma 3 + log_k 9.2359 + -delta_H -43.5136 kJ/mol # Calculated enthalpy of reaction HCyanide # Enthalpy of formation: 25.6 kcal/mol - -analytic 1.0536e+001 2.3105e-002 3.3038e+003 -7.7786e+000 5.1550e+001 + -analytic 1.0536e+1 2.3105e-2 3.3038e+3 -7.7786e+0 5.155e+1 # -Range: 0-300 -1.0000 H+ + 1.0000 Cl- = HCl - -llnl_gamma 3.0 - log_k -0.67 - -delta_H 0 # Not possible to calculate enthalpy of reaction HCl +H+ + Cl- = HCl + -llnl_gamma 3 + log_k -0.67 + -delta_H 0 # Not possible to calculate enthalpy of reaction HCl # Enthalpy of formation: -0 kcal/mol - -analytic 4.1893e+002 1.1103e-001 -1.1784e+004 -1.6697e+002 -1.8400e+002 + -analytic 4.1893e+2 1.1103e-1 -1.1784e+4 -1.6697e+2 -1.84e+2 # -Range: 0-300 -1.0000 H+ + 1.0000 ClO- = HClO - -llnl_gamma 3.0 - log_k +7.5692 - -delta_H 0 # Not possible to calculate enthalpy of reaction HClO +H+ + ClO- = HClO + -llnl_gamma 3 + log_k 7.5692 + -delta_H 0 # Not possible to calculate enthalpy of reaction HClO # Enthalpy of formation: -0 kcal/mol - -1.0000 H+ + 1.0000 ClO2- = HClO2 - -llnl_gamma 3.0 - log_k +3.1698 - -delta_H 0 # Not possible to calculate enthalpy of reaction HClO2 + +H+ + ClO2- = HClO2 + -llnl_gamma 3 + log_k 3.1698 + -delta_H 0 # Not possible to calculate enthalpy of reaction HClO2 # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Co++ = HCoO2- +3.0000 H+ - -llnl_gamma 4.0 - log_k -21.243 - -delta_H 0 # Not possible to calculate enthalpy of reaction HCoO2- + +2 H2O + Co+2 = HCoO2- + 3 H+ + -llnl_gamma 4 + log_k -21.243 + -delta_H 0 # Not possible to calculate enthalpy of reaction HCoO2- # Enthalpy of formation: -0 kcal/mol - -1.0000 H+ + 1.0000 CrO4-- = HCrO4- - -llnl_gamma 4.0 - log_k +6.4944 - -delta_H 2.9288 kJ/mol # Calculated enthalpy of reaction HCrO4- + +H+ + CrO4-2 = HCrO4- + -llnl_gamma 4 + log_k 6.4944 + -delta_H 2.9288 kJ/mol # Calculated enthalpy of reaction HCrO4- # Enthalpy of formation: -209.9 kcal/mol - -analytic 4.4944e+001 3.2740e-002 1.8400e+002 -1.9722e+001 2.8578e+000 + -analytic 4.4944e+1 3.274e-2 1.84e+2 -1.9722e+1 2.8578e+0 # -Range: 0-300 -1.0000 H+ + 1.0000 F- = HF - -llnl_gamma 3.0 - log_k +3.1681 - -delta_H 13.87 kJ/mol # Calculated enthalpy of reaction HF +H+ + F- = HF + -llnl_gamma 3 + log_k 3.1681 + -delta_H 13.87 kJ/mol # Calculated enthalpy of reaction HF # Enthalpy of formation: -76.835 kcal/mol - -analytic 8.6626e+001 3.2861e-002 -2.3026e+003 -3.4559e+001 -3.5956e+001 + -analytic 8.6626e+1 3.2861e-2 -2.3026e+3 -3.4559e+1 -3.5956e+1 # -Range: 0-300 -2.0000 F- + 1.0000 H+ = HF2- - -llnl_gamma 4.0 - log_k +2.5509 - -delta_H 20.7526 kJ/mol # Calculated enthalpy of reaction HF2- +2 F- + H+ = HF2- + -llnl_gamma 4 + log_k 2.5509 + -delta_H 20.7526 kJ/mol # Calculated enthalpy of reaction HF2- # Enthalpy of formation: -155.34 kcal/mol - -analytic 1.4359e+002 4.0866e-002 -4.6776e+003 -5.5574e+001 -7.3032e+001 + -analytic 1.4359e+2 4.0866e-2 -4.6776e+3 -5.5574e+1 -7.3032e+1 # -Range: 0-300 -1.0000 IO3- + 1.0000 H+ = HIO3 - -llnl_gamma 3.0 - log_k +0.4915 - -delta_H 0 # Not possible to calculate enthalpy of reaction HIO3 +IO3- + H+ = HIO3 + -llnl_gamma 3 + log_k 0.4915 + -delta_H 0 # Not possible to calculate enthalpy of reaction HIO3 # Enthalpy of formation: -0 kcal/mol - -1.0000 N3- + 1.0000 H+ = HN3 - -llnl_gamma 3.0 - log_k +4.7001 - -delta_H -15 kJ/mol # Calculated enthalpy of reaction HN3 + +N3- + H+ = HN3 + -llnl_gamma 3 + log_k 4.7001 + -delta_H -15 kJ/mol # Calculated enthalpy of reaction HN3 # Enthalpy of formation: 260.14 kJ/mol - -analytic 6.9976e+001 2.4359e-002 -7.1947e+002 -2.8339e+001 -1.2242e+001 + -analytic 6.9976e+1 2.4359e-2 -7.1947e+2 -2.8339e+1 -1.2242e+1 # -Range: 0-200 -1.0000 NO2- + 1.0000 H+ = HNO2 - -llnl_gamma 3.0 - log_k +3.2206 - -delta_H -14.782 kJ/mol # Calculated enthalpy of reaction HNO2 +NO2- + H+ = HNO2 + -llnl_gamma 3 + log_k 3.2206 + -delta_H -14.782 kJ/mol # Calculated enthalpy of reaction HNO2 # Enthalpy of formation: -119.382 kJ/mol - -analytic 1.9653e+000 -1.1603e-004 0.0000e+000 0.0000e+000 1.1569e+005 + -analytic 1.9653e+0 -1.1603e-4 0e+0 0e+0 1.1569e+5 # -Range: 0-200 -1.0000 NO3- + 1.0000 H+ = HNO3 - -llnl_gamma 3.0 - log_k -1.3025 - -delta_H 16.8155 kJ/mol # Calculated enthalpy of reaction HNO3 +NO3- + H+ = HNO3 + -llnl_gamma 3 + log_k -1.3025 + -delta_H 16.8155 kJ/mol # Calculated enthalpy of reaction HNO3 # Enthalpy of formation: -45.41 kcal/mol - -analytic 9.9744e+001 3.4866e-002 -3.0975e+003 -4.0830e+001 -4.8363e+001 + -analytic 9.9744e+1 3.4866e-2 -3.0975e+3 -4.083e+1 -4.8363e+1 # -Range: 0-300 -2.0000 HPO4-- + 1.0000 H+ = HP2O7--- +1.0000 H2O - -llnl_gamma 4.0 - log_k +5.4498 - -delta_H 23.3326 kJ/mol # Calculated enthalpy of reaction HP2O7-3 +2 HPO4-2 + H+ = HP2O7-3 + H2O + -llnl_gamma 4 + log_k 5.4498 + -delta_H 23.3326 kJ/mol # Calculated enthalpy of reaction HP2O7-3 # Enthalpy of formation: -2274.99 kJ/mol - -analytic 3.9159e+002 1.5438e-001 -8.7071e+003 -1.6283e+002 -1.3598e+002 + -analytic 3.9159e+2 1.5438e-1 -8.7071e+3 -1.6283e+2 -1.3598e+2 # -Range: 0-300 -2.0000 H+ + 1.0000 HPO4-- + 1.0000 F- = HPO3F- +1.0000 H2O - -llnl_gamma 4.0 - log_k +11.2988 - -delta_H 0 # Not possible to calculate enthalpy of reaction HPO3F- +2 H+ + HPO4-2 + F- = HPO3F- + H2O + -llnl_gamma 4 + log_k 11.2988 + -delta_H 0 # Not possible to calculate enthalpy of reaction HPO3F- # Enthalpy of formation: -0 kcal/mol - -1.0000 RuO4 + 1.0000 H2O = HRuO5- +1.0000 H+ - -llnl_gamma 4.0 - log_k -11.5244 - -delta_H 0 # Not possible to calculate enthalpy of reaction HRuO5- + +RuO4 + H2O = HRuO5- + H+ + -llnl_gamma 4 + log_k -11.5244 + -delta_H 0 # Not possible to calculate enthalpy of reaction HRuO5- # Enthalpy of formation: -0 kcal/mol - -1.0000 H+ + 1.0000 S2O3-- = HS2O3- - -llnl_gamma 4.0 - log_k 1.0139 - -delta_H 0 # Not possible to calculate enthalpy of reaction HS2O3- + +H+ + S2O3-2 = HS2O3- + -llnl_gamma 4 + log_k 1.0139 + -delta_H 0 # Not possible to calculate enthalpy of reaction HS2O3- # Enthalpy of formation: -0 kcal/mol - -1.0000 SO3-- + 1.0000 H+ = HSO3- - -llnl_gamma 4.0 - log_k +7.2054 - -delta_H 9.33032 kJ/mol # Calculated enthalpy of reaction HSO3- + +SO3-2 + H+ = HSO3- + -llnl_gamma 4 + log_k 7.2054 + -delta_H 9.33032 kJ/mol # Calculated enthalpy of reaction HSO3- # Enthalpy of formation: -149.67 kcal/mol - -analytic 5.5899e+001 3.3623e-002 -5.0120e+002 -2.3040e+001 -7.8373e+000 + -analytic 5.5899e+1 3.3623e-2 -5.012e+2 -2.304e+1 -7.8373e+0 # -Range: 0-300 -1.0000 SO4-- + 1.0000 H+ = HSO4- - -llnl_gamma 4.0 - log_k +1.9791 - -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HSO4- +SO4-2 + H+ = HSO4- + -llnl_gamma 4 + log_k 1.9791 + -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HSO4- # Enthalpy of formation: -212.5 kcal/mol - -analytic 4.9619e+001 3.0368e-002 -1.1558e+003 -2.1335e+001 -1.8051e+001 + -analytic 4.9619e+1 3.0368e-2 -1.1558e+3 -2.1335e+1 -1.8051e+1 # -Range: 0-300 -4.0000 HS- + 3.0000 H+ + 2.0000 Sb(OH)3 = HSb2S4- +6.0000 H2O - -llnl_gamma 4.0 - log_k +50.6100 - -delta_H 0 # Not possible to calculate enthalpy of reaction HSb2S4- +4 HS- + 3 H+ + 2 Sb(OH)3 = HSb2S4- + 6 H2O + -llnl_gamma 4 + log_k 50.61 + -delta_H 0 # Not possible to calculate enthalpy of reaction HSb2S4- # Enthalpy of formation: -0 kcal/mol - -analytic 1.7540e+002 8.2177e-002 1.0786e+004 -7.4874e+001 1.6826e+002 + -analytic 1.754e+2 8.2177e-2 1.0786e+4 -7.4874e+1 1.6826e+2 # -Range: 0-300 -1.0000 SeO3-- + 1.0000 H+ = HSeO3- - -llnl_gamma 4.0 - log_k +7.2861 - -delta_H -5.35552 kJ/mol # Calculated enthalpy of reaction HSeO3- +SeO3-2 + H+ = HSeO3- + -llnl_gamma 4 + log_k 7.2861 + -delta_H -5.35552 kJ/mol # Calculated enthalpy of reaction HSeO3- # Enthalpy of formation: -122.98 kcal/mol - -analytic 5.0427e+001 3.2250e-002 2.9603e+002 -2.1711e+001 4.6044e+000 + -analytic 5.0427e+1 3.225e-2 2.9603e+2 -2.1711e+1 4.6044e+0 # -Range: 0-300 -1.0000 SeO4-- + 1.0000 H+ = HSeO4- - -llnl_gamma 4.0 - log_k +1.9058 - -delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction HSeO4- +SeO4-2 + H+ = HSeO4- + -llnl_gamma 4 + log_k 1.9058 + -delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction HSeO4- # Enthalpy of formation: -139 kcal/mol - -analytic 1.4160e+002 3.9801e-002 -4.5392e+003 -5.5088e+001 -7.0872e+001 + -analytic 1.416e+2 3.9801e-2 -4.5392e+3 -5.5088e+1 -7.0872e+1 # -Range: 0-300 -1.0000 SiO2 + 1.0000 H2O = HSiO3- +1.0000 H+ - -llnl_gamma 4.0 - log_k -9.9525 - -delta_H 25.991 kJ/mol # Calculated enthalpy of reaction HSiO3- +SiO2 + H2O = HSiO3- + H+ + -llnl_gamma 4 + log_k -9.9525 + -delta_H 25.991 kJ/mol # Calculated enthalpy of reaction HSiO3- # Enthalpy of formation: -271.88 kcal/mol - -analytic 6.4211e+001 -2.4872e-002 -1.2707e+004 -1.4681e+001 1.0853e+006 + -analytic 6.4211e+1 -2.4872e-2 -1.2707e+4 -1.4681e+1 1.0853e+6 # -Range: 0-300 -1.0000 TcO4-- + 1.0000 H+ = HTcO4- - -llnl_gamma 4.0 - log_k +8.7071 - -delta_H 0 # Not possible to calculate enthalpy of reaction HTcO4- +TcO4-2 + H+ = HTcO4- + -llnl_gamma 4 + log_k 8.7071 + -delta_H 0 # Not possible to calculate enthalpy of reaction HTcO4- # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 VO2+ = HVO4-- +3.0000 H+ - -llnl_gamma 4.0 - log_k -15.1553 - -delta_H 0 # Not possible to calculate enthalpy of reaction HVO4-2 + +2 H2O + VO2+ = HVO4-2 + 3 H+ + -llnl_gamma 4 + log_k -15.1553 + -delta_H 0 # Not possible to calculate enthalpy of reaction HVO4-2 # Enthalpy of formation: -0 kcal/mol - -analytic -7.0660e+001 -5.2457e-002 -3.5380e+003 3.3534e+001 -5.5186e+001 + -analytic -7.066e+1 -5.2457e-2 -3.538e+3 3.3534e+1 -5.5186e+1 # -Range: 0-300 -5.0000 H2O + 1.0000 Hf++++ = Hf(OH)5- +5.0000 H+ - -llnl_gamma 4.0 - log_k -17.1754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(OH)5- +5 H2O + Hf+4 = Hf(OH)5- + 5 H+ + -llnl_gamma 4 + log_k -17.1754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(OH)5- # Enthalpy of formation: -0 kcal/mol - -1.0000 Hf++++ + 1.0000 H2O = HfOH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -0.2951 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfOH+3 + +Hf+4 + H2O = HfOH+3 + H+ + -llnl_gamma 5 + log_k -0.2951 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfOH+3 # Enthalpy of formation: -0 kcal/mol - -2.0000 HAcetate + 1.0000 Hg++ = Hg(Acetate)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -2.6242 - -delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Hg(Acetate)2 + +2 HAcetate + Hg+2 = Hg(Acetate)2 + 2 H+ + -llnl_gamma 3 + log_k -2.6242 + -delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Hg(Acetate)2 # Enthalpy of formation: -198.78 kcal/mol - -analytic -2.1959e+001 2.7774e-003 -3.2500e+003 7.7351e+000 9.1508e+005 + -analytic -2.1959e+1 2.7774e-3 -3.25e+3 7.7351e+0 9.1508e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Hg++ = Hg(Acetate)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -4.3247 - -delta_H -59.7057 kJ/mol # Calculated enthalpy of reaction Hg(Acetate)3- +3 HAcetate + Hg+2 = Hg(Acetate)3- + 3 H+ + -llnl_gamma 4 + log_k -4.3247 + -delta_H -59.7057 kJ/mol # Calculated enthalpy of reaction Hg(Acetate)3- # Enthalpy of formation: -321.9 kcal/mol - -analytic 2.1656e+001 -2.0392e-003 -1.2866e+004 -3.2932e+000 2.3073e+006 + -analytic 2.1656e+1 -2.0392e-3 -1.2866e+4 -3.2932e+0 2.3073e+6 # -Range: 0-300 -1.0000 Hg++ + 1.0000 HAcetate = HgAcetate+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -0.4691 - -delta_H -16.5686 kJ/mol # Calculated enthalpy of reaction HgAcetate+ +Hg+2 + HAcetate = HgAcetate+ + H+ + -llnl_gamma 4 + log_k -0.4691 + -delta_H -16.5686 kJ/mol # Calculated enthalpy of reaction HgAcetate+ # Enthalpy of formation: -79.39 kcal/mol - -analytic -1.6355e+001 1.9446e-003 -2.6676e+002 5.1978e+000 2.9805e+005 + -analytic -1.6355e+1 1.9446e-3 -2.6676e+2 5.1978e+0 2.9805e+5 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Ho+++ = Ho(Acetate)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.9844 - -delta_H -28.1583 kJ/mol # Calculated enthalpy of reaction Ho(Acetate)2+ +2 HAcetate + Ho+3 = Ho(Acetate)2+ + 2 H+ + -llnl_gamma 4 + log_k -4.9844 + -delta_H -28.1583 kJ/mol # Calculated enthalpy of reaction Ho(Acetate)2+ # Enthalpy of formation: -407.93 kcal/mol - -analytic -2.7925e+001 2.5599e-003 -1.4779e+003 8.0785e+000 6.3736e+005 + -analytic -2.7925e+1 2.5599e-3 -1.4779e+3 8.0785e+0 6.3736e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Ho+++ = Ho(Acetate)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.3783 - -delta_H -47.5721 kJ/mol # Calculated enthalpy of reaction Ho(Acetate)3 +3 HAcetate + Ho+3 = Ho(Acetate)3 + 3 H+ + -llnl_gamma 3 + log_k -8.3783 + -delta_H -47.5721 kJ/mol # Calculated enthalpy of reaction Ho(Acetate)3 # Enthalpy of formation: -528.67 kcal/mol - -analytic -6.5547e+001 -1.1963e-004 -1.8887e+002 1.9796e+001 7.9041e+005 + -analytic -6.5547e+1 -1.1963e-4 -1.8887e+2 1.9796e+1 7.9041e+5 # -Range: 0-300 -2.0000 HCO3- + 1.0000 Ho+++ = Ho(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.3576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(CO3)2- +2 HCO3- + Ho+3 = Ho(CO3)2- + 2 H+ + -llnl_gamma 4 + log_k -7.3576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(CO3)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Ho+++ = Ho(HPO4)2- - -llnl_gamma 4.0 - log_k +9.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(HPO4)2- + +2 HPO4-2 + Ho+3 = Ho(HPO4)2- + -llnl_gamma 4 + log_k 9.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(HPO4)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Ho+++ = Ho(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.3437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(PO4)2-3 + +2 HPO4-2 + Ho+3 = Ho(PO4)2-3 + 2 H+ + -llnl_gamma 4 + log_k -3.3437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(PO4)2-3 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Ho+++ = Ho(SO4)2- - -llnl_gamma 4.0 - log_k +4.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(SO4)2- + +2 SO4-2 + Ho+3 = Ho(SO4)2- + -llnl_gamma 4 + log_k 4.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(SO4)2- # Enthalpy of formation: -0 kcal/mol - -1.0000 Ho+++ + 1.0000 HAcetate = HoAcetate++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.1184 - -delta_H -14.3093 kJ/mol # Calculated enthalpy of reaction HoAcetate+2 + +Ho+3 + HAcetate = HoAcetate+2 + H+ + -llnl_gamma 4.5 + log_k -2.1184 + -delta_H -14.3093 kJ/mol # Calculated enthalpy of reaction HoAcetate+2 # Enthalpy of formation: -288.52 kcal/mol - -analytic -1.8265e+001 1.0753e-003 -6.0695e+002 5.7211e+000 3.3055e+005 + -analytic -1.8265e+1 1.0753e-3 -6.0695e+2 5.7211e+0 3.3055e+5 # -Range: 0-300 -1.0000 Ho+++ + 1.0000 HCO3- = HoCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.2591 - -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction HoCO3+ +Ho+3 + HCO3- = HoCO3+ + H+ + -llnl_gamma 4 + log_k -2.2591 + -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction HoCO3+ # Enthalpy of formation: -312.6 kcal/mol - -analytic 2.3773e+002 5.4448e-002 -6.9916e+003 -9.4063e+001 -1.0917e+002 + -analytic 2.3773e+2 5.4448e-2 -6.9916e+3 -9.4063e+1 -1.0917e+2 # -Range: 0-300 -1.0000 Ho+++ + 1.0000 Cl- = HoCl++ - -llnl_gamma 4.5 - log_k +0.2353 - -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction HoCl+2 +Ho+3 + Cl- = HoCl+2 + -llnl_gamma 4.5 + log_k 0.2353 + -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction HoCl+2 # Enthalpy of formation: -205.6 kcal/mol - -analytic 7.3746e+001 3.7733e-002 -1.5627e+003 -3.2126e+001 -2.4407e+001 + -analytic 7.3746e+1 3.7733e-2 -1.5627e+3 -3.2126e+1 -2.4407e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Ho+++ = HoCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 17.8489 kJ/mol # Calculated enthalpy of reaction HoCl2+ +2 Cl- + Ho+3 = HoCl2+ + -llnl_gamma 4 + log_k -0.0425 + -delta_H 17.8489 kJ/mol # Calculated enthalpy of reaction HoCl2+ # Enthalpy of formation: -244.6 kcal/mol - -analytic 1.9928e+002 7.9025e-002 -4.7775e+003 -8.3582e+001 -7.4607e+001 + -analytic 1.9928e+2 7.9025e-2 -4.7775e+3 -8.3582e+1 -7.4607e+1 # -Range: 0-300 -3.0000 Cl- + 1.0000 Ho+++ = HoCl3 - -llnl_gamma 3.0 - log_k -0.4669 - -delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction HoCl3 +3 Cl- + Ho+3 = HoCl3 + -llnl_gamma 3 + log_k -0.4669 + -delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction HoCl3 # Enthalpy of formation: -286.4 kcal/mol - -analytic 3.8608e+002 1.2638e-001 -9.8339e+003 -1.5809e+002 -1.5356e+002 + -analytic 3.8608e+2 1.2638e-1 -9.8339e+3 -1.5809e+2 -1.5356e+2 # -Range: 0-300 -4.0000 Cl- + 1.0000 Ho+++ = HoCl4- - -llnl_gamma 4.0 - log_k -0.8913 - -delta_H -12.4181 kJ/mol # Calculated enthalpy of reaction HoCl4- +4 Cl- + Ho+3 = HoCl4- + -llnl_gamma 4 + log_k -0.8913 + -delta_H -12.4181 kJ/mol # Calculated enthalpy of reaction HoCl4- # Enthalpy of formation: -331.7 kcal/mol - -analytic 4.2179e+002 1.2576e-001 -1.0495e+004 -1.7172e+002 -1.6388e+002 + -analytic 4.2179e+2 1.2576e-1 -1.0495e+4 -1.7172e+2 -1.6388e+2 # -Range: 0-300 -1.0000 Ho+++ + 1.0000 F- = HoF++ - -llnl_gamma 4.5 - log_k +4.7352 - -delta_H 22.3844 kJ/mol # Calculated enthalpy of reaction HoF+2 +Ho+3 + F- = HoF+2 + -llnl_gamma 4.5 + log_k 4.7352 + -delta_H 22.3844 kJ/mol # Calculated enthalpy of reaction HoF+2 # Enthalpy of formation: -243.8 kcal/mol - -analytic 9.5294e+001 4.1702e-002 -2.4460e+003 -3.8296e+001 -3.8195e+001 + -analytic 9.5294e+1 4.1702e-2 -2.446e+3 -3.8296e+1 -3.8195e+1 # -Range: 0-300 -2.0000 F- + 1.0000 Ho+++ = HoF2+ - -llnl_gamma 4.0 - log_k +8.2976 - -delta_H 11.7152 kJ/mol # Calculated enthalpy of reaction HoF2+ +2 F- + Ho+3 = HoF2+ + -llnl_gamma 4 + log_k 8.2976 + -delta_H 11.7152 kJ/mol # Calculated enthalpy of reaction HoF2+ # Enthalpy of formation: -326.5 kcal/mol - -analytic 2.2330e+002 8.3497e-002 -4.9105e+003 -9.0272e+001 -7.6690e+001 + -analytic 2.233e+2 8.3497e-2 -4.9105e+3 -9.0272e+1 -7.669e+1 # -Range: 0-300 -3.0000 F- + 1.0000 Ho+++ = HoF3 - -llnl_gamma 3.0 - log_k +10.9071 - -delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction HoF3 +3 F- + Ho+3 = HoF3 + -llnl_gamma 3 + log_k 10.9071 + -delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction HoF3 # Enthalpy of formation: -412.5 kcal/mol - -analytic 4.1587e+002 1.3308e-001 -9.2193e+003 -1.6717e+002 -1.4398e+002 + -analytic 4.1587e+2 1.3308e-1 -9.2193e+3 -1.6717e+2 -1.4398e+2 # -Range: 0-300 -4.0000 F- + 1.0000 Ho+++ = HoF4- - -llnl_gamma 4.0 - log_k +13.0035 - -delta_H -57.7392 kJ/mol # Calculated enthalpy of reaction HoF4- +4 F- + Ho+3 = HoF4- + -llnl_gamma 4 + log_k 13.0035 + -delta_H -57.7392 kJ/mol # Calculated enthalpy of reaction HoF4- # Enthalpy of formation: -503.4 kcal/mol - -analytic 4.4575e+002 1.3182e-001 -8.5485e+003 -1.7916e+002 -1.3352e+002 + -analytic 4.4575e+2 1.3182e-1 -8.5485e+3 -1.7916e+2 -1.3352e+2 # -Range: 0-300 -1.0000 Ho+++ + 1.0000 HPO4-- + 1.0000 H+ = HoH2PO4++ - -llnl_gamma 4.5 - log_k +9.4484 - -delta_H -17.9284 kJ/mol # Calculated enthalpy of reaction HoH2PO4+2 +Ho+3 + HPO4-2 + H+ = HoH2PO4+2 + -llnl_gamma 4.5 + log_k 9.4484 + -delta_H -17.9284 kJ/mol # Calculated enthalpy of reaction HoH2PO4+2 # Enthalpy of formation: -482.1 kcal/mol - -analytic 1.0273e+002 6.3161e-002 5.5160e+002 -4.6035e+001 8.5766e+000 + -analytic 1.0273e+2 6.3161e-2 5.516e+2 -4.6035e+1 8.5766e+0 # -Range: 0-300 -1.0000 Ho+++ + 1.0000 HCO3- = HoHCO3++ - -llnl_gamma 4.5 - log_k +1.6991 - -delta_H 7.52283 kJ/mol # Calculated enthalpy of reaction HoHCO3+2 +Ho+3 + HCO3- = HoHCO3+2 + -llnl_gamma 4.5 + log_k 1.6991 + -delta_H 7.52283 kJ/mol # Calculated enthalpy of reaction HoHCO3+2 # Enthalpy of formation: -332.1 kcal/mol - -analytic 3.3420e+001 3.1394e-002 1.9804e+002 -1.6859e+001 3.0801e+000 + -analytic 3.342e+1 3.1394e-2 1.9804e+2 -1.6859e+1 3.0801e+0 # -Range: 0-300 -1.0000 Ho+++ + 1.0000 HPO4-- = HoHPO4+ - -llnl_gamma 4.0 - log_k +5.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction HoHPO4+ +Ho+3 + HPO4-2 = HoHPO4+ + -llnl_gamma 4 + log_k 5.8 + -delta_H 0 # Not possible to calculate enthalpy of reaction HoHPO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 Ho+++ = HoNO3++ - -llnl_gamma 4.5 - log_k +0.2148 - -delta_H -30.0035 kJ/mol # Calculated enthalpy of reaction HoNO3+2 + +NO3- + Ho+3 = HoNO3+2 + -llnl_gamma 4.5 + log_k 0.2148 + -delta_H -30.0035 kJ/mol # Calculated enthalpy of reaction HoNO3+2 # Enthalpy of formation: -225.6 kcal/mol - -analytic 1.1069e+001 2.5142e-002 2.3943e+003 -1.0650e+001 3.7358e+001 + -analytic 1.1069e+1 2.5142e-2 2.3943e+3 -1.065e+1 3.7358e+1 # -Range: 0-300 -1.0000 Ho+++ + 1.0000 H2O = HoO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -16.0438 - -delta_H 108.437 kJ/mol # Calculated enthalpy of reaction HoO+ +Ho+3 + H2O = HoO+ + 2 H+ + -llnl_gamma 4 + log_k -16.0438 + -delta_H 108.437 kJ/mol # Calculated enthalpy of reaction HoO+ # Enthalpy of formation: -211.4 kcal/mol - -analytic 1.9152e+002 3.0627e-002 -1.3817e+004 -6.8846e+001 -2.1565e+002 + -analytic 1.9152e+2 3.0627e-2 -1.3817e+4 -6.8846e+1 -2.1565e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Ho+++ = HoO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -33.4804 - -delta_H 274.613 kJ/mol # Calculated enthalpy of reaction HoO2- +2 H2O + Ho+3 = HoO2- + 4 H+ + -llnl_gamma 4 + log_k -33.4804 + -delta_H 274.613 kJ/mol # Calculated enthalpy of reaction HoO2- # Enthalpy of formation: -240 kcal/mol - -analytic 1.7987e+002 1.2731e-002 -2.0007e+004 -6.0642e+001 -3.1224e+002 + -analytic 1.7987e+2 1.2731e-2 -2.0007e+4 -6.0642e+1 -3.1224e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Ho+++ = HoO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -24.5377 - -delta_H 216.873 kJ/mol # Calculated enthalpy of reaction HoO2H +2 H2O + Ho+3 = HoO2H + 3 H+ + -llnl_gamma 3 + log_k -24.5377 + -delta_H 216.873 kJ/mol # Calculated enthalpy of reaction HoO2H # Enthalpy of formation: -253.8 kcal/mol - -analytic 3.3877e+002 4.6282e-002 -2.2925e+004 -1.2133e+002 -3.5782e+002 + -analytic 3.3877e+2 4.6282e-2 -2.2925e+4 -1.2133e+2 -3.5782e+2 # -Range: 0-300 -1.0000 Ho+++ + 1.0000 H2O = HoOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.7609 - -delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction HoOH+2 +Ho+3 + H2O = HoOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.7609 + -delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction HoOH+2 # Enthalpy of formation: -219 kcal/mol - -analytic 7.1326e+001 1.2657e-002 -6.2461e+003 -2.5018e+001 -9.7485e+001 + -analytic 7.1326e+1 1.2657e-2 -6.2461e+3 -2.5018e+1 -9.7485e+1 # -Range: 0-300 -1.0000 Ho+++ + 1.0000 HPO4-- = HoPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k +0.2782 - -delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4 +Ho+3 + HPO4-2 = HoPO4 + H+ + -llnl_gamma 3 + log_k 0.2782 + -delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Ho+++ = HoSO4+ - -llnl_gamma 4.0 - log_k +3.5697 - -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HoSO4+ + +SO4-2 + Ho+3 = HoSO4+ + -llnl_gamma 4 + log_k 3.5697 + -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HoSO4+ # Enthalpy of formation: -381.5 kcal/mol - -analytic 3.0709e+002 8.6579e-002 -9.0693e+003 -1.2078e+002 -1.4161e+002 + -analytic 3.0709e+2 8.6579e-2 -9.0693e+3 -1.2078e+2 -1.4161e+2 # -Range: 0-300 -2.0000 HAcetate + 1.0000 K+ = K(Acetate)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -10.2914 - -delta_H -1.79912 kJ/mol # Calculated enthalpy of reaction K(Acetate)2- +2 HAcetate + K+ = K(Acetate)2- + 2 H+ + -llnl_gamma 4 + log_k -10.2914 + -delta_H -1.79912 kJ/mol # Calculated enthalpy of reaction K(Acetate)2- # Enthalpy of formation: -292.9 kcal/mol - -analytic -2.3036e+002 -4.6369e-002 7.0305e+003 8.4997e+001 1.0977e+002 + -analytic -2.3036e+2 -4.6369e-2 7.0305e+3 8.4997e+1 1.0977e+2 # -Range: 0-300 -1.0000 K+ + 1.0000 Br- = KBr - -llnl_gamma 3.0 - log_k -1.7372 - -delta_H 12.5102 kJ/mol # Calculated enthalpy of reaction KBr +K+ + Br- = KBr + -llnl_gamma 3 + log_k -1.7372 + -delta_H 12.5102 kJ/mol # Calculated enthalpy of reaction KBr # Enthalpy of formation: -86.32 kcal/mol - -analytic 1.1320e+002 3.4227e-002 -3.6401e+003 -4.5633e+001 -5.6833e+001 + -analytic 1.132e+2 3.4227e-2 -3.6401e+3 -4.5633e+1 -5.6833e+1 # -Range: 0-300 -1.0000 K+ + 1.0000 HAcetate = KAcetate +1.0000 H+ - -llnl_gamma 3.0 - log_k -5.0211 - -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction KAcetate +K+ + HAcetate = KAcetate + H+ + -llnl_gamma 3 + log_k -5.0211 + -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction KAcetate # Enthalpy of formation: -175.22 kcal/mol - -analytic -2.6676e-001 -3.2675e-003 -1.7143e+003 -7.1907e-003 1.7726e+005 + -analytic -2.6676e-1 -3.2675e-3 -1.7143e+3 -7.1907e-3 1.7726e+5 # -Range: 0-300 -1.0000 K+ + 1.0000 Cl- = KCl - -llnl_gamma 3.0 - log_k -1.4946 - -delta_H 14.1963 kJ/mol # Calculated enthalpy of reaction KCl +K+ + Cl- = KCl + -llnl_gamma 3 + log_k -1.4946 + -delta_H 14.1963 kJ/mol # Calculated enthalpy of reaction KCl # Enthalpy of formation: -96.81 kcal/mol - -analytic 1.3650e+002 3.8405e-002 -4.4014e+003 -5.4421e+001 -6.8721e+001 + -analytic 1.365e+2 3.8405e-2 -4.4014e+3 -5.4421e+1 -6.8721e+1 # -Range: 0-300 -1.0000 K+ + 1.0000 HPO4-- = KHPO4- - -llnl_gamma 4.0 - log_k +0.7800 - -delta_H 0 # Not possible to calculate enthalpy of reaction KHPO4- +K+ + HPO4-2 = KHPO4- + -llnl_gamma 4 + log_k 0.78 + -delta_H 0 # Not possible to calculate enthalpy of reaction KHPO4- # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 K+ + 1.0000 H+ = KHSO4 - -llnl_gamma 3.0 - log_k +0.8136 - -delta_H 29.8319 kJ/mol # Calculated enthalpy of reaction KHSO4 + +SO4-2 + K+ + H+ = KHSO4 + -llnl_gamma 3 + log_k 0.8136 + -delta_H 29.8319 kJ/mol # Calculated enthalpy of reaction KHSO4 # Enthalpy of formation: -270.54 kcal/mol - -analytic 1.2620e+002 5.7349e-002 -3.3670e+003 -5.3003e+001 -5.2576e+001 + -analytic 1.262e+2 5.7349e-2 -3.367e+3 -5.3003e+1 -5.2576e+1 # -Range: 0-300 -1.0000 K+ + 1.0000 I- = KI - -llnl_gamma 3.0 - log_k -1.598 - -delta_H 9.16296 kJ/mol # Calculated enthalpy of reaction KI +K+ + I- = KI + -llnl_gamma 3 + log_k -1.598 + -delta_H 9.16296 kJ/mol # Calculated enthalpy of reaction KI # Enthalpy of formation: -71.68 kcal/mol - -analytic 1.0816e+002 3.3683e-002 -3.2143e+003 -4.4054e+001 -5.0187e+001 + -analytic 1.0816e+2 3.3683e-2 -3.2143e+3 -4.4054e+1 -5.0187e+1 # -Range: 0-300 -1.0000 K+ + 1.0000 H2O = KOH +1.0000 H+ - -llnl_gamma 3.0 - log_k -14.46 - -delta_H 0 # Not possible to calculate enthalpy of reaction KOH +K+ + H2O = KOH + H+ + -llnl_gamma 3 + log_k -14.46 + -delta_H 0 # Not possible to calculate enthalpy of reaction KOH # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 K+ = KP2O7--- +1.0000 H2O - -llnl_gamma 4.0 - log_k -1.4286 - -delta_H 34.1393 kJ/mol # Calculated enthalpy of reaction KP2O7-3 + +2 HPO4-2 + K+ = KP2O7-3 + H2O + -llnl_gamma 4 + log_k -1.4286 + -delta_H 34.1393 kJ/mol # Calculated enthalpy of reaction KP2O7-3 # Enthalpy of formation: -2516.36 kJ/mol - -analytic 4.1930e+002 1.4676e-001 -1.1169e+004 -1.7255e+002 -1.7441e+002 + -analytic 4.193e+2 1.4676e-1 -1.1169e+4 -1.7255e+2 -1.7441e+2 # -Range: 0-300 -1.0000 SO4-- + 1.0000 K+ = KSO4- - -llnl_gamma 4.0 - log_k +0.8796 - -delta_H 2.88696 kJ/mol # Calculated enthalpy of reaction KSO4- +SO4-2 + K+ = KSO4- + -llnl_gamma 4 + log_k 0.8796 + -delta_H 2.88696 kJ/mol # Calculated enthalpy of reaction KSO4- # Enthalpy of formation: -276.98 kcal/mol - -analytic 9.9073e+001 3.7817e-002 -2.1628e+003 -4.1297e+001 -3.3779e+001 + -analytic 9.9073e+1 3.7817e-2 -2.1628e+3 -4.1297e+1 -3.3779e+1 # -Range: 0-300 -2.0000 HAcetate + 1.0000 La+++ = La(Acetate)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -5.3949 - -delta_H -23.1375 kJ/mol # Calculated enthalpy of reaction La(Acetate)2+ +2 HAcetate + La+3 = La(Acetate)2+ + 2 H+ + -llnl_gamma 4 + log_k -5.3949 + -delta_H -23.1375 kJ/mol # Calculated enthalpy of reaction La(Acetate)2+ # Enthalpy of formation: -407.33 kcal/mol - -analytic -1.2805e+001 2.8482e-003 -2.2521e+003 2.9108e+000 6.1659e+005 + -analytic -1.2805e+1 2.8482e-3 -2.2521e+3 2.9108e+0 6.1659e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 La+++ = La(Acetate)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.5982 - -delta_H -41.9237 kJ/mol # Calculated enthalpy of reaction La(Acetate)3 +3 HAcetate + La+3 = La(Acetate)3 + 3 H+ + -llnl_gamma 3 + log_k -8.5982 + -delta_H -41.9237 kJ/mol # Calculated enthalpy of reaction La(Acetate)3 # Enthalpy of formation: -527.92 kcal/mol - -analytic -3.3456e+001 1.2371e-003 -1.5978e+003 8.6343e+000 7.5717e+005 + -analytic -3.3456e+1 1.2371e-3 -1.5978e+3 8.6343e+0 7.5717e+5 # -Range: 0-300 -2.0000 HCO3- + 1.0000 La+++ = La(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -8.8576 - -delta_H 0 # Not possible to calculate enthalpy of reaction La(CO3)2- +2 HCO3- + La+3 = La(CO3)2- + 2 H+ + -llnl_gamma 4 + log_k -8.8576 + -delta_H 0 # Not possible to calculate enthalpy of reaction La(CO3)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 La+++ = La(HPO4)2- - -llnl_gamma 4.0 - log_k +8.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction La(HPO4)2- + +2 HPO4-2 + La+3 = La(HPO4)2- + -llnl_gamma 4 + log_k 8.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction La(HPO4)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 La+++ = La(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.0437 - -delta_H 0 # Not possible to calculate enthalpy of reaction La(PO4)2-3 + +2 HPO4-2 + La+3 = La(PO4)2-3 + 2 H+ + -llnl_gamma 4 + log_k -7.0437 + -delta_H 0 # Not possible to calculate enthalpy of reaction La(PO4)2-3 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 La+++ = La(SO4)2- - -llnl_gamma 4.0 - log_k +5.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction La(SO4)2- + +2 SO4-2 + La+3 = La(SO4)2- + -llnl_gamma 4 + log_k 5.1 + -delta_H 0 # Not possible to calculate enthalpy of reaction La(SO4)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 La+++ + 2.0000 H2O = La2(OH)2++++ +2.0000 H+ - -llnl_gamma 5.5 - log_k -22.9902 - -delta_H 0 # Not possible to calculate enthalpy of reaction La2(OH)2+4 + +2 La+3 + 2 H2O = La2(OH)2+4 + 2 H+ + -llnl_gamma 5.5 + log_k -22.9902 + -delta_H 0 # Not possible to calculate enthalpy of reaction La2(OH)2+4 # Enthalpy of formation: -0 kcal/mol - -9.0000 H2O + 5.0000 La+++ = La5(OH)9+6 +9.0000 H+ - -llnl_gamma 6.0 - log_k -71.1557 - -delta_H 0 # Not possible to calculate enthalpy of reaction La5(OH)9+6 + +9 H2O + 5 La+3 = La5(OH)9+6 + 9 H+ + -llnl_gamma 6 + log_k -71.1557 + -delta_H 0 # Not possible to calculate enthalpy of reaction La5(OH)9+6 # Enthalpy of formation: -0 kcal/mol - -1.0000 La+++ + 1.0000 HAcetate = LaAcetate++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.2063 - -delta_H -12.5938 kJ/mol # Calculated enthalpy of reaction LaAcetate+2 + +La+3 + HAcetate = LaAcetate+2 + H+ + -llnl_gamma 4.5 + log_k -2.2063 + -delta_H -12.5938 kJ/mol # Calculated enthalpy of reaction LaAcetate+2 # Enthalpy of formation: -288.71 kcal/mol - -analytic -1.0803e+001 8.5239e-004 -1.1143e+003 3.3273e+000 3.4305e+005 + -analytic -1.0803e+1 8.5239e-4 -1.1143e+3 3.3273e+0 3.4305e+5 # -Range: 0-300 -1.0000 La+++ + 1.0000 HCO3- = LaCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.212 - -delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction LaCO3+ +La+3 + HCO3- = LaCO3+ + H+ + -llnl_gamma 4 + log_k -3.212 + -delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction LaCO3+ # Enthalpy of formation: -313.1 kcal/mol - -analytic 2.3046e+002 5.2419e-002 -7.1063e+003 -9.1109e+001 -1.1095e+002 + -analytic 2.3046e+2 5.2419e-2 -7.1063e+3 -9.1109e+1 -1.1095e+2 # -Range: 0-300 -1.0000 La+++ + 1.0000 Cl- = LaCl++ - -llnl_gamma 4.5 - log_k +0.3086 - -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction LaCl+2 +La+3 + Cl- = LaCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction LaCl+2 # Enthalpy of formation: -206.1 kcal/mol - -analytic 7.5802e+001 3.6641e-002 -1.7234e+003 -3.2578e+001 -2.6914e+001 + -analytic 7.5802e+1 3.6641e-2 -1.7234e+3 -3.2578e+1 -2.6914e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 La+++ = LaCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 19.1041 kJ/mol # Calculated enthalpy of reaction LaCl2+ +2 Cl- + La+3 = LaCl2+ + -llnl_gamma 4 + log_k -0.0425 + -delta_H 19.1041 kJ/mol # Calculated enthalpy of reaction LaCl2+ # Enthalpy of formation: -244.9 kcal/mol - -analytic 2.1632e+002 7.9274e-002 -5.5883e+003 -8.9400e+001 -8.7264e+001 + -analytic 2.1632e+2 7.9274e-2 -5.5883e+3 -8.94e+1 -8.7264e+1 # -Range: 0-300 -3.0000 Cl- + 1.0000 La+++ = LaCl3 - -llnl_gamma 3.0 - log_k -0.3936 - -delta_H 12.5478 kJ/mol # Calculated enthalpy of reaction LaCl3 +3 Cl- + La+3 = LaCl3 + -llnl_gamma 3 + log_k -0.3936 + -delta_H 12.5478 kJ/mol # Calculated enthalpy of reaction LaCl3 # Enthalpy of formation: -286.4 kcal/mol - -analytic 4.2210e+002 1.2792e-001 -1.1444e+004 -1.7062e+002 -1.7869e+002 + -analytic 4.221e+2 1.2792e-1 -1.1444e+4 -1.7062e+2 -1.7869e+2 # -Range: 0-300 -4.0000 Cl- + 1.0000 La+++ = LaCl4- - -llnl_gamma 4.0 - log_k -0.818 - -delta_H -7.81571 kJ/mol # Calculated enthalpy of reaction LaCl4- +4 Cl- + La+3 = LaCl4- + -llnl_gamma 4 + log_k -0.818 + -delta_H -7.81571 kJ/mol # Calculated enthalpy of reaction LaCl4- # Enthalpy of formation: -331.2 kcal/mol - -analytic 4.8802e+002 1.3053e-001 -1.3344e+004 -1.9518e+002 -2.0836e+002 + -analytic 4.8802e+2 1.3053e-1 -1.3344e+4 -1.9518e+2 -2.0836e+2 # -Range: 0-300 -1.0000 La+++ + 1.0000 F- = LaF++ - -llnl_gamma 4.5 - log_k +3.8556 - -delta_H 26.5684 kJ/mol # Calculated enthalpy of reaction LaF+2 +La+3 + F- = LaF+2 + -llnl_gamma 4.5 + log_k 3.8556 + -delta_H 26.5684 kJ/mol # Calculated enthalpy of reaction LaF+2 # Enthalpy of formation: -243.4 kcal/mol - -analytic 9.6765e+001 4.0513e-002 -2.8042e+003 -3.8617e+001 -4.3785e+001 + -analytic 9.6765e+1 4.0513e-2 -2.8042e+3 -3.8617e+1 -4.3785e+1 # -Range: 0-300 -2.0000 F- + 1.0000 La+++ = LaF2+ - -llnl_gamma 4.0 - log_k +6.6850 - -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction LaF2+ +2 F- + La+3 = LaF2+ + -llnl_gamma 4 + log_k 6.685 + -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction LaF2+ # Enthalpy of formation: -325.2 kcal/mol - -analytic 2.3923e+002 8.3559e-002 -6.0536e+003 -9.5821e+001 -9.4531e+001 + -analytic 2.3923e+2 8.3559e-2 -6.0536e+3 -9.5821e+1 -9.4531e+1 # -Range: 0-300 -3.0000 F- + 1.0000 La+++ = LaF3 - -llnl_gamma 3.0 - log_k +8.7081 - -delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction LaF3 +3 F- + La+3 = LaF3 + -llnl_gamma 3 + log_k 8.7081 + -delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction LaF3 # Enthalpy of formation: -410.2 kcal/mol - -analytic 4.5123e+002 1.3460e-001 -1.1334e+004 -1.7967e+002 -1.7699e+002 + -analytic 4.5123e+2 1.346e-1 -1.1334e+4 -1.7967e+2 -1.7699e+2 # -Range: 0-300 -4.0000 F- + 1.0000 La+++ = LaF4- - -llnl_gamma 4.0 - log_k +10.3647 - -delta_H -41.4216 kJ/mol # Calculated enthalpy of reaction LaF4- +4 F- + La+3 = LaF4- + -llnl_gamma 4 + log_k 10.3647 + -delta_H -41.4216 kJ/mol # Calculated enthalpy of reaction LaF4- # Enthalpy of formation: -500.1 kcal/mol - -analytic 5.0747e+002 1.3563e-001 -1.1903e+004 -2.0108e+002 -1.8588e+002 + -analytic 5.0747e+2 1.3563e-1 -1.1903e+4 -2.0108e+2 -1.8588e+2 # -Range: 0-300 -1.0000 La+++ + 1.0000 HPO4-- + 1.0000 H+ = LaH2PO4++ - -llnl_gamma 4.5 - log_k +9.7417 - -delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction LaH2PO4+2 +La+3 + HPO4-2 + H+ = LaH2PO4+2 + -llnl_gamma 4.5 + log_k 9.7417 + -delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction LaH2PO4+2 # Enthalpy of formation: -482.8 kcal/mol - -analytic 1.0530e+002 6.2177e-002 4.0686e+002 -4.6642e+001 6.3174e+000 + -analytic 1.053e+2 6.2177e-2 4.0686e+2 -4.6642e+1 6.3174e+0 # -Range: 0-300 -1.0000 La+++ + 1.0000 HCO3- = LaHCO3++ - -llnl_gamma 4.5 - log_k +1.9923 - -delta_H 6.68603 kJ/mol # Calculated enthalpy of reaction LaHCO3+2 +La+3 + HCO3- = LaHCO3+2 + -llnl_gamma 4.5 + log_k 1.9923 + -delta_H 6.68603 kJ/mol # Calculated enthalpy of reaction LaHCO3+2 # Enthalpy of formation: -332.9 kcal/mol - -analytic 3.6032e+001 3.0405e-002 5.1281e+001 -1.7478e+001 7.8933e-001 + -analytic 3.6032e+1 3.0405e-2 5.1281e+1 -1.7478e+1 7.8933e-1 # -Range: 0-300 -1.0000 La+++ + 1.0000 HPO4-- = LaHPO4+ - -llnl_gamma 4.0 - log_k +5.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction LaHPO4+ +La+3 + HPO4-2 = LaHPO4+ + -llnl_gamma 4 + log_k 5.1 + -delta_H 0 # Not possible to calculate enthalpy of reaction LaHPO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 La+++ = LaNO3++ - -llnl_gamma 4.5 - log_k +0.5813 - -delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction LaNO3+2 + +NO3- + La+3 = LaNO3+2 + -llnl_gamma 4.5 + log_k 0.5813 + -delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction LaNO3+2 # Enthalpy of formation: -226 kcal/mol - -analytic 1.4136e+001 2.4247e-002 2.1998e+003 -1.1371e+001 3.4322e+001 + -analytic 1.4136e+1 2.4247e-2 2.1998e+3 -1.1371e+1 3.4322e+1 # -Range: 0-300 -1.0000 La+++ + 1.0000 H2O = LaO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -18.1696 - -delta_H 121.407 kJ/mol # Calculated enthalpy of reaction LaO+ +La+3 + H2O = LaO+ + 2 H+ + -llnl_gamma 4 + log_k -18.1696 + -delta_H 121.407 kJ/mol # Calculated enthalpy of reaction LaO+ # Enthalpy of formation: -208.9 kcal/mol - -analytic 1.8691e+002 2.9275e-002 -1.4385e+004 -6.6906e+001 -2.2452e+002 + -analytic 1.8691e+2 2.9275e-2 -1.4385e+4 -6.6906e+1 -2.2452e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 La+++ = LaO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -40.8105 - -delta_H 318.126 kJ/mol # Calculated enthalpy of reaction LaO2- +2 H2O + La+3 = LaO2- + 4 H+ + -llnl_gamma 4 + log_k -40.8105 + -delta_H 318.126 kJ/mol # Calculated enthalpy of reaction LaO2- # Enthalpy of formation: -230.2 kcal/mol - -analytic 1.8374e+002 1.2355e-002 -2.2472e+004 -6.1779e+001 -3.5070e+002 + -analytic 1.8374e+2 1.2355e-2 -2.2472e+4 -6.1779e+1 -3.507e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 La+++ = LaO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -27.9095 - -delta_H 237.375 kJ/mol # Calculated enthalpy of reaction LaO2H +2 H2O + La+3 = LaO2H + 3 H+ + -llnl_gamma 3 + log_k -27.9095 + -delta_H 237.375 kJ/mol # Calculated enthalpy of reaction LaO2H # Enthalpy of formation: -249.5 kcal/mol - -analytic 3.3862e+002 4.4808e-002 -2.4083e+004 -1.2088e+002 -3.7589e+002 + -analytic 3.3862e+2 4.4808e-2 -2.4083e+4 -1.2088e+2 -3.7589e+2 # -Range: 0-300 -1.0000 La+++ + 1.0000 H2O = LaOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -8.6405 - -delta_H 82.4959 kJ/mol # Calculated enthalpy of reaction LaOH+2 +La+3 + H2O = LaOH+2 + H+ + -llnl_gamma 4.5 + log_k -8.6405 + -delta_H 82.4959 kJ/mol # Calculated enthalpy of reaction LaOH+2 # Enthalpy of formation: -218.2 kcal/mol - -analytic 6.5529e+001 1.1104e-002 -6.3920e+003 -2.2646e+001 -9.9760e+001 + -analytic 6.5529e+1 1.1104e-2 -6.392e+3 -2.2646e+1 -9.976e+1 # -Range: 0-300 -1.0000 La+++ + 1.0000 HPO4-- = LaPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k -1.3618 - -delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4 +La+3 + HPO4-2 = LaPO4 + H+ + -llnl_gamma 3 + log_k -1.3618 + -delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 La+++ = LaSO4+ - -llnl_gamma 4.0 - log_k +3.6430 - -delta_H 18.4096 kJ/mol # Calculated enthalpy of reaction LaSO4+ + +SO4-2 + La+3 = LaSO4+ + -llnl_gamma 4 + log_k 3.643 + -delta_H 18.4096 kJ/mol # Calculated enthalpy of reaction LaSO4+ # Enthalpy of formation: -382.6 kcal/mol - -analytic 3.0657e+002 8.4093e-002 -9.1074e+003 -1.2019e+002 -1.4220e+002 + -analytic 3.0657e+2 8.4093e-2 -9.1074e+3 -1.2019e+2 -1.422e+2 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Li+ = Li(Acetate)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -9.2674 - -delta_H -24.7609 kJ/mol # Calculated enthalpy of reaction Li(Acetate)2- +2 HAcetate + Li+ = Li(Acetate)2- + 2 H+ + -llnl_gamma 4 + log_k -9.2674 + -delta_H -24.7609 kJ/mol # Calculated enthalpy of reaction Li(Acetate)2- # Enthalpy of formation: -304.67 kcal/mol - -analytic -3.3702e+002 -6.0849e-002 1.1952e+004 1.2359e+002 1.8659e+002 + -analytic -3.3702e+2 -6.0849e-2 1.1952e+4 1.2359e+2 1.8659e+2 # -Range: 0-300 -1.0000 Li+ + 1.0000 HAcetate = LiAcetate +1.0000 H+ - -llnl_gamma 3.0 - log_k -4.4589 - -delta_H -6.64419 kJ/mol # Calculated enthalpy of reaction LiAcetate +Li+ + HAcetate = LiAcetate + H+ + -llnl_gamma 3 + log_k -4.4589 + -delta_H -6.64419 kJ/mol # Calculated enthalpy of reaction LiAcetate # Enthalpy of formation: -184.24 kcal/mol - -analytic -3.8391e+000 -7.3938e-004 -1.0829e+003 3.4134e-001 2.1318e+005 + -analytic -3.8391e+0 -7.3938e-4 -1.0829e+3 3.4134e-1 2.1318e+5 # -Range: 0-300 -1.0000 Li+ + 1.0000 Cl- = LiCl - -llnl_gamma 3.0 - log_k -1.5115 - -delta_H 3.36812 kJ/mol # Calculated enthalpy of reaction LiCl +Li+ + Cl- = LiCl + -llnl_gamma 3 + log_k -1.5115 + -delta_H 3.36812 kJ/mol # Calculated enthalpy of reaction LiCl # Enthalpy of formation: -105.68 kcal/mol - -analytic 1.2484e+002 4.1941e-002 -3.2439e+003 -5.1708e+001 -5.0655e+001 + -analytic 1.2484e+2 4.1941e-2 -3.2439e+3 -5.1708e+1 -5.0655e+1 # -Range: 0-300 -1.0000 Li+ + 1.0000 H2O = LiOH +1.0000 H+ - -llnl_gamma 3.0 - log_k -13.64 - -delta_H 0 # Not possible to calculate enthalpy of reaction LiOH +Li+ + H2O = LiOH + H+ + -llnl_gamma 3 + log_k -13.64 + -delta_H 0 # Not possible to calculate enthalpy of reaction LiOH # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Li+ = LiSO4- - -llnl_gamma 4.0 - log_k +0.7700 - -delta_H 0 # Not possible to calculate enthalpy of reaction LiSO4- + +SO4-2 + Li+ = LiSO4- + -llnl_gamma 4 + log_k 0.77 + -delta_H 0 # Not possible to calculate enthalpy of reaction LiSO4- # Enthalpy of formation: -0 kcal/mol - -2.0000 HAcetate + 1.0000 Lu+++ = Lu(Acetate)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.9625 - -delta_H -38.5346 kJ/mol # Calculated enthalpy of reaction Lu(Acetate)2+ + +2 HAcetate + Lu+3 = Lu(Acetate)2+ + 2 H+ + -llnl_gamma 4 + log_k -4.9625 + -delta_H -38.5346 kJ/mol # Calculated enthalpy of reaction Lu(Acetate)2+ # Enthalpy of formation: -409.31 kcal/mol - -analytic -2.7341e+001 2.5097e-003 -1.4157e+003 7.5026e+000 6.9682e+005 + -analytic -2.7341e+1 2.5097e-3 -1.4157e+3 7.5026e+0 6.9682e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Lu+++ = Lu(Acetate)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.3489 - -delta_H -64.5173 kJ/mol # Calculated enthalpy of reaction Lu(Acetate)3 +3 HAcetate + Lu+3 = Lu(Acetate)3 + 3 H+ + -llnl_gamma 3 + log_k -8.3489 + -delta_H -64.5173 kJ/mol # Calculated enthalpy of reaction Lu(Acetate)3 # Enthalpy of formation: -531.62 kcal/mol - -analytic -5.0225e+001 3.3508e-003 -6.2901e+002 1.3262e+001 9.0737e+005 + -analytic -5.0225e+1 3.3508e-3 -6.2901e+2 1.3262e+1 9.0737e+5 # -Range: 0-300 -2.0000 HCO3- + 1.0000 Lu+++ = Lu(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -6.8576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(CO3)2- +2 HCO3- + Lu+3 = Lu(CO3)2- + 2 H+ + -llnl_gamma 4 + log_k -6.8576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(CO3)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Lu+++ = Lu(HPO4)2- - -llnl_gamma 4.0 - log_k +10.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(HPO4)2- + +2 HPO4-2 + Lu+3 = Lu(HPO4)2- + -llnl_gamma 4 + log_k 10.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(HPO4)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Lu+++ = Lu(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -2.7437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(PO4)2-3 + +2 HPO4-2 + Lu+3 = Lu(PO4)2-3 + 2 H+ + -llnl_gamma 4 + log_k -2.7437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(PO4)2-3 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Lu+++ = Lu(SO4)2- - -llnl_gamma 4.0 - log_k +5.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(SO4)2- + +2 SO4-2 + Lu+3 = Lu(SO4)2- + -llnl_gamma 4 + log_k 5.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(SO4)2- # Enthalpy of formation: -0 kcal/mol - -1.0000 Lu+++ + 1.0000 HAcetate = LuAcetate++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.1037 - -delta_H -18.9703 kJ/mol # Calculated enthalpy of reaction LuAcetate+2 + +Lu+3 + HAcetate = LuAcetate+2 + H+ + -llnl_gamma 4.5 + log_k -2.1037 + -delta_H -18.9703 kJ/mol # Calculated enthalpy of reaction LuAcetate+2 # Enthalpy of formation: -288.534 kcal/mol - -analytic -6.5982e+000 2.4512e-003 -1.2666e+003 1.4226e+000 4.0045e+005 + -analytic -6.5982e+0 2.4512e-3 -1.2666e+3 1.4226e+0 4.0045e+5 # -Range: 0-300 -1.0000 Lu+++ + 1.0000 HCO3- = LuCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.0392 - -delta_H 78.2324 kJ/mol # Calculated enthalpy of reaction LuCO3+ +Lu+3 + HCO3- = LuCO3+ + H+ + -llnl_gamma 4 + log_k -2.0392 + -delta_H 78.2324 kJ/mol # Calculated enthalpy of reaction LuCO3+ # Enthalpy of formation: -314.1 kcal/mol - -analytic 2.3840e+002 5.4774e-002 -6.8317e+003 -9.4500e+001 -1.0667e+002 + -analytic 2.384e+2 5.4774e-2 -6.8317e+3 -9.45e+1 -1.0667e+2 # -Range: 0-300 -1.0000 Lu+++ + 1.0000 Cl- = LuCl++ - -llnl_gamma 4.5 - log_k -0.0579 - -delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction LuCl+2 +Lu+3 + Cl- = LuCl+2 + -llnl_gamma 4.5 + log_k -0.0579 + -delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction LuCl+2 # Enthalpy of formation: -204.6 kcal/mol - -analytic 6.6161e+001 3.6521e-002 -1.2938e+003 -2.9397e+001 -2.0209e+001 + -analytic 6.6161e+1 3.6521e-2 -1.2938e+3 -2.9397e+1 -2.0209e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Lu+++ = LuCl2+ - -llnl_gamma 4.0 - log_k -0.6289 - -delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction LuCl2+ +2 Cl- + Lu+3 = LuCl2+ + -llnl_gamma 4 + log_k -0.6289 + -delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction LuCl2+ # Enthalpy of formation: -244 kcal/mol - -analytic 1.8608e+002 7.7283e-002 -4.2349e+003 -7.9007e+001 -6.6137e+001 + -analytic 1.8608e+2 7.7283e-2 -4.2349e+3 -7.9007e+1 -6.6137e+1 # -Range: 0-300 -3.0000 Cl- + 1.0000 Lu+++ = LuCl3 - -llnl_gamma 3.0 - log_k -1.1999 - -delta_H 3.56895 kJ/mol # Calculated enthalpy of reaction LuCl3 +3 Cl- + Lu+3 = LuCl3 + -llnl_gamma 3 + log_k -1.1999 + -delta_H 3.56895 kJ/mol # Calculated enthalpy of reaction LuCl3 # Enthalpy of formation: -286.846 kcal/mol - -analytic 3.7060e+002 1.2564e-001 -8.9374e+003 -1.5325e+002 -1.3957e+002 + -analytic 3.706e+2 1.2564e-1 -8.9374e+3 -1.5325e+2 -1.3957e+2 # -Range: 0-300 -4.0000 Cl- + 1.0000 Lu+++ = LuCl4- - -llnl_gamma 4.0 - log_k -1.771 - -delta_H -25.8069 kJ/mol # Calculated enthalpy of reaction LuCl4- +4 Cl- + Lu+3 = LuCl4- + -llnl_gamma 4 + log_k -1.771 + -delta_H -25.8069 kJ/mol # Calculated enthalpy of reaction LuCl4- # Enthalpy of formation: -333.8 kcal/mol - -analytic 3.8876e+002 1.2200e-001 -8.6965e+003 -1.6071e+002 -1.3582e+002 + -analytic 3.8876e+2 1.22e-1 -8.6965e+3 -1.6071e+2 -1.3582e+2 # -Range: 0-300 -1.0000 Lu+++ + 1.0000 F- = LuF++ - -llnl_gamma 4.5 - log_k +4.8085 - -delta_H 25.7316 kJ/mol # Calculated enthalpy of reaction LuF+2 +Lu+3 + F- = LuF+2 + -llnl_gamma 4.5 + log_k 4.8085 + -delta_H 25.7316 kJ/mol # Calculated enthalpy of reaction LuF+2 # Enthalpy of formation: -241.9 kcal/mol - -analytic 9.0303e+001 4.0963e-002 -2.4140e+003 -3.6203e+001 -3.7694e+001 + -analytic 9.0303e+1 4.0963e-2 -2.414e+3 -3.6203e+1 -3.7694e+1 # -Range: 0-300 -2.0000 F- + 1.0000 Lu+++ = LuF2+ - -llnl_gamma 4.0 - log_k +8.4442 - -delta_H 14.2256 kJ/mol # Calculated enthalpy of reaction LuF2+ +2 F- + Lu+3 = LuF2+ + -llnl_gamma 4 + log_k 8.4442 + -delta_H 14.2256 kJ/mol # Calculated enthalpy of reaction LuF2+ # Enthalpy of formation: -324.8 kcal/mol - -analytic 2.1440e+002 8.2559e-002 -4.7009e+003 -8.6790e+001 -7.3417e+001 + -analytic 2.144e+2 8.2559e-2 -4.7009e+3 -8.679e+1 -7.3417e+1 # -Range: 0-300 -3.0000 F- + 1.0000 Lu+++ = LuF3 - -llnl_gamma 3.0 - log_k +11.0999 - -delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction LuF3 +3 F- + Lu+3 = LuF3 + -llnl_gamma 3 + log_k 11.0999 + -delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction LuF3 # Enthalpy of formation: -411.3 kcal/mol - -analytic 4.0247e+002 1.3233e-001 -8.6775e+003 -1.6232e+002 -1.3552e+002 + -analytic 4.0247e+2 1.3233e-1 -8.6775e+3 -1.6232e+2 -1.3552e+2 # -Range: 0-300 -4.0000 F- + 1.0000 Lu+++ = LuF4- - -llnl_gamma 4.0 - log_k +13.2967 - -delta_H -64.0152 kJ/mol # Calculated enthalpy of reaction LuF4- +4 F- + Lu+3 = LuF4- + -llnl_gamma 4 + log_k 13.2967 + -delta_H -64.0152 kJ/mol # Calculated enthalpy of reaction LuF4- # Enthalpy of formation: -503.8 kcal/mol - -analytic 4.2541e+002 1.3070e-001 -7.4276e+003 -1.7220e+002 -1.1603e+002 + -analytic 4.2541e+2 1.307e-1 -7.4276e+3 -1.722e+2 -1.1603e+2 # -Range: 0-300 -1.0000 Lu+++ + 1.0000 HPO4-- + 1.0000 H+ = LuH2PO4++ - -llnl_gamma 4.5 - log_k +9.5950 - -delta_H -23.786 kJ/mol # Calculated enthalpy of reaction LuH2PO4+2 +Lu+3 + HPO4-2 + H+ = LuH2PO4+2 + -llnl_gamma 4.5 + log_k 9.595 + -delta_H -23.786 kJ/mol # Calculated enthalpy of reaction LuH2PO4+2 # Enthalpy of formation: -482.4 kcal/mol - -analytic 9.4223e+001 6.1797e-002 1.1102e+003 -4.3131e+001 1.7296e+001 + -analytic 9.4223e+1 6.1797e-2 1.1102e+3 -4.3131e+1 1.7296e+1 # -Range: 0-300 -1.0000 Lu+++ + 1.0000 HCO3- = LuHCO3++ - -llnl_gamma 4.5 - log_k +1.9190 - -delta_H 1.66523 kJ/mol # Calculated enthalpy of reaction LuHCO3+2 +Lu+3 + HCO3- = LuHCO3+2 + -llnl_gamma 4.5 + log_k 1.919 + -delta_H 1.66523 kJ/mol # Calculated enthalpy of reaction LuHCO3+2 # Enthalpy of formation: -332.4 kcal/mol - -analytic 2.3187e+001 2.9604e-002 8.1268e+002 -1.3252e+001 1.2674e+001 + -analytic 2.3187e+1 2.9604e-2 8.1268e+2 -1.3252e+1 1.2674e+1 # -Range: 0-300 -1.0000 Lu+++ + 1.0000 HPO4-- = LuHPO4+ - -llnl_gamma 4.0 - log_k +6.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction LuHPO4+ +Lu+3 + HPO4-2 = LuHPO4+ + -llnl_gamma 4 + log_k 6 + -delta_H 0 # Not possible to calculate enthalpy of reaction LuHPO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 Lu+++ = LuNO3++ - -llnl_gamma 4.5 - log_k +0.5813 - -delta_H -41.7187 kJ/mol # Calculated enthalpy of reaction LuNO3+2 + +NO3- + Lu+3 = LuNO3+2 + -llnl_gamma 4.5 + log_k 0.5813 + -delta_H -41.7187 kJ/mol # Calculated enthalpy of reaction LuNO3+2 # Enthalpy of formation: -227.3 kcal/mol - -analytic 1.7412e+000 2.3703e-002 3.2605e+003 -7.7334e+000 5.0876e+001 + -analytic 1.7412e+0 2.3703e-2 3.2605e+3 -7.7334e+0 5.0876e+1 # -Range: 0-300 -1.0000 Lu+++ + 1.0000 H2O = LuO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -15.3108 - -delta_H 99.6503 kJ/mol # Calculated enthalpy of reaction LuO+ +Lu+3 + H2O = LuO+ + 2 H+ + -llnl_gamma 4 + log_k -15.3108 + -delta_H 99.6503 kJ/mol # Calculated enthalpy of reaction LuO+ # Enthalpy of formation: -212.4 kcal/mol - -analytic 1.5946e+002 2.6603e-002 -1.2215e+004 -5.7276e+001 -1.9065e+002 + -analytic 1.5946e+2 2.6603e-2 -1.2215e+4 -5.7276e+1 -1.9065e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Lu+++ = LuO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -31.9411 - -delta_H 258.713 kJ/mol # Calculated enthalpy of reaction LuO2- +2 H2O + Lu+3 = LuO2- + 4 H+ + -llnl_gamma 4 + log_k -31.9411 + -delta_H 258.713 kJ/mol # Calculated enthalpy of reaction LuO2- # Enthalpy of formation: -242.7 kcal/mol - -analytic 1.1522e+002 5.0221e-003 -1.6847e+004 -3.7244e+001 -2.6292e+002 + -analytic 1.1522e+2 5.0221e-3 -1.6847e+4 -3.7244e+1 -2.6292e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Lu+++ = LuO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -23.878 - -delta_H 206.832 kJ/mol # Calculated enthalpy of reaction LuO2H +2 H2O + Lu+3 = LuO2H + 3 H+ + -llnl_gamma 3 + log_k -23.878 + -delta_H 206.832 kJ/mol # Calculated enthalpy of reaction LuO2H # Enthalpy of formation: -255.1 kcal/mol - -analytic 2.8768e+002 4.2338e-002 -2.0443e+004 -1.0330e+002 -3.1907e+002 + -analytic 2.8768e+2 4.2338e-2 -2.0443e+4 -1.033e+2 -3.1907e+2 # -Range: 0-300 -1.0000 Lu+++ + 1.0000 H2O = LuOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.6143 - -delta_H 72.0359 kJ/mol # Calculated enthalpy of reaction LuOH+2 +Lu+3 + H2O = LuOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.6143 + -delta_H 72.0359 kJ/mol # Calculated enthalpy of reaction LuOH+2 # Enthalpy of formation: -219 kcal/mol - -analytic 4.2937e+001 9.2421e-003 -4.9953e+003 -1.4769e+001 -7.7960e+001 + -analytic 4.2937e+1 9.2421e-3 -4.9953e+3 -1.4769e+1 -7.796e+1 # -Range: 0-300 -1.0000 Lu+++ + 1.0000 HPO4-- = LuPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k +0.6782 - -delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4 +Lu+3 + HPO4-2 = LuPO4 + H+ + -llnl_gamma 3 + log_k 0.6782 + -delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Lu+++ = LuSO4+ - -llnl_gamma 4.0 - log_k +3.5697 - -delta_H 19.5393 kJ/mol # Calculated enthalpy of reaction LuSO4+ + +SO4-2 + Lu+3 = LuSO4+ + -llnl_gamma 4 + log_k 3.5697 + -delta_H 19.5393 kJ/mol # Calculated enthalpy of reaction LuSO4+ # Enthalpy of formation: -380.63 kcal/mol - -analytic 3.0108e+002 8.5238e-002 -8.8411e+003 -1.1850e+002 -1.3805e+002 + -analytic 3.0108e+2 8.5238e-2 -8.8411e+3 -1.185e+2 -1.3805e+2 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Mg++ = Mg(Acetate)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -7.473 - -delta_H -23.8195 kJ/mol # Calculated enthalpy of reaction Mg(Acetate)2 +2 HAcetate + Mg+2 = Mg(Acetate)2 + 2 H+ + -llnl_gamma 3 + log_k -7.473 + -delta_H -23.8195 kJ/mol # Calculated enthalpy of reaction Mg(Acetate)2 # Enthalpy of formation: -349.26 kcal/mol - -analytic -4.3954e+001 -3.1842e-004 -1.2033e+003 1.3556e+001 6.3058e+005 + -analytic -4.3954e+1 -3.1842e-4 -1.2033e+3 1.3556e+1 6.3058e+5 # -Range: 0-300 -4.0000 Mg++ + 4.0000 H2O = Mg4(OH)4++++ +4.0000 H+ - -llnl_gamma 5.5 - log_k -39.75 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mg4(OH)4+4 +4 Mg+2 + 4 H2O = Mg4(OH)4+4 + 4 H+ + -llnl_gamma 5.5 + log_k -39.75 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mg4(OH)4+4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Mg++ + 1.0000 H2O + 1.0000 B(OH)3 = MgB(OH)4+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -7.3467 - -delta_H 0 # Not possible to calculate enthalpy of reaction MgB(OH)4+ + +Mg+2 + H2O + B(OH)3 = MgB(OH)4+ + H+ + -llnl_gamma 4 + log_k -7.3467 + -delta_H 0 # Not possible to calculate enthalpy of reaction MgB(OH)4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Mg++ + 1.0000 HAcetate = MgAcetate+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.4781 - -delta_H -8.42239 kJ/mol # Calculated enthalpy of reaction MgAcetate+ + +Mg+2 + HAcetate = MgAcetate+ + H+ + -llnl_gamma 4 + log_k -3.4781 + -delta_H -8.42239 kJ/mol # Calculated enthalpy of reaction MgAcetate+ # Enthalpy of formation: -229.48 kcal/mol - -analytic -2.3548e+001 -1.6071e-003 -4.2228e+002 7.7009e+000 2.5981e+005 + -analytic -2.3548e+1 -1.6071e-3 -4.2228e+2 7.7009e+0 2.5981e+5 # -Range: 0-300 -1.0000 Mg++ + 1.0000 HCO3- = MgCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -7.3499 - -delta_H 23.8279 kJ/mol # Calculated enthalpy of reaction MgCO3 +Mg+2 + HCO3- = MgCO3 + H+ + -llnl_gamma 3 + log_k -7.3499 + -delta_H 23.8279 kJ/mol # Calculated enthalpy of reaction MgCO3 # Enthalpy of formation: -270.57 kcal/mol - -analytic 2.3465e+002 5.5538e-002 -8.3947e+003 -9.3104e+001 -1.3106e+002 + -analytic 2.3465e+2 5.5538e-2 -8.3947e+3 -9.3104e+1 -1.3106e+2 # -Range: 0-300 -1.0000 Mg++ + 1.0000 Cl- = MgCl+ - -llnl_gamma 4.0 - log_k -0.1349 - -delta_H -0.58576 kJ/mol # Calculated enthalpy of reaction MgCl+ +Mg+2 + Cl- = MgCl+ + -llnl_gamma 4 + log_k -0.1349 + -delta_H -0.58576 kJ/mol # Calculated enthalpy of reaction MgCl+ # Enthalpy of formation: -151.44 kcal/mol - -analytic 4.3363e+001 3.2858e-002 1.1878e+002 -2.1688e+001 1.8403e+000 + -analytic 4.3363e+1 3.2858e-2 1.1878e+2 -2.1688e+1 1.8403e+0 # -Range: 0-300 -1.0000 Mg++ + 1.0000 F- = MgF+ - -llnl_gamma 4.0 - log_k +1.3524 - -delta_H 2.37233 kJ/mol # Calculated enthalpy of reaction MgF+ +Mg+2 + F- = MgF+ + -llnl_gamma 4 + log_k 1.3524 + -delta_H 2.37233 kJ/mol # Calculated enthalpy of reaction MgF+ # Enthalpy of formation: -190.95 kcal/mol - -analytic 6.4311e+001 3.5184e-002 -7.3241e+002 -2.8678e+001 -1.1448e+001 + -analytic 6.4311e+1 3.5184e-2 -7.3241e+2 -2.8678e+1 -1.1448e+1 # -Range: 0-300 -1.0000 Mg++ + 1.0000 HPO4-- + 1.0000 H+ = MgH2PO4+ - -llnl_gamma 4.0 - log_k +1.6600 - -delta_H 0 # Not possible to calculate enthalpy of reaction MgH2PO4+ +Mg+2 + HPO4-2 + H+ = MgH2PO4+ + -llnl_gamma 4 + log_k 1.66 + -delta_H 0 # Not possible to calculate enthalpy of reaction MgH2PO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Mg++ + 1.0000 HCO3- = MgHCO3+ - -llnl_gamma 4.0 - log_k +1.0357 - -delta_H 2.15476 kJ/mol # Calculated enthalpy of reaction MgHCO3+ + +Mg+2 + HCO3- = MgHCO3+ + -llnl_gamma 4 + log_k 1.0357 + -delta_H 2.15476 kJ/mol # Calculated enthalpy of reaction MgHCO3+ # Enthalpy of formation: -275.75 kcal/mol - -analytic 3.8459e+001 3.0076e-002 9.8068e+001 -1.8869e+001 1.5187e+000 + -analytic 3.8459e+1 3.0076e-2 9.8068e+1 -1.8869e+1 1.5187e+0 # -Range: 0-300 -1.0000 Mg++ + 1.0000 HPO4-- = MgHPO4 - -llnl_gamma 3.0 - log_k +2.9100 - -delta_H 0 # Not possible to calculate enthalpy of reaction MgHPO4 +Mg+2 + HPO4-2 = MgHPO4 + -llnl_gamma 3 + log_k 2.91 + -delta_H 0 # Not possible to calculate enthalpy of reaction MgHPO4 # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Mg++ = MgP2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +3.4727 - -delta_H 38.5451 kJ/mol # Calculated enthalpy of reaction MgP2O7-2 + +2 HPO4-2 + Mg+2 = MgP2O7-2 + H2O + -llnl_gamma 4 + log_k 3.4727 + -delta_H 38.5451 kJ/mol # Calculated enthalpy of reaction MgP2O7-2 # Enthalpy of formation: -2725.74 kJ/mol - -analytic 4.8038e+002 1.2530e-001 -1.5175e+004 -1.8724e+002 -2.3693e+002 + -analytic 4.8038e+2 1.253e-1 -1.5175e+4 -1.8724e+2 -2.3693e+2 # -Range: 0-300 -1.0000 Mg++ + 1.0000 HPO4-- = MgPO4- +1.0000 H+ - -llnl_gamma 4.0 - log_k -5.7328 - -delta_H 0 # Not possible to calculate enthalpy of reaction MgPO4- +Mg+2 + HPO4-2 = MgPO4- + H+ + -llnl_gamma 4 + log_k -5.7328 + -delta_H 0 # Not possible to calculate enthalpy of reaction MgPO4- # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Mg++ = MgSO4 - -llnl_gamma 3.0 - log_k +2.4117 - -delta_H 19.6051 kJ/mol # Calculated enthalpy of reaction MgSO4 + +SO4-2 + Mg+2 = MgSO4 + -llnl_gamma 3 + log_k 2.4117 + -delta_H 19.6051 kJ/mol # Calculated enthalpy of reaction MgSO4 # Enthalpy of formation: -1355.96 kJ/mol - -analytic 1.7994e+002 6.4715e-002 -4.7314e+003 -7.3123e+001 -8.0408e+001 + -analytic 1.7994e+2 6.4715e-2 -4.7314e+3 -7.3123e+1 -8.0408e+1 # -Range: 0-200 -2.0000 HAcetate + 1.0000 Mn++ = Mn(Acetate)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -7.4547 - -delta_H -11.4893 kJ/mol # Calculated enthalpy of reaction Mn(Acetate)2 +2 HAcetate + Mn+2 = Mn(Acetate)2 + 2 H+ + -llnl_gamma 3 + log_k -7.4547 + -delta_H -11.4893 kJ/mol # Calculated enthalpy of reaction Mn(Acetate)2 # Enthalpy of formation: -287.67 kcal/mol - -analytic -9.0558e-001 5.9656e-003 -4.3531e+003 -1.1063e+000 8.0323e+005 + -analytic -9.0558e-1 5.9656e-3 -4.3531e+3 -1.1063e+0 8.0323e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Mn++ = Mn(Acetate)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -11.8747 - -delta_H -30.3591 kJ/mol # Calculated enthalpy of reaction Mn(Acetate)3- +3 HAcetate + Mn+2 = Mn(Acetate)3- + 3 H+ + -llnl_gamma 4 + log_k -11.8747 + -delta_H -30.3591 kJ/mol # Calculated enthalpy of reaction Mn(Acetate)3- # Enthalpy of formation: -408.28 kcal/mol - -analytic -3.8531e+000 -9.9140e-003 -1.2065e+004 5.1424e+000 2.0175e+006 + -analytic -3.8531e+0 -9.914e-3 -1.2065e+4 5.1424e+0 2.0175e+6 # -Range: 0-300 -2.0000 NO3- + 1.0000 Mn++ = Mn(NO3)2 - -llnl_gamma 3.0 - log_k +0.6000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(NO3)2 +2 NO3- + Mn+2 = Mn(NO3)2 + -llnl_gamma 3 + log_k 0.6 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(NO3)2 # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Mn++ = Mn(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -22.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)2 + +2 H2O + Mn+2 = Mn(OH)2 + 2 H+ + -llnl_gamma 3 + log_k -22.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)2 # Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Mn++ = Mn(OH)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -34.2278 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3- + +3 H2O + Mn+2 = Mn(OH)3- + 3 H+ + -llnl_gamma 4 + log_k -34.2278 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3- # Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 Mn++ = Mn(OH)4-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -48.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)4-2 + +4 H2O + Mn+2 = Mn(OH)4-2 + 4 H+ + -llnl_gamma 4 + log_k -48.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)4-2 # Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 2.0000 Mn++ = Mn2(OH)3+ +3.0000 H+ - -llnl_gamma 4.0 - log_k -23.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn2(OH)3+ + +3 H2O + 2 Mn+2 = Mn2(OH)3+ + 3 H+ + -llnl_gamma 4 + log_k -23.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn2(OH)3+ # Enthalpy of formation: -0 kcal/mol - -2.0000 Mn++ + 1.0000 H2O = Mn2OH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -10.56 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn2OH+3 + +2 Mn+2 + H2O = Mn2OH+3 + H+ + -llnl_gamma 5 + log_k -10.56 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn2OH+3 # Enthalpy of formation: -0 kcal/mol - -1.0000 Mn++ + 1.0000 HAcetate = MnAcetate+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.5404 - -delta_H -3.07942 kJ/mol # Calculated enthalpy of reaction MnAcetate+ + +Mn+2 + HAcetate = MnAcetate+ + H+ + -llnl_gamma 4 + log_k -3.5404 + -delta_H -3.07942 kJ/mol # Calculated enthalpy of reaction MnAcetate+ # Enthalpy of formation: -169.56 kcal/mol - -analytic -1.4061e+001 1.8149e-003 -8.6438e+002 4.0354e+000 2.5831e+005 + -analytic -1.4061e+1 1.8149e-3 -8.6438e+2 4.0354e+0 2.5831e+5 # -Range: 0-300 -1.0000 Mn++ + 1.0000 HCO3- = MnCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -5.8088 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnCO3 +Mn+2 + HCO3- = MnCO3 + H+ + -llnl_gamma 3 + log_k -5.8088 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnCO3 # Enthalpy of formation: -0 kcal/mol - -1.0000 Mn++ + 1.0000 Cl- = MnCl+ - -llnl_gamma 4.0 - log_k +0.3013 - -delta_H 18.3134 kJ/mol # Calculated enthalpy of reaction MnCl+ + +Mn+2 + Cl- = MnCl+ + -llnl_gamma 4 + log_k 0.3013 + -delta_H 18.3134 kJ/mol # Calculated enthalpy of reaction MnCl+ # Enthalpy of formation: -88.28 kcal/mol - -analytic 8.7072e+001 4.0361e-002 -2.1786e+003 -3.6966e+001 -3.4022e+001 + -analytic 8.7072e+1 4.0361e-2 -2.1786e+3 -3.6966e+1 -3.4022e+1 # -Range: 0-300 -3.0000 Cl- + 1.0000 Mn++ = MnCl3- - -llnl_gamma 4.0 - log_k -0.3324 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnCl3- +3 Cl- + Mn+2 = MnCl3- + -llnl_gamma 4 + log_k -0.3324 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnCl3- # Enthalpy of formation: -0 kcal/mol - -1.0000 Mn++ + 1.0000 F- = MnF+ - -llnl_gamma 4.0 - log_k +1.4300 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnF+ + +Mn+2 + F- = MnF+ + -llnl_gamma 4 + log_k 1.43 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnF+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Mn++ + 1.0000 HPO4-- + 1.0000 H+ = MnH2PO4+ - -llnl_gamma 4.0 - log_k +8.5554 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnH2PO4+ + +Mn+2 + HPO4-2 + H+ = MnH2PO4+ + -llnl_gamma 4 + log_k 8.5554 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnH2PO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Mn++ + 1.0000 HCO3- = MnHCO3+ - -llnl_gamma 4.0 - log_k +0.8816 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnHCO3+ + +Mn+2 + HCO3- = MnHCO3+ + -llnl_gamma 4 + log_k 0.8816 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnHCO3+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Mn++ + 1.0000 HPO4-- = MnHPO4 - -llnl_gamma 3.0 - log_k +3.5800 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4 + +Mn+2 + HPO4-2 = MnHPO4 + -llnl_gamma 3 + log_k 3.58 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 NO3- + 1.0000 Mn++ = MnNO3+ - -llnl_gamma 4.0 - log_k +0.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnNO3+ + +NO3- + Mn+2 = MnNO3+ + -llnl_gamma 4 + log_k 0.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnNO3+ # Enthalpy of formation: -0 kcal/mol - -1.5000 H2O + 1.2500 O2 + 1.0000 Mn++ = MnO4- +3.0000 H+ - -llnl_gamma 3.5 - log_k -20.2963 - -delta_H 123.112 kJ/mol # Calculated enthalpy of reaction MnO4- + +1.5 H2O + 1.25 O2 + Mn+2 = MnO4- + 3 H+ + -llnl_gamma 3.5 + log_k -20.2963 + -delta_H 123.112 kJ/mol # Calculated enthalpy of reaction MnO4- # Enthalpy of formation: -129.4 kcal/mol - -analytic 1.8544e+001 -1.7618e-002 -6.7332e+003 -3.3193e+000 -2.4924e+005 + -analytic 1.8544e+1 -1.7618e-2 -6.7332e+3 -3.3193e+0 -2.4924e+5 # -Range: 0-300 -1.0000 Mn++ + 1.0000 H2O = MnOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -10.59 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnOH+ +Mn+2 + H2O = MnOH+ + H+ + -llnl_gamma 4 + log_k -10.59 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnOH+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Mn++ + 1.0000 HPO4-- = MnPO4- +1.0000 H+ - -llnl_gamma 4.0 - log_k -5.1318 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnPO4- + +Mn+2 + HPO4-2 = MnPO4- + H+ + -llnl_gamma 4 + log_k -5.1318 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnPO4- # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Mn++ = MnSO4 - -llnl_gamma 3.0 - log_k +2.3529 - -delta_H 14.1168 kJ/mol # Calculated enthalpy of reaction MnSO4 + +SO4-2 + Mn+2 = MnSO4 + -llnl_gamma 3 + log_k 2.3529 + -delta_H 14.1168 kJ/mol # Calculated enthalpy of reaction MnSO4 # Enthalpy of formation: -266.75 kcal/mol - -analytic 2.9448e+002 8.5294e-002 -8.1366e+003 -1.1729e+002 -1.2705e+002 + -analytic 2.9448e+2 8.5294e-2 -8.1366e+3 -1.1729e+2 -1.2705e+2 # -Range: 0-300 -1.0000 SeO4-- + 1.0000 Mn++ = MnSeO4 - -llnl_gamma 3.0 - log_k +2.4300 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO4 +SeO4-2 + Mn+2 = MnSeO4 + -llnl_gamma 3 + log_k 2.43 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO4 # Enthalpy of formation: -0 kcal/mol - -2.0000 HAcetate + 1.0000 NH3 = NH4(Acetate)2- +1.0000 H+ - -llnl_gamma 4.0 - log_k -0.1928 - -delta_H -56.735 kJ/mol # Calculated enthalpy of reaction NH4(Acetate)2- + +2 HAcetate + NH3 = NH4(Acetate)2- + H+ + -llnl_gamma 4 + log_k -0.1928 + -delta_H -56.735 kJ/mol # Calculated enthalpy of reaction NH4(Acetate)2- # Enthalpy of formation: -265.2 kcal/mol - -analytic 3.7137e+001 -1.2242e-002 -8.4764e+003 -8.4308e+000 1.3883e+006 + -analytic 3.7137e+1 -1.2242e-2 -8.4764e+3 -8.4308e+0 1.3883e+6 # -Range: 0-300 -1.0000 NH3 + 1.0000 H+ = NH4+ - -llnl_gamma 2.5 - log_k +9.2410 - -delta_H -51.9234 kJ/mol # Calculated enthalpy of reaction NH4+ +NH3 + H+ = NH4+ + -llnl_gamma 2.5 + log_k 9.241 + -delta_H -51.9234 kJ/mol # Calculated enthalpy of reaction NH4+ # Enthalpy of formation: -31.85 kcal/mol - -analytic -1.4527e+001 -5.0518e-003 3.0447e+003 6.0865e+000 4.7515e+001 + -analytic -1.4527e+1 -5.0518e-3 3.0447e+3 6.0865e+0 4.7515e+1 # -Range: 0-300 -1.0000 NH3 + 1.0000 HAcetate = NH4Acetate - -llnl_gamma 3.0 - log_k +4.6964 - -delta_H -48.911 kJ/mol # Calculated enthalpy of reaction NH4Acetate +NH3 + HAcetate = NH4Acetate + -llnl_gamma 3 + log_k 4.6964 + -delta_H -48.911 kJ/mol # Calculated enthalpy of reaction NH4Acetate # Enthalpy of formation: -147.23 kcal/mol - -analytic 1.4104e+001 -4.3664e-003 -1.0746e+003 -3.6999e+000 4.1428e+005 + -analytic 1.4104e+1 -4.3664e-3 -1.0746e+3 -3.6999e+0 4.1428e+5 # -Range: 0-300 -1.0000 SO4-- + 1.0000 NH3 + 1.0000 H+ = NH4SO4- - -llnl_gamma 4.0 - log_k +0.9400 - -delta_H 0 # Not possible to calculate enthalpy of reaction NH4SO4- +SO4-2 + NH3 + H+ = NH4SO4- + -llnl_gamma 4 + log_k 0.94 + -delta_H 0 # Not possible to calculate enthalpy of reaction NH4SO4- # Enthalpy of formation: -0 kcal/mol - -1.0000 Sb(OH)3 + 1.0000 NH3 = NH4SbO2 +1.0000 H2O - -llnl_gamma 3.0 - log_k -2.5797 - -delta_H 0 # Not possible to calculate enthalpy of reaction NH4SbO2 + +Sb(OH)3 + NH3 = NH4SbO2 + H2O + -llnl_gamma 3 + log_k -2.5797 + -delta_H 0 # Not possible to calculate enthalpy of reaction NH4SbO2 # Enthalpy of formation: -0 kcal/mol - -2.0000 HAcetate + 1.0000 Na+ = Na(Acetate)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -9.9989 - -delta_H -11.5771 kJ/mol # Calculated enthalpy of reaction Na(Acetate)2- + +2 HAcetate + Na+ = Na(Acetate)2- + 2 H+ + -llnl_gamma 4 + log_k -9.9989 + -delta_H -11.5771 kJ/mol # Calculated enthalpy of reaction Na(Acetate)2- # Enthalpy of formation: -292.4 kcal/mol - -analytic -2.9232e+002 -5.5708e-002 9.6601e+003 1.0772e+002 1.5082e+002 + -analytic -2.9232e+2 -5.5708e-2 9.6601e+3 1.0772e+2 1.5082e+2 # -Range: 0-300 -1.0000 O_phthalate-2 + 1.0000 Na+ = Na(O_phthalate)- - -llnl_gamma 4.0 - log_k +0.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na(O_phthalate)- +O_phthalate-2 + Na+ = Na(O_phthalate)- + -llnl_gamma 4 + log_k 0.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na(O_phthalate)- # Enthalpy of formation: -0 kcal/mol - -2.0000 Na+ + 2.0000 HPO4-- = Na2P2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +0.4437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na2P2O7-2 + +2 Na+ + 2 HPO4-2 = Na2P2O7-2 + H2O + -llnl_gamma 4 + log_k 0.4437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na2P2O7-2 # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Na+ + 1.0000 Al+++ = NaAlO2 +4.0000 H+ - -llnl_gamma 3.0 - log_k -23.6266 - -delta_H 190.326 kJ/mol # Calculated enthalpy of reaction NaAlO2 + +2 H2O + Na+ + Al+3 = NaAlO2 + 4 H+ + -llnl_gamma 3 + log_k -23.6266 + -delta_H 190.326 kJ/mol # Calculated enthalpy of reaction NaAlO2 # Enthalpy of formation: -277.259 kcal/mol - -analytic 1.2288e+002 3.4921e-002 -1.2808e+004 -4.6046e+001 -1.9990e+002 + -analytic 1.2288e+2 3.4921e-2 -1.2808e+4 -4.6046e+1 -1.999e+2 # -Range: 0-300 -1.0000 Na+ + 1.0000 H2O + 1.0000 B(OH)3 = NaB(OH)4 +1.0000 H+ - -llnl_gamma 3.0 - log_k -8.974 - -delta_H 0 # Not possible to calculate enthalpy of reaction NaB(OH)4 +Na+ + H2O + B(OH)3 = NaB(OH)4 + H+ + -llnl_gamma 3 + log_k -8.974 + -delta_H 0 # Not possible to calculate enthalpy of reaction NaB(OH)4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Na+ + 1.0000 Br- = NaBr - -llnl_gamma 3.0 - log_k -1.3568 - -delta_H 6.87431 kJ/mol # Calculated enthalpy of reaction NaBr + +Na+ + Br- = NaBr + -llnl_gamma 3 + log_k -1.3568 + -delta_H 6.87431 kJ/mol # Calculated enthalpy of reaction NaBr # Enthalpy of formation: -84.83 kcal/mol - -analytic 1.1871e+002 3.7271e-002 -3.4061e+003 -4.8386e+001 -5.3184e+001 + -analytic 1.1871e+2 3.7271e-2 -3.4061e+3 -4.8386e+1 -5.3184e+1 # -Range: 0-300 -1.0000 Na+ + 1.0000 HAcetate = NaAcetate +1.0000 H+ - -llnl_gamma 3.0 - log_k -4.8606 - -delta_H -0.029288 kJ/mol # Calculated enthalpy of reaction NaAcetate +Na+ + HAcetate = NaAcetate + H+ + -llnl_gamma 3 + log_k -4.8606 + -delta_H -0.029288 kJ/mol # Calculated enthalpy of reaction NaAcetate # Enthalpy of formation: -173.54 kcal/mol - -analytic 6.4833e+000 -1.8739e-003 -2.0902e+003 -2.6121e+000 2.3990e+005 + -analytic 6.4833e+0 -1.8739e-3 -2.0902e+3 -2.6121e+0 2.399e+5 # -Range: 0-300 -1.0000 Na+ + 1.0000 HCO3- = NaCO3- +1.0000 H+ - -llnl_gamma 4.0 - log_k -9.8144 - -delta_H -5.6521 kJ/mol # Calculated enthalpy of reaction NaCO3- +Na+ + HCO3- = NaCO3- + H+ + -llnl_gamma 4 + log_k -9.8144 + -delta_H -5.6521 kJ/mol # Calculated enthalpy of reaction NaCO3- # Enthalpy of formation: -935.885 kJ/mol - -analytic 1.6939e+002 5.3122e-004 -7.6768e+003 -6.2078e+001 -1.1984e+002 + -analytic 1.6939e+2 5.3122e-4 -7.6768e+3 -6.2078e+1 -1.1984e+2 # -Range: 0-300 -1.0000 Na+ + 1.0000 Cl- = NaCl - -llnl_gamma 3.0 - log_k -0.777 - -delta_H 5.21326 kJ/mol # Calculated enthalpy of reaction NaCl +Na+ + Cl- = NaCl + -llnl_gamma 3 + log_k -0.777 + -delta_H 5.21326 kJ/mol # Calculated enthalpy of reaction NaCl # Enthalpy of formation: -96.12 kcal/mol - -analytic 1.1398e+002 3.6386e-002 -3.0847e+003 -4.6571e+001 -4.8167e+001 + -analytic 1.1398e+2 3.6386e-2 -3.0847e+3 -4.6571e+1 -4.8167e+1 # -Range: 0-300 -1.0000 Na+ + 1.0000 F- = NaF - -llnl_gamma 3.0 - log_k -0.9976 - -delta_H 7.20903 kJ/mol # Calculated enthalpy of reaction NaF +Na+ + F- = NaF + -llnl_gamma 3 + log_k -0.9976 + -delta_H 7.20903 kJ/mol # Calculated enthalpy of reaction NaF # Enthalpy of formation: -135.86 kcal/mol - -analytic 1.2507e+002 3.8619e-002 -3.5436e+003 -5.0787e+001 -5.5332e+001 + -analytic 1.2507e+2 3.8619e-2 -3.5436e+3 -5.0787e+1 -5.5332e+1 # -Range: 0-300 -1.0000 Na+ + 1.0000 HCO3- = NaHCO3 - -llnl_gamma 3.0 - log_k +0.1541 - -delta_H -13.7741 kJ/mol # Calculated enthalpy of reaction NaHCO3 +Na+ + HCO3- = NaHCO3 + -llnl_gamma 3 + log_k 0.1541 + -delta_H -13.7741 kJ/mol # Calculated enthalpy of reaction NaHCO3 # Enthalpy of formation: -944.007 kJ/mol - -analytic -9.0668e+001 -2.9866e-002 2.7947e+003 3.6515e+001 4.7489e+001 + -analytic -9.0668e+1 -2.9866e-2 2.7947e+3 3.6515e+1 4.7489e+1 # -Range: 0-200 -2.0000 HPO4-- + 1.0000 Na+ + 1.0000 H+ = NaHP2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +6.8498 - -delta_H 0 # Not possible to calculate enthalpy of reaction NaHP2O7-2 +2 HPO4-2 + Na+ + H+ = NaHP2O7-2 + H2O + -llnl_gamma 4 + log_k 6.8498 + -delta_H 0 # Not possible to calculate enthalpy of reaction NaHP2O7-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Na+ + 1.0000 HPO4-- = NaHPO4- - -llnl_gamma 4.0 - log_k +0.9200 - -delta_H 0 # Not possible to calculate enthalpy of reaction NaHPO4- + +Na+ + HPO4-2 = NaHPO4- + -llnl_gamma 4 + log_k 0.92 + -delta_H 0 # Not possible to calculate enthalpy of reaction NaHPO4- # Enthalpy of formation: -0 kcal/mol - -1.0000 SiO2 + 1.0000 Na+ + 1.0000 H2O = NaHSiO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -8.304 - -delta_H 11.6524 kJ/mol # Calculated enthalpy of reaction NaHSiO3 + +SiO2 + Na+ + H2O = NaHSiO3 + H+ + -llnl_gamma 3 + log_k -8.304 + -delta_H 11.6524 kJ/mol # Calculated enthalpy of reaction NaHSiO3 # Enthalpy of formation: -332.74 kcal/mol - -analytic 3.6045e+001 -9.0411e-003 -6.6605e+003 -1.0447e+001 5.8415e+005 + -analytic 3.6045e+1 -9.0411e-3 -6.6605e+3 -1.0447e+1 5.8415e+5 # -Range: 0-300 -1.0000 Na+ + 1.0000 I- = NaI - -llnl_gamma 3.0 - log_k -1.54 - -delta_H 7.33455 kJ/mol # Calculated enthalpy of reaction NaI +Na+ + I- = NaI + -llnl_gamma 3 + log_k -1.54 + -delta_H 7.33455 kJ/mol # Calculated enthalpy of reaction NaI # Enthalpy of formation: -69.28 kcal/mol - -analytic 9.8742e+001 3.2917e-002 -2.7576e+003 -4.0748e+001 -4.3058e+001 + -analytic 9.8742e+1 3.2917e-2 -2.7576e+3 -4.0748e+1 -4.3058e+1 # -Range: 0-300 -1.0000 Na+ + 1.0000 H2O = NaOH +1.0000 H+ - -llnl_gamma 3.0 - log_k -14.7948 - -delta_H 53.6514 kJ/mol # Calculated enthalpy of reaction NaOH +Na+ + H2O = NaOH + H+ + -llnl_gamma 3 + log_k -14.7948 + -delta_H 53.6514 kJ/mol # Calculated enthalpy of reaction NaOH # Enthalpy of formation: -112.927 kcal/mol - -analytic 8.7326e+001 2.3555e-002 -5.4770e+003 -3.6678e+001 -8.5489e+001 + -analytic 8.7326e+1 2.3555e-2 -5.477e+3 -3.6678e+1 -8.5489e+1 # -Range: 0-300 -2.0000 HPO4-- + 1.0000 Na+ = NaP2O7--- +1.0000 H2O - -llnl_gamma 4.0 - log_k -1.4563 - -delta_H 0 # Not possible to calculate enthalpy of reaction NaP2O7-3 +2 HPO4-2 + Na+ = NaP2O7-3 + H2O + -llnl_gamma 4 + log_k -1.4563 + -delta_H 0 # Not possible to calculate enthalpy of reaction NaP2O7-3 # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Na+ = NaSO4- - -llnl_gamma 4.0 - log_k +0.8200 - -delta_H 0 # Not possible to calculate enthalpy of reaction NaSO4- + +SO4-2 + Na+ = NaSO4- + -llnl_gamma 4 + log_k 0.82 + -delta_H 0 # Not possible to calculate enthalpy of reaction NaSO4- # Enthalpy of formation: -0 kcal/mol - -2.0000 HAcetate + 1.0000 Nd+++ = Nd(Acetate)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.9771 - -delta_H -22.6354 kJ/mol # Calculated enthalpy of reaction Nd(Acetate)2+ + +2 HAcetate + Nd+3 = Nd(Acetate)2+ + 2 H+ + -llnl_gamma 4 + log_k -4.9771 + -delta_H -22.6354 kJ/mol # Calculated enthalpy of reaction Nd(Acetate)2+ # Enthalpy of formation: -404.11 kcal/mol - -analytic -2.2128e+001 1.0975e-003 -7.1543e+002 5.8799e+000 4.1748e+005 + -analytic -2.2128e+1 1.0975e-3 -7.1543e+2 5.8799e+0 4.1748e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Nd+++ = Nd(Acetate)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.2976 - -delta_H -38.8694 kJ/mol # Calculated enthalpy of reaction Nd(Acetate)3 +3 HAcetate + Nd+3 = Nd(Acetate)3 + 3 H+ + -llnl_gamma 3 + log_k -8.2976 + -delta_H -38.8694 kJ/mol # Calculated enthalpy of reaction Nd(Acetate)3 # Enthalpy of formation: -524.09 kcal/mol - -analytic -4.5726e+001 -2.6143e-003 5.9389e+002 1.2679e+001 4.3320e+005 + -analytic -4.5726e+1 -2.6143e-3 5.9389e+2 1.2679e+1 4.332e+5 # -Range: 0-300 -2.0000 HCO3- + 1.0000 Nd+++ = Nd(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -8.0576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(CO3)2- +2 HCO3- + Nd+3 = Nd(CO3)2- + 2 H+ + -llnl_gamma 4 + log_k -8.0576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(CO3)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Nd+++ = Nd(HPO4)2- - -llnl_gamma 4.0 - log_k +9.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(HPO4)2- + +2 HPO4-2 + Nd+3 = Nd(HPO4)2- + -llnl_gamma 4 + log_k 9.1 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(HPO4)2- # Enthalpy of formation: -0 kcal/mol - + # Redundant with NdO2- #4.0000 H2O + 1.0000 Nd+++ = Nd(OH)4- +4.0000 H+ -# -llnl_gamma 4.0 +# -llnl_gamma 4.0 # log_k -37.0803 # -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)4- ## Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Nd+++ = Nd(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -5.1437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(PO4)2-3 + +2 HPO4-2 + Nd+3 = Nd(PO4)2-3 + 2 H+ + -llnl_gamma 4 + log_k -5.1437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(PO4)2-3 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Nd+++ = Nd(SO4)2- - -llnl_gamma 4.0 - log_k -255.7478 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(SO4)2- + +2 SO4-2 + Nd+3 = Nd(SO4)2- + -llnl_gamma 4 + log_k -255.7478 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(SO4)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 Nd+++ + 2.0000 H2O = Nd2(OH)2++++ +2.0000 H+ - -llnl_gamma 5.5 - log_k -13.8902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(OH)2+4 + +2 Nd+3 + 2 H2O = Nd2(OH)2+4 + 2 H+ + -llnl_gamma 5.5 + log_k -13.8902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(OH)2+4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Nd+++ + 1.0000 HAcetate = NdAcetate++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.0891 - -delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction NdAcetate+2 + +Nd+3 + HAcetate = NdAcetate+2 + H+ + -llnl_gamma 4.5 + log_k -2.0891 + -delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction NdAcetate+2 # Enthalpy of formation: -285.47 kcal/mol - -analytic -1.6006e+001 4.1948e-004 -3.6469e+002 4.9280e+000 2.5187e+005 + -analytic -1.6006e+1 4.1948e-4 -3.6469e+2 4.928e+0 2.5187e+5 # -Range: 0-300 -1.0000 Nd+++ + 1.0000 HCO3- = NdCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.6256 - -delta_H 91.6212 kJ/mol # Calculated enthalpy of reaction NdCO3+ +Nd+3 + HCO3- = NdCO3+ + H+ + -llnl_gamma 4 + log_k -2.6256 + -delta_H 91.6212 kJ/mol # Calculated enthalpy of reaction NdCO3+ # Enthalpy of formation: -309.5 kcal/mol - -analytic 2.3399e+002 5.3454e-002 -7.0513e+003 -9.2500e+001 -1.1010e+002 + -analytic 2.3399e+2 5.3454e-2 -7.0513e+3 -9.25e+1 -1.101e+2 # -Range: 0-300 -1.0000 Nd+++ + 1.0000 Cl- = NdCl++ - -llnl_gamma 4.5 - log_k +0.3086 - -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction NdCl+2 +Nd+3 + Cl- = NdCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction NdCl+2 # Enthalpy of formation: -203 kcal/mol - -analytic 9.4587e+001 3.9331e-002 -2.4200e+003 -3.9550e+001 -3.7790e+001 + -analytic 9.4587e+1 3.9331e-2 -2.42e+3 -3.955e+1 -3.779e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Nd+++ = NdCl2+ - -llnl_gamma 4.0 - log_k +0.0308 - -delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction NdCl2+ +2 Cl- + Nd+3 = NdCl2+ + -llnl_gamma 4 + log_k 0.0308 + -delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction NdCl2+ # Enthalpy of formation: -241.5 kcal/mol - -analytic 2.5840e+002 8.4118e-002 -7.2056e+003 -1.0477e+002 -1.1251e+002 + -analytic 2.584e+2 8.4118e-2 -7.2056e+3 -1.0477e+2 -1.1251e+2 # -Range: 0-300 -3.0000 Cl- + 1.0000 Nd+++ = NdCl3 - -llnl_gamma 3.0 - log_k -0.3203 - -delta_H 15.0582 kJ/mol # Calculated enthalpy of reaction NdCl3 +3 Cl- + Nd+3 = NdCl3 + -llnl_gamma 3 + log_k -0.3203 + -delta_H 15.0582 kJ/mol # Calculated enthalpy of reaction NdCl3 # Enthalpy of formation: -282.7 kcal/mol - -analytic 4.9362e+002 1.3485e-001 -1.4309e+004 -1.9645e+002 -2.2343e+002 + -analytic 4.9362e+2 1.3485e-1 -1.4309e+4 -1.9645e+2 -2.2343e+2 # -Range: 0-300 -4.0000 Cl- + 1.0000 Nd+++ = NdCl4- - -llnl_gamma 4.0 - log_k -0.7447 - -delta_H -3.21331 kJ/mol # Calculated enthalpy of reaction NdCl4- +4 Cl- + Nd+3 = NdCl4- + -llnl_gamma 4 + log_k -0.7447 + -delta_H -3.21331 kJ/mol # Calculated enthalpy of reaction NdCl4- # Enthalpy of formation: -327 kcal/mol - -analytic 6.0548e+002 1.4227e-001 -1.8055e+004 -2.3765e+002 -2.8191e+002 + -analytic 6.0548e+2 1.4227e-1 -1.8055e+4 -2.3765e+2 -2.8191e+2 # -Range: 0-300 -1.0000 Nd+++ + 1.0000 F- = NdF++ - -llnl_gamma 4.5 - log_k +4.3687 - -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction NdF+2 +Nd+3 + F- = NdF+2 + -llnl_gamma 4.5 + log_k 4.3687 + -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction NdF+2 # Enthalpy of formation: -241.2 kcal/mol - -analytic 1.1461e+002 4.3014e-002 -3.2461e+003 -4.5326e+001 -5.0687e+001 + -analytic 1.1461e+2 4.3014e-2 -3.2461e+3 -4.5326e+1 -5.0687e+1 # -Range: 0-300 -2.0000 F- + 1.0000 Nd+++ = NdF2+ - -llnl_gamma 4.0 - log_k +7.5646 - -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction NdF2+ +2 F- + Nd+3 = NdF2+ + -llnl_gamma 4 + log_k 7.5646 + -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction NdF2+ # Enthalpy of formation: -323.5 kcal/mol - -analytic 2.7901e+002 8.7910e-002 -7.2424e+003 -1.1046e+002 -1.1309e+002 + -analytic 2.7901e+2 8.791e-2 -7.2424e+3 -1.1046e+2 -1.1309e+2 # -Range: 0-300 -3.0000 F- + 1.0000 Nd+++ = NdF3 - -llnl_gamma 3.0 - log_k +9.8809 - -delta_H -8.1588 kJ/mol # Calculated enthalpy of reaction NdF3 +3 F- + Nd+3 = NdF3 + -llnl_gamma 3 + log_k 9.8809 + -delta_H -8.1588 kJ/mol # Calculated enthalpy of reaction NdF3 # Enthalpy of formation: -408.9 kcal/mol - -analytic 5.2220e+002 1.4154e-001 -1.3697e+004 -2.0551e+002 -2.1388e+002 + -analytic 5.222e+2 1.4154e-1 -1.3697e+4 -2.0551e+2 -2.1388e+2 # -Range: 0-300 -4.0000 F- + 1.0000 Nd+++ = NdF4- - -llnl_gamma 4.0 - log_k +11.8307 - -delta_H -48.5344 kJ/mol # Calculated enthalpy of reaction NdF4- +4 F- + Nd+3 = NdF4- + -llnl_gamma 4 + log_k 11.8307 + -delta_H -48.5344 kJ/mol # Calculated enthalpy of reaction NdF4- # Enthalpy of formation: -498.7 kcal/mol - -analytic 6.1972e+002 1.4620e-001 -1.5869e+004 -2.4175e+002 -2.4780e+002 + -analytic 6.1972e+2 1.462e-1 -1.5869e+4 -2.4175e+2 -2.478e+2 # -Range: 0-300 -1.0000 Nd+++ + 1.0000 HPO4-- + 1.0000 H+ = NdH2PO4++ - -llnl_gamma 4.5 - log_k +9.5152 - -delta_H -15.736 kJ/mol # Calculated enthalpy of reaction NdH2PO4+2 +Nd+3 + HPO4-2 + H+ = NdH2PO4+2 + -llnl_gamma 4.5 + log_k 9.5152 + -delta_H -15.736 kJ/mol # Calculated enthalpy of reaction NdH2PO4+2 # Enthalpy of formation: -479.076 kcal/mol - -analytic 1.2450e+002 6.4953e-002 -4.0524e+002 -5.3728e+001 -6.3603e+000 + -analytic 1.245e+2 6.4953e-2 -4.0524e+2 -5.3728e+1 -6.3603e+0 # -Range: 0-300 -1.0000 Nd+++ + 1.0000 HCO3- = NdHCO3++ - -llnl_gamma 4.5 - log_k +1.8457 - -delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction NdHCO3+2 +Nd+3 + HCO3- = NdHCO3+2 + -llnl_gamma 4.5 + log_k 1.8457 + -delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction NdHCO3+2 # Enthalpy of formation: -329.2 kcal/mol - -analytic 5.5530e+001 3.3254e-002 -7.3859e+002 -2.4690e+001 -1.1542e+001 + -analytic 5.553e+1 3.3254e-2 -7.3859e+2 -2.469e+1 -1.1542e+1 # -Range: 0-300 -1.0000 Nd+++ + 1.0000 HPO4-- = NdHPO4+ - -llnl_gamma 4.0 - log_k +5.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction NdHPO4+ +Nd+3 + HPO4-2 = NdHPO4+ + -llnl_gamma 4 + log_k 5.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction NdHPO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Nd+++ + 1.0000 NO3- = NdNO3++ - -llnl_gamma 4.5 - log_k +0.7902 - -delta_H -27.8529 kJ/mol # Calculated enthalpy of reaction NdNO3+2 + +Nd+3 + NO3- = NdNO3+2 + -llnl_gamma 4.5 + log_k 0.7902 + -delta_H -27.8529 kJ/mol # Calculated enthalpy of reaction NdNO3+2 # Enthalpy of formation: -222.586 kcal/mol - -analytic 3.3850e+001 2.7112e-002 1.4404e+003 -1.8570e+001 2.2466e+001 + -analytic 3.385e+1 2.7112e-2 1.4404e+3 -1.857e+1 2.2466e+1 # -Range: 0-300 -1.0000 Nd+++ + 1.0000 H2O = NdO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -17.0701 - -delta_H 116.386 kJ/mol # Calculated enthalpy of reaction NdO+ +Nd+3 + H2O = NdO+ + 2 H+ + -llnl_gamma 4 + log_k -17.0701 + -delta_H 116.386 kJ/mol # Calculated enthalpy of reaction NdO+ # Enthalpy of formation: -207 kcal/mol - -analytic 1.8961e+002 3.0563e-002 -1.4153e+004 -6.8024e+001 -2.2089e+002 + -analytic 1.8961e+2 3.0563e-2 -1.4153e+4 -6.8024e+1 -2.2089e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Nd+++ = NdO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -37.0721 - -delta_H 298.88 kJ/mol # Calculated enthalpy of reaction NdO2- +2 H2O + Nd+3 = NdO2- + 4 H+ + -llnl_gamma 4 + log_k -37.0721 + -delta_H 298.88 kJ/mol # Calculated enthalpy of reaction NdO2- # Enthalpy of formation: -231.7 kcal/mol - -analytic 1.9606e+002 1.4784e-002 -2.1838e+004 -6.6399e+001 -3.4082e+002 + -analytic 1.9606e+2 1.4784e-2 -2.1838e+4 -6.6399e+1 -3.4082e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Nd+++ = NdO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -26.3702 - -delta_H 230.681 kJ/mol # Calculated enthalpy of reaction NdO2H +2 H2O + Nd+3 = NdO2H + 3 H+ + -llnl_gamma 3 + log_k -26.3702 + -delta_H 230.681 kJ/mol # Calculated enthalpy of reaction NdO2H # Enthalpy of formation: -248 kcal/mol - -analytic 3.4617e+002 4.5955e-002 -2.3960e+004 -1.2361e+002 -3.7398e+002 + -analytic 3.4617e+2 4.5955e-2 -2.396e+4 -1.2361e+2 -3.7398e+2 # -Range: 0-300 -1.0000 Nd+++ + 1.0000 H2O = NdOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -8.1274 - -delta_H 80.8223 kJ/mol # Calculated enthalpy of reaction NdOH+2 +Nd+3 + H2O = NdOH+2 + H+ + -llnl_gamma 4.5 + log_k -8.1274 + -delta_H 80.8223 kJ/mol # Calculated enthalpy of reaction NdOH+2 # Enthalpy of formation: -215.5 kcal/mol - -analytic 6.6963e+001 1.2182e-002 -6.2797e+003 -2.3300e+001 -9.8008e+001 + -analytic 6.6963e+1 1.2182e-2 -6.2797e+3 -2.33e+1 -9.8008e+1 # -Range: 0-300 -1.0000 Nd+++ + 1.0000 HPO4-- = NdPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k -0.5218 - -delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4 +Nd+3 + HPO4-2 = NdPO4 + H+ + -llnl_gamma 3 + log_k -0.5218 + -delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Nd+++ = NdSO4+ - -llnl_gamma 4.0 - log_k +3.6430 - -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction NdSO4+ + +SO4-2 + Nd+3 = NdSO4+ + -llnl_gamma 4 + log_k 3.643 + -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction NdSO4+ # Enthalpy of formation: -379.1 kcal/mol - -analytic 3.0267e+002 8.5362e-002 -8.9211e+003 -1.1902e+002 -1.3929e+002 + -analytic 3.0267e+2 8.5362e-2 -8.9211e+3 -1.1902e+2 -1.3929e+2 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Ni++ = Ni(Acetate)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -7.1908 - -delta_H -25.8571 kJ/mol # Calculated enthalpy of reaction Ni(Acetate)2 +2 HAcetate + Ni+2 = Ni(Acetate)2 + 2 H+ + -llnl_gamma 3 + log_k -7.1908 + -delta_H -25.8571 kJ/mol # Calculated enthalpy of reaction Ni(Acetate)2 # Enthalpy of formation: -251.28 kcal/mol - -analytic -2.9660e+001 1.0643e-003 -1.0060e+003 7.9358e+000 5.2562e+005 + -analytic -2.966e+1 1.0643e-3 -1.006e+3 7.9358e+0 5.2562e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Ni++ = Ni(Acetate)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -11.3543 - -delta_H -53.6807 kJ/mol # Calculated enthalpy of reaction Ni(Acetate)3- +3 HAcetate + Ni+2 = Ni(Acetate)3- + 3 H+ + -llnl_gamma 4 + log_k -11.3543 + -delta_H -53.6807 kJ/mol # Calculated enthalpy of reaction Ni(Acetate)3- # Enthalpy of formation: -374.03 kcal/mol - -analytic 5.0850e+001 -8.2435e-003 -1.3049e+004 -1.5410e+001 1.9704e+006 + -analytic 5.085e+1 -8.2435e-3 -1.3049e+4 -1.541e+1 1.9704e+6 # -Range: 0-300 -2.0000 NH3 + 1.0000 Ni++ = Ni(NH3)2++ - -llnl_gamma 4.5 - log_k +5.0598 - -delta_H -29.7505 kJ/mol # Calculated enthalpy of reaction Ni(NH3)2+2 +2 NH3 + Ni+2 = Ni(NH3)2+2 + -llnl_gamma 4.5 + log_k 5.0598 + -delta_H -29.7505 kJ/mol # Calculated enthalpy of reaction Ni(NH3)2+2 # Enthalpy of formation: -246.398 kJ/mol - -analytic 1.0002e+002 5.2896e-003 -2.5967e+003 -3.5485e+001 -4.0548e+001 + -analytic 1.0002e+2 5.2896e-3 -2.5967e+3 -3.5485e+1 -4.0548e+1 # -Range: 0-300 -6.0000 NH3 + 1.0000 Ni++ = Ni(NH3)6++ - -llnl_gamma 4.5 - log_k +8.7344 - -delta_H -88.0436 kJ/mol # Calculated enthalpy of reaction Ni(NH3)6+2 +6 NH3 + Ni+2 = Ni(NH3)6+2 + -llnl_gamma 4.5 + log_k 8.7344 + -delta_H -88.0436 kJ/mol # Calculated enthalpy of reaction Ni(NH3)6+2 # Enthalpy of formation: -630.039 kJ/mol - -analytic 1.9406e+002 -1.3467e-002 -5.2321e+003 -6.6168e+001 -8.1699e+001 + -analytic 1.9406e+2 -1.3467e-2 -5.2321e+3 -6.6168e+1 -8.1699e+1 # -Range: 0-300 -2.0000 NO3- + 1.0000 Ni++ = Ni(NO3)2 - -llnl_gamma 3.0 - log_k +0.1899 - -delta_H -1.54153 kJ/mol # Calculated enthalpy of reaction Ni(NO3)2 +2 NO3- + Ni+2 = Ni(NO3)2 + -llnl_gamma 3 + log_k 0.1899 + -delta_H -1.54153 kJ/mol # Calculated enthalpy of reaction Ni(NO3)2 # Enthalpy of formation: -469.137 kJ/mol - -analytic -4.2544e+001 -1.0101e-002 1.3496e+003 1.6663e+001 2.2933e+001 + -analytic -4.2544e+1 -1.0101e-2 1.3496e+3 1.6663e+1 2.2933e+1 # -Range: 0-200 -2.0000 H2O + 1.0000 Ni++ = Ni(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -19.9902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)2 +2 H2O + Ni+2 = Ni(OH)2 + 2 H+ + -llnl_gamma 3 + log_k -19.9902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)2 # Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Ni++ = Ni(OH)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -30.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)3- + +3 H2O + Ni+2 = Ni(OH)3- + 3 H+ + -llnl_gamma 4 + log_k -30.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)3- # Enthalpy of formation: -0 kcal/mol - -2.0000 Ni++ + 1.0000 H2O = Ni2OH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -10.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ni2OH+3 + +2 Ni+2 + H2O = Ni2OH+3 + H+ + -llnl_gamma 5 + log_k -10.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni2OH+3 # Enthalpy of formation: -0 kcal/mol - -4.0000 Ni++ + 4.0000 H2O = Ni4(OH)4++++ +4.0000 H+ - -llnl_gamma 5.5 - log_k -27.6803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ni4(OH)4+4 + +4 Ni+2 + 4 H2O = Ni4(OH)4+4 + 4 H+ + -llnl_gamma 5.5 + log_k -27.6803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni4(OH)4+4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Ni++ + 1.0000 Br- = NiBr+ - -llnl_gamma 4.0 - log_k -0.37 - -delta_H 0 # Not possible to calculate enthalpy of reaction NiBr+ + +Ni+2 + Br- = NiBr+ + -llnl_gamma 4 + log_k -0.37 + -delta_H 0 # Not possible to calculate enthalpy of reaction NiBr+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Ni++ + 1.0000 HAcetate = NiAcetate+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.3278 - -delta_H -10.2508 kJ/mol # Calculated enthalpy of reaction NiAcetate+ + +Ni+2 + HAcetate = NiAcetate+ + H+ + -llnl_gamma 4 + log_k -3.3278 + -delta_H -10.2508 kJ/mol # Calculated enthalpy of reaction NiAcetate+ # Enthalpy of formation: -131.45 kcal/mol - -analytic -3.3110e+000 1.6895e-003 -1.0556e+003 2.7168e-002 2.6350e+005 + -analytic -3.311e+0 1.6895e-3 -1.0556e+3 2.7168e-2 2.635e+5 # -Range: 0-300 -1.0000 Ni++ + 1.0000 Cl- = NiCl+ - -llnl_gamma 4.0 - log_k -0.9962 - -delta_H 5.99567 kJ/mol # Calculated enthalpy of reaction NiCl+ +Ni+2 + Cl- = NiCl+ + -llnl_gamma 4 + log_k -0.9962 + -delta_H 5.99567 kJ/mol # Calculated enthalpy of reaction NiCl+ # Enthalpy of formation: -51.4 kcal/mol - -analytic 9.5370e+001 3.8521e-002 -2.1746e+003 -4.0629e+001 -3.3961e+001 + -analytic 9.537e+1 3.8521e-2 -2.1746e+3 -4.0629e+1 -3.3961e+1 # -Range: 0-300 -2.0000 HPO4-- + 1.0000 Ni++ + 1.0000 H+ = NiHP2O7- +1.0000 H2O - -llnl_gamma 4.0 - log_k +9.2680 - -delta_H 0 # Not possible to calculate enthalpy of reaction NiHP2O7- +2 HPO4-2 + Ni+2 + H+ = NiHP2O7- + H2O + -llnl_gamma 4 + log_k 9.268 + -delta_H 0 # Not possible to calculate enthalpy of reaction NiHP2O7- # Enthalpy of formation: -0 kcal/mol - -1.0000 Ni++ + 1.0000 NO3- = NiNO3+ - -llnl_gamma 4.0 - log_k +0.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction NiNO3+ + +Ni+2 + NO3- = NiNO3+ + -llnl_gamma 4 + log_k 0.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction NiNO3+ # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Ni++ = NiP2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +3.1012 - -delta_H 9.68819 kJ/mol # Calculated enthalpy of reaction NiP2O7-2 + +2 HPO4-2 + Ni+2 = NiP2O7-2 + H2O + -llnl_gamma 4 + log_k 3.1012 + -delta_H 9.68819 kJ/mol # Calculated enthalpy of reaction NiP2O7-2 # Enthalpy of formation: -2342.61 kJ/mol - -analytic 4.6809e+002 1.0985e-001 -1.4310e+004 -1.8173e+002 -2.2344e+002 + -analytic 4.6809e+2 1.0985e-1 -1.431e+4 -1.8173e+2 -2.2344e+2 # -Range: 0-300 -1.0000 SO4-- + 1.0000 Ni++ = NiSO4 - -llnl_gamma 3.0 - log_k +2.1257 - -delta_H 2.36814 kJ/mol # Calculated enthalpy of reaction NiSO4 +SO4-2 + Ni+2 = NiSO4 + -llnl_gamma 3 + log_k 2.1257 + -delta_H 2.36814 kJ/mol # Calculated enthalpy of reaction NiSO4 # Enthalpy of formation: -229.734 kcal/mol - -analytic 6.1187e+001 2.4211e-002 -1.2180e+003 -2.5130e+001 -2.0705e+001 + -analytic 6.1187e+1 2.4211e-2 -1.218e+3 -2.513e+1 -2.0705e+1 # -Range: 0-200 -1.0000 SeO4-- + 1.0000 Ni++ = NiSeO4 - -llnl_gamma 3.0 - log_k +2.6700 - -delta_H 0 # Not possible to calculate enthalpy of reaction NiSeO4 +SeO4-2 + Ni+2 = NiSeO4 + -llnl_gamma 3 + log_k 2.67 + -delta_H 0 # Not possible to calculate enthalpy of reaction NiSeO4 # Enthalpy of formation: -0 kcal/mol - -5.0000 HCO3- + 1.0000 Np++++ = Np(CO3)5-6 +5.0000 H+ - -llnl_gamma 4.0 - log_k -13.344 - -delta_H 92.7067 kJ/mol # Calculated enthalpy of reaction Np(CO3)5-6 + +5 HCO3- + Np+4 = Np(CO3)5-6 + 5 H+ + -llnl_gamma 4 + log_k -13.344 + -delta_H 92.7067 kJ/mol # Calculated enthalpy of reaction Np(CO3)5-6 # Enthalpy of formation: -935.22 kcal/mol - -analytic 6.3005e+002 2.3388e-001 -1.8328e+004 -2.6334e+002 -2.8618e+002 + -analytic 6.3005e+2 2.3388e-1 -1.8328e+4 -2.6334e+2 -2.8618e+2 # -Range: 0-300 -2.0000 HPO4-- + 2.0000 H+ + 1.0000 Np+++ = Np(H2PO4)2+ - -llnl_gamma 4.0 - log_k +3.7000 - -delta_H -1.55258 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)2+ +2 HPO4-2 + 2 H+ + Np+3 = Np(H2PO4)2+ + -llnl_gamma 4 + log_k 3.7 + -delta_H -1.55258 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)2+ # Enthalpy of formation: -743.981 kcal/mol - -analytic 7.8161e+002 2.8446e-001 -1.2330e+004 -3.3194e+002 -2.1056e+002 + -analytic 7.8161e+2 2.8446e-1 -1.233e+4 -3.3194e+2 -2.1056e+2 # -Range: 25-150 -3.0000 HPO4-- + 3.0000 H+ + 1.0000 Np+++ = Np(H2PO4)3 - -llnl_gamma 3.0 - log_k +5.6000 - -delta_H -21.8575 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)3 +3 HPO4-2 + 3 H+ + Np+3 = Np(H2PO4)3 + -llnl_gamma 3 + log_k 5.6 + -delta_H -21.8575 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)3 # Enthalpy of formation: -1057.65 kcal/mol - -analytic 1.5150e+003 4.4939e-001 -3.2766e+004 -6.1975e+002 -5.5934e+002 + -analytic 1.515e+3 4.4939e-1 -3.2766e+4 -6.1975e+2 -5.5934e+2 # -Range: 25-150 -2.0000 HPO4-- + 1.0000 Np++++ = Np(HPO4)2 - -llnl_gamma 3.0 - log_k +23.7000 - -delta_H -35.24 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2 +2 HPO4-2 + Np+4 = Np(HPO4)2 + -llnl_gamma 3 + log_k 23.7 + -delta_H -35.24 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2 # Enthalpy of formation: -758.94 kcal/mol - -analytic 4.7722e+002 2.1099e-001 -4.7296e+003 -2.0229e+002 -8.0831e+001 + -analytic 4.7722e+2 2.1099e-1 -4.7296e+3 -2.0229e+2 -8.0831e+1 # -Range: 25-150 -3.0000 HPO4-- + 1.0000 Np++++ = Np(HPO4)3-- - -llnl_gamma 4.0 - log_k +33.4000 - -delta_H -44.9093 kJ/mol # Calculated enthalpy of reaction Np(HPO4)3-2 +3 HPO4-2 + Np+4 = Np(HPO4)3-2 + -llnl_gamma 4 + log_k 33.4 + -delta_H -44.9093 kJ/mol # Calculated enthalpy of reaction Np(HPO4)3-2 # Enthalpy of formation: -1070.07 kcal/mol - -analytic -1.5951e+003 -3.6579e-001 5.1343e+004 6.3262e+002 8.7619e+002 + -analytic -1.5951e+3 -3.6579e-1 5.1343e+4 6.3262e+2 8.7619e+2 # -Range: 25-150 -4.0000 HPO4-- + 1.0000 Np++++ = Np(HPO4)4---- - -llnl_gamma 4.0 - log_k +43.2000 - -delta_H -67.0803 kJ/mol # Calculated enthalpy of reaction Np(HPO4)4-4 +4 HPO4-2 + Np+4 = Np(HPO4)4-4 + -llnl_gamma 4 + log_k 43.2 + -delta_H -67.0803 kJ/mol # Calculated enthalpy of reaction Np(HPO4)4-4 # Enthalpy of formation: -1384.18 kcal/mol - -analytic 5.8359e+003 1.5194e+000 -1.6349e+005 -2.3025e+003 -2.7903e+003 + -analytic 5.8359e+3 1.5194e+0 -1.6349e+5 -2.3025e+3 -2.7903e+3 # -Range: 25-150 -5.0000 HPO4-- + 1.0000 Np++++ = Np(HPO4)5-6 - -llnl_gamma 4.0 - log_k +52.0000 - -delta_H -83.5401 kJ/mol # Calculated enthalpy of reaction Np(HPO4)5-6 +5 HPO4-2 + Np+4 = Np(HPO4)5-6 + -llnl_gamma 4 + log_k 52 + -delta_H -83.5401 kJ/mol # Calculated enthalpy of reaction Np(HPO4)5-6 # Enthalpy of formation: -1696.93 kcal/mol - -analytic -1.8082e+003 -2.0018e-001 7.5155e+004 6.7400e+002 1.2824e+003 + -analytic -1.8082e+3 -2.0018e-1 7.5155e+4 6.74e+2 1.2824e+3 # -Range: 25-150 -2.0000 H2O + 1.0000 Np++++ = Np(OH)2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k -2.8 - -delta_H 77.0669 kJ/mol # Calculated enthalpy of reaction Np(OH)2+2 +2 H2O + Np+4 = Np(OH)2+2 + 2 H+ + -llnl_gamma 4.5 + log_k -2.8 + -delta_H 77.0669 kJ/mol # Calculated enthalpy of reaction Np(OH)2+2 # Enthalpy of formation: -251.102 kcal/mol - -analytic 2.9299e+003 6.5812e-001 -9.5085e+004 -1.1356e+003 -1.6227e+003 + -analytic 2.9299e+3 6.5812e-1 -9.5085e+4 -1.1356e+3 -1.6227e+3 # -Range: 25-150 -3.0000 H2O + 1.0000 Np++++ = Np(OH)3+ +3.0000 H+ - -llnl_gamma 4.0 - log_k -5.8 - -delta_H 99.5392 kJ/mol # Calculated enthalpy of reaction Np(OH)3+ +3 H2O + Np+4 = Np(OH)3+ + 3 H+ + -llnl_gamma 4 + log_k -5.8 + -delta_H 99.5392 kJ/mol # Calculated enthalpy of reaction Np(OH)3+ # Enthalpy of formation: -314.048 kcal/mol - -analytic -4.7723e+003 -1.1810e+000 1.3545e+005 1.8850e+003 2.3117e+003 + -analytic -4.7723e+3 -1.181e+0 1.3545e+5 1.885e+3 2.3117e+3 # -Range: 25-150 -4.0000 H2O + 1.0000 Np++++ = Np(OH)4 +4.0000 H+ - -llnl_gamma 3.0 - log_k -9.6 - -delta_H 109.585 kJ/mol # Calculated enthalpy of reaction Np(OH)4 +4 H2O + Np+4 = Np(OH)4 + 4 H+ + -llnl_gamma 3 + log_k -9.6 + -delta_H 109.585 kJ/mol # Calculated enthalpy of reaction Np(OH)4 # Enthalpy of formation: -379.964 kcal/mol - -analytic -5.5904e+003 -1.3639e+000 1.6112e+005 2.2013e+003 2.7498e+003 + -analytic -5.5904e+3 -1.3639e+0 1.6112e+5 2.2013e+3 2.7498e+3 # -Range: 25-150 -2.0000 SO4-- + 1.0000 Np++++ = Np(SO4)2 - -llnl_gamma 3.0 - log_k +9.9000 - -delta_H 40.005 kJ/mol # Calculated enthalpy of reaction Np(SO4)2 +2 SO4-2 + Np+4 = Np(SO4)2 + -llnl_gamma 3 + log_k 9.9 + -delta_H 40.005 kJ/mol # Calculated enthalpy of reaction Np(SO4)2 # Enthalpy of formation: -558.126 kcal/mol - -analytic -9.0765e+002 -1.8494e-001 2.7951e+004 3.5521e+002 4.7702e+002 + -analytic -9.0765e+2 -1.8494e-1 2.7951e+4 3.5521e+2 4.7702e+2 # -Range: 25-150 -1.0000 Np++++ + 1.0000 Cl- = NpCl+++ - -llnl_gamma 5.0 - log_k +0.2000 - -delta_H 20.3737 kJ/mol # Calculated enthalpy of reaction NpCl+3 +Np+4 + Cl- = NpCl+3 + -llnl_gamma 5 + log_k 0.2 + -delta_H 20.3737 kJ/mol # Calculated enthalpy of reaction NpCl+3 # Enthalpy of formation: -167.951 kcal/mol - -analytic 8.3169e+002 2.6267e-001 -2.1618e+004 -3.3838e+002 -3.6898e+002 + -analytic 8.3169e+2 2.6267e-1 -2.1618e+4 -3.3838e+2 -3.6898e+2 # -Range: 25-150 -2.0000 Cl- + 1.0000 Np++++ = NpCl2++ - -llnl_gamma 4.5 - log_k -0.1 - -delta_H 94.5853 kJ/mol # Calculated enthalpy of reaction NpCl2+2 +2 Cl- + Np+4 = NpCl2+2 + -llnl_gamma 4.5 + log_k -0.1 + -delta_H 94.5853 kJ/mol # Calculated enthalpy of reaction NpCl2+2 # Enthalpy of formation: -190.147 kcal/mol - -analytic -1.5751e+003 -3.8759e-001 4.2054e+004 6.2619e+002 7.1777e+002 + -analytic -1.5751e+3 -3.8759e-1 4.2054e+4 6.2619e+2 7.1777e+2 # -Range: 25-150 -1.0000 Np++++ + 1.0000 F- = NpF+++ - -llnl_gamma 5.0 - log_k +8.7000 - -delta_H -3.43746 kJ/mol # Calculated enthalpy of reaction NpF+3 +Np+4 + F- = NpF+3 + -llnl_gamma 5 + log_k 8.7 + -delta_H -3.43746 kJ/mol # Calculated enthalpy of reaction NpF+3 # Enthalpy of formation: -213.859 kcal/mol - -analytic 2.7613e+000 1.3498e-003 -1.6411e+003 2.9074e+000 3.4192e+005 + -analytic 2.7613e+0 1.3498e-3 -1.6411e+3 2.9074e+0 3.4192e+5 # -Range: 25-150 -2.0000 F- + 1.0000 Np++++ = NpF2++ - -llnl_gamma 4.5 - log_k +15.4000 - -delta_H 6.03094 kJ/mol # Calculated enthalpy of reaction NpF2+2 +2 F- + Np+4 = NpF2+2 + -llnl_gamma 4.5 + log_k 15.4 + -delta_H 6.03094 kJ/mol # Calculated enthalpy of reaction NpF2+2 # Enthalpy of formation: -291.746 kcal/mol - -analytic -2.6793e+002 -4.2056e-002 9.7952e+003 1.0629e+002 1.6715e+002 + -analytic -2.6793e+2 -4.2056e-2 9.7952e+3 1.0629e+2 1.6715e+2 # -Range: 25-150 -1.0000 Np+++ + 1.0000 HPO4-- + 1.0000 H+ = NpH2PO4++ - -llnl_gamma 4.5 - log_k +2.4000 - -delta_H 6.0874 kJ/mol # Calculated enthalpy of reaction NpH2PO4+2 +Np+3 + HPO4-2 + H+ = NpH2PO4+2 + -llnl_gamma 4.5 + log_k 2.4 + -delta_H 6.0874 kJ/mol # Calculated enthalpy of reaction NpH2PO4+2 # Enthalpy of formation: -433.34 kcal/mol - -analytic 6.0731e+003 1.4733e+000 -1.7919e+005 -2.3880e+003 -3.0582e+003 + -analytic 6.0731e+3 1.4733e+0 -1.7919e+5 -2.388e+3 -3.0582e+3 # -Range: 25-150 -1.0000 Np++++ + 1.0000 HPO4-- = NpHPO4++ - -llnl_gamma 4.5 - log_k +12.9000 - -delta_H 7.54554 kJ/mol # Calculated enthalpy of reaction NpHPO4+2 +Np+4 + HPO4-2 = NpHPO4+2 + -llnl_gamma 4.5 + log_k 12.9 + -delta_H 7.54554 kJ/mol # Calculated enthalpy of reaction NpHPO4+2 # Enthalpy of formation: -439.899 kcal/mol - -analytic -7.2792e+003 -1.7476e+000 2.1770e+005 2.8624e+003 3.7154e+003 + -analytic -7.2792e+3 -1.7476e+0 2.177e+5 2.8624e+3 3.7154e+3 # -Range: 25-150 -2.0000 HCO3- + 1.0000 NpO2++ = NpO2(CO3)2-- +2.0000 H+ - -llnl_gamma 4.0 - log_k -6.6576 - -delta_H 57.2588 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-2 +2 HCO3- + NpO2+2 = NpO2(CO3)2-2 + 2 H+ + -llnl_gamma 4 + log_k -6.6576 + -delta_H 57.2588 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-2 # Enthalpy of formation: -521.77 kcal/mol - -analytic 2.6597e+002 7.5850e-002 -9.9987e+003 -1.0576e+002 -1.5610e+002 + -analytic 2.6597e+2 7.585e-2 -9.9987e+3 -1.0576e+2 -1.561e+2 # -Range: 0-300 -2.0000 HCO3- + 1.0000 NpO2+ = NpO2(CO3)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -13.6576 - -delta_H 58.1553 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-3 +2 HCO3- + NpO2+ = NpO2(CO3)2-3 + 2 H+ + -llnl_gamma 4 + log_k -13.6576 + -delta_H 58.1553 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-3 # Enthalpy of formation: -549.642 kcal/mol - -analytic 2.6012e+002 7.3174e-002 -1.0250e+004 -1.0556e+002 -1.6002e+002 + -analytic 2.6012e+2 7.3174e-2 -1.025e+4 -1.0556e+2 -1.6002e+2 # -Range: 0-300 -3.0000 HCO3- + 1.0000 NpO2+ = NpO2(CO3)3-5 +3.0000 H+ - -llnl_gamma 4.0 - log_k -22.4864 - -delta_H 70.176 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-5 +3 HCO3- + NpO2+ = NpO2(CO3)3-5 + 3 H+ + -llnl_gamma 4 + log_k -22.4864 + -delta_H 70.176 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-5 # Enthalpy of formation: -711.667 kcal/mol - -analytic 3.7433e+002 1.2938e-001 -1.2791e+004 -1.5861e+002 -1.9970e+002 + -analytic 3.7433e+2 1.2938e-1 -1.2791e+4 -1.5861e+2 -1.997e+2 # -Range: 0-300 -3.0000 HCO3- + 1.0000 NpO2++ = NpO2(CO3)3---- +3.0000 H+ - -llnl_gamma 4.0 - log_k -10.5864 - -delta_H 3.14711 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-4 +3 HCO3- + NpO2+2 = NpO2(CO3)3-4 + 3 H+ + -llnl_gamma 4 + log_k -10.5864 + -delta_H 3.14711 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-4 # Enthalpy of formation: -699.601 kcal/mol - -analytic 3.7956e+002 1.1163e-001 -1.0607e+004 -1.5674e+002 -1.6562e+002 + -analytic 3.7956e+2 1.1163e-1 -1.0607e+4 -1.5674e+2 -1.6562e+2 # -Range: 0-300 -1.0000 NpO2+ + 1.0000 HCO3- = NpO2CO3- +1.0000 H+ - -llnl_gamma 4.0 - log_k -5.7288 - -delta_H 69.1634 kJ/mol # Calculated enthalpy of reaction NpO2CO3- +NpO2+ + HCO3- = NpO2CO3- + H+ + -llnl_gamma 4 + log_k -5.7288 + -delta_H 69.1634 kJ/mol # Calculated enthalpy of reaction NpO2CO3- # Enthalpy of formation: -382.113 kcal/mol - -analytic 1.4634e+002 2.6576e-002 -8.2036e+003 -5.3534e+001 -1.2805e+002 + -analytic 1.4634e+2 2.6576e-2 -8.2036e+3 -5.3534e+1 -1.2805e+2 # -Range: 0-300 -1.0000 NpO2+ + 1.0000 Cl- = NpO2Cl - -llnl_gamma 3.0 - log_k -0.4 - -delta_H 15.4492 kJ/mol # Calculated enthalpy of reaction NpO2Cl +NpO2+ + Cl- = NpO2Cl + -llnl_gamma 3 + log_k -0.4 + -delta_H 15.4492 kJ/mol # Calculated enthalpy of reaction NpO2Cl # Enthalpy of formation: -269.986 kcal/mol - -analytic 4.5109e+002 9.0437e-002 -1.5453e+004 -1.7241e+002 -2.6371e+002 + -analytic 4.5109e+2 9.0437e-2 -1.5453e+4 -1.7241e+2 -2.6371e+2 # -Range: 25-150 -1.0000 NpO2++ + 1.0000 Cl- = NpO2Cl+ - -llnl_gamma 4.0 - log_k -0.2 - -delta_H 11.6239 kJ/mol # Calculated enthalpy of reaction NpO2Cl+ +NpO2+2 + Cl- = NpO2Cl+ + -llnl_gamma 4 + log_k -0.2 + -delta_H 11.6239 kJ/mol # Calculated enthalpy of reaction NpO2Cl+ # Enthalpy of formation: -242.814 kcal/mol - -analytic -1.2276e+003 -2.5435e-001 3.8507e+004 4.7447e+002 6.5715e+002 + -analytic -1.2276e+3 -2.5435e-1 3.8507e+4 4.7447e+2 6.5715e+2 # -Range: 25-150 -1.0000 NpO2+ + 1.0000 F- = NpO2F - -llnl_gamma 3.0 - log_k +1.0000 - -delta_H 34.2521 kJ/mol # Calculated enthalpy of reaction NpO2F +NpO2+ + F- = NpO2F + -llnl_gamma 3 + log_k 1 + -delta_H 34.2521 kJ/mol # Calculated enthalpy of reaction NpO2F # Enthalpy of formation: -305.709 kcal/mol - -analytic -1.9364e+002 -4.4083e-002 4.5602e+003 7.7791e+001 7.7840e+001 + -analytic -1.9364e+2 -4.4083e-2 4.5602e+3 7.7791e+1 7.784e+1 # -Range: 25-150 -1.0000 NpO2++ + 1.0000 F- = NpO2F+ - -llnl_gamma 4.0 - log_k +4.6000 - -delta_H 0.883568 kJ/mol # Calculated enthalpy of reaction NpO2F+ +NpO2+2 + F- = NpO2F+ + -llnl_gamma 4 + log_k 4.6 + -delta_H 0.883568 kJ/mol # Calculated enthalpy of reaction NpO2F+ # Enthalpy of formation: -285.598 kcal/mol - -analytic 9.6320e+002 2.4799e-001 -2.7614e+004 -3.7985e+002 -4.7128e+002 + -analytic 9.632e+2 2.4799e-1 -2.7614e+4 -3.7985e+2 -4.7128e+2 # -Range: 25-150 -2.0000 F- + 1.0000 NpO2++ = NpO2F2 - -llnl_gamma 3.0 - log_k +7.8000 - -delta_H 2.60319 kJ/mol # Calculated enthalpy of reaction NpO2F2 +2 F- + NpO2+2 = NpO2F2 + -llnl_gamma 3 + log_k 7.8 + -delta_H 2.60319 kJ/mol # Calculated enthalpy of reaction NpO2F2 # Enthalpy of formation: -365.337 kcal/mol - -analytic 1.9648e+002 6.4083e-002 -4.5601e+003 -7.7790e+001 -7.7840e+001 + -analytic 1.9648e+2 6.4083e-2 -4.5601e+3 -7.779e+1 -7.784e+1 # -Range: 25-150 -1.0000 NpO2+ + 1.0000 HPO4-- + 1.0000 H+ = NpO2H2PO4 - -llnl_gamma 3.0 - log_k +0.6000 - -delta_H 18.717 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4 +NpO2+ + HPO4-2 + H+ = NpO2H2PO4 + -llnl_gamma 3 + log_k 0.6 + -delta_H 18.717 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4 # Enthalpy of formation: -538.087 kcal/mol - -analytic 1.0890e+003 2.7738e-001 -3.0654e+004 -4.3171e+002 -5.2317e+002 + -analytic 1.089e+3 2.7738e-1 -3.0654e+4 -4.3171e+2 -5.2317e+2 # -Range: 25-150 -1.0000 NpO2++ + 1.0000 HPO4-- + 1.0000 H+ = NpO2H2PO4+ - -llnl_gamma 4.0 - log_k +2.3000 - -delta_H 9.31014 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4+ +NpO2+2 + HPO4-2 + H+ = NpO2H2PO4+ + -llnl_gamma 4 + log_k 2.3 + -delta_H 9.31014 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4+ # Enthalpy of formation: -512.249 kcal/mol - -analytic -5.6996e+003 -1.4008e+000 1.6898e+005 2.2441e+003 2.8838e+003 + -analytic -5.6996e+3 -1.4008e+0 1.6898e+5 2.2441e+3 2.8838e+3 # -Range: 25-150 -1.0000 NpO2++ + 1.0000 HPO4-- = NpO2HPO4 - -llnl_gamma 3.0 - log_k +8.2000 - -delta_H -6.47609 kJ/mol # Calculated enthalpy of reaction NpO2HPO4 +NpO2+2 + HPO4-2 = NpO2HPO4 + -llnl_gamma 3 + log_k 8.2 + -delta_H -6.47609 kJ/mol # Calculated enthalpy of reaction NpO2HPO4 # Enthalpy of formation: -516.022 kcal/mol - -analytic 4.8515e+003 1.2189e+000 -1.4069e+005 -1.9135e+003 -2.4011e+003 + -analytic 4.8515e+3 1.2189e+0 -1.4069e+5 -1.9135e+3 -2.4011e+3 # -Range: 25-150 -1.0000 NpO2+ + 1.0000 HPO4-- = NpO2HPO4- - -llnl_gamma 4.0 - log_k +3.5000 - -delta_H 49.8668 kJ/mol # Calculated enthalpy of reaction NpO2HPO4- +NpO2+ + HPO4-2 = NpO2HPO4- + -llnl_gamma 4 + log_k 3.5 + -delta_H 49.8668 kJ/mol # Calculated enthalpy of reaction NpO2HPO4- # Enthalpy of formation: -530.642 kcal/mol - -analytic -4.1705e+003 -9.9302e-001 1.2287e+005 1.6399e+003 2.0969e+003 + -analytic -4.1705e+3 -9.9302e-1 1.2287e+5 1.6399e+3 2.0969e+3 # -Range: 25-150 -1.0000 NpO2+ + 1.0000 H2O = NpO2OH +1.0000 H+ - -llnl_gamma 3.0 - log_k -8.9 - -delta_H 43.6285 kJ/mol # Calculated enthalpy of reaction NpO2OH +NpO2+ + H2O = NpO2OH + H+ + -llnl_gamma 3 + log_k -8.9 + -delta_H 43.6285 kJ/mol # Calculated enthalpy of reaction NpO2OH # Enthalpy of formation: -291.635 kcal/mol - -analytic -4.5710e+002 -1.2286e-001 1.0640e+004 1.8151e+002 1.8163e+002 + -analytic -4.571e+2 -1.2286e-1 1.064e+4 1.8151e+2 1.8163e+2 # -Range: 25-150 -1.0000 NpO2++ + 1.0000 H2O = NpO2OH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -5.2 - -delta_H 43.3805 kJ/mol # Calculated enthalpy of reaction NpO2OH+ +NpO2+2 + H2O = NpO2OH+ + H+ + -llnl_gamma 4 + log_k -5.2 + -delta_H 43.3805 kJ/mol # Calculated enthalpy of reaction NpO2OH+ # Enthalpy of formation: -263.608 kcal/mol - -analytic 1.7485e+002 4.0017e-002 -7.5154e+003 -6.7399e+001 -1.2823e+002 + -analytic 1.7485e+2 4.0017e-2 -7.5154e+3 -6.7399e+1 -1.2823e+2 # -Range: 25-150 -1.0000 SO4-- + 1.0000 NpO2++ = NpO2SO4 - -llnl_gamma 3.0 - log_k +3.3000 - -delta_H 19.8789 kJ/mol # Calculated enthalpy of reaction NpO2SO4 +SO4-2 + NpO2+2 = NpO2SO4 + -llnl_gamma 3 + log_k 3.3 + -delta_H 19.8789 kJ/mol # Calculated enthalpy of reaction NpO2SO4 # Enthalpy of formation: -418.308 kcal/mol - -analytic -1.5624e+002 7.3296e-003 6.7555e+003 5.4435e+001 1.1527e+002 + -analytic -1.5624e+2 7.3296e-3 6.7555e+3 5.4435e+1 1.1527e+2 # -Range: 25-150 -1.0000 SO4-- + 1.0000 NpO2+ = NpO2SO4- - -llnl_gamma 4.0 - log_k +0.4000 - -delta_H 19.1395 kJ/mol # Calculated enthalpy of reaction NpO2SO4- +SO4-2 + NpO2+ = NpO2SO4- + -llnl_gamma 4 + log_k 0.4 + -delta_H 19.1395 kJ/mol # Calculated enthalpy of reaction NpO2SO4- # Enthalpy of formation: -446.571 kcal/mol - -analytic -3.1804e+002 -9.3472e-002 7.6002e+003 1.2965e+002 1.2973e+002 + -analytic -3.1804e+2 -9.3472e-2 7.6002e+3 1.2965e+2 1.2973e+2 # -Range: 25-150 -1.0000 Np+++ + 1.0000 H2O = NpOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7 - -delta_H 50.1031 kJ/mol # Calculated enthalpy of reaction NpOH+2 +Np+3 + H2O = NpOH+2 + H+ + -llnl_gamma 4.5 + log_k -7 + -delta_H 50.1031 kJ/mol # Calculated enthalpy of reaction NpOH+2 # Enthalpy of formation: -182.322 kcal/mol - -analytic 1.4062e+002 3.2671e-002 -6.7555e+003 -5.4435e+001 -1.1526e+002 + -analytic 1.4062e+2 3.2671e-2 -6.7555e+3 -5.4435e+1 -1.1526e+2 # -Range: 25-150 -1.0000 Np++++ + 1.0000 H2O = NpOH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -1 - -delta_H 51.0089 kJ/mol # Calculated enthalpy of reaction NpOH+3 +Np+4 + H2O = NpOH+3 + H+ + -llnl_gamma 5 + log_k -1 + -delta_H 51.0089 kJ/mol # Calculated enthalpy of reaction NpOH+3 # Enthalpy of formation: -189.013 kcal/mol - -analytic -1.8373e+002 -5.2443e-002 2.7025e+003 7.6503e+001 4.6154e+001 + -analytic -1.8373e+2 -5.2443e-2 2.7025e+3 7.6503e+1 4.6154e+1 # -Range: 25-150 -1.0000 SO4-- + 1.0000 Np++++ = NpSO4++ - -llnl_gamma 4.5 - log_k +5.5000 - -delta_H 20.7377 kJ/mol # Calculated enthalpy of reaction NpSO4+2 +SO4-2 + Np+4 = NpSO4+2 + -llnl_gamma 4.5 + log_k 5.5 + -delta_H 20.7377 kJ/mol # Calculated enthalpy of reaction NpSO4+2 # Enthalpy of formation: -345.331 kcal/mol - -analytic 3.9477e+002 1.1981e-001 -1.0978e+004 -1.5687e+002 -1.8736e+002 + -analytic 3.9477e+2 1.1981e-1 -1.0978e+4 -1.5687e+2 -1.8736e+2 # -Range: 25-150 -1.0000 H2O = OH- +1.0000 H+ - -llnl_gamma 3.5 - log_k -13.9951 - -delta_H 55.8146 kJ/mol # Calculated enthalpy of reaction OH- +H2O = OH- + H+ + -llnl_gamma 3.5 + log_k -13.9951 + -delta_H 55.8146 kJ/mol # Calculated enthalpy of reaction OH- # Enthalpy of formation: -54.977 kcal/mol - -analytic -6.7506e+001 -3.0619e-002 -1.9901e+003 2.8004e+001 -3.1033e+001 + -analytic -6.7506e+1 -3.0619e-2 -1.9901e+3 2.8004e+1 -3.1033e+1 # -Range: 0-300 -2.0000 HPO4-- = P2O7---- +1.0000 H2O - -llnl_gamma 4.0 - log_k -3.7463 - -delta_H 27.2256 kJ/mol # Calculated enthalpy of reaction P2O7-4 +2 HPO4-2 = P2O7-4 + H2O + -llnl_gamma 4 + log_k -3.7463 + -delta_H 27.2256 kJ/mol # Calculated enthalpy of reaction P2O7-4 # Enthalpy of formation: -2271.1 kJ/mol - -analytic 4.0885e+002 1.3243e-001 -1.1373e+004 -1.6727e+002 -1.7758e+002 + -analytic 4.0885e+2 1.3243e-1 -1.1373e+4 -1.6727e+2 -1.7758e+2 # -Range: 0-300 -3.0000 H+ + 1.0000 HPO4-- = PH4+ +2.0000 O2 - -llnl_gamma 4.0 - log_k -212.7409 - -delta_H 0 # Not possible to calculate enthalpy of reaction PH4+ +3 H+ + HPO4-2 = PH4+ + 2 O2 + -llnl_gamma 4 + log_k -212.7409 + -delta_H 0 # Not possible to calculate enthalpy of reaction PH4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- + 1.0000 H+ + 1.0000 F- = PO3F-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +7.1993 - -delta_H 0 # Not possible to calculate enthalpy of reaction PO3F-2 + +HPO4-2 + H+ + F- = PO3F-2 + H2O + -llnl_gamma 4 + log_k 7.1993 + -delta_H 0 # Not possible to calculate enthalpy of reaction PO3F-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 HPO4-- = PO4--- +1.0000 H+ - -llnl_gamma 4.0 - log_k -12.3218 - -delta_H 14.7068 kJ/mol # Calculated enthalpy of reaction PO4-3 + +HPO4-2 = PO4-3 + H+ + -llnl_gamma 4 + log_k -12.3218 + -delta_H 14.7068 kJ/mol # Calculated enthalpy of reaction PO4-3 # Enthalpy of formation: -305.3 kcal/mol - -analytic -7.6170e+001 -3.3574e-002 1.3405e+002 2.9658e+001 2.1140e+000 + -analytic -7.617e+1 -3.3574e-2 1.3405e+2 2.9658e+1 2.114e+0 # -Range: 0-300 -2.0000 BrO3- + 1.0000 Pb++ = Pb(BrO3)2 - -llnl_gamma 3.0 - log_k +5.1939 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(BrO3)2 +2 BrO3- + Pb+2 = Pb(BrO3)2 + -llnl_gamma 3 + log_k 5.1939 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(BrO3)2 # Enthalpy of formation: -0 kcal/mol - -2.0000 HAcetate + 1.0000 Pb++ = Pb(Acetate)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -6.1133 - -delta_H 10.5437 kJ/mol # Calculated enthalpy of reaction Pb(Acetate)2 + +2 HAcetate + Pb+2 = Pb(Acetate)2 + 2 H+ + -llnl_gamma 3 + log_k -6.1133 + -delta_H 10.5437 kJ/mol # Calculated enthalpy of reaction Pb(Acetate)2 # Enthalpy of formation: -229.46 kcal/mol - -analytic -1.7315e+001 -1.0618e-003 -3.6365e+003 6.9263e+000 5.8659e+005 + -analytic -1.7315e+1 -1.0618e-3 -3.6365e+3 6.9263e+0 5.8659e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Pb++ = Pb(Acetate)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -8.972 - -delta_H -2.84512 kJ/mol # Calculated enthalpy of reaction Pb(Acetate)3- +3 HAcetate + Pb+2 = Pb(Acetate)3- + 3 H+ + -llnl_gamma 4 + log_k -8.972 + -delta_H -2.84512 kJ/mol # Calculated enthalpy of reaction Pb(Acetate)3- # Enthalpy of formation: -348.76 kcal/mol - -analytic 1.2417e+001 -3.1481e-003 -9.4152e+003 -1.6846e+000 1.3623e+006 + -analytic 1.2417e+1 -3.1481e-3 -9.4152e+3 -1.6846e+0 1.3623e+6 # -Range: 0-300 -2.0000 HCO3- + 1.0000 Pb++ = Pb(CO3)2-- +2.0000 H+ - -llnl_gamma 4.0 - log_k -11.2576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(CO3)2-2 +2 HCO3- + Pb+2 = Pb(CO3)2-2 + 2 H+ + -llnl_gamma 4 + log_k -11.2576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(CO3)2-2 # Enthalpy of formation: -0 kcal/mol - -2.0000 ClO3- + 1.0000 Pb++ = Pb(ClO3)2 - -llnl_gamma 3.0 - log_k -0.5133 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(ClO3)2 + +2 ClO3- + Pb+2 = Pb(ClO3)2 + -llnl_gamma 3 + log_k -0.5133 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(ClO3)2 # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Pb++ = Pb(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -17.0902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)2 + +2 H2O + Pb+2 = Pb(OH)2 + 2 H+ + -llnl_gamma 3 + log_k -17.0902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)2 # Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Pb++ = Pb(OH)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -28.0852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)3- + +3 H2O + Pb+2 = Pb(OH)3- + 3 H+ + -llnl_gamma 4 + log_k -28.0852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)3- # Enthalpy of formation: -0 kcal/mol - -2.0000 Thiocyanate- + 1.0000 Pb++ = Pb(Thiocyanate)2 - -llnl_gamma 3.0 - log_k +1.2455 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2 + +2 Thiocyanate- + Pb+2 = Pb(Thiocyanate)2 + -llnl_gamma 3 + log_k 1.2455 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2 # Enthalpy of formation: -0 kcal/mol - -2.0000 Pb++ + 1.0000 H2O = Pb2OH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -6.3951 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2OH+3 + +2 Pb+2 + H2O = Pb2OH+3 + H+ + -llnl_gamma 5 + log_k -6.3951 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2OH+3 # Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 3.0000 Pb++ = Pb3(OH)4++ +4.0000 H+ - -llnl_gamma 4.5 - log_k -23.8803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(OH)4+2 + +4 H2O + 3 Pb+2 = Pb3(OH)4+2 + 4 H+ + -llnl_gamma 4.5 + log_k -23.8803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(OH)4+2 # Enthalpy of formation: -0 kcal/mol - -4.0000 Pb++ + 4.0000 H2O = Pb4(OH)4++++ +4.0000 H+ - -llnl_gamma 5.5 - log_k -20.8803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4(OH)4+4 + +4 Pb+2 + 4 H2O = Pb4(OH)4+4 + 4 H+ + -llnl_gamma 5.5 + log_k -20.8803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4(OH)4+4 # Enthalpy of formation: -0 kcal/mol - -8.0000 H2O + 6.0000 Pb++ = Pb6(OH)8++++ +8.0000 H+ - -llnl_gamma 5.5 - log_k -43.5606 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb6(OH)8+4 + +8 H2O + 6 Pb+2 = Pb6(OH)8+4 + 8 H+ + -llnl_gamma 5.5 + log_k -43.5606 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb6(OH)8+4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 Br- = PbBr+ - -llnl_gamma 4.0 - log_k +1.1831 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr+ + +Pb+2 + Br- = PbBr+ + -llnl_gamma 4 + log_k 1.1831 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr+ # Enthalpy of formation: -0 kcal/mol - -2.0000 Br- + 1.0000 Pb++ = PbBr2 - -llnl_gamma 3.0 - log_k +1.5062 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr2 + +2 Br- + Pb+2 = PbBr2 + -llnl_gamma 3 + log_k 1.5062 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr2 # Enthalpy of formation: -0 kcal/mol - -3.0000 Br- + 1.0000 Pb++ = PbBr3- - -llnl_gamma 4.0 - log_k +1.2336 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr3- + +3 Br- + Pb+2 = PbBr3- + -llnl_gamma 4 + log_k 1.2336 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr3- # Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 BrO3- = PbBrO3+ - -llnl_gamma 4.0 - log_k +1.9373 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbBrO3+ + +Pb+2 + BrO3- = PbBrO3+ + -llnl_gamma 4 + log_k 1.9373 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBrO3+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 HAcetate = PbAcetate+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.3603 - -delta_H -2.33147e-15 kJ/mol # Calculated enthalpy of reaction PbAcetate+ + +Pb+2 + HAcetate = PbAcetate+ + H+ + -llnl_gamma 4 + log_k -2.3603 + -delta_H -2.33147e-15 kJ/mol # Calculated enthalpy of reaction PbAcetate+ # Enthalpy of formation: -115.88 kcal/mol - -analytic -2.6822e+001 1.0992e-003 7.3688e+002 8.4407e+000 7.0266e+004 + -analytic -2.6822e+1 1.0992e-3 7.3688e+2 8.4407e+0 7.0266e+4 # -Range: 0-300 -1.0000 Pb++ + 1.0000 HCO3- = PbCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -3.7488 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbCO3 +Pb+2 + HCO3- = PbCO3 + H+ + -llnl_gamma 3 + log_k -3.7488 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbCO3 # Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 Cl- = PbCl+ - -llnl_gamma 4.0 - log_k +1.4374 - -delta_H 4.53127 kJ/mol # Calculated enthalpy of reaction PbCl+ + +Pb+2 + Cl- = PbCl+ + -llnl_gamma 4 + log_k 1.4374 + -delta_H 4.53127 kJ/mol # Calculated enthalpy of reaction PbCl+ # Enthalpy of formation: -38.63 kcal/mol - -analytic 1.1948e+002 4.3527e-002 -2.7666e+003 -4.9190e+001 -4.3206e+001 + -analytic 1.1948e+2 4.3527e-2 -2.7666e+3 -4.919e+1 -4.3206e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Pb++ = PbCl2 - -llnl_gamma 3.0 - log_k +2.0026 - -delta_H 8.14206 kJ/mol # Calculated enthalpy of reaction PbCl2 +2 Cl- + Pb+2 = PbCl2 + -llnl_gamma 3 + log_k 2.0026 + -delta_H 8.14206 kJ/mol # Calculated enthalpy of reaction PbCl2 # Enthalpy of formation: -77.7 kcal/mol - -analytic 2.2537e+002 7.7574e-002 -5.5112e+003 -9.2131e+001 -8.6064e+001 + -analytic 2.2537e+2 7.7574e-2 -5.5112e+3 -9.2131e+1 -8.6064e+1 # -Range: 0-300 -3.0000 Cl- + 1.0000 Pb++ = PbCl3- - -llnl_gamma 4.0 - log_k +1.6881 - -delta_H 7.86174 kJ/mol # Calculated enthalpy of reaction PbCl3- +3 Cl- + Pb+2 = PbCl3- + -llnl_gamma 4 + log_k 1.6881 + -delta_H 7.86174 kJ/mol # Calculated enthalpy of reaction PbCl3- # Enthalpy of formation: -117.7 kcal/mol - -analytic 2.5254e+002 8.9159e-002 -6.0116e+003 -1.0395e+002 -9.3880e+001 + -analytic 2.5254e+2 8.9159e-2 -6.0116e+3 -1.0395e+2 -9.388e+1 # -Range: 0-300 -4.0000 Cl- + 1.0000 Pb++ = PbCl4-- - -llnl_gamma 4.0 - log_k +1.4909 - -delta_H -7.18811 kJ/mol # Calculated enthalpy of reaction PbCl4-2 +4 Cl- + Pb+2 = PbCl4-2 + -llnl_gamma 4 + log_k 1.4909 + -delta_H -7.18811 kJ/mol # Calculated enthalpy of reaction PbCl4-2 # Enthalpy of formation: -161.23 kcal/mol - -analytic 1.4048e+002 7.6332e-002 -1.1507e+003 -6.3786e+001 -1.7997e+001 + -analytic 1.4048e+2 7.6332e-2 -1.1507e+3 -6.3786e+1 -1.7997e+1 # -Range: 0-300 -1.0000 Pb++ + 1.0000 ClO3- = PbClO3+ - -llnl_gamma 4.0 - log_k -0.2208 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbClO3+ +Pb+2 + ClO3- = PbClO3+ + -llnl_gamma 4 + log_k -0.2208 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbClO3+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 F- = PbF+ - -llnl_gamma 4.0 - log_k +0.8284 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbF+ + +Pb+2 + F- = PbF+ + -llnl_gamma 4 + log_k 0.8284 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbF+ # Enthalpy of formation: -0 kcal/mol - -2.0000 F- + 1.0000 Pb++ = PbF2 - -llnl_gamma 3.0 - log_k +1.6132 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbF2 + +2 F- + Pb+2 = PbF2 + -llnl_gamma 3 + log_k 1.6132 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbF2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 HPO4-- + 1.0000 H+ = PbH2PO4+ - -llnl_gamma 4.0 - log_k +1.5000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbH2PO4+ + +Pb+2 + HPO4-2 + H+ = PbH2PO4+ + -llnl_gamma 4 + log_k 1.5 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbH2PO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 HPO4-- = PbHPO4 - -llnl_gamma 3.0 - log_k +3.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4 + +Pb+2 + HPO4-2 = PbHPO4 + -llnl_gamma 3 + log_k 3.1 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 I- = PbI+ - -llnl_gamma 4.0 - log_k +1.9597 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbI+ + +Pb+2 + I- = PbI+ + -llnl_gamma 4 + log_k 1.9597 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbI+ # Enthalpy of formation: -0 kcal/mol - -2.0000 I- + 1.0000 Pb++ = PbI2 - -llnl_gamma 3.0 - log_k +2.7615 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbI2 + +2 I- + Pb+2 = PbI2 + -llnl_gamma 3 + log_k 2.7615 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbI2 # Enthalpy of formation: -0 kcal/mol - -3.0000 I- + 1.0000 Pb++ = PbI3- - -llnl_gamma 4.0 - log_k +3.3355 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbI3- + +3 I- + Pb+2 = PbI3- + -llnl_gamma 4 + log_k 3.3355 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbI3- # Enthalpy of formation: -0 kcal/mol - -4.0000 I- + 1.0000 Pb++ = PbI4-- - -llnl_gamma 4.0 - log_k +4.0672 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbI4-2 + +4 I- + Pb+2 = PbI4-2 + -llnl_gamma 4 + log_k 4.0672 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbI4-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 NO3- = PbNO3+ - -llnl_gamma 4.0 - log_k +1.2271 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbNO3+ + +Pb+2 + NO3- = PbNO3+ + -llnl_gamma 4 + log_k 1.2271 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbNO3+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Pb++ + 1.0000 H2O = PbOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -7.6951 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbOH+ + +Pb+2 + H2O = PbOH+ + H+ + -llnl_gamma 4 + log_k -7.6951 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbOH+ # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Pb++ = PbP2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +7.4136 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbP2O7-2 + +2 HPO4-2 + Pb+2 = PbP2O7-2 + H2O + -llnl_gamma 4 + log_k 7.4136 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbP2O7-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Thiocyanate- + 1.0000 Pb++ = PbThiocyanate+ - -llnl_gamma 4.0 - log_k +0.9827 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbThiocyanate+ + +Thiocyanate- + Pb+2 = PbThiocyanate+ + -llnl_gamma 4 + log_k 0.9827 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbThiocyanate+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Pd++ + 1.0000 Cl- = PdCl+ - -llnl_gamma 4.0 - log_k +6.0993 - -delta_H -31.995 kJ/mol # Calculated enthalpy of reaction PdCl+ + +Pd+2 + Cl- = PdCl+ + -llnl_gamma 4 + log_k 6.0993 + -delta_H -31.995 kJ/mol # Calculated enthalpy of reaction PdCl+ # Enthalpy of formation: -5.5 kcal/mol - -analytic 7.2852e+001 3.6886e-002 7.3102e+002 -3.2402e+001 1.1385e+001 + -analytic 7.2852e+1 3.6886e-2 7.3102e+2 -3.2402e+1 1.1385e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Pd++ = PdCl2 - -llnl_gamma 3.0 - log_k +10.7327 - -delta_H -66.1658 kJ/mol # Calculated enthalpy of reaction PdCl2 +2 Cl- + Pd+2 = PdCl2 + -llnl_gamma 3 + log_k 10.7327 + -delta_H -66.1658 kJ/mol # Calculated enthalpy of reaction PdCl2 # Enthalpy of formation: -53.6 kcal/mol - -analytic 1.6849e+002 7.9321e-002 8.2874e+002 -7.4416e+001 1.2882e+001 + -analytic 1.6849e+2 7.9321e-2 8.2874e+2 -7.4416e+1 1.2882e+1 # -Range: 0-300 -3.0000 Cl- + 1.0000 Pd++ = PdCl3- - -llnl_gamma 4.0 - log_k +13.0937 - -delta_H -101.592 kJ/mol # Calculated enthalpy of reaction PdCl3- +3 Cl- + Pd+2 = PdCl3- + -llnl_gamma 4 + log_k 13.0937 + -delta_H -101.592 kJ/mol # Calculated enthalpy of reaction PdCl3- # Enthalpy of formation: -102 kcal/mol - -analytic 4.5978e+001 6.2999e-002 6.9333e+003 -3.0257e+001 1.0817e+002 + -analytic 4.5978e+1 6.2999e-2 6.9333e+3 -3.0257e+1 1.0817e+2 # -Range: 0-300 -4.0000 Cl- + 1.0000 Pd++ = PdCl4-- - -llnl_gamma 4.0 - log_k +15.1615 - -delta_H -152.08 kJ/mol # Calculated enthalpy of reaction PdCl4-2 +4 Cl- + Pd+2 = PdCl4-2 + -llnl_gamma 4 + log_k 15.1615 + -delta_H -152.08 kJ/mol # Calculated enthalpy of reaction PdCl4-2 # Enthalpy of formation: -154 kcal/mol - -analytic -3.2209e+001 5.3432e-002 1.2180e+004 -3.7814e+000 1.9006e+002 + -analytic -3.2209e+1 5.3432e-2 1.218e+4 -3.7814e+0 1.9006e+2 # -Range: 0-300 -1.0000 Pd++ + 1.0000 H2O = PdO +2.0000 H+ - -llnl_gamma 3.0 - log_k -2.19 - -delta_H 6.43081 kJ/mol # Calculated enthalpy of reaction PdO +Pd+2 + H2O = PdO + 2 H+ + -llnl_gamma 3 + log_k -2.19 + -delta_H 6.43081 kJ/mol # Calculated enthalpy of reaction PdO # Enthalpy of formation: -24.7 kcal/mol - -analytic 1.3587e+002 2.9292e-002 -4.6645e+003 -5.2997e+001 -7.2825e+001 + -analytic 1.3587e+2 2.9292e-2 -4.6645e+3 -5.2997e+1 -7.2825e+1 # -Range: 0-300 -1.0000 Pd++ + 1.0000 H2O = PdOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -1.0905 - -delta_H -3.19239 kJ/mol # Calculated enthalpy of reaction PdOH+ +Pd+2 + H2O = PdOH+ + H+ + -llnl_gamma 4 + log_k -1.0905 + -delta_H -3.19239 kJ/mol # Calculated enthalpy of reaction PdOH+ # Enthalpy of formation: -27 kcal/mol - -analytic 1.4291e+001 5.8382e-003 -1.9881e+002 -6.6475e+000 -3.1065e+000 + -analytic 1.4291e+1 5.8382e-3 -1.9881e+2 -6.6475e+0 -3.1065e+0 # -Range: 0-300 -2.0000 HCO3- + 1.0000 Pm+++ = Pm(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.9576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(CO3)2- +2 HCO3- + Pm+3 = Pm(CO3)2- + 2 H+ + -llnl_gamma 4 + log_k -7.9576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(CO3)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Pm+++ = Pm(HPO4)2- - -llnl_gamma 4.0 - log_k +9.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(HPO4)2- + +2 HPO4-2 + Pm+3 = Pm(HPO4)2- + -llnl_gamma 4 + log_k 9.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(HPO4)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Pm+++ = Pm(OH)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -16.7902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)2+ + +2 H2O + Pm+3 = Pm(OH)2+ + 2 H+ + -llnl_gamma 4 + log_k -16.7902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)2+ # Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Pm+++ = Pm(OH)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -26.1852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3 + +3 H2O + Pm+3 = Pm(OH)3 + 3 H+ + -llnl_gamma 3 + log_k -26.1852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3 # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Pm+++ = Pm(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.6837 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(PO4)2-3 + +2 HPO4-2 + Pm+3 = Pm(PO4)2-3 + 2 H+ + -llnl_gamma 4 + log_k -4.6837 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(PO4)2-3 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Pm+++ = Pm(SO4)2- - -llnl_gamma 4.0 - log_k +5.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(SO4)2- + +2 SO4-2 + Pm+3 = Pm(SO4)2- + -llnl_gamma 4 + log_k 5.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(SO4)2- # Enthalpy of formation: -0 kcal/mol - -1.0000 Pm+++ + 1.0000 HCO3- = PmCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.6288 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmCO3+ + +Pm+3 + HCO3- = PmCO3+ + H+ + -llnl_gamma 4 + log_k -2.6288 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmCO3+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Pm+++ + 1.0000 Cl- = PmCl++ - -llnl_gamma 4.5 - log_k +0.3400 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmCl+2 + +Pm+3 + Cl- = PmCl+2 + -llnl_gamma 4.5 + log_k 0.34 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmCl+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Pm+++ + 1.0000 F- = PmF++ - -llnl_gamma 4.5 - log_k +3.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmF+2 + +Pm+3 + F- = PmF+2 + -llnl_gamma 4.5 + log_k 3.8 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmF+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Pm+++ + 1.0000 HPO4-- + 1.0000 H+ = PmH2PO4++ - -llnl_gamma 4.5 - log_k +9.6054 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmH2PO4+2 + +Pm+3 + HPO4-2 + H+ = PmH2PO4+2 + -llnl_gamma 4.5 + log_k 9.6054 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmH2PO4+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Pm+++ + 1.0000 HCO3- = PmHCO3++ - -llnl_gamma 4.5 - log_k +2.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmHCO3+2 + +Pm+3 + HCO3- = PmHCO3+2 + -llnl_gamma 4.5 + log_k 2.1 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmHCO3+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Pm+++ + 1.0000 HPO4-- = PmHPO4+ - -llnl_gamma 4.0 - log_k +5.5000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmHPO4+ + +Pm+3 + HPO4-2 = PmHPO4+ + -llnl_gamma 4 + log_k 5.5 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmHPO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Pm+++ + 1.0000 NO3- = PmNO3++ - -llnl_gamma 4.5 - log_k +1.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmNO3+2 + +Pm+3 + NO3- = PmNO3+2 + -llnl_gamma 4.5 + log_k 1.1 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmNO3+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Pm+++ + 1.0000 H2O = PmOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.9951 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmOH+2 + +Pm+3 + H2O = PmOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.9951 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmOH+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Pm+++ + 1.0000 HPO4-- = PmPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k -0.3718 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4 + +Pm+3 + HPO4-2 = PmPO4 + H+ + -llnl_gamma 3 + log_k -0.3718 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Pm+++ = PmSO4+ - -llnl_gamma 4.0 - log_k +3.5000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmSO4+ + +SO4-2 + Pm+3 = PmSO4+ + -llnl_gamma 4 + log_k 3.5 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmSO4+ # Enthalpy of formation: -0 kcal/mol - -2.0000 HAcetate + 1.0000 Pr+++ = Pr(Acetate)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.8525 - -delta_H -23.8906 kJ/mol # Calculated enthalpy of reaction Pr(Acetate)2+ + +2 HAcetate + Pr+3 = Pr(Acetate)2+ + 2 H+ + -llnl_gamma 4 + log_k -4.8525 + -delta_H -23.8906 kJ/mol # Calculated enthalpy of reaction Pr(Acetate)2+ # Enthalpy of formation: -406.71 kcal/mol - -analytic -1.6464e+001 6.2989e-004 -4.4771e+002 3.6947e+000 3.3816e+005 + -analytic -1.6464e+1 6.2989e-4 -4.4771e+2 3.6947e+0 3.3816e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Pr+++ = Pr(Acetate)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.2023 - -delta_H -40.3756 kJ/mol # Calculated enthalpy of reaction Pr(Acetate)3 +3 HAcetate + Pr+3 = Pr(Acetate)3 + 3 H+ + -llnl_gamma 3 + log_k -8.2023 + -delta_H -40.3756 kJ/mol # Calculated enthalpy of reaction Pr(Acetate)3 # Enthalpy of formation: -526.75 kcal/mol - -analytic -1.2007e+001 4.9332e-004 0.0000e+000 0.0000e+000 3.2789e+005 + -analytic -1.2007e+1 4.9332e-4 0e+0 0e+0 3.2789e+5 # -Range: 0-300 -2.0000 HCO3- + 1.0000 Pr+++ = Pr(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -8.1076 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(CO3)2- +2 HCO3- + Pr+3 = Pr(CO3)2- + 2 H+ + -llnl_gamma 4 + log_k -8.1076 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(CO3)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Pr+++ = Pr(HPO4)2- - -llnl_gamma 4.0 - log_k +8.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(HPO4)2- + +2 HPO4-2 + Pr+3 = Pr(HPO4)2- + -llnl_gamma 4 + log_k 8.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(HPO4)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Pr+++ = Pr(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -5.5637 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(PO4)2-3 + +2 HPO4-2 + Pr+3 = Pr(PO4)2-3 + 2 H+ + -llnl_gamma 4 + log_k -5.5637 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(PO4)2-3 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Pr+++ = Pr(SO4)2- - -llnl_gamma 4.0 - log_k +4.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(SO4)2- + +2 SO4-2 + Pr+3 = Pr(SO4)2- + -llnl_gamma 4 + log_k 4.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(SO4)2- # Enthalpy of formation: -0 kcal/mol - -1.0000 Pr+++ + 1.0000 HAcetate = PrAcetate++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.0451 - -delta_H -12.4683 kJ/mol # Calculated enthalpy of reaction PrAcetate+2 + +Pr+3 + HAcetate = PrAcetate+2 + H+ + -llnl_gamma 4.5 + log_k -2.0451 + -delta_H -12.4683 kJ/mol # Calculated enthalpy of reaction PrAcetate+2 # Enthalpy of formation: -287.88 kcal/mol - -analytic -8.5624e+000 9.3878e-004 -5.7551e+002 2.2087e+000 2.4126e+005 + -analytic -8.5624e+0 9.3878e-4 -5.7551e+2 2.2087e+0 2.4126e+5 # -Range: 0-300 -1.0000 Pr+++ + 1.0000 HCO3- = PrCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.7722 - -delta_H 92.458 kJ/mol # Calculated enthalpy of reaction PrCO3+ +Pr+3 + HCO3- = PrCO3+ + H+ + -llnl_gamma 4 + log_k -2.7722 + -delta_H 92.458 kJ/mol # Calculated enthalpy of reaction PrCO3+ # Enthalpy of formation: -311.6 kcal/mol - -analytic 2.2079e+002 5.2156e-002 -6.5821e+003 -8.7701e+001 -1.0277e+002 + -analytic 2.2079e+2 5.2156e-2 -6.5821e+3 -8.7701e+1 -1.0277e+2 # -Range: 0-300 -1.0000 Pr+++ + 1.0000 Cl- = PrCl++ - -llnl_gamma 4.5 - log_k +0.3086 - -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction PrCl+2 +Pr+3 + Cl- = PrCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction PrCl+2 # Enthalpy of formation: -205.3 kcal/mol - -analytic 7.5152e+001 3.7446e-002 -1.6661e+003 -3.2490e+001 -2.6020e+001 + -analytic 7.5152e+1 3.7446e-2 -1.6661e+3 -3.249e+1 -2.602e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Pr+++ = PrCl2+ - -llnl_gamma 4.0 - log_k +0.0308 - -delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction PrCl2+ +2 Cl- + Pr+3 = PrCl2+ + -llnl_gamma 4 + log_k 0.0308 + -delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction PrCl2+ # Enthalpy of formation: -243.8 kcal/mol - -analytic 2.2848e+002 8.1250e-002 -6.0401e+003 -9.3909e+001 -9.4318e+001 + -analytic 2.2848e+2 8.125e-2 -6.0401e+3 -9.3909e+1 -9.4318e+1 # -Range: 0-300 -3.0000 Cl- + 1.0000 Pr+++ = PrCl3 - -llnl_gamma 3.0 - log_k -0.3203 - -delta_H 14.2214 kJ/mol # Calculated enthalpy of reaction PrCl3 +3 Cl- + Pr+3 = PrCl3 + -llnl_gamma 3 + log_k -0.3203 + -delta_H 14.2214 kJ/mol # Calculated enthalpy of reaction PrCl3 # Enthalpy of formation: -285.2 kcal/mol - -analytic 4.5016e+002 1.3095e-001 -1.2588e+004 -1.8075e+002 -1.9656e+002 + -analytic 4.5016e+2 1.3095e-1 -1.2588e+4 -1.8075e+2 -1.9656e+2 # -Range: 0-300 -4.0000 Cl- + 1.0000 Pr+++ = PrCl4- - -llnl_gamma 4.0 - log_k -0.7447 - -delta_H -4.05011 kJ/mol # Calculated enthalpy of reaction PrCl4- +4 Cl- + Pr+3 = PrCl4- + -llnl_gamma 4 + log_k -0.7447 + -delta_H -4.05011 kJ/mol # Calculated enthalpy of reaction PrCl4- # Enthalpy of formation: -329.5 kcal/mol - -analytic 5.4245e+002 1.3647e-001 -1.5564e+004 -2.1485e+002 -2.4302e+002 + -analytic 5.4245e+2 1.3647e-1 -1.5564e+4 -2.1485e+2 -2.4302e+2 # -Range: 0-300 -1.0000 Pr+++ + 1.0000 F- = PrF++ - -llnl_gamma 4.5 - log_k +4.2221 - -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction PrF+2 +Pr+3 + F- = PrF+2 + -llnl_gamma 4.5 + log_k 4.2221 + -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction PrF+2 # Enthalpy of formation: -243.4 kcal/mol - -analytic 9.5146e+001 4.1115e-002 -2.5463e+003 -3.8236e+001 -3.9760e+001 + -analytic 9.5146e+1 4.1115e-2 -2.5463e+3 -3.8236e+1 -3.976e+1 # -Range: 0-300 -2.0000 F- + 1.0000 Pr+++ = PrF2+ - -llnl_gamma 4.0 - log_k +7.3447 - -delta_H 14.644 kJ/mol # Calculated enthalpy of reaction PrF2+ +2 F- + Pr+3 = PrF2+ + -llnl_gamma 4 + log_k 7.3447 + -delta_H 14.644 kJ/mol # Calculated enthalpy of reaction PrF2+ # Enthalpy of formation: -325.6 kcal/mol - -analytic 2.4997e+002 8.5251e-002 -6.1908e+003 -9.9912e+001 -9.6675e+001 + -analytic 2.4997e+2 8.5251e-2 -6.1908e+3 -9.9912e+1 -9.6675e+1 # -Range: 0-300 -3.0000 F- + 1.0000 Pr+++ = PrF3 - -llnl_gamma 3.0 - log_k +9.6610 - -delta_H -6.4852 kJ/mol # Calculated enthalpy of reaction PrF3 +3 F- + Pr+3 = PrF3 + -llnl_gamma 3 + log_k 9.661 + -delta_H -6.4852 kJ/mol # Calculated enthalpy of reaction PrF3 # Enthalpy of formation: -410.8 kcal/mol - -analytic 4.7885e+002 1.3764e-001 -1.2080e+004 -1.8980e+002 -1.8864e+002 + -analytic 4.7885e+2 1.3764e-1 -1.208e+4 -1.898e+2 -1.8864e+2 # -Range: 0-300 -4.0000 F- + 1.0000 Pr+++ = PrF4- - -llnl_gamma 4.0 - log_k +11.5375 - -delta_H -47.2792 kJ/mol # Calculated enthalpy of reaction PrF4- +4 F- + Pr+3 = PrF4- + -llnl_gamma 4 + log_k 11.5375 + -delta_H -47.2792 kJ/mol # Calculated enthalpy of reaction PrF4- # Enthalpy of formation: -500.7 kcal/mol - -analytic 5.5774e+002 1.4067e-001 -1.3523e+004 -2.1933e+002 -2.1118e+002 + -analytic 5.5774e+2 1.4067e-1 -1.3523e+4 -2.1933e+2 -2.1118e+2 # -Range: 0-300 -1.0000 Pr+++ + 1.0000 HPO4-- + 1.0000 H+ = PrH2PO4++ - -llnl_gamma 4.5 - log_k +9.5950 - -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction PrH2PO4+2 +Pr+3 + HPO4-2 + H+ = PrH2PO4+2 + -llnl_gamma 4.5 + log_k 9.595 + -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction PrH2PO4+2 # Enthalpy of formation: -481.5 kcal/mol - -analytic 1.0501e+002 6.3059e-002 3.8161e+002 -4.6656e+001 5.9234e+000 + -analytic 1.0501e+2 6.3059e-2 3.8161e+2 -4.6656e+1 5.9234e+0 # -Range: 0-300 -1.0000 Pr+++ + 1.0000 HCO3- = PrHCO3++ - -llnl_gamma 4.5 - log_k +1.9190 - -delta_H -12.9788 kJ/mol # Calculated enthalpy of reaction PrHCO3+2 +Pr+3 + HCO3- = PrHCO3+2 + -llnl_gamma 4.5 + log_k 1.919 + -delta_H -12.9788 kJ/mol # Calculated enthalpy of reaction PrHCO3+2 # Enthalpy of formation: -336.8 kcal/mol - -analytic 2.2010e+001 2.8541e-002 1.4574e+003 -1.3522e+001 2.2734e+001 + -analytic 2.201e+1 2.8541e-2 1.4574e+3 -1.3522e+1 2.2734e+1 # -Range: 0-300 -1.0000 Pr+++ + 1.0000 HPO4-- = PrHPO4+ - -llnl_gamma 4.0 - log_k +5.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PrHPO4+ +Pr+3 + HPO4-2 = PrHPO4+ + -llnl_gamma 4 + log_k 5.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction PrHPO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Pr+++ + 1.0000 NO3- = PrNO3++ - -llnl_gamma 4.5 - log_k +0.6546 - -delta_H -27.9115 kJ/mol # Calculated enthalpy of reaction PrNO3+2 + +Pr+3 + NO3- = PrNO3+2 + -llnl_gamma 4.5 + log_k 0.6546 + -delta_H -27.9115 kJ/mol # Calculated enthalpy of reaction PrNO3+2 # Enthalpy of formation: -224.9 kcal/mol - -analytic 1.4297e+001 2.5214e-002 2.1756e+003 -1.1490e+001 3.3943e+001 + -analytic 1.4297e+1 2.5214e-2 2.1756e+3 -1.149e+1 3.3943e+1 # -Range: 0-300 -1.0000 Pr+++ + 1.0000 H2O = PrO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -17.29 - -delta_H 117.642 kJ/mol # Calculated enthalpy of reaction PrO+ +Pr+3 + H2O = PrO+ + 2 H+ + -llnl_gamma 4 + log_k -17.29 + -delta_H 117.642 kJ/mol # Calculated enthalpy of reaction PrO+ # Enthalpy of formation: -209 kcal/mol - -analytic 1.7927e+002 2.9467e-002 -1.3815e+004 -6.4259e+001 -2.1562e+002 + -analytic 1.7927e+2 2.9467e-2 -1.3815e+4 -6.4259e+1 -2.1562e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Pr+++ = PrO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -37.5852 - -delta_H 301.39 kJ/mol # Calculated enthalpy of reaction PrO2- +2 H2O + Pr+3 = PrO2- + 4 H+ + -llnl_gamma 4 + log_k -37.5852 + -delta_H 301.39 kJ/mol # Calculated enthalpy of reaction PrO2- # Enthalpy of formation: -233.4 kcal/mol - -analytic -4.4480e+001 -1.6327e-002 -7.9031e+003 1.9348e+001 -8.5440e+005 + -analytic -4.448e+1 -1.6327e-2 -7.9031e+3 1.9348e+1 -8.544e+5 # -Range: 0-300 -2.0000 H2O + 1.0000 Pr+++ = PrO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -26.5901 - -delta_H 231.517 kJ/mol # Calculated enthalpy of reaction PrO2H +2 H2O + Pr+3 = PrO2H + 3 H+ + -llnl_gamma 3 + log_k -26.5901 + -delta_H 231.517 kJ/mol # Calculated enthalpy of reaction PrO2H # Enthalpy of formation: -250.1 kcal/mol - -analytic 3.3930e+002 4.4894e-002 -2.3769e+004 -1.2106e+002 -3.7099e+002 + -analytic 3.393e+2 4.4894e-2 -2.3769e+4 -1.2106e+2 -3.7099e+2 # -Range: 0-300 -1.0000 Pr+++ + 1.0000 H2O = PrOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -8.274 - -delta_H 81.2407 kJ/mol # Calculated enthalpy of reaction PrOH+2 +Pr+3 + H2O = PrOH+2 + H+ + -llnl_gamma 4.5 + log_k -8.274 + -delta_H 81.2407 kJ/mol # Calculated enthalpy of reaction PrOH+2 # Enthalpy of formation: -217.7 kcal/mol - -analytic 5.6599e+001 1.1073e-002 -5.9197e+003 -1.9525e+001 -9.2388e+001 + -analytic 5.6599e+1 1.1073e-2 -5.9197e+3 -1.9525e+1 -9.2388e+1 # -Range: 0-300 -1.0000 Pr+++ + 1.0000 HPO4-- = PrPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k -0.7218 - -delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4 +Pr+3 + HPO4-2 = PrPO4 + H+ + -llnl_gamma 3 + log_k -0.7218 + -delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Pr+++ = PrSO4+ - -llnl_gamma 4.0 - log_k -3.687 - -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction PrSO4+ + +SO4-2 + Pr+3 = PrSO4+ + -llnl_gamma 4 + log_k -3.687 + -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction PrSO4+ # Enthalpy of formation: -381.5 kcal/mol - -analytic 2.9156e+002 8.4671e-002 -1.0638e+004 -1.1509e+002 -1.6608e+002 + -analytic 2.9156e+2 8.4671e-2 -1.0638e+4 -1.1509e+2 -1.6608e+2 # -Range: 0-300 -2.0000 HPO4-- + 1.0000 Pu++++ = Pu(HPO4)2 - -llnl_gamma 3.0 - log_k +23.8483 - -delta_H 25.9279 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2 +2 HPO4-2 + Pu+4 = Pu(HPO4)2 + -llnl_gamma 3 + log_k 23.8483 + -delta_H 25.9279 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2 # Enthalpy of formation: -3094.13 kJ/mol - -analytic 9.2387e+002 3.2577e-001 -2.0881e+004 -3.7466e+002 -3.5492e+002 + -analytic 9.2387e+2 3.2577e-1 -2.0881e+4 -3.7466e+2 -3.5492e+2 # -Range: 0-200 -3.0000 HPO4-- + 1.0000 Pu++++ = Pu(HPO4)3-- - -llnl_gamma 4.0 - log_k +33.4599 - -delta_H -6.49412 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)3-2 +3 HPO4-2 + Pu+4 = Pu(HPO4)3-2 + -llnl_gamma 4 + log_k 33.4599 + -delta_H -6.49412 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)3-2 # Enthalpy of formation: -4418.63 kJ/mol - -analytic 6.4515e+002 2.3011e-001 -1.2752e+004 -2.5761e+002 -1.9917e+002 + -analytic 6.4515e+2 2.3011e-1 -1.2752e+4 -2.5761e+2 -1.9917e+2 # -Range: 0-300 -4.0000 HPO4-- + 1.0000 Pu++++ = Pu(HPO4)4---- - -llnl_gamma 4.0 - log_k +43.2467 - -delta_H -77.4832 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)4-4 +4 HPO4-2 + Pu+4 = Pu(HPO4)4-4 + -llnl_gamma 4 + log_k 43.2467 + -delta_H -77.4832 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)4-4 # Enthalpy of formation: -5781.7 kJ/mol - -analytic 8.5301e+002 3.0730e-001 -1.3644e+004 -3.4573e+002 -2.1316e+002 + -analytic 8.5301e+2 3.073e-1 -1.3644e+4 -3.4573e+2 -2.1316e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Pu++++ = Pu(OH)2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k -2.3235 - -delta_H 74.3477 kJ/mol # Calculated enthalpy of reaction Pu(OH)2+2 +2 H2O + Pu+4 = Pu(OH)2+2 + 2 H+ + -llnl_gamma 4.5 + log_k -2.3235 + -delta_H 74.3477 kJ/mol # Calculated enthalpy of reaction Pu(OH)2+2 # Enthalpy of formation: -1033.22 kJ/mol - -analytic 7.5979e+001 6.8394e-003 -6.3710e+003 -2.3833e+001 -9.9435e+001 + -analytic 7.5979e+1 6.8394e-3 -6.371e+3 -2.3833e+1 -9.9435e+1 # -Range: 0-300 -3.0000 H2O + 1.0000 Pu++++ = Pu(OH)3+ +3.0000 H+ - -llnl_gamma 4.0 - log_k -5.281 - -delta_H 96.578 kJ/mol # Calculated enthalpy of reaction Pu(OH)3+ +3 H2O + Pu+4 = Pu(OH)3+ + 3 H+ + -llnl_gamma 4 + log_k -5.281 + -delta_H 96.578 kJ/mol # Calculated enthalpy of reaction Pu(OH)3+ # Enthalpy of formation: -1296.83 kJ/mol - -analytic 1.0874e+002 1.4199e-002 -8.4954e+003 -3.6278e+001 -1.3259e+002 + -analytic 1.0874e+2 1.4199e-2 -8.4954e+3 -3.6278e+1 -1.3259e+2 # -Range: 0-300 -4.0000 H2O + 1.0000 Pu++++ = Pu(OH)4 +4.0000 H+ - -llnl_gamma 3.0 - log_k -9.5174 - -delta_H 109.113 kJ/mol # Calculated enthalpy of reaction Pu(OH)4 +4 H2O + Pu+4 = Pu(OH)4 + 4 H+ + -llnl_gamma 3 + log_k -9.5174 + -delta_H 109.113 kJ/mol # Calculated enthalpy of reaction Pu(OH)4 # Enthalpy of formation: -1570.13 kJ/mol - -analytic 2.7913e+002 1.0252e-001 -1.1289e+004 -1.1369e+002 -1.9181e+002 + -analytic 2.7913e+2 1.0252e-1 -1.1289e+4 -1.1369e+2 -1.9181e+2 # -Range: 0-200 -2.0000 SO4-- + 1.0000 Pu++++ = Pu(SO4)2 - -llnl_gamma 3.0 - log_k +10.2456 - -delta_H 41.0122 kJ/mol # Calculated enthalpy of reaction Pu(SO4)2 +2 SO4-2 + Pu+4 = Pu(SO4)2 + -llnl_gamma 3 + log_k 10.2456 + -delta_H 41.0122 kJ/mol # Calculated enthalpy of reaction Pu(SO4)2 # Enthalpy of formation: -2314.08 kJ/mol - -analytic 5.3705e+002 1.9308e-001 -1.3213e+004 -2.1824e+002 -2.2457e+002 + -analytic 5.3705e+2 1.9308e-1 -1.3213e+4 -2.1824e+2 -2.2457e+2 # -Range: 0-200 -2.0000 SO4-- + 1.0000 Pu+++ = Pu(SO4)2- - -llnl_gamma 4.0 - log_k +6.3200 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pu(SO4)2- +2 SO4-2 + Pu+3 = Pu(SO4)2- + -llnl_gamma 4 + log_k 6.32 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pu(SO4)2- # Enthalpy of formation: -0 kcal/mol - -1.0000 Pu++++ + 1.0000 F- = PuF+++ - -llnl_gamma 5.0 - log_k +8.4600 - -delta_H 0 # Not possible to calculate enthalpy of reaction PuF+3 + +Pu+4 + F- = PuF+3 + -llnl_gamma 5 + log_k 8.46 + -delta_H 0 # Not possible to calculate enthalpy of reaction PuF+3 # Enthalpy of formation: -0 kcal/mol - -2.0000 F- + 1.0000 Pu++++ = PuF2++ - -llnl_gamma 4.5 - log_k +15.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PuF2+2 + +2 F- + Pu+4 = PuF2+2 + -llnl_gamma 4.5 + log_k 15.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction PuF2+2 # Enthalpy of formation: -0 kcal/mol - -3.0000 F- + 1.0000 Pu++++ = PuF3+ - -llnl_gamma 4.0 - log_k +5.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PuF3+ + +3 F- + Pu+4 = PuF3+ + -llnl_gamma 4 + log_k 5.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction PuF3+ # Enthalpy of formation: -0 kcal/mol - -4.0000 F- + 1.0000 Pu++++ = PuF4 - -llnl_gamma 3.0 - log_k +4.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PuF4 + +4 F- + Pu+4 = PuF4 + -llnl_gamma 3 + log_k 4.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction PuF4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Pu+++ + 1.0000 HPO4-- + 1.0000 H+ = PuH2PO4++ - -llnl_gamma 4.5 - log_k +9.6817 - -delta_H 28.597 kJ/mol # Calculated enthalpy of reaction PuH2PO4+2 + +Pu+3 + HPO4-2 + H+ = PuH2PO4+2 + -llnl_gamma 4.5 + log_k 9.6817 + -delta_H 28.597 kJ/mol # Calculated enthalpy of reaction PuH2PO4+2 # Enthalpy of formation: -1855.04 kJ/mol - -analytic 2.1595e+002 6.4502e-002 -6.4723e+003 -8.2341e+001 -1.0106e+002 + -analytic 2.1595e+2 6.4502e-2 -6.4723e+3 -8.2341e+1 -1.0106e+2 # -Range: 0-300 -1.0000 Pu++++ + 1.0000 HPO4-- = PuHPO4++ - -llnl_gamma 4.5 - log_k +13.0103 - -delta_H 40.306 kJ/mol # Calculated enthalpy of reaction PuHPO4+2 +Pu+4 + HPO4-2 = PuHPO4+2 + -llnl_gamma 4.5 + log_k 13.0103 + -delta_H 40.306 kJ/mol # Calculated enthalpy of reaction PuHPO4+2 # Enthalpy of formation: -1787.67 kJ/mol - -analytic 2.2662e+002 7.1073e-002 -6.9134e+003 -8.5504e+001 -1.0794e+002 + -analytic 2.2662e+2 7.1073e-2 -6.9134e+3 -8.5504e+1 -1.0794e+2 # -Range: 0-300 -2.0000 HCO3- + 1.0000 PuO2++ = PuO2(CO3)2-- +2.0000 H+ - -llnl_gamma 4.0 - log_k -5.7428 - -delta_H 52.3345 kJ/mol # Calculated enthalpy of reaction PuO2(CO3)2-2 +2 HCO3- + PuO2+2 = PuO2(CO3)2-2 + 2 H+ + -llnl_gamma 4 + log_k -5.7428 + -delta_H 52.3345 kJ/mol # Calculated enthalpy of reaction PuO2(CO3)2-2 # Enthalpy of formation: -2149.11 kJ/mol - -analytic 2.6589e+002 7.6132e-002 -9.7187e+003 -1.0577e+002 -1.5173e+002 + -analytic 2.6589e+2 7.6132e-2 -9.7187e+3 -1.0577e+2 -1.5173e+2 # -Range: 0-300 -1.0000 PuO2++ + 1.0000 Cl- = PuO2Cl+ - -llnl_gamma 4.0 - log_k -0.2084 - -delta_H 11.6127 kJ/mol # Calculated enthalpy of reaction PuO2Cl+ +PuO2+2 + Cl- = PuO2Cl+ + -llnl_gamma 4 + log_k -0.2084 + -delta_H 11.6127 kJ/mol # Calculated enthalpy of reaction PuO2Cl+ # Enthalpy of formation: -977.045 kJ/mol - -analytic 9.8385e+001 3.8617e-002 -2.5210e+003 -4.1075e+001 -3.9367e+001 + -analytic 9.8385e+1 3.8617e-2 -2.521e+3 -4.1075e+1 -3.9367e+1 # -Range: 0-300 -1.0000 PuO2++ + 1.0000 F- = PuO2F+ - -llnl_gamma 4.0 - log_k +5.6674 - -delta_H -5.2094 kJ/mol # Calculated enthalpy of reaction PuO2F+ +PuO2+2 + F- = PuO2F+ + -llnl_gamma 4 + log_k 5.6674 + -delta_H -5.2094 kJ/mol # Calculated enthalpy of reaction PuO2F+ # Enthalpy of formation: -1162.13 kJ/mol - -analytic 1.1412e+002 4.1224e-002 -2.0503e+003 -4.6009e+001 -3.2027e+001 + -analytic 1.1412e+2 4.1224e-2 -2.0503e+3 -4.6009e+1 -3.2027e+1 # -Range: 0-300 -2.0000 F- + 1.0000 PuO2++ = PuO2F2 - -llnl_gamma 3.0 - log_k +10.9669 - -delta_H -15.4738 kJ/mol # Calculated enthalpy of reaction PuO2F2 +2 F- + PuO2+2 = PuO2F2 + -llnl_gamma 3 + log_k 10.9669 + -delta_H -15.4738 kJ/mol # Calculated enthalpy of reaction PuO2F2 # Enthalpy of formation: -1507.75 kJ/mol - -analytic 2.5502e+002 9.1597e-002 -4.4557e+003 -1.0362e+002 -7.5752e+001 + -analytic 2.5502e+2 9.1597e-2 -4.4557e+3 -1.0362e+2 -7.5752e+1 # -Range: 0-200 -3.0000 F- + 1.0000 PuO2++ = PuO2F3- - -llnl_gamma 4.0 - log_k +15.9160 - -delta_H -29.4032 kJ/mol # Calculated enthalpy of reaction PuO2F3- +3 F- + PuO2+2 = PuO2F3- + -llnl_gamma 4 + log_k 15.916 + -delta_H -29.4032 kJ/mol # Calculated enthalpy of reaction PuO2F3- # Enthalpy of formation: -1857.02 kJ/mol - -analytic 3.6102e+002 8.6364e-002 -8.7129e+003 -1.3805e+002 -1.3606e+002 + -analytic 3.6102e+2 8.6364e-2 -8.7129e+3 -1.3805e+2 -1.3606e+2 # -Range: 0-300 -4.0000 F- + 1.0000 PuO2++ = PuO2F4-- - -llnl_gamma 4.0 - log_k +18.7628 - -delta_H -39.9786 kJ/mol # Calculated enthalpy of reaction PuO2F4-2 +4 F- + PuO2+2 = PuO2F4-2 + -llnl_gamma 4 + log_k 18.7628 + -delta_H -39.9786 kJ/mol # Calculated enthalpy of reaction PuO2F4-2 # Enthalpy of formation: -2202.95 kJ/mol - -analytic 4.6913e+002 1.3649e-001 -9.8336e+003 -1.8510e+002 -1.5358e+002 + -analytic 4.6913e+2 1.3649e-1 -9.8336e+3 -1.851e+2 -1.5358e+2 # -Range: 0-300 -1.0000 PuO2++ + 1.0000 HPO4-- + 1.0000 H+ = PuO2H2PO4+ - -llnl_gamma 4.0 - log_k +11.2059 - -delta_H -6.63904 kJ/mol # Calculated enthalpy of reaction PuO2H2PO4+ +PuO2+2 + HPO4-2 + H+ = PuO2H2PO4+ + -llnl_gamma 4 + log_k 11.2059 + -delta_H -6.63904 kJ/mol # Calculated enthalpy of reaction PuO2H2PO4+ # Enthalpy of formation: -2120.3 kJ/mol - -analytic 2.1053e+002 6.8671e-002 -4.3390e+003 -8.2930e+001 -6.7768e+001 + -analytic 2.1053e+2 6.8671e-2 -4.339e+3 -8.293e+1 -6.7768e+1 # -Range: 0-300 -1.0000 PuO2+ + 1.0000 H2O = PuO2OH +1.0000 H+ - -llnl_gamma 3.0 - log_k -9.6674 - -delta_H 69.1763 kJ/mol # Calculated enthalpy of reaction PuO2OH +PuO2+ + H2O = PuO2OH + H+ + -llnl_gamma 3 + log_k -9.6674 + -delta_H 69.1763 kJ/mol # Calculated enthalpy of reaction PuO2OH # Enthalpy of formation: -1130.85 kJ/mol - -analytic 7.1080e+001 2.6141e-002 -5.0337e+003 -2.8956e+001 -8.5504e+001 + -analytic 7.108e+1 2.6141e-2 -5.0337e+3 -2.8956e+1 -8.5504e+1 # -Range: 0-200 -1.0000 PuO2++ + 1.0000 H2O = PuO2OH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -5.6379 - -delta_H 45.2823 kJ/mol # Calculated enthalpy of reaction PuO2OH+ +PuO2+2 + H2O = PuO2OH+ + H+ + -llnl_gamma 4 + log_k -5.6379 + -delta_H 45.2823 kJ/mol # Calculated enthalpy of reaction PuO2OH+ # Enthalpy of formation: -1062.13 kJ/mol - -analytic -3.9012e+000 1.1645e-003 -1.1299e+003 1.3419e+000 -1.4364e+005 + -analytic -3.9012e+0 1.1645e-3 -1.1299e+3 1.3419e+0 -1.4364e+5 # -Range: 0-300 -1.0000 SO4-- + 1.0000 PuO2++ = PuO2SO4 - -llnl_gamma 3.0 - log_k +3.2658 - -delta_H 20.0746 kJ/mol # Calculated enthalpy of reaction PuO2SO4 +SO4-2 + PuO2+2 = PuO2SO4 + -llnl_gamma 3 + log_k 3.2658 + -delta_H 20.0746 kJ/mol # Calculated enthalpy of reaction PuO2SO4 # Enthalpy of formation: -1711.11 kJ/mol - -analytic 2.0363e+002 7.3903e-002 -5.1940e+003 -8.2833e+001 -8.8273e+001 + -analytic 2.0363e+2 7.3903e-2 -5.194e+3 -8.2833e+1 -8.8273e+1 # -Range: 0-200 -1.0000 Pu+++ + 1.0000 H2O = PuOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.968 - -delta_H 53.5143 kJ/mol # Calculated enthalpy of reaction PuOH+2 +Pu+3 + H2O = PuOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.968 + -delta_H 53.5143 kJ/mol # Calculated enthalpy of reaction PuOH+2 # Enthalpy of formation: -823.876 kJ/mol - -analytic 3.0065e+000 3.0278e-003 -1.9675e+003 -1.6100e+000 -1.1524e+005 + -analytic 3.0065e+0 3.0278e-3 -1.9675e+3 -1.61e+0 -1.1524e+5 # -Range: 0-300 -1.0000 Pu++++ + 1.0000 H2O = PuOH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -0.5048 - -delta_H 48.1823 kJ/mol # Calculated enthalpy of reaction PuOH+3 +Pu+4 + H2O = PuOH+3 + H+ + -llnl_gamma 5 + log_k -0.5048 + -delta_H 48.1823 kJ/mol # Calculated enthalpy of reaction PuOH+3 # Enthalpy of formation: -773.549 kJ/mol - -analytic 4.1056e+001 1.1119e-003 -3.9252e+003 -1.1609e+001 -6.1260e+001 + -analytic 4.1056e+1 1.1119e-3 -3.9252e+3 -1.1609e+1 -6.126e+1 # -Range: 0-300 -1.0000 SO4-- + 1.0000 Pu+++ = PuSO4+ - -llnl_gamma 4.0 - log_k +3.4935 - -delta_H 14.6006 kJ/mol # Calculated enthalpy of reaction PuSO4+ +SO4-2 + Pu+3 = PuSO4+ + -llnl_gamma 4 + log_k 3.4935 + -delta_H 14.6006 kJ/mol # Calculated enthalpy of reaction PuSO4+ # Enthalpy of formation: -1486.55 kJ/mol - -analytic 1.9194e+002 7.7154e-002 -4.2751e+003 -7.9646e+001 -6.6765e+001 + -analytic 1.9194e+2 7.7154e-2 -4.2751e+3 -7.9646e+1 -6.6765e+1 # -Range: 0-300 -1.0000 SO4-- + 1.0000 Pu++++ = PuSO4++ - -llnl_gamma 4.5 - log_k +5.7710 - -delta_H 12.3336 kJ/mol # Calculated enthalpy of reaction PuSO4+2 +SO4-2 + Pu+4 = PuSO4+2 + -llnl_gamma 4.5 + log_k 5.771 + -delta_H 12.3336 kJ/mol # Calculated enthalpy of reaction PuSO4+2 # Enthalpy of formation: -1433.16 kJ/mol - -analytic 1.9418e+002 7.5477e-002 -4.2767e+003 -7.9425e+001 -6.6792e+001 + -analytic 1.9418e+2 7.5477e-2 -4.2767e+3 -7.9425e+1 -6.6792e+1 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Ra++ = Ra(Acetate)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -7.9018 - -delta_H 21.0874 kJ/mol # Calculated enthalpy of reaction Ra(Acetate)2 +2 HAcetate + Ra+2 = Ra(Acetate)2 + 2 H+ + -llnl_gamma 3 + log_k -7.9018 + -delta_H 21.0874 kJ/mol # Calculated enthalpy of reaction Ra(Acetate)2 # Enthalpy of formation: -353.26 kcal/mol - -analytic 2.2767e+001 3.1254e-003 -6.4558e+003 -7.2253e+000 7.0689e+005 + -analytic 2.2767e+1 3.1254e-3 -6.4558e+3 -7.2253e+0 7.0689e+5 # -Range: 0-300 -1.0000 Ra++ + 1.0000 HAcetate = RaAcetate+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.709 - -delta_H 11.7989 kJ/mol # Calculated enthalpy of reaction RaAcetate+ +Ra+2 + HAcetate = RaAcetate+ + H+ + -llnl_gamma 4 + log_k -3.709 + -delta_H 11.7989 kJ/mol # Calculated enthalpy of reaction RaAcetate+ # Enthalpy of formation: -239.38 kcal/mol - -analytic -1.8268e+001 2.9956e-003 1.9313e+001 5.2767e+000 4.9771e+004 + -analytic -1.8268e+1 2.9956e-3 1.9313e+1 5.2767e+0 4.9771e+4 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Rb+ = Rb(Acetate)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -9.7636 - -delta_H -1.12968 kJ/mol # Calculated enthalpy of reaction Rb(Acetate)2- +2 HAcetate + Rb+ = Rb(Acetate)2- + 2 H+ + -llnl_gamma 4 + log_k -9.7636 + -delta_H -1.12968 kJ/mol # Calculated enthalpy of reaction Rb(Acetate)2- # Enthalpy of formation: -292.49 kcal/mol - -analytic -1.9198e+002 -4.2101e-002 5.5792e+003 7.1152e+001 8.7114e+001 + -analytic -1.9198e+2 -4.2101e-2 5.5792e+3 7.1152e+1 8.7114e+1 # -Range: 0-300 -1.0000 Rb+ + 1.0000 Br- = RbBr - -llnl_gamma 3.0 - log_k -1.2168 - -delta_H 13.9327 kJ/mol # Calculated enthalpy of reaction RbBr +Rb+ + Br- = RbBr + -llnl_gamma 3 + log_k -1.2168 + -delta_H 13.9327 kJ/mol # Calculated enthalpy of reaction RbBr # Enthalpy of formation: -85.73 kcal/mol - -analytic 1.2054e+002 3.3825e-002 -3.9500e+003 -4.7920e+001 -6.1671e+001 + -analytic 1.2054e+2 3.3825e-2 -3.95e+3 -4.792e+1 -6.1671e+1 # -Range: 0-300 -1.0000 Rb+ + 1.0000 HAcetate = RbAcetate +1.0000 H+ - -llnl_gamma 3.0 - log_k -4.7279 - -delta_H 4.89528 kJ/mol # Calculated enthalpy of reaction RbAcetate +Rb+ + HAcetate = RbAcetate + H+ + -llnl_gamma 3 + log_k -4.7279 + -delta_H 4.89528 kJ/mol # Calculated enthalpy of reaction RbAcetate # Enthalpy of formation: -174.95 kcal/mol - -analytic 1.5661e+001 -2.4230e-003 -2.5280e+003 -5.4433e+000 2.0344e+005 + -analytic 1.5661e+1 -2.423e-3 -2.528e+3 -5.4433e+0 2.0344e+5 # -Range: 0-300 -1.0000 Rb+ + 1.0000 Cl- = RbCl - -llnl_gamma 3.0 - log_k -0.9595 - -delta_H 13.1922 kJ/mol # Calculated enthalpy of reaction RbCl +Rb+ + Cl- = RbCl + -llnl_gamma 3 + log_k -0.9595 + -delta_H 13.1922 kJ/mol # Calculated enthalpy of reaction RbCl # Enthalpy of formation: -96.8 kcal/mol - -analytic 1.2689e+002 3.5557e-002 -4.0822e+003 -5.0412e+001 -6.3736e+001 + -analytic 1.2689e+2 3.5557e-2 -4.0822e+3 -5.0412e+1 -6.3736e+1 # -Range: 0-300 -1.0000 Rb+ + 1.0000 F- = RbF - -llnl_gamma 3.0 - log_k +0.9602 - -delta_H 1.92464 kJ/mol # Calculated enthalpy of reaction RbF +Rb+ + F- = RbF + -llnl_gamma 3 + log_k 0.9602 + -delta_H 1.92464 kJ/mol # Calculated enthalpy of reaction RbF # Enthalpy of formation: -139.71 kcal/mol - -analytic 1.3893e+002 3.8188e-002 -3.8677e+003 -5.5109e+001 -6.0393e+001 + -analytic 1.3893e+2 3.8188e-2 -3.8677e+3 -5.5109e+1 -6.0393e+1 # -Range: 0-300 -1.0000 Rb+ + 1.0000 I- = RbI - -llnl_gamma 3.0 - log_k -0.8136 - -delta_H 7.1128 kJ/mol # Calculated enthalpy of reaction RbI +Rb+ + I- = RbI + -llnl_gamma 3 + log_k -0.8136 + -delta_H 7.1128 kJ/mol # Calculated enthalpy of reaction RbI # Enthalpy of formation: -71.92 kcal/mol - -analytic 1.1486e+002 3.3121e-002 -3.4217e+003 -4.6096e+001 -5.3426e+001 + -analytic 1.1486e+2 3.3121e-2 -3.4217e+3 -4.6096e+1 -5.3426e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Ru+++ = Ru(Cl)2+ - -llnl_gamma 4.0 - log_k +3.7527 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)2+ +2 Cl- + Ru+3 = Ru(Cl)2+ + -llnl_gamma 4 + log_k 3.7527 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)2+ # Enthalpy of formation: -0 kcal/mol - -3.0000 Cl- + 1.0000 Ru+++ = Ru(Cl)3 - -llnl_gamma 3.0 - log_k +4.2976 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)3 + +3 Cl- + Ru+3 = Ru(Cl)3 + -llnl_gamma 3 + log_k 4.2976 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)3 # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Ru+++ = Ru(OH)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.5148 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+ + +2 H2O + Ru+3 = Ru(OH)2+ + 2 H+ + -llnl_gamma 4 + log_k -3.5148 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Ru(OH)2++ + 1.0000 Cl- = Ru(OH)2Cl+ - -llnl_gamma 4.0 - log_k +1.3858 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl+ + +Ru(OH)2+2 + Cl- = Ru(OH)2Cl+ + -llnl_gamma 4 + log_k 1.3858 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl+ # Enthalpy of formation: -0 kcal/mol - -2.0000 Cl- + 1.0000 Ru(OH)2++ = Ru(OH)2Cl2 - -llnl_gamma 3.0 - log_k +1.8081 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl2 + +2 Cl- + Ru(OH)2+2 = Ru(OH)2Cl2 + -llnl_gamma 3 + log_k 1.8081 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl2 # Enthalpy of formation: -0 kcal/mol - -3.0000 Cl- + 1.0000 Ru(OH)2++ = Ru(OH)2Cl3- - -llnl_gamma 4.0 - log_k +1.6172 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl3- + +3 Cl- + Ru(OH)2+2 = Ru(OH)2Cl3- + -llnl_gamma 4 + log_k 1.6172 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl3- # Enthalpy of formation: -0 kcal/mol - -4.0000 Cl- + 1.0000 Ru(OH)2++ = Ru(OH)2Cl4-- - -llnl_gamma 4.0 - log_k +2.7052 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl4-2 + +4 Cl- + Ru(OH)2+2 = Ru(OH)2Cl4-2 + -llnl_gamma 4 + log_k 2.7052 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl4-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Ru(OH)2++ = Ru(OH)2SO4 - -llnl_gamma 3.0 - log_k +1.7941 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2SO4 + +SO4-2 + Ru(OH)2+2 = Ru(OH)2SO4 + -llnl_gamma 3 + log_k 1.7941 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2SO4 # Enthalpy of formation: -0 kcal/mol - + #3.0000 H2O + 1.0000 Ru++ + 0.5000 O2 = Ru(OH)4 +2.0000 H+ # Ru(OH)2++ +1.0000 H2O +0.5000 O2 = 4.0000 H+ + 1.0000 RuO4-- log_k -25.2470 # 4.0000 H+ + 1.0000 RuO4-- = Ru++ +2.0000 H2O +1.0000 O2 log_k +0.1610 #1 + 2 + 3 -2H2O + Ru(OH)2++ = Ru(OH)4 + 2H+ - -llnl_gamma 3.0 +2 H2O + Ru(OH)2+2 = Ru(OH)4 + 2 H+ + -llnl_gamma 3 # log_k +18.0322 - log_k -7.0538 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)4 + log_k -7.0538 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)4 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Ru+++ = Ru(SO4)2- - -llnl_gamma 4.0 - log_k +3.0627 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(SO4)2- + +2 SO4-2 + Ru+3 = Ru(SO4)2- + -llnl_gamma 4 + log_k 3.0627 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(SO4)2- # Enthalpy of formation: -0 kcal/mol - -4.0000 Ru(OH)2++ + 4.0000 H2O = Ru4(OH)12++++ +4.0000 H+ - -llnl_gamma 5.5 - log_k +7.1960 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru4(OH)12+4 + +4 Ru(OH)2+2 + 4 H2O = Ru4(OH)12+4 + 4 H+ + -llnl_gamma 5.5 + log_k 7.196 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru4(OH)12+4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Ru++ + 1.0000 Cl- = RuCl+ - -llnl_gamma 4.0 - log_k -0.4887 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+ + +Ru+2 + Cl- = RuCl+ + -llnl_gamma 4 + log_k -0.4887 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Ru+++ + 1.0000 Cl- = RuCl++ - -llnl_gamma 4.5 - log_k +2.1742 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+2 + +Ru+3 + Cl- = RuCl+2 + -llnl_gamma 4.5 + log_k 2.1742 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+2 # Enthalpy of formation: -0 kcal/mol - -4.0000 Cl- + 1.0000 Ru+++ = RuCl4- - -llnl_gamma 4.0 - log_k +4.1418 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl4- + +4 Cl- + Ru+3 = RuCl4- + -llnl_gamma 4 + log_k 4.1418 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl4- # Enthalpy of formation: -0 kcal/mol - -5.0000 Cl- + 1.0000 Ru+++ = RuCl5-- - -llnl_gamma 4.0 - log_k +3.8457 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl5-2 + +5 Cl- + Ru+3 = RuCl5-2 + -llnl_gamma 4 + log_k 3.8457 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl5-2 # Enthalpy of formation: -0 kcal/mol - -6.0000 Cl- + 1.0000 Ru+++ = RuCl6--- - -llnl_gamma 4.0 - log_k +3.4446 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl6-3 + +6 Cl- + Ru+3 = RuCl6-3 + -llnl_gamma 4 + log_k 3.4446 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl6-3 # Enthalpy of formation: -0 kcal/mol - -1.0000 Ru+++ + 1.0000 H2O = RuOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.2392 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuOH+2 + +Ru+3 + H2O = RuOH+2 + H+ + -llnl_gamma 4.5 + log_k -2.2392 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuOH+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Ru++ = RuSO4 - -llnl_gamma 3.0 - log_k +2.3547 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4 + +SO4-2 + Ru+2 = RuSO4 + -llnl_gamma 3 + log_k 2.3547 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 SO4-- + 1.0000 Ru+++ = RuSO4+ - -llnl_gamma 4.0 - log_k +1.9518 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4+ + +SO4-2 + Ru+3 = RuSO4+ + -llnl_gamma 4 + log_k 1.9518 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 HS- = S-- +1.0000 H+ - -llnl_gamma 5.0 - log_k -12.9351 - -delta_H 49.0364 kJ/mol # Calculated enthalpy of reaction S-2 + +HS- = S-2 + H+ + -llnl_gamma 5 + log_k -12.9351 + -delta_H 49.0364 kJ/mol # Calculated enthalpy of reaction S-2 # Enthalpy of formation: 32.928 kJ/mol - -analytic 9.7756e+001 3.2913e-002 -5.0784e+003 -4.1812e+001 -7.9273e+001 + -analytic 9.7756e+1 3.2913e-2 -5.0784e+3 -4.1812e+1 -7.9273e+1 # -Range: 0-300 -2.0000 H+ + 2.0000 SO3-- = S2O5-- + H2O - -llnl_gamma 4.0 - log_k 9.5934 - -delta_H 0 # Not possible to calculate enthalpy of reaction S2O5-2 +2 H+ + 2 SO3-2 = S2O5-2 + H2O + -llnl_gamma 4 + log_k 9.5934 + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O5-2 # Enthalpy of formation: -0 kcal/mol - -analytic 0.12262E+03 0.62883E-01 -0.18005E+04 -0.50798E+02 -0.28132E+02 + -analytic 0.12262E+3 0.62883E-1 -0.18005E+4 -0.50798E+2 -0.28132E+2 # -Range: 0-300 -2.0000 H+ + 1.0000 SO3-- = SO2 +1.0000 H2O - -llnl_gamma 3.0 - log_k +9.0656 - -delta_H 26.7316 kJ/mol # Calculated enthalpy of reaction SO2 +2 H+ + SO3-2 = SO2 + H2O + -llnl_gamma 3 + log_k 9.0656 + -delta_H 26.7316 kJ/mol # Calculated enthalpy of reaction SO2 # Enthalpy of formation: -77.194 kcal/mol - -analytic 9.4048e+001 6.2127e-002 -1.1072e+003 -4.0310e+001 -1.7305e+001 + -analytic 9.4048e+1 6.2127e-2 -1.1072e+3 -4.031e+1 -1.7305e+1 # -Range: 0-300 -1.0000 Sb(OH)3 + 1.0000 H+ = Sb(OH)2+ +1.0000 H2O - -llnl_gamma 4.0 - log_k +1.4900 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2+ +Sb(OH)3 + H+ = Sb(OH)2+ + H2O + -llnl_gamma 4 + log_k 1.49 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2+ # Enthalpy of formation: -0 kcal/mol - - -analytic -4.9192e+000 -1.6439e-004 1.4777e+003 6.0724e-001 2.3059e+001 + + -analytic -4.9192e+0 -1.6439e-4 1.4777e+3 6.0724e-1 2.3059e+1 # -Range: 0-300 -1.0000 Sb(OH)3 + 1.0000 H+ + 1.0000 F- = Sb(OH)2F +1.0000 H2O - -llnl_gamma 3.0 - log_k +7.1700 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2F +Sb(OH)3 + H+ + F- = Sb(OH)2F + H2O + -llnl_gamma 3 + log_k 7.17 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2F # Enthalpy of formation: -0 kcal/mol - - -analytic -1.6961e+002 5.7364e-002 2.7207e+004 3.7969e+001 -2.2834e+006 + + -analytic -1.6961e+2 5.7364e-2 2.7207e+4 3.7969e+1 -2.2834e+6 # -Range: 0-300 -1.0000 Sb(OH)3 + 1.0000 H2O = Sb(OH)4- +1.0000 H+ - -llnl_gamma 4.0 - log_k -11.92 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)4- +Sb(OH)3 + H2O = Sb(OH)4- + H+ + -llnl_gamma 4 + log_k -11.92 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)4- # Enthalpy of formation: -0 kcal/mol - - -analytic 4.9839e+001 -6.7112e-003 -4.8976e+003 -1.7138e+001 -8.3725e+004 + + -analytic 4.9839e+1 -6.7112e-3 -4.8976e+3 -1.7138e+1 -8.3725e+4 # -Range: 0-300 -4.0000 HS- + 2.0000 Sb(OH)3 + 2.0000 H+ = Sb2S4-- +6.0000 H2O - -llnl_gamma 4.0 - log_k +39.1100 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sb2S4-2 +4 HS- + 2 Sb(OH)3 + 2 H+ = Sb2S4-2 + 6 H2O + -llnl_gamma 4 + log_k 39.11 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb2S4-2 # Enthalpy of formation: -0 kcal/mol - - -analytic 1.7631e+002 8.3686e-002 9.7091e+003 -7.8605e+001 1.5145e+002 + + -analytic 1.7631e+2 8.3686e-2 9.7091e+3 -7.8605e+1 1.5145e+2 # -Range: 0-300 -4.0000 Cl- + 3.0000 H+ + 1.0000 Sb(OH)3 = SbCl4- +3.0000 H2O - -llnl_gamma 4.0 - log_k +3.0720 - -delta_H 0 # Not possible to calculate enthalpy of reaction SbCl4- +4 Cl- + 3 H+ + Sb(OH)3 = SbCl4- + 3 H2O + -llnl_gamma 4 + log_k 3.072 + -delta_H 0 # Not possible to calculate enthalpy of reaction SbCl4- # Enthalpy of formation: -0 kcal/mol - -2.0000 HAcetate + 1.0000 Sc+++ = Sc(Acetate)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.7237 - -delta_H -43.1789 kJ/mol # Calculated enthalpy of reaction Sc(Acetate)2+ + +2 HAcetate + Sc+3 = Sc(Acetate)2+ + 2 H+ + -llnl_gamma 4 + log_k -3.7237 + -delta_H -43.1789 kJ/mol # Calculated enthalpy of reaction Sc(Acetate)2+ # Enthalpy of formation: -389.32 kcal/mol - -analytic -4.1862e+001 -3.9443e-005 2.1444e+002 1.2616e+001 5.5442e+005 + -analytic -4.1862e+1 -3.9443e-5 2.1444e+2 1.2616e+1 5.5442e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Sc+++ = Sc(Acetate)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -6.6777 - -delta_H -70.0402 kJ/mol # Calculated enthalpy of reaction Sc(Acetate)3 +3 HAcetate + Sc+3 = Sc(Acetate)3 + 3 H+ + -llnl_gamma 3 + log_k -6.6777 + -delta_H -70.0402 kJ/mol # Calculated enthalpy of reaction Sc(Acetate)3 # Enthalpy of formation: -511.84 kcal/mol - -analytic -5.2525e+001 1.6181e-003 7.5022e+002 1.3988e+001 7.3540e+005 + -analytic -5.2525e+1 1.6181e-3 7.5022e+2 1.3988e+1 7.354e+5 # -Range: 0-300 -1.0000 Sc+++ + 1.0000 HAcetate = ScAcetate++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -1.4294 - -delta_H -21.7568 kJ/mol # Calculated enthalpy of reaction ScAcetate+2 +Sc+3 + HAcetate = ScAcetate+2 + H+ + -llnl_gamma 4.5 + log_k -1.4294 + -delta_H -21.7568 kJ/mol # Calculated enthalpy of reaction ScAcetate+2 # Enthalpy of formation: -268.1 kcal/mol - -analytic -2.3400e+001 1.3144e-004 1.1125e+002 7.3527e+000 3.0025e+005 + -analytic -2.34e+1 1.3144e-4 1.1125e+2 7.3527e+0 3.0025e+5 # -Range: 0-300 -6.0000 F- + 4.0000 H+ + 1.0000 SiO2 = SiF6-- +2.0000 H2O - -llnl_gamma 4.0 - log_k +26.2749 - -delta_H -70.9565 kJ/mol # Calculated enthalpy of reaction SiF6-2 +6 F- + 4 H+ + SiO2 = SiF6-2 + 2 H2O + -llnl_gamma 4 + log_k 26.2749 + -delta_H -70.9565 kJ/mol # Calculated enthalpy of reaction SiF6-2 # Enthalpy of formation: -571 kcal/mol - -analytic 2.3209e+002 1.0685e-001 5.8428e+002 -9.6798e+001 9.0486e+000 + -analytic 2.3209e+2 1.0685e-1 5.8428e+2 -9.6798e+1 9.0486e+0 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Sm+++ = Sm(Acetate)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.7132 - -delta_H -25.5224 kJ/mol # Calculated enthalpy of reaction Sm(Acetate)2+ +2 HAcetate + Sm+3 = Sm(Acetate)2+ + 2 H+ + -llnl_gamma 4 + log_k -4.7132 + -delta_H -25.5224 kJ/mol # Calculated enthalpy of reaction Sm(Acetate)2+ # Enthalpy of formation: -403.5 kcal/mol - -analytic -1.4192e+001 2.1732e-003 -1.0267e+003 2.9516e+000 4.4389e+005 + -analytic -1.4192e+1 2.1732e-3 -1.0267e+3 2.9516e+0 4.4389e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Sm+++ = Sm(Acetate)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -7.8798 - -delta_H -43.5554 kJ/mol # Calculated enthalpy of reaction Sm(Acetate)3 +3 HAcetate + Sm+3 = Sm(Acetate)3 + 3 H+ + -llnl_gamma 3 + log_k -7.8798 + -delta_H -43.5554 kJ/mol # Calculated enthalpy of reaction Sm(Acetate)3 # Enthalpy of formation: -523.91 kcal/mol - -analytic -2.0765e+001 1.1047e-003 -5.1181e+002 3.4797e+000 5.0618e+005 + -analytic -2.0765e+1 1.1047e-3 -5.1181e+2 3.4797e+0 5.0618e+5 # -Range: 0-300 -2.0000 HCO3- + 1.0000 Sm+++ = Sm(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.8576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(CO3)2- +2 HCO3- + Sm+3 = Sm(CO3)2- + 2 H+ + -llnl_gamma 4 + log_k -7.8576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(CO3)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Sm+++ = Sm(HPO4)2- - -llnl_gamma 4.0 - log_k +9.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(HPO4)2- + +2 HPO4-2 + Sm+3 = Sm(HPO4)2- + -llnl_gamma 4 + log_k 9.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(HPO4)2- # Enthalpy of formation: -0 kcal/mol - + # Redundant with SmO2- #4.0000 H2O + 1.0000 Sm+++ = Sm(OH)4- +4.0000 H+ -# -llnl_gamma 4.0 +# -llnl_gamma 4.0 # log_k -36.8803 # -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)4- ## Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Sm+++ = Sm(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.2437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(PO4)2-3 + +2 HPO4-2 + Sm+3 = Sm(PO4)2-3 + 2 H+ + -llnl_gamma 4 + log_k -4.2437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(PO4)2-3 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Sm+++ = Sm(SO4)2- - -llnl_gamma 4.0 - log_k +5.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(SO4)2- + +2 SO4-2 + Sm+3 = Sm(SO4)2- + -llnl_gamma 4 + log_k 5.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(SO4)2- # Enthalpy of formation: -0 kcal/mol - -1.0000 Sm+++ + 1.0000 HAcetate = SmAcetate++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -1.9205 - -delta_H -13.598 kJ/mol # Calculated enthalpy of reaction SmAcetate+2 + +Sm+3 + HAcetate = SmAcetate+2 + H+ + -llnl_gamma 4.5 + log_k -1.9205 + -delta_H -13.598 kJ/mol # Calculated enthalpy of reaction SmAcetate+2 # Enthalpy of formation: -284.55 kcal/mol - -analytic -1.1734e+001 1.0889e-003 -5.1061e+002 3.3317e+000 2.6395e+005 + -analytic -1.1734e+1 1.0889e-3 -5.1061e+2 3.3317e+0 2.6395e+5 # -Range: 0-300 -1.0000 Sm+++ + 1.0000 HCO3- = SmCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.479 - -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction SmCO3+ +Sm+3 + HCO3- = SmCO3+ + H+ + -llnl_gamma 4 + log_k -2.479 + -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction SmCO3+ # Enthalpy of formation: -308.8 kcal/mol - -analytic 2.3486e+002 5.3703e-002 -7.0193e+003 -9.2863e+001 -1.0960e+002 + -analytic 2.3486e+2 5.3703e-2 -7.0193e+3 -9.2863e+1 -1.096e+2 # -Range: 0-300 -1.0000 Sm+++ + 1.0000 Cl- = SmCl++ - -llnl_gamma 4.5 - log_k +0.3086 - -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction SmCl+2 +Sm+3 + Cl- = SmCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction SmCl+2 # Enthalpy of formation: -201.7 kcal/mol - -analytic 9.4972e+001 3.9428e-002 -2.4198e+003 -3.9718e+001 -3.7787e+001 + -analytic 9.4972e+1 3.9428e-2 -2.4198e+3 -3.9718e+1 -3.7787e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Sm+++ = SmCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 19.9409 kJ/mol # Calculated enthalpy of reaction SmCl2+ +2 Cl- + Sm+3 = SmCl2+ + -llnl_gamma 4 + log_k -0.0425 + -delta_H 19.9409 kJ/mol # Calculated enthalpy of reaction SmCl2+ # Enthalpy of formation: -240.3 kcal/mol - -analytic 2.5872e+002 8.4154e-002 -7.2061e+003 -1.0493e+002 -1.1252e+002 + -analytic 2.5872e+2 8.4154e-2 -7.2061e+3 -1.0493e+2 -1.1252e+2 # -Range: 0-300 -3.0000 Cl- + 1.0000 Sm+++ = SmCl3 - -llnl_gamma 3.0 - log_k -0.3936 - -delta_H 13.803 kJ/mol # Calculated enthalpy of reaction SmCl3 +3 Cl- + Sm+3 = SmCl3 + -llnl_gamma 3 + log_k -0.3936 + -delta_H 13.803 kJ/mol # Calculated enthalpy of reaction SmCl3 # Enthalpy of formation: -281.7 kcal/mol - -analytic 4.9535e+002 1.3520e-001 -1.4325e+004 -1.9720e+002 -2.2367e+002 + -analytic 4.9535e+2 1.352e-1 -1.4325e+4 -1.972e+2 -2.2367e+2 # -Range: 0-300 -4.0000 Cl- + 1.0000 Sm+++ = SmCl4- - -llnl_gamma 4.0 - log_k -0.818 - -delta_H -5.30531 kJ/mol # Calculated enthalpy of reaction SmCl4- +4 Cl- + Sm+3 = SmCl4- + -llnl_gamma 4 + log_k -0.818 + -delta_H -5.30531 kJ/mol # Calculated enthalpy of reaction SmCl4- # Enthalpy of formation: -326.2 kcal/mol - -analytic 6.0562e+002 1.4212e-001 -1.7982e+004 -2.3782e+002 -2.8077e+002 + -analytic 6.0562e+2 1.4212e-1 -1.7982e+4 -2.3782e+2 -2.8077e+2 # -Range: 0-300 -1.0000 Sm+++ + 1.0000 F- = SmF++ - -llnl_gamma 4.5 - log_k +4.3687 - -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction SmF+2 +Sm+3 + F- = SmF+2 + -llnl_gamma 4.5 + log_k 4.3687 + -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction SmF+2 # Enthalpy of formation: -239.9 kcal/mol - -analytic 1.1514e+002 4.3117e-002 -3.2853e+003 -4.5499e+001 -5.1297e+001 + -analytic 1.1514e+2 4.3117e-2 -3.2853e+3 -4.5499e+1 -5.1297e+1 # -Range: 0-300 -2.0000 F- + 1.0000 Sm+++ = SmF2+ - -llnl_gamma 4.0 - log_k +7.6379 - -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction SmF2+ +2 F- + Sm+3 = SmF2+ + -llnl_gamma 4 + log_k 7.6379 + -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction SmF2+ # Enthalpy of formation: -322.2 kcal/mol - -analytic 2.8030e+002 8.8143e-002 -7.2857e+003 -1.1092e+002 -1.1377e+002 + -analytic 2.803e+2 8.8143e-2 -7.2857e+3 -1.1092e+2 -1.1377e+2 # -Range: 0-300 -3.0000 F- + 1.0000 Sm+++ = SmF3 - -llnl_gamma 3.0 - log_k +10.0275 - -delta_H -8.5772 kJ/mol # Calculated enthalpy of reaction SmF3 +3 F- + Sm+3 = SmF3 + -llnl_gamma 3 + log_k 10.0275 + -delta_H -8.5772 kJ/mol # Calculated enthalpy of reaction SmF3 # Enthalpy of formation: -407.7 kcal/mol - -analytic 5.2425e+002 1.4191e-001 -1.3728e+004 -2.0628e+002 -2.1436e+002 + -analytic 5.2425e+2 1.4191e-1 -1.3728e+4 -2.0628e+2 -2.1436e+2 # -Range: 0-300 -4.0000 F- + 1.0000 Sm+++ = SmF4- - -llnl_gamma 4.0 - log_k +11.9773 - -delta_H -49.7896 kJ/mol # Calculated enthalpy of reaction SmF4- +4 F- + Sm+3 = SmF4- + -llnl_gamma 4 + log_k 11.9773 + -delta_H -49.7896 kJ/mol # Calculated enthalpy of reaction SmF4- # Enthalpy of formation: -497.7 kcal/mol - -analytic 6.2228e+002 1.4659e-001 -1.5887e+004 -2.4275e+002 -2.4809e+002 + -analytic 6.2228e+2 1.4659e-1 -1.5887e+4 -2.4275e+2 -2.4809e+2 # -Range: 0-300 -1.0000 Sm+++ + 1.0000 HPO4-- + 1.0000 H+ = SmH2PO4++ - -llnl_gamma 4.5 - log_k +9.4484 - -delta_H -15.8364 kJ/mol # Calculated enthalpy of reaction SmH2PO4+2 +Sm+3 + HPO4-2 + H+ = SmH2PO4+2 + -llnl_gamma 4.5 + log_k 9.4484 + -delta_H -15.8364 kJ/mol # Calculated enthalpy of reaction SmH2PO4+2 # Enthalpy of formation: -477.8 kcal/mol - -analytic 1.2451e+002 6.4959e-002 -3.9576e+002 -5.3772e+001 -6.2124e+000 + -analytic 1.2451e+2 6.4959e-2 -3.9576e+2 -5.3772e+1 -6.2124e+0 # -Range: 0-300 -1.0000 Sm+++ + 1.0000 HCO3- = SmHCO3++ - -llnl_gamma 4.5 - log_k +1.7724 - -delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction SmHCO3+2 +Sm+3 + HCO3- = SmHCO3+2 + -llnl_gamma 4.5 + log_k 1.7724 + -delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction SmHCO3+2 # Enthalpy of formation: -327.9 kcal/mol - -analytic 5.5520e+001 3.3265e-002 -7.3142e+002 -2.4727e+001 -1.1430e+001 + -analytic 5.552e+1 3.3265e-2 -7.3142e+2 -2.4727e+1 -1.143e+1 # -Range: 0-300 -1.0000 Sm+++ + 1.0000 HPO4-- = SmHPO4+ - -llnl_gamma 4.0 - log_k +5.6000 - -delta_H 0 # Not possible to calculate enthalpy of reaction SmHPO4+ +Sm+3 + HPO4-2 = SmHPO4+ + -llnl_gamma 4 + log_k 5.6 + -delta_H 0 # Not possible to calculate enthalpy of reaction SmHPO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Sm+++ + 1.0000 NO3- = SmNO3++ - -llnl_gamma 4.5 - log_k +0.8012 - -delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction SmNO3+2 + +Sm+3 + NO3- = SmNO3+2 + -llnl_gamma 4.5 + log_k 0.8012 + -delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction SmNO3+2 # Enthalpy of formation: -221.6 kcal/mol - -analytic 3.3782e+001 2.7125e-002 1.5091e+003 -1.8632e+001 2.3537e+001 + -analytic 3.3782e+1 2.7125e-2 1.5091e+3 -1.8632e+1 2.3537e+1 # -Range: 0-300 -1.0000 Sm+++ + 1.0000 H2O = SmO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -16.4837 - -delta_H 113.039 kJ/mol # Calculated enthalpy of reaction SmO+ +Sm+3 + H2O = SmO+ + 2 H+ + -llnl_gamma 4 + log_k -16.4837 + -delta_H 113.039 kJ/mol # Calculated enthalpy of reaction SmO+ # Enthalpy of formation: -206.5 kcal/mol - -analytic 1.8554e+002 3.0198e-002 -1.3791e+004 -6.6588e+001 -2.1526e+002 + -analytic 1.8554e+2 3.0198e-2 -1.3791e+4 -6.6588e+1 -2.1526e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Sm+++ = SmO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -35.0197 - -delta_H 285.909 kJ/mol # Calculated enthalpy of reaction SmO2- +2 H2O + Sm+3 = SmO2- + 4 H+ + -llnl_gamma 4 + log_k -35.0197 + -delta_H 285.909 kJ/mol # Calculated enthalpy of reaction SmO2- # Enthalpy of formation: -233.5 kcal/mol - -analytic 1.3508e+001 -8.3384e-003 -1.0325e+004 -1.5506e+000 -6.7392e+005 + -analytic 1.3508e+1 -8.3384e-3 -1.0325e+4 -1.5506e+0 -6.7392e+5 # -Range: 0-300 -2.0000 H2O + 1.0000 Sm+++ = SmO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -25.9304 - -delta_H 226.497 kJ/mol # Calculated enthalpy of reaction SmO2H +2 H2O + Sm+3 = SmO2H + 3 H+ + -llnl_gamma 3 + log_k -25.9304 + -delta_H 226.497 kJ/mol # Calculated enthalpy of reaction SmO2H # Enthalpy of formation: -247.7 kcal/mol - -analytic 3.6882e+002 5.3761e-002 -2.4317e+004 -1.3305e+002 -3.7956e+002 + -analytic 3.6882e+2 5.3761e-2 -2.4317e+4 -1.3305e+2 -3.7956e+2 # -Range: 0-300 -1.0000 Sm+++ + 1.0000 H2O = SmOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.9808 - -delta_H 79.1487 kJ/mol # Calculated enthalpy of reaction SmOH+2 +Sm+3 + H2O = SmOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.9808 + -delta_H 79.1487 kJ/mol # Calculated enthalpy of reaction SmOH+2 # Enthalpy of formation: -214.6 kcal/mol - -analytic 6.3793e+001 1.1977e-002 -6.0852e+003 -2.2198e+001 -9.4972e+001 + -analytic 6.3793e+1 1.1977e-2 -6.0852e+3 -2.2198e+1 -9.4972e+1 # -Range: 0-300 -1.0000 Sm+++ + 1.0000 HPO4-- = SmPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k -0.2218 - -delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4 +Sm+3 + HPO4-2 = SmPO4 + H+ + -llnl_gamma 3 + log_k -0.2218 + -delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Sm+++ + 1.0000 SO4-- = SmSO4+ - -llnl_gamma 4.0 - log_k +3.6430 - -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction SmSO4+ + +Sm+3 + SO4-2 = SmSO4+ + -llnl_gamma 4 + log_k 3.643 + -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction SmSO4+ # Enthalpy of formation: -377.8 kcal/mol - -analytic 3.0597e+002 8.6258e-002 -9.0231e+003 -1.2032e+002 -1.4089e+002 + -analytic 3.0597e+2 8.6258e-2 -9.0231e+3 -1.2032e+2 -1.4089e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Sn++ = Sn(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -7.9102 - -delta_H 42.0534 kJ/mol # Calculated enthalpy of reaction Sn(OH)2 +2 H2O + Sn+2 = Sn(OH)2 + 2 H+ + -llnl_gamma 3 + log_k -7.9102 + -delta_H 42.0534 kJ/mol # Calculated enthalpy of reaction Sn(OH)2 # Enthalpy of formation: -128.683 kcal/mol - -analytic -3.7979e+001 -1.0893e-002 -1.2048e+003 1.5100e+001 -2.0445e+001 + -analytic -3.7979e+1 -1.0893e-2 -1.2048e+3 1.51e+1 -2.0445e+1 # -Range: 0-200 -2.0000 H2O + 1.0000 Sn++++ = Sn(OH)2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k -0.1902 - -delta_H -2.02087 kJ/mol # Calculated enthalpy of reaction Sn(OH)2+2 +2 H2O + Sn+4 = Sn(OH)2+2 + 2 H+ + -llnl_gamma 4.5 + log_k -0.1902 + -delta_H -2.02087 kJ/mol # Calculated enthalpy of reaction Sn(OH)2+2 # Enthalpy of formation: -129.888 kcal/mol - -analytic -2.1675e+001 5.9697e-003 3.3953e+003 4.8158e+000 -3.2042e+005 + -analytic -2.1675e+1 5.9697e-3 3.3953e+3 4.8158e+0 -3.2042e+5 # -Range: 0-300 -3.0000 H2O + 1.0000 Sn++++ = Sn(OH)3+ +3.0000 H+ - -llnl_gamma 4.0 - log_k +0.5148 - -delta_H -7.59396 kJ/mol # Calculated enthalpy of reaction Sn(OH)3+ +3 H2O + Sn+4 = Sn(OH)3+ + 3 H+ + -llnl_gamma 4 + log_k 0.5148 + -delta_H -7.59396 kJ/mol # Calculated enthalpy of reaction Sn(OH)3+ # Enthalpy of formation: -199.537 kcal/mol - -analytic -3.3294e+001 8.8580e-003 5.3803e+003 7.4994e+000 -4.8389e+005 + -analytic -3.3294e+1 8.858e-3 5.3803e+3 7.4994e+0 -4.8389e+5 # -Range: 0-300 -3.0000 H2O + 1.0000 Sn++ = Sn(OH)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -17.4052 - -delta_H 94.7007 kJ/mol # Calculated enthalpy of reaction Sn(OH)3- +3 H2O + Sn+2 = Sn(OH)3- + 3 H+ + -llnl_gamma 4 + log_k -17.4052 + -delta_H 94.7007 kJ/mol # Calculated enthalpy of reaction Sn(OH)3- # Enthalpy of formation: -184.417 kcal/mol - -analytic 1.5614e+002 1.9943e-002 -1.0700e+004 -5.8031e+001 -1.6701e+002 + -analytic 1.5614e+2 1.9943e-2 -1.07e+4 -5.8031e+1 -1.6701e+2 # -Range: 0-300 -4.0000 H2O + 1.0000 Sn++++ = Sn(OH)4 +4.0000 H+ - -llnl_gamma 3.0 - log_k +0.8497 - -delta_H -11.0583 kJ/mol # Calculated enthalpy of reaction Sn(OH)4 +4 H2O + Sn+4 = Sn(OH)4 + 4 H+ + -llnl_gamma 3 + log_k 0.8497 + -delta_H -11.0583 kJ/mol # Calculated enthalpy of reaction Sn(OH)4 # Enthalpy of formation: -268.682 kcal/mol - -analytic -7.9563e+001 -2.2641e-002 2.6682e+003 3.1614e+001 4.5337e+001 + -analytic -7.9563e+1 -2.2641e-2 2.6682e+3 3.1614e+1 4.5337e+1 # -Range: 0-200 -2.0000 SO4-- + 1.0000 Sn++++ = Sn(SO4)2 - -llnl_gamma 3.0 - log_k -0.8072 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sn(SO4)2 +2 SO4-2 + Sn+4 = Sn(SO4)2 + -llnl_gamma 3 + log_k -0.8072 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sn(SO4)2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Sn++ + 1.0000 Cl- = SnCl+ - -llnl_gamma 4.0 - log_k +1.0500 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl+ + +Sn+2 + Cl- = SnCl+ + -llnl_gamma 4 + log_k 1.05 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl+ # Enthalpy of formation: -0 kcal/mol - - -analytic 3.0558e+002 8.2458e-002 -8.9329e+003 -1.2088e+002 -1.3948e+002 + + -analytic 3.0558e+2 8.2458e-2 -8.9329e+3 -1.2088e+2 -1.3948e+2 # -Range: 0-300 -2.0000 Cl- + 1.0000 Sn++ = SnCl2 - -llnl_gamma 3.0 - log_k +1.7100 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl2 +2 Cl- + Sn+2 = SnCl2 + -llnl_gamma 3 + log_k 1.71 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl2 # Enthalpy of formation: -0 kcal/mol - - -analytic 3.6600e+002 1.0753e-001 -1.0006e+004 -1.4660e+002 -1.5624e+002 + + -analytic 3.66e+2 1.0753e-1 -1.0006e+4 -1.466e+2 -1.5624e+2 # -Range: 0-300 -3.0000 Cl- + 1.0000 Sn++ = SnCl3- - -llnl_gamma 4.0 - log_k +1.6900 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl3- +3 Cl- + Sn+2 = SnCl3- + -llnl_gamma 4 + log_k 1.69 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl3- # Enthalpy of formation: -0 kcal/mol - - -analytic 3.6019e+002 1.0602e-001 -1.0337e+004 -1.4363e+002 -1.6141e+002 + + -analytic 3.6019e+2 1.0602e-1 -1.0337e+4 -1.4363e+2 -1.6141e+2 # -Range: 0-300 -1.0000 Sn++ + 1.0000 F- = SnF+ - -llnl_gamma 4.0 - log_k +4.0800 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnF+ +Sn+2 + F- = SnF+ + -llnl_gamma 4 + log_k 4.08 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnF+ # Enthalpy of formation: -0 kcal/mol - - -analytic 3.0020e+002 7.5485e-002 -8.4231e+003 -1.1734e+002 -1.3152e+002 + + -analytic 3.002e+2 7.5485e-2 -8.4231e+3 -1.1734e+2 -1.3152e+2 # -Range: 0-300 -2.0000 F- + 1.0000 Sn++ = SnF2 - -llnl_gamma 3.0 - log_k +6.6800 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnF2 +2 F- + Sn+2 = SnF2 + -llnl_gamma 3 + log_k 6.68 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnF2 # Enthalpy of formation: -0 kcal/mol - - -analytic 4.1241e+002 1.0988e-001 -1.1151e+004 -1.6207e+002 -1.7413e+002 + + -analytic 4.1241e+2 1.0988e-1 -1.1151e+4 -1.6207e+2 -1.7413e+2 # -Range: 0-300 -3.0000 F- + 1.0000 Sn++ = SnF3- - -llnl_gamma 4.0 - log_k +9.4600 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnF3- +3 F- + Sn+2 = SnF3- + -llnl_gamma 4 + log_k 9.46 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnF3- # Enthalpy of formation: -0 kcal/mol - - -analytic 4.1793e+002 1.0898e-001 -1.1402e+004 -1.6273e+002 -1.7803e+002 + + -analytic 4.1793e+2 1.0898e-1 -1.1402e+4 -1.6273e+2 -1.7803e+2 # -Range: 0-300 -1.0000 Sn++ + 1.0000 H2O = SnOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.9851 - -delta_H 21.2045 kJ/mol # Calculated enthalpy of reaction SnOH+ +Sn+2 + H2O = SnOH+ + H+ + -llnl_gamma 4 + log_k -3.9851 + -delta_H 21.2045 kJ/mol # Calculated enthalpy of reaction SnOH+ # Enthalpy of formation: -65.349 kcal/mol - -analytic 7.7253e+001 1.9149e-002 -3.3745e+003 -3.0560e+001 -5.2679e+001 + -analytic 7.7253e+1 1.9149e-2 -3.3745e+3 -3.056e+1 -5.2679e+1 # -Range: 0-300 -1.0000 Sn++++ + 1.0000 H2O = SnOH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k +0.6049 - -delta_H -5.00406 kJ/mol # Calculated enthalpy of reaction SnOH+3 +Sn+4 + H2O = SnOH+3 + H+ + -llnl_gamma 5 + log_k 0.6049 + -delta_H -5.00406 kJ/mol # Calculated enthalpy of reaction SnOH+3 # Enthalpy of formation: -62.284 kcal/mol - -analytic -1.1548e+001 2.8878e-003 1.9476e+003 2.6622e+000 -1.6274e+005 + -analytic -1.1548e+1 2.8878e-3 1.9476e+3 2.6622e+0 -1.6274e+5 # -Range: 0-300 -1.0000 Sn++++ + 1.0000 SO4-- = SnSO4++ - -llnl_gamma 4.5 - log_k -3.1094 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnSO4+2 +Sn+4 + SO4-2 = SnSO4+2 + -llnl_gamma 4.5 + log_k -3.1094 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnSO4+2 # Enthalpy of formation: -0 kcal/mol - -2.0000 HAcetate + 1.0000 Sr++ = Sr(Acetate)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -7.8212 - -delta_H 0.54392 kJ/mol # Calculated enthalpy of reaction Sr(Acetate)2 + +2 HAcetate + Sr+2 = Sr(Acetate)2 + 2 H+ + -llnl_gamma 3 + log_k -7.8212 + -delta_H 0.54392 kJ/mol # Calculated enthalpy of reaction Sr(Acetate)2 # Enthalpy of formation: -363.74 kcal/mol - -analytic 1.2965e+001 4.7082e-003 -5.2538e+003 -5.2337e+000 7.4721e+005 + -analytic 1.2965e+1 4.7082e-3 -5.2538e+3 -5.2337e+0 7.4721e+5 # -Range: 0-300 -1.0000 Sr++ + 1.0000 HAcetate = SrAcetate+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.6724 - -delta_H 2.3012 kJ/mol # Calculated enthalpy of reaction SrAcetate+ +Sr+2 + HAcetate = SrAcetate+ + H+ + -llnl_gamma 4 + log_k -3.6724 + -delta_H 2.3012 kJ/mol # Calculated enthalpy of reaction SrAcetate+ # Enthalpy of formation: -247.22 kcal/mol - -analytic -1.4301e+001 1.2481e-003 -7.5690e+002 4.2760e+000 1.9800e+005 + -analytic -1.4301e+1 1.2481e-3 -7.569e+2 4.276e+0 1.98e+5 # -Range: 0-300 -1.0000 Sr++ + 1.0000 HCO3- = SrCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -7.4635 - -delta_H 33.2544 kJ/mol # Calculated enthalpy of reaction SrCO3 +Sr+2 + HCO3- = SrCO3 + H+ + -llnl_gamma 3 + log_k -7.4635 + -delta_H 33.2544 kJ/mol # Calculated enthalpy of reaction SrCO3 # Enthalpy of formation: -288.62 kcal/mol - -analytic 2.2303e+002 5.2582e-002 -8.4861e+003 -8.7975e+001 -1.3248e+002 + -analytic 2.2303e+2 5.2582e-2 -8.4861e+3 -8.7975e+1 -1.3248e+2 # -Range: 0-300 -1.0000 Sr++ + 1.0000 Cl- = SrCl+ - -llnl_gamma 4.0 - log_k -0.2485 - -delta_H 7.58559 kJ/mol # Calculated enthalpy of reaction SrCl+ +Sr+2 + Cl- = SrCl+ + -llnl_gamma 4 + log_k -0.2485 + -delta_H 7.58559 kJ/mol # Calculated enthalpy of reaction SrCl+ # Enthalpy of formation: -169.79 kcal/mol - -analytic 9.4568e+001 3.9042e-002 -2.1458e+003 -4.0105e+001 -3.3511e+001 + -analytic 9.4568e+1 3.9042e-2 -2.1458e+3 -4.0105e+1 -3.3511e+1 # -Range: 0-300 -1.0000 Sr++ + 1.0000 F- = SrF+ - -llnl_gamma 4.0 - log_k +0.1393 - -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction SrF+ +Sr+2 + F- = SrF+ + -llnl_gamma 4 + log_k 0.1393 + -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction SrF+ # Enthalpy of formation: -210.67 kcal/mol - -analytic 9.0295e+001 3.7609e-002 -1.9012e+003 -3.8379e+001 -2.9693e+001 + -analytic 9.0295e+1 3.7609e-2 -1.9012e+3 -3.8379e+1 -2.9693e+1 # -Range: 0-300 -1.0000 Sr++ + 1.0000 HPO4-- + 1.0000 H+ = SrH2PO4+ - -llnl_gamma 4.0 - log_k +0.7300 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrH2PO4+ +Sr+2 + HPO4-2 + H+ = SrH2PO4+ + -llnl_gamma 4 + log_k 0.73 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrH2PO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Sr++ + 1.0000 HPO4-- = SrHPO4 - -llnl_gamma 3.0 - log_k +2.0600 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrHPO4 + +Sr+2 + HPO4-2 = SrHPO4 + -llnl_gamma 3 + log_k 2.06 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrHPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Sr++ + 1.0000 NO3- = SrNO3+ - -llnl_gamma 4.0 - log_k +0.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrNO3+ + +Sr+2 + NO3- = SrNO3+ + -llnl_gamma 4 + log_k 0.8 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrNO3+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Sr++ + 1.0000 H2O = SrOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -13.29 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrOH+ + +Sr+2 + H2O = SrOH+ + H+ + -llnl_gamma 4 + log_k -13.29 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrOH+ # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Sr++ = SrP2O7-- +1.0000 H2O - -llnl_gamma 4.0 - log_k +1.6537 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrP2O7-2 + +2 HPO4-2 + Sr+2 = SrP2O7-2 + H2O + -llnl_gamma 4 + log_k 1.6537 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrP2O7-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Sr++ + 1.0000 SO4-- = SrSO4 - -llnl_gamma 3.0 - log_k +2.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrSO4 + +Sr+2 + SO4-2 = SrSO4 + -llnl_gamma 3 + log_k 2.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrSO4 # Enthalpy of formation: -0 kcal/mol - -2.0000 HAcetate + 1.0000 Tb+++ = Tb(Acetate)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.9625 - -delta_H -27.9491 kJ/mol # Calculated enthalpy of reaction Tb(Acetate)2+ + +2 HAcetate + Tb+3 = Tb(Acetate)2+ + 2 H+ + -llnl_gamma 4 + log_k -4.9625 + -delta_H -27.9491 kJ/mol # Calculated enthalpy of reaction Tb(Acetate)2+ # Enthalpy of formation: -405.78 kcal/mol - -analytic -2.3910e+001 1.3433e-003 -8.0800e+002 6.3895e+000 4.8619e+005 + -analytic -2.391e+1 1.3433e-3 -8.08e+2 6.3895e+0 4.8619e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Tb+++ = Tb(Acetate)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.3489 - -delta_H -47.1537 kJ/mol # Calculated enthalpy of reaction Tb(Acetate)3 +3 HAcetate + Tb+3 = Tb(Acetate)3 + 3 H+ + -llnl_gamma 3 + log_k -8.3489 + -delta_H -47.1537 kJ/mol # Calculated enthalpy of reaction Tb(Acetate)3 # Enthalpy of formation: -526.47 kcal/mol - -analytic -1.0762e+001 4.2361e-003 -1.5620e+003 -3.9317e-001 6.5745e+005 + -analytic -1.0762e+1 4.2361e-3 -1.562e+3 -3.9317e-1 6.5745e+5 # -Range: 0-300 -2.0000 HCO3- + 1.0000 Tb+++ = Tb(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.5576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(CO3)2- +2 HCO3- + Tb+3 = Tb(CO3)2- + 2 H+ + -llnl_gamma 4 + log_k -7.5576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(CO3)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Tb+++ = Tb(HPO4)2- - -llnl_gamma 4.0 - log_k +9.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(HPO4)2- + +2 HPO4-2 + Tb+3 = Tb(HPO4)2- + -llnl_gamma 4 + log_k 9.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(HPO4)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Tb+++ = Tb(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.6437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(PO4)2-3 + +2 HPO4-2 + Tb+3 = Tb(PO4)2-3 + 2 H+ + -llnl_gamma 4 + log_k -3.6437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(PO4)2-3 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Tb+++ = Tb(SO4)2- - -llnl_gamma 4.0 - log_k +5.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(SO4)2- + +2 SO4-2 + Tb+3 = Tb(SO4)2- + -llnl_gamma 4 + log_k 5 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(SO4)2- # Enthalpy of formation: -0 kcal/mol - -1.0000 Tb+++ + 1.0000 HAcetate = TbAcetate++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.1037 - -delta_H -14.2256 kJ/mol # Calculated enthalpy of reaction TbAcetate+2 + +Tb+3 + HAcetate = TbAcetate+2 + H+ + -llnl_gamma 4.5 + log_k -2.1037 + -delta_H -14.2256 kJ/mol # Calculated enthalpy of reaction TbAcetate+2 # Enthalpy of formation: -286.4 kcal/mol - -analytic -1.6817e+001 6.4290e-004 -3.4442e+002 5.0994e+000 2.7304e+005 + -analytic -1.6817e+1 6.429e-4 -3.4442e+2 5.0994e+0 2.7304e+5 # -Range: 0-300 -1.0000 Tb+++ + 1.0000 HCO3- = TbCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.4057 - -delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction TbCO3+ +Tb+3 + HCO3- = TbCO3+ + H+ + -llnl_gamma 4 + log_k -2.4057 + -delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction TbCO3+ # Enthalpy of formation: -310.4 kcal/mol - -analytic 2.2347e+002 5.4185e-002 -6.4127e+003 -8.9112e+001 -1.0013e+002 + -analytic 2.2347e+2 5.4185e-2 -6.4127e+3 -8.9112e+1 -1.0013e+2 # -Range: 0-300 -1.0000 Tb+++ + 1.0000 Cl- = TbCl++ - -llnl_gamma 4.5 - log_k +0.2353 - -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction TbCl+2 +Tb+3 + Cl- = TbCl+2 + -llnl_gamma 4.5 + log_k 0.2353 + -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction TbCl+2 # Enthalpy of formation: -203.5 kcal/mol - -analytic 7.1095e+001 3.7367e-002 -1.4676e+003 -3.1140e+001 -2.2921e+001 + -analytic 7.1095e+1 3.7367e-2 -1.4676e+3 -3.114e+1 -2.2921e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Tb+++ = TbCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 18.2673 kJ/mol # Calculated enthalpy of reaction TbCl2+ +2 Cl- + Tb+3 = TbCl2+ + -llnl_gamma 4 + log_k -0.0425 + -delta_H 18.2673 kJ/mol # Calculated enthalpy of reaction TbCl2+ # Enthalpy of formation: -242.4 kcal/mol - -analytic 2.0699e+002 7.9609e-002 -5.0958e+003 -8.6337e+001 -7.9576e+001 + -analytic 2.0699e+2 7.9609e-2 -5.0958e+3 -8.6337e+1 -7.9576e+1 # -Range: 0-300 -3.0000 Cl- + 1.0000 Tb+++ = TbCl3 - -llnl_gamma 3.0 - log_k -0.4669 - -delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction TbCl3 +3 Cl- + Tb+3 = TbCl3 + -llnl_gamma 3 + log_k -0.4669 + -delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction TbCl3 # Enthalpy of formation: -284.3 kcal/mol - -analytic 4.0764e+002 1.2809e-001 -1.0704e+004 -1.6583e+002 -1.6715e+002 + -analytic 4.0764e+2 1.2809e-1 -1.0704e+4 -1.6583e+2 -1.6715e+2 # -Range: 0-300 -4.0000 Cl- + 1.0000 Tb+++ = TbCl4- - -llnl_gamma 4.0 - log_k -0.8913 - -delta_H -11.5813 kJ/mol # Calculated enthalpy of reaction TbCl4- +4 Cl- + Tb+3 = TbCl4- + -llnl_gamma 4 + log_k -0.8913 + -delta_H -11.5813 kJ/mol # Calculated enthalpy of reaction TbCl4- # Enthalpy of formation: -329.4 kcal/mol - -analytic 4.6247e+002 1.2926e-001 -1.2117e+004 -1.8639e+002 -1.8921e+002 + -analytic 4.6247e+2 1.2926e-1 -1.2117e+4 -1.8639e+2 -1.8921e+2 # -Range: 0-300 -1.0000 Tb+++ + 1.0000 F- = TbF++ - -llnl_gamma 4.5 - log_k +4.6619 - -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction TbF+2 +Tb+3 + F- = TbF+2 + -llnl_gamma 4.5 + log_k 4.6619 + -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction TbF+2 # Enthalpy of formation: -241.6 kcal/mol - -analytic 9.2579e+001 4.1327e-002 -2.3647e+003 -3.7293e+001 -3.6927e+001 + -analytic 9.2579e+1 4.1327e-2 -2.3647e+3 -3.7293e+1 -3.6927e+1 # -Range: 0-300 -2.0000 F- + 1.0000 Tb+++ = TbF2+ - -llnl_gamma 4.0 - log_k +8.1510 - -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction TbF2+ +2 F- + Tb+3 = TbF2+ + -llnl_gamma 4 + log_k 8.151 + -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction TbF2+ # Enthalpy of formation: -324.3 kcal/mol - -analytic 2.3100e+002 8.4094e-002 -5.2548e+003 -9.3051e+001 -8.2065e+001 + -analytic 2.31e+2 8.4094e-2 -5.2548e+3 -9.3051e+1 -8.2065e+1 # -Range: 0-300 -3.0000 F- + 1.0000 Tb+++ = TbF3 - -llnl_gamma 3.0 - log_k +10.6872 - -delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction TbF3 +3 F- + Tb+3 = TbF3 + -llnl_gamma 3 + log_k 10.6872 + -delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction TbF3 # Enthalpy of formation: -410.2 kcal/mol - -analytic 4.3730e+002 1.3479e-001 -1.0128e+004 -1.7489e+002 -1.5817e+002 + -analytic 4.373e+2 1.3479e-1 -1.0128e+4 -1.7489e+2 -1.5817e+2 # -Range: 0-300 -4.0000 F- + 1.0000 Tb+++ = TbF4- - -llnl_gamma 4.0 - log_k +12.7836 - -delta_H -56.0656 kJ/mol # Calculated enthalpy of reaction TbF4- +4 F- + Tb+3 = TbF4- + -llnl_gamma 4 + log_k 12.7836 + -delta_H -56.0656 kJ/mol # Calculated enthalpy of reaction TbF4- # Enthalpy of formation: -500.9 kcal/mol - -analytic 4.8546e+002 1.3511e-001 -1.0189e+004 -1.9347e+002 -1.5913e+002 + -analytic 4.8546e+2 1.3511e-1 -1.0189e+4 -1.9347e+2 -1.5913e+2 # -Range: 0-300 -1.0000 Tb+++ + 1.0000 HPO4-- + 1.0000 H+ = TbH2PO4++ - -llnl_gamma 4.5 - log_k +9.3751 - -delta_H -17.51 kJ/mol # Calculated enthalpy of reaction TbH2PO4+2 +Tb+3 + HPO4-2 + H+ = TbH2PO4+2 + -llnl_gamma 4.5 + log_k 9.3751 + -delta_H -17.51 kJ/mol # Calculated enthalpy of reaction TbH2PO4+2 # Enthalpy of formation: -479.9 kcal/mol - -analytic 1.0042e+002 6.2886e-002 6.0975e+002 -4.5178e+001 9.4847e+000 + -analytic 1.0042e+2 6.2886e-2 6.0975e+2 -4.5178e+1 9.4847e+0 # -Range: 0-300 -1.0000 Tb+++ + 1.0000 HCO3- = TbHCO3++ - -llnl_gamma 4.5 - log_k +1.6991 - -delta_H -14.6524 kJ/mol # Calculated enthalpy of reaction TbHCO3+2 +Tb+3 + HCO3- = TbHCO3+2 + -llnl_gamma 4.5 + log_k 1.6991 + -delta_H -14.6524 kJ/mol # Calculated enthalpy of reaction TbHCO3+2 # Enthalpy of formation: -335.3 kcal/mol - -analytic 1.7376e+001 2.8365e-002 1.6982e+003 -1.2044e+001 2.6494e+001 + -analytic 1.7376e+1 2.8365e-2 1.6982e+3 -1.2044e+1 2.6494e+1 # -Range: 0-300 -1.0000 Tb+++ + 1.0000 HPO4-- = TbHPO4+ - -llnl_gamma 4.0 - log_k +5.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction TbHPO4+ +Tb+3 + HPO4-2 = TbHPO4+ + -llnl_gamma 4 + log_k 5.8 + -delta_H 0 # Not possible to calculate enthalpy of reaction TbHPO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Tb+++ + 1.0000 NO3- = TbNO3++ - -llnl_gamma 4.5 - log_k +0.5080 - -delta_H -31.2587 kJ/mol # Calculated enthalpy of reaction TbNO3+2 + +Tb+3 + NO3- = TbNO3+2 + -llnl_gamma 4.5 + log_k 0.508 + -delta_H -31.2587 kJ/mol # Calculated enthalpy of reaction TbNO3+2 # Enthalpy of formation: -223.8 kcal/mol - -analytic 8.7852e+000 2.4868e-002 2.5553e+003 -9.7944e+000 3.9871e+001 + -analytic 8.7852e+0 2.4868e-2 2.5553e+3 -9.7944e+0 3.9871e+1 # -Range: 0-300 -1.0000 Tb+++ + 1.0000 H2O = TbO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -16.1904 - -delta_H 109.692 kJ/mol # Calculated enthalpy of reaction TbO+ +Tb+3 + H2O = TbO+ + 2 H+ + -llnl_gamma 4 + log_k -16.1904 + -delta_H 109.692 kJ/mol # Calculated enthalpy of reaction TbO+ # Enthalpy of formation: -209 kcal/mol - -analytic 1.7975e+002 2.9563e-002 -1.3407e+004 -6.4573e+001 -2.0926e+002 + -analytic 1.7975e+2 2.9563e-2 -1.3407e+4 -6.4573e+1 -2.0926e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Tb+++ = TbO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -34.2134 - -delta_H 278.797 kJ/mol # Calculated enthalpy of reaction TbO2- +2 H2O + Tb+3 = TbO2- + 4 H+ + -llnl_gamma 4 + log_k -34.2134 + -delta_H 278.797 kJ/mol # Calculated enthalpy of reaction TbO2- # Enthalpy of formation: -236.9 kcal/mol - -analytic 1.6924e+002 1.1804e-002 -1.9821e+004 -5.6781e+001 -3.0933e+002 + -analytic 1.6924e+2 1.1804e-2 -1.9821e+4 -5.6781e+1 -3.0933e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Tb+++ = TbO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -25.0508 - -delta_H 219.802 kJ/mol # Calculated enthalpy of reaction TbO2H +2 H2O + Tb+3 = TbO2H + 3 H+ + -llnl_gamma 3 + log_k -25.0508 + -delta_H 219.802 kJ/mol # Calculated enthalpy of reaction TbO2H # Enthalpy of formation: -251 kcal/mol - -analytic 3.2761e+002 4.5225e-002 -2.2652e+004 -1.1727e+002 -3.5356e+002 + -analytic 3.2761e+2 4.5225e-2 -2.2652e+4 -1.1727e+2 -3.5356e+2 # -Range: 0-300 -1.0000 Tb+++ + 1.0000 H2O = TbOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.8342 - -delta_H 77.4751 kJ/mol # Calculated enthalpy of reaction TbOH+2 +Tb+3 + H2O = TbOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.8342 + -delta_H 77.4751 kJ/mol # Calculated enthalpy of reaction TbOH+2 # Enthalpy of formation: -216.7 kcal/mol - -analytic 5.9574e+001 1.1625e-002 -5.8143e+003 -2.0759e+001 -9.0744e+001 + -analytic 5.9574e+1 1.1625e-2 -5.8143e+3 -2.0759e+1 -9.0744e+1 # -Range: 0-300 -1.0000 Tb+++ + 1.0000 HPO4-- = TbPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k +0.0782 - -delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4 +Tb+3 + HPO4-2 = TbPO4 + H+ + -llnl_gamma 3 + log_k 0.0782 + -delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Tb+++ + 1.0000 SO4-- = TbSO4+ - -llnl_gamma 4.0 - log_k +3.6430 - -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction TbSO4+ + +Tb+3 + SO4-2 = TbSO4+ + -llnl_gamma 4 + log_k 3.643 + -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction TbSO4+ # Enthalpy of formation: -379.6 kcal/mol - -analytic 2.9633e+002 8.5155e-002 -8.6346e+003 -1.1682e+002 -1.3482e+002 + -analytic 2.9633e+2 8.5155e-2 -8.6346e+3 -1.1682e+2 -1.3482e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 TcO++ = TcO(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -3.3221 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcO(OH)2 +2 H2O + TcO+2 = TcO(OH)2 + 2 H+ + -llnl_gamma 3 + log_k -3.3221 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO(OH)2 # Enthalpy of formation: -0 kcal/mol - -1.0000 TcO++ + 1.0000 H2O = TcOOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -1.1355 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcOOH+ + +TcO+2 + H2O = TcOOH+ + H+ + -llnl_gamma 4 + log_k -1.1355 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcOOH+ # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 2.0000 H+ + 1.0000 Th++++ = Th(H2PO4)2++ - -llnl_gamma 4.5 - log_k +23.2070 - -delta_H 0 # Not possible to calculate enthalpy of reaction Th(H2PO4)2+2 + +2 HPO4-2 + 2 H+ + Th+4 = Th(H2PO4)2+2 + -llnl_gamma 4.5 + log_k 23.207 + -delta_H 0 # Not possible to calculate enthalpy of reaction Th(H2PO4)2+2 # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Th++++ = Th(HPO4)2 - -llnl_gamma 3.0 - log_k +22.6939 - -delta_H -13.644 kJ/mol # Calculated enthalpy of reaction Th(HPO4)2 + +2 HPO4-2 + Th+4 = Th(HPO4)2 + -llnl_gamma 3 + log_k 22.6939 + -delta_H -13.644 kJ/mol # Calculated enthalpy of reaction Th(HPO4)2 # Enthalpy of formation: -804.691 kcal/mol - -analytic 6.5208e+002 2.3099e-001 -1.2990e+004 -2.6457e+002 -2.2082e+002 + -analytic 6.5208e+2 2.3099e-1 -1.299e+4 -2.6457e+2 -2.2082e+2 # -Range: 0-200 -3.0000 HPO4-- + 1.0000 Th++++ = Th(HPO4)3-- - -llnl_gamma 4.0 - log_k +31.1894 - -delta_H 0 # Not possible to calculate enthalpy of reaction Th(HPO4)3-2 +3 HPO4-2 + Th+4 = Th(HPO4)3-2 + -llnl_gamma 4 + log_k 31.1894 + -delta_H 0 # Not possible to calculate enthalpy of reaction Th(HPO4)3-2 # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Th++++ = Th(OH)2++ +2.0000 H+ - -llnl_gamma 4.5 - log_k -7.1068 - -delta_H 58.668 kJ/mol # Calculated enthalpy of reaction Th(OH)2+2 + +2 H2O + Th+4 = Th(OH)2+2 + 2 H+ + -llnl_gamma 4.5 + log_k -7.1068 + -delta_H 58.668 kJ/mol # Calculated enthalpy of reaction Th(OH)2+2 # Enthalpy of formation: -306.412 kcal/mol - -analytic -1.1274e+001 3.4195e-003 -3.7553e+002 3.1299e+000 -2.9696e+005 + -analytic -1.1274e+1 3.4195e-3 -3.7553e+2 3.1299e+0 -2.9696e+5 # -Range: 0-300 -3.0000 H2O + 1.0000 Th++++ = Th(OH)3+ +3.0000 H+ - -llnl_gamma 4.0 - log_k -11.8623 - -delta_H 86.1318 kJ/mol # Calculated enthalpy of reaction Th(OH)3+ +3 H2O + Th+4 = Th(OH)3+ + 3 H+ + -llnl_gamma 4 + log_k -11.8623 + -delta_H 86.1318 kJ/mol # Calculated enthalpy of reaction Th(OH)3+ # Enthalpy of formation: -368.165 kcal/mol -4.0000 H2O + 1.0000 Th++++ = Th(OH)4 +4.0000 H+ - -llnl_gamma 3.0 - log_k -16.0315 - -delta_H 104.01 kJ/mol # Calculated enthalpy of reaction Th(OH)4 +4 H2O + Th+4 = Th(OH)4 + 4 H+ + -llnl_gamma 3 + log_k -16.0315 + -delta_H 104.01 kJ/mol # Calculated enthalpy of reaction Th(OH)4 # Enthalpy of formation: -432.209 kcal/mol - -analytic 2.9534e+001 1.5550e-002 -5.6680e+003 -1.2598e+001 -9.6262e+001 + -analytic 2.9534e+1 1.555e-2 -5.668e+3 -1.2598e+1 -9.6262e+1 # -Range: 0-200 -2.0000 SO4-- + 1.0000 Th++++ = Th(SO4)2 - -llnl_gamma 3.0 - log_k +9.6170 - -delta_H 32.2377 kJ/mol # Calculated enthalpy of reaction Th(SO4)2 +2 SO4-2 + Th+4 = Th(SO4)2 + -llnl_gamma 3 + log_k 9.617 + -delta_H 32.2377 kJ/mol # Calculated enthalpy of reaction Th(SO4)2 # Enthalpy of formation: -610.895 kcal/mol - -analytic 4.6425e+002 1.6769e-001 -1.1195e+004 -1.8875e+002 -1.9027e+002 + -analytic 4.6425e+2 1.6769e-1 -1.1195e+4 -1.8875e+2 -1.9027e+2 # -Range: 0-200 -3.0000 SO4-- + 1.0000 Th++++ = Th(SO4)3-- - -llnl_gamma 4.0 - log_k +10.4014 - -delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)3-2 +3 SO4-2 + Th+4 = Th(SO4)3-2 + -llnl_gamma 4 + log_k 10.4014 + -delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)3-2 # Enthalpy of formation: -0 kcal/mol - -4.0000 SO4-- + 1.0000 Th++++ = Th(SO4)4---- - -llnl_gamma 4.0 - log_k +8.4003 - -delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)4-4 + +4 SO4-2 + Th+4 = Th(SO4)4-4 + -llnl_gamma 4 + log_k 8.4003 + -delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)4-4 # Enthalpy of formation: -0 kcal/mol - -2.0000 Th++++ + 2.0000 H2O = Th2(OH)2+6 +2.0000 H+ - -llnl_gamma 6.0 - log_k -6.4618 - -delta_H 63.7181 kJ/mol # Calculated enthalpy of reaction Th2(OH)2+6 + +2 Th+4 + 2 H2O = Th2(OH)2+6 + 2 H+ + -llnl_gamma 6 + log_k -6.4618 + -delta_H 63.7181 kJ/mol # Calculated enthalpy of reaction Th2(OH)2+6 # Enthalpy of formation: -489.005 kcal/mol - -analytic 6.8838e+001 -4.1348e-003 -6.4415e+003 -2.1200e+001 -1.0053e+002 + -analytic 6.8838e+1 -4.1348e-3 -6.4415e+3 -2.12e+1 -1.0053e+2 # -Range: 0-300 -8.0000 H2O + 4.0000 Th++++ = Th4(OH)8+8 +8.0000 H+ - -llnl_gamma 6.0 - log_k -21.7568 - -delta_H 245.245 kJ/mol # Calculated enthalpy of reaction Th4(OH)8+8 +8 H2O + 4 Th+4 = Th4(OH)8+8 + 8 H+ + -llnl_gamma 6 + log_k -21.7568 + -delta_H 245.245 kJ/mol # Calculated enthalpy of reaction Th4(OH)8+8 # Enthalpy of formation: -1223.12 kcal/mol - -analytic 2.7826e+002 -2.3504e-003 -2.4410e+004 -8.7873e+001 -3.8097e+002 + -analytic 2.7826e+2 -2.3504e-3 -2.441e+4 -8.7873e+1 -3.8097e+2 # -Range: 0-300 -15.0000 H2O + 6.0000 Th++++ = Th6(OH)15+9 +15.0000 H+ - -llnl_gamma 6.0 - log_k -37.7027 - -delta_H 458.248 kJ/mol # Calculated enthalpy of reaction Th6(OH)15+9 +15 H2O + 6 Th+4 = Th6(OH)15+9 + 15 H+ + -llnl_gamma 6 + log_k -37.7027 + -delta_H 458.248 kJ/mol # Calculated enthalpy of reaction Th6(OH)15+9 # Enthalpy of formation: -2018.03 kcal/mol - -analytic 5.2516e+002 3.3015e-003 -4.5237e+004 -1.6654e+002 -7.0603e+002 + -analytic 5.2516e+2 3.3015e-3 -4.5237e+4 -1.6654e+2 -7.0603e+2 # -Range: 0-300 -1.0000 Th++++ + 1.0000 Cl- = ThCl+++ - -llnl_gamma 5.0 - log_k +0.9536 - -delta_H 0.06276 kJ/mol # Calculated enthalpy of reaction ThCl+3 +Th+4 + Cl- = ThCl+3 + -llnl_gamma 5 + log_k 0.9536 + -delta_H 0.06276 kJ/mol # Calculated enthalpy of reaction ThCl+3 # Enthalpy of formation: -223.718 kcal/mol - -analytic 9.7430e+001 3.9398e-002 -1.8653e+003 -4.1202e+001 -2.9135e+001 + -analytic 9.743e+1 3.9398e-2 -1.8653e+3 -4.1202e+1 -2.9135e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Th++++ = ThCl2++ - -llnl_gamma 4.5 - log_k +0.6758 - -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl2+2 +2 Cl- + Th+4 = ThCl2+2 + -llnl_gamma 4.5 + log_k 0.6758 + -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl2+2 # Enthalpy of formation: -0 kcal/mol - -3.0000 Cl- + 1.0000 Th++++ = ThCl3+ - -llnl_gamma 4.0 - log_k +1.4975 - -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl3+ + +3 Cl- + Th+4 = ThCl3+ + -llnl_gamma 4 + log_k 1.4975 + -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl3+ # Enthalpy of formation: -0 kcal/mol - -4.0000 Cl- + 1.0000 Th++++ = ThCl4 - -llnl_gamma 3.0 - log_k +1.0731 - -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl4 + +4 Cl- + Th+4 = ThCl4 + -llnl_gamma 3 + log_k 1.0731 + -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Th++++ + 1.0000 F- = ThF+++ - -llnl_gamma 5.0 - log_k +7.8725 - -delta_H -4.87436 kJ/mol # Calculated enthalpy of reaction ThF+3 + +Th+4 + F- = ThF+3 + -llnl_gamma 5 + log_k 7.8725 + -delta_H -4.87436 kJ/mol # Calculated enthalpy of reaction ThF+3 # Enthalpy of formation: -265.115 kcal/mol - -analytic 1.1679e+002 3.9201e-002 -2.2118e+003 -4.5736e+001 -3.4548e+001 + -analytic 1.1679e+2 3.9201e-2 -2.2118e+3 -4.5736e+1 -3.4548e+1 # -Range: 0-300 -2.0000 F- + 1.0000 Th++++ = ThF2++ - -llnl_gamma 4.5 - log_k +14.0884 - -delta_H -7.77806 kJ/mol # Calculated enthalpy of reaction ThF2+2 +2 F- + Th+4 = ThF2+2 + -llnl_gamma 4.5 + log_k 14.0884 + -delta_H -7.77806 kJ/mol # Calculated enthalpy of reaction ThF2+2 # Enthalpy of formation: -345.959 kcal/mol - -analytic 2.3200e+002 7.9567e-002 -4.4418e+003 -9.1617e+001 -6.9379e+001 + -analytic 2.32e+2 7.9567e-2 -4.4418e+3 -9.1617e+1 -6.9379e+1 # -Range: 0-300 -3.0000 F- + 1.0000 Th++++ = ThF3+ - -llnl_gamma 4.0 - log_k +18.7357 - -delta_H -11.7068 kJ/mol # Calculated enthalpy of reaction ThF3+ +3 F- + Th+4 = ThF3+ + -llnl_gamma 4 + log_k 18.7357 + -delta_H -11.7068 kJ/mol # Calculated enthalpy of reaction ThF3+ # Enthalpy of formation: -427.048 kcal/mol - -analytic 3.4511e+002 1.2149e-001 -6.5065e+003 -1.3770e+002 -1.0163e+002 + -analytic 3.4511e+2 1.2149e-1 -6.5065e+3 -1.377e+2 -1.0163e+2 # -Range: 0-300 -4.0000 F- + 1.0000 Th++++ = ThF4 - -llnl_gamma 3.0 - log_k +22.1515 - -delta_H -14.8448 kJ/mol # Calculated enthalpy of reaction ThF4 +4 F- + Th+4 = ThF4 + -llnl_gamma 3 + log_k 22.1515 + -delta_H -14.8448 kJ/mol # Calculated enthalpy of reaction ThF4 # Enthalpy of formation: -507.948 kcal/mol - -analytic 6.1206e+002 2.1878e-001 -1.1938e+004 -2.4857e+002 -2.0294e+002 + -analytic 6.1206e+2 2.1878e-1 -1.1938e+4 -2.4857e+2 -2.0294e+2 # -Range: 0-200 -1.0000 Th++++ + 1.0000 HPO4-- + 1.0000 H+ = ThH2PO4+++ - -llnl_gamma 5.0 - log_k +11.7061 - -delta_H 0 # Not possible to calculate enthalpy of reaction ThH2PO4+3 +Th+4 + HPO4-2 + H+ = ThH2PO4+3 + -llnl_gamma 5 + log_k 11.7061 + -delta_H 0 # Not possible to calculate enthalpy of reaction ThH2PO4+3 # Enthalpy of formation: -0 kcal/mol - -2.0000 H+ + 1.0000 Th++++ + 1.0000 HPO4-- = ThH3PO4++++ - -llnl_gamma 5.5 - log_k +11.1197 - -delta_H 0 # Not possible to calculate enthalpy of reaction ThH3PO4+4 + +2 H+ + Th+4 + HPO4-2 = ThH3PO4+4 + -llnl_gamma 5.5 + log_k 11.1197 + -delta_H 0 # Not possible to calculate enthalpy of reaction ThH3PO4+4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Th++++ + 1.0000 HPO4-- = ThHPO4++ - -llnl_gamma 4.5 - log_k +10.6799 - -delta_H 0.1046 kJ/mol # Calculated enthalpy of reaction ThHPO4+2 + +Th+4 + HPO4-2 = ThHPO4+2 + -llnl_gamma 4.5 + log_k 10.6799 + -delta_H 0.1046 kJ/mol # Calculated enthalpy of reaction ThHPO4+2 # Enthalpy of formation: -492.59 kcal/mol -1.0000 Th++++ + 1.0000 H2O = ThOH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -3.8871 - -delta_H 25.0275 kJ/mol # Calculated enthalpy of reaction ThOH+3 +Th+4 + H2O = ThOH+3 + H+ + -llnl_gamma 5 + log_k -3.8871 + -delta_H 25.0275 kJ/mol # Calculated enthalpy of reaction ThOH+3 # Enthalpy of formation: -1029.83 kJ/mol - -analytic 1.0495e+001 5.1532e-003 -8.6396e+002 -4.8420e+000 -9.2609e+004 + -analytic 1.0495e+1 5.1532e-3 -8.6396e+2 -4.842e+0 -9.2609e+4 # -Range: 0-300 -1.0000 Th++++ + 1.0000 SO4-- = ThSO4++ - -llnl_gamma 4.5 - log_k +5.3143 - -delta_H 16.3511 kJ/mol # Calculated enthalpy of reaction ThSO4+2 +Th+4 + SO4-2 = ThSO4+2 + -llnl_gamma 4.5 + log_k 5.3143 + -delta_H 16.3511 kJ/mol # Calculated enthalpy of reaction ThSO4+2 # Enthalpy of formation: -397.292 kcal/mol - -analytic 1.9443e+002 7.5245e-002 -4.5010e+003 -7.9379e+001 -7.0291e+001 + -analytic 1.9443e+2 7.5245e-2 -4.501e+3 -7.9379e+1 -7.0291e+1 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Tl+ = Tl(Acetate)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -10.0129 - -delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Tl(Acetate)2- +2 HAcetate + Tl+ = Tl(Acetate)2- + 2 H+ + -llnl_gamma 4 + log_k -10.0129 + -delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Tl(Acetate)2- # Enthalpy of formation: -230.62 kcal/mol - -analytic -1.8123e+002 -4.0616e-002 5.0741e+003 6.7216e+001 7.9229e+001 + -analytic -1.8123e+2 -4.0616e-2 5.0741e+3 6.7216e+1 7.9229e+1 # -Range: 0-300 -1.0000 Tl+ + 1.0000 HAcetate = TlAcetate +1.0000 H+ - -llnl_gamma 3.0 - log_k -4.8672 - -delta_H 6.15048 kJ/mol # Calculated enthalpy of reaction TlAcetate +Tl+ + HAcetate = TlAcetate + H+ + -llnl_gamma 3 + log_k -4.8672 + -delta_H 6.15048 kJ/mol # Calculated enthalpy of reaction TlAcetate # Enthalpy of formation: -113.35 kcal/mol - -analytic 9.2977e+000 -3.4368e-003 -2.1748e+003 -3.1454e+000 1.7273e+005 + -analytic 9.2977e+0 -3.4368e-3 -2.1748e+3 -3.1454e+0 1.7273e+5 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Tm+++ = Tm(Acetate)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.9844 - -delta_H -32.5934 kJ/mol # Calculated enthalpy of reaction Tm(Acetate)2+ +2 HAcetate + Tm+3 = Tm(Acetate)2+ + 2 H+ + -llnl_gamma 4 + log_k -4.9844 + -delta_H -32.5934 kJ/mol # Calculated enthalpy of reaction Tm(Acetate)2+ # Enthalpy of formation: -408.49 kcal/mol - -analytic -2.8983e+001 2.0256e-003 -1.1525e+003 8.2163e+000 6.1820e+005 + -analytic -2.8983e+1 2.0256e-3 -1.1525e+3 8.2163e+0 6.182e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Tm+++ = Tm(Acetate)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.3783 - -delta_H -54.8104 kJ/mol # Calculated enthalpy of reaction Tm(Acetate)3 +3 HAcetate + Tm+3 = Tm(Acetate)3 + 3 H+ + -llnl_gamma 3 + log_k -8.3783 + -delta_H -54.8104 kJ/mol # Calculated enthalpy of reaction Tm(Acetate)3 # Enthalpy of formation: -529.9 kcal/mol - -analytic -2.8900e+001 4.9633e-003 -1.6574e+003 6.0186e+000 8.6624e+005 + -analytic -2.89e+1 4.9633e-3 -1.6574e+3 6.0186e+0 8.6624e+5 # -Range: 0-300 -2.0000 HCO3- + 1.0000 Tm+++ = Tm(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.1576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(CO3)2- +2 HCO3- + Tm+3 = Tm(CO3)2- + 2 H+ + -llnl_gamma 4 + log_k -7.1576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(CO3)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Tm+++ = Tm(HPO4)2- - -llnl_gamma 4.0 - log_k +10.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(HPO4)2- + +2 HPO4-2 + Tm+3 = Tm(HPO4)2- + -llnl_gamma 4 + log_k 10.1 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(HPO4)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Tm+++ = Tm(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.0437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(PO4)2-3 + +2 HPO4-2 + Tm+3 = Tm(PO4)2-3 + 2 H+ + -llnl_gamma 4 + log_k -3.0437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(PO4)2-3 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Tm+++ = Tm(SO4)2- - -llnl_gamma 4.0 - log_k +5.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(SO4)2- + +2 SO4-2 + Tm+3 = Tm(SO4)2- + -llnl_gamma 4 + log_k 5.1 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(SO4)2- # Enthalpy of formation: -0 kcal/mol - -1.0000 Tm+++ + 1.0000 HAcetate = TmAcetate++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.1184 - -delta_H -16.3176 kJ/mol # Calculated enthalpy of reaction TmAcetate+2 + +Tm+3 + HAcetate = TmAcetate+2 + H+ + -llnl_gamma 4.5 + log_k -2.1184 + -delta_H -16.3176 kJ/mol # Calculated enthalpy of reaction TmAcetate+2 # Enthalpy of formation: -288.5 kcal/mol - -analytic -1.6068e+001 1.2043e-003 -6.2777e+002 4.8318e+000 3.3363e+005 + -analytic -1.6068e+1 1.2043e-3 -6.2777e+2 4.8318e+0 3.3363e+5 # -Range: 0-300 -1.0000 Tm+++ + 1.0000 HCO3- = TmCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.1125 - -delta_H 86.6004 kJ/mol # Calculated enthalpy of reaction TmCO3+ +Tm+3 + HCO3- = TmCO3+ + H+ + -llnl_gamma 4 + log_k -2.1125 + -delta_H 86.6004 kJ/mol # Calculated enthalpy of reaction TmCO3+ # Enthalpy of formation: -312.7 kcal/mol - -analytic 2.3889e+002 5.4733e-002 -6.9382e+003 -9.4581e+001 -1.0833e+002 + -analytic 2.3889e+2 5.4733e-2 -6.9382e+3 -9.4581e+1 -1.0833e+2 # -Range: 0-300 -1.0000 Tm+++ + 1.0000 Cl- = TmCl++ - -llnl_gamma 4.5 - log_k +0.2353 - -delta_H 13.1085 kJ/mol # Calculated enthalpy of reaction TmCl+2 +Tm+3 + Cl- = TmCl+2 + -llnl_gamma 4.5 + log_k 0.2353 + -delta_H 13.1085 kJ/mol # Calculated enthalpy of reaction TmCl+2 # Enthalpy of formation: -205.3 kcal/mol - -analytic 7.4795e+001 3.7655e-002 -1.5701e+003 -3.2531e+001 -2.4523e+001 + -analytic 7.4795e+1 3.7655e-2 -1.5701e+3 -3.2531e+1 -2.4523e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Tm+++ = TmCl2+ - -llnl_gamma 4.0 - log_k -0.0425 - -delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction TmCl2+ +2 Cl- + Tm+3 = TmCl2+ + -llnl_gamma 4 + log_k -0.0425 + -delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction TmCl2+ # Enthalpy of formation: -244.6 kcal/mol - -analytic 2.0352e+002 7.9173e-002 -4.8574e+003 -8.5202e+001 -7.5855e+001 + -analytic 2.0352e+2 7.9173e-2 -4.8574e+3 -8.5202e+1 -7.5855e+1 # -Range: 0-300 -3.0000 Cl- + 1.0000 Tm+++ = TmCl3 - -llnl_gamma 3.0 - log_k -0.4669 - -delta_H 5.43502 kJ/mol # Calculated enthalpy of reaction TmCl3 +3 Cl- + Tm+3 = TmCl3 + -llnl_gamma 3 + log_k -0.4669 + -delta_H 5.43502 kJ/mol # Calculated enthalpy of reaction TmCl3 # Enthalpy of formation: -287 kcal/mol - -analytic 3.9793e+002 1.2777e-001 -1.0070e+004 -1.6272e+002 -1.5725e+002 + -analytic 3.9793e+2 1.2777e-1 -1.007e+4 -1.6272e+2 -1.5725e+2 # -Range: 0-300 -4.0000 Cl- + 1.0000 Tm+++ = TmCl4- - -llnl_gamma 4.0 - log_k -0.8913 - -delta_H -20.3677 kJ/mol # Calculated enthalpy of reaction TmCl4- +4 Cl- + Tm+3 = TmCl4- + -llnl_gamma 4 + log_k -0.8913 + -delta_H -20.3677 kJ/mol # Calculated enthalpy of reaction TmCl4- # Enthalpy of formation: -333.1 kcal/mol - -analytic 4.3574e+002 1.2655e-001 -1.0713e+004 -1.7716e+002 -1.6730e+002 + -analytic 4.3574e+2 1.2655e-1 -1.0713e+4 -1.7716e+2 -1.673e+2 # -Range: 0-300 -1.0000 Tm+++ + 1.0000 F- = TmF++ - -llnl_gamma 4.5 - log_k +4.8085 - -delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction TmF+2 +Tm+3 + F- = TmF+2 + -llnl_gamma 4.5 + log_k 4.8085 + -delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction TmF+2 # Enthalpy of formation: -243 kcal/mol - -analytic 9.7686e+001 4.1890e-002 -2.5909e+003 -3.9059e+001 -4.0457e+001 + -analytic 9.7686e+1 4.189e-2 -2.5909e+3 -3.9059e+1 -4.0457e+1 # -Range: 0-300 -2.0000 F- + 1.0000 Tm+++ = TmF2+ - -llnl_gamma 4.0 - log_k +8.3709 - -delta_H 12.552 kJ/mol # Calculated enthalpy of reaction TmF2+ +2 F- + Tm+3 = TmF2+ + -llnl_gamma 4 + log_k 8.3709 + -delta_H 12.552 kJ/mol # Calculated enthalpy of reaction TmF2+ # Enthalpy of formation: -325.8 kcal/mol - -analytic 2.2986e+002 8.4119e-002 -5.2144e+003 -9.2558e+001 -8.1433e+001 + -analytic 2.2986e+2 8.4119e-2 -5.2144e+3 -9.2558e+1 -8.1433e+1 # -Range: 0-300 -3.0000 F- + 1.0000 Tm+++ = TmF3 - -llnl_gamma 3.0 - log_k +10.9804 - -delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction TmF3 +3 F- + Tm+3 = TmF3 + -llnl_gamma 3 + log_k 10.9804 + -delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction TmF3 # Enthalpy of formation: -412 kcal/mol - -analytic 4.2855e+002 1.3445e-001 -9.7045e+003 -1.7177e+002 -1.5156e+002 + -analytic 4.2855e+2 1.3445e-1 -9.7045e+3 -1.7177e+2 -1.5156e+2 # -Range: 0-300 -4.0000 F- + 1.0000 Tm+++ = TmF4- - -llnl_gamma 4.0 - log_k +13.1501 - -delta_H -60.668 kJ/mol # Calculated enthalpy of reaction TmF4- +4 F- + Tm+3 = TmF4- + -llnl_gamma 4 + log_k 13.1501 + -delta_H -60.668 kJ/mol # Calculated enthalpy of reaction TmF4- # Enthalpy of formation: -503.6 kcal/mol - -analytic 4.6559e+002 1.3386e-001 -9.1790e+003 -1.8650e+002 -1.4337e+002 + -analytic 4.6559e+2 1.3386e-1 -9.179e+3 -1.865e+2 -1.4337e+2 # -Range: 0-300 -1.0000 Tm+++ + 1.0000 HPO4-- + 1.0000 H+ = TmH2PO4++ - -llnl_gamma 4.5 - log_k +9.4484 - -delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction TmH2PO4+2 +Tm+3 + HPO4-2 + H+ = TmH2PO4+2 + -llnl_gamma 4.5 + log_k 9.4484 + -delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction TmH2PO4+2 # Enthalpy of formation: -482.2 kcal/mol - -analytic 1.0360e+002 6.3085e-002 6.0731e+002 -4.6456e+001 9.4456e+000 + -analytic 1.036e+2 6.3085e-2 6.0731e+2 -4.6456e+1 9.4456e+0 # -Range: 0-300 -1.0000 Tm+++ + 1.0000 HCO3- = TmHCO3++ - -llnl_gamma 4.5 - log_k +1.7724 - -delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction TmHCO3+2 +Tm+3 + HCO3- = TmHCO3+2 + -llnl_gamma 4.5 + log_k 1.7724 + -delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction TmHCO3+2 # Enthalpy of formation: -332.2 kcal/mol - -analytic 3.3102e+001 3.1010e-002 2.9880e+002 -1.6791e+001 4.6524e+000 + -analytic 3.3102e+1 3.101e-2 2.988e+2 -1.6791e+1 4.6524e+0 # -Range: 0-300 -1.0000 Tm+++ + 1.0000 HPO4-- = TmHPO4+ - -llnl_gamma 4.0 - log_k +5.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction TmHPO4+ +Tm+3 + HPO4-2 = TmHPO4+ + -llnl_gamma 4 + log_k 5.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction TmHPO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Tm+++ + 1.0000 NO3- = TmNO3++ - -llnl_gamma 4.5 - log_k +0.2148 - -delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction TmNO3+2 + +Tm+3 + NO3- = TmNO3+2 + -llnl_gamma 4.5 + log_k 0.2148 + -delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction TmNO3+2 # Enthalpy of formation: -226 kcal/mol - -analytic 1.1085e+001 2.4898e-002 2.5664e+003 -1.0861e+001 4.0043e+001 + -analytic 1.1085e+1 2.4898e-2 2.5664e+3 -1.0861e+1 4.0043e+1 # -Range: 0-300 -1.0000 Tm+++ + 1.0000 H2O = TmO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -15.8972 - -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction TmO+ +Tm+3 + H2O = TmO+ + 2 H+ + -llnl_gamma 4 + log_k -15.8972 + -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction TmO+ # Enthalpy of formation: -211.6 kcal/mol - -analytic 1.7572e+002 2.8756e-002 -1.3096e+004 -6.3150e+001 -2.0441e+002 + -analytic 1.7572e+2 2.8756e-2 -1.3096e+4 -6.315e+1 -2.0441e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Tm+++ = TmO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -32.6741 - -delta_H 266.663 kJ/mol # Calculated enthalpy of reaction TmO2- +2 H2O + Tm+3 = TmO2- + 4 H+ + -llnl_gamma 4 + log_k -32.6741 + -delta_H 266.663 kJ/mol # Calculated enthalpy of reaction TmO2- # Enthalpy of formation: -241.4 kcal/mol - -analytic 3.3118e+001 -5.2802e-003 -1.1318e+004 -8.4764e+000 -4.6998e+005 + -analytic 3.3118e+1 -5.2802e-3 -1.1318e+4 -8.4764e+0 -4.6998e+5 # -Range: 0-300 -2.0000 H2O + 1.0000 Tm+++ = TmO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -24.1712 - -delta_H 211.853 kJ/mol # Calculated enthalpy of reaction TmO2H +2 H2O + Tm+3 = TmO2H + 3 H+ + -llnl_gamma 3 + log_k -24.1712 + -delta_H 211.853 kJ/mol # Calculated enthalpy of reaction TmO2H # Enthalpy of formation: -254.5 kcal/mol - -analytic 3.1648e+002 4.4527e-002 -2.1821e+004 -1.1345e+002 -3.4059e+002 + -analytic 3.1648e+2 4.4527e-2 -2.1821e+4 -1.1345e+2 -3.4059e+2 # -Range: 0-300 -1.0000 Tm+++ + 1.0000 H2O = TmOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.6876 - -delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction TmOH+2 +Tm+3 + H2O = TmOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.6876 + -delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction TmOH+2 # Enthalpy of formation: -219 kcal/mol - -analytic 5.7572e+001 1.1162e-002 -5.6381e+003 -2.0074e+001 -8.7994e+001 + -analytic 5.7572e+1 1.1162e-2 -5.6381e+3 -2.0074e+1 -8.7994e+1 # -Range: 0-300 -1.0000 Tm+++ + 1.0000 HPO4-- = TmPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k +0.4782 - -delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4 +Tm+3 + HPO4-2 = TmPO4 + H+ + -llnl_gamma 3 + log_k 0.4782 + -delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Tm+++ + 1.0000 SO4-- = TmSO4+ - -llnl_gamma 4.0 - log_k +3.5697 - -delta_H 19.9995 kJ/mol # Calculated enthalpy of reaction TmSO4+ + +Tm+3 + SO4-2 = TmSO4+ + -llnl_gamma 4 + log_k 3.5697 + -delta_H 19.9995 kJ/mol # Calculated enthalpy of reaction TmSO4+ # Enthalpy of formation: -381.12 kcal/mol - -analytic 3.0441e+002 8.6070e-002 -8.9592e+003 -1.1979e+002 -1.3989e+002 + -analytic 3.0441e+2 8.607e-2 -8.9592e+3 -1.1979e+2 -1.3989e+2 # -Range: 0-300 -4.0000 HCO3- + 1.0000 U++++ = U(CO3)4---- +4.0000 H+ - -llnl_gamma 4.0 - log_k -6.2534 - -delta_H 0 # Not possible to calculate enthalpy of reaction U(CO3)4-4 +4 HCO3- + U+4 = U(CO3)4-4 + 4 H+ + -llnl_gamma 4 + log_k -6.2534 + -delta_H 0 # Not possible to calculate enthalpy of reaction U(CO3)4-4 # Enthalpy of formation: -0 kcal/mol - -5.0000 HCO3- + 1.0000 U++++ = U(CO3)5-6 +5.0000 H+ - -llnl_gamma 4.0 - log_k -17.7169 - -delta_H 53.5172 kJ/mol # Calculated enthalpy of reaction U(CO3)5-6 + +5 HCO3- + U+4 = U(CO3)5-6 + 5 H+ + -llnl_gamma 4 + log_k -17.7169 + -delta_H 53.5172 kJ/mol # Calculated enthalpy of reaction U(CO3)5-6 # Enthalpy of formation: -3987.35 kJ/mol - -analytic 6.3020e+002 1.9391e-001 -1.9238e+004 -2.5912e+002 -3.0038e+002 + -analytic 6.302e+2 1.9391e-1 -1.9238e+4 -2.5912e+2 -3.0038e+2 # -Range: 0-300 -2.0000 NO3- + 1.0000 U++++ = U(NO3)2++ - -llnl_gamma 4.5 - log_k +2.2610 - -delta_H 0 # Not possible to calculate enthalpy of reaction U(NO3)2+2 +2 NO3- + U+4 = U(NO3)2+2 + -llnl_gamma 4.5 + log_k 2.261 + -delta_H 0 # Not possible to calculate enthalpy of reaction U(NO3)2+2 # Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 U++++ = U(OH)4 +4.0000 H+ - -llnl_gamma 3.0 - log_k -4.57 - -delta_H 78.7553 kJ/mol # Calculated enthalpy of reaction U(OH)4 + +4 H2O + U+4 = U(OH)4 + 4 H+ + -llnl_gamma 3 + log_k -4.57 + -delta_H 78.7553 kJ/mol # Calculated enthalpy of reaction U(OH)4 # Enthalpy of formation: -1655.8 kJ/mol - -analytic 2.6685e+002 9.8204e-002 -9.4428e+003 -1.0871e+002 -1.6045e+002 + -analytic 2.6685e+2 9.8204e-2 -9.4428e+3 -1.0871e+2 -1.6045e+2 # -Range: 0-200 -2.0000 Thiocyanate- + 1.0000 U++++ = U(Thiocyanate)2++ - -llnl_gamma 4.5 - log_k +4.2600 - -delta_H 0 # Not possible to calculate enthalpy of reaction U(Thiocyanate)2+2 +2 Thiocyanate- + U+4 = U(Thiocyanate)2+2 + -llnl_gamma 4.5 + log_k 4.26 + -delta_H 0 # Not possible to calculate enthalpy of reaction U(Thiocyanate)2+2 # Enthalpy of formation: -456.4 kJ/mol - -analytic 6.2193e+000 2.7673e-002 2.4326e+003 -7.4158e+000 3.7957e+001 + -analytic 6.2193e+0 2.7673e-2 2.4326e+3 -7.4158e+0 3.7957e+1 # -Range: 0-300 -2.0000 SO4-- + 1.0000 U++++ = U(SO4)2 - -llnl_gamma 3.0 - log_k +10.3507 - -delta_H 33.2232 kJ/mol # Calculated enthalpy of reaction U(SO4)2 +2 SO4-2 + U+4 = U(SO4)2 + -llnl_gamma 3 + log_k 10.3507 + -delta_H 33.2232 kJ/mol # Calculated enthalpy of reaction U(SO4)2 # Enthalpy of formation: -2377.18 kJ/mol - -analytic 4.9476e+002 1.7832e-001 -1.1901e+004 -2.0111e+002 -2.0227e+002 + -analytic 4.9476e+2 1.7832e-1 -1.1901e+4 -2.0111e+2 -2.0227e+2 # -Range: 0-200 -1.0000 U++++ + 1.0000 Br- = UBr+++ - -llnl_gamma 5.0 - log_k +1.4240 - -delta_H 0 # Not possible to calculate enthalpy of reaction UBr+3 +U+4 + Br- = UBr+3 + -llnl_gamma 5 + log_k 1.424 + -delta_H 0 # Not possible to calculate enthalpy of reaction UBr+3 # Enthalpy of formation: -0 kcal/mol - -1.0000 U++++ + 1.0000 Cl- = UCl+++ - -llnl_gamma 5.0 - log_k +1.7073 - -delta_H -18.9993 kJ/mol # Calculated enthalpy of reaction UCl+3 + +U+4 + Cl- = UCl+3 + -llnl_gamma 5 + log_k 1.7073 + -delta_H -18.9993 kJ/mol # Calculated enthalpy of reaction UCl+3 # Enthalpy of formation: -777.279 kJ/mol - -analytic 9.4418e+001 4.1718e-002 -7.0675e+002 -4.1532e+001 -1.1056e+001 + -analytic 9.4418e+1 4.1718e-2 -7.0675e+2 -4.1532e+1 -1.1056e+1 # -Range: 0-300 -1.0000 U++++ + 1.0000 F- = UF+++ - -llnl_gamma 5.0 - log_k +9.2403 - -delta_H -5.6024 kJ/mol # Calculated enthalpy of reaction UF+3 +U+4 + F- = UF+3 + -llnl_gamma 5 + log_k 9.2403 + -delta_H -5.6024 kJ/mol # Calculated enthalpy of reaction UF+3 # Enthalpy of formation: -932.15 kJ/mol - -analytic 1.1828e+002 3.8097e-002 -2.2531e+003 -4.5594e+001 -3.5193e+001 + -analytic 1.1828e+2 3.8097e-2 -2.2531e+3 -4.5594e+1 -3.5193e+1 # -Range: 0-300 -2.0000 F- + 1.0000 U++++ = UF2++ - -llnl_gamma 4.5 - log_k +16.1505 - -delta_H -3.5048 kJ/mol # Calculated enthalpy of reaction UF2+2 +2 F- + U+4 = UF2+2 + -llnl_gamma 4.5 + log_k 16.1505 + -delta_H -3.5048 kJ/mol # Calculated enthalpy of reaction UF2+2 # Enthalpy of formation: -1265.4 kJ/mol - -analytic 2.3537e+002 7.7064e-002 -4.8455e+003 -9.1296e+001 -7.5679e+001 + -analytic 2.3537e+2 7.7064e-2 -4.8455e+3 -9.1296e+1 -7.5679e+1 # -Range: 0-300 -3.0000 F- + 1.0000 U++++ = UF3+ - -llnl_gamma 4.0 - log_k +21.4806 - -delta_H 0.4938 kJ/mol # Calculated enthalpy of reaction UF3+ +3 F- + U+4 = UF3+ + -llnl_gamma 4 + log_k 21.4806 + -delta_H 0.4938 kJ/mol # Calculated enthalpy of reaction UF3+ # Enthalpy of formation: -1596.75 kJ/mol - -analytic 3.5097e+002 1.1714e-001 -7.4569e+003 -1.3714e+002 -1.1646e+002 + -analytic 3.5097e+2 1.1714e-1 -7.4569e+3 -1.3714e+2 -1.1646e+2 # -Range: 0-300 -4.0000 F- + 1.0000 U++++ = UF4 - -llnl_gamma 3.0 - log_k +25.4408 - -delta_H -4.2146 kJ/mol # Calculated enthalpy of reaction UF4 +4 F- + U+4 = UF4 + -llnl_gamma 3 + log_k 25.4408 + -delta_H -4.2146 kJ/mol # Calculated enthalpy of reaction UF4 # Enthalpy of formation: -1936.81 kJ/mol - -analytic 7.8549e+002 2.7922e-001 -1.6213e+004 -3.1881e+002 -2.7559e+002 + -analytic 7.8549e+2 2.7922e-1 -1.6213e+4 -3.1881e+2 -2.7559e+2 # -Range: 0-200 -5.0000 F- + 1.0000 U++++ = UF5- - -llnl_gamma 4.0 - log_k +26.8110 - -delta_H 0 # Not possible to calculate enthalpy of reaction UF5- +5 F- + U+4 = UF5- + -llnl_gamma 4 + log_k 26.811 + -delta_H 0 # Not possible to calculate enthalpy of reaction UF5- # Enthalpy of formation: -0 kcal/mol - -6.0000 F- + 1.0000 U++++ = UF6-- - -llnl_gamma 4.0 - log_k +28.8412 - -delta_H 0 # Not possible to calculate enthalpy of reaction UF6-2 + +6 F- + U+4 = UF6-2 + -llnl_gamma 4 + log_k 28.8412 + -delta_H 0 # Not possible to calculate enthalpy of reaction UF6-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 U++++ + 1.0000 I- = UI+++ - -llnl_gamma 5.0 - log_k +1.2151 - -delta_H 0 # Not possible to calculate enthalpy of reaction UI+3 + +U+4 + I- = UI+3 + -llnl_gamma 5 + log_k 1.2151 + -delta_H 0 # Not possible to calculate enthalpy of reaction UI+3 # Enthalpy of formation: -0 kcal/mol - -1.0000 U++++ + 1.0000 NO3- = UNO3+++ - -llnl_gamma 5.0 - log_k +1.4506 - -delta_H 0 # Not possible to calculate enthalpy of reaction UNO3+3 + +U+4 + NO3- = UNO3+3 + -llnl_gamma 5 + log_k 1.4506 + -delta_H 0 # Not possible to calculate enthalpy of reaction UNO3+3 # Enthalpy of formation: -0 kcal/mol - -2.0000 HCO3- + 1.0000 UO2++ = UO2(CO3)2-- +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.7467 - -delta_H 47.9065 kJ/mol # Calculated enthalpy of reaction UO2(CO3)2-2 + +2 HCO3- + UO2+2 = UO2(CO3)2-2 + 2 H+ + -llnl_gamma 4 + log_k -3.7467 + -delta_H 47.9065 kJ/mol # Calculated enthalpy of reaction UO2(CO3)2-2 # Enthalpy of formation: -2350.96 kJ/mol - -analytic 2.6569e+002 8.1552e-002 -9.0918e+003 -1.0638e+002 -1.4195e+002 + -analytic 2.6569e+2 8.1552e-2 -9.0918e+3 -1.0638e+2 -1.4195e+2 # -Range: 0-300 -3.0000 HCO3- + 1.0000 UO2+ = UO2(CO3)3-5 +3.0000 H+ - -llnl_gamma 4.0 - log_k -23.6241 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(CO3)3-5 +3 HCO3- + UO2+ = UO2(CO3)3-5 + 3 H+ + -llnl_gamma 4 + log_k -23.6241 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(CO3)3-5 # Enthalpy of formation: -0 kcal/mol - -3.0000 HCO3- + 1.0000 UO2++ = UO2(CO3)3---- +3.0000 H+ - -llnl_gamma 4.0 - log_k -9.4302 - -delta_H 4.9107 kJ/mol # Calculated enthalpy of reaction UO2(CO3)3-4 + +3 HCO3- + UO2+2 = UO2(CO3)3-4 + 3 H+ + -llnl_gamma 4 + log_k -9.4302 + -delta_H 4.9107 kJ/mol # Calculated enthalpy of reaction UO2(CO3)3-4 # Enthalpy of formation: -3083.89 kJ/mol - -analytic 3.7918e+002 1.1789e-001 -1.0233e+004 -1.5738e+002 -1.5978e+002 + -analytic 3.7918e+2 1.1789e-1 -1.0233e+4 -1.5738e+2 -1.5978e+2 # -Range: 0-300 -3.0000 H+ + 2.0000 HPO4-- + 1.0000 UO2++ = UO2(H2PO4)(H3PO4)+ - -llnl_gamma 4.0 - log_k +22.7537 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)(H3PO4)+ +3 H+ + 2 HPO4-2 + UO2+2 = UO2(H2PO4)(H3PO4)+ + -llnl_gamma 4 + log_k 22.7537 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)(H3PO4)+ # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 2.0000 H+ + 1.0000 UO2++ = UO2(H2PO4)2 - -llnl_gamma 3.0 - log_k +21.7437 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)2 + +2 HPO4-2 + 2 H+ + UO2+2 = UO2(H2PO4)2 + -llnl_gamma 3 + log_k 21.7437 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)2 # Enthalpy of formation: -0 kcal/mol - -2.0000 IO3- + 1.0000 UO2++ = UO2(IO3)2 - -llnl_gamma 3.0 - log_k +2.9969 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(IO3)2 + +2 IO3- + UO2+2 = UO2(IO3)2 + -llnl_gamma 3 + log_k 2.9969 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(IO3)2 # Enthalpy of formation: -0 kcal/mol - -2.0000 N3- + 1.0000 UO2++ = UO2(N3)2 - -llnl_gamma 3.0 - log_k +4.3301 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)2 + +2 N3- + UO2+2 = UO2(N3)2 + -llnl_gamma 3 + log_k 4.3301 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)2 # Enthalpy of formation: -0 kcal/mol - -3.0000 N3- + 1.0000 UO2++ = UO2(N3)3- - -llnl_gamma 4.0 - log_k +5.7401 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)3- + +3 N3- + UO2+2 = UO2(N3)3- + -llnl_gamma 4 + log_k 5.7401 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)3- # Enthalpy of formation: -0 kcal/mol - -4.0000 N3- + 1.0000 UO2++ = UO2(N3)4-- - -llnl_gamma 4.0 - log_k +4.9200 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)4-2 + +4 N3- + UO2+2 = UO2(N3)4-2 + -llnl_gamma 4 + log_k 4.92 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)4-2 # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 UO2++ = UO2(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -10.3146 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)2 + +2 H2O + UO2+2 = UO2(OH)2 + 2 H+ + -llnl_gamma 3 + log_k -10.3146 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)2 # Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 UO2++ = UO2(OH)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -19.2218 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)3- + +3 H2O + UO2+2 = UO2(OH)3- + 3 H+ + -llnl_gamma 4 + log_k -19.2218 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)3- # Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 UO2++ = UO2(OH)4-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -33.0291 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)4-2 + +4 H2O + UO2+2 = UO2(OH)4-2 + 4 H+ + -llnl_gamma 4 + log_k -33.0291 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)4-2 # Enthalpy of formation: -0 kcal/mol - -2.0000 Thiocyanate- + 1.0000 UO2++ = UO2(Thiocyanate)2 - -llnl_gamma 3.0 - log_k +1.2401 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)2 + +2 Thiocyanate- + UO2+2 = UO2(Thiocyanate)2 + -llnl_gamma 3 + log_k 1.2401 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)2 # Enthalpy of formation: -857.3 kJ/mol - -analytic 9.4216e+001 3.2840e-002 -2.4849e+003 -3.8162e+001 -4.2231e+001 + -analytic 9.4216e+1 3.284e-2 -2.4849e+3 -3.8162e+1 -4.2231e+1 # -Range: 0-200 -3.0000 Thiocyanate- + 1.0000 UO2++ = UO2(Thiocyanate)3- - -llnl_gamma 4.0 - log_k +2.1001 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)3- +3 Thiocyanate- + UO2+2 = UO2(Thiocyanate)3- + -llnl_gamma 4 + log_k 2.1001 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)3- # Enthalpy of formation: -783.8 kJ/mol - -analytic 1.6622e+001 2.2714e-002 4.9707e+002 -9.2785e+000 7.7512e+000 + -analytic 1.6622e+1 2.2714e-2 4.9707e+2 -9.2785e+0 7.7512e+0 # -Range: 0-300 -2.0000 SO3-- + 1.0000 UO2++ = UO2(SO3)2-- - -llnl_gamma 4.0 - log_k +7.9101 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(SO3)2-2 +2 SO3-2 + UO2+2 = UO2(SO3)2-2 + -llnl_gamma 4 + log_k 7.9101 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(SO3)2-2 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 UO2++ = UO2(SO4)2-- - -llnl_gamma 4.0 - log_k +3.9806 - -delta_H 35.6242 kJ/mol # Calculated enthalpy of reaction UO2(SO4)2-2 + +2 SO4-2 + UO2+2 = UO2(SO4)2-2 + -llnl_gamma 4 + log_k 3.9806 + -delta_H 35.6242 kJ/mol # Calculated enthalpy of reaction UO2(SO4)2-2 # Enthalpy of formation: -2802.58 kJ/mol - -analytic 3.9907e+002 1.3536e-001 -1.0813e+004 -1.6130e+002 -1.6884e+002 + -analytic 3.9907e+2 1.3536e-1 -1.0813e+4 -1.613e+2 -1.6884e+2 # -Range: 0-300 -1.0000 UO2++ + 1.0000 Br- = UO2Br+ - -llnl_gamma 4.0 - log_k +0.1840 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2Br+ +UO2+2 + Br- = UO2Br+ + -llnl_gamma 4 + log_k 0.184 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2Br+ # Enthalpy of formation: -0 kcal/mol - -1.0000 UO2++ + 1.0000 BrO3- = UO2BrO3+ - -llnl_gamma 4.0 - log_k +0.5510 - -delta_H 0.46952 kJ/mol # Calculated enthalpy of reaction UO2BrO3+ + +UO2+2 + BrO3- = UO2BrO3+ + -llnl_gamma 4 + log_k 0.551 + -delta_H 0.46952 kJ/mol # Calculated enthalpy of reaction UO2BrO3+ # Enthalpy of formation: -1085.6 kJ/mol - -analytic 8.2618e+001 2.6921e-002 -2.0144e+003 -3.3673e+001 -3.1457e+001 + -analytic 8.2618e+1 2.6921e-2 -2.0144e+3 -3.3673e+1 -3.1457e+1 # -Range: 0-300 -1.0000 UO2++ + 1.0000 HCO3- = UO2CO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -0.6634 - -delta_H 19.7032 kJ/mol # Calculated enthalpy of reaction UO2CO3 +UO2+2 + HCO3- = UO2CO3 + H+ + -llnl_gamma 3 + log_k -0.6634 + -delta_H 19.7032 kJ/mol # Calculated enthalpy of reaction UO2CO3 # Enthalpy of formation: -1689.23 kJ/mol - -analytic 7.3898e+001 2.8127e-002 -2.4347e+003 -3.0217e+001 -4.1371e+001 + -analytic 7.3898e+1 2.8127e-2 -2.4347e+3 -3.0217e+1 -4.1371e+1 # -Range: 0-200 -1.0000 UO2++ + 1.0000 Cl- = UO2Cl+ - -llnl_gamma 4.0 - log_k +0.1572 - -delta_H 8.00167 kJ/mol # Calculated enthalpy of reaction UO2Cl+ +UO2+2 + Cl- = UO2Cl+ + -llnl_gamma 4 + log_k 0.1572 + -delta_H 8.00167 kJ/mol # Calculated enthalpy of reaction UO2Cl+ # Enthalpy of formation: -1178.08 kJ/mol - -analytic 9.8139e+001 3.8869e-002 -2.3178e+003 -4.1133e+001 -3.6196e+001 + -analytic 9.8139e+1 3.8869e-2 -2.3178e+3 -4.1133e+1 -3.6196e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 UO2++ = UO2Cl2 - -llnl_gamma 3.0 - log_k -1.1253 - -delta_H 15.0013 kJ/mol # Calculated enthalpy of reaction UO2Cl2 +2 Cl- + UO2+2 = UO2Cl2 + -llnl_gamma 3 + log_k -1.1253 + -delta_H 15.0013 kJ/mol # Calculated enthalpy of reaction UO2Cl2 # Enthalpy of formation: -1338.16 kJ/mol - -analytic 3.4087e+001 1.3840e-002 -1.3664e+003 -1.4043e+001 -2.3216e+001 + -analytic 3.4087e+1 1.384e-2 -1.3664e+3 -1.4043e+1 -2.3216e+1 # -Range: 0-200 -1.0000 UO2++ + 1.0000 ClO3- = UO2ClO3+ - -llnl_gamma 4.0 - log_k +0.4919 - -delta_H -3.9266 kJ/mol # Calculated enthalpy of reaction UO2ClO3+ +UO2+2 + ClO3- = UO2ClO3+ + -llnl_gamma 4 + log_k 0.4919 + -delta_H -3.9266 kJ/mol # Calculated enthalpy of reaction UO2ClO3+ # Enthalpy of formation: -1126.9 kJ/mol - -analytic 9.6263e+001 2.8926e-002 -2.3068e+003 -3.9057e+001 -3.6025e+001 + -analytic 9.6263e+1 2.8926e-2 -2.3068e+3 -3.9057e+1 -3.6025e+1 # -Range: 0-300 -1.0000 UO2++ + 1.0000 F- = UO2F+ - -llnl_gamma 4.0 - log_k +5.0502 - -delta_H 1.6976 kJ/mol # Calculated enthalpy of reaction UO2F+ +UO2+2 + F- = UO2F+ + -llnl_gamma 4 + log_k 5.0502 + -delta_H 1.6976 kJ/mol # Calculated enthalpy of reaction UO2F+ # Enthalpy of formation: -1352.65 kJ/mol - -analytic 1.1476e+002 4.0682e-002 -2.4467e+003 -4.5914e+001 -3.8212e+001 + -analytic 1.1476e+2 4.0682e-2 -2.4467e+3 -4.5914e+1 -3.8212e+1 # -Range: 0-300 -2.0000 F- + 1.0000 UO2++ = UO2F2 - -llnl_gamma 3.0 - log_k +8.5403 - -delta_H 2.0962 kJ/mol # Calculated enthalpy of reaction UO2F2 +2 F- + UO2+2 = UO2F2 + -llnl_gamma 3 + log_k 8.5403 + -delta_H 2.0962 kJ/mol # Calculated enthalpy of reaction UO2F2 # Enthalpy of formation: -1687.6 kJ/mol - -analytic 2.7673e+002 9.9190e-002 -5.8371e+003 -1.1242e+002 -9.9219e+001 + -analytic 2.7673e+2 9.919e-2 -5.8371e+3 -1.1242e+2 -9.9219e+1 # -Range: 0-200 -3.0000 F- + 1.0000 UO2++ = UO2F3- - -llnl_gamma 4.0 - log_k +10.7806 - -delta_H 2.3428 kJ/mol # Calculated enthalpy of reaction UO2F3- +3 F- + UO2+2 = UO2F3- + -llnl_gamma 4 + log_k 10.7806 + -delta_H 2.3428 kJ/mol # Calculated enthalpy of reaction UO2F3- # Enthalpy of formation: -2022.7 kJ/mol - -analytic 3.3383e+002 9.2160e-002 -8.7975e+003 -1.2972e+002 -1.3738e+002 + -analytic 3.3383e+2 9.216e-2 -8.7975e+3 -1.2972e+2 -1.3738e+2 # -Range: 0-300 -4.0000 F- + 1.0000 UO2++ = UO2F4-- - -llnl_gamma 4.0 - log_k +11.5407 - -delta_H 0.2814 kJ/mol # Calculated enthalpy of reaction UO2F4-2 +4 F- + UO2+2 = UO2F4-2 + -llnl_gamma 4 + log_k 11.5407 + -delta_H 0.2814 kJ/mol # Calculated enthalpy of reaction UO2F4-2 # Enthalpy of formation: -2360.11 kJ/mol - -analytic 4.4324e+002 1.3808e-001 -1.0705e+004 -1.7657e+002 -1.6718e+002 + -analytic 4.4324e+2 1.3808e-1 -1.0705e+4 -1.7657e+2 -1.6718e+2 # -Range: 0-300 -1.0000 UO2++ + 1.0000 HPO4-- + 1.0000 H+ = UO2H2PO4+ - -llnl_gamma 4.0 - log_k +11.6719 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2H2PO4+ +UO2+2 + HPO4-2 + H+ = UO2H2PO4+ + -llnl_gamma 4 + log_k 11.6719 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2H2PO4+ # Enthalpy of formation: -0 kcal/mol - -2.0000 H+ + 1.0000 UO2++ + 1.0000 HPO4-- = UO2H3PO4++ - -llnl_gamma 4.5 - log_k +11.3119 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2H3PO4+2 + +2 H+ + UO2+2 + HPO4-2 = UO2H3PO4+2 + -llnl_gamma 4.5 + log_k 11.3119 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2H3PO4+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 UO2++ + 1.0000 HPO4-- = UO2HPO4 - -llnl_gamma 3.0 - log_k +8.4398 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4 + +UO2+2 + HPO4-2 = UO2HPO4 + -llnl_gamma 3 + log_k 8.4398 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 UO2++ + 1.0000 IO3- = UO2IO3+ - -llnl_gamma 4.0 - log_k +1.7036 - -delta_H 11.4336 kJ/mol # Calculated enthalpy of reaction UO2IO3+ + +UO2+2 + IO3- = UO2IO3+ + -llnl_gamma 4 + log_k 1.7036 + -delta_H 11.4336 kJ/mol # Calculated enthalpy of reaction UO2IO3+ # Enthalpy of formation: -1228.9 kJ/mol - -analytic 1.0428e+002 2.9620e-002 -3.2441e+003 -4.0618e+001 -5.0651e+001 + -analytic 1.0428e+2 2.962e-2 -3.2441e+3 -4.0618e+1 -5.0651e+1 # -Range: 0-300 -1.0000 UO2++ + 1.0000 N3- = UO2N3+ - -llnl_gamma 4.0 - log_k +2.5799 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2N3+ +UO2+2 + N3- = UO2N3+ + -llnl_gamma 4 + log_k 2.5799 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2N3+ # Enthalpy of formation: -0 kcal/mol - -1.0000 UO2++ + 1.0000 NO3- = UO2NO3+ - -llnl_gamma 4.0 - log_k +0.2805 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2NO3+ + +UO2+2 + NO3- = UO2NO3+ + -llnl_gamma 4 + log_k 0.2805 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2NO3+ # Enthalpy of formation: -0 kcal/mol - -1.0000 UO2++ + 1.0000 H2O = UO2OH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -5.2073 - -delta_H 43.1813 kJ/mol # Calculated enthalpy of reaction UO2OH+ + +UO2+2 + H2O = UO2OH+ + H+ + -llnl_gamma 4 + log_k -5.2073 + -delta_H 43.1813 kJ/mol # Calculated enthalpy of reaction UO2OH+ # Enthalpy of formation: -1261.66 kJ/mol - -analytic 3.4387e+001 6.0811e-003 -3.3068e+003 -1.2252e+001 -5.1609e+001 + -analytic 3.4387e+1 6.0811e-3 -3.3068e+3 -1.2252e+1 -5.1609e+1 # -Range: 0-300 -1.0000 UO2++ + 1.0000 HPO4-- = UO2PO4- +1.0000 H+ - -llnl_gamma 4.0 - log_k +2.0798 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2PO4- +UO2+2 + HPO4-2 = UO2PO4- + H+ + -llnl_gamma 4 + log_k 2.0798 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2PO4- # Enthalpy of formation: -0 kcal/mol - + #2.0000 SO3-- + 2.0000 H+ + 1.0000 UO2++ = UO2S2O3 +1.0000 H2O +1.0000 O2 #S2O3-- + O2 + H2O = 2.0000 H+ + 2.0000 SO3-- log_k 40.2906 -S2O3-- + UO2++ = UO2S2O3 - -llnl_gamma 3.0 +S2O3-2 + UO2+2 = UO2S2O3 + -llnl_gamma 3 # log_k -38.0666 log_k 2.224 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2S2O3 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2S2O3 # Enthalpy of formation: -0 kcal/mol - -1.0000 UO2++ + 1.0000 Thiocyanate- = UO2Thiocyanate+ - -llnl_gamma 4.0 - log_k +1.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2Thiocyanate+ + +UO2+2 + Thiocyanate- = UO2Thiocyanate+ + -llnl_gamma 4 + log_k 1.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2Thiocyanate+ # Enthalpy of formation: -939.38 kJ/mol - -analytic 4.7033e+000 1.2562e-002 4.9095e+002 -3.5097e+000 7.6593e+000 + -analytic 4.7033e+0 1.2562e-2 4.9095e+2 -3.5097e+0 7.6593e+0 # -Range: 0-300 -1.0000 UO2++ + 1.0000 SO3-- = UO2SO3 - -llnl_gamma 3.0 - log_k +6.7532 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2SO3 +UO2+2 + SO3-2 = UO2SO3 + -llnl_gamma 3 + log_k 6.7532 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2SO3 # Enthalpy of formation: -0 kcal/mol - -1.0000 UO2++ + 1.0000 SO4-- = UO2SO4 - -llnl_gamma 3.0 - log_k +3.0703 - -delta_H 19.7626 kJ/mol # Calculated enthalpy of reaction UO2SO4 + +UO2+2 + SO4-2 = UO2SO4 + -llnl_gamma 3 + log_k 3.0703 + -delta_H 19.7626 kJ/mol # Calculated enthalpy of reaction UO2SO4 # Enthalpy of formation: -1908.84 kJ/mol - -analytic 1.9514e+002 7.0951e-002 -4.9949e+003 -7.9394e+001 -8.4888e+001 + -analytic 1.9514e+2 7.0951e-2 -4.9949e+3 -7.9394e+1 -8.4888e+1 # -Range: 0-200 -1.0000 U++++ + 1.0000 H2O = UOH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k -0.5472 - -delta_H 46.9183 kJ/mol # Calculated enthalpy of reaction UOH+3 +U+4 + H2O = UOH+3 + H+ + -llnl_gamma 5 + log_k -0.5472 + -delta_H 46.9183 kJ/mol # Calculated enthalpy of reaction UOH+3 # Enthalpy of formation: -830.12 kJ/mol - -analytic 4.0793e+001 1.3563e-003 -3.8441e+003 -1.1659e+001 -5.9996e+001 + -analytic 4.0793e+1 1.3563e-3 -3.8441e+3 -1.1659e+1 -5.9996e+1 # -Range: 0-300 -1.0000 U++++ + 1.0000 Thiocyanate- = UThiocyanate+++ - -llnl_gamma 5.0 - log_k +2.9700 - -delta_H 0 # Not possible to calculate enthalpy of reaction UThiocyanate+3 +U+4 + Thiocyanate- = UThiocyanate+3 + -llnl_gamma 5 + log_k 2.97 + -delta_H 0 # Not possible to calculate enthalpy of reaction UThiocyanate+3 # Enthalpy of formation: -541.8 kJ/mol - -analytic 4.0286e-001 1.5909e-002 2.3026e+003 -3.9973e+000 3.5929e+001 + -analytic 4.0286e-1 1.5909e-2 2.3026e+3 -3.9973e+0 3.5929e+1 # -Range: 0-300 -1.0000 U++++ + 1.0000 SO4-- = USO4++ - -llnl_gamma 4.5 - log_k +6.5003 - -delta_H 8.2616 kJ/mol # Calculated enthalpy of reaction USO4+2 +U+4 + SO4-2 = USO4+2 + -llnl_gamma 4.5 + log_k 6.5003 + -delta_H 8.2616 kJ/mol # Calculated enthalpy of reaction USO4+2 # Enthalpy of formation: -1492.54 kJ/mol - -analytic 1.9418e+002 7.5458e-002 -4.0646e+003 -7.9416e+001 -6.3482e+001 + -analytic 1.9418e+2 7.5458e-2 -4.0646e+3 -7.9416e+1 -6.3482e+1 # -Range: 0-300 -2.0000 H2O + 1.0000 V+++ = V(OH)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -5.9193 - -delta_H 0 # Not possible to calculate enthalpy of reaction V(OH)2+ +2 H2O + V+3 = V(OH)2+ + 2 H+ + -llnl_gamma 4 + log_k -5.9193 + -delta_H 0 # Not possible to calculate enthalpy of reaction V(OH)2+ # Enthalpy of formation: -0 kcal/mol - -2.0000 V+++ + 2.0000 H2O = V2(OH)2++++ +2.0000 H+ - -llnl_gamma 5.5 - log_k -3.8 - -delta_H 0 # Not possible to calculate enthalpy of reaction V2(OH)2+4 + +2 V+3 + 2 H2O = V2(OH)2+4 + 2 H+ + -llnl_gamma 5.5 + log_k -3.8 + -delta_H 0 # Not possible to calculate enthalpy of reaction V2(OH)2+4 # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 VO2+ = VO(OH)3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -3.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO(OH)3 + +2 H2O + VO2+ = VO(OH)3 + H+ + -llnl_gamma 3 + log_k -3.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO(OH)3 # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 VO2+ = VO2(HPO4)2--- - -llnl_gamma 4.0 - log_k +8.6000 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2(HPO4)2-3 + +2 HPO4-2 + VO2+ = VO2(HPO4)2-3 + -llnl_gamma 4 + log_k 8.6 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2(HPO4)2-3 # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 VO2+ = VO2(OH)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2(OH)2- + +2 H2O + VO2+ = VO2(OH)2- + 2 H+ + -llnl_gamma 4 + log_k -7.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2(OH)2- # Enthalpy of formation: -0 kcal/mol - -1.0000 VO2+ + 1.0000 F- = VO2F - -llnl_gamma 3.0 - log_k +3.3500 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2F + +VO2+ + F- = VO2F + -llnl_gamma 3 + log_k 3.35 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2F # Enthalpy of formation: -0 kcal/mol - -2.0000 F- + 1.0000 VO2+ = VO2F2- - -llnl_gamma 4.0 - log_k +5.8100 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2F2- + +2 F- + VO2+ = VO2F2- + -llnl_gamma 4 + log_k 5.81 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2F2- # Enthalpy of formation: -0 kcal/mol - -1.0000 VO2+ + 1.0000 HPO4-- + 1.0000 H+ = VO2H2PO4 - -llnl_gamma 3.0 - log_k +1.6800 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2H2PO4 + +VO2+ + HPO4-2 + H+ = VO2H2PO4 + -llnl_gamma 3 + log_k 1.68 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2H2PO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 VO2+ + 1.0000 HPO4-- = VO2HPO4- - -llnl_gamma 4.0 - log_k +5.8300 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2HPO4- + +VO2+ + HPO4-2 = VO2HPO4- + -llnl_gamma 4 + log_k 5.83 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2HPO4- # Enthalpy of formation: -0 kcal/mol - -1.0000 VO2+ + 1.0000 SO4-- = VO2SO4- - -llnl_gamma 4.0 - log_k +1.5800 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2SO4- + +VO2+ + SO4-2 = VO2SO4- + -llnl_gamma 4 + log_k 1.58 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2SO4- # Enthalpy of formation: -0 kcal/mol - -1.0000 VO4--- + 1.0000 H+ = VO3OH-- - -llnl_gamma 4.0 - log_k +14.2600 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO3OH-2 + +VO4-3 + H+ = VO3OH-2 + -llnl_gamma 4 + log_k 14.26 + -delta_H 0 # Not possible to calculate enthalpy of reaction VO3OH-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 VO++ + 1.0000 F- = VOF+ - -llnl_gamma 4.0 - log_k +4.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction VOF+ + +VO+2 + F- = VOF+ + -llnl_gamma 4 + log_k 4 + -delta_H 0 # Not possible to calculate enthalpy of reaction VOF+ # Enthalpy of formation: -0 kcal/mol - -2.0000 F- + 1.0000 VO++ = VOF2 - -llnl_gamma 3.0 - log_k +6.7800 - -delta_H 0 # Not possible to calculate enthalpy of reaction VOF2 + +2 F- + VO+2 = VOF2 + -llnl_gamma 3 + log_k 6.78 + -delta_H 0 # Not possible to calculate enthalpy of reaction VOF2 # Enthalpy of formation: -0 kcal/mol - -1.0000 V+++ + 1.0000 H2O = VOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.26 - -delta_H 0 # Not possible to calculate enthalpy of reaction VOH+2 + +V+3 + H2O = VOH+2 + H+ + -llnl_gamma 4.5 + log_k -2.26 + -delta_H 0 # Not possible to calculate enthalpy of reaction VOH+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 VO++ + 1.0000 H2O = VOOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -5.67 - -delta_H 0 # Not possible to calculate enthalpy of reaction VOOH+ + +VO+2 + H2O = VOOH+ + H+ + -llnl_gamma 4 + log_k -5.67 + -delta_H 0 # Not possible to calculate enthalpy of reaction VOOH+ # Enthalpy of formation: -0 kcal/mol - -1.0000 VO++ + 1.0000 SO4-- = VOSO4 - -llnl_gamma 3.0 - log_k +2.4800 - -delta_H 0 # Not possible to calculate enthalpy of reaction VOSO4 + +VO+2 + SO4-2 = VOSO4 + -llnl_gamma 3 + log_k 2.48 + -delta_H 0 # Not possible to calculate enthalpy of reaction VOSO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 V+++ + 1.0000 SO4-- = VSO4+ - -llnl_gamma 4.0 - log_k +3.3300 - -delta_H 0 # Not possible to calculate enthalpy of reaction VSO4+ + +V+3 + SO4-2 = VSO4+ + -llnl_gamma 4 + log_k 3.33 + -delta_H 0 # Not possible to calculate enthalpy of reaction VSO4+ # Enthalpy of formation: -0 kcal/mol - -2.0000 HAcetate + 1.0000 Y+++ = Y(Acetate)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -4.9844 - -delta_H -34.8109 kJ/mol # Calculated enthalpy of reaction Y(Acetate)2+ + +2 HAcetate + Y+3 = Y(Acetate)2+ + 2 H+ + -llnl_gamma 4 + log_k -4.9844 + -delta_H -34.8109 kJ/mol # Calculated enthalpy of reaction Y(Acetate)2+ # Enthalpy of formation: -411.42 kcal/mol - -analytic -3.3011e+001 6.1979e-004 -7.7468e+002 9.6380e+000 5.8814e+005 + -analytic -3.3011e+1 6.1979e-4 -7.7468e+2 9.638e+0 5.8814e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Y+++ = Y(Acetate)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.3783 - -delta_H -58.4505 kJ/mol # Calculated enthalpy of reaction Y(Acetate)3 +3 HAcetate + Y+3 = Y(Acetate)3 + 3 H+ + -llnl_gamma 3 + log_k -8.3783 + -delta_H -58.4505 kJ/mol # Calculated enthalpy of reaction Y(Acetate)3 # Enthalpy of formation: -533.17 kcal/mol - -analytic -3.0086e+001 4.0213e-003 -1.1444e+003 6.1794e+000 8.0827e+005 + -analytic -3.0086e+1 4.0213e-3 -1.1444e+3 6.1794e+0 8.0827e+5 # -Range: 0-300 -2.0000 HCO3- + 1.0000 Y+++ = Y(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.3576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(CO3)2- +2 HCO3- + Y+3 = Y(CO3)2- + 2 H+ + -llnl_gamma 4 + log_k -7.3576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(CO3)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Y+++ = Y(HPO4)2- - -llnl_gamma 4.0 - log_k +9.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(HPO4)2- + +2 HPO4-2 + Y+3 = Y(HPO4)2- + -llnl_gamma 4 + log_k 9.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(HPO4)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 H2O + 1.0000 Y+++ = Y(OH)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -16.3902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)2+ + +2 H2O + Y+3 = Y(OH)2+ + 2 H+ + -llnl_gamma 4 + log_k -16.3902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)2+ # Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Y+++ = Y(OH)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -25.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)3 + +3 H2O + Y+3 = Y(OH)3 + 3 H+ + -llnl_gamma 3 + log_k -25.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)3 # Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 Y+++ = Y(OH)4- +4.0000 H+ - -llnl_gamma 4.0 - log_k -36.4803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)4- + +4 H2O + Y+3 = Y(OH)4- + 4 H+ + -llnl_gamma 4 + log_k -36.4803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)4- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Y+++ = Y(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -3.2437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(PO4)2-3 + +2 HPO4-2 + Y+3 = Y(PO4)2-3 + 2 H+ + -llnl_gamma 4 + log_k -3.2437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(PO4)2-3 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Y+++ = Y(SO4)2- - -llnl_gamma 4.0 - log_k +4.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(SO4)2- + +2 SO4-2 + Y+3 = Y(SO4)2- + -llnl_gamma 4 + log_k 4.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(SO4)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 Y+++ + 2.0000 H2O = Y2(OH)2++++ +2.0000 H+ - -llnl_gamma 5.5 - log_k -14.1902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y2(OH)2+4 + +2 Y+3 + 2 H2O = Y2(OH)2+4 + 2 H+ + -llnl_gamma 5.5 + log_k -14.1902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Y2(OH)2+4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 HAcetate = YAcetate++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.1184 - -delta_H -17.2799 kJ/mol # Calculated enthalpy of reaction YAcetate+2 + +Y+3 + HAcetate = YAcetate+2 + H+ + -llnl_gamma 4.5 + log_k -2.1184 + -delta_H -17.2799 kJ/mol # Calculated enthalpy of reaction YAcetate+2 # Enthalpy of formation: -291.13 kcal/mol - -analytic -1.2080e+001 1.2015e-003 -8.4186e+002 3.4522e+000 3.4647e+005 + -analytic -1.208e+1 1.2015e-3 -8.4186e+2 3.4522e+0 3.4647e+5 # -Range: 0-300 -1.0000 Y+++ + 1.0000 HCO3- = YCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.2788 - -delta_H 0 # Not possible to calculate enthalpy of reaction YCO3+ +Y+3 + HCO3- = YCO3+ + H+ + -llnl_gamma 4 + log_k -2.2788 + -delta_H 0 # Not possible to calculate enthalpy of reaction YCO3+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 Cl- = YCl++ - -llnl_gamma 4.5 - log_k +0.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YCl+2 + +Y+3 + Cl- = YCl+2 + -llnl_gamma 4.5 + log_k 0.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction YCl+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 F- = YF++ - -llnl_gamma 4.5 - log_k +4.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YF+2 + +Y+3 + F- = YF+2 + -llnl_gamma 4.5 + log_k 4.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction YF+2 # Enthalpy of formation: -0 kcal/mol - -2.0000 F- + 1.0000 Y+++ = YF2+ - -llnl_gamma 4.0 - log_k +7.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YF2+ + +2 F- + Y+3 = YF2+ + -llnl_gamma 4 + log_k 7.8 + -delta_H 0 # Not possible to calculate enthalpy of reaction YF2+ # Enthalpy of formation: -0 kcal/mol - -3.0000 F- + 1.0000 Y+++ = YF3 - -llnl_gamma 3.0 - log_k +11.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YF3 + +3 F- + Y+3 = YF3 + -llnl_gamma 3 + log_k 11.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction YF3 # Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 HPO4-- + 1.0000 H+ = YH2PO4++ - -llnl_gamma 4.5 - log_k +9.6054 - -delta_H 0 # Not possible to calculate enthalpy of reaction YH2PO4+2 + +Y+3 + HPO4-2 + H+ = YH2PO4+2 + -llnl_gamma 4.5 + log_k 9.6054 + -delta_H 0 # Not possible to calculate enthalpy of reaction YH2PO4+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 HCO3- = YHCO3++ - -llnl_gamma 4.5 - log_k +2.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YHCO3+2 + +Y+3 + HCO3- = YHCO3+2 + -llnl_gamma 4.5 + log_k 2.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction YHCO3+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 HPO4-- = YHPO4+ - -llnl_gamma 4.0 - log_k +5.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YHPO4+ + +Y+3 + HPO4-2 = YHPO4+ + -llnl_gamma 4 + log_k 5.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction YHPO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 NO3- = YNO3++ - -llnl_gamma 4.5 - log_k +0.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YNO3+2 + +Y+3 + NO3- = YNO3+2 + -llnl_gamma 4.5 + log_k 0.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction YNO3+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 H2O = YOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.6951 - -delta_H 0 # Not possible to calculate enthalpy of reaction YOH+2 + +Y+3 + H2O = YOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.6951 + -delta_H 0 # Not possible to calculate enthalpy of reaction YOH+2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 HPO4-- = YPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k +0.2782 - -delta_H 0 # Not possible to calculate enthalpy of reaction YPO4 + +Y+3 + HPO4-2 = YPO4 + H+ + -llnl_gamma 3 + log_k 0.2782 + -delta_H 0 # Not possible to calculate enthalpy of reaction YPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Y+++ + 1.0000 SO4-- = YSO4+ - -llnl_gamma 4.0 - log_k +3.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YSO4+ + +Y+3 + SO4-2 = YSO4+ + -llnl_gamma 4 + log_k 3.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction YSO4+ # Enthalpy of formation: -0 kcal/mol - -2.0000 HAcetate + 1.0000 Yb+++ = Yb(Acetate)2+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -5.131 - -delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Yb(Acetate)2+ + +2 HAcetate + Yb+3 = Yb(Acetate)2+ + 2 H+ + -llnl_gamma 4 + log_k -5.131 + -delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Yb(Acetate)2+ # Enthalpy of formation: -399.75 kcal/mol - -analytic -3.4286e+001 9.4069e-004 -6.5120e+002 1.0071e+001 5.4773e+005 + -analytic -3.4286e+1 9.4069e-4 -6.512e+2 1.0071e+1 5.4773e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Yb+++ = Yb(Acetate)3 +3.0000 H+ - -llnl_gamma 3.0 - log_k -8.5688 - -delta_H -51.4214 kJ/mol # Calculated enthalpy of reaction Yb(Acetate)3 +3 HAcetate + Yb+3 = Yb(Acetate)3 + 3 H+ + -llnl_gamma 3 + log_k -8.5688 + -delta_H -51.4214 kJ/mol # Calculated enthalpy of reaction Yb(Acetate)3 # Enthalpy of formation: -520.89 kcal/mol - -analytic -6.2211e+001 -6.1589e-004 5.9577e+002 1.7954e+001 6.6116e+005 + -analytic -6.2211e+1 -6.1589e-4 5.9577e+2 1.7954e+1 6.6116e+5 # -Range: 0-300 -2.0000 HCO3- + 1.0000 Yb+++ = Yb(CO3)2- +2.0000 H+ - -llnl_gamma 4.0 - log_k -7.0576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(CO3)2- +2 HCO3- + Yb+3 = Yb(CO3)2- + 2 H+ + -llnl_gamma 4 + log_k -7.0576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(CO3)2- # Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Yb+++ = Yb(HPO4)2- - -llnl_gamma 4.0 - log_k +10.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(HPO4)2- + +2 HPO4-2 + Yb+3 = Yb(HPO4)2- + -llnl_gamma 4 + log_k 10.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(HPO4)2- # Enthalpy of formation: -0 kcal/mol - + # Redundant with YbO2- #4.0000 H2O + 1.0000 Yb+++ = Yb(OH)4- +4.0000 H+ -# -llnl_gamma 4.0 +# -llnl_gamma 4.0 # log_k -32.6803 # -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)4- ## Enthalpy of formation: -0 kcal/mol - -2.0000 HPO4-- + 1.0000 Yb+++ = Yb(PO4)2--- +2.0000 H+ - -llnl_gamma 4.0 - log_k -2.7437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(PO4)2-3 + +2 HPO4-2 + Yb+3 = Yb(PO4)2-3 + 2 H+ + -llnl_gamma 4 + log_k -2.7437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(PO4)2-3 # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Yb+++ = Yb(SO4)2- - -llnl_gamma 4.0 - log_k +5.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(SO4)2- + +2 SO4-2 + Yb+3 = Yb(SO4)2- + -llnl_gamma 4 + log_k 5.1 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(SO4)2- # Enthalpy of formation: -0 kcal/mol - -1.0000 Yb+++ + 1.0000 HAcetate = YbAcetate++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -2.199 - -delta_H -15.2298 kJ/mol # Calculated enthalpy of reaction YbAcetate+2 + +Yb+3 + HAcetate = YbAcetate+2 + H+ + -llnl_gamma 4.5 + log_k -2.199 + -delta_H -15.2298 kJ/mol # Calculated enthalpy of reaction YbAcetate+2 # Enthalpy of formation: -280.04 kcal/mol - -analytic -8.5003e+000 2.2459e-003 -9.6434e+002 2.0630e+000 3.3550e+005 + -analytic -8.5003e+0 2.2459e-3 -9.6434e+2 2.063e+0 3.355e+5 # -Range: 0-300 -1.0000 Yb+++ + 1.0000 HCO3- = YbCO3+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -2.0392 - -delta_H 82.8348 kJ/mol # Calculated enthalpy of reaction YbCO3+ +Yb+3 + HCO3- = YbCO3+ + H+ + -llnl_gamma 4 + log_k -2.0392 + -delta_H 82.8348 kJ/mol # Calculated enthalpy of reaction YbCO3+ # Enthalpy of formation: -305.4 kcal/mol - -analytic 2.3533e+002 5.4436e-002 -6.7871e+003 -9.3280e+001 -1.0598e+002 + -analytic 2.3533e+2 5.4436e-2 -6.7871e+3 -9.328e+1 -1.0598e+2 # -Range: 0-300 -1.0000 Yb+++ + 1.0000 Cl- = YbCl++ - -llnl_gamma 4.5 - log_k +0.1620 - -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction YbCl+2 +Yb+3 + Cl- = YbCl+2 + -llnl_gamma 4.5 + log_k 0.162 + -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction YbCl+2 # Enthalpy of formation: -196.9 kcal/mol - -analytic 8.0452e+001 3.8343e-002 -1.8176e+003 -3.4594e+001 -2.8386e+001 + -analytic 8.0452e+1 3.8343e-2 -1.8176e+3 -3.4594e+1 -2.8386e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Yb+++ = YbCl2+ - -llnl_gamma 4.0 - log_k -0.2624 - -delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction YbCl2+ +2 Cl- + Yb+3 = YbCl2+ + -llnl_gamma 4 + log_k -0.2624 + -delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction YbCl2+ # Enthalpy of formation: -236 kcal/mol - -analytic 2.1708e+002 8.0550e-002 -5.4744e+003 -9.0101e+001 -8.5487e+001 + -analytic 2.1708e+2 8.055e-2 -5.4744e+3 -9.0101e+1 -8.5487e+1 # -Range: 0-300 -3.0000 Cl- + 1.0000 Yb+++ = YbCl3 - -llnl_gamma 3.0 - log_k -0.7601 - -delta_H 8.36382 kJ/mol # Calculated enthalpy of reaction YbCl3 +3 Cl- + Yb+3 = YbCl3 + -llnl_gamma 3 + log_k -0.7601 + -delta_H 8.36382 kJ/mol # Calculated enthalpy of reaction YbCl3 # Enthalpy of formation: -278.1 kcal/mol - -analytic 4.0887e+002 1.2992e-001 -1.0578e+004 -1.6684e+002 -1.6518e+002 + -analytic 4.0887e+2 1.2992e-1 -1.0578e+4 -1.6684e+2 -1.6518e+2 # -Range: 0-300 -4.0000 Cl- + 1.0000 Yb+++ = YbCl4- - -llnl_gamma 4.0 - log_k -1.1845 - -delta_H -15.7653 kJ/mol # Calculated enthalpy of reaction YbCl4- +4 Cl- + Yb+3 = YbCl4- + -llnl_gamma 4 + log_k -1.1845 + -delta_H -15.7653 kJ/mol # Calculated enthalpy of reaction YbCl4- # Enthalpy of formation: -323.8 kcal/mol - -analytic 4.7560e+002 1.3032e-001 -1.2452e+004 -1.9149e+002 -1.9444e+002 + -analytic 4.756e+2 1.3032e-1 -1.2452e+4 -1.9149e+2 -1.9444e+2 # -Range: 0-300 -1.0000 Yb+++ + 1.0000 F- = YbF++ - -llnl_gamma 4.5 - log_k +4.8085 - -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction YbF+2 +Yb+3 + F- = YbF+2 + -llnl_gamma 4.5 + log_k 4.8085 + -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction YbF+2 # Enthalpy of formation: -234.9 kcal/mol - -analytic 1.0291e+002 4.2493e-002 -2.7637e+003 -4.1008e+001 -4.3156e+001 + -analytic 1.0291e+2 4.2493e-2 -2.7637e+3 -4.1008e+1 -4.3156e+1 # -Range: 0-300 -2.0000 F- + 1.0000 Yb+++ = YbF2+ - -llnl_gamma 4.0 - log_k +8.3709 - -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction YbF2+ +2 F- + Yb+3 = YbF2+ + -llnl_gamma 4 + log_k 8.3709 + -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction YbF2+ # Enthalpy of formation: -317.7 kcal/mol - -analytic 2.4281e+002 8.5385e-002 -5.6900e+003 -9.7299e+001 -8.8859e+001 + -analytic 2.4281e+2 8.5385e-2 -5.69e+3 -9.7299e+1 -8.8859e+1 # -Range: 0-300 -3.0000 F- + 1.0000 Yb+++ = YbF3 - -llnl_gamma 3.0 - log_k +11.0537 - -delta_H -13.1796 kJ/mol # Calculated enthalpy of reaction YbF3 +3 F- + Yb+3 = YbF3 + -llnl_gamma 3 + log_k 11.0537 + -delta_H -13.1796 kJ/mol # Calculated enthalpy of reaction YbF3 # Enthalpy of formation: -403.9 kcal/mol - -analytic 4.5227e+002 1.3659e-001 -1.0595e+004 -1.8038e+002 -1.6546e+002 + -analytic 4.5227e+2 1.3659e-1 -1.0595e+4 -1.8038e+2 -1.6546e+2 # -Range: 0-300 -4.0000 F- + 1.0000 Yb+++ = YbF4- - -llnl_gamma 4.0 - log_k +13.2234 - -delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction YbF4- +4 F- + Yb+3 = YbF4- + -llnl_gamma 4 + log_k 13.2234 + -delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction YbF4- # Enthalpy of formation: -495.3 kcal/mol - -analytic 5.0369e+002 1.3726e-001 -1.0671e+004 -2.0026e+002 -1.6666e+002 + -analytic 5.0369e+2 1.3726e-1 -1.0671e+4 -2.0026e+2 -1.6666e+2 # -Range: 0-300 -1.0000 Yb+++ + 1.0000 HPO4-- + 1.0000 H+ = YbH2PO4++ - -llnl_gamma 4.5 - log_k +9.5217 - -delta_H -20.0204 kJ/mol # Calculated enthalpy of reaction YbH2PO4+2 +Yb+3 + HPO4-2 + H+ = YbH2PO4+2 + -llnl_gamma 4.5 + log_k 9.5217 + -delta_H -20.0204 kJ/mol # Calculated enthalpy of reaction YbH2PO4+2 # Enthalpy of formation: -473.9 kcal/mol - -analytic 1.0919e+002 6.3749e-002 3.8909e+002 -4.8469e+001 6.0389e+000 + -analytic 1.0919e+2 6.3749e-2 3.8909e+2 -4.8469e+1 6.0389e+0 # -Range: 0-300 -1.0000 Yb+++ + 1.0000 HCO3- = YbHCO3++ - -llnl_gamma 4.5 - log_k +1.8398 - -delta_H 5.43083 kJ/mol # Calculated enthalpy of reaction YbHCO3+2 +Yb+3 + HCO3- = YbHCO3+2 + -llnl_gamma 4.5 + log_k 1.8398 + -delta_H 5.43083 kJ/mol # Calculated enthalpy of reaction YbHCO3+2 # Enthalpy of formation: -323.9 kcal/mol - -analytic 3.9175e+001 3.1796e-002 6.9728e+001 -1.9002e+001 1.0762e+000 + -analytic 3.9175e+1 3.1796e-2 6.9728e+1 -1.9002e+1 1.0762e+0 # -Range: 0-300 -1.0000 Yb+++ + 1.0000 HPO4-- = YbHPO4+ - -llnl_gamma 4.0 - log_k +6.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YbHPO4+ +Yb+3 + HPO4-2 = YbHPO4+ + -llnl_gamma 4 + log_k 6 + -delta_H 0 # Not possible to calculate enthalpy of reaction YbHPO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Yb+++ + 1.0000 NO3- = YbNO3++ - -llnl_gamma 4.5 - log_k +0.2148 - -delta_H -32.9323 kJ/mol # Calculated enthalpy of reaction YbNO3+2 + +Yb+3 + NO3- = YbNO3+2 + -llnl_gamma 4.5 + log_k 0.2148 + -delta_H -32.9323 kJ/mol # Calculated enthalpy of reaction YbNO3+2 # Enthalpy of formation: -217.6 kcal/mol - -analytic 1.7237e+001 2.5684e-002 2.2806e+003 -1.3055e+001 3.5581e+001 + -analytic 1.7237e+1 2.5684e-2 2.2806e+3 -1.3055e+1 3.5581e+1 # -Range: 0-300 -1.0000 Yb+++ + 1.0000 H2O = YbO+ +2.0000 H+ - -llnl_gamma 4.0 - log_k -15.7506 - -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction YbO+ +Yb+3 + H2O = YbO+ + 2 H+ + -llnl_gamma 4 + log_k -15.7506 + -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction YbO+ # Enthalpy of formation: -203.4 kcal/mol - -analytic 1.7675e+002 2.9078e-002 -1.3106e+004 -6.3534e+001 -2.0456e+002 + -analytic 1.7675e+2 2.9078e-2 -1.3106e+4 -6.3534e+1 -2.0456e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Yb+++ = YbO2- +4.0000 H+ - -llnl_gamma 4.0 - log_k -32.6741 - -delta_H 267.918 kJ/mol # Calculated enthalpy of reaction YbO2- +2 H2O + Yb+3 = YbO2- + 4 H+ + -llnl_gamma 4 + log_k -32.6741 + -delta_H 267.918 kJ/mol # Calculated enthalpy of reaction YbO2- # Enthalpy of formation: -232.9 kcal/mol - -analytic 1.5529e+002 1.0053e-002 -1.8749e+004 -5.1764e+001 -2.9260e+002 + -analytic 1.5529e+2 1.0053e-2 -1.8749e+4 -5.1764e+1 -2.926e+2 # -Range: 0-300 -2.0000 H2O + 1.0000 Yb+++ = YbO2H +3.0000 H+ - -llnl_gamma 3.0 - log_k -23.878 - -delta_H 211.016 kJ/mol # Calculated enthalpy of reaction YbO2H +2 H2O + Yb+3 = YbO2H + 3 H+ + -llnl_gamma 3 + log_k -23.878 + -delta_H 211.016 kJ/mol # Calculated enthalpy of reaction YbO2H # Enthalpy of formation: -246.5 kcal/mol - -analytic 3.2148e+002 4.4821e-002 -2.1971e+004 -1.1519e+002 -3.4293e+002 + -analytic 3.2148e+2 4.4821e-2 -2.1971e+4 -1.1519e+2 -3.4293e+2 # -Range: 0-300 -1.0000 Yb+++ + 1.0000 H2O = YbOH++ +1.0000 H+ - -llnl_gamma 4.5 - log_k -7.6143 - -delta_H 74.9647 kJ/mol # Calculated enthalpy of reaction YbOH+2 +Yb+3 + H2O = YbOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.6143 + -delta_H 74.9647 kJ/mol # Calculated enthalpy of reaction YbOH+2 # Enthalpy of formation: -210.7 kcal/mol - -analytic 5.8142e+001 1.1402e-002 -5.6488e+003 -2.0289e+001 -8.8160e+001 + -analytic 5.8142e+1 1.1402e-2 -5.6488e+3 -2.0289e+1 -8.816e+1 # -Range: 0-300 -1.0000 Yb+++ + 1.0000 HPO4-- = YbPO4 +1.0000 H+ - -llnl_gamma 3.0 - log_k +0.5782 - -delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4 +Yb+3 + HPO4-2 = YbPO4 + H+ + -llnl_gamma 3 + log_k 0.5782 + -delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Yb+++ + 1.0000 SO4-- = YbSO4+ - -llnl_gamma 4.0 - log_k +3.5697 - -delta_H 1424.65 kJ/mol # Calculated enthalpy of reaction YbSO4+ + +Yb+3 + SO4-2 = YbSO4+ + -llnl_gamma 4 + log_k 3.5697 + -delta_H 1424.65 kJ/mol # Calculated enthalpy of reaction YbSO4+ # Enthalpy of formation: -37.2 kcal/mol - -analytic 3.0675e+002 8.6527e-002 -9.0298e+003 -1.2069e+002 -1.4099e+002 + -analytic 3.0675e+2 8.6527e-2 -9.0298e+3 -1.2069e+2 -1.4099e+2 # -Range: 0-300 -2.0000 HAcetate + 1.0000 Zn++ = Zn(Acetate)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -6.062 - -delta_H -11.0458 kJ/mol # Calculated enthalpy of reaction Zn(Acetate)2 +2 HAcetate + Zn+2 = Zn(Acetate)2 + 2 H+ + -llnl_gamma 3 + log_k -6.062 + -delta_H -11.0458 kJ/mol # Calculated enthalpy of reaction Zn(Acetate)2 # Enthalpy of formation: -271.5 kcal/mol - -analytic -2.2038e+001 2.6133e-003 -2.7652e+003 6.8501e+000 6.7086e+005 + -analytic -2.2038e+1 2.6133e-3 -2.7652e+3 6.8501e+0 6.7086e+5 # -Range: 0-300 -3.0000 HAcetate + 1.0000 Zn++ = Zn(Acetate)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -10.0715 - -delta_H 25.355 kJ/mol # Calculated enthalpy of reaction Zn(Acetate)3- +3 HAcetate + Zn+2 = Zn(Acetate)3- + 3 H+ + -llnl_gamma 4 + log_k -10.0715 + -delta_H 25.355 kJ/mol # Calculated enthalpy of reaction Zn(Acetate)3- # Enthalpy of formation: -378.9 kcal/mol - -analytic 3.5104e+001 -6.1568e-003 -1.3379e+004 -8.7697e+000 2.0670e+006 + -analytic 3.5104e+1 -6.1568e-3 -1.3379e+4 -8.7697e+0 2.067e+6 # -Range: 0-300 -4.0000 Cyanide- + 1.0000 Zn++ = Zn(Cyanide)4-- - -llnl_gamma 4.0 - log_k +16.7040 - -delta_H -107.305 kJ/mol # Calculated enthalpy of reaction Zn(Cyanide)4-2 +4 Cyanide- + Zn+2 = Zn(Cyanide)4-2 + -llnl_gamma 4 + log_k 16.704 + -delta_H -107.305 kJ/mol # Calculated enthalpy of reaction Zn(Cyanide)4-2 # Enthalpy of formation: 341.806 kJ/mol - -analytic 3.6586e+002 1.2655e-001 -2.9546e+003 -1.5232e+002 -4.6213e+001 + -analytic 3.6586e+2 1.2655e-1 -2.9546e+3 -1.5232e+2 -4.6213e+1 # -Range: 0-300 -2.0000 N3- + 1.0000 Zn++ = Zn(N3)2 - -llnl_gamma 3.0 - log_k +1.1954 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(N3)2 +2 N3- + Zn+2 = Zn(N3)2 + -llnl_gamma 3 + log_k 1.1954 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(N3)2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 NH3 = Zn(NH3)++ - -llnl_gamma 4.5 - log_k +2.0527 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)+2 + +Zn+2 + NH3 = Zn(NH3)+2 + -llnl_gamma 4.5 + log_k 2.0527 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)+2 # Enthalpy of formation: -0 kcal/mol - -2.0000 NH3 + 1.0000 Zn++ = Zn(NH3)2++ - -llnl_gamma 4.5 - log_k +4.2590 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)2+2 + +2 NH3 + Zn+2 = Zn(NH3)2+2 + -llnl_gamma 4.5 + log_k 4.259 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)2+2 # Enthalpy of formation: -0 kcal/mol - -3.0000 NH3 + 1.0000 Zn++ = Zn(NH3)3++ - -llnl_gamma 4.5 - log_k +6.4653 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)3+2 + +3 NH3 + Zn+2 = Zn(NH3)3+2 + -llnl_gamma 4.5 + log_k 6.4653 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)3+2 # Enthalpy of formation: -0 kcal/mol - -4.0000 NH3 + 1.0000 Zn++ = Zn(NH3)4++ - -llnl_gamma 4.5 - log_k +8.3738 - -delta_H -54.9027 kJ/mol # Calculated enthalpy of reaction Zn(NH3)4+2 + +4 NH3 + Zn+2 = Zn(NH3)4+2 + -llnl_gamma 4.5 + log_k 8.3738 + -delta_H -54.9027 kJ/mol # Calculated enthalpy of reaction Zn(NH3)4+2 # Enthalpy of formation: -533.636 kJ/mol - -analytic 1.5851e+002 -6.3376e-003 -4.6783e+003 -5.3560e+001 -7.3047e+001 + -analytic 1.5851e+2 -6.3376e-3 -4.6783e+3 -5.356e+1 -7.3047e+1 # -Range: 0-300 -2.0000 H2O + 1.0000 Zn++ = Zn(OH)2 +2.0000 H+ - -llnl_gamma 3.0 - log_k -17.3282 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2 +2 H2O + Zn+2 = Zn(OH)2 + 2 H+ + -llnl_gamma 3 + log_k -17.3282 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2 # Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Zn++ = Zn(OH)3- +3.0000 H+ - -llnl_gamma 4.0 - log_k -28.8369 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)3- + +3 H2O + Zn+2 = Zn(OH)3- + 3 H+ + -llnl_gamma 4 + log_k -28.8369 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)3- # Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 Zn++ = Zn(OH)4-- +4.0000 H+ - -llnl_gamma 4.0 - log_k -41.6052 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)4-2 + +4 H2O + Zn+2 = Zn(OH)4-2 + 4 H+ + -llnl_gamma 4 + log_k -41.6052 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)4-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 H2O + 1.0000 Cl- = Zn(OH)Cl +1.0000 H+ - -llnl_gamma 3.0 - log_k -7.5417 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)Cl + +Zn+2 + H2O + Cl- = Zn(OH)Cl + H+ + -llnl_gamma 3 + log_k -7.5417 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)Cl # Enthalpy of formation: -0 kcal/mol - -2.0000 Thiocyanate- + 1.0000 Zn++ = Zn(Thiocyanate)2 - -llnl_gamma 3.0 - log_k +0.8800 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)2 + +2 Thiocyanate- + Zn+2 = Zn(Thiocyanate)2 + -llnl_gamma 3 + log_k 0.88 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)2 # Enthalpy of formation: -0 kcal/mol - -4.0000 Thiocyanate- + 1.0000 Zn++ = Zn(Thiocyanate)4-- - -llnl_gamma 4.0 - log_k +1.2479 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)4-2 + +4 Thiocyanate- + Zn+2 = Zn(Thiocyanate)4-2 + -llnl_gamma 4 + log_k 1.2479 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)4-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 Br- = ZnBr+ - -llnl_gamma 4.0 - log_k -0.6365 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr+ + +Zn+2 + Br- = ZnBr+ + -llnl_gamma 4 + log_k -0.6365 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr+ # Enthalpy of formation: -0 kcal/mol - -2.0000 Br- + 1.0000 Zn++ = ZnBr2 - -llnl_gamma 3.0 - log_k -1.0492 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr2 + +2 Br- + Zn+2 = ZnBr2 + -llnl_gamma 3 + log_k -1.0492 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr2 # Enthalpy of formation: -0 kcal/mol - -3.0000 Br- + 1.0000 Zn++ = ZnBr3- - -llnl_gamma 4.0 - log_k -1.8474 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr3- + +3 Br- + Zn+2 = ZnBr3- + -llnl_gamma 4 + log_k -1.8474 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr3- # Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 HAcetate = ZnAcetate+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -3.1519 - -delta_H -9.87424 kJ/mol # Calculated enthalpy of reaction ZnAcetate+ + +Zn+2 + HAcetate = ZnAcetate+ + H+ + -llnl_gamma 4 + log_k -3.1519 + -delta_H -9.87424 kJ/mol # Calculated enthalpy of reaction ZnAcetate+ # Enthalpy of formation: -155.12 kcal/mol - -analytic -7.9367e+000 2.8564e-003 -1.4514e+003 2.5010e+000 2.3343e+005 + -analytic -7.9367e+0 2.8564e-3 -1.4514e+3 2.501e+0 2.3343e+5 # -Range: 0-300 -1.0000 Zn++ + 1.0000 HCO3- = ZnCO3 +1.0000 H+ - -llnl_gamma 3.0 - log_k -6.4288 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3 +Zn+2 + HCO3- = ZnCO3 + H+ + -llnl_gamma 3 + log_k -6.4288 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3 # Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 Cl- = ZnCl+ - -llnl_gamma 4.0 - log_k +0.1986 - -delta_H 43.317 kJ/mol # Calculated enthalpy of reaction ZnCl+ + +Zn+2 + Cl- = ZnCl+ + -llnl_gamma 4 + log_k 0.1986 + -delta_H 43.317 kJ/mol # Calculated enthalpy of reaction ZnCl+ # Enthalpy of formation: -66.24 kcal/mol - -analytic 1.1235e+002 4.4461e-002 -4.1662e+003 -4.5023e+001 -6.5042e+001 + -analytic 1.1235e+2 4.4461e-2 -4.1662e+3 -4.5023e+1 -6.5042e+1 # -Range: 0-300 -2.0000 Cl- + 1.0000 Zn++ = ZnCl2 - -llnl_gamma 3.0 - log_k +0.2507 - -delta_H 31.1541 kJ/mol # Calculated enthalpy of reaction ZnCl2 +2 Cl- + Zn+2 = ZnCl2 + -llnl_gamma 3 + log_k 0.2507 + -delta_H 31.1541 kJ/mol # Calculated enthalpy of reaction ZnCl2 # Enthalpy of formation: -109.08 kcal/mol - -analytic 1.7824e+002 7.5733e-002 -4.6251e+003 -7.4770e+001 -7.2224e+001 + -analytic 1.7824e+2 7.5733e-2 -4.6251e+3 -7.477e+1 -7.2224e+1 # -Range: 0-300 -3.0000 Cl- + 1.0000 Zn++ = ZnCl3- - -llnl_gamma 4.0 - log_k -0.0198 - -delta_H 22.5894 kJ/mol # Calculated enthalpy of reaction ZnCl3- +3 Cl- + Zn+2 = ZnCl3- + -llnl_gamma 4 + log_k -0.0198 + -delta_H 22.5894 kJ/mol # Calculated enthalpy of reaction ZnCl3- # Enthalpy of formation: -151.06 kcal/mol - -analytic 1.3889e+002 7.4712e-002 -2.1527e+003 -6.2200e+001 -3.3633e+001 + -analytic 1.3889e+2 7.4712e-2 -2.1527e+3 -6.22e+1 -3.3633e+1 # -Range: 0-300 -4.0000 Cl- + 1.0000 Zn++ = ZnCl4-- - -llnl_gamma 4.0 - log_k +0.8605 - -delta_H 4.98733 kJ/mol # Calculated enthalpy of reaction ZnCl4-2 +4 Cl- + Zn+2 = ZnCl4-2 + -llnl_gamma 4 + log_k 0.8605 + -delta_H 4.98733 kJ/mol # Calculated enthalpy of reaction ZnCl4-2 # Enthalpy of formation: -195.2 kcal/mol - -analytic 8.4294e+001 7.0021e-002 3.9150e+002 -4.2664e+001 6.0834e+000 + -analytic 8.4294e+1 7.0021e-2 3.915e+2 -4.2664e+1 6.0834e+0 # -Range: 0-300 -1.0000 Zn++ + 1.0000 ClO4- = ZnClO4+ - -llnl_gamma 4.0 - log_k +1.2768 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnClO4+ +Zn+2 + ClO4- = ZnClO4+ + -llnl_gamma 4 + log_k 1.2768 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnClO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 F- = ZnF+ - -llnl_gamma 4.0 - log_k +1.1500 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnF+ + +Zn+2 + F- = ZnF+ + -llnl_gamma 4 + log_k 1.15 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnF+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 HPO4-- + 1.0000 H+ = ZnH2PO4+ - -llnl_gamma 4.0 - log_k +0.4300 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnH2PO4+ + +Zn+2 + HPO4-2 + H+ = ZnH2PO4+ + -llnl_gamma 4 + log_k 0.43 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnH2PO4+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 HCO3- = ZnHCO3+ - -llnl_gamma 4.0 - log_k +1.4200 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnHCO3+ + +Zn+2 + HCO3- = ZnHCO3+ + -llnl_gamma 4 + log_k 1.42 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnHCO3+ # Enthalpy of formation: -0 kcal/mol - -analytic 5.1115e+002 1.2911e-001 -1.5292e+004 -2.0083e+002 -2.2721e+002 + -analytic 5.1115e+2 1.2911e-1 -1.5292e+4 -2.0083e+2 -2.2721e+2 # -Range: 25-300 -1.0000 Zn++ + 1.0000 HPO4-- = ZnHPO4 - -llnl_gamma 3.0 - log_k +3.2600 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnHPO4 +Zn+2 + HPO4-2 = ZnHPO4 + -llnl_gamma 3 + log_k 3.26 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnHPO4 # Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 I- = ZnI+ - -llnl_gamma 4.0 - log_k -3.0134 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI+ + +Zn+2 + I- = ZnI+ + -llnl_gamma 4 + log_k -3.0134 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI+ # Enthalpy of formation: -0 kcal/mol - -2.0000 I- + 1.0000 Zn++ = ZnI2 - -llnl_gamma 3.0 - log_k -1.8437 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI2 + +2 I- + Zn+2 = ZnI2 + -llnl_gamma 3 + log_k -1.8437 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI2 # Enthalpy of formation: -0 kcal/mol - -3.0000 I- + 1.0000 Zn++ = ZnI3- - -llnl_gamma 4.0 - log_k -2.0054 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI3- + +3 I- + Zn+2 = ZnI3- + -llnl_gamma 4 + log_k -2.0054 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI3- # Enthalpy of formation: -0 kcal/mol - -4.0000 I- + 1.0000 Zn++ = ZnI4-- - -llnl_gamma 4.0 - log_k -2.6052 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI4-2 + +4 I- + Zn+2 = ZnI4-2 + -llnl_gamma 4 + log_k -2.6052 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI4-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 N3- = ZnN3+ - -llnl_gamma 4.0 - log_k +0.4420 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnN3+ + +Zn+2 + N3- = ZnN3+ + -llnl_gamma 4 + log_k 0.442 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnN3+ # Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 H2O = ZnOH+ +1.0000 H+ - -llnl_gamma 4.0 - log_k -8.96 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnOH+ + +Zn+2 + H2O = ZnOH+ + H+ + -llnl_gamma 4 + log_k -8.96 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnOH+ # Enthalpy of formation: -0 kcal/mol - -analytic -7.8600e-001 -2.9499e-004 -2.8673e+003 6.1892e-001 -4.2576e+001 + -analytic -7.86e-1 -2.9499e-4 -2.8673e+3 6.1892e-1 -4.2576e+1 # -Range: 25-300 -1.0000 Zn++ + 1.0000 HPO4-- = ZnPO4- +1.0000 H+ - -llnl_gamma 4.0 - log_k -4.3018 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnPO4- +Zn+2 + HPO4-2 = ZnPO4- + H+ + -llnl_gamma 4 + log_k -4.3018 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnPO4- # Enthalpy of formation: -0 kcal/mol - -1.0000 Zn++ + 1.0000 SO4-- = ZnSO4 - -llnl_gamma 3.0 - log_k +2.3062 - -delta_H 15.277 kJ/mol # Calculated enthalpy of reaction ZnSO4 + +Zn+2 + SO4-2 = ZnSO4 + -llnl_gamma 3 + log_k 2.3062 + -delta_H 15.277 kJ/mol # Calculated enthalpy of reaction ZnSO4 # Enthalpy of formation: -1047.71 kJ/mol - -analytic 1.3640e+002 5.1256e-002 -3.4422e+003 -5.5695e+001 -5.8501e+001 + -analytic 1.364e+2 5.1256e-2 -3.4422e+3 -5.5695e+1 -5.8501e+1 # -Range: 0-200 -1.0000 Zn++ + 1.0000 SeO4-- = ZnSeO4 - -llnl_gamma 3.0 - log_k +2.1900 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnSeO4 +Zn+2 + SeO4-2 = ZnSeO4 + -llnl_gamma 3 + log_k 2.19 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnSeO4 # Enthalpy of formation: -0 kcal/mol - -3.0000 H2O + 1.0000 Zr++++ = Zr(OH)3+ +3.0000 H+ - -llnl_gamma 4.0 - log_k -0.6693 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)3+ + +3 H2O + Zr+4 = Zr(OH)3+ + 3 H+ + -llnl_gamma 4 + log_k -0.6693 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)3+ # Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 1.0000 Zr++++ = Zr(OH)4 +4.0000 H+ - -llnl_gamma 3.0 - log_k -1.4666 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)4 + +4 H2O + Zr+4 = Zr(OH)4 + 4 H+ + -llnl_gamma 3 + log_k -1.4666 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)4 # Enthalpy of formation: -0 kcal/mol - -5.0000 H2O + 1.0000 Zr++++ = Zr(OH)5- +5.0000 H+ - -llnl_gamma 4.0 - log_k -15.9754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)5- + +5 H2O + Zr+4 = Zr(OH)5- + 5 H+ + -llnl_gamma 4 + log_k -15.9754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)5- # Enthalpy of formation: -0 kcal/mol - -2.0000 SO4-- + 1.0000 Zr++++ = Zr(SO4)2 - -llnl_gamma 3.0 - log_k +6.2965 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)2 + +2 SO4-2 + Zr+4 = Zr(SO4)2 + -llnl_gamma 3 + log_k 6.2965 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)2 # Enthalpy of formation: -0 kcal/mol - -3.0000 SO4-- + 1.0000 Zr++++ = Zr(SO4)3-- - -llnl_gamma 4.0 - log_k +7.3007 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)3-2 + +3 SO4-2 + Zr+4 = Zr(SO4)3-2 + -llnl_gamma 4 + log_k 7.3007 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)3-2 # Enthalpy of formation: -0 kcal/mol - -4.0000 H2O + 3.0000 Zr++++ = Zr3(OH)4+8 +4.0000 H+ - -llnl_gamma 6.0 - log_k -0.5803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr3(OH)4+8 + +4 H2O + 3 Zr+4 = Zr3(OH)4+8 + 4 H+ + -llnl_gamma 6 + log_k -0.5803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr3(OH)4+8 # Enthalpy of formation: -0 kcal/mol - -8.0000 H2O + 4.0000 Zr++++ = Zr4(OH)8+8 +8.0000 H+ - -llnl_gamma 6.0 - log_k -5.9606 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr4(OH)8+8 + +8 H2O + 4 Zr+4 = Zr4(OH)8+8 + 8 H+ + -llnl_gamma 6 + log_k -5.9606 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr4(OH)8+8 # Enthalpy of formation: -0 kcal/mol - -1.0000 Zr++++ + 1.0000 F- = ZrF+++ - -llnl_gamma 5.0 - log_k +8.5835 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF+3 + +Zr+4 + F- = ZrF+3 + -llnl_gamma 5 + log_k 8.5835 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF+3 # Enthalpy of formation: -0 kcal/mol - -2.0000 F- + 1.0000 Zr++++ = ZrF2++ - -llnl_gamma 4.5 - log_k +15.7377 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF2+2 + +2 F- + Zr+4 = ZrF2+2 + -llnl_gamma 4.5 + log_k 15.7377 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF2+2 # Enthalpy of formation: -0 kcal/mol - -3.0000 F- + 1.0000 Zr++++ = ZrF3+ - -llnl_gamma 4.0 - log_k +21.2792 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF3+ + +3 F- + Zr+4 = ZrF3+ + -llnl_gamma 4 + log_k 21.2792 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF3+ # Enthalpy of formation: -0 kcal/mol - -4.0000 F- + 1.0000 Zr++++ = ZrF4 - -llnl_gamma 3.0 - log_k +25.9411 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4 + +4 F- + Zr+4 = ZrF4 + -llnl_gamma 3 + log_k 25.9411 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4 # Enthalpy of formation: -0 kcal/mol - -5.0000 F- + 1.0000 Zr++++ = ZrF5- - -llnl_gamma 4.0 - log_k +30.3098 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF5- + +5 F- + Zr+4 = ZrF5- + -llnl_gamma 4 + log_k 30.3098 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF5- # Enthalpy of formation: -0 kcal/mol - -6.0000 F- + 1.0000 Zr++++ = ZrF6-- - -llnl_gamma 4.0 - log_k +34.0188 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF6-2 + +6 F- + Zr+4 = ZrF6-2 + -llnl_gamma 4 + log_k 34.0188 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF6-2 # Enthalpy of formation: -0 kcal/mol - -1.0000 Zr++++ + 1.0000 H2O = ZrOH+++ +1.0000 H+ - -llnl_gamma 5.0 - log_k +0.0457 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrOH+3 + +Zr+4 + H2O = ZrOH+3 + H+ + -llnl_gamma 5 + log_k 0.0457 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrOH+3 # Enthalpy of formation: -0 kcal/mol - -1.0000 Zr++++ + 1.0000 SO4-- = ZrSO4++ - -llnl_gamma 4.5 - log_k +3.6064 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrSO4+2 + +Zr+4 + SO4-2 = ZrSO4+2 + -llnl_gamma 4.5 + log_k 3.6064 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrSO4+2 # Enthalpy of formation: -0 kcal/mol - -2.0000 H+ + 1.0000 O_phthalate-2 = H2O_phthalate - -llnl_gamma 3.0 - log_k +8.3580 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2O_phthalate + +2 H+ + O_phthalate-2 = H2O_phthalate + -llnl_gamma 3 + log_k 8.358 + -delta_H 0 # Not possible to calculate enthalpy of reaction H2O_phthalate # Enthalpy of formation: -0 kcal/mol - + PHASES # 1122 minerals (UO2)2As2O7 - (UO2)2As2O7 +2.0000 H+ +1.0000 H2O = + 2.0000 H2AsO4- + 2.0000 UO2++ - log_k 7.7066 - -delta_H -145.281 kJ/mol # Calculated enthalpy of reaction (UO2)2As2O7 + (UO2)2As2O7 + 2 H+ + H2O = 2 H2AsO4- + 2 UO2+2 + log_k 7.7066 + -delta_H -145.281 kJ/mol # Calculated enthalpy of reaction (UO2)2As2O7 # Enthalpy of formation: -3426 kJ/mol - -analytic -1.6147e+002 -6.3487e-002 1.0052e+004 6.2384e+001 1.5691e+002 + -analytic -1.6147e+2 -6.3487e-2 1.0052e+4 6.2384e+1 1.5691e+2 # -Range: 0-300 (UO2)2Cl3 - (UO2)2Cl3 = + 1.0000 UO2+ + 1.0000 UO2++ + 3.0000 Cl- - log_k 12.7339 - -delta_H -140.866 kJ/mol # Calculated enthalpy of reaction (UO2)2Cl3 + (UO2)2Cl3 = UO2+ + UO2+2 + 3 Cl- + log_k 12.7339 + -delta_H -140.866 kJ/mol # Calculated enthalpy of reaction (UO2)2Cl3 # Enthalpy of formation: -2404.5 kJ/mol - -analytic -2.3895e+002 -9.2925e-002 1.1722e+004 9.6999e+001 1.8298e+002 + -analytic -2.3895e+2 -9.2925e-2 1.1722e+4 9.6999e+1 1.8298e+2 # -Range: 0-300 (UO2)2P2O7 - (UO2)2P2O7 +1.0000 H2O = + 2.0000 HPO4-- + 2.0000 UO2++ - log_k -14.6827 - -delta_H -103.726 kJ/mol # Calculated enthalpy of reaction (UO2)2P2O7 + (UO2)2P2O7 + H2O = 2 HPO4-2 + 2 UO2+2 + log_k -14.6827 + -delta_H -103.726 kJ/mol # Calculated enthalpy of reaction (UO2)2P2O7 # Enthalpy of formation: -4232.6 kJ/mol - -analytic -3.4581e+002 -1.3987e-001 1.0703e+004 1.3613e+002 1.6712e+002 + -analytic -3.4581e+2 -1.3987e-1 1.0703e+4 1.3613e+2 1.6712e+2 # -Range: 0-300 (UO2)3(AsO4)2 - (UO2)3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 UO2++ - log_k 9.3177 - -delta_H -186.72 kJ/mol # Calculated enthalpy of reaction (UO2)3(AsO4)2 + (UO2)3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 UO2+2 + log_k 9.3177 + -delta_H -186.72 kJ/mol # Calculated enthalpy of reaction (UO2)3(AsO4)2 # Enthalpy of formation: -4689.4 kJ/mol - -analytic -1.9693e+002 -7.3236e-002 1.2936e+004 7.4631e+001 2.0192e+002 + -analytic -1.9693e+2 -7.3236e-2 1.2936e+4 7.4631e+1 2.0192e+2 # -Range: 0-300 (UO2)3(PO4)2 - (UO2)3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 UO2++ - log_k -14.0241 - -delta_H -149.864 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2 + (UO2)3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 UO2+2 + log_k -14.0241 + -delta_H -149.864 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2 # Enthalpy of formation: -5491.3 kJ/mol - -analytic -3.6664e+002 -1.4347e-001 1.3486e+004 1.4148e+002 2.1054e+002 + -analytic -3.6664e+2 -1.4347e-1 1.3486e+4 1.4148e+2 2.1054e+2 # -Range: 0-300 (UO2)3(PO4)2:4H2O - (UO2)3(PO4)2:4H2O +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 UO2++ + 4.0000 H2O - log_k -27.0349 - -delta_H -45.4132 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2:4H2O + (UO2)3(PO4)2:4H2O + 2 H+ = 2 HPO4-2 + 3 UO2+2 + 4 H2O + log_k -27.0349 + -delta_H -45.4132 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2:4H2O # Enthalpy of formation: -6739.1 kJ/mol - -analytic -1.5721e+002 -4.1375e-002 5.2046e+003 5.0531e+001 8.8434e+001 + -analytic -1.5721e+2 -4.1375e-2 5.2046e+3 5.0531e+1 8.8434e+1 # -Range: 0-200 (VO)3(PO4)2 - (VO)3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 VO++ - log_k 48.7864 - -delta_H 0 # Not possible to calculate enthalpy of reaction (VO)3(PO4)2 + (VO)3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 VO+2 + log_k 48.7864 + -delta_H 0 # Not possible to calculate enthalpy of reaction (VO)3(PO4)2 # Enthalpy of formation: 0 kcal/mol Acanthite - Ag2S +1.0000 H+ = + 1.0000 HS- + 2.0000 Ag+ - log_k -36.0346 - -delta_H 226.982 kJ/mol # Calculated enthalpy of reaction Acanthite + Ag2S + H+ = HS- + 2 Ag+ + log_k -36.0346 + -delta_H 226.982 kJ/mol # Calculated enthalpy of reaction Acanthite # Enthalpy of formation: -7.55 kcal/mol - -analytic -1.6067e+002 -4.7139e-002 -7.4522e+003 6.6140e+001 -1.1624e+002 + -analytic -1.6067e+2 -4.7139e-2 -7.4522e+3 6.614e+1 -1.1624e+2 # -Range: 0-300 Afwillite - Ca3Si2O4(OH)6 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 Ca++ + 6.0000 H2O - log_k 60.0452 - -delta_H -316.059 kJ/mol # Calculated enthalpy of reaction Afwillite + Ca3Si2O4(OH)6 + 6 H+ = 2 SiO2 + 3 Ca+2 + 6 H2O + log_k 60.0452 + -delta_H -316.059 kJ/mol # Calculated enthalpy of reaction Afwillite # Enthalpy of formation: -1143.31 kcal/mol - -analytic 1.8353e+001 1.9014e-003 1.8478e+004 -6.6311e+000 -4.0227e+005 + -analytic 1.8353e+1 1.9014e-3 1.8478e+4 -6.6311e+0 -4.0227e+5 # -Range: 0-300 Ag - Ag +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Ag+ - log_k 7.9937 - -delta_H -34.1352 kJ/mol # Calculated enthalpy of reaction Ag + Ag + H+ + 0.25 O2 = 0.5 H2O + Ag+ + log_k 7.9937 + -delta_H -34.1352 kJ/mol # Calculated enthalpy of reaction Ag # Enthalpy of formation: 0 kcal/mol - -analytic -1.4144e+001 -3.8466e-003 2.2642e+003 6.3388e+000 3.5334e+001 + -analytic -1.4144e+1 -3.8466e-3 2.2642e+3 6.3388e+0 3.5334e+1 # -Range: 0-300 Ag3PO4 - Ag3PO4 +1.0000 H+ = + 1.0000 HPO4-- + 3.0000 Ag+ - log_k -5.2282 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ag3PO4 + Ag3PO4 + H+ = HPO4-2 + 3 Ag+ + log_k -5.2282 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ag3PO4 # Enthalpy of formation: 0 kcal/mol Ahlfeldite - NiSeO3:2H2O = + 1.0000 Ni++ + 1.0000 SeO3-- + 2.0000 H2O - log_k -4.4894 - -delta_H -25.7902 kJ/mol # Calculated enthalpy of reaction Ahlfeldite + NiSeO3:2H2O = Ni+2 + SeO3-2 + 2 H2O + log_k -4.4894 + -delta_H -25.7902 kJ/mol # Calculated enthalpy of reaction Ahlfeldite # Enthalpy of formation: -265.07 kcal/mol - -analytic -2.6210e+001 -1.6952e-002 1.0405e+003 9.4054e+000 1.7678e+001 + -analytic -2.621e+1 -1.6952e-2 1.0405e+3 9.4054e+0 1.7678e+1 # -Range: 0-200 Akermanite - Ca2MgSi2O7 +6.0000 H+ = + 1.0000 Mg++ + 2.0000 Ca++ + 2.0000 SiO2 + 3.0000 H2O - log_k 45.3190 - -delta_H -288.575 kJ/mol # Calculated enthalpy of reaction Akermanite + Ca2MgSi2O7 + 6 H+ = Mg+2 + 2 Ca+2 + 2 SiO2 + 3 H2O + log_k 45.319 + -delta_H -288.575 kJ/mol # Calculated enthalpy of reaction Akermanite # Enthalpy of formation: -926.497 kcal/mol - -analytic -4.8295e+001 -8.5613e-003 2.0880e+004 1.3798e+001 -7.1975e+005 + -analytic -4.8295e+1 -8.5613e-3 2.088e+4 1.3798e+1 -7.1975e+5 # -Range: 0-300 Al - Al +3.0000 H+ +0.7500 O2 = + 1.0000 Al+++ + 1.5000 H2O - log_k 149.9292 - -delta_H -958.059 kJ/mol # Calculated enthalpy of reaction Al + Al + 3 H+ + 0.75 O2 = Al+3 + 1.5 H2O + log_k 149.9292 + -delta_H -958.059 kJ/mol # Calculated enthalpy of reaction Al # Enthalpy of formation: 0 kJ/mol - -analytic -1.8752e+002 -4.6187e-002 5.7127e+004 6.6270e+001 -3.8952e+005 + -analytic -1.8752e+2 -4.6187e-2 5.7127e+4 6.627e+1 -3.8952e+5 # -Range: 0-300 Al2(SO4)3 - Al2(SO4)3 = + 2.0000 Al+++ + 3.0000 SO4-- - log_k 19.0535 - -delta_H -364.566 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3 + Al2(SO4)3 = 2 Al+3 + 3 SO4-2 + log_k 19.0535 + -delta_H -364.566 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3 # Enthalpy of formation: -3441.04 kJ/mol - -analytic -6.1001e+002 -2.4268e-001 2.9194e+004 2.4383e+002 4.5573e+002 + -analytic -6.1001e+2 -2.4268e-1 2.9194e+4 2.4383e+2 4.5573e+2 # -Range: 0-300 Al2(SO4)3:6H2O - Al2(SO4)3:6H2O = + 2.0000 Al+++ + 3.0000 SO4-- + 6.0000 H2O - log_k 1.6849 - -delta_H -208.575 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3:6H2O + Al2(SO4)3:6H2O = 2 Al+3 + 3 SO4-2 + 6 H2O + log_k 1.6849 + -delta_H -208.575 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3:6H2O # Enthalpy of formation: -5312.06 kJ/mol - -analytic -7.1642e+002 -2.4552e-001 2.6064e+004 2.8441e+002 4.0691e+002 + -analytic -7.1642e+2 -2.4552e-1 2.6064e+4 2.8441e+2 4.0691e+2 # -Range: 0-300 AlF3 - AlF3 = + 1.0000 Al+++ + 3.0000 F- - log_k -17.2089 - -delta_H -34.0441 kJ/mol # Calculated enthalpy of reaction AlF3 + AlF3 = Al+3 + 3 F- + log_k -17.2089 + -delta_H -34.0441 kJ/mol # Calculated enthalpy of reaction AlF3 # Enthalpy of formation: -1510.4 kJ/mol - -analytic -3.9865e+002 -1.3388e-001 1.0211e+004 1.5642e+002 1.5945e+002 + -analytic -3.9865e+2 -1.3388e-1 1.0211e+4 1.5642e+2 1.5945e+2 # -Range: 0-300 Alabandite - MnS +1.0000 H+ = + 1.0000 HS- + 1.0000 Mn++ - log_k -0.3944 - -delta_H -23.3216 kJ/mol # Calculated enthalpy of reaction Alabandite + MnS + H+ = HS- + Mn+2 + log_k -0.3944 + -delta_H -23.3216 kJ/mol # Calculated enthalpy of reaction Alabandite # Enthalpy of formation: -51 kcal/mol - -analytic -1.5515e+002 -4.8820e-002 4.9049e+003 6.1765e+001 7.6583e+001 + -analytic -1.5515e+2 -4.882e-2 4.9049e+3 6.1765e+1 7.6583e+1 # -Range: 0-300 Alamosite - PbSiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 Pb++ + 1.0000 SiO2 - log_k 5.6733 - -delta_H -16.5164 kJ/mol # Calculated enthalpy of reaction Alamosite + PbSiO3 + 2 H+ = H2O + Pb+2 + SiO2 + log_k 5.6733 + -delta_H -16.5164 kJ/mol # Calculated enthalpy of reaction Alamosite # Enthalpy of formation: -1146.1 kJ/mol - -analytic 2.9941e+002 6.7871e-002 -8.1706e+003 -1.1582e+002 -1.3885e+002 + -analytic 2.9941e+2 6.7871e-2 -8.1706e+3 -1.1582e+2 -1.3885e+2 # -Range: 0-200 Albite - NaAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 3.0000 SiO2 - log_k 2.7645 - -delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite + NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 + log_k 2.7645 + -delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite # Enthalpy of formation: -939.68 kcal/mol - -analytic -1.1694e+001 1.4429e-002 1.3784e+004 -7.2866e+000 -1.6136e+006 + -analytic -1.1694e+1 1.4429e-2 1.3784e+4 -7.2866e+0 -1.6136e+6 # -Range: 0-300 Albite_high - NaAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 3.0000 SiO2 - log_k 4.0832 - -delta_H -62.8562 kJ/mol # Calculated enthalpy of reaction Albite_high + NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 + log_k 4.0832 + -delta_H -62.8562 kJ/mol # Calculated enthalpy of reaction Albite_high # Enthalpy of formation: -937.05 kcal/mol - -analytic -1.8957e+001 1.3726e-002 1.4801e+004 -4.9732e+000 -1.6442e+006 + -analytic -1.8957e+1 1.3726e-2 1.4801e+4 -4.9732e+0 -1.6442e+6 # -Range: 0-300 Albite_low - NaAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 3.0000 SiO2 - log_k 2.7645 - -delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite_low + NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 + log_k 2.7645 + -delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite_low # Enthalpy of formation: -939.68 kcal/mol - -analytic -1.2860e+001 1.4481e-002 1.3913e+004 -6.9417e+000 -1.6256e+006 + -analytic -1.286e+1 1.4481e-2 1.3913e+4 -6.9417e+0 -1.6256e+6 # -Range: 0-300 Alstonite - BaCa(CO3)2 +2.0000 H+ = + 1.0000 Ba++ + 1.0000 Ca++ + 2.0000 HCO3- - log_k 2.5843 - -delta_H 0 # Not possible to calculate enthalpy of reaction Alstonite + BaCa(CO3)2 + 2 H+ = Ba+2 + Ca+2 + 2 HCO3- + log_k 2.5843 + -delta_H 0 # Not possible to calculate enthalpy of reaction Alstonite # Enthalpy of formation: 0 kcal/mol Alum-K - KAl(SO4)2:12H2O = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 SO4-- + 12.0000 H2O - log_k -4.8818 - -delta_H 14.4139 kJ/mol # Calculated enthalpy of reaction Alum-K + KAl(SO4)2:12H2O = Al+3 + K+ + 2 SO4-2 + 12 H2O + log_k -4.8818 + -delta_H 14.4139 kJ/mol # Calculated enthalpy of reaction Alum-K # Enthalpy of formation: -1447 kcal/mol - -analytic -8.8025e+002 -2.5706e-001 2.2399e+004 3.5434e+002 3.4978e+002 + -analytic -8.8025e+2 -2.5706e-1 2.2399e+4 3.5434e+2 3.4978e+2 # -Range: 0-300 Alunite - KAl3(OH)6(SO4)2 +6.0000 H+ = + 1.0000 K+ + 2.0000 SO4-- + 3.0000 Al+++ + 6.0000 H2O - log_k -0.3479 - -delta_H -231.856 kJ/mol # Calculated enthalpy of reaction Alunite + KAl3(OH)6(SO4)2 + 6 H+ = K+ + 2 SO4-2 + 3 Al+3 + 6 H2O + log_k -0.3479 + -delta_H -231.856 kJ/mol # Calculated enthalpy of reaction Alunite # Enthalpy of formation: -1235.6 kcal/mol - -analytic -6.8581e+002 -2.2455e-001 2.6886e+004 2.6758e+002 4.1973e+002 + -analytic -6.8581e+2 -2.2455e-1 2.6886e+4 2.6758e+2 4.1973e+2 # -Range: 0-300 Am - Am +3.0000 H+ +0.7500 O2 = + 1.0000 Am+++ + 1.5000 H2O - log_k 169.3900 - -delta_H -1036.36 kJ/mol # Calculated enthalpy of reaction Am + Am + 3 H+ + 0.75 O2 = Am+3 + 1.5 H2O + log_k 169.39 + -delta_H -1036.36 kJ/mol # Calculated enthalpy of reaction Am # Enthalpy of formation: 0 kJ/mol - -analytic -6.7924e+000 -8.9873e-003 5.3327e+004 0.0000e+000 0.0000e+000 + -analytic -6.7924e+0 -8.9873e-3 5.3327e+4 0e+0 0e+0 # -Range: 0-300 Am(OH)3 - Am(OH)3 +3.0000 H+ = + 1.0000 Am+++ + 3.0000 H2O - log_k 15.2218 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3 + Am(OH)3 + 3 H+ = Am+3 + 3 H2O + log_k 15.2218 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3 # Enthalpy of formation: 0 kcal/mol Am(OH)3(am) - Am(OH)3 +3.0000 H+ = + 1.0000 Am+++ + 3.0000 H2O - log_k 17.0217 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3(am) + Am(OH)3 + 3 H+ = Am+3 + 3 H2O + log_k 17.0217 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3(am) # Enthalpy of formation: 0 kcal/mol Am2(CO3)3 - Am2(CO3)3 +3.0000 H+ = + 2.0000 Am+++ + 3.0000 HCO3- - log_k -2.3699 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am2(CO3)3 + Am2(CO3)3 + 3 H+ = 2 Am+3 + 3 HCO3- + log_k -2.3699 + -delta_H 0 # Not possible to calculate enthalpy of reaction Am2(CO3)3 # Enthalpy of formation: 0 kcal/mol Am2C3 - Am2C3 +4.5000 O2 +3.0000 H+ = + 2.0000 Am+++ + 3.0000 HCO3- - log_k 503.9594 - -delta_H -3097.6 kJ/mol # Calculated enthalpy of reaction Am2C3 + Am2C3 + 4.5 O2 + 3 H+ = 2 Am+3 + 3 HCO3- + log_k 503.9594 + -delta_H -3097.6 kJ/mol # Calculated enthalpy of reaction Am2C3 # Enthalpy of formation: -151 kJ/mol - -analytic 3.3907e+002 -4.2636e-003 1.4463e+005 -1.2891e+002 2.4559e+003 + -analytic 3.3907e+2 -4.2636e-3 1.4463e+5 -1.2891e+2 2.4559e+3 # -Range: 0-200 Am2O3 - Am2O3 +6.0000 H+ = + 2.0000 Am+++ + 3.0000 H2O - log_k 51.7905 - -delta_H -400.515 kJ/mol # Calculated enthalpy of reaction Am2O3 + Am2O3 + 6 H+ = 2 Am+3 + 3 H2O + log_k 51.7905 + -delta_H -400.515 kJ/mol # Calculated enthalpy of reaction Am2O3 # Enthalpy of formation: -1690.4 kJ/mol - -analytic -9.2044e+001 -1.8883e-002 2.3028e+004 2.9192e+001 3.5935e+002 + -analytic -9.2044e+1 -1.8883e-2 2.3028e+4 2.9192e+1 3.5935e+2 # -Range: 0-300 AmBr3 - AmBr3 = + 1.0000 Am+++ + 3.0000 Br- - log_k 21.7826 - -delta_H -171.21 kJ/mol # Calculated enthalpy of reaction AmBr3 + AmBr3 = Am+3 + 3 Br- + log_k 21.7826 + -delta_H -171.21 kJ/mol # Calculated enthalpy of reaction AmBr3 # Enthalpy of formation: -810 kJ/mol - -analytic 1.0121e+001 -3.0622e-002 6.1964e+003 0.0000e+000 0.0000e+000 + -analytic 1.0121e+1 -3.0622e-2 6.1964e+3 0e+0 0e+0 # -Range: 0-200 AmCl3 - AmCl3 = + 1.0000 Am+++ + 3.0000 Cl- - log_k 14.3513 - -delta_H -140.139 kJ/mol # Calculated enthalpy of reaction AmCl3 + AmCl3 = Am+3 + 3 Cl- + log_k 14.3513 + -delta_H -140.139 kJ/mol # Calculated enthalpy of reaction AmCl3 # Enthalpy of formation: -977.8 kJ/mol - -analytic -1.5000e+001 -3.6701e-002 5.2281e+003 9.1942e+000 8.8785e+001 + -analytic -1.5e+1 -3.6701e-2 5.2281e+3 9.1942e+0 8.8785e+1 # -Range: 0-200 AmF3 - AmF3 = + 1.0000 Am+++ + 3.0000 F- - log_k -13.1190 - -delta_H -34.7428 kJ/mol # Calculated enthalpy of reaction AmF3 + AmF3 = Am+3 + 3 F- + log_k -13.119 + -delta_H -34.7428 kJ/mol # Calculated enthalpy of reaction AmF3 # Enthalpy of formation: -1588 kJ/mol - -analytic -4.0514e+001 -3.7312e-002 4.1626e+002 1.4999e+001 7.0827e+000 + -analytic -4.0514e+1 -3.7312e-2 4.1626e+2 1.4999e+1 7.0827e+0 # -Range: 0-200 AmF4 - AmF4 = + 1.0000 Am++++ + 4.0000 F- - log_k -25.1354 - -delta_H -37.3904 kJ/mol # Calculated enthalpy of reaction AmF4 + AmF4 = Am+4 + 4 F- + log_k -25.1354 + -delta_H -37.3904 kJ/mol # Calculated enthalpy of reaction AmF4 # Enthalpy of formation: -1710 kJ/mol - -analytic -4.9592e+001 -4.5210e-002 -9.7251e+001 1.5457e+001 -1.6348e+000 + -analytic -4.9592e+1 -4.521e-2 -9.7251e+1 1.5457e+1 -1.6348e+0 # -Range: 0-200 AmH2 - AmH2 +2.0000 H+ +1.0000 O2 = + 1.0000 Am++ + 2.0000 H2O - log_k 128.4208 - -delta_H -738.376 kJ/mol # Calculated enthalpy of reaction AmH2 + AmH2 + 2 H+ + O2 = Am+2 + 2 H2O + log_k 128.4208 + -delta_H -738.376 kJ/mol # Calculated enthalpy of reaction AmH2 # Enthalpy of formation: -175.8 kJ/mol - -analytic 3.1175e+001 -1.4062e-002 3.6259e+004 -8.1600e+000 5.6578e+002 + -analytic 3.1175e+1 -1.4062e-2 3.6259e+4 -8.16e+0 5.6578e+2 # -Range: 0-300 AmI3 - AmI3 = + 1.0000 Am+++ + 3.0000 I- - log_k 24.7301 - -delta_H -175.407 kJ/mol # Calculated enthalpy of reaction AmI3 + AmI3 = Am+3 + 3 I- + log_k 24.7301 + -delta_H -175.407 kJ/mol # Calculated enthalpy of reaction AmI3 # Enthalpy of formation: -612 kJ/mol - -analytic -1.3886e+001 -3.6651e-002 7.2094e+003 1.0247e+001 1.2243e+002 + -analytic -1.3886e+1 -3.6651e-2 7.2094e+3 1.0247e+1 1.2243e+2 # -Range: 0-200 AmO2 - AmO2 +4.0000 H+ = + 1.0000 Am++++ + 2.0000 H2O - log_k -9.4203 - -delta_H -45.4767 kJ/mol # Calculated enthalpy of reaction AmO2 + AmO2 + 4 H+ = Am+4 + 2 H2O + log_k -9.4203 + -delta_H -45.4767 kJ/mol # Calculated enthalpy of reaction AmO2 # Enthalpy of formation: -932.2 kJ/mol - -analytic -7.4658e+001 -1.1661e-002 4.2059e+003 2.2070e+001 6.5650e+001 + -analytic -7.4658e+1 -1.1661e-2 4.2059e+3 2.207e+1 6.565e+1 # -Range: 0-300 AmOBr - AmOBr +2.0000 H+ = + 1.0000 Am+++ + 1.0000 Br- + 1.0000 H2O - log_k 13.7637 - -delta_H -131.042 kJ/mol # Calculated enthalpy of reaction AmOBr + AmOBr + 2 H+ = Am+3 + Br- + H2O + log_k 13.7637 + -delta_H -131.042 kJ/mol # Calculated enthalpy of reaction AmOBr # Enthalpy of formation: -893 kJ/mol - -analytic -4.4394e+001 -1.7071e-002 7.3438e+003 1.5605e+001 1.2472e+002 + -analytic -4.4394e+1 -1.7071e-2 7.3438e+3 1.5605e+1 1.2472e+2 # -Range: 0-200 AmOCl - AmOCl +2.0000 H+ = + 1.0000 Am+++ + 1.0000 Cl- + 1.0000 H2O - log_k 11.3229 - -delta_H -119.818 kJ/mol # Calculated enthalpy of reaction AmOCl + AmOCl + 2 H+ = Am+3 + Cl- + H2O + log_k 11.3229 + -delta_H -119.818 kJ/mol # Calculated enthalpy of reaction AmOCl # Enthalpy of formation: -949.8 kJ/mol - -analytic -1.2101e+002 -4.1027e-002 8.6801e+003 4.6651e+001 1.3548e+002 + -analytic -1.2101e+2 -4.1027e-2 8.6801e+3 4.6651e+1 1.3548e+2 # -Range: 0-300 AmOHCO3 - AmOHCO3 +2.0000 H+ = + 1.0000 Am+++ + 1.0000 H2O + 1.0000 HCO3- - log_k 3.1519 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmOHCO3 + AmOHCO3 + 2 H+ = Am+3 + H2O + HCO3- + log_k 3.1519 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmOHCO3 # Enthalpy of formation: 0 kcal/mol AmPO4(am) - AmPO4 +1.0000 H+ = + 1.0000 Am+++ + 1.0000 HPO4-- - log_k -12.4682 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmPO4(am) + AmPO4 + H+ = Am+3 + HPO4-2 + log_k -12.4682 + -delta_H 0 # Not possible to calculate enthalpy of reaction AmPO4(am) # Enthalpy of formation: 0 kcal/mol Amesite-14A - Mg4Al4Si2O10(OH)8 +20.0000 H+ = + 2.0000 SiO2 + 4.0000 Al+++ + 4.0000 Mg++ + 14.0000 H2O - log_k 75.4571 - -delta_H -797.098 kJ/mol # Calculated enthalpy of reaction Amesite-14A + Mg4Al4Si2O10(OH)8 + 20 H+ = 2 SiO2 + 4 Al+3 + 4 Mg+2 + 14 H2O + log_k 75.4571 + -delta_H -797.098 kJ/mol # Calculated enthalpy of reaction Amesite-14A # Enthalpy of formation: -2145.67 kcal/mol - -analytic -5.4326e+002 -1.4144e-001 5.4150e+004 1.9361e+002 8.4512e+002 + -analytic -5.4326e+2 -1.4144e-1 5.415e+4 1.9361e+2 8.4512e+2 # -Range: 0-300 Analcime - Na.96Al.96Si2.04O6:H2O +3.8400 H+ = + 0.9600 Al+++ + 0.9600 Na+ + 2.0400 SiO2 + 2.9200 H2O - log_k 6.1396 - -delta_H -75.844 kJ/mol # Calculated enthalpy of reaction Analcime + Na.96Al.96Si2.04O6:H2O + 3.84 H+ = 0.96 Al+3 + 0.96 Na+ + 2.04 SiO2 + 2.92 H2O + log_k 6.1396 + -delta_H -75.844 kJ/mol # Calculated enthalpy of reaction Analcime # Enthalpy of formation: -3296.86 kJ/mol - -analytic -6.8694e+000 6.6052e-003 9.8260e+003 -4.8540e+000 -8.8780e+005 + -analytic -6.8694e+0 6.6052e-3 9.826e+3 -4.854e+0 -8.878e+5 # -Range: 0-300 Analcime-dehy - Na.96Al.96Si2.04O6 +3.8400 H+ = + 0.9600 Al+++ + 0.9600 Na+ + 1.9200 H2O + 2.0400 SiO2 - log_k 12.5023 - -delta_H -116.641 kJ/mol # Calculated enthalpy of reaction Analcime-dehy + Na.96Al.96Si2.04O6 + 3.84 H+ = 0.96 Al+3 + 0.96 Na+ + 1.92 H2O + 2.04 SiO2 + log_k 12.5023 + -delta_H -116.641 kJ/mol # Calculated enthalpy of reaction Analcime-dehy # Enthalpy of formation: -2970.23 kJ/mol - -analytic -7.1134e+000 5.6181e-003 1.2185e+004 -5.0295e+000 -9.3890e+005 + -analytic -7.1134e+0 5.6181e-3 1.2185e+4 -5.0295e+0 -9.389e+5 # -Range: 0-300 Anatase - TiO2 +2.0000 H2O = + 1.0000 Ti(OH)4 - log_k -8.5586 - -delta_H 0 # Not possible to calculate enthalpy of reaction Anatase + TiO2 + 2 H2O = Ti(OH)4 + log_k -8.5586 + -delta_H 0 # Not possible to calculate enthalpy of reaction Anatase # Enthalpy of formation: -939.942 kJ/mol Andalusite - Al2SiO5 +6.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 3.0000 H2O - log_k 15.9445 - -delta_H -235.233 kJ/mol # Calculated enthalpy of reaction Andalusite + Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O + log_k 15.9445 + -delta_H -235.233 kJ/mol # Calculated enthalpy of reaction Andalusite # Enthalpy of formation: -615.866 kcal/mol - -analytic -7.1115e+001 -3.2234e-002 1.2308e+004 2.2357e+001 1.9208e+002 + -analytic -7.1115e+1 -3.2234e-2 1.2308e+4 2.2357e+1 1.9208e+2 # -Range: 0-300 Andradite - Ca3Fe2(SiO4)3 +12.0000 H+ = + 2.0000 Fe+++ + 3.0000 Ca++ + 3.0000 SiO2 + 6.0000 H2O - log_k 33.3352 - -delta_H -301.173 kJ/mol # Calculated enthalpy of reaction Andradite + Ca3Fe2(SiO4)3 + 12 H+ = 2 Fe+3 + 3 Ca+2 + 3 SiO2 + 6 H2O + log_k 33.3352 + -delta_H -301.173 kJ/mol # Calculated enthalpy of reaction Andradite # Enthalpy of formation: -1380.35 kcal/mol - -analytic 1.3884e+001 -2.3886e-002 1.5314e+004 -8.1606e+000 -4.2193e+005 + -analytic 1.3884e+1 -2.3886e-2 1.5314e+4 -8.1606e+0 -4.2193e+5 # -Range: 0-300 Anglesite - PbSO4 = + 1.0000 Pb++ + 1.0000 SO4-- - log_k -7.8527 - -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Anglesite + PbSO4 = Pb+2 + SO4-2 + log_k -7.8527 + -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Anglesite # Enthalpy of formation: -219.87 kcal/mol - -analytic -1.8583e+002 -7.3849e-002 2.8528e+003 7.6936e+001 4.4570e+001 + -analytic -1.8583e+2 -7.3849e-2 2.8528e+3 7.6936e+1 4.457e+1 # -Range: 0-300 Anhydrite - CaSO4 = + 1.0000 Ca++ + 1.0000 SO4-- - log_k -4.3064 - -delta_H -18.577 kJ/mol # Calculated enthalpy of reaction Anhydrite + CaSO4 = Ca+2 + SO4-2 + log_k -4.3064 + -delta_H -18.577 kJ/mol # Calculated enthalpy of reaction Anhydrite # Enthalpy of formation: -342.76 kcal/mol - -analytic -2.0986e+002 -7.8823e-002 5.0969e+003 8.5642e+001 7.9594e+001 + -analytic -2.0986e+2 -7.8823e-2 5.0969e+3 8.5642e+1 7.9594e+1 # -Range: 0-300 Annite - KFe3AlSi3O10(OH)2 +10.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 3.0000 Fe++ + 3.0000 SiO2 + 6.0000 H2O - log_k 29.4693 - -delta_H -259.964 kJ/mol # Calculated enthalpy of reaction Annite + KFe3AlSi3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Fe+2 + 3 SiO2 + 6 H2O + log_k 29.4693 + -delta_H -259.964 kJ/mol # Calculated enthalpy of reaction Annite # Enthalpy of formation: -1232.19 kcal/mol - -analytic -4.0186e+001 -1.4238e-002 1.8929e+004 7.9859e+000 -8.4343e+005 + -analytic -4.0186e+1 -1.4238e-2 1.8929e+4 7.9859e+0 -8.4343e+5 # -Range: 0-300 Anorthite - CaAl2(SiO4)2 +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 2.0000 SiO2 + 4.0000 H2O - log_k 26.5780 - -delta_H -303.039 kJ/mol # Calculated enthalpy of reaction Anorthite + CaAl2(SiO4)2 + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 4 H2O + log_k 26.578 + -delta_H -303.039 kJ/mol # Calculated enthalpy of reaction Anorthite # Enthalpy of formation: -1007.55 kcal/mol - -analytic 3.9717e-001 -1.8751e-002 1.4897e+004 -6.3078e+000 -2.3885e+005 + -analytic 3.9717e-1 -1.8751e-2 1.4897e+4 -6.3078e+0 -2.3885e+5 # -Range: 0-300 Antarcticite - CaCl2:6H2O = + 1.0000 Ca++ + 2.0000 Cl- + 6.0000 H2O - log_k 4.0933 - -delta_H 0 # Not possible to calculate enthalpy of reaction Antarcticite + CaCl2:6H2O = Ca+2 + 2 Cl- + 6 H2O + log_k 4.0933 + -delta_H 0 # Not possible to calculate enthalpy of reaction Antarcticite # Enthalpy of formation: 0 kcal/mol Anthophyllite - Mg7Si8O22(OH)2 +14.0000 H+ = + 7.0000 Mg++ + 8.0000 H2O + 8.0000 SiO2 - log_k 66.7965 - -delta_H -483.486 kJ/mol # Calculated enthalpy of reaction Anthophyllite + Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 + 8 H2O + 8 SiO2 + log_k 66.7965 + -delta_H -483.486 kJ/mol # Calculated enthalpy of reaction Anthophyllite # Enthalpy of formation: -2888.75 kcal/mol - -analytic -1.2865e+002 1.9705e-002 5.4853e+004 1.9444e+001 -3.8080e+006 + -analytic -1.2865e+2 1.9705e-2 5.4853e+4 1.9444e+1 -3.808e+6 # -Range: 0-300 Antigorite # Mg48Si24O85(OH)62 +96.0000 H+ = + 34.0000 SiO2 + 48.0000 Mg++ + 79.0000 H2O - Mg48Si34O85(OH)62 +96.0000 H+ = + 34.0000 SiO2 + 48.0000 Mg++ + 79.0000 H2O - log_k 477.1943 - -delta_H -3364.43 kJ/mol # Calculated enthalpy of reaction Antigorite + Mg48Si34O85(OH)62 + 96 H+ = 34 SiO2 + 48 Mg+2 + 79 H2O + log_k 477.1943 + -delta_H -3364.43 kJ/mol # Calculated enthalpy of reaction Antigorite # Enthalpy of formation: -17070.9 kcal/mol - -analytic -8.1630e+002 -6.7780e-002 2.5998e+005 2.2029e+002 -9.3275e+006 + -analytic -8.163e+2 -6.778e-2 2.5998e+5 2.2029e+2 -9.3275e+6 # -Range: 0-300 Antlerite - Cu3(SO4)(OH)4 +4.0000 H+ = + 1.0000 SO4-- + 3.0000 Cu++ + 4.0000 H2O - log_k 8.7302 - -delta_H 0 # Not possible to calculate enthalpy of reaction Antlerite + Cu3(SO4)(OH)4 + 4 H+ = SO4-2 + 3 Cu+2 + 4 H2O + log_k 8.7302 + -delta_H 0 # Not possible to calculate enthalpy of reaction Antlerite # Enthalpy of formation: 0 kcal/mol Aphthitalite - NaK3(SO4)2 = + 1.0000 Na+ + 2.0000 SO4-- + 3.0000 K+ - log_k -3.8878 - -delta_H 0 # Not possible to calculate enthalpy of reaction Aphthitalite + NaK3(SO4)2 = Na+ + 2 SO4-2 + 3 K+ + log_k -3.8878 + -delta_H 0 # Not possible to calculate enthalpy of reaction Aphthitalite # Enthalpy of formation: 0 kcal/mol Aragonite - CaCO3 +1.0000 H+ = + 1.0000 Ca++ + 1.0000 HCO3- - log_k 1.9931 - -delta_H -25.8027 kJ/mol # Calculated enthalpy of reaction Aragonite + CaCO3 + H+ = Ca+2 + HCO3- + log_k 1.9931 + -delta_H -25.8027 kJ/mol # Calculated enthalpy of reaction Aragonite # Enthalpy of formation: -288.531 kcal/mol - -analytic -1.4934e+002 -4.8043e-002 4.9089e+003 6.0284e+001 7.6644e+001 + -analytic -1.4934e+2 -4.8043e-2 4.9089e+3 6.0284e+1 7.6644e+1 # -Range: 0-300 Arcanite - K2SO4 = + 1.0000 SO4-- + 2.0000 K+ - log_k -1.8008 - -delta_H 23.836 kJ/mol # Calculated enthalpy of reaction Arcanite + K2SO4 = SO4-2 + 2 K+ + log_k -1.8008 + -delta_H 23.836 kJ/mol # Calculated enthalpy of reaction Arcanite # Enthalpy of formation: -1437.78 kJ/mol - -analytic -1.6428e+002 -6.7762e-002 1.9879e+003 7.1116e+001 3.1067e+001 + -analytic -1.6428e+2 -6.7762e-2 1.9879e+3 7.1116e+1 3.1067e+1 # -Range: 0-300 Arsenolite - As2O3 +3.0000 H2O = + 2.0000 H+ + 2.0000 H2AsO3- - log_k -19.8365 - -delta_H 84.5449 kJ/mol # Calculated enthalpy of reaction Arsenolite + As2O3 + 3 H2O = 2 H+ + 2 H2AsO3- + log_k -19.8365 + -delta_H 84.5449 kJ/mol # Calculated enthalpy of reaction Arsenolite # Enthalpy of formation: -656.619 kJ/mol - -analytic 5.1917e+000 -1.9397e-002 -6.0894e+003 4.7458e-001 -1.0341e+002 + -analytic 5.1917e+0 -1.9397e-2 -6.0894e+3 4.7458e-1 -1.0341e+2 # -Range: 0-200 Arsenopyrite - FeAsS +1.5000 H2O +0.5000 H+ = + 0.5000 AsH3 + 0.5000 H2AsO3- + 1.0000 Fe++ + 1.0000 HS- - log_k -14.4453 - -delta_H 28.0187 kJ/mol # Calculated enthalpy of reaction Arsenopyrite + FeAsS + 1.5 H2O + 0.5 H+ = 0.5 AsH3 + 0.5 H2AsO3- + Fe+2 + HS- + log_k -14.4453 + -delta_H 28.0187 kJ/mol # Calculated enthalpy of reaction Arsenopyrite # Enthalpy of formation: -42.079 kJ/mol Artinite - Mg2CO3(OH)2:3H2O +3.0000 H+ = + 1.0000 HCO3- + 2.0000 Mg++ + 5.0000 H2O - log_k 19.6560 - -delta_H -130.432 kJ/mol # Calculated enthalpy of reaction Artinite + Mg2CO3(OH)2:3H2O + 3 H+ = HCO3- + 2 Mg+2 + 5 H2O + log_k 19.656 + -delta_H -130.432 kJ/mol # Calculated enthalpy of reaction Artinite # Enthalpy of formation: -698.043 kcal/mol - -analytic -2.8614e+002 -6.7344e-002 1.5230e+004 1.1104e+002 2.3773e+002 + -analytic -2.8614e+2 -6.7344e-2 1.523e+4 1.1104e+2 2.3773e+2 # -Range: 0-300 As - As +1.5000 H2O +0.7500 O2 = + 1.0000 H+ + 1.0000 H2AsO3- - log_k 42.7079 - -delta_H -276.937 kJ/mol # Calculated enthalpy of reaction As + As + 1.5 H2O + 0.75 O2 = H+ + H2AsO3- + log_k 42.7079 + -delta_H -276.937 kJ/mol # Calculated enthalpy of reaction As # Enthalpy of formation: 0 kJ/mol - -analytic -3.4700e+001 -3.1772e-002 1.3788e+004 1.6411e+001 2.1517e+002 + -analytic -3.47e+1 -3.1772e-2 1.3788e+4 1.6411e+1 2.1517e+2 # -Range: 0-300 As2O5 - As2O5 +3.0000 H2O = + 2.0000 H+ + 2.0000 H2AsO4- - log_k 2.1601 - -delta_H -36.7345 kJ/mol # Calculated enthalpy of reaction As2O5 + As2O5 + 3 H2O = 2 H+ + 2 H2AsO4- + log_k 2.1601 + -delta_H -36.7345 kJ/mol # Calculated enthalpy of reaction As2O5 # Enthalpy of formation: -924.87 kJ/mol - -analytic -1.4215e+002 -6.3459e-002 4.1222e+003 6.0369e+001 6.4365e+001 + -analytic -1.4215e+2 -6.3459e-2 4.1222e+3 6.0369e+1 6.4365e+1 # -Range: 0-300 As4O6(cubi) - As4O6 +6.0000 H2O = + 4.0000 H+ + 4.0000 H2AsO3- - log_k -39.7636 - -delta_H 169.792 kJ/mol # Calculated enthalpy of reaction As4O6(cubi) + As4O6 + 6 H2O = 4 H+ + 4 H2AsO3- + log_k -39.7636 + -delta_H 169.792 kJ/mol # Calculated enthalpy of reaction As4O6(cubi) # Enthalpy of formation: -1313.94 kJ/mol - -analytic -2.6300e+002 -1.1822e-001 -4.9004e+003 1.1108e+002 -7.6389e+001 + -analytic -2.63e+2 -1.1822e-1 -4.9004e+3 1.1108e+2 -7.6389e+1 # -Range: 0-300 As4O6(mono) - As4O6 +6.0000 H2O = + 4.0000 H+ + 4.0000 H2AsO3- - log_k -40.0375 - -delta_H 165.452 kJ/mol # Calculated enthalpy of reaction As4O6(mono) + As4O6 + 6 H2O = 4 H+ + 4 H2AsO3- + log_k -40.0375 + -delta_H 165.452 kJ/mol # Calculated enthalpy of reaction As4O6(mono) # Enthalpy of formation: -1309.6 kJ/mol - -analytic 9.2518e+000 -3.8823e-002 -1.1985e+004 9.9966e-001 -2.0352e+002 + -analytic 9.2518e+0 -3.8823e-2 -1.1985e+4 9.9966e-1 -2.0352e+2 # -Range: 0-200 Atacamite - Cu4Cl2(OH)6 +6.0000 H+ = + 2.0000 Cl- + 4.0000 Cu++ + 6.0000 H2O - log_k 14.2836 - -delta_H -132.001 kJ/mol # Calculated enthalpy of reaction Atacamite + Cu4Cl2(OH)6 + 6 H+ = 2 Cl- + 4 Cu+2 + 6 H2O + log_k 14.2836 + -delta_H -132.001 kJ/mol # Calculated enthalpy of reaction Atacamite # Enthalpy of formation: -1654.43 kJ/mol - -analytic -2.6623e+002 -4.8121e-002 1.5315e+004 9.8395e+001 2.6016e+002 + -analytic -2.6623e+2 -4.8121e-2 1.5315e+4 9.8395e+1 2.6016e+2 # -Range: 0-200 Au - Au +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Au+ - log_k -7.0864 - -delta_H 59.189 kJ/mol # Calculated enthalpy of reaction Au + Au + H+ + 0.25 O2 = 0.5 H2O + Au+ + log_k -7.0864 + -delta_H 59.189 kJ/mol # Calculated enthalpy of reaction Au # Enthalpy of formation: 0 kcal/mol - -analytic -7.6610e-001 -2.8520e-003 -3.0861e+003 1.9705e+000 -4.8156e+001 + -analytic -7.661e-1 -2.852e-3 -3.0861e+3 1.9705e+0 -4.8156e+1 # -Range: 0-300 Autunite-H - H2(UO2)2(PO4)2 = + 2.0000 HPO4-- + 2.0000 UO2++ - log_k -25.3372 - -delta_H -31.8599 kJ/mol # Calculated enthalpy of reaction Autunite-H + H2(UO2)2(PO4)2 = 2 HPO4-2 + 2 UO2+2 + log_k -25.3372 + -delta_H -31.8599 kJ/mol # Calculated enthalpy of reaction Autunite-H # Enthalpy of formation: -4590.3 kJ/mol - -analytic -3.2179e+001 -3.8038e-002 -6.8629e+002 8.2724e+000 -1.1644e+001 + -analytic -3.2179e+1 -3.8038e-2 -6.8629e+2 8.2724e+0 -1.1644e+1 # -Range: 0-200 Azurite - Cu3(CO3)2(OH)2 +4.0000 H+ = + 2.0000 H2O + 2.0000 HCO3- + 3.0000 Cu++ - log_k 9.1607 - -delta_H -122.298 kJ/mol # Calculated enthalpy of reaction Azurite + Cu3(CO3)2(OH)2 + 4 H+ = 2 H2O + 2 HCO3- + 3 Cu+2 + log_k 9.1607 + -delta_H -122.298 kJ/mol # Calculated enthalpy of reaction Azurite # Enthalpy of formation: -390.1 kcal/mol - -analytic -4.4042e+002 -1.1934e-001 1.8053e+004 1.7158e+002 2.8182e+002 + -analytic -4.4042e+2 -1.1934e-1 1.8053e+4 1.7158e+2 2.8182e+2 # -Range: 0-300 B - B +1.5000 H2O +0.7500 O2 = + 1.0000 B(OH)3 - log_k 109.5654 - -delta_H -636.677 kJ/mol # Calculated enthalpy of reaction B + B + 1.5 H2O + 0.75 O2 = B(OH)3 + log_k 109.5654 + -delta_H -636.677 kJ/mol # Calculated enthalpy of reaction B # Enthalpy of formation: 0 kJ/mol - -analytic 8.0471e+001 1.2577e-003 2.9653e+004 -2.8593e+001 4.6268e+002 + -analytic 8.0471e+1 1.2577e-3 2.9653e+4 -2.8593e+1 4.6268e+2 # -Range: 0-300 B2O3 - B2O3 +3.0000 H2O = + 2.0000 B(OH)3 - log_k 5.5464 - -delta_H -18.0548 kJ/mol # Calculated enthalpy of reaction B2O3 + B2O3 + 3 H2O = 2 B(OH)3 + log_k 5.5464 + -delta_H -18.0548 kJ/mol # Calculated enthalpy of reaction B2O3 # Enthalpy of formation: -1273.5 kJ/mol - -analytic 9.0905e+001 5.5365e-003 -2.6629e+003 -3.1553e+001 -4.1578e+001 + -analytic 9.0905e+1 5.5365e-3 -2.6629e+3 -3.1553e+1 -4.1578e+1 # -Range: 0-300 Ba - Ba +2.0000 H+ +0.5000 O2 = + 1.0000 Ba++ + 1.0000 H2O - log_k 141.2465 - -delta_H -817.416 kJ/mol # Calculated enthalpy of reaction Ba + Ba + 2 H+ + 0.5 O2 = Ba+2 + H2O + log_k 141.2465 + -delta_H -817.416 kJ/mol # Calculated enthalpy of reaction Ba # Enthalpy of formation: 0 kJ/mol - -analytic -2.5033e+001 -1.3917e-002 4.2849e+004 1.0786e+001 6.6863e+002 + -analytic -2.5033e+1 -1.3917e-2 4.2849e+4 1.0786e+1 6.6863e+2 # -Range: 0-300 Ba(OH)2:8H2O - Ba(OH)2:8H2O +2.0000 H+ = + 1.0000 Ba++ + 10.0000 H2O - log_k 24.4911 - -delta_H -55.4363 kJ/mol # Calculated enthalpy of reaction Ba(OH)2:8H2O + Ba(OH)2:8H2O + 2 H+ = Ba+2 + 10 H2O + log_k 24.4911 + -delta_H -55.4363 kJ/mol # Calculated enthalpy of reaction Ba(OH)2:8H2O # Enthalpy of formation: -3340.59 kJ/mol - -analytic -2.3888e+002 -1.5791e-003 1.4097e+004 8.7518e+001 2.3947e+002 + -analytic -2.3888e+2 -1.5791e-3 1.4097e+4 8.7518e+1 2.3947e+2 # -Range: 0-200 Ba2Si3O8 - Ba2Si3O8 +4.0000 H+ = + 2.0000 Ba++ + 2.0000 H2O + 3.0000 SiO2 - log_k 23.3284 - -delta_H -95.3325 kJ/mol # Calculated enthalpy of reaction Ba2Si3O8 + Ba2Si3O8 + 4 H+ = 2 Ba+2 + 2 H2O + 3 SiO2 + log_k 23.3284 + -delta_H -95.3325 kJ/mol # Calculated enthalpy of reaction Ba2Si3O8 # Enthalpy of formation: -4184.73 kJ/mol - -analytic -8.7226e+001 9.3125e-003 2.3147e+004 2.2012e+001 -2.1714e+006 + -analytic -8.7226e+1 9.3125e-3 2.3147e+4 2.2012e+1 -2.1714e+6 # -Range: 0-300 Ba2SiO4 - Ba2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Ba++ + 2.0000 H2O - log_k 44.5930 - -delta_H -237.206 kJ/mol # Calculated enthalpy of reaction Ba2SiO4 + Ba2SiO4 + 4 H+ = SiO2 + 2 Ba+2 + 2 H2O + log_k 44.593 + -delta_H -237.206 kJ/mol # Calculated enthalpy of reaction Ba2SiO4 # Enthalpy of formation: -2287.46 kJ/mol - -analytic -7.0350e+000 -5.1744e-003 1.4786e+004 3.1091e+000 -3.6972e+005 + -analytic -7.035e+0 -5.1744e-3 1.4786e+4 3.1091e+0 -3.6972e+5 # -Range: 0-300 Ba2U2O7 - Ba2U2O7 +6.0000 H+ = + 2.0000 Ba++ + 2.0000 UO2+ + 3.0000 H2O - log_k 36.4635 - -delta_H -243.057 kJ/mol # Calculated enthalpy of reaction Ba2U2O7 + Ba2U2O7 + 6 H+ = 2 Ba+2 + 2 UO2+ + 3 H2O + log_k 36.4635 + -delta_H -243.057 kJ/mol # Calculated enthalpy of reaction Ba2U2O7 # Enthalpy of formation: -3740 kJ/mol - -analytic -9.2562e+001 5.3866e-003 1.6852e+004 2.8647e+001 2.8621e+002 + -analytic -9.2562e+1 5.3866e-3 1.6852e+4 2.8647e+1 2.8621e+2 # -Range: 0-200 Ba3UO6 - Ba3UO6 +8.0000 H+ = + 1.0000 UO2++ + 3.0000 Ba++ + 4.0000 H2O - log_k 94.3709 - -delta_H -564.885 kJ/mol # Calculated enthalpy of reaction Ba3UO6 + Ba3UO6 + 8 H+ = UO2+2 + 3 Ba+2 + 4 H2O + log_k 94.3709 + -delta_H -564.885 kJ/mol # Calculated enthalpy of reaction Ba3UO6 # Enthalpy of formation: -3210.4 kJ/mol - -analytic -1.3001e+002 -1.7395e-002 3.3977e+004 4.6715e+001 5.7703e+002 + -analytic -1.3001e+2 -1.7395e-2 3.3977e+4 4.6715e+1 5.7703e+2 # -Range: 0-200 BaBr2 - BaBr2 = + 1.0000 Ba++ + 2.0000 Br- - log_k 5.6226 - -delta_H -23.3887 kJ/mol # Calculated enthalpy of reaction BaBr2 + BaBr2 = Ba+2 + 2 Br- + log_k 5.6226 + -delta_H -23.3887 kJ/mol # Calculated enthalpy of reaction BaBr2 # Enthalpy of formation: -757.262 kJ/mol - -analytic -1.7689e+002 -7.1918e-002 4.7187e+003 7.6010e+001 7.3683e+001 + -analytic -1.7689e+2 -7.1918e-2 4.7187e+3 7.601e+1 7.3683e+1 # -Range: 0-300 BaBr2:2H2O - BaBr2:2H2O = + 1.0000 Ba++ + 2.0000 Br- + 2.0000 H2O - log_k 2.2523 - -delta_H 13.7736 kJ/mol # Calculated enthalpy of reaction BaBr2:2H2O + BaBr2:2H2O = Ba+2 + 2 Br- + 2 H2O + log_k 2.2523 + -delta_H 13.7736 kJ/mol # Calculated enthalpy of reaction BaBr2:2H2O # Enthalpy of formation: -1366.1 kJ/mol - -analytic -1.5506e+001 -1.6281e-002 -8.5727e+002 1.0296e+001 -1.4552e+001 + -analytic -1.5506e+1 -1.6281e-2 -8.5727e+2 1.0296e+1 -1.4552e+1 # -Range: 0-200 BaCl2 - BaCl2 = + 1.0000 Ba++ + 2.0000 Cl- - log_k 2.2707 - -delta_H -13.1563 kJ/mol # Calculated enthalpy of reaction BaCl2 + BaCl2 = Ba+2 + 2 Cl- + log_k 2.2707 + -delta_H -13.1563 kJ/mol # Calculated enthalpy of reaction BaCl2 # Enthalpy of formation: -858.647 kJ/mol - -analytic -2.0393e+002 -7.8925e-002 4.8846e+003 8.6204e+001 7.6280e+001 + -analytic -2.0393e+2 -7.8925e-2 4.8846e+3 8.6204e+1 7.628e+1 # -Range: 0-300 BaCl2:2H2O - BaCl2:2H2O = + 1.0000 Ba++ + 2.0000 Cl- + 2.0000 H2O - log_k 0.2459 - -delta_H 16.558 kJ/mol # Calculated enthalpy of reaction BaCl2:2H2O + BaCl2:2H2O = Ba+2 + 2 Cl- + 2 H2O + log_k 0.2459 + -delta_H 16.558 kJ/mol # Calculated enthalpy of reaction BaCl2:2H2O # Enthalpy of formation: -1460.04 kJ/mol - -analytic -2.0350e+002 -7.3577e-002 3.7914e+003 8.6051e+001 5.9221e+001 + -analytic -2.035e+2 -7.3577e-2 3.7914e+3 8.6051e+1 5.9221e+1 # -Range: 0-300 BaCl2:H2O - BaCl2:H2O = + 1.0000 Ba++ + 1.0000 H2O + 2.0000 Cl- - log_k 0.8606 - -delta_H 2.89433 kJ/mol # Calculated enthalpy of reaction BaCl2:H2O + BaCl2:H2O = Ba+2 + H2O + 2 Cl- + log_k 0.8606 + -delta_H 2.89433 kJ/mol # Calculated enthalpy of reaction BaCl2:H2O # Enthalpy of formation: -1160.54 kJ/mol - -analytic -1.9572e+002 -7.3938e-002 4.0553e+003 8.2842e+001 6.3336e+001 + -analytic -1.9572e+2 -7.3938e-2 4.0553e+3 8.2842e+1 6.3336e+1 # -Range: 0-300 BaCrO4 - BaCrO4 = + 1.0000 Ba++ + 1.0000 CrO4-- - log_k -9.9322 - -delta_H 25.9115 kJ/mol # Calculated enthalpy of reaction BaCrO4 + BaCrO4 = Ba+2 + CrO4-2 + log_k -9.9322 + -delta_H 25.9115 kJ/mol # Calculated enthalpy of reaction BaCrO4 # Enthalpy of formation: -345.293 kcal/mol - -analytic 2.3142e+001 -1.6617e-002 -3.6883e+003 -6.3687e+000 -6.2640e+001 + -analytic 2.3142e+1 -1.6617e-2 -3.6883e+3 -6.3687e+0 -6.264e+1 # -Range: 0-200 BaHPO4 - BaHPO4 = + 1.0000 Ba++ + 1.0000 HPO4-- - log_k -7.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction BaHPO4 + BaHPO4 = Ba+2 + HPO4-2 + log_k -7.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaHPO4 # Enthalpy of formation: 0 kcal/mol BaI2 - BaI2 = + 1.0000 Ba++ + 2.0000 I- - log_k 11.0759 - -delta_H -46.0408 kJ/mol # Calculated enthalpy of reaction BaI2 + BaI2 = Ba+2 + 2 I- + log_k 11.0759 + -delta_H -46.0408 kJ/mol # Calculated enthalpy of reaction BaI2 # Enthalpy of formation: -605.408 kJ/mol - -analytic -1.7511e+002 -7.2206e-002 5.8696e+003 7.5974e+001 9.1641e+001 + -analytic -1.7511e+2 -7.2206e-2 5.8696e+3 7.5974e+1 9.1641e+1 # -Range: 0-300 BaMnO4 - BaMnO4 = + 1.0000 Ba++ + 1.0000 MnO4-- - log_k -10.0900 - -delta_H 0 # Not possible to calculate enthalpy of reaction BaMnO4 + BaMnO4 = Ba+2 + MnO4-2 + log_k -10.09 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaMnO4 # Enthalpy of formation: 0 kcal/mol BaO - BaO +2.0000 H+ = + 1.0000 Ba++ + 1.0000 H2O - log_k 47.8036 - -delta_H -270.184 kJ/mol # Calculated enthalpy of reaction BaO + BaO + 2 H+ = Ba+2 + H2O + log_k 47.8036 + -delta_H -270.184 kJ/mol # Calculated enthalpy of reaction BaO # Enthalpy of formation: -553.298 kJ/mol - -analytic -7.3273e+001 -1.7149e-002 1.6811e+004 2.8560e+001 -7.7510e+004 + -analytic -7.3273e+1 -1.7149e-2 1.6811e+4 2.856e+1 -7.751e+4 # -Range: 0-300 BaS - BaS +1.0000 H+ = + 1.0000 Ba++ + 1.0000 HS- - log_k 16.2606 - -delta_H -92.9004 kJ/mol # Calculated enthalpy of reaction BaS + BaS + H+ = Ba+2 + HS- + log_k 16.2606 + -delta_H -92.9004 kJ/mol # Calculated enthalpy of reaction BaS # Enthalpy of formation: -460.852 kJ/mol - -analytic -1.1819e+002 -4.3420e-002 7.4296e+003 4.9489e+001 1.1597e+002 + -analytic -1.1819e+2 -4.342e-2 7.4296e+3 4.9489e+1 1.1597e+2 # -Range: 0-300 BaSeO3 - BaSeO3 = + 1.0000 Ba++ + 1.0000 SeO3-- - log_k -6.5615 - -delta_H -5.5658 kJ/mol # Calculated enthalpy of reaction BaSeO3 + BaSeO3 = Ba+2 + SeO3-2 + log_k -6.5615 + -delta_H -5.5658 kJ/mol # Calculated enthalpy of reaction BaSeO3 # Enthalpy of formation: -1041.27 kJ/mol - -analytic 2.9742e+001 -1.7073e-002 -2.4532e+003 -9.2936e+000 -4.1669e+001 + -analytic 2.9742e+1 -1.7073e-2 -2.4532e+3 -9.2936e+0 -4.1669e+1 # -Range: 0-200 BaSeO4 - BaSeO4 = + 1.0000 Ba++ + 1.0000 SeO4-- - log_k -7.4468 - -delta_H 8.9782 kJ/mol # Calculated enthalpy of reaction BaSeO4 + BaSeO4 = Ba+2 + SeO4-2 + log_k -7.4468 + -delta_H 8.9782 kJ/mol # Calculated enthalpy of reaction BaSeO4 # Enthalpy of formation: -1145.77 kJ/mol - -analytic 2.4274e+001 -1.6289e-002 -2.8520e+003 -6.9949e+000 -4.8439e+001 + -analytic 2.4274e+1 -1.6289e-2 -2.852e+3 -6.9949e+0 -4.8439e+1 # -Range: 0-200 BaSiF6 - BaSiF6 +2.0000 H2O = + 1.0000 Ba++ + 1.0000 SiO2 + 4.0000 H+ + 6.0000 F- - log_k -32.1771 - -delta_H 95.2555 kJ/mol # Calculated enthalpy of reaction BaSiF6 + BaSiF6 + 2 H2O = Ba+2 + SiO2 + 4 H+ + 6 F- + log_k -32.1771 + -delta_H 95.2555 kJ/mol # Calculated enthalpy of reaction BaSiF6 # Enthalpy of formation: -2951.01 kJ/mol - -analytic -6.4766e+000 -3.8410e-002 0.0000e+000 0.0000e+000 -1.2701e+006 + -analytic -6.4766e+0 -3.841e-2 0e+0 0e+0 -1.2701e+6 # -Range: 0-200 BaU2O7 - BaU2O7 +6.0000 H+ = + 1.0000 Ba++ + 2.0000 UO2++ + 3.0000 H2O - log_k 21.9576 - -delta_H -195.959 kJ/mol # Calculated enthalpy of reaction BaU2O7 + BaU2O7 + 6 H+ = Ba+2 + 2 UO2+2 + 3 H2O + log_k 21.9576 + -delta_H -195.959 kJ/mol # Calculated enthalpy of reaction BaU2O7 # Enthalpy of formation: -3237.2 kJ/mol - -analytic -1.2254e+002 -1.0941e-002 1.4452e+004 4.0125e+001 2.4546e+002 + -analytic -1.2254e+2 -1.0941e-2 1.4452e+4 4.0125e+1 2.4546e+2 # -Range: 0-200 BaUO4 - BaUO4 +4.0000 H+ = + 1.0000 Ba++ + 1.0000 UO2++ + 2.0000 H2O - log_k 18.2007 - -delta_H -134.521 kJ/mol # Calculated enthalpy of reaction BaUO4 + BaUO4 + 4 H+ = Ba+2 + UO2+2 + 2 H2O + log_k 18.2007 + -delta_H -134.521 kJ/mol # Calculated enthalpy of reaction BaUO4 # Enthalpy of formation: -1993.8 kJ/mol - -analytic -6.7113e+001 -1.6340e-002 8.7592e+003 2.4571e+001 1.3670e+002 + -analytic -6.7113e+1 -1.634e-2 8.7592e+3 2.4571e+1 1.367e+2 # -Range: 0-300 BaZrO3 - BaZrO3 +4.0000 H+ = + 1.0000 Ba++ + 1.0000 H2O + 1.0000 Zr(OH)2++ - log_k -94.4716 - -delta_H 505.159 kJ/mol # Calculated enthalpy of reaction BaZrO3 + BaZrO3 + 4 H+ = Ba+2 + H2O + Zr(OH)2+2 + log_k -94.4716 + -delta_H 505.159 kJ/mol # Calculated enthalpy of reaction BaZrO3 # Enthalpy of formation: -578.27 kcal/mol - -analytic -5.3606e+001 -1.0096e-002 -2.4894e+004 1.8446e+001 -4.2271e+002 + -analytic -5.3606e+1 -1.0096e-2 -2.4894e+4 1.8446e+1 -4.2271e+2 # -Range: 0-200 Baddeleyite - ZrO2 +2.0000 H+ = + 1.0000 Zr(OH)2++ - log_k -7.9405 - -delta_H 9.72007 kJ/mol # Calculated enthalpy of reaction Baddeleyite + ZrO2 + 2 H+ = Zr(OH)2+2 + log_k -7.9405 + -delta_H 9.72007 kJ/mol # Calculated enthalpy of reaction Baddeleyite # Enthalpy of formation: -1100.56 kJ/mol - -analytic -2.5188e-001 -4.6374e-003 -1.0635e+003 -1.1055e+000 -1.6595e+001 + -analytic -2.5188e-1 -4.6374e-3 -1.0635e+3 -1.1055e+0 -1.6595e+1 # -Range: 0-300 Barite - BaSO4 = + 1.0000 Ba++ + 1.0000 SO4-- - log_k -9.9711 - -delta_H 25.9408 kJ/mol # Calculated enthalpy of reaction Barite + BaSO4 = Ba+2 + SO4-2 + log_k -9.9711 + -delta_H 25.9408 kJ/mol # Calculated enthalpy of reaction Barite # Enthalpy of formation: -352.1 kcal/mol - -analytic -1.8747e+002 -7.5521e-002 2.0790e+003 7.7998e+001 3.2497e+001 + -analytic -1.8747e+2 -7.5521e-2 2.079e+3 7.7998e+1 3.2497e+1 # -Range: 0-300 Barytocalcite - BaCa(CO3)2 +2.0000 H+ = + 1.0000 Ba++ + 1.0000 Ca++ + 2.0000 HCO3- - log_k 2.7420 - -delta_H 0 # Not possible to calculate enthalpy of reaction Barytocalcite + BaCa(CO3)2 + 2 H+ = Ba+2 + Ca+2 + 2 HCO3- + log_k 2.742 + -delta_H 0 # Not possible to calculate enthalpy of reaction Barytocalcite # Enthalpy of formation: 0 kcal/mol Bassanite - CaSO4:0.5H2O = + 0.5000 H2O + 1.0000 Ca++ + 1.0000 SO4-- - log_k -3.6615 - -delta_H -18.711 kJ/mol # Calculated enthalpy of reaction Bassanite + CaSO4:0.5H2O = 0.5 H2O + Ca+2 + SO4-2 + log_k -3.6615 + -delta_H -18.711 kJ/mol # Calculated enthalpy of reaction Bassanite # Enthalpy of formation: -1576.89 kJ/mol - -analytic -2.2010e+002 -8.0230e-002 5.5092e+003 8.9651e+001 8.6031e+001 + -analytic -2.201e+2 -8.023e-2 5.5092e+3 8.9651e+1 8.6031e+1 # -Range: 0-300 Bassetite - Fe(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Fe++ + 2.0000 HPO4-- + 2.0000 UO2++ - log_k -17.7240 - -delta_H -114.841 kJ/mol # Calculated enthalpy of reaction Bassetite + Fe(UO2)2(PO4)2 + 2 H+ = Fe+2 + 2 HPO4-2 + 2 UO2+2 + log_k -17.724 + -delta_H -114.841 kJ/mol # Calculated enthalpy of reaction Bassetite # Enthalpy of formation: -1099.33 kcal/mol - -analytic -5.7788e+001 -4.5400e-002 4.0119e+003 1.6216e+001 6.8147e+001 + -analytic -5.7788e+1 -4.54e-2 4.0119e+3 1.6216e+1 6.8147e+1 # -Range: 0-200 Be - Be +2.0000 H+ +0.5000 O2 = + 1.0000 Be++ + 1.0000 H2O - log_k 104.2077 - -delta_H -662.608 kJ/mol # Calculated enthalpy of reaction Be + Be + 2 H+ + 0.5 O2 = Be+2 + H2O + log_k 104.2077 + -delta_H -662.608 kJ/mol # Calculated enthalpy of reaction Be # Enthalpy of formation: 0 kJ/mol - -analytic -9.3960e+001 -2.4749e-002 3.6714e+004 3.3295e+001 5.7291e+002 + -analytic -9.396e+1 -2.4749e-2 3.6714e+4 3.3295e+1 5.7291e+2 # -Range: 0-300 Be13U - Be13U +30.0000 H+ +7.5000 O2 = + 1.0000 U++++ + 13.0000 Be++ + 15.0000 H2O - log_k 1504.5350 - -delta_H -9601.04 kJ/mol # Calculated enthalpy of reaction Be13U + Be13U + 30 H+ + 7.5 O2 = U+4 + 13 Be+2 + 15 H2O + log_k 1504.535 + -delta_H -9601.04 kJ/mol # Calculated enthalpy of reaction Be13U # Enthalpy of formation: -163.6 kJ/mol - -analytic -1.2388e+003 -3.2848e-001 5.2816e+005 4.3222e+002 8.2419e+003 + -analytic -1.2388e+3 -3.2848e-1 5.2816e+5 4.3222e+2 8.2419e+3 # -Range: 0-300 Beidellite-Ca - Ca.165Al2.33Si3.67O10(OH)2 +7.3200 H+ = + 0.1650 Ca++ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O - log_k 5.5914 - -delta_H -162.403 kJ/mol # Calculated enthalpy of reaction Beidellite-Ca + Ca.165Al2.33Si3.67O10(OH)2 + 7.32 H+ = 0.165 Ca+2 + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O + log_k 5.5914 + -delta_H -162.403 kJ/mol # Calculated enthalpy of reaction Beidellite-Ca # Enthalpy of formation: -1370.66 kcal/mol - -analytic 2.3887e+001 4.4178e-003 1.5296e+004 -2.2343e+001 -1.4025e+006 + -analytic 2.3887e+1 4.4178e-3 1.5296e+4 -2.2343e+1 -1.4025e+6 # -Range: 0-300 Beidellite-Cs - Cs.33Si3.67Al2.33O10(OH)2 +7.3200 H+ = + 0.3300 Cs+ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O - log_k 5.1541 - -delta_H -149.851 kJ/mol # Calculated enthalpy of reaction Beidellite-Cs + Cs.33Si3.67Al2.33O10(OH)2 + 7.32 H+ = 0.33 Cs+ + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O + log_k 5.1541 + -delta_H -149.851 kJ/mol # Calculated enthalpy of reaction Beidellite-Cs # Enthalpy of formation: -1372.59 kcal/mol - -analytic 2.1244e+001 2.1705e-003 1.4504e+004 -2.0250e+001 -1.3712e+006 + -analytic 2.1244e+1 2.1705e-3 1.4504e+4 -2.025e+1 -1.3712e+6 # -Range: 0-300 Beidellite-H - H.33Al2.33Si3.67O10(OH)2 +6.9900 H+ = + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O - log_k 4.6335 - -delta_H -154.65 kJ/mol # Calculated enthalpy of reaction Beidellite-H + H.33Al2.33Si3.67O10(OH)2 + 6.99 H+ = 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O + log_k 4.6335 + -delta_H -154.65 kJ/mol # Calculated enthalpy of reaction Beidellite-H # Enthalpy of formation: -1351.1 kcal/mol - -analytic 5.4070e+000 3.4064e-003 1.6284e+004 -1.6028e+001 -1.5014e+006 + -analytic 5.407e+0 3.4064e-3 1.6284e+4 -1.6028e+1 -1.5014e+6 # -Range: 0-300 Beidellite-K - K.33Al2.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 K+ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O - log_k 5.3088 - -delta_H -150.834 kJ/mol # Calculated enthalpy of reaction Beidellite-K + K.33Al2.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 K+ + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O + log_k 5.3088 + -delta_H -150.834 kJ/mol # Calculated enthalpy of reaction Beidellite-K # Enthalpy of formation: -1371.9 kcal/mol - -analytic 1.0792e+001 3.4419e-003 1.5760e+004 -1.7333e+001 -1.4779e+006 + -analytic 1.0792e+1 3.4419e-3 1.576e+4 -1.7333e+1 -1.4779e+6 # -Range: 0-300 Beidellite-Mg - Mg.165Al2.33Si3.67O10(OH)2 +7.3200 H+ = + 0.1650 Mg++ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O - log_k 5.5537 - -delta_H -165.455 kJ/mol # Calculated enthalpy of reaction Beidellite-Mg + Mg.165Al2.33Si3.67O10(OH)2 + 7.32 H+ = 0.165 Mg+2 + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O + log_k 5.5537 + -delta_H -165.455 kJ/mol # Calculated enthalpy of reaction Beidellite-Mg # Enthalpy of formation: -1366.89 kcal/mol - -analytic 1.3375e+001 3.0420e-003 1.5947e+004 -1.8728e+001 -1.4242e+006 + -analytic 1.3375e+1 3.042e-3 1.5947e+4 -1.8728e+1 -1.4242e+6 # -Range: 0-300 Beidellite-Na - Na.33Al2.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 Na+ + 2.3300 Al+++ + 3.6700 SiO2 + 4.6600 H2O - log_k 5.6473 - -delta_H -155.846 kJ/mol # Calculated enthalpy of reaction Beidellite-Na + Na.33Al2.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 Na+ + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O + log_k 5.6473 + -delta_H -155.846 kJ/mol # Calculated enthalpy of reaction Beidellite-Na # Enthalpy of formation: -1369.76 kcal/mol - -analytic 1.1504e+001 3.9871e-003 1.5818e+004 -1.7762e+001 -1.4485e+006 + -analytic 1.1504e+1 3.9871e-3 1.5818e+4 -1.7762e+1 -1.4485e+6 # -Range: 0-300 Berlinite - AlPO4 +1.0000 H+ = + 1.0000 Al+++ + 1.0000 HPO4-- - log_k -7.2087 - -delta_H -96.6313 kJ/mol # Calculated enthalpy of reaction Berlinite + AlPO4 + H+ = Al+3 + HPO4-2 + log_k -7.2087 + -delta_H -96.6313 kJ/mol # Calculated enthalpy of reaction Berlinite # Enthalpy of formation: -1733.85 kJ/mol - -analytic -2.8134e+002 -9.9933e-002 1.0308e+004 1.0883e+002 1.6094e+002 + -analytic -2.8134e+2 -9.9933e-2 1.0308e+4 1.0883e+2 1.6094e+2 # -Range: 0-300 Berndtite - SnS2 = + 1.0000 S2-- + 1.0000 Sn++ - log_k -34.5393 - -delta_H 0 # Not possible to calculate enthalpy of reaction Berndtite + SnS2 = S2-2 + Sn+2 + log_k -34.5393 + -delta_H 0 # Not possible to calculate enthalpy of reaction Berndtite # Enthalpy of formation: -36.7 kcal/mol - -analytic -2.0311e+002 -7.6462e-002 -4.9879e+003 8.4082e+001 -7.7772e+001 + -analytic -2.0311e+2 -7.6462e-2 -4.9879e+3 8.4082e+1 -7.7772e+1 # -Range: 0-300 Bieberite - CoSO4:7H2O = + 1.0000 Co++ + 1.0000 SO4-- + 7.0000 H2O - log_k -2.5051 - -delta_H 11.3885 kJ/mol # Calculated enthalpy of reaction Bieberite + CoSO4:7H2O = Co+2 + SO4-2 + 7 H2O + log_k -2.5051 + -delta_H 11.3885 kJ/mol # Calculated enthalpy of reaction Bieberite # Enthalpy of formation: -2980.02 kJ/mol - -analytic -2.6405e+002 -7.2497e-002 6.6673e+003 1.0538e+002 1.0411e+002 + -analytic -2.6405e+2 -7.2497e-2 6.6673e+3 1.0538e+2 1.0411e+2 # -Range: 0-300 Birnessite - Mn8O14:5H2O +4.0000 H+ = + 3.0000 MnO4-- + 5.0000 Mn++ + 7.0000 H2O - log_k -85.5463 - -delta_H 0 # Not possible to calculate enthalpy of reaction Birnessite + Mn8O14:5H2O + 4 H+ = 3 MnO4-2 + 5 Mn+2 + 7 H2O + log_k -85.5463 + -delta_H 0 # Not possible to calculate enthalpy of reaction Birnessite # Enthalpy of formation: 0 kcal/mol Bischofite - MgCl2:6H2O = + 1.0000 Mg++ + 2.0000 Cl- + 6.0000 H2O - log_k 4.3923 - -delta_H 0 # Not possible to calculate enthalpy of reaction Bischofite + MgCl2:6H2O = Mg+2 + 2 Cl- + 6 H2O + log_k 4.3923 + -delta_H 0 # Not possible to calculate enthalpy of reaction Bischofite # Enthalpy of formation: 0 kcal/mol Bixbyite - Mn2O3 +6.0000 H+ = + 2.0000 Mn+++ + 3.0000 H2O - log_k -0.9655 - -delta_H -190.545 kJ/mol # Calculated enthalpy of reaction Bixbyite + Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O + log_k -0.9655 + -delta_H -190.545 kJ/mol # Calculated enthalpy of reaction Bixbyite # Enthalpy of formation: -958.971 kJ/mol - -analytic -1.1600e+002 -2.8056e-003 1.3418e+004 2.8639e+001 2.0941e+002 + -analytic -1.16e+2 -2.8056e-3 1.3418e+4 2.8639e+1 2.0941e+2 # -Range: 0-300 Bloedite - Na2Mg(SO4)2:4H2O = + 1.0000 Mg++ + 2.0000 Na+ + 2.0000 SO4-- + 4.0000 H2O - log_k -2.4777 - -delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite + Na2Mg(SO4)2:4H2O = Mg+2 + 2 Na+ + 2 SO4-2 + 4 H2O + log_k -2.4777 + -delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite # Enthalpy of formation: 0 kcal/mol Boehmite - AlO2H +3.0000 H+ = + 1.0000 Al+++ + 2.0000 H2O - log_k 7.5642 - -delta_H -113.282 kJ/mol # Calculated enthalpy of reaction Boehmite + AlO2H + 3 H+ = Al+3 + 2 H2O + log_k 7.5642 + -delta_H -113.282 kJ/mol # Calculated enthalpy of reaction Boehmite # Enthalpy of formation: -238.24 kcal/mol - -analytic -1.2196e+002 -3.1138e-002 8.8643e+003 4.4075e+001 1.3835e+002 + -analytic -1.2196e+2 -3.1138e-2 8.8643e+3 4.4075e+1 1.3835e+2 # -Range: 0-300 Boltwoodite - K(H3O)(UO2)SiO4 +3.0000 H+ = + 1.0000 K+ + 1.0000 SiO2 + 1.0000 UO2++ + 3.0000 H2O - log_k 14.8857 - -delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite + K(H3O)(UO2)SiO4 + 3 H+ = K+ + SiO2 + UO2+2 + 3 H2O + log_k 14.8857 + -delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite # Enthalpy of formation: 0 kcal/mol Boltwoodite-Na - Na.7K.3(H3O)(UO2)SiO4:H2O +3.0000 H+ = + 0.3000 K+ + 0.7000 Na+ + 1.0000 SiO2 + 1.0000 UO2++ + 4.0000 H2O - log_k 14.5834 - -delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite-Na + Na.7K.3(H3O)(UO2)SiO4:H2O + 3 H+ = 0.3 K+ + 0.7 Na+ + SiO2 + UO2+2 + 4 H2O + log_k 14.5834 + -delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite-Na # Enthalpy of formation: 0 kcal/mol Borax - Na2(B4O5(OH)4):8H2O +2.0000 H+ = + 2.0000 Na+ + 4.0000 B(OH)3 + 5.0000 H2O - log_k 12.0395 - -delta_H 80.5145 kJ/mol # Calculated enthalpy of reaction Borax + Na2(B4O5(OH)4):8H2O + 2 H+ = 2 Na+ + 4 B(OH)3 + 5 H2O + log_k 12.0395 + -delta_H 80.5145 kJ/mol # Calculated enthalpy of reaction Borax # Enthalpy of formation: -6288.44 kJ/mol - -analytic 7.8374e+001 1.9328e-002 -5.3279e+003 -2.1914e+001 -8.3160e+001 + -analytic 7.8374e+1 1.9328e-2 -5.3279e+3 -2.1914e+1 -8.316e+1 # -Range: 0-300 Boric_acid - B(OH)3 = + 1.0000 B(OH)3 - log_k -0.1583 - -delta_H 20.2651 kJ/mol # Calculated enthalpy of reaction Boric_acid + B(OH)3 = B(OH)3 + log_k -0.1583 + -delta_H 20.2651 kJ/mol # Calculated enthalpy of reaction Boric_acid # Enthalpy of formation: -1094.8 kJ/mol - -analytic 3.9122e+001 6.4058e-003 -2.2525e+003 -1.3592e+001 -3.5160e+001 + -analytic 3.9122e+1 6.4058e-3 -2.2525e+3 -1.3592e+1 -3.516e+1 # -Range: 0-300 Bornite - Cu5FeS4 +4.0000 H+ = + 1.0000 Cu++ + 1.0000 Fe++ + 4.0000 Cu+ + 4.0000 HS- - log_k -102.4369 - -delta_H 530.113 kJ/mol # Calculated enthalpy of reaction Bornite + Cu5FeS4 + 4 H+ = Cu+2 + Fe+2 + 4 Cu+ + 4 HS- + log_k -102.4369 + -delta_H 530.113 kJ/mol # Calculated enthalpy of reaction Bornite # Enthalpy of formation: -79.922 kcal/mol - -analytic -7.0495e+002 -2.0082e-001 -9.1376e+003 2.8004e+002 -1.4238e+002 + -analytic -7.0495e+2 -2.0082e-1 -9.1376e+3 2.8004e+2 -1.4238e+2 # -Range: 0-300 Brezinaite - Cr3S4 +4.0000 H+ = + 1.0000 Cr++ + 2.0000 Cr+++ + 4.0000 HS- - log_k 2.7883 - -delta_H -216.731 kJ/mol # Calculated enthalpy of reaction Brezinaite + Cr3S4 + 4 H+ = Cr+2 + 2 Cr+3 + 4 HS- + log_k 2.7883 + -delta_H -216.731 kJ/mol # Calculated enthalpy of reaction Brezinaite # Enthalpy of formation: -111.9 kcal/mol - -analytic -7.0528e+001 -3.6568e-002 1.0598e+004 1.9665e+001 1.8000e+002 + -analytic -7.0528e+1 -3.6568e-2 1.0598e+4 1.9665e+1 1.8e+2 # -Range: 0-200 Brochantite - Cu4(SO4)(OH)6 +6.0000 H+ = + 1.0000 SO4-- + 4.0000 Cu++ + 6.0000 H2O - log_k 15.4363 - -delta_H -163.158 kJ/mol # Calculated enthalpy of reaction Brochantite + Cu4(SO4)(OH)6 + 6 H+ = SO4-2 + 4 Cu+2 + 6 H2O + log_k 15.4363 + -delta_H -163.158 kJ/mol # Calculated enthalpy of reaction Brochantite # Enthalpy of formation: -2198.72 kJ/mol - -analytic -2.3609e+002 -3.9046e-002 1.5970e+004 8.4701e+001 2.7127e+002 + -analytic -2.3609e+2 -3.9046e-2 1.597e+4 8.4701e+1 2.7127e+2 # -Range: 0-200 Bromellite - BeO +2.0000 H+ = + 1.0000 Be++ + 1.0000 H2O - log_k 1.1309 - -delta_H -59.2743 kJ/mol # Calculated enthalpy of reaction Bromellite + BeO + 2 H+ = Be+2 + H2O + log_k 1.1309 + -delta_H -59.2743 kJ/mol # Calculated enthalpy of reaction Bromellite # Enthalpy of formation: -609.4 kJ/mol - -analytic 1.4790e+002 -4.6004e-001 -3.2577e+004 4.0273e+001 -5.0837e+002 + -analytic 1.479e+2 -4.6004e-1 -3.2577e+4 4.0273e+1 -5.0837e+2 # -Range: 0-300 Brucite - Mg(OH)2 +2.0000 H+ = + 1.0000 Mg++ + 2.0000 H2O - log_k 16.2980 - -delta_H -111.34 kJ/mol # Calculated enthalpy of reaction Brucite + Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O + log_k 16.298 + -delta_H -111.34 kJ/mol # Calculated enthalpy of reaction Brucite # Enthalpy of formation: -221.39 kcal/mol - -analytic -1.0280e+002 -1.9759e-002 9.0180e+003 3.8282e+001 1.4075e+002 + -analytic -1.028e+2 -1.9759e-2 9.018e+3 3.8282e+1 1.4075e+2 # -Range: 0-300 Brushite - CaHPO4:2H2O = + 1.0000 Ca++ + 1.0000 HPO4-- + 2.0000 H2O - log_k 6.5500 - -delta_H 0 # Not possible to calculate enthalpy of reaction Brushite + CaHPO4:2H2O = Ca+2 + HPO4-2 + 2 H2O + log_k 6.55 + -delta_H 0 # Not possible to calculate enthalpy of reaction Brushite # Enthalpy of formation: 0 kcal/mol Bunsenite - NiO +2.0000 H+ = + 1.0000 H2O + 1.0000 Ni++ - log_k 12.4719 - -delta_H -100.069 kJ/mol # Calculated enthalpy of reaction Bunsenite + NiO + 2 H+ = H2O + Ni+2 + log_k 12.4719 + -delta_H -100.069 kJ/mol # Calculated enthalpy of reaction Bunsenite # Enthalpy of formation: -57.3 kcal/mol - -analytic -8.1664e+001 -1.9796e-002 7.4064e+003 3.0385e+001 1.1559e+002 + -analytic -8.1664e+1 -1.9796e-2 7.4064e+3 3.0385e+1 1.1559e+2 # -Range: 0-300 Burkeite - Na6CO3(SO4)2 +1.0000 H+ = + 1.0000 HCO3- + 2.0000 SO4-- + 6.0000 Na+ - log_k 9.4866 - -delta_H 0 # Not possible to calculate enthalpy of reaction Burkeite + Na6CO3(SO4)2 + H+ = HCO3- + 2 SO4-2 + 6 Na+ + log_k 9.4866 + -delta_H 0 # Not possible to calculate enthalpy of reaction Burkeite # Enthalpy of formation: 0 kcal/mol C - C +1.0000 H2O +1.0000 O2 = + 1.0000 H+ + 1.0000 HCO3- - log_k 64.1735 - -delta_H -391.961 kJ/mol # Calculated enthalpy of reaction C + C + H2O + O2 = H+ + HCO3- + log_k 64.1735 + -delta_H -391.961 kJ/mol # Calculated enthalpy of reaction C # Enthalpy of formation: 0 kcal/mol - -analytic -3.5556e+001 -3.3691e-002 1.9774e+004 1.7548e+001 3.0856e+002 + -analytic -3.5556e+1 -3.3691e-2 1.9774e+4 1.7548e+1 3.0856e+2 # -Range: 0-300 Ca - Ca +2.0000 H+ +0.5000 O2 = + 1.0000 Ca++ + 1.0000 H2O - log_k 139.8465 - -delta_H -822.855 kJ/mol # Calculated enthalpy of reaction Ca + Ca + 2 H+ + 0.5 O2 = Ca+2 + H2O + log_k 139.8465 + -delta_H -822.855 kJ/mol # Calculated enthalpy of reaction Ca # Enthalpy of formation: 0 kJ/mol - -analytic -1.1328e+002 -2.6554e-002 4.7638e+004 4.1989e+001 -2.3545e+005 + -analytic -1.1328e+2 -2.6554e-2 4.7638e+4 4.1989e+1 -2.3545e+5 # -Range: 0-300 Ca-Al_Pyroxene - CaAl2SiO6 +8.0000 H+ = + 1.0000 Ca++ + 1.0000 SiO2 + 2.0000 Al+++ + 4.0000 H2O - log_k 35.9759 - -delta_H -361.548 kJ/mol # Calculated enthalpy of reaction Ca-Al_Pyroxene + CaAl2SiO6 + 8 H+ = Ca+2 + SiO2 + 2 Al+3 + 4 H2O + log_k 35.9759 + -delta_H -361.548 kJ/mol # Calculated enthalpy of reaction Ca-Al_Pyroxene # Enthalpy of formation: -783.793 kcal/mol - -analytic -1.4664e+002 -5.0409e-002 2.1045e+004 5.1318e+001 3.2843e+002 + -analytic -1.4664e+2 -5.0409e-2 2.1045e+4 5.1318e+1 3.2843e+2 # -Range: 0-300 Ca2Al2O5:8H2O - Ca2Al2O5:8H2O +10.0000 H+ = + 2.0000 Al+++ + 2.0000 Ca++ + 13.0000 H2O - log_k 59.5687 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Al2O5:8H2O + Ca2Al2O5:8H2O + 10 H+ = 2 Al+3 + 2 Ca+2 + 13 H2O + log_k 59.5687 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Al2O5:8H2O # Enthalpy of formation: 0 kcal/mol Ca2Cl2(OH)2:H2O - Ca2Cl2(OH)2:H2O +2.0000 H+ = + 2.0000 Ca++ + 2.0000 Cl- + 3.0000 H2O - log_k 26.2901 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Cl2(OH)2:H2O + Ca2Cl2(OH)2:H2O + 2 H+ = 2 Ca+2 + 2 Cl- + 3 H2O + log_k 26.2901 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Cl2(OH)2:H2O # Enthalpy of formation: 0 kcal/mol Ca2V2O7 - Ca2V2O7 +1.0000 H2O = + 2.0000 Ca++ + 2.0000 H+ + 2.0000 VO4--- - log_k -39.7129 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2V2O7 + Ca2V2O7 + H2O = 2 Ca+2 + 2 H+ + 2 VO4-3 + log_k -39.7129 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2V2O7 # Enthalpy of formation: -3083.46 kJ/mol Ca3(AsO4)2 - Ca3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Ca++ - log_k 17.8160 - -delta_H -149.956 kJ/mol # Calculated enthalpy of reaction Ca3(AsO4)2 + Ca3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Ca+2 + log_k 17.816 + -delta_H -149.956 kJ/mol # Calculated enthalpy of reaction Ca3(AsO4)2 # Enthalpy of formation: -3298.41 kJ/mol - -analytic -1.4011e+002 -4.2945e-002 1.0981e+004 5.4107e+001 1.8652e+002 + -analytic -1.4011e+2 -4.2945e-2 1.0981e+4 5.4107e+1 1.8652e+2 # -Range: 0-200 Ca3Al2O6 - Ca3Al2O6 +12.0000 H+ = + 2.0000 Al+++ + 3.0000 Ca++ + 6.0000 H2O - log_k 113.0460 - -delta_H -833.336 kJ/mol # Calculated enthalpy of reaction Ca3Al2O6 + Ca3Al2O6 + 12 H+ = 2 Al+3 + 3 Ca+2 + 6 H2O + log_k 113.046 + -delta_H -833.336 kJ/mol # Calculated enthalpy of reaction Ca3Al2O6 # Enthalpy of formation: -857.492 kcal/mol - -analytic -2.7163e+002 -5.2897e-002 5.0815e+004 9.2946e+001 8.6300e+002 + -analytic -2.7163e+2 -5.2897e-2 5.0815e+4 9.2946e+1 8.63e+2 # -Range: 0-200 Ca3V2O8 - Ca3V2O8 = + 2.0000 VO4--- + 3.0000 Ca++ - log_k -18.3234 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca3V2O8 + Ca3V2O8 = 2 VO4-3 + 3 Ca+2 + log_k -18.3234 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca3V2O8 # Enthalpy of formation: -3778.1 kJ/mol Ca4Al2Fe2O10 - Ca4Al2Fe2O10 +20.0000 H+ = + 2.0000 Al+++ + 2.0000 Fe+++ + 4.0000 Ca++ + 10.0000 H2O - log_k 140.5050 - -delta_H -1139.86 kJ/mol # Calculated enthalpy of reaction Ca4Al2Fe2O10 + Ca4Al2Fe2O10 + 20 H+ = 2 Al+3 + 2 Fe+3 + 4 Ca+2 + 10 H2O + log_k 140.505 + -delta_H -1139.86 kJ/mol # Calculated enthalpy of reaction Ca4Al2Fe2O10 # Enthalpy of formation: -1211 kcal/mol - -analytic -4.1808e+002 -8.2787e-002 7.0288e+004 1.4043e+002 1.1937e+003 + -analytic -4.1808e+2 -8.2787e-2 7.0288e+4 1.4043e+2 1.1937e+3 # -Range: 0-200 Ca4Al2O7:13H2O - Ca4Al2O7:13H2O +14.0000 H+ = + 2.0000 Al+++ + 4.0000 Ca++ + 20.0000 H2O - log_k 107.2537 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:13H2O + Ca4Al2O7:13H2O + 14 H+ = 2 Al+3 + 4 Ca+2 + 20 H2O + log_k 107.2537 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:13H2O # Enthalpy of formation: 0 kcal/mol Ca4Al2O7:19H2O - Ca4Al2O7:19H2O +14.0000 H+ = + 2.0000 Al+++ + 4.0000 Ca++ + 26.0000 H2O - log_k 103.6812 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:19H2O + Ca4Al2O7:19H2O + 14 H+ = 2 Al+3 + 4 Ca+2 + 26 H2O + log_k 103.6812 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:19H2O # Enthalpy of formation: 0 kcal/mol Ca4Cl2(OH)6:13H2O - Ca4Cl2(OH)6:13H2O +6.0000 H+ = + 2.0000 Cl- + 4.0000 Ca++ + 19.0000 H2O - log_k 68.3283 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Cl2(OH)6:13H2O + Ca4Cl2(OH)6:13H2O + 6 H+ = 2 Cl- + 4 Ca+2 + 19 H2O + log_k 68.3283 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Cl2(OH)6:13H2O # Enthalpy of formation: 0 kcal/mol CaAl2O4 - CaAl2O4 +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 4.0000 H2O - log_k 46.9541 - -delta_H -436.952 kJ/mol # Calculated enthalpy of reaction CaAl2O4 + CaAl2O4 + 8 H+ = Ca+2 + 2 Al+3 + 4 H2O + log_k 46.9541 + -delta_H -436.952 kJ/mol # Calculated enthalpy of reaction CaAl2O4 # Enthalpy of formation: -555.996 kcal/mol - -analytic -3.0378e+002 -7.9356e-002 3.0096e+004 1.1049e+002 4.6971e+002 + -analytic -3.0378e+2 -7.9356e-2 3.0096e+4 1.1049e+2 4.6971e+2 # -Range: 0-300 CaAl2O4:10H2O - CaAl2O4:10H2O +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 14.0000 H2O - log_k 37.9946 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaAl2O4:10H2O + CaAl2O4:10H2O + 8 H+ = Ca+2 + 2 Al+3 + 14 H2O + log_k 37.9946 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaAl2O4:10H2O # Enthalpy of formation: 0 kcal/mol CaAl4O7 - CaAl4O7 +14.0000 H+ = + 1.0000 Ca++ + 4.0000 Al+++ + 7.0000 H2O - log_k 68.6138 - -delta_H -718.464 kJ/mol # Calculated enthalpy of reaction CaAl4O7 + CaAl4O7 + 14 H+ = Ca+2 + 4 Al+3 + 7 H2O + log_k 68.6138 + -delta_H -718.464 kJ/mol # Calculated enthalpy of reaction CaAl4O7 # Enthalpy of formation: -951.026 kcal/mol - -analytic -3.1044e+002 -6.7078e-002 4.4566e+004 1.0085e+002 7.5689e+002 + -analytic -3.1044e+2 -6.7078e-2 4.4566e+4 1.0085e+2 7.5689e+2 # -Range: 0-200 CaSO4:0.5H2O(beta) - CaSO4:0.5H2O = + 0.5000 H2O + 1.0000 Ca++ + 1.0000 SO4-- - log_k -3.4934 - -delta_H -20.804 kJ/mol # Calculated enthalpy of reaction CaSO4:0.5H2O(beta) + CaSO4:0.5H2O = 0.5 H2O + Ca+2 + SO4-2 + log_k -3.4934 + -delta_H -20.804 kJ/mol # Calculated enthalpy of reaction CaSO4:0.5H2O(beta) # Enthalpy of formation: -1574.8 kJ/mol - -analytic -2.3054e+002 -8.2832e-002 5.9132e+003 9.3705e+001 9.2338e+001 + -analytic -2.3054e+2 -8.2832e-2 5.9132e+3 9.3705e+1 9.2338e+1 # -Range: 0-300 CaSeO3:2H2O - CaSeO3:2H2O = + 1.0000 Ca++ + 1.0000 SeO3-- + 2.0000 H2O - log_k -4.6213 - -delta_H -14.1963 kJ/mol # Calculated enthalpy of reaction CaSeO3:2H2O + CaSeO3:2H2O = Ca+2 + SeO3-2 + 2 H2O + log_k -4.6213 + -delta_H -14.1963 kJ/mol # Calculated enthalpy of reaction CaSeO3:2H2O # Enthalpy of formation: -384.741 kcal/mol - -analytic -4.1771e+001 -2.0735e-002 9.7870e+002 1.6180e+001 1.6634e+001 + -analytic -4.1771e+1 -2.0735e-2 9.787e+2 1.618e+1 1.6634e+1 # -Range: 0-200 CaSeO4 - CaSeO4 = + 1.0000 Ca++ + 1.0000 SeO4-- - log_k -3.0900 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaSeO4 + CaSeO4 = Ca+2 + SeO4-2 + log_k -3.09 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaSeO4 # Enthalpy of formation: 0 kcal/mol CaUO4 - CaUO4 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 UO2++ + 2.0000 H2O - log_k 15.9420 - -delta_H -131.46 kJ/mol # Calculated enthalpy of reaction CaUO4 + CaUO4 + 4 H+ = Ca+2 + UO2+2 + 2 H2O + log_k 15.942 + -delta_H -131.46 kJ/mol # Calculated enthalpy of reaction CaUO4 # Enthalpy of formation: -2002.3 kJ/mol - -analytic -8.7902e+001 -1.9810e-002 9.2354e+003 3.1832e+001 1.4414e+002 + -analytic -8.7902e+1 -1.981e-2 9.2354e+3 3.1832e+1 1.4414e+2 # -Range: 0-300 CaV2O6 - CaV2O6 +2.0000 H2O = + 1.0000 Ca++ + 2.0000 VO4--- + 4.0000 H+ - log_k -51.3617 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaV2O6 + CaV2O6 + 2 H2O = Ca+2 + 2 VO4-3 + 4 H+ + log_k -51.3617 + -delta_H 0 # Not possible to calculate enthalpy of reaction CaV2O6 # Enthalpy of formation: -2329.34 kJ/mol CaZrO3 - CaZrO3 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + 1.0000 Zr(OH)2++ - log_k -148.5015 - -delta_H 801.282 kJ/mol # Calculated enthalpy of reaction CaZrO3 + CaZrO3 + 4 H+ = Ca+2 + H2O + Zr(OH)2+2 + log_k -148.5015 + -delta_H 801.282 kJ/mol # Calculated enthalpy of reaction CaZrO3 # Enthalpy of formation: -650.345 kcal/mol - -analytic -7.7908e+001 -1.4388e-002 -3.9635e+004 2.6932e+001 -6.7303e+002 + -analytic -7.7908e+1 -1.4388e-2 -3.9635e+4 2.6932e+1 -6.7303e+2 # -Range: 0-200 Cadmoselite - CdSe = + 1.0000 Cd++ + 1.0000 Se-- - log_k -33.8428 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cadmoselite + CdSe = Cd+2 + Se-2 + log_k -33.8428 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cadmoselite # Enthalpy of formation: -34.6 kcal/mol - -analytic -5.3432e+001 -1.3973e-002 -5.8989e+003 1.7591e+001 -9.2031e+001 + -analytic -5.3432e+1 -1.3973e-2 -5.8989e+3 1.7591e+1 -9.2031e+1 # -Range: 0-300 Calcite - CaCO3 +1.0000 H+ = + 1.0000 Ca++ + 1.0000 HCO3- - log_k 1.8487 - -delta_H -25.7149 kJ/mol # Calculated enthalpy of reaction Calcite + CaCO3 + H+ = Ca+2 + HCO3- + log_k 1.8487 + -delta_H -25.7149 kJ/mol # Calculated enthalpy of reaction Calcite # Enthalpy of formation: -288.552 kcal/mol - -analytic -1.4978e+002 -4.8370e-002 4.8974e+003 6.0458e+001 7.6464e+001 + -analytic -1.4978e+2 -4.837e-2 4.8974e+3 6.0458e+1 7.6464e+1 # -Range: 0-300 Calomel - Hg2Cl2 = + 1.0000 Hg2++ + 2.0000 Cl- - log_k -17.8241 - -delta_H 98.0267 kJ/mol # Calculated enthalpy of reaction Calomel + Hg2Cl2 = Hg2+2 + 2 Cl- + log_k -17.8241 + -delta_H 98.0267 kJ/mol # Calculated enthalpy of reaction Calomel # Enthalpy of formation: -265.37 kJ/mol - -analytic -4.8868e+001 -2.5540e-002 -2.8439e+003 1.9475e+001 -4.8277e+001 + -analytic -4.8868e+1 -2.554e-2 -2.8439e+3 1.9475e+1 -4.8277e+1 # -Range: 0-200 Carnallite - KMgCl3:6H2O = + 1.0000 K+ + 1.0000 Mg++ + 3.0000 Cl- + 6.0000 H2O - log_k 4.2721 - -delta_H 0 # Not possible to calculate enthalpy of reaction Carnallite + KMgCl3:6H2O = K+ + Mg+2 + 3 Cl- + 6 H2O + log_k 4.2721 + -delta_H 0 # Not possible to calculate enthalpy of reaction Carnallite # Enthalpy of formation: 0 kcal/mol Carnotite - K2(UO2)2(VO4)2 = + 2.0000 K+ + 2.0000 UO2++ + 2.0000 VO4--- - log_k -56.3811 - -delta_H 0 # Not possible to calculate enthalpy of reaction Carnotite + K2(UO2)2(VO4)2 = 2 K+ + 2 UO2+2 + 2 VO4-3 + log_k -56.3811 + -delta_H 0 # Not possible to calculate enthalpy of reaction Carnotite # Enthalpy of formation: -1173.9 kJ/mol Cassiterite - SnO2 +2.0000 H+ = + 0.5000 O2 + 1.0000 H2O + 1.0000 Sn++ - log_k -46.1203 - -delta_H 280.048 kJ/mol # Calculated enthalpy of reaction Cassiterite + SnO2 + 2 H+ = 0.5 O2 + H2O + Sn+2 + log_k -46.1203 + -delta_H 280.048 kJ/mol # Calculated enthalpy of reaction Cassiterite # Enthalpy of formation: -138.8 kcal/mol - -analytic -8.9264e+001 -1.5743e-002 -1.1497e+004 3.4917e+001 -1.7937e+002 + -analytic -8.9264e+1 -1.5743e-2 -1.1497e+4 3.4917e+1 -1.7937e+2 # -Range: 0-300 Cattierite - CoS2 = + 1.0000 Co++ + 1.0000 S2-- - log_k -29.9067 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cattierite + CoS2 = Co+2 + S2-2 + log_k -29.9067 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cattierite # Enthalpy of formation: -36.589 kcal/mol - -analytic -2.1970e+002 -7.8585e-002 -1.9592e+003 8.8809e+001 -3.0507e+001 + -analytic -2.197e+2 -7.8585e-2 -1.9592e+3 8.8809e+1 -3.0507e+1 # -Range: 0-300 Cd - Cd +2.0000 H+ +0.5000 O2 = + 1.0000 Cd++ + 1.0000 H2O - log_k 56.6062 - -delta_H -355.669 kJ/mol # Calculated enthalpy of reaction Cd + Cd + 2 H+ + 0.5 O2 = Cd+2 + H2O + log_k 56.6062 + -delta_H -355.669 kJ/mol # Calculated enthalpy of reaction Cd # Enthalpy of formation: 0 kJ/mol - -analytic -7.2027e+001 -2.0250e-002 2.0474e+004 2.6814e+001 -3.2348e+004 + -analytic -7.2027e+1 -2.025e-2 2.0474e+4 2.6814e+1 -3.2348e+4 # -Range: 0-300 Cd(BO2)2 - Cd(BO2)2 +2.0000 H+ +2.0000 H2O = + 1.0000 Cd++ + 2.0000 B(OH)3 - log_k 9.8299 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(BO2)2 + Cd(BO2)2 + 2 H+ + 2 H2O = Cd+2 + 2 B(OH)3 + log_k 9.8299 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(BO2)2 # Enthalpy of formation: 0 kcal/mol Cd(IO3)2 - Cd(IO3)2 = + 1.0000 Cd++ + 2.0000 IO3- - log_k -7.5848 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(IO3)2 + Cd(IO3)2 = Cd+2 + 2 IO3- + log_k -7.5848 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(IO3)2 # Enthalpy of formation: 0 kcal/mol Cd(OH)2 - Cd(OH)2 +2.0000 H+ = + 1.0000 Cd++ + 2.0000 H2O - log_k 13.7382 - -delta_H -87.0244 kJ/mol # Calculated enthalpy of reaction Cd(OH)2 + Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O + log_k 13.7382 + -delta_H -87.0244 kJ/mol # Calculated enthalpy of reaction Cd(OH)2 # Enthalpy of formation: -560.55 kJ/mol - -analytic -7.7001e+001 -6.9251e-003 7.4684e+003 2.7380e+001 1.2685e+002 + -analytic -7.7001e+1 -6.9251e-3 7.4684e+3 2.738e+1 1.2685e+2 # -Range: 0-200 Cd(OH)Cl - Cd(OH)Cl +1.0000 H+ = + 1.0000 Cd++ + 1.0000 Cl- + 1.0000 H2O - log_k 3.5435 - -delta_H -30.3888 kJ/mol # Calculated enthalpy of reaction Cd(OH)Cl + Cd(OH)Cl + H+ = Cd+2 + Cl- + H2O + log_k 3.5435 + -delta_H -30.3888 kJ/mol # Calculated enthalpy of reaction Cd(OH)Cl # Enthalpy of formation: -498.427 kJ/mol - -analytic -4.5477e+001 -1.5809e-002 2.5333e+003 1.8279e+001 4.3035e+001 + -analytic -4.5477e+1 -1.5809e-2 2.5333e+3 1.8279e+1 4.3035e+1 # -Range: 0-200 Cd3(AsO4)2 - Cd3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Cd++ - log_k 4.0625 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(AsO4)2 + Cd3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Cd+2 + log_k 4.0625 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(AsO4)2 # Enthalpy of formation: 0 kcal/mol Cd3(PO4)2 - Cd3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Cd++ - log_k -7.8943 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(PO4)2 + Cd3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Cd+2 + log_k -7.8943 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(PO4)2 # Enthalpy of formation: 0 kcal/mol Cd3(SO4)(OH)4 - Cd3(SO4)(OH)4 +4.0000 H+ = + 1.0000 SO4-- + 3.0000 Cd++ + 4.0000 H2O - log_k 22.5735 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)(OH)4 + Cd3(SO4)(OH)4 + 4 H+ = SO4-2 + 3 Cd+2 + 4 H2O + log_k 22.5735 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)(OH)4 # Enthalpy of formation: 0 kcal/mol Cd3(SO4)2(OH)2 - Cd3(SO4)2(OH)2 +2.0000 H+ = + 2.0000 H2O + 2.0000 SO4-- + 3.0000 Cd++ - log_k 6.7180 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)2(OH)2 + Cd3(SO4)2(OH)2 + 2 H+ = 2 H2O + 2 SO4-2 + 3 Cd+2 + log_k 6.718 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)2(OH)2 # Enthalpy of formation: 0 kcal/mol CdBr2 - CdBr2 = + 1.0000 Cd++ + 2.0000 Br- - log_k -1.8470 - -delta_H -2.67548 kJ/mol # Calculated enthalpy of reaction CdBr2 + CdBr2 = Cd+2 + 2 Br- + log_k -1.847 + -delta_H -2.67548 kJ/mol # Calculated enthalpy of reaction CdBr2 # Enthalpy of formation: -316.229 kJ/mol - -analytic 1.3056e+000 -2.0628e-002 -1.3318e+003 3.0126e+000 -2.2616e+001 + -analytic 1.3056e+0 -2.0628e-2 -1.3318e+3 3.0126e+0 -2.2616e+1 # -Range: 0-200 CdBr2:4H2O - CdBr2:4H2O = + 1.0000 Cd++ + 2.0000 Br- + 4.0000 H2O - log_k -2.3378 - -delta_H 30.2812 kJ/mol # Calculated enthalpy of reaction CdBr2:4H2O + CdBr2:4H2O = Cd+2 + 2 Br- + 4 H2O + log_k -2.3378 + -delta_H 30.2812 kJ/mol # Calculated enthalpy of reaction CdBr2:4H2O # Enthalpy of formation: -1492.54 kJ/mol - -analytic -1.0038e+002 -2.1045e-002 1.6896e+003 3.9864e+001 2.8726e+001 + -analytic -1.0038e+2 -2.1045e-2 1.6896e+3 3.9864e+1 2.8726e+1 # -Range: 0-200 CdCl2 - CdCl2 = + 1.0000 Cd++ + 2.0000 Cl- - log_k -0.6474 - -delta_H -18.5391 kJ/mol # Calculated enthalpy of reaction CdCl2 + CdCl2 = Cd+2 + 2 Cl- + log_k -0.6474 + -delta_H -18.5391 kJ/mol # Calculated enthalpy of reaction CdCl2 # Enthalpy of formation: -391.518 kJ/mol - -analytic -1.5230e+001 -2.4574e-002 -8.1017e+001 8.9599e+000 -1.3702e+000 + -analytic -1.523e+1 -2.4574e-2 -8.1017e+1 8.9599e+0 -1.3702e+0 # -Range: 0-200 CdCl2(NH3)2 - CdCl2(NH3)2 = + 1.0000 Cd++ + 2.0000 Cl- + 2.0000 NH3 - log_k -8.7864 - -delta_H 63.534 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)2 + CdCl2(NH3)2 = Cd+2 + 2 Cl- + 2 NH3 + log_k -8.7864 + -delta_H 63.534 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)2 # Enthalpy of formation: -636.265 kJ/mol - -analytic -5.5283e+001 -2.1791e-002 -2.1150e+003 2.4279e+001 -3.5896e+001 + -analytic -5.5283e+1 -2.1791e-2 -2.115e+3 2.4279e+1 -3.5896e+1 # -Range: 0-200 CdCl2(NH3)4 - CdCl2(NH3)4 = + 1.0000 Cd++ + 2.0000 Cl- + 4.0000 NH3 - log_k -6.8044 - -delta_H 81.7931 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)4 + CdCl2(NH3)4 = Cd+2 + 2 Cl- + 4 NH3 + log_k -6.8044 + -delta_H 81.7931 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)4 # Enthalpy of formation: -817.198 kJ/mol - -analytic -9.5682e+001 -1.8853e-002 -8.3875e+002 3.9322e+001 -1.4210e+001 + -analytic -9.5682e+1 -1.8853e-2 -8.3875e+2 3.9322e+1 -1.421e+1 # -Range: 0-200 CdCl2(NH3)6 - CdCl2(NH3)6 = + 1.0000 Cd++ + 2.0000 Cl- + 6.0000 NH3 - log_k -4.7524 - -delta_H 97.2971 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)6 + CdCl2(NH3)6 = Cd+2 + 2 Cl- + 6 NH3 + log_k -4.7524 + -delta_H 97.2971 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)6 # Enthalpy of formation: -995.376 kJ/mol - -analytic -1.3662e+002 -1.5941e-002 5.8572e+002 5.4415e+001 9.9937e+000 + -analytic -1.3662e+2 -1.5941e-2 5.8572e+2 5.4415e+1 9.9937e+0 # -Range: 0-200 CdCl2:H2O - CdCl2:H2O = + 1.0000 Cd++ + 1.0000 H2O + 2.0000 Cl- - log_k -1.6747 - -delta_H -7.44943 kJ/mol # Calculated enthalpy of reaction CdCl2:H2O + CdCl2:H2O = Cd+2 + H2O + 2 Cl- + log_k -1.6747 + -delta_H -7.44943 kJ/mol # Calculated enthalpy of reaction CdCl2:H2O # Enthalpy of formation: -688.446 kJ/mol - -analytic -4.1097e+001 -2.4685e-002 5.2687e+002 1.8188e+001 8.9615e+000 + -analytic -4.1097e+1 -2.4685e-2 5.2687e+2 1.8188e+1 8.9615e+0 # -Range: 0-200 CdCr2O4 - CdCr2O4 +8.0000 H+ = + 1.0000 Cd++ + 2.0000 Cr+++ + 4.0000 H2O - log_k 14.9969 - -delta_H -255.676 kJ/mol # Calculated enthalpy of reaction CdCr2O4 + CdCr2O4 + 8 H+ = Cd+2 + 2 Cr+3 + 4 H2O + log_k 14.9969 + -delta_H -255.676 kJ/mol # Calculated enthalpy of reaction CdCr2O4 # Enthalpy of formation: -344.3 kcal/mol - -analytic -1.7446e+002 -9.1086e-003 1.9223e+004 5.1605e+001 3.2650e+002 + -analytic -1.7446e+2 -9.1086e-3 1.9223e+4 5.1605e+1 3.265e+2 # -Range: 0-200 CdF2 - CdF2 = + 1.0000 Cd++ + 2.0000 F- - log_k -1.1464 - -delta_H -46.064 kJ/mol # Calculated enthalpy of reaction CdF2 + CdF2 = Cd+2 + 2 F- + log_k -1.1464 + -delta_H -46.064 kJ/mol # Calculated enthalpy of reaction CdF2 # Enthalpy of formation: -700.529 kJ/mol - -analytic -3.0654e+001 -2.4790e-002 1.7893e+003 1.2482e+001 3.0395e+001 + -analytic -3.0654e+1 -2.479e-2 1.7893e+3 1.2482e+1 3.0395e+1 # -Range: 0-200 CdI2 - CdI2 = + 1.0000 Cd++ + 2.0000 I- - log_k -3.4825 - -delta_H 13.7164 kJ/mol # Calculated enthalpy of reaction CdI2 + CdI2 = Cd+2 + 2 I- + log_k -3.4825 + -delta_H 13.7164 kJ/mol # Calculated enthalpy of reaction CdI2 # Enthalpy of formation: -203.419 kJ/mol - -analytic -1.5446e+001 -2.4758e-002 -1.6422e+003 1.0041e+001 -2.7882e+001 + -analytic -1.5446e+1 -2.4758e-2 -1.6422e+3 1.0041e+1 -2.7882e+1 # -Range: 0-200 CdS - CdS +1.0000 H+ = + 1.0000 Cd++ + 1.0000 HS- - log_k -15.9095 - -delta_H 70.1448 kJ/mol # Calculated enthalpy of reaction CdS + CdS + H+ = Cd+2 + HS- + log_k -15.9095 + -delta_H 70.1448 kJ/mol # Calculated enthalpy of reaction CdS # Enthalpy of formation: -162.151 kJ/mol - -analytic -2.9492e+001 -1.5181e-002 -3.4695e+003 1.2019e+001 -5.8907e+001 + -analytic -2.9492e+1 -1.5181e-2 -3.4695e+3 1.2019e+1 -5.8907e+1 # -Range: 0-200 CdSO4 - CdSO4 = + 1.0000 Cd++ + 1.0000 SO4-- - log_k -0.1061 - -delta_H -52.1304 kJ/mol # Calculated enthalpy of reaction CdSO4 + CdSO4 = Cd+2 + SO4-2 + log_k -0.1061 + -delta_H -52.1304 kJ/mol # Calculated enthalpy of reaction CdSO4 # Enthalpy of formation: -933.369 kJ/mol - -analytic 7.7104e+000 -1.7161e-002 8.7067e+002 -2.2763e+000 1.4783e+001 + -analytic 7.7104e+0 -1.7161e-2 8.7067e+2 -2.2763e+0 1.4783e+1 # -Range: 0-200 CdSO4:2.667H2O - CdSO4:2.667H2O = + 1.0000 Cd++ + 1.0000 SO4-- + 2.6670 H2O - log_k -1.8015 - -delta_H -18.5302 kJ/mol # Calculated enthalpy of reaction CdSO4:2.667H2O + CdSO4:2.667H2O = Cd+2 + SO4-2 + 2.667 H2O + log_k -1.8015 + -delta_H -18.5302 kJ/mol # Calculated enthalpy of reaction CdSO4:2.667H2O # Enthalpy of formation: -1729.3 kJ/mol - -analytic -5.0331e+001 -1.4983e-002 2.0271e+003 1.8665e+001 3.4440e+001 + -analytic -5.0331e+1 -1.4983e-2 2.0271e+3 1.8665e+1 3.444e+1 # -Range: 0-200 CdSO4:H2O - CdSO4:H2O = + 1.0000 Cd++ + 1.0000 H2O + 1.0000 SO4-- - log_k -1.6529 - -delta_H -31.6537 kJ/mol # Calculated enthalpy of reaction CdSO4:H2O + CdSO4:H2O = Cd+2 + H2O + SO4-2 + log_k -1.6529 + -delta_H -31.6537 kJ/mol # Calculated enthalpy of reaction CdSO4:H2O # Enthalpy of formation: -1239.68 kJ/mol - -analytic -1.7142e+001 -1.7295e-002 9.9184e+002 6.9943e+000 1.6849e+001 + -analytic -1.7142e+1 -1.7295e-2 9.9184e+2 6.9943e+0 1.6849e+1 # -Range: 0-200 CdSeO3 - CdSeO3 = + 1.0000 Cd++ + 1.0000 SeO3-- - log_k -8.8086 - -delta_H -9.92156 kJ/mol # Calculated enthalpy of reaction CdSeO3 + CdSeO3 = Cd+2 + SeO3-2 + log_k -8.8086 + -delta_H -9.92156 kJ/mol # Calculated enthalpy of reaction CdSeO3 # Enthalpy of formation: -575.169 kJ/mol - -analytic 7.1762e+000 -1.8892e-002 -1.4680e+003 -2.1984e+000 -2.4932e+001 + -analytic 7.1762e+0 -1.8892e-2 -1.468e+3 -2.1984e+0 -2.4932e+1 # -Range: 0-200 CdSeO4 - CdSeO4 = + 1.0000 Cd++ + 1.0000 SeO4-- - log_k -2.2132 - -delta_H -41.9836 kJ/mol # Calculated enthalpy of reaction CdSeO4 + CdSeO4 = Cd+2 + SeO4-2 + log_k -2.2132 + -delta_H -41.9836 kJ/mol # Calculated enthalpy of reaction CdSeO4 # Enthalpy of formation: -633.063 kJ/mol - -analytic -4.9901e+000 -1.9755e-002 7.3162e+002 2.5063e+000 1.2426e+001 + -analytic -4.9901e+0 -1.9755e-2 7.3162e+2 2.5063e+0 1.2426e+1 # -Range: 0-200 CdSiO3 - CdSiO3 +2.0000 H+ = + 1.0000 Cd++ + 1.0000 H2O + 1.0000 SiO2 - log_k 7.5136 - -delta_H -50.3427 kJ/mol # Calculated enthalpy of reaction CdSiO3 + CdSiO3 + 2 H+ = Cd+2 + H2O + SiO2 + log_k 7.5136 + -delta_H -50.3427 kJ/mol # Calculated enthalpy of reaction CdSiO3 # Enthalpy of formation: -1189.09 kJ/mol - -analytic 2.6419e+002 6.2488e-002 -5.3518e+003 -1.0401e+002 -9.0973e+001 + -analytic 2.6419e+2 6.2488e-2 -5.3518e+3 -1.0401e+2 -9.0973e+1 # -Range: 0-200 Ce - Ce +3.0000 H+ +0.7500 O2 = + 1.0000 Ce+++ + 1.5000 H2O - log_k 182.9563 - -delta_H -1120.06 kJ/mol # Calculated enthalpy of reaction Ce + Ce + 3 H+ + 0.75 O2 = Ce+3 + 1.5 H2O + log_k 182.9563 + -delta_H -1120.06 kJ/mol # Calculated enthalpy of reaction Ce # Enthalpy of formation: 0 kJ/mol - -analytic -5.1017e+001 -2.6149e-002 5.8511e+004 1.8382e+001 9.1302e+002 + -analytic -5.1017e+1 -2.6149e-2 5.8511e+4 1.8382e+1 9.1302e+2 # -Range: 0-300 Ce(OH)3 - Ce(OH)3 +3.0000 H+ = + 1.0000 Ce+++ + 3.0000 H2O - log_k 19.8852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3 + Ce(OH)3 + 3 H+ = Ce+3 + 3 H2O + log_k 19.8852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3 # Enthalpy of formation: 0 kcal/mol Ce(OH)3(am) - Ce(OH)3 +3.0000 H+ = + 1.0000 Ce+++ + 3.0000 H2O - log_k 21.1852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3(am) + Ce(OH)3 + 3 H+ = Ce+3 + 3 H2O + log_k 21.1852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3(am) # Enthalpy of formation: 0 kcal/mol Ce2(CO3)3:8H2O - Ce2(CO3)3:8H2O +3.0000 H+ = + 2.0000 Ce+++ + 3.0000 HCO3- + 8.0000 H2O - log_k -4.1136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(CO3)3:8H2O + Ce2(CO3)3:8H2O + 3 H+ = 2 Ce+3 + 3 HCO3- + 8 H2O + log_k -4.1136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(CO3)3:8H2O # Enthalpy of formation: 0 kcal/mol Ce2O3 - Ce2O3 +6.0000 H+ = + 2.0000 Ce+++ + 3.0000 H2O - log_k 62.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2O3 + Ce2O3 + 6 H+ = 2 Ce+3 + 3 H2O + log_k 62.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2O3 # Enthalpy of formation: 0 kcal/mol Ce3(PO4)4 - Ce3(PO4)4 +4.0000 H+ = + 3.0000 Ce++++ + 4.0000 HPO4-- - log_k -40.8127 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(PO4)4 + Ce3(PO4)4 + 4 H+ = 3 Ce+4 + 4 HPO4-2 + log_k -40.8127 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(PO4)4 # Enthalpy of formation: 0 kcal/mol CeF3:.5H2O - CeF3:.5H2O = + 0.5000 H2O + 1.0000 Ce+++ + 3.0000 F- - log_k -18.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction CeF3:.5H2O + CeF3:.5H2O = 0.5 H2O + Ce+3 + 3 F- + log_k -18.8 + -delta_H 0 # Not possible to calculate enthalpy of reaction CeF3:.5H2O # Enthalpy of formation: 0 kcal/mol CeO2 - CeO2 +4.0000 H+ = + 1.0000 Ce++++ + 2.0000 H2O - log_k -8.1600 - -delta_H 0 # Not possible to calculate enthalpy of reaction CeO2 + CeO2 + 4 H+ = Ce+4 + 2 H2O + log_k -8.16 + -delta_H 0 # Not possible to calculate enthalpy of reaction CeO2 # Enthalpy of formation: 0 kcal/mol CePO4:10H2O - CePO4:10H2O +1.0000 H+ = + 1.0000 Ce+++ + 1.0000 HPO4-- + 10.0000 H2O - log_k -12.2782 - -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4:10H2O + CePO4:10H2O + H+ = Ce+3 + HPO4-2 + 10 H2O + log_k -12.2782 + -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4:10H2O # Enthalpy of formation: 0 kcal/mol Celadonite - KMgAlSi4O10(OH)2 +6.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 1.0000 Mg++ + 4.0000 H2O + 4.0000 SiO2 - log_k 7.4575 - -delta_H -74.3957 kJ/mol # Calculated enthalpy of reaction Celadonite + KMgAlSi4O10(OH)2 + 6 H+ = Al+3 + K+ + Mg+2 + 4 H2O + 4 SiO2 + log_k 7.4575 + -delta_H -74.3957 kJ/mol # Calculated enthalpy of reaction Celadonite # Enthalpy of formation: -1394.9 kcal/mol - -analytic -3.3097e+001 1.7989e-002 1.8919e+004 -2.1219e+000 -2.0588e+006 + -analytic -3.3097e+1 1.7989e-2 1.8919e+4 -2.1219e+0 -2.0588e+6 # -Range: 0-300 Celestite - SrSO4 = + 1.0000 SO4-- + 1.0000 Sr++ - log_k -5.6771 - -delta_H -7.40568 kJ/mol # Calculated enthalpy of reaction Celestite + SrSO4 = SO4-2 + Sr+2 + log_k -5.6771 + -delta_H -7.40568 kJ/mol # Calculated enthalpy of reaction Celestite # Enthalpy of formation: -347.3 kcal/mol - -analytic -1.9063e+002 -7.4552e-002 3.9050e+003 7.8416e+001 6.0991e+001 + -analytic -1.9063e+2 -7.4552e-2 3.905e+3 7.8416e+1 6.0991e+1 # -Range: 0-300 Cerussite - PbCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Pb++ - log_k -3.2091 - -delta_H 13.8992 kJ/mol # Calculated enthalpy of reaction Cerussite + PbCO3 + H+ = HCO3- + Pb+2 + log_k -3.2091 + -delta_H 13.8992 kJ/mol # Calculated enthalpy of reaction Cerussite # Enthalpy of formation: -168 kcal/mol - -analytic -1.2887e+002 -4.4372e-002 2.2336e+003 5.3091e+001 3.4891e+001 + -analytic -1.2887e+2 -4.4372e-2 2.2336e+3 5.3091e+1 3.4891e+1 # -Range: 0-300 Chalcanthite - CuSO4:5H2O = + 1.0000 Cu++ + 1.0000 SO4-- + 5.0000 H2O - log_k -2.6215 - -delta_H 6.57556 kJ/mol # Calculated enthalpy of reaction Chalcanthite + CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O + log_k -2.6215 + -delta_H 6.57556 kJ/mol # Calculated enthalpy of reaction Chalcanthite # Enthalpy of formation: -2279.68 kJ/mol - -analytic -1.1262e+002 -1.5544e-002 3.6176e+003 4.1420e+001 6.1471e+001 + -analytic -1.1262e+2 -1.5544e-2 3.6176e+3 4.142e+1 6.1471e+1 # -Range: 0-200 Chalcedony - SiO2 = + 1.0000 SiO2 - log_k -3.7281 - -delta_H 31.4093 kJ/mol # Calculated enthalpy of reaction Chalcedony + SiO2 = SiO2 + log_k -3.7281 + -delta_H 31.4093 kJ/mol # Calculated enthalpy of reaction Chalcedony # Enthalpy of formation: -217.282 kcal/mol - -analytic -9.0068e+000 9.3241e-003 4.0535e+003 -1.0830e+000 -7.5077e+005 + -analytic -9.0068e+0 9.3241e-3 4.0535e+3 -1.083e+0 -7.5077e+5 # -Range: 0-300 Chalcocite - Cu2S +1.0000 H+ = + 1.0000 HS- + 2.0000 Cu+ - log_k -34.7342 - -delta_H 206.748 kJ/mol # Calculated enthalpy of reaction Chalcocite + Cu2S + H+ = HS- + 2 Cu+ + log_k -34.7342 + -delta_H 206.748 kJ/mol # Calculated enthalpy of reaction Chalcocite # Enthalpy of formation: -19 kcal/mol - -analytic -1.3703e+002 -4.0727e-002 -7.1694e+003 5.5963e+001 -1.1183e+002 + -analytic -1.3703e+2 -4.0727e-2 -7.1694e+3 5.5963e+1 -1.1183e+2 # -Range: 0-300 Chalcocyanite - CuSO4 = + 1.0000 Cu++ + 1.0000 SO4-- - log_k 2.9239 - -delta_H -72.5128 kJ/mol # Calculated enthalpy of reaction Chalcocyanite + CuSO4 = Cu+2 + SO4-2 + log_k 2.9239 + -delta_H -72.5128 kJ/mol # Calculated enthalpy of reaction Chalcocyanite # Enthalpy of formation: -771.4 kJ/mol - -analytic 5.8173e+000 -1.6933e-002 2.0097e+003 -1.8583e+000 3.4126e+001 + -analytic 5.8173e+0 -1.6933e-2 2.0097e+3 -1.8583e+0 3.4126e+1 # -Range: 0-200 Chalcopyrite - CuFeS2 +2.0000 H+ = + 1.0000 Cu++ + 1.0000 Fe++ + 2.0000 HS- - log_k -32.5638 - -delta_H 127.206 kJ/mol # Calculated enthalpy of reaction Chalcopyrite + CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS- + log_k -32.5638 + -delta_H 127.206 kJ/mol # Calculated enthalpy of reaction Chalcopyrite # Enthalpy of formation: -44.453 kcal/mol - -analytic -3.1575e+002 -9.8947e-002 8.3400e+002 1.2522e+002 1.3106e+001 + -analytic -3.1575e+2 -9.8947e-2 8.34e+2 1.2522e+2 1.3106e+1 # -Range: 0-300 Chamosite-7A - Fe2Al2SiO5(OH)4 +10.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 2.0000 Fe++ + 7.0000 H2O - log_k 32.8416 - -delta_H -364.213 kJ/mol # Calculated enthalpy of reaction Chamosite-7A + Fe2Al2SiO5(OH)4 + 10 H+ = SiO2 + 2 Al+3 + 2 Fe+2 + 7 H2O + log_k 32.8416 + -delta_H -364.213 kJ/mol # Calculated enthalpy of reaction Chamosite-7A # Enthalpy of formation: -902.407 kcal/mol - -analytic -2.5581e+002 -7.0890e-002 2.4619e+004 9.1789e+001 3.8424e+002 + -analytic -2.5581e+2 -7.089e-2 2.4619e+4 9.1789e+1 3.8424e+2 # -Range: 0-300 Chlorargyrite - AgCl = + 1.0000 Ag+ + 1.0000 Cl- - log_k -9.7453 - -delta_H 65.739 kJ/mol # Calculated enthalpy of reaction Chlorargyrite + AgCl = Ag+ + Cl- + log_k -9.7453 + -delta_H 65.739 kJ/mol # Calculated enthalpy of reaction Chlorargyrite # Enthalpy of formation: -30.37 kcal/mol - -analytic -9.6834e+001 -3.4624e-002 -1.1820e+003 4.0962e+001 -1.8415e+001 + -analytic -9.6834e+1 -3.4624e-2 -1.182e+3 4.0962e+1 -1.8415e+1 # -Range: 0-300 Chloromagnesite - MgCl2 = + 1.0000 Mg++ + 2.0000 Cl- - log_k 21.8604 - -delta_H -158.802 kJ/mol # Calculated enthalpy of reaction Chloromagnesite + MgCl2 = Mg+2 + 2 Cl- + log_k 21.8604 + -delta_H -158.802 kJ/mol # Calculated enthalpy of reaction Chloromagnesite # Enthalpy of formation: -641.317 kJ/mol - -analytic -2.3640e+002 -8.2017e-002 1.3480e+004 9.5963e+001 2.1042e+002 + -analytic -2.364e+2 -8.2017e-2 1.348e+4 9.5963e+1 2.1042e+2 # -Range: 0-300 Chromite - FeCr2O4 +8.0000 H+ = + 1.0000 Fe++ + 2.0000 Cr+++ + 4.0000 H2O - log_k 15.1685 - -delta_H -267.755 kJ/mol # Calculated enthalpy of reaction Chromite + FeCr2O4 + 8 H+ = Fe+2 + 2 Cr+3 + 4 H2O + log_k 15.1685 + -delta_H -267.755 kJ/mol # Calculated enthalpy of reaction Chromite # Enthalpy of formation: -1444.83 kJ/mol - -analytic -1.9060e+002 -2.5695e-002 1.9465e+004 5.9865e+001 3.0379e+002 + -analytic -1.906e+2 -2.5695e-2 1.9465e+4 5.9865e+1 3.0379e+2 # -Range: 0-300 Chrysocolla - CuSiH4O5 +2.0000 H+ = + 1.0000 Cu++ + 1.0000 SiO2 + 3.0000 H2O - log_k 6.2142 - -delta_H 0 # Not possible to calculate enthalpy of reaction Chrysocolla + CuSiH4O5 + 2 H+ = Cu+2 + SiO2 + 3 H2O + log_k 6.2142 + -delta_H 0 # Not possible to calculate enthalpy of reaction Chrysocolla # Enthalpy of formation: 0 kcal/mol Chrysotile - Mg3Si2O5(OH)4 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 Mg++ + 5.0000 H2O - log_k 31.1254 - -delta_H -218.041 kJ/mol # Calculated enthalpy of reaction Chrysotile + Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O + log_k 31.1254 + -delta_H -218.041 kJ/mol # Calculated enthalpy of reaction Chrysotile # Enthalpy of formation: -1043.12 kcal/mol - -analytic -9.2462e+001 -1.1359e-002 1.8312e+004 2.9289e+001 -6.2342e+005 + -analytic -9.2462e+1 -1.1359e-2 1.8312e+4 2.9289e+1 -6.2342e+5 # -Range: 0-300 Cinnabar - HgS +1.0000 H+ = + 1.0000 HS- + 1.0000 Hg++ - log_k -38.9666 - -delta_H 207.401 kJ/mol # Calculated enthalpy of reaction Cinnabar + HgS + H+ = HS- + Hg+2 + log_k -38.9666 + -delta_H 207.401 kJ/mol # Calculated enthalpy of reaction Cinnabar # Enthalpy of formation: -12.75 kcal/mol - -analytic -1.5413e+002 -4.6846e-002 -6.9806e+003 6.1639e+001 -1.0888e+002 + -analytic -1.5413e+2 -4.6846e-2 -6.9806e+3 6.1639e+1 -1.0888e+2 # -Range: 0-300 Claudetite - As2O3 +3.0000 H2O = + 2.0000 H+ + 2.0000 H2AsO3- - log_k -19.7647 - -delta_H 82.3699 kJ/mol # Calculated enthalpy of reaction Claudetite + As2O3 + 3 H2O = 2 H+ + 2 H2AsO3- + log_k -19.7647 + -delta_H 82.3699 kJ/mol # Calculated enthalpy of reaction Claudetite # Enthalpy of formation: -654.444 kJ/mol - -analytic -1.4164e+002 -6.3704e-002 -2.1679e+003 5.9856e+001 -3.3787e+001 + -analytic -1.4164e+2 -6.3704e-2 -2.1679e+3 5.9856e+1 -3.3787e+1 # -Range: 0-300 Clausthalite - PbSe = + 1.0000 Pb++ + 1.0000 Se-- - log_k -36.2531 - -delta_H 0 # Not possible to calculate enthalpy of reaction Clausthalite + PbSe = Pb+2 + Se-2 + log_k -36.2531 + -delta_H 0 # Not possible to calculate enthalpy of reaction Clausthalite # Enthalpy of formation: -102.9 kJ/mol - -analytic -2.6473e+001 -1.0666e-002 -8.5540e+003 8.9226e+000 -1.3347e+002 + -analytic -2.6473e+1 -1.0666e-2 -8.554e+3 8.9226e+0 -1.3347e+2 # -Range: 0-300 Clinochalcomenite - CuSeO3:2H2O = + 1.0000 Cu++ + 1.0000 SeO3-- + 2.0000 H2O - log_k -6.7873 - -delta_H -31.6645 kJ/mol # Calculated enthalpy of reaction Clinochalcomenite + CuSeO3:2H2O = Cu+2 + SeO3-2 + 2 H2O + log_k -6.7873 + -delta_H -31.6645 kJ/mol # Calculated enthalpy of reaction Clinochalcomenite # Enthalpy of formation: -235.066 kcal/mol - -analytic -4.6465e+001 -1.8071e-002 2.0307e+003 1.5455e+001 3.4499e+001 + -analytic -4.6465e+1 -1.8071e-2 2.0307e+3 1.5455e+1 3.4499e+1 # -Range: 0-200 Clinochlore-14A - Mg5Al2Si3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Mg++ + 12.0000 H2O - log_k 67.2391 - -delta_H -612.379 kJ/mol # Calculated enthalpy of reaction Clinochlore-14A + Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O + log_k 67.2391 + -delta_H -612.379 kJ/mol # Calculated enthalpy of reaction Clinochlore-14A # Enthalpy of formation: -2116.96 kcal/mol - -analytic -2.0441e+002 -6.2268e-002 3.5388e+004 6.9239e+001 5.5225e+002 + -analytic -2.0441e+2 -6.2268e-2 3.5388e+4 6.9239e+1 5.5225e+2 # -Range: 0-300 Clinochlore-7A - Mg5Al2Si3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Mg++ + 12.0000 H2O - log_k 70.6124 - -delta_H -628.14 kJ/mol # Calculated enthalpy of reaction Clinochlore-7A + Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O + log_k 70.6124 + -delta_H -628.14 kJ/mol # Calculated enthalpy of reaction Clinochlore-7A # Enthalpy of formation: -2113.2 kcal/mol - -analytic -2.1644e+002 -6.4187e-002 3.6548e+004 7.4123e+001 5.7037e+002 + -analytic -2.1644e+2 -6.4187e-2 3.6548e+4 7.4123e+1 5.7037e+2 # -Range: 0-300 Clinoptilolite # Na.954K.543Ca.761Mg.124Sr.036Ba.062Mn.002Al3.45F +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 14.5330 SiO2 17.8560 H2O - Na.954K.543Ca.761Mg.124Sr.036Ba.062Mn.002Al3.45Fe.017Si14.5330O46.922H21.844 +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 14.5330 SiO2 + 17.8560 H2O - log_k -9.7861 - -delta_H -20.8784 kJ/mol # Calculated enthalpy of reaction Clinoptilolite + Na.954K.543Ca.761Mg.124Sr.036Ba.062Mn.002Al3.45Fe.017Si14.533O46.922H21.844 + 13.868 H+ = 0.002 Mn+2 + 0.017 Fe+3 + 0.036 Sr+2 + 0.062 Ba+2 + 0.124 Mg+2 + 0.543 K+ + 0.761 Ca+2 + 0.954 Na+ + 3.45 Al+3 + 14.533 SiO2 + 17.856 H2O + log_k -9.7861 + -delta_H -20.8784 kJ/mol # Calculated enthalpy of reaction Clinoptilolite # Enthalpy of formation: -20587.8 kJ/mol - -analytic -1.3213e+000 6.4960e-002 5.0630e+004 -4.6120e+001 -7.4699e+006 + -analytic -1.3213e+0 6.496e-2 5.063e+4 -4.612e+1 -7.4699e+6 # -Range: 0-300 Clinoptilolite-Ca - Ca1.7335Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 17.8560 H2O - log_k -7.0095 - -delta_H -74.6745 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Ca + Ca1.7335Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Ca+2 + 3.45 Al+3 + 14.533 SiO2 + 17.856 H2O + log_k -7.0095 + -delta_H -74.6745 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Ca # Enthalpy of formation: -4919.84 kcal/mol - -analytic -4.4820e+001 5.3696e-002 5.4878e+004 -3.1459e+001 -7.5491e+006 + -analytic -4.482e+1 5.3696e-2 5.4878e+4 -3.1459e+1 -7.5491e+6 # -Range: 0-300 Clinoptilolite-Cs - Cs3.467Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 14.5330 SiO2 + 17.8560 H2O - log_k -13.0578 - -delta_H 96.9005 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Cs + Cs3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Cs+ + 14.533 SiO2 + 17.856 H2O + log_k -13.0578 + -delta_H 96.9005 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Cs # Enthalpy of formation: -4949.65 kcal/mol - -analytic -8.4746e+000 7.1997e-002 4.9675e+004 -4.1406e+001 -8.0632e+006 + -analytic -8.4746e+0 7.1997e-2 4.9675e+4 -4.1406e+1 -8.0632e+6 # -Range: 0-300 Clinoptilolite-K - K3.467Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.5330 SiO2 + 17.8560 H2O - log_k -10.9485 - -delta_H 67.4862 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-K + K3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 14.533 SiO2 + 17.856 H2O + log_k -10.9485 + -delta_H 67.4862 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-K # Enthalpy of formation: -4937.77 kcal/mol - -analytic 1.1697e+001 6.9480e-002 4.7718e+004 -4.7442e+001 -7.6907e+006 + -analytic 1.1697e+1 6.948e-2 4.7718e+4 -4.7442e+1 -7.6907e+6 # -Range: 0-300 Clinoptilolite-NH4 - (NH4)3.467Al3.45Fe.017Si14.533O36:10.922H2O +10.4010 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 NH3 + 14.5330 SiO2 + 17.8560 H2O - log_k -42.4791 - -delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-NH4 + (NH4)3.467Al3.45Fe.017Si14.533O36:10.922H2O + 10.401 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 NH3 + 14.533 SiO2 + 17.856 H2O + log_k -42.4791 + -delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-NH4 # Enthalpy of formation: 0 kcal/mol Clinoptilolite-Na - Na3.467Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8560 H2O - log_k -7.1363 - -delta_H 2.32824 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Na + Na3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Na+ + 14.533 SiO2 + 17.856 H2O + log_k -7.1363 + -delta_H 2.32824 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Na # Enthalpy of formation: -4912.36 kcal/mol - -analytic -3.4572e+001 6.8377e-002 5.1962e+004 -3.3426e+001 -7.5586e+006 + -analytic -3.4572e+1 6.8377e-2 5.1962e+4 -3.3426e+1 -7.5586e+6 # -Range: 0-300 Clinoptilolite-Sr - Sr1.7335Al3.45Fe.017Si14.533O36:10.922H2O +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 17.8560 H2O - log_k -7.1491 - -delta_H -66.2129 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Sr + Sr1.7335Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Sr+2 + 3.45 Al+3 + 14.533 SiO2 + 17.856 H2O + log_k -7.1491 + -delta_H -66.2129 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Sr # Enthalpy of formation: -4925.1 kcal/mol - -analytic 3.2274e+001 6.7050e-002 5.0880e+004 -5.9597e+001 -7.3876e+006 + -analytic 3.2274e+1 6.705e-2 5.088e+4 -5.9597e+1 -7.3876e+6 # -Range: 0-300 Clinoptilolite-dehy # Sr.036Mg.124Ca.761Mn.002Ba.062K.543Na.954Al3.45F +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 6.9340 H2O 14.5330 SiO2 - Sr.036Mg.124Ca.761Mn.002Ba.062K.543Na.954Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 6.9340 H2O + 14.5330 SiO2 - log_k 25.8490 - -delta_H -276.592 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy + Sr.036Mg.124Ca.761Mn.002Ba.062K.543Na.954Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.002 Mn+2 + 0.017 Fe+3 + 0.036 Sr+2 + 0.062 Ba+2 + 0.124 Mg+2 + 0.543 K+ + 0.761 Ca+2 + 0.954 Na+ + 3.45 Al+3 + 6.934 H2O + 14.533 SiO2 + log_k 25.849 + -delta_H -276.592 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy # Enthalpy of formation: -17210.2 kJ/mol - -analytic -2.0505e+002 6.0155e-002 8.2682e+004 1.5333e+001 -9.1369e+006 + -analytic -2.0505e+2 6.0155e-2 8.2682e+4 1.5333e+1 -9.1369e+6 # -Range: 0-300 Clinoptilolite-dehy-Ca - Ca1.7335Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 6.9340 H2O + 14.5330 SiO2 - log_k 28.6255 - -delta_H -329.278 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Ca + Ca1.7335Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 1.7335 Ca+2 + 3.45 Al+3 + 6.934 H2O + 14.533 SiO2 + log_k 28.6255 + -delta_H -329.278 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Ca # Enthalpy of formation: -4112.83 kcal/mol - -analytic -1.2948e+002 6.5698e-002 8.0229e+004 -1.2812e+001 -8.8320e+006 + -analytic -1.2948e+2 6.5698e-2 8.0229e+4 -1.2812e+1 -8.832e+6 # -Range: 0-300 Clinoptilolite-dehy-Cs - Cs3.467Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 6.9340 H2O + 14.5330 SiO2 - log_k 22.5771 - -delta_H -164.837 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Cs + Cs3.467Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Cs+ + 6.934 H2O + 14.533 SiO2 + log_k 22.5771 + -delta_H -164.837 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Cs # Enthalpy of formation: -4140.93 kcal/mol - -analytic -1.2852e+002 7.9047e-002 7.7262e+004 -1.0422e+001 -9.4504e+006 + -analytic -1.2852e+2 7.9047e-2 7.7262e+4 -1.0422e+1 -9.4504e+6 # -Range: 0-300 Clinoptilolite-dehy-K - K3.467Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 6.9340 H2O + 14.5330 SiO2 - log_k 24.6865 - -delta_H -191.289 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-K + K3.467Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 6.934 H2O + 14.533 SiO2 + log_k 24.6865 + -delta_H -191.289 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-K # Enthalpy of formation: -4129.76 kcal/mol - -analytic -1.2241e+002 7.4761e-002 7.6067e+004 -1.1315e+001 -9.1389e+006 + -analytic -1.2241e+2 7.4761e-2 7.6067e+4 -1.1315e+1 -9.1389e+6 # -Range: 0-300 Clinoptilolite-dehy-NH4 - (NH4)3.467Al3.45Fe.017Si14.533O36 +10.4010 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 NH3 + 6.9340 H2O + 14.5330 SiO2 - log_k -6.8441 - -delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-dehy-NH4 + (NH4)3.467Al3.45Fe.017Si14.533O36 + 10.401 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 NH3 + 6.934 H2O + 14.533 SiO2 + log_k -6.8441 + -delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-dehy-NH4 # Enthalpy of formation: 0 kcal/mol Clinoptilolite-dehy-Na - Na3.467Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 6.9340 H2O + 14.5330 SiO2 - log_k 28.4987 - -delta_H -253.798 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Na + Na3.467Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Na+ + 6.934 H2O + 14.533 SiO2 + log_k 28.4987 + -delta_H -253.798 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Na # Enthalpy of formation: -4104.98 kcal/mol - -analytic -1.4386e+002 7.6846e-002 7.8723e+004 -5.9741e+000 -8.9159e+006 + -analytic -1.4386e+2 7.6846e-2 7.8723e+4 -5.9741e+0 -8.9159e+6 # -Range: 0-300 Clinoptilolite-dehy-Sr - Sr1.7335Al3.45Fe.017Si14.533O36 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 6.9340 H2O + 14.5330 SiO2 - log_k 28.4859 - -delta_H -321.553 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Sr + Sr1.7335Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 1.7335 Sr+2 + 3.45 Al+3 + 6.934 H2O + 14.533 SiO2 + log_k 28.4859 + -delta_H -321.553 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Sr # Enthalpy of formation: -4117.92 kcal/mol - -analytic -1.8410e+002 6.0457e-002 8.3626e+004 6.4304e+000 -9.0962e+006 + -analytic -1.841e+2 6.0457e-2 8.3626e+4 6.4304e+0 -9.0962e+6 # -Range: 0-300 Clinoptilolite-hy-Ca # Ca1.7335Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 18.5790 H2O - Ca1.7335Al3.45Fe.017Si14.533O36:11.645H2O +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 18.5790 H2O - log_k -7.0108 - -delta_H -65.4496 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Ca + Ca1.7335Al3.45Fe.017Si14.533O36:11.645H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Ca+2 + 3.45 Al+3 + 14.533 SiO2 + 18.579 H2O + log_k -7.0108 + -delta_H -65.4496 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Ca # Enthalpy of formation: -4971.44 kcal/mol - -analytic 8.6833e+001 7.1520e-002 4.6854e+004 -7.8023e+001 -7.0900e+006 + -analytic 8.6833e+1 7.152e-2 4.6854e+4 -7.8023e+1 -7.09e+6 # -Range: 0-300 Clinoptilolite-hy-Cs # Cs3.467Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 13.1640 H2O + 14.5330 SiO2 - Cs3.467Al3.45Fe.017Si14.533O36:6.23H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 13.1640 H2O + 14.5330 SiO2 - log_k -13.0621 - -delta_H 44.6397 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Cs + Cs3.467Al3.45Fe.017Si14.533O36:6.23H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Cs+ + 13.164 H2O + 14.533 SiO2 + log_k -13.0621 + -delta_H 44.6397 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Cs # Enthalpy of formation: -4616.61 kcal/mol - -analytic -2.3362e+001 7.4922e-002 5.4544e+004 -4.1092e+001 -8.3387e+006 + -analytic -2.3362e+1 7.4922e-2 5.4544e+4 -4.1092e+1 -8.3387e+6 # -Range: 0-300 Clinoptilolite-hy-K # K3.467Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.4330 H2O + 14.5330 SiO2 - K3.467Al3.45Fe.017Si14.533O36:7.499H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.4330 H2O + 14.5330 SiO2 - log_k -10.9523 - -delta_H 29.5879 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-K + K3.467Al3.45Fe.017Si14.533O36:7.499H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 14.433 H2O + 14.533 SiO2 + log_k -10.9523 + -delta_H 29.5879 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-K # Enthalpy of formation: -4694.86 kcal/mol - -analytic 1.6223e+001 7.3919e-002 5.0447e+004 -5.2790e+001 -7.8484e+006 + -analytic 1.6223e+1 7.3919e-2 5.0447e+4 -5.279e+1 -7.8484e+6 # -Range: 0-300 Clinoptilolite-hy-Na # Na3.467Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8110 H2O - Na3.467Al3.45Fe.017Si14.533O36:10.877H2O +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8110 H2O - log_k -7.1384 - -delta_H 1.88166 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Na + Na3.467Al3.45Fe.017Si14.533O36:10.877H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Na+ + 14.533 SiO2 + 17.811 H2O + log_k -7.1384 + -delta_H 1.88166 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Na # Enthalpy of formation: -4909.18 kcal/mol - -analytic -8.4189e+000 7.2018e-002 5.0501e+004 -4.2851e+001 -7.4714e+006 + -analytic -8.4189e+0 7.2018e-2 5.0501e+4 -4.2851e+1 -7.4714e+6 # -Range: 0-300 Clinoptilolite-hy-Sr # Sr1.7335Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 20.8270 H2O - Sr1.7335Al3.45Fe.017Si14.533O36:13.893H2O +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 20.8270 H2O - log_k -7.1498 - -delta_H -31.6858 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Sr + Sr1.7335Al3.45Fe.017Si14.533O36:13.893H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Sr+2 + 3.45 Al+3 + 14.533 SiO2 + 20.827 H2O + log_k -7.1498 + -delta_H -31.6858 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Sr # Enthalpy of formation: -5136.33 kcal/mol - -analytic 1.0742e-001 5.9065e-002 4.9985e+004 -4.4648e+001 -7.3382e+006 + -analytic 1.0742e-1 5.9065e-2 4.9985e+4 -4.4648e+1 -7.3382e+6 # -Range: 0-300 Clinozoisite - Ca2Al3Si3O12(OH) +13.0000 H+ = + 2.0000 Ca++ + 3.0000 Al+++ + 3.0000 SiO2 + 7.0000 H2O - log_k 43.2569 - -delta_H -457.755 kJ/mol # Calculated enthalpy of reaction Clinozoisite + Ca2Al3Si3O12(OH) + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O + log_k 43.2569 + -delta_H -457.755 kJ/mol # Calculated enthalpy of reaction Clinozoisite # Enthalpy of formation: -1643.78 kcal/mol - -analytic -2.8690e+001 -3.7056e-002 2.2770e+004 3.7880e+000 -2.5834e+005 + -analytic -2.869e+1 -3.7056e-2 2.277e+4 3.788e+0 -2.5834e+5 # -Range: 0-300 Co - Co +2.0000 H+ +0.5000 O2 = + 1.0000 Co++ + 1.0000 H2O - log_k 52.5307 - -delta_H -337.929 kJ/mol # Calculated enthalpy of reaction Co + Co + 2 H+ + 0.5 O2 = Co+2 + H2O + log_k 52.5307 + -delta_H -337.929 kJ/mol # Calculated enthalpy of reaction Co # Enthalpy of formation: 0 kJ/mol - -analytic -6.2703e+001 -2.0172e-002 1.8888e+004 2.3391e+001 2.9474e+002 + -analytic -6.2703e+1 -2.0172e-2 1.8888e+4 2.3391e+1 2.9474e+2 # -Range: 0-300 Co(NO3)2 - Co(NO3)2 = + 1.0000 Co++ + 2.0000 NO3- - log_k 8.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co(NO3)2 + Co(NO3)2 = Co+2 + 2 NO3- + log_k 8 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(NO3)2 # Enthalpy of formation: 0 kcal/mol Co(OH)2 - Co(OH)2 +2.0000 H+ = + 1.0000 Co++ + 2.0000 H2O - log_k 12.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2 + Co(OH)2 + 2 H+ = Co+2 + 2 H2O + log_k 12.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2 # Enthalpy of formation: 0 kcal/mol Co2SiO4 - Co2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Co++ + 2.0000 H2O - log_k 6.6808 - -delta_H -88.6924 kJ/mol # Calculated enthalpy of reaction Co2SiO4 + Co2SiO4 + 4 H+ = SiO2 + 2 Co+2 + 2 H2O + log_k 6.6808 + -delta_H -88.6924 kJ/mol # Calculated enthalpy of reaction Co2SiO4 # Enthalpy of formation: -353.011 kcal/mol - -analytic -3.9978e+000 -3.7985e-003 5.1554e+003 -1.5033e+000 -1.6100e+005 + -analytic -3.9978e+0 -3.7985e-3 5.1554e+3 -1.5033e+0 -1.61e+5 # -Range: 0-300 Co3(AsO4)2 - Co3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Co++ - log_k 8.5318 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co3(AsO4)2 + Co3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Co+2 + log_k 8.5318 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co3(AsO4)2 # Enthalpy of formation: 0 kcal/mol Co3(PO4)2 - Co3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Co++ - log_k -10.0123 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co3(PO4)2 + Co3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Co+2 + log_k -10.0123 + -delta_H 0 # Not possible to calculate enthalpy of reaction Co3(PO4)2 # Enthalpy of formation: 0 kcal/mol CoCl2 - CoCl2 = + 1.0000 Co++ + 2.0000 Cl- - log_k 8.2641 - -delta_H -79.5949 kJ/mol # Calculated enthalpy of reaction CoCl2 + CoCl2 = Co+2 + 2 Cl- + log_k 8.2641 + -delta_H -79.5949 kJ/mol # Calculated enthalpy of reaction CoCl2 # Enthalpy of formation: -312.722 kJ/mol - -analytic -2.2386e+002 -8.0936e-002 8.8631e+003 9.1528e+001 1.3837e+002 + -analytic -2.2386e+2 -8.0936e-2 8.8631e+3 9.1528e+1 1.3837e+2 # -Range: 0-300 CoCl2:2H2O - CoCl2:2H2O = + 1.0000 Co++ + 2.0000 Cl- + 2.0000 H2O - log_k 4.6661 - -delta_H -40.7876 kJ/mol # Calculated enthalpy of reaction CoCl2:2H2O + CoCl2:2H2O = Co+2 + 2 Cl- + 2 H2O + log_k 4.6661 + -delta_H -40.7876 kJ/mol # Calculated enthalpy of reaction CoCl2:2H2O # Enthalpy of formation: -923.206 kJ/mol - -analytic -5.6411e+001 -2.3390e-002 3.0519e+003 2.3361e+001 5.1845e+001 + -analytic -5.6411e+1 -2.339e-2 3.0519e+3 2.3361e+1 5.1845e+1 # -Range: 0-200 CoCl2:6H2O - CoCl2:6H2O = + 1.0000 Co++ + 2.0000 Cl- + 6.0000 H2O - log_k 2.6033 - -delta_H 8.32709 kJ/mol # Calculated enthalpy of reaction CoCl2:6H2O + CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O + log_k 2.6033 + -delta_H 8.32709 kJ/mol # Calculated enthalpy of reaction CoCl2:6H2O # Enthalpy of formation: -2115.67 kJ/mol - -analytic -1.5066e+002 -2.2132e-002 5.0591e+003 5.7743e+001 8.5962e+001 + -analytic -1.5066e+2 -2.2132e-2 5.0591e+3 5.7743e+1 8.5962e+1 # -Range: 0-200 CoF2 - CoF2 = + 1.0000 Co++ + 2.0000 F- - log_k -5.1343 - -delta_H -36.6708 kJ/mol # Calculated enthalpy of reaction CoF2 + CoF2 = Co+2 + 2 F- + log_k -5.1343 + -delta_H -36.6708 kJ/mol # Calculated enthalpy of reaction CoF2 # Enthalpy of formation: -692.182 kJ/mol - -analytic -2.5667e+002 -8.4071e-002 7.6256e+003 1.0143e+002 1.1907e+002 + -analytic -2.5667e+2 -8.4071e-2 7.6256e+3 1.0143e+2 1.1907e+2 # -Range: 0-300 CoF3 - CoF3 = + 1.0000 Co+++ + 3.0000 F- - log_k -4.9558 - -delta_H -103.136 kJ/mol # Calculated enthalpy of reaction CoF3 + CoF3 = Co+3 + 3 F- + log_k -4.9558 + -delta_H -103.136 kJ/mol # Calculated enthalpy of reaction CoF3 # Enthalpy of formation: -193.8 kcal/mol - -analytic -3.7854e+002 -1.2911e-001 1.3215e+004 1.4859e+002 2.0632e+002 + -analytic -3.7854e+2 -1.2911e-1 1.3215e+4 1.4859e+2 2.0632e+2 # -Range: 0-300 CoFe2O4 - CoFe2O4 +8.0000 H+ = + 1.0000 Co++ + 2.0000 Fe+++ + 4.0000 H2O - log_k 0.8729 - -delta_H -160.674 kJ/mol # Calculated enthalpy of reaction CoFe2O4 + CoFe2O4 + 8 H+ = Co+2 + 2 Fe+3 + 4 H2O + log_k 0.8729 + -delta_H -160.674 kJ/mol # Calculated enthalpy of reaction CoFe2O4 # Enthalpy of formation: -272.466 kcal/mol - -analytic -3.0149e+002 -7.9159e-002 1.5683e+004 1.1046e+002 2.4480e+002 + -analytic -3.0149e+2 -7.9159e-2 1.5683e+4 1.1046e+2 2.448e+2 # -Range: 0-300 CoHPO4 - CoHPO4 = + 1.0000 Co++ + 1.0000 HPO4-- - log_k -6.7223 - -delta_H 0 # Not possible to calculate enthalpy of reaction CoHPO4 + CoHPO4 = Co+2 + HPO4-2 + log_k -6.7223 + -delta_H 0 # Not possible to calculate enthalpy of reaction CoHPO4 # Enthalpy of formation: 0 kcal/mol CoO - CoO +2.0000 H+ = + 1.0000 Co++ + 1.0000 H2O - log_k 13.5553 - -delta_H -106.05 kJ/mol # Calculated enthalpy of reaction CoO + CoO + 2 H+ = Co+2 + H2O + log_k 13.5553 + -delta_H -106.05 kJ/mol # Calculated enthalpy of reaction CoO # Enthalpy of formation: -237.946 kJ/mol - -analytic -8.4424e+001 -1.9457e-002 7.8616e+003 3.1281e+001 1.2270e+002 + -analytic -8.4424e+1 -1.9457e-2 7.8616e+3 3.1281e+1 1.227e+2 # -Range: 0-300 CoS - CoS +1.0000 H+ = + 1.0000 Co++ + 1.0000 HS- - log_k -7.3740 - -delta_H 10.1755 kJ/mol # Calculated enthalpy of reaction CoS + CoS + H+ = Co+2 + HS- + log_k -7.374 + -delta_H 10.1755 kJ/mol # Calculated enthalpy of reaction CoS # Enthalpy of formation: -20.182 kcal/mol - -analytic -1.5128e+002 -4.8484e-002 2.9553e+003 5.9983e+001 4.6158e+001 + -analytic -1.5128e+2 -4.8484e-2 2.9553e+3 5.9983e+1 4.6158e+1 # -Range: 0-300 CoSO4 - CoSO4 = + 1.0000 Co++ + 1.0000 SO4-- - log_k 2.8996 - -delta_H -79.7952 kJ/mol # Calculated enthalpy of reaction CoSO4 + CoSO4 = Co+2 + SO4-2 + log_k 2.8996 + -delta_H -79.7952 kJ/mol # Calculated enthalpy of reaction CoSO4 # Enthalpy of formation: -887.964 kJ/mol - -analytic -1.9907e+002 -7.7890e-002 7.7193e+003 8.0525e+001 1.2051e+002 + -analytic -1.9907e+2 -7.789e-2 7.7193e+3 8.0525e+1 1.2051e+2 # -Range: 0-300 CoSO4.3Co(OH)2 - CoSO4(Co(OH)2)3 +6.0000 H+ = + 1.0000 SO4-- + 4.0000 Co++ + 6.0000 H2O - log_k 33.2193 - -delta_H -379.41 kJ/mol # Calculated enthalpy of reaction CoSO4.3Co(OH)2 + CoSO4(Co(OH)2)3 + 6 H+ = SO4-2 + 4 Co+2 + 6 H2O + log_k 33.2193 + -delta_H -379.41 kJ/mol # Calculated enthalpy of reaction CoSO4.3Co(OH)2 # Enthalpy of formation: -2477.85 kJ/mol - -analytic -2.2830e+002 -4.0197e-002 2.5937e+004 7.5367e+001 4.4053e+002 + -analytic -2.283e+2 -4.0197e-2 2.5937e+4 7.5367e+1 4.4053e+2 # -Range: 0-200 CoSO4:6H2O - CoSO4:6H2O = + 1.0000 Co++ + 1.0000 SO4-- + 6.0000 H2O - log_k -2.3512 - -delta_H 1.08483 kJ/mol # Calculated enthalpy of reaction CoSO4:6H2O + CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O + log_k -2.3512 + -delta_H 1.08483 kJ/mol # Calculated enthalpy of reaction CoSO4:6H2O # Enthalpy of formation: -2683.87 kJ/mol - -analytic -2.5469e+002 -7.3092e-002 6.6767e+003 1.0172e+002 1.0426e+002 + -analytic -2.5469e+2 -7.3092e-2 6.6767e+3 1.0172e+2 1.0426e+2 # -Range: 0-300 CoSO4:H2O - CoSO4:H2O = + 1.0000 Co++ + 1.0000 H2O + 1.0000 SO4-- - log_k -1.2111 - -delta_H -52.6556 kJ/mol # Calculated enthalpy of reaction CoSO4:H2O + CoSO4:H2O = Co+2 + H2O + SO4-2 + log_k -1.2111 + -delta_H -52.6556 kJ/mol # Calculated enthalpy of reaction CoSO4:H2O # Enthalpy of formation: -287.032 kcal/mol - -analytic -1.0570e+001 -1.6196e-002 1.7180e+003 3.4000e+000 2.9178e+001 + -analytic -1.057e+1 -1.6196e-2 1.718e+3 3.4e+0 2.9178e+1 # -Range: 0-200 CoSeO3 - CoSeO3 = + 1.0000 Co++ + 1.0000 SeO3-- - log_k -7.0800 - -delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO3 + CoSeO3 = Co+2 + SeO3-2 + log_k -7.08 + -delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO3 # Enthalpy of formation: 0 kcal/mol CoWO4 - CoWO4 = + 1.0000 Co++ + 1.0000 WO4-- - log_k -12.2779 - -delta_H 13.6231 kJ/mol # Calculated enthalpy of reaction CoWO4 + CoWO4 = Co+2 + WO4-2 + log_k -12.2779 + -delta_H 13.6231 kJ/mol # Calculated enthalpy of reaction CoWO4 # Enthalpy of formation: -274.256 kcal/mol - -analytic -3.7731e+001 -2.4719e-002 -1.0347e+003 1.4663e+001 -1.7558e+001 + -analytic -3.7731e+1 -2.4719e-2 -1.0347e+3 1.4663e+1 -1.7558e+1 # -Range: 0-200 Coesite - SiO2 = + 1.0000 SiO2 - log_k -3.1893 - -delta_H 28.6144 kJ/mol # Calculated enthalpy of reaction Coesite + SiO2 = SiO2 + log_k -3.1893 + -delta_H 28.6144 kJ/mol # Calculated enthalpy of reaction Coesite # Enthalpy of formation: -216.614 kcal/mol - -analytic -9.7312e+000 9.1773e-003 4.2143e+003 -7.8065e-001 -7.4905e+005 + -analytic -9.7312e+0 9.1773e-3 4.2143e+3 -7.8065e-1 -7.4905e+5 # -Range: 0-300 Coffinite - USiO4 +4.0000 H+ = + 1.0000 SiO2 + 1.0000 U++++ + 2.0000 H2O - log_k -8.0530 - -delta_H -49.2493 kJ/mol # Calculated enthalpy of reaction Coffinite + USiO4 + 4 H+ = SiO2 + U+4 + 2 H2O + log_k -8.053 + -delta_H -49.2493 kJ/mol # Calculated enthalpy of reaction Coffinite # Enthalpy of formation: -1991.33 kJ/mol - -analytic 2.3126e+002 6.2389e-002 -4.6189e+003 -9.7976e+001 -7.8517e+001 + -analytic 2.3126e+2 6.2389e-2 -4.6189e+3 -9.7976e+1 -7.8517e+1 # -Range: 0-200 Colemanite - Ca2B6O11:5H2O +4.0000 H+ +2.0000 H2O = + 2.0000 Ca++ + 6.0000 B(OH)3 - log_k 21.5148 - -delta_H 0 # Not possible to calculate enthalpy of reaction Colemanite + Ca2B6O11:5H2O + 4 H+ + 2 H2O = 2 Ca+2 + 6 B(OH)3 + log_k 21.5148 + -delta_H 0 # Not possible to calculate enthalpy of reaction Colemanite # Enthalpy of formation: 0 kcal/mol Cordierite_anhyd - Mg2Al4Si5O18 +16.0000 H+ = + 2.0000 Mg++ + 4.0000 Al+++ + 5.0000 SiO2 + 8.0000 H2O - log_k 52.3035 - -delta_H -626.219 kJ/mol # Calculated enthalpy of reaction Cordierite_anhyd + Mg2Al4Si5O18 + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 8 H2O + log_k 52.3035 + -delta_H -626.219 kJ/mol # Calculated enthalpy of reaction Cordierite_anhyd # Enthalpy of formation: -2183.2 kcal/mol - -analytic 2.6562e+000 -2.3801e-002 3.5192e+004 -1.9911e+001 -1.0894e+006 + -analytic 2.6562e+0 -2.3801e-2 3.5192e+4 -1.9911e+1 -1.0894e+6 # -Range: 0-300 Cordierite_hydr - Mg2Al4Si5O18:H2O +16.0000 H+ = + 2.0000 Mg++ + 4.0000 Al+++ + 5.0000 SiO2 + 9.0000 H2O - log_k 49.8235 - -delta_H -608.814 kJ/mol # Calculated enthalpy of reaction Cordierite_hydr + Mg2Al4Si5O18:H2O + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 9 H2O + log_k 49.8235 + -delta_H -608.814 kJ/mol # Calculated enthalpy of reaction Cordierite_hydr # Enthalpy of formation: -2255.68 kcal/mol - -analytic -1.2985e+002 -4.1335e-002 4.1566e+004 2.7892e+001 -1.4819e+006 + -analytic -1.2985e+2 -4.1335e-2 4.1566e+4 2.7892e+1 -1.4819e+6 # -Range: 0-300 Corkite - PbFe3(PO4)(SO4)(OH)6 +7.0000 H+ = + 1.0000 HPO4-- + 1.0000 Pb++ + 1.0000 SO4-- + 3.0000 Fe+++ + 6.0000 H2O - log_k -9.7951 - -delta_H 0 # Not possible to calculate enthalpy of reaction Corkite + PbFe3(PO4)(SO4)(OH)6 + 7 H+ = HPO4-2 + Pb+2 + SO4-2 + 3 Fe+3 + 6 H2O + log_k -9.7951 + -delta_H 0 # Not possible to calculate enthalpy of reaction Corkite # Enthalpy of formation: 0 kcal/mol Corundum - Al2O3 +6.0000 H+ = + 2.0000 Al+++ + 3.0000 H2O - log_k 18.3121 - -delta_H -258.626 kJ/mol # Calculated enthalpy of reaction Corundum + Al2O3 + 6 H+ = 2 Al+3 + 3 H2O + log_k 18.3121 + -delta_H -258.626 kJ/mol # Calculated enthalpy of reaction Corundum # Enthalpy of formation: -400.5 kcal/mol - -analytic -1.4278e+002 -7.8519e-002 1.3776e+004 5.5881e+001 2.1501e+002 + -analytic -1.4278e+2 -7.8519e-2 1.3776e+4 5.5881e+1 2.1501e+2 # -Range: 0-300 Cotunnite - PbCl2 = + 1.0000 Pb++ + 2.0000 Cl- - log_k -4.8406 - -delta_H 26.1441 kJ/mol # Calculated enthalpy of reaction Cotunnite + PbCl2 = Pb+2 + 2 Cl- + log_k -4.8406 + -delta_H 26.1441 kJ/mol # Calculated enthalpy of reaction Cotunnite # Enthalpy of formation: -359.383 kJ/mol - -analytic 1.9624e+001 -1.9161e-002 -3.4686e+003 -2.8806e+000 -5.8909e+001 + -analytic 1.9624e+1 -1.9161e-2 -3.4686e+3 -2.8806e+0 -5.8909e+1 # -Range: 0-200 Covellite - CuS +1.0000 H+ = + 1.0000 Cu++ + 1.0000 HS- - log_k -22.8310 - -delta_H 101.88 kJ/mol # Calculated enthalpy of reaction Covellite + CuS + H+ = Cu+2 + HS- + log_k -22.831 + -delta_H 101.88 kJ/mol # Calculated enthalpy of reaction Covellite # Enthalpy of formation: -12.5 kcal/mol - -analytic -1.6068e+002 -4.9040e-002 -1.4234e+003 6.3536e+001 -2.2164e+001 + -analytic -1.6068e+2 -4.904e-2 -1.4234e+3 6.3536e+1 -2.2164e+1 # -Range: 0-300 Cr - Cr +3.0000 H+ +0.7500 O2 = + 1.0000 Cr+++ + 1.5000 H2O - log_k 98.6784 - -delta_H -658.145 kJ/mol # Calculated enthalpy of reaction Cr + Cr + 3 H+ + 0.75 O2 = Cr+3 + 1.5 H2O + log_k 98.6784 + -delta_H -658.145 kJ/mol # Calculated enthalpy of reaction Cr # Enthalpy of formation: 0 kJ/mol - -analytic -2.2488e+001 -5.5886e-003 3.4288e+004 3.1585e+000 5.3503e+002 + -analytic -2.2488e+1 -5.5886e-3 3.4288e+4 3.1585e+0 5.3503e+2 # -Range: 0-300 CrCl3 - CrCl3 = + 1.0000 Cr+++ + 3.0000 Cl- - log_k 17.9728 - -delta_H -183.227 kJ/mol # Calculated enthalpy of reaction CrCl3 + CrCl3 = Cr+3 + 3 Cl- + log_k 17.9728 + -delta_H -183.227 kJ/mol # Calculated enthalpy of reaction CrCl3 # Enthalpy of formation: -556.5 kJ/mol - -analytic -2.6348e+002 -9.5339e-002 1.4785e+004 1.0517e+002 2.3079e+002 + -analytic -2.6348e+2 -9.5339e-2 1.4785e+4 1.0517e+2 2.3079e+2 # -Range: 0-300 CrF3 - CrF3 = + 1.0000 Cr+++ + 3.0000 F- - log_k -8.5713 - -delta_H -85.5293 kJ/mol # Calculated enthalpy of reaction CrF3 + CrF3 = Cr+3 + 3 F- + log_k -8.5713 + -delta_H -85.5293 kJ/mol # Calculated enthalpy of reaction CrF3 # Enthalpy of formation: -277.008 kcal/mol - -analytic -3.2175e+002 -1.0279e-001 1.1394e+004 1.2348e+002 1.7789e+002 + -analytic -3.2175e+2 -1.0279e-1 1.1394e+4 1.2348e+2 1.7789e+2 # -Range: 0-300 CrF4 - CrF4 +2.0000 H2O = + 0.5000 Cr++ + 0.5000 CrO4-- + 4.0000 F- + 4.0000 H+ - log_k -12.3132 - -delta_H -35.2125 kJ/mol # Calculated enthalpy of reaction CrF4 + CrF4 + 2 H2O = 0.5 Cr+2 + 0.5 CrO4-2 + 4 F- + 4 H+ + log_k -12.3132 + -delta_H -35.2125 kJ/mol # Calculated enthalpy of reaction CrF4 # Enthalpy of formation: -298 kcal/mol - -analytic 4.3136e+001 -4.3783e-002 -3.6809e+003 -1.2153e+001 -6.2521e+001 + -analytic 4.3136e+1 -4.3783e-2 -3.6809e+3 -1.2153e+1 -6.2521e+1 # -Range: 0-200 CrI3 - CrI3 = + 1.0000 Cr+++ + 3.0000 I- - log_k 25.6112 - -delta_H -204.179 kJ/mol # Calculated enthalpy of reaction CrI3 + CrI3 = Cr+3 + 3 I- + log_k 25.6112 + -delta_H -204.179 kJ/mol # Calculated enthalpy of reaction CrI3 # Enthalpy of formation: -49 kcal/mol - -analytic 4.9232e+000 -2.5164e-002 8.4026e+003 0.0000e+000 0.0000e+000 + -analytic 4.9232e+0 -2.5164e-2 8.4026e+3 0e+0 0e+0 # -Range: 0-200 CrO2 - CrO2 = + 0.5000 Cr++ + 0.5000 CrO4-- - log_k -19.1332 - -delta_H 85.9812 kJ/mol # Calculated enthalpy of reaction CrO2 + CrO2 = 0.5 Cr+2 + 0.5 CrO4-2 + log_k -19.1332 + -delta_H 85.9812 kJ/mol # Calculated enthalpy of reaction CrO2 # Enthalpy of formation: -143 kcal/mol - -analytic 2.7763e+000 -7.7698e-003 -5.2893e+003 -7.4970e-001 -8.9821e+001 + -analytic 2.7763e+0 -7.7698e-3 -5.2893e+3 -7.497e-1 -8.9821e+1 # -Range: 0-200 CrO3 - CrO3 +1.0000 H2O = + 1.0000 CrO4-- + 2.0000 H+ - log_k -3.5221 - -delta_H -5.78647 kJ/mol # Calculated enthalpy of reaction CrO3 + CrO3 + H2O = CrO4-2 + 2 H+ + log_k -3.5221 + -delta_H -5.78647 kJ/mol # Calculated enthalpy of reaction CrO3 # Enthalpy of formation: -140.9 kcal/mol - -analytic -1.3262e+002 -6.1411e-002 2.2083e+003 5.6564e+001 3.4497e+001 + -analytic -1.3262e+2 -6.1411e-2 2.2083e+3 5.6564e+1 3.4497e+1 # -Range: 0-300 CrS - CrS +1.0000 H+ = + 1.0000 Cr++ + 1.0000 HS- - log_k -0.6304 - -delta_H -26.15 kJ/mol # Calculated enthalpy of reaction CrS + CrS + H+ = Cr+2 + HS- + log_k -0.6304 + -delta_H -26.15 kJ/mol # Calculated enthalpy of reaction CrS # Enthalpy of formation: -31.9 kcal/mol - -analytic -1.1134e+002 -3.5954e-002 3.8744e+003 4.3815e+001 6.0490e+001 + -analytic -1.1134e+2 -3.5954e-2 3.8744e+3 4.3815e+1 6.049e+1 # -Range: 0-300 Cristobalite(alpha) - SiO2 = + 1.0000 SiO2 - log_k -3.4488 - -delta_H 29.2043 kJ/mol # Calculated enthalpy of reaction Cristobalite(alpha) + SiO2 = SiO2 + log_k -3.4488 + -delta_H 29.2043 kJ/mol # Calculated enthalpy of reaction Cristobalite(alpha) # Enthalpy of formation: -216.755 kcal/mol - -analytic -1.1936e+001 9.0520e-003 4.3701e+003 -1.1464e-001 -7.6568e+005 + -analytic -1.1936e+1 9.052e-3 4.3701e+3 -1.1464e-1 -7.6568e+5 # -Range: 0-300 Cristobalite(beta) - SiO2 = + 1.0000 SiO2 - log_k -3.0053 - -delta_H 24.6856 kJ/mol # Calculated enthalpy of reaction Cristobalite(beta) + SiO2 = SiO2 + log_k -3.0053 + -delta_H 24.6856 kJ/mol # Calculated enthalpy of reaction Cristobalite(beta) # Enthalpy of formation: -215.675 kcal/mol - -analytic -4.7414e+000 9.7567e-003 3.8831e+003 -2.5830e+000 -6.9636e+005 + -analytic -4.7414e+0 9.7567e-3 3.8831e+3 -2.583e+0 -6.9636e+5 # -Range: 0-300 Crocoite - PbCrO4 = + 1.0000 CrO4-- + 1.0000 Pb++ - log_k -12.7177 - -delta_H 48.6181 kJ/mol # Calculated enthalpy of reaction Crocoite + PbCrO4 = CrO4-2 + Pb+2 + log_k -12.7177 + -delta_H 48.6181 kJ/mol # Calculated enthalpy of reaction Crocoite # Enthalpy of formation: -222 kcal/mol - -analytic 3.0842e+001 -1.4430e-002 -5.0292e+003 -9.0525e+000 -8.5414e+001 + -analytic 3.0842e+1 -1.443e-2 -5.0292e+3 -9.0525e+0 -8.5414e+1 # -Range: 0-200 Cronstedtite-7A - Fe2Fe2SiO5(OH)4 +10.0000 H+ = + 1.0000 SiO2 + 2.0000 Fe++ + 2.0000 Fe+++ + 7.0000 H2O - log_k 16.2603 - -delta_H -244.266 kJ/mol # Calculated enthalpy of reaction Cronstedtite-7A + Fe2Fe2SiO5(OH)4 + 10 H+ = SiO2 + 2 Fe+2 + 2 Fe+3 + 7 H2O + log_k 16.2603 + -delta_H -244.266 kJ/mol # Calculated enthalpy of reaction Cronstedtite-7A # Enthalpy of formation: -697.413 kcal/mol - -analytic -2.3783e+002 -7.1026e-002 1.7752e+004 8.7147e+001 2.7707e+002 + -analytic -2.3783e+2 -7.1026e-2 1.7752e+4 8.7147e+1 2.7707e+2 # -Range: 0-300 Cs - Cs +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Cs+ - log_k 72.5987 - -delta_H -397.913 kJ/mol # Calculated enthalpy of reaction Cs + Cs + H+ + 0.25 O2 = 0.5 H2O + Cs+ + log_k 72.5987 + -delta_H -397.913 kJ/mol # Calculated enthalpy of reaction Cs # Enthalpy of formation: 0 kJ/mol - -analytic -1.2875e+001 -7.3845e-003 2.1019e+004 6.9347e+000 3.2799e+002 + -analytic -1.2875e+1 -7.3845e-3 2.1019e+4 6.9347e+0 3.2799e+2 # -Range: 0-300 Cs2NaAmCl6 - Cs2NaAmCl6 = + 1.0000 Am+++ + 1.0000 Na+ + 2.0000 Cs+ + 6.0000 Cl- - log_k 11.7089 - -delta_H -59.7323 kJ/mol # Calculated enthalpy of reaction Cs2NaAmCl6 + Cs2NaAmCl6 = Am+3 + Na+ + 2 Cs+ + 6 Cl- + log_k 11.7089 + -delta_H -59.7323 kJ/mol # Calculated enthalpy of reaction Cs2NaAmCl6 # Enthalpy of formation: -2315.8 kJ/mol - -analytic 5.1683e+001 -5.0340e-002 -2.3205e+003 -6.9536e+000 -3.9422e+001 + -analytic 5.1683e+1 -5.034e-2 -2.3205e+3 -6.9536e+0 -3.9422e+1 # -Range: 0-200 Cs2U2O7 - Cs2U2O7 +6.0000 H+ = + 2.0000 Cs+ + 2.0000 UO2++ + 3.0000 H2O - log_k 31.0263 - -delta_H -191.57 kJ/mol # Calculated enthalpy of reaction Cs2U2O7 + Cs2U2O7 + 6 H+ = 2 Cs+ + 2 UO2+2 + 3 H2O + log_k 31.0263 + -delta_H -191.57 kJ/mol # Calculated enthalpy of reaction Cs2U2O7 # Enthalpy of formation: -3220 kJ/mol - -analytic -5.1436e+001 -7.4096e-003 1.2524e+004 1.7827e+001 -1.2899e+005 + -analytic -5.1436e+1 -7.4096e-3 1.2524e+4 1.7827e+1 -1.2899e+5 # -Range: 0-300 Cs2U4O12 - Cs2U4O12 +8.0000 H+ = + 2.0000 Cs+ + 2.0000 UO2+ + 2.0000 UO2++ + 4.0000 H2O - log_k 18.9460 - -delta_H -175.862 kJ/mol # Calculated enthalpy of reaction Cs2U4O12 + Cs2U4O12 + 8 H+ = 2 Cs+ + 2 UO2+ + 2 UO2+2 + 4 H2O + log_k 18.946 + -delta_H -175.862 kJ/mol # Calculated enthalpy of reaction Cs2U4O12 # Enthalpy of formation: -5571.8 kJ/mol - -analytic -3.3411e+001 3.6196e-003 1.0508e+004 6.5823e+000 -2.3403e+004 + -analytic -3.3411e+1 3.6196e-3 1.0508e+4 6.5823e+0 -2.3403e+4 # -Range: 0-300 Cs2UO4 - Cs2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 Cs+ + 2.0000 H2O - log_k 35.8930 - -delta_H -178.731 kJ/mol # Calculated enthalpy of reaction Cs2UO4 + Cs2UO4 + 4 H+ = UO2+2 + 2 Cs+ + 2 H2O + log_k 35.893 + -delta_H -178.731 kJ/mol # Calculated enthalpy of reaction Cs2UO4 # Enthalpy of formation: -1928 kJ/mol - -analytic -3.0950e+001 -3.5650e-003 1.0690e+004 1.2949e+001 1.6682e+002 + -analytic -3.095e+1 -3.565e-3 1.069e+4 1.2949e+1 1.6682e+2 # -Range: 0-300 Cu - Cu +2.0000 H+ +0.5000 O2 = + 1.0000 Cu++ + 1.0000 H2O - log_k 31.5118 - -delta_H -214.083 kJ/mol # Calculated enthalpy of reaction Cu + Cu + 2 H+ + 0.5 O2 = Cu+2 + H2O + log_k 31.5118 + -delta_H -214.083 kJ/mol # Calculated enthalpy of reaction Cu # Enthalpy of formation: 0 kcal/mol - -analytic -7.0719e+001 -2.0300e-002 1.2802e+004 2.6401e+001 1.9979e+002 + -analytic -7.0719e+1 -2.03e-2 1.2802e+4 2.6401e+1 1.9979e+2 # -Range: 0-300 Cu3(PO4)2 - Cu3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Cu++ - log_k -12.2247 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2 + Cu3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Cu+2 + log_k -12.2247 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2 # Enthalpy of formation: 0 kcal/mol Cu3(PO4)2:3H2O - Cu3(PO4)2:3H2O +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Cu++ + 3.0000 H2O - log_k -10.4763 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2:3H2O + Cu3(PO4)2:3H2O + 2 H+ = 2 HPO4-2 + 3 Cu+2 + 3 H2O + log_k -10.4763 + -delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2:3H2O # Enthalpy of formation: 0 kcal/mol CuCl2 - CuCl2 = + 1.0000 Cu++ + 2.0000 Cl- - log_k 3.7308 - -delta_H -48.5965 kJ/mol # Calculated enthalpy of reaction CuCl2 + CuCl2 = Cu+2 + 2 Cl- + log_k 3.7308 + -delta_H -48.5965 kJ/mol # Calculated enthalpy of reaction CuCl2 # Enthalpy of formation: -219.874 kJ/mol - -analytic -1.7803e+001 -2.4432e-002 1.5729e+003 9.5104e+000 2.6716e+001 + -analytic -1.7803e+1 -2.4432e-2 1.5729e+3 9.5104e+0 2.6716e+1 # -Range: 0-200 CuCr2O4 - CuCr2O4 +8.0000 H+ = + 1.0000 Cu++ + 2.0000 Cr+++ + 4.0000 H2O - log_k 16.2174 - -delta_H -268.768 kJ/mol # Calculated enthalpy of reaction CuCr2O4 + CuCr2O4 + 8 H+ = Cu+2 + 2 Cr+3 + 4 H2O + log_k 16.2174 + -delta_H -268.768 kJ/mol # Calculated enthalpy of reaction CuCr2O4 # Enthalpy of formation: -307.331 kcal/mol - -analytic -1.8199e+002 -1.0254e-002 2.0123e+004 5.4062e+001 3.4178e+002 + -analytic -1.8199e+2 -1.0254e-2 2.0123e+4 5.4062e+1 3.4178e+2 # -Range: 0-200 CuF - CuF = + 1.0000 Cu+ + 1.0000 F- - log_k 7.0800 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuF + CuF = Cu+ + F- + log_k 7.08 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuF # Enthalpy of formation: 0 kcal/mol CuF2 - CuF2 = + 1.0000 Cu++ + 2.0000 F- - log_k -0.6200 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuF2 + CuF2 = Cu+2 + 2 F- + log_k -0.62 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuF2 # Enthalpy of formation: 0 kcal/mol CuF2:2H2O - CuF2:2H2O = + 1.0000 Cu++ + 2.0000 F- + 2.0000 H2O - log_k -4.5500 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuF2:2H2O + CuF2:2H2O = Cu+2 + 2 F- + 2 H2O + log_k -4.55 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuF2:2H2O # Enthalpy of formation: 0 kcal/mol CuSeO3 - CuSeO3 = + 1.0000 Cu++ + 1.0000 SeO3-- - log_k -7.6767 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuSeO3 + CuSeO3 = Cu+2 + SeO3-2 + log_k -7.6767 + -delta_H 0 # Not possible to calculate enthalpy of reaction CuSeO3 # Enthalpy of formation: 0 kcal/mol Cuprite - Cu2O +2.0000 H+ = + 1.0000 H2O + 2.0000 Cu+ - log_k -1.9031 - -delta_H 28.355 kJ/mol # Calculated enthalpy of reaction Cuprite + Cu2O + 2 H+ = H2O + 2 Cu+ + log_k -1.9031 + -delta_H 28.355 kJ/mol # Calculated enthalpy of reaction Cuprite # Enthalpy of formation: -40.83 kcal/mol - -analytic -8.6240e+001 -1.1445e-002 1.7851e+003 3.3041e+001 2.7880e+001 + -analytic -8.624e+1 -1.1445e-2 1.7851e+3 3.3041e+1 2.788e+1 # -Range: 0-300 Daphnite-14A - Fe5AlAlSi3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Fe++ + 12.0000 H2O - log_k 52.2821 - -delta_H -517.561 kJ/mol # Calculated enthalpy of reaction Daphnite-14A + Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O + log_k 52.2821 + -delta_H -517.561 kJ/mol # Calculated enthalpy of reaction Daphnite-14A # Enthalpy of formation: -1693.04 kcal/mol - -analytic -1.5261e+002 -6.1392e-002 2.8283e+004 5.1788e+001 4.4137e+002 + -analytic -1.5261e+2 -6.1392e-2 2.8283e+4 5.1788e+1 4.4137e+2 # -Range: 0-300 Daphnite-7A - Fe5AlAlSi3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 3.0000 SiO2 + 5.0000 Fe++ + 12.0000 H2O - log_k 55.6554 - -delta_H -532.326 kJ/mol # Calculated enthalpy of reaction Daphnite-7A + Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O + log_k 55.6554 + -delta_H -532.326 kJ/mol # Calculated enthalpy of reaction Daphnite-7A # Enthalpy of formation: -1689.51 kcal/mol - -analytic -1.6430e+002 -6.3160e-002 2.9499e+004 5.6442e+001 4.6035e+002 + -analytic -1.643e+2 -6.316e-2 2.9499e+4 5.6442e+1 4.6035e+2 # -Range: 0-300 Dawsonite - NaAlCO3(OH)2 +3.0000 H+ = + 1.0000 Al+++ + 1.0000 HCO3- + 1.0000 Na+ + 2.0000 H2O - log_k 4.3464 - -delta_H -76.3549 kJ/mol # Calculated enthalpy of reaction Dawsonite + NaAlCO3(OH)2 + 3 H+ = Al+3 + HCO3- + Na+ + 2 H2O + log_k 4.3464 + -delta_H -76.3549 kJ/mol # Calculated enthalpy of reaction Dawsonite # Enthalpy of formation: -1963.96 kJ/mol - -analytic -1.1393e+002 -2.3487e-002 7.1758e+003 4.0900e+001 1.2189e+002 + -analytic -1.1393e+2 -2.3487e-2 7.1758e+3 4.09e+1 1.2189e+2 # -Range: 0-200 Delafossite - CuFeO2 +4.0000 H+ = + 1.0000 Cu+ + 1.0000 Fe+++ + 2.0000 H2O - log_k -6.4172 - -delta_H -18.6104 kJ/mol # Calculated enthalpy of reaction Delafossite + CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O + log_k -6.4172 + -delta_H -18.6104 kJ/mol # Calculated enthalpy of reaction Delafossite # Enthalpy of formation: -126.904 kcal/mol - -analytic -1.5275e+002 -3.5478e-002 5.1404e+003 5.6437e+001 8.0255e+001 + -analytic -1.5275e+2 -3.5478e-2 5.1404e+3 5.6437e+1 8.0255e+1 # -Range: 0-300 Diaspore - AlHO2 +3.0000 H+ = + 1.0000 Al+++ + 2.0000 H2O - log_k 7.1603 - -delta_H -110.42 kJ/mol # Calculated enthalpy of reaction Diaspore + AlHO2 + 3 H+ = Al+3 + 2 H2O + log_k 7.1603 + -delta_H -110.42 kJ/mol # Calculated enthalpy of reaction Diaspore # Enthalpy of formation: -238.924 kcal/mol - -analytic -1.2618e+002 -3.1671e-002 8.8737e+003 4.5669e+001 1.3850e+002 + -analytic -1.2618e+2 -3.1671e-2 8.8737e+3 4.5669e+1 1.385e+2 # -Range: 0-300 Dicalcium_silicate - Ca2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Ca++ + 2.0000 H2O - log_k 37.1725 - -delta_H -217.642 kJ/mol # Calculated enthalpy of reaction Dicalcium_silicate + Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O + log_k 37.1725 + -delta_H -217.642 kJ/mol # Calculated enthalpy of reaction Dicalcium_silicate # Enthalpy of formation: -2317.9 kJ/mol - -analytic -5.9723e+001 -1.3682e-002 1.5461e+004 2.1547e+001 -3.7732e+005 + -analytic -5.9723e+1 -1.3682e-2 1.5461e+4 2.1547e+1 -3.7732e+5 # -Range: 0-300 Diopside - CaMgSi2O6 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 H2O + 2.0000 SiO2 - log_k 20.9643 - -delta_H -133.775 kJ/mol # Calculated enthalpy of reaction Diopside + CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 + 2 H2O + 2 SiO2 + log_k 20.9643 + -delta_H -133.775 kJ/mol # Calculated enthalpy of reaction Diopside # Enthalpy of formation: -765.378 kcal/mol - -analytic 7.1240e+001 1.5514e-002 8.1437e+003 -3.0672e+001 -5.6880e+005 + -analytic 7.124e+1 1.5514e-2 8.1437e+3 -3.0672e+1 -5.688e+5 # -Range: 0-300 Dioptase - CuSiO2(OH)2 +2.0000 H+ = + 1.0000 Cu++ + 1.0000 SiO2 + 2.0000 H2O - log_k 6.0773 - -delta_H -25.2205 kJ/mol # Calculated enthalpy of reaction Dioptase + CuSiO2(OH)2 + 2 H+ = Cu+2 + SiO2 + 2 H2O + log_k 6.0773 + -delta_H -25.2205 kJ/mol # Calculated enthalpy of reaction Dioptase # Enthalpy of formation: -1358.47 kJ/mol - -analytic 2.3913e+002 6.2669e-002 -5.4030e+003 -9.4420e+001 -9.1834e+001 + -analytic 2.3913e+2 6.2669e-2 -5.403e+3 -9.442e+1 -9.1834e+1 # -Range: 0-200 Dolomite - CaMg(CO3)2 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 HCO3- - log_k 2.5135 - -delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite + CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- + log_k 2.5135 + -delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite # Enthalpy of formation: -556.631 kcal/mol - -analytic -3.1782e+002 -9.8179e-002 1.0845e+004 1.2657e+002 1.6932e+002 + -analytic -3.1782e+2 -9.8179e-2 1.0845e+4 1.2657e+2 1.6932e+2 # -Range: 0-300 Dolomite-dis - CaMg(CO3)2 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 HCO3- - log_k 4.0579 - -delta_H -72.2117 kJ/mol # Calculated enthalpy of reaction Dolomite-dis + CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- + log_k 4.0579 + -delta_H -72.2117 kJ/mol # Calculated enthalpy of reaction Dolomite-dis # Enthalpy of formation: -553.704 kcal/mol - -analytic -3.1706e+002 -9.7886e-002 1.1442e+004 1.2604e+002 1.7864e+002 + -analytic -3.1706e+2 -9.7886e-2 1.1442e+4 1.2604e+2 1.7864e+2 # -Range: 0-300 Dolomite-ord - CaMg(CO3)2 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 2.0000 HCO3- - log_k 2.5135 - -delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite-ord + CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- + log_k 2.5135 + -delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite-ord # Enthalpy of formation: -556.631 kcal/mol - -analytic -3.1654e+002 -9.7902e-002 1.0805e+004 1.2607e+002 1.6870e+002 + -analytic -3.1654e+2 -9.7902e-2 1.0805e+4 1.2607e+2 1.687e+2 # -Range: 0-300 Downeyite - SeO2 +1.0000 H2O = + 1.0000 SeO3-- + 2.0000 H+ - log_k -6.7503 - -delta_H 1.74473 kJ/mol # Calculated enthalpy of reaction Downeyite + SeO2 + H2O = SeO3-2 + 2 H+ + log_k -6.7503 + -delta_H 1.74473 kJ/mol # Calculated enthalpy of reaction Downeyite # Enthalpy of formation: -53.8 kcal/mol - -analytic -1.2868e+002 -6.1183e-002 1.5802e+003 5.4490e+001 2.4696e+001 + -analytic -1.2868e+2 -6.1183e-2 1.5802e+3 5.449e+1 2.4696e+1 # -Range: 0-300 Dy - Dy +3.0000 H+ +0.7500 O2 = + 1.0000 Dy+++ + 1.5000 H2O - log_k 180.8306 - -delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Dy + Dy + 3 H+ + 0.75 O2 = Dy+3 + 1.5 H2O + log_k 180.8306 + -delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Dy # Enthalpy of formation: 0 kJ/mol - -analytic -6.8317e+001 -2.8321e-002 5.8927e+004 2.4211e+001 9.1953e+002 + -analytic -6.8317e+1 -2.8321e-2 5.8927e+4 2.4211e+1 9.1953e+2 # -Range: 0-300 Dy(OH)3 - Dy(OH)3 +3.0000 H+ = + 1.0000 Dy+++ + 3.0000 H2O - log_k 15.8852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3 + Dy(OH)3 + 3 H+ = Dy+3 + 3 H2O + log_k 15.8852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3 # Enthalpy of formation: 0 kcal/mol Dy(OH)3(am) - Dy(OH)3 +3.0000 H+ = + 1.0000 Dy+++ + 3.0000 H2O - log_k 17.4852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3(am) + Dy(OH)3 + 3 H+ = Dy+3 + 3 H2O + log_k 17.4852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3(am) # Enthalpy of formation: 0 kcal/mol Dy2(CO3)3 - Dy2(CO3)3 +3.0000 H+ = + 2.0000 Dy+++ + 3.0000 HCO3- - log_k -3.0136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy2(CO3)3 + Dy2(CO3)3 + 3 H+ = 2 Dy+3 + 3 HCO3- + log_k -3.0136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy2(CO3)3 # Enthalpy of formation: 0 kcal/mol Dy2O3 - Dy2O3 +6.0000 H+ = + 2.0000 Dy+++ + 3.0000 H2O - log_k 47.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy2O3 + Dy2O3 + 6 H+ = 2 Dy+3 + 3 H2O + log_k 47 + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy2O3 # Enthalpy of formation: 0 kcal/mol DyF3:.5H2O - DyF3:.5H2O = + 0.5000 H2O + 1.0000 Dy+++ + 3.0000 F- - log_k -16.5000 - -delta_H 0 # Not possible to calculate enthalpy of reaction DyF3:.5H2O + DyF3:.5H2O = 0.5 H2O + Dy+3 + 3 F- + log_k -16.5 + -delta_H 0 # Not possible to calculate enthalpy of reaction DyF3:.5H2O # Enthalpy of formation: 0 kcal/mol DyPO4:10H2O - DyPO4:10H2O +1.0000 H+ = + 1.0000 Dy+++ + 1.0000 HPO4-- + 10.0000 H2O - log_k -11.9782 - -delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4:10H2O + DyPO4:10H2O + H+ = Dy+3 + HPO4-2 + 10 H2O + log_k -11.9782 + -delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4:10H2O # Enthalpy of formation: 0 kcal/mol Enstatite - MgSiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 Mg++ + 1.0000 SiO2 - log_k 11.3269 - -delta_H -82.7302 kJ/mol # Calculated enthalpy of reaction Enstatite + MgSiO3 + 2 H+ = H2O + Mg+2 + SiO2 + log_k 11.3269 + -delta_H -82.7302 kJ/mol # Calculated enthalpy of reaction Enstatite # Enthalpy of formation: -369.686 kcal/mol - -analytic -4.9278e+001 -3.2832e-003 9.5205e+003 1.4437e+001 -5.4324e+005 + -analytic -4.9278e+1 -3.2832e-3 9.5205e+3 1.4437e+1 -5.4324e+5 # -Range: 0-300 Epidote - Ca2FeAl2Si3O12OH +13.0000 H+ = + 1.0000 Fe+++ + 2.0000 Al+++ + 2.0000 Ca++ + 3.0000 SiO2 + 7.0000 H2O - log_k 32.9296 - -delta_H -386.451 kJ/mol # Calculated enthalpy of reaction Epidote + Ca2FeAl2Si3O12OH + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O + log_k 32.9296 + -delta_H -386.451 kJ/mol # Calculated enthalpy of reaction Epidote # Enthalpy of formation: -1543.99 kcal/mol - -analytic -2.6187e+001 -3.6436e-002 1.9351e+004 3.3671e+000 -3.0319e+005 + -analytic -2.6187e+1 -3.6436e-2 1.9351e+4 3.3671e+0 -3.0319e+5 # -Range: 0-300 Epidote-ord - FeCa2Al2(OH)(SiO4)3 +13.0000 H+ = + 1.0000 Fe+++ + 2.0000 Al+++ + 2.0000 Ca++ + 3.0000 SiO2 + 7.0000 H2O - log_k 32.9296 - -delta_H -386.351 kJ/mol # Calculated enthalpy of reaction Epidote-ord + FeCa2Al2(OH)(SiO4)3 + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O + log_k 32.9296 + -delta_H -386.351 kJ/mol # Calculated enthalpy of reaction Epidote-ord # Enthalpy of formation: -1544.02 kcal/mol - -analytic 1.9379e+001 -3.2870e-002 1.5692e+004 -1.1901e+001 2.4485e+002 + -analytic 1.9379e+1 -3.287e-2 1.5692e+4 -1.1901e+1 2.4485e+2 # -Range: 0-300 Epsomite - MgSO4:7H2O = + 1.0000 Mg++ + 1.0000 SO4-- + 7.0000 H2O - log_k -1.9623 - -delta_H 0 # Not possible to calculate enthalpy of reaction Epsomite + MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O + log_k -1.9623 + -delta_H 0 # Not possible to calculate enthalpy of reaction Epsomite # Enthalpy of formation: 0 kcal/mol Er - Er +3.0000 H+ +0.7500 O2 = + 1.0000 Er+++ + 1.5000 H2O - log_k 181.7102 - -delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Er + Er + 3 H+ + 0.75 O2 = Er+3 + 1.5 H2O + log_k 181.7102 + -delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Er # Enthalpy of formation: 0 kJ/mol - -analytic -1.4459e+002 -3.8221e-002 6.4073e+004 5.1047e+001 -3.1503e+005 + -analytic -1.4459e+2 -3.8221e-2 6.4073e+4 5.1047e+1 -3.1503e+5 # -Range: 0-300 Er(OH)3 - Er(OH)3 +3.0000 H+ = + 1.0000 Er+++ + 3.0000 H2O - log_k 14.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3 + Er(OH)3 + 3 H+ = Er+3 + 3 H2O + log_k 14.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3 # Enthalpy of formation: 0 kcal/mol Er(OH)3(am) - Er(OH)3 +3.0000 H+ = + 1.0000 Er+++ + 3.0000 H2O - log_k 18.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3(am) + Er(OH)3 + 3 H+ = Er+3 + 3 H2O + log_k 18.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3(am) # Enthalpy of formation: 0 kcal/mol Er2(CO3)3 - Er2(CO3)3 +3.0000 H+ = + 2.0000 Er+++ + 3.0000 HCO3- - log_k -2.6136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er2(CO3)3 + Er2(CO3)3 + 3 H+ = 2 Er+3 + 3 HCO3- + log_k -2.6136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er2(CO3)3 # Enthalpy of formation: 0 kcal/mol Er2O3 - Er2O3 +6.0000 H+ = + 2.0000 Er+++ + 3.0000 H2O - log_k 42.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er2O3 + Er2O3 + 6 H+ = 2 Er+3 + 3 H2O + log_k 42.1 + -delta_H 0 # Not possible to calculate enthalpy of reaction Er2O3 # Enthalpy of formation: 0 kcal/mol ErF3:.5H2O - ErF3:.5H2O = + 0.5000 H2O + 1.0000 Er+++ + 3.0000 F- - log_k -16.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction ErF3:.5H2O + ErF3:.5H2O = 0.5 H2O + Er+3 + 3 F- + log_k -16.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction ErF3:.5H2O # Enthalpy of formation: 0 kcal/mol ErPO4:10H2O - ErPO4:10H2O +1.0000 H+ = + 1.0000 Er+++ + 1.0000 HPO4-- + 10.0000 H2O - log_k -11.8782 - -delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4:10H2O + ErPO4:10H2O + H+ = Er+3 + HPO4-2 + 10 H2O + log_k -11.8782 + -delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4:10H2O # Enthalpy of formation: 0 kcal/mol Erythrite - Co3(AsO4)2:8H2O +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Co++ + 8.0000 H2O - log_k 6.3930 - -delta_H 0 # Not possible to calculate enthalpy of reaction Erythrite + Co3(AsO4)2:8H2O + 4 H+ = 2 H2AsO4- + 3 Co+2 + 8 H2O + log_k 6.393 + -delta_H 0 # Not possible to calculate enthalpy of reaction Erythrite # Enthalpy of formation: 0 kcal/mol Eskolaite - Cr2O3 +2.0000 H2O +1.5000 O2 = + 2.0000 CrO4-- + 4.0000 H+ - log_k -9.1306 - -delta_H -32.6877 kJ/mol # Calculated enthalpy of reaction Eskolaite + Cr2O3 + 2 H2O + 1.5 O2 = 2 CrO4-2 + 4 H+ + log_k -9.1306 + -delta_H -32.6877 kJ/mol # Calculated enthalpy of reaction Eskolaite # Enthalpy of formation: -1139.74 kJ/mol - -analytic -2.0411e+002 -1.2809e-001 2.2197e+003 9.1186e+001 3.4697e+001 + -analytic -2.0411e+2 -1.2809e-1 2.2197e+3 9.1186e+1 3.4697e+1 # -Range: 0-300 Ettringite - Ca6Al2(SO4)3(OH)12:26H2O +12.0000 H+ = + 2.0000 Al+++ + 3.0000 SO4-- + 6.0000 Ca++ + 38.0000 H2O - log_k 62.5362 - -delta_H -382.451 kJ/mol # Calculated enthalpy of reaction Ettringite + Ca6Al2(SO4)3(OH)12:26H2O + 12 H+ = 2 Al+3 + 3 SO4-2 + 6 Ca+2 + 38 H2O + log_k 62.5362 + -delta_H -382.451 kJ/mol # Calculated enthalpy of reaction Ettringite # Enthalpy of formation: -4193 kcal/mol - -analytic -1.0576e+003 -1.1585e-001 5.9580e+004 3.8585e+002 1.0121e+003 + -analytic -1.0576e+3 -1.1585e-1 5.958e+4 3.8585e+2 1.0121e+3 # -Range: 0-200 Eu - Eu +3.0000 H+ +0.7500 O2 = + 1.0000 Eu+++ + 1.5000 H2O - log_k 165.1443 - -delta_H -1025.08 kJ/mol # Calculated enthalpy of reaction Eu + Eu + 3 H+ + 0.75 O2 = Eu+3 + 1.5 H2O + log_k 165.1443 + -delta_H -1025.08 kJ/mol # Calculated enthalpy of reaction Eu # Enthalpy of formation: 0 kJ/mol - -analytic -6.5749e+001 -2.8921e-002 5.4018e+004 2.3561e+001 8.4292e+002 + -analytic -6.5749e+1 -2.8921e-2 5.4018e+4 2.3561e+1 8.4292e+2 # -Range: 0-300 Eu(IO3)3:2H2O - Eu(IO3)3:2H2O = + 1.0000 Eu+++ + 2.0000 H2O + 3.0000 IO3- - log_k -11.6999 - -delta_H 20.8847 kJ/mol # Calculated enthalpy of reaction Eu(IO3)3:2H2O + Eu(IO3)3:2H2O = Eu+3 + 2 H2O + 3 IO3- + log_k -11.6999 + -delta_H 20.8847 kJ/mol # Calculated enthalpy of reaction Eu(IO3)3:2H2O # Enthalpy of formation: -1861.99 kJ/mol - -analytic -3.4616e+001 -1.9914e-002 -1.1966e+003 1.3276e+001 -2.0308e+001 + -analytic -3.4616e+1 -1.9914e-2 -1.1966e+3 1.3276e+1 -2.0308e+1 # -Range: 0-200 Eu(NO3)3:6H2O - Eu(NO3)3:6H2O = + 1.0000 Eu+++ + 3.0000 NO3- + 6.0000 H2O - log_k 1.3082 - -delta_H 15.2254 kJ/mol # Calculated enthalpy of reaction Eu(NO3)3:6H2O + Eu(NO3)3:6H2O = Eu+3 + 3 NO3- + 6 H2O + log_k 1.3082 + -delta_H 15.2254 kJ/mol # Calculated enthalpy of reaction Eu(NO3)3:6H2O # Enthalpy of formation: -2956.11 kJ/mol - -analytic -1.3205e+002 -2.0427e-002 3.9623e+003 5.0976e+001 6.7332e+001 + -analytic -1.3205e+2 -2.0427e-2 3.9623e+3 5.0976e+1 6.7332e+1 # -Range: 0-200 Eu(OH)2.5Cl.5 - Eu(OH)2.5Cl.5 +2.5000 H+ = + 0.5000 Cl- + 1.0000 Eu+++ + 2.5000 H2O - log_k 12.5546 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2.5Cl.5 + Eu(OH)2.5Cl.5 + 2.5 H+ = 0.5 Cl- + Eu+3 + 2.5 H2O + log_k 12.5546 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2.5Cl.5 # Enthalpy of formation: 0 kcal/mol Eu(OH)2Cl - Eu(OH)2Cl +2.0000 H+ = + 1.0000 Cl- + 1.0000 Eu+++ + 2.0000 H2O - log_k 8.7974 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2Cl + Eu(OH)2Cl + 2 H+ = Cl- + Eu+3 + 2 H2O + log_k 8.7974 + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2Cl # Enthalpy of formation: 0 kcal/mol Eu(OH)3 - Eu(OH)3 +3.0000 H+ = + 1.0000 Eu+++ + 3.0000 H2O - log_k 15.3482 - -delta_H -126.897 kJ/mol # Calculated enthalpy of reaction Eu(OH)3 + Eu(OH)3 + 3 H+ = Eu+3 + 3 H2O + log_k 15.3482 + -delta_H -126.897 kJ/mol # Calculated enthalpy of reaction Eu(OH)3 # Enthalpy of formation: -1336.04 kJ/mol - -analytic -6.3077e+001 -6.1421e-003 8.7323e+003 2.0595e+001 1.4831e+002 + -analytic -6.3077e+1 -6.1421e-3 8.7323e+3 2.0595e+1 1.4831e+2 # -Range: 0-200 Eu2(CO3)3:3H2O - Eu2(CO3)3:3H2O +3.0000 H+ = + 2.0000 Eu+++ + 3.0000 H2O + 3.0000 HCO3- - log_k -5.8707 - -delta_H -137.512 kJ/mol # Calculated enthalpy of reaction Eu2(CO3)3:3H2O + Eu2(CO3)3:3H2O + 3 H+ = 2 Eu+3 + 3 H2O + 3 HCO3- + log_k -5.8707 + -delta_H -137.512 kJ/mol # Calculated enthalpy of reaction Eu2(CO3)3:3H2O # Enthalpy of formation: -4000.65 kJ/mol - -analytic -1.4134e+002 -4.0240e-002 9.5883e+003 4.6591e+001 1.6287e+002 + -analytic -1.4134e+2 -4.024e-2 9.5883e+3 4.6591e+1 1.6287e+2 # -Range: 0-200 Eu2(SO4)3:8H2O - Eu2(SO4)3:8H2O = + 2.0000 Eu+++ + 3.0000 SO4-- + 8.0000 H2O - log_k -10.8524 - -delta_H -86.59 kJ/mol # Calculated enthalpy of reaction Eu2(SO4)3:8H2O + Eu2(SO4)3:8H2O = 2 Eu+3 + 3 SO4-2 + 8 H2O + log_k -10.8524 + -delta_H -86.59 kJ/mol # Calculated enthalpy of reaction Eu2(SO4)3:8H2O # Enthalpy of formation: -6139.77 kJ/mol - -analytic -5.6582e+001 -3.8846e-002 3.3821e+003 1.8561e+001 5.7452e+001 + -analytic -5.6582e+1 -3.8846e-2 3.3821e+3 1.8561e+1 5.7452e+1 # -Range: 0-200 Eu2O3(cubic) - Eu2O3 +6.0000 H+ = + 2.0000 Eu+++ + 3.0000 H2O - log_k 51.7818 - -delta_H -406.403 kJ/mol # Calculated enthalpy of reaction Eu2O3(cubic) + Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O + log_k 51.7818 + -delta_H -406.403 kJ/mol # Calculated enthalpy of reaction Eu2O3(cubic) # Enthalpy of formation: -1661.96 kJ/mol - -analytic -5.3469e+001 -1.2554e-002 2.1925e+004 1.4324e+001 3.7233e+002 + -analytic -5.3469e+1 -1.2554e-2 2.1925e+4 1.4324e+1 3.7233e+2 # -Range: 0-200 Eu2O3(monoclinic) - Eu2O3 +6.0000 H+ = + 2.0000 Eu+++ + 3.0000 H2O - log_k 53.3936 - -delta_H -417.481 kJ/mol # Calculated enthalpy of reaction Eu2O3(monoclinic) + Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O + log_k 53.3936 + -delta_H -417.481 kJ/mol # Calculated enthalpy of reaction Eu2O3(monoclinic) # Enthalpy of formation: -1650.88 kJ/mol - -analytic -5.4022e+001 -1.2627e-002 2.2508e+004 1.4416e+001 3.8224e+002 + -analytic -5.4022e+1 -1.2627e-2 2.2508e+4 1.4416e+1 3.8224e+2 # -Range: 0-200 Eu3O4 - Eu3O4 +8.0000 H+ = + 1.0000 Eu++ + 2.0000 Eu+++ + 4.0000 H2O - log_k 87.0369 - -delta_H -611.249 kJ/mol # Calculated enthalpy of reaction Eu3O4 + Eu3O4 + 8 H+ = Eu+2 + 2 Eu+3 + 4 H2O + log_k 87.0369 + -delta_H -611.249 kJ/mol # Calculated enthalpy of reaction Eu3O4 # Enthalpy of formation: -2270.56 kJ/mol - -analytic -1.1829e+002 -2.0354e-002 3.4981e+004 3.8007e+001 5.9407e+002 + -analytic -1.1829e+2 -2.0354e-2 3.4981e+4 3.8007e+1 5.9407e+2 # -Range: 0-200 EuBr3 - EuBr3 = + 1.0000 Eu+++ + 3.0000 Br- - log_k 29.8934 - -delta_H -217.166 kJ/mol # Calculated enthalpy of reaction EuBr3 + EuBr3 = Eu+3 + 3 Br- + log_k 29.8934 + -delta_H -217.166 kJ/mol # Calculated enthalpy of reaction EuBr3 # Enthalpy of formation: -752.769 kJ/mol - -analytic 6.0207e+001 -2.5234e-002 6.6823e+003 -1.8276e+001 1.1345e+002 + -analytic 6.0207e+1 -2.5234e-2 6.6823e+3 -1.8276e+1 1.1345e+2 # -Range: 0-200 EuCl2 - EuCl2 = + 1.0000 Eu++ + 2.0000 Cl- - log_k 5.9230 - -delta_H -39.2617 kJ/mol # Calculated enthalpy of reaction EuCl2 + EuCl2 = Eu+2 + 2 Cl- + log_k 5.923 + -delta_H -39.2617 kJ/mol # Calculated enthalpy of reaction EuCl2 # Enthalpy of formation: -822.5 kJ/mol - -analytic -2.5741e+001 -2.4956e-002 1.5713e+003 1.3670e+001 2.6691e+001 + -analytic -2.5741e+1 -2.4956e-2 1.5713e+3 1.367e+1 2.6691e+1 # -Range: 0-200 EuCl3 - EuCl3 = + 1.0000 Eu+++ + 3.0000 Cl- - log_k 19.7149 - -delta_H -170.861 kJ/mol # Calculated enthalpy of reaction EuCl3 + EuCl3 = Eu+3 + 3 Cl- + log_k 19.7149 + -delta_H -170.861 kJ/mol # Calculated enthalpy of reaction EuCl3 # Enthalpy of formation: -935.803 kJ/mol - -analytic 3.2865e+001 -3.1877e-002 4.9792e+003 -8.2294e+000 8.4542e+001 + -analytic 3.2865e+1 -3.1877e-2 4.9792e+3 -8.2294e+0 8.4542e+1 # -Range: 0-200 EuCl3:6H2O - EuCl3:6H2O = + 1.0000 Eu+++ + 3.0000 Cl- + 6.0000 H2O - log_k 4.9090 - -delta_H -40.0288 kJ/mol # Calculated enthalpy of reaction EuCl3:6H2O + EuCl3:6H2O = Eu+3 + 3 Cl- + 6 H2O + log_k 4.909 + -delta_H -40.0288 kJ/mol # Calculated enthalpy of reaction EuCl3:6H2O # Enthalpy of formation: -2781.66 kJ/mol - -analytic -1.0987e+002 -2.9851e-002 4.9991e+003 4.3198e+001 8.4930e+001 + -analytic -1.0987e+2 -2.9851e-2 4.9991e+3 4.3198e+1 8.493e+1 # -Range: 0-200 EuF3:0.5H2O - EuF3:0.5H2O = + 0.5000 H2O + 1.0000 Eu+++ + 3.0000 F- - log_k -16.4847 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuF3:0.5H2O + EuF3:0.5H2O = 0.5 H2O + Eu+3 + 3 F- + log_k -16.4847 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuF3:0.5H2O # Enthalpy of formation: 0 kcal/mol EuO - EuO +2.0000 H+ = + 1.0000 Eu++ + 1.0000 H2O - log_k 37.4800 - -delta_H -221.196 kJ/mol # Calculated enthalpy of reaction EuO + EuO + 2 H+ = Eu+2 + H2O + log_k 37.48 + -delta_H -221.196 kJ/mol # Calculated enthalpy of reaction EuO # Enthalpy of formation: -592.245 kJ/mol - -analytic -8.9517e+001 -1.7523e-002 1.4385e+004 3.3933e+001 2.2449e+002 + -analytic -8.9517e+1 -1.7523e-2 1.4385e+4 3.3933e+1 2.2449e+2 # -Range: 0-300 EuOCl - EuOCl +2.0000 H+ = + 1.0000 Cl- + 1.0000 Eu+++ + 1.0000 H2O - log_k 15.6683 - -delta_H -147.173 kJ/mol # Calculated enthalpy of reaction EuOCl + EuOCl + 2 H+ = Cl- + Eu+3 + H2O + log_k 15.6683 + -delta_H -147.173 kJ/mol # Calculated enthalpy of reaction EuOCl # Enthalpy of formation: -911.17 kJ/mol - -analytic -7.7446e+000 -1.4960e-002 6.6242e+003 2.2813e+000 1.1249e+002 + -analytic -7.7446e+0 -1.496e-2 6.6242e+3 2.2813e+0 1.1249e+2 # -Range: 0-200 EuOHCO3 - EuOHCO3 +2.0000 H+ = + 1.0000 Eu+++ + 1.0000 H2O + 1.0000 HCO3- - log_k 2.5239 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3 + EuOHCO3 + 2 H+ = Eu+3 + H2O + HCO3- + log_k 2.5239 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3 # Enthalpy of formation: 0 kcal/mol EuPO4:10H2O - EuPO4:10H2O +1.0000 H+ = + 1.0000 Eu+++ + 1.0000 HPO4-- + 10.0000 H2O - log_k -12.0782 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4:10H2O + EuPO4:10H2O + H+ = Eu+3 + HPO4-2 + 10 H2O + log_k -12.0782 + -delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4:10H2O # Enthalpy of formation: 0 kcal/mol EuS - EuS +1.0000 H+ = + 1.0000 Eu++ + 1.0000 HS- - log_k 14.9068 - -delta_H -96.4088 kJ/mol # Calculated enthalpy of reaction EuS + EuS + H+ = Eu+2 + HS- + log_k 14.9068 + -delta_H -96.4088 kJ/mol # Calculated enthalpy of reaction EuS # Enthalpy of formation: -447.302 kJ/mol - -analytic -4.1026e+001 -1.5582e-002 5.7842e+003 1.6639e+001 9.8238e+001 + -analytic -4.1026e+1 -1.5582e-2 5.7842e+3 1.6639e+1 9.8238e+1 # -Range: 0-200 EuSO4 - EuSO4 = + 1.0000 Eu++ + 1.0000 SO4-- - log_k -8.8449 - -delta_H 33.873 kJ/mol # Calculated enthalpy of reaction EuSO4 + EuSO4 = Eu+2 + SO4-2 + log_k -8.8449 + -delta_H 33.873 kJ/mol # Calculated enthalpy of reaction EuSO4 # Enthalpy of formation: -1471.08 kJ/mol - -analytic 3.0262e-001 -1.7571e-002 -3.0392e+003 2.5356e+000 -5.1610e+001 + -analytic 3.0262e-1 -1.7571e-2 -3.0392e+3 2.5356e+0 -5.161e+1 # -Range: 0-200 Eucryptite - LiAlSiO4 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Li+ + 1.0000 SiO2 + 2.0000 H2O - log_k 13.6106 - -delta_H -141.818 kJ/mol # Calculated enthalpy of reaction Eucryptite + LiAlSiO4 + 4 H+ = Al+3 + Li+ + SiO2 + 2 H2O + log_k 13.6106 + -delta_H -141.818 kJ/mol # Calculated enthalpy of reaction Eucryptite # Enthalpy of formation: -2124.41 kJ/mol - -analytic -2.2213e+000 -8.2498e-003 6.4838e+003 -1.4183e+000 1.0117e+002 + -analytic -2.2213e+0 -8.2498e-3 6.4838e+3 -1.4183e+0 1.0117e+2 # -Range: 0-300 Fayalite - Fe2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Fe++ + 2.0000 H2O - log_k 19.1113 - -delta_H -152.256 kJ/mol # Calculated enthalpy of reaction Fayalite + Fe2SiO4 + 4 H+ = SiO2 + 2 Fe+2 + 2 H2O + log_k 19.1113 + -delta_H -152.256 kJ/mol # Calculated enthalpy of reaction Fayalite # Enthalpy of formation: -354.119 kcal/mol - -analytic 1.3853e+001 -3.5501e-003 7.1496e+003 -6.8710e+000 -6.3310e+004 + -analytic 1.3853e+1 -3.5501e-3 7.1496e+3 -6.871e+0 -6.331e+4 # -Range: 0-300 Fe - Fe +2.0000 H+ +0.5000 O2 = + 1.0000 Fe++ + 1.0000 H2O - log_k 59.0325 - -delta_H -372.029 kJ/mol # Calculated enthalpy of reaction Fe + Fe + 2 H+ + 0.5 O2 = Fe+2 + H2O + log_k 59.0325 + -delta_H -372.029 kJ/mol # Calculated enthalpy of reaction Fe # Enthalpy of formation: 0 kcal/mol - -analytic -6.2882e+001 -2.0379e-002 2.0690e+004 2.3673e+001 3.2287e+002 + -analytic -6.2882e+1 -2.0379e-2 2.069e+4 2.3673e+1 3.2287e+2 # -Range: 0-300 Fe(OH)2 - Fe(OH)2 +2.0000 H+ = + 1.0000 Fe++ + 2.0000 H2O - log_k 13.9045 - -delta_H -95.4089 kJ/mol # Calculated enthalpy of reaction Fe(OH)2 + Fe(OH)2 + 2 H+ = Fe+2 + 2 H2O + log_k 13.9045 + -delta_H -95.4089 kJ/mol # Calculated enthalpy of reaction Fe(OH)2 # Enthalpy of formation: -568.525 kJ/mol - -analytic -8.6666e+001 -1.8440e-002 7.5723e+003 3.2597e+001 1.1818e+002 + -analytic -8.6666e+1 -1.844e-2 7.5723e+3 3.2597e+1 1.1818e+2 # -Range: 0-300 Fe(OH)3 - Fe(OH)3 +3.0000 H+ = + 1.0000 Fe+++ + 3.0000 H2O - log_k 5.6556 - -delta_H -84.0824 kJ/mol # Calculated enthalpy of reaction Fe(OH)3 + Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O + log_k 5.6556 + -delta_H -84.0824 kJ/mol # Calculated enthalpy of reaction Fe(OH)3 # Enthalpy of formation: -823.013 kJ/mol - -analytic -1.3316e+002 -3.1284e-002 7.9753e+003 4.9052e+001 1.2449e+002 + -analytic -1.3316e+2 -3.1284e-2 7.9753e+3 4.9052e+1 1.2449e+2 # -Range: 0-300 Fe2(SO4)3 - Fe2(SO4)3 = + 2.0000 Fe+++ + 3.0000 SO4-- - log_k 3.2058 - -delta_H -250.806 kJ/mol # Calculated enthalpy of reaction Fe2(SO4)3 + Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2 + log_k 3.2058 + -delta_H -250.806 kJ/mol # Calculated enthalpy of reaction Fe2(SO4)3 # Enthalpy of formation: -2577.16 kJ/mol - -analytic -5.8649e+002 -2.3718e-001 2.2736e+004 2.3601e+002 3.5495e+002 + -analytic -5.8649e+2 -2.3718e-1 2.2736e+4 2.3601e+2 3.5495e+2 # -Range: 0-300 FeF2 - FeF2 = + 1.0000 Fe++ + 2.0000 F- - log_k -2.3817 - -delta_H -51.6924 kJ/mol # Calculated enthalpy of reaction FeF2 + FeF2 = Fe+2 + 2 F- + log_k -2.3817 + -delta_H -51.6924 kJ/mol # Calculated enthalpy of reaction FeF2 # Enthalpy of formation: -711.26 kJ/mol - -analytic -2.5687e+002 -8.4091e-002 8.4262e+003 1.0154e+002 1.3156e+002 + -analytic -2.5687e+2 -8.4091e-2 8.4262e+3 1.0154e+2 1.3156e+2 # -Range: 0-300 FeF3 - FeF3 = + 1.0000 Fe+++ + 3.0000 F- - log_k -19.2388 - -delta_H -13.8072 kJ/mol # Calculated enthalpy of reaction FeF3 + FeF3 = Fe+3 + 3 F- + log_k -19.2388 + -delta_H -13.8072 kJ/mol # Calculated enthalpy of reaction FeF3 # Enthalpy of formation: -249 kcal/mol - -analytic -1.6215e+001 -3.7450e-002 -1.8926e+003 5.8485e+000 -3.2134e+001 + -analytic -1.6215e+1 -3.745e-2 -1.8926e+3 5.8485e+0 -3.2134e+1 # -Range: 0-200 FeO - FeO +2.0000 H+ = + 1.0000 Fe++ + 1.0000 H2O - log_k 13.5318 - -delta_H -106.052 kJ/mol # Calculated enthalpy of reaction FeO + FeO + 2 H+ = Fe+2 + H2O + log_k 13.5318 + -delta_H -106.052 kJ/mol # Calculated enthalpy of reaction FeO # Enthalpy of formation: -65.02 kcal/mol - -analytic -7.8750e+001 -1.8268e-002 7.6852e+003 2.9074e+001 1.1994e+002 + -analytic -7.875e+1 -1.8268e-2 7.6852e+3 2.9074e+1 1.1994e+2 # -Range: 0-300 FeSO4 - FeSO4 = + 1.0000 Fe++ + 1.0000 SO4-- - log_k 2.6565 - -delta_H -73.0878 kJ/mol # Calculated enthalpy of reaction FeSO4 + FeSO4 = Fe+2 + SO4-2 + log_k 2.6565 + -delta_H -73.0878 kJ/mol # Calculated enthalpy of reaction FeSO4 # Enthalpy of formation: -928.771 kJ/mol - -analytic -2.0794e+002 -7.6891e-002 7.8705e+003 8.3685e+001 1.2287e+002 + -analytic -2.0794e+2 -7.6891e-2 7.8705e+3 8.3685e+1 1.2287e+2 # -Range: 0-300 FeV2O4 - FeV2O4 +8.0000 H+ = + 1.0000 Fe++ + 2.0000 V+++ + 4.0000 H2O - log_k 280.5528 - -delta_H -1733.42 kJ/mol # Calculated enthalpy of reaction FeV2O4 + FeV2O4 + 8 H+ = Fe+2 + 2 V+3 + 4 H2O + log_k 280.5528 + -delta_H -1733.42 kJ/mol # Calculated enthalpy of reaction FeV2O4 # Enthalpy of formation: -5.8 kcal/mol - -analytic -1.6736e+002 -1.9398e-002 9.5736e+004 5.3582e+001 1.6258e+003 + -analytic -1.6736e+2 -1.9398e-2 9.5736e+4 5.3582e+1 1.6258e+3 # -Range: 0-200 Ferrite-Ca - CaFe2O4 +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Fe+++ + 4.0000 H2O - log_k 21.5217 - -delta_H -264.738 kJ/mol # Calculated enthalpy of reaction Ferrite-Ca + CaFe2O4 + 8 H+ = Ca+2 + 2 Fe+3 + 4 H2O + log_k 21.5217 + -delta_H -264.738 kJ/mol # Calculated enthalpy of reaction Ferrite-Ca # Enthalpy of formation: -363.494 kcal/mol - -analytic -2.8472e+002 -7.5870e-002 2.0688e+004 1.0485e+002 3.2289e+002 + -analytic -2.8472e+2 -7.587e-2 2.0688e+4 1.0485e+2 3.2289e+2 # -Range: 0-300 Ferrite-Cu - CuFe2O4 +8.0000 H+ = + 1.0000 Cu++ + 2.0000 Fe+++ + 4.0000 H2O - log_k 10.3160 - -delta_H -211.647 kJ/mol # Calculated enthalpy of reaction Ferrite-Cu + CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O + log_k 10.316 + -delta_H -211.647 kJ/mol # Calculated enthalpy of reaction Ferrite-Cu # Enthalpy of formation: -965.178 kJ/mol - -analytic -3.1271e+002 -7.9976e-002 1.8818e+004 1.1466e+002 2.9374e+002 + -analytic -3.1271e+2 -7.9976e-2 1.8818e+4 1.1466e+2 2.9374e+2 # -Range: 0-300 Ferrite-Dicalcium - Ca2Fe2O5 +10.0000 H+ = + 2.0000 Ca++ + 2.0000 Fe+++ + 5.0000 H2O - log_k 56.8331 - -delta_H -475.261 kJ/mol # Calculated enthalpy of reaction Ferrite-Dicalcium + Ca2Fe2O5 + 10 H+ = 2 Ca+2 + 2 Fe+3 + 5 H2O + log_k 56.8331 + -delta_H -475.261 kJ/mol # Calculated enthalpy of reaction Ferrite-Dicalcium # Enthalpy of formation: -2139.26 kJ/mol - -analytic -3.6277e+002 -9.5015e-002 3.3898e+004 1.3506e+002 5.2906e+002 + -analytic -3.6277e+2 -9.5015e-2 3.3898e+4 1.3506e+2 5.2906e+2 # -Range: 0-300 Ferrite-Mg - MgFe2O4 +8.0000 H+ = + 1.0000 Mg++ + 2.0000 Fe+++ + 4.0000 H2O - log_k 21.0551 - -delta_H -280.056 kJ/mol # Calculated enthalpy of reaction Ferrite-Mg + MgFe2O4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O + log_k 21.0551 + -delta_H -280.056 kJ/mol # Calculated enthalpy of reaction Ferrite-Mg # Enthalpy of formation: -1428.42 kJ/mol - -analytic -2.8297e+002 -7.4820e-002 2.1333e+004 1.0295e+002 3.3296e+002 + -analytic -2.8297e+2 -7.482e-2 2.1333e+4 1.0295e+2 3.3296e+2 # -Range: 0-300 Ferrite-Zn - ZnFe2O4 +8.0000 H+ = + 1.0000 Zn++ + 2.0000 Fe+++ + 4.0000 H2O - log_k 11.7342 - -delta_H -226.609 kJ/mol # Calculated enthalpy of reaction Ferrite-Zn + ZnFe2O4 + 8 H+ = Zn+2 + 2 Fe+3 + 4 H2O + log_k 11.7342 + -delta_H -226.609 kJ/mol # Calculated enthalpy of reaction Ferrite-Zn # Enthalpy of formation: -1169.29 kJ/mol - -analytic -2.9809e+002 -7.7263e-002 1.9067e+004 1.0866e+002 2.9761e+002 + -analytic -2.9809e+2 -7.7263e-2 1.9067e+4 1.0866e+2 2.9761e+2 # -Range: 0-300 Ferroselite - FeSe2 +0.5000 H2O = + 0.2500 O2 + 1.0000 Fe+++ + 1.0000 H+ + 2.0000 Se-- - log_k -80.7998 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ferroselite + FeSe2 + 0.5 H2O = 0.25 O2 + Fe+3 + H+ + 2 Se-2 + log_k -80.7998 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ferroselite # Enthalpy of formation: -25 kcal/mol - -analytic -7.2971e+001 -2.4992e-002 -1.6246e+004 2.1860e+001 -2.5348e+002 + -analytic -7.2971e+1 -2.4992e-2 -1.6246e+4 2.186e+1 -2.5348e+2 # -Range: 0-300 Ferrosilite - FeSiO3 +2.0000 H+ = + 1.0000 Fe++ + 1.0000 H2O + 1.0000 SiO2 - log_k 7.4471 - -delta_H -60.6011 kJ/mol # Calculated enthalpy of reaction Ferrosilite + FeSiO3 + 2 H+ = Fe+2 + H2O + SiO2 + log_k 7.4471 + -delta_H -60.6011 kJ/mol # Calculated enthalpy of reaction Ferrosilite # Enthalpy of formation: -285.658 kcal/mol - -analytic 9.0041e+000 3.7917e-003 5.1625e+003 -6.3009e+000 -3.9565e+005 + -analytic 9.0041e+0 3.7917e-3 5.1625e+3 -6.3009e+0 -3.9565e+5 # -Range: 0-300 Fluorapatite - Ca5(PO4)3F +3.0000 H+ = + 1.0000 F- + 3.0000 HPO4-- + 5.0000 Ca++ - log_k -24.9940 - -delta_H -90.8915 kJ/mol # Calculated enthalpy of reaction Fluorapatite + Ca5(PO4)3F + 3 H+ = F- + 3 HPO4-2 + 5 Ca+2 + log_k -24.994 + -delta_H -90.8915 kJ/mol # Calculated enthalpy of reaction Fluorapatite # Enthalpy of formation: -6836.12 kJ/mol - -analytic -9.3648e+002 -3.2688e-001 2.4398e+004 3.7461e+002 3.8098e+002 + -analytic -9.3648e+2 -3.2688e-1 2.4398e+4 3.7461e+2 3.8098e+2 # -Range: 0-300 Fluorite - CaF2 = + 1.0000 Ca++ + 2.0000 F- - log_k -10.0370 - -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction Fluorite + CaF2 = Ca+2 + 2 F- + log_k -10.037 + -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction Fluorite # Enthalpy of formation: -293 kcal/mol - -analytic -2.5036e+002 -8.4183e-002 4.9525e+003 1.0054e+002 7.7353e+001 + -analytic -2.5036e+2 -8.4183e-2 4.9525e+3 1.0054e+2 7.7353e+1 # -Range: 0-300 Forsterite - Mg2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Mg++ - log_k 27.8626 - -delta_H -205.614 kJ/mol # Calculated enthalpy of reaction Forsterite + Mg2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mg+2 + log_k 27.8626 + -delta_H -205.614 kJ/mol # Calculated enthalpy of reaction Forsterite # Enthalpy of formation: -520 kcal/mol - -analytic -7.6195e+001 -1.4013e-002 1.4763e+004 2.5090e+001 -3.0379e+005 + -analytic -7.6195e+1 -1.4013e-2 1.4763e+4 2.509e+1 -3.0379e+5 # -Range: 0-300 Foshagite - Ca4Si3O9(OH)2:0.5H2O +8.0000 H+ = + 3.0000 SiO2 + 4.0000 Ca++ + 5.5000 H2O - log_k 65.9210 - -delta_H -359.839 kJ/mol # Calculated enthalpy of reaction Foshagite + Ca4Si3O9(OH)2:0.5H2O + 8 H+ = 3 SiO2 + 4 Ca+2 + 5.5 H2O + log_k 65.921 + -delta_H -359.839 kJ/mol # Calculated enthalpy of reaction Foshagite # Enthalpy of formation: -1438.27 kcal/mol - -analytic 2.9983e+001 5.5272e-003 2.3427e+004 -1.3879e+001 -8.9461e+005 + -analytic 2.9983e+1 5.5272e-3 2.3427e+4 -1.3879e+1 -8.9461e+5 # -Range: 0-300 Frankdicksonite - BaF2 = + 1.0000 Ba++ + 2.0000 F- - log_k -5.7600 - -delta_H 0 # Not possible to calculate enthalpy of reaction Frankdicksonite + BaF2 = Ba+2 + 2 F- + log_k -5.76 + -delta_H 0 # Not possible to calculate enthalpy of reaction Frankdicksonite # Enthalpy of formation: 0 kcal/mol Freboldite - CoSe = + 1.0000 Co++ + 1.0000 Se-- - log_k -24.3358 - -delta_H 0 # Not possible to calculate enthalpy of reaction Freboldite + CoSe = Co+2 + Se-2 + log_k -24.3358 + -delta_H 0 # Not possible to calculate enthalpy of reaction Freboldite # Enthalpy of formation: -15.295 kcal/mol - -analytic -1.3763e+001 -1.6924e-003 -3.6938e+003 9.3574e-001 -6.2723e+001 + -analytic -1.3763e+1 -1.6924e-3 -3.6938e+3 9.3574e-1 -6.2723e+1 # -Range: 0-200 Ga - Ga +3.0000 H+ +0.7500 O2 = + 1.0000 Ga+++ + 1.5000 H2O - log_k 92.3567 - -delta_H -631.368 kJ/mol # Calculated enthalpy of reaction Ga + Ga + 3 H+ + 0.75 O2 = Ga+3 + 1.5 H2O + log_k 92.3567 + -delta_H -631.368 kJ/mol # Calculated enthalpy of reaction Ga # Enthalpy of formation: 0 kJ/mol - -analytic -1.3027e+002 -3.9539e-002 3.6027e+004 4.6280e+001 -8.5461e+004 + -analytic -1.3027e+2 -3.9539e-2 3.6027e+4 4.628e+1 -8.5461e+4 # -Range: 0-300 Galena - PbS +1.0000 H+ = + 1.0000 HS- + 1.0000 Pb++ - log_k -14.8544 - -delta_H 83.1361 kJ/mol # Calculated enthalpy of reaction Galena + PbS + H+ = HS- + Pb+2 + log_k -14.8544 + -delta_H 83.1361 kJ/mol # Calculated enthalpy of reaction Galena # Enthalpy of formation: -23.5 kcal/mol - -analytic -1.2124e+002 -4.3477e-002 -1.6463e+003 5.0454e+001 -2.5654e+001 + -analytic -1.2124e+2 -4.3477e-2 -1.6463e+3 5.0454e+1 -2.5654e+1 # -Range: 0-300 Gaylussite - CaNa2(CO3)2:5H2O +2.0000 H+ = + 1.0000 Ca++ + 2.0000 HCO3- + 2.0000 Na+ + 5.0000 H2O - log_k 11.1641 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gaylussite + CaNa2(CO3)2:5H2O + 2 H+ = Ca+2 + 2 HCO3- + 2 Na+ + 5 H2O + log_k 11.1641 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gaylussite # Enthalpy of formation: 0 kcal/mol Gd - Gd +3.0000 H+ +0.7500 O2 = + 1.0000 Gd+++ + 1.5000 H2O - log_k 180.7573 - -delta_H -1106.67 kJ/mol # Calculated enthalpy of reaction Gd + Gd + 3 H+ + 0.75 O2 = Gd+3 + 1.5 H2O + log_k 180.7573 + -delta_H -1106.67 kJ/mol # Calculated enthalpy of reaction Gd # Enthalpy of formation: 0 kJ/mol - -analytic -3.3949e+002 -6.5698e-002 7.4278e+004 1.2189e+002 -9.7055e+005 + -analytic -3.3949e+2 -6.5698e-2 7.4278e+4 1.2189e+2 -9.7055e+5 # -Range: 0-300 Gd(OH)3 - Gd(OH)3 +3.0000 H+ = + 1.0000 Gd+++ + 3.0000 H2O - log_k 15.5852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3 + Gd(OH)3 + 3 H+ = Gd+3 + 3 H2O + log_k 15.5852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3 # Enthalpy of formation: 0 kcal/mol Gd(OH)3(am) - Gd(OH)3 +3.0000 H+ = + 1.0000 Gd+++ + 3.0000 H2O - log_k 17.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3(am) + Gd(OH)3 + 3 H+ = Gd+3 + 3 H2O + log_k 17.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3(am) # Enthalpy of formation: 0 kcal/mol Gd2(CO3)3 - Gd2(CO3)3 +3.0000 H+ = + 2.0000 Gd+++ + 3.0000 HCO3- - log_k -3.7136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd2(CO3)3 + Gd2(CO3)3 + 3 H+ = 2 Gd+3 + 3 HCO3- + log_k -3.7136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd2(CO3)3 # Enthalpy of formation: 0 kcal/mol Gd2O3 - Gd2O3 +6.0000 H+ = + 2.0000 Gd+++ + 3.0000 H2O - log_k 53.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd2O3 + Gd2O3 + 6 H+ = 2 Gd+3 + 3 H2O + log_k 53.8 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd2O3 # Enthalpy of formation: 0 kcal/mol GdF3:.5H2O - GdF3:.5H2O = + 0.5000 H2O + 1.0000 Gd+++ + 3.0000 F- - log_k -16.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction GdF3:.5H2O + GdF3:.5H2O = 0.5 H2O + Gd+3 + 3 F- + log_k -16.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction GdF3:.5H2O # Enthalpy of formation: 0 kcal/mol GdPO4:10H2O - GdPO4:10H2O +1.0000 H+ = + 1.0000 Gd+++ + 1.0000 HPO4-- + 10.0000 H2O - log_k -11.9782 - -delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4:10H2O + GdPO4:10H2O + H+ = Gd+3 + HPO4-2 + 10 H2O + log_k -11.9782 + -delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4:10H2O # Enthalpy of formation: 0 kcal/mol Gehlenite - Ca2Al2SiO7 +10.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 2.0000 Ca++ + 5.0000 H2O - log_k 56.2997 - -delta_H -489.934 kJ/mol # Calculated enthalpy of reaction Gehlenite + Ca2Al2SiO7 + 10 H+ = SiO2 + 2 Al+3 + 2 Ca+2 + 5 H2O + log_k 56.2997 + -delta_H -489.934 kJ/mol # Calculated enthalpy of reaction Gehlenite # Enthalpy of formation: -951.225 kcal/mol - -analytic -2.1784e+002 -6.7200e-002 2.9779e+004 7.8488e+001 4.6473e+002 + -analytic -2.1784e+2 -6.72e-2 2.9779e+4 7.8488e+1 4.6473e+2 # -Range: 0-300 Gibbsite - Al(OH)3 +3.0000 H+ = + 1.0000 Al+++ + 3.0000 H2O - log_k 7.7560 - -delta_H -102.788 kJ/mol # Calculated enthalpy of reaction Gibbsite + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 7.756 + -delta_H -102.788 kJ/mol # Calculated enthalpy of reaction Gibbsite # Enthalpy of formation: -309.065 kcal/mol - -analytic -1.1403e+002 -3.6453e-002 7.7236e+003 4.3134e+001 1.2055e+002 + -analytic -1.1403e+2 -3.6453e-2 7.7236e+3 4.3134e+1 1.2055e+2 # -Range: 0-300 Gismondine - Ca2Al4Si4O16:9H2O +16.0000 H+ = + 2.0000 Ca++ + 4.0000 Al+++ + 4.0000 SiO2 + 17.0000 H2O - log_k 41.7170 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gismondine + Ca2Al4Si4O16:9H2O + 16 H+ = 2 Ca+2 + 4 Al+3 + 4 SiO2 + 17 H2O + log_k 41.717 + -delta_H 0 # Not possible to calculate enthalpy of reaction Gismondine # Enthalpy of formation: 0 kcal/mol Glauberite - Na2Ca(SO4)2 = + 1.0000 Ca++ + 2.0000 Na+ + 2.0000 SO4-- - log_k -5.4690 - -delta_H 0 # Not possible to calculate enthalpy of reaction Glauberite + Na2Ca(SO4)2 = Ca+2 + 2 Na+ + 2 SO4-2 + log_k -5.469 + -delta_H 0 # Not possible to calculate enthalpy of reaction Glauberite # Enthalpy of formation: 0 kcal/mol Goethite - FeOOH +3.0000 H+ = + 1.0000 Fe+++ + 2.0000 H2O - log_k 0.5345 - -delta_H -61.9291 kJ/mol # Calculated enthalpy of reaction Goethite + FeOOH + 3 H+ = Fe+3 + 2 H2O + log_k 0.5345 + -delta_H -61.9291 kJ/mol # Calculated enthalpy of reaction Goethite # Enthalpy of formation: -559.328 kJ/mol - -analytic -6.0331e+001 -1.0847e-002 4.7759e+003 1.9429e+001 8.1122e+001 + -analytic -6.0331e+1 -1.0847e-2 4.7759e+3 1.9429e+1 8.1122e+1 # -Range: 0-200 Greenalite - Fe3Si2O5(OH)4 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 Fe++ + 5.0000 H2O - log_k 22.6701 - -delta_H -165.297 kJ/mol # Calculated enthalpy of reaction Greenalite + Fe3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Fe+2 + 5 H2O + log_k 22.6701 + -delta_H -165.297 kJ/mol # Calculated enthalpy of reaction Greenalite # Enthalpy of formation: -787.778 kcal/mol - -analytic -1.4187e+001 -3.8377e-003 1.1710e+004 1.6442e+000 -4.8290e+005 + -analytic -1.4187e+1 -3.8377e-3 1.171e+4 1.6442e+0 -4.829e+5 # -Range: 0-300 Grossular - Ca3Al2(SiO4)3 +12.0000 H+ = + 2.0000 Al+++ + 3.0000 Ca++ + 3.0000 SiO2 + 6.0000 H2O - log_k 51.9228 - -delta_H -432.006 kJ/mol # Calculated enthalpy of reaction Grossular + Ca3Al2(SiO4)3 + 12 H+ = 2 Al+3 + 3 Ca+2 + 3 SiO2 + 6 H2O + log_k 51.9228 + -delta_H -432.006 kJ/mol # Calculated enthalpy of reaction Grossular # Enthalpy of formation: -1582.74 kcal/mol - -analytic 2.9389e+001 -2.2478e-002 2.0323e+004 -1.4624e+001 -2.5674e+005 + -analytic 2.9389e+1 -2.2478e-2 2.0323e+4 -1.4624e+1 -2.5674e+5 # -Range: 0-300 Gypsum - CaSO4:2H2O = + 1.0000 Ca++ + 1.0000 SO4-- + 2.0000 H2O - log_k -4.4823 - -delta_H -1.66746 kJ/mol # Calculated enthalpy of reaction Gypsum + CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O + log_k -4.4823 + -delta_H -1.66746 kJ/mol # Calculated enthalpy of reaction Gypsum # Enthalpy of formation: -2022.69 kJ/mol - -analytic -2.4417e+002 -8.3329e-002 5.5958e+003 9.9301e+001 8.7389e+001 + -analytic -2.4417e+2 -8.3329e-2 5.5958e+3 9.9301e+1 8.7389e+1 # -Range: 0-300 Gyrolite - Ca2Si3O7(OH)2:1.5H2O +4.0000 H+ = + 2.0000 Ca++ + 3.0000 SiO2 + 4.5000 H2O - log_k 22.9099 - -delta_H -82.862 kJ/mol # Calculated enthalpy of reaction Gyrolite + Ca2Si3O7(OH)2:1.5H2O + 4 H+ = 2 Ca+2 + 3 SiO2 + 4.5 H2O + log_k 22.9099 + -delta_H -82.862 kJ/mol # Calculated enthalpy of reaction Gyrolite # Enthalpy of formation: -1176.55 kcal/mol - -analytic -2.4416e+001 1.4646e-002 1.6181e+004 2.3723e+000 -1.5369e+006 + -analytic -2.4416e+1 1.4646e-2 1.6181e+4 2.3723e+0 -1.5369e+6 # -Range: 0-300 HTcO4 - HTcO4 = + 1.0000 H+ + 1.0000 TcO4- - log_k 5.9566 - -delta_H -12.324 kJ/mol # Calculated enthalpy of reaction HTcO4 + HTcO4 = H+ + TcO4- + log_k 5.9566 + -delta_H -12.324 kJ/mol # Calculated enthalpy of reaction HTcO4 # Enthalpy of formation: -703.945 kJ/mol - -analytic 3.0005e+001 7.6416e-003 -5.3546e+001 -1.0568e+001 -9.1953e-001 + -analytic 3.0005e+1 7.6416e-3 -5.3546e+1 -1.0568e+1 -9.1953e-1 # -Range: 0-200 Haiweeite - Ca(UO2)2(Si2O5)3:5H2O +6.0000 H+ = + 1.0000 Ca++ + 2.0000 UO2++ + 6.0000 SiO2 + 8.0000 H2O - log_k -7.0413 - -delta_H 0 # Not possible to calculate enthalpy of reaction Haiweeite + Ca(UO2)2(Si2O5)3:5H2O + 6 H+ = Ca+2 + 2 UO2+2 + 6 SiO2 + 8 H2O + log_k -7.0413 + -delta_H 0 # Not possible to calculate enthalpy of reaction Haiweeite # Enthalpy of formation: 0 kcal/mol Halite - NaCl = + 1.0000 Cl- + 1.0000 Na+ - log_k 1.5855 - -delta_H 3.7405 kJ/mol # Calculated enthalpy of reaction Halite + NaCl = Cl- + Na+ + log_k 1.5855 + -delta_H 3.7405 kJ/mol # Calculated enthalpy of reaction Halite # Enthalpy of formation: -98.26 kcal/mol - -analytic -1.0163e+002 -3.4761e-002 2.2796e+003 4.2802e+001 3.5602e+001 + -analytic -1.0163e+2 -3.4761e-2 2.2796e+3 4.2802e+1 3.5602e+1 # -Range: 0-300 Hatrurite - Ca3SiO5 +6.0000 H+ = + 1.0000 SiO2 + 3.0000 Ca++ + 3.0000 H2O - log_k 73.4056 - -delta_H -434.684 kJ/mol # Calculated enthalpy of reaction Hatrurite + Ca3SiO5 + 6 H+ = SiO2 + 3 Ca+2 + 3 H2O + log_k 73.4056 + -delta_H -434.684 kJ/mol # Calculated enthalpy of reaction Hatrurite # Enthalpy of formation: -700.234 kcal/mol - -analytic -4.5448e+001 -1.9998e-002 2.3800e+004 1.8494e+001 -7.3385e+004 + -analytic -4.5448e+1 -1.9998e-2 2.38e+4 1.8494e+1 -7.3385e+4 # -Range: 0-300 Hausmannite - Mn3O4 +8.0000 H+ = + 1.0000 Mn++ + 2.0000 Mn+++ + 4.0000 H2O - log_k 10.1598 - -delta_H -268.121 kJ/mol # Calculated enthalpy of reaction Hausmannite + Mn3O4 + 8 H+ = Mn+2 + 2 Mn+3 + 4 H2O + log_k 10.1598 + -delta_H -268.121 kJ/mol # Calculated enthalpy of reaction Hausmannite # Enthalpy of formation: -1387.83 kJ/mol - -analytic -2.0600e+002 -2.2214e-002 2.0160e+004 6.2700e+001 3.1464e+002 + -analytic -2.06e+2 -2.2214e-2 2.016e+4 6.27e+1 3.1464e+2 # -Range: 0-300 Heazlewoodite - Ni3S2 +4.0000 H+ +0.5000 O2 = + 1.0000 H2O + 2.0000 HS- + 3.0000 Ni++ - log_k 28.2477 - -delta_H -270.897 kJ/mol # Calculated enthalpy of reaction Heazlewoodite + Ni3S2 + 4 H+ + 0.5 O2 = H2O + 2 HS- + 3 Ni+2 + log_k 28.2477 + -delta_H -270.897 kJ/mol # Calculated enthalpy of reaction Heazlewoodite # Enthalpy of formation: -203.012 kJ/mol - -analytic -3.5439e+002 -1.1740e-001 2.1811e+004 1.3919e+002 3.4044e+002 + -analytic -3.5439e+2 -1.174e-1 2.1811e+4 1.3919e+2 3.4044e+2 # -Range: 0-300 Hedenbergite - CaFe(SiO3)2 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 Fe++ + 2.0000 H2O + 2.0000 SiO2 - log_k 19.6060 - -delta_H -124.507 kJ/mol # Calculated enthalpy of reaction Hedenbergite + CaFe(SiO3)2 + 4 H+ = Ca+2 + Fe+2 + 2 H2O + 2 SiO2 + log_k 19.606 + -delta_H -124.507 kJ/mol # Calculated enthalpy of reaction Hedenbergite # Enthalpy of formation: -678.276 kcal/mol - -analytic -1.9473e+001 1.5288e-003 1.2910e+004 2.1729e+000 -9.0058e+005 + -analytic -1.9473e+1 1.5288e-3 1.291e+4 2.1729e+0 -9.0058e+5 # -Range: 0-300 Hematite - Fe2O3 +6.0000 H+ = + 2.0000 Fe+++ + 3.0000 H2O - log_k 0.1086 - -delta_H -129.415 kJ/mol # Calculated enthalpy of reaction Hematite + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + log_k 0.1086 + -delta_H -129.415 kJ/mol # Calculated enthalpy of reaction Hematite # Enthalpy of formation: -197.72 kcal/mol - -analytic -2.2015e+002 -6.0290e-002 1.1812e+004 8.0253e+001 1.8438e+002 + -analytic -2.2015e+2 -6.029e-2 1.1812e+4 8.0253e+1 1.8438e+2 # -Range: 0-300 Hercynite - FeAl2O4 +8.0000 H+ = + 1.0000 Fe++ + 2.0000 Al+++ + 4.0000 H2O - log_k 28.8484 - -delta_H -345.961 kJ/mol # Calculated enthalpy of reaction Hercynite + FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O + log_k 28.8484 + -delta_H -345.961 kJ/mol # Calculated enthalpy of reaction Hercynite # Enthalpy of formation: -1966.45 kJ/mol - -analytic -3.1848e+002 -7.9501e-002 2.5892e+004 1.1483e+002 4.0412e+002 + -analytic -3.1848e+2 -7.9501e-2 2.5892e+4 1.1483e+2 4.0412e+2 # -Range: 0-300 Herzenbergite - SnS +1.0000 H+ = + 1.0000 HS- + 1.0000 Sn++ - log_k -15.5786 - -delta_H 81.6466 kJ/mol # Calculated enthalpy of reaction Herzenbergite + SnS + H+ = HS- + Sn+2 + log_k -15.5786 + -delta_H 81.6466 kJ/mol # Calculated enthalpy of reaction Herzenbergite # Enthalpy of formation: -25.464 kcal/mol - -analytic -1.3576e+002 -4.6594e-002 -1.1572e+003 5.5740e+001 -1.8018e+001 + -analytic -1.3576e+2 -4.6594e-2 -1.1572e+3 5.574e+1 -1.8018e+1 # -Range: 0-300 Heulandite # Ba.065Sr.175Ca.585K.132Na.383Al2.165Si6.835O18:6 +8.6600 H+ = + 0.0650 Ba++ + 0.1320 K+ + 0.1750 Sr++ + 0.3830 Na+ + 0.5850 Ca++ + 2.1650 Al+++ + 6.8350 SiO2 + 10.3300 H2O - Ba.065Sr.175Ca.585K.132Na.383Al2.165Si6.835O18:6H2O +8.6600 H+ = + 0.0650 Ba++ + 0.1320 K+ + 0.1750 Sr++ + 0.3830 Na+ + 0.5850 Ca++ + 2.1650 Al+++ + 6.8350 SiO2 + 10.3300 H2O - log_k 3.3506 - -delta_H -97.2942 kJ/mol # Calculated enthalpy of reaction Heulandite + Ba.065Sr.175Ca.585K.132Na.383Al2.165Si6.835O18:6H2O + 8.66 H+ = 0.065 Ba+2 + 0.132 K+ + 0.175 Sr+2 + 0.383 Na+ + 0.585 Ca+2 + 2.165 Al+3 + 6.835 SiO2 + 10.33 H2O + log_k 3.3506 + -delta_H -97.2942 kJ/mol # Calculated enthalpy of reaction Heulandite # Enthalpy of formation: -10594.5 kJ/mol - -analytic -1.8364e+001 2.7879e-002 2.8426e+004 -1.7427e+001 -3.4723e+006 + -analytic -1.8364e+1 2.7879e-2 2.8426e+4 -1.7427e+1 -3.4723e+6 # -Range: 0-300 Hexahydrite - MgSO4:6H2O = + 1.0000 Mg++ + 1.0000 SO4-- + 6.0000 H2O - log_k -1.7268 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hexahydrite + MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O + log_k -1.7268 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hexahydrite # Enthalpy of formation: 0 kcal/mol Hf(s) - Hf +4.0000 H+ +1.0000 O2 = + 1.0000 Hf++++ + 2.0000 H2O - log_k 189.9795 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hf + Hf + 4 H+ + O2 = Hf+4 + 2 H2O + log_k 189.9795 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf # Enthalpy of formation: -0.003 kJ/mol HfB2 - HfB2 +2.7500 H+ +2.2500 H2O = + 0.7500 B(OH)3 + 1.0000 Hf++++ + 1.2500 BH4- - log_k 55.7691 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfB2 + HfB2 + 2.75 H+ + 2.25 H2O = 0.75 B(OH)3 + Hf+4 + 1.25 BH4- + log_k 55.7691 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfB2 # Enthalpy of formation: -78.6 kJ/mol HfBr2 - HfBr2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 Br- - log_k 114.9446 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfBr2 + HfBr2 + 2 H+ + 0.5 O2 = H2O + Hf+4 + 2 Br- + log_k 114.9446 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfBr2 # Enthalpy of formation: -98 kJ/mol HfBr4 - HfBr4 = + 1.0000 Hf++++ + 4.0000 Br- - log_k 48.2921 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfBr4 + HfBr4 = Hf+4 + 4 Br- + log_k 48.2921 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfBr4 # Enthalpy of formation: -183.1 kJ/mol HfC - HfC +3.0000 H+ +2.0000 O2 = + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Hf++++ - log_k 215.0827 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfC + HfC + 3 H+ + 2 O2 = H2O + HCO3- + Hf+4 + log_k 215.0827 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfC # Enthalpy of formation: -54 kJ/mol HfCl2 - HfCl2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 Cl- - log_k 109.1624 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfCl2 + HfCl2 + 2 H+ + 0.5 O2 = H2O + Hf+4 + 2 Cl- + log_k 109.1624 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfCl2 # Enthalpy of formation: -125 kJ/mol HfCl4 - HfCl4 = + 1.0000 Hf++++ + 4.0000 Cl- - log_k 38.0919 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfCl4 + HfCl4 = Hf+4 + 4 Cl- + log_k 38.0919 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfCl4 # Enthalpy of formation: -236.7 kJ/mol HfF2 - HfF2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 F- - log_k 81.7647 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfF2 + HfF2 + 2 H+ + 0.5 O2 = H2O + Hf+4 + 2 F- + log_k 81.7647 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfF2 # Enthalpy of formation: -235 kJ/mol HfF4 - HfF4 = + 1.0000 Hf++++ + 4.0000 F- - log_k -19.2307 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfF4 + HfF4 = Hf+4 + 4 F- + log_k -19.2307 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfF4 # Enthalpy of formation: -461.4 kJ/mol HfI2 - HfI2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hf++++ + 2.0000 I- - log_k 117.4971 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfI2 + HfI2 + 2 H+ + 0.5 O2 = H2O + Hf+4 + 2 I- + log_k 117.4971 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfI2 # Enthalpy of formation: -65 kJ/mol HfI4 - HfI4 = + 1.0000 Hf++++ + 4.0000 I- - log_k 54.1798 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfI4 + HfI4 = Hf+4 + 4 I- + log_k 54.1798 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfI4 # Enthalpy of formation: -118 kJ/mol HfN - HfN +4.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Hf++++ + 1.0000 NH3 - log_k 69.4646 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfN + HfN + 4 H+ + 0.25 O2 = 0.5 H2O + Hf+4 + NH3 + log_k 69.4646 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfN # Enthalpy of formation: -89.3 kJ/mol HfO2 - HfO2 +4.0000 H+ = + 1.0000 Hf++++ + 2.0000 H2O - log_k 1.1829 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfO2 + HfO2 + 4 H+ = Hf+4 + 2 H2O + log_k 1.1829 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfO2 # Enthalpy of formation: -267.1 kJ/mol HfS2 - HfS2 +2.0000 H+ = + 1.0000 Hf++++ + 2.0000 HS- - log_k -1.5845 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfS2 + HfS2 + 2 H+ = Hf+4 + 2 HS- + log_k -1.5845 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfS2 # Enthalpy of formation: -140 kJ/mol HfS3 - HfS3 +1.0000 H+ = + 1.0000 HS- + 1.0000 Hf++++ + 1.0000 S2-- - log_k -18.9936 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfS3 + HfS3 + H+ = HS- + Hf+4 + S2-2 + log_k -18.9936 + -delta_H 0 # Not possible to calculate enthalpy of reaction HfS3 # Enthalpy of formation: -149 kJ/mol Hg2SO4 - Hg2SO4 = + 1.0000 Hg2++ + 1.0000 SO4-- - log_k -6.1170 - -delta_H 0.30448 kJ/mol # Calculated enthalpy of reaction Hg2SO4 + Hg2SO4 = Hg2+2 + SO4-2 + log_k -6.117 + -delta_H 0.30448 kJ/mol # Calculated enthalpy of reaction Hg2SO4 # Enthalpy of formation: -743.09 kJ/mol - -analytic -3.2342e+001 -1.9881e-002 1.6292e+003 1.0781e+001 2.7677e+001 + -analytic -3.2342e+1 -1.9881e-2 1.6292e+3 1.0781e+1 2.7677e+1 # -Range: 0-200 Hg2SeO3 - Hg2SeO3 = + 1.0000 Hg2++ + 1.0000 SeO3-- - log_k -14.2132 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hg2SeO3 + Hg2SeO3 = Hg2+2 + SeO3-2 + log_k -14.2132 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hg2SeO3 # Enthalpy of formation: 0 kcal/mol HgSeO3 - HgSeO3 = + 1.0000 Hg++ + 1.0000 SeO3-- - log_k -13.8957 - -delta_H 0 # Not possible to calculate enthalpy of reaction HgSeO3 + HgSeO3 = Hg+2 + SeO3-2 + log_k -13.8957 + -delta_H 0 # Not possible to calculate enthalpy of reaction HgSeO3 # Enthalpy of formation: 0 kcal/mol Hillebrandite - Ca2SiO3(OH)2:0.17H2O +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Ca++ + 3.1700 H2O - log_k 36.8190 - -delta_H -203.074 kJ/mol # Calculated enthalpy of reaction Hillebrandite + Ca2SiO3(OH)2:0.17H2O + 4 H+ = SiO2 + 2 Ca+2 + 3.17 H2O + log_k 36.819 + -delta_H -203.074 kJ/mol # Calculated enthalpy of reaction Hillebrandite # Enthalpy of formation: -637.404 kcal/mol - -analytic -1.9360e+001 -7.5176e-003 1.1947e+004 8.0558e+000 -1.4504e+005 + -analytic -1.936e+1 -7.5176e-3 1.1947e+4 8.0558e+0 -1.4504e+5 # -Range: 0-300 Hinsdalite - Al3PPbSO8(OH)6 +7.0000 H+ = + 1.0000 HPO4-- + 1.0000 Pb++ + 1.0000 SO4-- + 3.0000 Al+++ + 6.0000 H2O - log_k 9.8218 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hinsdalite + Al3PPbSO8(OH)6 + 7 H+ = HPO4-2 + Pb+2 + SO4-2 + 3 Al+3 + 6 H2O + log_k 9.8218 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hinsdalite # Enthalpy of formation: 0 kcal/mol Ho - Ho +3.0000 H+ +0.7500 O2 = + 1.0000 Ho+++ + 1.5000 H2O - log_k 182.8097 - -delta_H -1126.75 kJ/mol # Calculated enthalpy of reaction Ho + Ho + 3 H+ + 0.75 O2 = Ho+3 + 1.5 H2O + log_k 182.8097 + -delta_H -1126.75 kJ/mol # Calculated enthalpy of reaction Ho # Enthalpy of formation: 0 kJ/mol - -analytic -6.5903e+001 -2.8190e-002 5.9370e+004 2.3421e+001 9.2643e+002 + -analytic -6.5903e+1 -2.819e-2 5.937e+4 2.3421e+1 9.2643e+2 # -Range: 0-300 Ho(OH)3 - Ho(OH)3 +3.0000 H+ = + 1.0000 Ho+++ + 3.0000 H2O - log_k 15.3852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3 + Ho(OH)3 + 3 H+ = Ho+3 + 3 H2O + log_k 15.3852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3 # Enthalpy of formation: 0 kcal/mol Ho(OH)3(am) - Ho(OH)3 +3.0000 H+ = + 1.0000 Ho+++ + 3.0000 H2O - log_k 17.7852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3(am) + Ho(OH)3 + 3 H+ = Ho+3 + 3 H2O + log_k 17.7852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3(am) # Enthalpy of formation: 0 kcal/mol Ho2(CO3)3 - Ho2(CO3)3 +3.0000 H+ = + 2.0000 Ho+++ + 3.0000 HCO3- - log_k -2.8136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho2(CO3)3 + Ho2(CO3)3 + 3 H+ = 2 Ho+3 + 3 HCO3- + log_k -2.8136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho2(CO3)3 # Enthalpy of formation: 0 kcal/mol Ho2O3 - Ho2O3 +6.0000 H+ = + 2.0000 Ho+++ + 3.0000 H2O - log_k 47.3000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho2O3 + Ho2O3 + 6 H+ = 2 Ho+3 + 3 H2O + log_k 47.3 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho2O3 # Enthalpy of formation: 0 kcal/mol HoF3:.5H2O - HoF3:.5H2O = + 0.5000 H2O + 1.0000 Ho+++ + 3.0000 F- - log_k -16.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction HoF3:.5H2O + HoF3:.5H2O = 0.5 H2O + Ho+3 + 3 F- + log_k -16.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction HoF3:.5H2O # Enthalpy of formation: 0 kcal/mol HoPO4:10H2O - HoPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Ho+++ + 10.0000 H2O - log_k -11.8782 - -delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4:10H2O + HoPO4:10H2O + H+ = HPO4-2 + Ho+3 + 10 H2O + log_k -11.8782 + -delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4:10H2O # Enthalpy of formation: 0 kcal/mol Hopeite - Zn3(PO4)2:4H2O +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Zn++ + 4.0000 H2O - log_k -10.6563 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hopeite + Zn3(PO4)2:4H2O + 2 H+ = 2 HPO4-2 + 3 Zn+2 + 4 H2O + log_k -10.6563 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hopeite # Enthalpy of formation: 0 kcal/mol Huntite - CaMg3(CO3)4 +4.0000 H+ = + 1.0000 Ca++ + 3.0000 Mg++ + 4.0000 HCO3- - log_k 10.3010 - -delta_H -171.096 kJ/mol # Calculated enthalpy of reaction Huntite + CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3- + log_k 10.301 + -delta_H -171.096 kJ/mol # Calculated enthalpy of reaction Huntite # Enthalpy of formation: -1082.6 kcal/mol - -analytic -6.5000e+002 -1.9671e-001 2.4815e+004 2.5688e+002 3.8740e+002 + -analytic -6.5e+2 -1.9671e-1 2.4815e+4 2.5688e+2 3.874e+2 # -Range: 0-300 Hydroboracite - MgCaB6O11:6H2O +4.0000 H+ +1.0000 H2O = + 1.0000 Ca++ + 1.0000 Mg++ + 6.0000 B(OH)3 - log_k 20.3631 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hydroboracite + MgCaB6O11:6H2O + 4 H+ + H2O = Ca+2 + Mg+2 + 6 B(OH)3 + log_k 20.3631 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hydroboracite # Enthalpy of formation: 0 kcal/mol Hydrocerussite - Pb3(CO3)2(OH)2 +4.0000 H+ = + 2.0000 H2O + 2.0000 HCO3- + 3.0000 Pb++ - log_k 1.8477 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hydrocerussite + Pb3(CO3)2(OH)2 + 4 H+ = 2 H2O + 2 HCO3- + 3 Pb+2 + log_k 1.8477 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hydrocerussite # Enthalpy of formation: 0 kcal/mol Hydromagnesite - Mg5(CO3)4(OH)2:4H2O +6.0000 H+ = + 4.0000 HCO3- + 5.0000 Mg++ + 6.0000 H2O - log_k 30.8539 - -delta_H -289.696 kJ/mol # Calculated enthalpy of reaction Hydromagnesite + Mg5(CO3)4(OH)2:4H2O + 6 H+ = 4 HCO3- + 5 Mg+2 + 6 H2O + log_k 30.8539 + -delta_H -289.696 kJ/mol # Calculated enthalpy of reaction Hydromagnesite # Enthalpy of formation: -1557.09 kcal/mol - -analytic -7.9288e+002 -2.1448e-001 3.6749e+004 3.0888e+002 5.7367e+002 + -analytic -7.9288e+2 -2.1448e-1 3.6749e+4 3.0888e+2 5.7367e+2 # -Range: 0-300 Hydrophilite - CaCl2 = + 1.0000 Ca++ + 2.0000 Cl- - log_k 11.7916 - -delta_H -81.4545 kJ/mol # Calculated enthalpy of reaction Hydrophilite + CaCl2 = Ca+2 + 2 Cl- + log_k 11.7916 + -delta_H -81.4545 kJ/mol # Calculated enthalpy of reaction Hydrophilite # Enthalpy of formation: -795.788 kJ/mol - -analytic -2.2278e+002 -8.1414e-002 9.0298e+003 9.2349e+001 1.4097e+002 + -analytic -2.2278e+2 -8.1414e-2 9.0298e+3 9.2349e+1 1.4097e+2 # -Range: 0-300 Hydroxylapatite - Ca5(OH)(PO4)3 +4.0000 H+ = + 1.0000 H2O + 3.0000 HPO4-- + 5.0000 Ca++ - log_k -3.0746 - -delta_H -191.982 kJ/mol # Calculated enthalpy of reaction Hydroxylapatite + Ca5(OH)(PO4)3 + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 + log_k -3.0746 + -delta_H -191.982 kJ/mol # Calculated enthalpy of reaction Hydroxylapatite # Enthalpy of formation: -6685.52 kJ/mol - -analytic -8.5221e+002 -2.9430e-001 2.8125e+004 3.4044e+002 4.3911e+002 + -analytic -8.5221e+2 -2.943e-1 2.8125e+4 3.4044e+2 4.3911e+2 # -Range: 0-300 Hydrozincite - Zn5(OH)6(CO3)2 +8.0000 H+ = + 2.0000 HCO3- + 5.0000 Zn++ + 6.0000 H2O - log_k 30.3076 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hydrozincite + Zn5(OH)6(CO3)2 + 8 H+ = 2 HCO3- + 5 Zn+2 + 6 H2O + log_k 30.3076 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hydrozincite # Enthalpy of formation: 0 kcal/mol I2 - I2 +1.0000 H2O = + 0.5000 O2 + 2.0000 H+ + 2.0000 I- - log_k -24.8084 - -delta_H 165.967 kJ/mol # Calculated enthalpy of reaction I2 + I2 + H2O = 0.5 O2 + 2 H+ + 2 I- + log_k -24.8084 + -delta_H 165.967 kJ/mol # Calculated enthalpy of reaction I2 # Enthalpy of formation: 0 kJ/mol - -analytic -1.7135e+002 -6.2810e-002 -4.7225e+003 7.3181e+001 -7.3640e+001 + -analytic -1.7135e+2 -6.281e-2 -4.7225e+3 7.3181e+1 -7.364e+1 # -Range: 0-300 Ice - H2O = + 1.0000 H2O - log_k 0.1387 - -delta_H 6.74879 kJ/mol # Calculated enthalpy of reaction Ice + H2O = H2O + log_k 0.1387 + -delta_H 6.74879 kJ/mol # Calculated enthalpy of reaction Ice # Enthalpy of formation: -69.93 kcal/mol - -analytic -2.3260e+001 4.7948e-004 7.7351e+002 8.3499e+000 1.3143e+001 + -analytic -2.326e+1 4.7948e-4 7.7351e+2 8.3499e+0 1.3143e+1 # -Range: 0-200 Illite - K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2 +8.0000 H+ = + 0.2500 Mg++ + 0.6000 K+ + 2.3000 Al+++ + 3.5000 SiO2 + 5.0000 H2O - log_k 9.0260 - -delta_H -171.764 kJ/mol # Calculated enthalpy of reaction Illite + K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2 + 8 H+ = 0.25 Mg+2 + 0.6 K+ + 2.3 Al+3 + 3.5 SiO2 + 5 H2O + log_k 9.026 + -delta_H -171.764 kJ/mol # Calculated enthalpy of reaction Illite # Enthalpy of formation: -1394.71 kcal/mol - -analytic 2.6069e+001 -1.2553e-003 1.3670e+004 -2.0232e+001 -1.1204e+006 + -analytic 2.6069e+1 -1.2553e-3 1.367e+4 -2.0232e+1 -1.1204e+6 # -Range: 0-300 Ilmenite - FeTiO3 +2.0000 H+ +1.0000 H2O = + 1.0000 Fe++ + 1.0000 Ti(OH)4 - log_k 0.9046 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ilmenite + FeTiO3 + 2 H+ + H2O = Fe+2 + Ti(OH)4 + log_k 0.9046 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ilmenite # Enthalpy of formation: -1236.65 kJ/mol In - In +3.0000 H+ +0.7500 O2 = + 1.0000 In+++ + 1.5000 H2O - log_k 81.6548 - -delta_H -524.257 kJ/mol # Calculated enthalpy of reaction In + In + 3 H+ + 0.75 O2 = In+3 + 1.5 H2O + log_k 81.6548 + -delta_H -524.257 kJ/mol # Calculated enthalpy of reaction In # Enthalpy of formation: 0 kJ/mol - -analytic -1.1773e+002 -3.7657e-002 3.1802e+004 4.2438e+001 -9.6348e+004 + -analytic -1.1773e+2 -3.7657e-2 3.1802e+4 4.2438e+1 -9.6348e+4 # -Range: 0-300 Jadeite - NaAl(SiO3)2 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 2.0000 H2O + 2.0000 SiO2 - log_k 8.3888 - -delta_H -84.4415 kJ/mol # Calculated enthalpy of reaction Jadeite + NaAl(SiO3)2 + 4 H+ = Al+3 + Na+ + 2 H2O + 2 SiO2 + log_k 8.3888 + -delta_H -84.4415 kJ/mol # Calculated enthalpy of reaction Jadeite # Enthalpy of formation: -722.116 kcal/mol - -analytic 1.5934e+000 5.0757e-003 9.5602e+003 -7.0164e+000 -8.4454e+005 + -analytic 1.5934e+0 5.0757e-3 9.5602e+3 -7.0164e+0 -8.4454e+5 # -Range: 0-300 Jarosite - KFe3(SO4)2(OH)6 +6.0000 H+ = + 1.0000 K+ + 2.0000 SO4-- + 3.0000 Fe+++ + 6.0000 H2O - log_k -9.3706 - -delta_H -191.343 kJ/mol # Calculated enthalpy of reaction Jarosite + KFe3(SO4)2(OH)6 + 6 H+ = K+ + 2 SO4-2 + 3 Fe+3 + 6 H2O + log_k -9.3706 + -delta_H -191.343 kJ/mol # Calculated enthalpy of reaction Jarosite # Enthalpy of formation: -894.79 kcal/mol - -analytic -1.0813e+002 -5.0381e-002 9.6893e+003 3.2832e+001 1.6457e+002 + -analytic -1.0813e+2 -5.0381e-2 9.6893e+3 3.2832e+1 1.6457e+2 # -Range: 0-200 Jarosite-Na - NaFe3(SO4)2(OH)6 +6.0000 H+ = + 1.0000 Na+ + 2.0000 SO4-- + 3.0000 Fe+++ + 6.0000 H2O - log_k -5.4482 - -delta_H 0 # Not possible to calculate enthalpy of reaction Jarosite-Na + NaFe3(SO4)2(OH)6 + 6 H+ = Na+ + 2 SO4-2 + 3 Fe+3 + 6 H2O + log_k -5.4482 + -delta_H 0 # Not possible to calculate enthalpy of reaction Jarosite-Na # Enthalpy of formation: 0 kcal/mol K - K +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 K+ - log_k 70.9861 - -delta_H -392.055 kJ/mol # Calculated enthalpy of reaction K + K + H+ + 0.25 O2 = 0.5 H2O + K+ + log_k 70.9861 + -delta_H -392.055 kJ/mol # Calculated enthalpy of reaction K # Enthalpy of formation: 0 kJ/mol - -analytic -3.1102e+001 -1.0003e-002 2.1338e+004 1.3534e+001 3.3296e+002 + -analytic -3.1102e+1 -1.0003e-2 2.1338e+4 1.3534e+1 3.3296e+2 # -Range: 0-300 K-Feldspar - KAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 H2O + 3.0000 SiO2 - log_k -0.2753 - -delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction K-Feldspar + KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 + log_k -0.2753 + -delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction K-Feldspar # Enthalpy of formation: -949.188 kcal/mol - -analytic -1.0684e+000 1.3111e-002 1.1671e+004 -9.9129e+000 -1.5855e+006 + -analytic -1.0684e+0 1.3111e-2 1.1671e+4 -9.9129e+0 -1.5855e+6 # -Range: 0-300 K2CO3:1.5H2O - K2CO3:1.5H2O +1.0000 H+ = + 1.0000 HCO3- + 1.5000 H2O + 2.0000 K+ - log_k 13.3785 - -delta_H 0 # Not possible to calculate enthalpy of reaction K2CO3:1.5H2O + K2CO3:1.5H2O + H+ = HCO3- + 1.5 H2O + 2 K+ + log_k 13.3785 + -delta_H 0 # Not possible to calculate enthalpy of reaction K2CO3:1.5H2O # Enthalpy of formation: 0 kcal/mol K2O - K2O +2.0000 H+ = + 1.0000 H2O + 2.0000 K+ - log_k 84.0405 - -delta_H -427.006 kJ/mol # Calculated enthalpy of reaction K2O + K2O + 2 H+ = H2O + 2 K+ + log_k 84.0405 + -delta_H -427.006 kJ/mol # Calculated enthalpy of reaction K2O # Enthalpy of formation: -86.8 kcal/mol - -analytic -1.8283e+001 -5.2255e-003 2.3184e+004 1.0553e+001 3.6177e+002 + -analytic -1.8283e+1 -5.2255e-3 2.3184e+4 1.0553e+1 3.6177e+2 # -Range: 0-300 K2Se - K2Se = + 1.0000 Se-- + 2.0000 K+ - log_k 11.2925 - -delta_H 0 # Not possible to calculate enthalpy of reaction K2Se + K2Se = Se-2 + 2 K+ + log_k 11.2925 + -delta_H 0 # Not possible to calculate enthalpy of reaction K2Se # Enthalpy of formation: -92 kcal/mol - -analytic 1.8182e+001 7.8828e-003 2.6345e+003 -7.3075e+000 4.4732e+001 + -analytic 1.8182e+1 7.8828e-3 2.6345e+3 -7.3075e+0 4.4732e+1 # -Range: 0-200 K2UO4 - K2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 K+ - log_k 33.8714 - -delta_H -174.316 kJ/mol # Calculated enthalpy of reaction K2UO4 + K2UO4 + 4 H+ = UO2+2 + 2 H2O + 2 K+ + log_k 33.8714 + -delta_H -174.316 kJ/mol # Calculated enthalpy of reaction K2UO4 # Enthalpy of formation: -1920.7 kJ/mol - -analytic -7.0905e+001 -2.5680e-003 1.2244e+004 2.6056e+001 2.0794e+002 + -analytic -7.0905e+1 -2.568e-3 1.2244e+4 2.6056e+1 2.0794e+2 # -Range: 0-200 K3H(SO4)2 - K3H(SO4)2 = + 1.0000 H+ + 2.0000 SO4-- + 3.0000 K+ - log_k -3.6233 - -delta_H 0 # Not possible to calculate enthalpy of reaction K3H(SO4)2 + K3H(SO4)2 = H+ + 2 SO4-2 + 3 K+ + log_k -3.6233 + -delta_H 0 # Not possible to calculate enthalpy of reaction K3H(SO4)2 # Enthalpy of formation: 0 kcal/mol K8H4(CO3)6:3H2O - K8H4(CO3)6:3H2O +2.0000 H+ = + 3.0000 H2O + 6.0000 HCO3- + 8.0000 K+ - log_k 27.7099 - -delta_H 0 # Not possible to calculate enthalpy of reaction K8H4(CO3)6:3H2O + K8H4(CO3)6:3H2O + 2 H+ = 3 H2O + 6 HCO3- + 8 K+ + log_k 27.7099 + -delta_H 0 # Not possible to calculate enthalpy of reaction K8H4(CO3)6:3H2O # Enthalpy of formation: 0 kcal/mol KAl(SO4)2 - KAl(SO4)2 = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 SO4-- - log_k 3.3647 - -delta_H -139.485 kJ/mol # Calculated enthalpy of reaction KAl(SO4)2 + KAl(SO4)2 = Al+3 + K+ + 2 SO4-2 + log_k 3.3647 + -delta_H -139.485 kJ/mol # Calculated enthalpy of reaction KAl(SO4)2 # Enthalpy of formation: -2470.29 kJ/mol - -analytic -4.2785e+002 -1.6303e-001 1.5311e+004 1.7312e+002 2.3904e+002 + -analytic -4.2785e+2 -1.6303e-1 1.5311e+4 1.7312e+2 2.3904e+2 # -Range: 0-300 KBr - KBr = + 1.0000 Br- + 1.0000 K+ - log_k 1.0691 - -delta_H 20.125 kJ/mol # Calculated enthalpy of reaction KBr + KBr = Br- + K+ + log_k 1.0691 + -delta_H 20.125 kJ/mol # Calculated enthalpy of reaction KBr # Enthalpy of formation: -393.798 kJ/mol - -analytic -7.3164e+001 -3.1240e-002 4.8140e+002 3.3104e+001 7.5336e+000 + -analytic -7.3164e+1 -3.124e-2 4.814e+2 3.3104e+1 7.5336e+0 # -Range: 0-300 KMgCl3 - KMgCl3 = + 1.0000 K+ + 1.0000 Mg++ + 3.0000 Cl- - log_k 21.2618 - -delta_H -132.768 kJ/mol # Calculated enthalpy of reaction KMgCl3 + KMgCl3 = K+ + Mg+2 + 3 Cl- + log_k 21.2618 + -delta_H -132.768 kJ/mol # Calculated enthalpy of reaction KMgCl3 # Enthalpy of formation: -1086.6 kJ/mol - -analytic -8.4641e+000 -3.2688e-002 5.1496e+003 8.9652e+000 8.7450e+001 + -analytic -8.4641e+0 -3.2688e-2 5.1496e+3 8.9652e+0 8.745e+1 # -Range: 0-200 KMgCl3:2H2O - KMgCl3:2H2O = + 1.0000 K+ + 1.0000 Mg++ + 2.0000 H2O + 3.0000 Cl- - log_k 13.9755 - -delta_H -76.8449 kJ/mol # Calculated enthalpy of reaction KMgCl3:2H2O + KMgCl3:2H2O = K+ + Mg+2 + 2 H2O + 3 Cl- + log_k 13.9755 + -delta_H -76.8449 kJ/mol # Calculated enthalpy of reaction KMgCl3:2H2O # Enthalpy of formation: -1714.2 kJ/mol - -analytic -5.9982e+001 -3.3015e-002 4.6174e+003 2.7602e+001 7.8431e+001 + -analytic -5.9982e+1 -3.3015e-2 4.6174e+3 2.7602e+1 7.8431e+1 # -Range: 0-200 KNaCO3:6H2O - KNaCO3:6H2O +1.0000 H+ = + 1.0000 HCO3- + 1.0000 K+ + 1.0000 Na+ + 6.0000 H2O - log_k 10.2593 - -delta_H 0 # Not possible to calculate enthalpy of reaction KNaCO3:6H2O + KNaCO3:6H2O + H+ = HCO3- + K+ + Na+ + 6 H2O + log_k 10.2593 + -delta_H 0 # Not possible to calculate enthalpy of reaction KNaCO3:6H2O # Enthalpy of formation: 0 kcal/mol KTcO4 - KTcO4 = + 1.0000 K+ + 1.0000 TcO4- - log_k -2.2667 - -delta_H 53.2363 kJ/mol # Calculated enthalpy of reaction KTcO4 + KTcO4 = K+ + TcO4- + log_k -2.2667 + -delta_H 53.2363 kJ/mol # Calculated enthalpy of reaction KTcO4 # Enthalpy of formation: -1021.67 kJ/mol - -analytic 1.8058e+001 -8.4795e-004 -2.3985e+003 -4.1788e+000 -1.5029e+005 + -analytic 1.8058e+1 -8.4795e-4 -2.3985e+3 -4.1788e+0 -1.5029e+5 # -Range: 0-300 KUO2AsO4 - KUO2AsO4 +2.0000 H+ = + 1.0000 H2AsO4- + 1.0000 K+ + 1.0000 UO2++ - log_k -4.1741 - -delta_H 0 # Not possible to calculate enthalpy of reaction KUO2AsO4 + KUO2AsO4 + 2 H+ = H2AsO4- + K+ + UO2+2 + log_k -4.1741 + -delta_H 0 # Not possible to calculate enthalpy of reaction KUO2AsO4 # Enthalpy of formation: 0 kcal/mol Kainite - KMgClSO4:3H2O = + 1.0000 Cl- + 1.0000 K+ + 1.0000 Mg++ + 1.0000 SO4-- + 3.0000 H2O - log_k -0.3114 - -delta_H 0 # Not possible to calculate enthalpy of reaction Kainite + KMgClSO4:3H2O = Cl- + K+ + Mg+2 + SO4-2 + 3 H2O + log_k -0.3114 + -delta_H 0 # Not possible to calculate enthalpy of reaction Kainite # Enthalpy of formation: 0 kcal/mol Kalicinite - KHCO3 = + 1.0000 HCO3- + 1.0000 K+ - log_k 0.2837 - -delta_H 0 # Not possible to calculate enthalpy of reaction Kalicinite + KHCO3 = HCO3- + K+ + log_k 0.2837 + -delta_H 0 # Not possible to calculate enthalpy of reaction Kalicinite # Enthalpy of formation: 0 kcal/mol Kalsilite - KAlSiO4 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 1.0000 SiO2 + 2.0000 H2O - log_k 10.8987 - -delta_H -108.583 kJ/mol # Calculated enthalpy of reaction Kalsilite + KAlSiO4 + 4 H+ = Al+3 + K+ + SiO2 + 2 H2O + log_k 10.8987 + -delta_H -108.583 kJ/mol # Calculated enthalpy of reaction Kalsilite # Enthalpy of formation: -509.408 kcal/mol - -analytic -6.7595e+000 -7.4301e-003 6.5380e+003 1.8999e-001 -2.2880e+005 + -analytic -6.7595e+0 -7.4301e-3 6.538e+3 1.8999e-1 -2.288e+5 # -Range: 0-300 Kaolinite - Al2Si2O5(OH)4 +6.0000 H+ = + 2.0000 Al+++ + 2.0000 SiO2 + 5.0000 H2O - log_k 6.8101 - -delta_H -151.779 kJ/mol # Calculated enthalpy of reaction Kaolinite + Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 SiO2 + 5 H2O + log_k 6.8101 + -delta_H -151.779 kJ/mol # Calculated enthalpy of reaction Kaolinite # Enthalpy of formation: -982.221 kcal/mol - -analytic 1.6835e+001 -7.8939e-003 7.7636e+003 -1.2190e+001 -3.2354e+005 + -analytic 1.6835e+1 -7.8939e-3 7.7636e+3 -1.219e+1 -3.2354e+5 # -Range: 0-300 Karelianite - V2O3 +6.0000 H+ = + 2.0000 V+++ + 3.0000 H2O - log_k 9.9424 - -delta_H -160.615 kJ/mol # Calculated enthalpy of reaction Karelianite + V2O3 + 6 H+ = 2 V+3 + 3 H2O + log_k 9.9424 + -delta_H -160.615 kJ/mol # Calculated enthalpy of reaction Karelianite # Enthalpy of formation: -1218.98 kJ/mol - -analytic -2.7961e+001 -7.1499e-003 6.7749e+003 5.8146e+000 2.6039e+005 + -analytic -2.7961e+1 -7.1499e-3 6.7749e+3 5.8146e+0 2.6039e+5 # -Range: 0-300 Kasolite - Pb(UO2)SiO4:H2O +4.0000 H+ = + 1.0000 Pb++ + 1.0000 SiO2 + 1.0000 UO2++ + 3.0000 H2O - log_k 7.2524 - -delta_H 0 # Not possible to calculate enthalpy of reaction Kasolite + Pb(UO2)SiO4:H2O + 4 H+ = Pb+2 + SiO2 + UO2+2 + 3 H2O + log_k 7.2524 + -delta_H 0 # Not possible to calculate enthalpy of reaction Kasolite # Enthalpy of formation: 0 kcal/mol Katoite - Ca3Al2H12O12 +12.0000 H+ = + 2.0000 Al+++ + 3.0000 Ca++ + 12.0000 H2O - log_k 78.9437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Katoite + Ca3Al2H12O12 + 12 H+ = 2 Al+3 + 3 Ca+2 + 12 H2O + log_k 78.9437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Katoite # Enthalpy of formation: 0 kcal/mol Kieserite - MgSO4:H2O = + 1.0000 H2O + 1.0000 Mg++ + 1.0000 SO4-- - log_k -0.2670 - -delta_H 0 # Not possible to calculate enthalpy of reaction Kieserite + MgSO4:H2O = H2O + Mg+2 + SO4-2 + log_k -0.267 + -delta_H 0 # Not possible to calculate enthalpy of reaction Kieserite # Enthalpy of formation: 0 kcal/mol Klockmannite - CuSe = + 1.0000 Cu++ + 1.0000 Se-- - log_k -41.6172 - -delta_H 0 # Not possible to calculate enthalpy of reaction Klockmannite + CuSe = Cu+2 + Se-2 + log_k -41.6172 + -delta_H 0 # Not possible to calculate enthalpy of reaction Klockmannite # Enthalpy of formation: -10 kcal/mol - -analytic -2.3021e+001 -2.1458e-003 -8.5938e+003 4.3900e+000 -1.4593e+002 + -analytic -2.3021e+1 -2.1458e-3 -8.5938e+3 4.39e+0 -1.4593e+2 # -Range: 0-200 Krutaite - CuSe2 +1.0000 H2O = + 0.5000 O2 + 1.0000 Cu++ + 2.0000 H+ + 2.0000 Se-- - log_k -107.6901 - -delta_H 0 # Not possible to calculate enthalpy of reaction Krutaite + CuSe2 + H2O = 0.5 O2 + Cu+2 + 2 H+ + 2 Se-2 + log_k -107.6901 + -delta_H 0 # Not possible to calculate enthalpy of reaction Krutaite # Enthalpy of formation: -11.5 kcal/mol - -analytic -3.7735e+001 -8.7548e-004 -2.6352e+004 7.5528e+000 -4.4749e+002 + -analytic -3.7735e+1 -8.7548e-4 -2.6352e+4 7.5528e+0 -4.4749e+2 # -Range: 0-200 Kyanite - Al2SiO5 +6.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 3.0000 H2O - log_k 15.6740 - -delta_H -230.919 kJ/mol # Calculated enthalpy of reaction Kyanite + Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O + log_k 15.674 + -delta_H -230.919 kJ/mol # Calculated enthalpy of reaction Kyanite # Enthalpy of formation: -616.897 kcal/mol - -analytic -7.3335e+001 -3.2853e-002 1.2166e+004 2.3412e+001 1.8986e+002 + -analytic -7.3335e+1 -3.2853e-2 1.2166e+4 2.3412e+1 1.8986e+2 # -Range: 0-300 La - La +3.0000 H+ +0.7500 O2 = + 1.0000 La+++ + 1.5000 H2O - log_k 184.7155 - -delta_H -1129.26 kJ/mol # Calculated enthalpy of reaction La + La + 3 H+ + 0.75 O2 = La+3 + 1.5 H2O + log_k 184.7155 + -delta_H -1129.26 kJ/mol # Calculated enthalpy of reaction La # Enthalpy of formation: 0 kJ/mol - -analytic -5.9508e+001 -2.7578e-002 5.9327e+004 2.1589e+001 9.2577e+002 + -analytic -5.9508e+1 -2.7578e-2 5.9327e+4 2.1589e+1 9.2577e+2 # -Range: 0-300 La(OH)3 - La(OH)3 +3.0000 H+ = + 1.0000 La+++ + 3.0000 H2O - log_k 20.2852 - -delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3 + La(OH)3 + 3 H+ = La+3 + 3 H2O + log_k 20.2852 + -delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3 # Enthalpy of formation: 0 kcal/mol La(OH)3(am) - La(OH)3 +3.0000 H+ = + 1.0000 La+++ + 3.0000 H2O - log_k 23.4852 - -delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3(am) + La(OH)3 + 3 H+ = La+3 + 3 H2O + log_k 23.4852 + -delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3(am) # Enthalpy of formation: 0 kcal/mol La2(CO3)3:8H2O - La2(CO3)3:8H2O +3.0000 H+ = + 2.0000 La+++ + 3.0000 HCO3- + 8.0000 H2O - log_k -4.3136 - -delta_H 0 # Not possible to calculate enthalpy of reaction La2(CO3)3:8H2O + La2(CO3)3:8H2O + 3 H+ = 2 La+3 + 3 HCO3- + 8 H2O + log_k -4.3136 + -delta_H 0 # Not possible to calculate enthalpy of reaction La2(CO3)3:8H2O # Enthalpy of formation: 0 kcal/mol La2O3 - La2O3 +6.0000 H+ = + 2.0000 La+++ + 3.0000 H2O - log_k 66.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction La2O3 + La2O3 + 6 H+ = 2 La+3 + 3 H2O + log_k 66.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction La2O3 # Enthalpy of formation: 0 kcal/mol LaCl3 - LaCl3 = + 1.0000 La+++ + 3.0000 Cl- - log_k 14.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3 + LaCl3 = La+3 + 3 Cl- + log_k 14.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3 # Enthalpy of formation: 0 kcal/mol LaCl3:7H2O - LaCl3:7H2O = + 1.0000 La+++ + 3.0000 Cl- + 7.0000 H2O - log_k 4.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3:7H2O + LaCl3:7H2O = La+3 + 3 Cl- + 7 H2O + log_k 4.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3:7H2O # Enthalpy of formation: 0 kcal/mol LaF3:.5H2O - LaF3:.5H2O = + 0.5000 H2O + 1.0000 La+++ + 3.0000 F- - log_k -18.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction LaF3:.5H2O + LaF3:.5H2O = 0.5 H2O + La+3 + 3 F- + log_k -18.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction LaF3:.5H2O # Enthalpy of formation: 0 kcal/mol LaPO4:10H2O - LaPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 La+++ + 10.0000 H2O - log_k -12.3782 - -delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4:10H2O + LaPO4:10H2O + H+ = HPO4-2 + La+3 + 10 H2O + log_k -12.3782 + -delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4:10H2O # Enthalpy of formation: 0 kcal/mol Lammerite - Cu3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Cu++ - log_k 1.5542 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lammerite + Cu3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Cu+2 + log_k 1.5542 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lammerite # Enthalpy of formation: 0 kcal/mol Lanarkite - Pb2(SO4)O +2.0000 H+ = + 1.0000 H2O + 1.0000 SO4-- + 2.0000 Pb++ - log_k -0.4692 - -delta_H -22.014 kJ/mol # Calculated enthalpy of reaction Lanarkite + Pb2(SO4)O + 2 H+ = H2O + SO4-2 + 2 Pb+2 + log_k -0.4692 + -delta_H -22.014 kJ/mol # Calculated enthalpy of reaction Lanarkite # Enthalpy of formation: -1171.59 kJ/mol - -analytic 5.1071e+000 -1.6655e-002 0.0000e+000 0.0000e+000 -5.5660e+004 + -analytic 5.1071e+0 -1.6655e-2 0e+0 0e+0 -5.566e+4 # -Range: 0-200 Lansfordite - MgCO3:5H2O +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Mg++ + 5.0000 H2O - log_k 4.8409 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lansfordite + MgCO3:5H2O + H+ = HCO3- + Mg+2 + 5 H2O + log_k 4.8409 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lansfordite # Enthalpy of formation: 0 kcal/mol Larnite - Ca2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 Ca++ + 2.0000 H2O - log_k 38.4665 - -delta_H -227.061 kJ/mol # Calculated enthalpy of reaction Larnite + Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O + log_k 38.4665 + -delta_H -227.061 kJ/mol # Calculated enthalpy of reaction Larnite # Enthalpy of formation: -551.74 kcal/mol - -analytic 2.6900e+001 -2.1833e-003 1.0900e+004 -9.5257e+000 -7.2537e+004 + -analytic 2.69e+1 -2.1833e-3 1.09e+4 -9.5257e+0 -7.2537e+4 # -Range: 0-300 Laumontite - CaAl2Si4O12:4H2O +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 4.0000 SiO2 + 8.0000 H2O - log_k 13.6667 - -delta_H -184.657 kJ/mol # Calculated enthalpy of reaction Laumontite + CaAl2Si4O12:4H2O + 8 H+ = Ca+2 + 2 Al+3 + 4 SiO2 + 8 H2O + log_k 13.6667 + -delta_H -184.657 kJ/mol # Calculated enthalpy of reaction Laumontite # Enthalpy of formation: -1728.66 kcal/mol - -analytic 1.1904e+000 8.1763e-003 1.9005e+004 -1.4561e+001 -1.5851e+006 + -analytic 1.1904e+0 8.1763e-3 1.9005e+4 -1.4561e+1 -1.5851e+6 # -Range: 0-300 Laurite - RuS2 = + 1.0000 Ru++ + 1.0000 S2-- - log_k -73.2649 - -delta_H 0 # Not possible to calculate enthalpy of reaction Laurite + RuS2 = Ru+2 + S2-2 + log_k -73.2649 + -delta_H 0 # Not possible to calculate enthalpy of reaction Laurite # Enthalpy of formation: -199.586 kJ/mol Lawrencite - FeCl2 = + 1.0000 Fe++ + 2.0000 Cl- - log_k 9.0945 - -delta_H -84.7665 kJ/mol # Calculated enthalpy of reaction Lawrencite + FeCl2 = Fe+2 + 2 Cl- + log_k 9.0945 + -delta_H -84.7665 kJ/mol # Calculated enthalpy of reaction Lawrencite # Enthalpy of formation: -341.65 kJ/mol - -analytic -2.2798e+002 -8.1819e-002 9.2620e+003 9.3097e+001 1.4459e+002 + -analytic -2.2798e+2 -8.1819e-2 9.262e+3 9.3097e+1 1.4459e+2 # -Range: 0-300 Lawsonite - CaAl2Si2O7(OH)2:H2O +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 2.0000 SiO2 + 6.0000 H2O - log_k 22.2132 - -delta_H -244.806 kJ/mol # Calculated enthalpy of reaction Lawsonite + CaAl2Si2O7(OH)2:H2O + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 6 H2O + log_k 22.2132 + -delta_H -244.806 kJ/mol # Calculated enthalpy of reaction Lawsonite # Enthalpy of formation: -1158.1 kcal/mol - -analytic 1.3995e+001 -1.7668e-002 1.0119e+004 -8.3100e+000 1.5789e+002 + -analytic 1.3995e+1 -1.7668e-2 1.0119e+4 -8.31e+0 1.5789e+2 # -Range: 0-300 Leonite - K2Mg(SO4)2:4H2O = + 1.0000 Mg++ + 2.0000 K+ + 2.0000 SO4-- + 4.0000 H2O - log_k -4.1123 - -delta_H 0 # Not possible to calculate enthalpy of reaction Leonite + K2Mg(SO4)2:4H2O = Mg+2 + 2 K+ + 2 SO4-2 + 4 H2O + log_k -4.1123 + -delta_H 0 # Not possible to calculate enthalpy of reaction Leonite # Enthalpy of formation: 0 kcal/mol Li - Li +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Li+ - log_k 72.7622 - -delta_H -418.339 kJ/mol # Calculated enthalpy of reaction Li + Li + H+ + 0.25 O2 = 0.5 H2O + Li+ + log_k 72.7622 + -delta_H -418.339 kJ/mol # Calculated enthalpy of reaction Li # Enthalpy of formation: 0 kJ/mol - -analytic -1.0227e+002 -1.8118e-002 2.6262e+004 3.8056e+001 -1.6166e+005 + -analytic -1.0227e+2 -1.8118e-2 2.6262e+4 3.8056e+1 -1.6166e+5 # -Range: 0-300 Li2Se - Li2Se +1.5000 O2 = + 1.0000 SeO3-- + 2.0000 Li+ - log_k 102.8341 - -delta_H -646.236 kJ/mol # Calculated enthalpy of reaction Li2Se + Li2Se + 1.5 O2 = SeO3-2 + 2 Li+ + log_k 102.8341 + -delta_H -646.236 kJ/mol # Calculated enthalpy of reaction Li2Se # Enthalpy of formation: -96 kcal/mol - -analytic 1.1933e+002 -6.9663e-003 2.7509e+004 -4.3124e+001 4.6710e+002 + -analytic 1.1933e+2 -6.9663e-3 2.7509e+4 -4.3124e+1 4.671e+2 # -Range: 0-200 Li2UO4 - Li2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 Li+ - log_k 27.8421 - -delta_H -179.384 kJ/mol # Calculated enthalpy of reaction Li2UO4 + Li2UO4 + 4 H+ = UO2+2 + 2 H2O + 2 Li+ + log_k 27.8421 + -delta_H -179.384 kJ/mol # Calculated enthalpy of reaction Li2UO4 # Enthalpy of formation: -1968.2 kJ/mol - -analytic -1.4470e+002 -1.2024e-002 1.4899e+004 5.0984e+001 2.5306e+002 + -analytic -1.447e+2 -1.2024e-2 1.4899e+4 5.0984e+1 2.5306e+2 # -Range: 0-200 LiUO2AsO4 - LiUO2AsO4 +2.0000 H+ = + 1.0000 H2AsO4- + 1.0000 Li+ + 1.0000 UO2++ - log_k -0.7862 - -delta_H 0 # Not possible to calculate enthalpy of reaction LiUO2AsO4 + LiUO2AsO4 + 2 H+ = H2AsO4- + Li+ + UO2+2 + log_k -0.7862 + -delta_H 0 # Not possible to calculate enthalpy of reaction LiUO2AsO4 # Enthalpy of formation: 0 kcal/mol Lime - CaO +2.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O - log_k 32.5761 - -delta_H -193.832 kJ/mol # Calculated enthalpy of reaction Lime + CaO + 2 H+ = Ca+2 + H2O + log_k 32.5761 + -delta_H -193.832 kJ/mol # Calculated enthalpy of reaction Lime # Enthalpy of formation: -151.79 kcal/mol - -analytic -7.2686e+001 -1.7654e-002 1.2199e+004 2.8128e+001 1.9037e+002 + -analytic -7.2686e+1 -1.7654e-2 1.2199e+4 2.8128e+1 1.9037e+2 # -Range: 0-300 Linnaeite - Co3S4 +4.0000 H+ = + 1.0000 Co++ + 2.0000 Co+++ + 4.0000 HS- - log_k -106.9017 - -delta_H 420.534 kJ/mol # Calculated enthalpy of reaction Linnaeite + Co3S4 + 4 H+ = Co+2 + 2 Co+3 + 4 HS- + log_k -106.9017 + -delta_H 420.534 kJ/mol # Calculated enthalpy of reaction Linnaeite # Enthalpy of formation: -85.81 kcal/mol - -analytic -6.0034e+002 -2.0179e-001 -9.2145e+003 2.3618e+002 -1.4361e+002 + -analytic -6.0034e+2 -2.0179e-1 -9.2145e+3 2.3618e+2 -1.4361e+2 # -Range: 0-300 Litharge - PbO +2.0000 H+ = + 1.0000 H2O + 1.0000 Pb++ - log_k 12.6388 - -delta_H -65.9118 kJ/mol # Calculated enthalpy of reaction Litharge + PbO + 2 H+ = H2O + Pb+2 + log_k 12.6388 + -delta_H -65.9118 kJ/mol # Calculated enthalpy of reaction Litharge # Enthalpy of formation: -219.006 kJ/mol - -analytic -1.8683e+001 -2.0211e-003 4.1876e+003 7.2239e+000 7.1118e+001 + -analytic -1.8683e+1 -2.0211e-3 4.1876e+3 7.2239e+0 7.1118e+1 # -Range: 0-200 Lopezite - K2Cr2O7 +1.0000 H2O = + 2.0000 CrO4-- + 2.0000 H+ + 2.0000 K+ - log_k -17.4366 - -delta_H 81.9227 kJ/mol # Calculated enthalpy of reaction Lopezite + K2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 K+ + log_k -17.4366 + -delta_H 81.9227 kJ/mol # Calculated enthalpy of reaction Lopezite # Enthalpy of formation: -493.003 kcal/mol - -analytic 7.8359e+001 -2.2908e-002 -9.3812e+003 -2.3245e+001 -1.5933e+002 + -analytic 7.8359e+1 -2.2908e-2 -9.3812e+3 -2.3245e+1 -1.5933e+2 # -Range: 0-200 Lu - Lu +3.0000 H+ +0.7500 O2 = + 1.0000 Lu+++ + 1.5000 H2O - log_k 181.3437 - -delta_H -1122.15 kJ/mol # Calculated enthalpy of reaction Lu + Lu + 3 H+ + 0.75 O2 = Lu+3 + 1.5 H2O + log_k 181.3437 + -delta_H -1122.15 kJ/mol # Calculated enthalpy of reaction Lu # Enthalpy of formation: 0 kJ/mol - -analytic -6.8950e+001 -2.8643e-002 5.9209e+004 2.4332e+001 9.2392e+002 + -analytic -6.895e+1 -2.8643e-2 5.9209e+4 2.4332e+1 9.2392e+2 # -Range: 0-300 Lu(OH)3 - Lu(OH)3 +3.0000 H+ = + 1.0000 Lu+++ + 3.0000 H2O - log_k 14.4852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3 + Lu(OH)3 + 3 H+ = Lu+3 + 3 H2O + log_k 14.4852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3 # Enthalpy of formation: 0 kcal/mol Lu(OH)3(am) - Lu(OH)3 +3.0000 H+ = + 1.0000 Lu+++ + 3.0000 H2O - log_k 18.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3(am) + Lu(OH)3 + 3 H+ = Lu+3 + 3 H2O + log_k 18.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3(am) # Enthalpy of formation: 0 kcal/mol Lu2(CO3)3 - Lu2(CO3)3 +3.0000 H+ = + 2.0000 Lu+++ + 3.0000 HCO3- - log_k -2.0136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu2(CO3)3 + Lu2(CO3)3 + 3 H+ = 2 Lu+3 + 3 HCO3- + log_k -2.0136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu2(CO3)3 # Enthalpy of formation: 0 kcal/mol Lu2O3 - Lu2O3 +6.0000 H+ = + 2.0000 Lu+++ + 3.0000 H2O - log_k 45.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu2O3 + Lu2O3 + 6 H+ = 2 Lu+3 + 3 H2O + log_k 45 + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu2O3 # Enthalpy of formation: 0 kcal/mol LuF3:.5H2O - LuF3:.5H2O = + 0.5000 H2O + 1.0000 Lu+++ + 3.0000 F- - log_k -15.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction LuF3:.5H2O + LuF3:.5H2O = 0.5 H2O + Lu+3 + 3 F- + log_k -15.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction LuF3:.5H2O # Enthalpy of formation: 0 kcal/mol LuPO4:10H2O - LuPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Lu+++ + 10.0000 H2O - log_k -11.6782 - -delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4:10H2O + LuPO4:10H2O + H+ = HPO4-2 + Lu+3 + 10 H2O + log_k -11.6782 + -delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4:10H2O # Enthalpy of formation: 0 kcal/mol Magnesiochromite - MgCr2O4 +8.0000 H+ = + 1.0000 Mg++ + 2.0000 Cr+++ + 4.0000 H2O - log_k 21.6927 - -delta_H -302.689 kJ/mol # Calculated enthalpy of reaction Magnesiochromite + MgCr2O4 + 8 H+ = Mg+2 + 2 Cr+3 + 4 H2O + log_k 21.6927 + -delta_H -302.689 kJ/mol # Calculated enthalpy of reaction Magnesiochromite # Enthalpy of formation: -1783.6 kJ/mol - -analytic -1.7376e+002 -8.7429e-003 2.1600e+004 5.0762e+001 3.6685e+002 + -analytic -1.7376e+2 -8.7429e-3 2.16e+4 5.0762e+1 3.6685e+2 # -Range: 0-200 Magnesite - MgCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Mg++ - log_k 2.2936 - -delta_H -44.4968 kJ/mol # Calculated enthalpy of reaction Magnesite + MgCO3 + H+ = HCO3- + Mg+2 + log_k 2.2936 + -delta_H -44.4968 kJ/mol # Calculated enthalpy of reaction Magnesite # Enthalpy of formation: -265.63 kcal/mol - -analytic -1.6665e+002 -4.9469e-002 6.4344e+003 6.5506e+001 1.0045e+002 + -analytic -1.6665e+2 -4.9469e-2 6.4344e+3 6.5506e+1 1.0045e+2 # -Range: 0-300 Magnetite - Fe3O4 +8.0000 H+ = + 1.0000 Fe++ + 2.0000 Fe+++ + 4.0000 H2O - log_k 10.4724 - -delta_H -216.597 kJ/mol # Calculated enthalpy of reaction Magnetite + Fe3O4 + 8 H+ = Fe+2 + 2 Fe+3 + 4 H2O + log_k 10.4724 + -delta_H -216.597 kJ/mol # Calculated enthalpy of reaction Magnetite # Enthalpy of formation: -267.25 kcal/mol - -analytic -3.0510e+002 -7.9919e-002 1.8709e+004 1.1178e+002 2.9203e+002 + -analytic -3.051e+2 -7.9919e-2 1.8709e+4 1.1178e+2 2.9203e+2 # -Range: 0-300 Malachite - Cu2CO3(OH)2 +3.0000 H+ = + 1.0000 HCO3- + 2.0000 Cu++ + 2.0000 H2O - log_k 5.9399 - -delta_H -76.2827 kJ/mol # Calculated enthalpy of reaction Malachite + Cu2CO3(OH)2 + 3 H+ = HCO3- + 2 Cu+2 + 2 H2O + log_k 5.9399 + -delta_H -76.2827 kJ/mol # Calculated enthalpy of reaction Malachite # Enthalpy of formation: -251.9 kcal/mol - -analytic -2.7189e+002 -6.9454e-002 1.1451e+004 1.0511e+002 1.7877e+002 + -analytic -2.7189e+2 -6.9454e-2 1.1451e+4 1.0511e+2 1.7877e+2 # -Range: 0-300 Manganite - MnO(OH) +3.0000 H+ = + 1.0000 Mn+++ + 2.0000 H2O - log_k -0.1646 - -delta_H 0 # Not possible to calculate enthalpy of reaction Manganite + MnO(OH) + 3 H+ = Mn+3 + 2 H2O + log_k -0.1646 + -delta_H 0 # Not possible to calculate enthalpy of reaction Manganite # Enthalpy of formation: 0 kcal/mol Manganosite - MnO +2.0000 H+ = + 1.0000 H2O + 1.0000 Mn++ - log_k 17.9240 - -delta_H -121.215 kJ/mol # Calculated enthalpy of reaction Manganosite + MnO + 2 H+ = H2O + Mn+2 + log_k 17.924 + -delta_H -121.215 kJ/mol # Calculated enthalpy of reaction Manganosite # Enthalpy of formation: -92.07 kcal/mol - -analytic -8.4114e+001 -1.8490e-002 8.7792e+003 3.1561e+001 1.3702e+002 + -analytic -8.4114e+1 -1.849e-2 8.7792e+3 3.1561e+1 1.3702e+2 # -Range: 0-300 Margarite - CaAl4Si2O10(OH)2 +14.0000 H+ = + 1.0000 Ca++ + 2.0000 SiO2 + 4.0000 Al+++ + 8.0000 H2O - log_k 41.0658 - -delta_H -522.192 kJ/mol # Calculated enthalpy of reaction Margarite + CaAl4Si2O10(OH)2 + 14 H+ = Ca+2 + 2 SiO2 + 4 Al+3 + 8 H2O + log_k 41.0658 + -delta_H -522.192 kJ/mol # Calculated enthalpy of reaction Margarite # Enthalpy of formation: -1485.8 kcal/mol - -analytic -2.3138e+002 -8.2788e-002 3.0154e+004 7.9148e+001 4.7060e+002 + -analytic -2.3138e+2 -8.2788e-2 3.0154e+4 7.9148e+1 4.706e+2 # -Range: 0-300 Massicot - PbO +2.0000 H+ = + 1.0000 H2O + 1.0000 Pb++ - log_k 12.8210 - -delta_H -67.6078 kJ/mol # Calculated enthalpy of reaction Massicot + PbO + 2 H+ = H2O + Pb+2 + log_k 12.821 + -delta_H -67.6078 kJ/mol # Calculated enthalpy of reaction Massicot # Enthalpy of formation: -217.31 kJ/mol - -analytic -1.8738e+001 -2.0125e-003 4.2739e+003 7.2018e+000 7.2584e+001 + -analytic -1.8738e+1 -2.0125e-3 4.2739e+3 7.2018e+0 7.2584e+1 # -Range: 0-200 Matlockite - PbFCl = + 1.0000 Cl- + 1.0000 F- + 1.0000 Pb++ - log_k -9.4300 - -delta_H 0 # Not possible to calculate enthalpy of reaction Matlockite + PbFCl = Cl- + F- + Pb+2 + log_k -9.43 + -delta_H 0 # Not possible to calculate enthalpy of reaction Matlockite # Enthalpy of formation: 0 kcal/mol Maximum_Microcline - KAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 H2O + 3.0000 SiO2 - log_k -0.2753 - -delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction Maximum_Microcline + KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 + log_k -0.2753 + -delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction Maximum_Microcline # Enthalpy of formation: -949.188 kcal/mol - -analytic -9.4387e+000 1.3561e-002 1.2656e+004 -7.4925e+000 -1.6795e+006 + -analytic -9.4387e+0 1.3561e-2 1.2656e+4 -7.4925e+0 -1.6795e+6 # -Range: 0-300 Mayenite - Ca12Al14O33 +66.0000 H+ = + 12.0000 Ca++ + 14.0000 Al+++ + 33.0000 H2O - log_k 494.2199 - -delta_H -4056.77 kJ/mol # Calculated enthalpy of reaction Mayenite + Ca12Al14O33 + 66 H+ = 12 Ca+2 + 14 Al+3 + 33 H2O + log_k 494.2199 + -delta_H -4056.77 kJ/mol # Calculated enthalpy of reaction Mayenite # Enthalpy of formation: -4644 kcal/mol - -analytic -1.4778e+003 -2.9898e-001 2.4918e+005 4.9518e+002 4.2319e+003 + -analytic -1.4778e+3 -2.9898e-1 2.4918e+5 4.9518e+2 4.2319e+3 # -Range: 0-200 Melanterite - FeSO4:7H2O = + 1.0000 Fe++ + 1.0000 SO4-- + 7.0000 H2O - log_k -2.3490 - -delta_H 11.7509 kJ/mol # Calculated enthalpy of reaction Melanterite + FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O + log_k -2.349 + -delta_H 11.7509 kJ/mol # Calculated enthalpy of reaction Melanterite # Enthalpy of formation: -3014.48 kJ/mol - -analytic -2.6230e+002 -7.2469e-002 6.5854e+003 1.0484e+002 1.0284e+002 + -analytic -2.623e+2 -7.2469e-2 6.5854e+3 1.0484e+2 1.0284e+2 # -Range: 0-300 Mercallite - KHSO4 = + 1.0000 H+ + 1.0000 K+ + 1.0000 SO4-- - log_k -1.4389 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mercallite + KHSO4 = H+ + K+ + SO4-2 + log_k -1.4389 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mercallite # Enthalpy of formation: 0 kcal/mol Merwinite - MgCa3(SiO4)2 +8.0000 H+ = + 1.0000 Mg++ + 2.0000 SiO2 + 3.0000 Ca++ + 4.0000 H2O - log_k 68.5140 - -delta_H -430.069 kJ/mol # Calculated enthalpy of reaction Merwinite + MgCa3(SiO4)2 + 8 H+ = Mg+2 + 2 SiO2 + 3 Ca+2 + 4 H2O + log_k 68.514 + -delta_H -430.069 kJ/mol # Calculated enthalpy of reaction Merwinite # Enthalpy of formation: -1090.8 kcal/mol - -analytic -2.2524e+002 -4.2525e-002 3.5619e+004 7.9984e+001 -9.8259e+005 + -analytic -2.2524e+2 -4.2525e-2 3.5619e+4 7.9984e+1 -9.8259e+5 # -Range: 0-300 Mesolite - Na.676Ca.657Al1.99Si3.01O10:2.647H2O +7.9600 H+ = + 0.6570 Ca++ + 0.6760 Na+ + 1.9900 Al+++ + 3.0100 SiO2 + 6.6270 H2O - log_k 13.6191 - -delta_H -179.744 kJ/mol # Calculated enthalpy of reaction Mesolite + Na.676Ca.657Al1.99Si3.01O10:2.647H2O + 7.96 H+ = 0.657 Ca+2 + 0.676 Na+ + 1.99 Al+3 + 3.01 SiO2 + 6.627 H2O + log_k 13.6191 + -delta_H -179.744 kJ/mol # Calculated enthalpy of reaction Mesolite # Enthalpy of formation: -5947.05 kJ/mol - -analytic 7.1993e+000 5.9356e-003 1.4717e+004 -1.3627e+001 -9.8863e+005 + -analytic 7.1993e+0 5.9356e-3 1.4717e+4 -1.3627e+1 -9.8863e+5 # -Range: 0-300 Metacinnabar - HgS +1.0000 H+ = + 1.0000 HS- + 1.0000 Hg++ - log_k -38.5979 - -delta_H 203.426 kJ/mol # Calculated enthalpy of reaction Metacinnabar + HgS + H+ = HS- + Hg+2 + log_k -38.5979 + -delta_H 203.426 kJ/mol # Calculated enthalpy of reaction Metacinnabar # Enthalpy of formation: -11.8 kcal/mol - -analytic -1.5399e+002 -4.6740e-002 -6.7875e+003 6.1456e+001 -1.0587e+002 + -analytic -1.5399e+2 -4.674e-2 -6.7875e+3 6.1456e+1 -1.0587e+2 # -Range: 0-300 Mg - Mg +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Mg++ - log_k 122.5365 - -delta_H -745.731 kJ/mol # Calculated enthalpy of reaction Mg + Mg + 2 H+ + 0.5 O2 = H2O + Mg+2 + log_k 122.5365 + -delta_H -745.731 kJ/mol # Calculated enthalpy of reaction Mg # Enthalpy of formation: 0 kJ/mol - -analytic -6.5988e+001 -1.9356e-002 4.0318e+004 2.3862e+001 6.2914e+002 + -analytic -6.5988e+1 -1.9356e-2 4.0318e+4 2.3862e+1 6.2914e+2 # -Range: 0-300 Mg1.25SO4(OH)0.5:0.5H2O - Mg1.25SO4(OH)0.5:0.5H2O +0.5000 H+ = + 1.0000 H2O + 1.0000 SO4-- + 1.2500 Mg++ - log_k 5.2600 - -delta_H -97.1054 kJ/mol # Calculated enthalpy of reaction Mg1.25SO4(OH)0.5:0.5H2O + Mg1.25SO4(OH)0.5:0.5H2O + 0.5 H+ = H2O + SO4-2 + 1.25 Mg+2 + log_k 5.26 + -delta_H -97.1054 kJ/mol # Calculated enthalpy of reaction Mg1.25SO4(OH)0.5:0.5H2O # Enthalpy of formation: -401.717 kcal/mol - -analytic -2.6791e+002 -8.7078e-002 1.1090e+004 1.0583e+002 1.7312e+002 + -analytic -2.6791e+2 -8.7078e-2 1.109e+4 1.0583e+2 1.7312e+2 # -Range: 0-300 Mg1.5SO4(OH) - Mg1.5SO4(OH) +1.0000 H+ = + 1.0000 H2O + 1.0000 SO4-- + 1.5000 Mg++ - log_k 9.2551 - -delta_H -125.832 kJ/mol # Calculated enthalpy of reaction Mg1.5SO4(OH) + Mg1.5SO4(OH) + H+ = H2O + SO4-2 + 1.5 Mg+2 + log_k 9.2551 + -delta_H -125.832 kJ/mol # Calculated enthalpy of reaction Mg1.5SO4(OH) # Enthalpy of formation: -422.693 kcal/mol - -analytic -2.8698e+002 -9.1970e-002 1.3088e+004 1.1304e+002 2.0432e+002 + -analytic -2.8698e+2 -9.197e-2 1.3088e+4 1.1304e+2 2.0432e+2 # -Range: 0-300 Mg2V2O7 - Mg2V2O7 +1.0000 H2O = + 2.0000 H+ + 2.0000 Mg++ + 2.0000 VO4--- - log_k -30.9025 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mg2V2O7 + Mg2V2O7 + H2O = 2 H+ + 2 Mg+2 + 2 VO4-3 + log_k -30.9025 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mg2V2O7 # Enthalpy of formation: -2836.23 kJ/mol MgBr2 - MgBr2 = + 1.0000 Mg++ + 2.0000 Br- - log_k 28.5302 - -delta_H -190.15 kJ/mol # Calculated enthalpy of reaction MgBr2 + MgBr2 = Mg+2 + 2 Br- + log_k 28.5302 + -delta_H -190.15 kJ/mol # Calculated enthalpy of reaction MgBr2 # Enthalpy of formation: -124 kcal/mol - -analytic -2.1245e+002 -7.6168e-002 1.4466e+004 8.6940e+001 2.2579e+002 + -analytic -2.1245e+2 -7.6168e-2 1.4466e+4 8.694e+1 2.2579e+2 # -Range: 0-300 MgBr2:6H2O - MgBr2:6H2O = + 1.0000 Mg++ + 2.0000 Br- + 6.0000 H2O - log_k 5.1656 - -delta_H -14.2682 kJ/mol # Calculated enthalpy of reaction MgBr2:6H2O + MgBr2:6H2O = Mg+2 + 2 Br- + 6 H2O + log_k 5.1656 + -delta_H -14.2682 kJ/mol # Calculated enthalpy of reaction MgBr2:6H2O # Enthalpy of formation: -2409.73 kJ/mol - -analytic -1.3559e+002 -1.6479e-002 5.8571e+003 5.0924e+001 9.9508e+001 + -analytic -1.3559e+2 -1.6479e-2 5.8571e+3 5.0924e+1 9.9508e+1 # -Range: 0-200 MgCl2:2H2O - MgCl2:2H2O = + 1.0000 Mg++ + 2.0000 Cl- + 2.0000 H2O - log_k 12.7763 - -delta_H -92.0895 kJ/mol # Calculated enthalpy of reaction MgCl2:2H2O + MgCl2:2H2O = Mg+2 + 2 Cl- + 2 H2O + log_k 12.7763 + -delta_H -92.0895 kJ/mol # Calculated enthalpy of reaction MgCl2:2H2O # Enthalpy of formation: -1279.71 kJ/mol - -analytic -2.5409e+002 -8.1413e-002 1.0941e+004 1.0281e+002 1.7080e+002 + -analytic -2.5409e+2 -8.1413e-2 1.0941e+4 1.0281e+2 1.708e+2 # -Range: 0-300 MgCl2:4H2O - MgCl2:4H2O = + 1.0000 Mg++ + 2.0000 Cl- + 4.0000 H2O - log_k 7.3581 - -delta_H -44.4602 kJ/mol # Calculated enthalpy of reaction MgCl2:4H2O + MgCl2:4H2O = Mg+2 + 2 Cl- + 4 H2O + log_k 7.3581 + -delta_H -44.4602 kJ/mol # Calculated enthalpy of reaction MgCl2:4H2O # Enthalpy of formation: -1899.01 kJ/mol - -analytic -2.7604e+002 -8.1648e-002 9.5501e+003 1.1140e+002 1.4910e+002 + -analytic -2.7604e+2 -8.1648e-2 9.5501e+3 1.114e+2 1.491e+2 # -Range: 0-300 MgCl2:H2O - MgCl2:H2O = + 1.0000 H2O + 1.0000 Mg++ + 2.0000 Cl- - log_k 16.1187 - -delta_H -119.326 kJ/mol # Calculated enthalpy of reaction MgCl2:H2O + MgCl2:H2O = H2O + Mg+2 + 2 Cl- + log_k 16.1187 + -delta_H -119.326 kJ/mol # Calculated enthalpy of reaction MgCl2:H2O # Enthalpy of formation: -966.631 kJ/mol - -analytic -2.4414e+002 -8.1310e-002 1.1862e+004 9.8878e+001 1.8516e+002 + -analytic -2.4414e+2 -8.131e-2 1.1862e+4 9.8878e+1 1.8516e+2 # -Range: 0-300 MgOHCl - MgOHCl +1.0000 H+ = + 1.0000 Cl- + 1.0000 H2O + 1.0000 Mg++ - log_k 15.9138 - -delta_H -118.897 kJ/mol # Calculated enthalpy of reaction MgOHCl + MgOHCl + H+ = Cl- + H2O + Mg+2 + log_k 15.9138 + -delta_H -118.897 kJ/mol # Calculated enthalpy of reaction MgOHCl # Enthalpy of formation: -191.2 kcal/mol - -analytic -1.6614e+002 -4.9715e-002 1.0311e+004 6.5578e+001 1.6093e+002 + -analytic -1.6614e+2 -4.9715e-2 1.0311e+4 6.5578e+1 1.6093e+2 # -Range: 0-300 MgSO4 - MgSO4 = + 1.0000 Mg++ + 1.0000 SO4-- - log_k 4.8781 - -delta_H -90.6421 kJ/mol # Calculated enthalpy of reaction MgSO4 + MgSO4 = Mg+2 + SO4-2 + log_k 4.8781 + -delta_H -90.6421 kJ/mol # Calculated enthalpy of reaction MgSO4 # Enthalpy of formation: -1284.92 kJ/mol - -analytic -2.2439e+002 -7.9688e-002 9.3058e+003 8.9622e+001 1.4527e+002 + -analytic -2.2439e+2 -7.9688e-2 9.3058e+3 8.9622e+1 1.4527e+2 # -Range: 0-300 MgSeO3 - MgSeO3 = + 1.0000 Mg++ + 1.0000 SeO3-- - log_k 1.7191 - -delta_H -74.9647 kJ/mol # Calculated enthalpy of reaction MgSeO3 + MgSeO3 = Mg+2 + SeO3-2 + log_k 1.7191 + -delta_H -74.9647 kJ/mol # Calculated enthalpy of reaction MgSeO3 # Enthalpy of formation: -215.15 kcal/mol - -analytic -2.2593e+002 -8.1045e-002 8.4609e+003 9.0278e+001 1.3209e+002 + -analytic -2.2593e+2 -8.1045e-2 8.4609e+3 9.0278e+1 1.3209e+2 # -Range: 0-300 MgSeO3:6H2O - MgSeO3:6H2O = + 1.0000 Mg++ + 1.0000 SeO3-- + 6.0000 H2O - log_k -3.4222 - -delta_H 11.7236 kJ/mol # Calculated enthalpy of reaction MgSeO3:6H2O + MgSeO3:6H2O = Mg+2 + SeO3-2 + 6 H2O + log_k -3.4222 + -delta_H 11.7236 kJ/mol # Calculated enthalpy of reaction MgSeO3:6H2O # Enthalpy of formation: -645.771 kcal/mol - -analytic -1.2807e+002 -1.5418e-002 4.0565e+003 4.6728e+001 6.8929e+001 + -analytic -1.2807e+2 -1.5418e-2 4.0565e+3 4.6728e+1 6.8929e+1 # -Range: 0-200 MgUO4 - MgUO4 +4.0000 H+ = + 1.0000 Mg++ + 1.0000 UO2++ + 2.0000 H2O - log_k 23.0023 - -delta_H -199.336 kJ/mol # Calculated enthalpy of reaction MgUO4 + MgUO4 + 4 H+ = Mg+2 + UO2+2 + 2 H2O + log_k 23.0023 + -delta_H -199.336 kJ/mol # Calculated enthalpy of reaction MgUO4 # Enthalpy of formation: -1857.3 kJ/mol - -analytic -9.9954e+001 -2.0142e-002 1.3078e+004 3.4386e+001 2.0410e+002 + -analytic -9.9954e+1 -2.0142e-2 1.3078e+4 3.4386e+1 2.041e+2 # -Range: 0-300 MgV2O6 - MgV2O6 +2.0000 H2O = + 1.0000 Mg++ + 2.0000 VO4--- + 4.0000 H+ - log_k -45.8458 - -delta_H 0 # Not possible to calculate enthalpy of reaction MgV2O6 + MgV2O6 + 2 H2O = Mg+2 + 2 VO4-3 + 4 H+ + log_k -45.8458 + -delta_H 0 # Not possible to calculate enthalpy of reaction MgV2O6 # Enthalpy of formation: -2201.88 kJ/mol Millerite - NiS +1.0000 H+ = + 1.0000 HS- + 1.0000 Ni++ - log_k -8.0345 - -delta_H 12.089 kJ/mol # Calculated enthalpy of reaction Millerite + NiS + H+ = HS- + Ni+2 + log_k -8.0345 + -delta_H 12.089 kJ/mol # Calculated enthalpy of reaction Millerite # Enthalpy of formation: -82.171 kJ/mol - -analytic -1.4848e+002 -4.8834e-002 2.6981e+003 5.8976e+001 4.2145e+001 + -analytic -1.4848e+2 -4.8834e-2 2.6981e+3 5.8976e+1 4.2145e+1 # -Range: 0-300 Minium - Pb3O4 +8.0000 H+ = + 1.0000 Pb++++ + 2.0000 Pb++ + 4.0000 H2O - log_k 16.2585 - -delta_H 0 # Not possible to calculate enthalpy of reaction Minium + Pb3O4 + 8 H+ = Pb+4 + 2 Pb+2 + 4 H2O + log_k 16.2585 + -delta_H 0 # Not possible to calculate enthalpy of reaction Minium # Enthalpy of formation: -718.493 kJ/mol Minnesotaite - Fe3Si4O10(OH)2 +6.0000 H+ = + 3.0000 Fe++ + 4.0000 H2O + 4.0000 SiO2 - log_k 13.9805 - -delta_H -105.211 kJ/mol # Calculated enthalpy of reaction Minnesotaite + Fe3Si4O10(OH)2 + 6 H+ = 3 Fe+2 + 4 H2O + 4 SiO2 + log_k 13.9805 + -delta_H -105.211 kJ/mol # Calculated enthalpy of reaction Minnesotaite # Enthalpy of formation: -1153.37 kcal/mol - -analytic -1.8812e+001 1.7261e-002 1.9804e+004 -6.4410e+000 -2.0433e+006 + -analytic -1.8812e+1 1.7261e-2 1.9804e+4 -6.441e+0 -2.0433e+6 # -Range: 0-300 Mirabilite - Na2SO4:10H2O = + 1.0000 SO4-- + 2.0000 Na+ + 10.0000 H2O - log_k -1.1398 - -delta_H 79.4128 kJ/mol # Calculated enthalpy of reaction Mirabilite + Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O + log_k -1.1398 + -delta_H 79.4128 kJ/mol # Calculated enthalpy of reaction Mirabilite # Enthalpy of formation: -4328 kJ/mol - -analytic -2.1877e+002 -3.6692e-003 5.9214e+003 8.0361e+001 1.0063e+002 + -analytic -2.1877e+2 -3.6692e-3 5.9214e+3 8.0361e+1 1.0063e+2 # -Range: 0-200 Misenite - K8H6(SO4)7 = + 6.0000 H+ + 7.0000 SO4-- + 8.0000 K+ - log_k -11.0757 - -delta_H 0 # Not possible to calculate enthalpy of reaction Misenite + K8H6(SO4)7 = 6 H+ + 7 SO4-2 + 8 K+ + log_k -11.0757 + -delta_H 0 # Not possible to calculate enthalpy of reaction Misenite # Enthalpy of formation: 0 kcal/mol Mn - Mn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Mn++ - log_k 82.9505 - -delta_H -500.369 kJ/mol # Calculated enthalpy of reaction Mn + Mn + 2 H+ + 0.5 O2 = H2O + Mn+2 + log_k 82.9505 + -delta_H -500.369 kJ/mol # Calculated enthalpy of reaction Mn # Enthalpy of formation: 0 kJ/mol - -analytic -6.5558e+001 -2.0429e-002 2.7571e+004 2.5098e+001 4.3024e+002 + -analytic -6.5558e+1 -2.0429e-2 2.7571e+4 2.5098e+1 4.3024e+2 # -Range: 0-300 Mn(OH)2(am) - Mn(OH)2 +2.0000 H+ = + 1.0000 Mn++ + 2.0000 H2O - log_k 15.3102 - -delta_H -97.1779 kJ/mol # Calculated enthalpy of reaction Mn(OH)2(am) + Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O + log_k 15.3102 + -delta_H -97.1779 kJ/mol # Calculated enthalpy of reaction Mn(OH)2(am) # Enthalpy of formation: -695.096 kJ/mol - -analytic -7.8518e+001 -7.5357e-003 8.0198e+003 2.7955e+001 1.3621e+002 + -analytic -7.8518e+1 -7.5357e-3 8.0198e+3 2.7955e+1 1.3621e+2 # -Range: 0-200 Mn(OH)3 - Mn(OH)3 +3.0000 H+ = + 1.0000 Mn+++ + 3.0000 H2O - log_k 6.3412 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3 + Mn(OH)3 + 3 H+ = Mn+3 + 3 H2O + log_k 6.3412 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3 # Enthalpy of formation: 0 kcal/mol Mn3(PO4)2 - Mn3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Mn++ - log_k 0.8167 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn3(PO4)2 + Mn3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Mn+2 + log_k 0.8167 + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn3(PO4)2 # Enthalpy of formation: 0 kcal/mol MnCl2:2H2O - MnCl2:2H2O = + 1.0000 Mn++ + 2.0000 Cl- + 2.0000 H2O - log_k 4.0067 - -delta_H -34.4222 kJ/mol # Calculated enthalpy of reaction MnCl2:2H2O + MnCl2:2H2O = Mn+2 + 2 Cl- + 2 H2O + log_k 4.0067 + -delta_H -34.4222 kJ/mol # Calculated enthalpy of reaction MnCl2:2H2O # Enthalpy of formation: -1092.01 kJ/mol - -analytic -6.2823e+001 -2.3959e-002 2.9931e+003 2.5834e+001 5.0850e+001 + -analytic -6.2823e+1 -2.3959e-2 2.9931e+3 2.5834e+1 5.085e+1 # -Range: 0-200 MnCl2:4H2O - MnCl2:4H2O = + 1.0000 Mn++ + 2.0000 Cl- + 4.0000 H2O - log_k 2.7563 - -delta_H -10.7019 kJ/mol # Calculated enthalpy of reaction MnCl2:4H2O + MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O + log_k 2.7563 + -delta_H -10.7019 kJ/mol # Calculated enthalpy of reaction MnCl2:4H2O # Enthalpy of formation: -1687.41 kJ/mol - -analytic -1.1049e+002 -2.3376e-002 4.0458e+003 4.3097e+001 6.8742e+001 + -analytic -1.1049e+2 -2.3376e-2 4.0458e+3 4.3097e+1 6.8742e+1 # -Range: 0-200 MnCl2:H2O - MnCl2:H2O = + 1.0000 H2O + 1.0000 Mn++ + 2.0000 Cl- - log_k 5.5517 - -delta_H -50.8019 kJ/mol # Calculated enthalpy of reaction MnCl2:H2O + MnCl2:H2O = H2O + Mn+2 + 2 Cl- + log_k 5.5517 + -delta_H -50.8019 kJ/mol # Calculated enthalpy of reaction MnCl2:H2O # Enthalpy of formation: -789.793 kJ/mol - -analytic -4.5051e+001 -2.5923e-002 2.8739e+003 1.9674e+001 4.8818e+001 + -analytic -4.5051e+1 -2.5923e-2 2.8739e+3 1.9674e+1 4.8818e+1 # -Range: 0-200 MnHPO4 - MnHPO4 = + 1.0000 HPO4-- + 1.0000 Mn++ - log_k -12.9470 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4 + MnHPO4 = HPO4-2 + Mn+2 + log_k -12.947 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4 # Enthalpy of formation: 0 kcal/mol MnO2(gamma) - MnO2 = + 0.5000 Mn++ + 0.5000 MnO4-- - log_k -16.1261 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnO2(gamma) + MnO2 = 0.5 Mn+2 + 0.5 MnO4-2 + log_k -16.1261 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnO2(gamma) # Enthalpy of formation: 0 kcal/mol MnSO4 - MnSO4 = + 1.0000 Mn++ + 1.0000 SO4-- - log_k 2.6561 - -delta_H -64.8718 kJ/mol # Calculated enthalpy of reaction MnSO4 + MnSO4 = Mn+2 + SO4-2 + log_k 2.6561 + -delta_H -64.8718 kJ/mol # Calculated enthalpy of reaction MnSO4 # Enthalpy of formation: -1065.33 kJ/mol - -analytic -2.3088e+002 -8.2694e-002 8.1653e+003 9.3256e+001 1.2748e+002 + -analytic -2.3088e+2 -8.2694e-2 8.1653e+3 9.3256e+1 1.2748e+2 # -Range: 0-300 MnSe - MnSe = + 1.0000 Mn++ + 1.0000 Se-- - log_k -10.6848 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnSe + MnSe = Mn+2 + Se-2 + log_k -10.6848 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnSe # Enthalpy of formation: -37 kcal/mol - -analytic -5.9960e+001 -1.5963e-002 1.2813e+003 2.0095e+001 2.0010e+001 + -analytic -5.996e+1 -1.5963e-2 1.2813e+3 2.0095e+1 2.001e+1 # -Range: 0-300 MnSeO3 - MnSeO3 = + 1.0000 Mn++ + 1.0000 SeO3-- - log_k -7.2700 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO3 + MnSeO3 = Mn+2 + SeO3-2 + log_k -7.27 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO3 # Enthalpy of formation: 0 kcal/mol MnSeO3:2H2O - MnSeO3:2H2O = + 1.0000 Mn++ + 1.0000 SeO3-- + 2.0000 H2O - log_k -6.3219 - -delta_H 14.0792 kJ/mol # Calculated enthalpy of reaction MnSeO3:2H2O + MnSeO3:2H2O = Mn+2 + SeO3-2 + 2 H2O + log_k -6.3219 + -delta_H 14.0792 kJ/mol # Calculated enthalpy of reaction MnSeO3:2H2O # Enthalpy of formation: -314.423 kcal/mol - -analytic -4.3625e+001 -2.0426e-002 -2.5368e+002 1.7876e+001 -4.2927e+000 + -analytic -4.3625e+1 -2.0426e-2 -2.5368e+2 1.7876e+1 -4.2927e+0 # -Range: 0-200 MnV2O6 - MnV2O6 +2.0000 H2O = + 1.0000 Mn++ + 2.0000 VO4--- + 4.0000 H+ - log_k -52.0751 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnV2O6 + MnV2O6 + 2 H2O = Mn+2 + 2 VO4-3 + 4 H+ + log_k -52.0751 + -delta_H 0 # Not possible to calculate enthalpy of reaction MnV2O6 # Enthalpy of formation: -447.9 kcal/mol Mo - Mo +1.5000 O2 +1.0000 H2O = + 1.0000 MoO4-- + 2.0000 H+ - log_k 109.3230 - -delta_H -693.845 kJ/mol # Calculated enthalpy of reaction Mo + Mo + 1.5 O2 + H2O = MoO4-2 + 2 H+ + log_k 109.323 + -delta_H -693.845 kJ/mol # Calculated enthalpy of reaction Mo # Enthalpy of formation: 0 kJ/mol - -analytic -2.0021e+002 -8.3006e-002 4.1629e+004 8.0219e+001 -3.4570e+005 + -analytic -2.0021e+2 -8.3006e-2 4.1629e+4 8.0219e+1 -3.457e+5 # -Range: 0-300 MoSe2 - MoSe2 +3.0000 H2O +0.5000 O2 = + 1.0000 MoO4-- + 2.0000 Se-- + 6.0000 H+ - log_k -55.1079 - -delta_H 0 # Not possible to calculate enthalpy of reaction MoSe2 + MoSe2 + 3 H2O + 0.5 O2 = MoO4-2 + 2 Se-2 + 6 H+ + log_k -55.1079 + -delta_H 0 # Not possible to calculate enthalpy of reaction MoSe2 # Enthalpy of formation: -47 kcal/mol - -analytic 1.3882e+002 -1.8590e-003 -1.7231e+004 -5.4797e+001 -2.9265e+002 + -analytic 1.3882e+2 -1.859e-3 -1.7231e+4 -5.4797e+1 -2.9265e+2 # -Range: 0-200 Modderite - CoAs +3.0000 H+ = + 1.0000 AsH3 + 1.0000 Co+++ - log_k -49.5512 - -delta_H 189.016 kJ/mol # Calculated enthalpy of reaction Modderite + CoAs + 3 H+ = AsH3 + Co+3 + log_k -49.5512 + -delta_H 189.016 kJ/mol # Calculated enthalpy of reaction Modderite # Enthalpy of formation: -12.208 kcal/mol Molysite - FeCl3 = + 1.0000 Fe+++ + 3.0000 Cl- - log_k 13.5517 - -delta_H -151.579 kJ/mol # Calculated enthalpy of reaction Molysite + FeCl3 = Fe+3 + 3 Cl- + log_k 13.5517 + -delta_H -151.579 kJ/mol # Calculated enthalpy of reaction Molysite # Enthalpy of formation: -399.24 kJ/mol - -analytic -3.1810e+002 -1.2357e-001 1.3860e+004 1.3010e+002 2.1637e+002 + -analytic -3.181e+2 -1.2357e-1 1.386e+4 1.301e+2 2.1637e+2 # -Range: 0-300 Monohydrocalcite - CaCO3:H2O +1.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + 1.0000 HCO3- - log_k 2.6824 - -delta_H -20.5648 kJ/mol # Calculated enthalpy of reaction Monohydrocalcite + CaCO3:H2O + H+ = Ca+2 + H2O + HCO3- + log_k 2.6824 + -delta_H -20.5648 kJ/mol # Calculated enthalpy of reaction Monohydrocalcite # Enthalpy of formation: -1498.29 kJ/mol - -analytic -7.2614e+001 -1.7217e-002 3.1850e+003 2.8185e+001 5.4111e+001 + -analytic -7.2614e+1 -1.7217e-2 3.185e+3 2.8185e+1 5.4111e+1 # -Range: 0-200 Monteponite - CdO +2.0000 H+ = + 1.0000 Cd++ + 1.0000 H2O - log_k 15.0972 - -delta_H -103.386 kJ/mol # Calculated enthalpy of reaction Monteponite + CdO + 2 H+ = Cd+2 + H2O + log_k 15.0972 + -delta_H -103.386 kJ/mol # Calculated enthalpy of reaction Monteponite # Enthalpy of formation: -258.35 kJ/mol - -analytic -5.0057e+001 -6.3629e-003 7.0898e+003 1.7486e+001 1.2041e+002 + -analytic -5.0057e+1 -6.3629e-3 7.0898e+3 1.7486e+1 1.2041e+2 # -Range: 0-200 Monticellite - CaMgSiO4 +4.0000 H+ = + 1.0000 Ca++ + 1.0000 Mg++ + 1.0000 SiO2 + 2.0000 H2O - log_k 29.5852 - -delta_H -195.711 kJ/mol # Calculated enthalpy of reaction Monticellite + CaMgSiO4 + 4 H+ = Ca+2 + Mg+2 + SiO2 + 2 H2O + log_k 29.5852 + -delta_H -195.711 kJ/mol # Calculated enthalpy of reaction Monticellite # Enthalpy of formation: -540.8 kcal/mol - -analytic 1.5730e+001 -3.5567e-003 9.0789e+003 -6.3007e+000 1.4166e+002 + -analytic 1.573e+1 -3.5567e-3 9.0789e+3 -6.3007e+0 1.4166e+2 # -Range: 0-300 Montmor-Ca - Ca.165Mg.33Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.1650 Ca++ + 0.3300 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 - log_k 2.4952 - -delta_H -100.154 kJ/mol # Calculated enthalpy of reaction Montmor-Ca + Ca.165Mg.33Al1.67Si4O10(OH)2 + 6 H+ = 0.165 Ca+2 + 0.33 Mg+2 + 1.67 Al+3 + 4 H2O + 4 SiO2 + log_k 2.4952 + -delta_H -100.154 kJ/mol # Calculated enthalpy of reaction Montmor-Ca # Enthalpy of formation: -1361.5 kcal/mol - -analytic 6.0725e+000 1.0644e-002 1.6024e+004 -1.6334e+001 -1.7982e+006 + -analytic 6.0725e+0 1.0644e-2 1.6024e+4 -1.6334e+1 -1.7982e+6 # -Range: 0-300 Montmor-Cs - Cs.33Mg.33Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.3300 Cs+ + 0.3300 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 - log_k 1.9913 - -delta_H -87.2259 kJ/mol # Calculated enthalpy of reaction Montmor-Cs + Cs.33Mg.33Al1.67Si4O10(OH)2 + 6 H+ = 0.33 Cs+ + 0.33 Mg+2 + 1.67 Al+3 + 4 H2O + 4 SiO2 + log_k 1.9913 + -delta_H -87.2259 kJ/mol # Calculated enthalpy of reaction Montmor-Cs # Enthalpy of formation: -1363.52 kcal/mol - -analytic 9.9136e+000 1.2496e-002 1.5650e+004 -1.7601e+001 -1.8434e+006 + -analytic 9.9136e+0 1.2496e-2 1.565e+4 -1.7601e+1 -1.8434e+6 # -Range: 0-300 Montmor-K - K.33Mg.33Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.3300 K+ + 0.3300 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 - log_k 2.1423 - -delta_H -88.184 kJ/mol # Calculated enthalpy of reaction Montmor-K + K.33Mg.33Al1.67Si4O10(OH)2 + 6 H+ = 0.33 K+ + 0.33 Mg+2 + 1.67 Al+3 + 4 H2O + 4 SiO2 + log_k 2.1423 + -delta_H -88.184 kJ/mol # Calculated enthalpy of reaction Montmor-K # Enthalpy of formation: -1362.83 kcal/mol - -analytic 8.4757e+000 1.1219e-002 1.5654e+004 -1.6833e+001 -1.8386e+006 + -analytic 8.4757e+0 1.1219e-2 1.5654e+4 -1.6833e+1 -1.8386e+6 # -Range: 0-300 Montmor-Mg - Mg.495Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.4950 Mg++ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 - log_k 2.3879 - -delta_H -102.608 kJ/mol # Calculated enthalpy of reaction Montmor-Mg + Mg.495Al1.67Si4O10(OH)2 + 6 H+ = 0.495 Mg+2 + 1.67 Al+3 + 4 H2O + 4 SiO2 + log_k 2.3879 + -delta_H -102.608 kJ/mol # Calculated enthalpy of reaction Montmor-Mg # Enthalpy of formation: -1357.87 kcal/mol - -analytic -6.8505e+000 9.0710e-003 1.6817e+004 -1.1887e+001 -1.8323e+006 + -analytic -6.8505e+0 9.071e-3 1.6817e+4 -1.1887e+1 -1.8323e+6 # -Range: 0-300 Montmor-Na - Na.33Mg.33Al1.67Si4O10(OH)2 +6.0000 H+ = + 0.3300 Mg++ + 0.3300 Na+ + 1.6700 Al+++ + 4.0000 H2O + 4.0000 SiO2 - log_k 2.4844 - -delta_H -93.2165 kJ/mol # Calculated enthalpy of reaction Montmor-Na + Na.33Mg.33Al1.67Si4O10(OH)2 + 6 H+ = 0.33 Mg+2 + 0.33 Na+ + 1.67 Al+3 + 4 H2O + 4 SiO2 + log_k 2.4844 + -delta_H -93.2165 kJ/mol # Calculated enthalpy of reaction Montmor-Na # Enthalpy of formation: -1360.69 kcal/mol - -analytic 1.9601e+000 1.1342e-002 1.6051e+004 -1.4718e+001 -1.8160e+006 + -analytic 1.9601e+0 1.1342e-2 1.6051e+4 -1.4718e+1 -1.816e+6 # -Range: 0-300 Montroydite - HgO +2.0000 H+ = + 1.0000 H2O + 1.0000 Hg++ - log_k 2.4486 - -delta_H -24.885 kJ/mol # Calculated enthalpy of reaction Montroydite + HgO + 2 H+ = H2O + Hg+2 + log_k 2.4486 + -delta_H -24.885 kJ/mol # Calculated enthalpy of reaction Montroydite # Enthalpy of formation: -90.79 kJ/mol - -analytic -8.7302e+001 -1.7618e-002 4.0086e+003 3.2957e+001 6.2576e+001 + -analytic -8.7302e+1 -1.7618e-2 4.0086e+3 3.2957e+1 6.2576e+1 # -Range: 0-300 Mordenite - Ca.2895Na.361Al.94Si5.06O12:3.468H2O +3.7600 H+ = + 0.2895 Ca++ + 0.3610 Na+ + 0.9400 Al+++ + 5.0600 SiO2 + 5.3480 H2O - log_k -5.1969 - -delta_H 16.7517 kJ/mol # Calculated enthalpy of reaction Mordenite + Ca.2895Na.361Al.94Si5.06O12:3.468H2O + 3.76 H+ = 0.2895 Ca+2 + 0.361 Na+ + 0.94 Al+3 + 5.06 SiO2 + 5.348 H2O + log_k -5.1969 + -delta_H 16.7517 kJ/mol # Calculated enthalpy of reaction Mordenite # Enthalpy of formation: -6736.64 kJ/mol - -analytic -5.4675e+001 3.2513e-002 2.3412e+004 -1.0419e+000 -3.2292e+006 + -analytic -5.4675e+1 3.2513e-2 2.3412e+4 -1.0419e+0 -3.2292e+6 # -Range: 0-300 Mordenite-dehy - Ca.2895Na.361Al.94Si5.06O12 +3.7600 H+ = + 0.2895 Ca++ + 0.3610 Na+ + 0.9400 Al+++ + 1.8800 H2O + 5.0600 SiO2 - log_k 9.9318 - -delta_H -86.159 kJ/mol # Calculated enthalpy of reaction Mordenite-dehy + Ca.2895Na.361Al.94Si5.06O12 + 3.76 H+ = 0.2895 Ca+2 + 0.361 Na+ + 0.94 Al+3 + 1.88 H2O + 5.06 SiO2 + log_k 9.9318 + -delta_H -86.159 kJ/mol # Calculated enthalpy of reaction Mordenite-dehy # Enthalpy of formation: -5642.44 kJ/mol - -analytic -5.0841e+001 2.5405e-002 2.7621e+004 -1.6331e+000 -3.1618e+006 + -analytic -5.0841e+1 2.5405e-2 2.7621e+4 -1.6331e+0 -3.1618e+6 # -Range: 0-300 Morenosite - NiSO4:7H2O = + 1.0000 Ni++ + 1.0000 SO4-- + 7.0000 H2O - log_k -2.0140 - -delta_H 12.0185 kJ/mol # Calculated enthalpy of reaction Morenosite + NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O + log_k -2.014 + -delta_H 12.0185 kJ/mol # Calculated enthalpy of reaction Morenosite # Enthalpy of formation: -2976.46 kJ/mol - -analytic -2.6654e+002 -7.2132e-002 6.7983e+003 1.0636e+002 1.0616e+002 + -analytic -2.6654e+2 -7.2132e-2 6.7983e+3 1.0636e+2 1.0616e+2 # -Range: 0-300 Muscovite - KAl3Si3O10(OH)2 +10.0000 H+ = + 1.0000 K+ + 3.0000 Al+++ + 3.0000 SiO2 + 6.0000 H2O - log_k 13.5858 - -delta_H -243.224 kJ/mol # Calculated enthalpy of reaction Muscovite + KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 SiO2 + 6 H2O + log_k 13.5858 + -delta_H -243.224 kJ/mol # Calculated enthalpy of reaction Muscovite # Enthalpy of formation: -1427.41 kcal/mol - -analytic 3.3085e+001 -1.2425e-002 1.2477e+004 -2.0865e+001 -5.4692e+005 + -analytic 3.3085e+1 -1.2425e-2 1.2477e+4 -2.0865e+1 -5.4692e+5 # -Range: 0-300 NH4HSe - NH4HSe = + 1.0000 NH3 + 1.0000 Se-- + 2.0000 H+ - log_k -22.0531 - -delta_H 0 # Not possible to calculate enthalpy of reaction NH4HSe + NH4HSe = NH3 + Se-2 + 2 H+ + log_k -22.0531 + -delta_H 0 # Not possible to calculate enthalpy of reaction NH4HSe # Enthalpy of formation: -133.041 kJ/mol - -analytic -8.8685e+000 6.7342e-003 -5.3028e+003 1.0468e+000 -9.0046e+001 + -analytic -8.8685e+0 6.7342e-3 -5.3028e+3 1.0468e+0 -9.0046e+1 # -Range: 0-200 Na - Na +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Na+ - log_k 67.3804 - -delta_H -380.185 kJ/mol # Calculated enthalpy of reaction Na + Na + H+ + 0.25 O2 = 0.5 H2O + Na+ + log_k 67.3804 + -delta_H -380.185 kJ/mol # Calculated enthalpy of reaction Na # Enthalpy of formation: 0 kJ/mol - -analytic -4.0458e+001 -8.7899e-003 2.1223e+004 1.5927e+001 -1.2715e+004 + -analytic -4.0458e+1 -8.7899e-3 2.1223e+4 1.5927e+1 -1.2715e+4 # -Range: 0-300 Na2CO3 - Na2CO3 +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Na+ - log_k 11.1822 - -delta_H -39.8526 kJ/mol # Calculated enthalpy of reaction Na2CO3 + Na2CO3 + H+ = HCO3- + 2 Na+ + log_k 11.1822 + -delta_H -39.8526 kJ/mol # Calculated enthalpy of reaction Na2CO3 # Enthalpy of formation: -1130.68 kJ/mol - -analytic -1.5495e+002 -4.3374e-002 6.4821e+003 6.3571e+001 1.0119e+002 + -analytic -1.5495e+2 -4.3374e-2 6.4821e+3 6.3571e+1 1.0119e+2 # -Range: 0-300 Na2CO3:7H2O - Na2CO3:7H2O +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Na+ + 7.0000 H2O - log_k 9.9459 - -delta_H 27.7881 kJ/mol # Calculated enthalpy of reaction Na2CO3:7H2O + Na2CO3:7H2O + H+ = HCO3- + 2 Na+ + 7 H2O + log_k 9.9459 + -delta_H 27.7881 kJ/mol # Calculated enthalpy of reaction Na2CO3:7H2O # Enthalpy of formation: -3199.19 kJ/mol - -analytic -2.0593e+002 -3.4509e-003 8.1601e+003 7.6594e+001 1.3864e+002 + -analytic -2.0593e+2 -3.4509e-3 8.1601e+3 7.6594e+1 1.3864e+2 # -Range: 0-200 Na2Cr2O7 - Na2Cr2O7 +1.0000 H2O = + 2.0000 CrO4-- + 2.0000 H+ + 2.0000 Na+ - log_k -10.1597 - -delta_H 21.9702 kJ/mol # Calculated enthalpy of reaction Na2Cr2O7 + Na2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 Na+ + log_k -10.1597 + -delta_H 21.9702 kJ/mol # Calculated enthalpy of reaction Na2Cr2O7 # Enthalpy of formation: -473 kcal/mol - -analytic 4.4885e+001 -2.4919e-002 -5.0321e+003 -1.2430e+001 -8.5468e+001 + -analytic 4.4885e+1 -2.4919e-2 -5.0321e+3 -1.243e+1 -8.5468e+1 # -Range: 0-200 Na2CrO4 - Na2CrO4 = + 1.0000 CrO4-- + 2.0000 Na+ - log_k 2.9103 - -delta_H -19.5225 kJ/mol # Calculated enthalpy of reaction Na2CrO4 + Na2CrO4 = CrO4-2 + 2 Na+ + log_k 2.9103 + -delta_H -19.5225 kJ/mol # Calculated enthalpy of reaction Na2CrO4 # Enthalpy of formation: -320.8 kcal/mol - -analytic 5.4985e+000 -9.9008e-003 1.0510e+002 0.0000e+000 0.0000e+000 + -analytic 5.4985e+0 -9.9008e-3 1.051e+2 0e+0 0e+0 # -Range: 0-200 Na2O - Na2O +2.0000 H+ = + 1.0000 H2O + 2.0000 Na+ - log_k 67.4269 - -delta_H -351.636 kJ/mol # Calculated enthalpy of reaction Na2O + Na2O + 2 H+ = H2O + 2 Na+ + log_k 67.4269 + -delta_H -351.636 kJ/mol # Calculated enthalpy of reaction Na2O # Enthalpy of formation: -99.14 kcal/mol - -analytic -6.3585e+001 -8.4695e-003 2.0923e+004 2.5601e+001 3.2651e+002 + -analytic -6.3585e+1 -8.4695e-3 2.0923e+4 2.5601e+1 3.2651e+2 # -Range: 0-300 Na2Se - Na2Se = + 1.0000 Se-- + 2.0000 Na+ - log_k 11.8352 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se + Na2Se = Se-2 + 2 Na+ + log_k 11.8352 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se # Enthalpy of formation: -81.9 kcal/mol - -analytic -6.0070e+000 8.2821e-003 4.5816e+003 0.0000e+000 0.0000e+000 + -analytic -6.007e+0 8.2821e-3 4.5816e+3 0e+0 0e+0 # -Range: 0-200 Na2Se2 - Na2Se2 +1.0000 H2O = + 0.5000 O2 + 2.0000 H+ + 2.0000 Na+ + 2.0000 Se-- - log_k -61.3466 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se2 + Na2Se2 + H2O = 0.5 O2 + 2 H+ + 2 Na+ + 2 Se-2 + log_k -61.3466 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se2 # Enthalpy of formation: -92.8 kcal/mol - -analytic -2.7836e+001 7.7035e-003 -1.5040e+004 5.9131e+000 -2.5539e+002 + -analytic -2.7836e+1 7.7035e-3 -1.504e+4 5.9131e+0 -2.5539e+2 # -Range: 0-200 Na2SiO3 - Na2SiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 SiO2 + 2.0000 Na+ - log_k 22.2418 - -delta_H -82.7093 kJ/mol # Calculated enthalpy of reaction Na2SiO3 + Na2SiO3 + 2 H+ = H2O + SiO2 + 2 Na+ + log_k 22.2418 + -delta_H -82.7093 kJ/mol # Calculated enthalpy of reaction Na2SiO3 # Enthalpy of formation: -373.19 kcal/mol - -analytic -3.4928e+001 5.6905e-003 1.0284e+004 1.1197e+001 -6.0134e+005 + -analytic -3.4928e+1 5.6905e-3 1.0284e+4 1.1197e+1 -6.0134e+5 # -Range: 0-300 Na2U2O7 - Na2U2O7 +6.0000 H+ = + 2.0000 Na+ + 2.0000 UO2++ + 3.0000 H2O - log_k 22.5917 - -delta_H -172.314 kJ/mol # Calculated enthalpy of reaction Na2U2O7 + Na2U2O7 + 6 H+ = 2 Na+ + 2 UO2+2 + 3 H2O + log_k 22.5917 + -delta_H -172.314 kJ/mol # Calculated enthalpy of reaction Na2U2O7 # Enthalpy of formation: -3203.8 kJ/mol - -analytic -8.6640e+001 -1.0903e-002 1.1841e+004 2.9406e+001 1.8479e+002 + -analytic -8.664e+1 -1.0903e-2 1.1841e+4 2.9406e+1 1.8479e+2 # -Range: 0-300 Na2UO4(alpha) - Na2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 Na+ - log_k 30.0231 - -delta_H -173.576 kJ/mol # Calculated enthalpy of reaction Na2UO4(alpha) + Na2UO4 + 4 H+ = UO2+2 + 2 H2O + 2 Na+ + log_k 30.0231 + -delta_H -173.576 kJ/mol # Calculated enthalpy of reaction Na2UO4(alpha) # Enthalpy of formation: -1897.7 kJ/mol - -analytic -7.9767e+001 -1.0253e-002 1.1963e+004 2.9386e+001 1.8669e+002 + -analytic -7.9767e+1 -1.0253e-2 1.1963e+4 2.9386e+1 1.8669e+2 # -Range: 0-300 Na3H(SO4)2 - Na3H(SO4)2 = + 1.0000 H+ + 2.0000 SO4-- + 3.0000 Na+ - log_k -0.8906 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na3H(SO4)2 + Na3H(SO4)2 = H+ + 2 SO4-2 + 3 Na+ + log_k -0.8906 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na3H(SO4)2 # Enthalpy of formation: 0 kcal/mol Na3UO4 - Na3UO4 +4.0000 H+ = + 1.0000 UO2+ + 2.0000 H2O + 3.0000 Na+ - log_k 56.2574 - -delta_H -293.703 kJ/mol # Calculated enthalpy of reaction Na3UO4 + Na3UO4 + 4 H+ = UO2+ + 2 H2O + 3 Na+ + log_k 56.2574 + -delta_H -293.703 kJ/mol # Calculated enthalpy of reaction Na3UO4 # Enthalpy of formation: -2024 kJ/mol - -analytic -9.6724e+001 -6.2485e-003 1.9469e+004 3.6180e+001 3.0382e+002 + -analytic -9.6724e+1 -6.2485e-3 1.9469e+4 3.618e+1 3.0382e+2 # -Range: 0-300 Na4Ca(SO4)3:2H2O - Na4Ca(SO4)3:2H2O = + 1.0000 Ca++ + 2.0000 H2O + 3.0000 SO4-- + 4.0000 Na+ - log_k -5.8938 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na4Ca(SO4)3:2H2O + Na4Ca(SO4)3:2H2O = Ca+2 + 2 H2O + 3 SO4-2 + 4 Na+ + log_k -5.8938 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na4Ca(SO4)3:2H2O # Enthalpy of formation: 0 kcal/mol Na4SiO4 - Na4SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 4.0000 Na+ - log_k 70.6449 - -delta_H -327.779 kJ/mol # Calculated enthalpy of reaction Na4SiO4 + Na4SiO4 + 4 H+ = SiO2 + 2 H2O + 4 Na+ + log_k 70.6449 + -delta_H -327.779 kJ/mol # Calculated enthalpy of reaction Na4SiO4 # Enthalpy of formation: -497.8 kcal/mol - -analytic -1.1969e+002 -6.5032e-003 2.6469e+004 4.4626e+001 -6.2007e+005 + -analytic -1.1969e+2 -6.5032e-3 2.6469e+4 4.4626e+1 -6.2007e+5 # -Range: 0-300 Na4UO2(CO3)3 - Na4UO2(CO3)3 +3.0000 H+ = + 1.0000 UO2++ + 3.0000 HCO3- + 4.0000 Na+ - log_k 4.0395 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na4UO2(CO3)3 + Na4UO2(CO3)3 + 3 H+ = UO2+2 + 3 HCO3- + 4 Na+ + log_k 4.0395 + -delta_H 0 # Not possible to calculate enthalpy of reaction Na4UO2(CO3)3 # Enthalpy of formation: 0 kcal/mol Na6Si2O7 - Na6Si2O7 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 H2O + 6.0000 Na+ - log_k 101.6199 - -delta_H -471.951 kJ/mol # Calculated enthalpy of reaction Na6Si2O7 + Na6Si2O7 + 6 H+ = 2 SiO2 + 3 H2O + 6 Na+ + log_k 101.6199 + -delta_H -471.951 kJ/mol # Calculated enthalpy of reaction Na6Si2O7 # Enthalpy of formation: -856.3 kcal/mol - -analytic -1.0590e+002 4.5576e-003 3.6830e+004 3.8030e+001 -1.0276e+006 + -analytic -1.059e+2 4.5576e-3 3.683e+4 3.803e+1 -1.0276e+6 # -Range: 0-300 NaBr - NaBr = + 1.0000 Br- + 1.0000 Na+ - log_k 2.9739 - -delta_H -0.741032 kJ/mol # Calculated enthalpy of reaction NaBr + NaBr = Br- + Na+ + log_k 2.9739 + -delta_H -0.741032 kJ/mol # Calculated enthalpy of reaction NaBr # Enthalpy of formation: -361.062 kJ/mol - -analytic -9.3227e+001 -3.2780e-002 2.2910e+003 3.9713e+001 3.5777e+001 + -analytic -9.3227e+1 -3.278e-2 2.291e+3 3.9713e+1 3.5777e+1 # -Range: 0-300 NaBr:2H2O - NaBr:2H2O = + 1.0000 Br- + 1.0000 Na+ + 2.0000 H2O - log_k 2.1040 - -delta_H 18.4883 kJ/mol # Calculated enthalpy of reaction NaBr:2H2O + NaBr:2H2O = Br- + Na+ + 2 H2O + log_k 2.104 + -delta_H 18.4883 kJ/mol # Calculated enthalpy of reaction NaBr:2H2O # Enthalpy of formation: -951.968 kJ/mol - -analytic -4.1855e+001 -4.6170e-003 8.3883e+002 1.7182e+001 1.4259e+001 + -analytic -4.1855e+1 -4.617e-3 8.3883e+2 1.7182e+1 1.4259e+1 # -Range: 0-200 NaFeO2 - NaFeO2 +4.0000 H+ = + 1.0000 Fe+++ + 1.0000 Na+ + 2.0000 H2O - log_k 19.8899 - -delta_H -163.339 kJ/mol # Calculated enthalpy of reaction NaFeO2 + NaFeO2 + 4 H+ = Fe+3 + Na+ + 2 H2O + log_k 19.8899 + -delta_H -163.339 kJ/mol # Calculated enthalpy of reaction NaFeO2 # Enthalpy of formation: -698.218 kJ/mol - -analytic -7.0047e+001 -9.6226e-003 1.0647e+004 2.3071e+001 1.8082e+002 + -analytic -7.0047e+1 -9.6226e-3 1.0647e+4 2.3071e+1 1.8082e+2 # -Range: 0-200 NaNpO2CO3:3.5H2O - NaNpO2CO3:3.5H2O +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Na+ + 1.0000 NpO2+ + 3.5000 H2O - log_k -1.2342 - -delta_H 27.0979 kJ/mol # Calculated enthalpy of reaction NaNpO2CO3:3.5H2O + NaNpO2CO3:3.5H2O + H+ = HCO3- + Na+ + NpO2+ + 3.5 H2O + log_k -1.2342 + -delta_H 27.0979 kJ/mol # Calculated enthalpy of reaction NaNpO2CO3:3.5H2O # Enthalpy of formation: -2935.76 kJ/mol - -analytic -1.4813e+002 -2.7355e-002 3.6537e+003 5.7701e+001 5.7055e+001 + -analytic -1.4813e+2 -2.7355e-2 3.6537e+3 5.7701e+1 5.7055e+1 # -Range: 0-300 NaTcO4 - NaTcO4 = + 1.0000 Na+ + 1.0000 TcO4- - log_k 1.5208 - -delta_H 0 # Not possible to calculate enthalpy of reaction NaTcO4 + NaTcO4 = Na+ + TcO4- + log_k 1.5208 + -delta_H 0 # Not possible to calculate enthalpy of reaction NaTcO4 # Enthalpy of formation: 0 kcal/mol NaUO3 - NaUO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 Na+ + 1.0000 UO2+ - log_k 8.3371 - -delta_H -56.365 kJ/mol # Calculated enthalpy of reaction NaUO3 + NaUO3 + 2 H+ = H2O + Na+ + UO2+ + log_k 8.3371 + -delta_H -56.365 kJ/mol # Calculated enthalpy of reaction NaUO3 # Enthalpy of formation: -1494.9 kJ/mol - -analytic -3.6363e+001 7.0505e-004 4.5359e+003 1.1828e+001 7.0790e+001 + -analytic -3.6363e+1 7.0505e-4 4.5359e+3 1.1828e+1 7.079e+1 # -Range: 0-300 Nahcolite - NaHCO3 = + 1.0000 HCO3- + 1.0000 Na+ - log_k -0.1118 - -delta_H 17.0247 kJ/mol # Calculated enthalpy of reaction Nahcolite + NaHCO3 = HCO3- + Na+ + log_k -0.1118 + -delta_H 17.0247 kJ/mol # Calculated enthalpy of reaction Nahcolite # Enthalpy of formation: -226.4 kcal/mol - -analytic -2.2282e+002 -5.9693e-002 5.4887e+003 8.9744e+001 8.5712e+001 + -analytic -2.2282e+2 -5.9693e-2 5.4887e+3 8.9744e+1 8.5712e+1 # -Range: 0-300 Nantokite - CuCl = + 1.0000 Cl- + 1.0000 Cu+ - log_k -6.7623 - -delta_H 41.9296 kJ/mol # Calculated enthalpy of reaction Nantokite + CuCl = Cl- + Cu+ + log_k -6.7623 + -delta_H 41.9296 kJ/mol # Calculated enthalpy of reaction Nantokite # Enthalpy of formation: -137.329 kJ/mol - -analytic -2.2442e+001 -1.1201e-002 -1.8709e+003 1.0221e+001 -3.1763e+001 + -analytic -2.2442e+1 -1.1201e-2 -1.8709e+3 1.0221e+1 -3.1763e+1 # -Range: 0-200 Natrolite - Na2Al2Si3O10:2H2O +8.0000 H+ = + 2.0000 Al+++ + 2.0000 Na+ + 3.0000 SiO2 + 6.0000 H2O - log_k 18.5204 - -delta_H -186.971 kJ/mol # Calculated enthalpy of reaction Natrolite + Na2Al2Si3O10:2H2O + 8 H+ = 2 Al+3 + 2 Na+ + 3 SiO2 + 6 H2O + log_k 18.5204 + -delta_H -186.971 kJ/mol # Calculated enthalpy of reaction Natrolite # Enthalpy of formation: -5718.56 kJ/mol - -analytic -2.7712e+001 -2.7963e-003 1.6075e+004 1.5332e+000 -9.5765e+005 + -analytic -2.7712e+1 -2.7963e-3 1.6075e+4 1.5332e+0 -9.5765e+5 # -Range: 0-300 Natron - Na2CO3:10H2O +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Na+ + 10.0000 H2O - log_k 9.6102 - -delta_H 50.4781 kJ/mol # Calculated enthalpy of reaction Natron + Na2CO3:10H2O + H+ = HCO3- + 2 Na+ + 10 H2O + log_k 9.6102 + -delta_H 50.4781 kJ/mol # Calculated enthalpy of reaction Natron # Enthalpy of formation: -4079.39 kJ/mol - -analytic -1.9981e+002 -2.9247e-002 5.2937e+003 8.0973e+001 8.2662e+001 + -analytic -1.9981e+2 -2.9247e-2 5.2937e+3 8.0973e+1 8.2662e+1 # -Range: 0-300 Natrosilite - Na2Si2O5 +2.0000 H+ = + 1.0000 H2O + 2.0000 Na+ + 2.0000 SiO2 - log_k 18.1337 - -delta_H -51.7686 kJ/mol # Calculated enthalpy of reaction Natrosilite + Na2Si2O5 + 2 H+ = H2O + 2 Na+ + 2 SiO2 + log_k 18.1337 + -delta_H -51.7686 kJ/mol # Calculated enthalpy of reaction Natrosilite # Enthalpy of formation: -590.36 kcal/mol - -analytic -2.7628e+001 1.6865e-002 1.3302e+004 4.2356e+000 -1.2828e+006 + -analytic -2.7628e+1 1.6865e-2 1.3302e+4 4.2356e+0 -1.2828e+6 # -Range: 0-300 Naumannite - Ag2Se = + 1.0000 Se-- + 2.0000 Ag+ - log_k -57.4427 - -delta_H 0 # Not possible to calculate enthalpy of reaction Naumannite + Ag2Se = Se-2 + 2 Ag+ + log_k -57.4427 + -delta_H 0 # Not possible to calculate enthalpy of reaction Naumannite # Enthalpy of formation: -37.441 kJ/mol - -analytic -5.3844e+001 -1.0965e-002 -1.4739e+004 1.9842e+001 -2.2998e+002 + -analytic -5.3844e+1 -1.0965e-2 -1.4739e+4 1.9842e+1 -2.2998e+2 # -Range: 0-300 Nd - Nd +3.0000 H+ +0.7500 O2 = + 1.0000 Nd+++ + 1.5000 H2O - log_k 182.2233 - -delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Nd + Nd + 3 H+ + 0.75 O2 = Nd+3 + 1.5 H2O + log_k 182.2233 + -delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Nd # Enthalpy of formation: 0 kJ/mol - -analytic -2.7390e+002 -5.6545e-002 7.1502e+004 9.7969e+001 -8.2482e+005 + -analytic -2.739e+2 -5.6545e-2 7.1502e+4 9.7969e+1 -8.2482e+5 # -Range: 0-300 Nd(OH)3 - Nd(OH)3 +3.0000 H+ = + 1.0000 Nd+++ + 3.0000 H2O - log_k 18.0852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3 + Nd(OH)3 + 3 H+ = Nd+3 + 3 H2O + log_k 18.0852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3 # Enthalpy of formation: 0 kcal/mol Nd(OH)3(am) - Nd(OH)3 +3.0000 H+ = + 1.0000 Nd+++ + 3.0000 H2O - log_k 20.4852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(am) + Nd(OH)3 + 3 H+ = Nd+3 + 3 H2O + log_k 20.4852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(am) # Enthalpy of formation: 0 kcal/mol Nd(OH)3(c) - Nd(OH)3 +3.0000 H+ = + 1.0000 Nd+++ + 3.0000 H2O - log_k 15.7852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(c) + Nd(OH)3 + 3 H+ = Nd+3 + 3 H2O + log_k 15.7852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(c) # Enthalpy of formation: 0 kcal/mol Nd2(CO3)3 - Nd2(CO3)3 +3.0000 H+ = + 2.0000 Nd+++ + 3.0000 HCO3- - log_k -3.6636 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(CO3)3 + Nd2(CO3)3 + 3 H+ = 2 Nd+3 + 3 HCO3- + log_k -3.6636 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(CO3)3 # Enthalpy of formation: 0 kcal/mol Nd2O3 - Nd2O3 +6.0000 H+ = + 2.0000 Nd+++ + 3.0000 H2O - log_k 58.6000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2O3 + Nd2O3 + 6 H+ = 2 Nd+3 + 3 H2O + log_k 58.6 + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2O3 # Enthalpy of formation: 0 kcal/mol NdF3:.5H2O - NdF3:.5H2O = + 0.5000 H2O + 1.0000 Nd+++ + 3.0000 F- - log_k -18.6000 - -delta_H 0 # Not possible to calculate enthalpy of reaction NdF3:.5H2O + NdF3:.5H2O = 0.5 H2O + Nd+3 + 3 F- + log_k -18.6 + -delta_H 0 # Not possible to calculate enthalpy of reaction NdF3:.5H2O # Enthalpy of formation: 0 kcal/mol NdOHCO3 - NdOHCO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Nd+++ - log_k 2.8239 - -delta_H 0 # Not possible to calculate enthalpy of reaction NdOHCO3 + NdOHCO3 + 2 H+ = H2O + HCO3- + Nd+3 + log_k 2.8239 + -delta_H 0 # Not possible to calculate enthalpy of reaction NdOHCO3 # Enthalpy of formation: 0 kcal/mol NdPO4:10H2O - NdPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Nd+++ + 10.0000 H2O - log_k -12.1782 - -delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4:10H2O + NdPO4:10H2O + H+ = HPO4-2 + Nd+3 + 10 H2O + log_k -12.1782 + -delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4:10H2O # Enthalpy of formation: 0 kcal/mol Nepheline - NaAlSiO4 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Na+ + 1.0000 SiO2 + 2.0000 H2O - log_k 13.8006 - -delta_H -135.068 kJ/mol # Calculated enthalpy of reaction Nepheline + NaAlSiO4 + 4 H+ = Al+3 + Na+ + SiO2 + 2 H2O + log_k 13.8006 + -delta_H -135.068 kJ/mol # Calculated enthalpy of reaction Nepheline # Enthalpy of formation: -500.241 kcal/mol - -analytic -2.4856e+001 -8.8171e-003 8.5653e+003 6.0904e+000 -2.2786e+005 + -analytic -2.4856e+1 -8.8171e-3 8.5653e+3 6.0904e+0 -2.2786e+5 # -Range: 0-300 Nesquehonite - MgCO3:3H2O +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Mg++ + 3.0000 H2O - log_k 4.9955 - -delta_H -36.1498 kJ/mol # Calculated enthalpy of reaction Nesquehonite + MgCO3:3H2O + H+ = HCO3- + Mg+2 + 3 H2O + log_k 4.9955 + -delta_H -36.1498 kJ/mol # Calculated enthalpy of reaction Nesquehonite # Enthalpy of formation: -472.576 kcal/mol - -analytic 1.3771e+002 -6.0397e-002 -3.5049e+004 -1.8831e+001 4.4213e+006 + -analytic 1.3771e+2 -6.0397e-2 -3.5049e+4 -1.8831e+1 4.4213e+6 # -Range: 0-300 Ni - Ni +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Ni++ - log_k 50.9914 - -delta_H -333.745 kJ/mol # Calculated enthalpy of reaction Ni + Ni + 2 H+ + 0.5 O2 = H2O + Ni+2 + log_k 50.9914 + -delta_H -333.745 kJ/mol # Calculated enthalpy of reaction Ni # Enthalpy of formation: 0 kcal/mol - -analytic -5.8308e+001 -2.0133e-002 1.8444e+004 2.1590e+001 2.8781e+002 + -analytic -5.8308e+1 -2.0133e-2 1.8444e+4 2.159e+1 2.8781e+2 # -Range: 0-300 Ni(OH)2 - Ni(OH)2 +2.0000 H+ = + 1.0000 Ni++ + 2.0000 H2O - log_k 12.7485 - -delta_H -95.6523 kJ/mol # Calculated enthalpy of reaction Ni(OH)2 + Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O + log_k 12.7485 + -delta_H -95.6523 kJ/mol # Calculated enthalpy of reaction Ni(OH)2 # Enthalpy of formation: -529.998 kJ/mol - -analytic -6.5279e+001 -5.9499e-003 7.3471e+003 2.2290e+001 1.2479e+002 + -analytic -6.5279e+1 -5.9499e-3 7.3471e+3 2.229e+1 1.2479e+2 # -Range: 0-200 Ni2P2O7 - Ni2P2O7 +1.0000 H2O = + 2.0000 HPO4-- + 2.0000 Ni++ - log_k -8.8991 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ni2P2O7 + Ni2P2O7 + H2O = 2 HPO4-2 + 2 Ni+2 + log_k -8.8991 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni2P2O7 # Enthalpy of formation: 0 kcal/mol Ni2SiO4 - Ni2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Ni++ - log_k 14.3416 - -delta_H -127.629 kJ/mol # Calculated enthalpy of reaction Ni2SiO4 + Ni2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Ni+2 + log_k 14.3416 + -delta_H -127.629 kJ/mol # Calculated enthalpy of reaction Ni2SiO4 # Enthalpy of formation: -341.705 kcal/mol - -analytic -4.0414e+001 -1.1194e-002 9.6515e+003 1.2026e+001 -3.6336e+005 + -analytic -4.0414e+1 -1.1194e-2 9.6515e+3 1.2026e+1 -3.6336e+5 # -Range: 0-300 Ni3(PO4)2 - Ni3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Ni++ - log_k -6.6414 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ni3(PO4)2 + Ni3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Ni+2 + log_k -6.6414 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni3(PO4)2 # Enthalpy of formation: 0 kcal/mol NiCO3 - NiCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Ni++ - log_k 3.5118 - -delta_H 0 # Not possible to calculate enthalpy of reaction NiCO3 + NiCO3 + H+ = HCO3- + Ni+2 + log_k 3.5118 + -delta_H 0 # Not possible to calculate enthalpy of reaction NiCO3 # Enthalpy of formation: 0 kcal/mol NiCl2 - NiCl2 = + 1.0000 Ni++ + 2.0000 Cl- - log_k 8.6113 - -delta_H -82.7969 kJ/mol # Calculated enthalpy of reaction NiCl2 + NiCl2 = Ni+2 + 2 Cl- + log_k 8.6113 + -delta_H -82.7969 kJ/mol # Calculated enthalpy of reaction NiCl2 # Enthalpy of formation: -305.336 kJ/mol - -analytic -1.2416e+000 -2.3139e-002 2.6529e+003 3.1696e+000 4.5052e+001 + -analytic -1.2416e+0 -2.3139e-2 2.6529e+3 3.1696e+0 4.5052e+1 # -Range: 0-200 NiCl2:2H2O - NiCl2:2H2O = + 1.0000 Ni++ + 2.0000 Cl- + 2.0000 H2O - log_k 3.9327 - -delta_H -37.6746 kJ/mol # Calculated enthalpy of reaction NiCl2:2H2O + NiCl2:2H2O = Ni+2 + 2 Cl- + 2 H2O + log_k 3.9327 + -delta_H -37.6746 kJ/mol # Calculated enthalpy of reaction NiCl2:2H2O # Enthalpy of formation: -922.135 kJ/mol - -analytic -4.8814e+001 -2.2602e-002 2.5951e+003 2.0518e+001 4.4086e+001 + -analytic -4.8814e+1 -2.2602e-2 2.5951e+3 2.0518e+1 4.4086e+1 # -Range: 0-200 NiCl2:4H2O - NiCl2:4H2O = + 1.0000 Ni++ + 2.0000 Cl- + 4.0000 H2O - log_k 3.8561 - -delta_H -15.4373 kJ/mol # Calculated enthalpy of reaction NiCl2:4H2O + NiCl2:4H2O = Ni+2 + 2 Cl- + 4 H2O + log_k 3.8561 + -delta_H -15.4373 kJ/mol # Calculated enthalpy of reaction NiCl2:4H2O # Enthalpy of formation: -1516.05 kJ/mol - -analytic -1.0545e+002 -2.4691e-002 3.9978e+003 4.1727e+001 6.7926e+001 + -analytic -1.0545e+2 -2.4691e-2 3.9978e+3 4.1727e+1 6.7926e+1 # -Range: 0-200 NiF2 - NiF2 = + 1.0000 Ni++ + 2.0000 F- - log_k 0.8772 - -delta_H -73.1438 kJ/mol # Calculated enthalpy of reaction NiF2 + NiF2 = Ni+2 + 2 F- + log_k 0.8772 + -delta_H -73.1438 kJ/mol # Calculated enthalpy of reaction NiF2 # Enthalpy of formation: -651.525 kJ/mol - -analytic -2.5291e+002 -8.4179e-002 9.3429e+003 1.0002e+002 1.4586e+002 + -analytic -2.5291e+2 -8.4179e-2 9.3429e+3 1.0002e+2 1.4586e+2 # -Range: 0-300 NiF2:4H2O - NiF2:4H2O = + 1.0000 Ni++ + 2.0000 F- + 4.0000 H2O - log_k -4.0588 - -delta_H 0 # Not possible to calculate enthalpy of reaction NiF2:4H2O + NiF2:4H2O = Ni+2 + 2 F- + 4 H2O + log_k -4.0588 + -delta_H 0 # Not possible to calculate enthalpy of reaction NiF2:4H2O # Enthalpy of formation: 0 kcal/mol NiSO4 - NiSO4 = + 1.0000 Ni++ + 1.0000 SO4-- - log_k 5.3197 - -delta_H -90.5092 kJ/mol # Calculated enthalpy of reaction NiSO4 + NiSO4 = Ni+2 + SO4-2 + log_k 5.3197 + -delta_H -90.5092 kJ/mol # Calculated enthalpy of reaction NiSO4 # Enthalpy of formation: -873.066 kJ/mol - -analytic -1.8878e+002 -7.6403e-002 7.9412e+003 7.6866e+001 1.2397e+002 + -analytic -1.8878e+2 -7.6403e-2 7.9412e+3 7.6866e+1 1.2397e+2 # -Range: 0-300 NiSO4:6H2O(alpha) - NiSO4:6H2O = + 1.0000 Ni++ + 1.0000 SO4-- + 6.0000 H2O - log_k -2.0072 - -delta_H 4.37983 kJ/mol # Calculated enthalpy of reaction NiSO4:6H2O(alpha) + NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O + log_k -2.0072 + -delta_H 4.37983 kJ/mol # Calculated enthalpy of reaction NiSO4:6H2O(alpha) # Enthalpy of formation: -2682.99 kJ/mol - -analytic -1.1937e+002 -1.3785e-002 4.1543e+003 4.3454e+001 7.0587e+001 + -analytic -1.1937e+2 -1.3785e-2 4.1543e+3 4.3454e+1 7.0587e+1 # -Range: 0-200 Nickelbischofite - NiCl2:6H2O = + 1.0000 Ni++ + 2.0000 Cl- + 6.0000 H2O - log_k 3.1681 - -delta_H 0.064088 kJ/mol # Calculated enthalpy of reaction Nickelbischofite + NiCl2:6H2O = Ni+2 + 2 Cl- + 6 H2O + log_k 3.1681 + -delta_H 0.064088 kJ/mol # Calculated enthalpy of reaction Nickelbischofite # Enthalpy of formation: -2103.23 kJ/mol - -analytic -1.4340e+002 -2.1257e-002 5.1858e+003 5.4759e+001 8.8112e+001 + -analytic -1.434e+2 -2.1257e-2 5.1858e+3 5.4759e+1 8.8112e+1 # -Range: 0-200 Ningyoite - CaUP2O8:2H2O +2.0000 H+ = + 1.0000 Ca++ + 1.0000 U++++ + 2.0000 H2O + 2.0000 HPO4-- - log_k -29.7931 - -delta_H -36.4769 kJ/mol # Calculated enthalpy of reaction Ningyoite + CaUP2O8:2H2O + 2 H+ = Ca+2 + U+4 + 2 H2O + 2 HPO4-2 + log_k -29.7931 + -delta_H -36.4769 kJ/mol # Calculated enthalpy of reaction Ningyoite # Enthalpy of formation: -1016.65 kcal/mol - -analytic -1.0274e+002 -4.9041e-002 1.7779e+003 3.2973e+001 3.0227e+001 + -analytic -1.0274e+2 -4.9041e-2 1.7779e+3 3.2973e+1 3.0227e+1 # -Range: 0-200 Niter - KNO3 = + 1.0000 K+ + 1.0000 NO3- - log_k -0.2061 - -delta_H 35.4794 kJ/mol # Calculated enthalpy of reaction Niter + KNO3 = K+ + NO3- + log_k -0.2061 + -delta_H 35.4794 kJ/mol # Calculated enthalpy of reaction Niter # Enthalpy of formation: -494.46 kJ/mol - -analytic -6.5607e+001 -2.8165e-002 -4.0131e+002 3.0361e+001 -6.2425e+000 + -analytic -6.5607e+1 -2.8165e-2 -4.0131e+2 3.0361e+1 -6.2425e+0 # -Range: 0-300 Nitrobarite - Ba(NO3)2 = + 1.0000 Ba++ + 2.0000 NO3- - log_k -2.4523 - -delta_H 40.8161 kJ/mol # Calculated enthalpy of reaction Nitrobarite + Ba(NO3)2 = Ba+2 + 2 NO3- + log_k -2.4523 + -delta_H 40.8161 kJ/mol # Calculated enthalpy of reaction Nitrobarite # Enthalpy of formation: -992.082 kJ/mol - -analytic -1.6179e+002 -6.5831e-002 1.2142e+003 7.0664e+001 1.8995e+001 + -analytic -1.6179e+2 -6.5831e-2 1.2142e+3 7.0664e+1 1.8995e+1 # -Range: 0-300 Nontronite-Ca - Ca.165Fe2Al.33Si3.67H2O12 +7.3200 H+ = + 0.1650 Ca++ + 0.3300 Al+++ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O - log_k -11.5822 - -delta_H -38.138 kJ/mol # Calculated enthalpy of reaction Nontronite-Ca + Ca.165Fe2Al.33Si3.67H2O12 + 7.32 H+ = 0.165 Ca+2 + 0.33 Al+3 + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O + log_k -11.5822 + -delta_H -38.138 kJ/mol # Calculated enthalpy of reaction Nontronite-Ca # Enthalpy of formation: -1166.7 kcal/mol - -analytic 1.6291e+001 4.3557e-003 1.0221e+004 -1.8690e+001 -1.5427e+006 + -analytic 1.6291e+1 4.3557e-3 1.0221e+4 -1.869e+1 -1.5427e+6 # -Range: 0-300 Nontronite-Cs - Cs.33Si4Fe1.67Mg.33H2O12 +6.0000 H+ = + 0.3300 Cs+ + 0.3300 Mg++ + 1.6700 Fe+++ + 4.0000 H2O + 4.0000 SiO2 - log_k 5.7975 - -delta_H -86.6996 kJ/mol # Calculated enthalpy of reaction Nontronite-Cs + Cs.33Si4Fe1.67Mg.33H2O12 + 6 H+ = 0.33 Cs+ + 0.33 Mg+2 + 1.67 Fe+3 + 4 H2O + 4 SiO2 + log_k 5.7975 + -delta_H -86.6996 kJ/mol # Calculated enthalpy of reaction Nontronite-Cs # Enthalpy of formation: -1168.54 kcal/mol - -analytic -1.1646e+001 1.0033e-002 1.7668e+004 -9.0129e+000 -2.0143e+006 + -analytic -1.1646e+1 1.0033e-2 1.7668e+4 -9.0129e+0 -2.0143e+6 # -Range: 0-300 Nontronite-H - H.33Fe2Al.33Si3.67H2O12 +6.9900 H+ = + 0.3300 Al+++ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O - log_k -12.5401 - -delta_H -30.452 kJ/mol # Calculated enthalpy of reaction Nontronite-H + H.33Fe2Al.33Si3.67H2O12 + 6.99 H+ = 0.33 Al+3 + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O + log_k -12.5401 + -delta_H -30.452 kJ/mol # Calculated enthalpy of reaction Nontronite-H # Enthalpy of formation: -1147.12 kcal/mol - -analytic 9.7794e+001 1.4055e-002 4.7440e+003 -4.7272e+001 -1.2103e+006 + -analytic 9.7794e+1 1.4055e-2 4.744e+3 -4.7272e+1 -1.2103e+6 # -Range: 0-300 Nontronite-K - K.33Fe2Al.33Si3.67H2O12 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 K+ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O - log_k -11.8648 - -delta_H -26.5822 kJ/mol # Calculated enthalpy of reaction Nontronite-K + K.33Fe2Al.33Si3.67H2O12 + 7.32 H+ = 0.33 Al+3 + 0.33 K+ + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O + log_k -11.8648 + -delta_H -26.5822 kJ/mol # Calculated enthalpy of reaction Nontronite-K # Enthalpy of formation: -1167.93 kcal/mol - -analytic 1.3630e+001 4.7708e-003 1.0073e+004 -1.7407e+001 -1.5803e+006 + -analytic 1.363e+1 4.7708e-3 1.0073e+4 -1.7407e+1 -1.5803e+6 # -Range: 0-300 Nontronite-Mg - Mg.165Fe2Al.33Si3.67H2O12 +7.3200 H+ = + 0.1650 Mg++ + 0.3300 Al+++ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O - log_k -11.6200 - -delta_H -41.1779 kJ/mol # Calculated enthalpy of reaction Nontronite-Mg + Mg.165Fe2Al.33Si3.67H2O12 + 7.32 H+ = 0.165 Mg+2 + 0.33 Al+3 + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O + log_k -11.62 + -delta_H -41.1779 kJ/mol # Calculated enthalpy of reaction Nontronite-Mg # Enthalpy of formation: -1162.93 kcal/mol - -analytic 5.5961e+001 1.0139e-002 8.0777e+003 -3.3164e+001 -1.4031e+006 + -analytic 5.5961e+1 1.0139e-2 8.0777e+3 -3.3164e+1 -1.4031e+6 # -Range: 0-300 Nontronite-Na - Na.33Fe2Al.33Si3.67H2O12 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 Na+ + 2.0000 Fe+++ + 3.6700 SiO2 + 4.6600 H2O - log_k -11.5263 - -delta_H -31.5687 kJ/mol # Calculated enthalpy of reaction Nontronite-Na + Na.33Fe2Al.33Si3.67H2O12 + 7.32 H+ = 0.33 Al+3 + 0.33 Na+ + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O + log_k -11.5263 + -delta_H -31.5687 kJ/mol # Calculated enthalpy of reaction Nontronite-Na # Enthalpy of formation: -1165.8 kcal/mol - -analytic 6.7915e+001 1.2851e-002 7.1218e+003 -3.7112e+001 -1.3758e+006 + -analytic 6.7915e+1 1.2851e-2 7.1218e+3 -3.7112e+1 -1.3758e+6 # -Range: 0-300 Np - Np +4.0000 H+ +1.0000 O2 = + 1.0000 Np++++ + 2.0000 H2O - log_k 174.1077 - -delta_H -1115.54 kJ/mol # Calculated enthalpy of reaction Np + Np + 4 H+ + O2 = Np+4 + 2 H2O + log_k 174.1077 + -delta_H -1115.54 kJ/mol # Calculated enthalpy of reaction Np # Enthalpy of formation: 0 kJ/mol - -analytic -3.2136e+001 -1.4340e-002 5.7853e+004 6.6512e+000 9.0275e+002 + -analytic -3.2136e+1 -1.434e-2 5.7853e+4 6.6512e+0 9.0275e+2 # -Range: 0-300 Np(HPO4)2 - Np(HPO4)2 = + 1.0000 Np++++ + 2.0000 HPO4-- - log_k -30.9786 - -delta_H -18.6219 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2 + Np(HPO4)2 = Np+4 + 2 HPO4-2 + log_k -30.9786 + -delta_H -18.6219 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2 # Enthalpy of formation: -3121.54 kJ/mol - -analytic -3.6627e+002 -1.3955e-001 7.1370e+003 1.4261e+002 1.1147e+002 + -analytic -3.6627e+2 -1.3955e-1 7.137e+3 1.4261e+2 1.1147e+2 # -Range: 0-300 Np(OH)4 - Np(OH)4 +4.0000 H+ = + 1.0000 Np++++ + 4.0000 H2O - log_k 0.8103 - -delta_H -78.4963 kJ/mol # Calculated enthalpy of reaction Np(OH)4 + Np(OH)4 + 4 H+ = Np+4 + 4 H2O + log_k 0.8103 + -delta_H -78.4963 kJ/mol # Calculated enthalpy of reaction Np(OH)4 # Enthalpy of formation: -1620.86 kJ/mol - -analytic -9.5122e+001 -1.0532e-002 7.1132e+003 3.0398e+001 1.1102e+002 + -analytic -9.5122e+1 -1.0532e-2 7.1132e+3 3.0398e+1 1.1102e+2 # -Range: 0-300 Np2O5 - Np2O5 +2.0000 H+ = + 1.0000 H2O + 2.0000 NpO2+ - log_k 9.5000 - -delta_H -94.4576 kJ/mol # Calculated enthalpy of reaction Np2O5 + Np2O5 + 2 H+ = H2O + 2 NpO2+ + log_k 9.5 + -delta_H -94.4576 kJ/mol # Calculated enthalpy of reaction Np2O5 # Enthalpy of formation: -513.232 kcal/mol - -analytic 5.9974e+003 1.4553e+000 -1.7396e+005 -2.3595e+003 -2.9689e+003 + -analytic 5.9974e+3 1.4553e+0 -1.7396e+5 -2.3595e+3 -2.9689e+3 # -Range: 25-150 NpO2 - NpO2 +4.0000 H+ = + 1.0000 Np++++ + 2.0000 H2O - log_k -7.8026 - -delta_H -53.6087 kJ/mol # Calculated enthalpy of reaction NpO2 + NpO2 + 4 H+ = Np+4 + 2 H2O + log_k -7.8026 + -delta_H -53.6087 kJ/mol # Calculated enthalpy of reaction NpO2 # Enthalpy of formation: -1074.07 kJ/mol - -analytic -7.0053e+001 -1.1017e-002 4.4742e+003 2.0421e+001 6.9836e+001 + -analytic -7.0053e+1 -1.1017e-2 4.4742e+3 2.0421e+1 6.9836e+1 # -Range: 0-300 NpO2(OH)2 - NpO2(OH)2 +2.0000 H+ = + 1.0000 NpO2++ + 2.0000 H2O - log_k 5.9851 - -delta_H -54.9977 kJ/mol # Calculated enthalpy of reaction NpO2(OH)2 + NpO2(OH)2 + 2 H+ = NpO2+2 + 2 H2O + log_k 5.9851 + -delta_H -54.9977 kJ/mol # Calculated enthalpy of reaction NpO2(OH)2 # Enthalpy of formation: -1377.16 kJ/mol - -analytic -2.7351e+001 -1.5987e-003 3.8301e+003 8.4735e+000 5.9773e+001 + -analytic -2.7351e+1 -1.5987e-3 3.8301e+3 8.4735e+0 5.9773e+1 # -Range: 0-300 NpO2OH(am) - NpO2OH +1.0000 H+ = + 1.0000 H2O + 1.0000 NpO2+ - log_k 4.2364 - -delta_H -39.6673 kJ/mol # Calculated enthalpy of reaction NpO2OH(am) + NpO2OH + H+ = H2O + NpO2+ + log_k 4.2364 + -delta_H -39.6673 kJ/mol # Calculated enthalpy of reaction NpO2OH(am) # Enthalpy of formation: -1224.16 kJ/mol - -analytic -3.8824e+000 6.7122e-003 2.5390e+003 -9.7040e-001 3.9619e+001 + -analytic -3.8824e+0 6.7122e-3 2.539e+3 -9.704e-1 3.9619e+1 # -Range: 0-300 Okenite - CaSi2O4(OH)2:H2O +2.0000 H+ = + 1.0000 Ca++ + 2.0000 SiO2 + 3.0000 H2O - log_k 10.3816 - -delta_H -19.4974 kJ/mol # Calculated enthalpy of reaction Okenite + CaSi2O4(OH)2:H2O + 2 H+ = Ca+2 + 2 SiO2 + 3 H2O + log_k 10.3816 + -delta_H -19.4974 kJ/mol # Calculated enthalpy of reaction Okenite # Enthalpy of formation: -749.641 kcal/mol - -analytic -7.7353e+001 1.5091e-002 1.3023e+004 2.1337e+001 -1.1831e+006 + -analytic -7.7353e+1 1.5091e-2 1.3023e+4 2.1337e+1 -1.1831e+6 # -Range: 0-300 Orpiment - As2S3 +6.0000 H2O = + 2.0000 H2AsO3- + 3.0000 HS- + 5.0000 H+ - log_k -79.4159 - -delta_H 406.539 kJ/mol # Calculated enthalpy of reaction Orpiment + As2S3 + 6 H2O = 2 H2AsO3- + 3 HS- + 5 H+ + log_k -79.4159 + -delta_H 406.539 kJ/mol # Calculated enthalpy of reaction Orpiment # Enthalpy of formation: -169.423 kJ/mol - -analytic -3.3964e+002 -1.4977e-001 -1.5711e+004 1.4448e+002 -2.4505e+002 + -analytic -3.3964e+2 -1.4977e-1 -1.5711e+4 1.4448e+2 -2.4505e+2 # -Range: 0-300 Otavite - CdCO3 +1.0000 H+ = + 1.0000 Cd++ + 1.0000 HCO3- - log_k -1.7712 - -delta_H 0 # Not possible to calculate enthalpy of reaction Otavite + CdCO3 + H+ = Cd+2 + HCO3- + log_k -1.7712 + -delta_H 0 # Not possible to calculate enthalpy of reaction Otavite # Enthalpy of formation: 0 kcal/mol Ottemannite - Sn2S3 +3.0000 H+ = + 1.0000 Sn++ + 1.0000 Sn++++ + 3.0000 HS- - log_k -46.2679 - -delta_H 236.727 kJ/mol # Calculated enthalpy of reaction Ottemannite + Sn2S3 + 3 H+ = Sn+2 + Sn+4 + 3 HS- + log_k -46.2679 + -delta_H 236.727 kJ/mol # Calculated enthalpy of reaction Ottemannite # Enthalpy of formation: -63 kcal/mol - -analytic -6.2863e+001 -5.9171e-002 -1.3469e+004 3.2092e+001 -2.2870e+002 + -analytic -6.2863e+1 -5.9171e-2 -1.3469e+4 3.2092e+1 -2.287e+2 # -Range: 0-200 Oxychloride-Mg - Mg2Cl(OH)3:4H2O +3.0000 H+ = + 1.0000 Cl- + 2.0000 Mg++ + 7.0000 H2O - log_k 25.8319 - -delta_H 0 # Not possible to calculate enthalpy of reaction Oxychloride-Mg + Mg2Cl(OH)3:4H2O + 3 H+ = Cl- + 2 Mg+2 + 7 H2O + log_k 25.8319 + -delta_H 0 # Not possible to calculate enthalpy of reaction Oxychloride-Mg # Enthalpy of formation: 0 kcal/mol P - P +1.5000 H2O +1.2500 O2 = + 1.0000 HPO4-- + 2.0000 H+ - log_k 132.1032 - -delta_H -848.157 kJ/mol # Calculated enthalpy of reaction P + P + 1.5 H2O + 1.25 O2 = HPO4-2 + 2 H+ + log_k 132.1032 + -delta_H -848.157 kJ/mol # Calculated enthalpy of reaction P # Enthalpy of formation: 0 kJ/mol - -analytic -9.2727e+001 -6.8342e-002 4.3465e+004 4.0156e+001 6.7826e+002 + -analytic -9.2727e+1 -6.8342e-2 4.3465e+4 4.0156e+1 6.7826e+2 # -Range: 0-300 Paragonite - NaAl3Si3O10(OH)2 +10.0000 H+ = + 1.0000 Na+ + 3.0000 Al+++ + 3.0000 SiO2 + 6.0000 H2O - log_k 17.5220 - -delta_H -275.056 kJ/mol # Calculated enthalpy of reaction Paragonite + NaAl3Si3O10(OH)2 + 10 H+ = Na+ + 3 Al+3 + 3 SiO2 + 6 H2O + log_k 17.522 + -delta_H -275.056 kJ/mol # Calculated enthalpy of reaction Paragonite # Enthalpy of formation: -1416.96 kcal/mol - -analytic 3.5507e+001 -1.0720e-002 1.3519e+004 -2.2283e+001 -4.5657e+005 + -analytic 3.5507e+1 -1.072e-2 1.3519e+4 -2.2283e+1 -4.5657e+5 # -Range: 0-300 Paralaurionite - PbClOH +1.0000 H+ = + 1.0000 Cl- + 1.0000 H2O + 1.0000 Pb++ - log_k 0.2035 - -delta_H 8.41948 kJ/mol # Calculated enthalpy of reaction Paralaurionite + PbClOH + H+ = Cl- + H2O + Pb+2 + log_k 0.2035 + -delta_H 8.41948 kJ/mol # Calculated enthalpy of reaction Paralaurionite # Enthalpy of formation: -460.417 kJ/mol - -analytic -1.1245e+001 -1.0520e-002 -5.3551e+002 6.6175e+000 -9.0896e+000 + -analytic -1.1245e+1 -1.052e-2 -5.3551e+2 6.6175e+0 -9.0896e+0 # -Range: 0-200 Pargasite - NaCa2Al3Mg4Si6O22(OH)2 +22.0000 H+ = + 1.0000 Na+ + 2.0000 Ca++ + 3.0000 Al+++ + 4.0000 Mg++ + 6.0000 SiO2 + 12.0000 H2O - log_k 101.9939 - -delta_H -880.205 kJ/mol # Calculated enthalpy of reaction Pargasite + NaCa2Al3Mg4Si6O22(OH)2 + 22 H+ = Na+ + 2 Ca+2 + 3 Al+3 + 4 Mg+2 + 6 SiO2 + 12 H2O + log_k 101.9939 + -delta_H -880.205 kJ/mol # Calculated enthalpy of reaction Pargasite # Enthalpy of formation: -3016.62 kcal/mol - -analytic -6.7889e+001 -3.7817e-002 5.0493e+004 9.2705e+000 -1.0163e+006 + -analytic -6.7889e+1 -3.7817e-2 5.0493e+4 9.2705e+0 -1.0163e+6 # -Range: 0-300 Parsonsite - Pb2UO2(PO4)2:2H2O +2.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 HPO4-- + 2.0000 Pb++ - log_k -27.7911 - -delta_H 0 # Not possible to calculate enthalpy of reaction Parsonsite + Pb2UO2(PO4)2:2H2O + 2 H+ = UO2+2 + 2 H2O + 2 HPO4-2 + 2 Pb+2 + log_k -27.7911 + -delta_H 0 # Not possible to calculate enthalpy of reaction Parsonsite # Enthalpy of formation: 0 kcal/mol Pb - Pb +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Pb++ - log_k 47.1871 - -delta_H -278.851 kJ/mol # Calculated enthalpy of reaction Pb + Pb + 2 H+ + 0.5 O2 = H2O + Pb+2 + log_k 47.1871 + -delta_H -278.851 kJ/mol # Calculated enthalpy of reaction Pb # Enthalpy of formation: 0 kJ/mol - -analytic -3.1784e+001 -1.4816e-002 1.4984e+004 1.3383e+001 2.3381e+002 + -analytic -3.1784e+1 -1.4816e-2 1.4984e+4 1.3383e+1 2.3381e+2 # -Range: 0-300 Pb(H2PO4)2 - Pb(H2PO4)2 = + 1.0000 Pb++ + 2.0000 H+ + 2.0000 HPO4-- - log_k -9.8400 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(H2PO4)2 + Pb(H2PO4)2 = Pb+2 + 2 H+ + 2 HPO4-2 + log_k -9.84 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(H2PO4)2 # Enthalpy of formation: 0 kcal/mol Pb(IO3)2 - Pb(IO3)2 = + 1.0000 Pb++ + 2.0000 IO3- - log_k -12.5173 - -delta_H 53.7783 kJ/mol # Calculated enthalpy of reaction Pb(IO3)2 + Pb(IO3)2 = Pb+2 + 2 IO3- + log_k -12.5173 + -delta_H 53.7783 kJ/mol # Calculated enthalpy of reaction Pb(IO3)2 # Enthalpy of formation: -495.525 kJ/mol - -analytic -5.3573e+000 -1.4164e-002 -3.6236e+003 3.7209e+000 -6.1532e+001 + -analytic -5.3573e+0 -1.4164e-2 -3.6236e+3 3.7209e+0 -6.1532e+1 # -Range: 0-200 Pb(N3)2(mono) - Pb(N3)2 = + 1.0000 Pb++ + 2.0000 N3- - log_k -8.3583 - -delta_H 72.9495 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(mono) + Pb(N3)2 = Pb+2 + 2 N3- + log_k -8.3583 + -delta_H 72.9495 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(mono) # Enthalpy of formation: 478.251 kJ/mol - -analytic 6.0051e+001 -1.1168e-002 -7.0041e+003 -1.6812e+001 -1.1896e+002 + -analytic 6.0051e+1 -1.1168e-2 -7.0041e+3 -1.6812e+1 -1.1896e+2 # -Range: 0-200 Pb(N3)2(orth) - Pb(N3)2 = + 1.0000 Pb++ + 2.0000 N3- - log_k -8.7963 - -delta_H 75.0615 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(orth) + Pb(N3)2 = Pb+2 + 2 N3- + log_k -8.7963 + -delta_H 75.0615 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(orth) # Enthalpy of formation: 476.139 kJ/mol - -analytic 5.9779e+001 -1.1215e-002 -7.1081e+003 -1.6732e+001 -1.2073e+002 + -analytic 5.9779e+1 -1.1215e-2 -7.1081e+3 -1.6732e+1 -1.2073e+2 # -Range: 0-200 Pb(Thiocyanate)2 - Pb(Thiocyanate)2 = + 1.0000 Pb++ + 2.0000 Thiocyanate- - log_k -0.0910 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2 + Pb(Thiocyanate)2 = Pb+2 + 2 Thiocyanate- + log_k -0.091 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2 # Enthalpy of formation: 151.212 kJ/mol - -analytic 7.4247e+000 -1.6226e-002 0.0000e+000 0.0000e+000 -2.3938e+005 + -analytic 7.4247e+0 -1.6226e-2 0e+0 0e+0 -2.3938e+5 # -Range: 0-200 Pb2Cl2CO3 - Pb2Cl2CO3 +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Cl- + 2.0000 Pb++ - log_k -9.6180 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2Cl2CO3 + Pb2Cl2CO3 + H+ = HCO3- + 2 Cl- + 2 Pb+2 + log_k -9.618 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2Cl2CO3 # Enthalpy of formation: 0 kcal/mol Pb2Cl5NH4 - Pb2Cl5NH4 = + 1.0000 H+ + 1.0000 NH3 + 2.0000 Pb++ + 5.0000 Cl- - log_k -19.6100 - -delta_H 119.617 kJ/mol # Calculated enthalpy of reaction Pb2Cl5NH4 + Pb2Cl5NH4 = H+ + NH3 + 2 Pb+2 + 5 Cl- + log_k -19.61 + -delta_H 119.617 kJ/mol # Calculated enthalpy of reaction Pb2Cl5NH4 # Enthalpy of formation: -1034.51 kJ/mol - -analytic 1.3149e+001 -4.8598e-002 -9.8473e+003 5.9552e+000 -1.6723e+002 + -analytic 1.3149e+1 -4.8598e-2 -9.8473e+3 5.9552e+0 -1.6723e+2 # -Range: 0-200 Pb2O(N3)2 - Pb2O(N3)2 +2.0000 H+ = + 1.0000 H2O + 2.0000 N3- + 2.0000 Pb++ - log_k -13.7066 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2O(N3)2 + Pb2O(N3)2 + 2 H+ = H2O + 2 N3- + 2 Pb+2 + log_k -13.7066 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2O(N3)2 # Enthalpy of formation: 0 kcal/mol Pb2SiO4 - Pb2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Pb++ - log_k 18.0370 - -delta_H -83.9883 kJ/mol # Calculated enthalpy of reaction Pb2SiO4 + Pb2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Pb+2 + log_k 18.037 + -delta_H -83.9883 kJ/mol # Calculated enthalpy of reaction Pb2SiO4 # Enthalpy of formation: -1363.55 kJ/mol - -analytic 2.7287e+002 6.3875e-002 -3.7001e+003 -1.0568e+002 -6.2927e+001 + -analytic 2.7287e+2 6.3875e-2 -3.7001e+3 -1.0568e+2 -6.2927e+1 # -Range: 0-200 Pb3(PO4)2 - Pb3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Pb++ - log_k -19.9744 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(PO4)2 + Pb3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Pb+2 + log_k -19.9744 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(PO4)2 # Enthalpy of formation: 0 kcal/mol Pb3SO6 - Pb3SO6 +4.0000 H+ = + 1.0000 SO4-- + 2.0000 H2O + 3.0000 Pb++ - log_k 10.5981 - -delta_H -79.3438 kJ/mol # Calculated enthalpy of reaction Pb3SO6 + Pb3SO6 + 4 H+ = SO4-2 + 2 H2O + 3 Pb+2 + log_k 10.5981 + -delta_H -79.3438 kJ/mol # Calculated enthalpy of reaction Pb3SO6 # Enthalpy of formation: -1399.17 kJ/mol - -analytic -5.3308e+000 -1.8639e-002 3.0245e+003 4.5760e+000 5.1362e+001 + -analytic -5.3308e+0 -1.8639e-2 3.0245e+3 4.576e+0 5.1362e+1 # -Range: 0-200 Pb4Cl2(OH)6 - Pb4Cl2(OH)6 +6.0000 H+ = + 2.0000 Cl- + 4.0000 Pb++ + 6.0000 H2O - log_k 17.2793 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4Cl2(OH)6 + Pb4Cl2(OH)6 + 6 H+ = 2 Cl- + 4 Pb+2 + 6 H2O + log_k 17.2793 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4Cl2(OH)6 # Enthalpy of formation: 0 kcal/mol Pb4O(PO4)2 - Pb4O(PO4)2 +4.0000 H+ = + 1.0000 H2O + 2.0000 HPO4-- + 4.0000 Pb++ - log_k -12.5727 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4O(PO4)2 + Pb4O(PO4)2 + 4 H+ = H2O + 2 HPO4-2 + 4 Pb+2 + log_k -12.5727 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4O(PO4)2 # Enthalpy of formation: 0 kcal/mol Pb4SO7 - Pb4SO7 +6.0000 H+ = + 1.0000 SO4-- + 3.0000 H2O + 4.0000 Pb++ - log_k 21.7354 - -delta_H -136.566 kJ/mol # Calculated enthalpy of reaction Pb4SO7 + Pb4SO7 + 6 H+ = SO4-2 + 3 H2O + 4 Pb+2 + log_k 21.7354 + -delta_H -136.566 kJ/mol # Calculated enthalpy of reaction Pb4SO7 # Enthalpy of formation: -1626.87 kJ/mol - -analytic -2.6884e+001 -2.1429e-002 6.8390e+003 1.2951e+001 1.1614e+002 + -analytic -2.6884e+1 -2.1429e-2 6.839e+3 1.2951e+1 1.1614e+2 # -Range: 0-200 PbBr2 - PbBr2 = + 1.0000 Pb++ + 2.0000 Br- - log_k -5.2413 - -delta_H 36.3838 kJ/mol # Calculated enthalpy of reaction PbBr2 + PbBr2 = Pb+2 + 2 Br- + log_k -5.2413 + -delta_H 36.3838 kJ/mol # Calculated enthalpy of reaction PbBr2 # Enthalpy of formation: -278.47 kJ/mol - -analytic 3.0977e+001 -1.6567e-002 -4.2879e+003 -6.8329e+000 -7.2825e+001 + -analytic 3.0977e+1 -1.6567e-2 -4.2879e+3 -6.8329e+0 -7.2825e+1 # -Range: 0-200 PbBrF - PbBrF = + 1.0000 Br- + 1.0000 F- + 1.0000 Pb++ - log_k -8.0418 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbBrF + PbBrF = Br- + F- + Pb+2 + log_k -8.0418 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBrF # Enthalpy of formation: 0 kcal/mol PbCO3.PbO - PbCO3.PbO +3.0000 H+ = + 1.0000 H2O + 1.0000 HCO3- + 2.0000 Pb++ - log_k 9.6711 - -delta_H -55.4286 kJ/mol # Calculated enthalpy of reaction PbCO3.PbO + PbCO3PbO + 3 H+ = H2O + HCO3- + 2 Pb+2 + log_k 9.6711 + -delta_H -55.4286 kJ/mol # Calculated enthalpy of reaction PbCO3.PbO # Enthalpy of formation: -918.502 kJ/mol - -analytic -4.2160e+001 -1.4124e-002 3.8661e+003 1.7404e+001 6.5667e+001 + -analytic -4.216e+1 -1.4124e-2 3.8661e+3 1.7404e+1 6.5667e+1 # -Range: 0-200 PbF2 - PbF2 = + 1.0000 Pb++ + 2.0000 F- - log_k -5.2047 - -delta_H -5.83772 kJ/mol # Calculated enthalpy of reaction PbF2 + PbF2 = Pb+2 + 2 F- + log_k -5.2047 + -delta_H -5.83772 kJ/mol # Calculated enthalpy of reaction PbF2 # Enthalpy of formation: -663.937 kJ/mol - -analytic -2.2712e+002 -7.9552e-002 5.2198e+003 9.2173e+001 8.1516e+001 + -analytic -2.2712e+2 -7.9552e-2 5.2198e+3 9.2173e+1 8.1516e+1 # -Range: 0-300 PbFCl - PbFCl = + 1.0000 Cl- + 1.0000 F- + 1.0000 Pb++ - log_k -8.9820 - -delta_H 33.1852 kJ/mol # Calculated enthalpy of reaction PbFCl + PbFCl = Cl- + F- + Pb+2 + log_k -8.982 + -delta_H 33.1852 kJ/mol # Calculated enthalpy of reaction PbFCl # Enthalpy of formation: -534.692 kJ/mol - -analytic 6.1688e+000 -2.0732e-002 -3.4666e+003 1.0697e+000 -5.8869e+001 + -analytic 6.1688e+0 -2.0732e-2 -3.4666e+3 1.0697e+0 -5.8869e+1 # -Range: 0-200 PbHPO4 - PbHPO4 = + 1.0000 HPO4-- + 1.0000 Pb++ - log_k -15.7275 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4 + PbHPO4 = HPO4-2 + Pb+2 + log_k -15.7275 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4 # Enthalpy of formation: 0 kcal/mol PbI2 - PbI2 = + 1.0000 Pb++ + 2.0000 I- - log_k -8.0418 - -delta_H 62.5717 kJ/mol # Calculated enthalpy of reaction PbI2 + PbI2 = Pb+2 + 2 I- + log_k -8.0418 + -delta_H 62.5717 kJ/mol # Calculated enthalpy of reaction PbI2 # Enthalpy of formation: -175.456 kJ/mol - -analytic 1.5277e+001 -2.0582e-002 -5.1256e+003 0.0000e+000 0.0000e+000 + -analytic 1.5277e+1 -2.0582e-2 -5.1256e+3 0e+0 0e+0 # -Range: 0-200 PbSO4(NH3)2 - PbSO4(NH3)2 = + 1.0000 Pb++ + 1.0000 SO4-- + 2.0000 NH3 - log_k -2.0213 - -delta_H 28.284 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)2 + PbSO4(NH3)2 = Pb+2 + SO4-2 + 2 NH3 + log_k -2.0213 + -delta_H 28.284 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)2 # Enthalpy of formation: -1099.64 kJ/mol - -analytic 3.5718e-001 -1.0192e-002 -2.0095e+003 2.9853e+000 -3.4124e+001 + -analytic 3.5718e-1 -1.0192e-2 -2.0095e+3 2.9853e+0 -3.4124e+1 # -Range: 0-200 PbSO4(NH3)4 - PbSO4(NH3)4 = + 1.0000 Pb++ + 1.0000 SO4-- + 4.0000 NH3 - log_k 1.5024 - -delta_H 31.155 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)4 + PbSO4(NH3)4 = Pb+2 + SO4-2 + 4 NH3 + log_k 1.5024 + -delta_H 31.155 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)4 # Enthalpy of formation: -1265.18 kJ/mol - -analytic -4.1080e+001 -7.2307e-003 6.6637e+001 1.7984e+001 1.1460e+000 + -analytic -4.108e+1 -7.2307e-3 6.6637e+1 1.7984e+1 1.146e+0 # -Range: 0-200 PbSeO4 - PbSeO4 = + 1.0000 Pb++ + 1.0000 SeO4-- - log_k -6.9372 - -delta_H 10.8967 kJ/mol # Calculated enthalpy of reaction PbSeO4 + PbSeO4 = Pb+2 + SeO4-2 + log_k -6.9372 + -delta_H 10.8967 kJ/mol # Calculated enthalpy of reaction PbSeO4 # Enthalpy of formation: -609.125 kJ/mol - -analytic 3.1292e+001 -1.4192e-002 -3.0980e+003 -9.5448e+000 -5.2618e+001 + -analytic 3.1292e+1 -1.4192e-2 -3.098e+3 -9.5448e+0 -5.2618e+1 # -Range: 0-200 Pd - Pd +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Pd++ - log_k 12.0688 - -delta_H -103.709 kJ/mol # Calculated enthalpy of reaction Pd + Pd + 2 H+ + 0.5 O2 = H2O + Pd+2 + log_k 12.0688 + -delta_H -103.709 kJ/mol # Calculated enthalpy of reaction Pd # Enthalpy of formation: 0 kcal/mol - -analytic -6.2530e+001 -1.9774e-002 6.7013e+003 2.3441e+001 1.0459e+002 + -analytic -6.253e+1 -1.9774e-2 6.7013e+3 2.3441e+1 1.0459e+2 # -Range: 0-300 PdO - PdO +2.0000 H+ = + 1.0000 H2O + 1.0000 Pd++ - log_k 0.0643 - -delta_H -24.422 kJ/mol # Calculated enthalpy of reaction PdO + PdO + 2 H+ = H2O + Pd+2 + log_k 0.0643 + -delta_H -24.422 kJ/mol # Calculated enthalpy of reaction PdO # Enthalpy of formation: -20.4 kcal/mol - -analytic -8.8921e+001 -1.9031e-002 3.8537e+003 3.3028e+001 6.0159e+001 + -analytic -8.8921e+1 -1.9031e-2 3.8537e+3 3.3028e+1 6.0159e+1 # -Range: 0-300 Penroseite - NiSe2 +1.0000 H2O = + 0.5000 O2 + 1.0000 Ni++ + 2.0000 H+ + 2.0000 Se-- - log_k -98.8004 - -delta_H 0 # Not possible to calculate enthalpy of reaction Penroseite + NiSe2 + H2O = 0.5 O2 + Ni+2 + 2 H+ + 2 Se-2 + log_k -98.8004 + -delta_H 0 # Not possible to calculate enthalpy of reaction Penroseite # Enthalpy of formation: -26 kcal/mol - -analytic -4.7339e+001 -1.2035e-002 -2.3589e+004 1.2624e+001 -3.6808e+002 + -analytic -4.7339e+1 -1.2035e-2 -2.3589e+4 1.2624e+1 -3.6808e+2 # -Range: 0-300 Pentahydrite - MgSO4:5H2O = + 1.0000 Mg++ + 1.0000 SO4-- + 5.0000 H2O - log_k -1.3872 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pentahydrite + MgSO4:5H2O = Mg+2 + SO4-2 + 5 H2O + log_k -1.3872 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pentahydrite # Enthalpy of formation: 0 kcal/mol Periclase - MgO +2.0000 H+ = + 1.0000 H2O + 1.0000 Mg++ - log_k 21.3354 - -delta_H -150.139 kJ/mol # Calculated enthalpy of reaction Periclase + MgO + 2 H+ = H2O + Mg+2 + log_k 21.3354 + -delta_H -150.139 kJ/mol # Calculated enthalpy of reaction Periclase # Enthalpy of formation: -143.8 kcal/mol - -analytic -8.8465e+001 -1.8390e-002 1.0414e+004 3.2469e+001 1.6253e+002 + -analytic -8.8465e+1 -1.839e-2 1.0414e+4 3.2469e+1 1.6253e+2 # -Range: 0-300 Petalite - LiAlSi4O10 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Li+ + 2.0000 H2O + 4.0000 SiO2 - log_k -3.8153 - -delta_H -13.1739 kJ/mol # Calculated enthalpy of reaction Petalite + LiAlSi4O10 + 4 H+ = Al+3 + Li+ + 2 H2O + 4 SiO2 + log_k -3.8153 + -delta_H -13.1739 kJ/mol # Calculated enthalpy of reaction Petalite # Enthalpy of formation: -4886.15 kJ/mol - -analytic -6.6355e+000 2.4316e-002 1.5949e+004 -1.3341e+001 -2.2265e+006 + -analytic -6.6355e+0 2.4316e-2 1.5949e+4 -1.3341e+1 -2.2265e+6 # -Range: 0-300 Phlogopite - KAlMg3Si3O10(OH)2 +10.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 3.0000 Mg++ + 3.0000 SiO2 + 6.0000 H2O - log_k 37.4400 - -delta_H -310.503 kJ/mol # Calculated enthalpy of reaction Phlogopite + KAlMg3Si3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Mg+2 + 3 SiO2 + 6 H2O + log_k 37.44 + -delta_H -310.503 kJ/mol # Calculated enthalpy of reaction Phlogopite # Enthalpy of formation: -1488.07 kcal/mol - -analytic -8.7730e+001 -1.7253e-002 2.3748e+004 2.4465e+001 -8.9045e+005 + -analytic -8.773e+1 -1.7253e-2 2.3748e+4 2.4465e+1 -8.9045e+5 # -Range: 0-300 Phosgenite - Pb2(CO3)Cl2 +1.0000 H+ = + 1.0000 HCO3- + 2.0000 Cl- + 2.0000 Pb++ - log_k -9.6355 - -delta_H 49.0844 kJ/mol # Calculated enthalpy of reaction Phosgenite + Pb2(CO3)Cl2 + H+ = HCO3- + 2 Cl- + 2 Pb+2 + log_k -9.6355 + -delta_H 49.0844 kJ/mol # Calculated enthalpy of reaction Phosgenite # Enthalpy of formation: -1071.34 kJ/mol - -analytic 3.4909e+000 -2.9365e-002 -4.6327e+003 4.5068e+000 -7.8671e+001 + -analytic 3.4909e+0 -2.9365e-2 -4.6327e+3 4.5068e+0 -7.8671e+1 # -Range: 0-200 Picromerite - K2Mg(SO4)2:6H2O = + 1.0000 Mg++ + 2.0000 K+ + 2.0000 SO4-- + 6.0000 H2O - log_k -4.4396 - -delta_H 0 # Not possible to calculate enthalpy of reaction Picromerite + K2Mg(SO4)2:6H2O = Mg+2 + 2 K+ + 2 SO4-2 + 6 H2O + log_k -4.4396 + -delta_H 0 # Not possible to calculate enthalpy of reaction Picromerite # Enthalpy of formation: 0 kcal/mol Pirssonite - Na2Ca(CO3)2:2H2O +2.0000 H+ = + 1.0000 Ca++ + 2.0000 H2O + 2.0000 HCO3- + 2.0000 Na+ - log_k 11.3230 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pirssonite + Na2Ca(CO3)2:2H2O + 2 H+ = Ca+2 + 2 H2O + 2 HCO3- + 2 Na+ + log_k 11.323 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pirssonite # Enthalpy of formation: 0 kcal/mol Plattnerite - PbO2 +4.0000 H+ = + 1.0000 Pb++++ + 2.0000 H2O - log_k -7.9661 - -delta_H 0 # Not possible to calculate enthalpy of reaction Plattnerite + PbO2 + 4 H+ = Pb+4 + 2 H2O + log_k -7.9661 + -delta_H 0 # Not possible to calculate enthalpy of reaction Plattnerite # Enthalpy of formation: -277.363 kJ/mol Plumbogummite - PbAl3(PO4)2(OH)5:H2O +7.0000 H+ = + 1.0000 Pb++ + 2.0000 HPO4-- + 3.0000 Al+++ + 6.0000 H2O - log_k -8.1463 - -delta_H 0 # Not possible to calculate enthalpy of reaction Plumbogummite + PbAl3(PO4)2(OH)5:H2O + 7 H+ = Pb+2 + 2 HPO4-2 + 3 Al+3 + 6 H2O + log_k -8.1463 + -delta_H 0 # Not possible to calculate enthalpy of reaction Plumbogummite # Enthalpy of formation: 0 kcal/mol Pm - Pm +3.0000 H+ +0.7500 O2 = + 1.0000 Pm+++ + 1.5000 H2O - log_k 180.6737 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm + Pm + 3 H+ + 0.75 O2 = Pm+3 + 1.5 H2O + log_k 180.6737 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm # Enthalpy of formation: 0 kcal/mol Pm(OH)3 - Pm(OH)3 +3.0000 H+ = + 1.0000 Pm+++ + 3.0000 H2O - log_k 17.4852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3 + Pm(OH)3 + 3 H+ = Pm+3 + 3 H2O + log_k 17.4852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3 # Enthalpy of formation: 0 kcal/mol Pm(OH)3(am) - Pm(OH)3 +3.0000 H+ = + 1.0000 Pm+++ + 3.0000 H2O - log_k 18.2852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3(am) + Pm(OH)3 + 3 H+ = Pm+3 + 3 H2O + log_k 18.2852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3(am) # Enthalpy of formation: 0 kcal/mol Pm2(CO3)3 - Pm2(CO3)3 +3.0000 H+ = + 2.0000 Pm+++ + 3.0000 HCO3- - log_k -3.5636 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm2(CO3)3 + Pm2(CO3)3 + 3 H+ = 2 Pm+3 + 3 HCO3- + log_k -3.5636 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm2(CO3)3 # Enthalpy of formation: 0 kcal/mol Pm2O3 - Pm2O3 +6.0000 H+ = + 2.0000 Pm+++ + 3.0000 H2O - log_k 48.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm2O3 + Pm2O3 + 6 H+ = 2 Pm+3 + 3 H2O + log_k 48.8 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm2O3 # Enthalpy of formation: 0 kcal/mol PmF3:.5H2O - PmF3:.5H2O = + 0.5000 H2O + 1.0000 Pm+++ + 3.0000 F- - log_k -18.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmF3:.5H2O + PmF3:.5H2O = 0.5 H2O + Pm+3 + 3 F- + log_k -18.1 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmF3:.5H2O # Enthalpy of formation: 0 kcal/mol PmPO4:10H2O - PmPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Pm+++ + 10.0000 H2O - log_k -12.1782 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4:10H2O + PmPO4:10H2O + H+ = HPO4-2 + Pm+3 + 10 H2O + log_k -12.1782 + -delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4:10H2O # Enthalpy of formation: 0 kcal/mol Polydymite - Ni3S4 +2.0000 H+ = + 1.0000 S2-- + 2.0000 HS- + 3.0000 Ni++ - log_k -48.9062 - -delta_H 0 # Not possible to calculate enthalpy of reaction Polydymite + Ni3S4 + 2 H+ = S2-2 + 2 HS- + 3 Ni+2 + log_k -48.9062 + -delta_H 0 # Not possible to calculate enthalpy of reaction Polydymite # Enthalpy of formation: -78.014 kcal/mol - -analytic -1.8030e+001 -4.6945e-002 -1.1557e+004 8.8339e+000 -1.9625e+002 + -analytic -1.803e+1 -4.6945e-2 -1.1557e+4 8.8339e+0 -1.9625e+2 # -Range: 0-200 Polyhalite - K2MgCa2(SO4)4:2H2O = + 1.0000 Mg++ + 2.0000 Ca++ + 2.0000 H2O + 2.0000 K+ + 4.0000 SO4-- - log_k -14.3124 - -delta_H 0 # Not possible to calculate enthalpy of reaction Polyhalite + K2MgCa2(SO4)4:2H2O = Mg+2 + 2 Ca+2 + 2 H2O + 2 K+ + 4 SO4-2 + log_k -14.3124 + -delta_H 0 # Not possible to calculate enthalpy of reaction Polyhalite # Enthalpy of formation: 0 kcal/mol Portlandite - Ca(OH)2 +2.0000 H+ = + 1.0000 Ca++ + 2.0000 H2O - log_k 22.5552 - -delta_H -128.686 kJ/mol # Calculated enthalpy of reaction Portlandite + Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O + log_k 22.5552 + -delta_H -128.686 kJ/mol # Calculated enthalpy of reaction Portlandite # Enthalpy of formation: -986.074 kJ/mol - -analytic -8.3848e+001 -1.8373e-002 9.3154e+003 3.2584e+001 1.4538e+002 + -analytic -8.3848e+1 -1.8373e-2 9.3154e+3 3.2584e+1 1.4538e+2 # -Range: 0-300 Pr - Pr +3.0000 H+ +0.7500 O2 = + 1.0000 Pr+++ + 1.5000 H2O - log_k 183.6893 - -delta_H -1125.92 kJ/mol # Calculated enthalpy of reaction Pr + Pr + 3 H+ + 0.75 O2 = Pr+3 + 1.5 H2O + log_k 183.6893 + -delta_H -1125.92 kJ/mol # Calculated enthalpy of reaction Pr # Enthalpy of formation: 0 kJ/mol - -analytic -4.1136e+002 -7.5853e-002 7.9974e+004 1.4718e+002 -1.3148e+006 + -analytic -4.1136e+2 -7.5853e-2 7.9974e+4 1.4718e+2 -1.3148e+6 # -Range: 0-300 Pr(OH)3 - Pr(OH)3 +3.0000 H+ = + 1.0000 Pr+++ + 3.0000 H2O - log_k 19.5852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3 + Pr(OH)3 + 3 H+ = Pr+3 + 3 H2O + log_k 19.5852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3 # Enthalpy of formation: 0 kcal/mol Pr(OH)3(am) - Pr(OH)3 +3.0000 H+ = + 1.0000 Pr+++ + 3.0000 H2O - log_k 21.0852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3(am) + Pr(OH)3 + 3 H+ = Pr+3 + 3 H2O + log_k 21.0852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3(am) # Enthalpy of formation: 0 kcal/mol Pr2(CO3)3 - Pr2(CO3)3 +3.0000 H+ = + 2.0000 Pr+++ + 3.0000 HCO3- - log_k -3.8136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr2(CO3)3 + Pr2(CO3)3 + 3 H+ = 2 Pr+3 + 3 HCO3- + log_k -3.8136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr2(CO3)3 # Enthalpy of formation: 0 kcal/mol Pr2O3 - Pr2O3 +6.0000 H+ = + 2.0000 Pr+++ + 3.0000 H2O - log_k 61.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr2O3 + Pr2O3 + 6 H+ = 2 Pr+3 + 3 H2O + log_k 61.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr2O3 # Enthalpy of formation: 0 kcal/mol PrF3:.5H2O - PrF3:.5H2O = + 0.5000 H2O + 1.0000 Pr+++ + 3.0000 F- - log_k -18.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction PrF3:.5H2O + PrF3:.5H2O = 0.5 H2O + Pr+3 + 3 F- + log_k -18.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction PrF3:.5H2O # Enthalpy of formation: 0 kcal/mol PrPO4:10H2O - PrPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Pr+++ + 10.0000 H2O - log_k -12.2782 - -delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4:10H2O + PrPO4:10H2O + H+ = HPO4-2 + Pr+3 + 10 H2O + log_k -12.2782 + -delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4:10H2O # Enthalpy of formation: 0 kcal/mol Prehnite - Ca2Al2Si3O10(OH)2 +10.0000 H+ = + 2.0000 Al+++ + 2.0000 Ca++ + 3.0000 SiO2 + 6.0000 H2O - log_k 32.9305 - -delta_H -311.875 kJ/mol # Calculated enthalpy of reaction Prehnite + Ca2Al2Si3O10(OH)2 + 10 H+ = 2 Al+3 + 2 Ca+2 + 3 SiO2 + 6 H2O + log_k 32.9305 + -delta_H -311.875 kJ/mol # Calculated enthalpy of reaction Prehnite # Enthalpy of formation: -1481.65 kcal/mol - -analytic -3.5763e+001 -2.1396e-002 2.0167e+004 6.3554e+000 -7.4967e+005 + -analytic -3.5763e+1 -2.1396e-2 2.0167e+4 6.3554e+0 -7.4967e+5 # -Range: 0-300 Przhevalskite - Pb(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Pb++ + 2.0000 HPO4-- + 2.0000 UO2++ - log_k -20.0403 - -delta_H -71.1058 kJ/mol # Calculated enthalpy of reaction Przhevalskite + Pb(UO2)2(PO4)2 + 2 H+ = Pb+2 + 2 HPO4-2 + 2 UO2+2 + log_k -20.0403 + -delta_H -71.1058 kJ/mol # Calculated enthalpy of reaction Przhevalskite # Enthalpy of formation: -1087.51 kcal/mol - -analytic -2.9817e+001 -4.0756e-002 1.0077e+003 7.4885e+000 1.7122e+001 + -analytic -2.9817e+1 -4.0756e-2 1.0077e+3 7.4885e+0 1.7122e+1 # -Range: 0-200 Pseudowollastonite - CaSiO3 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + 1.0000 SiO2 - log_k 13.9997 - -delta_H -79.4625 kJ/mol # Calculated enthalpy of reaction Pseudowollastonite + CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2 + log_k 13.9997 + -delta_H -79.4625 kJ/mol # Calculated enthalpy of reaction Pseudowollastonite # Enthalpy of formation: -388.9 kcal/mol - -analytic 2.6691e+001 6.3323e-003 5.5723e+003 -1.1822e+001 -3.6038e+005 + -analytic 2.6691e+1 6.3323e-3 5.5723e+3 -1.1822e+1 -3.6038e+5 # -Range: 0-300 Pu - Pu +4.0000 H+ +1.0000 O2 = + 1.0000 Pu++++ + 2.0000 H2O - log_k 170.3761 - -delta_H -1095.44 kJ/mol # Calculated enthalpy of reaction Pu + Pu + 4 H+ + O2 = Pu+4 + 2 H2O + log_k 170.3761 + -delta_H -1095.44 kJ/mol # Calculated enthalpy of reaction Pu # Enthalpy of formation: 0 kJ/mol - -analytic -1.9321e+002 -3.4314e-002 6.6737e+004 6.3552e+001 -6.4737e+005 + -analytic -1.9321e+2 -3.4314e-2 6.6737e+4 6.3552e+1 -6.4737e+5 # -Range: 0-300 Pu(HPO4)2 - Pu(HPO4)2 = + 1.0000 Pu++++ + 2.0000 HPO4-- - log_k -27.7025 - -delta_H -33.4449 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2 + Pu(HPO4)2 = Pu+4 + 2 HPO4-2 + log_k -27.7025 + -delta_H -33.4449 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2 # Enthalpy of formation: -3086.61 kJ/mol - -analytic -3.6565e+002 -1.3961e-001 7.9105e+003 1.4265e+002 1.2354e+002 + -analytic -3.6565e+2 -1.3961e-1 7.9105e+3 1.4265e+2 1.2354e+2 # -Range: 0-300 Pu(OH)3 - Pu(OH)3 +3.0000 H+ = + 1.0000 Pu+++ + 3.0000 H2O - log_k 22.4499 - -delta_H -148.067 kJ/mol # Calculated enthalpy of reaction Pu(OH)3 + Pu(OH)3 + 3 H+ = Pu+3 + 3 H2O + log_k 22.4499 + -delta_H -148.067 kJ/mol # Calculated enthalpy of reaction Pu(OH)3 # Enthalpy of formation: -1301 kJ/mol - -analytic -6.1342e+001 -8.6952e-003 9.7733e+003 2.1664e+001 1.5252e+002 + -analytic -6.1342e+1 -8.6952e-3 9.7733e+3 2.1664e+1 1.5252e+2 # -Range: 0-300 Pu(OH)4 - Pu(OH)4 +4.0000 H+ = + 1.0000 Pu++++ + 4.0000 H2O - log_k 0.7578 - -delta_H -68.6543 kJ/mol # Calculated enthalpy of reaction Pu(OH)4 + Pu(OH)4 + 4 H+ = Pu+4 + 4 H2O + log_k 0.7578 + -delta_H -68.6543 kJ/mol # Calculated enthalpy of reaction Pu(OH)4 # Enthalpy of formation: -1610.59 kJ/mol - -analytic -9.3473e+001 -1.0579e-002 6.5974e+003 3.0415e+001 1.0297e+002 + -analytic -9.3473e+1 -1.0579e-2 6.5974e+3 3.0415e+1 1.0297e+2 # -Range: 0-300 Pu2O3 - Pu2O3 +6.0000 H+ = + 2.0000 Pu+++ + 3.0000 H2O - log_k 48.1332 - -delta_H -360.26 kJ/mol # Calculated enthalpy of reaction Pu2O3 + Pu2O3 + 6 H+ = 2 Pu+3 + 3 H2O + log_k 48.1332 + -delta_H -360.26 kJ/mol # Calculated enthalpy of reaction Pu2O3 # Enthalpy of formation: -1680.36 kJ/mol - -analytic -8.7831e+001 -1.9784e-002 2.0832e+004 2.9096e+001 3.2509e+002 + -analytic -8.7831e+1 -1.9784e-2 2.0832e+4 2.9096e+1 3.2509e+2 # -Range: 0-300 PuF3 - PuF3 = + 1.0000 Pu+++ + 3.0000 F- - log_k -10.1872 - -delta_H -46.2608 kJ/mol # Calculated enthalpy of reaction PuF3 + PuF3 = Pu+3 + 3 F- + log_k -10.1872 + -delta_H -46.2608 kJ/mol # Calculated enthalpy of reaction PuF3 # Enthalpy of formation: -1551.33 kJ/mol - -analytic -3.1104e+002 -1.0854e-001 8.7435e+003 1.2279e+002 1.3653e+002 + -analytic -3.1104e+2 -1.0854e-1 8.7435e+3 1.2279e+2 1.3653e+2 # -Range: 0-300 PuF4 - PuF4 = + 1.0000 Pu++++ + 4.0000 F- - log_k -13.2091 - -delta_H -100.039 kJ/mol # Calculated enthalpy of reaction PuF4 + PuF4 = Pu+4 + 4 F- + log_k -13.2091 + -delta_H -100.039 kJ/mol # Calculated enthalpy of reaction PuF4 # Enthalpy of formation: -1777.24 kJ/mol - -analytic -4.3072e+002 -1.4500e-001 1.4076e+004 1.6709e+002 2.1977e+002 + -analytic -4.3072e+2 -1.45e-1 1.4076e+4 1.6709e+2 2.1977e+2 # -Range: 0-300 PuO2 - PuO2 +4.0000 H+ = + 1.0000 Pu++++ + 2.0000 H2O - log_k -7.3646 - -delta_H -51.8827 kJ/mol # Calculated enthalpy of reaction PuO2 + PuO2 + 4 H+ = Pu+4 + 2 H2O + log_k -7.3646 + -delta_H -51.8827 kJ/mol # Calculated enthalpy of reaction PuO2 # Enthalpy of formation: -1055.69 kJ/mol - -analytic -7.1933e+001 -1.1841e-002 4.4494e+003 2.1491e+001 6.9450e+001 + -analytic -7.1933e+1 -1.1841e-2 4.4494e+3 2.1491e+1 6.945e+1 # -Range: 0-300 PuO2(OH)2 - PuO2(OH)2 +2.0000 H+ = + 1.0000 PuO2++ + 2.0000 H2O - log_k 3.5499 - -delta_H -35.7307 kJ/mol # Calculated enthalpy of reaction PuO2(OH)2 + PuO2(OH)2 + 2 H+ = PuO2+2 + 2 H2O + log_k 3.5499 + -delta_H -35.7307 kJ/mol # Calculated enthalpy of reaction PuO2(OH)2 # Enthalpy of formation: -1357.52 kJ/mol - -analytic -2.6536e+001 -1.6542e-003 2.8262e+003 8.5277e+000 4.4108e+001 + -analytic -2.6536e+1 -1.6542e-3 2.8262e+3 8.5277e+0 4.4108e+1 # -Range: 0-300 PuO2HPO4 - PuO2HPO4 = + 1.0000 HPO4-- + 1.0000 PuO2++ - log_k -12.6074 - -delta_H -10.108 kJ/mol # Calculated enthalpy of reaction PuO2HPO4 + PuO2HPO4 = HPO4-2 + PuO2+2 + log_k -12.6074 + -delta_H -10.108 kJ/mol # Calculated enthalpy of reaction PuO2HPO4 # Enthalpy of formation: -2103.55 kJ/mol - -analytic -1.6296e+002 -6.6166e-002 3.0557e+003 6.4577e+001 4.7729e+001 + -analytic -1.6296e+2 -6.6166e-2 3.0557e+3 6.4577e+1 4.7729e+1 # -Range: 0-300 PuO2OH(am) - PuO2OH +1.0000 H+ = + 1.0000 H2O + 1.0000 PuO2+ - log_k 5.4628 - -delta_H -42.4933 kJ/mol # Calculated enthalpy of reaction PuO2OH(am) + PuO2OH + H+ = H2O + PuO2+ + log_k 5.4628 + -delta_H -42.4933 kJ/mol # Calculated enthalpy of reaction PuO2OH(am) # Enthalpy of formation: -1157.53 kJ/mol - -analytic -3.1316e+000 6.7573e-003 2.6884e+003 -9.8622e-001 4.1951e+001 + -analytic -3.1316e+0 6.7573e-3 2.6884e+3 -9.8622e-1 4.1951e+1 # -Range: 0-300 Pyrite - FeS2 +1.0000 H2O = + 0.2500 H+ + 0.2500 SO4-- + 1.0000 Fe++ + 1.7500 HS- - log_k -24.6534 - -delta_H 109.535 kJ/mol # Calculated enthalpy of reaction Pyrite + FeS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Fe+2 + 1.75 HS- + log_k -24.6534 + -delta_H 109.535 kJ/mol # Calculated enthalpy of reaction Pyrite # Enthalpy of formation: -41 kcal/mol - -analytic -2.4195e+002 -8.7948e-002 -6.2911e+002 9.9248e+001 -9.7454e+000 + -analytic -2.4195e+2 -8.7948e-2 -6.2911e+2 9.9248e+1 -9.7454e+0 # -Range: 0-300 Pyrolusite - MnO2 = + 0.5000 Mn++ + 0.5000 MnO4-- - log_k -17.6439 - -delta_H 83.3804 kJ/mol # Calculated enthalpy of reaction Pyrolusite + MnO2 = 0.5 Mn+2 + 0.5 MnO4-2 + log_k -17.6439 + -delta_H 83.3804 kJ/mol # Calculated enthalpy of reaction Pyrolusite # Enthalpy of formation: -520.031 kJ/mol - -analytic -1.1541e+002 -4.1665e-002 -1.8960e+003 4.7094e+001 -2.9551e+001 + -analytic -1.1541e+2 -4.1665e-2 -1.896e+3 4.7094e+1 -2.9551e+1 # -Range: 0-300 Pyromorphite - Pb5(PO4)3Cl +3.0000 H+ = + 1.0000 Cl- + 3.0000 HPO4-- + 5.0000 Pb++ - log_k -47.8954 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite + Pb5(PO4)3Cl + 3 H+ = Cl- + 3 HPO4-2 + 5 Pb+2 + log_k -47.8954 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite # Enthalpy of formation: 0 kcal/mol Pyromorphite-OH - Pb5(OH)(PO4)3 +4.0000 H+ = + 1.0000 H2O + 3.0000 HPO4-- + 5.0000 Pb++ - log_k -26.2653 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite-OH + Pb5(OH)(PO4)3 + 4 H+ = H2O + 3 HPO4-2 + 5 Pb+2 + log_k -26.2653 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite-OH # Enthalpy of formation: 0 kcal/mol Pyrophyllite - Al2Si4O10(OH)2 +6.0000 H+ = + 2.0000 Al+++ + 4.0000 H2O + 4.0000 SiO2 - log_k 0.4397 - -delta_H -102.161 kJ/mol # Calculated enthalpy of reaction Pyrophyllite + Al2Si4O10(OH)2 + 6 H+ = 2 Al+3 + 4 H2O + 4 SiO2 + log_k 0.4397 + -delta_H -102.161 kJ/mol # Calculated enthalpy of reaction Pyrophyllite # Enthalpy of formation: -1345.31 kcal/mol - -analytic 1.1066e+001 1.2707e-002 1.6417e+004 -1.9596e+001 -1.8791e+006 + -analytic 1.1066e+1 1.2707e-2 1.6417e+4 -1.9596e+1 -1.8791e+6 # -Range: 0-300 Pyrrhotite - FeS +1.0000 H+ = + 1.0000 Fe++ + 1.0000 HS- - log_k -3.7193 - -delta_H -7.9496 kJ/mol # Calculated enthalpy of reaction Pyrrhotite + FeS + H+ = Fe+2 + HS- + log_k -3.7193 + -delta_H -7.9496 kJ/mol # Calculated enthalpy of reaction Pyrrhotite # Enthalpy of formation: -24 kcal/mol - -analytic -1.5785e+002 -5.2258e-002 3.9711e+003 6.3195e+001 6.2012e+001 + -analytic -1.5785e+2 -5.2258e-2 3.9711e+3 6.3195e+1 6.2012e+1 # -Range: 0-300 Quartz - SiO2 = + 1.0000 SiO2 - log_k -3.9993 - -delta_H 32.949 kJ/mol # Calculated enthalpy of reaction Quartz + SiO2 = SiO2 + log_k -3.9993 + -delta_H 32.949 kJ/mol # Calculated enthalpy of reaction Quartz # Enthalpy of formation: -217.65 kcal/mol - -analytic 7.7698e-002 1.0612e-002 3.4651e+003 -4.3551e+000 -7.2138e+005 + -analytic 7.7698e-2 1.0612e-2 3.4651e+3 -4.3551e+0 -7.2138e+5 # -Range: 0-300 Ra - Ra +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Ra++ - log_k 141.3711 - -delta_H -807.374 kJ/mol # Calculated enthalpy of reaction Ra + Ra + 2 H+ + 0.5 O2 = H2O + Ra+2 + log_k 141.3711 + -delta_H -807.374 kJ/mol # Calculated enthalpy of reaction Ra # Enthalpy of formation: 0 kJ/mol - -analytic 4.9867e+001 5.9412e-003 4.0293e+004 -1.8356e+001 6.8421e+002 + -analytic 4.9867e+1 5.9412e-3 4.0293e+4 -1.8356e+1 6.8421e+2 # -Range: 0-200 Ra(NO3)2 - Ra(NO3)2 = + 1.0000 Ra++ + 2.0000 NO3- - log_k -2.2419 - -delta_H 50.4817 kJ/mol # Calculated enthalpy of reaction Ra(NO3)2 + Ra(NO3)2 = Ra+2 + 2 NO3- + log_k -2.2419 + -delta_H 50.4817 kJ/mol # Calculated enthalpy of reaction Ra(NO3)2 # Enthalpy of formation: -991.706 kJ/mol - -analytic 2.2001e+001 -9.5263e-003 -3.9389e+003 -3.3143e+000 -6.6896e+001 + -analytic 2.2001e+1 -9.5263e-3 -3.9389e+3 -3.3143e+0 -6.6896e+1 # -Range: 0-200 RaCl2:2H2O - RaCl2:2H2O = + 1.0000 Ra++ + 2.0000 Cl- + 2.0000 H2O - log_k -0.7647 - -delta_H 32.6266 kJ/mol # Calculated enthalpy of reaction RaCl2:2H2O + RaCl2:2H2O = Ra+2 + 2 Cl- + 2 H2O + log_k -0.7647 + -delta_H 32.6266 kJ/mol # Calculated enthalpy of reaction RaCl2:2H2O # Enthalpy of formation: -1466.07 kJ/mol - -analytic -2.5033e+001 -1.8918e-002 -1.5713e+003 1.4213e+001 -2.6673e+001 + -analytic -2.5033e+1 -1.8918e-2 -1.5713e+3 1.4213e+1 -2.6673e+1 # -Range: 0-200 RaSO4 - RaSO4 = + 1.0000 Ra++ + 1.0000 SO4-- - log_k -10.4499 - -delta_H 40.309 kJ/mol # Calculated enthalpy of reaction RaSO4 + RaSO4 = Ra+2 + SO4-2 + log_k -10.4499 + -delta_H 40.309 kJ/mol # Calculated enthalpy of reaction RaSO4 # Enthalpy of formation: -1477.51 kJ/mol - -analytic 4.8025e+001 -1.1376e-002 -5.1347e+003 -1.5306e+001 -8.7211e+001 + -analytic 4.8025e+1 -1.1376e-2 -5.1347e+3 -1.5306e+1 -8.7211e+1 # -Range: 0-200 Rankinite - Ca3Si2O7 +6.0000 H+ = + 2.0000 SiO2 + 3.0000 Ca++ + 3.0000 H2O - log_k 51.9078 - -delta_H -302.089 kJ/mol # Calculated enthalpy of reaction Rankinite + Ca3Si2O7 + 6 H+ = 2 SiO2 + 3 Ca+2 + 3 H2O + log_k 51.9078 + -delta_H -302.089 kJ/mol # Calculated enthalpy of reaction Rankinite # Enthalpy of formation: -941.7 kcal/mol - -analytic -9.6393e+001 -1.6592e-002 2.4832e+004 3.2541e+001 -9.4630e+005 + -analytic -9.6393e+1 -1.6592e-2 2.4832e+4 3.2541e+1 -9.463e+5 # -Range: 0-300 Rb - Rb +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Rb+ - log_k 71.1987 - -delta_H -391.009 kJ/mol # Calculated enthalpy of reaction Rb + Rb + H+ + 0.25 O2 = 0.5 H2O + Rb+ + log_k 71.1987 + -delta_H -391.009 kJ/mol # Calculated enthalpy of reaction Rb # Enthalpy of formation: 0 kJ/mol - -analytic -2.1179e+001 -8.7978e-003 2.0934e+004 1.0011e+001 3.2667e+002 + -analytic -2.1179e+1 -8.7978e-3 2.0934e+4 1.0011e+1 3.2667e+2 # -Range: 0-300 Rb2UO4 - Rb2UO4 +4.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 Rb+ - log_k 34.0089 - -delta_H -170.224 kJ/mol # Calculated enthalpy of reaction Rb2UO4 + Rb2UO4 + 4 H+ = UO2+2 + 2 H2O + 2 Rb+ + log_k 34.0089 + -delta_H -170.224 kJ/mol # Calculated enthalpy of reaction Rb2UO4 # Enthalpy of formation: -1922.7 kJ/mol - -analytic -3.8205e+001 3.1862e-003 1.0973e+004 1.3925e+001 1.8636e+002 + -analytic -3.8205e+1 3.1862e-3 1.0973e+4 1.3925e+1 1.8636e+2 # -Range: 0-200 Re - Re +1.7500 O2 +0.5000 H2O = + 1.0000 H+ + 1.0000 ReO4- - log_k 105.9749 - -delta_H -623.276 kJ/mol # Calculated enthalpy of reaction Re + Re + 1.75 O2 + 0.5 H2O = H+ + ReO4- + log_k 105.9749 + -delta_H -623.276 kJ/mol # Calculated enthalpy of reaction Re # Enthalpy of formation: 0 kJ/mol - -analytic 1.4535e+001 -2.9877e-002 2.9910e+004 0.0000e+000 0.0000e+000 + -analytic 1.4535e+1 -2.9877e-2 2.991e+4 0e+0 0e+0 # -Range: 0-300 Realgar - AsS +2.0000 H2O = + 0.5000 S2O4-- + 1.0000 AsH3 + 1.0000 H+ - log_k -60.2768 - -delta_H 0 # Not possible to calculate enthalpy of reaction Realgar + AsS + 2 H2O = 0.5 S2O4-2 + AsH3 + H+ + log_k -60.2768 + -delta_H 0 # Not possible to calculate enthalpy of reaction Realgar # Enthalpy of formation: -71.406 kJ/mol Rhodochrosite - MnCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Mn++ - log_k -0.1928 - -delta_H -21.3426 kJ/mol # Calculated enthalpy of reaction Rhodochrosite + MnCO3 + H+ = HCO3- + Mn+2 + log_k -0.1928 + -delta_H -21.3426 kJ/mol # Calculated enthalpy of reaction Rhodochrosite # Enthalpy of formation: -212.521 kcal/mol - -analytic -1.6195e+002 -4.9344e-002 5.0937e+003 6.4402e+001 7.9531e+001 + -analytic -1.6195e+2 -4.9344e-2 5.0937e+3 6.4402e+1 7.9531e+1 # -Range: 0-300 Rhodonite - MnSiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 Mn++ + 1.0000 SiO2 - log_k 9.7301 - -delta_H -64.7121 kJ/mol # Calculated enthalpy of reaction Rhodonite + MnSiO3 + 2 H+ = H2O + Mn+2 + SiO2 + log_k 9.7301 + -delta_H -64.7121 kJ/mol # Calculated enthalpy of reaction Rhodonite # Enthalpy of formation: -1319.42 kJ/mol - -analytic 2.0585e+001 4.9941e-003 4.5816e+003 -9.8212e+000 -3.0658e+005 + -analytic 2.0585e+1 4.9941e-3 4.5816e+3 -9.8212e+0 -3.0658e+5 # -Range: 0-300 Ripidolite-14A - Mg3Fe2Al2Si3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 2.0000 Fe++ + 3.0000 Mg++ + 3.0000 SiO2 + 12.0000 H2O - log_k 60.9638 - -delta_H -572.472 kJ/mol # Calculated enthalpy of reaction Ripidolite-14A + Mg3Fe2Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 2 Fe+2 + 3 Mg+2 + 3 SiO2 + 12 H2O + log_k 60.9638 + -delta_H -572.472 kJ/mol # Calculated enthalpy of reaction Ripidolite-14A # Enthalpy of formation: -1947.87 kcal/mol - -analytic -1.8376e+002 -6.1934e-002 3.2458e+004 6.2290e+001 5.0653e+002 + -analytic -1.8376e+2 -6.1934e-2 3.2458e+4 6.229e+1 5.0653e+2 # -Range: 0-300 Ripidolite-7A - Mg3Fe2Al2Si3O10(OH)8 +16.0000 H+ = + 2.0000 Al+++ + 2.0000 Fe++ + 3.0000 Mg++ + 3.0000 SiO2 + 12.0000 H2O - log_k 64.3371 - -delta_H -586.325 kJ/mol # Calculated enthalpy of reaction Ripidolite-7A + Mg3Fe2Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 2 Fe+2 + 3 Mg+2 + 3 SiO2 + 12 H2O + log_k 64.3371 + -delta_H -586.325 kJ/mol # Calculated enthalpy of reaction Ripidolite-7A # Enthalpy of formation: -1944.56 kcal/mol - -analytic -1.9557e+002 -6.3779e-002 3.3634e+004 6.7057e+001 5.2489e+002 + -analytic -1.9557e+2 -6.3779e-2 3.3634e+4 6.7057e+1 5.2489e+2 # -Range: 0-300 Romarchite - SnO +2.0000 H+ = + 1.0000 H2O + 1.0000 Sn++ - log_k 1.3625 - -delta_H -8.69017 kJ/mol # Calculated enthalpy of reaction Romarchite + SnO + 2 H+ = H2O + Sn+2 + log_k 1.3625 + -delta_H -8.69017 kJ/mol # Calculated enthalpy of reaction Romarchite # Enthalpy of formation: -68.34 kcal/mol - -analytic -6.3187e+001 -1.5821e-002 2.2786e+003 2.4900e+001 3.5574e+001 + -analytic -6.3187e+1 -1.5821e-2 2.2786e+3 2.49e+1 3.5574e+1 # -Range: 0-300 Ru - Ru +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Ru++ - log_k 16.6701 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru + Ru + 2 H+ + 0.5 O2 = H2O + Ru+2 + log_k 16.6701 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru # Enthalpy of formation: 0 kJ/mol Ru(OH)3:H2O(am) - Ru(OH)3:H2O +3.0000 H+ = + 1.0000 Ru+++ + 4.0000 H2O - log_k 1.6338 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)3:H2O(am) + Ru(OH)3:H2O + 3 H+ = Ru+3 + 4 H2O + log_k 1.6338 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)3:H2O(am) # Enthalpy of formation: 0 kcal/mol RuBr3 - RuBr3 = + 1.0000 Ru+++ + 3.0000 Br- - log_k 3.1479 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuBr3 + RuBr3 = Ru+3 + 3 Br- + log_k 3.1479 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuBr3 # Enthalpy of formation: -147.76 kJ/mol RuCl3 - RuCl3 = + 1.0000 Ru+++ + 3.0000 Cl- - log_k 10.8215 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3 + RuCl3 = Ru+3 + 3 Cl- + log_k 10.8215 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3 # Enthalpy of formation: -221.291 kJ/mol RuI3 - RuI3 = + 1.0000 Ru+++ + 3.0000 I- - log_k -12.4614 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuI3 + RuI3 = Ru+3 + 3 I- + log_k -12.4614 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuI3 # Enthalpy of formation: -58.425 kJ/mol RuO2 - RuO2 +2.0000 H+ = + 1.0000 Ru(OH)2++ - log_k -5.4835 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuO2 + RuO2 + 2 H+ = Ru(OH)2+2 + log_k -5.4835 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuO2 # Enthalpy of formation: -307.233 kJ/mol RuO2:2H2O(am) - RuO2:2H2O +2.0000 H+ = + 1.0000 Ru(OH)2++ + 2.0000 H2O - log_k 0.9045 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuO2:2H2O(am) + RuO2:2H2O + 2 H+ = Ru(OH)2+2 + 2 H2O + log_k 0.9045 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuO2:2H2O(am) # Enthalpy of formation: 0 kcal/mol RuO4 - RuO4 = + 1.0000 RuO4 - log_k -0.9636 - -delta_H 6.305 kJ/mol # Calculated enthalpy of reaction RuO4 + RuO4 = RuO4 + log_k -0.9636 + -delta_H 6.305 kJ/mol # Calculated enthalpy of reaction RuO4 # Enthalpy of formation: -244.447 kJ/mol RuSe2 - RuSe2 +2.0000 H2O = + 1.0000 Ru(OH)2++ + 2.0000 H+ + 2.0000 Se-- - log_k -113.7236 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuSe2 + RuSe2 + 2 H2O = Ru(OH)2+2 + 2 H+ + 2 Se-2 + log_k -113.7236 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuSe2 # Enthalpy of formation: -146.274 kJ/mol Rutherfordine - UO2CO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 UO2++ - log_k -4.1064 - -delta_H -19.4032 kJ/mol # Calculated enthalpy of reaction Rutherfordine + UO2CO3 + H+ = HCO3- + UO2+2 + log_k -4.1064 + -delta_H -19.4032 kJ/mol # Calculated enthalpy of reaction Rutherfordine # Enthalpy of formation: -1689.53 kJ/mol - -analytic -8.8224e+001 -3.1434e-002 2.6675e+003 3.4161e+001 4.1650e+001 + -analytic -8.8224e+1 -3.1434e-2 2.6675e+3 3.4161e+1 4.165e+1 # -Range: 0-300 Rutile - TiO2 +2.0000 H2O = + 1.0000 Ti(OH)4 - log_k -9.6452 - -delta_H 0 # Not possible to calculate enthalpy of reaction Rutile + TiO2 + 2 H2O = Ti(OH)4 + log_k -9.6452 + -delta_H 0 # Not possible to calculate enthalpy of reaction Rutile # Enthalpy of formation: -226.107 kcal/mol S - S +1.0000 H2O = + 0.5000 O2 + 1.0000 H+ + 1.0000 HS- - log_k -45.0980 - -delta_H 263.663 kJ/mol # Calculated enthalpy of reaction S + S + H2O = 0.5 O2 + H+ + HS- + log_k -45.098 + -delta_H 263.663 kJ/mol # Calculated enthalpy of reaction S # Enthalpy of formation: 0 kJ/mol - -analytic -8.8928e+001 -2.8454e-002 -1.1516e+004 3.6747e+001 -1.7966e+002 + -analytic -8.8928e+1 -2.8454e-2 -1.1516e+4 3.6747e+1 -1.7966e+2 # -Range: 0-300 Safflorite - CoAs2 +2.0000 H2O +1.0000 H+ +0.5000 O2 = + 1.0000 AsH3 + 1.0000 Co++ + 1.0000 H2AsO3- - log_k -3.6419 - -delta_H -52.7226 kJ/mol # Calculated enthalpy of reaction Safflorite + CoAs2 + 2 H2O + H+ + 0.5 O2 = AsH3 + Co+2 + H2AsO3- + log_k -3.6419 + -delta_H -52.7226 kJ/mol # Calculated enthalpy of reaction Safflorite # Enthalpy of formation: -23.087 kcal/mol Saleeite - Mg(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Mg++ + 2.0000 HPO4-- + 2.0000 UO2++ - log_k -19.4575 - -delta_H -110.816 kJ/mol # Calculated enthalpy of reaction Saleeite + Mg(UO2)2(PO4)2 + 2 H+ = Mg+2 + 2 HPO4-2 + 2 UO2+2 + log_k -19.4575 + -delta_H -110.816 kJ/mol # Calculated enthalpy of reaction Saleeite # Enthalpy of formation: -1189.61 kcal/mol - -analytic -6.0028e+001 -4.4391e-002 3.9168e+003 1.6428e+001 6.6533e+001 + -analytic -6.0028e+1 -4.4391e-2 3.9168e+3 1.6428e+1 6.6533e+1 # -Range: 0-200 Sanbornite - BaSi2O5 +2.0000 H+ = + 1.0000 Ba++ + 1.0000 H2O + 2.0000 SiO2 - log_k 9.4753 - -delta_H -31.0845 kJ/mol # Calculated enthalpy of reaction Sanbornite + BaSi2O5 + 2 H+ = Ba+2 + H2O + 2 SiO2 + log_k 9.4753 + -delta_H -31.0845 kJ/mol # Calculated enthalpy of reaction Sanbornite # Enthalpy of formation: -2547.8 kJ/mol - -analytic -2.5381e+001 1.2999e-002 1.2330e+004 2.1053e+000 -1.3913e+006 + -analytic -2.5381e+1 1.2999e-2 1.233e+4 2.1053e+0 -1.3913e+6 # -Range: 0-300 Sanidine_high - KAlSi3O8 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 K+ + 2.0000 H2O + 3.0000 SiO2 - log_k 0.9239 - -delta_H -35.0284 kJ/mol # Calculated enthalpy of reaction Sanidine_high + KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 + log_k 0.9239 + -delta_H -35.0284 kJ/mol # Calculated enthalpy of reaction Sanidine_high # Enthalpy of formation: -946.538 kcal/mol - -analytic -3.4889e+000 1.4495e-002 1.2856e+004 -9.8978e+000 -1.6572e+006 + -analytic -3.4889e+0 1.4495e-2 1.2856e+4 -9.8978e+0 -1.6572e+6 # -Range: 0-300 Saponite-Ca - Ca.165Mg3Al.33Si3.67O10(OH)2 +7.3200 H+ = + 0.1650 Ca++ + 0.3300 Al+++ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O - log_k 26.2900 - -delta_H -207.971 kJ/mol # Calculated enthalpy of reaction Saponite-Ca + Ca.165Mg3Al.33Si3.67O10(OH)2 + 7.32 H+ = 0.165 Ca+2 + 0.33 Al+3 + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O + log_k 26.29 + -delta_H -207.971 kJ/mol # Calculated enthalpy of reaction Saponite-Ca # Enthalpy of formation: -1436.51 kcal/mol - -analytic -4.6904e+001 6.2555e-003 2.2572e+004 5.3198e+000 -1.5725e+006 + -analytic -4.6904e+1 6.2555e-3 2.2572e+4 5.3198e+0 -1.5725e+6 # -Range: 0-300 Saponite-Cs - Cs.33Si3.67Al.33Mg3O10(OH)2 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 Cs+ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O - log_k 25.8528 - -delta_H -195.407 kJ/mol # Calculated enthalpy of reaction Saponite-Cs + Cs.33Si3.67Al.33Mg3O10(OH)2 + 7.32 H+ = 0.33 Al+3 + 0.33 Cs+ + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O + log_k 25.8528 + -delta_H -195.407 kJ/mol # Calculated enthalpy of reaction Saponite-Cs # Enthalpy of formation: -1438.44 kcal/mol - -analytic -7.7732e+001 -3.6418e-005 2.3346e+004 1.7578e+001 -1.6319e+006 + -analytic -7.7732e+1 -3.6418e-5 2.3346e+4 1.7578e+1 -1.6319e+6 # -Range: 0-300 Saponite-H - H.33Mg3Al.33Si3.67O10(OH)2 +6.9900 H+ = + 0.3300 Al+++ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O - log_k 25.3321 - -delta_H -200.235 kJ/mol # Calculated enthalpy of reaction Saponite-H + H.33Mg3Al.33Si3.67O10(OH)2 + 6.99 H+ = 0.33 Al+3 + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O + log_k 25.3321 + -delta_H -200.235 kJ/mol # Calculated enthalpy of reaction Saponite-H # Enthalpy of formation: -1416.94 kcal/mol - -analytic -3.9828e+001 8.9566e-003 2.2165e+004 2.3941e+000 -1.5933e+006 + -analytic -3.9828e+1 8.9566e-3 2.2165e+4 2.3941e+0 -1.5933e+6 # -Range: 0-300 Saponite-K - K.33Mg3Al.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 K+ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O - log_k 26.0075 - -delta_H -196.402 kJ/mol # Calculated enthalpy of reaction Saponite-K + K.33Mg3Al.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 Al+3 + 0.33 K+ + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O + log_k 26.0075 + -delta_H -196.402 kJ/mol # Calculated enthalpy of reaction Saponite-K # Enthalpy of formation: -1437.74 kcal/mol - -analytic 3.2113e+001 1.8392e-002 1.7918e+004 -2.2874e+001 -1.3542e+006 + -analytic 3.2113e+1 1.8392e-2 1.7918e+4 -2.2874e+1 -1.3542e+6 # -Range: 0-300 Saponite-Mg - Mg3.165Al.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 Al+++ + 3.1650 Mg++ + 3.6700 SiO2 + 4.6600 H2O - log_k 26.2523 - -delta_H -210.822 kJ/mol # Calculated enthalpy of reaction Saponite-Mg + Mg3.165Al.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 Al+3 + 3.165 Mg+2 + 3.67 SiO2 + 4.66 H2O + log_k 26.2523 + -delta_H -210.822 kJ/mol # Calculated enthalpy of reaction Saponite-Mg # Enthalpy of formation: -1432.79 kcal/mol - -analytic 9.8888e+000 1.4320e-002 1.9418e+004 -1.5259e+001 -1.3716e+006 + -analytic 9.8888e+0 1.432e-2 1.9418e+4 -1.5259e+1 -1.3716e+6 # -Range: 0-300 Saponite-Na - Na.33Mg3Al.33Si3.67O10(OH)2 +7.3200 H+ = + 0.3300 Al+++ + 0.3300 Na+ + 3.0000 Mg++ + 3.6700 SiO2 + 4.6600 H2O - log_k 26.3459 - -delta_H -201.401 kJ/mol # Calculated enthalpy of reaction Saponite-Na + Na.33Mg3Al.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 Al+3 + 0.33 Na+ + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O + log_k 26.3459 + -delta_H -201.401 kJ/mol # Calculated enthalpy of reaction Saponite-Na # Enthalpy of formation: -1435.61 kcal/mol - -analytic -6.7611e+001 4.7327e-003 2.3586e+004 1.2868e+001 -1.6493e+006 + -analytic -6.7611e+1 4.7327e-3 2.3586e+4 1.2868e+1 -1.6493e+6 # -Range: 0-300 Sb - Sb +1.5000 H2O +0.7500 O2 = + 1.0000 Sb(OH)3 - log_k 52.7918 - -delta_H -335.931 kJ/mol # Calculated enthalpy of reaction Sb + Sb + 1.5 H2O + 0.75 O2 = Sb(OH)3 + log_k 52.7918 + -delta_H -335.931 kJ/mol # Calculated enthalpy of reaction Sb # Enthalpy of formation: 0 kJ/mol Sb(OH)3 - Sb(OH)3 = + 1.0000 Sb(OH)3 - log_k -7.0953 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)3 + Sb(OH)3 = Sb(OH)3 + log_k -7.0953 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)3 # Enthalpy of formation: 0 kcal/mol Sb2O3 - Sb2O3 +3.0000 H2O = + 2.0000 Sb(OH)3 - log_k -8.9600 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sb2O3 + Sb2O3 + 3 H2O = 2 Sb(OH)3 + log_k -8.96 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb2O3 # Enthalpy of formation: 0 kcal/mol - -analytic 2.3982e+000 -7.6326e-005 -3.3787e+003 0.0000e+000 0.0000e+000 + -analytic 2.3982e+0 -7.6326e-5 -3.3787e+3 0e+0 0e+0 # -Range: 0-300 Sb2O4 - Sb2O4 +3.0000 H2O = + 0.5000 O2 + 2.0000 Sb(OH)3 - log_k -39.6139 - -delta_H 211.121 kJ/mol # Calculated enthalpy of reaction Sb2O4 + Sb2O4 + 3 H2O = 0.5 O2 + 2 Sb(OH)3 + log_k -39.6139 + -delta_H 211.121 kJ/mol # Calculated enthalpy of reaction Sb2O4 # Enthalpy of formation: -907.251 kJ/mol Sb2O5 - Sb2O5 +3.0000 H2O = + 1.0000 O2 + 2.0000 Sb(OH)3 - log_k -46.9320 - -delta_H 269.763 kJ/mol # Calculated enthalpy of reaction Sb2O5 + Sb2O5 + 3 H2O = O2 + 2 Sb(OH)3 + log_k -46.932 + -delta_H 269.763 kJ/mol # Calculated enthalpy of reaction Sb2O5 # Enthalpy of formation: -971.96 kJ/mol Sb4O6(cubic) - Sb4O6 +6.0000 H2O = + 4.0000 Sb(OH)3 - log_k -19.6896 - -delta_H 59.898 kJ/mol # Calculated enthalpy of reaction Sb4O6(cubic) + Sb4O6 + 6 H2O = 4 Sb(OH)3 + log_k -19.6896 + -delta_H 59.898 kJ/mol # Calculated enthalpy of reaction Sb4O6(cubic) # Enthalpy of formation: -1440.02 kJ/mol Sb4O6(orthorhombic) - Sb4O6 +6.0000 H2O = + 4.0000 Sb(OH)3 - log_k -17.0442 - -delta_H 37.314 kJ/mol # Calculated enthalpy of reaction Sb4O6(orthorhombic) + Sb4O6 + 6 H2O = 4 Sb(OH)3 + log_k -17.0442 + -delta_H 37.314 kJ/mol # Calculated enthalpy of reaction Sb4O6(orthorhombic) # Enthalpy of formation: -1417.44 kJ/mol SbBr3 - SbBr3 +3.0000 H2O = + 1.0000 Sb(OH)3 + 3.0000 Br- + 3.0000 H+ - log_k 1.0554 - -delta_H -21.5871 kJ/mol # Calculated enthalpy of reaction SbBr3 + SbBr3 + 3 H2O = Sb(OH)3 + 3 Br- + 3 H+ + log_k 1.0554 + -delta_H -21.5871 kJ/mol # Calculated enthalpy of reaction SbBr3 # Enthalpy of formation: -259.197 kJ/mol SbCl3 - SbCl3 +3.0000 H2O = + 1.0000 Sb(OH)3 + 3.0000 Cl- + 3.0000 H+ - log_k 0.5878 - -delta_H -35.393 kJ/mol # Calculated enthalpy of reaction SbCl3 + SbCl3 + 3 H2O = Sb(OH)3 + 3 Cl- + 3 H+ + log_k 0.5878 + -delta_H -35.393 kJ/mol # Calculated enthalpy of reaction SbCl3 # Enthalpy of formation: -382.12 kJ/mol Sc - Sc +3.0000 H+ +0.7500 O2 = + 1.0000 Sc+++ + 1.5000 H2O - log_k 167.2700 - -delta_H -1033.87 kJ/mol # Calculated enthalpy of reaction Sc + Sc + 3 H+ + 0.75 O2 = Sc+3 + 1.5 H2O + log_k 167.27 + -delta_H -1033.87 kJ/mol # Calculated enthalpy of reaction Sc # Enthalpy of formation: 0 kJ/mol - -analytic -6.6922e+001 -2.9150e-002 5.4559e+004 2.4189e+001 8.5137e+002 + -analytic -6.6922e+1 -2.915e-2 5.4559e+4 2.4189e+1 8.5137e+2 # -Range: 0-300 Scacchite - MnCl2 = + 1.0000 Mn++ + 2.0000 Cl- - log_k 8.7785 - -delta_H -73.4546 kJ/mol # Calculated enthalpy of reaction Scacchite + MnCl2 = Mn+2 + 2 Cl- + log_k 8.7785 + -delta_H -73.4546 kJ/mol # Calculated enthalpy of reaction Scacchite # Enthalpy of formation: -481.302 kJ/mol - -analytic -2.3476e+002 -8.2437e-002 9.0088e+003 9.6128e+001 1.4064e+002 + -analytic -2.3476e+2 -8.2437e-2 9.0088e+3 9.6128e+1 1.4064e+2 # -Range: 0-300 Schoepite - UO3:2H2O +2.0000 H+ = + 1.0000 UO2++ + 3.0000 H2O - log_k 4.8333 - -delta_H -50.415 kJ/mol # Calculated enthalpy of reaction Schoepite + UO3:2H2O + 2 H+ = UO2+2 + 3 H2O + log_k 4.8333 + -delta_H -50.415 kJ/mol # Calculated enthalpy of reaction Schoepite # Enthalpy of formation: -1826.1 kJ/mol - -analytic 1.3645e+001 1.0884e-002 2.5412e+003 -8.3167e+000 3.9649e+001 + -analytic 1.3645e+1 1.0884e-2 2.5412e+3 -8.3167e+0 3.9649e+1 # -Range: 0-300 Schoepite-dehy(.393) - UO3:.393H2O +2.0000 H+ = + 1.0000 UO2++ + 1.3930 H2O - log_k 6.7243 - -delta_H -69.2728 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.393) + UO3:.393H2O + 2 H+ = UO2+2 + 1.393 H2O + log_k 6.7243 + -delta_H -69.2728 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.393) # Enthalpy of formation: -1347.9 kJ/mol - -analytic -5.6487e+001 -3.0358e-003 5.7044e+003 1.8179e+001 9.6887e+001 + -analytic -5.6487e+1 -3.0358e-3 5.7044e+3 1.8179e+1 9.6887e+1 # -Range: 0-200 Schoepite-dehy(.648) - UO3:.648H2O +2.0000 H+ = + 1.0000 UO2++ + 1.6480 H2O - log_k 6.2063 - -delta_H -65.4616 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.648) + UO3:.648H2O + 2 H+ = UO2+2 + 1.648 H2O + log_k 6.2063 + -delta_H -65.4616 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.648) # Enthalpy of formation: -1424.6 kJ/mol - -analytic -6.3010e+001 -3.0276e-003 5.8033e+003 2.0471e+001 9.8569e+001 + -analytic -6.301e+1 -3.0276e-3 5.8033e+3 2.0471e+1 9.8569e+1 # -Range: 0-200 Schoepite-dehy(.85) - UO3:.85H2O +2.0000 H+ = + 1.0000 UO2++ + 1.8500 H2O - log_k 5.0970 - -delta_H -56.4009 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.85) + UO3:.85H2O + 2 H+ = UO2+2 + 1.85 H2O + log_k 5.097 + -delta_H -56.4009 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.85) # Enthalpy of formation: -1491.4 kJ/mol - -analytic -6.7912e+001 -3.0420e-003 5.5690e+003 2.2323e+001 9.4593e+001 + -analytic -6.7912e+1 -3.042e-3 5.569e+3 2.2323e+1 9.4593e+1 # -Range: 0-200 Schoepite-dehy(.9) - UO3:.9H2O +2.0000 H+ = + 1.0000 UO2++ + 1.9000 H2O - log_k 5.0167 - -delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.9) + UO3:.9H2O + 2 H+ = UO2+2 + 1.9 H2O + log_k 5.0167 + -delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.9) # Enthalpy of formation: -1506.3 kJ/mol - -analytic -1.5998e+001 -2.0144e-003 3.2910e+003 4.2751e+000 5.1358e+001 + -analytic -1.5998e+1 -2.0144e-3 3.291e+3 4.2751e+0 5.1358e+1 # -Range: 0-300 Schoepite-dehy(1.0) - UO3:H2O +2.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O - log_k 5.1031 - -delta_H -57.4767 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(1.0) + UO3:H2O + 2 H+ = UO2+2 + 2 H2O + log_k 5.1031 + -delta_H -57.4767 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(1.0) # Enthalpy of formation: -1533.2 kJ/mol - -analytic -7.2080e+001 -3.0503e-003 5.8024e+003 2.3695e+001 9.8557e+001 + -analytic -7.208e+1 -3.0503e-3 5.8024e+3 2.3695e+1 9.8557e+1 # -Range: 0-200 Scolecite - CaAl2Si3O10:3H2O +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 3.0000 SiO2 + 7.0000 H2O - log_k 15.8767 - -delta_H -204.93 kJ/mol # Calculated enthalpy of reaction Scolecite + CaAl2Si3O10:3H2O + 8 H+ = Ca+2 + 2 Al+3 + 3 SiO2 + 7 H2O + log_k 15.8767 + -delta_H -204.93 kJ/mol # Calculated enthalpy of reaction Scolecite # Enthalpy of formation: -6048.92 kJ/mol - -analytic 5.0656e+001 -3.1485e-003 1.0574e+004 -2.5663e+001 -5.2769e+005 + -analytic 5.0656e+1 -3.1485e-3 1.0574e+4 -2.5663e+1 -5.2769e+5 # -Range: 0-300 Se - Se +1.0000 H2O +1.0000 O2 = + 1.0000 SeO3-- + 2.0000 H+ - log_k 26.1436 - -delta_H -211.221 kJ/mol # Calculated enthalpy of reaction Se + Se + H2O + O2 = SeO3-2 + 2 H+ + log_k 26.1436 + -delta_H -211.221 kJ/mol # Calculated enthalpy of reaction Se # Enthalpy of formation: 0 kJ/mol - -analytic -9.5144e+001 -6.5681e-002 1.0736e+004 4.2358e+001 1.6755e+002 + -analytic -9.5144e+1 -6.5681e-2 1.0736e+4 4.2358e+1 1.6755e+2 # -Range: 0-300 Se2O5 - Se2O5 +2.0000 H2O = + 1.0000 SeO3-- + 1.0000 SeO4-- + 4.0000 H+ - log_k 9.5047 - -delta_H -123.286 kJ/mol # Calculated enthalpy of reaction Se2O5 + Se2O5 + 2 H2O = SeO3-2 + SeO4-2 + 4 H+ + log_k 9.5047 + -delta_H -123.286 kJ/mol # Calculated enthalpy of reaction Se2O5 # Enthalpy of formation: -98.8 kcal/mol - -analytic 1.1013e+002 -2.4491e-002 -5.6147e+002 -3.6960e+001 -9.5719e+000 + -analytic 1.1013e+2 -2.4491e-2 -5.6147e+2 -3.696e+1 -9.5719e+0 # -Range: 0-200 SeCl4 - SeCl4 +3.0000 H2O = + 1.0000 SeO3-- + 4.0000 Cl- + 6.0000 H+ - log_k 14.4361 - -delta_H -131.298 kJ/mol # Calculated enthalpy of reaction SeCl4 + SeCl4 + 3 H2O = SeO3-2 + 4 Cl- + 6 H+ + log_k 14.4361 + -delta_H -131.298 kJ/mol # Calculated enthalpy of reaction SeCl4 # Enthalpy of formation: -45.1 kcal/mol - -analytic -4.0215e+002 -1.8323e-001 1.3074e+004 1.7267e+002 2.0413e+002 + -analytic -4.0215e+2 -1.8323e-1 1.3074e+4 1.7267e+2 2.0413e+2 # -Range: 0-300 SeO3 - SeO3 +1.0000 H2O = + 1.0000 SeO4-- + 2.0000 H+ - log_k 19.2015 - -delta_H -143.022 kJ/mol # Calculated enthalpy of reaction SeO3 + SeO3 + H2O = SeO4-2 + 2 H+ + log_k 19.2015 + -delta_H -143.022 kJ/mol # Calculated enthalpy of reaction SeO3 # Enthalpy of formation: -40.7 kcal/mol - -analytic -1.4199e+002 -6.4398e-002 9.5505e+003 5.9941e+001 1.4907e+002 + -analytic -1.4199e+2 -6.4398e-2 9.5505e+3 5.9941e+1 1.4907e+2 # -Range: 0-300 Sellaite - MgF2 = + 1.0000 Mg++ + 2.0000 F- - log_k -9.3843 - -delta_H -12.4547 kJ/mol # Calculated enthalpy of reaction Sellaite + MgF2 = Mg+2 + 2 F- + log_k -9.3843 + -delta_H -12.4547 kJ/mol # Calculated enthalpy of reaction Sellaite # Enthalpy of formation: -1124.2 kJ/mol - -analytic -2.6901e+002 -8.5487e-002 6.8237e+003 1.0595e+002 1.0656e+002 + -analytic -2.6901e+2 -8.5487e-2 6.8237e+3 1.0595e+2 1.0656e+2 # -Range: 0-300 Sepiolite - Mg4Si6O15(OH)2:6H2O +8.0000 H+ = + 4.0000 Mg++ + 6.0000 SiO2 + 11.0000 H2O - log_k 30.4439 - -delta_H -157.339 kJ/mol # Calculated enthalpy of reaction Sepiolite + Mg4Si6O15(OH)2:6H2O + 8 H+ = 4 Mg+2 + 6 SiO2 + 11 H2O + log_k 30.4439 + -delta_H -157.339 kJ/mol # Calculated enthalpy of reaction Sepiolite # Enthalpy of formation: -2418 kcal/mol - -analytic 1.8690e+001 4.7544e-002 2.6765e+004 -2.5301e+001 -2.6498e+006 + -analytic 1.869e+1 4.7544e-2 2.6765e+4 -2.5301e+1 -2.6498e+6 # -Range: 0-300 Shcherbinaite - V2O5 +2.0000 H+ = + 1.0000 H2O + 2.0000 VO2+ - log_k -1.4520 - -delta_H -34.7917 kJ/mol # Calculated enthalpy of reaction Shcherbinaite + V2O5 + 2 H+ = H2O + 2 VO2+ + log_k -1.452 + -delta_H -34.7917 kJ/mol # Calculated enthalpy of reaction Shcherbinaite # Enthalpy of formation: -1550.6 kJ/mol - -analytic -1.4791e+002 -2.2464e-002 6.6865e+003 5.2832e+001 1.0438e+002 + -analytic -1.4791e+2 -2.2464e-2 6.6865e+3 5.2832e+1 1.0438e+2 # -Range: 0-300 Si - Si +1.0000 O2 = + 1.0000 SiO2 - log_k 148.9059 - -delta_H -865.565 kJ/mol # Calculated enthalpy of reaction Si + Si + O2 = SiO2 + log_k 148.9059 + -delta_H -865.565 kJ/mol # Calculated enthalpy of reaction Si # Enthalpy of formation: 0 kJ/mol - -analytic -5.7245e+002 -7.6302e-002 8.3516e+004 2.0045e+002 -2.8494e+006 + -analytic -5.7245e+2 -7.6302e-2 8.3516e+4 2.0045e+2 -2.8494e+6 # -Range: 0-300 SiO2(am) - SiO2 = + 1.0000 SiO2 - log_k -2.7136 - -delta_H 20.0539 kJ/mol # Calculated enthalpy of reaction SiO2(am) + SiO2 = SiO2 + log_k -2.7136 + -delta_H 20.0539 kJ/mol # Calculated enthalpy of reaction SiO2(am) # Enthalpy of formation: -214.568 kcal/mol - -analytic 1.2109e+000 7.0767e-003 2.3634e+003 -3.4449e+000 -4.8591e+005 + -analytic 1.2109e+0 7.0767e-3 2.3634e+3 -3.4449e+0 -4.8591e+5 # -Range: 0-300 Siderite - FeCO3 +1.0000 H+ = + 1.0000 Fe++ + 1.0000 HCO3- - log_k -0.1920 - -delta_H -32.5306 kJ/mol # Calculated enthalpy of reaction Siderite + FeCO3 + H+ = Fe+2 + HCO3- + log_k -0.192 + -delta_H -32.5306 kJ/mol # Calculated enthalpy of reaction Siderite # Enthalpy of formation: -179.173 kcal/mol - -analytic -1.5990e+002 -4.9361e-002 5.4947e+003 6.3032e+001 8.5787e+001 + -analytic -1.599e+2 -4.9361e-2 5.4947e+3 6.3032e+1 8.5787e+1 # -Range: 0-300 Sillimanite - Al2SiO5 +6.0000 H+ = + 1.0000 SiO2 + 2.0000 Al+++ + 3.0000 H2O - log_k 16.3080 - -delta_H -238.442 kJ/mol # Calculated enthalpy of reaction Sillimanite + Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O + log_k 16.308 + -delta_H -238.442 kJ/mol # Calculated enthalpy of reaction Sillimanite # Enthalpy of formation: -615.099 kcal/mol - -analytic -7.1610e+001 -3.2196e-002 1.2493e+004 2.2449e+001 1.9496e+002 + -analytic -7.161e+1 -3.2196e-2 1.2493e+4 2.2449e+1 1.9496e+2 # -Range: 0-300 Sklodowskite - Mg(H3O)2(UO2)2(SiO4)2:4H2O +6.0000 H+ = + 1.0000 Mg++ + 2.0000 SiO2 + 2.0000 UO2++ + 10.0000 H2O - log_k 13.7915 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sklodowskite + Mg(H3O)2(UO2)2(SiO4)2:4H2O + 6 H+ = Mg+2 + 2 SiO2 + 2 UO2+2 + 10 H2O + log_k 13.7915 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sklodowskite # Enthalpy of formation: 0 kcal/mol Sm - Sm +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Sm++ - log_k 133.1614 - -delta_H -783.944 kJ/mol # Calculated enthalpy of reaction Sm + Sm + 2 H+ + 0.5 O2 = H2O + Sm+2 + log_k 133.1614 + -delta_H -783.944 kJ/mol # Calculated enthalpy of reaction Sm # Enthalpy of formation: 0 kJ/mol - -analytic -7.1599e+001 -2.0083e-002 4.2693e+004 2.7291e+001 6.6621e+002 + -analytic -7.1599e+1 -2.0083e-2 4.2693e+4 2.7291e+1 6.6621e+2 # -Range: 0-300 Sm(OH)3 - Sm(OH)3 +3.0000 H+ = + 1.0000 Sm+++ + 3.0000 H2O - log_k 16.4852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3 + Sm(OH)3 + 3 H+ = Sm+3 + 3 H2O + log_k 16.4852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3 # Enthalpy of formation: 0 kcal/mol Sm(OH)3(am) - Sm(OH)3 +3.0000 H+ = + 1.0000 Sm+++ + 3.0000 H2O - log_k 18.5852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3(am) + Sm(OH)3 + 3 H+ = Sm+3 + 3 H2O + log_k 18.5852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3(am) # Enthalpy of formation: 0 kcal/mol Sm2(CO3)3 - Sm2(CO3)3 +3.0000 H+ = + 2.0000 Sm+++ + 3.0000 HCO3- - log_k -3.5136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(CO3)3 + Sm2(CO3)3 + 3 H+ = 2 Sm+3 + 3 HCO3- + log_k -3.5136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(CO3)3 # Enthalpy of formation: 0 kcal/mol Sm2(SO4)3 - Sm2(SO4)3 = + 2.0000 Sm+++ + 3.0000 SO4-- - log_k -9.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(SO4)3 + Sm2(SO4)3 = 2 Sm+3 + 3 SO4-2 + log_k -9.8 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(SO4)3 # Enthalpy of formation: 0 kcal/mol Sm2O3 - Sm2O3 +6.0000 H+ = + 2.0000 Sm+++ + 3.0000 H2O - log_k 42.9000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2O3 + Sm2O3 + 6 H+ = 2 Sm+3 + 3 H2O + log_k 42.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2O3 # Enthalpy of formation: 0 kcal/mol SmF3:.5H2O - SmF3:.5H2O = + 0.5000 H2O + 1.0000 Sm+++ + 3.0000 F- - log_k -17.5000 - -delta_H 0 # Not possible to calculate enthalpy of reaction SmF3:.5H2O + SmF3:.5H2O = 0.5 H2O + Sm+3 + 3 F- + log_k -17.5 + -delta_H 0 # Not possible to calculate enthalpy of reaction SmF3:.5H2O # Enthalpy of formation: 0 kcal/mol SmPO4:10H2O - SmPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Sm+++ + 10.0000 H2O - log_k -12.1782 - -delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4:10H2O + SmPO4:10H2O + H+ = HPO4-2 + Sm+3 + 10 H2O + log_k -12.1782 + -delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4:10H2O # Enthalpy of formation: 0 kcal/mol Smectite-high-Fe-Mg # Ca.025Na.1K.2Fe++.5Fe+++.2Mg1.15Al1.25Si3.5H2O12 +8.0000 H+ = + 0.0250 Ca++ + 0.1000 Na+ + 0.2000 Fe+++ + 0.2000 K+ + 0.5000 Fe++ + 1.1500 Mg++ + 1.2500 Al+++ + 3.5000 SiO2 + 5.0000 H2O - Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 +8.0000 H+ = + 0.0250 Ca++ + 0.1000 Na+ + 0.2000 Fe+++ + 0.2000 K+ + 0.5000 Fe++ + 1.1500 Mg++ + 1.2500 Al+++ + 3.5000 SiO2 + 5.0000 H2O - log_k 17.4200 - -delta_H -199.841 kJ/mol # Calculated enthalpy of reaction Smectite-high-Fe-Mg + Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 + 8 H+ = 0.025 Ca+2 + 0.1 Na+ + 0.2 Fe+3 + 0.2 K+ + 0.5 Fe+2 + 1.15 Mg+2 + 1.25 Al+3 + 3.5 SiO2 + 5 H2O + log_k 17.42 + -delta_H -199.841 kJ/mol # Calculated enthalpy of reaction Smectite-high-Fe-Mg # Enthalpy of formation: -1351.39 kcal/mol - -analytic -9.6102e+000 1.2551e-003 1.8157e+004 -7.9862e+000 -1.3005e+006 + -analytic -9.6102e+0 1.2551e-3 1.8157e+4 -7.9862e+0 -1.3005e+6 # -Range: 0-300 Smectite-low-Fe-Mg # Ca.02Na.15K.2Fe++.29Fe+++.16Mg.9Al1.25Si3.75H2O1 +7.0000 H+ = + 0.0200 Ca++ + 0.1500 Na+ + 0.1600 Fe+++ + 0.2000 K+ + 0.2900 Fe++ + 0.9000 Mg++ + 1.2500 Al+++ + 3.7500 SiO2 + 4.5000 H2O - Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 +7.0000 H+ = + 0.0200 Ca++ + 0.1500 Na+ + 0.1600 Fe+++ + 0.2000 K+ + 0.2900 Fe++ + 0.9000 Mg++ + 1.2500 Al+++ + 3.7500 SiO2 + 4.5000 H2O - log_k 11.0405 - -delta_H -144.774 kJ/mol # Calculated enthalpy of reaction Smectite-low-Fe-Mg + Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 + 7 H+ = 0.02 Ca+2 + 0.15 Na+ + 0.16 Fe+3 + 0.2 K+ + 0.29 Fe+2 + 0.9 Mg+2 + 1.25 Al+3 + 3.75 SiO2 + 4.5 H2O + log_k 11.0405 + -delta_H -144.774 kJ/mol # Calculated enthalpy of reaction Smectite-low-Fe-Mg # Enthalpy of formation: -1352.12 kcal/mol - -analytic -1.7003e+001 6.9848e-003 1.8359e+004 -6.8896e+000 -1.6637e+006 + -analytic -1.7003e+1 6.9848e-3 1.8359e+4 -6.8896e+0 -1.6637e+6 # -Range: 0-300 Smithsonite - ZnCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Zn++ - log_k 0.4633 - -delta_H -30.5348 kJ/mol # Calculated enthalpy of reaction Smithsonite + ZnCO3 + H+ = HCO3- + Zn+2 + log_k 0.4633 + -delta_H -30.5348 kJ/mol # Calculated enthalpy of reaction Smithsonite # Enthalpy of formation: -194.26 kcal/mol - -analytic -1.6452e+002 -5.0231e-002 5.5925e+003 6.5139e+001 8.7314e+001 + -analytic -1.6452e+2 -5.0231e-2 5.5925e+3 6.5139e+1 8.7314e+1 # -Range: 0-300 Sn - Sn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Sn++ - log_k 47.8615 - -delta_H -288.558 kJ/mol # Calculated enthalpy of reaction Sn + Sn + 2 H+ + 0.5 O2 = H2O + Sn+2 + log_k 47.8615 + -delta_H -288.558 kJ/mol # Calculated enthalpy of reaction Sn # Enthalpy of formation: 0 kcal/mol - -analytic -1.3075e+002 -3.3807e-002 1.9548e+004 5.0382e+001 -1.3868e+005 + -analytic -1.3075e+2 -3.3807e-2 1.9548e+4 5.0382e+1 -1.3868e+5 # -Range: 0-300 Sn(OH)2 - Sn(OH)2 +2.0000 H+ = + 1.0000 Sn++ + 2.0000 H2O - log_k 1.8400 - -delta_H -19.6891 kJ/mol # Calculated enthalpy of reaction Sn(OH)2 + Sn(OH)2 + 2 H+ = Sn+2 + 2 H2O + log_k 1.84 + -delta_H -19.6891 kJ/mol # Calculated enthalpy of reaction Sn(OH)2 # Enthalpy of formation: -560.774 kJ/mol - -analytic -6.1677e+001 -5.3258e-003 3.3656e+003 2.1748e+001 5.7174e+001 + -analytic -6.1677e+1 -5.3258e-3 3.3656e+3 2.1748e+1 5.7174e+1 # -Range: 0-200 Sn(SO4)2 - Sn(SO4)2 = + 1.0000 Sn++++ + 2.0000 SO4-- - log_k 16.0365 - -delta_H -159.707 kJ/mol # Calculated enthalpy of reaction Sn(SO4)2 + Sn(SO4)2 = Sn+4 + 2 SO4-2 + log_k 16.0365 + -delta_H -159.707 kJ/mol # Calculated enthalpy of reaction Sn(SO4)2 # Enthalpy of formation: -389.4 kcal/mol - -analytic 1.7787e+001 -5.1758e-002 3.7671e+003 4.1861e-001 6.3965e+001 + -analytic 1.7787e+1 -5.1758e-2 3.7671e+3 4.1861e-1 6.3965e+1 # -Range: 0-200 Sn3S4 - Sn3S4 +4.0000 H+ = + 1.0000 Sn++++ + 2.0000 Sn++ + 4.0000 HS- - log_k -61.9790 - -delta_H 318.524 kJ/mol # Calculated enthalpy of reaction Sn3S4 + Sn3S4 + 4 H+ = Sn+4 + 2 Sn+2 + 4 HS- + log_k -61.979 + -delta_H 318.524 kJ/mol # Calculated enthalpy of reaction Sn3S4 # Enthalpy of formation: -88.5 kcal/mol - -analytic -8.1325e+001 -7.4589e-002 -1.7953e+004 4.1138e+001 -3.0484e+002 + -analytic -8.1325e+1 -7.4589e-2 -1.7953e+4 4.1138e+1 -3.0484e+2 # -Range: 0-200 SnBr2 - SnBr2 = + 1.0000 Sn++ + 2.0000 Br- - log_k -1.4369 - -delta_H 8.24248 kJ/mol # Calculated enthalpy of reaction SnBr2 + SnBr2 = Sn+2 + 2 Br- + log_k -1.4369 + -delta_H 8.24248 kJ/mol # Calculated enthalpy of reaction SnBr2 # Enthalpy of formation: -62.15 kcal/mol - -analytic 2.5384e+001 -1.7350e-002 -2.6653e+003 -5.1400e+000 -4.5269e+001 + -analytic 2.5384e+1 -1.735e-2 -2.6653e+3 -5.14e+0 -4.5269e+1 # -Range: 0-200 SnBr4 - SnBr4 = + 1.0000 Sn++++ + 4.0000 Br- - log_k 11.1272 - -delta_H -78.3763 kJ/mol # Calculated enthalpy of reaction SnBr4 + SnBr4 = Sn+4 + 4 Br- + log_k 11.1272 + -delta_H -78.3763 kJ/mol # Calculated enthalpy of reaction SnBr4 # Enthalpy of formation: -377.391 kJ/mol - -analytic 1.3516e+001 -5.5193e-002 -8.1888e+001 5.7935e+000 -1.3940e+000 + -analytic 1.3516e+1 -5.5193e-2 -8.1888e+1 5.7935e+0 -1.394e+0 # -Range: 0-200 SnCl2 - SnCl2 = + 1.0000 Sn++ + 2.0000 Cl- - log_k 0.3225 - -delta_H -11.9913 kJ/mol # Calculated enthalpy of reaction SnCl2 + SnCl2 = Sn+2 + 2 Cl- + log_k 0.3225 + -delta_H -11.9913 kJ/mol # Calculated enthalpy of reaction SnCl2 # Enthalpy of formation: -79.1 kcal/mol - -analytic 7.9717e+000 -2.1475e-002 -1.1676e+003 1.0749e+000 -1.9829e+001 + -analytic 7.9717e+0 -2.1475e-2 -1.1676e+3 1.0749e+0 -1.9829e+1 # -Range: 0-200 SnSO4 - SnSO4 = + 1.0000 SO4-- + 1.0000 Sn++ - log_k -23.9293 - -delta_H 96.232 kJ/mol # Calculated enthalpy of reaction SnSO4 + SnSO4 = SO4-2 + Sn+2 + log_k -23.9293 + -delta_H 96.232 kJ/mol # Calculated enthalpy of reaction SnSO4 # Enthalpy of formation: -242.5 kcal/mol - -analytic 3.0046e+001 -1.4238e-002 -7.5915e+003 -9.8122e+000 -1.2892e+002 + -analytic 3.0046e+1 -1.4238e-2 -7.5915e+3 -9.8122e+0 -1.2892e+2 # -Range: 0-200 SnSe - SnSe = + 1.0000 Se-- + 1.0000 Sn++ - log_k -32.9506 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnSe + SnSe = Se-2 + Sn+2 + log_k -32.9506 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnSe # Enthalpy of formation: -21.2 kcal/mol - -analytic 4.2342e+000 9.5462e-004 -8.0009e+003 -4.2997e+000 -1.3587e+002 + -analytic 4.2342e+0 9.5462e-4 -8.0009e+3 -4.2997e+0 -1.3587e+2 # -Range: 0-200 SnSe2 - SnSe2 = + 1.0000 Sn++++ + 2.0000 Se-- - log_k -66.6570 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnSe2 + SnSe2 = Sn+4 + 2 Se-2 + log_k -66.657 + -delta_H 0 # Not possible to calculate enthalpy of reaction SnSe2 # Enthalpy of formation: -29.8 kcal/mol - -analytic -3.6819e+001 -2.0966e-002 -1.5197e+004 1.1070e+001 -2.5806e+002 + -analytic -3.6819e+1 -2.0966e-2 -1.5197e+4 1.107e+1 -2.5806e+2 # -Range: 0-200 Soddyite - (UO2)2SiO4:2H2O +4.0000 H+ = + 1.0000 SiO2 + 2.0000 UO2++ + 4.0000 H2O - log_k 0.3920 - -delta_H 0 # Not possible to calculate enthalpy of reaction Soddyite + (UO2)2SiO4:2H2O + 4 H+ = SiO2 + 2 UO2+2 + 4 H2O + log_k 0.392 + -delta_H 0 # Not possible to calculate enthalpy of reaction Soddyite # Enthalpy of formation: 0 kcal/mol Sphaerocobaltite - CoCO3 +1.0000 H+ = + 1.0000 Co++ + 1.0000 HCO3- - log_k -0.2331 - -delta_H -30.7064 kJ/mol # Calculated enthalpy of reaction Sphaerocobaltite + CoCO3 + H+ = Co+2 + HCO3- + log_k -0.2331 + -delta_H -30.7064 kJ/mol # Calculated enthalpy of reaction Sphaerocobaltite # Enthalpy of formation: -171.459 kcal/mol - -analytic -1.5709e+002 -4.8957e-002 5.3158e+003 6.2075e+001 8.2995e+001 + -analytic -1.5709e+2 -4.8957e-2 5.3158e+3 6.2075e+1 8.2995e+1 # -Range: 0-300 Sphalerite - ZnS +1.0000 H+ = + 1.0000 HS- + 1.0000 Zn++ - log_k -11.4400 - -delta_H 35.5222 kJ/mol # Calculated enthalpy of reaction Sphalerite + ZnS + H+ = HS- + Zn+2 + log_k -11.44 + -delta_H 35.5222 kJ/mol # Calculated enthalpy of reaction Sphalerite # Enthalpy of formation: -49 kcal/mol - -analytic -1.5497e+002 -4.8953e-002 1.7850e+003 6.1472e+001 2.7899e+001 + -analytic -1.5497e+2 -4.8953e-2 1.785e+3 6.1472e+1 2.7899e+1 # -Range: 0-300 Spinel - Al2MgO4 +8.0000 H+ = + 1.0000 Mg++ + 2.0000 Al+++ + 4.0000 H2O - log_k 37.6295 - -delta_H -398.108 kJ/mol # Calculated enthalpy of reaction Spinel + Al2MgO4 + 8 H+ = Mg+2 + 2 Al+3 + 4 H2O + log_k 37.6295 + -delta_H -398.108 kJ/mol # Calculated enthalpy of reaction Spinel # Enthalpy of formation: -546.847 kcal/mol - -analytic -3.3895e+002 -8.3595e-002 2.9251e+004 1.2260e+002 4.5654e+002 + -analytic -3.3895e+2 -8.3595e-2 2.9251e+4 1.226e+2 4.5654e+2 # -Range: 0-300 Spinel-Co - Co3O4 +8.0000 H+ = + 1.0000 Co++ + 2.0000 Co+++ + 4.0000 H2O - log_k -6.4852 - -delta_H -126.415 kJ/mol # Calculated enthalpy of reaction Spinel-Co + Co3O4 + 8 H+ = Co+2 + 2 Co+3 + 4 H2O + log_k -6.4852 + -delta_H -126.415 kJ/mol # Calculated enthalpy of reaction Spinel-Co # Enthalpy of formation: -891 kJ/mol - -analytic -3.2239e+002 -8.0782e-002 1.4635e+004 1.1755e+002 2.2846e+002 + -analytic -3.2239e+2 -8.0782e-2 1.4635e+4 1.1755e+2 2.2846e+2 # -Range: 0-300 Spodumene - LiAlSi2O6 +4.0000 H+ = + 1.0000 Al+++ + 1.0000 Li+ + 2.0000 H2O + 2.0000 SiO2 - log_k 6.9972 - -delta_H -89.1817 kJ/mol # Calculated enthalpy of reaction Spodumene + LiAlSi2O6 + 4 H+ = Al+3 + Li+ + 2 H2O + 2 SiO2 + log_k 6.9972 + -delta_H -89.1817 kJ/mol # Calculated enthalpy of reaction Spodumene # Enthalpy of formation: -3054.75 kJ/mol - -analytic -9.8111e+000 2.1191e-003 9.6920e+003 -3.0484e+000 -7.8822e+005 + -analytic -9.8111e+0 2.1191e-3 9.692e+3 -3.0484e+0 -7.8822e+5 # -Range: 0-300 Sr - Sr +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Sr++ - log_k 141.7816 - -delta_H -830.679 kJ/mol # Calculated enthalpy of reaction Sr + Sr + 2 H+ + 0.5 O2 = H2O + Sr+2 + log_k 141.7816 + -delta_H -830.679 kJ/mol # Calculated enthalpy of reaction Sr # Enthalpy of formation: 0 kJ/mol - -analytic -1.6271e+002 -3.1212e-002 5.1520e+004 5.9178e+001 -4.8390e+005 + -analytic -1.6271e+2 -3.1212e-2 5.152e+4 5.9178e+1 -4.839e+5 # -Range: 0-300 Sr(NO3)2 - Sr(NO3)2 = + 1.0000 Sr++ + 2.0000 NO3- - log_k 1.1493 - -delta_H 13.7818 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2 + Sr(NO3)2 = Sr+2 + 2 NO3- + log_k 1.1493 + -delta_H 13.7818 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2 # Enthalpy of formation: -978.311 kJ/mol - -analytic 2.8914e+000 -1.2487e-002 -1.4872e+003 2.8124e+000 -2.5256e+001 + -analytic 2.8914e+0 -1.2487e-2 -1.4872e+3 2.8124e+0 -2.5256e+1 # -Range: 0-200 Sr(NO3)2:4H2O - Sr(NO3)2:4H2O = + 1.0000 Sr++ + 2.0000 NO3- + 4.0000 H2O - log_k 0.6976 - -delta_H 47.9045 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2:4H2O + Sr(NO3)2:4H2O = Sr+2 + 2 NO3- + 4 H2O + log_k 0.6976 + -delta_H 47.9045 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2:4H2O # Enthalpy of formation: -2155.79 kJ/mol - -analytic -8.4518e+001 -9.1155e-003 1.0856e+003 3.4061e+001 1.8464e+001 + -analytic -8.4518e+1 -9.1155e-3 1.0856e+3 3.4061e+1 1.8464e+1 # -Range: 0-200 Sr(OH)2 - Sr(OH)2 +2.0000 H+ = + 1.0000 Sr++ + 2.0000 H2O - log_k 27.5229 - -delta_H -153.692 kJ/mol # Calculated enthalpy of reaction Sr(OH)2 + Sr(OH)2 + 2 H+ = Sr+2 + 2 H2O + log_k 27.5229 + -delta_H -153.692 kJ/mol # Calculated enthalpy of reaction Sr(OH)2 # Enthalpy of formation: -968.892 kJ/mol - -analytic -5.1871e+001 -2.9123e-003 1.0175e+004 1.8643e+001 1.7280e+002 + -analytic -5.1871e+1 -2.9123e-3 1.0175e+4 1.8643e+1 1.728e+2 # -Range: 0-200 Sr2SiO4 - Sr2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Sr++ - log_k 42.8076 - -delta_H -244.583 kJ/mol # Calculated enthalpy of reaction Sr2SiO4 + Sr2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Sr+2 + log_k 42.8076 + -delta_H -244.583 kJ/mol # Calculated enthalpy of reaction Sr2SiO4 # Enthalpy of formation: -2306.61 kJ/mol - -analytic 3.0319e+001 2.0204e-003 1.2729e+004 -1.1584e+001 -1.9480e+005 + -analytic 3.0319e+1 2.0204e-3 1.2729e+4 -1.1584e+1 -1.948e+5 # -Range: 0-300 Sr3(AsO4)2 - Sr3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Sr++ - log_k 20.6256 - -delta_H -152.354 kJ/mol # Calculated enthalpy of reaction Sr3(AsO4)2 + Sr3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Sr+2 + log_k 20.6256 + -delta_H -152.354 kJ/mol # Calculated enthalpy of reaction Sr3(AsO4)2 # Enthalpy of formation: -3319.49 kJ/mol - -analytic -8.4749e+001 -2.9367e-002 9.5849e+003 3.3126e+001 1.6279e+002 + -analytic -8.4749e+1 -2.9367e-2 9.5849e+3 3.3126e+1 1.6279e+2 # -Range: 0-200 SrBr2 - SrBr2 = + 1.0000 Sr++ + 2.0000 Br- - log_k 13.1128 - -delta_H -75.106 kJ/mol # Calculated enthalpy of reaction SrBr2 + SrBr2 = Sr+2 + 2 Br- + log_k 13.1128 + -delta_H -75.106 kJ/mol # Calculated enthalpy of reaction SrBr2 # Enthalpy of formation: -718.808 kJ/mol - -analytic -1.8512e+002 -7.2423e-002 7.6861e+003 7.8401e+001 1.1999e+002 + -analytic -1.8512e+2 -7.2423e-2 7.6861e+3 7.8401e+1 1.1999e+2 # -Range: 0-300 SrBr2:6H2O - SrBr2:6H2O = + 1.0000 Sr++ + 2.0000 Br- + 6.0000 H2O - log_k 3.6678 - -delta_H 23.367 kJ/mol # Calculated enthalpy of reaction SrBr2:6H2O + SrBr2:6H2O = Sr+2 + 2 Br- + 6 H2O + log_k 3.6678 + -delta_H 23.367 kJ/mol # Calculated enthalpy of reaction SrBr2:6H2O # Enthalpy of formation: -2532.31 kJ/mol - -analytic -2.2470e+002 -6.7920e-002 4.9432e+003 9.3758e+001 7.7200e+001 + -analytic -2.247e+2 -6.792e-2 4.9432e+3 9.3758e+1 7.72e+1 # -Range: 0-300 SrBr2:H2O - SrBr2:H2O = + 1.0000 H2O + 1.0000 Sr++ + 2.0000 Br- - log_k 9.6057 - -delta_H -47.5853 kJ/mol # Calculated enthalpy of reaction SrBr2:H2O + SrBr2:H2O = H2O + Sr+2 + 2 Br- + log_k 9.6057 + -delta_H -47.5853 kJ/mol # Calculated enthalpy of reaction SrBr2:H2O # Enthalpy of formation: -1032.17 kJ/mol - -analytic -1.9103e+002 -7.1402e-002 6.6358e+003 8.0673e+001 1.0360e+002 + -analytic -1.9103e+2 -7.1402e-2 6.6358e+3 8.0673e+1 1.036e+2 # -Range: 0-300 SrCl2 - SrCl2 = + 1.0000 Sr++ + 2.0000 Cl- - log_k 7.9389 - -delta_H -55.0906 kJ/mol # Calculated enthalpy of reaction SrCl2 + SrCl2 = Sr+2 + 2 Cl- + log_k 7.9389 + -delta_H -55.0906 kJ/mol # Calculated enthalpy of reaction SrCl2 # Enthalpy of formation: -829.976 kJ/mol - -analytic -2.0097e+002 -7.6193e-002 7.0396e+003 8.4050e+001 1.0991e+002 + -analytic -2.0097e+2 -7.6193e-2 7.0396e+3 8.405e+1 1.0991e+2 # -Range: 0-300 SrCl2:2H2O - SrCl2:2H2O = + 1.0000 Sr++ + 2.0000 Cl- + 2.0000 H2O - log_k 3.3248 - -delta_H -17.7313 kJ/mol # Calculated enthalpy of reaction SrCl2:2H2O + SrCl2:2H2O = Sr+2 + 2 Cl- + 2 H2O + log_k 3.3248 + -delta_H -17.7313 kJ/mol # Calculated enthalpy of reaction SrCl2:2H2O # Enthalpy of formation: -1439.01 kJ/mol - -analytic -2.1551e+002 -7.4349e-002 5.9400e+003 8.9330e+001 9.2752e+001 + -analytic -2.1551e+2 -7.4349e-2 5.94e+3 8.933e+1 9.2752e+1 # -Range: 0-300 SrCl2:6H2O - SrCl2:6H2O = + 1.0000 Sr++ + 2.0000 Cl- + 6.0000 H2O - log_k 1.5038 - -delta_H 24.6964 kJ/mol # Calculated enthalpy of reaction SrCl2:6H2O + SrCl2:6H2O = Sr+2 + 2 Cl- + 6 H2O + log_k 1.5038 + -delta_H 24.6964 kJ/mol # Calculated enthalpy of reaction SrCl2:6H2O # Enthalpy of formation: -2624.79 kJ/mol - -analytic -1.3225e+002 -1.8260e-002 3.7077e+003 5.1224e+001 6.3008e+001 + -analytic -1.3225e+2 -1.826e-2 3.7077e+3 5.1224e+1 6.3008e+1 # -Range: 0-200 SrCl2:H2O - SrCl2:H2O = + 1.0000 H2O + 1.0000 Sr++ + 2.0000 Cl- - log_k 4.7822 - -delta_H -33.223 kJ/mol # Calculated enthalpy of reaction SrCl2:H2O + SrCl2:H2O = H2O + Sr+2 + 2 Cl- + log_k 4.7822 + -delta_H -33.223 kJ/mol # Calculated enthalpy of reaction SrCl2:H2O # Enthalpy of formation: -1137.68 kJ/mol - -analytic -2.1825e+002 -7.7851e-002 6.5957e+003 9.0555e+001 1.0298e+002 + -analytic -2.1825e+2 -7.7851e-2 6.5957e+3 9.0555e+1 1.0298e+2 # -Range: 0-300 SrCrO4 - SrCrO4 = + 1.0000 CrO4-- + 1.0000 Sr++ - log_k -3.8849 - -delta_H -1.73636 kJ/mol # Calculated enthalpy of reaction SrCrO4 + SrCrO4 = CrO4-2 + Sr+2 + log_k -3.8849 + -delta_H -1.73636 kJ/mol # Calculated enthalpy of reaction SrCrO4 # Enthalpy of formation: -341.855 kcal/mol - -analytic 2.3424e+001 -1.5589e-002 -2.1393e+003 -6.2628e+000 -3.6337e+001 + -analytic 2.3424e+1 -1.5589e-2 -2.1393e+3 -6.2628e+0 -3.6337e+1 # -Range: 0-200 SrF2 - SrF2 = + 1.0000 Sr++ + 2.0000 F- - log_k -8.5400 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrF2 + SrF2 = Sr+2 + 2 F- + log_k -8.54 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrF2 # Enthalpy of formation: 0 kcal/mol SrHPO4 - SrHPO4 = + 1.0000 HPO4-- + 1.0000 Sr++ - log_k -6.2416 - -delta_H -19.7942 kJ/mol # Calculated enthalpy of reaction SrHPO4 + SrHPO4 = HPO4-2 + Sr+2 + log_k -6.2416 + -delta_H -19.7942 kJ/mol # Calculated enthalpy of reaction SrHPO4 # Enthalpy of formation: -1823.19 kJ/mol - -analytic 5.4057e+000 -1.8533e-002 -8.2021e+002 -1.3667e+000 -1.3930e+001 + -analytic 5.4057e+0 -1.8533e-2 -8.2021e+2 -1.3667e+0 -1.393e+1 # -Range: 0-200 SrI2 - SrI2 = + 1.0000 Sr++ + 2.0000 I- - log_k 19.2678 - -delta_H -103.218 kJ/mol # Calculated enthalpy of reaction SrI2 + SrI2 = Sr+2 + 2 I- + log_k 19.2678 + -delta_H -103.218 kJ/mol # Calculated enthalpy of reaction SrI2 # Enthalpy of formation: -561.494 kJ/mol - -analytic -1.8168e+002 -7.2083e-002 9.0759e+003 7.7577e+001 1.4167e+002 + -analytic -1.8168e+2 -7.2083e-2 9.0759e+3 7.7577e+1 1.4167e+2 # -Range: 0-300 SrO - SrO +2.0000 H+ = + 1.0000 H2O + 1.0000 Sr++ - log_k 41.8916 - -delta_H -243.875 kJ/mol # Calculated enthalpy of reaction SrO + SrO + 2 H+ = H2O + Sr+2 + log_k 41.8916 + -delta_H -243.875 kJ/mol # Calculated enthalpy of reaction SrO # Enthalpy of formation: -592.871 kJ/mol - -analytic -5.8463e+001 -1.4240e-002 1.4417e+004 2.2725e+001 2.2499e+002 + -analytic -5.8463e+1 -1.424e-2 1.4417e+4 2.2725e+1 2.2499e+2 # -Range: 0-300 SrS - SrS +1.0000 H+ = + 1.0000 HS- + 1.0000 Sr++ - log_k 14.7284 - -delta_H -93.3857 kJ/mol # Calculated enthalpy of reaction SrS + SrS + H+ = HS- + Sr+2 + log_k 14.7284 + -delta_H -93.3857 kJ/mol # Calculated enthalpy of reaction SrS # Enthalpy of formation: -473.63 kJ/mol - -analytic -1.3048e+002 -4.4837e-002 7.8429e+003 5.3442e+001 1.2242e+002 + -analytic -1.3048e+2 -4.4837e-2 7.8429e+3 5.3442e+1 1.2242e+2 # -Range: 0-300 SrSeO4 - SrSeO4 = + 1.0000 SeO4-- + 1.0000 Sr++ - log_k -4.4000 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrSeO4 + SrSeO4 = SeO4-2 + Sr+2 + log_k -4.4 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrSeO4 # Enthalpy of formation: 0 kcal/mol SrSiO3 - SrSiO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 SiO2 + 1.0000 Sr++ - log_k 14.8438 - -delta_H -79.6112 kJ/mol # Calculated enthalpy of reaction SrSiO3 + SrSiO3 + 2 H+ = H2O + SiO2 + Sr+2 + log_k 14.8438 + -delta_H -79.6112 kJ/mol # Calculated enthalpy of reaction SrSiO3 # Enthalpy of formation: -1634.83 kJ/mol - -analytic 2.2592e+001 6.0821e-003 5.9982e+003 -1.0213e+001 -3.9529e+005 + -analytic 2.2592e+1 6.0821e-3 5.9982e+3 -1.0213e+1 -3.9529e+5 # -Range: 0-300 SrUO4(alpha) - SrUO4 +4.0000 H+ = + 1.0000 Sr++ + 1.0000 UO2++ + 2.0000 H2O - log_k 19.1650 - -delta_H -151.984 kJ/mol # Calculated enthalpy of reaction SrUO4(alpha) + SrUO4 + 4 H+ = Sr+2 + UO2+2 + 2 H2O + log_k 19.165 + -delta_H -151.984 kJ/mol # Calculated enthalpy of reaction SrUO4(alpha) # Enthalpy of formation: -1989.6 kJ/mol - -analytic -7.4169e+001 -1.6686e-002 9.8721e+003 2.6345e+001 1.5407e+002 + -analytic -7.4169e+1 -1.6686e-2 9.8721e+3 2.6345e+1 1.5407e+2 # -Range: 0-300 SrZrO3 - SrZrO3 +4.0000 H+ = + 1.0000 H2O + 1.0000 Sr++ + 1.0000 Zr(OH)2++ - log_k -131.4664 - -delta_H 706.983 kJ/mol # Calculated enthalpy of reaction SrZrO3 + SrZrO3 + 4 H+ = H2O + Sr+2 + Zr(OH)2+2 + log_k -131.4664 + -delta_H 706.983 kJ/mol # Calculated enthalpy of reaction SrZrO3 # Enthalpy of formation: -629.677 kcal/mol - -analytic -5.8512e+001 -9.5738e-003 -3.5254e+004 1.9459e+001 -5.9865e+002 + -analytic -5.8512e+1 -9.5738e-3 -3.5254e+4 1.9459e+1 -5.9865e+2 # -Range: 0-200 Starkeyite - MgSO4:4H2O = + 1.0000 Mg++ + 1.0000 SO4-- + 4.0000 H2O - log_k -0.9999 - -delta_H 0 # Not possible to calculate enthalpy of reaction Starkeyite + MgSO4:4H2O = Mg+2 + SO4-2 + 4 H2O + log_k -0.9999 + -delta_H 0 # Not possible to calculate enthalpy of reaction Starkeyite # Enthalpy of formation: 0 kcal/mol Stibnite - Sb2S3 +6.0000 H2O = + 2.0000 Sb(OH)3 + 3.0000 H+ + 3.0000 HS- - log_k -53.1100 - -delta_H 0 # Not possible to calculate enthalpy of reaction Stibnite + Sb2S3 + 6 H2O = 2 Sb(OH)3 + 3 H+ + 3 HS- + log_k -53.11 + -delta_H 0 # Not possible to calculate enthalpy of reaction Stibnite # Enthalpy of formation: 0 kcal/mol - -analytic 2.5223e+001 -5.9186e-002 -2.0860e+004 3.6892e+000 -3.2551e+002 + -analytic 2.5223e+1 -5.9186e-2 -2.086e+4 3.6892e+0 -3.2551e+2 # -Range: 0-300 Stilbite - Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O +8.7200 H+ = + 0.0060 K+ + 0.1360 Na+ + 1.0190 Ca++ + 2.1800 Al+++ + 6.8200 SiO2 + 11.6900 H2O - log_k 1.0545 - -delta_H -83.0019 kJ/mol # Calculated enthalpy of reaction Stilbite + Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O + 8.72 H+ = 0.006 K+ + 0.136 Na+ + 1.019 Ca+2 + 2.18 Al+3 + 6.82 SiO2 + 11.69 H2O + log_k 1.0545 + -delta_H -83.0019 kJ/mol # Calculated enthalpy of reaction Stilbite # Enthalpy of formation: -11005.7 kJ/mol - -analytic -2.4483e+001 3.0987e-002 2.8013e+004 -1.5802e+001 -3.4491e+006 + -analytic -2.4483e+1 3.0987e-2 2.8013e+4 -1.5802e+1 -3.4491e+6 # -Range: 0-300 Stilleite - ZnSe = + 1.0000 Se-- + 1.0000 Zn++ - log_k -23.9693 - -delta_H 0 # Not possible to calculate enthalpy of reaction Stilleite + ZnSe = Se-2 + Zn+2 + log_k -23.9693 + -delta_H 0 # Not possible to calculate enthalpy of reaction Stilleite # Enthalpy of formation: -37.97 kcal/mol - -analytic -6.1948e+001 -1.7004e-002 -2.4498e+003 2.0712e+001 -3.8209e+001 + -analytic -6.1948e+1 -1.7004e-2 -2.4498e+3 2.0712e+1 -3.8209e+1 # -Range: 0-300 Strengite - FePO4:2H2O +1.0000 H+ = + 1.0000 Fe+++ + 1.0000 HPO4-- + 2.0000 H2O - log_k -11.3429 - -delta_H -37.107 kJ/mol # Calculated enthalpy of reaction Strengite + FePO4:2H2O + H+ = Fe+3 + HPO4-2 + 2 H2O + log_k -11.3429 + -delta_H -37.107 kJ/mol # Calculated enthalpy of reaction Strengite # Enthalpy of formation: -1876.23 kJ/mol - -analytic -2.7752e+002 -9.4014e-002 7.6862e+003 1.0846e+002 1.2002e+002 + -analytic -2.7752e+2 -9.4014e-2 7.6862e+3 1.0846e+2 1.2002e+2 # -Range: 0-300 Strontianite - SrCO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 Sr++ - log_k -0.3137 - -delta_H -8.23411 kJ/mol # Calculated enthalpy of reaction Strontianite + SrCO3 + H+ = HCO3- + Sr+2 + log_k -0.3137 + -delta_H -8.23411 kJ/mol # Calculated enthalpy of reaction Strontianite # Enthalpy of formation: -294.6 kcal/mol - -analytic -1.3577e+002 -4.4884e-002 3.5729e+003 5.5296e+001 5.5791e+001 + -analytic -1.3577e+2 -4.4884e-2 3.5729e+3 5.5296e+1 5.5791e+1 # -Range: 0-300 Sylvite - KCl = + 1.0000 Cl- + 1.0000 K+ - log_k 0.8459 - -delta_H 17.4347 kJ/mol # Calculated enthalpy of reaction Sylvite + KCl = Cl- + K+ + log_k 0.8459 + -delta_H 17.4347 kJ/mol # Calculated enthalpy of reaction Sylvite # Enthalpy of formation: -104.37 kcal/mol - -analytic -8.1204e+001 -3.3074e-002 8.2819e+002 3.6014e+001 1.2947e+001 + -analytic -8.1204e+1 -3.3074e-2 8.2819e+2 3.6014e+1 1.2947e+1 # -Range: 0-300 Syngenite - K2Ca(SO4)2:H2O = + 1.0000 Ca++ + 1.0000 H2O + 2.0000 K+ + 2.0000 SO4-- - log_k -7.6001 - -delta_H 0 # Not possible to calculate enthalpy of reaction Syngenite + K2Ca(SO4)2:H2O = Ca+2 + H2O + 2 K+ + 2 SO4-2 + log_k -7.6001 + -delta_H 0 # Not possible to calculate enthalpy of reaction Syngenite # Enthalpy of formation: 0 kcal/mol Tachyhydrite - Mg2CaCl6:12H2O = + 1.0000 Ca++ + 2.0000 Mg++ + 6.0000 Cl- + 12.0000 H2O - log_k 17.1439 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tachyhydrite + Mg2CaCl6:12H2O = Ca+2 + 2 Mg+2 + 6 Cl- + 12 H2O + log_k 17.1439 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tachyhydrite # Enthalpy of formation: 0 kcal/mol Talc - Mg3Si4O10(OH)2 +6.0000 H+ = + 3.0000 Mg++ + 4.0000 H2O + 4.0000 SiO2 - log_k 21.1383 - -delta_H -148.737 kJ/mol # Calculated enthalpy of reaction Talc + Mg3Si4O10(OH)2 + 6 H+ = 3 Mg+2 + 4 H2O + 4 SiO2 + log_k 21.1383 + -delta_H -148.737 kJ/mol # Calculated enthalpy of reaction Talc # Enthalpy of formation: -1410.92 kcal/mol - -analytic 1.1164e+001 2.4724e-002 1.9810e+004 -1.7568e+001 -1.8241e+006 + -analytic 1.1164e+1 2.4724e-2 1.981e+4 -1.7568e+1 -1.8241e+6 # -Range: 0-300 Tarapacaite - K2CrO4 = + 1.0000 CrO4-- + 2.0000 K+ - log_k -0.4037 - -delta_H 17.8238 kJ/mol # Calculated enthalpy of reaction Tarapacaite + K2CrO4 = CrO4-2 + 2 K+ + log_k -0.4037 + -delta_H 17.8238 kJ/mol # Calculated enthalpy of reaction Tarapacaite # Enthalpy of formation: -335.4 kcal/mol - -analytic 2.7953e+001 -1.0863e-002 -2.7589e+003 -6.4154e+000 -4.6859e+001 + -analytic 2.7953e+1 -1.0863e-2 -2.7589e+3 -6.4154e+0 -4.6859e+1 # -Range: 0-200 Tb - Tb +3.0000 H+ +0.7500 O2 = + 1.0000 Tb+++ + 1.5000 H2O - log_k 181.4170 - -delta_H -1117.97 kJ/mol # Calculated enthalpy of reaction Tb + Tb + 3 H+ + 0.75 O2 = Tb+3 + 1.5 H2O + log_k 181.417 + -delta_H -1117.97 kJ/mol # Calculated enthalpy of reaction Tb # Enthalpy of formation: 0 kJ/mol - -analytic -5.2354e+001 -2.6920e-002 5.8391e+004 1.8555e+001 9.1115e+002 + -analytic -5.2354e+1 -2.692e-2 5.8391e+4 1.8555e+1 9.1115e+2 # -Range: 0-300 Tb(OH)3 - Tb(OH)3 +3.0000 H+ = + 1.0000 Tb+++ + 3.0000 H2O - log_k 15.6852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3 + Tb(OH)3 + 3 H+ = Tb+3 + 3 H2O + log_k 15.6852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3 # Enthalpy of formation: 0 kcal/mol Tb(OH)3(am) - Tb(OH)3 +3.0000 H+ = + 1.0000 Tb+++ + 3.0000 H2O - log_k 18.7852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3(am) + Tb(OH)3 + 3 H+ = Tb+3 + 3 H2O + log_k 18.7852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3(am) # Enthalpy of formation: 0 kcal/mol Tb2(CO3)3 - Tb2(CO3)3 +3.0000 H+ = + 2.0000 Tb+++ + 3.0000 HCO3- - log_k -3.2136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb2(CO3)3 + Tb2(CO3)3 + 3 H+ = 2 Tb+3 + 3 HCO3- + log_k -3.2136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb2(CO3)3 # Enthalpy of formation: 0 kcal/mol Tb2O3 - Tb2O3 +6.0000 H+ = + 2.0000 Tb+++ + 3.0000 H2O - log_k 47.1000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb2O3 + Tb2O3 + 6 H+ = 2 Tb+3 + 3 H2O + log_k 47.1 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb2O3 # Enthalpy of formation: 0 kcal/mol TbF3:.5H2O - TbF3:.5H2O = + 0.5000 H2O + 1.0000 Tb+++ + 3.0000 F- - log_k -16.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction TbF3:.5H2O + TbF3:.5H2O = 0.5 H2O + Tb+3 + 3 F- + log_k -16.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction TbF3:.5H2O # Enthalpy of formation: 0 kcal/mol TbPO4:10H2O - TbPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Tb+++ + 10.0000 H2O - log_k -11.9782 - -delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4:10H2O + TbPO4:10H2O + H+ = HPO4-2 + Tb+3 + 10 H2O + log_k -11.9782 + -delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4:10H2O # Enthalpy of formation: 0 kcal/mol Tc - Tc +1.7500 O2 +0.5000 H2O = + 1.0000 H+ + 1.0000 TcO4- - log_k 93.5811 - -delta_H -552.116 kJ/mol # Calculated enthalpy of reaction Tc + Tc + 1.75 O2 + 0.5 H2O = H+ + TcO4- + log_k 93.5811 + -delta_H -552.116 kJ/mol # Calculated enthalpy of reaction Tc # Enthalpy of formation: 0 kJ/mol - -analytic 2.2670e+001 -1.2050e-002 3.0174e+004 -8.4053e+000 -5.2577e+005 + -analytic 2.267e+1 -1.205e-2 3.0174e+4 -8.4053e+0 -5.2577e+5 # -Range: 0-300 Tc(OH)2 - Tc(OH)2 +3.0000 H+ +0.2500 O2 = + 1.0000 Tc+++ + 2.5000 H2O - log_k 5.2714 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)2 + Tc(OH)2 + 3 H+ + 0.25 O2 = Tc+3 + 2.5 H2O + log_k 5.2714 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)2 # Enthalpy of formation: 0 kcal/mol Tc(OH)3 - Tc(OH)3 +3.0000 H+ = + 1.0000 Tc+++ + 3.0000 H2O - log_k -9.2425 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)3 + Tc(OH)3 + 3 H+ = Tc+3 + 3 H2O + log_k -9.2425 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)3 # Enthalpy of formation: 0 kcal/mol Tc2O7 - Tc2O7 +1.0000 H2O = + 2.0000 H+ + 2.0000 TcO4- - log_k 13.1077 - -delta_H -26.5357 kJ/mol # Calculated enthalpy of reaction Tc2O7 + Tc2O7 + H2O = 2 H+ + 2 TcO4- + log_k 13.1077 + -delta_H -26.5357 kJ/mol # Calculated enthalpy of reaction Tc2O7 # Enthalpy of formation: -1120.16 kJ/mol - -analytic 8.7535e+001 1.5366e-002 -1.1919e+003 -3.0317e+001 -2.0271e+001 + -analytic 8.7535e+1 1.5366e-2 -1.1919e+3 -3.0317e+1 -2.0271e+1 # -Range: 0-200 Tc2S7 - Tc2S7 +8.0000 H2O = + 2.0000 TcO4- + 7.0000 HS- + 9.0000 H+ - log_k -230.2410 - -delta_H 1356.41 kJ/mol # Calculated enthalpy of reaction Tc2S7 + Tc2S7 + 8 H2O = 2 TcO4- + 7 HS- + 9 H+ + log_k -230.241 + -delta_H 1356.41 kJ/mol # Calculated enthalpy of reaction Tc2S7 # Enthalpy of formation: -615 kJ/mol - -analytic 2.4560e+002 -4.3355e-002 -8.4192e+004 -7.2967e+001 -1.4298e+003 + -analytic 2.456e+2 -4.3355e-2 -8.4192e+4 -7.2967e+1 -1.4298e+3 # -Range: 0-200 Tc3O4 - Tc3O4 +9.0000 H+ +0.2500 O2 = + 3.0000 Tc+++ + 4.5000 H2O - log_k -19.2271 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tc3O4 + Tc3O4 + 9 H+ + 0.25 O2 = 3 Tc+3 + 4.5 H2O + log_k -19.2271 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc3O4 # Enthalpy of formation: 0 kcal/mol Tc4O7 - Tc4O7 +10.0000 H+ = + 2.0000 Tc+++ + 2.0000 TcO++ + 5.0000 H2O - log_k -26.0149 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tc4O7 + Tc4O7 + 10 H+ = 2 Tc+3 + 2 TcO+2 + 5 H2O + log_k -26.0149 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc4O7 # Enthalpy of formation: 0 kcal/mol TcO2:2H2O(am) - TcO2:2H2O +2.0000 H+ = + 1.0000 TcO++ + 3.0000 H2O - log_k -4.2319 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcO2:2H2O(am) + TcO2:2H2O + 2 H+ = TcO+2 + 3 H2O + log_k -4.2319 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO2:2H2O(am) # Enthalpy of formation: 0 kcal/mol TcO3 - TcO3 +1.0000 H2O = + 1.0000 TcO4-- + 2.0000 H+ - log_k -23.1483 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcO3 + TcO3 + H2O = TcO4-2 + 2 H+ + log_k -23.1483 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO3 # Enthalpy of formation: -540 kJ/mol TcOH - TcOH +3.0000 H+ +0.5000 O2 = + 1.0000 Tc+++ + 2.0000 H2O - log_k 24.9009 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcOH + TcOH + 3 H+ + 0.5 O2 = Tc+3 + 2 H2O + log_k 24.9009 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcOH # Enthalpy of formation: 0 kcal/mol TcS2 - TcS2 +1.0000 H2O = + 1.0000 TcO++ + 2.0000 HS- - log_k -65.9742 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcS2 + TcS2 + H2O = TcO+2 + 2 HS- + log_k -65.9742 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcS2 # Enthalpy of formation: -224 kJ/mol TcS3 - TcS3 +4.0000 H2O = + 1.0000 TcO4-- + 3.0000 HS- + 5.0000 H+ - log_k -119.5008 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcS3 + TcS3 + 4 H2O = TcO4-2 + 3 HS- + 5 H+ + log_k -119.5008 + -delta_H 0 # Not possible to calculate enthalpy of reaction TcS3 # Enthalpy of formation: -276 kJ/mol Tenorite - CuO +2.0000 H+ = + 1.0000 Cu++ + 1.0000 H2O - log_k 7.6560 - -delta_H -64.5047 kJ/mol # Calculated enthalpy of reaction Tenorite + CuO + 2 H+ = Cu+2 + H2O + log_k 7.656 + -delta_H -64.5047 kJ/mol # Calculated enthalpy of reaction Tenorite # Enthalpy of formation: -37.2 kcal/mol - -analytic -8.9899e+001 -1.8886e-002 6.0346e+003 3.3517e+001 9.4191e+001 + -analytic -8.9899e+1 -1.8886e-2 6.0346e+3 3.3517e+1 9.4191e+1 # -Range: 0-300 Tephroite - Mn2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Mn++ - log_k 23.0781 - -delta_H -160.1 kJ/mol # Calculated enthalpy of reaction Tephroite + Mn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mn+2 + log_k 23.0781 + -delta_H -160.1 kJ/mol # Calculated enthalpy of reaction Tephroite # Enthalpy of formation: -1730.47 kJ/mol - -analytic -3.2440e+001 -1.1023e-002 8.8910e+003 1.1691e+001 1.3875e+002 + -analytic -3.244e+1 -1.1023e-2 8.891e+3 1.1691e+1 1.3875e+2 # -Range: 0-300 Th - Th +4.0000 H+ +1.0000 O2 = + 1.0000 Th++++ + 2.0000 H2O - log_k 209.6028 - -delta_H -1328.56 kJ/mol # Calculated enthalpy of reaction Th + Th + 4 H+ + O2 = Th+4 + 2 H2O + log_k 209.6028 + -delta_H -1328.56 kJ/mol # Calculated enthalpy of reaction Th # Enthalpy of formation: 0 kJ/mol - -analytic -2.8256e+001 -1.1963e-002 6.8870e+004 4.2068e+000 1.0747e+003 + -analytic -2.8256e+1 -1.1963e-2 6.887e+4 4.2068e+0 1.0747e+3 # -Range: 0-300 Th(NO3)4:5H2O - Th(NO3)4:5H2O = + 1.0000 Th++++ + 4.0000 NO3- + 5.0000 H2O - log_k 1.7789 - -delta_H -18.1066 kJ/mol # Calculated enthalpy of reaction Th(NO3)4:5H2O + Th(NO3)4:5H2O = Th+4 + 4 NO3- + 5 H2O + log_k 1.7789 + -delta_H -18.1066 kJ/mol # Calculated enthalpy of reaction Th(NO3)4:5H2O # Enthalpy of formation: -3007.35 kJ/mol - -analytic -1.2480e+002 -2.0405e-002 5.1601e+003 4.6613e+001 8.7669e+001 + -analytic -1.248e+2 -2.0405e-2 5.1601e+3 4.6613e+1 8.7669e+1 # -Range: 0-200 Th(OH)4 - Th(OH)4 +4.0000 H+ = + 1.0000 Th++++ + 4.0000 H2O - log_k 9.6543 - -delta_H -140.336 kJ/mol # Calculated enthalpy of reaction Th(OH)4 + Th(OH)4 + 4 H+ = Th+4 + 4 H2O + log_k 9.6543 + -delta_H -140.336 kJ/mol # Calculated enthalpy of reaction Th(OH)4 # Enthalpy of formation: -423.527 kcal/mol - -analytic -1.4031e+002 -9.2493e-003 1.2345e+004 4.4990e+001 2.0968e+002 + -analytic -1.4031e+2 -9.2493e-3 1.2345e+4 4.499e+1 2.0968e+2 # -Range: 0-200 Th(SO4)2 - Th(SO4)2 = + 1.0000 Th++++ + 2.0000 SO4-- - log_k -20.3006 - -delta_H -46.1064 kJ/mol # Calculated enthalpy of reaction Th(SO4)2 + Th(SO4)2 = Th+4 + 2 SO4-2 + log_k -20.3006 + -delta_H -46.1064 kJ/mol # Calculated enthalpy of reaction Th(SO4)2 # Enthalpy of formation: -2542.12 kJ/mol - -analytic -8.4525e+000 -3.5442e-002 0.0000e+000 0.0000e+000 -1.1540e+005 + -analytic -8.4525e+0 -3.5442e-2 0e+0 0e+0 -1.154e+5 # -Range: 0-200 Th2S3 - Th2S3 +5.0000 H+ +0.5000 O2 = + 1.0000 H2O + 2.0000 Th++++ + 3.0000 HS- - log_k 95.2290 - -delta_H -783.243 kJ/mol # Calculated enthalpy of reaction Th2S3 + Th2S3 + 5 H+ + 0.5 O2 = H2O + 2 Th+4 + 3 HS- + log_k 95.229 + -delta_H -783.243 kJ/mol # Calculated enthalpy of reaction Th2S3 # Enthalpy of formation: -1082.89 kJ/mol - -analytic -3.2969e+002 -1.1090e-001 4.6877e+004 1.2152e+002 7.3157e+002 + -analytic -3.2969e+2 -1.109e-1 4.6877e+4 1.2152e+2 7.3157e+2 # -Range: 0-300 Th2Se3 - Th2Se3 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 2.0000 Th++++ + 3.0000 Se-- - log_k 59.1655 - -delta_H 0 # Not possible to calculate enthalpy of reaction Th2Se3 + Th2Se3 + 2 H+ + 0.5 O2 = H2O + 2 Th+4 + 3 Se-2 + log_k 59.1655 + -delta_H 0 # Not possible to calculate enthalpy of reaction Th2Se3 # Enthalpy of formation: -224 kcal/mol - -analytic -1.0083e+001 6.0240e-003 3.4039e+004 -1.8884e+001 5.7804e+002 + -analytic -1.0083e+1 6.024e-3 3.4039e+4 -1.8884e+1 5.7804e+2 # -Range: 0-200 Th7S12 - Th7S12 +16.0000 H+ +1.0000 O2 = + 2.0000 H2O + 7.0000 Th++++ + 12.0000 HS- - log_k 204.0740 - -delta_H -1999.4 kJ/mol # Calculated enthalpy of reaction Th7S12 + Th7S12 + 16 H+ + O2 = 2 H2O + 7 Th+4 + 12 HS- + log_k 204.074 + -delta_H -1999.4 kJ/mol # Calculated enthalpy of reaction Th7S12 # Enthalpy of formation: -4136.58 kJ/mol - -analytic -2.1309e+002 -1.4149e-001 9.8550e+004 5.2042e+001 1.6736e+003 + -analytic -2.1309e+2 -1.4149e-1 9.855e+4 5.2042e+1 1.6736e+3 # -Range: 0-200 ThBr4 - ThBr4 = + 1.0000 Th++++ + 4.0000 Br- - log_k 34.0803 - -delta_H -290.23 kJ/mol # Calculated enthalpy of reaction ThBr4 + ThBr4 = Th+4 + 4 Br- + log_k 34.0803 + -delta_H -290.23 kJ/mol # Calculated enthalpy of reaction ThBr4 # Enthalpy of formation: -964.803 kJ/mol - -analytic 2.9902e+001 -3.3109e-002 1.0988e+004 -9.2209e+000 1.8657e+002 + -analytic 2.9902e+1 -3.3109e-2 1.0988e+4 -9.2209e+0 1.8657e+2 # -Range: 0-200 ThCl4 - ThCl4 = + 1.0000 Th++++ + 4.0000 Cl- - log_k 23.8491 - -delta_H -251.094 kJ/mol # Calculated enthalpy of reaction ThCl4 + ThCl4 = Th+4 + 4 Cl- + log_k 23.8491 + -delta_H -251.094 kJ/mol # Calculated enthalpy of reaction ThCl4 # Enthalpy of formation: -283.519 kcal/mol - -analytic -5.9340e+000 -4.1640e-002 9.8623e+003 3.6804e+000 1.6748e+002 + -analytic -5.934e+0 -4.164e-2 9.8623e+3 3.6804e+0 1.6748e+2 # -Range: 0-200 ThF4 - ThF4 = + 1.0000 Th++++ + 4.0000 F- - log_k -29.9946 - -delta_H -12.6733 kJ/mol # Calculated enthalpy of reaction ThF4 + ThF4 = Th+4 + 4 F- + log_k -29.9946 + -delta_H -12.6733 kJ/mol # Calculated enthalpy of reaction ThF4 # Enthalpy of formation: -501.371 kcal/mol - -analytic -4.2622e+002 -1.4222e-001 9.4201e+003 1.6446e+002 1.4712e+002 + -analytic -4.2622e+2 -1.4222e-1 9.4201e+3 1.6446e+2 1.4712e+2 # -Range: 0-300 ThF4:2.5H2O - ThF4:2.5H2O = + 1.0000 Th++++ + 2.5000 H2O + 4.0000 F- - log_k -31.8568 - -delta_H 22.6696 kJ/mol # Calculated enthalpy of reaction ThF4:2.5H2O + ThF4:2.5H2O = Th+4 + 2.5 H2O + 4 F- + log_k -31.8568 + -delta_H 22.6696 kJ/mol # Calculated enthalpy of reaction ThF4:2.5H2O # Enthalpy of formation: -2847.68 kJ/mol - -analytic -1.1284e+002 -4.5422e-002 -2.5781e+002 3.8547e+001 -4.3396e+000 + -analytic -1.1284e+2 -4.5422e-2 -2.5781e+2 3.8547e+1 -4.3396e+0 # -Range: 0-200 ThI4 - ThI4 = + 1.0000 Th++++ + 4.0000 I- - log_k 45.1997 - -delta_H -332.818 kJ/mol # Calculated enthalpy of reaction ThI4 + ThI4 = Th+4 + 4 I- + log_k 45.1997 + -delta_H -332.818 kJ/mol # Calculated enthalpy of reaction ThI4 # Enthalpy of formation: -663.811 kJ/mol - -analytic 1.4224e+000 -4.0379e-002 1.4193e+004 3.3137e+000 2.4102e+002 + -analytic 1.4224e+0 -4.0379e-2 1.4193e+4 3.3137e+0 2.4102e+2 # -Range: 0-200 ThS - ThS +3.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 HS- + 1.0000 Th++++ - log_k 96.0395 - -delta_H -669.906 kJ/mol # Calculated enthalpy of reaction ThS + ThS + 3 H+ + 0.5 O2 = H2O + HS- + Th+4 + log_k 96.0395 + -delta_H -669.906 kJ/mol # Calculated enthalpy of reaction ThS # Enthalpy of formation: -394.993 kJ/mol - -analytic -1.3919e+001 -1.2372e-002 3.3883e+004 0.0000e+000 0.0000e+000 + -analytic -1.3919e+1 -1.2372e-2 3.3883e+4 0e+0 0e+0 # -Range: 0-200 ThS2 - ThS2 +2.0000 H+ = + 1.0000 Th++++ + 2.0000 HS- - log_k 10.7872 - -delta_H -175.369 kJ/mol # Calculated enthalpy of reaction ThS2 + ThS2 + 2 H+ = Th+4 + 2 HS- + log_k 10.7872 + -delta_H -175.369 kJ/mol # Calculated enthalpy of reaction ThS2 # Enthalpy of formation: -625.867 kJ/mol - -analytic -3.7691e+001 -2.3714e-002 8.4673e+003 1.0970e+001 1.4380e+002 + -analytic -3.7691e+1 -2.3714e-2 8.4673e+3 1.097e+1 1.438e+2 # -Range: 0-200 Thenardite - Na2SO4 = + 1.0000 SO4-- + 2.0000 Na+ - log_k -0.3091 - -delta_H -2.33394 kJ/mol # Calculated enthalpy of reaction Thenardite + Na2SO4 = SO4-2 + 2 Na+ + log_k -0.3091 + -delta_H -2.33394 kJ/mol # Calculated enthalpy of reaction Thenardite # Enthalpy of formation: -1387.87 kJ/mol - -analytic -2.1202e+002 -7.1613e-002 5.1083e+003 8.7244e+001 7.9773e+001 + -analytic -2.1202e+2 -7.1613e-2 5.1083e+3 8.7244e+1 7.9773e+1 # -Range: 0-300 Thermonatrite - Na2CO3:H2O +1.0000 H+ = + 1.0000 H2O + 1.0000 HCO3- + 2.0000 Na+ - log_k 10.9623 - -delta_H -27.5869 kJ/mol # Calculated enthalpy of reaction Thermonatrite + Na2CO3:H2O + H+ = H2O + HCO3- + 2 Na+ + log_k 10.9623 + -delta_H -27.5869 kJ/mol # Calculated enthalpy of reaction Thermonatrite # Enthalpy of formation: -1428.78 kJ/mol - -analytic -1.4030e+002 -3.5263e-002 5.7840e+003 5.7528e+001 9.0295e+001 + -analytic -1.403e+2 -3.5263e-2 5.784e+3 5.7528e+1 9.0295e+1 # -Range: 0-300 Thorianite - ThO2 +4.0000 H+ = + 1.0000 Th++++ + 2.0000 H2O - log_k 1.8624 - -delta_H -114.296 kJ/mol # Calculated enthalpy of reaction Thorianite + ThO2 + 4 H+ = Th+4 + 2 H2O + log_k 1.8624 + -delta_H -114.296 kJ/mol # Calculated enthalpy of reaction Thorianite # Enthalpy of formation: -1226.4 kJ/mol - -analytic -1.4249e+001 -2.4645e-003 4.3110e+003 -1.6605e-002 2.1598e+005 + -analytic -1.4249e+1 -2.4645e-3 4.311e+3 -1.6605e-2 2.1598e+5 # -Range: 0-300 Ti - Ti +2.0000 H2O +1.0000 O2 = + 1.0000 Ti(OH)4 - log_k 149.2978 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ti + Ti + 2 H2O + O2 = Ti(OH)4 + log_k 149.2978 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti # Enthalpy of formation: 0 kJ/mol Ti2O3 - Ti2O3 +4.0000 H2O +0.5000 O2 = + 2.0000 Ti(OH)4 - log_k 42.9866 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ti2O3 + Ti2O3 + 4 H2O + 0.5 O2 = 2 Ti(OH)4 + log_k 42.9866 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti2O3 # Enthalpy of formation: -1520.78 kJ/mol Ti3O5 - Ti3O5 +6.0000 H2O +0.5000 O2 = + 3.0000 Ti(OH)4 - log_k 34.6557 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ti3O5 + Ti3O5 + 6 H2O + 0.5 O2 = 3 Ti(OH)4 + log_k 34.6557 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti3O5 # Enthalpy of formation: -2459.24 kJ/mol TiB2 - TiB2 +5.0000 H2O +2.5000 O2 = + 1.0000 Ti(OH)4 + 2.0000 B(OH)3 - log_k 312.4194 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiB2 + TiB2 + 5 H2O + 2.5 O2 = Ti(OH)4 + 2 B(OH)3 + log_k 312.4194 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiB2 # Enthalpy of formation: -323.883 kJ/mol TiBr3 - TiBr3 +3.5000 H2O +0.2500 O2 = + 1.0000 Ti(OH)4 + 3.0000 Br- + 3.0000 H+ - log_k 47.7190 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr3 + TiBr3 + 3.5 H2O + 0.25 O2 = Ti(OH)4 + 3 Br- + 3 H+ + log_k 47.719 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr3 # Enthalpy of formation: -548.378 kJ/mol TiBr4 - TiBr4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 Br- + 4.0000 H+ - log_k 32.9379 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4 + TiBr4 + 4 H2O = Ti(OH)4 + 4 Br- + 4 H+ + log_k 32.9379 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4 # Enthalpy of formation: -616.822 kJ/mol TiC - TiC +3.0000 H2O +2.0000 O2 = + 1.0000 H+ + 1.0000 HCO3- + 1.0000 Ti(OH)4 - log_k 181.8139 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiC + TiC + 3 H2O + 2 O2 = H+ + HCO3- + Ti(OH)4 + log_k 181.8139 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiC # Enthalpy of formation: -184.346 kJ/mol TiCl2 - TiCl2 +3.0000 H2O +0.5000 O2 = + 1.0000 Ti(OH)4 + 2.0000 Cl- + 2.0000 H+ - log_k 70.9386 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl2 + TiCl2 + 3 H2O + 0.5 O2 = Ti(OH)4 + 2 Cl- + 2 H+ + log_k 70.9386 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl2 # Enthalpy of formation: -514.012 kJ/mol TiCl3 - TiCl3 +3.5000 H2O +0.2500 O2 = + 1.0000 Ti(OH)4 + 3.0000 Cl- + 3.0000 H+ - log_k 39.3099 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl3 + TiCl3 + 3.5 H2O + 0.25 O2 = Ti(OH)4 + 3 Cl- + 3 H+ + log_k 39.3099 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl3 # Enthalpy of formation: -720.775 kJ/mol TiF4(am) - TiF4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 F- + 4.0000 H+ - log_k -12.4409 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiF4(am) + TiF4 + 4 H2O = Ti(OH)4 + 4 F- + 4 H+ + log_k -12.4409 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiF4(am) # Enthalpy of formation: -1649.44 kJ/mol TiI4 - TiI4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 H+ + 4.0000 I- - log_k 34.5968 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiI4 + TiI4 + 4 H2O = Ti(OH)4 + 4 H+ + 4 I- + log_k 34.5968 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiI4 # Enthalpy of formation: -375.555 kJ/mol TiN - TiN +3.5000 H2O +0.2500 O2 = + 1.0000 NH3 + 1.0000 Ti(OH)4 - log_k 35.2344 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiN + TiN + 3.5 H2O + 0.25 O2 = NH3 + Ti(OH)4 + log_k 35.2344 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiN # Enthalpy of formation: -338.304 kJ/mol TiO(alpha) - TiO +2.0000 H2O +0.5000 O2 = + 1.0000 Ti(OH)4 - log_k 61.1282 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiO(alpha) + TiO + 2 H2O + 0.5 O2 = Ti(OH)4 + log_k 61.1282 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiO(alpha) # Enthalpy of formation: -519.835 kJ/mol Tiemannite - HgSe = + 1.0000 Hg++ + 1.0000 Se-- - log_k -58.2188 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tiemannite + HgSe = Hg+2 + Se-2 + log_k -58.2188 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tiemannite # Enthalpy of formation: -10.4 kcal/mol - -analytic -5.7618e+001 -1.3891e-002 -1.3223e+004 1.9351e+001 -2.0632e+002 + -analytic -5.7618e+1 -1.3891e-2 -1.3223e+4 1.9351e+1 -2.0632e+2 # -Range: 0-300 Titanite - CaTiSiO5 +2.0000 H+ +1.0000 H2O = + 1.0000 Ca++ + 1.0000 SiO2 + 1.0000 Ti(OH)4 - log_k 719.5839 - -delta_H 0 # Not possible to calculate enthalpy of reaction Titanite + CaTiSiO5 + 2 H+ + H2O = Ca+2 + SiO2 + Ti(OH)4 + log_k 719.5839 + -delta_H 0 # Not possible to calculate enthalpy of reaction Titanite # Enthalpy of formation: 0 kcal/mol Tl - Tl +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Tl+ - log_k 27.1743 - -delta_H -134.53 kJ/mol # Calculated enthalpy of reaction Tl + Tl + H+ + 0.25 O2 = 0.5 H2O + Tl+ + log_k 27.1743 + -delta_H -134.53 kJ/mol # Calculated enthalpy of reaction Tl # Enthalpy of formation: 0 kJ/mol - -analytic -3.7066e+001 -7.8341e-003 9.4594e+003 1.4896e+001 -1.7904e+005 + -analytic -3.7066e+1 -7.8341e-3 9.4594e+3 1.4896e+1 -1.7904e+5 # -Range: 0-300 Tm - Tm +3.0000 H+ +0.7500 O2 = + 1.0000 Tm+++ + 1.5000 H2O - log_k 181.7102 - -delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Tm + Tm + 3 H+ + 0.75 O2 = Tm+3 + 1.5 H2O + log_k 181.7102 + -delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Tm # Enthalpy of formation: 0 kJ/mol - -analytic -6.7440e+001 -2.8476e-002 5.9332e+004 2.3715e+001 -5.9611e+003 + -analytic -6.744e+1 -2.8476e-2 5.9332e+4 2.3715e+1 -5.9611e+3 # -Range: 0-300 Tm(OH)3 - Tm(OH)3 +3.0000 H+ = + 1.0000 Tm+++ + 3.0000 H2O - log_k 14.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3 + Tm(OH)3 + 3 H+ = Tm+3 + 3 H2O + log_k 14.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3 # Enthalpy of formation: 0 kcal/mol Tm(OH)3(am) - Tm(OH)3 +3.0000 H+ = + 1.0000 Tm+++ + 3.0000 H2O - log_k 17.2852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3(am) + Tm(OH)3 + 3 H+ = Tm+3 + 3 H2O + log_k 17.2852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3(am) # Enthalpy of formation: 0 kcal/mol Tm2(CO3)3 - Tm2(CO3)3 +3.0000 H+ = + 2.0000 Tm+++ + 3.0000 HCO3- - log_k -2.4136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm2(CO3)3 + Tm2(CO3)3 + 3 H+ = 2 Tm+3 + 3 HCO3- + log_k -2.4136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm2(CO3)3 # Enthalpy of formation: 0 kcal/mol Tm2O3 - Tm2O3 +6.0000 H+ = + 2.0000 Tm+++ + 3.0000 H2O - log_k 44.7000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm2O3 + Tm2O3 + 6 H+ = 2 Tm+3 + 3 H2O + log_k 44.7 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm2O3 # Enthalpy of formation: 0 kcal/mol TmF3:.5H2O - TmF3:.5H2O = + 0.5000 H2O + 1.0000 Tm+++ + 3.0000 F- - log_k -16.2000 - -delta_H 0 # Not possible to calculate enthalpy of reaction TmF3:.5H2O + TmF3:.5H2O = 0.5 H2O + Tm+3 + 3 F- + log_k -16.2 + -delta_H 0 # Not possible to calculate enthalpy of reaction TmF3:.5H2O # Enthalpy of formation: 0 kcal/mol TmPO4:10H2O - TmPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Tm+++ + 10.0000 H2O - log_k -11.8782 - -delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4:10H2O + TmPO4:10H2O + H+ = HPO4-2 + Tm+3 + 10 H2O + log_k -11.8782 + -delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4:10H2O # Enthalpy of formation: 0 kcal/mol Tobermorite-11A - Ca5Si6H11O22.5 +10.0000 H+ = + 5.0000 Ca++ + 6.0000 SiO2 + 10.5000 H2O - log_k 65.6121 - -delta_H -286.861 kJ/mol # Calculated enthalpy of reaction Tobermorite-11A + Ca5Si6H11O22.5 + 10 H+ = 5 Ca+2 + 6 SiO2 + 10.5 H2O + log_k 65.6121 + -delta_H -286.861 kJ/mol # Calculated enthalpy of reaction Tobermorite-11A # Enthalpy of formation: -2556.42 kcal/mol - -analytic 7.9123e+001 3.9150e-002 2.9429e+004 -3.9191e+001 -2.4122e+006 + -analytic 7.9123e+1 3.915e-2 2.9429e+4 -3.9191e+1 -2.4122e+6 # -Range: 0-300 Tobermorite-14A - Ca5Si6H21O27.5 +10.0000 H+ = + 5.0000 Ca++ + 6.0000 SiO2 + 15.5000 H2O - log_k 63.8445 - -delta_H -230.959 kJ/mol # Calculated enthalpy of reaction Tobermorite-14A + Ca5Si6H21O27.5 + 10 H+ = 5 Ca+2 + 6 SiO2 + 15.5 H2O + log_k 63.8445 + -delta_H -230.959 kJ/mol # Calculated enthalpy of reaction Tobermorite-14A # Enthalpy of formation: -2911.36 kcal/mol - -analytic -2.0789e+002 5.2472e-003 3.9698e+004 6.7797e+001 -2.7532e+006 + -analytic -2.0789e+2 5.2472e-3 3.9698e+4 6.7797e+1 -2.7532e+6 # -Range: 0-300 Tobermorite-9A - Ca5Si6H6O20 +10.0000 H+ = + 5.0000 Ca++ + 6.0000 SiO2 + 8.0000 H2O - log_k 69.0798 - -delta_H -329.557 kJ/mol # Calculated enthalpy of reaction Tobermorite-9A + Ca5Si6H6O20 + 10 H+ = 5 Ca+2 + 6 SiO2 + 8 H2O + log_k 69.0798 + -delta_H -329.557 kJ/mol # Calculated enthalpy of reaction Tobermorite-9A # Enthalpy of formation: -2375.42 kcal/mol - -analytic -6.3384e+001 1.1722e-002 3.8954e+004 1.2268e+001 -2.8681e+006 + -analytic -6.3384e+1 1.1722e-2 3.8954e+4 1.2268e+1 -2.8681e+6 # -Range: 0-300 Todorokite - Mn7O12:3H2O +16.0000 H+ = + 1.0000 MnO4-- + 6.0000 Mn+++ + 11.0000 H2O - log_k -45.8241 - -delta_H 0 # Not possible to calculate enthalpy of reaction Todorokite + Mn7O12:3H2O + 16 H+ = MnO4-2 + 6 Mn+3 + 11 H2O + log_k -45.8241 + -delta_H 0 # Not possible to calculate enthalpy of reaction Todorokite # Enthalpy of formation: 0 kcal/mol Torbernite - Cu(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Cu++ + 2.0000 HPO4-- + 2.0000 UO2++ - log_k -20.3225 - -delta_H -97.4022 kJ/mol # Calculated enthalpy of reaction Torbernite + Cu(UO2)2(PO4)2 + 2 H+ = Cu+2 + 2 HPO4-2 + 2 UO2+2 + log_k -20.3225 + -delta_H -97.4022 kJ/mol # Calculated enthalpy of reaction Torbernite # Enthalpy of formation: -1065.74 kcal/mol - -analytic -6.7128e+001 -4.5878e-002 3.5071e+003 1.9682e+001 5.9579e+001 + -analytic -6.7128e+1 -4.5878e-2 3.5071e+3 1.9682e+1 5.9579e+1 # -Range: 0-200 Tremolite - Ca2Mg5Si8O22(OH)2 +14.0000 H+ = + 2.0000 Ca++ + 5.0000 Mg++ + 8.0000 H2O + 8.0000 SiO2 - log_k 61.2367 - -delta_H -406.404 kJ/mol # Calculated enthalpy of reaction Tremolite + Ca2Mg5Si8O22(OH)2 + 14 H+ = 2 Ca+2 + 5 Mg+2 + 8 H2O + 8 SiO2 + log_k 61.2367 + -delta_H -406.404 kJ/mol # Calculated enthalpy of reaction Tremolite # Enthalpy of formation: -2944.04 kcal/mol - -analytic 8.5291e+001 4.6337e-002 3.9465e+004 -5.4414e+001 -3.1913e+006 + -analytic 8.5291e+1 4.6337e-2 3.9465e+4 -5.4414e+1 -3.1913e+6 # -Range: 0-300 Trevorite - NiFe2O4 +8.0000 H+ = + 1.0000 Ni++ + 2.0000 Fe+++ + 4.0000 H2O - log_k 9.7876 - -delta_H -215.338 kJ/mol # Calculated enthalpy of reaction Trevorite + NiFe2O4 + 8 H+ = Ni+2 + 2 Fe+3 + 4 H2O + log_k 9.7876 + -delta_H -215.338 kJ/mol # Calculated enthalpy of reaction Trevorite # Enthalpy of formation: -1081.15 kJ/mol - -analytic -1.4322e+002 -2.9429e-002 1.4518e+004 4.5698e+001 2.4658e+002 + -analytic -1.4322e+2 -2.9429e-2 1.4518e+4 4.5698e+1 2.4658e+2 # -Range: 0-200 Tridymite - SiO2 = + 1.0000 SiO2 - log_k -3.8278 - -delta_H 31.3664 kJ/mol # Calculated enthalpy of reaction Tridymite + SiO2 = SiO2 + log_k -3.8278 + -delta_H 31.3664 kJ/mol # Calculated enthalpy of reaction Tridymite # Enthalpy of formation: -909.065 kJ/mol - -analytic 3.1594e+002 6.9315e-002 -1.1358e+004 -1.2219e+002 -1.9299e+002 + -analytic 3.1594e+2 6.9315e-2 -1.1358e+4 -1.2219e+2 -1.9299e+2 # -Range: 0-200 Troilite - FeS +1.0000 H+ = + 1.0000 Fe++ + 1.0000 HS- - log_k -3.8184 - -delta_H -7.3296 kJ/mol # Calculated enthalpy of reaction Troilite + FeS + H+ = Fe+2 + HS- + log_k -3.8184 + -delta_H -7.3296 kJ/mol # Calculated enthalpy of reaction Troilite # Enthalpy of formation: -101.036 kJ/mol - -analytic -1.6146e+002 -5.3170e-002 4.0461e+003 6.4620e+001 6.3183e+001 + -analytic -1.6146e+2 -5.317e-2 4.0461e+3 6.462e+1 6.3183e+1 # -Range: 0-300 Trona-K - K2NaH(CO3)2:2H2O +1.0000 H+ = + 1.0000 Na+ + 2.0000 H2O + 2.0000 HCO3- + 2.0000 K+ - log_k 11.5891 - -delta_H 0 # Not possible to calculate enthalpy of reaction Trona-K + K2NaH(CO3)2:2H2O + H+ = Na+ + 2 H2O + 2 HCO3- + 2 K+ + log_k 11.5891 + -delta_H 0 # Not possible to calculate enthalpy of reaction Trona-K # Enthalpy of formation: 0 kcal/mol Tsumebite - Pb2Cu(PO4)(OH)3:3H2O +4.0000 H+ = + 1.0000 Cu++ + 1.0000 HPO4-- + 2.0000 Pb++ + 6.0000 H2O - log_k 2.5318 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tsumebite + Pb2Cu(PO4)(OH)3:3H2O + 4 H+ = Cu+2 + HPO4-2 + 2 Pb+2 + 6 H2O + log_k 2.5318 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tsumebite # Enthalpy of formation: 0 kcal/mol Tyuyamunite - Ca(UO2)2(VO4)2 = + 1.0000 Ca++ + 2.0000 UO2++ + 2.0000 VO4--- - log_k -53.3757 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tyuyamunite + Ca(UO2)2(VO4)2 = Ca+2 + 2 UO2+2 + 2 VO4-3 + log_k -53.3757 + -delta_H 0 # Not possible to calculate enthalpy of reaction Tyuyamunite # Enthalpy of formation: -1164.52 kcal/mol U - U +2.0000 H+ +1.5000 O2 = + 1.0000 H2O + 1.0000 UO2++ - log_k 212.7800 - -delta_H -1286.64 kJ/mol # Calculated enthalpy of reaction U + U + 2 H+ + 1.5 O2 = H2O + UO2+2 + log_k 212.78 + -delta_H -1286.64 kJ/mol # Calculated enthalpy of reaction U # Enthalpy of formation: 0 kJ/mol - -analytic -2.4912e+002 -4.7104e-002 8.1115e+004 8.7008e+001 -1.0158e+006 + -analytic -2.4912e+2 -4.7104e-2 8.1115e+4 8.7008e+1 -1.0158e+6 # -Range: 0-300 U(CO3)2 - U(CO3)2 +2.0000 H+ = + 1.0000 U++++ + 2.0000 HCO3- - log_k 7.5227 - -delta_H -170.691 kJ/mol # Calculated enthalpy of reaction U(CO3)2 + U(CO3)2 + 2 H+ = U+4 + 2 HCO3- + log_k 7.5227 + -delta_H -170.691 kJ/mol # Calculated enthalpy of reaction U(CO3)2 # Enthalpy of formation: -1800.38 kJ/mol - -analytic -8.5952e+001 -2.5086e-002 1.0177e+004 2.7002e+001 1.7285e+002 + -analytic -8.5952e+1 -2.5086e-2 1.0177e+4 2.7002e+1 1.7285e+2 # -Range: 0-200 U(HPO4)2:4H2O - U(HPO4)2:4H2O = + 1.0000 U++++ + 2.0000 HPO4-- + 4.0000 H2O - log_k -32.8650 - -delta_H 16.1008 kJ/mol # Calculated enthalpy of reaction U(HPO4)2:4H2O + U(HPO4)2:4H2O = U+4 + 2 HPO4-2 + 4 H2O + log_k -32.865 + -delta_H 16.1008 kJ/mol # Calculated enthalpy of reaction U(HPO4)2:4H2O # Enthalpy of formation: -4334.82 kJ/mol - -analytic -3.8694e+002 -1.3874e-001 6.4882e+003 1.5099e+002 1.0136e+002 + -analytic -3.8694e+2 -1.3874e-1 6.4882e+3 1.5099e+2 1.0136e+2 # -Range: 0-300 U(OH)2SO4 - U(OH)2SO4 +2.0000 H+ = + 1.0000 SO4-- + 1.0000 U++++ + 2.0000 H2O - log_k -3.0731 - -delta_H 0 # Not possible to calculate enthalpy of reaction U(OH)2SO4 + U(OH)2SO4 + 2 H+ = SO4-2 + U+4 + 2 H2O + log_k -3.0731 + -delta_H 0 # Not possible to calculate enthalpy of reaction U(OH)2SO4 # Enthalpy of formation: 0 kcal/mol U(SO3)2 - U(SO3)2 = + 1.0000 U++++ + 2.0000 SO3-- - log_k -36.7499 - -delta_H 20.7008 kJ/mol # Calculated enthalpy of reaction U(SO3)2 + U(SO3)2 = U+4 + 2 SO3-2 + log_k -36.7499 + -delta_H 20.7008 kJ/mol # Calculated enthalpy of reaction U(SO3)2 # Enthalpy of formation: -1883 kJ/mol - -analytic 5.8113e+001 -2.9981e-002 -7.0503e+003 -2.5175e+001 -1.1974e+002 + -analytic 5.8113e+1 -2.9981e-2 -7.0503e+3 -2.5175e+1 -1.1974e+2 # -Range: 0-200 U(SO4)2 - U(SO4)2 = + 1.0000 U++++ + 2.0000 SO4-- - log_k -11.5178 - -delta_H -100.803 kJ/mol # Calculated enthalpy of reaction U(SO4)2 + U(SO4)2 = U+4 + 2 SO4-2 + log_k -11.5178 + -delta_H -100.803 kJ/mol # Calculated enthalpy of reaction U(SO4)2 # Enthalpy of formation: -2309.6 kJ/mol - -analytic 3.2215e+001 -2.8662e-002 7.1066e+002 -1.5190e+001 1.2057e+001 + -analytic 3.2215e+1 -2.8662e-2 7.1066e+2 -1.519e+1 1.2057e+1 # -Range: 0-200 U(SO4)2:4H2O - U(SO4)2:4H2O = + 1.0000 U++++ + 2.0000 SO4-- + 4.0000 H2O - log_k -11.5287 - -delta_H -70.5565 kJ/mol # Calculated enthalpy of reaction U(SO4)2:4H2O + U(SO4)2:4H2O = U+4 + 2 SO4-2 + 4 H2O + log_k -11.5287 + -delta_H -70.5565 kJ/mol # Calculated enthalpy of reaction U(SO4)2:4H2O # Enthalpy of formation: -3483.2 kJ/mol - -analytic -6.9548e+001 -2.9094e-002 3.8763e+003 2.1692e+001 6.5849e+001 + -analytic -6.9548e+1 -2.9094e-2 3.8763e+3 2.1692e+1 6.5849e+1 # -Range: 0-200 U(SO4)2:8H2O - U(SO4)2:8H2O = + 1.0000 U++++ + 2.0000 SO4-- + 8.0000 H2O - log_k -12.5558 - -delta_H -34.5098 kJ/mol # Calculated enthalpy of reaction U(SO4)2:8H2O + U(SO4)2:8H2O = U+4 + 2 SO4-2 + 8 H2O + log_k -12.5558 + -delta_H -34.5098 kJ/mol # Calculated enthalpy of reaction U(SO4)2:8H2O # Enthalpy of formation: -4662.6 kJ/mol - -analytic -1.7141e+002 -2.9548e-002 6.7423e+003 5.8614e+001 1.1455e+002 + -analytic -1.7141e+2 -2.9548e-2 6.7423e+3 5.8614e+1 1.1455e+2 # -Range: 0-200 U2C3 - U2C3 +4.5000 O2 +3.0000 H+ = + 2.0000 U+++ + 3.0000 HCO3- - log_k 455.3078 - -delta_H -2810.1 kJ/mol # Calculated enthalpy of reaction U2C3 + U2C3 + 4.5 O2 + 3 H+ = 2 U+3 + 3 HCO3- + log_k 455.3078 + -delta_H -2810.1 kJ/mol # Calculated enthalpy of reaction U2C3 # Enthalpy of formation: -183.3 kJ/mol - -analytic -3.8340e+002 -1.5374e-001 1.5922e+005 1.4643e+002 -1.0584e+006 + -analytic -3.834e+2 -1.5374e-1 1.5922e+5 1.4643e+2 -1.0584e+6 # -Range: 0-300 U2F9 - U2F9 +2.0000 H2O = + 1.0000 U++++ + 1.0000 UO2+ + 4.0000 H+ + 9.0000 F- - log_k -45.5022 - -delta_H -46.8557 kJ/mol # Calculated enthalpy of reaction U2F9 + U2F9 + 2 H2O = U+4 + UO2+ + 4 H+ + 9 F- + log_k -45.5022 + -delta_H -46.8557 kJ/mol # Calculated enthalpy of reaction U2F9 # Enthalpy of formation: -4015.92 kJ/mol - -analytic -8.8191e+002 -3.0477e-001 2.0493e+004 3.4690e+002 3.2003e+002 + -analytic -8.8191e+2 -3.0477e-1 2.0493e+4 3.469e+2 3.2003e+2 # -Range: 0-300 U2O2Cl5 - U2O2Cl5 = + 1.0000 U++++ + 1.0000 UO2+ + 5.0000 Cl- - log_k 19.2752 - -delta_H -254.325 kJ/mol # Calculated enthalpy of reaction U2O2Cl5 + U2O2Cl5 = U+4 + UO2+ + 5 Cl- + log_k 19.2752 + -delta_H -254.325 kJ/mol # Calculated enthalpy of reaction U2O2Cl5 # Enthalpy of formation: -2197.4 kJ/mol - -analytic -4.3945e+002 -1.6239e-001 2.1694e+004 1.7551e+002 3.3865e+002 + -analytic -4.3945e+2 -1.6239e-1 2.1694e+4 1.7551e+2 3.3865e+2 # -Range: 0-300 U2O3F6 - U2O3F6 +1.0000 H2O = + 2.0000 H+ + 2.0000 UO2++ + 6.0000 F- - log_k -2.5066 - -delta_H -185.047 kJ/mol # Calculated enthalpy of reaction U2O3F6 + U2O3F6 + H2O = 2 H+ + 2 UO2+2 + 6 F- + log_k -2.5066 + -delta_H -185.047 kJ/mol # Calculated enthalpy of reaction U2O3F6 # Enthalpy of formation: -3579.2 kJ/mol - -analytic -3.2332e+001 -5.9519e-002 5.7857e+003 1.1372e+001 9.8260e+001 + -analytic -3.2332e+1 -5.9519e-2 5.7857e+3 1.1372e+1 9.826e+1 # -Range: 0-200 U2S3 - U2S3 +3.0000 H+ = + 2.0000 U+++ + 3.0000 HS- - log_k 6.5279 - -delta_H -147.525 kJ/mol # Calculated enthalpy of reaction U2S3 + U2S3 + 3 H+ = 2 U+3 + 3 HS- + log_k 6.5279 + -delta_H -147.525 kJ/mol # Calculated enthalpy of reaction U2S3 # Enthalpy of formation: -879 kJ/mol - -analytic -3.0494e+002 -1.0983e-001 1.3647e+004 1.2059e+002 2.1304e+002 + -analytic -3.0494e+2 -1.0983e-1 1.3647e+4 1.2059e+2 2.1304e+2 # -Range: 0-300 U2Se3 - U2Se3 +4.5000 O2 = + 2.0000 U+++ + 3.0000 SeO3-- - log_k 248.0372 - -delta_H -1740.18 kJ/mol # Calculated enthalpy of reaction U2Se3 + U2Se3 + 4.5 O2 = 2 U+3 + 3 SeO3-2 + log_k 248.0372 + -delta_H -1740.18 kJ/mol # Calculated enthalpy of reaction U2Se3 # Enthalpy of formation: -711 kJ/mol - -analytic 4.9999e+002 -1.6488e-002 6.4991e+004 -1.8795e+002 1.1035e+003 + -analytic 4.9999e+2 -1.6488e-2 6.4991e+4 -1.8795e+2 1.1035e+3 # -Range: 0-200 U3As4 - U3As4 +5.2500 O2 +5.0000 H+ +1.5000 H2O = + 3.0000 U+++ + 4.0000 H2AsO3- - log_k 487.6802 - -delta_H -3114.02 kJ/mol # Calculated enthalpy of reaction U3As4 + U3As4 + 5.25 O2 + 5 H+ + 1.5 H2O = 3 U+3 + 4 H2AsO3- + log_k 487.6802 + -delta_H -3114.02 kJ/mol # Calculated enthalpy of reaction U3As4 # Enthalpy of formation: -720 kJ/mol - -analytic -9.0215e+002 -2.5804e-001 1.9974e+005 3.3331e+002 -2.4911e+006 + -analytic -9.0215e+2 -2.5804e-1 1.9974e+5 3.3331e+2 -2.4911e+6 # -Range: 0-300 U3O5F8 - U3O5F8 +1.0000 H2O = + 2.0000 H+ + 3.0000 UO2++ + 8.0000 F- - log_k -2.7436 - -delta_H -260.992 kJ/mol # Calculated enthalpy of reaction U3O5F8 + U3O5F8 + H2O = 2 H+ + 3 UO2+2 + 8 F- + log_k -2.7436 + -delta_H -260.992 kJ/mol # Calculated enthalpy of reaction U3O5F8 # Enthalpy of formation: -5192.95 kJ/mol - -analytic -7.7653e+002 -2.7294e-001 2.9180e+004 3.0599e+002 4.5556e+002 + -analytic -7.7653e+2 -2.7294e-1 2.918e+4 3.0599e+2 4.5556e+2 # -Range: 0-300 U3P4 - U3P4 +7.2500 O2 +1.5000 H2O +1.0000 H+ = + 3.0000 U+++ + 4.0000 HPO4-- - log_k 827.5586 - -delta_H -5275.9 kJ/mol # Calculated enthalpy of reaction U3P4 + U3P4 + 7.25 O2 + 1.5 H2O + H+ = 3 U+3 + 4 HPO4-2 + log_k 827.5586 + -delta_H -5275.9 kJ/mol # Calculated enthalpy of reaction U3P4 # Enthalpy of formation: -843 kJ/mol - -analytic -2.7243e+003 -6.2927e-001 4.0130e+005 1.0021e+003 -7.6720e+006 + -analytic -2.7243e+3 -6.2927e-1 4.013e+5 1.0021e+3 -7.672e+6 # -Range: 0-300 U3S5 - U3S5 +5.0000 H+ = + 1.0000 U++++ + 2.0000 U+++ + 5.0000 HS- - log_k -0.3680 - -delta_H -218.942 kJ/mol # Calculated enthalpy of reaction U3S5 + U3S5 + 5 H+ = U+4 + 2 U+3 + 5 HS- + log_k -0.368 + -delta_H -218.942 kJ/mol # Calculated enthalpy of reaction U3S5 # Enthalpy of formation: -1431 kJ/mol - -analytic -1.1011e+002 -6.7959e-002 1.0369e+004 3.8481e+001 1.7611e+002 + -analytic -1.1011e+2 -6.7959e-2 1.0369e+4 3.8481e+1 1.7611e+2 # -Range: 0-200 U3Sb4 - U3Sb4 +9.0000 H+ +5.2500 O2 +1.5000 H2O = + 3.0000 U+++ + 4.0000 Sb(OH)3 - log_k 575.0349 - -delta_H -3618.1 kJ/mol # Calculated enthalpy of reaction U3Sb4 + U3Sb4 + 9 H+ + 5.25 O2 + 1.5 H2O = 3 U+3 + 4 Sb(OH)3 + log_k 575.0349 + -delta_H -3618.1 kJ/mol # Calculated enthalpy of reaction U3Sb4 # Enthalpy of formation: -451.9 kJ/mol U3Se4 - U3Se4 +6.2500 O2 +1.0000 H+ = + 0.5000 H2O + 3.0000 U+++ + 4.0000 SeO3-- - log_k 375.2823 - -delta_H -2588.16 kJ/mol # Calculated enthalpy of reaction U3Se4 + U3Se4 + 6.25 O2 + H+ = 0.5 H2O + 3 U+3 + 4 SeO3-2 + log_k 375.2823 + -delta_H -2588.16 kJ/mol # Calculated enthalpy of reaction U3Se4 # Enthalpy of formation: -983 kJ/mol - -analytic 6.7219e+002 -2.2708e-002 1.0025e+005 -2.5317e+002 1.7021e+003 + -analytic 6.7219e+2 -2.2708e-2 1.0025e+5 -2.5317e+2 1.7021e+3 # -Range: 0-200 U3Se5 - U3Se5 +7.2500 O2 +0.5000 H2O = + 1.0000 H+ + 3.0000 U+++ + 5.0000 SeO3-- - log_k 376.5747 - -delta_H -2652.38 kJ/mol # Calculated enthalpy of reaction U3Se5 + U3Se5 + 7.25 O2 + 0.5 H2O = H+ + 3 U+3 + 5 SeO3-2 + log_k 376.5747 + -delta_H -2652.38 kJ/mol # Calculated enthalpy of reaction U3Se5 # Enthalpy of formation: -1130 kJ/mol - -analytic 8.3306e+002 -2.6526e-002 9.5737e+004 -3.1109e+002 1.6255e+003 + -analytic 8.3306e+2 -2.6526e-2 9.5737e+4 -3.1109e+2 1.6255e+3 # -Range: 0-200 U4F17 - U4F17 +2.0000 H2O = + 1.0000 UO2+ + 3.0000 U++++ + 4.0000 H+ + 17.0000 F- - log_k -104.7657 - -delta_H -78.2955 kJ/mol # Calculated enthalpy of reaction U4F17 + U4F17 + 2 H2O = UO2+ + 3 U+4 + 4 H+ + 17 F- + log_k -104.7657 + -delta_H -78.2955 kJ/mol # Calculated enthalpy of reaction U4F17 # Enthalpy of formation: -7849.66 kJ/mol - -analytic -1.7466e+003 -5.9186e-001 4.0017e+004 6.8046e+002 6.2494e+002 + -analytic -1.7466e+3 -5.9186e-1 4.0017e+4 6.8046e+2 6.2494e+2 # -Range: 0-300 U5O12Cl - U5O12Cl +4.0000 H+ = + 1.0000 Cl- + 2.0000 H2O + 5.0000 UO2+ - log_k -18.7797 - -delta_H -9.99133 kJ/mol # Calculated enthalpy of reaction U5O12Cl + U5O12Cl + 4 H+ = Cl- + 2 H2O + 5 UO2+ + log_k -18.7797 + -delta_H -9.99133 kJ/mol # Calculated enthalpy of reaction U5O12Cl # Enthalpy of formation: -5854.4 kJ/mol - -analytic -7.3802e+001 2.9180e-002 4.6804e+003 1.2371e+001 7.9503e+001 + -analytic -7.3802e+1 2.918e-2 4.6804e+3 1.2371e+1 7.9503e+1 # -Range: 0-200 UAs - UAs +2.0000 H+ +1.5000 O2 = + 1.0000 H2AsO3- + 1.0000 U+++ - log_k 149.0053 - -delta_H -951.394 kJ/mol # Calculated enthalpy of reaction UAs + UAs + 2 H+ + 1.5 O2 = H2AsO3- + U+3 + log_k 149.0053 + -delta_H -951.394 kJ/mol # Calculated enthalpy of reaction UAs # Enthalpy of formation: -234.3 kJ/mol - -analytic -5.0217e+001 -4.2992e-002 4.8480e+004 1.9964e+001 7.5650e+002 + -analytic -5.0217e+1 -4.2992e-2 4.848e+4 1.9964e+1 7.565e+2 # -Range: 0-300 UAs2 - UAs2 +2.2500 O2 +1.5000 H2O +1.0000 H+ = + 1.0000 U+++ + 2.0000 H2AsO3- - log_k 189.1058 - -delta_H -1210.63 kJ/mol # Calculated enthalpy of reaction UAs2 + UAs2 + 2.25 O2 + 1.5 H2O + H+ = U+3 + 2 H2AsO3- + log_k 189.1058 + -delta_H -1210.63 kJ/mol # Calculated enthalpy of reaction UAs2 # Enthalpy of formation: -252 kJ/mol - -analytic -8.7361e+001 -7.5252e-002 6.1445e+004 3.7485e+001 9.5881e+002 + -analytic -8.7361e+1 -7.5252e-2 6.1445e+4 3.7485e+1 9.5881e+2 # -Range: 0-300 UBr2Cl - UBr2Cl = + 1.0000 Cl- + 1.0000 U+++ + 2.0000 Br- - log_k 17.7796 - -delta_H -148.586 kJ/mol # Calculated enthalpy of reaction UBr2Cl + UBr2Cl = Cl- + U+3 + 2 Br- + log_k 17.7796 + -delta_H -148.586 kJ/mol # Calculated enthalpy of reaction UBr2Cl # Enthalpy of formation: -750.6 kJ/mol - -analytic 3.0364e+000 -3.2187e-002 5.2314e+003 2.7418e+000 8.8836e+001 + -analytic 3.0364e+0 -3.2187e-2 5.2314e+3 2.7418e+0 8.8836e+1 # -Range: 0-200 UBr2Cl2 - UBr2Cl2 = + 1.0000 U++++ + 2.0000 Br- + 2.0000 Cl- - log_k 26.2185 - -delta_H -260.466 kJ/mol # Calculated enthalpy of reaction UBr2Cl2 + UBr2Cl2 = U+4 + 2 Br- + 2 Cl- + log_k 26.2185 + -delta_H -260.466 kJ/mol # Calculated enthalpy of reaction UBr2Cl2 # Enthalpy of formation: -907.9 kJ/mol - -analytic 3.8089e+000 -3.8781e-002 1.0125e+004 0.0000e+000 0.0000e+000 + -analytic 3.8089e+0 -3.8781e-2 1.0125e+4 0e+0 0e+0 # -Range: 0-200 UBr3 - UBr3 = + 1.0000 U+++ + 3.0000 Br- - log_k 20.2249 - -delta_H -154.91 kJ/mol # Calculated enthalpy of reaction UBr3 + UBr3 = U+3 + 3 Br- + log_k 20.2249 + -delta_H -154.91 kJ/mol # Calculated enthalpy of reaction UBr3 # Enthalpy of formation: -698.7 kJ/mol - -analytic -2.4366e+002 -9.8651e-002 1.2538e+004 1.0151e+002 1.9572e+002 + -analytic -2.4366e+2 -9.8651e-2 1.2538e+4 1.0151e+2 1.9572e+2 # -Range: 0-300 UBr3Cl - UBr3Cl = + 1.0000 Cl- + 1.0000 U++++ + 3.0000 Br- - log_k 29.1178 - -delta_H -270.49 kJ/mol # Calculated enthalpy of reaction UBr3Cl + UBr3Cl = Cl- + U+4 + 3 Br- + log_k 29.1178 + -delta_H -270.49 kJ/mol # Calculated enthalpy of reaction UBr3Cl # Enthalpy of formation: -852.3 kJ/mol - -analytic 1.1204e+001 -3.7109e-002 1.0473e+004 -2.4905e+000 1.7784e+002 + -analytic 1.1204e+1 -3.7109e-2 1.0473e+4 -2.4905e+0 1.7784e+2 # -Range: 0-200 UBr4 - UBr4 = + 1.0000 U++++ + 4.0000 Br- - log_k 31.2904 - -delta_H -275.113 kJ/mol # Calculated enthalpy of reaction UBr4 + UBr4 = U+4 + 4 Br- + log_k 31.2904 + -delta_H -275.113 kJ/mol # Calculated enthalpy of reaction UBr4 # Enthalpy of formation: -802.1 kJ/mol - -analytic -3.3800e+002 -1.2940e-001 2.0674e+004 1.3678e+002 3.2270e+002 + -analytic -3.38e+2 -1.294e-1 2.0674e+4 1.3678e+2 3.227e+2 # -Range: 0-300 UBr5 - UBr5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Br- - log_k 41.6312 - -delta_H -250.567 kJ/mol # Calculated enthalpy of reaction UBr5 + UBr5 + 2 H2O = UO2+ + 4 H+ + 5 Br- + log_k 41.6312 + -delta_H -250.567 kJ/mol # Calculated enthalpy of reaction UBr5 # Enthalpy of formation: -810.4 kJ/mol - -analytic -3.2773e+002 -1.4356e-001 1.8709e+004 1.4117e+002 2.9204e+002 + -analytic -3.2773e+2 -1.4356e-1 1.8709e+4 1.4117e+2 2.9204e+2 # -Range: 0-300 UBrCl2 - UBrCl2 = + 1.0000 Br- + 1.0000 U+++ + 2.0000 Cl- - log_k 14.5048 - -delta_H -132.663 kJ/mol # Calculated enthalpy of reaction UBrCl2 + UBrCl2 = Br- + U+3 + 2 Cl- + log_k 14.5048 + -delta_H -132.663 kJ/mol # Calculated enthalpy of reaction UBrCl2 # Enthalpy of formation: -812.1 kJ/mol - -analytic -5.3713e+000 -3.4256e-002 4.6251e+003 5.8875e+000 7.8542e+001 + -analytic -5.3713e+0 -3.4256e-2 4.6251e+3 5.8875e+0 7.8542e+1 # -Range: 0-200 UBrCl3 - UBrCl3 = + 1.0000 Br- + 1.0000 U++++ + 3.0000 Cl- - log_k 23.5258 - -delta_H -246.642 kJ/mol # Calculated enthalpy of reaction UBrCl3 + UBrCl3 = Br- + U+4 + 3 Cl- + log_k 23.5258 + -delta_H -246.642 kJ/mol # Calculated enthalpy of reaction UBrCl3 # Enthalpy of formation: -967.3 kJ/mol - -analytic -5.6867e+000 -4.1166e-002 9.6664e+003 3.6579e+000 1.6415e+002 + -analytic -5.6867e+0 -4.1166e-2 9.6664e+3 3.6579e+0 1.6415e+2 # -Range: 0-200 UC - UC +2.0000 H+ +1.7500 O2 = + 0.5000 H2O + 1.0000 HCO3- + 1.0000 U+++ - log_k 194.8241 - -delta_H -1202.82 kJ/mol # Calculated enthalpy of reaction UC + UC + 2 H+ + 1.75 O2 = 0.5 H2O + HCO3- + U+3 + log_k 194.8241 + -delta_H -1202.82 kJ/mol # Calculated enthalpy of reaction UC # Enthalpy of formation: -97.9 kJ/mol - -analytic -4.6329e+001 -4.4600e-002 6.1417e+004 1.9566e+001 9.5836e+002 + -analytic -4.6329e+1 -4.46e-2 6.1417e+4 1.9566e+1 9.5836e+2 # -Range: 0-300 UC1.94(alpha) - UC1.94 +2.6900 O2 +1.0600 H+ +0.4400 H2O = + 1.0000 U+++ + 1.9400 HCO3- - log_k 257.1619 - -delta_H -1583.84 kJ/mol # Calculated enthalpy of reaction UC1.94(alpha) + UC1.94 + 2.69 O2 + 1.06 H+ + 0.44 H2O = U+3 + 1.94 HCO3- + log_k 257.1619 + -delta_H -1583.84 kJ/mol # Calculated enthalpy of reaction UC1.94(alpha) # Enthalpy of formation: -85.324 kJ/mol - -analytic -5.8194e+002 -1.4610e-001 1.0917e+005 2.1638e+002 -1.6852e+006 + -analytic -5.8194e+2 -1.461e-1 1.0917e+5 2.1638e+2 -1.6852e+6 # -Range: 0-300 UCl2F2 - UCl2F2 = + 1.0000 U++++ + 2.0000 Cl- + 2.0000 F- - log_k -3.5085 - -delta_H -130.055 kJ/mol # Calculated enthalpy of reaction UCl2F2 + UCl2F2 = U+4 + 2 Cl- + 2 F- + log_k -3.5085 + -delta_H -130.055 kJ/mol # Calculated enthalpy of reaction UCl2F2 # Enthalpy of formation: -1466 kJ/mol - -analytic -3.9662e+002 -1.3879e-001 1.4710e+004 1.5562e+002 2.2965e+002 + -analytic -3.9662e+2 -1.3879e-1 1.471e+4 1.5562e+2 2.2965e+2 # -Range: 0-300 UCl2I2 - UCl2I2 = + 1.0000 U++++ + 2.0000 Cl- + 2.0000 I- - log_k 30.2962 - -delta_H -270.364 kJ/mol # Calculated enthalpy of reaction UCl2I2 + UCl2I2 = U+4 + 2 Cl- + 2 I- + log_k 30.2962 + -delta_H -270.364 kJ/mol # Calculated enthalpy of reaction UCl2I2 # Enthalpy of formation: -768.8 kJ/mol - -analytic -1.2922e+001 -4.3178e-002 1.1219e+004 7.4562e+000 1.9052e+002 + -analytic -1.2922e+1 -4.3178e-2 1.1219e+4 7.4562e+0 1.9052e+2 # -Range: 0-200 UCl3 - UCl3 = + 1.0000 U+++ + 3.0000 Cl- - log_k 13.0062 - -delta_H -126.639 kJ/mol # Calculated enthalpy of reaction UCl3 + UCl3 = U+3 + 3 Cl- + log_k 13.0062 + -delta_H -126.639 kJ/mol # Calculated enthalpy of reaction UCl3 # Enthalpy of formation: -863.7 kJ/mol - -analytic -2.6388e+002 -1.0241e-001 1.1629e+004 1.0846e+002 1.8155e+002 + -analytic -2.6388e+2 -1.0241e-1 1.1629e+4 1.0846e+2 1.8155e+2 # -Range: 0-300 UCl3F - UCl3F = + 1.0000 F- + 1.0000 U++++ + 3.0000 Cl- - log_k 10.3200 - -delta_H -184.787 kJ/mol # Calculated enthalpy of reaction UCl3F + UCl3F = F- + U+4 + 3 Cl- + log_k 10.32 + -delta_H -184.787 kJ/mol # Calculated enthalpy of reaction UCl3F # Enthalpy of formation: -1243 kJ/mol - -analytic -3.7971e+002 -1.3681e-001 1.7127e+004 1.5086e+002 2.6736e+002 + -analytic -3.7971e+2 -1.3681e-1 1.7127e+4 1.5086e+2 2.6736e+2 # -Range: 0-300 UCl3I - UCl3I = + 1.0000 I- + 1.0000 U++++ + 3.0000 Cl- - log_k 25.5388 - -delta_H -251.041 kJ/mol # Calculated enthalpy of reaction UCl3I + UCl3I = I- + U+4 + 3 Cl- + log_k 25.5388 + -delta_H -251.041 kJ/mol # Calculated enthalpy of reaction UCl3I # Enthalpy of formation: -898.3 kJ/mol - -analytic -1.3362e+001 -4.3214e-002 1.0167e+004 7.1426e+000 1.7265e+002 + -analytic -1.3362e+1 -4.3214e-2 1.0167e+4 7.1426e+0 1.7265e+2 # -Range: 0-200 UCl4 - UCl4 = + 1.0000 U++++ + 4.0000 Cl- - log_k 21.9769 - -delta_H -240.719 kJ/mol # Calculated enthalpy of reaction UCl4 + UCl4 = U+4 + 4 Cl- + log_k 21.9769 + -delta_H -240.719 kJ/mol # Calculated enthalpy of reaction UCl4 # Enthalpy of formation: -1018.8 kJ/mol - -analytic -3.6881e+002 -1.3618e-001 1.9685e+004 1.4763e+002 3.0727e+002 + -analytic -3.6881e+2 -1.3618e-1 1.9685e+4 1.4763e+2 3.0727e+2 # -Range: 0-300 UCl5 - UCl5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Cl- - log_k 37.3147 - -delta_H -249.849 kJ/mol # Calculated enthalpy of reaction UCl5 + UCl5 + 2 H2O = UO2+ + 4 H+ + 5 Cl- + log_k 37.3147 + -delta_H -249.849 kJ/mol # Calculated enthalpy of reaction UCl5 # Enthalpy of formation: -1039 kJ/mol - -analytic -3.6392e+002 -1.5133e-001 1.9617e+004 1.5376e+002 3.0622e+002 + -analytic -3.6392e+2 -1.5133e-1 1.9617e+4 1.5376e+2 3.0622e+2 # -Range: 0-300 UCl6 - UCl6 +2.0000 H2O = + 1.0000 UO2++ + 4.0000 H+ + 6.0000 Cl- - log_k 57.5888 - -delta_H -383.301 kJ/mol # Calculated enthalpy of reaction UCl6 + UCl6 + 2 H2O = UO2+2 + 4 H+ + 6 Cl- + log_k 57.5888 + -delta_H -383.301 kJ/mol # Calculated enthalpy of reaction UCl6 # Enthalpy of formation: -1066.5 kJ/mol - -analytic -4.5589e+002 -1.9203e-001 2.8029e+004 1.9262e+002 4.3750e+002 + -analytic -4.5589e+2 -1.9203e-1 2.8029e+4 1.9262e+2 4.375e+2 # -Range: 0-300 UClF3 - UClF3 = + 1.0000 Cl- + 1.0000 U++++ + 3.0000 F- - log_k -17.5122 - -delta_H -74.3225 kJ/mol # Calculated enthalpy of reaction UClF3 + UClF3 = Cl- + U+4 + 3 F- + log_k -17.5122 + -delta_H -74.3225 kJ/mol # Calculated enthalpy of reaction UClF3 # Enthalpy of formation: -1690 kJ/mol - -analytic -4.1346e+002 -1.4077e-001 1.2237e+004 1.6036e+002 1.9107e+002 + -analytic -4.1346e+2 -1.4077e-1 1.2237e+4 1.6036e+2 1.9107e+2 # -Range: 0-300 UClI3 - UClI3 = + 1.0000 Cl- + 1.0000 U++++ + 3.0000 I- - log_k 35.2367 - -delta_H -285.187 kJ/mol # Calculated enthalpy of reaction UClI3 + UClI3 = Cl- + U+4 + 3 I- + log_k 35.2367 + -delta_H -285.187 kJ/mol # Calculated enthalpy of reaction UClI3 # Enthalpy of formation: -643.8 kJ/mol - -analytic -1.1799e+001 -4.3208e-002 1.2045e+004 7.8829e+000 2.0455e+002 + -analytic -1.1799e+1 -4.3208e-2 1.2045e+4 7.8829e+0 2.0455e+2 # -Range: 0-200 UF3 - UF3 = + 1.0000 U+++ + 3.0000 F- - log_k -19.4125 - -delta_H 6.2572 kJ/mol # Calculated enthalpy of reaction UF3 + UF3 = U+3 + 3 F- + log_k -19.4125 + -delta_H 6.2572 kJ/mol # Calculated enthalpy of reaction UF3 # Enthalpy of formation: -1501.4 kJ/mol - -analytic -3.1530e+002 -1.0945e-001 6.1335e+003 1.2443e+002 9.5799e+001 + -analytic -3.153e+2 -1.0945e-1 6.1335e+3 1.2443e+2 9.5799e+1 # -Range: 0-300 UF4 - UF4 = + 1.0000 U++++ + 4.0000 F- - log_k -29.2004 - -delta_H -18.3904 kJ/mol # Calculated enthalpy of reaction UF4 + UF4 = U+4 + 4 F- + log_k -29.2004 + -delta_H -18.3904 kJ/mol # Calculated enthalpy of reaction UF4 # Enthalpy of formation: -1914.2 kJ/mol - -analytic -4.2411e+002 -1.4147e-001 9.6621e+003 1.6352e+002 1.5089e+002 + -analytic -4.2411e+2 -1.4147e-1 9.6621e+3 1.6352e+2 1.5089e+2 # -Range: 0-300 UF4:2.5H2O - UF4:2.5H2O = + 1.0000 U++++ + 2.5000 H2O + 4.0000 F- - log_k -33.3685 - -delta_H 24.2888 kJ/mol # Calculated enthalpy of reaction UF4:2.5H2O + UF4:2.5H2O = U+4 + 2.5 H2O + 4 F- + log_k -33.3685 + -delta_H 24.2888 kJ/mol # Calculated enthalpy of reaction UF4:2.5H2O # Enthalpy of formation: -2671.47 kJ/mol - -analytic -4.4218e+002 -1.4305e-001 8.2922e+003 1.7118e+002 1.2952e+002 + -analytic -4.4218e+2 -1.4305e-1 8.2922e+3 1.7118e+2 1.2952e+2 # -Range: 0-300 UF5(alpha) - UF5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 F- - log_k -12.8376 - -delta_H -54.8883 kJ/mol # Calculated enthalpy of reaction UF5(alpha) + UF5 + 2 H2O = UO2+ + 4 H+ + 5 F- + log_k -12.8376 + -delta_H -54.8883 kJ/mol # Calculated enthalpy of reaction UF5(alpha) # Enthalpy of formation: -2075.3 kJ/mol - -analytic -4.5126e+002 -1.6121e-001 1.1997e+004 1.8030e+002 1.8733e+002 + -analytic -4.5126e+2 -1.6121e-1 1.1997e+4 1.803e+2 1.8733e+2 # -Range: 0-300 UF5(beta) - UF5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 F- - log_k -13.1718 - -delta_H -46.9883 kJ/mol # Calculated enthalpy of reaction UF5(beta) + UF5 + 2 H2O = UO2+ + 4 H+ + 5 F- + log_k -13.1718 + -delta_H -46.9883 kJ/mol # Calculated enthalpy of reaction UF5(beta) # Enthalpy of formation: -2083.2 kJ/mol - -analytic -4.5020e+002 -1.6121e-001 1.1584e+004 1.8030e+002 1.8089e+002 + -analytic -4.502e+2 -1.6121e-1 1.1584e+4 1.803e+2 1.8089e+2 # -Range: 0-300 UF6 - UF6 +2.0000 H2O = + 1.0000 UO2++ + 4.0000 H+ + 6.0000 F- - log_k 17.4292 - -delta_H -261.709 kJ/mol # Calculated enthalpy of reaction UF6 + UF6 + 2 H2O = UO2+2 + 4 H+ + 6 F- + log_k 17.4292 + -delta_H -261.709 kJ/mol # Calculated enthalpy of reaction UF6 # Enthalpy of formation: -2197.7 kJ/mol - -analytic -5.8427e+002 -2.1223e-001 2.5296e+004 2.3440e+002 3.9489e+002 + -analytic -5.8427e+2 -2.1223e-1 2.5296e+4 2.344e+2 3.9489e+2 # -Range: 0-300 UH3(beta) - UH3 +3.0000 H+ +1.5000 O2 = + 1.0000 U+++ + 3.0000 H2O - log_k 199.7683 - -delta_H -1201.43 kJ/mol # Calculated enthalpy of reaction UH3(beta) + UH3 + 3 H+ + 1.5 O2 = U+3 + 3 H2O + log_k 199.7683 + -delta_H -1201.43 kJ/mol # Calculated enthalpy of reaction UH3(beta) # Enthalpy of formation: -126.98 kJ/mol - -analytic 5.2870e+001 4.2151e-003 6.0167e+004 -2.2701e+001 1.0217e+003 + -analytic 5.287e+1 4.2151e-3 6.0167e+4 -2.2701e+1 1.0217e+3 # -Range: 0-200 UI3 - UI3 = + 1.0000 U+++ + 3.0000 I- - log_k 29.0157 - -delta_H -192.407 kJ/mol # Calculated enthalpy of reaction UI3 + UI3 = U+3 + 3 I- + log_k 29.0157 + -delta_H -192.407 kJ/mol # Calculated enthalpy of reaction UI3 # Enthalpy of formation: -467.4 kJ/mol - -analytic -2.4505e+002 -9.9867e-002 1.4579e+004 1.0301e+002 2.2757e+002 + -analytic -2.4505e+2 -9.9867e-2 1.4579e+4 1.0301e+2 2.2757e+2 # -Range: 0-300 UI4 - UI4 = + 1.0000 U++++ + 4.0000 I- - log_k 39.3102 - -delta_H -300.01 kJ/mol # Calculated enthalpy of reaction UI4 + UI4 = U+4 + 4 I- + log_k 39.3102 + -delta_H -300.01 kJ/mol # Calculated enthalpy of reaction UI4 # Enthalpy of formation: -518.8 kJ/mol - -analytic -3.4618e+002 -1.3227e-001 2.2320e+004 1.4145e+002 3.4839e+002 + -analytic -3.4618e+2 -1.3227e-1 2.232e+4 1.4145e+2 3.4839e+2 # -Range: 0-300 UN - UN +3.0000 H+ = + 1.0000 NH3 + 1.0000 U+++ - log_k 41.7130 - -delta_H -280.437 kJ/mol # Calculated enthalpy of reaction UN + UN + 3 H+ = NH3 + U+3 + log_k 41.713 + -delta_H -280.437 kJ/mol # Calculated enthalpy of reaction UN # Enthalpy of formation: -290 kJ/mol - -analytic -1.6393e+002 -1.1679e-003 2.8845e+003 6.5637e+001 3.0122e+006 + -analytic -1.6393e+2 -1.1679e-3 2.8845e+3 6.5637e+1 3.0122e+6 # -Range: 0-300 UN1.59(alpha) - UN1.59 +1.8850 H2O +1.0000 H+ +0.0575 O2 = + 1.0000 UO2+ + 1.5900 NH3 - log_k 38.3930 - -delta_H -235.75 kJ/mol # Calculated enthalpy of reaction UN1.59(alpha) + UN1.59 + 1.885 H2O + H+ + 0.0575 O2 = UO2+ + 1.59 NH3 + log_k 38.393 + -delta_H -235.75 kJ/mol # Calculated enthalpy of reaction UN1.59(alpha) # Enthalpy of formation: -379.2 kJ/mol - -analytic 1.8304e+001 1.1109e-002 1.2064e+004 -9.5741e+000 2.0485e+002 + -analytic 1.8304e+1 1.1109e-2 1.2064e+4 -9.5741e+0 2.0485e+2 # -Range: 0-200 UN1.73(alpha) - UN1.73 +2.0950 H2O +1.0000 H+ = + 0.0475 O2 + 1.0000 UO2+ + 1.7300 NH3 - log_k 27.2932 - -delta_H -169.085 kJ/mol # Calculated enthalpy of reaction UN1.73(alpha) + UN1.73 + 2.095 H2O + H+ = 0.0475 O2 + UO2+ + 1.73 NH3 + log_k 27.2932 + -delta_H -169.085 kJ/mol # Calculated enthalpy of reaction UN1.73(alpha) # Enthalpy of formation: -398.5 kJ/mol - -analytic 1.0012e+001 1.0398e-002 8.9348e+003 -6.3817e+000 1.5172e+002 + -analytic 1.0012e+1 1.0398e-2 8.9348e+3 -6.3817e+0 1.5172e+2 # -Range: 0-200 UO2(AsO3)2 - UO2(AsO3)2 +2.0000 H2O = + 1.0000 UO2++ + 2.0000 H2AsO4- - log_k 6.9377 - -delta_H -109.843 kJ/mol # Calculated enthalpy of reaction UO2(AsO3)2 + UO2(AsO3)2 + 2 H2O = UO2+2 + 2 H2AsO4- + log_k 6.9377 + -delta_H -109.843 kJ/mol # Calculated enthalpy of reaction UO2(AsO3)2 # Enthalpy of formation: -2156.6 kJ/mol - -analytic -1.6050e+002 -6.6472e-002 8.2129e+003 6.4533e+001 1.2820e+002 + -analytic -1.605e+2 -6.6472e-2 8.2129e+3 6.4533e+1 1.282e+2 # -Range: 0-300 UO2(IO3)2 - UO2(IO3)2 = + 1.0000 UO2++ + 2.0000 IO3- - log_k -7.2871 - -delta_H -0.3862 kJ/mol # Calculated enthalpy of reaction UO2(IO3)2 + UO2(IO3)2 = UO2+2 + 2 IO3- + log_k -7.2871 + -delta_H -0.3862 kJ/mol # Calculated enthalpy of reaction UO2(IO3)2 # Enthalpy of formation: -1461.28 kJ/mol - -analytic -2.7047e+001 -1.4267e-002 -1.5055e+001 9.7226e+000 -2.4640e-001 + -analytic -2.7047e+1 -1.4267e-2 -1.5055e+1 9.7226e+0 -2.464e-1 # -Range: 0-200 UO2(NO3)2 - UO2(NO3)2 = + 1.0000 UO2++ + 2.0000 NO3- - log_k 11.9598 - -delta_H -81.6219 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2 + UO2(NO3)2 = UO2+2 + 2 NO3- + log_k 11.9598 + -delta_H -81.6219 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2 # Enthalpy of formation: -1351 kJ/mol - -analytic -1.2216e+001 -1.1261e-002 3.9895e+003 5.7166e+000 6.7751e+001 + -analytic -1.2216e+1 -1.1261e-2 3.9895e+3 5.7166e+0 6.7751e+1 # -Range: 0-200 UO2(NO3)2:2H2O - UO2(NO3)2:2H2O = + 1.0000 UO2++ + 2.0000 H2O + 2.0000 NO3- - log_k 4.9446 - -delta_H -25.5995 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:2H2O + UO2(NO3)2:2H2O = UO2+2 + 2 H2O + 2 NO3- + log_k 4.9446 + -delta_H -25.5995 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:2H2O # Enthalpy of formation: -1978.7 kJ/mol - -analytic -1.3989e+002 -5.2130e-002 4.3758e+003 5.8868e+001 6.8322e+001 + -analytic -1.3989e+2 -5.213e-2 4.3758e+3 5.8868e+1 6.8322e+1 # -Range: 0-300 UO2(NO3)2:3H2O - UO2(NO3)2:3H2O = + 1.0000 UO2++ + 2.0000 NO3- + 3.0000 H2O - log_k 3.7161 - -delta_H -9.73686 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:3H2O + UO2(NO3)2:3H2O = UO2+2 + 2 NO3- + 3 H2O + log_k 3.7161 + -delta_H -9.73686 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:3H2O # Enthalpy of formation: -2280.4 kJ/mol - -analytic -1.5037e+002 -5.2234e-002 4.0783e+003 6.3024e+001 6.3682e+001 + -analytic -1.5037e+2 -5.2234e-2 4.0783e+3 6.3024e+1 6.3682e+1 # -Range: 0-300 UO2(NO3)2:6H2O - UO2(NO3)2:6H2O = + 1.0000 UO2++ + 2.0000 NO3- + 6.0000 H2O - log_k 2.3189 - -delta_H 19.8482 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:6H2O + UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 H2O + log_k 2.3189 + -delta_H 19.8482 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:6H2O # Enthalpy of formation: -3167.5 kJ/mol - -analytic -1.4019e+002 -4.3682e-002 2.7842e+003 5.9070e+001 4.3486e+001 + -analytic -1.4019e+2 -4.3682e-2 2.7842e+3 5.907e+1 4.3486e+1 # -Range: 0-300 UO2(NO3)2:H2O - UO2(NO3)2:H2O = + 1.0000 H2O + 1.0000 UO2++ + 2.0000 NO3- - log_k 8.5103 - -delta_H -54.4602 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:H2O + UO2(NO3)2:H2O = H2O + UO2+2 + 2 NO3- + log_k 8.5103 + -delta_H -54.4602 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:H2O # Enthalpy of formation: -1664 kJ/mol - -analytic -3.7575e+001 -1.1342e-002 3.7548e+003 1.4899e+001 6.3776e+001 + -analytic -3.7575e+1 -1.1342e-2 3.7548e+3 1.4899e+1 6.3776e+1 # -Range: 0-200 UO2(OH)2(beta) - UO2(OH)2 +2.0000 H+ = + 1.0000 UO2++ + 2.0000 H2O - log_k 4.9457 - -delta_H -56.8767 kJ/mol # Calculated enthalpy of reaction UO2(OH)2(beta) + UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O + log_k 4.9457 + -delta_H -56.8767 kJ/mol # Calculated enthalpy of reaction UO2(OH)2(beta) # Enthalpy of formation: -1533.8 kJ/mol - -analytic -1.7478e+001 -1.6806e-003 3.4226e+003 4.6260e+000 5.3412e+001 + -analytic -1.7478e+1 -1.6806e-3 3.4226e+3 4.626e+0 5.3412e+1 # -Range: 0-300 UO2(PO3)2 - UO2(PO3)2 +2.0000 H2O = + 1.0000 UO2++ + 2.0000 H+ + 2.0000 HPO4-- - log_k -16.2805 - -delta_H -58.4873 kJ/mol # Calculated enthalpy of reaction UO2(PO3)2 + UO2(PO3)2 + 2 H2O = UO2+2 + 2 H+ + 2 HPO4-2 + log_k -16.2805 + -delta_H -58.4873 kJ/mol # Calculated enthalpy of reaction UO2(PO3)2 # Enthalpy of formation: -2973 kJ/mol - -analytic -3.2995e+002 -1.3747e-001 8.0652e+003 1.3237e+002 1.2595e+002 + -analytic -3.2995e+2 -1.3747e-1 8.0652e+3 1.3237e+2 1.2595e+2 # -Range: 0-300 UO2(am) - UO2 +4.0000 H+ = + 1.0000 U++++ + 2.0000 H2O - log_k 0.1091 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(am) + UO2 + 4 H+ = U+4 + 2 H2O + log_k 0.1091 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(am) # Enthalpy of formation: 0 kcal/mol UO2.25 - UO2.25 +2.5000 H+ = + 0.5000 U++++ + 0.5000 UO2+ + 1.2500 H2O - log_k -4.8193 - -delta_H -37.1614 kJ/mol # Calculated enthalpy of reaction UO2.25 + UO2.25 + 2.5 H+ = 0.5 U+4 + 0.5 UO2+ + 1.25 H2O + log_k -4.8193 + -delta_H -37.1614 kJ/mol # Calculated enthalpy of reaction UO2.25 # Enthalpy of formation: -1128.3 kJ/mol - -analytic -1.9073e+002 -4.1793e-002 7.3391e+003 7.0213e+001 1.1457e+002 + -analytic -1.9073e+2 -4.1793e-2 7.3391e+3 7.0213e+1 1.1457e+2 # -Range: 0-300 UO2.25(beta) - UO2.25 +2.5000 H+ = + 0.5000 U++++ + 0.5000 UO2+ + 1.2500 H2O - log_k -4.7593 - -delta_H -38.0614 kJ/mol # Calculated enthalpy of reaction UO2.25(beta) + UO2.25 + 2.5 H+ = 0.5 U+4 + 0.5 UO2+ + 1.25 H2O + log_k -4.7593 + -delta_H -38.0614 kJ/mol # Calculated enthalpy of reaction UO2.25(beta) # Enthalpy of formation: -1127.4 kJ/mol - -analytic -3.6654e+001 -2.4013e-003 2.9632e+003 9.1625e+000 4.6249e+001 + -analytic -3.6654e+1 -2.4013e-3 2.9632e+3 9.1625e+0 4.6249e+1 # -Range: 0-300 UO2.3333(beta) # UO2.3333 +8.0000 H+ = + 0.3333 O2 + 2.0000 U++++ + 4.0000 H2O - (UO2.3333)2 + 8.0000 H+ = 0.3333 O2 + 2.0000 U++++ + 4.0000 H2O - log_k -27.7177 - -delta_H -1187.8 kJ/mol # Calculated enthalpy of reaction UO2.3333(beta) + (UO2.3333)2 + 8 H+ = 0.3333 O2 + 2 U+4 + 4 H2O + log_k -27.7177 + -delta_H -1187.8 kJ/mol # Calculated enthalpy of reaction UO2.3333(beta) # Enthalpy of formation: -1142 kJ/mol - -analytic -7.4790e+000 -6.8382e-004 -2.7277e+003 -7.2107e+000 6.1873e+005 + -analytic -7.479e+0 -6.8382e-4 -2.7277e+3 -7.2107e+0 6.1873e+5 # -Range: 0-300 UO2.6667 # UO2.6667 +8.0000 H+ = + 0.6667 O2 + 2.0000 U++++ + 4.0000 H2O - (UO2.6667)2 +8.0000 H+ = + 0.6667 O2 + 2.0000 U++++ + 4.0000 H2O - log_k -43.6051 - -delta_H -1142.24 kJ/mol # Calculated enthalpy of reaction UO2.6667 + (UO2.6667)2 + 8 H+ = 0.6667 O2 + 2 U+4 + 4 H2O + log_k -43.6051 + -delta_H -1142.24 kJ/mol # Calculated enthalpy of reaction UO2.6667 # Enthalpy of formation: -1191.6 kJ/mol - -analytic 1.2095e+002 2.0118e-002 -1.4968e+004 -5.3552e+001 1.0813e+006 + -analytic 1.2095e+2 2.0118e-2 -1.4968e+4 -5.3552e+1 1.0813e+6 # -Range: 0-300 UO2Br2 - UO2Br2 = + 1.0000 UO2++ + 2.0000 Br- - log_k 16.5103 - -delta_H -124.607 kJ/mol # Calculated enthalpy of reaction UO2Br2 + UO2Br2 = UO2+2 + 2 Br- + log_k 16.5103 + -delta_H -124.607 kJ/mol # Calculated enthalpy of reaction UO2Br2 # Enthalpy of formation: -1137.4 kJ/mol - -analytic -1.4876e+002 -6.2715e-002 9.0200e+003 6.2108e+001 1.4079e+002 + -analytic -1.4876e+2 -6.2715e-2 9.02e+3 6.2108e+1 1.4079e+2 # -Range: 0-300 UO2Br2:3H2O - UO2Br2:3H2O = + 1.0000 UO2++ + 2.0000 Br- + 3.0000 H2O - log_k 9.4113 - -delta_H -61.5217 kJ/mol # Calculated enthalpy of reaction UO2Br2:3H2O + UO2Br2:3H2O = UO2+2 + 2 Br- + 3 H2O + log_k 9.4113 + -delta_H -61.5217 kJ/mol # Calculated enthalpy of reaction UO2Br2:3H2O # Enthalpy of formation: -2058 kJ/mol - -analytic -6.8507e+001 -1.6834e-002 5.1409e+003 2.6546e+001 8.7324e+001 + -analytic -6.8507e+1 -1.6834e-2 5.1409e+3 2.6546e+1 8.7324e+1 # -Range: 0-200 UO2Br2:H2O - UO2Br2:H2O = + 1.0000 H2O + 1.0000 UO2++ + 2.0000 Br- - log_k 12.1233 - -delta_H -91.945 kJ/mol # Calculated enthalpy of reaction UO2Br2:H2O + UO2Br2:H2O = H2O + UO2+2 + 2 Br- + log_k 12.1233 + -delta_H -91.945 kJ/mol # Calculated enthalpy of reaction UO2Br2:H2O # Enthalpy of formation: -1455.9 kJ/mol - -analytic -1.7519e+001 -1.6603e-002 4.3544e+003 8.0748e+000 7.3950e+001 + -analytic -1.7519e+1 -1.6603e-2 4.3544e+3 8.0748e+0 7.395e+1 # -Range: 0-200 UO2BrOH:2H2O - UO2BrOH:2H2O +1.0000 H+ = + 1.0000 Br- + 1.0000 UO2++ + 3.0000 H2O - log_k 4.2026 - -delta_H -39.8183 kJ/mol # Calculated enthalpy of reaction UO2BrOH:2H2O + UO2BrOH:2H2O + H+ = Br- + UO2+2 + 3 H2O + log_k 4.2026 + -delta_H -39.8183 kJ/mol # Calculated enthalpy of reaction UO2BrOH:2H2O # Enthalpy of formation: -1958.2 kJ/mol - -analytic -8.3411e+001 -1.0024e-002 5.0411e+003 2.9781e+001 8.5633e+001 + -analytic -8.3411e+1 -1.0024e-2 5.0411e+3 2.9781e+1 8.5633e+1 # -Range: 0-200 UO2CO3 - UO2CO3 +1.0000 H+ = + 1.0000 HCO3- + 1.0000 UO2++ - log_k -4.1267 - -delta_H -19.2872 kJ/mol # Calculated enthalpy of reaction UO2CO3 + UO2CO3 + H+ = HCO3- + UO2+2 + log_k -4.1267 + -delta_H -19.2872 kJ/mol # Calculated enthalpy of reaction UO2CO3 # Enthalpy of formation: -1689.65 kJ/mol - -analytic -4.4869e+001 -1.1541e-002 1.9475e+003 1.5215e+001 3.3086e+001 + -analytic -4.4869e+1 -1.1541e-2 1.9475e+3 1.5215e+1 3.3086e+1 # -Range: 0-200 UO2Cl - UO2Cl = + 1.0000 Cl- + 1.0000 UO2+ - log_k -0.5154 - -delta_H -21.1067 kJ/mol # Calculated enthalpy of reaction UO2Cl + UO2Cl = Cl- + UO2+ + log_k -0.5154 + -delta_H -21.1067 kJ/mol # Calculated enthalpy of reaction UO2Cl # Enthalpy of formation: -1171.1 kJ/mol - -analytic -7.3291e+001 -2.5940e-002 2.5753e+003 2.9038e+001 4.0207e+001 + -analytic -7.3291e+1 -2.594e-2 2.5753e+3 2.9038e+1 4.0207e+1 # -Range: 0-300 UO2Cl2 - UO2Cl2 = + 1.0000 UO2++ + 2.0000 Cl- - log_k 12.1394 - -delta_H -109.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2 + UO2Cl2 = UO2+2 + 2 Cl- + log_k 12.1394 + -delta_H -109.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2 # Enthalpy of formation: -1243.6 kJ/mol - -analytic -1.6569e+002 -6.6249e-002 8.6920e+003 6.8055e+001 1.3568e+002 + -analytic -1.6569e+2 -6.6249e-2 8.692e+3 6.8055e+1 1.3568e+2 # -Range: 0-300 UO2Cl2:3H2O - UO2Cl2:3H2O = + 1.0000 UO2++ + 2.0000 Cl- + 3.0000 H2O - log_k 5.6163 - -delta_H -45.8743 kJ/mol # Calculated enthalpy of reaction UO2Cl2:3H2O + UO2Cl2:3H2O = UO2+2 + 2 Cl- + 3 H2O + log_k 5.6163 + -delta_H -45.8743 kJ/mol # Calculated enthalpy of reaction UO2Cl2:3H2O # Enthalpy of formation: -2164.8 kJ/mol - -analytic -8.4932e+001 -2.0867e-002 4.7594e+003 3.2654e+001 8.0850e+001 + -analytic -8.4932e+1 -2.0867e-2 4.7594e+3 3.2654e+1 8.085e+1 # -Range: 0-200 UO2Cl2:H2O - UO2Cl2:H2O = + 1.0000 H2O + 1.0000 UO2++ + 2.0000 Cl- - log_k 8.2880 - -delta_H -79.1977 kJ/mol # Calculated enthalpy of reaction UO2Cl2:H2O + UO2Cl2:H2O = H2O + UO2+2 + 2 Cl- + log_k 8.288 + -delta_H -79.1977 kJ/mol # Calculated enthalpy of reaction UO2Cl2:H2O # Enthalpy of formation: -1559.8 kJ/mol - -analytic -3.4458e+001 -2.0630e-002 4.1231e+003 1.4170e+001 7.0029e+001 + -analytic -3.4458e+1 -2.063e-2 4.1231e+3 1.417e+1 7.0029e+1 # -Range: 0-200 UO2ClOH:2H2O - UO2ClOH:2H2O +1.0000 H+ = + 1.0000 Cl- + 1.0000 UO2++ + 3.0000 H2O - log_k 2.3064 - -delta_H -33.1947 kJ/mol # Calculated enthalpy of reaction UO2ClOH:2H2O + UO2ClOH:2H2O + H+ = Cl- + UO2+2 + 3 H2O + log_k 2.3064 + -delta_H -33.1947 kJ/mol # Calculated enthalpy of reaction UO2ClOH:2H2O # Enthalpy of formation: -2010.4 kJ/mol - -analytic -9.1834e+001 -1.2041e-002 4.9131e+003 3.2835e+001 8.3462e+001 + -analytic -9.1834e+1 -1.2041e-2 4.9131e+3 3.2835e+1 8.3462e+1 # -Range: 0-200 UO2F2 - UO2F2 = + 1.0000 UO2++ + 2.0000 F- - log_k -7.2302 - -delta_H -36.1952 kJ/mol # Calculated enthalpy of reaction UO2F2 + UO2F2 = UO2+2 + 2 F- + log_k -7.2302 + -delta_H -36.1952 kJ/mol # Calculated enthalpy of reaction UO2F2 # Enthalpy of formation: -1653.5 kJ/mol - -analytic -2.0303e+002 -7.1028e-002 5.9356e+003 7.9627e+001 9.2679e+001 + -analytic -2.0303e+2 -7.1028e-2 5.9356e+3 7.9627e+1 9.2679e+1 # -Range: 0-300 UO2F2:3H2O - UO2F2:3H2O = + 1.0000 UO2++ + 2.0000 F- + 3.0000 H2O - log_k -7.3692 - -delta_H -12.8202 kJ/mol # Calculated enthalpy of reaction UO2F2:3H2O + UO2F2:3H2O = UO2+2 + 2 F- + 3 H2O + log_k -7.3692 + -delta_H -12.8202 kJ/mol # Calculated enthalpy of reaction UO2F2:3H2O # Enthalpy of formation: -2534.39 kJ/mol - -analytic -1.0286e+002 -2.1223e-002 3.4855e+003 3.6420e+001 5.9224e+001 + -analytic -1.0286e+2 -2.1223e-2 3.4855e+3 3.642e+1 5.9224e+1 # -Range: 0-200 UO2FOH - UO2FOH +1.0000 H+ = + 1.0000 F- + 1.0000 H2O + 1.0000 UO2++ - log_k -1.8426 - -delta_H -41.7099 kJ/mol # Calculated enthalpy of reaction UO2FOH + UO2FOH + H+ = F- + H2O + UO2+2 + log_k -1.8426 + -delta_H -41.7099 kJ/mol # Calculated enthalpy of reaction UO2FOH # Enthalpy of formation: -1598.48 kJ/mol - -analytic -4.9229e+001 -1.1984e-002 3.2086e+003 1.6244e+001 5.4503e+001 + -analytic -4.9229e+1 -1.1984e-2 3.2086e+3 1.6244e+1 5.4503e+1 # -Range: 0-200 UO2FOH:2H2O - UO2FOH:2H2O +1.0000 H+ = + 1.0000 F- + 1.0000 UO2++ + 3.0000 H2O - log_k -2.6606 - -delta_H -21.8536 kJ/mol # Calculated enthalpy of reaction UO2FOH:2H2O + UO2FOH:2H2O + H+ = F- + UO2+2 + 3 H2O + log_k -2.6606 + -delta_H -21.8536 kJ/mol # Calculated enthalpy of reaction UO2FOH:2H2O # Enthalpy of formation: -2190.01 kJ/mol - -analytic -1.0011e+002 -1.2203e-002 4.5446e+003 3.4690e+001 7.7208e+001 + -analytic -1.0011e+2 -1.2203e-2 4.5446e+3 3.469e+1 7.7208e+1 # -Range: 0-200 UO2FOH:H2O - UO2FOH:H2O +1.0000 H+ = + 1.0000 F- + 1.0000 UO2++ + 2.0000 H2O - log_k -2.2838 - -delta_H -31.5243 kJ/mol # Calculated enthalpy of reaction UO2FOH:H2O + UO2FOH:H2O + H+ = F- + UO2+2 + 2 H2O + log_k -2.2838 + -delta_H -31.5243 kJ/mol # Calculated enthalpy of reaction UO2FOH:H2O # Enthalpy of formation: -1894.5 kJ/mol - -analytic -7.4628e+001 -1.2086e-002 3.8625e+003 2.5456e+001 6.5615e+001 + -analytic -7.4628e+1 -1.2086e-2 3.8625e+3 2.5456e+1 6.5615e+1 # -Range: 0-200 UO2HPO4 - UO2HPO4 = + 1.0000 HPO4-- + 1.0000 UO2++ - log_k -12.6782 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4 + UO2HPO4 = HPO4-2 + UO2+2 + log_k -12.6782 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4 # Enthalpy of formation: 0 kcal/mol UO2HPO4:4H2O - UO2HPO4:4H2O = + 1.0000 HPO4-- + 1.0000 UO2++ + 4.0000 H2O - log_k -13.0231 - -delta_H 15.5327 kJ/mol # Calculated enthalpy of reaction UO2HPO4:4H2O + UO2HPO4:4H2O = HPO4-2 + UO2+2 + 4 H2O + log_k -13.0231 + -delta_H 15.5327 kJ/mol # Calculated enthalpy of reaction UO2HPO4:4H2O # Enthalpy of formation: -3469.97 kJ/mol - -analytic -1.1784e+002 -1.9418e-002 2.7547e+003 4.0963e+001 4.6818e+001 + -analytic -1.1784e+2 -1.9418e-2 2.7547e+3 4.0963e+1 4.6818e+1 # -Range: 0-200 UO2SO3 - UO2SO3 = + 1.0000 SO3-- + 1.0000 UO2++ - log_k -15.9812 - -delta_H 6.4504 kJ/mol # Calculated enthalpy of reaction UO2SO3 + UO2SO3 = SO3-2 + UO2+2 + log_k -15.9812 + -delta_H 6.4504 kJ/mol # Calculated enthalpy of reaction UO2SO3 # Enthalpy of formation: -1661 kJ/mol - -analytic 2.5751e+001 -1.3871e-002 -3.0305e+003 -1.1090e+001 -5.1470e+001 + -analytic 2.5751e+1 -1.3871e-2 -3.0305e+3 -1.109e+1 -5.147e+1 # -Range: 0-200 UO2SO4 - UO2SO4 = + 1.0000 SO4-- + 1.0000 UO2++ - log_k 1.9681 - -delta_H -83.4616 kJ/mol # Calculated enthalpy of reaction UO2SO4 + UO2SO4 = SO4-2 + UO2+2 + log_k 1.9681 + -delta_H -83.4616 kJ/mol # Calculated enthalpy of reaction UO2SO4 # Enthalpy of formation: -1845.14 kJ/mol - -analytic -1.5677e+002 -6.5310e-002 6.7411e+003 6.2867e+001 1.0523e+002 + -analytic -1.5677e+2 -6.531e-2 6.7411e+3 6.2867e+1 1.0523e+2 # -Range: 0-300 UO2SO4:2.5H2O - UO2SO4:2.5H2O = + 1.0000 SO4-- + 1.0000 UO2++ + 2.5000 H2O - log_k -1.4912 - -delta_H -36.1984 kJ/mol # Calculated enthalpy of reaction UO2SO4:2.5H2O + UO2SO4:2.5H2O = SO4-2 + UO2+2 + 2.5 H2O + log_k -1.4912 + -delta_H -36.1984 kJ/mol # Calculated enthalpy of reaction UO2SO4:2.5H2O # Enthalpy of formation: -2607 kJ/mol - -analytic -4.8908e+001 -1.3445e-002 2.8658e+003 1.6894e+001 4.8683e+001 + -analytic -4.8908e+1 -1.3445e-2 2.8658e+3 1.6894e+1 4.8683e+1 # -Range: 0-200 UO2SO4:3.5H2O - UO2SO4:3.5H2O = + 1.0000 SO4-- + 1.0000 UO2++ + 3.5000 H2O - log_k -1.4805 - -delta_H -27.4367 kJ/mol # Calculated enthalpy of reaction UO2SO4:3.5H2O + UO2SO4:3.5H2O = SO4-2 + UO2+2 + 3.5 H2O + log_k -1.4805 + -delta_H -27.4367 kJ/mol # Calculated enthalpy of reaction UO2SO4:3.5H2O # Enthalpy of formation: -2901.6 kJ/mol - -analytic -7.4180e+001 -1.3565e-002 3.5963e+003 2.6136e+001 6.1096e+001 + -analytic -7.418e+1 -1.3565e-2 3.5963e+3 2.6136e+1 6.1096e+1 # -Range: 0-200 UO2SO4:3H2O - UO2SO4:3H2O = + 1.0000 SO4-- + 1.0000 UO2++ + 3.0000 H2O - log_k -1.4028 - -delta_H -34.6176 kJ/mol # Calculated enthalpy of reaction UO2SO4:3H2O + UO2SO4:3H2O = SO4-2 + UO2+2 + 3 H2O + log_k -1.4028 + -delta_H -34.6176 kJ/mol # Calculated enthalpy of reaction UO2SO4:3H2O # Enthalpy of formation: -2751.5 kJ/mol - -analytic -5.0134e+001 -1.0321e-002 3.0505e+003 1.6799e+001 5.1818e+001 + -analytic -5.0134e+1 -1.0321e-2 3.0505e+3 1.6799e+1 5.1818e+1 # -Range: 0-200 UO2SO4:H2O - UO2SO4:H2O = + 1.0000 H2O + 1.0000 SO4-- + 1.0000 UO2++ - log_k -6.0233 - -delta_H -39.1783 kJ/mol # Calculated enthalpy of reaction UO2SO4:H2O + UO2SO4:H2O = H2O + SO4-2 + UO2+2 + log_k -6.0233 + -delta_H -39.1783 kJ/mol # Calculated enthalpy of reaction UO2SO4:H2O # Enthalpy of formation: -519.9 kcal/mol - -analytic -1.8879e+002 -6.9827e-002 5.5636e+003 7.4717e+001 8.6870e+001 + -analytic -1.8879e+2 -6.9827e-2 5.5636e+3 7.4717e+1 8.687e+1 # -Range: 0-300 UO3(alpha) - UO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 UO2++ - log_k 8.6391 - -delta_H -87.3383 kJ/mol # Calculated enthalpy of reaction UO3(alpha) + UO3 + 2 H+ = H2O + UO2+2 + log_k 8.6391 + -delta_H -87.3383 kJ/mol # Calculated enthalpy of reaction UO3(alpha) # Enthalpy of formation: -1217.5 kJ/mol - -analytic -1.4099e+001 -1.9063e-003 4.7742e+003 2.9478e+000 7.4501e+001 + -analytic -1.4099e+1 -1.9063e-3 4.7742e+3 2.9478e+0 7.4501e+1 # -Range: 0-300 UO3(beta) - UO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 UO2++ - log_k 8.3095 - -delta_H -84.5383 kJ/mol # Calculated enthalpy of reaction UO3(beta) + UO3 + 2 H+ = H2O + UO2+2 + log_k 8.3095 + -delta_H -84.5383 kJ/mol # Calculated enthalpy of reaction UO3(beta) # Enthalpy of formation: -1220.3 kJ/mol - -analytic -1.2298e+001 -1.7800e-003 4.5621e+003 2.3593e+000 7.1191e+001 + -analytic -1.2298e+1 -1.78e-3 4.5621e+3 2.3593e+0 7.1191e+1 # -Range: 0-300 UO3(gamma) - UO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 UO2++ - log_k 7.7073 - -delta_H -81.0383 kJ/mol # Calculated enthalpy of reaction UO3(gamma) + UO3 + 2 H+ = H2O + UO2+2 + log_k 7.7073 + -delta_H -81.0383 kJ/mol # Calculated enthalpy of reaction UO3(gamma) # Enthalpy of formation: -1223.8 kJ/mol - -analytic -1.1573e+001 -2.3560e-003 4.3124e+003 2.2305e+000 6.7294e+001 + -analytic -1.1573e+1 -2.356e-3 4.3124e+3 2.2305e+0 6.7294e+1 # -Range: 0-300 UO3:.9H2O(alpha) - UO3:.9H2O +2.0000 H+ = + 1.0000 UO2++ + 1.9000 H2O - log_k 5.0167 - -delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction UO3:.9H2O(alpha) + UO3:.9H2O + 2 H+ = UO2+2 + 1.9 H2O + log_k 5.0167 + -delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction UO3:.9H2O(alpha) # Enthalpy of formation: -1506.3 kJ/mol - -analytic -6.9286e+001 -3.0624e-003 5.5984e+003 2.2809e+001 9.5092e+001 + -analytic -6.9286e+1 -3.0624e-3 5.5984e+3 2.2809e+1 9.5092e+1 # -Range: 0-200 UO3:2H2O - UO3:2H2O +2.0000 H+ = + 1.0000 UO2++ + 3.0000 H2O - log_k 4.8333 - -delta_H -50.415 kJ/mol # Calculated enthalpy of reaction UO3:2H2O + UO3:2H2O + 2 H+ = UO2+2 + 3 H2O + log_k 4.8333 + -delta_H -50.415 kJ/mol # Calculated enthalpy of reaction UO3:2H2O # Enthalpy of formation: -1826.1 kJ/mol - -analytic -5.9530e+001 -9.8107e-003 4.4975e+003 2.1098e+001 7.0196e+001 + -analytic -5.953e+1 -9.8107e-3 4.4975e+3 2.1098e+1 7.0196e+1 # -Range: 0-300 UOBr2 - UOBr2 +2.0000 H+ = + 1.0000 H2O + 1.0000 U++++ + 2.0000 Br- - log_k 7.9722 - -delta_H -146.445 kJ/mol # Calculated enthalpy of reaction UOBr2 + UOBr2 + 2 H+ = H2O + U+4 + 2 Br- + log_k 7.9722 + -delta_H -146.445 kJ/mol # Calculated enthalpy of reaction UOBr2 # Enthalpy of formation: -973.6 kJ/mol - -analytic -2.0747e+002 -7.0500e-002 1.1746e+004 7.9629e+001 1.8334e+002 + -analytic -2.0747e+2 -7.05e-2 1.1746e+4 7.9629e+1 1.8334e+2 # -Range: 0-300 UOBr3 - UOBr3 +1.0000 H2O = + 1.0000 UO2+ + 2.0000 H+ + 3.0000 Br- - log_k 23.5651 - -delta_H -149.799 kJ/mol # Calculated enthalpy of reaction UOBr3 + UOBr3 + H2O = UO2+ + 2 H+ + 3 Br- + log_k 23.5651 + -delta_H -149.799 kJ/mol # Calculated enthalpy of reaction UOBr3 # Enthalpy of formation: -954 kJ/mol - -analytic -2.0001e+002 -8.4632e-002 1.1381e+004 8.5102e+001 1.7765e+002 + -analytic -2.0001e+2 -8.4632e-2 1.1381e+4 8.5102e+1 1.7765e+2 # -Range: 0-300 UOCl - UOCl +2.0000 H+ = + 1.0000 Cl- + 1.0000 H2O + 1.0000 U+++ - log_k 10.3872 - -delta_H -108.118 kJ/mol # Calculated enthalpy of reaction UOCl + UOCl + 2 H+ = Cl- + H2O + U+3 + log_k 10.3872 + -delta_H -108.118 kJ/mol # Calculated enthalpy of reaction UOCl # Enthalpy of formation: -833.9 kJ/mol - -analytic -1.1989e+002 -4.0791e-002 8.0834e+003 4.6600e+001 1.2617e+002 + -analytic -1.1989e+2 -4.0791e-2 8.0834e+3 4.66e+1 1.2617e+2 # -Range: 0-300 UOCl2 - UOCl2 +2.0000 H+ = + 1.0000 H2O + 1.0000 U++++ + 2.0000 Cl- - log_k 5.4559 - -delta_H -141.898 kJ/mol # Calculated enthalpy of reaction UOCl2 + UOCl2 + 2 H+ = H2O + U+4 + 2 Cl- + log_k 5.4559 + -delta_H -141.898 kJ/mol # Calculated enthalpy of reaction UOCl2 # Enthalpy of formation: -1069.3 kJ/mol - -analytic -2.2096e+002 -7.3329e-002 1.1858e+004 8.4250e+001 1.8509e+002 + -analytic -2.2096e+2 -7.3329e-2 1.1858e+4 8.425e+1 1.8509e+2 # -Range: 0-300 UOCl3 - UOCl3 +1.0000 H2O = + 1.0000 UO2+ + 2.0000 H+ + 3.0000 Cl- - log_k 12.6370 - -delta_H -100.528 kJ/mol # Calculated enthalpy of reaction UOCl3 + UOCl3 + H2O = UO2+ + 2 H+ + 3 Cl- + log_k 12.637 + -delta_H -100.528 kJ/mol # Calculated enthalpy of reaction UOCl3 # Enthalpy of formation: -1140 kJ/mol - -analytic -2.1934e+002 -8.8639e-002 9.3198e+003 9.1775e+001 1.4549e+002 + -analytic -2.1934e+2 -8.8639e-2 9.3198e+3 9.1775e+1 1.4549e+2 # -Range: 0-300 UOF2 - UOF2 +2.0000 H+ = + 1.0000 H2O + 1.0000 U++++ + 2.0000 F- - log_k -18.1473 - -delta_H -43.1335 kJ/mol # Calculated enthalpy of reaction UOF2 + UOF2 + 2 H+ = H2O + U+4 + 2 F- + log_k -18.1473 + -delta_H -43.1335 kJ/mol # Calculated enthalpy of reaction UOF2 # Enthalpy of formation: -1504.6 kJ/mol - -analytic -6.9471e+001 -2.6188e-002 2.5576e+003 2.0428e+001 4.3454e+001 + -analytic -6.9471e+1 -2.6188e-2 2.5576e+3 2.0428e+1 4.3454e+1 # -Range: 0-200 UOF2:H2O - UOF2:H2O +2.0000 H+ = + 1.0000 U++++ + 2.0000 F- + 2.0000 H2O - log_k -18.7019 - -delta_H -31.5719 kJ/mol # Calculated enthalpy of reaction UOF2:H2O + UOF2:H2O + 2 H+ = U+4 + 2 F- + 2 H2O + log_k -18.7019 + -delta_H -31.5719 kJ/mol # Calculated enthalpy of reaction UOF2:H2O # Enthalpy of formation: -1802 kJ/mol - -analytic -9.5010e+001 -2.6355e-002 3.1474e+003 2.9746e+001 5.3480e+001 + -analytic -9.501e+1 -2.6355e-2 3.1474e+3 2.9746e+1 5.348e+1 # -Range: 0-200 UOF4 - UOF4 +1.0000 H2O = + 1.0000 UO2++ + 2.0000 H+ + 4.0000 F- - log_k 4.5737 - -delta_H -149.952 kJ/mol # Calculated enthalpy of reaction UOF4 + UOF4 + H2O = UO2+2 + 2 H+ + 4 F- + log_k 4.5737 + -delta_H -149.952 kJ/mol # Calculated enthalpy of reaction UOF4 # Enthalpy of formation: -1924.6 kJ/mol - -analytic -5.9731e+000 -3.8581e-002 4.6903e+003 2.5464e+000 7.9649e+001 + -analytic -5.9731e+0 -3.8581e-2 4.6903e+3 2.5464e+0 7.9649e+1 # -Range: 0-200 UOFOH - UOFOH +3.0000 H+ = + 1.0000 F- + 1.0000 U++++ + 2.0000 H2O - log_k -8.9274 - -delta_H -71.5243 kJ/mol # Calculated enthalpy of reaction UOFOH + UOFOH + 3 H+ = F- + U+4 + 2 H2O + log_k -8.9274 + -delta_H -71.5243 kJ/mol # Calculated enthalpy of reaction UOFOH # Enthalpy of formation: -1426.7 kJ/mol - -analytic -9.2412e+001 -1.7293e-002 5.8150e+003 2.7940e+001 9.8779e+001 + -analytic -9.2412e+1 -1.7293e-2 5.815e+3 2.794e+1 9.8779e+1 # -Range: 0-200 UOFOH:.5H2O - UOFOH:.5H2O +1.0000 H+ +0.5000 O2 = + 1.0000 F- + 1.0000 UO2++ + 1.5000 H2O - log_k 24.5669 - -delta_H -200.938 kJ/mol # Calculated enthalpy of reaction UOFOH:.5H2O + UOFOH:.5H2O + H+ + 0.5 O2 = F- + UO2+2 + 1.5 H2O + log_k 24.5669 + -delta_H -200.938 kJ/mol # Calculated enthalpy of reaction UOFOH:.5H2O # Enthalpy of formation: -1576.1 kJ/mol - -analytic -1.1024e+001 -7.7180e-003 1.0019e+004 1.7305e+000 1.7014e+002 + -analytic -1.1024e+1 -7.718e-3 1.0019e+4 1.7305e+0 1.7014e+2 # -Range: 0-200 UP - UP +2.0000 O2 +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 U+++ - log_k 233.4928 - -delta_H -1487.11 kJ/mol # Calculated enthalpy of reaction UP + UP + 2 O2 + H+ = HPO4-2 + U+3 + log_k 233.4928 + -delta_H -1487.11 kJ/mol # Calculated enthalpy of reaction UP # Enthalpy of formation: -269.8 kJ/mol - -analytic -2.1649e+002 -9.0873e-002 8.3804e+004 8.1649e+001 -5.4044e+005 + -analytic -2.1649e+2 -9.0873e-2 8.3804e+4 8.1649e+1 -5.4044e+5 # -Range: 0-300 UP2 - UP2 +3.2500 O2 +1.5000 H2O = + 1.0000 H+ + 1.0000 U+++ + 2.0000 HPO4-- - log_k 360.5796 - -delta_H -2301.07 kJ/mol # Calculated enthalpy of reaction UP2 + UP2 + 3.25 O2 + 1.5 H2O = H+ + U+3 + 2 HPO4-2 + log_k 360.5796 + -delta_H -2301.07 kJ/mol # Calculated enthalpy of reaction UP2 # Enthalpy of formation: -304 kJ/mol - -analytic -2.4721e+002 -1.5005e-001 1.2243e+005 9.9521e+001 -3.9706e+005 + -analytic -2.4721e+2 -1.5005e-1 1.2243e+5 9.9521e+1 -3.9706e+5 # -Range: 0-300 UP2O7 - UP2O7 +1.0000 H2O = + 1.0000 U++++ + 2.0000 HPO4-- - log_k -32.9922 - -delta_H -37.5256 kJ/mol # Calculated enthalpy of reaction UP2O7 + UP2O7 + H2O = U+4 + 2 HPO4-2 + log_k -32.9922 + -delta_H -37.5256 kJ/mol # Calculated enthalpy of reaction UP2O7 # Enthalpy of formation: -2852 kJ/mol - -analytic -3.5910e+002 -1.3819e-001 7.6509e+003 1.3804e+002 1.1949e+002 + -analytic -3.591e+2 -1.3819e-1 7.6509e+3 1.3804e+2 1.1949e+2 # -Range: 0-300 UP2O7:20H2O - UP2O7:20H2O = + 1.0000 U++++ + 2.0000 HPO4-- + 19.0000 H2O - log_k -28.6300 - -delta_H 0 # Not possible to calculate enthalpy of reaction UP2O7:20H2O + UP2O7:20H2O = U+4 + 2 HPO4-2 + 19 H2O + log_k -28.63 + -delta_H 0 # Not possible to calculate enthalpy of reaction UP2O7:20H2O # Enthalpy of formation: 0 kcal/mol UPO5 - UPO5 +1.0000 H2O = + 1.0000 H+ + 1.0000 HPO4-- + 1.0000 UO2+ - log_k -19.5754 - -delta_H 32.6294 kJ/mol # Calculated enthalpy of reaction UPO5 + UPO5 + H2O = H+ + HPO4-2 + UO2+ + log_k -19.5754 + -delta_H 32.6294 kJ/mol # Calculated enthalpy of reaction UPO5 # Enthalpy of formation: -2064 kJ/mol - -analytic -1.5316e+002 -6.0911e-002 7.3255e+002 6.0317e+001 1.1476e+001 + -analytic -1.5316e+2 -6.0911e-2 7.3255e+2 6.0317e+1 1.1476e+1 # -Range: 0-300 US - US +2.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 HS- + 1.0000 U+++ - log_k 46.6547 - -delta_H -322.894 kJ/mol # Calculated enthalpy of reaction US + US + 2 H+ + 0.25 O2 = 0.5 H2O + HS- + U+3 + log_k 46.6547 + -delta_H -322.894 kJ/mol # Calculated enthalpy of reaction US # Enthalpy of formation: -322.2 kJ/mol - -analytic -1.0845e+002 -4.0538e-002 1.8749e+004 4.2147e+001 2.9259e+002 + -analytic -1.0845e+2 -4.0538e-2 1.8749e+4 4.2147e+1 2.9259e+2 # -Range: 0-300 US1.9 - US1.9 +1.9000 H+ = + 0.2000 U+++ + 0.8000 U++++ + 1.9000 HS- - log_k -2.2816 - -delta_H -91.486 kJ/mol # Calculated enthalpy of reaction US1.9 + US1.9 + 1.9 H+ = 0.2 U+3 + 0.8 U+4 + 1.9 HS- + log_k -2.2816 + -delta_H -91.486 kJ/mol # Calculated enthalpy of reaction US1.9 # Enthalpy of formation: -509.9 kJ/mol - -analytic -2.0534e+002 -6.8390e-002 8.8888e+003 7.8243e+001 1.3876e+002 + -analytic -2.0534e+2 -6.839e-2 8.8888e+3 7.8243e+1 1.3876e+2 # -Range: 0-300 US2 - US2 +2.0000 H+ = + 1.0000 U++++ + 2.0000 HS- - log_k -2.3324 - -delta_H -103.017 kJ/mol # Calculated enthalpy of reaction US2 + US2 + 2 H+ = U+4 + 2 HS- + log_k -2.3324 + -delta_H -103.017 kJ/mol # Calculated enthalpy of reaction US2 # Enthalpy of formation: -520.4 kJ/mol - -analytic -2.1819e+002 -7.1522e-002 9.7782e+003 8.2586e+001 1.5264e+002 + -analytic -2.1819e+2 -7.1522e-2 9.7782e+3 8.2586e+1 1.5264e+2 # -Range: 0-300 US3 - US3 +2.0000 H2O = + 1.0000 H+ + 1.0000 UO2++ + 3.0000 HS- - log_k -16.6370 - -delta_H 43.9515 kJ/mol # Calculated enthalpy of reaction US3 + US3 + 2 H2O = H+ + UO2+2 + 3 HS- + log_k -16.637 + -delta_H 43.9515 kJ/mol # Calculated enthalpy of reaction US3 # Enthalpy of formation: -539.6 kJ/mol - -analytic -2.3635e+002 -9.5877e-002 1.9170e+003 9.7726e+001 2.9982e+001 + -analytic -2.3635e+2 -9.5877e-2 1.917e+3 9.7726e+1 2.9982e+1 # -Range: 0-300 USb - USb +3.0000 H+ +1.5000 O2 = + 1.0000 Sb(OH)3 + 1.0000 U+++ - log_k 176.0723 - -delta_H -1106.19 kJ/mol # Calculated enthalpy of reaction USb + USb + 3 H+ + 1.5 O2 = Sb(OH)3 + U+3 + log_k 176.0723 + -delta_H -1106.19 kJ/mol # Calculated enthalpy of reaction USb # Enthalpy of formation: -138.5 kJ/mol USb2 - USb2 +3.0000 H+ +2.2500 O2 +1.5000 H2O = + 1.0000 U+++ + 2.0000 Sb(OH)3 - log_k 223.1358 - -delta_H -1407.02 kJ/mol # Calculated enthalpy of reaction USb2 + USb2 + 3 H+ + 2.25 O2 + 1.5 H2O = U+3 + 2 Sb(OH)3 + log_k 223.1358 + -delta_H -1407.02 kJ/mol # Calculated enthalpy of reaction USb2 # Enthalpy of formation: -173.6 kJ/mol Uranium-selenide - 1.0USe +1.7500 O2 +1.0000 H+ = + 0.5000 H2O + 1.0000 SeO3-- + 1.0000 U+++ - log_k 125.6086 - -delta_H -844.278 kJ/mol # Calculated enthalpy of reaction Uranium-selenide + 1 USe + 1.75 O2 + H+ = 0.5 H2O + SeO3-2 + U+3 + log_k 125.6086 + -delta_H -844.278 kJ/mol # Calculated enthalpy of reaction Uranium-selenide # Enthalpy of formation: -275.7 kJ/mol - -analytic -1.0853e+002 -7.6251e-002 4.3230e+004 4.5189e+001 6.7460e+002 + -analytic -1.0853e+2 -7.6251e-2 4.323e+4 4.5189e+1 6.746e+2 # -Range: 0-300 USe2(alpha) - USe2 +2.7500 O2 +0.5000 H2O = + 1.0000 H+ + 1.0000 U+++ + 2.0000 SeO3-- - log_k 125.4445 - -delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(alpha) + USe2 + 2.75 O2 + 0.5 H2O = H+ + U+3 + 2 SeO3-2 + log_k 125.4445 + -delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(alpha) # Enthalpy of formation: -427 kJ/mol - -analytic -2.0454e+002 -1.4191e-001 4.6114e+004 8.7906e+001 7.1963e+002 + -analytic -2.0454e+2 -1.4191e-1 4.6114e+4 8.7906e+1 7.1963e+2 # -Range: 0-300 USe2(beta) - USe2 +2.7500 O2 +0.5000 H2O = + 1.0000 H+ + 1.0000 U+++ + 2.0000 SeO3-- - log_k 125.2868 - -delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(beta) + USe2 + 2.75 O2 + 0.5 H2O = H+ + U+3 + 2 SeO3-2 + log_k 125.2868 + -delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(beta) # Enthalpy of formation: -427 kJ/mol - -analytic -2.0334e+002 -1.4147e-001 4.6082e+004 8.7349e+001 7.1913e+002 + -analytic -2.0334e+2 -1.4147e-1 4.6082e+4 8.7349e+1 7.1913e+2 # -Range: 0-300 USe3 - USe3 +3.7500 O2 +1.5000 H2O = + 1.0000 U+++ + 3.0000 H+ + 3.0000 SeO3-- - log_k 147.2214 - -delta_H -1090.42 kJ/mol # Calculated enthalpy of reaction USe3 + USe3 + 3.75 O2 + 1.5 H2O = U+3 + 3 H+ + 3 SeO3-2 + log_k 147.2214 + -delta_H -1090.42 kJ/mol # Calculated enthalpy of reaction USe3 # Enthalpy of formation: -452 kJ/mol - -analytic 4.9201e+002 -1.3720e-002 3.2168e+004 -1.8131e+002 5.4609e+002 + -analytic 4.9201e+2 -1.372e-2 3.2168e+4 -1.8131e+2 5.4609e+2 # -Range: 0-200 Umangite - Cu3Se2 = + 1.0000 Cu++ + 2.0000 Cu+ + 2.0000 Se-- - log_k -93.8412 - -delta_H 0 # Not possible to calculate enthalpy of reaction Umangite + Cu3Se2 = Cu+2 + 2 Cu+ + 2 Se-2 + log_k -93.8412 + -delta_H 0 # Not possible to calculate enthalpy of reaction Umangite # Enthalpy of formation: -25 kcal/mol - -analytic -7.2308e+001 -2.2566e-003 -2.0738e+004 1.9677e+001 -3.5214e+002 + -analytic -7.2308e+1 -2.2566e-3 -2.0738e+4 1.9677e+1 -3.5214e+2 # -Range: 0-200 Uraninite - UO2 +4.0000 H+ = + 1.0000 U++++ + 2.0000 H2O - log_k -4.8372 - -delta_H -77.8767 kJ/mol # Calculated enthalpy of reaction Uraninite + UO2 + 4 H+ = U+4 + 2 H2O + log_k -4.8372 + -delta_H -77.8767 kJ/mol # Calculated enthalpy of reaction Uraninite # Enthalpy of formation: -1085 kJ/mol - -analytic -7.5776e+001 -1.0558e-002 5.9677e+003 2.1853e+001 9.3142e+001 + -analytic -7.5776e+1 -1.0558e-2 5.9677e+3 2.1853e+1 9.3142e+1 # -Range: 0-300 Uranocircite - Ba(UO2)2(PO4)2 +2.0000 H+ = + 1.0000 Ba++ + 2.0000 HPO4-- + 2.0000 UO2++ - log_k -19.8057 - -delta_H -72.3317 kJ/mol # Calculated enthalpy of reaction Uranocircite + Ba(UO2)2(PO4)2 + 2 H+ = Ba+2 + 2 HPO4-2 + 2 UO2+2 + log_k -19.8057 + -delta_H -72.3317 kJ/mol # Calculated enthalpy of reaction Uranocircite # Enthalpy of formation: -1215.94 kcal/mol - -analytic -3.6843e+001 -4.3076e-002 1.2427e+003 1.0384e+001 2.1115e+001 + -analytic -3.6843e+1 -4.3076e-2 1.2427e+3 1.0384e+1 2.1115e+1 # -Range: 0-200 Uranophane - Ca(UO2)2(SiO3)2(OH)2 +6.0000 H+ = + 1.0000 Ca++ + 2.0000 SiO2 + 2.0000 UO2++ + 4.0000 H2O - log_k 17.2850 - -delta_H 0 # Not possible to calculate enthalpy of reaction Uranophane + Ca(UO2)2(SiO3)2(OH)2 + 6 H+ = Ca+2 + 2 SiO2 + 2 UO2+2 + 4 H2O + log_k 17.285 + -delta_H 0 # Not possible to calculate enthalpy of reaction Uranophane # Enthalpy of formation: 0 kcal/mol V - V +3.0000 H+ +0.7500 O2 = + 1.0000 V+++ + 1.5000 H2O - log_k 106.9435 - -delta_H -680.697 kJ/mol # Calculated enthalpy of reaction V + V + 3 H+ + 0.75 O2 = V+3 + 1.5 H2O + log_k 106.9435 + -delta_H -680.697 kJ/mol # Calculated enthalpy of reaction V # Enthalpy of formation: 0 kJ/mol - -analytic -1.0508e+002 -2.1334e-002 4.0364e+004 3.5012e+001 -3.2290e+005 + -analytic -1.0508e+2 -2.1334e-2 4.0364e+4 3.5012e+1 -3.229e+5 # -Range: 0-300 V2O4 - V2O4 +4.0000 H+ = + 2.0000 H2O + 2.0000 VO++ - log_k 8.5719 - -delta_H -117.564 kJ/mol # Calculated enthalpy of reaction V2O4 + V2O4 + 4 H+ = 2 H2O + 2 VO+2 + log_k 8.5719 + -delta_H -117.564 kJ/mol # Calculated enthalpy of reaction V2O4 # Enthalpy of formation: -1427.31 kJ/mol - -analytic -1.4429e+002 -3.7423e-002 9.7046e+003 5.3125e+001 1.5147e+002 + -analytic -1.4429e+2 -3.7423e-2 9.7046e+3 5.3125e+1 1.5147e+2 # -Range: 0-300 V3O5 - V3O5 +8.0000 H+ = + 1.0000 VO++ + 2.0000 V+++ + 4.0000 H2O - log_k 13.4312 - -delta_H -218.857 kJ/mol # Calculated enthalpy of reaction V3O5 + V3O5 + 8 H+ = VO+2 + 2 V+3 + 4 H2O + log_k 13.4312 + -delta_H -218.857 kJ/mol # Calculated enthalpy of reaction V3O5 # Enthalpy of formation: -1933.17 kJ/mol - -analytic -1.7652e+002 -2.1959e-002 1.6814e+004 5.6618e+001 2.8559e+002 + -analytic -1.7652e+2 -2.1959e-2 1.6814e+4 5.6618e+1 2.8559e+2 # -Range: 0-200 V4O7 - V4O7 +10.0000 H+ = + 2.0000 V+++ + 2.0000 VO++ + 5.0000 H2O - log_k 18.7946 - -delta_H -284.907 kJ/mol # Calculated enthalpy of reaction V4O7 + V4O7 + 10 H+ = 2 V+3 + 2 VO+2 + 5 H2O + log_k 18.7946 + -delta_H -284.907 kJ/mol # Calculated enthalpy of reaction V4O7 # Enthalpy of formation: -2639.56 kJ/mol - -analytic -2.2602e+002 -3.0261e-002 2.1667e+004 7.3214e+001 3.6800e+002 + -analytic -2.2602e+2 -3.0261e-2 2.1667e+4 7.3214e+1 3.68e+2 # -Range: 0-200 Vaesite - NiS2 +1.0000 H2O = + 0.2500 H+ + 0.2500 SO4-- + 1.0000 Ni++ + 1.7500 HS- - log_k -26.7622 - -delta_H 110.443 kJ/mol # Calculated enthalpy of reaction Vaesite + NiS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Ni+2 + 1.75 HS- + log_k -26.7622 + -delta_H 110.443 kJ/mol # Calculated enthalpy of reaction Vaesite # Enthalpy of formation: -32.067 kcal/mol - -analytic 1.6172e+001 -2.2673e-002 -8.2514e+003 -3.4392e+000 -1.4013e+002 + -analytic 1.6172e+1 -2.2673e-2 -8.2514e+3 -3.4392e+0 -1.4013e+2 # -Range: 0-200 Vivianite - Fe3(PO4)2:8H2O +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Fe++ + 8.0000 H2O - log_k -4.7237 - -delta_H 0 # Not possible to calculate enthalpy of reaction Vivianite + Fe3(PO4)2:8H2O + 2 H+ = 2 HPO4-2 + 3 Fe+2 + 8 H2O + log_k -4.7237 + -delta_H 0 # Not possible to calculate enthalpy of reaction Vivianite # Enthalpy of formation: 0 kcal/mol W - W +1.5000 O2 +1.0000 H2O = + 1.0000 WO4-- + 2.0000 H+ - log_k 123.4334 - -delta_H -771.668 kJ/mol # Calculated enthalpy of reaction W + W + 1.5 O2 + H2O = WO4-2 + 2 H+ + log_k 123.4334 + -delta_H -771.668 kJ/mol # Calculated enthalpy of reaction W # Enthalpy of formation: 0 kJ/mol - -analytic -1.0433e+002 -6.9470e-002 4.0134e+004 4.5993e+001 6.2629e+002 + -analytic -1.0433e+2 -6.947e-2 4.0134e+4 4.5993e+1 6.2629e+2 # -Range: 0-300 Wairakite - CaAl2Si4O10(OH)4 +8.0000 H+ = + 1.0000 Ca++ + 2.0000 Al+++ + 4.0000 SiO2 + 6.0000 H2O - log_k 18.0762 - -delta_H -237.781 kJ/mol # Calculated enthalpy of reaction Wairakite + CaAl2Si4O10(OH)4 + 8 H+ = Ca+2 + 2 Al+3 + 4 SiO2 + 6 H2O + log_k 18.0762 + -delta_H -237.781 kJ/mol # Calculated enthalpy of reaction Wairakite # Enthalpy of formation: -1579.33 kcal/mol - -analytic -1.7914e+001 3.2944e-003 2.2782e+004 -9.0981e+000 -1.6934e+006 + -analytic -1.7914e+1 3.2944e-3 2.2782e+4 -9.0981e+0 -1.6934e+6 # -Range: 0-300 Weeksite - K2(UO2)2(Si2O5)3:4H2O +6.0000 H+ = + 2.0000 K+ + 2.0000 UO2++ + 6.0000 SiO2 + 7.0000 H2O - log_k 15.3750 - -delta_H 0 # Not possible to calculate enthalpy of reaction Weeksite + K2(UO2)2(Si2O5)3:4H2O + 6 H+ = 2 K+ + 2 UO2+2 + 6 SiO2 + 7 H2O + log_k 15.375 + -delta_H 0 # Not possible to calculate enthalpy of reaction Weeksite # Enthalpy of formation: 0 kcal/mol Whitlockite - Ca3(PO4)2 +2.0000 H+ = + 2.0000 HPO4-- + 3.0000 Ca++ - log_k -4.2249 - -delta_H -116.645 kJ/mol # Calculated enthalpy of reaction Whitlockite + Ca3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Ca+2 + log_k -4.2249 + -delta_H -116.645 kJ/mol # Calculated enthalpy of reaction Whitlockite # Enthalpy of formation: -4096.77 kJ/mol - -analytic -5.3543e+002 -1.8842e-001 1.7176e+004 2.1406e+002 2.6817e+002 + -analytic -5.3543e+2 -1.8842e-1 1.7176e+4 2.1406e+2 2.6817e+2 # -Range: 0-300 Wilkmanite - Ni3Se4 +1.0000 H2O = + 0.5000 O2 + 2.0000 H+ + 3.0000 Ni++ + 4.0000 Se-- - log_k -152.8793 - -delta_H 0 # Not possible to calculate enthalpy of reaction Wilkmanite + Ni3Se4 + H2O = 0.5 O2 + 2 H+ + 3 Ni+2 + 4 Se-2 + log_k -152.8793 + -delta_H 0 # Not possible to calculate enthalpy of reaction Wilkmanite # Enthalpy of formation: -60.285 kcal/mol - -analytic -1.9769e+002 -4.9968e-002 -2.8208e+004 6.2863e+001 -1.1322e+005 + -analytic -1.9769e+2 -4.9968e-2 -2.8208e+4 6.2863e+1 -1.1322e+5 # -Range: 0-300 Witherite - BaCO3 +1.0000 H+ = + 1.0000 Ba++ + 1.0000 HCO3- - log_k -2.9965 - -delta_H 17.1628 kJ/mol # Calculated enthalpy of reaction Witherite + BaCO3 + H+ = Ba+2 + HCO3- + log_k -2.9965 + -delta_H 17.1628 kJ/mol # Calculated enthalpy of reaction Witherite # Enthalpy of formation: -297.5 kcal/mol - -analytic -1.2585e+002 -4.4315e-002 2.0227e+003 5.2239e+001 3.1600e+001 + -analytic -1.2585e+2 -4.4315e-2 2.0227e+3 5.2239e+1 3.16e+1 # -Range: 0-300 Wollastonite - CaSiO3 +2.0000 H+ = + 1.0000 Ca++ + 1.0000 H2O + 1.0000 SiO2 - log_k 13.7605 - -delta_H -76.5756 kJ/mol # Calculated enthalpy of reaction Wollastonite + CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2 + log_k 13.7605 + -delta_H -76.5756 kJ/mol # Calculated enthalpy of reaction Wollastonite # Enthalpy of formation: -389.59 kcal/mol - -analytic 3.0931e+001 6.7466e-003 5.1749e+003 -1.3209e+001 -3.4579e+005 + -analytic 3.0931e+1 6.7466e-3 5.1749e+3 -1.3209e+1 -3.4579e+5 # -Range: 0-300 Wurtzite - ZnS +1.0000 H+ = + 1.0000 HS- + 1.0000 Zn++ - log_k -9.1406 - -delta_H 22.3426 kJ/mol # Calculated enthalpy of reaction Wurtzite + ZnS + H+ = HS- + Zn+2 + log_k -9.1406 + -delta_H 22.3426 kJ/mol # Calculated enthalpy of reaction Wurtzite # Enthalpy of formation: -45.85 kcal/mol - -analytic -1.5446e+002 -4.8874e-002 2.4551e+003 6.1278e+001 3.8355e+001 + -analytic -1.5446e+2 -4.8874e-2 2.4551e+3 6.1278e+1 3.8355e+1 # -Range: 0-300 Wustite - Fe.947O +2.0000 H+ = + 0.1060 Fe+++ + 0.8410 Fe++ + 1.0000 H2O - log_k 12.4113 - -delta_H -102.417 kJ/mol # Calculated enthalpy of reaction Wustite + Fe.947O + 2 H+ = 0.106 Fe+3 + 0.841 Fe+2 + H2O + log_k 12.4113 + -delta_H -102.417 kJ/mol # Calculated enthalpy of reaction Wustite # Enthalpy of formation: -266.265 kJ/mol - -analytic -7.6919e+001 -1.8433e-002 7.3823e+003 2.8312e+001 1.1522e+002 + -analytic -7.6919e+1 -1.8433e-2 7.3823e+3 2.8312e+1 1.1522e+2 # -Range: 0-300 Xonotlite - Ca6Si6O17(OH)2 +12.0000 H+ = + 6.0000 Ca++ + 6.0000 SiO2 + 7.0000 H2O - log_k 91.8267 - -delta_H -495.457 kJ/mol # Calculated enthalpy of reaction Xonotlite + Ca6Si6O17(OH)2 + 12 H+ = 6 Ca+2 + 6 SiO2 + 7 H2O + log_k 91.8267 + -delta_H -495.457 kJ/mol # Calculated enthalpy of reaction Xonotlite # Enthalpy of formation: -2397.25 kcal/mol - -analytic 1.6080e+003 3.7309e-001 -2.2548e+004 -6.2716e+002 -3.8346e+002 + -analytic 1.608e+3 3.7309e-1 -2.2548e+4 -6.2716e+2 -3.8346e+2 # -Range: 0-200 Y - Y +3.0000 H+ +0.7500 O2 = + 1.0000 Y+++ + 1.5000 H2O - log_k 184.5689 - -delta_H -1134.7 kJ/mol # Calculated enthalpy of reaction Y + Y + 3 H+ + 0.75 O2 = Y+3 + 1.5 H2O + log_k 184.5689 + -delta_H -1134.7 kJ/mol # Calculated enthalpy of reaction Y # Enthalpy of formation: 0 kJ/mol - -analytic -6.2641e+001 -2.8062e-002 5.9667e+004 2.2394e+001 9.3107e+002 + -analytic -6.2641e+1 -2.8062e-2 5.9667e+4 2.2394e+1 9.3107e+2 # -Range: 0-300 Yb - Yb +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Yb++ - log_k 137.1930 - -delta_H -810.303 kJ/mol # Calculated enthalpy of reaction Yb + Yb + 2 H+ + 0.5 O2 = H2O + Yb+2 + log_k 137.193 + -delta_H -810.303 kJ/mol # Calculated enthalpy of reaction Yb # Enthalpy of formation: 0 kJ/mol - -analytic -7.4712e+001 -2.0993e-002 4.4129e+004 2.8341e+001 6.8862e+002 + -analytic -7.4712e+1 -2.0993e-2 4.4129e+4 2.8341e+1 6.8862e+2 # -Range: 0-300 Yb(OH)3 - Yb(OH)3 +3.0000 H+ = + 1.0000 Yb+++ + 3.0000 H2O - log_k 14.6852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3 + Yb(OH)3 + 3 H+ = Yb+3 + 3 H2O + log_k 14.6852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3 # Enthalpy of formation: 0 kcal/mol Yb(OH)3(am) - Yb(OH)3 +3.0000 H+ = + 1.0000 Yb+++ + 3.0000 H2O - log_k 18.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3(am) + Yb(OH)3 + 3 H+ = Yb+3 + 3 H2O + log_k 18.9852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3(am) # Enthalpy of formation: 0 kcal/mol Yb2(CO3)3 - Yb2(CO3)3 +3.0000 H+ = + 2.0000 Yb+++ + 3.0000 HCO3- - log_k -2.3136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb2(CO3)3 + Yb2(CO3)3 + 3 H+ = 2 Yb+3 + 3 HCO3- + log_k -2.3136 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb2(CO3)3 # Enthalpy of formation: 0 kcal/mol Yb2O3 - Yb2O3 +6.0000 H+ = + 2.0000 Yb+++ + 3.0000 H2O - log_k 47.8000 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb2O3 + Yb2O3 + 6 H+ = 2 Yb+3 + 3 H2O + log_k 47.8 + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb2O3 # Enthalpy of formation: 0 kcal/mol YbF3:.5H2O - YbF3:.5H2O = + 0.5000 H2O + 1.0000 Yb+++ + 3.0000 F- - log_k -16.0000 - -delta_H 0 # Not possible to calculate enthalpy of reaction YbF3:.5H2O + YbF3:.5H2O = 0.5 H2O + Yb+3 + 3 F- + log_k -16 + -delta_H 0 # Not possible to calculate enthalpy of reaction YbF3:.5H2O # Enthalpy of formation: 0 kcal/mol YbPO4:10H2O - YbPO4:10H2O +1.0000 H+ = + 1.0000 HPO4-- + 1.0000 Yb+++ + 10.0000 H2O - log_k -11.7782 - -delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4:10H2O + YbPO4:10H2O + H+ = HPO4-2 + Yb+3 + 10 H2O + log_k -11.7782 + -delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4:10H2O # Enthalpy of formation: 0 kcal/mol Zincite - ZnO +2.0000 H+ = + 1.0000 H2O + 1.0000 Zn++ - log_k 11.2087 - -delta_H -88.7638 kJ/mol # Calculated enthalpy of reaction Zincite + ZnO + 2 H+ = H2O + Zn+2 + log_k 11.2087 + -delta_H -88.7638 kJ/mol # Calculated enthalpy of reaction Zincite # Enthalpy of formation: -350.46 kJ/mol - -analytic -8.6681e+001 -1.9324e-002 7.1034e+003 3.2256e+001 1.1087e+002 + -analytic -8.6681e+1 -1.9324e-2 7.1034e+3 3.2256e+1 1.1087e+2 # -Range: 0-300 Zircon - ZrSiO4 +2.0000 H+ = + 1.0000 SiO2 + 1.0000 Zr(OH)2++ - log_k -15.4193 - -delta_H 64.8635 kJ/mol # Calculated enthalpy of reaction Zircon + ZrSiO4 + 2 H+ = SiO2 + Zr(OH)2+2 + log_k -15.4193 + -delta_H 64.8635 kJ/mol # Calculated enthalpy of reaction Zircon # Enthalpy of formation: -2033.4 kJ/mol - -analytic 9.2639e+000 6.5416e-003 5.0759e+002 -8.4547e+000 -6.6155e+005 + -analytic 9.2639e+0 6.5416e-3 5.0759e+2 -8.4547e+0 -6.6155e+5 # -Range: 0-300 Zn - Zn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Zn++ - log_k 68.8035 - -delta_H -433.157 kJ/mol # Calculated enthalpy of reaction Zn + Zn + 2 H+ + 0.5 O2 = H2O + Zn+2 + log_k 68.8035 + -delta_H -433.157 kJ/mol # Calculated enthalpy of reaction Zn # Enthalpy of formation: 0 kJ/mol - -analytic -6.4131e+001 -2.0009e-002 2.3921e+004 2.3702e+001 3.7329e+002 + -analytic -6.4131e+1 -2.0009e-2 2.3921e+4 2.3702e+1 3.7329e+2 # -Range: 0-300 Zn(BO2)2 - Zn(BO2)2 +2.0000 H+ +2.0000 H2O = + 1.0000 Zn++ + 2.0000 B(OH)3 - log_k 8.3130 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(BO2)2 + Zn(BO2)2 + 2 H+ + 2 H2O = Zn+2 + 2 B(OH)3 + log_k 8.313 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(BO2)2 # Enthalpy of formation: 0 kcal/mol Zn(ClO4)2:6H2O - Zn(ClO4)2:6H2O = + 1.0000 Zn++ + 2.0000 ClO4- + 6.0000 H2O - log_k 5.6474 - -delta_H 6.31871 kJ/mol # Calculated enthalpy of reaction Zn(ClO4)2:6H2O + Zn(ClO4)2:6H2O = Zn+2 + 2 ClO4- + 6 H2O + log_k 5.6474 + -delta_H 6.31871 kJ/mol # Calculated enthalpy of reaction Zn(ClO4)2:6H2O # Enthalpy of formation: -2133.39 kJ/mol - -analytic -1.8191e+002 -9.1383e-003 7.4822e+003 6.6751e+001 1.2712e+002 + -analytic -1.8191e+2 -9.1383e-3 7.4822e+3 6.6751e+1 1.2712e+2 # -Range: 0-200 Zn(IO3)2 - Zn(IO3)2 = + 1.0000 Zn++ + 2.0000 IO3- - log_k -5.3193 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(IO3)2 + Zn(IO3)2 = Zn+2 + 2 IO3- + log_k -5.3193 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(IO3)2 # Enthalpy of formation: 0 kcal/mol Zn(NO3)2:6H2O - Zn(NO3)2:6H2O = + 1.0000 Zn++ + 2.0000 NO3- + 6.0000 H2O - log_k 3.4102 - -delta_H 24.7577 kJ/mol # Calculated enthalpy of reaction Zn(NO3)2:6H2O + Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O + log_k 3.4102 + -delta_H 24.7577 kJ/mol # Calculated enthalpy of reaction Zn(NO3)2:6H2O # Enthalpy of formation: -2306.8 kJ/mol - -analytic -1.7152e+002 -1.6875e-002 5.6291e+003 6.5094e+001 9.5649e+001 + -analytic -1.7152e+2 -1.6875e-2 5.6291e+3 6.5094e+1 9.5649e+1 # -Range: 0-200 Zn(OH)2(beta) - Zn(OH)2 +2.0000 H+ = + 1.0000 Zn++ + 2.0000 H2O - log_k 11.9341 - -delta_H -83.2111 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(beta) + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.9341 + -delta_H -83.2111 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(beta) # Enthalpy of formation: -641.851 kJ/mol - -analytic -7.7810e+001 -7.8548e-003 7.1994e+003 2.7455e+001 1.2228e+002 + -analytic -7.781e+1 -7.8548e-3 7.1994e+3 2.7455e+1 1.2228e+2 # -Range: 0-200 Zn(OH)2(epsilon) - Zn(OH)2 +2.0000 H+ = + 1.0000 Zn++ + 2.0000 H2O - log_k 11.6625 - -delta_H -81.7811 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(epsilon) + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.6625 + -delta_H -81.7811 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(epsilon) # Enthalpy of formation: -643.281 kJ/mol - -analytic -7.7938e+001 -7.8767e-003 7.1282e+003 2.7496e+001 1.2107e+002 + -analytic -7.7938e+1 -7.8767e-3 7.1282e+3 2.7496e+1 1.2107e+2 # -Range: 0-200 Zn(OH)2(gamma) - Zn(OH)2 +2.0000 H+ = + 1.0000 Zn++ + 2.0000 H2O - log_k 11.8832 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2(gamma) + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.8832 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2(gamma) # Enthalpy of formation: 0 kcal/mol Zn2(OH)3Cl - Zn2(OH)3Cl +3.0000 H+ = + 1.0000 Cl- + 2.0000 Zn++ + 3.0000 H2O - log_k 15.2921 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2(OH)3Cl + Zn2(OH)3Cl + 3 H+ = Cl- + 2 Zn+2 + 3 H2O + log_k 15.2921 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2(OH)3Cl # Enthalpy of formation: 0 kcal/mol Zn2SO4(OH)2 - Zn2SO4(OH)2 +2.0000 H+ = + 1.0000 SO4-- + 2.0000 H2O + 2.0000 Zn++ - log_k 7.5816 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2SO4(OH)2 + Zn2SO4(OH)2 + 2 H+ = SO4-2 + 2 H2O + 2 Zn+2 + log_k 7.5816 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2SO4(OH)2 # Enthalpy of formation: 0 kcal/mol Zn2SiO4 - Zn2SiO4 +4.0000 H+ = + 1.0000 SiO2 + 2.0000 H2O + 2.0000 Zn++ - log_k 13.8695 - -delta_H -119.399 kJ/mol # Calculated enthalpy of reaction Zn2SiO4 + Zn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Zn+2 + log_k 13.8695 + -delta_H -119.399 kJ/mol # Calculated enthalpy of reaction Zn2SiO4 # Enthalpy of formation: -1636.75 kJ/mol - -analytic 2.0970e+002 5.3663e-002 -1.2724e+002 -8.5445e+001 -2.2336e+000 + -analytic 2.097e+2 5.3663e-2 -1.2724e+2 -8.5445e+1 -2.2336e+0 # -Range: 0-200 Zn2TiO4 - Zn2TiO4 +4.0000 H+ = + 1.0000 Ti(OH)4 + 2.0000 Zn++ - log_k 12.3273 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2TiO4 + Zn2TiO4 + 4 H+ = Ti(OH)4 + 2 Zn+2 + log_k 12.3273 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2TiO4 # Enthalpy of formation: -1647.85 kJ/mol Zn3(AsO4)2 - Zn3(AsO4)2 +4.0000 H+ = + 2.0000 H2AsO4- + 3.0000 Zn++ - log_k 9.3122 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn3(AsO4)2 + Zn3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Zn+2 + log_k 9.3122 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn3(AsO4)2 # Enthalpy of formation: 0 kcal/mol Zn3O(SO4)2 - Zn3O(SO4)2 +2.0000 H+ = + 1.0000 H2O + 2.0000 SO4-- + 3.0000 Zn++ - log_k 19.1188 - -delta_H -258.253 kJ/mol # Calculated enthalpy of reaction Zn3O(SO4)2 + Zn3O(SO4)2 + 2 H+ = H2O + 2 SO4-2 + 3 Zn+2 + log_k 19.1188 + -delta_H -258.253 kJ/mol # Calculated enthalpy of reaction Zn3O(SO4)2 # Enthalpy of formation: -2306.95 kJ/mol - -analytic -3.9661e+001 -4.3860e-002 1.1301e+004 1.3709e+001 1.9193e+002 + -analytic -3.9661e+1 -4.386e-2 1.1301e+4 1.3709e+1 1.9193e+2 # -Range: 0-200 Zn5(NO3)2(OH)8 - Zn5(NO3)2(OH)8 +8.0000 H+ = + 2.0000 NO3- + 5.0000 Zn++ + 8.0000 H2O - log_k 42.6674 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn5(NO3)2(OH)8 + Zn5(NO3)2(OH)8 + 8 H+ = 2 NO3- + 5 Zn+2 + 8 H2O + log_k 42.6674 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn5(NO3)2(OH)8 # Enthalpy of formation: 0 kcal/mol ZnBr2 - ZnBr2 = + 1.0000 Zn++ + 2.0000 Br- - log_k 7.5787 - -delta_H -67.7622 kJ/mol # Calculated enthalpy of reaction ZnBr2 + ZnBr2 = Zn+2 + 2 Br- + log_k 7.5787 + -delta_H -67.7622 kJ/mol # Calculated enthalpy of reaction ZnBr2 # Enthalpy of formation: -328.63 kJ/mol - -analytic 6.5789e-002 -2.1477e-002 1.9840e+003 2.9302e+000 3.3691e+001 + -analytic 6.5789e-2 -2.1477e-2 1.984e+3 2.9302e+0 3.3691e+1 # -Range: 0-200 ZnBr2:2H2O - ZnBr2:2H2O = + 1.0000 Zn++ + 2.0000 Br- + 2.0000 H2O - log_k 5.2999 - -delta_H -30.9268 kJ/mol # Calculated enthalpy of reaction ZnBr2:2H2O + ZnBr2:2H2O = Zn+2 + 2 Br- + 2 H2O + log_k 5.2999 + -delta_H -30.9268 kJ/mol # Calculated enthalpy of reaction ZnBr2:2H2O # Enthalpy of formation: -937.142 kJ/mol - -analytic -4.9260e+001 -2.1682e-002 2.4325e+003 2.1360e+001 4.1324e+001 + -analytic -4.926e+1 -2.1682e-2 2.4325e+3 2.136e+1 4.1324e+1 # -Range: 0-200 ZnCO3:H2O - ZnCO3:H2O +1.0000 H+ = + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Zn++ - log_k 0.1398 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3:H2O + ZnCO3:H2O + H+ = H2O + HCO3- + Zn+2 + log_k 0.1398 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3:H2O # Enthalpy of formation: 0 kcal/mol ZnCl2 - ZnCl2 = + 1.0000 Zn++ + 2.0000 Cl- - log_k 7.0880 - -delta_H -72.4548 kJ/mol # Calculated enthalpy of reaction ZnCl2 + ZnCl2 = Zn+2 + 2 Cl- + log_k 7.088 + -delta_H -72.4548 kJ/mol # Calculated enthalpy of reaction ZnCl2 # Enthalpy of formation: -415.09 kJ/mol - -analytic -1.6157e+001 -2.5405e-002 2.6505e+003 8.8584e+000 4.5015e+001 + -analytic -1.6157e+1 -2.5405e-2 2.6505e+3 8.8584e+0 4.5015e+1 # -Range: 0-200 ZnCl2(NH3)2 - ZnCl2(NH3)2 = + 1.0000 Zn++ + 2.0000 Cl- + 2.0000 NH3 - log_k -6.9956 - -delta_H 27.2083 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)2 + ZnCl2(NH3)2 = Zn+2 + 2 Cl- + 2 NH3 + log_k -6.9956 + -delta_H 27.2083 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)2 # Enthalpy of formation: -677.427 kJ/mol - -analytic -5.9409e+001 -2.2698e-002 -2.9178e+002 2.4308e+001 -4.9341e+000 + -analytic -5.9409e+1 -2.2698e-2 -2.9178e+2 2.4308e+1 -4.9341e+0 # -Range: 0-200 ZnCl2(NH3)4 - ZnCl2(NH3)4 = + 1.0000 Zn++ + 2.0000 Cl- + 4.0000 NH3 - log_k -6.6955 - -delta_H 56.2004 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)4 + ZnCl2(NH3)4 = Zn+2 + 2 Cl- + 4 NH3 + log_k -6.6955 + -delta_H 56.2004 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)4 # Enthalpy of formation: -869.093 kJ/mol - -analytic -9.9769e+001 -1.9793e-002 4.2916e+002 3.9412e+001 7.3223e+000 + -analytic -9.9769e+1 -1.9793e-2 4.2916e+2 3.9412e+1 7.3223e+0 # -Range: 0-200 ZnCl2(NH3)6 - ZnCl2(NH3)6 = + 1.0000 Zn++ + 2.0000 Cl- + 6.0000 NH3 - log_k -4.7311 - -delta_H 77.4225 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)6 + ZnCl2(NH3)6 = Zn+2 + 2 Cl- + 6 NH3 + log_k -4.7311 + -delta_H 77.4225 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)6 # Enthalpy of formation: -1052.99 kJ/mol - -analytic -1.3984e+002 -1.6896e-002 1.5559e+003 5.4524e+001 2.6470e+001 + -analytic -1.3984e+2 -1.6896e-2 1.5559e+3 5.4524e+1 2.647e+1 # -Range: 0-200 ZnCr2O4 - ZnCr2O4 +8.0000 H+ = + 1.0000 Zn++ + 2.0000 Cr+++ + 4.0000 H2O - log_k 7.9161 - -delta_H -221.953 kJ/mol # Calculated enthalpy of reaction ZnCr2O4 + ZnCr2O4 + 8 H+ = Zn+2 + 2 Cr+3 + 4 H2O + log_k 7.9161 + -delta_H -221.953 kJ/mol # Calculated enthalpy of reaction ZnCr2O4 # Enthalpy of formation: -370.88 kcal/mol - -analytic -1.7603e+002 -1.0217e-002 1.7414e+004 5.1966e+001 2.9577e+002 + -analytic -1.7603e+2 -1.0217e-2 1.7414e+4 5.1966e+1 2.9577e+2 # -Range: 0-200 ZnF2 - ZnF2 = + 1.0000 Zn++ + 2.0000 F- - log_k -0.4418 - -delta_H -59.8746 kJ/mol # Calculated enthalpy of reaction ZnF2 + ZnF2 = Zn+2 + 2 F- + log_k -0.4418 + -delta_H -59.8746 kJ/mol # Calculated enthalpy of reaction ZnF2 # Enthalpy of formation: -764.206 kJ/mol - -analytic -2.6085e+002 -8.4594e-002 9.0240e+003 1.0318e+002 1.4089e+002 + -analytic -2.6085e+2 -8.4594e-2 9.024e+3 1.0318e+2 1.4089e+2 # -Range: 0-300 ZnI2 - ZnI2 = + 1.0000 Zn++ + 2.0000 I- - log_k 7.3885 - -delta_H -59.2332 kJ/mol # Calculated enthalpy of reaction ZnI2 + ZnI2 = Zn+2 + 2 I- + log_k 7.3885 + -delta_H -59.2332 kJ/mol # Calculated enthalpy of reaction ZnI2 # Enthalpy of formation: -207.957 kJ/mol - -analytic -1.6472e+001 -2.5573e-002 2.0796e+003 9.9013e+000 3.5320e+001 + -analytic -1.6472e+1 -2.5573e-2 2.0796e+3 9.9013e+0 3.532e+1 # -Range: 0-200 ZnSO4 - ZnSO4 = + 1.0000 SO4-- + 1.0000 Zn++ - log_k 3.5452 - -delta_H -80.132 kJ/mol # Calculated enthalpy of reaction ZnSO4 + ZnSO4 = SO4-2 + Zn+2 + log_k 3.5452 + -delta_H -80.132 kJ/mol # Calculated enthalpy of reaction ZnSO4 # Enthalpy of formation: -982.855 kJ/mol - -analytic 6.9905e+000 -1.8046e-002 2.2566e+003 -2.2819e+000 3.8318e+001 + -analytic 6.9905e+0 -1.8046e-2 2.2566e+3 -2.2819e+0 3.8318e+1 # -Range: 0-200 ZnSO4:6H2O - ZnSO4:6H2O = + 1.0000 SO4-- + 1.0000 Zn++ + 6.0000 H2O - log_k -1.6846 - -delta_H -0.412008 kJ/mol # Calculated enthalpy of reaction ZnSO4:6H2O + ZnSO4:6H2O = SO4-2 + Zn+2 + 6 H2O + log_k -1.6846 + -delta_H -0.412008 kJ/mol # Calculated enthalpy of reaction ZnSO4:6H2O # Enthalpy of formation: -2777.61 kJ/mol - -analytic -1.4506e+002 -1.8736e-002 5.2179e+003 5.3121e+001 8.8657e+001 + -analytic -1.4506e+2 -1.8736e-2 5.2179e+3 5.3121e+1 8.8657e+1 # -Range: 0-200 ZnSO4:7H2O - ZnSO4:7H2O = + 1.0000 SO4-- + 1.0000 Zn++ + 7.0000 H2O - log_k -1.8683 - -delta_H 14.0417 kJ/mol # Calculated enthalpy of reaction ZnSO4:7H2O + ZnSO4:7H2O = SO4-2 + Zn+2 + 7 H2O + log_k -1.8683 + -delta_H 14.0417 kJ/mol # Calculated enthalpy of reaction ZnSO4:7H2O # Enthalpy of formation: -3077.9 kJ/mol - -analytic -1.6943e+002 -1.8833e-002 5.6484e+003 6.2326e+001 9.5975e+001 + -analytic -1.6943e+2 -1.8833e-2 5.6484e+3 6.2326e+1 9.5975e+1 # -Range: 0-200 ZnSO4:H2O - ZnSO4:H2O = + 1.0000 H2O + 1.0000 SO4-- + 1.0000 Zn++ - log_k -0.5383 - -delta_H -44.2824 kJ/mol # Calculated enthalpy of reaction ZnSO4:H2O + ZnSO4:H2O = H2O + SO4-2 + Zn+2 + log_k -0.5383 + -delta_H -44.2824 kJ/mol # Calculated enthalpy of reaction ZnSO4:H2O # Enthalpy of formation: -1304.54 kJ/mol - -analytic -1.7908e+001 -1.8228e-002 1.5811e+003 7.0677e+000 2.6856e+001 + -analytic -1.7908e+1 -1.8228e-2 1.5811e+3 7.0677e+0 2.6856e+1 # -Range: 0-200 ZnSeO3:H2O - ZnSeO3:H2O = + 1.0000 H2O + 1.0000 SeO3-- + 1.0000 Zn++ - log_k -6.7408 - -delta_H -17.9056 kJ/mol # Calculated enthalpy of reaction ZnSeO3:H2O + ZnSeO3:H2O = H2O + SeO3-2 + Zn+2 + log_k -6.7408 + -delta_H -17.9056 kJ/mol # Calculated enthalpy of reaction ZnSeO3:H2O # Enthalpy of formation: -930.511 kJ/mol - -analytic -1.8569e+001 -1.9929e-002 6.4377e+001 7.0892e+000 1.0996e+000 + -analytic -1.8569e+1 -1.9929e-2 6.4377e+1 7.0892e+0 1.0996e+0 # -Range: 0-200 Zoisite - Ca2Al3(SiO4)3OH +13.0000 H+ = + 2.0000 Ca++ + 3.0000 Al+++ + 3.0000 SiO2 + 7.0000 H2O - log_k 43.3017 - -delta_H -458.131 kJ/mol # Calculated enthalpy of reaction Zoisite + Ca2Al3(SiO4)3OH + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O + log_k 43.3017 + -delta_H -458.131 kJ/mol # Calculated enthalpy of reaction Zoisite # Enthalpy of formation: -1643.69 kcal/mol - -analytic 2.5321e+000 -3.5886e-002 1.9902e+004 -6.2443e+000 3.1055e+002 + -analytic 2.5321e+0 -3.5886e-2 1.9902e+4 -6.2443e+0 3.1055e+2 # -Range: 0-300 Zr - Zr +2.0000 H+ +1.0000 O2 = + 1.0000 Zr(OH)2++ - log_k 177.6471 - -delta_H -1078.71 kJ/mol # Calculated enthalpy of reaction Zr + Zr + 2 H+ + O2 = Zr(OH)2+2 + log_k 177.6471 + -delta_H -1078.71 kJ/mol # Calculated enthalpy of reaction Zr # Enthalpy of formation: 0 kJ/mol - -analytic -2.8360e+001 -1.5214e-002 5.8045e+004 7.8012e+000 -3.0657e+005 + -analytic -2.836e+1 -1.5214e-2 5.8045e+4 7.8012e+0 -3.0657e+5 # -Range: 0-300 ZrB2 - ZrB2 +3.0000 H+ +2.0000 H2O +0.5000 O2 = + 1.0000 B(OH)3 + 1.0000 BH4- + 1.0000 Zr++++ - log_k 103.4666 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrB2 + ZrB2 + 3 H+ + 2 H2O + 0.5 O2 = B(OH)3 + BH4- + Zr+4 + log_k 103.4666 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrB2 # Enthalpy of formation: -326.628 kJ/mol ZrC - ZrC +3.0000 H+ +2.0000 O2 = + 1.0000 H2O + 1.0000 HCO3- + 1.0000 Zr++++ - log_k 207.0906 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrC + ZrC + 3 H+ + 2 O2 = H2O + HCO3- + Zr+4 + log_k 207.0906 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrC # Enthalpy of formation: -203.008 kJ/mol ZrCl - ZrCl +3.0000 H+ +0.7500 O2 = + 1.0000 Cl- + 1.0000 Zr++++ + 1.5000 H2O - log_k 130.9450 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl + ZrCl + 3 H+ + 0.75 O2 = Cl- + Zr+4 + 1.5 H2O + log_k 130.945 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl # Enthalpy of formation: -303.211 kJ/mol ZrCl2 - ZrCl2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Zr++++ + 2.0000 Cl- - log_k 96.3205 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl2 + ZrCl2 + 2 H+ + 0.5 O2 = H2O + Zr+4 + 2 Cl- + log_k 96.3205 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl2 # Enthalpy of formation: -531.021 kJ/mol ZrCl3 - ZrCl3 +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Zr++++ + 3.0000 Cl- - log_k 62.4492 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl3 + ZrCl3 + H+ + 0.25 O2 = 0.5 H2O + Zr+4 + 3 Cl- + log_k 62.4492 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl3 # Enthalpy of formation: -754.997 kJ/mol ZrCl4 - ZrCl4 = + 1.0000 Zr++++ + 4.0000 Cl- - log_k 27.9824 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl4 + ZrCl4 = Zr+4 + 4 Cl- + log_k 27.9824 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl4 # Enthalpy of formation: -980.762 kJ/mol ZrF4(beta) - ZrF4 = + 1.0000 Zr++++ + 4.0000 F- - log_k -27.7564 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(beta) + ZrF4 = Zr+4 + 4 F- + log_k -27.7564 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(beta) # Enthalpy of formation: -1911.26 kJ/mol ZrH2 - ZrH2 +4.0000 H+ +1.5000 O2 = + 1.0000 Zr++++ + 3.0000 H2O - log_k 198.3224 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrH2 + ZrH2 + 4 H+ + 1.5 O2 = Zr+4 + 3 H2O + log_k 198.3224 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrH2 # Enthalpy of formation: -168.946 kJ/mol ZrN - ZrN +4.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 NH3 + 1.0000 Zr++++ - log_k 59.1271 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrN + ZrN + 4 H+ + 0.25 O2 = 0.5 H2O + NH3 + Zr+4 + log_k 59.1271 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrN # Enthalpy of formation: -365 kJ/mol O-phthalic_acid - H2O_phthalate = + 1.0000 O_phthalate-2 + 2.0000 H+ - log_k -9.7755 - -delta_H 0 # Not possible to calculate enthalpy of reaction O-phthalic_acid + H2O_phthalate = O_phthalate-2 + 2 H+ + log_k -9.7755 + -delta_H 0 # Not possible to calculate enthalpy of reaction O-phthalic_acid # Enthalpy of formation: -186.88 kJ/mol - -analytic 7.3450e+001 1.9477e-002 -3.6511e+003 -3.1035e+001 -6.2027e+001 + -analytic 7.345e+1 1.9477e-2 -3.6511e+3 -3.1035e+1 -6.2027e+1 # -Range: 0-200 Br2(l) - Br2 +1.0000 H2O = + 0.5000 O2 + 2.0000 Br- + 2.0000 H+ - log_k -6.5419 - -delta_H 36.7648 kJ/mol # Calculated enthalpy of reaction Br2(l) + Br2 + H2O = 0.5 O2 + 2 Br- + 2 H+ + log_k -6.5419 + -delta_H 36.7648 kJ/mol # Calculated enthalpy of reaction Br2(l) # Enthalpy of formation: 0 kJ/mol - -analytic -1.5875e+002 -5.8039e-002 1.5583e+003 6.6381e+001 2.4362e+001 + -analytic -1.5875e+2 -5.8039e-2 1.5583e+3 6.6381e+1 2.4362e+1 # -Range: 0-300 Hg(l) - Hg +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hg++ - log_k 14.1505 - -delta_H -109.608 kJ/mol # Calculated enthalpy of reaction Hg(l) + Hg + 2 H+ + 0.5 O2 = H2O + Hg+2 + log_k 14.1505 + -delta_H -109.608 kJ/mol # Calculated enthalpy of reaction Hg(l) # Enthalpy of formation: 0 kcal/mol - -analytic -6.6462e+001 -1.8504e-002 7.3141e+003 2.4888e+001 1.1415e+002 + -analytic -6.6462e+1 -1.8504e-2 7.3141e+3 2.4888e+1 1.1415e+2 # -Range: 0-300 Ag(g) - Ag +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Ag+ - log_k 51.0924 - -delta_H -319.035 kJ/mol # Calculated enthalpy of reaction Ag(g) + Ag + H+ + 0.25 O2 = 0.5 H2O + Ag+ + log_k 51.0924 + -delta_H -319.035 kJ/mol # Calculated enthalpy of reaction Ag(g) # Enthalpy of formation: 284.9 kJ/mol - -analytic -5.8006e+000 1.7178e-003 1.6809e+004 0.0000e+000 0.0000e+000 + -analytic -5.8006e+0 1.7178e-3 1.6809e+4 0e+0 0e+0 # -Range: 0-200 Al(g) - Al +3.0000 H+ +0.7500 O2 = + 1.0000 Al+++ + 1.5000 H2O - log_k 200.6258 - -delta_H -1288.06 kJ/mol # Calculated enthalpy of reaction Al(g) + Al + 3 H+ + 0.75 O2 = Al+3 + 1.5 H2O + log_k 200.6258 + -delta_H -1288.06 kJ/mol # Calculated enthalpy of reaction Al(g) # Enthalpy of formation: 330 kJ/mol - -analytic 9.6402e+000 -6.9301e-003 6.5270e+004 -1.0461e+001 1.1084e+003 + -analytic 9.6402e+0 -6.9301e-3 6.527e+4 -1.0461e+1 1.1084e+3 # -Range: 0-200 Am(g) - Am +3.0000 H+ +0.7500 O2 = + 1.0000 Am+++ + 1.5000 H2O - log_k 211.7865 - -delta_H -1320.16 kJ/mol # Calculated enthalpy of reaction Am(g) + Am + 3 H+ + 0.75 O2 = Am+3 + 1.5 H2O + log_k 211.7865 + -delta_H -1320.16 kJ/mol # Calculated enthalpy of reaction Am(g) # Enthalpy of formation: 283.8 kJ/mol - -analytic -1.4236e+001 -8.7560e-003 6.8166e+004 0.0000e+000 0.0000e+000 + -analytic -1.4236e+1 -8.756e-3 6.8166e+4 0e+0 0e+0 # -Range: 0-300 AmF3(g) - AmF3 = + 1.0000 Am+++ + 3.0000 F- - log_k 49.8631 - -delta_H -455.843 kJ/mol # Calculated enthalpy of reaction AmF3(g) + AmF3 = Am+3 + 3 F- + log_k 49.8631 + -delta_H -455.843 kJ/mol # Calculated enthalpy of reaction AmF3(g) # Enthalpy of formation: -1166.9 kJ/mol - -analytic -4.7209e+001 -3.6440e-002 2.2278e+004 1.3418e+001 3.7833e+002 + -analytic -4.7209e+1 -3.644e-2 2.2278e+4 1.3418e+1 3.7833e+2 # -Range: 0-200 Ar(g) - Ar = + 1.0000 Ar - log_k -2.8587 - -delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction Ar(g) + Ar = Ar + log_k -2.8587 + -delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction Ar(g) # Enthalpy of formation: 0 kcal/mol - -analytic -7.4387e+000 7.8991e-003 0.0000e+000 0.0000e+000 1.9830e+005 + -analytic -7.4387e+0 7.8991e-3 0e+0 0e+0 1.983e+5 # -Range: 0-300 B(g) - B +1.5000 H2O +0.7500 O2 = + 1.0000 B(OH)3 - log_k 200.8430 - -delta_H -1201.68 kJ/mol # Calculated enthalpy of reaction B(g) + B + 1.5 H2O + 0.75 O2 = B(OH)3 + log_k 200.843 + -delta_H -1201.68 kJ/mol # Calculated enthalpy of reaction B(g) # Enthalpy of formation: 565 kJ/mol - -analytic 1.0834e+002 1.0606e-002 5.8150e+004 -4.2720e+001 9.8743e+002 + -analytic 1.0834e+2 1.0606e-2 5.815e+4 -4.272e+1 9.8743e+2 # -Range: 0-200 BF3(g) - BF3 +3.0000 H2O = + 1.0000 B(OH)3 + 3.0000 F- + 3.0000 H+ - log_k -2.9664 - -delta_H -87.0627 kJ/mol # Calculated enthalpy of reaction BF3(g) + BF3 + 3 H2O = B(OH)3 + 3 F- + 3 H+ + log_k -2.9664 + -delta_H -87.0627 kJ/mol # Calculated enthalpy of reaction BF3(g) # Enthalpy of formation: -1136 kJ/mol - -analytic 5.2848e+001 -2.4617e-002 -1.8159e+002 -1.9350e+001 -3.1018e+000 + -analytic 5.2848e+1 -2.4617e-2 -1.8159e+2 -1.935e+1 -3.1018e+0 # -Range: 0-200 Be(g) - Be +2.0000 H+ +0.5000 O2 = + 1.0000 Be++ + 1.0000 H2O - log_k 361.9343 - -delta_H 0 # Not possible to calculate enthalpy of reaction Be(g) + Be + 2 H+ + 0.5 O2 = Be+2 + H2O + log_k 361.9343 + -delta_H 0 # Not possible to calculate enthalpy of reaction Be(g) # Enthalpy of formation: 0 kcal/mol Br2(g) - Br2 +1.0000 H2O = + 0.5000 O2 + 2.0000 Br- + 2.0000 H+ - log_k -5.9979 - -delta_H 5.85481 kJ/mol # Calculated enthalpy of reaction Br2(g) + Br2 + H2O = 0.5 O2 + 2 Br- + 2 H+ + log_k -5.9979 + -delta_H 5.85481 kJ/mol # Calculated enthalpy of reaction Br2(g) # Enthalpy of formation: 30.91 kJ/mol - -analytic -3.2403e+000 -1.7609e-002 -1.4941e+003 3.0300e+000 -2.5370e+001 + -analytic -3.2403e+0 -1.7609e-2 -1.4941e+3 3.03e+0 -2.537e+1 # -Range: 0-200 C(g) - C +1.0000 H2O +1.0000 O2 = + 1.0000 H+ + 1.0000 HCO3- - log_k 181.7723 - -delta_H -1108.64 kJ/mol # Calculated enthalpy of reaction C(g) + C + H2O + O2 = H+ + HCO3- + log_k 181.7723 + -delta_H -1108.64 kJ/mol # Calculated enthalpy of reaction C(g) # Enthalpy of formation: 716.68 kJ/mol - -analytic 1.0485e+002 1.7907e-003 5.2768e+004 -4.0661e+001 8.9605e+002 + -analytic 1.0485e+2 1.7907e-3 5.2768e+4 -4.0661e+1 8.9605e+2 # -Range: 0-200 Ethylene(g) - Ethylene = + 1.0000 Ethylene - log_k -2.3236 - -delta_H -16.4431 kJ/mol # Calculated enthalpy of reaction Ethylene(g) + Ethylene = Ethylene + log_k -2.3236 + -delta_H -16.4431 kJ/mol # Calculated enthalpy of reaction Ethylene(g) # Enthalpy of formation: 12.5 kcal/mol - -analytic -7.5368e+000 8.4676e-003 0.0000e+000 0.0000e+000 2.3971e+005 + -analytic -7.5368e+0 8.4676e-3 0e+0 0e+0 2.3971e+5 # -Range: 0-300 CH4(g) - CH4 = + 1.0000 CH4 - log_k -2.8502 - -delta_H -13.0959 kJ/mol # Calculated enthalpy of reaction CH4(g) + CH4 = CH4 + log_k -2.8502 + -delta_H -13.0959 kJ/mol # Calculated enthalpy of reaction CH4(g) # Enthalpy of formation: -17.88 kcal/mol - -analytic -2.4027e+001 4.7146e-003 3.7227e+002 6.4264e+000 2.3362e+005 + -analytic -2.4027e+1 4.7146e-3 3.7227e+2 6.4264e+0 2.3362e+5 # -Range: 0-300 CO(g) -# CO +1.0000 H2O +0.5000 O2 = + 1.0000 H+ + 1.0000 HCO3- +# CO +1.0000 H2O +0.5000 O2 = + 1.0000 H+ + 1.0000 HCO3- # log_k 38.6934 # -analytic -6.1217e+001 -3.1388e-002 1.5283e+004 2.3433e+001 2.3850e+002 # -Range: 0-300 CO = CO - log_k -3.0068 - -delta_H -10.4349 kJ/mol # Calculated enthalpy of reaction CO(g) + log_k -3.0068 + -delta_H -10.4349 kJ/mol # Calculated enthalpy of reaction CO(g) # Enthalpy of formation: -26.416 kcal/mol - -analytic -8.0849e+000 9.2114e-003 0.0000e+000 0.0000e+000 2.0813e+005 + -analytic -8.0849e+0 9.2114e-3 0e+0 0e+0 2.0813e+5 # -Range: 0-300 CO2(g) - CO2 +1.0000 H2O = + 1.0000 H+ + 1.0000 HCO3- - log_k -7.8136 - -delta_H -10.5855 kJ/mol # Calculated enthalpy of reaction CO2(g) + CO2 + H2O = H+ + HCO3- + log_k -7.8136 + -delta_H -10.5855 kJ/mol # Calculated enthalpy of reaction CO2(g) # Enthalpy of formation: -94.051 kcal/mol - -analytic -8.5938e+001 -3.0431e-002 2.0702e+003 3.2427e+001 3.2328e+001 + -analytic -8.5938e+1 -3.0431e-2 2.0702e+3 3.2427e+1 3.2328e+1 # -Range: 0-300 Ca(g) - Ca +2.0000 H+ +0.5000 O2 = + 1.0000 Ca++ + 1.0000 H2O - log_k 165.0778 - -delta_H -1000.65 kJ/mol # Calculated enthalpy of reaction Ca(g) + Ca + 2 H+ + 0.5 O2 = Ca+2 + H2O + log_k 165.0778 + -delta_H -1000.65 kJ/mol # Calculated enthalpy of reaction Ca(g) # Enthalpy of formation: 177.8 kJ/mol - -analytic -7.3029e+000 -4.8208e-003 5.1822e+004 0.0000e+000 0.0000e+000 + -analytic -7.3029e+0 -4.8208e-3 5.1822e+4 0e+0 0e+0 # -Range: 0-200 Cd(g) - Cd +2.0000 H+ +0.5000 O2 = + 1.0000 Cd++ + 1.0000 H2O - log_k 70.1363 - -delta_H -467.469 kJ/mol # Calculated enthalpy of reaction Cd(g) + Cd + 2 H+ + 0.5 O2 = Cd+2 + H2O + log_k 70.1363 + -delta_H -467.469 kJ/mol # Calculated enthalpy of reaction Cd(g) # Enthalpy of formation: 111.8 kJ/mol - -analytic -9.8665e+000 -3.0921e-003 2.4126e+004 0.0000e+000 0.0000e+000 + -analytic -9.8665e+0 -3.0921e-3 2.4126e+4 0e+0 0e+0 # -Range: 0-200 Cl2(g) - Cl2 +1.0000 H2O = + 0.5000 O2 + 2.0000 Cl- + 2.0000 H+ - log_k 3.0004 - -delta_H -54.3878 kJ/mol # Calculated enthalpy of reaction Cl2(g) + Cl2 + H2O = 0.5 O2 + 2 Cl- + 2 H+ + log_k 3.0004 + -delta_H -54.3878 kJ/mol # Calculated enthalpy of reaction Cl2(g) # Enthalpy of formation: 0 kJ/mol - -analytic -1.9456e+001 -2.1491e-002 2.0652e+003 8.8629e+000 3.5076e+001 + -analytic -1.9456e+1 -2.1491e-2 2.0652e+3 8.8629e+0 3.5076e+1 # -Range: 0-200 Cs(g) - Cs +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Cs+ - log_k 81.2805 - -delta_H -474.413 kJ/mol # Calculated enthalpy of reaction Cs(g) + Cs + H+ + 0.25 O2 = 0.5 H2O + Cs+ + log_k 81.2805 + -delta_H -474.413 kJ/mol # Calculated enthalpy of reaction Cs(g) # Enthalpy of formation: 76.5 kJ/mol - -analytic 4.1676e+001 9.1952e-003 2.3401e+004 -1.6824e+001 3.9736e+002 + -analytic 4.1676e+1 9.1952e-3 2.3401e+4 -1.6824e+1 3.9736e+2 # -Range: 0-200 Cu(g) - Cu +2.0000 H+ +0.5000 O2 = + 1.0000 Cu++ + 1.0000 H2O - log_k 83.6618 - -delta_H -551.483 kJ/mol # Calculated enthalpy of reaction Cu(g) + Cu + 2 H+ + 0.5 O2 = Cu+2 + H2O + log_k 83.6618 + -delta_H -551.483 kJ/mol # Calculated enthalpy of reaction Cu(g) # Enthalpy of formation: 337.4 kJ/mol - -analytic -1.1249e+001 -2.7585e-003 2.8541e+004 0.0000e+000 0.0000e+000 + -analytic -1.1249e+1 -2.7585e-3 2.8541e+4 0e+0 0e+0 # -Range: 0-200 F2(g) - F2 +1.0000 H2O = + 0.5000 O2 + 2.0000 F- + 2.0000 H+ - log_k 55.7197 - -delta_H -390.924 kJ/mol # Calculated enthalpy of reaction F2(g) + F2 + H2O = 0.5 O2 + 2 F- + 2 H+ + log_k 55.7197 + -delta_H -390.924 kJ/mol # Calculated enthalpy of reaction F2(g) # Enthalpy of formation: 0 kJ/mol - -analytic -3.2664e+001 -2.1035e-002 1.9974e+004 1.1174e+001 3.3920e+002 + -analytic -3.2664e+1 -2.1035e-2 1.9974e+4 1.1174e+1 3.392e+2 # -Range: 0-200 H2(g) -# H2 +0.5000 O2 = + 1.0000 H2O +# H2 +0.5000 O2 = + 1.0000 H2O # log_k 43.0016 # -analytic -1.1609e+001 -3.7580e-003 1.5068e+004 2.4198e+000 -7.0997e+004 # -Range: 0-300 H2 = H2 - log_k -3.1050 - -delta_H -4.184 kJ/mol # Calculated enthalpy of reaction H2(g) + log_k -3.105 + -delta_H -4.184 kJ/mol # Calculated enthalpy of reaction H2(g) # Enthalpy of formation: 0 kcal/mol - -analytic -9.3114e+000 4.6473e-003 -4.9335e+001 1.4341e+000 1.2815e+005 + -analytic -9.3114e+0 4.6473e-3 -4.9335e+1 1.4341e+0 1.2815e+5 # -Range: 0-300 H2O(g) - H2O = + 1.0000 H2O - log_k 1.5854 - -delta_H -43.4383 kJ/mol # Calculated enthalpy of reaction H2O(g) + H2O = H2O + log_k 1.5854 + -delta_H -43.4383 kJ/mol # Calculated enthalpy of reaction H2O(g) # Enthalpy of formation: -57.935 kcal/mol - -analytic -1.4782e+001 1.0752e-003 2.7519e+003 2.7548e+000 4.2945e+001 + -analytic -1.4782e+1 1.0752e-3 2.7519e+3 2.7548e+0 4.2945e+1 # -Range: 0-300 H2S(g) - H2S = + 1.0000 H+ + 1.0000 HS- - log_k -7.9759 - -delta_H 4.5229 kJ/mol # Calculated enthalpy of reaction H2S(g) + H2S = H+ + HS- + log_k -7.9759 + -delta_H 4.5229 kJ/mol # Calculated enthalpy of reaction H2S(g) # Enthalpy of formation: -4.931 kcal/mol - -analytic -9.7354e+001 -3.1576e-002 1.8285e+003 3.7440e+001 2.8560e+001 + -analytic -9.7354e+1 -3.1576e-2 1.8285e+3 3.744e+1 2.856e+1 # -Range: 0-300 HBr(g) - HBr = + 1.0000 Br- + 1.0000 H+ - log_k 8.8815 - -delta_H -85.2134 kJ/mol # Calculated enthalpy of reaction HBr(g) + HBr = Br- + H+ + log_k 8.8815 + -delta_H -85.2134 kJ/mol # Calculated enthalpy of reaction HBr(g) # Enthalpy of formation: -36.29 kJ/mol - -analytic 8.1303e+000 -6.6641e-003 3.3951e+003 -3.4973e+000 5.7651e+001 + -analytic 8.1303e+0 -6.6641e-3 3.3951e+3 -3.4973e+0 5.7651e+1 # -Range: 0-200 HCl(g) - HCl = + 1.0000 Cl- + 1.0000 H+ - log_k 6.3055 - -delta_H -74.7697 kJ/mol # Calculated enthalpy of reaction HCl(g) + HCl = Cl- + H+ + log_k 6.3055 + -delta_H -74.7697 kJ/mol # Calculated enthalpy of reaction HCl(g) # Enthalpy of formation: -92.31 kJ/mol - -analytic -2.8144e-001 -8.6776e-003 3.0668e+003 -4.5105e-001 5.2078e+001 + -analytic -2.8144e-1 -8.6776e-3 3.0668e+3 -4.5105e-1 5.2078e+1 # -Range: 0-200 HF(g) - HF = + 1.0000 F- + 1.0000 H+ - log_k 1.1126 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g) + HF = F- + H+ + log_k 1.1126 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g) # Enthalpy of formation: 619.234 kJ/mol - -analytic -8.5783e+000 -8.8440e-003 2.6279e+003 1.4180e+000 4.4628e+001 + -analytic -8.5783e+0 -8.844e-3 2.6279e+3 1.418e+0 4.4628e+1 # -Range: 0-200 HI(g) - HI = + 1.0000 H+ + 1.0000 I- - log_k 9.3944 - -delta_H -83.4024 kJ/mol # Calculated enthalpy of reaction HI(g) + HI = H+ + I- + log_k 9.3944 + -delta_H -83.4024 kJ/mol # Calculated enthalpy of reaction HI(g) # Enthalpy of formation: 26.5 kJ/mol - -analytic 5.8250e-003 -8.7146e-003 3.5728e+003 0.0000e+000 0.0000e+000 + -analytic 5.825e-3 -8.7146e-3 3.5728e+3 0e+0 0e+0 # -Range: 0-200 He(g) - He = + 1.0000 He - log_k -3.4143 - -delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction He(g) + He = He + log_k -3.4143 + -delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction He(g) # Enthalpy of formation: 0 kcal/mol - -analytic -1.3402e+001 4.6358e-003 1.8295e+002 2.8070e+000 9.3373e+004 + -analytic -1.3402e+1 4.6358e-3 1.8295e+2 2.807e+0 9.3373e+4 # -Range: 0-300 Hf(g) - Hf +4.0000 H+ +1.0000 O2 = + 1.0000 Hf++++ + 2.0000 H2O - log_k 290.9782 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g) + Hf + 4 H+ + O2 = Hf+4 + 2 H2O + log_k 290.9782 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g) # Enthalpy of formation: 0 kJ/mol Hg(g) - Hg +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Hg++ - log_k 19.7290 - -delta_H -170.988 kJ/mol # Calculated enthalpy of reaction Hg(g) + Hg + 2 H+ + 0.5 O2 = H2O + Hg+2 + log_k 19.729 + -delta_H -170.988 kJ/mol # Calculated enthalpy of reaction Hg(g) # Enthalpy of formation: 61.38 kJ/mol - -analytic -1.6232e+001 -3.2863e-003 8.9831e+003 2.7505e+000 1.5255e+002 + -analytic -1.6232e+1 -3.2863e-3 8.9831e+3 2.7505e+0 1.5255e+2 # -Range: 0-200 I2(g) - I2 +1.0000 H2O = + 0.5000 O2 + 2.0000 H+ + 2.0000 I- - log_k -21.4231 - -delta_H 103.547 kJ/mol # Calculated enthalpy of reaction I2(g) + I2 + H2O = 0.5 O2 + 2 H+ + 2 I- + log_k -21.4231 + -delta_H 103.547 kJ/mol # Calculated enthalpy of reaction I2(g) # Enthalpy of formation: 62.42 kJ/mol - -analytic -2.0271e+001 -2.1890e-002 -6.0267e+003 1.0339e+001 -1.0233e+002 + -analytic -2.0271e+1 -2.189e-2 -6.0267e+3 1.0339e+1 -1.0233e+2 # -Range: 0-200 K(g) - K +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 K+ - log_k 81.5815 - -delta_H -481.055 kJ/mol # Calculated enthalpy of reaction K(g) + K + H+ + 0.25 O2 = 0.5 H2O + K+ + log_k 81.5815 + -delta_H -481.055 kJ/mol # Calculated enthalpy of reaction K(g) # Enthalpy of formation: 89 kJ/mol - -analytic 1.0278e+001 3.0700e-003 2.4729e+004 -5.0763e+000 4.1994e+002 + -analytic 1.0278e+1 3.07e-3 2.4729e+4 -5.0763e+0 4.1994e+2 # -Range: 0-200 Kr(g) - Kr = + 1.0000 Kr - log_k -2.6051 - -delta_H -15.2716 kJ/mol # Calculated enthalpy of reaction Kr(g) + Kr = Kr + log_k -2.6051 + -delta_H -15.2716 kJ/mol # Calculated enthalpy of reaction Kr(g) # Enthalpy of formation: 0 kcal/mol - -analytic -2.1251e+001 4.8308e-003 4.2971e+002 5.3591e+000 2.2304e+005 + -analytic -2.1251e+1 4.8308e-3 4.2971e+2 5.3591e+0 2.2304e+5 # -Range: 0-300 Li(g) - Li +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Li+ - log_k 94.9423 - -delta_H -577.639 kJ/mol # Calculated enthalpy of reaction Li(g) + Li + H+ + 0.25 O2 = 0.5 H2O + Li+ + log_k 94.9423 + -delta_H -577.639 kJ/mol # Calculated enthalpy of reaction Li(g) # Enthalpy of formation: 159.3 kJ/mol - -analytic -2.5692e+001 -1.4385e-003 3.0936e+004 6.9899e+000 5.2535e+002 + -analytic -2.5692e+1 -1.4385e-3 3.0936e+4 6.9899e+0 5.2535e+2 # -Range: 0-200 Mg(g) - Mg +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Mg++ - log_k 142.2494 - -delta_H -892.831 kJ/mol # Calculated enthalpy of reaction Mg(g) + Mg + 2 H+ + 0.5 O2 = H2O + Mg+2 + log_k 142.2494 + -delta_H -892.831 kJ/mol # Calculated enthalpy of reaction Mg(g) # Enthalpy of formation: 147.1 kJ/mol - -analytic -1.3470e+000 -7.7402e-004 4.5992e+004 -4.2207e+000 7.8101e+002 + -analytic -1.347e+0 -7.7402e-4 4.5992e+4 -4.2207e+0 7.8101e+2 # -Range: 0-200 N2(g) -# N2 +3.0000 H2O = + 1.5000 O2 + 2.0000 NH3 +# N2 +3.0000 H2O = + 1.5000 O2 + 2.0000 NH3 # log_k -119.6473 # -analytic 2.4168e+001 1.6489e-002 -3.6869e+004 -1.1181e+001 2.3178e+005 # -Range: 0-300 N2 = N2 - log_k -3.1864 - -delta_H -10.4391 kJ/mol # Calculated enthalpy of reaction N2(g) + log_k -3.1864 + -delta_H -10.4391 kJ/mol # Calculated enthalpy of reaction N2(g) # Enthalpy of formation: 0 kcal/mol - -analytic -7.6452e+000 7.9606e-003 0.0000e+000 0.0000e+000 1.8604e+005 + -analytic -7.6452e+0 7.9606e-3 0e+0 0e+0 1.8604e+5 # -Range: 0-300 NH3(g) - NH3 = + 1.0000 NH3 - log_k 1.7966 - -delta_H -35.2251 kJ/mol # Calculated enthalpy of reaction NH3(g) + NH3 = NH3 + log_k 1.7966 + -delta_H -35.2251 kJ/mol # Calculated enthalpy of reaction NH3(g) # Enthalpy of formation: -11.021 kcal/mol - -analytic -1.8758e+001 3.3670e-004 2.5113e+003 4.8619e+000 3.9192e+001 + -analytic -1.8758e+1 3.367e-4 2.5113e+3 4.8619e+0 3.9192e+1 # -Range: 0-300 NO(g) - NO +0.5000 H2O +0.2500 O2 = + 1.0000 H+ + 1.0000 NO2- - log_k 0.7554 - -delta_H -48.8884 kJ/mol # Calculated enthalpy of reaction NO(g) + NO + 0.5 H2O + 0.25 O2 = H+ + NO2- + log_k 0.7554 + -delta_H -48.8884 kJ/mol # Calculated enthalpy of reaction NO(g) # Enthalpy of formation: 90.241 kJ/mol - -analytic 8.2147e+000 -1.2708e-001 -6.0593e+003 2.0504e+001 -9.4551e+001 + -analytic 8.2147e+0 -1.2708e-1 -6.0593e+3 2.0504e+1 -9.4551e+1 # -Range: 0-300 NO2(g) - NO2 +0.5000 H2O +0.2500 O2 = + 1.0000 H+ + 1.0000 NO3- - log_k 8.3673 - -delta_H -94.0124 kJ/mol # Calculated enthalpy of reaction NO2(g) + NO2 + 0.5 H2O + 0.25 O2 = H+ + NO3- + log_k 8.3673 + -delta_H -94.0124 kJ/mol # Calculated enthalpy of reaction NO2(g) # Enthalpy of formation: 33.154 kJ/mol - -analytic 9.4389e+001 -2.7511e-001 -1.6783e+004 2.1127e+001 -2.6191e+002 + -analytic 9.4389e+1 -2.7511e-1 -1.6783e+4 2.1127e+1 -2.6191e+2 # -Range: 0-300 Na(g) - Na +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Na+ - log_k 80.8640 - -delta_H -487.685 kJ/mol # Calculated enthalpy of reaction Na(g) + Na + H+ + 0.25 O2 = 0.5 H2O + Na+ + log_k 80.864 + -delta_H -487.685 kJ/mol # Calculated enthalpy of reaction Na(g) # Enthalpy of formation: 107.5 kJ/mol - -analytic -6.0156e+000 2.4712e-003 2.5682e+004 0.0000e+000 0.0000e+000 + -analytic -6.0156e+0 2.4712e-3 2.5682e+4 0e+0 0e+0 # -Range: 0-200 Ne(g) - Ne = + 1.0000 Ne - log_k -3.3462 - -delta_H -3.64008 kJ/mol # Calculated enthalpy of reaction Ne(g) + Ne = Ne + log_k -3.3462 + -delta_H -3.64008 kJ/mol # Calculated enthalpy of reaction Ne(g) # Enthalpy of formation: 0 kcal/mol - -analytic -6.5169e+000 6.3991e-003 0.0000e+000 0.0000e+000 1.1271e+005 + -analytic -6.5169e+0 6.3991e-3 0e+0 0e+0 1.1271e+5 # -Range: 0-300 O2(g) - O2 = + 1.0000 O2 - log_k -2.8983 - -delta_H -12.1336 kJ/mol # Calculated enthalpy of reaction O2(g) + O2 = O2 + log_k -2.8983 + -delta_H -12.1336 kJ/mol # Calculated enthalpy of reaction O2(g) # Enthalpy of formation: 0 kcal/mol - -analytic -7.5001e+000 7.8981e-003 0.0000e+000 0.0000e+000 2.0027e+005 + -analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5 # -Range: 0-300 Pb(g) - Pb +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Pb++ - log_k 75.6090 - -delta_H -474.051 kJ/mol # Calculated enthalpy of reaction Pb(g) + Pb + 2 H+ + 0.5 O2 = H2O + Pb+2 + log_k 75.609 + -delta_H -474.051 kJ/mol # Calculated enthalpy of reaction Pb(g) # Enthalpy of formation: 195.2 kJ/mol - -analytic 2.5752e+001 2.1307e-003 2.3397e+004 -1.1825e+001 3.9730e+002 + -analytic 2.5752e+1 2.1307e-3 2.3397e+4 -1.1825e+1 3.973e+2 # -Range: 0-200 Rb(g) - Rb +1.0000 H+ +0.2500 O2 = + 0.5000 H2O + 1.0000 Rb+ - log_k 80.4976 - -delta_H -471.909 kJ/mol # Calculated enthalpy of reaction Rb(g) + Rb + H+ + 0.25 O2 = 0.5 H2O + Rb+ + log_k 80.4976 + -delta_H -471.909 kJ/mol # Calculated enthalpy of reaction Rb(g) # Enthalpy of formation: 80.9 kJ/mol - -analytic 2.6839e+001 5.9775e-003 2.3720e+004 -1.1189e+001 4.0279e+002 + -analytic 2.6839e+1 5.9775e-3 2.372e+4 -1.1189e+1 4.0279e+2 # -Range: 0-200 Rn(g) - Rn = + 1.0000 Rn - log_k -2.0451 - -delta_H -20.92 kJ/mol # Calculated enthalpy of reaction Rn(g) + Rn = Rn + log_k -2.0451 + -delta_H -20.92 kJ/mol # Calculated enthalpy of reaction Rn(g) # Enthalpy of formation: 0 kcal/mol - -analytic -3.0258e+001 4.9893e-003 1.4118e+002 8.8798e+000 3.8095e+005 + -analytic -3.0258e+1 4.9893e-3 1.4118e+2 8.8798e+0 3.8095e+5 # -Range: 0-300 RuCl3(g) - RuCl3 = + 1.0000 Ru+++ + 3.0000 Cl- - log_k 41.5503 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3(g) + RuCl3 = Ru+3 + 3 Cl- + log_k 41.5503 + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3(g) # Enthalpy of formation: 16.84 kJ/mol RuO3(g) - RuO3 +1.0000 H2O = + 1.0000 RuO4-- + 2.0000 H+ - log_k 2.3859 - -delta_H -100.369 kJ/mol # Calculated enthalpy of reaction RuO3(g) + RuO3 + H2O = RuO4-2 + 2 H+ + log_k 2.3859 + -delta_H -100.369 kJ/mol # Calculated enthalpy of reaction RuO3(g) # Enthalpy of formation: -70.868 kJ/mol - -analytic 1.1106e+002 1.7191e-002 6.8526e+002 -4.6922e+001 1.1598e+001 + -analytic 1.1106e+2 1.7191e-2 6.8526e+2 -4.6922e+1 1.1598e+1 # -Range: 0-200 S2(g) - S2 +2.0000 H2O = + 0.5000 SO4-- + 1.5000 HS- + 2.5000 H+ - log_k -7.1449 - -delta_H -35.656 kJ/mol # Calculated enthalpy of reaction S2(g) + S2 + 2 H2O = 0.5 SO4-2 + 1.5 HS- + 2.5 H+ + log_k -7.1449 + -delta_H -35.656 kJ/mol # Calculated enthalpy of reaction S2(g) # Enthalpy of formation: 30.681 kcal/mol - -analytic -1.8815e+002 -7.7069e-002 4.8816e+003 7.5802e+001 7.6228e+001 + -analytic -1.8815e+2 -7.7069e-2 4.8816e+3 7.5802e+1 7.6228e+1 # -Range: 0-300 SO2(g) SO2 = SO2 - log_k 0.1700 - -delta_H 0 # Not possible to calculate enthalpy of reaction SO2(g) + log_k 0.17 + -delta_H 0 # Not possible to calculate enthalpy of reaction SO2(g) # Enthalpy of formation: 0 kcal/mol - -analytic -2.0205e+001 2.8861e-003 1.4862e+003 5.2958e+000 1.2721e+005 + -analytic -2.0205e+1 2.8861e-3 1.4862e+3 5.2958e+0 1.2721e+5 # -Range: 0-300 Si(g) - Si +1.0000 O2 = + 1.0000 SiO2 - log_k 219.9509 - -delta_H -1315.57 kJ/mol # Calculated enthalpy of reaction Si(g) + Si + O2 = SiO2 + log_k 219.9509 + -delta_H -1315.57 kJ/mol # Calculated enthalpy of reaction Si(g) # Enthalpy of formation: 450 kJ/mol - -analytic 4.1998e+002 8.0113e-002 5.4468e+004 -1.6433e+002 9.2480e+002 + -analytic 4.1998e+2 8.0113e-2 5.4468e+4 -1.6433e+2 9.248e+2 # -Range: 0-200 SiF4(g) - SiF4 +2.0000 H2O = + 1.0000 SiO2 + 4.0000 F- + 4.0000 H+ - log_k -15.1931 - -delta_H -32.4123 kJ/mol # Calculated enthalpy of reaction SiF4(g) + SiF4 + 2 H2O = SiO2 + 4 F- + 4 H+ + log_k -15.1931 + -delta_H -32.4123 kJ/mol # Calculated enthalpy of reaction SiF4(g) # Enthalpy of formation: -1615 kJ/mol - -analytic 3.4941e+002 3.3668e-002 -1.2780e+004 -1.3410e+002 -2.1714e+002 + -analytic 3.4941e+2 3.3668e-2 -1.278e+4 -1.341e+2 -2.1714e+2 # -Range: 0-200 Sn(g) - Sn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Sn++ - log_k 94.5019 - -delta_H -589.758 kJ/mol # Calculated enthalpy of reaction Sn(g) + Sn + 2 H+ + 0.5 O2 = H2O + Sn+2 + log_k 94.5019 + -delta_H -589.758 kJ/mol # Calculated enthalpy of reaction Sn(g) # Enthalpy of formation: 301.2 kJ/mol - -analytic 1.4875e+001 -5.6877e-005 2.9728e+004 -8.1131e+000 5.0482e+002 + -analytic 1.4875e+1 -5.6877e-5 2.9728e+4 -8.1131e+0 5.0482e+2 # -Range: 0-200 Tc2O7(g) - Tc2O7 +1.0000 H2O = + 2.0000 H+ + 2.0000 TcO4- - log_k 21.3593 - -delta_H -158.131 kJ/mol # Calculated enthalpy of reaction Tc2O7(g) + Tc2O7 + H2O = 2 H+ + 2 TcO4- + log_k 21.3593 + -delta_H -158.131 kJ/mol # Calculated enthalpy of reaction Tc2O7(g) # Enthalpy of formation: -988.569 kJ/mol - -analytic 7.4140e+001 1.5668e-002 5.6360e+003 -3.0860e+001 9.5682e+001 + -analytic 7.414e+1 1.5668e-2 5.636e+3 -3.086e+1 9.5682e+1 # -Range: 0-200 Th(g) - Th +4.0000 H+ +1.0000 O2 = + 1.0000 Th++++ + 2.0000 H2O - log_k 307.8413 - -delta_H -1930.56 kJ/mol # Calculated enthalpy of reaction Th(g) + Th + 4 H+ + O2 = Th+4 + 2 H2O + log_k 307.8413 + -delta_H -1930.56 kJ/mol # Calculated enthalpy of reaction Th(g) # Enthalpy of formation: 602 kJ/mol - -analytic 1.8496e+001 2.7318e-003 9.8807e+004 -1.7332e+001 1.6779e+003 + -analytic 1.8496e+1 2.7318e-3 9.8807e+4 -1.7332e+1 1.6779e+3 # -Range: 0-200 Ti(g) - Ti +2.0000 H2O +1.0000 O2 = + 1.0000 Ti(OH)4 - log_k 224.3510 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ti(g) + Ti + 2 H2O + O2 = Ti(OH)4 + log_k 224.351 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti(g) # Enthalpy of formation: 473 kJ/mol TiBr4(g) - TiBr4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 Br- + 4.0000 H+ - log_k 36.6695 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4(g) + TiBr4 + 4 H2O = Ti(OH)4 + 4 Br- + 4 H+ + log_k 36.6695 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4(g) # Enthalpy of formation: -549.339 kJ/mol TiCl4(g) - TiCl4 +4.0000 H2O = + 1.0000 Ti(OH)4 + 4.0000 Cl- + 4.0000 H+ - log_k 28.0518 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl4(g) + TiCl4 + 4 H2O = Ti(OH)4 + 4 Cl- + 4 H+ + log_k 28.0518 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl4(g) # Enthalpy of formation: -763.2 kJ/mol TiO(g) - TiO +2.0000 H2O +0.5000 O2 = + 1.0000 Ti(OH)4 - log_k 145.5711 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiO(g) + TiO + 2 H2O + 0.5 O2 = Ti(OH)4 + log_k 145.5711 + -delta_H 0 # Not possible to calculate enthalpy of reaction TiO(g) # Enthalpy of formation: 17.144 kJ/mol U(g) - U +2.0000 H+ +1.5000 O2 = + 1.0000 H2O + 1.0000 UO2++ - log_k 298.3441 - -delta_H -1819.64 kJ/mol # Calculated enthalpy of reaction U(g) + U + 2 H+ + 1.5 O2 = H2O + UO2+2 + log_k 298.3441 + -delta_H -1819.64 kJ/mol # Calculated enthalpy of reaction U(g) # Enthalpy of formation: 533 kJ/mol - -analytic 3.7536e+001 -6.3804e-003 9.2048e+004 -1.8614e+001 1.4363e+003 + -analytic 3.7536e+1 -6.3804e-3 9.2048e+4 -1.8614e+1 1.4363e+3 # -Range: 0-300 U2Cl10(g) - U2Cl10 +4.0000 H2O = + 2.0000 UO2+ + 8.0000 H+ + 10.0000 Cl- - log_k 82.7621 - -delta_H -609.798 kJ/mol # Calculated enthalpy of reaction U2Cl10(g) + U2Cl10 + 4 H2O = 2 UO2+ + 8 H+ + 10 Cl- + log_k 82.7621 + -delta_H -609.798 kJ/mol # Calculated enthalpy of reaction U2Cl10(g) # Enthalpy of formation: -1967.9 kJ/mol - -analytic -7.5513e+002 -3.0070e-001 4.5824e+004 3.1267e+002 7.1526e+002 + -analytic -7.5513e+2 -3.007e-1 4.5824e+4 3.1267e+2 7.1526e+2 # -Range: 0-300 U2Cl8(g) - U2Cl8 = + 2.0000 U++++ + 8.0000 Cl- - log_k 82.4059 - -delta_H -769.437 kJ/mol # Calculated enthalpy of reaction U2Cl8(g) + U2Cl8 = 2 U+4 + 8 Cl- + log_k 82.4059 + -delta_H -769.437 kJ/mol # Calculated enthalpy of reaction U2Cl8(g) # Enthalpy of formation: -1749.6 kJ/mol - -analytic -7.4441e+002 -2.6943e-001 5.4358e+004 2.9287e+002 8.4843e+002 + -analytic -7.4441e+2 -2.6943e-1 5.4358e+4 2.9287e+2 8.4843e+2 # -Range: 0-300 U2F10(g) - U2F10 +4.0000 H2O = + 2.0000 UO2+ + 8.0000 H+ + 10.0000 F- - log_k -12.2888 - -delta_H -239.377 kJ/mol # Calculated enthalpy of reaction U2F10(g) + U2F10 + 4 H2O = 2 UO2+ + 8 H+ + 10 F- + log_k -12.2888 + -delta_H -239.377 kJ/mol # Calculated enthalpy of reaction U2F10(g) # Enthalpy of formation: -4021 kJ/mol - -analytic -9.1542e+002 -3.2040e-001 3.1047e+004 3.6143e+002 4.8473e+002 + -analytic -9.1542e+2 -3.204e-1 3.1047e+4 3.6143e+2 4.8473e+2 # -Range: 0-300 UBr(g) - UBr +1.0000 O2 = + 1.0000 Br- + 1.0000 UO2+ - log_k 224.8412 - -delta_H -1381.5 kJ/mol # Calculated enthalpy of reaction UBr(g) + UBr + O2 = Br- + UO2+ + log_k 224.8412 + -delta_H -1381.5 kJ/mol # Calculated enthalpy of reaction UBr(g) # Enthalpy of formation: 247 kJ/mol - -analytic -3.1193e+002 -6.3059e-002 8.7633e+004 1.1032e+002 -1.0104e+006 + -analytic -3.1193e+2 -6.3059e-2 8.7633e+4 1.1032e+2 -1.0104e+6 # -Range: 0-300 UBr2(g) - UBr2 +1.0000 O2 = + 1.0000 UO2++ + 2.0000 Br- - log_k 192.6278 - -delta_H -1218.87 kJ/mol # Calculated enthalpy of reaction UBr2(g) + UBr2 + O2 = UO2+2 + 2 Br- + log_k 192.6278 + -delta_H -1218.87 kJ/mol # Calculated enthalpy of reaction UBr2(g) # Enthalpy of formation: -31 kJ/mol - -analytic -1.2277e+002 -6.4613e-002 6.4196e+004 4.8209e+001 1.0018e+003 + -analytic -1.2277e+2 -6.4613e-2 6.4196e+4 4.8209e+1 1.0018e+3 # -Range: 0-300 UBr3(g) - UBr3 = + 1.0000 U+++ + 3.0000 Br- - log_k 67.8918 - -delta_H -489.61 kJ/mol # Calculated enthalpy of reaction UBr3(g) + UBr3 = U+3 + 3 Br- + log_k 67.8918 + -delta_H -489.61 kJ/mol # Calculated enthalpy of reaction UBr3(g) # Enthalpy of formation: -364 kJ/mol - -analytic -2.5784e+002 -9.7583e-002 3.0225e+004 1.0240e+002 4.7171e+002 + -analytic -2.5784e+2 -9.7583e-2 3.0225e+4 1.024e+2 4.7171e+2 # -Range: 0-300 UBr4(g) - UBr4 = + 1.0000 U++++ + 4.0000 Br- - log_k 54.2926 - -delta_H -467.113 kJ/mol # Calculated enthalpy of reaction UBr4(g) + UBr4 = U+4 + 4 Br- + log_k 54.2926 + -delta_H -467.113 kJ/mol # Calculated enthalpy of reaction UBr4(g) # Enthalpy of formation: -610.1 kJ/mol - -analytic -3.5205e+002 -1.2867e-001 3.0898e+004 1.3781e+002 4.8223e+002 + -analytic -3.5205e+2 -1.2867e-1 3.0898e+4 1.3781e+2 4.8223e+2 # -Range: 0-300 UBr5(g) - UBr5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Br- - log_k 61.4272 - -delta_H -423.222 kJ/mol # Calculated enthalpy of reaction UBr5(g) + UBr5 + 2 H2O = UO2+ + 4 H+ + 5 Br- + log_k 61.4272 + -delta_H -423.222 kJ/mol # Calculated enthalpy of reaction UBr5(g) # Enthalpy of formation: -637.745 kJ/mol - -analytic -3.4693e+002 -1.4298e-001 2.8151e+004 1.4406e+002 4.3938e+002 + -analytic -3.4693e+2 -1.4298e-1 2.8151e+4 1.4406e+2 4.3938e+2 # -Range: 0-300 UCl(g) - UCl +1.0000 O2 = + 1.0000 Cl- + 1.0000 UO2+ - log_k 221.7887 - -delta_H -1368.27 kJ/mol # Calculated enthalpy of reaction UCl(g) + UCl + O2 = Cl- + UO2+ + log_k 221.7887 + -delta_H -1368.27 kJ/mol # Calculated enthalpy of reaction UCl(g) # Enthalpy of formation: 188.2 kJ/mol - -analytic -4.1941e+001 -2.7879e-002 7.0800e+004 1.3954e+001 1.1048e+003 + -analytic -4.1941e+1 -2.7879e-2 7.08e+4 1.3954e+1 1.1048e+3 # -Range: 0-300 UCl2(g) - UCl2 +1.0000 O2 = + 1.0000 UO2++ + 2.0000 Cl- - log_k 183.7912 - -delta_H -1178.03 kJ/mol # Calculated enthalpy of reaction UCl2(g) + UCl2 + O2 = UO2+2 + 2 Cl- + log_k 183.7912 + -delta_H -1178.03 kJ/mol # Calculated enthalpy of reaction UCl2(g) # Enthalpy of formation: -163 kJ/mol - -analytic -1.3677e+002 -6.7829e-002 6.2413e+004 5.3100e+001 9.7394e+002 + -analytic -1.3677e+2 -6.7829e-2 6.2413e+4 5.31e+1 9.7394e+2 # -Range: 0-300 UCl3(g) - UCl3 = + 1.0000 U+++ + 3.0000 Cl- - log_k 58.6335 - -delta_H -453.239 kJ/mol # Calculated enthalpy of reaction UCl3(g) + UCl3 = U+3 + 3 Cl- + log_k 58.6335 + -delta_H -453.239 kJ/mol # Calculated enthalpy of reaction UCl3(g) # Enthalpy of formation: -537.1 kJ/mol - -analytic -2.7942e+002 -1.0243e-001 2.8859e+004 1.0982e+002 4.5040e+002 + -analytic -2.7942e+2 -1.0243e-1 2.8859e+4 1.0982e+2 4.504e+2 # -Range: 0-300 UCl4(g) - UCl4 = + 1.0000 U++++ + 4.0000 Cl- - log_k 46.3988 - -delta_H -441.419 kJ/mol # Calculated enthalpy of reaction UCl4(g) + UCl4 = U+4 + 4 Cl- + log_k 46.3988 + -delta_H -441.419 kJ/mol # Calculated enthalpy of reaction UCl4(g) # Enthalpy of formation: -818.1 kJ/mol - -analytic -3.7971e+002 -1.3504e-001 3.0243e+004 1.4746e+002 4.7202e+002 + -analytic -3.7971e+2 -1.3504e-1 3.0243e+4 1.4746e+2 4.7202e+2 # -Range: 0-300 UCl5(g) - UCl5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 Cl- - log_k 54.5311 - -delta_H -406.349 kJ/mol # Calculated enthalpy of reaction UCl5(g) + UCl5 + 2 H2O = UO2+ + 4 H+ + 5 Cl- + log_k 54.5311 + -delta_H -406.349 kJ/mol # Calculated enthalpy of reaction UCl5(g) # Enthalpy of formation: -882.5 kJ/mol - -analytic -3.8234e+002 -1.5109e-001 2.8170e+004 1.5654e+002 4.3968e+002 + -analytic -3.8234e+2 -1.5109e-1 2.817e+4 1.5654e+2 4.3968e+2 # -Range: 0-300 UCl6(g) - UCl6 +2.0000 H2O = + 1.0000 UO2++ + 4.0000 H+ + 6.0000 Cl- - log_k 63.4791 - -delta_H -462.301 kJ/mol # Calculated enthalpy of reaction UCl6(g) + UCl6 + 2 H2O = UO2+2 + 4 H+ + 6 Cl- + log_k 63.4791 + -delta_H -462.301 kJ/mol # Calculated enthalpy of reaction UCl6(g) # Enthalpy of formation: -987.5 kJ/mol - -analytic -4.7128e+002 -1.9133e-001 3.2528e+004 1.9503e+002 5.0771e+002 + -analytic -4.7128e+2 -1.9133e-1 3.2528e+4 1.9503e+2 5.0771e+2 # -Range: 0-300 UF(g) - UF +1.0000 O2 = + 1.0000 F- + 1.0000 UO2+ - log_k 206.2684 - -delta_H -1296.34 kJ/mol # Calculated enthalpy of reaction UF(g) + UF + O2 = F- + UO2+ + log_k 206.2684 + -delta_H -1296.34 kJ/mol # Calculated enthalpy of reaction UF(g) # Enthalpy of formation: -52 kJ/mol - -analytic -6.1248e+001 -3.0360e-002 6.7619e+004 2.0095e+001 1.0551e+003 + -analytic -6.1248e+1 -3.036e-2 6.7619e+4 2.0095e+1 1.0551e+3 # -Range: 0-300 UF2(g) - UF2 +1.0000 O2 = + 1.0000 UO2++ + 2.0000 F- - log_k 172.3563 - -delta_H -1147.56 kJ/mol # Calculated enthalpy of reaction UF2(g) + UF2 + O2 = UO2+2 + 2 F- + log_k 172.3563 + -delta_H -1147.56 kJ/mol # Calculated enthalpy of reaction UF2(g) # Enthalpy of formation: -530 kJ/mol - -analytic -4.3462e+002 -1.0881e-001 7.6778e+004 1.5835e+002 -8.8536e+005 + -analytic -4.3462e+2 -1.0881e-1 7.6778e+4 1.5835e+2 -8.8536e+5 # -Range: 0-300 UF3(g) - UF3 = + 1.0000 U+++ + 3.0000 F- - log_k 47.2334 - -delta_H -440.943 kJ/mol # Calculated enthalpy of reaction UF3(g) + UF3 = U+3 + 3 F- + log_k 47.2334 + -delta_H -440.943 kJ/mol # Calculated enthalpy of reaction UF3(g) # Enthalpy of formation: -1054.2 kJ/mol - -analytic -3.3058e+002 -1.0866e-001 2.9694e+004 1.2551e+002 4.6344e+002 + -analytic -3.3058e+2 -1.0866e-1 2.9694e+4 1.2551e+2 4.6344e+2 # -Range: 0-300 UF4(g) - UF4 = + 1.0000 U++++ + 4.0000 F- - log_k 14.5980 - -delta_H -331.39 kJ/mol # Calculated enthalpy of reaction UF4(g) + UF4 = U+4 + 4 F- + log_k 14.598 + -delta_H -331.39 kJ/mol # Calculated enthalpy of reaction UF4(g) # Enthalpy of formation: -1601.2 kJ/mol - -analytic -4.4692e+002 -1.4314e-001 2.6427e+004 1.6791e+002 4.1250e+002 + -analytic -4.4692e+2 -1.4314e-1 2.6427e+4 1.6791e+2 4.125e+2 # -Range: 0-300 UF5(g) - UF5 +2.0000 H2O = + 1.0000 UO2+ + 4.0000 H+ + 5.0000 F- - log_k 6.3801 - -delta_H -220.188 kJ/mol # Calculated enthalpy of reaction UF5(g) + UF5 + 2 H2O = UO2+ + 4 H+ + 5 F- + log_k 6.3801 + -delta_H -220.188 kJ/mol # Calculated enthalpy of reaction UF5(g) # Enthalpy of formation: -1910 kJ/mol - -analytic -4.6981e+002 -1.6177e-001 2.0986e+004 1.8345e+002 3.2760e+002 + -analytic -4.6981e+2 -1.6177e-1 2.0986e+4 1.8345e+2 3.276e+2 # -Range: 0-300 UF6(g) - UF6 +2.0000 H2O = + 1.0000 UO2++ + 4.0000 H+ + 6.0000 F- - log_k 18.2536 - -delta_H -310.809 kJ/mol # Calculated enthalpy of reaction UF6(g) + UF6 + 2 H2O = UO2+2 + 4 H+ + 6 F- + log_k 18.2536 + -delta_H -310.809 kJ/mol # Calculated enthalpy of reaction UF6(g) # Enthalpy of formation: -2148.6 kJ/mol - -analytic -5.7661e+002 -2.0409e-001 2.7680e+004 2.2743e+002 4.3209e+002 + -analytic -5.7661e+2 -2.0409e-1 2.768e+4 2.2743e+2 4.3209e+2 # -Range: 0-300 UI(g) - UI +1.0000 O2 = + 1.0000 I- + 1.0000 UO2+ - log_k 230.8161 - -delta_H -1410.9 kJ/mol # Calculated enthalpy of reaction UI(g) + UI + O2 = I- + UO2+ + log_k 230.8161 + -delta_H -1410.9 kJ/mol # Calculated enthalpy of reaction UI(g) # Enthalpy of formation: 341 kJ/mol - -analytic -3.5819e+001 -2.6631e-002 7.2899e+004 1.2133e+001 1.1375e+003 + -analytic -3.5819e+1 -2.6631e-2 7.2899e+4 1.2133e+1 1.1375e+3 # -Range: 0-300 UI2(g) - UI2 +1.0000 O2 = + 1.0000 UO2++ + 2.0000 I- - log_k 194.5395 - -delta_H -1220.67 kJ/mol # Calculated enthalpy of reaction UI2(g) + UI2 + O2 = UO2+2 + 2 I- + log_k 194.5395 + -delta_H -1220.67 kJ/mol # Calculated enthalpy of reaction UI2(g) # Enthalpy of formation: 100 kJ/mol - -analytic -3.3543e+002 -9.5116e-002 7.6218e+004 1.2543e+002 -6.8683e+005 + -analytic -3.3543e+2 -9.5116e-2 7.6218e+4 1.2543e+2 -6.8683e+5 # -Range: 0-300 UI3(g) - UI3 = + 1.0000 U+++ + 3.0000 I- - log_k 75.6033 - -delta_H -519.807 kJ/mol # Calculated enthalpy of reaction UI3(g) + UI3 = U+3 + 3 I- + log_k 75.6033 + -delta_H -519.807 kJ/mol # Calculated enthalpy of reaction UI3(g) # Enthalpy of formation: -140 kJ/mol - -analytic -2.6095e+002 -9.8782e-002 3.1972e+004 1.0456e+002 4.9897e+002 + -analytic -2.6095e+2 -9.8782e-2 3.1972e+4 1.0456e+2 4.9897e+2 # -Range: 0-300 UI4(g) - UI4 = + 1.0000 U++++ + 4.0000 I- - log_k 64.3272 - -delta_H -510.01 kJ/mol # Calculated enthalpy of reaction UI4(g) + UI4 = U+4 + 4 I- + log_k 64.3272 + -delta_H -510.01 kJ/mol # Calculated enthalpy of reaction UI4(g) # Enthalpy of formation: -308.8 kJ/mol - -analytic -3.5645e+002 -1.3022e-001 3.3347e+004 1.4051e+002 5.2046e+002 + -analytic -3.5645e+2 -1.3022e-1 3.3347e+4 1.4051e+2 5.2046e+2 # -Range: 0-300 UO(g) - UO +2.0000 H+ +1.0000 O2 = + 1.0000 H2O + 1.0000 UO2++ - log_k 211.6585 - -delta_H -1323.2 kJ/mol # Calculated enthalpy of reaction UO(g) + UO + 2 H+ + O2 = H2O + UO2+2 + log_k 211.6585 + -delta_H -1323.2 kJ/mol # Calculated enthalpy of reaction UO(g) # Enthalpy of formation: 30.5 kJ/mol - -analytic -1.8007e+002 -3.1985e-002 7.8469e+004 5.8892e+001 -6.8071e+005 + -analytic -1.8007e+2 -3.1985e-2 7.8469e+4 5.8892e+1 -6.8071e+5 # -Range: 0-300 UO2(g) - UO2 +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 UO2++ - log_k 125.6027 - -delta_H -820.972 kJ/mol # Calculated enthalpy of reaction UO2(g) + UO2 + 2 H+ + 0.5 O2 = H2O + UO2+2 + log_k 125.6027 + -delta_H -820.972 kJ/mol # Calculated enthalpy of reaction UO2(g) # Enthalpy of formation: -477.8 kJ/mol - -analytic -5.2789e+000 -3.5754e-003 4.2074e+004 -3.7117e+000 6.5653e+002 + -analytic -5.2789e+0 -3.5754e-3 4.2074e+4 -3.7117e+0 6.5653e+2 # -Range: 0-300 UO2Cl2(g) - UO2Cl2 = + 1.0000 UO2++ + 2.0000 Cl- - log_k 47.9630 - -delta_H -381.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2(g) + UO2Cl2 = UO2+2 + 2 Cl- + log_k 47.963 + -delta_H -381.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2(g) # Enthalpy of formation: -971.6 kJ/mol - -analytic -1.8035e+002 -6.5574e-002 2.3064e+004 6.8894e+001 3.5994e+002 + -analytic -1.8035e+2 -6.5574e-2 2.3064e+4 6.8894e+1 3.5994e+2 # -Range: 0-300 UO2F2(g) - UO2F2 = + 1.0000 UO2++ + 2.0000 F- - log_k 34.6675 - -delta_H -337.195 kJ/mol # Calculated enthalpy of reaction UO2F2(g) + UO2F2 = UO2+2 + 2 F- + log_k 34.6675 + -delta_H -337.195 kJ/mol # Calculated enthalpy of reaction UO2F2(g) # Enthalpy of formation: -1352.5 kJ/mol - -analytic -2.1498e+002 -6.9882e-002 2.1774e+004 7.9780e+001 3.3983e+002 + -analytic -2.1498e+2 -6.9882e-2 2.1774e+4 7.978e+1 3.3983e+2 # -Range: 0-300 UO3(g) - UO3 +2.0000 H+ = + 1.0000 H2O + 1.0000 UO2++ - log_k 70.9480 - -delta_H -505.638 kJ/mol # Calculated enthalpy of reaction UO3(g) + UO3 + 2 H+ = H2O + UO2+2 + log_k 70.948 + -delta_H -505.638 kJ/mol # Calculated enthalpy of reaction UO3(g) # Enthalpy of formation: -799.2 kJ/mol - -analytic -3.2820e+001 -2.6807e-003 2.6914e+004 5.7767e+000 4.1997e+002 + -analytic -3.282e+1 -2.6807e-3 2.6914e+4 5.7767e+0 4.1997e+2 # -Range: 0-300 UOF4(g) - UOF4 +1.0000 H2O = + 1.0000 UO2++ + 2.0000 H+ + 4.0000 F- - log_k 24.2848 - -delta_H -312.552 kJ/mol # Calculated enthalpy of reaction UOF4(g) + UOF4 + H2O = UO2+2 + 2 H+ + 4 F- + log_k 24.2848 + -delta_H -312.552 kJ/mol # Calculated enthalpy of reaction UOF4(g) # Enthalpy of formation: -1762 kJ/mol - -analytic -3.9592e+002 -1.3699e-001 2.4127e+004 1.5359e+002 3.7660e+002 + -analytic -3.9592e+2 -1.3699e-1 2.4127e+4 1.5359e+2 3.766e+2 # -Range: 0-300 Xe(g) - Xe = + 1.0000 Xe - log_k -2.3640 - -delta_H -18.8698 kJ/mol # Calculated enthalpy of reaction Xe(g) + Xe = Xe + log_k -2.364 + -delta_H -18.8698 kJ/mol # Calculated enthalpy of reaction Xe(g) # Enthalpy of formation: 0 kcal/mol - -analytic -2.0636e+001 5.1389e-003 2.0490e+002 5.1913e+000 2.8556e+005 + -analytic -2.0636e+1 5.1389e-3 2.049e+2 5.1913e+0 2.8556e+5 # -Range: 0-300 Zn(g) - Zn +2.0000 H+ +0.5000 O2 = + 1.0000 H2O + 1.0000 Zn++ - log_k 85.4140 - -delta_H -563.557 kJ/mol # Calculated enthalpy of reaction Zn(g) + Zn + 2 H+ + 0.5 O2 = H2O + Zn+2 + log_k 85.414 + -delta_H -563.557 kJ/mol # Calculated enthalpy of reaction Zn(g) # Enthalpy of formation: 130.4 kJ/mol - -analytic -1.0898e+001 -3.9871e-003 2.9068e+004 0.0000e+000 0.0000e+000 + -analytic -1.0898e+1 -3.9871e-3 2.9068e+4 0e+0 0e+0 # -Range: 0-200 Zr(g) - Zr +4.0000 H+ +1.0000 O2 = + 1.0000 Zr++++ + 2.0000 H2O - log_k 277.1324 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(g) + Zr + 4 H+ + O2 = Zr+4 + 2 H2O + log_k 277.1324 + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(g) # Enthalpy of formation: 608.948 kJ/mol ZrF4(g) - ZrF4 = + 1.0000 Zr++++ + 4.0000 F- - log_k 142.9515 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(g) + ZrF4 = Zr+4 + 4 F- + log_k 142.9515 + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(g) # Enthalpy of formation: -858.24 kJ/mol EXCHANGE_MASTER_SPECIES - X X- + X X- EXCHANGE_SPECIES X- = X- - log_k 0.0 + log_k 0 Na+ + X- = NaX - log_k 0.0 - -llnl_gamma 4.0 + log_k 0 + -llnl_gamma 4 K+ + X- = KX - log_k 0.7 - -llnl_gamma 3.0 - delta_h -4.3 # Jardine & Sparks, 1984 + log_k 0.7 + -llnl_gamma 3 + delta_h -4.3 # Jardine & Sparks, 1984 Li+ + X- = LiX - log_k -0.08 - -llnl_gamma 6.0 - delta_h 1.4 # Merriam & Thomas, 1956 + log_k -0.08 + -llnl_gamma 6 + delta_h 1.4 # Merriam & Thomas, 1956 NH4+ + X- = NH4X - log_k 0.6 - -llnl_gamma 2.5 - delta_h -2.4 # Laudelout et al., 1968 + log_k 0.6 + -llnl_gamma 2.5 + delta_h -2.4 # Laudelout et al., 1968 - Ca+2 + 2X- = CaX2 - log_k 0.8 - -llnl_gamma 6.0 - delta_h 7.2 # Van Bladel & Gheyl, 1980 + Ca+2 + 2 X- = CaX2 + log_k 0.8 + -llnl_gamma 6 + delta_h 7.2 # Van Bladel & Gheyl, 1980 - Mg+2 + 2X- = MgX2 - log_k 0.6 - -llnl_gamma 8.0 - delta_h 7.4 # Laudelout et al., 1968 + Mg+2 + 2 X- = MgX2 + log_k 0.6 + -llnl_gamma 8 + delta_h 7.4 # Laudelout et al., 1968 - Sr+2 + 2X- = SrX2 - log_k 0.91 - -llnl_gamma 5.0 - delta_h 5.5 # Laudelout et al., 1968 + Sr+2 + 2 X- = SrX2 + log_k 0.91 + -llnl_gamma 5 + delta_h 5.5 # Laudelout et al., 1968 - Ba+2 + 2X- = BaX2 - log_k 0.91 - -llnl_gamma 5.0 - delta_h 4.5 # Laudelout et al., 1968 + Ba+2 + 2 X- = BaX2 + log_k 0.91 + -llnl_gamma 5 + delta_h 4.5 # Laudelout et al., 1968 - Mn+2 + 2X- = MnX2 - log_k 0.52 - -llnl_gamma 6.0 + Mn+2 + 2 X- = MnX2 + log_k 0.52 + -llnl_gamma 6 - Fe+2 + 2X- = FeX2 - log_k 0.44 - -llnl_gamma 6.0 + Fe+2 + 2 X- = FeX2 + log_k 0.44 + -llnl_gamma 6 - Cu+2 + 2X- = CuX2 - log_k 0.6 - -llnl_gamma 6.0 + Cu+2 + 2 X- = CuX2 + log_k 0.6 + -llnl_gamma 6 - Zn+2 + 2X- = ZnX2 - log_k 0.8 - -llnl_gamma 6.0 + Zn+2 + 2 X- = ZnX2 + log_k 0.8 + -llnl_gamma 6 - Cd+2 + 2X- = CdX2 - log_k 0.8 - -llnl_gamma 5.0 + Cd+2 + 2 X- = CdX2 + log_k 0.8 + -llnl_gamma 5 - Pb+2 + 2X- = PbX2 - log_k 1.05 - -llnl_gamma 4.5 + Pb+2 + 2 X- = PbX2 + log_k 1.05 + -llnl_gamma 4.5 - Al+3 + 3X- = AlX3 - log_k 0.41 - -llnl_gamma 9.0 + Al+3 + 3 X- = AlX3 + log_k 0.41 + -llnl_gamma 9 - AlOH+2 + 2X- = AlOHX2 - log_k 0.89 - -llnl_gamma 4.5 + AlOH+2 + 2 X- = AlOHX2 + log_k 0.89 + -llnl_gamma 4.5 SURFACE_MASTER_SPECIES - Hfo_s Hfo_sOH - Hfo_w Hfo_wOH + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH SURFACE_SPECIES # All surface data from # Dzombak and Morel, 1990 @@ -18884,24 +18888,24 @@ SURFACE_SPECIES # strong binding site--Hfo_s, Hfo_sOH = Hfo_sOH - log_k 0.0 + log_k 0 - Hfo_sOH + H+ = Hfo_sOH2+ - log_k 7.29 # = pKa1,int + Hfo_sOH + H+ = Hfo_sOH2+ + log_k 7.29 # = pKa1,int Hfo_sOH = Hfo_sO- + H+ - log_k -8.93 # = -pKa2,int + log_k -8.93 # = -pKa2,int # weak binding site--Hfo_w Hfo_wOH = Hfo_wOH - log_k 0.0 + log_k 0 - Hfo_wOH + H+ = Hfo_wOH2+ - log_k 7.29 # = pKa1,int + Hfo_wOH + H+ = Hfo_wOH2+ + log_k 7.29 # = pKa1,int Hfo_wOH = Hfo_wO- + H+ - log_k -8.93 # = -pKa2,int + log_k -8.93 # = -pKa2,int ############################################### # CATIONS # @@ -18911,52 +18915,52 @@ SURFACE_SPECIES # # Calcium Hfo_sOH + Ca+2 = Hfo_sOHCa+2 - log_k 4.97 + log_k 4.97 Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ log_k -5.85 # Strontium Hfo_sOH + Sr+2 = Hfo_sOHSr+2 - log_k 5.01 + log_k 5.01 Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ log_k -6.58 - Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+ - log_k -17.60 + Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2 H+ + log_k -17.6 # Barium Hfo_sOH + Ba+2 = Hfo_sOHBa+2 - log_k 5.46 + log_k 5.46 Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ - log_k -7.2 # table 10.5 + log_k -7.2 # table 10.5 # # Cations from table 10.2 # # Cadmium Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ - log_k 0.47 + log_k 0.47 Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ - log_k -2.91 + log_k -2.91 # Zinc Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ - log_k 0.99 + log_k 0.99 Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ - log_k -1.99 + log_k -1.99 # Copper Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ - log_k 2.89 + log_k 2.89 Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ - log_k 0.6 # table 10.5 + log_k 0.6 # table 10.5 # Lead Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ - log_k 4.65 + log_k 4.65 Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ - log_k 0.3 # table 10.5 + log_k 0.3 # table 10.5 # # Derived constants table 10.5 # @@ -18965,16 +18969,16 @@ SURFACE_SPECIES log_k -4.6 # Manganese Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ - log_k -0.4 # table 10.5 + log_k -0.4 # table 10.5 Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ - log_k -3.5 # table 10.5 + log_k -3.5 # table 10.5 # Iron Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ - log_k 0.7 # LFER using table 10.5 + log_k 0.7 # LFER using table 10.5 Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ - log_k -2.5 # LFER using table 10.5 + log_k -2.5 # LFER using table 10.5 ############################################### # ANIONS # @@ -18983,44 +18987,44 @@ SURFACE_SPECIES # Anions from table 10.6 # # Phosphate - Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O - log_k 31.29 + Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O + log_k 31.29 - Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O - log_k 25.39 + Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O + log_k 25.39 Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O - log_k 17.72 + log_k 17.72 # # Anions from table 10.7 # # Borate Hfo_wOH + B(OH)3 = Hfo_wH2BO3 + H2O - log_k 0.62 + log_k 0.62 # # Anions from table 10.8 # # Sulfate Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O - log_k 7.78 + log_k 7.78 Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 - log_k 0.79 + log_k 0.79 # # Derived constants table 10.10 # Hfo_wOH + F- + H+ = Hfo_wF + H2O - log_k 8.7 + log_k 8.7 Hfo_wOH + F- = Hfo_wOHF- - log_k 1.6 + log_k 1.6 # # Carbonate: Van Geen et al., 1994 reoptimized for HFO # 0.15 g HFO/L has 0.344 mM sites == 2 g of Van Geen's Goethite/L # # Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O # log_k 12.56 -# +# # Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O # log_k 20.62 @@ -19070,38 +19074,38 @@ RATES K-feldspar -start -1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 -2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar -3 REM PARM(2) = Adjusts lab rate to field rate -4 REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) -5 REM K-Feldspar parameters -10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3 -20 RESTORE 10 -30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH -40 DATA 3500, 2000, 2500, 2000 -50 RESTORE 40 -60 READ e_H, e_H2O, e_OH, e_CO2 -70 pk_CO2 = 13 -80 n_CO2 = 0.6 +1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 +2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar +3 REM PARM(2) = Adjusts lab rate to field rate +4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) +5 REM K-Feldspar parameters +10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3 +20 RESTORE 10 +30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH +40 DATA 3500, 2000, 2500, 2000 +50 RESTORE 40 +60 READ e_H, e_H2O, e_OH, e_CO2 +70 pk_CO2 = 13 +80 n_CO2 = 0.6 100 REM Generic rate follows 110 dif_temp = 1/TK - 1/281 -120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") 130 REM rate by H+ -140 pk_H = pk_H + e_H * dif_temp -150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) +140 pk_H = pk_H + e_H * dif_temp +150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) 160 REM rate by hydrolysis -170 pk_H2O = pk_H2O + e_H2O * dif_temp +170 pk_H2O = pk_H2O + e_H2O * dif_temp 180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) 190 REM rate by OH- -200 pk_OH = pk_OH + e_OH * dif_temp -210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH +200 pk_OH = pk_OH + e_OH * dif_temp +210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH 220 REM rate by CO2 -230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp +230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 -250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 -260 area = PARM(1) * M0 *(M/M0)^0.67 -270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) -280 moles = rate * TIME +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) +280 moles = rate * TIME 290 SAVE moles -end @@ -19145,38 +19149,38 @@ K-feldspar Albite -start -1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 -2 REM PARM(1) = Specific area of Albite m^2/mol Albite -3 REM PARM(2) = Adjusts lab rate to field rate -4 REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) -5 REM Albite parameters -10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3 -20 RESTORE 10 -30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH -40 DATA 3500, 2000, 2500, 2000 -50 RESTORE 40 -60 READ e_H, e_H2O, e_OH, e_CO2 -70 pk_CO2 = 13 -80 n_CO2 = 0.6 +1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 +2 REM PARM(1) = Specific area of Albite m^2/mol Albite +3 REM PARM(2) = Adjusts lab rate to field rate +4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) +5 REM Albite parameters +10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3 +20 RESTORE 10 +30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH +40 DATA 3500, 2000, 2500, 2000 +50 RESTORE 40 +60 READ e_H, e_H2O, e_OH, e_CO2 +70 pk_CO2 = 13 +80 n_CO2 = 0.6 100 REM Generic rate follows 110 dif_temp = 1/TK - 1/281 -120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") 130 REM rate by H+ -140 pk_H = pk_H + e_H * dif_temp -150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) +140 pk_H = pk_H + e_H * dif_temp +150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) 160 REM rate by hydrolysis -170 pk_H2O = pk_H2O + e_H2O * dif_temp +170 pk_H2O = pk_H2O + e_H2O * dif_temp 180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) 190 REM rate by OH- -200 pk_OH = pk_OH + e_OH * dif_temp -210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH +200 pk_OH = pk_OH + e_OH * dif_temp +210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH 220 REM rate by CO2 -230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp +230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 -250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 -260 area = PARM(1) * M0 *(M/M0)^0.67 -270 rate = PARM(2) * area * rate * (1-SR("Albite")) -280 moles = rate * TIME +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("Albite")) +280 moles = rate * TIME 290 SAVE moles -end @@ -19184,7 +19188,7 @@ Albite #Calcite ######## # Example of KINETICS data block for calcite rate, -# in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257. +# in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257 # KINETICS 1 # Calcite # -tol 1e-8 @@ -19195,16 +19199,16 @@ Albite Calcite -start -1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite -2 REM PARM(2) = exponent for M/M0 +1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite +2 REM PARM(2) = exponent for M/M0 -10 si_cc = SI("Calcite") -20 IF (M <= 0 and si_cc < 0) THEN GOTO 200 -30 k1 = 10^(0.198 - 444.0 / TK ) -40 k2 = 10^(2.84 - 2177.0 /TK ) -50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317.0 / TK) -60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737.0 / TK ) -80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M +10 si_cc = SI("Calcite") +20 IF (M <= 0 and si_cc < 0) THEN GOTO 200 +30 k1 = 10^(0.198 - 444 / TK ) +40 k2 = 10^(2.84 - 2177 /TK ) +50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317 / TK) +60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737 / TK ) +80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M 110 rate = area * (k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O")) 120 rate = rate * (1 - 10^(2/3*si_cc)) 130 moles = rate * 0.001 * TIME # convert from mmol to mol @@ -19229,18 +19233,18 @@ Calcite # -time 1 day in 10 Pyrite -start -1 REM Williamson and Rimstidt, 1994 -2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) -3 REM PARM(2) = exp for (M/M0) -4 REM PARM(3) = exp for O2 -5 REM PARM(4) = exp for H+ +1 REM Williamson and Rimstidt, 1994 +2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) +3 REM PARM(2) = exp for (M/M0) +4 REM PARM(3) = exp for O2 +5 REM PARM(4) = exp for H+ -10 REM Dissolution in presence of DO -20 if (M <= 0) THEN GOTO 200 -30 if (SI("Pyrite") >= 0) THEN GOTO 200 -40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+") -50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0) -60 moles = 10^(log_area + log_rate) * TIME +10 REM Dissolution in presence of DO +20 if (M <= 0) THEN GOTO 200 +30 if (SI("Pyrite") >= 0) THEN GOTO 200 +40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+") +50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0) +60 moles = 10^(log_area + log_rate) * TIME 200 SAVE moles -end @@ -19257,19 +19261,19 @@ Pyrite # -time 30 year in 15 Organic_C -start -1 REM Additive Monod kinetics for SOC (sediment organic carbon) -2 REM Electron acceptors: O2, NO3, and SO4 +1 REM Additive Monod kinetics for SOC (sediment organic carbon) +2 REM Electron acceptors: O2, NO3, and SO4 -10 if (M <= 0) THEN GOTO 200 -20 mO2 = MOL("O2") -30 mNO3 = TOT("N(5)") -40 mSO4 = TOT("S(6)") -50 k_O2 = 1.57e-9 # 1/sec -60 k_NO3 = 1.67e-11 # 1/sec -70 k_SO4 = 1.e-13 # 1/sec -80 rate = k_O2 * mO2/(2.94e-4 + mO2) -90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3) -100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4) +10 if (M <= 0) THEN GOTO 200 +20 mO2 = MOL("O2") +30 mNO3 = TOT("N(5)") +40 mSO4 = TOT("S(6)") +50 k_O2 = 1.57e-9 # 1/sec +60 k_NO3 = 1.67e-11 # 1/sec +70 k_SO4 = 1.e-13 # 1/sec +80 rate = k_O2 * mO2/(2.94e-4 + mO2) +90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3) +100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4) 110 moles = rate * M * (M/M0) * TIME 200 SAVE moles -end @@ -19290,14 +19294,14 @@ Organic_C # -time 0.5 day in 10 Pyrolusite -start -10 if (M <= 0) THEN GOTO 200 -20 sr_pl = SR("Pyrolusite") -30 if (sr_pl > 1) THEN GOTO 100 -40 REM sr_pl <= 1, undersaturated -50 Fe_t = TOT("Fe(2)") -60 if Fe_t < 1e-8 then goto 200 -70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl) -80 GOTO 200 +10 if (M <= 0) THEN GOTO 200 +20 sr_pl = SR("Pyrolusite") +30 if (sr_pl > 1) THEN GOTO 100 +40 REM sr_pl <= 1, undersaturated +50 Fe_t = TOT("Fe(2)") +60 if Fe_t < 1e-8 then goto 200 +70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl) +80 GOTO 200 100 REM sr_pl > 1, supersaturated 110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME 200 SAVE moles * SOLN_VOL diff --git a/minimum.dat b/minimum.dat index 9234591c..6f9d3b05 100644 --- a/minimum.dat +++ b/minimum.dat @@ -1,66 +1,70 @@ +# File 1 = C:\GitPrograms\phreeqc3-1\database\minimum.dat, 19/11/2023 20:31, 66 lines, 2360 bytes, md5=7edb88ba80cce39d28c29b0da2e5527d +# Created 17 May 2024 14:30:40 +# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "minimum.dat" + SOLUTION_MASTER_SPECIES -H H+ -1.0 H 1.008 -H(0) H2 0 H -H(1) H+ -1.0 0 1 -E e- 0 0.0 0 -O H2O 0 O 16.0 -O(0) O2 0 O -O(-2) H2O 0 0 -C CO3-2 2.0 HCO3 12.0111 60 12 -Ca Ca+2 0 40.08 40.08 -Al Al+3 0 27 27 -Si H4SiO4 0 SiO2 28.0843 +H H+ -1 H 1.008 +H(0) H2 0 H +H(1) H+ -1 0 1 +E e- 1 0 0 +O H2O 0 O 16 +O(0) O2 0 O +O(-2) H2O 0 0 +C CO3-2 2 HCO3 12.0111 +Ca Ca+2 0 40.08 40.08 +Al Al+3 0 27 27 +Si H4SiO4 0 SiO2 28.0843 SOLUTION_SPECIES H+ = H+ - -gamma 9.0 0 - -dw 9.31e-9 1000 0.46 1e-10 # The dw parameters are defined in ref. 3. + -gamma 9 0 + -dw 9.31e-9 1000 0.46 1e-10 # The dw parameters are defined in ref. 3 # Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc # Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75))) e- = e- H2O = H2O # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence Ca+2 = Ca+2 - -gamma 5.0 0.1650 - -dw 0.793e-9 97 3.4 24.6 - -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2 + -gamma 5 0.165 + -dw 0.793e-9 97 3.4 24.6 + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2 Al+3 = Al+3 - -gamma 9.0 0 - -dw 0.559e-9 - -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353. + -gamma 9 0 + -dw 0.559e-9 + -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353 H4SiO4 = H4SiO4 - -dw 1.10e-9 - -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 + -dw 1.1e-9 + -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt 2*H2O in a1 H2O = OH- + H+ - -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 - -gamma 3.5 0 - -dw 5.27e-9 548 0.52 1e-10 - -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 + -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 + -gamma 3.5 0 + -dw 5.27e-9 548 0.52 1e-10 + -Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1 2 H2O = O2 + 4 H+ + 4 e- - -log_k -86.08 + -log_k -86.08 -delta_h 134.79 kcal - -dw 2.35e-9 - -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -dw 2.35e-9 + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt 2 H+ + 2 e- = H2 - -log_k -3.15 + -log_k -3.15 -delta_h -1.759 kcal - -dw 5.13e-9 - -Vm 6.52 0.78 0.12 # supcrt + -dw 5.13e-9 + -Vm 6.52 0.78 0.12 # supcrt CO3-2 = CO3-2 - -gamma 5.4 0 - -dw 0.955e-9 28.9 14.3 98.1 - -Vm 8.69 -10.2 -20.31 -0.131 4.65 0 3.75 0 -4.04e-2 0.678 + -gamma 5.4 0 + -dw 0.955e-9 28.9 14.3 98.1 + -Vm 8.69 -10.2 -20.31 -0.131 4.65 0 3.75 0 -4.04e-2 0.678 CO3-2 + H+ = HCO3- - -log_k 10.329 - -delta_h -3.561 kcal - -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 - -gamma 5.4 0 - -dw 1.18e-9 -182 0.351 -4.94 - -Vm 9.03 -7.03e-2 -13.38 0 2.05 0 0 128 0 0.8242 + -log_k 10.329 + -delta_h -3.561 kcal + -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 + -gamma 5.4 0 + -dw 1.18e-9 -182 0.351 -4.94 + -Vm 9.03 -7.03e-2 -13.38 0 2.05 0 0 128 0 0.8242 CO3-2 + 2 H+ = CO2 + H2O - -log_k 16.681 - -delta_h -5.738 kcal - -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 - -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 - -Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171 + -log_k 16.681 + -delta_h -5.738 kcal + -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 + -Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171 -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 END diff --git a/minteq.dat b/minteq.dat index d2c70653..2a356840 100644 --- a/minteq.dat +++ b/minteq.dat @@ -1,1834 +1,1838 @@ +# File 1 = C:\GitPrograms\phreeqc3-1\database\minteq.dat, 15/03/2024 15:27, 5650 lines, 159592 bytes, md5=4c6f21f3073c15690f089901794039db +# Created 17 May 2024 14:30:40 +# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "minteq.dat" + # $Id: minteq.dat 11091 2016-04-21 15:20:05Z dlpark $ SOLUTION_MASTER_SPECIES ####################################################### # essential definitions ####################################################### -Alkalinity CO3-2 2.0 61.0173 61.0173 -E e- 0 0 0 -H H+ -1. 1.008 1.008 -H(0) H2 0.0 1.008 -H(1) H+ -1. 1.008 -O H2O 0 16.00 16.00 -O(-2) H2O 0 16.00 16.00 -O(0) O2 0 16.00 16.00 +Alkalinity CO3-2 2 61.0173 61.0173 +E e- 1 0 0 +H H+ -1 1.008 1.008 +H(0) H2 0 1.008 +H(1) H+ -1 1.008 +O H2O 0 16 16 +O(-2) H2O 0 16 16 +O(0) O2 0 16 16 ####################################################### -Ag Ag+ 0 107.868 107.868 -Al Al+3 0 26.9815 26.9815 -As H3AsO4 -1.0 74.9216 74.9216 -As(+3) H3AsO3 0.0 74.9216 -As(+5) H3AsO4 -1.0 74.9216 -B H3BO3 0.0 10.81 10.81 -Ba Ba+2 0 137.34 137.34 -Be Be+2 0 9.0122 9.0122 -Br Br- 0 79.904 79.904 -C CO3-2 2.0 61.0173 12.0111 -C(+4) CO3-2 2.0 61.0173 +Ag Ag+ 0 107.868 107.868 +Al Al+3 0 26.9815 26.9815 +As H3AsO4 -1 74.9216 74.9216 +As(+3) H3AsO3 0 74.9216 +As(+5) H3AsO4 -1 74.9216 +B H3BO3 0 10.81 10.81 +Ba Ba+2 0 137.34 137.34 +Be Be+2 0 9.0122 9.0122 +Br Br- 0 79.904 79.904 +C CO3-2 2 61.0173 12.0111 +C(+4) CO3-2 2 61.0173 #C(-4) CH4 0.0 16.042 -Cyanide Cyanide- 0 26.018 26.018 -Cyanate Cyanate- 0 42.017 42.017 +Cyanide Cyanide- 0 26.018 26.018 +Cyanate Cyanate- 0 42.017 42.017 #DOM DOM-2.8 0 0 0 #ClIG2 ClIG2 0 0 0 -Ca Ca+2 0 40.08 40.08 -Cd Cd+2 0 112.399 112.399 -Cl Cl- 0 35.453 35.453 -Cr CrO4-2 1 51.996 51.996 -Cr(2) Cr+2 0 51.996 -Cr(3) Cr(OH)2+ 1 51.996 -Cr(6) CrO4-2 1 51.996 -Cu Cu+2 0 63.546 63.546 -Cu(1) Cu+ 0 63.546 -Cu(2) Cu+2 0 63.546 -F F- 0 18.9984 18.9984 -Fe Fe+3 0.0 55.847 55.847 -Fe(+2) Fe+2 0.0 55.847 -Fe(+3) Fe+3 -2.0 55.847 -Hg Hg(OH)2 0 200.59 200.59 -Hg(2) Hg(OH)2 0 200.59 -Hg(1) Hg2+2 0 200.59 -Hg(0) Hg 0 200.59 -I I- 0 126.904 126.904 -K K+ 0 39.102 39.102 -Li Li+ 0 6.939 6.939 -Mg Mg+2 0 24.312 24.312 -Mn Mn+3 0.0 54.938 54.938 -Mn(2) Mn+2 0.0 54.938 -Mn(3) Mn+3 0.0 54.938 -Mn(6) MnO4-2 0.0 54.938 -Mn(7) MnO4- 0.0 54.938 -N NO3- 0.0 14.0067 14.0067 -N(-3) NH4+ 0.0 14.0067 +Ca Ca+2 0 40.08 40.08 +Cd Cd+2 0 112.399 112.399 +Cl Cl- 0 35.453 35.453 +Cr CrO4-2 1 51.996 51.996 +Cr(2) Cr+2 0 51.996 +Cr(3) Cr(OH)2+ 1 51.996 +Cr(6) CrO4-2 1 51.996 +Cu Cu+2 0 63.546 63.546 +Cu(1) Cu+ 0 63.546 +Cu(2) Cu+2 0 63.546 +F F- 0 18.9984 18.9984 +Fe Fe+3 0 55.847 55.847 +Fe(+2) Fe+2 0 55.847 +Fe(+3) Fe+3 -2 55.847 +Hg Hg(OH)2 0 200.59 200.59 +Hg(2) Hg(OH)2 0 200.59 +Hg(1) Hg2+2 0 200.59 +Hg(0) Hg 0 200.59 +I I- 0 126.904 126.904 +K K+ 0 39.102 39.102 +Li Li+ 0 6.939 6.939 +Mg Mg+2 0 24.312 24.312 +Mn Mn+3 0 54.938 54.938 +Mn(2) Mn+2 0 54.938 +Mn(3) Mn+3 0 54.938 +Mn(6) MnO4-2 0 54.938 +Mn(7) MnO4- 0 54.938 +N NO3- 0 14.0067 14.0067 +N(-3) NH4+ 0 14.0067 #N(0) N2 0.0 14.0067 -N(+3) NO2- 0.0 14.0067 -N(+5) NO3- 0.0 14.0067 -Na Na+ 0 22.9898 22.9898 -Ni Ni+2 0 58.71 58.71 -P PO4-3 2.0 30.9738 30.9738 -Pb Pb+2 0 207.19 207.19 -Rb Rb+ 0 85.4699 85.4699 -S SO4-2 0.0 96.0616 32.064 -S(-2) HS- 1.0 32.064 -S(6) SO4-2 0.0 96.0616 -Sb Sb(OH)6- 0. Sb 121.75 -Sb(3) Sb(OH)3 0. Sb -Sb(5) Sb(OH)6- 0 Sb -Se SeO4-2 0.0 78.96 78.96 -Se(-2) HSe- 0.0 78.96 -Se(4) SeO3-2 0.0 78.96 -Se(6) SeO4-2 0.0 78.96 -Si H4SiO4 0 96.1155 28.0843 -Sr Sr+2 0 87.62 87.62 -Tl Tl(OH)3 0 204.37 204.37 -Tl(1) Tl+ 0 204.37 -Tl(3) Tl(OH)3 0 204.37 -U UO2+2 0.0 238.0290 238.0290 -U(3) U+3 0.0 238.0290 -U(4) U+4 0.0 238.0290 -U(5) UO2+ 0.0 238.0290 -U(6) UO2+2 0.0 238.0290 -V VO2+ -2.0 50.94 50.94 -V(2) V+2 0 50.94 -V(3) V+3 -3.0 50.94 -V(4) VO+2 0 50.94 -V(5) VO2+ -2.0 50.94 -Zn Zn+2 0 65.37 65.37 -Benzoate Benzoate- 0 121.12 121.12 -Para_acetate Para_acetate- 1 134.14 134.14 -Isophthalate Isophthalate-2 1 164.12 164.12 -Diethylamine Diethylamine 0 73 73 -Nbutylamine Nbutylamine 1 73 73 -Methylamine Methylamine 1 31.018 31.018 -Dimethylamine Dimethylamine 1 45.028 45.028 -Tributylphosphate Tributylphosphate 0 265.97 265.97 -Hexylamine Hexylamine 1 101 101 -Ethylenediamine Ethylenediamine 2 60.12 60.12 -Npropylamine Npropylamine 1 59.04 59.04 -Isopropylamine Isopropylamine 1 59.04 59.04 -Trimethylamine Trimethylamine 1 59.04 59.04 -Citrate Citrate-3 2 189.06 189.06 -Nta Nta-3 1 188.06 188.06 -Edta Edta-4 2 276 276 -Propanoate Propanoate- 1 73.032 73.032 -Butanoate Butanoate- 0 87.043 87.043 -Isobutyrate Isobutyrate- 1 87.043 87.043 -Two_methylpyridine Two_methylpyridine 1 94 94 -Three_methylpyridine Three_methylpyridine 1 94 94 -Four_methylpyridine Four_methylpyridine 1 94 94 -Formate Formate- 0 45.02 45.02 -Isovalerate Isovalerate- 1 101.13 101.13 -Valerate Valerate- 1 101.13 101.13 -Acetate Acetate- 1 59.05 59.05 -Tartrate Tartrate-2 0 148.09 148.09 -Glycine Glycine- 1 74.07 74.07 -Salicylate Salicylate-2 1 136.12 136.12 -Glutamate Glutamate-2 1 145.13 145.13 -Phthalate Phthalate-2 1 164.13 164.13 +N(+3) NO2- 0 14.0067 +N(+5) NO3- 0 14.0067 +Na Na+ 0 22.9898 22.9898 +Ni Ni+2 0 58.71 58.71 +P PO4-3 2 30.9738 30.9738 +Pb Pb+2 0 207.19 207.19 +Rb Rb+ 0 85.4699 85.4699 +S SO4-2 0 96.0616 32.064 +S(-2) HS- 1 32.064 +S(6) SO4-2 0 96.0616 +Sb Sb(OH)6- 0 Sb 121.75 +Sb(3) Sb(OH)3 0 Sb +Sb(5) Sb(OH)6- 0 Sb +Se SeO4-2 0 78.96 78.96 +Se(-2) HSe- 0 78.96 +Se(4) SeO3-2 0 78.96 +Se(6) SeO4-2 0 78.96 +Si H4SiO4 0 96.1155 28.0843 +Sr Sr+2 0 87.62 87.62 +Tl Tl(OH)3 0 204.37 204.37 +Tl(1) Tl+ 0 204.37 +Tl(3) Tl(OH)3 0 204.37 +U UO2+2 0 238.029 238.029 +U(3) U+3 0 238.029 +U(4) U+4 0 238.029 +U(5) UO2+ 0 238.029 +U(6) UO2+2 0 238.029 +V VO2+ -2 50.94 50.94 +V(2) V+2 0 50.94 +V(3) V+3 -3 50.94 +V(4) VO+2 0 50.94 +V(5) VO2+ -2 50.94 +Zn Zn+2 0 65.37 65.37 +Benzoate Benzoate- 0 121.12 121.12 +Para_acetate Para_acetate- 1 134.14 134.14 +Isophthalate Isophthalate-2 1 164.12 164.12 +Diethylamine Diethylamine 0 73 73 +Nbutylamine Nbutylamine 1 73 73 +Methylamine Methylamine 1 31.018 31.018 +Dimethylamine Dimethylamine 1 45.028 45.028 +Tributylphosphate Tributylphosphate 0 265.97 265.97 +Hexylamine Hexylamine 1 101 101 +Ethylenediamine Ethylenediamine 2 60.12 60.12 +Npropylamine Npropylamine 1 59.04 59.04 +Isopropylamine Isopropylamine 1 59.04 59.04 +Trimethylamine Trimethylamine 1 59.04 59.04 +Citrate Citrate-3 2 189.06 189.06 +Nta Nta-3 1 188.06 188.06 +Edta Edta-4 2 276 276 +Propanoate Propanoate- 1 73.032 73.032 +Butanoate Butanoate- 0 87.043 87.043 +Isobutyrate Isobutyrate- 1 87.043 87.043 +Two_methylpyridine Two_methylpyridine 1 94 94 +Three_methylpyridine Three_methylpyridine 1 94 94 +Four_methylpyridine Four_methylpyridine 1 94 94 +Formate Formate- 0 45.02 45.02 +Isovalerate Isovalerate- 1 101.13 101.13 +Valerate Valerate- 1 101.13 101.13 +Acetate Acetate- 1 59.05 59.05 +Tartrate Tartrate-2 0 148.09 148.09 +Glycine Glycine- 1 74.07 74.07 +Salicylate Salicylate-2 1 136.12 136.12 +Glutamate Glutamate-2 1 145.13 145.13 +Phthalate Phthalate-2 1 164.13 164.13 SOLUTION_SPECIES ####################################################### # essential definitions ####################################################### e- = e- - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal H+ = H+ - log_k 0 - delta_h 0 kcal - -gamma 9.0 0.0 + log_k 0 + delta_h 0 kcal + -gamma 9 0 H2O = H2O - log_k 0 - delta_h 0 kcal -2H2O = O2 + 4H+ + 4e- - log_k -86.08 + log_k 0 + delta_h 0 kcal +2 H2O = O2 + 4 H+ + 4 e- + log_k -86.08 delta_h 134.79 kcal 2 H+ + 2 e- = H2 - log_k -3.15 - delta_h -1.759 kcal + log_k -3.15 + delta_h -1.759 kcal CO3-2 = CO3-2 - log_k 0 - delta_h 0 kcal - -gamma 5.4 0.0 + log_k 0 + delta_h 0 kcal + -gamma 5.4 0 ####################################################### Ag+ = Ag+ - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Al+3 = Al+3 - log_k 0 - delta_h 0 kcal - -gamma 9.0 0.0 + log_k 0 + delta_h 0 kcal + -gamma 9 0 H3AsO4 = H3AsO4 - log_k 0 - delta_h 0 kcal -H3AsO4 + 2e- + 2H+ = H3AsO3 + H2O - log_k 19.444 + log_k 0 + delta_h 0 kcal +H3AsO4 + 2 e- + 2 H+ = H3AsO3 + H2O + log_k 19.444 delta_h -30.015 kcal H3BO3 = H3BO3 - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Ba+2 = Ba+2 - log_k 0 - delta_h 0 kcal - -gamma 5.0 0.0 + log_k 0 + delta_h 0 kcal + -gamma 5 0 Be+2 = Be+2 - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Br- = Br- - log_k 0 - delta_h 0 kcal - -gamma 4.0 0.0 + log_k 0 + delta_h 0 kcal + -gamma 4 0 Cyanide- = Cyanide- - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Cyanate- = Cyanate- - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Ca+2 = Ca+2 - log_k 0 - delta_h 0 kcal - -gamma 6.0 .165 + log_k 0 + delta_h 0 kcal + -gamma 6 .165 Cd+2 = Cd+2 - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Cl- = Cl- - log_k 0 - delta_h 0 kcal - -gamma 3.0 .015 + log_k 0 + delta_h 0 kcal + -gamma 3 .015 CrO4-2 = CrO4-2 - log_k 0 - delta_h 0 kcal - -gamma 4.0 0.0 -Cr(OH)2+ + 2H+ + e- = Cr+2 + 2H2O - log_k 2.947 - delta_h 6.36 kcal -CrO4-2 + 6H+ + 3e- = Cr(OH)2+ + 2H2O - log_k 67.376 - delta_h -103 kcal + log_k 0 + delta_h 0 kcal + -gamma 4 0 +Cr(OH)2+ + 2 H+ + e- = Cr+2 + 2 H2O + log_k 2.947 + delta_h 6.36 kcal +CrO4-2 + 6 H+ + 3 e- = Cr(OH)2+ + 2 H2O + log_k 67.376 + delta_h -103 kcal Cu+2 = Cu+2 - log_k 0 - delta_h 0 kcal - -gamma 2.5 0.0 + log_k 0 + delta_h 0 kcal + -gamma 2.5 0 Cu+2 + e- = Cu+ - log_k 2.72 - delta_h 1.65 kcal - -gamma 2.5 0.0 + log_k 2.72 + delta_h 1.65 kcal + -gamma 2.5 0 F- = F- - log_k 0 - delta_h 0 kcal - -gamma 3.5 0.0 + log_k 0 + delta_h 0 kcal + -gamma 3.5 0 Fe+3 = Fe+3 - log_k 0 - delta_h 0 kcal - -gamma 9.0 0.0 + log_k 0 + delta_h 0 kcal + -gamma 9 0 Fe+3 + e- = Fe+2 - log_k 13.032 - delta_h -10 kcal - -gamma 6.0 0.0 + log_k 13.032 + delta_h -10 kcal + -gamma 6 0 Hg(OH)2 = Hg(OH)2 - log_k 0 - delta_h 0 kcal -2Hg(OH)2 + 4H+ + 2e- = Hg2+2 + 4H2O - log_k 42.987 - delta_h -63.59 kcal - -gamma 4.0 0.0 -0.5Hg2+2 + e- = Hg - log_k 6.9316 + log_k 0 + delta_h 0 kcal +2 Hg(OH)2 + 4 H+ + 2 e- = Hg2+2 + 4 H2O + log_k 42.987 + delta_h -63.59 kcal + -gamma 4 0 +0.5 Hg2+2 + e- = Hg + log_k 6.9316 delta_h -16.605 kcal I- = I- - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal K+ = K+ - log_k 0 - delta_h 0 kcal - -gamma 3.0 .015 + log_k 0 + delta_h 0 kcal + -gamma 3 .015 Li+ = Li+ - log_k 0 - delta_h 0 kcal - -gamma 6.0 0.0 + log_k 0 + delta_h 0 kcal + -gamma 6 0 Mg+2 = Mg+2 - log_k 0 - delta_h 0 kcal - -gamma 6.5 .20 -Mn+2 + 4H2O = MnO4- + 8H+ + 5e- - log_k -127.824 - delta_h 176.62 kcal - -gamma 3.0 0 -Mn+2 + 4H2O = MnO4-2 + 8H+ + 4e- - log_k -118.44 - delta_h 150.02 kcal - -gamma 5.0 0 + log_k 0 + delta_h 0 kcal + -gamma 6.5 .2 +Mn+2 + 4 H2O = MnO4- + 8 H+ + 5 e- + log_k -127.824 + delta_h 176.62 kcal + -gamma 3 0 +Mn+2 + 4 H2O = MnO4-2 + 8 H+ + 4 e- + log_k -118.44 + delta_h 150.02 kcal + -gamma 5 0 Mn+3 = Mn+3 - log_k 0 - delta_h 0 kcal - -gamma 9.0 0.0 + log_k 0 + delta_h 0 kcal + -gamma 9 0 Mn+3 + e- = Mn+2 - log_k 25.507 - delta_h 25.76 kcal - -gamma 6.0 0.0 + log_k 25.507 + delta_h 25.76 kcal + -gamma 6 0 NO3- = NO3- - log_k 0 - delta_h 0 kcal - -gamma 3.0 0.0 -NO3- + 2H+ + 2e- = NO2- + H2O - log_k 28.57 - delta_h -43.76 kcal -NO3- + 10H+ + 8e- = NH4+ + 3H2O - log_k 119.077 - delta_h -187.055 kcal - -gamma 2.5 0.0 + log_k 0 + delta_h 0 kcal + -gamma 3 0 +NO3- + 2 H+ + 2 e- = NO2- + H2O + log_k 28.57 + delta_h -43.76 kcal +NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O + log_k 119.077 + delta_h -187.055 kcal + -gamma 2.5 0 Na+ = Na+ - log_k 0 - delta_h 0 kcal - -gamma 4.0 .075 + log_k 0 + delta_h 0 kcal + -gamma 4 .075 Ni+2 = Ni+2 - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal PO4-3 = PO4-3 - log_k 0 - delta_h 0 kcal - -gamma 5.0 0.0 + log_k 0 + delta_h 0 kcal + -gamma 5 0 Pb+2 = Pb+2 - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Rb+ = Rb+ - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal SO4-2 = SO4-2 - log_k 0 - delta_h 0 kcal - -gamma 4.0 -.04 -SO4-2 + 9H+ + 8e- = HS- + 4H2O - log_k 33.66 - delta_h -60.14 kcal - -gamma 3.5 0.0 + log_k 0 + delta_h 0 kcal + -gamma 4 -.04 +SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O + log_k 33.66 + delta_h -60.14 kcal + -gamma 3.5 0 Sb(OH)6- = Sb(OH)6- - log_k 0 - delta_h 0 kcal -Sb(OH)6- + 2e- + 3H+ = Sb(OH)3 + 3H2O - log_k 25.7791 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal +Sb(OH)6- + 2 e- + 3 H+ = Sb(OH)3 + 3 H2O + log_k 25.7791 + delta_h 0 kcal SeO4-2 = SeO4-2 - log_k 0 - delta_h 0 kcal - -gamma 4.0 0.0 -HSeO3- + 6e- + 6H+ = HSe- + 3H2O - log_k 35.38 - delta_h -78.17 kcal -SeO4-2 + 2e- + 3H+ = HSeO3- + H2O - log_k 36.319 + log_k 0 + delta_h 0 kcal + -gamma 4 0 +HSeO3- + 6 e- + 6 H+ = HSe- + 3 H2O + log_k 35.38 + delta_h -78.17 kcal +SeO4-2 + 2 e- + 3 H+ = HSeO3- + H2O + log_k 36.319 delta_h -48.095 kcal H4SiO4 = H4SiO4 - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Sr+2 = Sr+2 - log_k 0 - delta_h 0 kcal - -gamma 5.0 0.0 + log_k 0 + delta_h 0 kcal + -gamma 5 0 Tl(OH)3 = Tl(OH)3 - log_k 0 - delta_h 0 kcal -Tl(OH)3 + 2e- + 3H+ = Tl+ + 3H2O - log_k 48.0178 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal +Tl(OH)3 + 2 e- + 3 H+ = Tl+ + 3 H2O + log_k 48.0178 + delta_h 0 kcal UO2+2 = UO2+2 - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal UO2+2 + e- = UO2+ - log_k 2.785 - delta_h -3.3 kcal -UO2+2 + 2e- + 4H+ = U+4 + 2H2O - log_k 9.216 - delta_h -34.43 kcal -UO2+2 + 3e- + 4H+ = U+3 + 2H2O - log_k 0.42 - delta_h -10.03 kcal + log_k 2.785 + delta_h -3.3 kcal +UO2+2 + 2 e- + 4 H+ = U+4 + 2 H2O + log_k 9.216 + delta_h -34.43 kcal +UO2+2 + 3 e- + 4 H+ = U+3 + 2 H2O + log_k 0.42 + delta_h -10.03 kcal VO2+ = VO2+ - log_k 0 - delta_h 0 kcal -VO2+ + e- + 2H+ = VO+2 + H2O - log_k 16.93 - delta_h -29.32 kcal -VO2+ + 2e- + 4H+ = V+3 + 2H2O - log_k 22.61 - delta_h -44.23 kcal -VO2+ + 3e- + 4H+ = V+2 + 2H2O - log_k 18.38 - delta_h -35.33 kcal + log_k 0 + delta_h 0 kcal +VO2+ + e- + 2 H+ = VO+2 + H2O + log_k 16.93 + delta_h -29.32 kcal +VO2+ + 2 e- + 4 H+ = V+3 + 2 H2O + log_k 22.61 + delta_h -44.23 kcal +VO2+ + 3 e- + 4 H+ = V+2 + 2 H2O + log_k 18.38 + delta_h -35.33 kcal Zn+2 = Zn+2 - log_k 0 - delta_h 0 kcal - -gamma 6.0 0.0 + log_k 0 + delta_h 0 kcal + -gamma 6 0 Benzoate- = Benzoate- - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Para_acetate- = Para_acetate- - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Isophthalate-2 = Isophthalate-2 - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Diethylamine = Diethylamine - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Nbutylamine = Nbutylamine - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Methylamine = Methylamine - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Dimethylamine = Dimethylamine - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Tributylphosphate = Tributylphosphate - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Hexylamine = Hexylamine - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Ethylenediamine = Ethylenediamine - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Npropylamine = Npropylamine - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Isopropylamine = Isopropylamine - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Trimethylamine = Trimethylamine - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Citrate-3 = Citrate-3 - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Nta-3 = Nta-3 - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Edta-4 = Edta-4 - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Propanoate- = Propanoate- - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Butanoate- = Butanoate- - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Isobutyrate- = Isobutyrate- - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Two_methylpyridine = Two_methylpyridine - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Three_methylpyridine = Three_methylpyridine - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Four_methylpyridine = Four_methylpyridine - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Formate- = Formate- - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Isovalerate- = Isovalerate- - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Valerate- = Valerate- - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Acetate- = Acetate- - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Tartrate-2 = Tartrate-2 - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Glycine- = Glycine- - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Salicylate-2 = Salicylate-2 - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Glutamate-2 = Glutamate-2 - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal Phthalate-2 = Phthalate-2 - log_k 0 - delta_h 0 kcal + log_k 0 + delta_h 0 kcal SOLUTION_SPECIES H2O = OH- + H+ - log_k -13.998 - delta_h 13.345 kcal - -gamma 3.5 0 + log_k -13.998 + delta_h 13.345 kcal + -gamma 3.5 0 H4SiO4 = H3SiO4- + H+ - log_k -9.93 - delta_h 8.935 kcal - -gamma 4 0 - -analytical 6.368 -0.016346 -3405.9 -H4SiO4 = H2SiO4-2 + 2H+ - log_k -21.619 - delta_h 29.714 kcal - -gamma 5.4 0 - -analytical 39.478 -0.065927 -12355.1 -H4SiO4 + 6F- + 4H+ = SiF6-2 + 4H2O - log_k 30.18 - delta_h -16.26 kcal - -gamma 5 0 + log_k -9.93 + delta_h 8.935 kcal + -gamma 4 0 + -analytical 6.368 -0.016346 -3405.9 +H4SiO4 = H2SiO4-2 + 2 H+ + log_k -21.619 + delta_h 29.714 kcal + -gamma 5.4 0 + -analytical 39.478 -0.065927 -12355.1 +H4SiO4 + 6 F- + 4 H+ = SiF6-2 + 4 H2O + log_k 30.18 + delta_h -16.26 kcal + -gamma 5 0 H3BO3 = H2BO3- + H+ - log_k -9.24 - delta_h 3.224 kcal - -gamma 2.5 0 - -analytical 24.3919 0.012078 -1343.9 -13.2258 + log_k -9.24 + delta_h 3.224 kcal + -gamma 2.5 0 + -analytical 24.3919 0.012078 -1343.9 -13.2258 H3BO3 + F- = BF(OH)3- - log_k -0.399 - delta_h 1.85 kcal - -gamma 2.5 0 -H3BO3 + 2F- + H+ = BF2(OH)2- + H2O - log_k 7.63 - delta_h 1.635 kcal - -gamma 2.5 0 -H3BO3 + 3F- + 2H+ = BF3OH- + 2H2O - log_k 13.667 - delta_h -1.58 kcal - -gamma 2.5 0 -H3BO3 + 4F- + 3H+ = BF4- + 3H2O - log_k 20.274 - delta_h -1.795 kcal - -gamma 2.5 0 + log_k -0.399 + delta_h 1.85 kcal + -gamma 2.5 0 +H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O + log_k 7.63 + delta_h 1.635 kcal + -gamma 2.5 0 +H3BO3 + 3 F- + 2 H+ = BF3OH- + 2 H2O + log_k 13.667 + delta_h -1.58 kcal + -gamma 2.5 0 +H3BO3 + 4 F- + 3 H+ = BF4- + 3 H2O + log_k 20.274 + delta_h -1.795 kcal + -gamma 2.5 0 NH4+ = NH3 + H+ - log_k -9.252 - delta_h 12.48 kcal - -analytical 0.6322 -0.001225 -2835.76 + log_k -9.252 + delta_h 12.48 kcal + -analytical 0.6322 -0.001225 -2835.76 NH4+ + SO4-2 = NH4SO4- - log_k 1.11 - delta_h 0 kcal - -gamma 5 0 + log_k 1.11 + delta_h 0 kcal + -gamma 5 0 Mg+2 + H2O = MgOH+ + H+ - log_k -11.79 - delta_h 15.935 kcal - -gamma 6.5 0 - -analytical -3.53 0.00513 -2917.1 + log_k -11.79 + delta_h 15.935 kcal + -gamma 6.5 0 + -analytical -3.53 0.00513 -2917.1 Mg+2 + F- = MgF+ - log_k 1.82 - delta_h 4.674 kcal - -gamma 4.5 0 + log_k 1.82 + delta_h 4.674 kcal + -gamma 4.5 0 Mg+2 + CO3-2 = MgCO3 - log_k 2.98 - delta_h 2.022 kcal - -analytical 0.991 0.00667 + log_k 2.98 + delta_h 2.022 kcal + -analytical 0.991 0.00667 Mg+2 + CO3-2 + H+ = MgHCO3+ - log_k 11.4 - delta_h -2.43 kcal - -gamma 4 0 -# Minteq a_e has more constants than phreeqc, can not use + log_k 11.4 + delta_h -2.43 kcal + -gamma 4 0 +# Minteq a_e has more constants than phreeqc, can not use # -analytical_expression -4.179 0.012734 2902.39 0.0 2.29812E-5 Mg+2 + SO4-2 = MgSO4 - log_k 2.25 - delta_h 1.399 kcal + log_k 2.25 + delta_h 1.399 kcal Mg+2 + PO4-3 = MgPO4- - log_k 6.589 - delta_h 3.1 kcal - -gamma 5.4 0 -Mg+2 + PO4-3 + 2H+ = MgH2PO4+ - log_k 21.066 - delta_h -1.12 kcal - -gamma 5.4 0 + log_k 6.589 + delta_h 3.1 kcal + -gamma 5.4 0 +Mg+2 + PO4-3 + 2 H+ = MgH2PO4+ + log_k 21.066 + delta_h -1.12 kcal + -gamma 5.4 0 Mg+2 + PO4-3 + H+ = MgHPO4 - log_k 15.22 - delta_h -0.23 kcal + log_k 15.22 + delta_h -0.23 kcal Ca+2 + H2O = CaOH+ + H+ - log_k -12.598 - delta_h 14.535 kcal - -gamma 6 0 + log_k -12.598 + delta_h 14.535 kcal + -gamma 6 0 Ca+2 + CO3-2 + H+ = CaHCO3+ - log_k 11.33 - delta_h 1.79 kcal - -gamma 6 0 - -analytical -9.448 0.03709 2902.39 + log_k 11.33 + delta_h 1.79 kcal + -gamma 6 0 + -analytical -9.448 0.03709 2902.39 Ca+2 + CO3-2 = CaCO3 - log_k 3.15 - delta_h 4.03 kcal - -analytical -27.393 0.05617 4114.0 + log_k 3.15 + delta_h 4.03 kcal + -analytical -27.393 0.05617 4114 Ca+2 + SO4-2 = CaSO4 - log_k 2.309 - delta_h 1.47 kcal + log_k 2.309 + delta_h 1.47 kcal Ca+2 + PO4-3 + H+ = CaHPO4 - log_k 15.085 - delta_h -0.23 kcal + log_k 15.085 + delta_h -0.23 kcal Ca+2 + PO4-3 = CaPO4- - log_k 6.459 - delta_h 3.1 kcal - -gamma 5.4 0 -Ca+2 + PO4-3 + 2H+ = CaH2PO4+ - log_k 20.96 - delta_h -1.12 kcal - -gamma 5.4 0 + log_k 6.459 + delta_h 3.1 kcal + -gamma 5.4 0 +Ca+2 + PO4-3 + 2 H+ = CaH2PO4+ + log_k 20.96 + delta_h -1.12 kcal + -gamma 5.4 0 Ca+2 + F- = CaF+ - log_k 0.94 - delta_h 3.798 kcal - -gamma 5 0 + log_k 0.94 + delta_h 3.798 kcal + -gamma 5 0 Na+ + CO3-2 = NaCO3- - log_k 1.268 - delta_h 8.911 kcal - -gamma 5.4 0 + log_k 1.268 + delta_h 8.911 kcal + -gamma 5.4 0 Na+ + CO3-2 + H+ = NaHCO3 - log_k 10.08 - delta_h 0 kcal + log_k 10.08 + delta_h 0 kcal Na+ + SO4-2 = NaSO4- - log_k 0.7 - delta_h 1.12 kcal - -gamma 5.4 0 + log_k 0.7 + delta_h 1.12 kcal + -gamma 5.4 0 Na+ + PO4-3 + H+ = NaHPO4- - log_k 12.636 - delta_h 0 kcal - -gamma 5.4 0 + log_k 12.636 + delta_h 0 kcal + -gamma 5.4 0 Na+ + F- = NaF - log_k -0.79 - delta_h 0 kcal + log_k -0.79 + delta_h 0 kcal K+ + SO4-2 = KSO4- - log_k 0.85 - delta_h 2.25 kcal - -gamma 5.4 0 - -analytical 3.106 0.00 -673.6 + log_k 0.85 + delta_h 2.25 kcal + -gamma 5.4 0 + -analytical 3.106 0 -673.6 K+ + PO4-3 + H+ = KHPO4- - log_k 12.64 - -gamma 5.4 0 - delta_h 0 kcal + log_k 12.64 + -gamma 5.4 0 + delta_h 0 kcal Al+3 + H2O = AlOH+2 + H+ - log_k -4.99 - delta_h 11.899 kcal - -gamma 5.4 0 -Al+3 + 2H2O = Al(OH)2+ + 2H+ - log_k -10.1 - delta_h 0 kcal - -gamma 5.4 0 -Al+3 + 4H2O = Al(OH)4- + 4H+ - log_k -23 - delta_h 44.06 kcal - -gamma 4.5 0 + log_k -4.99 + delta_h 11.899 kcal + -gamma 5.4 0 +Al+3 + 2 H2O = Al(OH)2+ + 2 H+ + log_k -10.1 + delta_h 0 kcal + -gamma 5.4 0 +Al+3 + 4 H2O = Al(OH)4- + 4 H+ + log_k -23 + delta_h 44.06 kcal + -gamma 4.5 0 Al+3 + F- = AlF+2 - log_k 7.01 - delta_h 0 kcal - -gamma 5.4 0 -Al+3 + 2F- = AlF2+ - log_k 12.75 - delta_h 20 kcal - -gamma 5.4 0 -Al+3 + 3F- = AlF3 - log_k 17.02 - delta_h 2.5 kcal -Al+3 + 4F- = AlF4- - log_k 19.72 - delta_h 0 kcal - -gamma 4.5 0 + log_k 7.01 + delta_h 0 kcal + -gamma 5.4 0 +Al+3 + 2 F- = AlF2+ + log_k 12.75 + delta_h 20 kcal + -gamma 5.4 0 +Al+3 + 3 F- = AlF3 + log_k 17.02 + delta_h 2.5 kcal +Al+3 + 4 F- = AlF4- + log_k 19.72 + delta_h 0 kcal + -gamma 4.5 0 Al+3 + SO4-2 = AlSO4+ - log_k 3.02 - delta_h 2.15 kcal - -gamma 4.5 0 -Al+3 + 2SO4-2 = Al(SO4)2- - log_k 4.92 - delta_h 2.84 kcal - -gamma 4.5 0 -Al+3 + 3H2O = Al(OH)3 + 3H+ - log_k -16 - delta_h 0 kcal + log_k 3.02 + delta_h 2.15 kcal + -gamma 4.5 0 +Al+3 + 2 SO4-2 = Al(SO4)2- + log_k 4.92 + delta_h 2.84 kcal + -gamma 4.5 0 +Al+3 + 3 H2O = Al(OH)3 + 3 H+ + log_k -16 + delta_h 0 kcal Fe+2 + H2O = FeOH+ + H+ - log_k -9.5 - delta_h 13.199 kcal - -gamma 5 0 -Fe+2 + 3H2O = Fe(OH)3- + 3H+ - log_k -31 - delta_h 30.3 kcal - -gamma 5 0 + log_k -9.5 + delta_h 13.199 kcal + -gamma 5 0 +Fe+2 + 3 H2O = Fe(OH)3- + 3 H+ + log_k -31 + delta_h 30.3 kcal + -gamma 5 0 Fe+2 + SO4-2 = FeSO4 - log_k 2.25 - delta_h 3.23 kcal -Fe+2 + PO4-3 + 2H+ = FeH2PO4+ - log_k 22.253 - delta_h 0 kcal - -gamma 5.4 0 -Fe+2 + 2H2O = Fe(OH)2 + 2H+ - log_k -20.57 - delta_h 28.565 kcal + log_k 2.25 + delta_h 3.23 kcal +Fe+2 + PO4-3 + 2 H+ = FeH2PO4+ + log_k 22.253 + delta_h 0 kcal + -gamma 5.4 0 +Fe+2 + 2 H2O = Fe(OH)2 + 2 H+ + log_k -20.57 + delta_h 28.565 kcal Fe+2 + PO4-3 + H+ = FeHPO4 - log_k 15.95 - delta_h 0 kcal -Fe+2 + 2HS- = Fe(HS)2 - log_k 8.95 - delta_h 0 kcal -Fe+2 + 3HS- = Fe(HS)3- - log_k 10.987 - delta_h 0 kcal + log_k 15.95 + delta_h 0 kcal +Fe+2 + 2 HS- = Fe(HS)2 + log_k 8.95 + delta_h 0 kcal +Fe+2 + 3 HS- = Fe(HS)3- + log_k 10.987 + delta_h 0 kcal Fe+3 + H2O = FeOH+2 + H+ - log_k -2.19 - delta_h 10.399 kcal - -gamma 5 0 + log_k -2.19 + delta_h 10.399 kcal + -gamma 5 0 Fe+3 + PO4-3 + H+ = FeHPO4+ - log_k 17.78 - delta_h -7.3 kcal - -gamma 5.4 0 + log_k 17.78 + delta_h -7.3 kcal + -gamma 5.4 0 Fe+3 + SO4-2 = FeSO4+ - log_k 3.92 - delta_h 3.91 kcal - -gamma 5 0 + log_k 3.92 + delta_h 3.91 kcal + -gamma 5 0 Fe+3 + Cl- = FeCl+2 - log_k 1.48 - delta_h 5.6 kcal - -gamma 5 0 -Fe+3 + 2Cl- = FeCl2+ - log_k 2.13 - delta_h 0 kcal - -gamma 5 0 -Fe+3 + 3Cl- = FeCl3 - log_k 1.13 - delta_h 0 kcal -Fe+3 + 2H2O = Fe(OH)2+ + 2H+ - log_k -5.67 - delta_h 0 kcal - -gamma 5.4 0 -Fe+3 + 3H2O = Fe(OH)3 + 3H+ - log_k -13.6 - delta_h 0 kcal -Fe+3 + 4H2O = Fe(OH)4- + 4H+ - log_k -21.6 - delta_h 0 kcal - -gamma 5.4 0 -Fe+3 + PO4-3 + 2H+ = FeH2PO4+2 - log_k 24.98 - delta_h 0 kcal - -gamma 5.4 0 + log_k 1.48 + delta_h 5.6 kcal + -gamma 5 0 +Fe+3 + 2 Cl- = FeCl2+ + log_k 2.13 + delta_h 0 kcal + -gamma 5 0 +Fe+3 + 3 Cl- = FeCl3 + log_k 1.13 + delta_h 0 kcal +Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ + log_k -5.67 + delta_h 0 kcal + -gamma 5.4 0 +Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ + log_k -13.6 + delta_h 0 kcal +Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ + log_k -21.6 + delta_h 0 kcal + -gamma 5.4 0 +Fe+3 + PO4-3 + 2 H+ = FeH2PO4+2 + log_k 24.98 + delta_h 0 kcal + -gamma 5.4 0 Fe+3 + F- = FeF+2 - log_k 6.199 - delta_h 2.699 kcal - -gamma 5 0 -Fe+3 + 2F- = FeF2+ - log_k 10.8 - delta_h 4.8 kcal - -gamma 5 0 -Fe+3 + 3F- = FeF3 - log_k 14 - delta_h 5.399 kcal -Fe+3 + 2SO4-2 = Fe(SO4)2- - log_k 5.42 - delta_h 4.6 kcal -2Fe+3 + 2H2O = Fe2(OH)2+4 + 2H+ - log_k -2.95 - delta_h 13.5 kcal -3Fe+3 + 4H2O = Fe3(OH)4+5 + 4H+ - log_k -6.3 - delta_h 14.3 kcal + log_k 6.199 + delta_h 2.699 kcal + -gamma 5 0 +Fe+3 + 2 F- = FeF2+ + log_k 10.8 + delta_h 4.8 kcal + -gamma 5 0 +Fe+3 + 3 F- = FeF3 + log_k 14 + delta_h 5.399 kcal +Fe+3 + 2 SO4-2 = Fe(SO4)2- + log_k 5.42 + delta_h 4.6 kcal +2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+ + log_k -2.95 + delta_h 13.5 kcal +3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+ + log_k -6.3 + delta_h 14.3 kcal Li+ + SO4-2 = LiSO4- - log_k 0.64 - delta_h 0 kcal - -gamma 5 0 + log_k 0.64 + delta_h 0 kcal + -gamma 5 0 Sr+2 + H2O = SrOH+ + H+ - log_k -13.178 - delta_h 14.495 kcal - -gamma 5 0 + log_k -13.178 + delta_h 14.495 kcal + -gamma 5 0 Ba+2 + H2O = BaOH+ + H+ - log_k -13.358 - delta_h 15.095 kcal - -gamma 5 0 + log_k -13.358 + delta_h 15.095 kcal + -gamma 5 0 Mn+2 + Cl- = MnCl+ - log_k 0.607 - delta_h 0 kcal - -gamma 5 0 -Mn+2 + 2Cl- = MnCl2 - log_k 0.041 - delta_h 0 kcal -Mn+2 + 3Cl- = MnCl3- - log_k -0.305 - delta_h 0 kcal - -gamma 5 0 + log_k 0.607 + delta_h 0 kcal + -gamma 5 0 +Mn+2 + 2 Cl- = MnCl2 + log_k 0.041 + delta_h 0 kcal +Mn+2 + 3 Cl- = MnCl3- + log_k -0.305 + delta_h 0 kcal + -gamma 5 0 Mn+2 + H2O = MnOH+ + H+ - log_k -10.59 - delta_h 14.399 kcal - -gamma 5 0 -Mn+2 + 3H2O = Mn(OH)3- + 3H+ - log_k -34.8 - delta_h 0 kcal - -gamma 5 0 + log_k -10.59 + delta_h 14.399 kcal + -gamma 5 0 +Mn+2 + 3 H2O = Mn(OH)3- + 3 H+ + log_k -34.8 + delta_h 0 kcal + -gamma 5 0 Mn+2 + F- = MnF+ - log_k 0.85 - delta_h 0 kcal - -gamma 5 0 + log_k 0.85 + delta_h 0 kcal + -gamma 5 0 Mn+2 + SO4-2 = MnSO4 - log_k 2.26 - delta_h 2.17 kcal -Mn+2 + 2NO3- = Mn(NO3)2 - log_k 0.6 - delta_h -0.396 kcal + log_k 2.26 + delta_h 2.17 kcal +Mn+2 + 2 NO3- = Mn(NO3)2 + log_k 0.6 + delta_h -0.396 kcal Mn+2 + CO3-2 + H+ = MnHCO3+ - log_k 11.6 - delta_h 0 kcal - -gamma 5 0 -Cu+ + 2Cl- = CuCl2- - log_k 5.5 - delta_h -0.42 kcal - -gamma 4 0 -Cu+ + 3Cl- = CuCl3-2 - log_k 5.7 - delta_h 0.26 kcal - -gamma 5 0 -Cu+ + 2HS- = Cu(S4)2-3 + 2H+ - log_k 3.39 - delta_h 0 kcal - -gamma 23 0 + log_k 11.6 + delta_h 0 kcal + -gamma 5 0 +Cu+ + 2 Cl- = CuCl2- + log_k 5.5 + delta_h -0.42 kcal + -gamma 4 0 +Cu+ + 3 Cl- = CuCl3-2 + log_k 5.7 + delta_h 0.26 kcal + -gamma 5 0 +Cu+ + 2 HS- = Cu(S4)2-3 + 2 H+ + log_k 3.39 + delta_h 0 kcal + -gamma 23 0 -no_check -mass_balance Cu(1)(S(-2)4)2 -Cu+ + 2HS- = CuS4S5-3 + 2H+ - log_k 2.66 - delta_h 0 kcal - -gamma 25 0 +Cu+ + 2 HS- = CuS4S5-3 + 2 H+ + log_k 2.66 + delta_h 0 kcal + -gamma 25 0 -no_check -mass_balance Cu(1)S(-2)4S(-2)5 Cu+2 + Acetate- = CuAcetate+ - log_k 2.22 - delta_h 0 kcal + log_k 2.22 + delta_h 0 kcal Cu+2 + Glycine- = CuGlycine+ - log_k 8.62 - delta_h 0 kcal -2Cu+2 + Glycine- = Cu2Glycine+3 - log_k 15.64 - delta_h 0 kcal + log_k 8.62 + delta_h 0 kcal +2 Cu+2 + Glycine- = Cu2Glycine+3 + log_k 15.64 + delta_h 0 kcal Cu+2 + Salicylate-2 = CuSalicylate - log_k 10.64 - delta_h 0 kcal -2Cu+2 + Salicylate-2 = Cu2Salicylate+2 - log_k 16.94 - delta_h 0 kcal + log_k 10.64 + delta_h 0 kcal +2 Cu+2 + Salicylate-2 = Cu2Salicylate+2 + log_k 16.94 + delta_h 0 kcal Cu+2 + Glutamate-2 = CuGlutamate - log_k 8.33 - delta_h 0 kcal -2Cu+2 + Glutamate-2 = Cu2Glutamate+2 - log_k 14.84 - delta_h 0 kcal -2Cu+2 + Phthalate-2 = Cu2Phthalate+2 - log_k 5.3 - delta_h 0 kcal + log_k 8.33 + delta_h 0 kcal +2 Cu+2 + Glutamate-2 = Cu2Glutamate+2 + log_k 14.84 + delta_h 0 kcal +2 Cu+2 + Phthalate-2 = Cu2Phthalate+2 + log_k 5.3 + delta_h 0 kcal Cu+2 + CO3-2 = CuCO3 - log_k 6.73 - delta_h 0 kcal -Cu+2 + 2CO3-2 = Cu(CO3)2-2 - log_k 9.83 - delta_h 0 kcal + log_k 6.73 + delta_h 0 kcal +Cu+2 + 2 CO3-2 = Cu(CO3)2-2 + log_k 9.83 + delta_h 0 kcal Cu+2 + Cl- = CuCl+ - log_k 0.43 - delta_h 8.65 kcal - -gamma 4 0 -Cu+2 + 2Cl- = CuCl2 - log_k 0.16 - delta_h 10.56 kcal -Cu+2 + 3Cl- = CuCl3- - log_k -2.29 - delta_h 13.69 kcal - -gamma 4 0 -Cu+2 + 4Cl- = CuCl4-2 - log_k -4.59 - delta_h 7.78 kcal - -gamma 5 0 + log_k 0.43 + delta_h 8.65 kcal + -gamma 4 0 +Cu+2 + 2 Cl- = CuCl2 + log_k 0.16 + delta_h 10.56 kcal +Cu+2 + 3 Cl- = CuCl3- + log_k -2.29 + delta_h 13.69 kcal + -gamma 4 0 +Cu+2 + 4 Cl- = CuCl4-2 + log_k -4.59 + delta_h 7.78 kcal + -gamma 5 0 Cu+2 + F- = CuF+ - log_k 1.26 - delta_h 1.62 kcal + log_k 1.26 + delta_h 1.62 kcal Cu+2 + H2O = CuOH+ + H+ - log_k -8 - delta_h 0 kcal - -gamma 4 0 -Cu+2 + 2H2O = Cu(OH)2 + 2H+ - log_k -13.68 - delta_h 0 kcal -Cu+2 + 3H2O = Cu(OH)3- + 3H+ - log_k -26.899 - delta_h 0 kcal -Cu+2 + 4H2O = Cu(OH)4-2 + 4H+ - log_k -39.6 - delta_h 0 kcal -2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ - log_k -10.359 - delta_h 17.539 kcal - -analytical 2.497 0.0 -3833.0 + log_k -8 + delta_h 0 kcal + -gamma 4 0 +Cu+2 + 2 H2O = Cu(OH)2 + 2 H+ + log_k -13.68 + delta_h 0 kcal +Cu+2 + 3 H2O = Cu(OH)3- + 3 H+ + log_k -26.899 + delta_h 0 kcal +Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+ + log_k -39.6 + delta_h 0 kcal +2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+ + log_k -10.359 + delta_h 17.539 kcal + -analytical 2.497 0 -3833 Cu+2 + SO4-2 = CuSO4 - log_k 2.31 - delta_h 1.22 kcal -Cu+2 + 3HS- = Cu(HS)3- - log_k 25.899 - delta_h 0 kcal + log_k 2.31 + delta_h 1.22 kcal +Cu+2 + 3 HS- = Cu(HS)3- + log_k 25.899 + delta_h 0 kcal Cu+2 + CO3-2 + H+ = CuHCO3+ - log_k 13 - delta_h 0 kcal + log_k 13 + delta_h 0 kcal Zn+2 + Cl- = ZnCl+ - log_k 0.43 - delta_h 7.79 kcal - -gamma 4 0 -Zn+2 + 2Cl- = ZnCl2 - log_k 0.45 - delta_h 8.5 kcal -Zn+2 + 3Cl- = ZnCl3- - log_k 0.5 - delta_h 9.56 kcal - -gamma 4 0 -Zn+2 + 4Cl- = ZnCl4-2 - log_k 0.199 - delta_h 10.96 kcal - -gamma 5 0 + log_k 0.43 + delta_h 7.79 kcal + -gamma 4 0 +Zn+2 + 2 Cl- = ZnCl2 + log_k 0.45 + delta_h 8.5 kcal +Zn+2 + 3 Cl- = ZnCl3- + log_k 0.5 + delta_h 9.56 kcal + -gamma 4 0 +Zn+2 + 4 Cl- = ZnCl4-2 + log_k 0.199 + delta_h 10.96 kcal + -gamma 5 0 Zn+2 + F- = ZnF+ - log_k 1.15 - delta_h 2.22 kcal + log_k 1.15 + delta_h 2.22 kcal Zn+2 + H2O = ZnOH+ + H+ - log_k -8.96 - delta_h 13.399 kcal -Zn+2 + 2H2O = Zn(OH)2 + 2H+ - log_k -16.899 - delta_h 0 kcal -Zn+2 + 3H2O = Zn(OH)3- + 3H+ - log_k -28.399 - delta_h 0 kcal -Zn+2 + 4H2O = Zn(OH)4-2 + 4H+ - log_k -41.199 - delta_h 0 kcal + log_k -8.96 + delta_h 13.399 kcal +Zn+2 + 2 H2O = Zn(OH)2 + 2 H+ + log_k -16.899 + delta_h 0 kcal +Zn+2 + 3 H2O = Zn(OH)3- + 3 H+ + log_k -28.399 + delta_h 0 kcal +Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+ + log_k -41.199 + delta_h 0 kcal Zn+2 + H2O + Cl- = ZnOHCl + H+ - log_k -7.48 - delta_h 0 kcal -Zn+2 + 2HS- = Zn(HS)2 - log_k 14.94 - delta_h 0 kcal -Zn+2 + 3HS- = Zn(HS)3- - log_k 16.1 - delta_h 0 kcal + log_k -7.48 + delta_h 0 kcal +Zn+2 + 2 HS- = Zn(HS)2 + log_k 14.94 + delta_h 0 kcal +Zn+2 + 3 HS- = Zn(HS)3- + log_k 16.1 + delta_h 0 kcal Zn+2 + SO4-2 = ZnSO4 - log_k 2.37 - delta_h 1.36 kcal -Zn+2 + 2SO4-2 = Zn(SO4)2-2 - log_k 3.28 - delta_h 0 kcal + log_k 2.37 + delta_h 1.36 kcal +Zn+2 + 2 SO4-2 = Zn(SO4)2-2 + log_k 3.28 + delta_h 0 kcal Zn+2 + Br- = ZnBr+ - log_k -0.58 - delta_h 0 kcal -Zn+2 + 2Br- = ZnBr2 - log_k -0.98 - delta_h 0 kcal + log_k -0.58 + delta_h 0 kcal +Zn+2 + 2 Br- = ZnBr2 + log_k -0.98 + delta_h 0 kcal Zn+2 + I- = ZnI+ - log_k -2.91 - delta_h 0 kcal -Zn+2 + 2I- = ZnI2 - log_k -1.69 - delta_h 0 kcal + log_k -2.91 + delta_h 0 kcal +Zn+2 + 2 I- = ZnI2 + log_k -1.69 + delta_h 0 kcal Zn+2 + CO3-2 + H+ = ZnHCO3+ - log_k 12.4 - delta_h 0 kcal + log_k 12.4 + delta_h 0 kcal Zn+2 + CO3-2 = ZnCO3 - log_k 5.3 - delta_h 0 kcal -Zn+2 + 2CO3-2 = Zn(CO3)2-2 - log_k 9.63 - delta_h 0 kcal + log_k 5.3 + delta_h 0 kcal +Zn+2 + 2 CO3-2 = Zn(CO3)2-2 + log_k 9.63 + delta_h 0 kcal Cd+2 + Cl- = CdCl+ - log_k 1.98 - delta_h 0.59 kcal -Cd+2 + 2Cl- = CdCl2 - log_k 2.6 - delta_h 1.24 kcal -Cd+2 + 3Cl- = CdCl3- - log_k 2.399 - delta_h 3.9 kcal + log_k 1.98 + delta_h 0.59 kcal +Cd+2 + 2 Cl- = CdCl2 + log_k 2.6 + delta_h 1.24 kcal +Cd+2 + 3 Cl- = CdCl3- + log_k 2.399 + delta_h 3.9 kcal Cd+2 + F- = CdF+ - log_k 1.1 - delta_h 0 kcal -Cd+2 + 2F- = CdF2 - log_k 1.5 - delta_h 0 kcal -Cd+2 + 3CO3-2 = Cd(CO3)3-4 - log_k 6.22 - delta_h 0 kcal + log_k 1.1 + delta_h 0 kcal +Cd+2 + 2 F- = CdF2 + log_k 1.5 + delta_h 0 kcal +Cd+2 + 3 CO3-2 = Cd(CO3)3-4 + log_k 6.22 + delta_h 0 kcal Cd+2 + H2O = CdOH+ + H+ - log_k -10.08 - delta_h 13.1 kcal -Cd+2 + 2H2O = Cd(OH)2 + 2H+ - log_k -20.35 - delta_h 0 kcal -Cd+2 + 3H2O = Cd(OH)3- + 3H+ - log_k -33.3 - delta_h 0 kcal -Cd+2 + 4H2O = Cd(OH)4-2 + 4H+ - log_k -47.35 - delta_h 0 kcal -2Cd+2 + H2O = Cd2OH+3 + H+ - log_k -9.39 - delta_h 10.899 kcal + log_k -10.08 + delta_h 13.1 kcal +Cd+2 + 2 H2O = Cd(OH)2 + 2 H+ + log_k -20.35 + delta_h 0 kcal +Cd+2 + 3 H2O = Cd(OH)3- + 3 H+ + log_k -33.3 + delta_h 0 kcal +Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+ + log_k -47.35 + delta_h 0 kcal +2 Cd+2 + H2O = Cd2OH+3 + H+ + log_k -9.39 + delta_h 10.899 kcal Cd+2 + H2O + Cl- = CdOHCl + H+ - log_k -7.404 - delta_h 4.355 kcal + log_k -7.404 + delta_h 4.355 kcal Cd+2 + NO3- = CdNO3+ - log_k 0.399 - delta_h -5.2 kcal + log_k 0.399 + delta_h -5.2 kcal Cd+2 + SO4-2 = CdSO4 - log_k 2.46 - delta_h 1.08 kcal + log_k 2.46 + delta_h 1.08 kcal Cd+2 + HS- = CdHS+ - log_k 10.17 - delta_h 0 kcal -Cd+2 + 2HS- = Cd(HS)2 - log_k 16.53 - delta_h 0 kcal -Cd+2 + 3HS- = Cd(HS)3- - log_k 18.71 - delta_h 0 kcal -Cd+2 + 4HS- = Cd(HS)4-2 - log_k 20.9 - delta_h 0 kcal + log_k 10.17 + delta_h 0 kcal +Cd+2 + 2 HS- = Cd(HS)2 + log_k 16.53 + delta_h 0 kcal +Cd+2 + 3 HS- = Cd(HS)3- + log_k 18.71 + delta_h 0 kcal +Cd+2 + 4 HS- = Cd(HS)4-2 + log_k 20.9 + delta_h 0 kcal Cd+2 + Br- = CdBr+ - log_k 2.17 - delta_h -0.81 kcal -Cd+2 + 2Br- = CdBr2 - log_k 2.899 - delta_h 0 kcal + log_k 2.17 + delta_h -0.81 kcal +Cd+2 + 2 Br- = CdBr2 + log_k 2.899 + delta_h 0 kcal Cd+2 + I- = CdI+ - log_k 2.15 - delta_h -2.37 kcal -Cd+2 + 2I- = CdI2 - log_k 3.59 - delta_h 0 kcal + log_k 2.15 + delta_h -2.37 kcal +Cd+2 + 2 I- = CdI2 + log_k 3.59 + delta_h 0 kcal Cd+2 + CO3-2 + H+ = CdHCO3+ - log_k 12.4 - delta_h 0 kcal + log_k 12.4 + delta_h 0 kcal Cd+2 + CO3-2 = CdCO3 - log_k 5.399 - delta_h 0 kcal -Cd+2 + 2SO4-2 = Cd(SO4)2-2 - log_k 3.5 - delta_h 0 kcal + log_k 5.399 + delta_h 0 kcal +Cd+2 + 2 SO4-2 = Cd(SO4)2-2 + log_k 3.5 + delta_h 0 kcal Pb+2 + Cl- = PbCl+ - log_k 1.6 - delta_h 4.38 kcal -Pb+2 + 2Cl- = PbCl2 - log_k 1.8 - delta_h 1.08 kcal -Pb+2 + 3Cl- = PbCl3- - log_k 1.699 - delta_h 2.17 kcal -Pb+2 + 4Cl- = PbCl4-2 - log_k 1.38 - delta_h 3.53 kcal -Pb+2 + 2CO3-2 = Pb(CO3)2-2 - log_k 10.64 - delta_h 0 kcal + log_k 1.6 + delta_h 4.38 kcal +Pb+2 + 2 Cl- = PbCl2 + log_k 1.8 + delta_h 1.08 kcal +Pb+2 + 3 Cl- = PbCl3- + log_k 1.699 + delta_h 2.17 kcal +Pb+2 + 4 Cl- = PbCl4-2 + log_k 1.38 + delta_h 3.53 kcal +Pb+2 + 2 CO3-2 = Pb(CO3)2-2 + log_k 10.64 + delta_h 0 kcal Pb+2 + F- = PbF+ - log_k 1.25 - delta_h 0 kcal -Pb+2 + 2F- = PbF2 - log_k 2.56 - delta_h 0 kcal -Pb+2 + 3F- = PbF3- - log_k 3.42 - delta_h 0 kcal -Pb+2 + 4F- = PbF4-2 - log_k 3.1 - delta_h 0 kcal + log_k 1.25 + delta_h 0 kcal +Pb+2 + 2 F- = PbF2 + log_k 2.56 + delta_h 0 kcal +Pb+2 + 3 F- = PbF3- + log_k 3.42 + delta_h 0 kcal +Pb+2 + 4 F- = PbF4-2 + log_k 3.1 + delta_h 0 kcal Pb+2 + H2O = PbOH+ + H+ - log_k -7.71 - delta_h 0 kcal -Pb+2 + 2H2O = Pb(OH)2 + 2H+ - log_k -17.12 - delta_h 0 kcal -Pb+2 + 3H2O = Pb(OH)3- + 3H+ - log_k -28.06 - delta_h 0 kcal -2Pb+2 + H2O = Pb2OH+3 + H+ - log_k -6.36 - delta_h 0 kcal + log_k -7.71 + delta_h 0 kcal +Pb+2 + 2 H2O = Pb(OH)2 + 2 H+ + log_k -17.12 + delta_h 0 kcal +Pb+2 + 3 H2O = Pb(OH)3- + 3 H+ + log_k -28.06 + delta_h 0 kcal +2 Pb+2 + H2O = Pb2OH+3 + H+ + log_k -6.36 + delta_h 0 kcal Pb+2 + NO3- = PbNO3+ - log_k 1.17 - delta_h 0 kcal + log_k 1.17 + delta_h 0 kcal Pb+2 + SO4-2 = PbSO4 - log_k 2.75 - delta_h 0 kcal -Pb+2 + 2HS- = Pb(HS)2 - log_k 15.27 - delta_h 0 kcal -Pb+2 + 3HS- = Pb(HS)3- - log_k 16.57 - delta_h 0 kcal -3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ - log_k -23.88 - delta_h 26.5 kcal + log_k 2.75 + delta_h 0 kcal +Pb+2 + 2 HS- = Pb(HS)2 + log_k 15.27 + delta_h 0 kcal +Pb+2 + 3 HS- = Pb(HS)3- + log_k 16.57 + delta_h 0 kcal +3 Pb+2 + 4 H2O = Pb3(OH)4+2 + 4 H+ + log_k -23.88 + delta_h 26.5 kcal Pb+2 + Br- = PbBr+ - log_k 1.77 - delta_h 2.88 kcal -Pb+2 + 2Br- = PbBr2 - log_k 1.44 - delta_h 0 kcal + log_k 1.77 + delta_h 2.88 kcal +Pb+2 + 2 Br- = PbBr2 + log_k 1.44 + delta_h 0 kcal Pb+2 + I- = PbI+ - log_k 1.94 - delta_h 0 kcal -Pb+2 + 2I- = PbI2 - log_k 3.199 - delta_h 0 kcal + log_k 1.94 + delta_h 0 kcal +Pb+2 + 2 I- = PbI2 + log_k 3.199 + delta_h 0 kcal Pb+2 + CO3-2 = PbCO3 - log_k 7.24 - delta_h 0 kcal -Pb+2 + 4H2O = Pb(OH)4-2 + 4H+ - log_k -39.699 - delta_h 0 kcal -Pb+2 + 2SO4-2 = Pb(SO4)2-2 - log_k 3.47 - delta_h 0 kcal + log_k 7.24 + delta_h 0 kcal +Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+ + log_k -39.699 + delta_h 0 kcal +Pb+2 + 2 SO4-2 = Pb(SO4)2-2 + log_k 3.47 + delta_h 0 kcal Pb+2 + CO3-2 + H+ = PbHCO3+ - log_k 13.2 - delta_h 0 kcal + log_k 13.2 + delta_h 0 kcal Ni+2 + Br- = NiBr+ - log_k 0.5 - delta_h 0 kcal + log_k 0.5 + delta_h 0 kcal Ni+2 + Cl- = NiCl+ - log_k 0.399 - delta_h 0 kcal + log_k 0.399 + delta_h 0 kcal Ni+2 + F- = NiF+ - log_k 1.3 - delta_h 0 kcal + log_k 1.3 + delta_h 0 kcal Ni+2 + H2O = NiOH+ + H+ - log_k -9.86 - delta_h 12.42 kcal -Ni+2 + 2H2O = Ni(OH)2 + 2H+ - log_k -19 - delta_h 0 kcal -Ni+2 + 3H2O = Ni(OH)3- + 3H+ - log_k -30 - delta_h 0 kcal + log_k -9.86 + delta_h 12.42 kcal +Ni+2 + 2 H2O = Ni(OH)2 + 2 H+ + log_k -19 + delta_h 0 kcal +Ni+2 + 3 H2O = Ni(OH)3- + 3 H+ + log_k -30 + delta_h 0 kcal Ni+2 + SO4-2 = NiSO4 - log_k 2.29 - delta_h 1.52 kcal -Ni+2 + 2Cl- = NiCl2 - log_k 0.96 - delta_h 0 kcal + log_k 2.29 + delta_h 1.52 kcal +Ni+2 + 2 Cl- = NiCl2 + log_k 0.96 + delta_h 0 kcal Ni+2 + CO3-2 + H+ = NiHCO3+ - log_k 12.47 - delta_h 0 kcal + log_k 12.47 + delta_h 0 kcal Ni+2 + CO3-2 = NiCO3 - log_k 6.87 - delta_h 0 kcal -Ni+2 + 2CO3-2 = Ni(CO3)2-2 - log_k 10.11 - delta_h 0 kcal -Ni+2 + 2SO4-2 = Ni(SO4)2-2 - log_k 1.02 - delta_h 0 kcal + log_k 6.87 + delta_h 0 kcal +Ni+2 + 2 CO3-2 = Ni(CO3)2-2 + log_k 10.11 + delta_h 0 kcal +Ni+2 + 2 SO4-2 = Ni(SO4)2-2 + log_k 1.02 + delta_h 0 kcal Ni+2 + Acetate- = NiAcetate+ - log_k 1.43 - delta_h 0 kcal + log_k 1.43 + delta_h 0 kcal Ni+2 + Glycine- = NiGlycine+ - log_k 6.18 - delta_h 0 kcal -2Ni+2 + Glycine- = Ni2Glycine+3 - log_k 11.13 - delta_h 0 kcal + log_k 6.18 + delta_h 0 kcal +2 Ni+2 + Glycine- = Ni2Glycine+3 + log_k 11.13 + delta_h 0 kcal Ni+2 + Salicylate-2 = NiSalicylate - log_k 6.95 - delta_h 0 kcal -2Ni+2 + Salicylate-2 = Ni2Salicylate+2 - log_k 11.75 - delta_h 0 kcal + log_k 6.95 + delta_h 0 kcal +2 Ni+2 + Salicylate-2 = Ni2Salicylate+2 + log_k 11.75 + delta_h 0 kcal Ni+2 + Glutamate-2 = NiGlutamate - log_k 5.9 - delta_h 0 kcal -2Ni+2 + Glutamate-2 = Ni2Glutamate+2 - log_k 10.34 - delta_h 0 kcal + log_k 5.9 + delta_h 0 kcal +2 Ni+2 + Glutamate-2 = Ni2Glutamate+2 + log_k 10.34 + delta_h 0 kcal Ni+2 + Phthalate-2 = NiPhthalate - log_k 2.95 - delta_h 0 kcal + log_k 2.95 + delta_h 0 kcal Ag+ + Br- = AgBr - log_k 4.24 - delta_h 0 kcal -Ag+ + 2Br- = AgBr2- - log_k 7.28 - delta_h 0 kcal + log_k 4.24 + delta_h 0 kcal +Ag+ + 2 Br- = AgBr2- + log_k 7.28 + delta_h 0 kcal Ag+ + Cl- = AgCl - log_k 3.27 - delta_h -2.68 kcal -Ag+ + 2Cl- = AgCl2- - log_k 5.27 - delta_h -3.93 kcal -Ag+ + 3Cl- = AgCl3-2 - log_k 5.29 - delta_h 0 kcal -Ag+ + 4Cl- = AgCl4-3 - log_k 5.51 - delta_h 0 kcal + log_k 3.27 + delta_h -2.68 kcal +Ag+ + 2 Cl- = AgCl2- + log_k 5.27 + delta_h -3.93 kcal +Ag+ + 3 Cl- = AgCl3-2 + log_k 5.29 + delta_h 0 kcal +Ag+ + 4 Cl- = AgCl4-3 + log_k 5.51 + delta_h 0 kcal Ag+ + F- = AgF - log_k 0.36 - delta_h -2.83 kcal + log_k 0.36 + delta_h -2.83 kcal Ag+ + HS- = AgHS - log_k 14.05 - delta_h 0 kcal -Ag+ + 2HS- = Ag(HS)2- - log_k 18.45 - delta_h 0 kcal + log_k 14.05 + delta_h 0 kcal +Ag+ + 2 HS- = Ag(HS)2- + log_k 18.45 + delta_h 0 kcal Ag+ + I- = AgI - log_k 6.6 - delta_h 0 kcal -Ag+ + 2I- = AgI2- - log_k 10.68 - delta_h 0 kcal + log_k 6.6 + delta_h 0 kcal +Ag+ + 2 I- = AgI2- + log_k 10.68 + delta_h 0 kcal Ag+ + H2O = AgOH + H+ - log_k -12 - delta_h 0 kcal -Ag+ + 2H2O = Ag(OH)2- + 2H+ - log_k -24 - delta_h 0 kcal + log_k -12 + delta_h 0 kcal +Ag+ + 2 H2O = Ag(OH)2- + 2 H+ + log_k -24 + delta_h 0 kcal Ag+ + SO4-2 = AgSO4- - log_k 1.29 - delta_h 1.49 kcal + log_k 1.29 + delta_h 1.49 kcal Ag+ + NO3- = AgNO3 - log_k -0.29 - delta_h 0 kcal -Ag+ + 2NO2- = Ag(NO2)2- - log_k 2.22 - delta_h 0 kcal -Ag+ + 3Br- = AgBr3-2 - log_k 8.71 - delta_h 0 kcal -Ag+ + 3I- = AgI3-2 - log_k 13.37 - delta_h -27.03 kcal -Ag+ + 4I- = AgI4-3 - log_k 14.08 - delta_h 0 kcal -Ag+ + 2HS- = Ag(S4)2-3 + 2H+ - log_k 0.991 - delta_h 0 kcal - -gamma 22 0 + log_k -0.29 + delta_h 0 kcal +Ag+ + 2 NO2- = Ag(NO2)2- + log_k 2.22 + delta_h 0 kcal +Ag+ + 3 Br- = AgBr3-2 + log_k 8.71 + delta_h 0 kcal +Ag+ + 3 I- = AgI3-2 + log_k 13.37 + delta_h -27.03 kcal +Ag+ + 4 I- = AgI4-3 + log_k 14.08 + delta_h 0 kcal +Ag+ + 2 HS- = Ag(S4)2-3 + 2 H+ + log_k 0.991 + delta_h 0 kcal + -gamma 22 0 -no_check -mass_balance Ag(S(-2)4)2 -Ag+ + 2HS- = AgS4S5-3 + 2H+ - log_k 0.68 - delta_h 0 kcal - -gamma 24 0 +Ag+ + 2 HS- = AgS4S5-3 + 2 H+ + log_k 0.68 + delta_h 0 kcal + -gamma 24 0 -no_check -mass_balance AgS(-2)4S(-2)5 -Ag+ + 2HS- = Ag(HS)S4-2 + H+ - log_k 10.431 - delta_h 0 kcal - -gamma 15 0 +Ag+ + 2 HS- = Ag(HS)S4-2 + H+ + log_k 10.431 + delta_h 0 kcal + -gamma 15 0 -no_check -mass_balance Ag(HS(-2))S(-2)4 H3AsO3 = H2AsO3- + H+ - log_k -9.228 - delta_h 6.56 kcal -H3AsO3 = HAsO3-2 + 2H+ - log_k -21.33 - delta_h 14.199 kcal -H3AsO3 = AsO3-3 + 3H+ - log_k -34.744 - delta_h 20.25 kcal + log_k -9.228 + delta_h 6.56 kcal +H3AsO3 = HAsO3-2 + 2 H+ + log_k -21.33 + delta_h 14.199 kcal +H3AsO3 = AsO3-3 + 3 H+ + log_k -34.744 + delta_h 20.25 kcal H3AsO3 + H+ = H4AsO3+ - log_k -0.305 - delta_h 0 kcal + log_k -0.305 + delta_h 0 kcal H3AsO4 = H2AsO4- + H+ - log_k -2.243 - delta_h -1.69 kcal -H3AsO4 = HAsO4-2 + 2H+ - log_k -9.001 - delta_h -0.92 kcal -H3AsO4 = AsO4-3 + 3H+ - log_k -20.597 - delta_h 3.43 kcal + log_k -2.243 + delta_h -1.69 kcal +H3AsO4 = HAsO4-2 + 2 H+ + log_k -9.001 + delta_h -0.92 kcal +H3AsO4 = AsO4-3 + 3 H+ + log_k -20.597 + delta_h 3.43 kcal Sb(OH)3 = HSbO2 + H2O - log_k -0.0073 - delta_h -0.015 kcal -Sb(OH)3 + F- + H+ = SbOF + 2H2O - log_k 6.1864 - delta_h 0 kcal + log_k -0.0073 + delta_h -0.015 kcal +Sb(OH)3 + F- + H+ = SbOF + 2 H2O + log_k 6.1864 + delta_h 0 kcal Sb(OH)3 + F- + H+ = Sb(OH)2F + H2O - log_k 6.1937 - delta_h 0 kcal -Sb(OH)3 + H+ = SbO+ + 2H2O - log_k 0.9228 - delta_h 1.97 kcal + log_k 6.1937 + delta_h 0 kcal +Sb(OH)3 + H+ = SbO+ + 2 H2O + log_k 0.9228 + delta_h 1.97 kcal Sb(OH)3 = SbO2- + H2O + H+ - log_k -11.8011 - delta_h 16.775 kcal + log_k -11.8011 + delta_h 16.775 kcal Sb(OH)3 + H+ = Sb(OH)2+ + H2O - log_k 1.3853 - delta_h 0 kcal -2Sb(OH)3 + 4HS- + 2H+ = Sb2S4-2 + 6H2O - log_k 49.3005 - delta_h -75.68 kcal -Sb(OH)6- = SbO3- + 3H2O - log_k 2.9319 - delta_h 0 kcal -Sb(OH)6- + 2H+ = SbO2+ + 4H2O - log_k 2.3895 - delta_h 0 kcal + log_k 1.3853 + delta_h 0 kcal +2 Sb(OH)3 + 4 HS- + 2 H+ = Sb2S4-2 + 6 H2O + log_k 49.3005 + delta_h -75.68 kcal +Sb(OH)6- = SbO3- + 3 H2O + log_k 2.9319 + delta_h 0 kcal +Sb(OH)6- + 2 H+ = SbO2+ + 4 H2O + log_k 2.3895 + delta_h 0 kcal Sb(OH)3 + H2O = Sb(OH)4- + H+ - log_k -12.0429 - delta_h 16.695 kcal + log_k -12.0429 + delta_h 16.695 kcal CO3-2 + H+ = HCO3- - log_k 10.33 - delta_h -3.617 kcal - -gamma 5.4 0 - -analytical -6.498 0.02379 2902.39 -CO3-2 + 2H+ = H2CO3 - log_k 16.681 - delta_h -2.247 kcal + log_k 10.33 + delta_h -3.617 kcal + -gamma 5.4 0 + -analytical -6.498 0.02379 2902.39 +CO3-2 + 2 H+ = H2CO3 + log_k 16.681 + delta_h -2.247 kcal SO4-2 + H+ = HSO4- - log_k 1.987 - delta_h 4.91 kcal - -gamma 4.5 0 - -analytical -5.3505 0.0183412 557.2461 + log_k 1.987 + delta_h 4.91 kcal + -gamma 4.5 0 + -analytical -5.3505 0.0183412 557.2461 F- + H+ = HF - log_k 3.169 - delta_h 3.46 kcal -2F- + H+ = HF2- - log_k 3.749 - delta_h 4.55 kcal - -gamma 3.5 0 -2F- + 2H+ = H2F2 - log_k 6.768 - delta_h 0 kcal + log_k 3.169 + delta_h 3.46 kcal +2 F- + H+ = HF2- + log_k 3.749 + delta_h 4.55 kcal + -gamma 3.5 0 +2 F- + 2 H+ = H2F2 + log_k 6.768 + delta_h 0 kcal PO4-3 + H+ = HPO4-2 - log_k 12.346 - delta_h -3.53 kcal - -gamma 5 0 -PO4-3 + 2H+ = H2PO4- - log_k 19.553 - delta_h -4.52 kcal - -gamma 5.4 0 -PO4-3 + 3H+ = H3PO4 - log_k 21.7 - delta_h 0 kcal + log_k 12.346 + delta_h -3.53 kcal + -gamma 5 0 +PO4-3 + 2 H+ = H2PO4- + log_k 19.553 + delta_h -4.52 kcal + -gamma 5.4 0 +PO4-3 + 3 H+ = H3PO4 + log_k 21.7 + delta_h 0 kcal HS- + H+ = H2S - log_k 6.994 - delta_h -5.3 kcal - -analytical -11.17 0.02386 3279.0 + log_k 6.994 + delta_h -5.3 kcal + -analytical -11.17 0.02386 3279 HS- = S-2 + H+ - log_k -12.918 - delta_h 12.1 kcal - -gamma 5 0 + log_k -12.918 + delta_h 12.1 kcal + -gamma 5 0 U+4 + H2O = UOH+3 + H+ - log_k -0.656 - delta_h 11.715 kcal - -analytical -9.16 0.0285 -U+4 + 2H2O = U(OH)2+2 + 2H+ - log_k -2.27 - delta_h 17.73 kcal -U+4 + 3H2O = U(OH)3+ + 3H+ - log_k -4.935 - delta_h 22.645 kcal -U+4 + 4H2O = U(OH)4 + 4H+ - log_k -8.498 - delta_h 24.76 kcal -U+4 + 5H2O = U(OH)5- + 5H+ - log_k -13.12 - delta_h 27.575 kcal -6U+4 + 15H2O = U6(OH)15+9 + 15H+ - log_k -17.229 - delta_h 0 kcal + log_k -0.656 + delta_h 11.715 kcal + -analytical -9.16 0.0285 +U+4 + 2 H2O = U(OH)2+2 + 2 H+ + log_k -2.27 + delta_h 17.73 kcal +U+4 + 3 H2O = U(OH)3+ + 3 H+ + log_k -4.935 + delta_h 22.645 kcal +U+4 + 4 H2O = U(OH)4 + 4 H+ + log_k -8.498 + delta_h 24.76 kcal +U+4 + 5 H2O = U(OH)5- + 5 H+ + log_k -13.12 + delta_h 27.575 kcal +6 U+4 + 15 H2O = U6(OH)15+9 + 15 H+ + log_k -17.229 + delta_h 0 kcal U+4 + F- = UF+3 - log_k 8.659 - delta_h 5.05 kcal -U+4 + 2F- = UF2+2 - log_k 14.457 - delta_h 7.2 kcal -U+4 + 3F- = UF3+ - log_k 19.115 - delta_h 7.15 kcal -U+4 + 4F- = UF4 - log_k 23.64 - delta_h 4.6 kcal -U+4 + 5F- = UF5- - log_k 25.238 - delta_h 4.85 kcal -U+4 + 6F- = UF6-2 - log_k 27.718 - delta_h 3.3 kcal + log_k 8.659 + delta_h 5.05 kcal +U+4 + 2 F- = UF2+2 + log_k 14.457 + delta_h 7.2 kcal +U+4 + 3 F- = UF3+ + log_k 19.115 + delta_h 7.15 kcal +U+4 + 4 F- = UF4 + log_k 23.64 + delta_h 4.6 kcal +U+4 + 5 F- = UF5- + log_k 25.238 + delta_h 4.85 kcal +U+4 + 6 F- = UF6-2 + log_k 27.718 + delta_h 3.3 kcal U+4 + Cl- = UCl+3 - log_k 1.338 - delta_h 9.933 kcal + log_k 1.338 + delta_h 9.933 kcal U+4 + SO4-2 = USO4+2 - log_k 5.461 - delta_h 3.7 kcal -U+4 + 2SO4-2 = U(SO4)2 - log_k 9.749 - delta_h 7.6 kcal + log_k 5.461 + delta_h 3.7 kcal +U+4 + 2 SO4-2 = U(SO4)2 + log_k 9.749 + delta_h 7.6 kcal U+4 + PO4-3 + H+ = UHPO4+2 - log_k 24.443 - delta_h 7.5 kcal -U+4 + 2PO4-3 + 2H+ = U(HPO4)2 - log_k 46.833 - delta_h 1.7 kcal -U+4 + 3PO4-3 + 3H+ = U(HPO4)3-2 - log_k 67.564 - delta_h -7.8 kcal -U+4 + 4PO4-3 + 4H+ = U(HPO4)4-4 - log_k 88.483 - delta_h -26.5 kcal + log_k 24.443 + delta_h 7.5 kcal +U+4 + 2 PO4-3 + 2 H+ = U(HPO4)2 + log_k 46.833 + delta_h 1.7 kcal +U+4 + 3 PO4-3 + 3 H+ = U(HPO4)3-2 + log_k 67.564 + delta_h -7.8 kcal +U+4 + 4 PO4-3 + 4 H+ = U(HPO4)4-4 + log_k 88.483 + delta_h -26.5 kcal UO2+2 + H2O = UO2OH+ + H+ - log_k -5.09 - delta_h 10.216 kcal -2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+ - log_k -5.645 - delta_h 10.23 kcal -3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+ - log_k -15.593 - delta_h 25.075 kcal + log_k -5.09 + delta_h 10.216 kcal +2 UO2+2 + 2 H2O = (UO2)2(OH)2+2 + 2 H+ + log_k -5.645 + delta_h 10.23 kcal +3 UO2+2 + 5 H2O = (UO2)3(OH)5+ + 5 H+ + log_k -15.593 + delta_h 25.075 kcal UO2+2 + CO3-2 = UO2CO3 - log_k 10.071 - delta_h 0.84 kcal - -analytical -9.56 0.03434 2809.0 -UO2+2 + 2CO3-2 = UO2(CO3)2-2 - log_k 17.008 - delta_h 3.48 kcal - -analytical 14.14 0.0096 -UO2+2 + 3CO3-2 = UO2(CO3)3-4 - log_k 21.384 - delta_h -8.78 kcal + log_k 10.071 + delta_h 0.84 kcal + -analytical -9.56 0.03434 2809 +UO2+2 + 2 CO3-2 = UO2(CO3)2-2 + log_k 17.008 + delta_h 3.48 kcal + -analytical 14.14 0.0096 +UO2+2 + 3 CO3-2 = UO2(CO3)3-4 + log_k 21.384 + delta_h -8.78 kcal UO2+2 + F- = UO2F+ - log_k 5.105 - delta_h -0.45 kcal -UO2+2 + 2F- = UO2F2 - log_k 8.92 - delta_h -0.9 kcal -UO2+2 + 3F- = UO2F3- - log_k 11.364 - delta_h -0.85 kcal -UO2+2 + 4F- = UO2F4-2 - log_k 12.607 - delta_h -1.1 kcal + log_k 5.105 + delta_h -0.45 kcal +UO2+2 + 2 F- = UO2F2 + log_k 8.92 + delta_h -0.9 kcal +UO2+2 + 3 F- = UO2F3- + log_k 11.364 + delta_h -0.85 kcal +UO2+2 + 4 F- = UO2F4-2 + log_k 12.607 + delta_h -1.1 kcal UO2+2 + Cl- = UO2Cl+ - log_k 0.22 - delta_h 1.233 kcal + log_k 0.22 + delta_h 1.233 kcal UO2+2 + SO4-2 = UO2SO4 - log_k 2.709 - delta_h 5.1 kcal -# Minteq a_e has more constants than phreeqc, can not use + log_k 2.709 + delta_h 5.1 kcal +# Minteq a_e has more constants than phreeqc, can not use # -analytical 11.384 -0.07088 0.0 0.0 1.40277E-4 -UO2+2 + 2SO4-2 = UO2(SO4)2-2 - log_k 4.183 - delta_h 6.1 kcal -# Minteq a_e has more constants than phreeqc, can not use +UO2+2 + 2 SO4-2 = UO2(SO4)2-2 + log_k 4.183 + delta_h 6.1 kcal +# Minteq a_e has more constants than phreeqc, can not use # -analytical 12.130 -0.068297 0.0 0.0 1.3987E-04 UO2+2 + PO4-3 + H+ = UO2HPO4 - log_k 20.814 - delta_h -2.1 kcal -UO2+2 + 2PO4-3 + 2H+ = UO2(HPO4)2-2 - log_k 42.988 + log_k 20.814 + delta_h -2.1 kcal +UO2+2 + 2 PO4-3 + 2 H+ = UO2(HPO4)2-2 + log_k 42.988 delta_h -11.399 kcal -UO2+2 + PO4-3 + 2H+ = UO2H2PO4+ - log_k 22.643 - delta_h -3.7 kcal -UO2+2 + 2PO4-3 + 4H+ = UO2(H2PO4)2 - log_k 44.7 - delta_h -16.5 kcal -UO2+2 + 3PO4-3 + 6H+ = UO2(H2PO4)3- - log_k 66.245 - delta_h -28.6 kcal +UO2+2 + PO4-3 + 2 H+ = UO2H2PO4+ + log_k 22.643 + delta_h -3.7 kcal +UO2+2 + 2 PO4-3 + 4 H+ = UO2(H2PO4)2 + log_k 44.7 + delta_h -16.5 kcal +UO2+2 + 3 PO4-3 + 6 H+ = UO2(H2PO4)3- + log_k 66.245 + delta_h -28.6 kcal UO2+2 + H4SiO4 = UO2H3SiO4+ + H+ - log_k -2.4 - delta_h 0 kcal -HS- = S2-2 + H+ - log_k -14.528 - delta_h 11.4 kcal + log_k -2.4 + delta_h 0 kcal +HS- = S2-2 + H+ + log_k -14.528 + delta_h 11.4 kcal -no_check -mass_balance S(-2)2 -HS- = S3-2 + H+ - log_k -13.282 - delta_h 10.4 kcal +HS- = S3-2 + H+ + log_k -13.282 + delta_h 10.4 kcal -no_check -mass_balance S(-2)3 -HS- = S4-2 + H+ - log_k -9.829 - delta_h 9.7 kcal +HS- = S4-2 + H+ + log_k -9.829 + delta_h 9.7 kcal -no_check -mass_balance S(-2)4 -HS- = S5-2 + H+ - log_k -9.595 - delta_h 9.3 kcal +HS- = S5-2 + H+ + log_k -9.595 + delta_h 9.3 kcal -no_check -mass_balance S(-2)5 -HS- = S6-2 + H+ - log_k -9.881 - delta_h 0 kcal +HS- = S6-2 + H+ + log_k -9.881 + delta_h 0 kcal -no_check -mass_balance S(-2)6 V+2 + H2O = VOH+ + H+ - log_k -5.64 - delta_h 0 kcal + log_k -5.64 + delta_h 0 kcal V+3 + H2O = VOH+2 + H+ - log_k -2.3 - delta_h 9.35 kcal -V+3 + 2H2O = V(OH)2+ + 2H+ - log_k -5.83 - delta_h 0 kcal -V+3 + 3H2O = V(OH)3 + 3H+ - log_k -11.02 - delta_h 0 kcal + log_k -2.3 + delta_h 9.35 kcal +V+3 + 2 H2O = V(OH)2+ + 2 H+ + log_k -5.83 + delta_h 0 kcal +V+3 + 3 H2O = V(OH)3 + 3 H+ + log_k -11.02 + delta_h 0 kcal V+3 + SO4-2 = VSO4+ - log_k 1.44 - delta_h 0 kcal -2V+3 + 3H2O = V2(OH)3+3 + 3H+ - log_k -7.5 - delta_h 0 kcal -2V+3 + 2H2O = V2(OH)2+4 + 2H+ - log_k -3.75 - delta_h 0 kcal -VO+2 + 2H2O = V(OH)3+ + H+ - log_k -5.67 - delta_h 0 kcal -2VO+2 + 2H2O = H2V2O4+2 + 2H+ - log_k -6.44 - delta_h 0 kcal + log_k 1.44 + delta_h 0 kcal +2 V+3 + 3 H2O = V2(OH)3+3 + 3 H+ + log_k -7.5 + delta_h 0 kcal +2 V+3 + 2 H2O = V2(OH)2+4 + 2 H+ + log_k -3.75 + delta_h 0 kcal +VO+2 + 2 H2O = V(OH)3+ + H+ + log_k -5.67 + delta_h 0 kcal +2 VO+2 + 2 H2O = H2V2O4+2 + 2 H+ + log_k -6.44 + delta_h 0 kcal VO+2 + F- = VOF+ - log_k 3.34 - delta_h 1.9 kcal -VO+2 + 2F- = VOF2 - log_k 5.74 - delta_h 3.5 kcal -VO+2 + 3F- = VOF3- - log_k 7.3 - delta_h 4.9 kcal -VO+2 + 4F- = VOF4-2 - log_k 8.11 - delta_h 6.4 kcal + log_k 3.34 + delta_h 1.9 kcal +VO+2 + 2 F- = VOF2 + log_k 5.74 + delta_h 3.5 kcal +VO+2 + 3 F- = VOF3- + log_k 7.3 + delta_h 4.9 kcal +VO+2 + 4 F- = VOF4-2 + log_k 8.11 + delta_h 6.4 kcal VO+2 + SO4-2 = VOSO4 - log_k 2.45 - delta_h 3.72 kcal + log_k 2.45 + delta_h 3.72 kcal VO+2 + Cl- = VOCl+ - log_k 0.02 - delta_h 0 kcal -VO2+ + 2H2O = H3VO4 + H+ - log_k -3.3 - delta_h 10.63 kcal -VO2+ + 2H2O = H2VO4- + 2H+ - log_k -7.09 - delta_h 11.33 kcal -VO2+ + 2H2O = HVO4-2 + 3H+ - log_k -15.15 - delta_h 14.93 kcal -VO2+ + 2H2O = VO4-3 + 4H+ - log_k -28.4 - delta_h 19.53 kcal -2VO2+ + 3H2O = V2O7-4 + 6H+ - log_k -29.08 - delta_h 0 kcal -2VO2+ + 3H2O = HV2O7-3 + 5H+ - log_k -16.32 - delta_h 0 kcal -2VO2+ + 3H2O = H3V2O7- + 3H+ - log_k -3.79 - delta_h 0 kcal -3VO2+ + 3H2O = V3O9-3 + 6H+ - log_k -15.88 - delta_h 0 kcal -4VO2+ + 4H2O = V4O12-4 + 8H+ - log_k -20.79 - delta_h 0 kcal -10VO2+ + 8H2O = V10O28-6 + 16H+ - log_k -17.53 - delta_h 0 kcal -10VO2+ + 8H2O = HV10O28-5 + 15H+ - log_k -11.35 - delta_h 21.52 kcal -10VO2+ + 8H2O = H2V10O28-4 + 14H+ - log_k -7.71 - delta_h 0 kcal + log_k 0.02 + delta_h 0 kcal +VO2+ + 2 H2O = H3VO4 + H+ + log_k -3.3 + delta_h 10.63 kcal +VO2+ + 2 H2O = H2VO4- + 2 H+ + log_k -7.09 + delta_h 11.33 kcal +VO2+ + 2 H2O = HVO4-2 + 3 H+ + log_k -15.15 + delta_h 14.93 kcal +VO2+ + 2 H2O = VO4-3 + 4 H+ + log_k -28.4 + delta_h 19.53 kcal +2 VO2+ + 3 H2O = V2O7-4 + 6 H+ + log_k -29.08 + delta_h 0 kcal +2 VO2+ + 3 H2O = HV2O7-3 + 5 H+ + log_k -16.32 + delta_h 0 kcal +2 VO2+ + 3 H2O = H3V2O7- + 3 H+ + log_k -3.79 + delta_h 0 kcal +3 VO2+ + 3 H2O = V3O9-3 + 6 H+ + log_k -15.88 + delta_h 0 kcal +4 VO2+ + 4 H2O = V4O12-4 + 8 H+ + log_k -20.79 + delta_h 0 kcal +10 VO2+ + 8 H2O = V10O28-6 + 16 H+ + log_k -17.53 + delta_h 0 kcal +10 VO2+ + 8 H2O = HV10O28-5 + 15 H+ + log_k -11.35 + delta_h 21.52 kcal +10 VO2+ + 8 H2O = H2V10O28-4 + 14 H+ + log_k -7.71 + delta_h 0 kcal VO2+ + F- = VO2F - log_k 3.12 - delta_h 0 kcal -VO2+ + 2F- = VO2F2- - log_k 5.67 - delta_h 0 kcal -VO2+ + 3F- = VO2F3-2 - log_k 6.97 - delta_h 0 kcal -VO2+ + 4F- = VO2F4-3 - log_k 7.07 - delta_h 0 kcal + log_k 3.12 + delta_h 0 kcal +VO2+ + 2 F- = VO2F2- + log_k 5.67 + delta_h 0 kcal +VO2+ + 3 F- = VO2F3-2 + log_k 6.97 + delta_h 0 kcal +VO2+ + 4 F- = VO2F4-3 + log_k 7.07 + delta_h 0 kcal VO2+ + SO4-2 = VO2SO4- - log_k 1.71 - delta_h 0 kcal + log_k 1.71 + delta_h 0 kcal VO2+ + NO3- = VO2NO3 - log_k -0.43 - delta_h 0 kcal + log_k -0.43 + delta_h 0 kcal Tl+ + H2O = TlOH + H+ - log_k -13.1717 - delta_h 13.935 kcal + log_k -13.1717 + delta_h 13.935 kcal Tl+ + F- = TlF - log_k -0.4251 - delta_h 0 kcal + log_k -0.4251 + delta_h 0 kcal Tl+ + Cl- = TlCl - log_k 0.6824 - delta_h -1.147 kcal -Tl+ + 2Cl- = TlCl2- - log_k 0.2434 - delta_h 0 kcal + log_k 0.6824 + delta_h -1.147 kcal +Tl+ + 2 Cl- = TlCl2- + log_k 0.2434 + delta_h 0 kcal Tl+ + Br- = TlBr - log_k 0.9477 - delta_h -2.461 kcal -Tl+ + 2Br- = TlBr2- - log_k 0.9719 - delta_h 2.998 kcal + log_k 0.9477 + delta_h -2.461 kcal +Tl+ + 2 Br- = TlBr2- + log_k 0.9719 + delta_h 2.998 kcal Tl+ + Br- + Cl- = TlBrCl- - log_k 0.8165 - delta_h 0 kcal + log_k 0.8165 + delta_h 0 kcal Tl+ + I- = TlI - log_k 1.4279 - delta_h 0 kcal -Tl+ + 2I- = TlI2- - log_k 1.8588 - delta_h 0 kcal + log_k 1.4279 + delta_h 0 kcal +Tl+ + 2 I- = TlI2- + log_k 1.8588 + delta_h 0 kcal Tl+ + I- + Br- = TlIBr- - log_k 2.185 - delta_h 0 kcal + log_k 2.185 + delta_h 0 kcal Tl+ + SO4-2 = TlSO4- - log_k 1.3853 - delta_h -0.22 kcal + log_k 1.3853 + delta_h -0.22 kcal Tl+ + NO3- = TlNO3 - log_k 0.3665 - delta_h -0.65 kcal + log_k 0.3665 + delta_h -0.65 kcal Tl+ + NO2- = TlNO2 - log_k 0.9969 - delta_h 0 kcal + log_k 0.9969 + delta_h 0 kcal Tl+ + HS- = TlHS - log_k 1.8178 - delta_h 0 kcal -2Tl+ + HS- = Tl2HS+ - log_k 7.6979 - delta_h 0 kcal -2Tl+ + 3HS- + H2O = Tl2OH(HS)3-2 + H+ - log_k 1.0044 - delta_h 0 kcal -2Tl+ + 2HS- + 2H2O = Tl2(OH)2(HS)2-2 + 2H+ - log_k -11.0681 - delta_h 0 kcal -Tl(OH)3 + 3H+ = Tl+3 + 3H2O - log_k 4.7424 - delta_h 0 kcal -Tl(OH)3 + 2H+ = TlOH+2 + 2H2O - log_k 3.577 - delta_h 0 kcal + log_k 1.8178 + delta_h 0 kcal +2 Tl+ + HS- = Tl2HS+ + log_k 7.6979 + delta_h 0 kcal +2 Tl+ + 3 HS- + H2O = Tl2OH(HS)3-2 + H+ + log_k 1.0044 + delta_h 0 kcal +2 Tl+ + 2 HS- + 2 H2O = Tl2(OH)2(HS)2-2 + 2 H+ + log_k -11.0681 + delta_h 0 kcal +Tl(OH)3 + 3 H+ = Tl+3 + 3 H2O + log_k 4.7424 + delta_h 0 kcal +Tl(OH)3 + 2 H+ = TlOH+2 + 2 H2O + log_k 3.577 + delta_h 0 kcal Tl(OH)3 + H+ = Tl(OH)2+ + H2O - log_k 2.1183 - delta_h 0 kcal + log_k 2.1183 + delta_h 0 kcal Tl(OH)3 + H2O = Tl(OH)4- + H+ - log_k -10.2545 - delta_h 0 kcal -Tl(OH)3 + Cl- + 3H+ = TlCl+2 + 3H2O - log_k 12.2342 - delta_h 0 kcal -Tl(OH)3 + 2Cl- + 3H+ = TlCl2+ + 3H2O - log_k 18.0402 - delta_h 0 kcal -Tl(OH)3 + 3Cl- + 3H+ = TlCl3 + 3H2O - log_k 21.4273 - delta_h 0 kcal -Tl(OH)3 + 4Cl- + 3H+ = TlCl4- + 3H2O - log_k 24.2281 - delta_h 0 kcal -Tl(OH)3 + Br- + 3H+ = TlBr+2 + 3H2O - log_k 14.2221 - delta_h 0 kcal -Tl(OH)3 + 2Br- + 3H+ = TlBr2+ + 3H2O - log_k 21.5761 - delta_h 0 kcal -Tl(OH)3 + 3Br- + 3H+ = TlBr3 + 3H2O - log_k 27.0244 - delta_h 0 kcal -Tl(OH)3 + 4Br- + 3H+ = TlBr4- + 3H2O - log_k 31.1533 - delta_h 0 kcal -Tl(OH)3 + 4I- + 3H+ = TlI4- + 3H2O - log_k 34.7596 - delta_h 0 kcal -Tl(OH)3 + NO3- + 3H+ = TlNO3+2 + 3H2O - log_k 7.0073 - delta_h 0 kcal -Tl(OH)3 + Cl- + 2H+ = TlOHCl+ + 2H2O - log_k 10.629 - delta_h 0 kcal + log_k -10.2545 + delta_h 0 kcal +Tl(OH)3 + Cl- + 3 H+ = TlCl+2 + 3 H2O + log_k 12.2342 + delta_h 0 kcal +Tl(OH)3 + 2 Cl- + 3 H+ = TlCl2+ + 3 H2O + log_k 18.0402 + delta_h 0 kcal +Tl(OH)3 + 3 Cl- + 3 H+ = TlCl3 + 3 H2O + log_k 21.4273 + delta_h 0 kcal +Tl(OH)3 + 4 Cl- + 3 H+ = TlCl4- + 3 H2O + log_k 24.2281 + delta_h 0 kcal +Tl(OH)3 + Br- + 3 H+ = TlBr+2 + 3 H2O + log_k 14.2221 + delta_h 0 kcal +Tl(OH)3 + 2 Br- + 3 H+ = TlBr2+ + 3 H2O + log_k 21.5761 + delta_h 0 kcal +Tl(OH)3 + 3 Br- + 3 H+ = TlBr3 + 3 H2O + log_k 27.0244 + delta_h 0 kcal +Tl(OH)3 + 4 Br- + 3 H+ = TlBr4- + 3 H2O + log_k 31.1533 + delta_h 0 kcal +Tl(OH)3 + 4 I- + 3 H+ = TlI4- + 3 H2O + log_k 34.7596 + delta_h 0 kcal +Tl(OH)3 + NO3- + 3 H+ = TlNO3+2 + 3 H2O + log_k 7.0073 + delta_h 0 kcal +Tl(OH)3 + Cl- + 2 H+ = TlOHCl+ + 2 H2O + log_k 10.629 + delta_h 0 kcal HSe- = Se-2 + H+ - log_k -14.9529 - delta_h 11.5 kcal + log_k -14.9529 + delta_h 11.5 kcal HSe- + H+ = H2Se - log_k 3.8115 - delta_h 0.8 kcal + log_k 3.8115 + delta_h 0.8 kcal HSe- + Mn+2 = MnSe + H+ - log_k -6.7435 - delta_h 0 kcal -HSe- + 2Ag+ = Ag2Se + H+ - log_k 34.0677 - delta_h 0 kcal -2HSe- + Ag+ + H2O = AgOH(Se)2-4 + 3H+ - log_k -18.6237 - delta_h 0 kcal + log_k -6.7435 + delta_h 0 kcal +HSe- + 2 Ag+ = Ag2Se + H+ + log_k 34.0677 + delta_h 0 kcal +2 HSe- + Ag+ + H2O = AgOH(Se)2-4 + 3 H+ + log_k -18.6237 + delta_h 0 kcal HSeO3- = SeO3-2 + H+ - log_k -8.48 - delta_h 1.28 kcal + log_k -8.48 + delta_h 1.28 kcal HSeO3- + H+ = H2SeO3 - log_k 2.65 - delta_h 1.69 kcal + log_k 2.65 + delta_h 1.69 kcal HSeO3- + Fe+3 = FeHSeO3+2 - log_k 3.61 - delta_h 0 kcal + log_k 3.61 + delta_h 0 kcal HSeO3- + Ag+ = AgSeO3- + H+ - log_k -5.5985 - delta_h 0 kcal -2HSeO3- + Ag+ = Ag(SeO3)2-3 + 2H+ - log_k -13.2 - delta_h 0 kcal -2HSeO3- + Cd+2 = Cd(SeO3)2-2 + 2H+ - log_k -11.189 - delta_h 0 kcal + log_k -5.5985 + delta_h 0 kcal +2 HSeO3- + Ag+ = Ag(SeO3)2-3 + 2 H+ + log_k -13.2 + delta_h 0 kcal +2 HSeO3- + Cd+2 = Cd(SeO3)2-2 + 2 H+ + log_k -11.189 + delta_h 0 kcal SeO4-2 + H+ = HSeO4- - log_k 1.9058 - delta_h 4.2 kcal + log_k 1.9058 + delta_h 4.2 kcal SeO4-2 + Mn+2 = MnSeO4 - log_k 2.4188 - delta_h 3.46 kcal + log_k 2.4188 + delta_h 3.46 kcal SeO4-2 + Ni+2 = NiSeO4 - log_k 2.6387 - delta_h 3.5 kcal + log_k 2.6387 + delta_h 3.5 kcal SeO4-2 + Cd+2 = CdSeO4 - log_k 2.2415 - delta_h 0 kcal + log_k 2.2415 + delta_h 0 kcal SeO4-2 + Zn+2 = ZnSeO4 - log_k 2.2019 - delta_h 0 kcal -2SeO4-2 + Zn+2 = Zn(SeO4)2-2 - log_k -0.0704 - delta_h 0 kcal -Hg(OH)2 + 2H+ = Hg+2 + 2H2O - log_k 6.097 - delta_h -11.06 kcal -Hg(OH)2 + Br- + 2H+ = HgBr+ + 2H2O - log_k 15.8347 - delta_h 0 kcal -Hg(OH)2 + 2Br- + 2H+ = HgBr2 + 2H2O - log_k 23.6065 + log_k 2.2019 + delta_h 0 kcal +2 SeO4-2 + Zn+2 = Zn(SeO4)2-2 + log_k -0.0704 + delta_h 0 kcal +Hg(OH)2 + 2 H+ = Hg+2 + 2 H2O + log_k 6.097 + delta_h -11.06 kcal +Hg(OH)2 + Br- + 2 H+ = HgBr+ + 2 H2O + log_k 15.8347 + delta_h 0 kcal +Hg(OH)2 + 2 Br- + 2 H+ = HgBr2 + 2 H2O + log_k 23.6065 delta_h -30.832 kcal -Hg(OH)2 + 2H+ + 3Br- = HgBr3- + 2H2O - log_k 25.7857 - delta_h 0 kcal -Hg(OH)2 + 2H+ + 4Br- = HgBr4-2 + 2H2O - log_k 27.0633 - delta_h 0 kcal -Hg(OH)2 + Br- + Cl- + 2H+ = HgBrCl + 2H2O - log_k 22.0145 - delta_h 0 kcal -Hg(OH)2 + Br- + I- + 2H+ = HgBrI + 2H2O - log_k 27.1212 - delta_h 0 kcal -Hg(OH)2 + Br- + 3I- + 2H+ = HgBrI3-2 + 2H2O - log_k 34.2135 - delta_h 0 kcal -Hg(OH)2 + 2Br- + 2I- + 2H+ = HgBr2I2-2 + 2H2O - log_k 32.3994 - delta_h 0 kcal -Hg(OH)2 + 3Br- + I- + 2H+ = HgBr3I-2 + 2H2O - log_k 30.1528 - delta_h 0 kcal +Hg(OH)2 + 2 H+ + 3 Br- = HgBr3- + 2 H2O + log_k 25.7857 + delta_h 0 kcal +Hg(OH)2 + 2 H+ + 4 Br- = HgBr4-2 + 2 H2O + log_k 27.0633 + delta_h 0 kcal +Hg(OH)2 + Br- + Cl- + 2 H+ = HgBrCl + 2 H2O + log_k 22.0145 + delta_h 0 kcal +Hg(OH)2 + Br- + I- + 2 H+ = HgBrI + 2 H2O + log_k 27.1212 + delta_h 0 kcal +Hg(OH)2 + Br- + 3 I- + 2 H+ = HgBrI3-2 + 2 H2O + log_k 34.2135 + delta_h 0 kcal +Hg(OH)2 + 2 Br- + 2 I- + 2 H+ = HgBr2I2-2 + 2 H2O + log_k 32.3994 + delta_h 0 kcal +Hg(OH)2 + 3 Br- + I- + 2 H+ = HgBr3I-2 + 2 H2O + log_k 30.1528 + delta_h 0 kcal Hg(OH)2 + Br- + H+ = HgBrOH + H2O - log_k 11.598 - delta_h 0 kcal -Hg(OH)2 + Cl- + 2H+ = HgCl+ + 2H2O - log_k 12.85 - delta_h 0 kcal -Hg(OH)2 + 2Cl- + 2H+ = HgCl2 + 2H2O - log_k 19.2203 - delta_h 0 kcal -Hg(OH)2 + 3Cl- + 2H+ = HgCl3- + 2H2O - log_k 20.1226 - delta_h 0 kcal -Hg(OH)2 + 4Cl- + 2H+ = HgCl4-2 + 2H2O - log_k 20.5338 - delta_h 0 kcal -Hg(OH)2 + Cl- + I- + 2H+ = HgClI + 2H2O - log_k 25.3532 - delta_h 0 kcal + log_k 11.598 + delta_h 0 kcal +Hg(OH)2 + Cl- + 2 H+ = HgCl+ + 2 H2O + log_k 12.85 + delta_h 0 kcal +Hg(OH)2 + 2 Cl- + 2 H+ = HgCl2 + 2 H2O + log_k 19.2203 + delta_h 0 kcal +Hg(OH)2 + 3 Cl- + 2 H+ = HgCl3- + 2 H2O + log_k 20.1226 + delta_h 0 kcal +Hg(OH)2 + 4 Cl- + 2 H+ = HgCl4-2 + 2 H2O + log_k 20.5338 + delta_h 0 kcal +Hg(OH)2 + Cl- + I- + 2 H+ = HgClI + 2 H2O + log_k 25.3532 + delta_h 0 kcal Hg(OH)2 + Cl- + H+ = HgClOH + H2O - log_k 9.317 + log_k 9.317 delta_h -12.482 kcal -Hg(OH)2 + F- + 2H+ = HgF+ + 2H2O - log_k 8.0848 - delta_h 0 kcal -Hg(OH)2 + I- + 2H+ = HgI+ + 2H2O - log_k 18.8949 - delta_h 0 kcal -Hg(OH)2 + 2I- + 2H+ = HgI2 + 2H2O - log_k 30.1081 +Hg(OH)2 + F- + 2 H+ = HgF+ + 2 H2O + log_k 8.0848 + delta_h 0 kcal +Hg(OH)2 + I- + 2 H+ = HgI+ + 2 H2O + log_k 18.8949 + delta_h 0 kcal +Hg(OH)2 + 2 I- + 2 H+ = HgI2 + 2 H2O + log_k 30.1081 delta_h -44.522 kcal -Hg(OH)2 + 3I- + 2H+ = HgI3- + 2H2O - log_k 33.7935 +Hg(OH)2 + 3 I- + 2 H+ = HgI3- + 2 H2O + log_k 33.7935 delta_h -47.943 kcal -Hg(OH)2 + 4I- + 2H+ = HgI4-2 + 2H2O - log_k 35.7858 - delta_h 0 kcal -Hg(OH)2 + NH4+ + H+ = HgNH3+2 + 2H2O - log_k 5.6139 - delta_h 0 kcal -Hg(OH)2 + 2NH4+ = Hg(NH3)2+2 + 2H2O - log_k 5.0341 - delta_h 0 kcal -Hg(OH)2 + 3NH4+ = Hg(NH3)3+2 + H+ + 2H2O - log_k -3.2493 - delta_h 0 kcal -Hg(OH)2 + 4NH4+ = Hg(NH3)4+2 + 2H+ + 2H2O - log_k -11.7307 - delta_h 0 kcal -Hg(OH)2 + NO3- + 2H+ = HgNO3+ + 2H2O - log_k 6.4503 - delta_h 0 kcal -Hg(OH)2 + 2NO3- + 2H+ = Hg(NO3)2 + 2H2O - log_k 4.7791 - delta_h 0 kcal +Hg(OH)2 + 4 I- + 2 H+ = HgI4-2 + 2 H2O + log_k 35.7858 + delta_h 0 kcal +Hg(OH)2 + NH4+ + H+ = HgNH3+2 + 2 H2O + log_k 5.6139 + delta_h 0 kcal +Hg(OH)2 + 2 NH4+ = Hg(NH3)2+2 + 2 H2O + log_k 5.0341 + delta_h 0 kcal +Hg(OH)2 + 3 NH4+ = Hg(NH3)3+2 + H+ + 2 H2O + log_k -3.2493 + delta_h 0 kcal +Hg(OH)2 + 4 NH4+ = Hg(NH3)4+2 + 2 H+ + 2 H2O + log_k -11.7307 + delta_h 0 kcal +Hg(OH)2 + NO3- + 2 H+ = HgNO3+ + 2 H2O + log_k 6.4503 + delta_h 0 kcal +Hg(OH)2 + 2 NO3- + 2 H+ = Hg(NO3)2 + 2 H2O + log_k 4.7791 + delta_h 0 kcal Hg(OH)2 + H+ = HgOH+ + H2O - log_k 2.6974 - delta_h 0 kcal + log_k 2.6974 + delta_h 0 kcal Hg(OH)2 + H2O = Hg(OH)3- + H+ - log_k -15.0042 - delta_h 0 kcal -Hg(OH)2 + 2HS- = HgS2-2 + 2H2O - log_k 31.2398 - delta_h 0 kcal -Hg(OH)2 + 2HS- + 2H+ = Hg(HS)2 + 2H2O - log_k 43.8178 - delta_h 0 kcal -Hg(OH)2 + SO4-2 + 2H+ = HgSO4 + 2H2O - log_k 7.4911 - delta_h 0 kcal -Cr(OH)2+ + 2H+ = Cr+3 + 2H2O - log_k 9.62 - delta_h -20.14 kcal + log_k -15.0042 + delta_h 0 kcal +Hg(OH)2 + 2 HS- = HgS2-2 + 2 H2O + log_k 31.2398 + delta_h 0 kcal +Hg(OH)2 + 2 HS- + 2 H+ = Hg(HS)2 + 2 H2O + log_k 43.8178 + delta_h 0 kcal +Hg(OH)2 + SO4-2 + 2 H+ = HgSO4 + 2 H2O + log_k 7.4911 + delta_h 0 kcal +Cr(OH)2+ + 2 H+ = Cr+3 + 2 H2O + log_k 9.62 + delta_h -20.14 kcal Cr(OH)2+ + H+ = Cr(OH)+2 + H2O - log_k 5.62 - delta_h 0 kcal + log_k 5.62 + delta_h 0 kcal Cr(OH)2+ + H2O = Cr(OH)3 + H+ - log_k -7.13 - delta_h 0 kcal -Cr(OH)2+ + 2H2O = Cr(OH)4- + 2H+ - log_k -18.15 - delta_h 0 kcal -Cr(OH)2+ = CrO2- + 2H+ - log_k -17.7456 - delta_h 0 kcal -Cr(OH)2+ + Br- + 2H+ = CrBr+2 + 2H2O - log_k 7.5519 + log_k -7.13 + delta_h 0 kcal +Cr(OH)2+ + 2 H2O = Cr(OH)4- + 2 H+ + log_k -18.15 + delta_h 0 kcal +Cr(OH)2+ = CrO2- + 2 H+ + log_k -17.7456 + delta_h 0 kcal +Cr(OH)2+ + Br- + 2 H+ = CrBr+2 + 2 H2O + log_k 7.5519 delta_h -11.211 kcal -Cr(OH)2+ + Cl- + 2H+ = CrCl+2 + 2H2O - log_k 9.3683 +Cr(OH)2+ + Cl- + 2 H+ = CrCl+2 + 2 H2O + log_k 9.3683 delta_h -13.847 kcal -Cr(OH)2+ + 2Cl- + 2H+ = CrCl2+ + 2H2O - log_k 8.658 - delta_h -9.374 kcal -Cr(OH)2+ + 2Cl- + H+ = CrOHCl2 + H2O - log_k 2.9627 - delta_h 0 kcal -Cr(OH)2+ + F- + 2H+ = CrF+2 + 2H2O - log_k 14.5424 +Cr(OH)2+ + 2 Cl- + 2 H+ = CrCl2+ + 2 H2O + log_k 8.658 + delta_h -9.374 kcal +Cr(OH)2+ + 2 Cl- + H+ = CrOHCl2 + H2O + log_k 2.9627 + delta_h 0 kcal +Cr(OH)2+ + F- + 2 H+ = CrF+2 + 2 H2O + log_k 14.5424 delta_h -16.789 kcal -Cr(OH)2+ + I- + 2H+ = CrI+2 + 2H2O - log_k 4.8289 - delta_h 0 kcal -Cr(OH)2+ + 6NH4+ = Cr(NH3)6+3 + 4H+ + 2H2O - log_k -32.5709 - delta_h 0 kcal -Cr(OH)2+ + 5NH4+ = Cr(NH3)5OH+2 + 4H+ + H2O - log_k -30.2759 - delta_h 0 kcal -Cr(OH)2+ + 4NH4+ = Cr(NH3)4(OH)2+ + 4H+ - log_k -29.8574 - delta_h 0 kcal +Cr(OH)2+ + I- + 2 H+ = CrI+2 + 2 H2O + log_k 4.8289 + delta_h 0 kcal +Cr(OH)2+ + 6 NH4+ = Cr(NH3)6+3 + 4 H+ + 2 H2O + log_k -32.5709 + delta_h 0 kcal +Cr(OH)2+ + 5 NH4+ = Cr(NH3)5OH+2 + 4 H+ + H2O + log_k -30.2759 + delta_h 0 kcal +Cr(OH)2+ + 4 NH4+ = Cr(NH3)4(OH)2+ + 4 H+ + log_k -29.8574 + delta_h 0 kcal # Don't know difference with previous species # MINTEQ had "CCrNH3)4OH2" for one and "TCrNH3)4OH2" # Equations were the same. @@ -1836,364 +1840,364 @@ Cr(OH)2+ + 4NH4+ = Cr(NH3)4(OH)2+ + 4H+ #Cr(OH)2+ + 4NH4+ = Cr(NH3)4(OH)2+ + 4H+ # log_k -30.5537 # delta_h 0 kcal -Cr(OH)2+ + 6NH4+ + Cl- = Cr(NH3)6Cl+2 + 2H2O + 4H+ - log_k -31.7932 - delta_h 0 kcal -Cr(OH)2+ + 6NH4+ + Br- = Cr(NH3)6Br+2 + 4H+ + 2H2O - log_k -31.887 - delta_h 0 kcal -Cr(OH)2+ + 6NH4+ + I- = Cr(NH3)6I+2 + 4H+ + 2H2O - log_k -32.008 - delta_h 0 kcal -Cr(OH)2+ + NO3- + 2H+ = CrNO3+2 + 2H2O - log_k 8.2094 - delta_h -15.64 kcal -Cr(OH)2+ + 4H+ + PO4-3 = CrH2PO4+2 + 2H2O - log_k 31.9068 - delta_h 0 kcal -Cr(OH)2+ + SO4-2 + 2H+ = CrSO4+ + 2H2O - log_k 10.9654 - delta_h -12.62 kcal +Cr(OH)2+ + 6 NH4+ + Cl- = Cr(NH3)6Cl+2 + 2 H2O + 4 H+ + log_k -31.7932 + delta_h 0 kcal +Cr(OH)2+ + 6 NH4+ + Br- = Cr(NH3)6Br+2 + 4 H+ + 2 H2O + log_k -31.887 + delta_h 0 kcal +Cr(OH)2+ + 6 NH4+ + I- = Cr(NH3)6I+2 + 4 H+ + 2 H2O + log_k -32.008 + delta_h 0 kcal +Cr(OH)2+ + NO3- + 2 H+ = CrNO3+2 + 2 H2O + log_k 8.2094 + delta_h -15.64 kcal +Cr(OH)2+ + 4 H+ + PO4-3 = CrH2PO4+2 + 2 H2O + log_k 31.9068 + delta_h 0 kcal +Cr(OH)2+ + SO4-2 + 2 H+ = CrSO4+ + 2 H2O + log_k 10.9654 + delta_h -12.62 kcal Cr(OH)2+ + SO4-2 + H+ = CrOHSO4 + H2O - log_k 8.2754 - delta_h 0 kcal -2Cr(OH)2+ + 2SO4-2 + 2H+ = Cr2(OH)2(SO4)2 + 2H2O - log_k 14.5278 - delta_h 0 kcal + log_k 8.2754 + delta_h 0 kcal +2 Cr(OH)2+ + 2 SO4-2 + 2 H+ = Cr2(OH)2(SO4)2 + 2 H2O + log_k 14.5278 + delta_h 0 kcal # Not sure about these two species # One was "Cr2OH2SO4)S" other was "Cr2OH2SO42" # Equation was the same #2Cr(OH)2+ + 2SO4-2 + 2H+ = Cr2(OH)2(SO4)2 + 2H2O # log_k 17.9288 # delta_h 0 kcal -2Cr(OH)2+ + SO4-2 + 2H+ = Cr2(OH)2SO4+2 + 2H2O - log_k 16.155 - delta_h 0 kcal +2 Cr(OH)2+ + SO4-2 + 2 H+ = Cr2(OH)2SO4+2 + 2 H2O + log_k 16.155 + delta_h 0 kcal CrO4-2 + H+ = HCrO4- - log_k 6.5089 - delta_h 0.9 kcal -CrO4-2 + 2H+ = H2CrO4 - log_k 5.6513 - delta_h 0 kcal -2CrO4-2 + 2H+ = Cr2O7-2 + H2O - log_k 14.5571 - delta_h -2.995 kcal -CrO4-2 + Cl- + 2H+ = CrO3Cl- + H2O - log_k 7.3086 - delta_h 0 kcal -CrO4-2 + 4H+ + PO4-3 = CrO3H2PO4- + H2O - log_k 29.3634 - delta_h 0 kcal -CrO4-2 + 3H+ + PO4-3 = CrO3HPO4-2 + H2O - log_k 26.6806 - delta_h 0 kcal -CrO4-2 + SO4-2 + 2H+ = CrO3SO4-2 + H2O - log_k 8.9937 - delta_h 0 kcal + log_k 6.5089 + delta_h 0.9 kcal +CrO4-2 + 2 H+ = H2CrO4 + log_k 5.6513 + delta_h 0 kcal +2 CrO4-2 + 2 H+ = Cr2O7-2 + H2O + log_k 14.5571 + delta_h -2.995 kcal +CrO4-2 + Cl- + 2 H+ = CrO3Cl- + H2O + log_k 7.3086 + delta_h 0 kcal +CrO4-2 + 4 H+ + PO4-3 = CrO3H2PO4- + H2O + log_k 29.3634 + delta_h 0 kcal +CrO4-2 + 3 H+ + PO4-3 = CrO3HPO4-2 + H2O + log_k 26.6806 + delta_h 0 kcal +CrO4-2 + SO4-2 + 2 H+ = CrO3SO4-2 + H2O + log_k 8.9937 + delta_h 0 kcal CrO4-2 + Na+ = NaCrO4- - log_k 0.6963 - delta_h 0 kcal + log_k 0.6963 + delta_h 0 kcal CrO4-2 + K+ = KCrO4- - log_k 0.799 - delta_h 0 kcal -Ba+2 + Fe+3 + 6Cyanide- = BaFe(Cyanide)6- - log_k 55.4356 - delta_h -69.68 kcal -Ca+2 + H+ + Fe+2 + 6Cyanide- + e- = CaHFe(Cyanide)6-2 - log_k 52.7097 - delta_h -82 kcal -K+ + Fe+2 + 6Cyanide- = KFe(Cyanide)6-3 - log_k 48.1204 - delta_h -84 kcal -2K+ + Fe+2 + 6Cyanide- = K2Fe(Cyanide)6-2 - log_k 48.978 - delta_h -77.3 kcal -K+ + H+ + Fe+2 + 6Cyanide- = KHFe(Cyanide)6-2 - log_k 51.4702 - delta_h -78.1 kcal -2Li+ + Fe+2 + 6Cyanide- = Li2Fe(Cyanide)6-2 - log_k 48.5338 + log_k 0.799 + delta_h 0 kcal +Ba+2 + Fe+3 + 6 Cyanide- = BaFe(Cyanide)6- + log_k 55.4356 + delta_h -69.68 kcal +Ca+2 + H+ + Fe+2 + 6 Cyanide- + e- = CaHFe(Cyanide)6-2 + log_k 52.7097 + delta_h -82 kcal +K+ + Fe+2 + 6 Cyanide- = KFe(Cyanide)6-3 + log_k 48.1204 + delta_h -84 kcal +2 K+ + Fe+2 + 6 Cyanide- = K2Fe(Cyanide)6-2 + log_k 48.978 + delta_h -77.3 kcal +K+ + H+ + Fe+2 + 6 Cyanide- = KHFe(Cyanide)6-2 + log_k 51.4702 + delta_h -78.1 kcal +2 Li+ + Fe+2 + 6 Cyanide- = Li2Fe(Cyanide)6-2 + log_k 48.5338 delta_h -83.498 kcal -Li+ + H+ + Fe+2 + 6Cyanide- = LiHFe(Cyanide)6-2 - log_k 51.2188 +Li+ + H+ + Fe+2 + 6 Cyanide- = LiHFe(Cyanide)6-2 + log_k 51.2188 delta_h -80.999 kcal -NH4+ + Fe+2 + 6Cyanide- = NH4Fe(Cyanide)6-3 - log_k 48.0684 - delta_h -84.5 kcal -NH4+ + H+ + Fe+2 + 6Cyanide- = NH5Fe(Cyanide)6-2 - log_k 51.4035 - delta_h -83.9 kcal -Na+ + Fe+2 + 6Cyanide- = NaFe(Cyanide)6-3 - log_k 47.9885 - delta_h -84.9 kcal -2Na+ + Fe+2 + 6Cyanide- = Na2Fe(Cyanide)6-2 - log_k 48.7435 - delta_h -85 kcal -Na+ + H+ + Fe+2 + 6Cyanide- = NaHFe(Cyanide)6-2 - log_k 51.4335 - delta_h -85.6 kcal -2NH4+ + Fe+2 + 6Cyanide- = (NH4)2FeCyanide6-2 - log_k 48.8666 - delta_h -83 kcal +NH4+ + Fe+2 + 6 Cyanide- = NH4Fe(Cyanide)6-3 + log_k 48.0684 + delta_h -84.5 kcal +NH4+ + H+ + Fe+2 + 6 Cyanide- = NH5Fe(Cyanide)6-2 + log_k 51.4035 + delta_h -83.9 kcal +Na+ + Fe+2 + 6 Cyanide- = NaFe(Cyanide)6-3 + log_k 47.9885 + delta_h -84.9 kcal +2 Na+ + Fe+2 + 6 Cyanide- = Na2Fe(Cyanide)6-2 + log_k 48.7435 + delta_h -85 kcal +Na+ + H+ + Fe+2 + 6 Cyanide- = NaHFe(Cyanide)6-2 + log_k 51.4335 + delta_h -85.6 kcal +2 NH4+ + Fe+2 + 6 Cyanide- = (NH4)2FeCyanide6-2 + log_k 48.8666 + delta_h -83 kcal Cyanide- + Ag+ + H2O = Ag(Cyanide)OH- + H+ - log_k -0.56 - delta_h 0 kcal -2Cyanide- + Ag+ = Ag(Cyanide)2- - log_k 20.3814 + log_k -0.56 + delta_h 0 kcal +2 Cyanide- + Ag+ = Ag(Cyanide)2- + log_k 20.3814 delta_h -32.675 kcal -6Cyanide- + 2K+ + 2H+ + Fe+2 = K2H2Fe(Cyanide)6 - log_k 52.3058 - delta_h -85.86 kcal -6Cyanide- + Ca+2 + Fe+3 = CaFe(Cyanide)6- - log_k 55.473 - delta_h -69.5 kcal -6Cyanide- + Ca+2 + Fe+2 = CaFe(Cyanide)6-2 - log_k 49.6898 - delta_h -83.1 kcal -6Cyanide- + 2Ca+2 + Fe+2 = Ca2Fe(Cyanide)6 - log_k 50.9952 - delta_h -83.7 kcal +6 Cyanide- + 2 K+ + 2 H+ + Fe+2 = K2H2Fe(Cyanide)6 + log_k 52.3058 + delta_h -85.86 kcal +6 Cyanide- + Ca+2 + Fe+3 = CaFe(Cyanide)6- + log_k 55.473 + delta_h -69.5 kcal +6 Cyanide- + Ca+2 + Fe+2 = CaFe(Cyanide)6-2 + log_k 49.6898 + delta_h -83.1 kcal +6 Cyanide- + 2 Ca+2 + Fe+2 = Ca2Fe(Cyanide)6 + log_k 50.9952 + delta_h -83.7 kcal Cyanide- + Cd+2 = CdCyanide+ - log_k 5.32 - delta_h 0 kcal -2Cyanide- + Cd+2 = Cd(Cyanide)2 - log_k 10.3703 - delta_h -13 kcal -3Cyanide- + Cd+2 = Cd(Cyanide)3- - log_k 14.8341 - delta_h -21.6 kcal -4Cyanide- + Cd+2 = Cd(Cyanide)4-2 - log_k 18.2938 - delta_h -23.56 kcal -4Cyanide- + Cu+ = Cu(Cyanide)4-3 - log_k 30.3456 - delta_h -51.4 kcal -2Cyanide- + Cu+ = Cu(Cyanide)2- - log_k 24.0272 - delta_h -29.1 kcal -3Cyanide- + Cu+ = Cu(Cyanide)3-2 - log_k 28.6524 - delta_h -40.2 kcal -6Cyanide- + Fe+2 = Fe(Cyanide)6-4 - log_k 45.6063 - delta_h -85.8 kcal -6Cyanide- + Fe+2 + H+ = HFe(Cyanide)6-3 - log_k 49.9969 - delta_h -84.16 kcal -6Cyanide- + 2H+ + Fe+2 = H2Fe(Cyanide)6-2 - log_k 52.445 - delta_h -83.1 kcal -6Cyanide- + Fe+3 = Fe(Cyanide)6-3 - log_k 52.6283 - delta_h -70.1 kcal + log_k 5.32 + delta_h 0 kcal +2 Cyanide- + Cd+2 = Cd(Cyanide)2 + log_k 10.3703 + delta_h -13 kcal +3 Cyanide- + Cd+2 = Cd(Cyanide)3- + log_k 14.8341 + delta_h -21.6 kcal +4 Cyanide- + Cd+2 = Cd(Cyanide)4-2 + log_k 18.2938 + delta_h -23.56 kcal +4 Cyanide- + Cu+ = Cu(Cyanide)4-3 + log_k 30.3456 + delta_h -51.4 kcal +2 Cyanide- + Cu+ = Cu(Cyanide)2- + log_k 24.0272 + delta_h -29.1 kcal +3 Cyanide- + Cu+ = Cu(Cyanide)3-2 + log_k 28.6524 + delta_h -40.2 kcal +6 Cyanide- + Fe+2 = Fe(Cyanide)6-4 + log_k 45.6063 + delta_h -85.8 kcal +6 Cyanide- + Fe+2 + H+ = HFe(Cyanide)6-3 + log_k 49.9969 + delta_h -84.16 kcal +6 Cyanide- + 2 H+ + Fe+2 = H2Fe(Cyanide)6-2 + log_k 52.445 + delta_h -83.1 kcal +6 Cyanide- + Fe+3 = Fe(Cyanide)6-3 + log_k 52.6283 + delta_h -70.1 kcal Cyanide- + H+ = HCyanide - log_k 9.2356 - delta_h -10.4 kcal + log_k 9.2356 + delta_h -10.4 kcal Cyanate- + H+ = HCyanate - log_k 3.445 - delta_h -2 kcal -Cyanide- + Hg(OH)2 + 2H+ = HgCyanide+ + 2H2O - log_k 24.1738 - delta_h -33.83 kcal -2Cyanide- + Hg(OH)2 + 2H+ = Hg(Cyanide)2 + 2H2O - log_k 40.6513 - delta_h -57.24 kcal -3Cyanide- + Hg(OH)2 + 2H+ = Hg(Cyanide)3- + 2H2O - log_k 44.4042 - delta_h -64.83 kcal -4Cyanide- + Hg(OH)2 + 2H+ = Hg(Cyanide)4-2 + 2H2O - log_k 47.4094 - delta_h -69.93 kcal -2Cyanide- + Cl- + Hg(OH)2 + 2H+ = Hg(Cyanide)2Cl- + 2H2O - log_k 40.3735 - delta_h 0 kcal -3Cyanide- + Cl- + Hg(OH)2 + 2H+ = Hg(Cyanide)3Cl-2 + 2H2O - log_k 43.8332 - delta_h 0 kcal -3Cyanide- + Br- + Hg(OH)2 + 2H+ = Hg(Cyanide)3Br-2 + 2H2O - log_k 44.9415 - delta_h 0 kcal -Cyanide- + 2I- = I2Cyanide- + 2e- - log_k -11.848 - delta_h 0 kcal -2Cyanide- + I- = I(Cyanide)2- + 2e- - log_k -11.458 - delta_h 0 kcal -6Cyanide- + 3K+ + H+ + Fe+2 = K3HFe(Cyanide)6 - log_k 50.2241 - delta_h -85.99 kcal -6Cyanide- + Li+ + Fe+2 = LiFe(Cyanide)6-3 - log_k 47.6858 + log_k 3.445 + delta_h -2 kcal +Cyanide- + Hg(OH)2 + 2 H+ = HgCyanide+ + 2 H2O + log_k 24.1738 + delta_h -33.83 kcal +2 Cyanide- + Hg(OH)2 + 2 H+ = Hg(Cyanide)2 + 2 H2O + log_k 40.6513 + delta_h -57.24 kcal +3 Cyanide- + Hg(OH)2 + 2 H+ = Hg(Cyanide)3- + 2 H2O + log_k 44.4042 + delta_h -64.83 kcal +4 Cyanide- + Hg(OH)2 + 2 H+ = Hg(Cyanide)4-2 + 2 H2O + log_k 47.4094 + delta_h -69.93 kcal +2 Cyanide- + Cl- + Hg(OH)2 + 2 H+ = Hg(Cyanide)2Cl- + 2 H2O + log_k 40.3735 + delta_h 0 kcal +3 Cyanide- + Cl- + Hg(OH)2 + 2 H+ = Hg(Cyanide)3Cl-2 + 2 H2O + log_k 43.8332 + delta_h 0 kcal +3 Cyanide- + Br- + Hg(OH)2 + 2 H+ = Hg(Cyanide)3Br-2 + 2 H2O + log_k 44.9415 + delta_h 0 kcal +Cyanide- + 2 I- = I2Cyanide- + 2 e- + log_k -11.848 + delta_h 0 kcal +2 Cyanide- + I- = I(Cyanide)2- + 2 e- + log_k -11.458 + delta_h 0 kcal +6 Cyanide- + 3 K+ + H+ + Fe+2 = K3HFe(Cyanide)6 + log_k 50.2241 + delta_h -85.99 kcal +6 Cyanide- + Li+ + Fe+2 = LiFe(Cyanide)6-3 + log_k 47.6858 delta_h -80.149 kcal -6Cyanide- + Mg+2 + Fe+3 = MgFe(Cyanide)6- - log_k 55.3916 - delta_h -69.31 kcal -6Cyanide- + Mg+2 + Fe+2 = MgFe(Cyanide)6-2 - log_k 49.4251 - delta_h 0 kcal -4Cyanide- + Ni+2 = Ni(Cyanide)4-2 - log_k 30.1257 - delta_h -43.19 kcal -Sr+2 + Fe+3 + 6Cyanide- = SrFe(Cyanide)6- - log_k 55.6181 - delta_h -69.83 kcal -4Cyanide- + Tl+ = Tl(Cyanide)4- + 2e- - log_k -8.0189 - delta_h 0 kcal -6Cyanide- + Tl+ + Fe+2 = TlFe(Cyanide)6-3 - log_k 48.7508 - delta_h -84.88 kcal -4Cyanide- + Zn+2 = Zn(Cyanide)4-2 - log_k 16.715 +6 Cyanide- + Mg+2 + Fe+3 = MgFe(Cyanide)6- + log_k 55.3916 + delta_h -69.31 kcal +6 Cyanide- + Mg+2 + Fe+2 = MgFe(Cyanide)6-2 + log_k 49.4251 + delta_h 0 kcal +4 Cyanide- + Ni+2 = Ni(Cyanide)4-2 + log_k 30.1257 + delta_h -43.19 kcal +Sr+2 + Fe+3 + 6 Cyanide- = SrFe(Cyanide)6- + log_k 55.6181 + delta_h -69.83 kcal +4 Cyanide- + Tl+ = Tl(Cyanide)4- + 2 e- + log_k -8.0189 + delta_h 0 kcal +6 Cyanide- + Tl+ + Fe+2 = TlFe(Cyanide)6-3 + log_k 48.7508 + delta_h -84.88 kcal +4 Cyanide- + Zn+2 = Zn(Cyanide)4-2 + log_k 16.715 delta_h -25.539 kcal -3Cyanide- + Zn+2 = Zn(Cyanide)3- - log_k 16.048 +3 Cyanide- + Zn+2 = Zn(Cyanide)3- + log_k 16.048 delta_h -20.199 kcal -2Cyanide- + Zn+2 = Zn(Cyanide)2 - log_k 11.071 +2 Cyanide- + Zn+2 = Zn(Cyanide)2 + log_k 11.071 delta_h -10.999 kcal -3Cyanide- + Ni+2 = Ni(Cyanide)3- - log_k 22.6346 - delta_h 0 kcal -4Cyanide- + Ni+2 + H+ = NiH(Cyanide)4- - log_k 36.7482 - delta_h 0 kcal -4Cyanide- + Ni+2 + 2H+ = NiH2Cyanide4 - log_k 41.4576 - delta_h 0 kcal -4Cyanide- + Ni+2 + 3H+ = NiH3(Cyanide)4+ - log_k 43.9498 - delta_h 0 kcal -2Cyanide- + Ni+2 = Ni(Cyanide)2 - log_k 14.5864 - delta_h 0 kcal -6Cyanide- + 2Fe+3 = Fe2(Cyanide)6 - log_k 56.9822 - delta_h 0 kcal -2Cyanate- + Ag+ = Ag(Cyanate)2- - log_k 5.0034 - delta_h 0 kcal -3Cyanide- + Ag+ = Ag(Cyanide)3-2 - log_k 21.4002 +3 Cyanide- + Ni+2 = Ni(Cyanide)3- + log_k 22.6346 + delta_h 0 kcal +4 Cyanide- + Ni+2 + H+ = NiH(Cyanide)4- + log_k 36.7482 + delta_h 0 kcal +4 Cyanide- + Ni+2 + 2 H+ = NiH2Cyanide4 + log_k 41.4576 + delta_h 0 kcal +4 Cyanide- + Ni+2 + 3 H+ = NiH3(Cyanide)4+ + log_k 43.9498 + delta_h 0 kcal +2 Cyanide- + Ni+2 = Ni(Cyanide)2 + log_k 14.5864 + delta_h 0 kcal +6 Cyanide- + 2 Fe+3 = Fe2(Cyanide)6 + log_k 56.9822 + delta_h 0 kcal +2 Cyanate- + Ag+ = Ag(Cyanate)2- + log_k 5.0034 + delta_h 0 kcal +3 Cyanide- + Ag+ = Ag(Cyanide)3-2 + log_k 21.4002 delta_h -33.495 kcal -6Cyanide- + Fe+2 + Ba+2 = BaFe(Cyanide)6-2 - log_k 49.4032 - delta_h 0 kcal +6 Cyanide- + Fe+2 + Ba+2 = BaFe(Cyanide)6-2 + log_k 49.4032 + delta_h 0 kcal Acetate- + H+ = HAcetate - log_k 4.76 - delta_h 0 kcal - -gamma 0 0.06 + log_k 4.76 + delta_h 0 kcal + -gamma 0 0.06 Tartrate-2 + H+ = HTartrate- - log_k 4.16 - delta_h 0 kcal - -gamma 0 0.01 -Tartrate-2 + 2H+ = H2Tartrate - log_k 6.67 - delta_h 0 kcal - -gamma 0 0.01 + log_k 4.16 + delta_h 0 kcal + -gamma 0 0.01 +Tartrate-2 + 2 H+ = H2Tartrate + log_k 6.67 + delta_h 0 kcal + -gamma 0 0.01 Glycine- + H+ = HGlycine - log_k 9.78 - delta_h 0 kcal - -gamma 0 0.07 -Glycine- + 2H+ = H2Glycine+ - log_k 12.12 - delta_h 0 kcal - -gamma 0 0.07 + log_k 9.78 + delta_h 0 kcal + -gamma 0 0.07 +Glycine- + 2 H+ = H2Glycine+ + log_k 12.12 + delta_h 0 kcal + -gamma 0 0.07 Salicylate-2 + H+ = HSalicylate- - log_k 13.4 - delta_h 0 kcal - -gamma 0 0.01 -Salicylate-2 + 2H+ = H2Salicylate - log_k 16.4 - delta_h 0 kcal - -gamma 0 0.01 + log_k 13.4 + delta_h 0 kcal + -gamma 0 0.01 +Salicylate-2 + 2 H+ = H2Salicylate + log_k 16.4 + delta_h 0 kcal + -gamma 0 0.01 Glutamate-2 + H+ = HGlutamate- - log_k 9.95 - delta_h 0 kcal - -gamma 0 0.01 -Glutamate-2 + 2H+ = H2Glutamate - log_k 14.37 - delta_h 0 kcal - -gamma 0 0.01 + log_k 9.95 + delta_h 0 kcal + -gamma 0 0.01 +Glutamate-2 + 2 H+ = H2Glutamate + log_k 14.37 + delta_h 0 kcal + -gamma 0 0.01 Phthalate-2 + H+ = HPhthalate- - log_k 5.4 - delta_h 0 kcal - -gamma 0 0.01 -Phthalate-2 + 2H+ = H2Phthalate - log_k 8.35 - delta_h 0 kcal - -gamma 0 0.01 + log_k 5.4 + delta_h 0 kcal + -gamma 0 0.01 +Phthalate-2 + 2 H+ = H2Phthalate + log_k 8.35 + delta_h 0 kcal + -gamma 0 0.01 Cd+2 + Acetate- = CdAcetate+ - log_k 1.93 - delta_h 0 kcal - -gamma 0 0.01 + log_k 1.93 + delta_h 0 kcal + -gamma 0 0.01 Cd+2 + Tartrate-2 = CdTartrate - log_k 3.9 - delta_h 0 kcal - -gamma 0 0.02 + log_k 3.9 + delta_h 0 kcal + -gamma 0 0.02 Cd+2 + Glycine- = CdGlycine+ - log_k 4.8 - delta_h 0 kcal -Cd+2 + 2Glycine- = CdGlycine2 - log_k 8.4 - delta_h 0 kcal + log_k 4.8 + delta_h 0 kcal +Cd+2 + 2 Glycine- = CdGlycine2 + log_k 8.4 + delta_h 0 kcal Cd+2 + Glutamate-2 = CdGlutamate - log_k 4.78 - delta_h 0 kcal -Cd+2 + 2Glutamate-2 = CdGlutamate2-2 - log_k 2.78 - delta_h 0 kcal + log_k 4.78 + delta_h 0 kcal +Cd+2 + 2 Glutamate-2 = CdGlutamate2-2 + log_k 2.78 + delta_h 0 kcal Cd+2 + Phthalate-2 = CdPhthalate - log_k 2.5 - delta_h 0 kcal + log_k 2.5 + delta_h 0 kcal Pb+2 + Tartrate-2 = PbTartrate - log_k 3.78 - delta_h 0 kcal + log_k 3.78 + delta_h 0 kcal Pb+2 + Glycine- = PbGlycine+ - log_k 5.47 - delta_h 0 kcal -Pb+2 + 2Glycine- = PbGlycine2 - log_k 8.32 - delta_h 0 kcal + log_k 5.47 + delta_h 0 kcal +Pb+2 + 2 Glycine- = PbGlycine2 + log_k 8.32 + delta_h 0 kcal Ba+2 + Acetate- = BaAcetate+ - log_k 1.07 - delta_h 0 kcal + log_k 1.07 + delta_h 0 kcal Ba+2 + Tartrate-2 = BaTartrate - log_k 2.54 - delta_h 0 kcal + log_k 2.54 + delta_h 0 kcal Ba+2 + Glycine- = BaGlycine+ - log_k 0.77 - delta_h 0 kcal + log_k 0.77 + delta_h 0 kcal Ba+2 + Salicylate-2 = BaSalicylate - log_k 0.21 - delta_h 0 kcal + log_k 0.21 + delta_h 0 kcal Ba+2 + Glutamate-2 = BaGlutamate - log_k 1.28 - delta_h 0 kcal + log_k 1.28 + delta_h 0 kcal Ba+2 + Phthalate-2 = BaPhthalate - log_k 2.33 - delta_h 0 kcal + log_k 2.33 + delta_h 0 kcal Ag+ + Acetate- = AgAcetate - log_k 0.73 - delta_h 0 kcal -Ag+ + 2Acetate- = AgAcetate2- - log_k 0.64 - delta_h 0 kcal + log_k 0.73 + delta_h 0 kcal +Ag+ + 2 Acetate- = AgAcetate2- + log_k 0.64 + delta_h 0 kcal Ag+ + Glycine- = AgGlycine - log_k 3.51 - delta_h 0 kcal -Ag+ + 2Glycine- = AgGlycine2- - log_k 3.38 - delta_h 0 kcal -Cr(OH)2+ + Acetate- + 2H+ = CrAcetate+2 + 2H2O - log_k 14.25 - delta_h 0 kcal -Cr(OH)2+ + 2Acetate- + 2H+ = CrAcetate2+ + 2H2O - log_k 16.68 - delta_h 0 kcal -Cr(OH)2+ + 3Acetate- + 2H+ = CrAcetate3 + 2H2O - log_k 19.2 - delta_h 0 kcal + log_k 3.51 + delta_h 0 kcal +Ag+ + 2 Glycine- = AgGlycine2- + log_k 3.38 + delta_h 0 kcal +Cr(OH)2+ + Acetate- + 2 H+ = CrAcetate+2 + 2 H2O + log_k 14.25 + delta_h 0 kcal +Cr(OH)2+ + 2 Acetate- + 2 H+ = CrAcetate2+ + 2 H2O + log_k 16.68 + delta_h 0 kcal +Cr(OH)2+ + 3 Acetate- + 2 H+ = CrAcetate3 + 2 H2O + log_k 19.2 + delta_h 0 kcal # Could not interpret MINTEQ data #Cr(OH)2+ + Glycine- = CrGlycine+2 # log_k 8.4 @@ -2204,2654 +2208,2654 @@ Cr(OH)2+ + 3Acetate- + 2H+ = CrAcetate3 + 2H2O #Cr(OH)2+ + 3Glycine- = CrGlycine3- # log_k 5.7 # delta_h 0 kcal -Cr(OH)2+ + Phthalate-2 + 2H+ = CrPhthalate+ + 2H2O - log_k 15.14 - delta_h 0 kcal -Cr(OH)2+ + 2Phthalate-2 + 2H+ = CrPhthalate2- + 2H2O - log_k 19.62 - delta_h 0 kcal -Cr(OH)2+ + 3Phthalate-2 + 2H+ = CrPhthalate3-3 + 2H2O - log_k 22.1 - delta_h 0 kcal +Cr(OH)2+ + Phthalate-2 + 2 H+ = CrPhthalate+ + 2 H2O + log_k 15.14 + delta_h 0 kcal +Cr(OH)2+ + 2 Phthalate-2 + 2 H+ = CrPhthalate2- + 2 H2O + log_k 19.62 + delta_h 0 kcal +Cr(OH)2+ + 3 Phthalate-2 + 2 H+ = CrPhthalate3-3 + 2 H2O + log_k 22.1 + delta_h 0 kcal Tl+ + Tartrate-2 = TlTartrate- - log_k 1.39 - delta_h 0 kcal + log_k 1.39 + delta_h 0 kcal Hg2+2 + Glycine- = Hg2Glycine+ - log_k 10.8 - delta_h 0 kcal -Hg2+2 + 2Glycine- = Hg2Glycine2 - log_k 20 - delta_h 0 kcal + log_k 10.8 + delta_h 0 kcal +Hg2+2 + 2 Glycine- = Hg2Glycine2 + log_k 20 + delta_h 0 kcal Cd+2 + Butanoate- = CdButanoate+ - log_k 1.25 - delta_h 0 kcal + log_k 1.25 + delta_h 0 kcal Cd+2 + Citrate-3 = CdCitrate- - log_k 5.3 - delta_h 0 kcal -Cd+2 + Citrate-3 + 2H+ = CdH2Citrate+ - log_k 2.05 - delta_h 0 kcal + log_k 5.3 + delta_h 0 kcal +Cd+2 + Citrate-3 + 2 H+ = CdH2Citrate+ + log_k 2.05 + delta_h 0 kcal Cd+2 + Citrate-3 + H+ = CdHCitrate - log_k 3.37 - delta_h 0 kcal -Cd+2 + 2Citrate-3 = CdCitrate2-4 - log_k 5.34 - delta_h 0 kcal + log_k 3.37 + delta_h 0 kcal +Cd+2 + 2 Citrate-3 = CdCitrate2-4 + log_k 5.34 + delta_h 0 kcal Cd+2 + Edta-4 + H+ = CdHEdta- - log_k 2.9 - delta_h 0 kcal -Cd+2 + 2Acetate- = CdAcetate2 - log_k 3.15 - delta_h 0 kcal -Cd+2 + 3Acetate- = CdAcetate3- - log_k 2.17 - delta_h 0 kcal -Cd+2 + 4Acetate- = CdAcetate4-2 - log_k 2.04 - delta_h 0 kcal + log_k 2.9 + delta_h 0 kcal +Cd+2 + 2 Acetate- = CdAcetate2 + log_k 3.15 + delta_h 0 kcal +Cd+2 + 3 Acetate- = CdAcetate3- + log_k 2.17 + delta_h 0 kcal +Cd+2 + 4 Acetate- = CdAcetate4-2 + log_k 2.04 + delta_h 0 kcal Cd+2 + Diethylamine = CdDiethylamine+2 - log_k 2.62 - delta_h 0 kcal -Cd+2 + 2Diethylamine = CdDiethylamine2+2 - log_k 4.86 - delta_h 0 kcal -Cd+2 + 3Diethylamine = CdDiethylamine3+2 - log_k 6.36 - delta_h 0 kcal -Cd+2 + 4Diethylamine = CdDiethylamine4+2 - log_k 7.31 - delta_h 0 kcal + log_k 2.62 + delta_h 0 kcal +Cd+2 + 2 Diethylamine = CdDiethylamine2+2 + log_k 4.86 + delta_h 0 kcal +Cd+2 + 3 Diethylamine = CdDiethylamine3+2 + log_k 6.36 + delta_h 0 kcal +Cd+2 + 4 Diethylamine = CdDiethylamine4+2 + log_k 7.31 + delta_h 0 kcal Cd+2 + Propanoate- = CdPropanoate+ - log_k 1.19 - delta_h 0 kcal -Cd+2 + 2Propanoate- = CdPropanoate2 - log_k 1.86 - delta_h 0 kcal -Cd+2 + 3Propanoate- = CdPropanoate3- - log_k 2.345 - delta_h 0 kcal -Cd+2 + 4Propanoate- = CdPropanoate4-2 - log_k 1.98 - delta_h 0 kcal -Cd+2 + 2Butanoate- = CdButanoate2 - log_k 1.98 - delta_h 0 kcal -Cd+2 + 3Butanoate- = CdButanoate3- - log_k 2.34 - delta_h 0 kcal -Cd+2 + 4Butanoate- = CdButanoate4-2 - log_k 1.98 - delta_h 0 kcal + log_k 1.19 + delta_h 0 kcal +Cd+2 + 2 Propanoate- = CdPropanoate2 + log_k 1.86 + delta_h 0 kcal +Cd+2 + 3 Propanoate- = CdPropanoate3- + log_k 2.345 + delta_h 0 kcal +Cd+2 + 4 Propanoate- = CdPropanoate4-2 + log_k 1.98 + delta_h 0 kcal +Cd+2 + 2 Butanoate- = CdButanoate2 + log_k 1.98 + delta_h 0 kcal +Cd+2 + 3 Butanoate- = CdButanoate3- + log_k 2.34 + delta_h 0 kcal +Cd+2 + 4 Butanoate- = CdButanoate4-2 + log_k 1.98 + delta_h 0 kcal Cd+2 + Npropylamine = CdNpropylamine+2 - log_k 2.62 - delta_h 0 kcal -Cd+2 + 2Npropylamine = CdNpropylamine2+2 - log_k 4.64 - delta_h 0 kcal -Cd+2 + 3Npropylamine = CdNpropylamine3+2 - log_k 6.03 - delta_h 0 kcal + log_k 2.62 + delta_h 0 kcal +Cd+2 + 2 Npropylamine = CdNpropylamine2+2 + log_k 4.64 + delta_h 0 kcal +Cd+2 + 3 Npropylamine = CdNpropylamine3+2 + log_k 6.03 + delta_h 0 kcal Cd+2 + Isopropylamine = CdIsopropylamine+2 - log_k 2.55 - delta_h 0 kcal -Cd+2 + 2Isopropylamine = CdIsopropylamine2+2 - log_k 4.57 - delta_h 0 kcal -Cd+2 + 3Isopropylamine = CdIsopropylamine3+2 - log_k 6.07 - delta_h 0 kcal -Cd+2 + 4Isopropylamine = CdIsopropylamine4+2 - log_k 6.9 - delta_h 0 kcal + log_k 2.55 + delta_h 0 kcal +Cd+2 + 2 Isopropylamine = CdIsopropylamine2+2 + log_k 4.57 + delta_h 0 kcal +Cd+2 + 3 Isopropylamine = CdIsopropylamine3+2 + log_k 6.07 + delta_h 0 kcal +Cd+2 + 4 Isopropylamine = CdIsopropylamine4+2 + log_k 6.9 + delta_h 0 kcal Benzoate- + H+ = HBenzoate - log_k 4.2 - delta_h 0 kcal -Para_acetate- + 2H+ = H2Para_acetate+ - log_k 4.31 - delta_h 0 kcal + log_k 4.2 + delta_h 0 kcal +Para_acetate- + 2 H+ = H2Para_acetate+ + log_k 4.31 + delta_h 0 kcal Isophthalate-2 + H+ = HIsophthalate- - log_k 3.5 - delta_h 0 kcal -Isophthalate-2 + 2H+ = H2Isophthalate - log_k 8 - delta_h 0 kcal + log_k 3.5 + delta_h 0 kcal +Isophthalate-2 + 2 H+ = H2Isophthalate + log_k 8 + delta_h 0 kcal Propanoate- + Fe+3 = FePropanoate+2 - log_k 3.4 - delta_h 0 kcal + log_k 3.4 + delta_h 0 kcal Isobutyrate- + Fe+3 = FeIsobutyrate+2 - log_k 3.6 - delta_h 0 kcal + log_k 3.6 + delta_h 0 kcal Butanoate- + Fe+3 = FeButanoate+2 - log_k 5.56 - delta_h 0 kcal + log_k 5.56 + delta_h 0 kcal Isovalerate- + Fe+3 = FeIsovalerate+2 - log_k 5.58 - delta_h 0 kcal + log_k 5.58 + delta_h 0 kcal Valerate- + Fe+3 = FeValerate+2 - log_k 5.58 - delta_h 0 kcal + log_k 5.58 + delta_h 0 kcal Benzoate- + Cu+2 = CuBenzoate+ - log_k 2.1 - delta_h 0 kcal + log_k 2.1 + delta_h 0 kcal Para_acetate- + Cu+2 = CuPara_acetate+ - log_k 1.97 - delta_h 0 kcal + log_k 1.97 + delta_h 0 kcal Isobutyrate- + Ba+2 = BaIsobutyrate+ - log_k 0.64 - delta_h 0 kcal + log_k 0.64 + delta_h 0 kcal Isovalerate- + Ba+2 = BaIsovalerate+ - log_k 0.68 - delta_h 0 kcal + log_k 0.68 + delta_h 0 kcal Valerate- + Ba+2 = BaValerate+ - log_k 0.66 - delta_h 0 kcal + log_k 0.66 + delta_h 0 kcal Isophthalate-2 + Ba+2 = BaIsophthalate - log_k 1.55 - delta_h 0 kcal + log_k 1.55 + delta_h 0 kcal Isobutyrate- + Cd+2 = CdIsobutyrate+ - log_k 1.17 - delta_h 0 kcal + log_k 1.17 + delta_h 0 kcal Valerate- + Cd+2 = CdValerate+ - log_k 1.19 - delta_h 0 kcal + log_k 1.19 + delta_h 0 kcal Benzoate- + Cd+2 = CdBenzoate+ - log_k 1.9 - delta_h 0 kcal -2Benzoate- + Cd+2 = CdBenzoate2 - log_k 1.65 - delta_h 0 kcal + log_k 1.9 + delta_h 0 kcal +2 Benzoate- + Cd+2 = CdBenzoate2 + log_k 1.65 + delta_h 0 kcal Para_acetate- + Zn+2 = ZnPara_acetate+ - log_k 1.67 - delta_h 0 kcal + log_k 1.67 + delta_h 0 kcal Para_acetate- + Cd+2 = CdPara_acetate+ - log_k 1.15 - delta_h 0 kcal -2Para_acetate- + Cd+2 = CdPara_acetate2 - log_k 1.92 - delta_h 0 kcal + log_k 1.15 + delta_h 0 kcal +2 Para_acetate- + Cd+2 = CdPara_acetate2 + log_k 1.92 + delta_h 0 kcal Isophthalate-2 + Cd+2 = CdIsophthalate - log_k 1.33 - delta_h 0 kcal -2Isophthalate-2 + Cd+2 = CdIsophthalate2-2 - log_k 2.17 - delta_h 0 kcal -2Isophthalate-2 + Cd+2 + H+ = CdIsophthalate2H- - log_k 5.32 - delta_h 0 kcal -2H+ + Isobutyrate- + Cr(OH)2+ = CrIsobutyrate+2 + 2H2O - log_k 12.73 - delta_h 0 kcal -2H+ + Butanoate- + Cr(OH)2+ = CrButanoate+2 + 2H2O - log_k 12.74 - delta_h 0 kcal -2H+ + Isovalerate- + Cr(OH)2+ = CrIsovalerate+2 + 2H2O - log_k 12.76 - delta_h 0 kcal -2H+ + Valerate- + Cr(OH)2+ = CrValerate+2 + 2H2O - log_k 12.75 - delta_h 0 kcal + log_k 1.33 + delta_h 0 kcal +2 Isophthalate-2 + Cd+2 = CdIsophthalate2-2 + log_k 2.17 + delta_h 0 kcal +2 Isophthalate-2 + Cd+2 + H+ = CdIsophthalate2H- + log_k 5.32 + delta_h 0 kcal +2 H+ + Isobutyrate- + Cr(OH)2+ = CrIsobutyrate+2 + 2 H2O + log_k 12.73 + delta_h 0 kcal +2 H+ + Butanoate- + Cr(OH)2+ = CrButanoate+2 + 2 H2O + log_k 12.74 + delta_h 0 kcal +2 H+ + Isovalerate- + Cr(OH)2+ = CrIsovalerate+2 + 2 H2O + log_k 12.76 + delta_h 0 kcal +2 H+ + Valerate- + Cr(OH)2+ = CrValerate+2 + 2 H2O + log_k 12.75 + delta_h 0 kcal Isobutyrate- + Pb+2 = PbIsobutyrate+ - log_k 2.67 - delta_h 0 kcal + log_k 2.67 + delta_h 0 kcal Isovalerate- + Pb+2 = PbIsovalerate+ - log_k 2.05 - delta_h 0 kcal + log_k 2.05 + delta_h 0 kcal Valerate- + Pb+2 = PbValerate+ - log_k 2.06 - delta_h 0 kcal + log_k 2.06 + delta_h 0 kcal Benzoate- + Pb+2 = PbBenzoate+ - log_k 2.5 - delta_h 0 kcal + log_k 2.5 + delta_h 0 kcal Benzoate- + Mg+2 = MgBenzoate+ - log_k 0.1 - delta_h 0 kcal + log_k 0.1 + delta_h 0 kcal Benzoate- + Ca+2 = CaBenzoate+ - log_k 0.2 - delta_h 0 kcal + log_k 0.2 + delta_h 0 kcal Benzoate- + Zn+2 = ZnBenzoate+ - log_k 1.4 - delta_h 0 kcal + log_k 1.4 + delta_h 0 kcal Isophthalate-2 + Pb+2 = PbIsophthalate - log_k 2.17 - delta_h 0 kcal -2Isophthalate-2 + Pb+2 = PbIsophthalate2-2 - log_k 3.36 - delta_h 0 kcal + log_k 2.17 + delta_h 0 kcal +2 Isophthalate-2 + Pb+2 = PbIsophthalate2-2 + log_k 3.36 + delta_h 0 kcal Isophthalate-2 + Pb+2 + H+ = PbIsophthalateH+ - log_k 6.28 - delta_h 0 kcal -2H+ + Isobutyrate- + Hg(OH)2 = HgIsobutyrate+ + 2H2O - log_k 10.687 - delta_h 0 kcal -2H+ + Butanoate- + Hg(OH)2 = HgButanoate+ + 2H2O - log_k 10.097 - delta_h 0 kcal -2H+ + Isovalerate- + Hg(OH)2 = HgIsovalerate+ + 2H2O - log_k 10.717 - delta_h 0 kcal -2H+ + Valerate- + Hg(OH)2 = HgValerate+ + 2H2O - log_k 10.727 - delta_h 0 kcal -2H+ + Phthalate-2 + Hg(OH)2 = HgPhthalate + 2H2O - log_k 10.997 - delta_h 0 kcal + log_k 6.28 + delta_h 0 kcal +2 H+ + Isobutyrate- + Hg(OH)2 = HgIsobutyrate+ + 2 H2O + log_k 10.687 + delta_h 0 kcal +2 H+ + Butanoate- + Hg(OH)2 = HgButanoate+ + 2 H2O + log_k 10.097 + delta_h 0 kcal +2 H+ + Isovalerate- + Hg(OH)2 = HgIsovalerate+ + 2 H2O + log_k 10.717 + delta_h 0 kcal +2 H+ + Valerate- + Hg(OH)2 = HgValerate+ + 2 H2O + log_k 10.727 + delta_h 0 kcal +2 H+ + Phthalate-2 + Hg(OH)2 = HgPhthalate + 2 H2O + log_k 10.997 + delta_h 0 kcal Isobutyrate- + Ni+2 = NiIsobutyrate+ - log_k 1.23 - delta_h 0 kcal + log_k 1.23 + delta_h 0 kcal Isovalerate- + Ni+2 = NiIsovalerate+ - log_k 1.27 - delta_h 0 kcal + log_k 1.27 + delta_h 0 kcal Valerate- + Ni+2 = NiValerate+ - log_k 1.26 - delta_h 0 kcal + log_k 1.26 + delta_h 0 kcal Benzoate- + Ni+2 = NiBenzoate+ - log_k 1.4 - delta_h 0 kcal + log_k 1.4 + delta_h 0 kcal Para_acetate- + Ni+2 = NiPara_acetate+ - log_k 0.65 - delta_h 0 kcal -2Para_acetate- + Ni+2 = NiPara_acetate2 - log_k 0.99 - delta_h 0 kcal + log_k 0.65 + delta_h 0 kcal +2 Para_acetate- + Ni+2 = NiPara_acetate2 + log_k 0.99 + delta_h 0 kcal Phthalate-2 + Ni+2 + H+ = NiPhthalateH+ - log_k 6.1 - delta_h 0 kcal + log_k 6.1 + delta_h 0 kcal Cr+2 + Edta-4 + H+ = CrHEdta- - log_k 6.1 - delta_h 0 kcal -Cr(OH)2+ + Propanoate- + 2H+ = CrPropanoate+2 + 2H2O - log_k 14.32 - delta_h 0 kcal -Cr(OH)2+ + 2Propanoate- + 2H+ = CrPropanoate2+ + 2H2O - log_k 16.66 - delta_h 0 kcal -Cr(OH)2+ + 3Propanoate- + 2H+ = CrPropanoate3 + 2H2O - log_k 19.32 - delta_h 0 kcal + log_k 6.1 + delta_h 0 kcal +Cr(OH)2+ + Propanoate- + 2 H+ = CrPropanoate+2 + 2 H2O + log_k 14.32 + delta_h 0 kcal +Cr(OH)2+ + 2 Propanoate- + 2 H+ = CrPropanoate2+ + 2 H2O + log_k 16.66 + delta_h 0 kcal +Cr(OH)2+ + 3 Propanoate- + 2 H+ = CrPropanoate3 + 2 H2O + log_k 19.32 + delta_h 0 kcal Cr+2 + Acetate- = CrAcetate+ - log_k 1.8 - delta_h 0 kcal -Cr+2 + 2Acetate- = CrAcetate2 - log_k 2.92 - delta_h 0 kcal + log_k 1.8 + delta_h 0 kcal +Cr+2 + 2 Acetate- = CrAcetate2 + log_k 2.92 + delta_h 0 kcal Cu+2 + Edta-4 = CuEdta-2 - log_k 18.785 - delta_h 0 kcal + log_k 18.785 + delta_h 0 kcal Cu+2 + Edta-4 + H+ = CuHEdta- - log_k 11.195 - delta_h 0 kcal -Cu+2 + 2Acetate- = CuAcetate2 - log_k 3.63 - delta_h 0 kcal -Cu+2 + 3Acetate- = CuAcetate3- - log_k 3.1 - delta_h 0 kcal -Cu+2 + 4Acetate- = CuAcetate4-2 - log_k 2.9 - delta_h 0 kcal + log_k 11.195 + delta_h 0 kcal +Cu+2 + 2 Acetate- = CuAcetate2 + log_k 3.63 + delta_h 0 kcal +Cu+2 + 3 Acetate- = CuAcetate3- + log_k 3.1 + delta_h 0 kcal +Cu+2 + 4 Acetate- = CuAcetate4-2 + log_k 2.9 + delta_h 0 kcal Cu+2 + Propanoate- = CuPropanoate+ - log_k 2.22 - delta_h 0 kcal -Cu+2 + 2Propanoate- = CuPropanoate2 - log_k 2.62 - delta_h 0 kcal -Cu+2 + 3Propanoate- = CuPropanoate3- - log_k 2.3 - delta_h 0 kcal -Cu+2 + 4Propanoate- = CuPropanoate4-2 - log_k 2.7 - delta_h 0 kcal -Cu+2 + 2Methylamine = CuMethylamine2+2 - log_k 7.51 - delta_h 0 kcal + log_k 2.22 + delta_h 0 kcal +Cu+2 + 2 Propanoate- = CuPropanoate2 + log_k 2.62 + delta_h 0 kcal +Cu+2 + 3 Propanoate- = CuPropanoate3- + log_k 2.3 + delta_h 0 kcal +Cu+2 + 4 Propanoate- = CuPropanoate4-2 + log_k 2.7 + delta_h 0 kcal +Cu+2 + 2 Methylamine = CuMethylamine2+2 + log_k 7.51 + delta_h 0 kcal Cu+2 + Dimethylamine = CuDimethylamine+2 - log_k 3.21 - delta_h 0 kcal -Cu+2 + 2Dimethylamine = CuDimethylamine2+2 - log_k 5.66 - delta_h 0 kcal -Cu+2 + 3Dimethylamine = CuDimethylamine3+2 - log_k 7.26 - delta_h 0 kcal + log_k 3.21 + delta_h 0 kcal +Cu+2 + 2 Dimethylamine = CuDimethylamine2+2 + log_k 5.66 + delta_h 0 kcal +Cu+2 + 3 Dimethylamine = CuDimethylamine3+2 + log_k 7.26 + delta_h 0 kcal Cu+2 + Butanoate- = CuButanoate+ - log_k 2.14 - delta_h 0 kcal -Cu+2 + 2Butanoate- = CuButanoate2 - log_k 2.6 - delta_h 0 kcal -Cu+2 + 3Butanoate- = CuButanoate3- - log_k 2.3 - delta_h 0 kcal -Cu+2 + 4Butanoate- = CuButanoate4-2 - log_k 2.95 - delta_h 0 kcal + log_k 2.14 + delta_h 0 kcal +Cu+2 + 2 Butanoate- = CuButanoate2 + log_k 2.6 + delta_h 0 kcal +Cu+2 + 3 Butanoate- = CuButanoate3- + log_k 2.3 + delta_h 0 kcal +Cu+2 + 4 Butanoate- = CuButanoate4-2 + log_k 2.95 + delta_h 0 kcal Cu+2 + Isobutyrate- = CuIsobutyrate+ - log_k 2.17 - delta_h 0 kcal -Cu+2 + 2Isobutyrate- = CuIsobutyrate2 - log_k 2.7 - delta_h 0 kcal + log_k 2.17 + delta_h 0 kcal +Cu+2 + 2 Isobutyrate- = CuIsobutyrate2 + log_k 2.7 + delta_h 0 kcal Pb+2 + Citrate-3 = PbCitrate- - log_k 4.34 - delta_h 0 kcal -Pb+2 + 2Citrate-3 = PbCitrate2-4 - log_k 6.08 - delta_h 0 kcal -Pb+2 + 3Citrate-3 = PbCitrate3-7 - log_k 6.97 - delta_h 0 kcal + log_k 4.34 + delta_h 0 kcal +Pb+2 + 2 Citrate-3 = PbCitrate2-4 + log_k 6.08 + delta_h 0 kcal +Pb+2 + 3 Citrate-3 = PbCitrate3-7 + log_k 6.97 + delta_h 0 kcal Pb+2 + Nta-3 = PbNta- - log_k 11.6233 - delta_h 0 kcal + log_k 11.6233 + delta_h 0 kcal Pb+2 + Nta-3 + H+ = PbHNta - log_k 3.795 - delta_h 0 kcal + log_k 3.795 + delta_h 0 kcal Pb+2 + Edta-4 + H+ = PbHEdta- - log_k 9.68 - delta_h 0 kcal -Pb+2 + Edta-4 + 2H+ = PbH2Edta - log_k 6.22 - delta_h 0 kcal + log_k 9.68 + delta_h 0 kcal +Pb+2 + Edta-4 + 2 H+ = PbH2Edta + log_k 6.22 + delta_h 0 kcal Pb+2 + Acetate- = PbAcetate+ - log_k 2.87 - delta_h 0 kcal -Pb+2 + 2Acetate- = PbAcetate2 - log_k 4.08 - delta_h 0 kcal -Pb+2 + 3Acetate- = PbAcetate3- - log_k 3.59 - delta_h 0 kcal + log_k 2.87 + delta_h 0 kcal +Pb+2 + 2 Acetate- = PbAcetate2 + log_k 4.08 + delta_h 0 kcal +Pb+2 + 3 Acetate- = PbAcetate3- + log_k 3.59 + delta_h 0 kcal Pb+2 + Propanoate- = PbPropanoate+ - log_k 2.64 - delta_h 0 kcal -Pb+2 + 2Propanoate- = PbPropanoate2 - log_k 4.15 - delta_h 0 kcal -Pb+2 + 3Propanoate- = PbPropanoate3- - log_k 2.99 - delta_h 0 kcal -Pb+2 + 4Propanoate- = PbPropanoate4-2 - log_k 4.18 - delta_h 0 kcal + log_k 2.64 + delta_h 0 kcal +Pb+2 + 2 Propanoate- = PbPropanoate2 + log_k 4.15 + delta_h 0 kcal +Pb+2 + 3 Propanoate- = PbPropanoate3- + log_k 2.99 + delta_h 0 kcal +Pb+2 + 4 Propanoate- = PbPropanoate4-2 + log_k 4.18 + delta_h 0 kcal Pb+2 + Butanoate- = PbButanoate+ - log_k 2.125 - delta_h 0 kcal -Pb+2 + 2Butanoate- = PbButanoate2 - log_k 3.735 - delta_h 0 kcal -Pb+2 + 3Butanoate- = PbButanoate3- - log_k 4.125 - delta_h 0 kcal -Pb+2 + 4Butanoate- = PbButanoate4-2 - log_k 4.43 - delta_h 0 kcal + log_k 2.125 + delta_h 0 kcal +Pb+2 + 2 Butanoate- = PbButanoate2 + log_k 3.735 + delta_h 0 kcal +Pb+2 + 3 Butanoate- = PbButanoate3- + log_k 4.125 + delta_h 0 kcal +Pb+2 + 4 Butanoate- = PbButanoate4-2 + log_k 4.43 + delta_h 0 kcal Ni+2 + Citrate-3 = NiCitrate- - log_k 6.62 - delta_h 0 kcal + log_k 6.62 + delta_h 0 kcal Ni+2 + Citrate-3 + H+ = NiCitrateH - log_k 4.09 - delta_h 0 kcal -Ni+2 + Citrate-3 + 2H+ = NiCitrateH2+ - log_k 2.13 - delta_h 0 kcal + log_k 4.09 + delta_h 0 kcal +Ni+2 + Citrate-3 + 2 H+ = NiCitrateH2+ + log_k 2.13 + delta_h 0 kcal Ni+2 + Edta-4 = NiEdta-2 - log_k 20.33 - delta_h 0 kcal + log_k 20.33 + delta_h 0 kcal Ni+2 + Edta-4 + H+ = NiHEdta- - log_k 11.56 - delta_h 0 kcal + log_k 11.56 + delta_h 0 kcal Ni+2 + Propanoate- = NiPropanoate+ - log_k 0.73 - delta_h 0 kcal -Ni+2 + 2Propanoate- = NiPropanoate2 - log_k 0.8 - delta_h 0 kcal -Ni+2 + 3Propanoate- = NiPropanoate3- - log_k 0.97 - delta_h 0 kcal + log_k 0.73 + delta_h 0 kcal +Ni+2 + 2 Propanoate- = NiPropanoate2 + log_k 0.8 + delta_h 0 kcal +Ni+2 + 3 Propanoate- = NiPropanoate3- + log_k 0.97 + delta_h 0 kcal Ni+2 + Butanoate- = NiButanoate+ - log_k 0.77 - delta_h 0 kcal -Ni+2 + 2Butanoate- = NiButanoate2 - log_k 0.85 - delta_h 0 kcal -Ni+2 + 3Butanoate- = NiButanoate3- - log_k 1.34 - delta_h 0 kcal + log_k 0.77 + delta_h 0 kcal +Ni+2 + 2 Butanoate- = NiButanoate2 + log_k 0.85 + delta_h 0 kcal +Ni+2 + 3 Butanoate- = NiButanoate3- + log_k 1.34 + delta_h 0 kcal Ni+2 + Npropylamine = NiNpropylamine+2 - log_k 2.81 - delta_h 0 kcal -Ni+2 + 2Npropylamine = NiNpropylamine2+2 - log_k 5.02 - delta_h 0 kcal -Ni+2 + 3Npropylamine = NiNpropylamine3+2 - log_k 6.79 - delta_h 0 kcal -Ni+2 + 4Npropylamine = NiNpropylamine4+2 - log_k 8.31 - delta_h 0 kcal + log_k 2.81 + delta_h 0 kcal +Ni+2 + 2 Npropylamine = NiNpropylamine2+2 + log_k 5.02 + delta_h 0 kcal +Ni+2 + 3 Npropylamine = NiNpropylamine3+2 + log_k 6.79 + delta_h 0 kcal +Ni+2 + 4 Npropylamine = NiNpropylamine4+2 + log_k 8.31 + delta_h 0 kcal Ni+2 + Isopropylamine = NiIsopropylamine+2 - log_k 2.71 - delta_h 0 kcal -Ni+2 + 2Isopropylamine = NiIsopropylamine2+2 - log_k 4.86 - delta_h 0 kcal -Ni+2 + 3Isopropylamine = NiIsopropylamine3+2 - log_k 6.57 - delta_h 0 kcal -Ni+2 + 4Isopropylamine = NiIsopropylamine4+2 - log_k 7.83 - delta_h 0 kcal -Ni+2 + 5Isopropylamine = NiIsopropylamine5+2 - log_k 8.43 - delta_h 0 kcal + log_k 2.71 + delta_h 0 kcal +Ni+2 + 2 Isopropylamine = NiIsopropylamine2+2 + log_k 4.86 + delta_h 0 kcal +Ni+2 + 3 Isopropylamine = NiIsopropylamine3+2 + log_k 6.57 + delta_h 0 kcal +Ni+2 + 4 Isopropylamine = NiIsopropylamine4+2 + log_k 7.83 + delta_h 0 kcal +Ni+2 + 5 Isopropylamine = NiIsopropylamine5+2 + log_k 8.43 + delta_h 0 kcal Ag+ + Diethylamine = AgDiethylamine+ - log_k 3.965 - delta_h 0 kcal -Ag+ + 2Diethylamine = AgDiethylamine2+ - log_k 7.02 - delta_h 0 kcal + log_k 3.965 + delta_h 0 kcal +Ag+ + 2 Diethylamine = AgDiethylamine2+ + log_k 7.02 + delta_h 0 kcal Ag+ + Methylamine = AgMethylamine+ - log_k 3.18 - delta_h 0 kcal -Ag+ + 2Methylamine = AgMethylamine2+ - log_k 7.14 - delta_h 0 kcal + log_k 3.18 + delta_h 0 kcal +Ag+ + 2 Methylamine = AgMethylamine2+ + log_k 7.14 + delta_h 0 kcal Ag+ + Hexylamine = AgHexylamine+ - log_k 3.66 - delta_h 0 kcal -Ag+ + 2Hexylamine = AgHexylamine2+ - log_k 7.35 - delta_h 0 kcal + log_k 3.66 + delta_h 0 kcal +Ag+ + 2 Hexylamine = AgHexylamine2+ + log_k 7.35 + delta_h 0 kcal Ag+ + Isopropylamine = AgIsopropylamine+ - log_k 3.19 - delta_h 0 kcal -Ag+ + 2Isopropylamine = AgIsopropylamine2+ - log_k 6.85 - delta_h 0 kcal + log_k 3.19 + delta_h 0 kcal +Ag+ + 2 Isopropylamine = AgIsopropylamine2+ + log_k 6.85 + delta_h 0 kcal Ag+ + Nbutylamine = AgNbutylamine+ - log_k 3.55 - delta_h 0 kcal -Ag+ + 2Nbutylamine = AgNbutylamine2+ - log_k 7.77 - delta_h 0 kcal + log_k 3.55 + delta_h 0 kcal +Ag+ + 2 Nbutylamine = AgNbutylamine2+ + log_k 7.77 + delta_h 0 kcal Ag+ + Glutamate-2 = AgGlutamate- - log_k 3.79 - delta_h 0 kcal -Ag+ + 2Glutamate-2 = AgGlutamate2-3 - log_k 6.55 - delta_h 0 kcal + log_k 3.79 + delta_h 0 kcal +Ag+ + 2 Glutamate-2 = AgGlutamate2-3 + log_k 6.55 + delta_h 0 kcal Ag+ + Nta-3 = AgNta-2 - log_k 5.36 - delta_h 0 kcal + log_k 5.36 + delta_h 0 kcal Ag+ + Edta-4 = AgEdta-3 - log_k 7.355 - delta_h 0 kcal -Ag+ + 2Edta-4 = AgEdta2-7 - log_k 11.355 - delta_h 0 kcal + log_k 7.355 + delta_h 0 kcal +Ag+ + 2 Edta-4 = AgEdta2-7 + log_k 11.355 + delta_h 0 kcal Ag+ + Edta-4 + H+ = AgHEdta-2 - log_k 3.36 - delta_h 0 kcal + log_k 3.36 + delta_h 0 kcal Ag+ + Two_methylpyridine = AgTwo_methylpyridine+ - log_k 2.32 - delta_h 0 kcal -Ag+ + 2Two_methylpyridine = AgTwo_methylpyridine2+ - log_k 4.68 - delta_h 0 kcal + log_k 2.32 + delta_h 0 kcal +Ag+ + 2 Two_methylpyridine = AgTwo_methylpyridine2+ + log_k 4.68 + delta_h 0 kcal Ag+ + Three_methylpyridine = AgThree_methylpyridine+ - log_k 2.2 - delta_h 0 kcal -Ag+ + 2Three_methylpyridine = AgThree_methylpyridine2+ - log_k 4.46 - delta_h 0 kcal + log_k 2.2 + delta_h 0 kcal +Ag+ + 2 Three_methylpyridine = AgThree_methylpyridine2+ + log_k 4.46 + delta_h 0 kcal Ag+ + Four_methylpyridine = AgFour_methylpyridine+ - log_k 2.21 - delta_h 0 kcal -Ag+ + 2Four_methylpyridine = AgFour_methylpyridine2+ - log_k 4.67 - delta_h 0 kcal + log_k 2.21 + delta_h 0 kcal +Ag+ + 2 Four_methylpyridine = AgFour_methylpyridine2+ + log_k 4.67 + delta_h 0 kcal Ag+ + Npropylamine = AgNpropylamine+ - log_k 3.47 - delta_h 0 kcal -Ag+ + 2Npropylamine = AgNpropylamine2+ - log_k 7.51 - delta_h 0 kcal + log_k 3.47 + delta_h 0 kcal +Ag+ + 2 Npropylamine = AgNpropylamine2+ + log_k 7.51 + delta_h 0 kcal Zn+2 + Glutamate-2 = ZnGlutamate - log_k 3.79 - delta_h 0 kcal -Zn+2 + 2Glutamate-2 = ZnGlutamate2-2 - log_k 8.25 - delta_h 0 kcal -Zn+2 + 3Glutamate-2 = ZnGlutamate3-4 - log_k 9.8 - delta_h 0 kcal + log_k 3.79 + delta_h 0 kcal +Zn+2 + 2 Glutamate-2 = ZnGlutamate2-2 + log_k 8.25 + delta_h 0 kcal +Zn+2 + 3 Glutamate-2 = ZnGlutamate3-4 + log_k 9.8 + delta_h 0 kcal Zn+2 + Three_methylpyridine = ZnThree_methylpyridine+2 - log_k 1 - delta_h 0 kcal -Zn+2 + 2Three_methylpyridine = ZnThree_methylpyridine2+2 - log_k 2.1 - delta_h 0 kcal -Zn+2 + 3Three_methylpyridine = ZnThree_methylpyridine3+2 - log_k 2.6 - delta_h 0 kcal -Zn+2 + 4Three_methylpyridine = ZnThree_methylpyridine4+2 - log_k 3.7 - delta_h 0 kcal + log_k 1 + delta_h 0 kcal +Zn+2 + 2 Three_methylpyridine = ZnThree_methylpyridine2+2 + log_k 2.1 + delta_h 0 kcal +Zn+2 + 3 Three_methylpyridine = ZnThree_methylpyridine3+2 + log_k 2.6 + delta_h 0 kcal +Zn+2 + 4 Three_methylpyridine = ZnThree_methylpyridine4+2 + log_k 3.7 + delta_h 0 kcal Zn+2 + Glycine- = ZnGlycine+ - log_k 5.38 - delta_h 0 kcal -Zn+2 + 2Glycine- = ZnGlycine2 - log_k 9.81 - delta_h 0 kcal -Zn+2 + 3Glycine- = ZnGlycine3- - log_k 12.3 - delta_h 0 kcal + log_k 5.38 + delta_h 0 kcal +Zn+2 + 2 Glycine- = ZnGlycine2 + log_k 9.81 + delta_h 0 kcal +Zn+2 + 3 Glycine- = ZnGlycine3- + log_k 12.3 + delta_h 0 kcal Zn+2 + Citrate-3 = ZnCitrate- - log_k 6.1 - delta_h 0 kcal -Zn+2 + 2Citrate-3 = ZnCitrate2-4 - log_k 6.7 - delta_h 0 kcal + log_k 6.1 + delta_h 0 kcal +Zn+2 + 2 Citrate-3 = ZnCitrate2-4 + log_k 6.7 + delta_h 0 kcal Zn+2 + Citrate-3 + H+ = ZnCitrateH - log_k 3.78 - delta_h 0 kcal -Zn+2 + Citrate-3 + 2H+ = ZnCitrateH2+ - log_k 1.68 - delta_h 0 kcal + log_k 3.78 + delta_h 0 kcal +Zn+2 + Citrate-3 + 2 H+ = ZnCitrateH2+ + log_k 1.68 + delta_h 0 kcal Zn+2 + Phthalate-2 = ZnPhthalate - log_k 2.91 - delta_h 0 kcal -Zn+2 + 2Phthalate-2 = ZnPhthalate2-2 - log_k 4.2 - delta_h 0 kcal + log_k 2.91 + delta_h 0 kcal +Zn+2 + 2 Phthalate-2 = ZnPhthalate2-2 + log_k 4.2 + delta_h 0 kcal Pb+2 + Glutamate-2 = PbGlutamate - log_k 4.7 - delta_h 0 kcal -Pb+2 + 2Glutamate-2 = PbGlutamate2-2 - log_k 7.55 - delta_h 0 kcal + log_k 4.7 + delta_h 0 kcal +Pb+2 + 2 Glutamate-2 = PbGlutamate2-2 + log_k 7.55 + delta_h 0 kcal Pb+2 + Edta-4 = PbEdta-2 - log_k 17.88 - delta_h 0 kcal + log_k 17.88 + delta_h 0 kcal Pb+2 + Phthalate-2 = PbPhthalate - log_k 2.78 - delta_h 0 kcal -Pb+2 + 2Phthalate-2 = PbPhthalate2-2 - log_k 4.01 - delta_h 0 kcal + log_k 2.78 + delta_h 0 kcal +Pb+2 + 2 Phthalate-2 = PbPhthalate2-2 + log_k 4.01 + delta_h 0 kcal Pb+2 + Phthalate-2 + H+ = PbPhthalateH+ - log_k 6.56 - delta_h 0 kcal -Pb+2 + 4Acetate- = PbAcetate4-2 - log_k 3.4 - delta_h 0 kcal + log_k 6.56 + delta_h 0 kcal +Pb+2 + 4 Acetate- = PbAcetate4-2 + log_k 3.4 + delta_h 0 kcal Cu+2 + Nta-3 = CuNta- - log_k 13.1 - delta_h 0 kcal -Cu+2 + 2Nta-3 = CuNta2-4 - log_k 17.5 - delta_h 0 kcal + log_k 13.1 + delta_h 0 kcal +Cu+2 + 2 Nta-3 = CuNta2-4 + log_k 17.5 + delta_h 0 kcal Cu+2 + Methylamine = CuMethylamine+2 - log_k 4.11 - delta_h 0 kcal -Cu+2 + 3Methylamine = CuMethylamine3+2 - log_k 10.21 - delta_h 0 kcal -Cu+2 + 4Methylamine = CuMethylamine4+2 - log_k 12.08 - delta_h 0 kcal + log_k 4.11 + delta_h 0 kcal +Cu+2 + 3 Methylamine = CuMethylamine3+2 + log_k 10.21 + delta_h 0 kcal +Cu+2 + 4 Methylamine = CuMethylamine4+2 + log_k 12.08 + delta_h 0 kcal Cu+2 + Three_methylpyridine = CuThree_methylpyridine+2 - log_k 2.74 - delta_h 0 kcal -Cu+2 + 2Three_methylpyridine = CuThree_methylpyridine2+2 - log_k 4.8 - delta_h 0 kcal -Cu+2 + 3Three_methylpyridine = CuThree_methylpyridine3+2 - log_k 6.3 - delta_h 0 kcal -Cu+2 + 4Three_methylpyridine = CuThree_methylpyridine4+2 - log_k 7.2 - delta_h 0 kcal + log_k 2.74 + delta_h 0 kcal +Cu+2 + 2 Three_methylpyridine = CuThree_methylpyridine2+2 + log_k 4.8 + delta_h 0 kcal +Cu+2 + 3 Three_methylpyridine = CuThree_methylpyridine3+2 + log_k 6.3 + delta_h 0 kcal +Cu+2 + 4 Three_methylpyridine = CuThree_methylpyridine4+2 + log_k 7.2 + delta_h 0 kcal Cu+2 + Four_methylpyridine = CuFour_methylpyridine+2 - log_k 2.88 - delta_h 0 kcal -Cu+2 + 2Four_methylpyridine = CuFour_methylpyridine2+2 - log_k 5.16 - delta_h 0 kcal -Cu+2 + 3Four_methylpyridine = CuFour_methylpyridine3+2 - log_k 6.77 - delta_h 0 kcal -Cu+2 + 4Four_methylpyridine = CuFour_methylpyridine4+2 - log_k 8.08 - delta_h 0 kcal -Cu+2 + 5Four_methylpyridine = CuFour_methylpyridine5+2 - log_k 8.3 - delta_h 0 kcal + log_k 2.88 + delta_h 0 kcal +Cu+2 + 2 Four_methylpyridine = CuFour_methylpyridine2+2 + log_k 5.16 + delta_h 0 kcal +Cu+2 + 3 Four_methylpyridine = CuFour_methylpyridine3+2 + log_k 6.77 + delta_h 0 kcal +Cu+2 + 4 Four_methylpyridine = CuFour_methylpyridine4+2 + log_k 8.08 + delta_h 0 kcal +Cu+2 + 5 Four_methylpyridine = CuFour_methylpyridine5+2 + log_k 8.3 + delta_h 0 kcal # Duplicate entry #Cu+2 + Glutamate-2 = CuGlutamate # log_k 8.33 # delta_h 0 kcal Cu+2 + Citrate-3 = CuCitrate- - log_k 7.26 - delta_h 0 kcal -Cu+2 + 2Citrate-3 = CuCitrate2-4 - log_k 8.72 - delta_h 0 kcal + log_k 7.26 + delta_h 0 kcal +Cu+2 + 2 Citrate-3 = CuCitrate2-4 + log_k 8.72 + delta_h 0 kcal Cu+2 + Citrate-3 + H+ = CuHCitrate - log_k 4.27 - delta_h 0 kcal -Cu+2 + Citrate-3 + 2H+ = CuH2Citrate+ - log_k 2.2 - delta_h 0 kcal + log_k 4.27 + delta_h 0 kcal +Cu+2 + Citrate-3 + 2 H+ = CuH2Citrate+ + log_k 2.2 + delta_h 0 kcal Cu+2 + Isovalerate- = CuIsovalerate+ - log_k 2.08 - delta_h 0 kcal + log_k 2.08 + delta_h 0 kcal Cu+2 + Phthalate-2 = CuPhthalate - log_k 4.04 - delta_h 0 kcal + log_k 4.04 + delta_h 0 kcal Cu+2 + Phthalate-2 + H+ = CuPhthalateH+ - log_k 6.74 - delta_h 0 kcal - -gamma 4 0 + log_k 6.74 + delta_h 0 kcal + -gamma 4 0 Cu+2 + Valerate- = CuValerate+ - log_k 2.12 - delta_h 0 kcal -Cu+2 + 2Valerate- = CuValerate2 - log_k 3 - delta_h 0 kcal + log_k 2.12 + delta_h 0 kcal +Cu+2 + 2 Valerate- = CuValerate2 + log_k 3 + delta_h 0 kcal Ba+2 + Edta-4 = BaEdta-2 - log_k 8 - delta_h 0 kcal + log_k 8 + delta_h 0 kcal Ba+2 + Citrate-3 = BaCitrate- - log_k 4.06 - delta_h 0 kcal + log_k 4.06 + delta_h 0 kcal Ba+2 + Citrate-3 + H+ = BaCitrateH - log_k 2.7 - delta_h 0 kcal -Ba+2 + Citrate-3 + 2H+ = BaCitrateH2+ - log_k 1.27 - delta_h 0 kcal + log_k 2.7 + delta_h 0 kcal +Ba+2 + Citrate-3 + 2 H+ = BaCitrateH2+ + log_k 1.27 + delta_h 0 kcal Ba+2 + Propanoate- = BaPropanoate+ - log_k 0.34 - delta_h 0 kcal + log_k 0.34 + delta_h 0 kcal Ba+2 + Butanoate- = BaButanoate+ - log_k 0.94 - delta_h 0 kcal + log_k 0.94 + delta_h 0 kcal Cr+2 + Edta-4 = CrEdta-2 - log_k 13.61 - delta_h 0 kcal + log_k 13.61 + delta_h 0 kcal Ni+2 + Two_methylpyridine = NiTwo_methylpyridine+2 - log_k 0.4 - delta_h 0 kcal + log_k 0.4 + delta_h 0 kcal Ni+2 + Three_methylpyridine = NiThree_methylpyridine+2 - log_k 2.02 - delta_h 0 kcal -Ni+2 + 2Three_methylpyridine = NiThree_methylpyridine2+2 - log_k 3.3 - delta_h 0 kcal -Ni+2 + 3Three_methylpyridine = NiThree_methylpyridine3+2 - log_k 4.1 - delta_h 0 kcal -Ni+2 + 4Three_methylpyridine = NiThree_methylpyridine4+2 - log_k 4.6 - delta_h 0 kcal + log_k 2.02 + delta_h 0 kcal +Ni+2 + 2 Three_methylpyridine = NiThree_methylpyridine2+2 + log_k 3.3 + delta_h 0 kcal +Ni+2 + 3 Three_methylpyridine = NiThree_methylpyridine3+2 + log_k 4.1 + delta_h 0 kcal +Ni+2 + 4 Three_methylpyridine = NiThree_methylpyridine4+2 + log_k 4.6 + delta_h 0 kcal Ni+2 + Four_methylpyridine = NiFour_methylpyridine+2 - log_k 2.11 - delta_h 0 kcal -Ni+2 + 2Four_methylpyridine = NiFour_methylpyridine2+2 - log_k 3.59 - delta_h 0 kcal -Ni+2 + 3Four_methylpyridine = NiFour_methylpyridine3+2 - log_k 4.34 - delta_h 0 kcal -Ni+2 + 4Four_methylpyridine = NiFour_methylpyridine4+2 - log_k 4.7 - delta_h 0 kcal - -gamma 0 0.04 -Ni+2 + Diethylamine = NiDiethylamine1+2 - log_k 2.78 - delta_h 0 kcal -Ni+2 + 2Diethylamine = NiDiethylamine2+2 - log_k 4.97 - delta_h 0 kcal -Ni+2 + 3Diethylamine = NiDiethylamine3+2 - log_k 6.72 - delta_h 0 kcal -Ni+2 + 4Diethylamine = NiDiethylamine4+2 - log_k 7.93 - delta_h 0 kcal -Ni+2 + 5Diethylamine = NiDiethylamine5+2 - log_k 8.87 - delta_h 0 kcal -Ni+2 + 3Glycine- = NiGlycine3- - log_k 14.2 - delta_h 0 kcal + log_k 2.11 + delta_h 0 kcal +Ni+2 + 2 Four_methylpyridine = NiFour_methylpyridine2+2 + log_k 3.59 + delta_h 0 kcal +Ni+2 + 3 Four_methylpyridine = NiFour_methylpyridine3+2 + log_k 4.34 + delta_h 0 kcal +Ni+2 + 4 Four_methylpyridine = NiFour_methylpyridine4+2 + log_k 4.7 + delta_h 0 kcal + -gamma 0 0.04 +Ni+2 + Diethylamine = NiDiethylamine+2 + log_k 2.78 + delta_h 0 kcal +Ni+2 + 2 Diethylamine = NiDiethylamine2+2 + log_k 4.97 + delta_h 0 kcal +Ni+2 + 3 Diethylamine = NiDiethylamine3+2 + log_k 6.72 + delta_h 0 kcal +Ni+2 + 4 Diethylamine = NiDiethylamine4+2 + log_k 7.93 + delta_h 0 kcal +Ni+2 + 5 Diethylamine = NiDiethylamine5+2 + log_k 8.87 + delta_h 0 kcal +Ni+2 + 3 Glycine- = NiGlycine3- + log_k 14.2 + delta_h 0 kcal Cd+2 + Three_methylpyridine = CdThree_methylpyridine+2 - log_k 1.62 - delta_h 0 kcal -Cd+2 + 2Three_methylpyridine = CdThree_methylpyridine2+2 - log_k 2.8 - delta_h 0 kcal -Cd+2 + 3Three_methylpyridine = CdThree_methylpyridine3+2 - log_k 3.6 - delta_h 0 kcal -Cd+2 + 4Three_methylpyridine = CdThree_methylpyridine4+2 - log_k 4 - delta_h 0 kcal + log_k 1.62 + delta_h 0 kcal +Cd+2 + 2 Three_methylpyridine = CdThree_methylpyridine2+2 + log_k 2.8 + delta_h 0 kcal +Cd+2 + 3 Three_methylpyridine = CdThree_methylpyridine3+2 + log_k 3.6 + delta_h 0 kcal +Cd+2 + 4 Three_methylpyridine = CdThree_methylpyridine4+2 + log_k 4 + delta_h 0 kcal Cd+2 + Four_methylpyridine = CdFour_methylpyridine+2 - log_k 1.51 - delta_h 0 kcal -Cd+2 + 2Four_methylpyridine = CdFour_methylpyridine2+2 - log_k 2.5 - delta_h 0 kcal -Cd+2 + 3Four_methylpyridine = CdFour_methylpyridine3+2 - log_k 2.9 - delta_h 0 kcal -Cd+2 + 4Four_methylpyridine = CdFour_methylpyridine4+2 - log_k 4 - delta_h 0 kcal -Cd+2 + 3Glycine- = CdGlycine3- - log_k 10.7 - delta_h 0 kcal -Cd+2 + 2Phthalate-2 = CdPhthalate2-2 - log_k 2.88 - delta_h 0 kcal + log_k 1.51 + delta_h 0 kcal +Cd+2 + 2 Four_methylpyridine = CdFour_methylpyridine2+2 + log_k 2.5 + delta_h 0 kcal +Cd+2 + 3 Four_methylpyridine = CdFour_methylpyridine3+2 + log_k 2.9 + delta_h 0 kcal +Cd+2 + 4 Four_methylpyridine = CdFour_methylpyridine4+2 + log_k 4 + delta_h 0 kcal +Cd+2 + 3 Glycine- = CdGlycine3- + log_k 10.7 + delta_h 0 kcal +Cd+2 + 2 Phthalate-2 = CdPhthalate2-2 + log_k 2.88 + delta_h 0 kcal Cd+2 + Phthalate-2 + H+ = CdPhthalateH+ - log_k 5.88 - delta_h 0 kcal + log_k 5.88 + delta_h 0 kcal Cd+2 + Isovalerate- = CdIsovalerate+ - log_k 1.34 - delta_h 0 kcal -Cd+2 + 2Isovalerate- = CdIsovalerate2 - log_k 2.3 - delta_h 0 kcal -Cd+2 + 3Isovalerate- = CdIsovalerate3- - log_k 2.5 - delta_h 0 kcal -Cd+2 + 4Isovalerate- = CdIsovalerate4-2 - log_k 2 - delta_h 0 kcal -0.5Hg2+2 + Formate- = HgFormate - log_k 2.94 - delta_h 0 kcal -0.5Hg2+2 + 2Formate- = HgFormate2- - log_k 5.45 - delta_h 0 kcal -0.5Hg2+2 + Acetate- = HgAcetate - log_k 7.14 - delta_h 0 kcal -0.5Hg2+2 + 2Acetate- = HgAcetate2- - log_k 13.26 - delta_h 0 kcal -0.5Hg2+2 + Propanoate- = HgPropanoate - log_k 3.72 - delta_h 0 kcal -0.5Hg2+2 + 2Propanoate- = HgPropanoate2- - log_k 6.99 - delta_h 0 kcal -Hg(OH)2 + Propanoate- + 2H+ = HgPropanoate+ + 2H2O - log_k 9.417 - delta_h 0 kcal -Hg(OH)2 + 2Propanoate- + 2H+ = HgPropanoate2 + 2H2O - log_k 13.107 - delta_h 0 kcal + log_k 1.34 + delta_h 0 kcal +Cd+2 + 2 Isovalerate- = CdIsovalerate2 + log_k 2.3 + delta_h 0 kcal +Cd+2 + 3 Isovalerate- = CdIsovalerate3- + log_k 2.5 + delta_h 0 kcal +Cd+2 + 4 Isovalerate- = CdIsovalerate4-2 + log_k 2 + delta_h 0 kcal +0.5 Hg2+2 + Formate- = HgFormate + log_k 2.94 + delta_h 0 kcal +0.5 Hg2+2 + 2 Formate- = HgFormate2- + log_k 5.45 + delta_h 0 kcal +0.5 Hg2+2 + Acetate- = HgAcetate + log_k 7.14 + delta_h 0 kcal +0.5 Hg2+2 + 2 Acetate- = HgAcetate2- + log_k 13.26 + delta_h 0 kcal +0.5 Hg2+2 + Propanoate- = HgPropanoate + log_k 3.72 + delta_h 0 kcal +0.5 Hg2+2 + 2 Propanoate- = HgPropanoate2- + log_k 6.99 + delta_h 0 kcal +Hg(OH)2 + Propanoate- + 2 H+ = HgPropanoate+ + 2 H2O + log_k 9.417 + delta_h 0 kcal +Hg(OH)2 + 2 Propanoate- + 2 H+ = HgPropanoate2 + 2 H2O + log_k 13.107 + delta_h 0 kcal Tl+ + Citrate-3 = TlCitrate-2 - log_k 1.61 - delta_h 0 kcal + log_k 1.61 + delta_h 0 kcal Tl+ + Nta-3 = TlNta-2 - log_k 4.71 - delta_h 0 kcal + log_k 4.71 + delta_h 0 kcal Tl+ + Edta-4 = TlEdta-3 - log_k 6.41 - delta_h 0 kcal + log_k 6.41 + delta_h 0 kcal Tl+ + Acetate- = TlAcetate - log_k -0.11 - delta_h 0 kcal + log_k -0.11 + delta_h 0 kcal Zn+2 + Edta-4 = ZnEdta-2 - log_k 16.44 - delta_h 0 kcal + log_k 16.44 + delta_h 0 kcal Zn+2 + Edta-4 + H+ = ZnHEdta- - log_k 9 - delta_h 0 kcal + log_k 9 + delta_h 0 kcal Zn+2 + Acetate- = ZnAcetate+ - log_k 1.57 - delta_h 0 kcal -Zn+2 + 2Acetate- = ZnAcetate2 - log_k 1.9 - delta_h 0 kcal -Zn+2 + 3Acetate- = ZnAcetate3- - log_k 1.57 - delta_h 0 kcal -Zn+2 + 4Acetate- = ZnAcetate4-2 - log_k 1.36 - delta_h 0 kcal + log_k 1.57 + delta_h 0 kcal +Zn+2 + 2 Acetate- = ZnAcetate2 + log_k 1.9 + delta_h 0 kcal +Zn+2 + 3 Acetate- = ZnAcetate3- + log_k 1.57 + delta_h 0 kcal +Zn+2 + 4 Acetate- = ZnAcetate4-2 + log_k 1.36 + delta_h 0 kcal Zn+2 + Diethylamine = ZnDiethylamine+2 - log_k 2.51 - delta_h 0 kcal -Zn+2 + 2Diethylamine = ZnDiethylamine2+2 - log_k 4.96 - delta_h 20 kcal -Zn+2 + 3Diethylamine = ZnDiethylamine3+2 - log_k 7.49 - delta_h 0 kcal -Zn+2 + 4Diethylamine = ZnDiethylamine4+2 - log_k 9.83 - delta_h 0 kcal + log_k 2.51 + delta_h 0 kcal +Zn+2 + 2 Diethylamine = ZnDiethylamine2+2 + log_k 4.96 + delta_h 20 kcal +Zn+2 + 3 Diethylamine = ZnDiethylamine3+2 + log_k 7.49 + delta_h 0 kcal +Zn+2 + 4 Diethylamine = ZnDiethylamine4+2 + log_k 9.83 + delta_h 0 kcal Zn+2 + Propanoate- = ZnPropanoate+ - log_k 0.72 - delta_h 0 kcal -Zn+2 + 2Propanoate- = ZnPropanoate2 - log_k 1.23 - delta_h 0 kcal -Zn+2 + 3Propanoate- = ZnPropanoate3- - log_k 1.82 - delta_h 0 kcal -Zn+2 + 4Propanoate- = ZnPropanoate4-2 - log_k 1.36 - delta_h 0 kcal + log_k 0.72 + delta_h 0 kcal +Zn+2 + 2 Propanoate- = ZnPropanoate2 + log_k 1.23 + delta_h 0 kcal +Zn+2 + 3 Propanoate- = ZnPropanoate3- + log_k 1.82 + delta_h 0 kcal +Zn+2 + 4 Propanoate- = ZnPropanoate4-2 + log_k 1.36 + delta_h 0 kcal Zn+2 + Butanoate- = ZnButanoate+ - log_k 0.983 - delta_h 0 kcal -Zn+2 + 2Butanoate- = ZnButanoate2 - log_k 1.65 - delta_h 0 kcal -Zn+2 + 3Butanoate- = ZnButanoate3- - log_k 1.69 - delta_h 0 kcal -Zn+2 + 4Butanoate- = ZnButanoate4-2 - log_k 2.05 - delta_h 0 kcal + log_k 0.983 + delta_h 0 kcal +Zn+2 + 2 Butanoate- = ZnButanoate2 + log_k 1.65 + delta_h 0 kcal +Zn+2 + 3 Butanoate- = ZnButanoate3- + log_k 1.69 + delta_h 0 kcal +Zn+2 + 4 Butanoate- = ZnButanoate4-2 + log_k 2.05 + delta_h 0 kcal Zn+2 + Npropylamine = ZnNpropylamine+2 - log_k 2.42 - delta_h 0 kcal -Zn+2 + 2Npropylamine = ZnNpropylamine2+2 - log_k 4.85 - delta_h 0 kcal -Zn+2 + 3Npropylamine = ZnNpropylamine3+2 - log_k 7.38 - delta_h 0 kcal -Zn+2 + 4Npropylamine = ZnNpropylamine4+2 - log_k 9.49 - delta_h 0 kcal -Zn+2 + Isopropylamine = ZnIsopropylamine1+2 - log_k 2.37 - delta_h 0 kcal -Zn+2 + 2Isopropylamine = ZnIsopropylamine2+2 - log_k 4.67 - delta_h 0 kcal -Zn+2 + 3Isopropylamine = ZnIsopropylamine3+2 - log_k 7.14 - delta_h 0 kcal -Zn+2 + 4Isopropylamine = ZnIsopropylamine4+2 - log_k 9.44 - delta_h 0 kcal + log_k 2.42 + delta_h 0 kcal +Zn+2 + 2 Npropylamine = ZnNpropylamine2+2 + log_k 4.85 + delta_h 0 kcal +Zn+2 + 3 Npropylamine = ZnNpropylamine3+2 + log_k 7.38 + delta_h 0 kcal +Zn+2 + 4 Npropylamine = ZnNpropylamine4+2 + log_k 9.49 + delta_h 0 kcal +Zn+2 + Isopropylamine = ZnIsopropylamine+2 + log_k 2.37 + delta_h 0 kcal +Zn+2 + 2 Isopropylamine = ZnIsopropylamine2+2 + log_k 4.67 + delta_h 0 kcal +Zn+2 + 3 Isopropylamine = ZnIsopropylamine3+2 + log_k 7.14 + delta_h 0 kcal +Zn+2 + 4 Isopropylamine = ZnIsopropylamine4+2 + log_k 9.44 + delta_h 0 kcal H+ + Citrate-3 = CitrateH-2 - log_k 6.33 - delta_h 0 kcal -2H+ + Citrate-3 = CitrateH2- - log_k 11.05 - delta_h 0 kcal -3H+ + Citrate-3 = CitrateH3 - log_k 14.18 - delta_h 0 kcal + log_k 6.33 + delta_h 0 kcal +2 H+ + Citrate-3 = CitrateH2- + log_k 11.05 + delta_h 0 kcal +3 H+ + Citrate-3 = CitrateH3 + log_k 14.18 + delta_h 0 kcal Ca+2 + Citrate-3 = CaCitrate- - log_k 4.73 - delta_h 0 kcal + log_k 4.73 + delta_h 0 kcal Ca+2 + Citrate-3 + H+ = CaCitrateH - log_k 3.02 - delta_h 0 kcal -Ca+2 + Citrate-3 + 2H+ = CaCitrateH2+ - log_k 1.29 - delta_h 0 kcal + log_k 3.02 + delta_h 0 kcal +Ca+2 + Citrate-3 + 2 H+ = CaCitrateH2+ + log_k 1.29 + delta_h 0 kcal Mn+2 + Citrate-3 = MnCitrate- - log_k 5.28 - delta_h 0 kcal + log_k 5.28 + delta_h 0 kcal Mn+2 + Citrate-3 + H+ = MnCitrateH - log_k 3.02 - delta_h 0 kcal + log_k 3.02 + delta_h 0 kcal Fe+2 + Citrate-3 = FeCitrate- - log_k 5.7 - delta_h 0 kcal + log_k 5.7 + delta_h 0 kcal Fe+2 + Citrate-3 + H+ = FeCitrateH - log_k 3.5 - delta_h 0 kcal + log_k 3.5 + delta_h 0 kcal Fe+3 + Citrate-3 = FeCitrate - log_k 12.55 - delta_h 0 kcal + log_k 12.55 + delta_h 0 kcal Fe+3 + Citrate-3 + H+ = FeCitrateH+ - log_k 19.8 - delta_h 0 kcal + log_k 19.8 + delta_h 0 kcal H+ + Ethylenediamine = HEthylenediamine+ - log_k 9.96 - delta_h 0 kcal -2H+ + Ethylenediamine = H2Ethylenediamine+2 - log_k 16.85 - delta_h 0 kcal + log_k 9.96 + delta_h 0 kcal +2 H+ + Ethylenediamine = H2Ethylenediamine+2 + log_k 16.85 + delta_h 0 kcal Cu+2 + Ethylenediamine = CuEthylenediamine+2 - log_k 10.49 - delta_h 0 kcal -Cu+2 + 2Ethylenediamine = CuEthylenediamine2+2 - log_k 19.62 - delta_h 0 kcal + log_k 10.49 + delta_h 0 kcal +Cu+2 + 2 Ethylenediamine = CuEthylenediamine2+2 + log_k 19.62 + delta_h 0 kcal Cd+2 + Ethylenediamine = CdEthylenediamine+2 - log_k 5.61 - delta_h 0 kcal -Cd+2 + 2Ethylenediamine = CdEthylenediamine2+2 - log_k 10.34 - delta_h 0 kcal -Cd+2 + 3Ethylenediamine = CdEthylenediamine3+2 - log_k 12.26 - delta_h 0 kcal + log_k 5.61 + delta_h 0 kcal +Cd+2 + 2 Ethylenediamine = CdEthylenediamine2+2 + log_k 10.34 + delta_h 0 kcal +Cd+2 + 3 Ethylenediamine = CdEthylenediamine3+2 + log_k 12.26 + delta_h 0 kcal Ag+ + Ethylenediamine = AgEthylenediamine+ - log_k 4.7 - delta_h 0 kcal -Ag+ + 2Ethylenediamine = AgEthylenediamine2+ - log_k 7.7 - delta_h 0 kcal + log_k 4.7 + delta_h 0 kcal +Ag+ + 2 Ethylenediamine = AgEthylenediamine2+ + log_k 7.7 + delta_h 0 kcal Ag+ + Ethylenediamine + H+ = AgEthylenediamineH+2 - log_k 7.31 - delta_h 0 kcal -2Ag+ + Ethylenediamine = Ag2Ethylenediamine+2 - log_k 1.43 - delta_h 0 kcal -2Ag+ + 2Ethylenediamine = Ag2Ethylenediamine2+2 - log_k 12.73 - delta_h 0 kcal + log_k 7.31 + delta_h 0 kcal +2 Ag+ + Ethylenediamine = Ag2Ethylenediamine+2 + log_k 1.43 + delta_h 0 kcal +2 Ag+ + 2 Ethylenediamine = Ag2Ethylenediamine2+2 + log_k 12.73 + delta_h 0 kcal Ni+2 + Ethylenediamine = NiEthylenediamine+2 - log_k 7.24 - delta_h 0 kcal -Ni+2 + 2Ethylenediamine = NiEthylenediamine2+2 - log_k 13.36 - delta_h 0 kcal -Ni+2 + 3Ethylenediamine = NiEthylenediamine3+2 - log_k 17.54 - delta_h 0 kcal + log_k 7.24 + delta_h 0 kcal +Ni+2 + 2 Ethylenediamine = NiEthylenediamine2+2 + log_k 13.36 + delta_h 0 kcal +Ni+2 + 3 Ethylenediamine = NiEthylenediamine3+2 + log_k 17.54 + delta_h 0 kcal Pb+2 + Ethylenediamine = PbEthylenediamine+2 - log_k 7 - delta_h 0 kcal -Pb+2 + 2Ethylenediamine = PbEthylenediamine2+2 - log_k 8.45 - delta_h 0 kcal + log_k 7 + delta_h 0 kcal +Pb+2 + 2 Ethylenediamine = PbEthylenediamine2+2 + log_k 8.45 + delta_h 0 kcal Zn+2 + Ethylenediamine = ZnEthylenediamine+2 - log_k 5.65 - delta_h 0 kcal -Zn+2 + 2Ethylenediamine = ZnEthylenediamine2+2 - log_k 10.62 - delta_h 0 kcal -Zn+2 + 3Ethylenediamine = ZnEthylenediamine3+2 - log_k 13.83 - delta_h 0 kcal + log_k 5.65 + delta_h 0 kcal +Zn+2 + 2 Ethylenediamine = ZnEthylenediamine2+2 + log_k 10.62 + delta_h 0 kcal +Zn+2 + 3 Ethylenediamine = ZnEthylenediamine3+2 + log_k 13.83 + delta_h 0 kcal Mn+2 + Ethylenediamine = MnEthylenediamine+2 - log_k 2.67 - delta_h 0 kcal -Mn+2 + 2Ethylenediamine = MnEthylenediamine2+2 - log_k 4.2 - delta_h 0 kcal + log_k 2.67 + delta_h 0 kcal +Mn+2 + 2 Ethylenediamine = MnEthylenediamine2+2 + log_k 4.2 + delta_h 0 kcal Fe+2 + Ethylenediamine = FeEthylenediamine+2 - log_k 4.36 - delta_h 0 kcal -Fe+2 + 2Ethylenediamine = FeEthylenediamine2+2 - log_k 7.65 - delta_h 0 kcal -Fe+2 + 3Ethylenediamine = FeEthylenediamine3+2 - log_k 9.68 - delta_h 0 kcal + log_k 4.36 + delta_h 0 kcal +Fe+2 + 2 Ethylenediamine = FeEthylenediamine2+2 + log_k 7.65 + delta_h 0 kcal +Fe+2 + 3 Ethylenediamine = FeEthylenediamine3+2 + log_k 9.68 + delta_h 0 kcal H+ + Nta-3 = NtaH-2 - log_k 10.334 - delta_h 0 kcal -2H+ + Nta-3 = NtaH2- - log_k 13.27 - delta_h 0 kcal -3H+ + Nta-3 = NtaH3 - log_k 14.12 - delta_h 0 kcal + log_k 10.334 + delta_h 0 kcal +2 H+ + Nta-3 = NtaH2- + log_k 13.27 + delta_h 0 kcal +3 H+ + Nta-3 = NtaH3 + log_k 14.12 + delta_h 0 kcal H+ + Edta-4 = EdtaH-3 - log_k 9.96 - delta_h 0 kcal -2H+ + Edta-4 = EdtaH2-2 - log_k 16.21 - delta_h 0 kcal -3H+ + Edta-4 = EdtaH3- - log_k 18.86 - delta_h 0 kcal -4H+ + Edta-4 = EdtaH4 - log_k 20.93 - delta_h 0 kcal + log_k 9.96 + delta_h 0 kcal +2 H+ + Edta-4 = EdtaH2-2 + log_k 16.21 + delta_h 0 kcal +3 H+ + Edta-4 = EdtaH3- + log_k 18.86 + delta_h 0 kcal +4 H+ + Edta-4 = EdtaH4 + log_k 20.93 + delta_h 0 kcal H+ + Propanoate- = PropanoateH - log_k 4.874 - delta_h 0 kcal + log_k 4.874 + delta_h 0 kcal H+ + Methylamine = MethylamineH+ - log_k 10.72 - delta_h 0 kcal + log_k 10.72 + delta_h 0 kcal H+ + Hexylamine = HexylamineH+ - log_k 10.63 - delta_h 0 kcal + log_k 10.63 + delta_h 0 kcal H+ + Butanoate- = ButanoateH - log_k 4.73 - delta_h 0 kcal -4H+ + Nta-3 = NtaH4+ - log_k 16.224 - delta_h 0 kcal -5H+ + Edta-4 = EdtaH5+ - log_k 23.464 - delta_h 0 kcal + log_k 4.73 + delta_h 0 kcal +4 H+ + Nta-3 = NtaH4+ + log_k 16.224 + delta_h 0 kcal +5 H+ + Edta-4 = EdtaH5+ + log_k 23.464 + delta_h 0 kcal H+ + Diethylamine = DiethylamineH+ - log_k 10.774 - delta_h 0 kcal + log_k 10.774 + delta_h 0 kcal H+ + Trimethylamine = TrimethylamineH+ - log_k 9.8 - delta_h 0 kcal + log_k 9.8 + delta_h 0 kcal H+ + Two_methylpyridine = Two_methylpyridineH+ - log_k 5.95 - delta_h 0 kcal + log_k 5.95 + delta_h 0 kcal H+ + Three_methylpyridine = Three_methylpyridineH+ - log_k 5.7 - delta_h 0 kcal + log_k 5.7 + delta_h 0 kcal H+ + Four_methylpyridine = Four_methylpyridineH+ - log_k 6 - delta_h 0 kcal + log_k 6 + delta_h 0 kcal H+ + Npropylamine = NpropylamineH+ - log_k 10.8 - delta_h 0 kcal -3H+ + Glutamate-2 = GlutamateH3+ - log_k 16.6 - delta_h 0 kcal + log_k 10.8 + delta_h 0 kcal +3 H+ + Glutamate-2 = GlutamateH3+ + log_k 16.6 + delta_h 0 kcal H+ + Formate- = FormateH - log_k 3.745 - delta_h 0 kcal + log_k 3.745 + delta_h 0 kcal H+ + Isovalerate- = IsovalerateH - log_k 4.781 - delta_h 0 kcal + log_k 4.781 + delta_h 0 kcal H+ + Isobutyrate- = IsobutyrateH - log_k 4.849 - delta_h 0 kcal + log_k 4.849 + delta_h 0 kcal H+ + Valerate- = ValerateH - log_k 4.843 - delta_h 0 kcal + log_k 4.843 + delta_h 0 kcal Cd+2 + Edta-4 = CdEdta-2 - log_k 16.275 - delta_h 0 kcal + log_k 16.275 + delta_h 0 kcal Cd+2 + Nta-3 = CdNta- - log_k 9.4 - delta_h 0 kcal -Cd+2 + 2Nta-3 = CdNta2-4 - log_k 14.3 - delta_h 0 kcal + log_k 9.4 + delta_h 0 kcal +Cd+2 + 2 Nta-3 = CdNta2-4 + log_k 14.3 + delta_h 0 kcal Mg+2 + Ethylenediamine = MgEthylenediamine+2 - log_k 0.37 - delta_h 0 kcal + log_k 0.37 + delta_h 0 kcal Ca+2 + Ethylenediamine = CaEthylenediamine+2 - log_k 0.1 - delta_h 0 kcal + log_k 0.1 + delta_h 0 kcal Mg+2 + Citrate-3 = MgCitrate- - log_k 3.37 - delta_h 0 kcal + log_k 3.37 + delta_h 0 kcal Mg+2 + Citrate-3 + H+ = MgCitrateH - log_k 8.17 - delta_h 0 kcal -Mg+2 + Citrate-3 + 2H+ = MgCitrateH2+ - log_k 11.59 - delta_h 0 kcal + log_k 8.17 + delta_h 0 kcal +Mg+2 + Citrate-3 + 2 H+ = MgCitrateH2+ + log_k 11.59 + delta_h 0 kcal Na+ + Acetate- = NaAcetate - log_k -0.18 - delta_h 0 kcal + log_k -0.18 + delta_h 0 kcal Na+ + Phthalate-2 = NaPhthalate- - log_k 0.7 - delta_h 0 kcal + log_k 0.7 + delta_h 0 kcal Mg+2 + Acetate- = MgAcetate+ - log_k 1.27 - delta_h 0 kcal + log_k 1.27 + delta_h 0 kcal Mg+2 + Propanoate- = MgPropanoate+ - log_k 0.54 - delta_h 0 kcal + log_k 0.54 + delta_h 0 kcal Mg+2 + Butanoate- = MgButanoate+ - log_k 0.53 - delta_h 0 kcal + log_k 0.53 + delta_h 0 kcal Ca+2 + Acetate- = CaAcetate+ - log_k 1.18 - delta_h 0 kcal + log_k 1.18 + delta_h 0 kcal Ca+2 + Isophthalate-2 = CaIsophthalate - log_k 2 - delta_h 0 kcal + log_k 2 + delta_h 0 kcal Ca+2 + Propanoate- = CaPropanoate+ - log_k 0.5 - delta_h 0 kcal + log_k 0.5 + delta_h 0 kcal Ca+2 + Butanoate- = CaButanoate+ - log_k 0.51 - delta_h 0 kcal + log_k 0.51 + delta_h 0 kcal Ca+2 + Phthalate-2 = CaPhthalate - log_k 2.42 - delta_h 0 kcal + log_k 2.42 + delta_h 0 kcal Mn+2 + Acetate- = MnAcetate+ - log_k 1.4 - delta_h 0 kcal + log_k 1.4 + delta_h 0 kcal Fe+2 + Acetate- = FeAcetate+ - log_k 1.4 - delta_h 0 kcal -Hg(OH)2 + Acetate- + 2H+ = HgAcetate+ + 2H2O - log_k 9.417 - delta_h 0 kcal -Hg(OH)2 + 2Acetate- + 2H+ = HgAcetate2 + 2H2O - log_k 13.11 - delta_h 0 kcal -Hg(OH)2 + 3Acetate- + 2H+ = HgAcetate3- + 2H2O - log_k 19.38 - delta_h 0 kcal -Hg(OH)2 + 4Acetate- + 2H+ = HgAcetate4-2 + 2H2O - log_k 23.16 - delta_h 0 kcal + log_k 1.4 + delta_h 0 kcal +Hg(OH)2 + Acetate- + 2 H+ = HgAcetate+ + 2 H2O + log_k 9.417 + delta_h 0 kcal +Hg(OH)2 + 2 Acetate- + 2 H+ = HgAcetate2 + 2 H2O + log_k 13.11 + delta_h 0 kcal +Hg(OH)2 + 3 Acetate- + 2 H+ = HgAcetate3- + 2 H2O + log_k 19.38 + delta_h 0 kcal +Hg(OH)2 + 4 Acetate- + 2 H+ = HgAcetate4-2 + 2 H2O + log_k 23.16 + delta_h 0 kcal Fe+3 + Acetate- = FeAcetate+2 - log_k 3.21 - delta_h 0 kcal -Fe+3 + 2Acetate- = FeAcetate2+ - log_k 6.5 - delta_h 0 kcal -Fe+3 + 3Acetate- = FeAcetate3 - log_k 8.3 - delta_h 0 kcal + log_k 3.21 + delta_h 0 kcal +Fe+3 + 2 Acetate- = FeAcetate2+ + log_k 6.5 + delta_h 0 kcal +Fe+3 + 3 Acetate- = FeAcetate3 + log_k 8.3 + delta_h 0 kcal Ca+2 + Edta-4 = CaEdta-2 - log_k 12.4 - delta_h 0 kcal + log_k 12.4 + delta_h 0 kcal Ca+2 + Edta-4 + H+ = CaHEdta- - log_k 16 - delta_h 0 kcal + log_k 16 + delta_h 0 kcal Mg+2 + Edta-4 = MgEdta-2 - log_k 10.6 - delta_h 0 kcal + log_k 10.6 + delta_h 0 kcal Mg+2 + Edta-4 + H+ = MgHEdta- - log_k 15.1 - delta_h 0 kcal + log_k 15.1 + delta_h 0 kcal Fe+3 + Edta-4 = FeEdta- - log_k 27.7 - delta_h 0 kcal + log_k 27.7 + delta_h 0 kcal Fe+2 + Edta-4 = FeEdta-2 - log_k 16.1 - delta_h 0 kcal + log_k 16.1 + delta_h 0 kcal Fe+3 + Edta-4 + H+ = FeHEdta - log_k 29.2 - delta_h 0 kcal + log_k 29.2 + delta_h 0 kcal Fe+2 + Edta-4 + H+ = FeHEdta- - log_k 19.3 - delta_h 0 kcal + log_k 19.3 + delta_h 0 kcal Fe+3 + Edta-4 + H2O = FeOHEdta-2 + H+ - log_k 19.8 - delta_h 0 kcal -Fe+3 + Edta-4 + 2H2O = Fe(OH)2Edta-3 + 2H+ - log_k 9.7 - delta_h 0 kcal + log_k 19.8 + delta_h 0 kcal +Fe+3 + Edta-4 + 2 H2O = Fe(OH)2Edta-3 + 2 H+ + log_k 9.7 + delta_h 0 kcal Fe+2 + Edta-4 + H2O = FeOHEdta-3 + H+ - log_k 6.4 - delta_h 0 kcal -Fe+2 + Edta-4 + 2H2O = Fe(OH)2Edta-4 + 2H+ - log_k -4.3 - delta_h 0 kcal + log_k 6.4 + delta_h 0 kcal +Fe+2 + Edta-4 + 2 H2O = Fe(OH)2Edta-4 + 2 H+ + log_k -4.3 + delta_h 0 kcal Al+3 + Edta-4 = AlEdta- - log_k 18.9 - delta_h 0 kcal + log_k 18.9 + delta_h 0 kcal Al+3 + Edta-4 + H+ = AlHEdta - log_k 21.6 - delta_h 0 kcal + log_k 21.6 + delta_h 0 kcal K+ + Edta-4 = KEdta-3 - log_k 1.7 - delta_h 0 kcal + log_k 1.7 + delta_h 0 kcal Na+ + Edta-4 = NaEdta-3 - log_k 2.5 - delta_h 0 kcal + log_k 2.5 + delta_h 0 kcal PHASES Uraninite - UO2 + 4H+ = U+4 + 2H2O - log_k -4.7 - delta_h -18.63 kcal + UO2 + 4 H+ = U+4 + 2 H2O + log_k -4.7 + delta_h -18.63 kcal UO2(am) - UO2 + 4H+ = U+4 + 2H2O - log_k 0.934 - delta_h -26.23 kcal + UO2 + 4 H+ = U+4 + 2 H2O + log_k 0.934 + delta_h -26.23 kcal U4O9(C) - U4O9 + 18H+ + 2e- = 4U+4 + 9H2O - log_k -3.384 - delta_h -101.235 kcal + U4O9 + 18 H+ + 2 e- = 4 U+4 + 9 H2O + log_k -3.384 + delta_h -101.235 kcal U3O8(C) - U3O8 + 16H+ + 4e- = 3U+4 + 8H2O - log_k 21.107 + U3O8 + 16 H+ + 4 e- = 3 U+4 + 8 H2O + log_k 21.107 delta_h -116.02 kcal USiO4(C) - USiO4 + 4H+ = U+4 + H4SiO4 - log_k -7.62 + USiO4 + 4 H+ = U+4 + H4SiO4 + log_k -7.62 delta_h -14.548 kcal UF4(C) - UF4 = U+4 + 4F- - log_k -18.606 - delta_h -18.9 kcal + UF4 = U+4 + 4 F- + log_k -18.606 + delta_h -18.9 kcal UF4:2.5H2O - UF4:2.5H2O = U+4 + 4F- + 2.5H2O - log_k -27.57 - delta_h -0.588 kcal + UF4:2.5H2O = U+4 + 4 F- + 2.5 H2O + log_k -27.57 + delta_h -0.588 kcal U(HPO4)2 # Minteq equation: # U(HPO4)2 = U+4 + 2PO4-3 + 2H+ + 4H2O - U(HPO4)2 = U+4 + 2PO4-3 + 2H+ - log_k -51.584 - delta_h 3.84 kcal + U(HPO4)2 = U+4 + 2 PO4-3 + 2 H+ + log_k -51.584 + delta_h 3.84 kcal Ningyoite - CaU(PO4)2:2H2O = U+4 + Ca+2 + 2PO4-3 + 2H2O - log_k -53.906 - delta_h -2.27 kcal + CaU(PO4)2:2H2O = U+4 + Ca+2 + 2 PO4-3 + 2 H2O + log_k -53.906 + delta_h -2.27 kcal UO3(C) - UO3 + 2H+ = UO2+2 + H2O - log_k 7.719 + UO3 + 2 H+ = UO2+2 + H2O + log_k 7.719 delta_h -19.315 kcal Gummite - UO3 + 2H+ = UO2+2 + H2O - log_k 10.403 + UO3 + 2 H+ = UO2+2 + H2O + log_k 10.403 delta_h -23.015 kcal B_UO2(OH)2 - UO2(OH)2 + 2H+ = UO2+2 + 2H2O - log_k 5.544 - delta_h -13.73 kcal + UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O + log_k 5.544 + delta_h -13.73 kcal Schoepite - UO2(OH)2:H2O + 2H+ = UO2+2 + 3H2O - log_k 5.404 + UO2(OH)2:H2O + 2 H+ = UO2+2 + 3 H2O + log_k 5.404 delta_h -12.045 kcal Rutherfordine UO2CO3 = UO2+2 + CO3-2 - log_k -14.439 - delta_h -1.44 kcal - -analytical 4.54 -0.03318 -2716.0 + log_k -14.439 + delta_h -1.44 kcal + -analytical 4.54 -0.03318 -2716 (UO2)3(PO4)2 - (UO2)3(PO4)2 = 3UO2+2 + 2PO4-3 - log_k -49.037 - delta_h 94.9 kcal + (UO2)3(PO4)2 = 3 UO2+2 + 2 PO4-3 + log_k -49.037 + delta_h 94.9 kcal H-Autunite - H2(UO2)2(PO4)2 = 2H+ + 2UO2+2 + 2PO4-3 - log_k -47.931 - delta_h -3.6 kcal + H2(UO2)2(PO4)2 = 2 H+ + 2 UO2+2 + 2 PO4-3 + log_k -47.931 + delta_h -3.6 kcal Na-Autunite - Na2(UO2)2(PO4)2 = 2Na+ + 2UO2+2 + 2PO4-3 - log_k -47.409 - delta_h -0.46 kcal + Na2(UO2)2(PO4)2 = 2 Na+ + 2 UO2+2 + 2 PO4-3 + log_k -47.409 + delta_h -0.46 kcal K-Autunite - K2(UO2)2(PO4)2 = 2K+ + 2UO2+2 + 2PO4-3 - log_k -48.244 - delta_h 5.86 kcal + K2(UO2)2(PO4)2 = 2 K+ + 2 UO2+2 + 2 PO4-3 + log_k -48.244 + delta_h 5.86 kcal Uramphite - (NH4)2(UO2)2(PO4)2 = 2UO2+2 + 2NH4+ + 2PO4-3 - log_k -51.749 - delta_h 9.7 kcal + (NH4)2(UO2)2(PO4)2 = 2 UO2+2 + 2 NH4+ + 2 PO4-3 + log_k -51.749 + delta_h 9.7 kcal Saleeite - Mg(UO2)2(PO4)2 = 2UO2+2 + Mg+2 + 2PO4-3 - log_k -43.646 - delta_h -20.18 kcal + Mg(UO2)2(PO4)2 = 2 UO2+2 + Mg+2 + 2 PO4-3 + log_k -43.646 + delta_h -20.18 kcal Autunite - Ca(UO2)2(PO4)2 = 2UO2+2 + Ca+2 + 2PO4-3 - log_k -43.927 - delta_h -14.34 kcal + Ca(UO2)2(PO4)2 = 2 UO2+2 + Ca+2 + 2 PO4-3 + log_k -43.927 + delta_h -14.34 kcal Sr-Autunite - Sr(UO2)2(PO4)2 = 2UO2+2 + Sr+2 + 2PO4-3 - log_k -44.457 - delta_h -13.05 kcal + Sr(UO2)2(PO4)2 = 2 UO2+2 + Sr+2 + 2 PO4-3 + log_k -44.457 + delta_h -13.05 kcal Uranocircite - Ba(UO2)2(PO4)2 = 2UO2+2 + Ba+2 + 2PO4-3 - log_k -44.631 - delta_h -10.1 kcal + Ba(UO2)2(PO4)2 = 2 UO2+2 + Ba+2 + 2 PO4-3 + log_k -44.631 + delta_h -10.1 kcal Bassetite - Fe(UO2)2(PO4)2 = 2UO2+2 + Fe+2 + 2PO4-3 - log_k -44.485 - delta_h -19.9 kcal + Fe(UO2)2(PO4)2 = 2 UO2+2 + Fe+2 + 2 PO4-3 + log_k -44.485 + delta_h -19.9 kcal Torbernite - Cu(UO2)2(PO4)2 = 2UO2+2 + Cu+2 + 2PO4-3 - log_k -45.279 - delta_h -15.9 kcal + Cu(UO2)2(PO4)2 = 2 UO2+2 + Cu+2 + 2 PO4-3 + log_k -45.279 + delta_h -15.9 kcal Przhevalskite - Pb(UO2)2(PO4)2 = 2UO2+2 + Pb+2 + 2PO4-3 - log_k -44.365 - delta_h -11 kcal + Pb(UO2)2(PO4)2 = 2 UO2+2 + Pb+2 + 2 PO4-3 + log_k -44.365 + delta_h -11 kcal Uranophane - Ca(UO2)2(SiO3OH)2 + 6H+ = 2UO2+2 + Ca+2 + 2H4SiO4 - log_k 17.49 - delta_h -0 kcal + Ca(UO2)2(SiO3OH)2 + 6 H+ = 2 UO2+2 + Ca+2 + 2 H4SiO4 + log_k 17.49 + delta_h -0 kcal UO2(NO3)2 - UO2(NO3)2 = UO2+2 + 2NO3- - log_k 12.369 - delta_h -20.14 kcal + UO2(NO3)2 = UO2+2 + 2 NO3- + log_k 12.369 + delta_h -20.14 kcal UO2(NO3)2:2H2O - UO2(NO3)2:2H2O = UO2+2 + 2NO3- + 2H2O - log_k 4.851 - delta_h -6.06 kcal + UO2(NO3)2:2H2O = UO2+2 + 2 NO3- + 2 H2O + log_k 4.851 + delta_h -6.06 kcal UO2(NO3)2:3H2O - UO2(NO3)2:3H2O = UO2+2 + 2NO3- + 3H2O - log_k 3.642 - delta_h -2.405 kcal + UO2(NO3)2:3H2O = UO2+2 + 2 NO3- + 3 H2O + log_k 3.642 + delta_h -2.405 kcal UO2(NO3)2:6H2O - UO2(NO3)2:6H2O = UO2+2 + 2NO3- + 6H2O - log_k 2.3 - delta_h 4.77 kcal + UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 H2O + log_k 2.3 + delta_h 4.77 kcal Al(OH)3(a) - Al(OH)3 + 3H+ = Al+3 + 3H2O - log_k 10.38 + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 10.38 delta_h -27.045 kcal AlOHSO4 AlOHSO4 + H+ = Al+3 + SO4-2 + H2O - log_k -3.23 - delta_h -0 kcal + log_k -3.23 + delta_h -0 kcal Al4(OH)10SO4 - Al4(OH)10SO4 + 10H+ = 4Al+3 + SO4-2 + 10H2O - log_k 22.7 - delta_h -0 kcal + Al4(OH)10SO4 + 10 H+ = 4 Al+3 + SO4-2 + 10 H2O + log_k 22.7 + delta_h -0 kcal AlumK - KAl(SO4)2:12H2O = K+ + Al+3 + 2SO4-2 + 12H2O - log_k -5.17 - delta_h 7.22 kcal + KAl(SO4)2:12H2O = K+ + Al+3 + 2 SO4-2 + 12 H2O + log_k -5.17 + delta_h 7.22 kcal Alunite - KAl3(SO4)2(OH)6 + 6H+ = K+ + 3Al+3 + 2SO4-2 + 6H2O - log_k -1.346 - delta_h 3.918 kcal + KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O + log_k -1.346 + delta_h 3.918 kcal Anhydrite CaSO4 = Ca+2 + SO4-2 - log_k -4.637 - delta_h -3.769 kcal + log_k -4.637 + delta_h -3.769 kcal Aragonite CaCO3 = Ca+2 + CO3-2 - log_k -8.36 - delta_h -2.615 kcal -# Minteq a_e has more constants than phreeqc, can not use + log_k -8.36 + delta_h -2.615 kcal +# Minteq a_e has more constants than phreeqc, can not use # -analytical_expression 10.21 -0.0217 0.0 0.0 5.170E-005 # This a_e is from wateq4f - -analytical -171.9773 -0.077993 2903.293 71.595 0.0 + -analytical -171.9773 -0.077993 2903.293 71.595 0 Artinite - MgCO3:Mg(OH)2:3H2O + 2H+ = 2Mg+2 + CO3-2 + 5H2O - log_k 9.6 + MgCO3:Mg(OH)2:3H2O + 2 H+ = 2 Mg+2 + CO3-2 + 5 H2O + log_k 9.6 delta_h -28.742 kcal BaF2 - BaF2 = Ba+2 + 2F- - log_k -5.76 - delta_h 1 kcal + BaF2 = Ba+2 + 2 F- + log_k -5.76 + delta_h 1 kcal Barite BaSO4 = Ba+2 + SO4-2 - log_k -9.976 - delta_h 6.28 kcal + log_k -9.976 + delta_h 6.28 kcal Boehmite - AlOOH + 3H+ = Al+3 + 2H2O - log_k 8.578 - delta_h -28.13 kcal + AlOOH + 3 H+ = Al+3 + 2 H2O + log_k 8.578 + delta_h -28.13 kcal Brucite - Mg(OH)2 + 2H+ = Mg+2 + 2H2O - log_k 16.792 - delta_h -25.84 kcal + Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O + log_k 16.792 + delta_h -25.84 kcal Calcite CaCO3 = Ca+2 + CO3-2 - log_k -8.475 - delta_h -2.585 kcal - -analytical_expression 13.543 -0.0401 -3000.0 + log_k -8.475 + delta_h -2.585 kcal + -analytical_expression 13.543 -0.0401 -3000 Celestite SrSO4 = Sr+2 + SO4-2 - log_k -6.465 - delta_h -0.47 kcal + log_k -6.465 + delta_h -0.47 kcal Chalcedony - SiO2 + 2H2O = H4SiO4 - log_k -3.523 - delta_h 4.615 kcal + SiO2 + 2 H2O = H4SiO4 + log_k -3.523 + delta_h 4.615 kcal Chrysotile - Mg3Si2O5(OH)4 + 6H+ = 3Mg+2 + 2H4SiO4 + H2O - log_k 32.188 + Mg3Si2O5(OH)4 + 6 H+ = 3 Mg+2 + 2 H4SiO4 + H2O + log_k 32.188 delta_h -52.485 kcal Clinoenstatite - MgSiO3 + H2O + 2H+ = Mg+2 + H4SiO4 - log_k 11.338 + MgSiO3 + H2O + 2 H+ = Mg+2 + H4SiO4 + log_k 11.338 delta_h -20.015 kcal Cristobalite - SiO2 + 2H2O = H4SiO4 - log_k -3.587 - delta_h 5.5 kcal + SiO2 + 2 H2O = H4SiO4 + log_k -3.587 + delta_h 5.5 kcal Diaspore - AlOOH + 3H+ = Al+3 + 2H2O - log_k 6.873 - delta_h -24.63 kcal + AlOOH + 3 H+ = Al+3 + 2 H2O + log_k 6.873 + delta_h -24.63 kcal Diopside - CaMgSi2O6 + 2H2O + 4H+ = Ca+2 + Mg+2 + 2H4SiO4 - log_k 19.886 - delta_h -32.28 kcal + CaMgSi2O6 + 2 H2O + 4 H+ = Ca+2 + Mg+2 + 2 H4SiO4 + log_k 19.886 + delta_h -32.28 kcal Dolomite - CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2 - log_k -17 - delta_h -8.29 kcal + CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + log_k -17 + delta_h -8.29 kcal Epsomite - MgSO4:7H2O = Mg+2 + SO4-2 + 7H2O - log_k -2.14 - delta_h 2.82 kcal + MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O + log_k -2.14 + delta_h 2.82 kcal Sepiolite(c) - Mg2Si3O7.5OH:3H2O + 0.5H2O + 4H+ = 2Mg+2 + 3H4SiO4 - log_k 15.913 + Mg2Si3O7.5OH:3H2O + 0.5 H2O + 4 H+ = 2 Mg+2 + 3 H4SiO4 + log_k 15.913 delta_h -27.268 kcal Ferrihydrite - Fe(OH)3 + 3H+ = Fe+3 + 3H2O - log_k 4.891 - delta_h -0 kcal + Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O + log_k 4.891 + delta_h -0 kcal Fe3(OH)8 - Fe3(OH)8 + 8H+ = 2Fe+3 + Fe+2 + 8H2O - log_k 20.222 - delta_h -0 kcal + Fe3(OH)8 + 8 H+ = 2 Fe+3 + Fe+2 + 8 H2O + log_k 20.222 + delta_h -0 kcal Fe(OH)2.7Cl0.3 - Fe(OH)2.7Cl0.3 + 2.7H+ = Fe+3 + 2.7H2O + 0.3Cl- - log_k -3.04 - delta_h -0 kcal + Fe(OH)2.7Cl0.3 + 2.7 H+ = Fe+3 + 2.7 H2O + 0.3 Cl- + log_k -3.04 + delta_h -0 kcal FeS(ppt) FeS + H+ = Fe+2 + HS- - log_k -3.915 - delta_h -0 kcal + log_k -3.915 + delta_h -0 kcal Fe2(SO4)3 - Fe2(SO4)3 = 2Fe+3 + 3SO4-2 - log_k 3.58 - delta_h -59.12 kcal + Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2 + log_k 3.58 + delta_h -59.12 kcal Hydroxyapatite - Ca5(PO4)3OH + H+ = 5Ca+2 + 3PO4-3 + H2O - log_k -44.199 - delta_h -0 kcal + Ca5(PO4)3OH + H+ = 5 Ca+2 + 3 PO4-3 + H2O + log_k -44.199 + delta_h -0 kcal FCO3Apatite # FCO3APATITE = 9.496Ca+2 + 0.36Na+ + 0.144Mg+2 + 4.8PO4-3 + 1.2CO3-2 + 2.48F- - Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316Ca+2 + 0.36Na+ + 0.144Mg+2 + 4.8PO4-3 + 1.2CO3-2 + 2.48F- - log_k -114.4 - delta_h 39.39 kcal + Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316 Ca+2 + 0.36 Na+ + 0.144 Mg+2 + 4.8 PO4-3 + 1.2 CO3-2 + 2.48 F- + log_k -114.4 + delta_h 39.39 kcal Fluorite - CaF2 = Ca+2 + 2F- - log_k -10.96 - delta_h 4.71 kcal -# Minteq a_e has more constants than phreeqc, can not use + CaF2 = Ca+2 + 2 F- + log_k -10.96 + delta_h 4.71 kcal +# Minteq a_e has more constants than phreeqc, can not use # -analytical_expression -109.25 -0.0024 3120.98 37.624 4.900E-007 2088.47 298.4 # This a_e is from wateq4f - -analytical 66.348 0.0 -4298.2 -25.271 0.0 + -analytical 66.348 0 -4298.2 -25.271 0 Forsterite - Mg2SiO4 + 4H+ = 2Mg+2 + H4SiO4 - log_k 28.298 - delta_h -48.51 kcal + Mg2SiO4 + 4 H+ = 2 Mg+2 + H4SiO4 + log_k 28.298 + delta_h -48.51 kcal Gibbsite(C) - Al(OH)3 + 3H+ = Al+3 + 3H2O - log_k 8.77 - delta_h -22.8 kcal + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 8.77 + delta_h -22.8 kcal Al2O3 - Al2O3 + 6H+ = 2Al+3 + 3H2O - log_k 22.98 - delta_h -0 kcal + Al2O3 + 6 H+ = 2 Al+3 + 3 H2O + log_k 22.98 + delta_h -0 kcal Goethite - FeOOH + 3H+ = Fe+3 + 2H2O - log_k 0.5 - delta_h -14.48 kcal + FeOOH + 3 H+ = Fe+3 + 2 H2O + log_k 0.5 + delta_h -14.48 kcal Greenalite - Fe3Si2O5(OH)4 + 6H+ = 3Fe+2 + 2H4SiO4 + H2O - log_k 20.81 - delta_h -0 kcal + Fe3Si2O5(OH)4 + 6 H+ = 3 Fe+2 + 2 H4SiO4 + H2O + log_k 20.81 + delta_h -0 kcal Greigite - Fe3S4 + 4H+ = 2Fe+3 + Fe+2 + 4HS- - log_k -45.035 - delta_h -0 kcal + Fe3S4 + 4 H+ = 2 Fe+3 + Fe+2 + 4 HS- + log_k -45.035 + delta_h -0 kcal Gypsum - CaSO4:2H2O = Ca+2 + SO4-2 + 2H2O + CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O # # Log K gives too small a solubility < 10 mmol/L # # D. Parkhurst 7/13/09, Replacing log K with minteq version 4 log K -# log_k -4.848 +# log_k -4.848 # delta_h 0.261 kcal - log_k -4.61 - delta_h 1 kJ + log_k -4.61 + delta_h 1 kJ Halite NaCl = Na+ + Cl- - log_k 1.582 - delta_h 0.918 kcal + log_k 1.582 + delta_h 0.918 kcal Hematite - Fe2O3 + 6H+ = 2Fe+3 + 3H2O - log_k -4.008 + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + log_k -4.008 delta_h -30.845 kcal Huntite - CaMg3(CO3)4 = 3Mg+2 + Ca+2 + 4CO3-2 - log_k -29.968 - delta_h -25.76 kcal + CaMg3(CO3)4 = 3 Mg+2 + Ca+2 + 4 CO3-2 + log_k -29.968 + delta_h -25.76 kcal Hydromagnesite - Mg5(CO3)4(OH)2:4H2O + 2H+ = 5Mg+2 + 4CO3-2 + 6H2O - log_k -8.766 - delta_h -52.21 kcal + Mg5(CO3)4(OH)2:4H2O + 2 H+ = 5 Mg+2 + 4 CO3-2 + 6 H2O + log_k -8.766 + delta_h -52.21 kcal Jarosite-Na - NaFe3(SO4)2(OH)6 + 6H+ = Na+ + 3Fe+3 + 2SO4-2 + 6H2O - log_k -11.2 - delta_h -36.18 kcal + NaFe3(SO4)2(OH)6 + 6 H+ = Na+ + 3 Fe+3 + 2 SO4-2 + 6 H2O + log_k -11.2 + delta_h -36.18 kcal Jarosite-K - KFe3(SO4)2(OH)6 + 6H+ = K+ + 3Fe+3 + 2SO4-2 + 6H2O - log_k -14.8 - delta_h -31.28 kcal + KFe3(SO4)2(OH)6 + 6 H+ = K+ + 3 Fe+3 + 2 SO4-2 + 6 H2O + log_k -14.8 + delta_h -31.28 kcal Jarosite-H - (H3O)Fe3(SO4)2(OH)6 + 5H+ = 3Fe+3 + 2SO4-2 + 7H2O - log_k -12.1 - delta_h -55.15 kcal + (H3O)Fe3(SO4)2(OH)6 + 5 H+ = 3 Fe+3 + 2 SO4-2 + 7 H2O + log_k -12.1 + delta_h -55.15 kcal Mackinawite FeS + H+ = Fe+2 + HS- - log_k -4.648 - delta_h -0 kcal + log_k -4.648 + delta_h -0 kcal Magadiite - NaSi7O13(OH)3:3H2O + H+ + 9H2O = Na+ + 7H4SiO4 - log_k -14.3 - delta_h -0 kcal + NaSi7O13(OH)3:3H2O + H+ + 9 H2O = Na+ + 7 H4SiO4 + log_k -14.3 + delta_h -0 kcal Maghemite - Fe2O3 + 6H+ = 2Fe+3 + 3H2O - log_k 6.386 - delta_h -0 kcal + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + log_k 6.386 + delta_h -0 kcal Magnesite MgCO3 = Mg+2 + CO3-2 - log_k -8.029 - delta_h -6.169 kcal + log_k -8.029 + delta_h -6.169 kcal Magnetite - Fe3O4 + 8H+ = 2Fe+3 + Fe+2 + 4H2O - log_k 3.737 - delta_h -50.46 kcal + Fe3O4 + 8 H+ = 2 Fe+3 + Fe+2 + 4 H2O + log_k 3.737 + delta_h -50.46 kcal Melanterite - FeSO4:7H2O = Fe+2 + SO4-2 + 7H2O - log_k -2.47 - delta_h 2.86 kcal + FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O + log_k -2.47 + delta_h 2.86 kcal Mirabilite - Na2SO4:10H2O = 2Na+ + SO4-2 + 10H2O - log_k -1.114 - delta_h 18.987 kcal + Na2SO4:10H2O = 2 Na+ + SO4-2 + 10 H2O + log_k -1.114 + delta_h 18.987 kcal Natron - Na2CO3:10H2O = 2Na+ + CO3-2 + 10H2O - log_k -1.311 - delta_h 15.745 kcal + Na2CO3:10H2O = 2 Na+ + CO3-2 + 10 H2O + log_k -1.311 + delta_h 15.745 kcal Nesquehonite - MgCO3:3H2O = Mg+2 + CO3-2 + 3H2O - log_k -5.621 - delta_h -5.789 kcal + MgCO3:3H2O = Mg+2 + CO3-2 + 3 H2O + log_k -5.621 + delta_h -5.789 kcal Phlogopite - KMg3AlSi3O10(OH)2 + 10H+ = K+ + 3Mg+2 + Al+3 + 3H4SiO4 - log_k 66.3 - delta_h -86.36 kcal + KMg3AlSi3O10(OH)2 + 10 H+ = K+ + 3 Mg+2 + Al+3 + 3 H4SiO4 + log_k 66.3 + delta_h -86.36 kcal Pyrite - FeS2 + 2H+ + 2e- = Fe+2 + 2HS- - log_k -18.479 - delta_h 11.3 kcal + FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS- + log_k -18.479 + delta_h 11.3 kcal Quartz - SiO2 + 2H2O = H4SiO4 - log_k -4.006 - delta_h 6.22 kcal + SiO2 + 2 H2O = H4SiO4 + log_k -4.006 + delta_h 6.22 kcal Sepiolite(a) - Mg2Si3O7.5OH:3H2O + 0.5H2O + 4H+ = 2Mg+2 + 3H4SiO4 - log_k 18.78 - delta_h -0 kcal + Mg2Si3O7.5OH:3H2O + 0.5 H2O + 4 H+ = 2 Mg+2 + 3 H4SiO4 + log_k 18.78 + delta_h -0 kcal Siderite FeCO3 = Fe+2 + CO3-2 - log_k -10.55 - delta_h -5.328 kcal + log_k -10.55 + delta_h -5.328 kcal SiO2(a) - SiO2 + 2H2O = H4SiO4 - log_k -3.018 - delta_h 4.44 kcal + SiO2 + 2 H2O = H4SiO4 + log_k -3.018 + delta_h 4.44 kcal SiO2(am) - SiO2 + 2H2O = H4SiO4 - log_k -2.71 - delta_h 3.91 kcal + SiO2 + 2 H2O = H4SiO4 + log_k -2.71 + delta_h 3.91 kcal SrF2 - SrF2 = Sr+2 + 2F- - log_k -8.54 - delta_h 1.25 kcal + SrF2 = Sr+2 + 2 F- + log_k -8.54 + delta_h 1.25 kcal Strengite - FePO4:2H2O = Fe+3 + PO4-3 + 2H2O - log_k -26.4 - delta_h -2.03 kcal + FePO4:2H2O = Fe+3 + PO4-3 + 2 H2O + log_k -26.4 + delta_h -2.03 kcal Strontianite SrCO3 = Sr+2 + CO3-2 - log_k -9.25 - delta_h -0.69 kcal + log_k -9.25 + delta_h -0.69 kcal Talc - Mg3Si4O10(OH)2 + 4H2O + 6H+ = 3Mg+2 + 4H4SiO4 - log_k 23.055 + Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 + log_k 23.055 delta_h -35.005 kcal Thenardite - Na2SO4 = 2Na+ + SO4-2 - log_k -0.179 - delta_h -0.572 kcal + Na2SO4 = 2 Na+ + SO4-2 + log_k -0.179 + delta_h -0.572 kcal Thermonatrite - Na2CO3:H2O = 2Na+ + CO3-2 + H2O - log_k 0.125 - delta_h -2.802 kcal + Na2CO3:H2O = 2 Na+ + CO3-2 + H2O + log_k 0.125 + delta_h -2.802 kcal Tremolite - Ca2Mg5Si8O22(OH)2 + 8H2O + 14H+ = 2Ca+2 + 5Mg+2 + 8H4SiO4 - log_k 56.546 + Ca2Mg5Si8O22(OH)2 + 8 H2O + 14 H+ = 2 Ca+2 + 5 Mg+2 + 8 H4SiO4 + log_k 56.546 delta_h -96.615 kcal Vivianite - Fe3(PO4)2:8H2O = 3Fe+2 + 2PO4-3 + 8H2O - log_k -36 - delta_h -0 kcal + Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O + log_k -36 + delta_h -0 kcal Witherite BaCO3 = Ba+2 + CO3-2 - log_k -8.585 - delta_h 0.36 kcal + log_k -8.585 + delta_h 0.36 kcal Pyrolusite - MnO2 + 4H+ + e- = Mn+3 + 2H2O - log_k 15.861 - delta_h -29.18 kcal + MnO2 + 4 H+ + e- = Mn+3 + 2 H2O + log_k 15.861 + delta_h -29.18 kcal Birnessite - MnO2 + 4H+ + e- = Mn+3 + 2H2O - log_k 18.091 - delta_h -0 kcal + MnO2 + 4 H+ + e- = Mn+3 + 2 H2O + log_k 18.091 + delta_h -0 kcal Nsutite - MnO2 + 4H+ + e- = Mn+3 + 2H2O - log_k 17.504 - delta_h -0 kcal + MnO2 + 4 H+ + e- = Mn+3 + 2 H2O + log_k 17.504 + delta_h -0 kcal Bixbyite - Mn2O3 + 6H+ = 2Mn+3 + 3H2O - log_k -0.611 + Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O + log_k -0.611 delta_h -15.245 kcal Hausmannite - Mn3O4 + 8H+ + 2e- = 3Mn+2 + 4H2O - log_k 61.54 - delta_h -80.14 kcal + Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O + log_k 61.54 + delta_h -80.14 kcal Pyrocroite - Mn(OH)2 + 2H+ = Mn+2 + 2H2O - log_k 15.088 - delta_h -22.59 kcal + Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O + log_k 15.088 + delta_h -22.59 kcal Manganite - MnOOH + 3H+ = Mn+3 + 2H2O - log_k -0.238 - delta_h -0 kcal + MnOOH + 3 H+ = Mn+3 + 2 H2O + log_k -0.238 + delta_h -0 kcal Rhodochrosite MnCO3 = Mn+2 + CO3-2 - log_k -10.41 - delta_h -2.079 kcal + log_k -10.41 + delta_h -2.079 kcal MnCl2:4H2O - MnCl2:4H2O = Mn+2 + 2Cl- + 4H2O - log_k 2.71 - delta_h 17.38 kcal + MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O + log_k 2.71 + delta_h 17.38 kcal MnS(Green) MnS + H+ = Mn+2 + HS- - log_k 3.8 - delta_h -5.79 kcal + log_k 3.8 + delta_h -5.79 kcal MnSO4 MnSO4 = Mn+2 + SO4-2 - log_k 2.669 - delta_h -15.48 kcal + log_k 2.669 + delta_h -15.48 kcal Mn2(SO4)3 - Mn2(SO4)3 = 2Mn+3 + 3SO4-2 - log_k -5.711 - delta_h -39.06 kcal + Mn2(SO4)3 = 2 Mn+3 + 3 SO4-2 + log_k -5.711 + delta_h -39.06 kcal Mn3(PO4)2 - Mn3(PO4)2 = 3Mn+2 + 2PO4-3 - log_k -23.827 - delta_h 2.12 kcal + Mn3(PO4)2 = 3 Mn+2 + 2 PO4-3 + log_k -23.827 + delta_h 2.12 kcal CuMetal Cu = Cu+ + e- - log_k -8.76 - delta_h 17.13 kcal + log_k -8.76 + delta_h 17.13 kcal Nantokite CuCl = Cu+ + Cl- - log_k -6.76 - delta_h 9.98 kcal + log_k -6.76 + delta_h 9.98 kcal CuF CuF = Cu+ + F- - log_k 7.08 - delta_h -12.37 kcal + log_k 7.08 + delta_h -12.37 kcal Cuprite - Cu2O + 2H+ = 2Cu+ + H2O - log_k -1.55 - delta_h 6.245 kcal + Cu2O + 2 H+ = 2 Cu+ + H2O + log_k -1.55 + delta_h 6.245 kcal Chalcocite - Cu2S + H+ = 2Cu+ + HS- - log_k -34.619 - delta_h 49.35 kcal + Cu2S + H+ = 2 Cu+ + HS- + log_k -34.619 + delta_h 49.35 kcal Djurleite - Cu0.066Cu1.868S + H+ = 0.066Cu+2 + 1.868Cu+ + HS- - log_k -33.92 - delta_h 47.881 kcal + Cu0.066Cu1.868S + H+ = 0.066 Cu+2 + 1.868 Cu+ + HS- + log_k -33.92 + delta_h 47.881 kcal Anilite - Cu0.25Cu1.5S + H+ = 0.25Cu+2 + 1.5Cu+ + HS- - log_k -31.878 - delta_h 43.535 kcal + Cu0.25Cu1.5S + H+ = 0.25 Cu+2 + 1.5 Cu+ + HS- + log_k -31.878 + delta_h 43.535 kcal BlaubleiII - Cu0.6Cu0.8S + H+ = 0.6Cu+2 + 0.8Cu+ + HS- - log_k -27.279 - delta_h -0 kcal + Cu0.6Cu0.8S + H+ = 0.6 Cu+2 + 0.8 Cu+ + HS- + log_k -27.279 + delta_h -0 kcal BlaubleiI - Cu0.9Cu0.2S + H+ = 0.9Cu+2 + 0.2Cu+ + HS- - log_k -24.162 - delta_h -0 kcal + Cu0.9Cu0.2S + H+ = 0.9 Cu+2 + 0.2 Cu+ + HS- + log_k -24.162 + delta_h -0 kcal Covellite CuS + H+ = Cu+2 + HS- - log_k -23.038 - delta_h 24.01 kcal + log_k -23.038 + delta_h 24.01 kcal Cu2SO4 - Cu2SO4 = 2Cu+ + SO4-2 - log_k -1.95 - delta_h -4.56 kcal + Cu2SO4 = 2 Cu+ + SO4-2 + log_k -1.95 + delta_h -4.56 kcal CuprousFerrite - CuFeO2 + 4H+ = Cu+ + Fe+3 + 2H2O - log_k -8.92 - delta_h -3.8 kcal + CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O + log_k -8.92 + delta_h -3.8 kcal Melanothallite - CuCl2 = Cu+2 + 2Cl- - log_k 3.73 - delta_h -12.32 kcal + CuCl2 = Cu+2 + 2 Cl- + log_k 3.73 + delta_h -12.32 kcal CuCO3 CuCO3 = Cu+2 + CO3-2 - log_k -9.63 - delta_h -0 kcal + log_k -9.63 + delta_h -0 kcal CuF2 - CuF2 = Cu+2 + 2F- - log_k -0.62 - delta_h -13.32 kcal + CuF2 = Cu+2 + 2 F- + log_k -0.62 + delta_h -13.32 kcal CuF2:2H2O - CuF2:2H2O = Cu+2 + 2F- + 2H2O - log_k -4.55 - delta_h -3.65 kcal + CuF2:2H2O = Cu+2 + 2 F- + 2 H2O + log_k -4.55 + delta_h -3.65 kcal Cu(OH)2 - Cu(OH)2 + 2H+ = Cu+2 + 2H2O - log_k 8.64 - delta_h -15.25 kcal + Cu(OH)2 + 2 H+ = Cu+2 + 2 H2O + log_k 8.64 + delta_h -15.25 kcal Atacamite - Cu2(OH)3Cl + 3H+ = 2Cu+2 + 3H2O + Cl- - log_k 7.34 - delta_h -18.69 kcal + Cu2(OH)3Cl + 3 H+ = 2 Cu+2 + 3 H2O + Cl- + log_k 7.34 + delta_h -18.69 kcal Cu2(OH)3NO3 - Cu2(OH)3NO3 + 3H+ = 2Cu+2 + 3H2O + NO3- - log_k 9.24 - delta_h -17.35 kcal + Cu2(OH)3NO3 + 3 H+ = 2 Cu+2 + 3 H2O + NO3- + log_k 9.24 + delta_h -17.35 kcal Antlerite - Cu3(OH)4SO4 + 4H+ = 3Cu+2 + 4H2O + SO4-2 - log_k 8.29 - delta_h -0 kcal + Cu3(OH)4SO4 + 4 H+ = 3 Cu+2 + 4 H2O + SO4-2 + log_k 8.29 + delta_h -0 kcal Brochantite - Cu4(OH)6SO4 + 6H+ = 4Cu+2 + 6H2O + SO4-2 - log_k 15.34 - delta_h -0 kcal + Cu4(OH)6SO4 + 6 H+ = 4 Cu+2 + 6 H2O + SO4-2 + log_k 15.34 + delta_h -0 kcal Langite - Cu4(OH)6SO4:H2O + 6H+ = 4Cu+2 + 7H2O + SO4-2 - log_k 16.79 - delta_h -39.61 kcal + Cu4(OH)6SO4:H2O + 6 H+ = 4 Cu+2 + 7 H2O + SO4-2 + log_k 16.79 + delta_h -39.61 kcal Tenorite - CuO + 2H+ = Cu+2 + H2O - log_k 7.62 - delta_h -15.24 kcal + CuO + 2 H+ = Cu+2 + H2O + log_k 7.62 + delta_h -15.24 kcal CuOCuSO4 - CuO:CuSO4 + 2H+ = 2Cu+2 + H2O + SO4-2 - log_k 11.53 + CuO:CuSO4 + 2 H+ = 2 Cu+2 + H2O + SO4-2 + log_k 11.53 delta_h -35.575 kcal Cu3(PO4)2 - Cu3(PO4)2 = 3Cu+2 + 2PO4-3 - log_k -36.85 - delta_h -0 kcal + Cu3(PO4)2 = 3 Cu+2 + 2 PO4-3 + log_k -36.85 + delta_h -0 kcal Cu3(PO4)2:3H2O - Cu3(PO4)2:3H2O = 3Cu+2 + 2PO4-3 + 3H2O - log_k -35.12 - delta_h -0 kcal + Cu3(PO4)2:3H2O = 3 Cu+2 + 2 PO4-3 + 3 H2O + log_k -35.12 + delta_h -0 kcal CuSO4 CuSO4 = Cu+2 + SO4-2 - log_k 3.01 - delta_h -18.14 kcal + log_k 3.01 + delta_h -18.14 kcal Chalcanthite - CuSO4:5H2O = Cu+2 + SO4-2 + 5H2O - log_k -2.64 - delta_h 1.44 kcal + CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O + log_k -2.64 + delta_h 1.44 kcal Dioptase - CuSiO3:H2O + 2H+ = Cu+2 + H4SiO4 - log_k 6.5 - delta_h -8.96 kcal + CuSiO3:H2O + 2 H+ = Cu+2 + H4SiO4 + log_k 6.5 + delta_h -8.96 kcal CupricFerrite - CuFe2O4 + 8H+ = Cu+2 + 2Fe+3 + 4H2O - log_k 5.88 - delta_h -38.69 kcal + CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O + log_k 5.88 + delta_h -38.69 kcal Chalcopyrite - CuFeS2 + 2H+ = Cu+2 + Fe+2 + 2HS- - log_k -35.27 - delta_h 35.48 kcal + CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS- + log_k -35.27 + delta_h 35.48 kcal CuBr CuBr = Cu+ + Br- - log_k -8.21 - delta_h 13.08 kcal + log_k -8.21 + delta_h 13.08 kcal CuI CuI = Cu+ + I- - log_k -11.89 - delta_h 20.14 kcal + log_k -11.89 + delta_h 20.14 kcal ZnMetal - Zn = Zn+2 + 2e- - log_k 25.757 - delta_h -36.78 kcal + Zn = Zn+2 + 2 e- + log_k 25.757 + delta_h -36.78 kcal ZnCl2 - ZnCl2 = Zn+2 + 2Cl- - log_k 7.03 - delta_h -17.48 kcal + ZnCl2 = Zn+2 + 2 Cl- + log_k 7.03 + delta_h -17.48 kcal Smithsonite ZnCO3 = Zn+2 + CO3-2 - log_k -10 - delta_h -4.36 kcal + log_k -10 + delta_h -4.36 kcal ZnCO3:H2O ZnCO3:H2O = Zn+2 + CO3-2 + H2O - log_k -10.26 - delta_h -0 kcal + log_k -10.26 + delta_h -0 kcal ZnF2 - ZnF2 = Zn+2 + 2F- - log_k -1.52 - delta_h -13.08 kcal + ZnF2 = Zn+2 + 2 F- + log_k -1.52 + delta_h -13.08 kcal Zn(OH)2(A) - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 12.45 - delta_h -0 kcal + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 12.45 + delta_h -0 kcal Zn(OH)2(C) - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 12.2 - delta_h -0 kcal + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 12.2 + delta_h -0 kcal Zn(OH)2(B) - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 11.75 - delta_h -0 kcal + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.75 + delta_h -0 kcal Zn(OH)2(G) - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 11.71 - delta_h -0 kcal + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.71 + delta_h -0 kcal Zn(OH)2(E) - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 11.5 - delta_h -0 kcal + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.5 + delta_h -0 kcal Zn2(OH)3Cl - Zn2(OH)3Cl + 3H+ = 2Zn+2 + 3H2O + Cl- - log_k 15.2 - delta_h -0 kcal + Zn2(OH)3Cl + 3 H+ = 2 Zn+2 + 3 H2O + Cl- + log_k 15.2 + delta_h -0 kcal Zn5(OH)8Cl2 - Zn5(OH)8Cl2 + 8H+ = 5Zn+2 + 8H2O + 2Cl- - log_k 38.5 - delta_h -0 kcal + Zn5(OH)8Cl2 + 8 H+ = 5 Zn+2 + 8 H2O + 2 Cl- + log_k 38.5 + delta_h -0 kcal Zn2(OH)2SO4 - Zn2(OH)2SO4 + 2H+ = 2Zn+2 + 2H2O + SO4-2 - log_k 7.5 - delta_h -0 kcal + Zn2(OH)2SO4 + 2 H+ = 2 Zn+2 + 2 H2O + SO4-2 + log_k 7.5 + delta_h -0 kcal Zn4(OH)6SO4 - Zn4(OH)6SO4 + 6H+ = 4Zn+2 + 6H2O + SO4-2 - log_k 28.4 - delta_h -0 kcal + Zn4(OH)6SO4 + 6 H+ = 4 Zn+2 + 6 H2O + SO4-2 + log_k 28.4 + delta_h -0 kcal Zn(NO3)2:6H2O - Zn(NO3)2:6H2O = Zn+2 + 2NO3- + 6H2O - log_k 3.44 - delta_h 5.51 kcal + Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O + log_k 3.44 + delta_h 5.51 kcal ZnO(Active) - ZnO + 2H+ = Zn+2 + H2O - log_k 11.31 - delta_h -0 kcal + ZnO + 2 H+ = Zn+2 + H2O + log_k 11.31 + delta_h -0 kcal Zincite - ZnO + 2H+ = Zn+2 + H2O - log_k 11.14 - delta_h -21.86 kcal + ZnO + 2 H+ = Zn+2 + H2O + log_k 11.14 + delta_h -21.86 kcal Zn3O(SO4)2 - Zn3O(SO4)2 + 2H+ = 3Zn+2 + 2SO4-2 + H2O - log_k 19.02 - delta_h -62 kcal + Zn3O(SO4)2 + 2 H+ = 3 Zn+2 + 2 SO4-2 + H2O + log_k 19.02 + delta_h -62 kcal Zn3(PO4)2:4H2O - Zn3(PO4)2:4H2O = 3Zn+2 + 2PO4-3 + 4H2O - log_k -32.04 - delta_h -0 kcal + Zn3(PO4)2:4H2O = 3 Zn+2 + 2 PO4-3 + 4 H2O + log_k -32.04 + delta_h -0 kcal ZnS(A) ZnS + H+ = Zn+2 + HS- - log_k -9.052 - delta_h 3.67 kcal + log_k -9.052 + delta_h 3.67 kcal Sphalerite ZnS + H+ = Zn+2 + HS- - log_k -11.618 - delta_h 8.25 kcal + log_k -11.618 + delta_h 8.25 kcal Wurtzite ZnS + H+ = Zn+2 + HS- - log_k -9.682 - delta_h 5.06 kcal + log_k -9.682 + delta_h 5.06 kcal ZnSiO3 - ZnSiO3 + 2H+ + H2O = Zn+2 + H4SiO4 - log_k 2.93 - delta_h -18.27 kcal + ZnSiO3 + 2 H+ + H2O = Zn+2 + H4SiO4 + log_k 2.93 + delta_h -18.27 kcal Willemite - Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4 - log_k 15.33 - delta_h -33.37 kcal + Zn2SiO4 + 4 H+ = 2 Zn+2 + H4SiO4 + log_k 15.33 + delta_h -33.37 kcal Zincosite ZnSO4 = Zn+2 + SO4-2 - log_k 3.01 - delta_h -19.2 kcal + log_k 3.01 + delta_h -19.2 kcal ZnSO4:H2O ZnSO4:H2O = Zn+2 + SO4-2 + H2O - log_k -0.57 - delta_h -10.64 kcal + log_k -0.57 + delta_h -10.64 kcal Bianchite - ZnSO4:6H2O = Zn+2 + SO4-2 + 6H2O - log_k -1.765 - delta_h -0.16 kcal + ZnSO4:6H2O = Zn+2 + SO4-2 + 6 H2O + log_k -1.765 + delta_h -0.16 kcal Goslarite - ZnSO4:7H2O = Zn+2 + SO4-2 + 7H2O - log_k -1.96 - delta_h 3.3 kcal + ZnSO4:7H2O = Zn+2 + SO4-2 + 7 H2O + log_k -1.96 + delta_h 3.3 kcal ZnBr2:2H2O - ZnBr2:2H2O = Zn+2 + 2Br- + 2H2O - log_k 5.21 - delta_h -7.51 kcal + ZnBr2:2H2O = Zn+2 + 2 Br- + 2 H2O + log_k 5.21 + delta_h -7.51 kcal ZnI2 - ZnI2 = Zn+2 + 2I- - log_k 7.23 - delta_h -13.44 kcal + ZnI2 = Zn+2 + 2 I- + log_k 7.23 + delta_h -13.44 kcal CdMetal - Cd = Cd+2 + 2e- - log_k 13.49 - delta_h -18 kcal + Cd = Cd+2 + 2 e- + log_k 13.49 + delta_h -18 kcal Cd(Gamma) - Cd = Cd+2 + 2e- - log_k 13.59 - delta_h -18.14 kcal + Cd = Cd+2 + 2 e- + log_k 13.59 + delta_h -18.14 kcal Otavite CdCO3 = Cd+2 + CO3-2 - log_k -13.74 - delta_h -0.58 kcal + log_k -13.74 + delta_h -0.58 kcal CdCl2 - CdCl2 = Cd+2 + 2Cl- - log_k -0.68 - delta_h -4.47 kcal + CdCl2 = Cd+2 + 2 Cl- + log_k -0.68 + delta_h -4.47 kcal CdCl2:H2O - CdCl2:H2O = Cd+2 + 2Cl- + H2O - log_k -1.71 - delta_h -1.82 kcal + CdCl2:H2O = Cd+2 + 2 Cl- + H2O + log_k -1.71 + delta_h -1.82 kcal CdCl2:2.5H2O - CdCl2:2.5H2O = Cd+2 + 2Cl- + 2.5H2O - log_k -1.94 - delta_h 1.71 kcal + CdCl2:2.5H2O = Cd+2 + 2 Cl- + 2.5 H2O + log_k -1.94 + delta_h 1.71 kcal CdF2 - CdF2 = Cd+2 + 2F- - log_k -2.98 - delta_h -9.72 kcal + CdF2 = Cd+2 + 2 F- + log_k -2.98 + delta_h -9.72 kcal Cd(OH)2(A) - Cd(OH)2 + 2H+ = Cd+2 + 2H2O - log_k 13.73 - delta_h -20.77 kcal + Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O + log_k 13.73 + delta_h -20.77 kcal Cd(OH)2(C) - Cd(OH)2 + 2H+ = Cd+2 + 2H2O - log_k 13.65 - delta_h -0 kcal + Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O + log_k 13.65 + delta_h -0 kcal CdOHCl CdOHCl + H+ = Cd+2 + H2O + Cl- - log_k 3.52 - delta_h -7.407 kcal + log_k 3.52 + delta_h -7.407 kcal Cd3(OH)4SO4 - Cd3(OH)4SO4 + 4H+ = 3Cd+2 + 4H2O + SO4-2 - log_k 22.56 - delta_h -0 kcal + Cd3(OH)4SO4 + 4 H+ = 3 Cd+2 + 4 H2O + SO4-2 + log_k 22.56 + delta_h -0 kcal Cd3(OH)2(SO4)2 - Cd3(OH)2(SO4)2 + 2H+ = 3Cd+2 + 2H2O + 2SO4-2 - log_k 6.71 - delta_h -0 kcal + Cd3(OH)2(SO4)2 + 2 H+ = 3 Cd+2 + 2 H2O + 2 SO4-2 + log_k 6.71 + delta_h -0 kcal Cd4(OH)6SO4 - Cd4(OH)6SO4 + 6H+ = 4Cd+2 + 6H2O + SO4-2 - log_k 28.4 - delta_h -0 kcal + Cd4(OH)6SO4 + 6 H+ = 4 Cd+2 + 6 H2O + SO4-2 + log_k 28.4 + delta_h -0 kcal Monteponite - CdO + 2H+ = Cd+2 + H2O - log_k 15.12 - delta_h -24.76 kcal + CdO + 2 H+ = Cd+2 + H2O + log_k 15.12 + delta_h -24.76 kcal Cd3(PO4)2 - Cd3(PO4)2 = 3Cd+2 + 2PO4-3 - log_k -32.6 - delta_h -0 kcal + Cd3(PO4)2 = 3 Cd+2 + 2 PO4-3 + log_k -32.6 + delta_h -0 kcal CdSiO3 - CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4 - log_k 9.06 - delta_h -16.63 kcal + CdSiO3 + H2O + 2 H+ = Cd+2 + H4SiO4 + log_k 9.06 + delta_h -16.63 kcal CdSO4 CdSO4 = Cd+2 + SO4-2 - log_k -0.1 - delta_h -14.74 kcal + log_k -0.1 + delta_h -14.74 kcal CdSO4:H2O CdSO4:H2O = Cd+2 + SO4-2 + H2O - log_k -1.657 - delta_h -7.52 kcal + log_k -1.657 + delta_h -7.52 kcal CdSO4:2.67H2O - CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67H2O - log_k -1.873 - delta_h -4.3 kcal + CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67 H2O + log_k -1.873 + delta_h -4.3 kcal Greenockite CdS + H+ = Cd+2 + HS- - log_k -15.93 - delta_h 16.36 kcal + log_k -15.93 + delta_h 16.36 kcal CdBr2:4H2O - CdBr2:4H2O = Cd+2 + 2Br- + 4H2O - log_k -2.42 - delta_h 7.23 kcal + CdBr2:4H2O = Cd+2 + 2 Br- + 4 H2O + log_k -2.42 + delta_h 7.23 kcal CdI2 - CdI2 = Cd+2 + 2I- - log_k -3.61 - delta_h 4.08 kcal + CdI2 = Cd+2 + 2 I- + log_k -3.61 + delta_h 4.08 kcal PbMetal - Pb = Pb+2 + 2e- - log_k 4.27 - delta_h 0.4 kcal + Pb = Pb+2 + 2 e- + log_k 4.27 + delta_h 0.4 kcal Cotunnite - PbCl2 = Pb+2 + 2Cl- - log_k -4.77 - delta_h 5.6 kcal + PbCl2 = Pb+2 + 2 Cl- + log_k -4.77 + delta_h 5.6 kcal Matlockite PbClF = Pb+2 + Cl- + F- - log_k -9.43 - delta_h 7.95 kcal + log_k -9.43 + delta_h 7.95 kcal Phosgenite - PbCl2:PbCO3 = 2Pb+2 + 2Cl- + CO3-2 - log_k -19.81 - delta_h -0 kcal + PbCl2:PbCO3 = 2 Pb+2 + 2 Cl- + CO3-2 + log_k -19.81 + delta_h -0 kcal Cerussite PbCO3 = Pb+2 + CO3-2 - log_k -13.13 - delta_h 4.86 kcal + log_k -13.13 + delta_h 4.86 kcal PbF2 - PbF2 = Pb+2 + 2F- - log_k -7.44 - delta_h -0.7 kcal + PbF2 = Pb+2 + 2 F- + log_k -7.44 + delta_h -0.7 kcal Massicot - PbO + 2H+ = Pb+2 + H2O - log_k 12.91 - delta_h -16.78 kcal + PbO + 2 H+ = Pb+2 + H2O + log_k 12.91 + delta_h -16.78 kcal Litharge - PbO + 2H+ = Pb+2 + H2O - log_k 12.72 - delta_h -16.38 kcal + PbO + 2 H+ = Pb+2 + H2O + log_k 12.72 + delta_h -16.38 kcal PbO:0.3H2O - PbO:0.33H2O + 2H+ = Pb+2 + 1.33H2O - log_k 12.98 - delta_h -0 kcal + PbO:0.33H2O + 2 H+ = Pb+2 + 1.33 H2O + log_k 12.98 + delta_h -0 kcal Pb2OCO3 - Pb2OCO3 + 2H+ = 2Pb+2 + H2O + CO3-2 - log_k -0.5 - delta_h -11.46 kcal + Pb2OCO3 + 2 H+ = 2 Pb+2 + H2O + CO3-2 + log_k -0.5 + delta_h -11.46 kcal Larnakite - PbO:PbSO4 + 2H+ = 2Pb+2 + SO4-2 + H2O - log_k -0.28 - delta_h -6.44 kcal + PbO:PbSO4 + 2 H+ = 2 Pb+2 + SO4-2 + H2O + log_k -0.28 + delta_h -6.44 kcal Pb3O2SO4 - Pb3O2SO4 + 4H+ = 3Pb+2 + SO4-2 + 2H2O - log_k 10.4 - delta_h -20.75 kcal + Pb3O2SO4 + 4 H+ = 3 Pb+2 + SO4-2 + 2 H2O + log_k 10.4 + delta_h -20.75 kcal Pb4O3SO4 - Pb4O3SO4 + 6H+ = 4Pb+2 + SO4-2 + 3H2O - log_k 22.1 - delta_h -35.07 kcal + Pb4O3SO4 + 6 H+ = 4 Pb+2 + SO4-2 + 3 H2O + log_k 22.1 + delta_h -35.07 kcal ClPyromorphite - Pb5(PO4)3Cl = 5Pb+2 + 3PO4-3 + Cl- - log_k -84.43 - delta_h -0 kcal + Pb5(PO4)3Cl = 5 Pb+2 + 3 PO4-3 + Cl- + log_k -84.43 + delta_h -0 kcal Hxypyromorphite - Pb5(PO4)3OH + H+ = 5Pb+2 + 3PO4-3 + H2O - log_k -62.79 - delta_h -0 kcal + Pb5(PO4)3OH + H+ = 5 Pb+2 + 3 PO4-3 + H2O + log_k -62.79 + delta_h -0 kcal Pb3O2CO3 - Pb3O2CO3 + 4H+ = 3Pb+2 + CO3-2 + 2H2O - log_k 11.02 - delta_h -26.43 kcal + Pb3O2CO3 + 4 H+ = 3 Pb+2 + CO3-2 + 2 H2O + log_k 11.02 + delta_h -26.43 kcal Plumbogummite - PbAl3(PO4)2(OH)5:H2O + 5H+ = Pb+2 + 3Al+3 + 2PO4-3 + 6H2O - log_k -32.79 - delta_h -0 kcal + PbAl3(PO4)2(OH)5:H2O + 5 H+ = Pb+2 + 3 Al+3 + 2 PO4-3 + 6 H2O + log_k -32.79 + delta_h -0 kcal Hinsdalite - PbAl3PO4SO4(OH)6 + 6H+ = Pb+2 + 3Al+3 + PO4-3 + SO4-2 + 6H2O - log_k -2.5 - delta_h -0 kcal + PbAl3PO4SO4(OH)6 + 6 H+ = Pb+2 + 3 Al+3 + PO4-3 + SO4-2 + 6 H2O + log_k -2.5 + delta_h -0 kcal Tsumebite - Pb2CuPO4(OH)3:3H2O + 3H+ = 2Pb+2 + Cu+2 + PO4-3 + 6H2O - log_k -9.79 - delta_h -0 kcal + Pb2CuPO4(OH)3:3H2O + 3 H+ = 2 Pb+2 + Cu+2 + PO4-3 + 6 H2O + log_k -9.79 + delta_h -0 kcal PbSiO3 - PbSiO3 + H2O + 2H+ = Pb+2 + H4SiO4 - log_k 7.32 - delta_h -9.26 kcal + PbSiO3 + H2O + 2 H+ = Pb+2 + H4SiO4 + log_k 7.32 + delta_h -9.26 kcal Pb2SiO4 - Pb2SiO4 + 4H+ = 2Pb+2 + H4SiO4 - log_k 19.76 - delta_h -26 kcal + Pb2SiO4 + 4 H+ = 2 Pb+2 + H4SiO4 + log_k 19.76 + delta_h -26 kcal Anglesite PbSO4 = Pb+2 + SO4-2 - log_k -7.79 - delta_h 2.15 kcal + log_k -7.79 + delta_h 2.15 kcal Galena PbS + H+ = Pb+2 + HS- - log_k -15.132 - delta_h 19.4 kcal + log_k -15.132 + delta_h 19.4 kcal Plattnerite - PbO2 + 4H+ + 2e- = Pb+2 + 2H2O - log_k 49.3 - delta_h -70.73 kcal + PbO2 + 4 H+ + 2 e- = Pb+2 + 2 H2O + log_k 49.3 + delta_h -70.73 kcal Pb2O3 - Pb2O3 + 6H+ + 2e- = 2Pb+2 + 3H2O - log_k 61.04 - delta_h -0 kcal + Pb2O3 + 6 H+ + 2 e- = 2 Pb+2 + 3 H2O + log_k 61.04 + delta_h -0 kcal Minium - Pb3O4 + 8H+ + 2e- = 3Pb+2 + 4H2O - log_k 73.69 + Pb3O4 + 8 H+ + 2 e- = 3 Pb+2 + 4 H2O + log_k 73.69 delta_h -102.76 kcal Pb(OH)2(C) - Pb(OH)2 + 2H+ = Pb+2 + 2H2O - log_k 8.15 - delta_h -13.99 kcal + Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O + log_k 8.15 + delta_h -13.99 kcal Laurionite PbOHCl + H+ = Pb+2 + Cl- + H2O - log_k 0.623 - delta_h -0 kcal + log_k 0.623 + delta_h -0 kcal Pb2(OH)3Cl - Pb2(OH)3Cl + 3H+ = 2Pb+2 + 3H2O + Cl- - log_k 8.793 - delta_h -0 kcal + Pb2(OH)3Cl + 3 H+ = 2 Pb+2 + 3 H2O + Cl- + log_k 8.793 + delta_h -0 kcal Hydcerussite - Pb(OH)2:2PbCO3 + 2H+ = 3Pb+2 + 2CO3-2 + 2H2O - log_k -17.46 - delta_h -0 kcal + Pb(OH)2:2PbCO3 + 2 H+ = 3 Pb+2 + 2 CO3-2 + 2 H2O + log_k -17.46 + delta_h -0 kcal Pb2O(OH)2 - Pb2O(OH)2 + 4H+ = 2Pb+2 + 3H2O - log_k 26.2 - delta_h -0 kcal + Pb2O(OH)2 + 4 H+ = 2 Pb+2 + 3 H2O + log_k 26.2 + delta_h -0 kcal PbBr2 - PbBr2 = Pb+2 + 2Br- - log_k -5.18 - delta_h 8.1 kcal + PbBr2 = Pb+2 + 2 Br- + log_k -5.18 + delta_h 8.1 kcal PbBrF PbBrF = Pb+2 + Br- + F- - log_k -8.49 - delta_h -0 kcal + log_k -8.49 + delta_h -0 kcal PbI2 - PbI2 = Pb+2 + 2I- - log_k -8.07 - delta_h 15.16 kcal + PbI2 = Pb+2 + 2 I- + log_k -8.07 + delta_h 15.16 kcal Pb4(OH)6SO4 - Pb4(OH)6SO4 + 6H+ = 4Pb+2 + SO4-2 + 6H2O - log_k 21.1 - delta_h -0 kcal + Pb4(OH)6SO4 + 6 H+ = 4 Pb+2 + SO4-2 + 6 H2O + log_k 21.1 + delta_h -0 kcal NiCO3 NiCO3 = Ni+2 + CO3-2 - log_k -6.84 - delta_h -9.94 kcal + log_k -6.84 + delta_h -9.94 kcal Ni(OH)2 - Ni(OH)2 + 2H+ = Ni+2 + 2H2O - log_k 10.8 - delta_h 30.45 kcal + Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O + log_k 10.8 + delta_h 30.45 kcal Ni4(OH)6SO4 - Ni4(OH)6SO4 + 6H+ = 4Ni+2 + SO4-2 + 6H2O - log_k 32 - delta_h -0 kcal + Ni4(OH)6SO4 + 6 H+ = 4 Ni+2 + SO4-2 + 6 H2O + log_k 32 + delta_h -0 kcal Bunsenite - NiO + 2H+ = Ni+2 + H2O - log_k 12.45 - delta_h -23.92 kcal + NiO + 2 H+ = Ni+2 + H2O + log_k 12.45 + delta_h -23.92 kcal Ni3(PO4)2 - Ni3(PO4)2 = 3Ni+2 + 2PO4-3 - log_k -31.3 - delta_h -0 kcal + Ni3(PO4)2 = 3 Ni+2 + 2 PO4-3 + log_k -31.3 + delta_h -0 kcal Millerite NiS + H+ = Ni+2 + HS- - log_k -8.042 - delta_h 2.5 kcal + log_k -8.042 + delta_h 2.5 kcal Retgersite - NiSO4:6H2O = Ni+2 + SO4-2 + 6H2O - log_k -2.04 - delta_h 1.1 kcal + NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O + log_k -2.04 + delta_h 1.1 kcal Morenosite - NiSO4:7H2O = Ni+2 + SO4-2 + 7H2O - log_k -2.36 - delta_h 2.94 kcal + NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O + log_k -2.36 + delta_h 2.94 kcal Ni2SiO4 - Ni2SiO4 + 4H+ = 2Ni+2 + H4SiO4 - log_k 14.54 - delta_h -33.36 kcal + Ni2SiO4 + 4 H+ = 2 Ni+2 + H4SiO4 + log_k 14.54 + delta_h -33.36 kcal AgMetal Ag = Ag+ + e- - log_k -13.51 - delta_h 25.234 kcal + log_k -13.51 + delta_h 25.234 kcal Bromyrite AgBr = Ag+ + Br- - log_k -12.27 - delta_h 20.17 kcal + log_k -12.27 + delta_h 20.17 kcal Cerargyrite AgCl = Ag+ + Cl- - log_k -9.75 - delta_h 15.652 kcal + log_k -9.75 + delta_h 15.652 kcal Ag2CO3 - Ag2CO3 = 2Ag+ + CO3-2 - log_k -11.07 - delta_h 9.53 kcal + Ag2CO3 = 2 Ag+ + CO3-2 + log_k -11.07 + delta_h 9.53 kcal AgF:4H2O - AgF:4H2O = Ag+ + F- + 4H2O - log_k 0.55 - delta_h 4.27 kcal + AgF:4H2O = Ag+ + F- + 4 H2O + log_k 0.55 + delta_h 4.27 kcal Iodyrite AgI = Ag+ + I- - log_k -16.07 - delta_h 26.82 kcal + log_k -16.07 + delta_h 26.82 kcal Ag2O - Ag2O + 2H+ = 2Ag+ + H2O - log_k 12.58 - delta_h -10.43 kcal + Ag2O + 2 H+ = 2 Ag+ + H2O + log_k 12.58 + delta_h -10.43 kcal Ag3PO4 - Ag3PO4 = 3Ag+ + PO4-3 - log_k -17.55 - delta_h -0 kcal + Ag3PO4 = 3 Ag+ + PO4-3 + log_k -17.55 + delta_h -0 kcal Acanthite - Ag2S + H+ = 2Ag+ + HS- - log_k -36.05 - delta_h 53.3 kcal + Ag2S + H+ = 2 Ag+ + HS- + log_k -36.05 + delta_h 53.3 kcal Ag2SO4 - Ag2SO4 = 2Ag+ + SO4-2 - log_k -4.92 - delta_h 4.25 kcal + Ag2SO4 = 2 Ag+ + SO4-2 + log_k -4.92 + delta_h 4.25 kcal Analcime - NaAlSi2O6:H2O + H2O + 4H+ = Na+ + Al+3 + 2H4SiO4 - log_k 6.719 - delta_h -22.84 kcal + NaAlSi2O6:H2O + H2O + 4 H+ = Na+ + Al+3 + 2 H4SiO4 + log_k 6.719 + delta_h -22.84 kcal Halloysite - Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O - log_k 8.994 - delta_h -39.73 kcal + Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O + log_k 8.994 + delta_h -39.73 kcal Kaolinite - Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O - log_k 5.726 - delta_h -35.28 kcal + Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O + log_k 5.726 + delta_h -35.28 kcal Leonhardite - Ca2Al4Si8O24:7H2O + H2O + 16H+ = 2Ca+2 + 8H4SiO4 + 4Al+3 - log_k 16.49 - delta_h -85.36 kcal + Ca2Al4Si8O24:7H2O + H2O + 16 H+ = 2 Ca+2 + 8 H4SiO4 + 4 Al+3 + log_k 16.49 + delta_h -85.36 kcal Albite(low) - NaAlSi3O8 + 4H+ + 4H2O = Na+ + Al+3 + 3H4SiO4 - log_k 2.592 - delta_h -17.4 kcal + NaAlSi3O8 + 4 H+ + 4 H2O = Na+ + Al+3 + 3 H4SiO4 + log_k 2.592 + delta_h -17.4 kcal Albite - NaAlSi3O8 + 4H+ + 4H2O = Na+ + Al+3 + 3H4SiO4 - log_k 3.506 - delta_h -20 kcal + NaAlSi3O8 + 4 H+ + 4 H2O = Na+ + Al+3 + 3 H4SiO4 + log_k 3.506 + delta_h -20 kcal Muscovite - KAl3Si3O10(OH)2 + 10H+ = K+ + 3Al+3 + 3H4SiO4 - log_k 12.99 - delta_h -59.34 kcal + KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4 + log_k 12.99 + delta_h -59.34 kcal Annite - KFe3AlSi3O10(OH)2 + 10H+ = K+ + 3Fe+2 + Al+3 + 3H4SiO4 - log_k 23.29 - delta_h -65.72 kcal + KFe3AlSi3O10(OH)2 + 10 H+ = K+ + 3 Fe+2 + Al+3 + 3 H4SiO4 + log_k 23.29 + delta_h -65.72 kcal Anorthite - CaAl2Si2O8 + 8H+ = Ca+2 + 2Al+3 + 2H4SiO4 - log_k 25.43 - delta_h -70.66 kcal + CaAl2Si2O8 + 8 H+ = Ca+2 + 2 Al+3 + 2 H4SiO4 + log_k 25.43 + delta_h -70.66 kcal Pyrophyllite - Al2Si4O10(OH)2 + 4H2O + 6H+ = 2Al+3 + 4H4SiO4 - log_k -1.598 - delta_h -0 kcal + Al2Si4O10(OH)2 + 4 H2O + 6 H+ = 2 Al+3 + 4 H4SiO4 + log_k -1.598 + delta_h -0 kcal Laumontite - CaAl2Si4O12:4H2O + 8H+ = Ca+2 + 2Al+3 + 4H4SiO4 - log_k 14.46 - delta_h -50.45 kcal + CaAl2Si4O12:4H2O + 8 H+ = Ca+2 + 2 Al+3 + 4 H4SiO4 + log_k 14.46 + delta_h -50.45 kcal Wairakite - CaAl2Si4O12:2H2O + 8H+ + 2H2O = Ca+2 + 2Al+3 + 4H4SiO4 - log_k 18.87 - delta_h -63.15 kcal + CaAl2Si4O12:2H2O + 8 H+ + 2 H2O = Ca+2 + 2 Al+3 + 4 H4SiO4 + log_k 18.87 + delta_h -63.15 kcal Malachite - Cu2(OH)2CO3 + 2H+ = 2Cu+2 + 2H2O + CO3-2 - log_k -5.18 - delta_h -15.61 kcal + Cu2(OH)2CO3 + 2 H+ = 2 Cu+2 + 2 H2O + CO3-2 + log_k -5.18 + delta_h -15.61 kcal Azurite - Cu3(OH)2(CO3)2 + 2H+ = 3Cu+2 + 2H2O + 2CO3-2 - log_k -16.92 - delta_h -23.77 kcal + Cu3(OH)2(CO3)2 + 2 H+ = 3 Cu+2 + 2 H2O + 2 CO3-2 + log_k -16.92 + delta_h -23.77 kcal Arsenolite - As4O6 + 6H2O = 4H3AsO3 - log_k -2.801 - delta_h 14.33 kcal + As4O6 + 6 H2O = 4 H3AsO3 + log_k -2.801 + delta_h 14.33 kcal Claudetite - As4O6 + 6H2O = 4H3AsO3 - log_k -3.065 - delta_h 13.29 kcal + As4O6 + 6 H2O = 4 H3AsO3 + log_k -3.065 + delta_h 13.29 kcal AsI3 - AsI3 + 3H2O = H3AsO3 + 3I- + 3H+ - log_k 4.155 - delta_h 1.875 kcal + AsI3 + 3 H2O = H3AsO3 + 3 I- + 3 H+ + log_k 4.155 + delta_h 1.875 kcal Oripment - As2S3 + 6H2O = 2H3AsO3 + 3HS- + 3H+ - log_k -60.971 - delta_h 82.89 kcal + As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+ + log_k -60.971 + delta_h 82.89 kcal Realgar - AsS + 3H2O = H3AsO3 + HS- + 2H+ + e- - log_k -19.747 - delta_h 30.545 kcal + AsS + 3 H2O = H3AsO3 + HS- + 2 H+ + e- + log_k -19.747 + delta_h 30.545 kcal As2O5 - As2O5 + 3H2O = 2H3AsO4 - log_k 6.699 - delta_h -5.405 kcal + As2O5 + 3 H2O = 2 H3AsO4 + log_k 6.699 + delta_h -5.405 kcal Sb - Sb + 3H2O = Sb(OH)3 + 3H+ + 3e- - log_k -11.7058 - delta_h 20.045 kcal + Sb + 3 H2O = Sb(OH)3 + 3 H+ + 3 e- + log_k -11.7058 + delta_h 20.045 kcal Stibnite - Sb2S3 + 6H2O = 2Sb(OH)3 + 3HS- + 3H+ - log_k -60.156 - delta_h 69.29 kcal + Sb2S3 + 6 H2O = 2 Sb(OH)3 + 3 HS- + 3 H+ + log_k -60.156 + delta_h 69.29 kcal Sb2Se3 - Sb2Se3 + 6H2O = 2Sb(OH)3 + 3HSe- + 3H+ - log_k -67.7571 - delta_h 81.99 kcal + Sb2Se3 + 6 H2O = 2 Sb(OH)3 + 3 HSe- + 3 H+ + log_k -67.7571 + delta_h 81.99 kcal NiSb - NiSb + 3H2O = Sb(OH)3 + 5e- + 3H+ + Ni+2 - log_k -18.5225 - delta_h 22.945 kcal + NiSb + 3 H2O = Sb(OH)3 + 5 e- + 3 H+ + Ni+2 + log_k -18.5225 + delta_h 22.945 kcal ZnSb - ZnSb + 3H2O = Sb(OH)3 + 5e- + Zn+2 + 3H+ - log_k 11.0138 + ZnSb + 3 H2O = Sb(OH)3 + 5 e- + Zn+2 + 3 H+ + log_k 11.0138 delta_h -13.116 kcal AlSb - AlSb + 3H2O = Sb(OH)3 + 6e- + Al+3 + 3H+ - log_k 65.6241 - delta_h -0 kcal + AlSb + 3 H2O = Sb(OH)3 + 6 e- + Al+3 + 3 H+ + log_k 65.6241 + delta_h -0 kcal CdSb - CdSb + 3H2O = Sb(OH)3 + 5e- + 3H+ + Cd+2 - log_k -0.3943 - delta_h 5.345 kcal + CdSb + 3 H2O = Sb(OH)3 + 5 e- + 3 H+ + Cd+2 + log_k -0.3943 + delta_h 5.345 kcal Mg2Sb3 - Mg2Sb3 + 9H2O = 2Mg+2 + 3Sb(OH)3 + 9H+ + 13e- - log_k 74.6838 - delta_h -0 kcal + Mg2Sb3 + 9 H2O = 2 Mg+2 + 3 Sb(OH)3 + 9 H+ + 13 e- + log_k 74.6838 + delta_h -0 kcal Ag3Sb - Ag3Sb + 3H2O = Sb(OH)3 + 6e- + 3Ag+ + 3H+ - log_k -56.1818 - delta_h -0 kcal + Ag3Sb + 3 H2O = Sb(OH)3 + 6 e- + 3 Ag+ + 3 H+ + log_k -56.1818 + delta_h -0 kcal Na3Sb - Na3Sb + 3H2O = 3Na+ + Sb(OH)3 + 3H+ + 6e- - log_k 94.4084 - delta_h -103.245 kcal + Na3Sb + 3 H2O = 3 Na+ + Sb(OH)3 + 3 H+ + 6 e- + log_k 94.4084 + delta_h -103.245 kcal NaSb - NaSb + 3H2O = Na+ + Sb(OH)3 + 3H+ + 4e- - log_k 23.177 + NaSb + 3 H2O = Na+ + Sb(OH)3 + 3 H+ + 4 e- + log_k 23.177 delta_h -22.385 kcal Mn2Sb - Mn2Sb + 3H2O = 2Mn+2 + Sb(OH)3 + 7e- + 3H+ - log_k 61.0796 - delta_h -0 kcal + Mn2Sb + 3 H2O = 2 Mn+2 + Sb(OH)3 + 7 e- + 3 H+ + log_k 61.0796 + delta_h -0 kcal Ca3Sb2 - Ca3Sb2 + 6H2O = 3Ca+2 + 2Sb(OH)3 + 6H+ + 12e- - log_k 142.974 + Ca3Sb2 + 6 H2O = 3 Ca+2 + 2 Sb(OH)3 + 6 H+ + 12 e- + log_k 142.974 delta_h -175.13 kcal USb2 - USb2 + 8H2O = UO2+2 + 2Sb(OH)3 + 12e- + 10H+ - log_k 29.5246 - delta_h -24.68 kcal + USb2 + 8 H2O = UO2+2 + 2 Sb(OH)3 + 12 e- + 10 H+ + log_k 29.5246 + delta_h -24.68 kcal Cu2Sb - Cu2Sb + 3H2O = Sb(OH)3 + 6e- + 3H+ + Cu+ + Cu+2 - log_k -34.8827 - delta_h 55.745 kcal + Cu2Sb + 3 H2O = Sb(OH)3 + 6 e- + 3 H+ + Cu+ + Cu+2 + log_k -34.8827 + delta_h 55.745 kcal MnSb - MnSb + 3H2O = Mn+3 + Sb(OH)3 + 6e- + 3H+ - log_k -2.9099 - delta_h 5.045 kcal + MnSb + 3 H2O = Mn+3 + Sb(OH)3 + 6 e- + 3 H+ + log_k -2.9099 + delta_h 5.045 kcal Cu3Sb - Cu3Sb + 3H2O = Sb(OH)3 + 6e- + 3H+ + 3Cu+ - log_k -42.5937 - delta_h 73.645 kcal + Cu3Sb + 3 H2O = Sb(OH)3 + 6 e- + 3 H+ + 3 Cu+ + log_k -42.5937 + delta_h 73.645 kcal U3Sb4 - U3Sb4 + 12H2O = 3U+4 + 4Sb(OH)3 + 24e- + 12H+ - log_k 152.329 + U3Sb4 + 12 H2O = 3 U+4 + 4 Sb(OH)3 + 24 e- + 12 H+ + log_k 152.329 delta_h -235.72 kcal Sb2O4 - Sb2O4 + 2H2O + 2H+ + 2e- = 2Sb(OH)3 - log_k 3.4597 - delta_h -16.27 kcal + Sb2O4 + 2 H2O + 2 H+ + 2 e- = 2 Sb(OH)3 + log_k 3.4597 + delta_h -16.27 kcal Sb4O6II - Sb4O6 + 6H2O = 4Sb(OH)3 - log_k -19.6586 - delta_h 14.6 kcal + Sb4O6 + 6 H2O = 4 Sb(OH)3 + log_k -19.6586 + delta_h 14.6 kcal Sb4O6I - Sb4O6 + 6H2O = 4Sb(OH)3 - log_k -17.0346 - delta_h 8.99 kcal + Sb4O6 + 6 H2O = 4 Sb(OH)3 + log_k -17.0346 + delta_h 8.99 kcal Sb(OH)3(s) Sb(OH)3 = Sb(OH)3 - log_k -7.1099 - delta_h 7.2 kcal + log_k -7.1099 + delta_h 7.2 kcal Cu(SbO3)2 - Cu(SbO3)2 + 6H+ + 4e- = 2Sb(OH)3 + Cu+2 - log_k 45.2105 - delta_h -0 kcal + Cu(SbO3)2 + 6 H+ + 4 e- = 2 Sb(OH)3 + Cu+2 + log_k 45.2105 + delta_h -0 kcal Sb2O3 - Sb2O3 + 3H2O = 2Sb(OH)3 - log_k -12.3654 - delta_h 7.325 kcal + Sb2O3 + 3 H2O = 2 Sb(OH)3 + log_k -12.3654 + delta_h 7.325 kcal Sb2O3 - Sb2O3 + 3H2O = 2Sb(OH)3 - log_k -8.4806 - delta_h 4.545 kcal + Sb2O3 + 3 H2O = 2 Sb(OH)3 + log_k -8.4806 + delta_h 4.545 kcal Sb2O5 - Sb2O5 + 7H2O = 2Sb(OH)6- + 2H+ - log_k -12.4827 - delta_h -0 kcal + Sb2O5 + 7 H2O = 2 Sb(OH)6- + 2 H+ + log_k -12.4827 + delta_h -0 kcal SbO2 - SbO2 + 4H2O = Sb(OH)6- + e- + 2H+ - log_k -27.8241 - delta_h -0 kcal + SbO2 + 4 H2O = Sb(OH)6- + e- + 2 H+ + log_k -27.8241 + delta_h -0 kcal SbBr3 - SbBr3 + 3H2O = Sb(OH)3 + 3Br- + 3H+ - log_k 1.0562 - delta_h -5.072 kcal + SbBr3 + 3 H2O = Sb(OH)3 + 3 Br- + 3 H+ + log_k 1.0562 + delta_h -5.072 kcal SbCl3 - SbCl3 + 3H2O = Sb(OH)3 + 3Cl- + 3H+ - log_k 0.5915 - delta_h -8.414 kcal + SbCl3 + 3 H2O = Sb(OH)3 + 3 Cl- + 3 H+ + log_k 0.5915 + delta_h -8.414 kcal SbF3 - SbF3 + 3H2O = Sb(OH)3 + 3H+ + 3F- - log_k -10.2251 - delta_h -1.608 kcal + SbF3 + 3 H2O = Sb(OH)3 + 3 H+ + 3 F- + log_k -10.2251 + delta_h -1.608 kcal SbI3 - SbI3 + 3H2O = Sb(OH)3 + 3H+ + 3I- - log_k -0.538 - delta_h 3.248 kcal + SbI3 + 3 H2O = Sb(OH)3 + 3 H+ + 3 I- + log_k -0.538 + delta_h 3.248 kcal Zn(BO2)2 - Zn(BO2)2 + 2H2O + 2H+ = Zn+2 + 2H3BO3 - log_k 8.29 - delta_h -0 kcal + Zn(BO2)2 + 2 H2O + 2 H+ = Zn+2 + 2 H3BO3 + log_k 8.29 + delta_h -0 kcal Cd(BO2)2 - Cd(BO2)2 + 2H2O + 2H+ = Cd+2 + 2H3BO3 - log_k 9.84 - delta_h -0 kcal + Cd(BO2)2 + 2 H2O + 2 H+ = Cd+2 + 2 H3BO3 + log_k 9.84 + delta_h -0 kcal Pb(BO2)2 - Pb(BO2)2 + 2H2O + 2H+ = Pb+2 + 2H3BO3 - log_k 7.61 - delta_h -5.8 kcal + Pb(BO2)2 + 2 H2O + 2 H+ = Pb+2 + 2 H3BO3 + log_k 7.61 + delta_h -5.8 kcal MnHPO4(C) MnHPO4 = Mn+2 + PO4-3 + H+ - log_k -25.4 - delta_h -0 kcal + log_k -25.4 + delta_h -0 kcal PbHPO4 PbHPO4 = Pb+2 + PO4-3 + H+ - log_k -23.9 - delta_h -0 kcal + log_k -23.9 + delta_h -0 kcal Pb3(PO4)2 - Pb3(PO4)2 = 3Pb+2 + 2PO4-3 - log_k -44.5 - delta_h -0 kcal + Pb3(PO4)2 = 3 Pb+2 + 2 PO4-3 + log_k -44.5 + delta_h -0 kcal Sulfur - S + H+ + 2e- = HS- - log_k -2.11 - delta_h -4.2 kcal + S + H+ + 2 e- = HS- + log_k -2.11 + delta_h -4.2 kcal AlAsO4:2H2O - AlAsO4:2H2O + 3H+ = Al+3 + H3AsO4 + 2H2O - log_k 4.8 - delta_h -0 kcal + AlAsO4:2H2O + 3 H+ = Al+3 + H3AsO4 + 2 H2O + log_k 4.8 + delta_h -0 kcal Ca3(AsO4)2:6H2O - Ca3(AsO4)2:6H2O + 6H+ = 3Ca+2 + 2H3AsO4 + 6H2O - log_k 22.3 - delta_h -0 kcal + Ca3(AsO4)2:6H2O + 6 H+ = 3 Ca+2 + 2 H3AsO4 + 6 H2O + log_k 22.3 + delta_h -0 kcal Cu3(AsO4)2:6H2O - Cu3(AsO4)2:6H2O + 6H+ = 3Cu+2 + 2H3AsO4 + 6H2O - log_k 6.1 - delta_h -0 kcal + Cu3(AsO4)2:6H2O + 6 H+ = 3 Cu+2 + 2 H3AsO4 + 6 H2O + log_k 6.1 + delta_h -0 kcal FeAsO4:2H2O - FeAsO4:2H2O + 3H+ = Fe+3 + H3AsO4 + 2H2O - log_k 0.4 - delta_h -0 kcal + FeAsO4:2H2O + 3 H+ = Fe+3 + H3AsO4 + 2 H2O + log_k 0.4 + delta_h -0 kcal Mn3(AsO4)2:8H2O - Mn3(AsO4)2:8H2O + 6H+ = 3Mn+2 + 2H3AsO4 + 8H2O - log_k 12.5 - delta_h -0 kcal + Mn3(AsO4)2:8H2O + 6 H+ = 3 Mn+2 + 2 H3AsO4 + 8 H2O + log_k 12.5 + delta_h -0 kcal Ni3(AsO4)2:8H2O - Ni3(AsO4)2:8H2O + 6H+ = 3Ni+2 + 2H3AsO4 + 8H2O - log_k 15.7 - delta_h -0 kcal + Ni3(AsO4)2:8H2O + 6 H+ = 3 Ni+2 + 2 H3AsO4 + 8 H2O + log_k 15.7 + delta_h -0 kcal Pb3(AsO4)2 - Pb3(AsO4)2 + 6H+ = 3Pb+2 + 2H3AsO4 - log_k 5.8 - delta_h -0 kcal + Pb3(AsO4)2 + 6 H+ = 3 Pb+2 + 2 H3AsO4 + log_k 5.8 + delta_h -0 kcal Zn3(AsO4)2:2.5H2O - Zn3(AsO4)2:2.5H2O + 6H+ = 3Zn+2 + 2H3AsO4 + 2.5H2O - log_k 13.65 - delta_h -0 kcal + Zn3(AsO4)2:2.5H2O + 6 H+ = 3 Zn+2 + 2 H3AsO4 + 2.5 H2O + log_k 13.65 + delta_h -0 kcal Ba3(AsO4)2 - Ba3(AsO4)2 + 6H+ = 3Ba+2 + 2H3AsO4 - log_k -8.91 - delta_h 2.64 kcal + Ba3(AsO4)2 + 6 H+ = 3 Ba+2 + 2 H3AsO4 + log_k -8.91 + delta_h 2.64 kcal VMetal - V = V+3 + 3e- - log_k 42.35 - delta_h -62.9 kcal + V = V+3 + 3 e- + log_k 42.35 + delta_h -62.9 kcal VO - VO + 2H+ = V+3 + H2O + e- - log_k 13.08 - delta_h -28.02 kcal + VO + 2 H+ = V+3 + H2O + e- + log_k 13.08 + delta_h -28.02 kcal VCl2 - VCl2 = V+3 + 2Cl- + e- - log_k 17.97 - delta_h -35.8 kcal + VCl2 = V+3 + 2 Cl- + e- + log_k 17.97 + delta_h -35.8 kcal V2O3 - VO1.5 + 3H+ = V+3 + 1.5H2O - log_k 4.9 - delta_h -19.72 kcal + VO1.5 + 3 H+ = V+3 + 1.5 H2O + log_k 4.9 + delta_h -19.72 kcal V(OH)3 - V(OH)3 + 3H+ = V+3 + 3H2O - log_k 7.65 - delta_h -0 kcal + V(OH)3 + 3 H+ = V+3 + 3 H2O + log_k 7.65 + delta_h -0 kcal VCl3 - VCl3 = V+3 + 3Cl- - log_k 21.73 - delta_h -43.96 kcal + VCl3 = V+3 + 3 Cl- + log_k 21.73 + delta_h -43.96 kcal VOCl - VOCl + 2H+ = V+3 + Cl- + H2O - log_k 9.41 - delta_h -26.17 kcal + VOCl + 2 H+ = V+3 + Cl- + H2O + log_k 9.41 + delta_h -26.17 kcal V2O4 - VO2 + 2H+ = VO+2 + H2O - log_k 4.27 - delta_h -14.07 kcal + VO2 + 2 H+ = VO+2 + H2O + log_k 4.27 + delta_h -14.07 kcal VO(OH)2 - VO(OH)2 + 2H+ = VO+2 + 2H2O - log_k 5.85 - delta_h -0 kcal + VO(OH)2 + 2 H+ = VO+2 + 2 H2O + log_k 5.85 + delta_h -0 kcal VF4 - VF4 + H2O = VO+2 + 4F- + 2H+ - log_k 14.93 - delta_h -47.59 kcal + VF4 + H2O = VO+2 + 4 F- + 2 H+ + log_k 14.93 + delta_h -47.59 kcal VOSO4(C) VOSO4 = VO+2 + SO4-2 - log_k 3.57 - delta_h -20.72 kcal + log_k 3.57 + delta_h -20.72 kcal # equation does not balance #(VO)3(PO4)2 # (VO)3(PO4)2 = VO+2 + 0.667PO4-3 # log_k -8.37 # delta_h -0 kcal VOCl2 - VOCl2 = VO+2 + 2Cl- - log_k 12.79 - delta_h -28.2 kcal + VOCl2 = VO+2 + 2 Cl- + log_k 12.79 + delta_h -28.2 kcal V2O5 - VO2.5 + H+ = VO2+ + 0.5H2O - log_k -0.72 - delta_h -4.16 kcal + VO2.5 + H+ = VO2+ + 0.5 H2O + log_k -0.72 + delta_h -4.16 kcal Tyuyamunite - Ca0.5UO2VO4 + 4H+ = 0.5Ca+2 + UO2+2 + VO2+ + 2H2O - log_k 2.04 - delta_h -18.3 kcal + Ca0.5UO2VO4 + 4 H+ = 0.5 Ca+2 + UO2+2 + VO2+ + 2 H2O + log_k 2.04 + delta_h -18.3 kcal Ca_Vanadate - Ca0.5VO3 + 2H+ = 0.5Ca+2 + VO2+ + H2O - log_k 2.83 - delta_h -10.13 kcal + Ca0.5VO3 + 2 H+ = 0.5 Ca+2 + VO2+ + H2O + log_k 2.83 + delta_h -10.13 kcal Ca3(VO4)2 - Ca1.5VO4 + 4H+ = 1.5Ca+2 + VO2+ + 2H2O - log_k 19.48 - delta_h -35.07 kcal + Ca1.5VO4 + 4 H+ = 1.5 Ca+2 + VO2+ + 2 H2O + log_k 19.48 + delta_h -35.07 kcal Ca2V2O7 - CaVO3.5 + 3H+ = Ca+2 + VO2+ + 1.5H2O - log_k 8.75 - delta_h -19.06 kcal + CaVO3.5 + 3 H+ = Ca+2 + VO2+ + 1.5 H2O + log_k 8.75 + delta_h -19.06 kcal Fe_Vanadate - Fe0.5VO3 + 2H+ = 0.5Fe+2 + VO2+ + H2O - log_k -1.86 - delta_h -7.37 kcal + Fe0.5VO3 + 2 H+ = 0.5 Fe+2 + VO2+ + H2O + log_k -1.86 + delta_h -7.37 kcal Mg_Vanadate - Mg0.5VO3 + 2H+ = 0.5Mg+2 + VO2+ + H2O - log_k 5.64 - delta_h -16.33 kcal + Mg0.5VO3 + 2 H+ = 0.5 Mg+2 + VO2+ + H2O + log_k 5.64 + delta_h -16.33 kcal Mg2V2O7 - MgVO3.5 + 3H+ = Mg+2 + VO2+ + 1.5H2O - log_k 13.18 - delta_h -30.5 kcal + MgVO3.5 + 3 H+ = Mg+2 + VO2+ + 1.5 H2O + log_k 13.18 + delta_h -30.5 kcal Mn_Vanadate - Mn0.5VO3 + 2H+ = 0.5Mn+2 + VO2+ + H2O - log_k 2.45 - delta_h -11.05 kcal + Mn0.5VO3 + 2 H+ = 0.5 Mn+2 + VO2+ + H2O + log_k 2.45 + delta_h -11.05 kcal NH4VO3 - NH4VO3 + 2H+ = NH4+ + VO2+ + H2O - log_k 2.69 - delta_h -3.77 kcal + NH4VO3 + 2 H+ = NH4+ + VO2+ + H2O + log_k 2.69 + delta_h -3.77 kcal Na_Vanadate - NaVO3 + 2H+ = Na+ + VO2+ + H2O - log_k 3.71 - delta_h -7.01 kcal + NaVO3 + 2 H+ = Na+ + VO2+ + H2O + log_k 3.71 + delta_h -7.01 kcal Na3VO4 - Na3VO4 + 4H+ = 3Na+ + VO2+ + 2H2O - log_k 36.94 - delta_h -44.42 kcal + Na3VO4 + 4 H+ = 3 Na+ + VO2+ + 2 H2O + log_k 36.94 + delta_h -44.42 kcal Na4V2O7 - Na2VO3.5 + 3H+ = 2Na+ + VO2+ + 1.5H2O - log_k 18.7 - delta_h -24.03 kcal + Na2VO3.5 + 3 H+ = 2 Na+ + VO2+ + 1.5 H2O + log_k 18.7 + delta_h -24.03 kcal Pb3(VO4)2 - Pb1.5VO4 + 4H+ = 1.5Pb+2 + VO2+ + 2H2O - log_k 3.07 - delta_h -8.68 kcal + Pb1.5VO4 + 4 H+ = 1.5 Pb+2 + VO2+ + 2 H2O + log_k 3.07 + delta_h -8.68 kcal Pb2V2O7 - PbVO3.5 + 3H+ = Pb+2 + VO2+ + 1.5H2O - log_k -0.95 - delta_h -3.22 kcal + PbVO3.5 + 3 H+ = Pb+2 + VO2+ + 1.5 H2O + log_k -0.95 + delta_h -3.22 kcal Carnotite - KUO2VO4 + 4H+ = K+ + UO2+2 + VO2+ + 2H2O - log_k 0.23 - delta_h -8.7 kcal + KUO2VO4 + 4 H+ = K+ + UO2+2 + VO2+ + 2 H2O + log_k 0.23 + delta_h -8.7 kcal Ag_Vanadate - AgVO3 + 2H+ = Ag+ + VO2+ + H2O - log_k 0.77 - delta_h -0 kcal + AgVO3 + 2 H+ = Ag+ + VO2+ + H2O + log_k 0.77 + delta_h -0 kcal Ag2HVO4 - Ag2HVO4 + 3H+ = 2Ag+ + VO2+ + 2H2O - log_k 1.48 - delta_h -0 kcal + Ag2HVO4 + 3 H+ = 2 Ag+ + VO2+ + 2 H2O + log_k 1.48 + delta_h -0 kcal Ag3H2VO5 - Ag3H2VO5 + 4H+ = 3Ag+ + VO2+ + 3H2O - log_k 5.18 - delta_h -0 kcal + Ag3H2VO5 + 4 H+ = 3 Ag+ + VO2+ + 3 H2O + log_k 5.18 + delta_h -0 kcal VO2Cl VO2Cl = VO2+ + Cl- - log_k 2.81 - delta_h -9.65 kcal + log_k 2.81 + delta_h -9.65 kcal V3O5 - V3O5 + 4H+ = 3VO+2 + 2H2O + 2e- - log_k 1.87 - delta_h -23.53 kcal + V3O5 + 4 H+ = 3 VO+2 + 2 H2O + 2 e- + log_k 1.87 + delta_h -23.53 kcal V4O7 - V4O7 + 6H+ = 4VO+2 + 3H2O + 2e- - log_k 7.14 - delta_h -39.15 kcal + V4O7 + 6 H+ = 4 VO+2 + 3 H2O + 2 e- + log_k 7.14 + delta_h -39.15 kcal V6O13 - V6O13 + 2H+ = 6VO2+ + H2O + 4e- - log_k -60.86 - delta_h 64.89 kcal + V6O13 + 2 H+ = 6 VO2+ + H2O + 4 e- + log_k -60.86 + delta_h 64.89 kcal Lime - CaO + 2H+ = Ca+2 + H2O - log_k 32.797 + CaO + 2 H+ = Ca+2 + H2O + log_k 32.797 delta_h -46.265 kcal Portlandite - Ca(OH)2 + 2H+ = Ca+2 + 2H2O - log_k 22.675 - delta_h -30.69 kcal + Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O + log_k 22.675 + delta_h -30.69 kcal # not balanced #Wustite @@ -4859,213 +4863,213 @@ Portlandite # log_k 11.687 # delta_h -24.846 kcal Periclase - MgO + 2H+ = Mg+2 + H2O - log_k 21.51 + MgO + 2 H+ = Mg+2 + H2O + log_k 21.51 delta_h -36.135 kcal Hercynite - FeAl2O4 + 8H+ = Fe+2 + 2Al+3 + 4H2O - log_k 27.162 - delta_h -78.36 kcal + FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O + log_k 27.162 + delta_h -78.36 kcal Spinel - MgAl2O4 + 8H+ = Mg+2 + 2Al+3 + 4H2O - log_k 36.333 + MgAl2O4 + 8 H+ = Mg+2 + 2 Al+3 + 4 H2O + log_k 36.333 delta_h -89.089 kcal Mg-Ferrite - MgFe2O4 + 8H+ = Mg+2 + 2Fe+3 + 4H2O - log_k 16.765 + MgFe2O4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O + log_k 16.765 delta_h -66.639 kcal Cryolite - Na3AlF6 = Al+3 + 3Na+ + 6F- - log_k -31.49 - delta_h 10.904 kcal + Na3AlF6 = Al+3 + 3 Na+ + 6 F- + log_k -31.49 + delta_h 10.904 kcal Wollastonite - CaSiO3 + H2O + 2H+ = H4SiO4 + Ca+2 - log_k 12.996 + CaSiO3 + H2O + 2 H+ = H4SiO4 + Ca+2 + log_k 12.996 delta_h -19.498 kcal P-Wollstanite - CaSiO3 + H2O + 2H+ = H4SiO4 + Ca+2 - log_k 13.846 + CaSiO3 + H2O + 2 H+ = H4SiO4 + Ca+2 + log_k 13.846 delta_h -21.068 kcal Ca-Olivine - Ca2SiO4 + 4H+ = H4SiO4 + 2Ca+2 - log_k 37.649 + Ca2SiO4 + 4 H+ = H4SiO4 + 2 Ca+2 + log_k 37.649 delta_h -54.695 kcal Larnite - Ca2SiO4 + 4H+ = H4SiO4 + 2Ca+2 - log_k 39.141 + Ca2SiO4 + 4 H+ = H4SiO4 + 2 Ca+2 + log_k 39.141 delta_h -57.238 kcal Ca3SiO5 - Ca3SiO5 + 6H+ = H4SiO4 + 3Ca+2 + H2O - log_k 73.867 - delta_h -106.335 kcal + Ca3SiO5 + 6 H+ = H4SiO4 + 3 Ca+2 + H2O + log_k 73.867 + delta_h -106.335 kcal Monticellite - CaMgSiO4 + 4H+ = H4SiO4 + Ca+2 + Mg+2 - log_k 30.272 + CaMgSiO4 + 4 H+ = H4SiO4 + Ca+2 + Mg+2 + log_k 30.272 delta_h -49.421 kcal Akerminite - Ca2MgSi2O7 + H2O + 6H+ = 2H4SiO4 + 2Ca+2 + Mg+2 - log_k 47.472 + Ca2MgSi2O7 + H2O + 6 H+ = 2 H4SiO4 + 2 Ca+2 + Mg+2 + log_k 47.472 delta_h -76.445 kcal Merwinite - Ca3MgSi2O8 + 8H+ = 2H4SiO4 + Mg+2 + 3Ca+2 - log_k 68.543 - delta_h -107.111 kcal + Ca3MgSi2O8 + 8 H+ = 2 H4SiO4 + Mg+2 + 3 Ca+2 + log_k 68.543 + delta_h -107.111 kcal Kalsilite - KAlSiO4 + 4H+ = H4SiO4 + Al+3 + K+ - log_k 12.838 + KAlSiO4 + 4 H+ = H4SiO4 + Al+3 + K+ + log_k 12.838 delta_h -28.919 kcal Leucite - KAlSi2O6 + 2H2O + 4H+ = 2H4SiO4 + Al+3 + K+ - log_k 6.423 + KAlSi2O6 + 2 H2O + 4 H+ = 2 H4SiO4 + Al+3 + K+ + log_k 6.423 delta_h -22.085 kcal Microcline - KAlSi3O8 + 4H2O + 4H+ = 3H4SiO4 + Al+3 + K+ - log_k 0.616 + KAlSi3O8 + 4 H2O + 4 H+ = 3 H4SiO4 + Al+3 + K+ + log_k 0.616 delta_h -12.309 kcal Sanidine(H) - KAlSi3O8 + 4H2O + 4H+ = 3H4SiO4 + Al+3 + K+ - log_k 1.062 + KAlSi3O8 + 4 H2O + 4 H+ = 3 H4SiO4 + Al+3 + K+ + log_k 1.062 delta_h -14.252 kcal Nepheline - NaAlSiO4 + 4H+ = H4SiO4 + Al+3 + Na+ - log_k 14.218 + NaAlSiO4 + 4 H+ = H4SiO4 + Al+3 + Na+ + log_k 14.218 delta_h -33.204 kcal Gehlenite - Ca2Al2SiO7 + 10H+ = 2Al+3 + H4SiO4 + 2Ca+2 + 3H2O - log_k 56.822 - delta_h -116.125 kcal + Ca2Al2SiO7 + 10 H+ = 2 Al+3 + H4SiO4 + 2 Ca+2 + 3 H2O + log_k 56.822 + delta_h -116.125 kcal Lepidocrocite - FeOOH + 3H+ = Fe+3 + 2H2O - log_k 1.371 - delta_h -0 kcal + FeOOH + 3 H+ = Fe+3 + 2 H2O + log_k 1.371 + delta_h -0 kcal Na-Nontronite - Fe2Al.33Si3.67O10(OH)2Na0.33 + 7.32H+ + 2.68H2O = 0.33Al+3 + 2Fe+3 + 0.33Na+ + 3.67H4SiO4 - log_k -14.504 - delta_h -0 kcal + Fe2Al.33Si3.67O10(OH)2Na0.33 + 7.32 H+ + 2.68 H2O = 0.33 Al+3 + 2 Fe+3 + 0.33 Na+ + 3.67 H4SiO4 + log_k -14.504 + delta_h -0 kcal K-Nontronite - Fe2Al.33Si3.67O10(OH)2K0.33 + 7.32H+ + 2.68H2O = 0.33Al+3 + 2Fe+3 + 0.33K+ + 3.67H4SiO4 - log_k -15.549 - delta_h -0 kcal + Fe2Al.33Si3.67O10(OH)2K0.33 + 7.32 H+ + 2.68 H2O = 0.33 Al+3 + 2 Fe+3 + 0.33 K+ + 3.67 H4SiO4 + log_k -15.549 + delta_h -0 kcal Ca-Nontronite - Fe2Al.33Si3.67O10(OH)2Ca0.165 + 7.32H+ + 2.68H2O = 0.33Al+3 + 2Fe+3 + 0.165Ca+2 + 3.67H4SiO4 - log_k -20.889 - delta_h -0 kcal + Fe2Al.33Si3.67O10(OH)2Ca0.165 + 7.32 H+ + 2.68 H2O = 0.33 Al+3 + 2 Fe+3 + 0.165 Ca+2 + 3.67 H4SiO4 + log_k -20.889 + delta_h -0 kcal Mg-Nontronite - Fe2Al.33Si3.67O10(OH)2Mg0.165 + 7.32H+ + 2.68H2O = 0.33Al+3 + 2Fe+3 + 0.165Mg+2 + 3.67H4SiO4 - log_k -20.589 - delta_h -0 kcal + Fe2Al.33Si3.67O10(OH)2Mg0.165 + 7.32 H+ + 2.68 H2O = 0.33 Al+3 + 2 Fe+3 + 0.165 Mg+2 + 3.67 H4SiO4 + log_k -20.589 + delta_h -0 kcal Montmorillonite - Mg0.485Fe.22Al1.71Si3.81O10(OH)2 + 6.76H+ + 3.24H2O = 3.81H4SiO4 + 0.485Mg+2 + 0.22Fe+3 + 1.71Al+3 - log_k 2.67 - delta_h -0 kcal + Mg0.485Fe.22Al1.71Si3.81O10(OH)2 + 6.76 H+ + 3.24 H2O = 3.81 H4SiO4 + 0.485 Mg+2 + 0.22 Fe+3 + 1.71 Al+3 + log_k 2.67 + delta_h -0 kcal TlMetal Tl = Tl+ + e- - log_k 5.6733 - delta_h 1.28 kcal + log_k 5.6733 + delta_h 1.28 kcal Tl2O - Tl2O + 2H+ = 2Tl+ + H2O - log_k 27.0984 + Tl2O + 2 H+ = 2 Tl+ + H2O + log_k 27.0984 delta_h -23.055 kcal TlOH TlOH + H+ = Tl+ + H2O - log_k 12.9225 - delta_h -9.935 kcal + log_k 12.9225 + delta_h -9.935 kcal TlCl TlCl = Tl+ + Cl- - log_k -3.7243 - delta_h 10.137 kcal + log_k -3.7243 + delta_h 10.137 kcal TlBr TlBr = Tl+ + Br- - log_k -5.419 - delta_h 13.641 kcal + log_k -5.419 + delta_h 13.641 kcal TlI TlI = Tl+ + I- - log_k -7.1964 - delta_h 17.281 kcal + log_k -7.1964 + delta_h 17.281 kcal Tl2S - Tl2S + H+ = 2Tl+ + HS- - log_k -7.1832 - delta_h 21.56 kcal + Tl2S + H+ = 2 Tl+ + HS- + log_k -7.1832 + delta_h 21.56 kcal Tl2SO4 - Tl2SO4 = 2Tl+ + SO4-2 - log_k -3.6942 - delta_h 7.94 kcal + Tl2SO4 = 2 Tl+ + SO4-2 + log_k -3.6942 + delta_h 7.94 kcal Tl2Se - Tl2Se + H+ = 2Tl+ + HSe- - log_k -6.6848 - delta_h 20.36 kcal + Tl2Se + H+ = 2 Tl+ + HSe- + log_k -6.6848 + delta_h 20.36 kcal Tl2SeO4 - Tl2SeO4 = 2Tl+ + SeO4-2 - log_k -4.0168 - delta_h 9.76 kcal + Tl2SeO4 = 2 Tl+ + SeO4-2 + log_k -4.0168 + delta_h 9.76 kcal TlNO3 TlNO3 = Tl+ + NO3- - log_k -1.5319 - delta_h 10.02 kcal + log_k -1.5319 + delta_h 10.02 kcal Tl2CO3 - Tl2CO3 = 2Tl+ + CO3-2 - log_k -3.8482 - delta_h 8.02 kcal + Tl2CO3 = 2 Tl+ + CO3-2 + log_k -3.8482 + delta_h 8.02 kcal Tl(OH)3 Tl(OH)3 = Tl(OH)3 - log_k -6.4503 - delta_h -0 kcal + log_k -6.4503 + delta_h -0 kcal Avicennite - Tl2O3 + 3H2O = 2Tl(OH)3 - log_k -16.3236 - delta_h -0 kcal + Tl2O3 + 3 H2O = 2 Tl(OH)3 + log_k -16.3236 + delta_h -0 kcal Se(hex) - Se + H+ + 2e- = HSe- - log_k -7.6963 - delta_h 3.8 kcal + Se + H+ + 2 e- = HSe- + log_k -7.6963 + delta_h 3.8 kcal Se(A) - Se + H+ + 2e- = HSe- - log_k -7.1099 - delta_h 2.6 kcal + Se + H+ + 2 e- = HSe- + log_k -7.1099 + delta_h 2.6 kcal Ferroselite - FeSe2 + 2H+ + 2e- = 2HSe- + Fe+2 - log_k -18.5959 - delta_h 11.3 kcal + FeSe2 + 2 H+ + 2 e- = 2 HSe- + Fe+2 + log_k -18.5959 + delta_h 11.3 kcal Clausthalite PbSe + H+ = HSe- + Pb+2 - log_k -21.2162 - delta_h 28 kcal + log_k -21.2162 + delta_h 28 kcal Ag2Se - Ag2Se + H+ = HSe- + 2Ag+ - log_k -43.6448 - delta_h 64.95 kcal + Ag2Se + H+ = HSe- + 2 Ag+ + log_k -43.6448 + delta_h 64.95 kcal CdSe CdSe + H+ = HSe- + Cd+2 - log_k -18.0739 - delta_h 18.16 kcal + log_k -18.0739 + delta_h 18.16 kcal CuSe CuSe + H+ = HSe- + Cu+2 - log_k -26.5121 - delta_h 28.95 kcal + log_k -26.5121 + delta_h 28.95 kcal Cu2Se(alpha) - Cu2Se + H+ = HSe- + 2Cu+ - log_k -36.0922 - delta_h 51.21 kcal + Cu2Se + H+ = HSe- + 2 Cu+ + log_k -36.0922 + delta_h 51.21 kcal CuSe2 - CuSe2 + 2H+ + 2e- = 2HSe- + Cu+2 - log_k -33.3655 - delta_h 33.6 kcal + CuSe2 + 2 H+ + 2 e- = 2 HSe- + Cu+2 + log_k -33.3655 + delta_h 33.6 kcal Cu3Se2 - Cu3Se2 + 2H+ = 2HSe- + 2Cu+ + Cu+2 - log_k -63.4911 - delta_h 81.34 kcal + Cu3Se2 + 2 H+ = 2 HSe- + 2 Cu+ + Cu+2 + log_k -63.4911 + delta_h 81.34 kcal FeSe FeSe + H+ = HSe- + Fe+2 - log_k -7.1466 - delta_h 0.5 kcal + log_k -7.1466 + delta_h 0.5 kcal MnSe MnSe + H+ = HSe- + Mn+2 - log_k 5.3508 - delta_h -13.46 kcal + log_k 5.3508 + delta_h -13.46 kcal ZnSe ZnSe + H+ = HSe- + Zn+2 - log_k -11.3642 - delta_h 6.439 kcal + log_k -11.3642 + delta_h 6.439 kcal # cobalt not defined #CoSe @@ -5075,52 +5079,52 @@ ZnSe NiSe NiSe + H+ = HSe- + Ni+2 - log_k -17.7382 - delta_h -0 kcal + log_k -17.7382 + delta_h -0 kcal SeO2 SeO2 + H2O = HSeO3- + H+ - log_k 0.1246 - delta_h 0.335 kcal + log_k 0.1246 + delta_h 0.335 kcal BaSeO3 BaSeO3 + H+ = HSeO3- + Ba+2 - log_k 4.1634 - delta_h -6.28 kcal + log_k 4.1634 + delta_h -6.28 kcal CaSeO3:2H2O - CaSeO3:2H2O + H+ = HSeO3- + Ca+2 + 2H2O - log_k 2.8139 - delta_h -4.65 kcal + CaSeO3:2H2O + H+ = HSeO3- + Ca+2 + 2 H2O + log_k 2.8139 + delta_h -4.65 kcal CuSeO3:2H2O - CuSeO3:2H2O + H+ = HSeO3- + Cu+2 + 2H2O - log_k 0.4838 - delta_h -8.81 kcal + CuSeO3:2H2O + H+ = HSeO3- + Cu+2 + 2 H2O + log_k 0.4838 + delta_h -8.81 kcal Fe2(SeO3)3:2H2O - Fe2(SeO3)3:2H2O + 3H+ = 3HSeO3- + 2Fe+3 + 2H2O - log_k -20.6262 - delta_h -0 kcal + Fe2(SeO3)3:2H2O + 3 H+ = 3 HSeO3- + 2 Fe+3 + 2 H2O + log_k -20.6262 + delta_h -0 kcal Fe2(OH)4SeO3 - Fe2(OH)4SeO3 + 5H+ = HSeO3- + 2Fe+3 + 4H2O - log_k 1.5539 - delta_h -0 kcal + Fe2(OH)4SeO3 + 5 H+ = HSeO3- + 2 Fe+3 + 4 H2O + log_k 1.5539 + delta_h -0 kcal MgSeO3:6H2O - MgSeO3:6H2O + H+ = HSeO3- + Mg+2 + 6H2O - log_k 4.0314 - delta_h 1.25 kcal + MgSeO3:6H2O + H+ = HSeO3- + Mg+2 + 6 H2O + log_k 4.0314 + delta_h 1.25 kcal MnSeO3:2H2O - MnSeO3:2H2O + H+ = HSeO3- + Mn+2 + 2H2O - log_k 0.9822 - delta_h 2.03 kcal + MnSeO3:2H2O + H+ = HSeO3- + Mn+2 + 2 H2O + log_k 0.9822 + delta_h 2.03 kcal NiSeO3:2H2O - NiSeO3:2H2O + H+ = HSeO3- + Ni+2 + 2H2O - log_k 2.8147 - delta_h -7.41 kcal + NiSeO3:2H2O + H+ = HSeO3- + Ni+2 + 2 H2O + log_k 2.8147 + delta_h -7.41 kcal SrSeO3 SrSeO3 + H+ = HSeO3- + Sr+2 - log_k 0.1034 - delta_h -0 kcal + log_k 0.1034 + delta_h -0 kcal MnSeO3 MnSeO3 + H+ = HSeO3- + Mn+2 - log_k 1.21 - delta_h -0 kcal + log_k 1.21 + delta_h -0 kcal # cobalt not defined #CoSeO3 @@ -5128,181 +5132,181 @@ MnSeO3 # log_k 0.1906 # delta_h -0 kcal Ag2SeO3 - Ag2SeO3 + H+ = HSeO3- + 2Ag+ - log_k -7.07 - delta_h 9.47 kcal + Ag2SeO3 + H+ = HSeO3- + 2 Ag+ + log_k -7.07 + delta_h 9.47 kcal SeO3 - SeO3 + H2O = SeO4-2 + 2H+ - log_k 21.044 + SeO3 + H2O = SeO4-2 + 2 H+ + log_k 21.044 delta_h -34.985 kcal Ag2SeO4 - Ag2SeO4 = SeO4-2 + 2Ag+ - log_k -8.9014 - delta_h 10.45 kcal + Ag2SeO4 = SeO4-2 + 2 Ag+ + log_k -8.9014 + delta_h 10.45 kcal BaSeO4 BaSeO4 = SeO4-2 + Ba+2 - log_k -5.1895 - delta_h 2 kcal + log_k -5.1895 + delta_h 2 kcal CaSeO4:2H2O - CaSeO4:2H2O = SeO4-2 + Ca+2 + 2H2O - log_k -2.9473 - delta_h 0.88 kcal + CaSeO4:2H2O = SeO4-2 + Ca+2 + 2 H2O + log_k -2.9473 + delta_h 0.88 kcal PbSeO4 PbSeO4 = SeO4-2 + Pb+2 - log_k -6.8387 - delta_h 3.8 kcal + log_k -6.8387 + delta_h 3.8 kcal SrSeO4 SrSeO4 = SeO4-2 + Sr+2 - log_k -6.8747 - delta_h 2.69 kcal + log_k -6.8747 + delta_h 2.69 kcal HgMetal - Hg = 0.5Hg2+2 + e- - log_k -13.4552 - delta_h 19.935 kcal + Hg = 0.5 Hg2+2 + e- + log_k -13.4552 + delta_h 19.935 kcal Hg2Br2 - Hg2Br2 = Hg2+2 + 2Br- - log_k -22.2091 - delta_h 31.252 kcal + Hg2Br2 = Hg2+2 + 2 Br- + log_k -22.2091 + delta_h 31.252 kcal Hg2CO3 Hg2CO3 = Hg2+2 + CO3-2 - log_k -13.9586 - delta_h -0 kcal + log_k -13.9586 + delta_h -0 kcal Calomel - Hg2Cl2 = Hg2+2 + 2Cl- - log_k -17.8427 - delta_h 23.444 kcal + Hg2Cl2 = Hg2+2 + 2 Cl- + log_k -17.8427 + delta_h 23.444 kcal Hg2F2 - Hg2F2 = Hg2+2 + 2F- - log_k -3.0811 - delta_h -4.432 kcal + Hg2F2 = Hg2+2 + 2 F- + log_k -3.0811 + delta_h -4.432 kcal Hg2I2 - Hg2I2 = Hg2+2 + 2I- - log_k -28.2782 - delta_h -0 kcal + Hg2I2 = Hg2+2 + 2 I- + log_k -28.2782 + delta_h -0 kcal Hg2(OH)2 - Hg2(OH)2 + 2H+ = Hg2+2 + 2H2O - log_k 5.2603 - delta_h -0 kcal + Hg2(OH)2 + 2 H+ = Hg2+2 + 2 H2O + log_k 5.2603 + delta_h -0 kcal Hg2HPO4 Hg2HPO4 = Hg2+2 + H+ + PO4-3 - log_k -25.9795 - delta_h -0 kcal + log_k -25.9795 + delta_h -0 kcal Hg2S Hg2S + H+ = Hg2+2 + HS- - log_k -11.6765 - delta_h 16.67 kcal + log_k -11.6765 + delta_h 16.67 kcal Hg2SO4 Hg2SO4 = Hg2+2 + SO4-2 - log_k -6.1593 - delta_h 0.23 kcal + log_k -6.1593 + delta_h 0.23 kcal Hg2SeO3 Hg2SeO3 + H+ = Hg2+2 + HSeO3- - log_k -4.657 - delta_h -0 kcal + log_k -4.657 + delta_h -0 kcal HgBr2 - HgBr2 + 2H2O = Hg(OH)2 + 2Br- + 2H+ - log_k -25.373 - delta_h 34.452 kcal + HgBr2 + 2 H2O = Hg(OH)2 + 2 Br- + 2 H+ + log_k -25.373 + delta_h 34.452 kcal HgCO3 - HgCO3 + 2H2O = Hg(OH)2 + CO3-2 + 2H+ - log_k -28.6817 - delta_h 22.13 kcal + HgCO3 + 2 H2O = Hg(OH)2 + CO3-2 + 2 H+ + log_k -28.6817 + delta_h 22.13 kcal HgCl2 - HgCl2 + 2H2O = Hg(OH)2 + 2Cl- + 2H+ - log_k -21.7858 - delta_h 27.264 kcal + HgCl2 + 2 H2O = Hg(OH)2 + 2 Cl- + 2 H+ + log_k -21.7858 + delta_h 27.264 kcal Coccinite - HgI2 + 2H2O = Hg(OH)2 + 2I- + 2H+ - log_k -34.6599 - delta_h 49.732 kcal + HgI2 + 2 H2O = Hg(OH)2 + 2 I- + 2 H+ + log_k -34.6599 + delta_h 49.732 kcal Montroydite HgO + H2O = Hg(OH)2 - log_k -3.6503 - delta_h 5.115 kcal + log_k -3.6503 + delta_h 5.115 kcal Hg(OH)2 Hg(OH)2 = Hg(OH)2 - log_k -3.4963 - delta_h -0 kcal + log_k -3.4963 + delta_h -0 kcal Cinnabar - HgS + 2H2O = Hg(OH)2 + HS- + H+ - log_k -45.1885 - delta_h 60.43 kcal + HgS + 2 H2O = Hg(OH)2 + HS- + H+ + log_k -45.1885 + delta_h 60.43 kcal Metacinnabar - HgS + 2H2O = Hg(OH)2 + HS- + H+ - log_k -44.822 - delta_h 59.53 kcal + HgS + 2 H2O = Hg(OH)2 + HS- + H+ + log_k -44.822 + delta_h 59.53 kcal HgSO4 - HgSO4 + 2H2O = Hg(OH)2 + SO4-2 + 2H+ - log_k -9.4189 - delta_h 3.51 kcal + HgSO4 + 2 H2O = Hg(OH)2 + SO4-2 + 2 H+ + log_k -9.4189 + delta_h 3.51 kcal HgSeO3 - HgSeO3 + 2H2O = Hg(OH)2 + HSeO3- + H+ - log_k -12.6953 - delta_h -0 kcal + HgSeO3 + 2 H2O = Hg(OH)2 + HSeO3- + H+ + log_k -12.6953 + delta_h -0 kcal HgI2:2NH3 - HgI2:2NH3 + 2H2O = Hg(OH)2 + 2I- + 2NH4+ - log_k -16.1066 - delta_h 32.632 kcal + HgI2:2NH3 + 2 H2O = Hg(OH)2 + 2 I- + 2 NH4+ + log_k -16.1066 + delta_h 32.632 kcal HgI2:6NH3 - HgI2:6NH3 + 2H2O + 4H+ = Hg(OH)2 + 2I- + 6NH4+ - log_k 33.8566 + HgI2:6NH3 + 2 H2O + 4 H+ = Hg(OH)2 + 2 I- + 6 NH4+ + log_k 33.8566 delta_h -20.568 kcal Cr(OH)2 - Cr(OH)2 + 2H+ = Cr+2 + 2H2O - log_k 10.8189 - delta_h -8.51 kcal + Cr(OH)2 + 2 H+ = Cr+2 + 2 H2O + log_k 10.8189 + delta_h -8.51 kcal CrBr3 - CrBr3 + 2H2O = Cr(OH)2+ + 3Br- + 2H+ - log_k 19.9086 + CrBr3 + 2 H2O = Cr(OH)2+ + 3 Br- + 2 H+ + log_k 19.9086 delta_h -33.777 kcal CrCl3 - CrCl3 + 2H2O = Cr(OH)2+ + 3Cl- + 2H+ - log_k 13.5067 + CrCl3 + 2 H2O = Cr(OH)2+ + 3 Cl- + 2 H+ + log_k 13.5067 delta_h -27.509 kcal CrF3 - CrF3 + 2H2O = Cr(OH)2+ + 3F- + 2H+ - log_k -13.2597 - delta_h -4.363 kcal + CrF3 + 2 H2O = Cr(OH)2+ + 3 F- + 2 H+ + log_k -13.2597 + delta_h -4.363 kcal CrI3 - CrI3 + 2H2O = Cr(OH)2+ + 3I- + 2H+ - log_k 20.4767 + CrI3 + 2 H2O = Cr(OH)2+ + 3 I- + 2 H+ + log_k 20.4767 delta_h -32.127 kcal FeCr2O4 - FeCr2O4 + 4H+ = 2Cr(OH)2+ + Fe+2 - log_k -0.9016 - delta_h -24.86 kcal + FeCr2O4 + 4 H+ = 2 Cr(OH)2+ + Fe+2 + log_k -0.9016 + delta_h -24.86 kcal MgCr2O4 - MgCr2O4 + 4H+ = 2Cr(OH)2+ + Mg+2 - log_k 12.0796 - delta_h -39.86 kcal + MgCr2O4 + 4 H+ = 2 Cr(OH)2+ + Mg+2 + log_k 12.0796 + delta_h -39.86 kcal CrMetal - Cr = Cr+2 + 2e- - log_k 32.244 - delta_h -34.3 kcal + Cr = Cr+2 + 2 e- + log_k 32.244 + delta_h -34.3 kcal Cr2O3 - Cr2O3 + 2H+ + H2O = 2Cr(OH)2+ - log_k -3.3937 + Cr2O3 + 2 H+ + H2O = 2 Cr(OH)2+ + log_k -3.3937 delta_h -12.125 kcal Cr(OH)3(A) Cr(OH)3 + H+ = Cr(OH)2+ + H2O - log_k -0.75 - delta_h -0 kcal + log_k -0.75 + delta_h -0 kcal Cr(OH)3(C) Cr(OH)3 + H+ = Cr(OH)2+ + H2O - log_k 1.7005 - delta_h -7.115 kcal + log_k 1.7005 + delta_h -7.115 kcal CrCl2 - CrCl2 = Cr+2 + 2Cl- - log_k 15.8676 + CrCl2 = Cr+2 + 2 Cl- + log_k 15.8676 delta_h -19.666 kcal Ag2CrO4 - Ag2CrO4 = CrO4-2 + 2Ag+ - log_k -11.5548 - delta_h 14.04 kcal + Ag2CrO4 = CrO4-2 + 2 Ag+ + log_k -11.5548 + delta_h 14.04 kcal BaCrO4 BaCrO4 = CrO4-2 + Ba+2 - log_k -9.6681 - delta_h 6.39 kcal + log_k -9.6681 + delta_h 6.39 kcal # Cesium not defined #Cs2CrO4 @@ -5316,335 +5320,335 @@ BaCrO4 CuCrO4 CuCrO4 = CrO4-2 + Cu+2 - log_k -5.4754 - delta_h -0 kcal + log_k -5.4754 + delta_h -0 kcal K2CrO4 - K2CrO4 = CrO4-2 + 2K+ - log_k 0.0073 - delta_h 4.25 kcal + K2CrO4 = CrO4-2 + 2 K+ + log_k 0.0073 + delta_h 4.25 kcal K2Cr2O7 - K2Cr2O7 + H2O = 2CrO4-2 + 2K+ + 2H+ - log_k -15.6712 - delta_h 18.125 kcal + K2Cr2O7 + H2O = 2 CrO4-2 + 2 K+ + 2 H+ + log_k -15.6712 + delta_h 18.125 kcal Li2CrO4 - Li2CrO4 = CrO4-2 + 2Li+ - log_k 4.8568 + Li2CrO4 = CrO4-2 + 2 Li+ + log_k 4.8568 delta_h -10.822 kcal MgCrO4 MgCrO4 = CrO4-2 + Mg+2 - log_k 5.3801 - delta_h -21.26 kcal + log_k 5.3801 + delta_h -21.26 kcal (NH4)2CrO4 - (NH4)2CrO4 = CrO4-2 + 2NH4+ - log_k 0.4046 - delta_h 2.19 kcal + (NH4)2CrO4 = CrO4-2 + 2 NH4+ + log_k 0.4046 + delta_h 2.19 kcal Na2CrO4 - Na2CrO4 = CrO4-2 + 2Na+ - log_k 3.2618 - delta_h -4.61 kcal + Na2CrO4 = CrO4-2 + 2 Na+ + log_k 3.2618 + delta_h -4.61 kcal Na2Cr2O7 - Na2Cr2O7 + H2O = 2CrO4-2 + 2Na+ + 2H+ - log_k -9.8953 - delta_h 5.305 kcal + Na2Cr2O7 + H2O = 2 CrO4-2 + 2 Na+ + 2 H+ + log_k -9.8953 + delta_h 5.305 kcal PbCrO4 PbCrO4 = CrO4-2 + Pb+2 - log_k -13.6848 - delta_h 10.23 kcal + log_k -13.6848 + delta_h 10.23 kcal Rb2CrO4 - Rb2CrO4 = CrO4-2 + 2Rb+ - log_k -0.0968 - delta_h 5.892 kcal + Rb2CrO4 = CrO4-2 + 2 Rb+ + log_k -0.0968 + delta_h 5.892 kcal SrCrO4 SrCrO4 = CrO4-2 + Sr+2 - log_k -4.8443 - delta_h -2.42 kcal + log_k -4.8443 + delta_h -2.42 kcal CrO3 - CrO3 + H2O = CrO4-2 + 2H+ - log_k -3.2105 - delta_h -1.245 kcal + CrO3 + H2O = CrO4-2 + 2 H+ + log_k -3.2105 + delta_h -1.245 kcal CaCrO4 CaCrO4 = Ca+2 + CrO4-2 - log_k -2.2657 - delta_h -6.44 kcal + log_k -2.2657 + delta_h -6.44 kcal Hg2CrO4 Hg2CrO4 = Hg2+2 + CrO4-2 - log_k -8.7031 - delta_h -0 kcal + log_k -8.7031 + delta_h -0 kcal Tl2CrO4 - Tl2CrO4 = 2Tl+ + CrO4-2 - log_k -12.0136 - delta_h 25.31 kcal + Tl2CrO4 = 2 Tl+ + CrO4-2 + log_k -12.0136 + delta_h 25.31 kcal Ag4FeCyanide6:H2O - Ag4FeCyanide6:H2O = 6Cyanide- + 4Ag+ + Fe+2 + H2O - log_k -89.6909 - delta_h -0 kcal + Ag4FeCyanide6:H2O = 6 Cyanide- + 4 Ag+ + Fe+2 + H2O + log_k -89.6909 + delta_h -0 kcal AgCyanide AgCyanide = Cyanide- + Ag+ - log_k -16.218 - delta_h 26.385 kcal + log_k -16.218 + delta_h 26.385 kcal Cd2FeCyanide6:7H2O - Cd2FeCyanide6:7H2O = 6Cyanide- + 2Cd+2 + Fe+2 + 7H2O - log_k -62.9824 - delta_h -0 kcal + Cd2FeCyanide6:7H2O = 6 Cyanide- + 2 Cd+2 + Fe+2 + 7 H2O + log_k -62.9824 + delta_h -0 kcal CrCyanide CrCyanide = Cyanide- + Cr+2 + e- - log_k 23.888 - delta_h -0 kcal + log_k 23.888 + delta_h -0 kcal Cr2Cyanide - Cr2Cyanide = Cyanide- + 2Cr+2 + 3e- - log_k 56.645 - delta_h -0 kcal + Cr2Cyanide = Cyanide- + 2 Cr+2 + 3 e- + log_k 56.645 + delta_h -0 kcal CuCyanide CuCyanide = Cyanide- + Cu+ - log_k -19.4974 - delta_h 30.2 kcal + log_k -19.4974 + delta_h 30.2 kcal Cu2FeCyanide6 - Cu2FeCyanide6 = 6Cyanide- + 2Cu+2 + Fe+2 - log_k -61.4168 - delta_h -0 kcal + Cu2FeCyanide6 = 6 Cyanide- + 2 Cu+2 + Fe+2 + log_k -61.4168 + delta_h -0 kcal CyanideI - CyanideI + 2e- = Cyanide- + I- - log_k 11.3114 + CyanideI + 2 e- = Cyanide- + I- + log_k 11.3114 delta_h -17.309 kcal K12Ni8(FeCyanide6)7 - K12Ni8(FeCyanide6)7 = 42Cyanide- + 12K+ + 8Ni+2 + 7Fe+2 - log_k -431.09 - delta_h -0 kcal + K12Ni8(FeCyanide6)7 = 42 Cyanide- + 12 K+ + 8 Ni+2 + 7 Fe+2 + log_k -431.09 + delta_h -0 kcal KCyanide(I) KCyanide = Cyanide- + K+ - log_k 1.4403 - delta_h 2.74 kcal + log_k 1.4403 + delta_h 2.74 kcal K2CdFeCyanide6 - K2CdFeCyanide6 = 6Cyanide- + 2K+ + Cd+2 + Fe+2 - log_k -63.0279 - delta_h -0 kcal + K2CdFeCyanide6 = 6 Cyanide- + 2 K+ + Cd+2 + Fe+2 + log_k -63.0279 + delta_h -0 kcal K4Ni4(FeCyanide6)3 - K4Ni4(FeCyanide6)3 = 18Cyanide- + 4K+ + 4Ni+2 + 3Fe+2 - log_k -183.547 - delta_h -0 kcal + K4Ni4(FeCyanide6)3 = 18 Cyanide- + 4 K+ + 4 Ni+2 + 3 Fe+2 + log_k -183.547 + delta_h -0 kcal K4FeCyanide6 - K4FeCyanide6 = 6Cyanide- + 4K+ + Fe+2 - log_k -48.8241 - delta_h 95.62 kcal + K4FeCyanide6 = 6 Cyanide- + 4 K+ + Fe+2 + log_k -48.8241 + delta_h 95.62 kcal K2Mn3(FeCyanide6)2 - K2Mn3(FeCyanide6)2 = 12Cyanide- + 2K+ + 3Mn+2 + 2Fe+2 - log_k -121.001 - delta_h -0 kcal + K2Mn3(FeCyanide6)2 = 12 Cyanide- + 2 K+ + 3 Mn+2 + 2 Fe+2 + log_k -121.001 + delta_h -0 kcal K2Ni3(FeCyanide6)2 - K2Ni3(FeCyanide6)2 = 12Cyanide- + 2K+ + 3Ni+2 + 2Fe+2 - log_k -123.127 - delta_h -0 kcal + K2Ni3(FeCyanide6)2 = 12 Cyanide- + 2 K+ + 3 Ni+2 + 2 Fe+2 + log_k -123.127 + delta_h -0 kcal K4FeCyanide6:3H2O - K4FeCyanide6:3H2O = 6Cyanide- + 4K+ + Fe+2 + 3H2O - log_k -49.5424 - delta_h 99.175 kcal + K4FeCyanide6:3H2O = 6 Cyanide- + 4 K+ + Fe+2 + 3 H2O + log_k -49.5424 + delta_h 99.175 kcal K12Cd8(FeCyanide6)7 - K12Cd8(FeCyanide6)7 = 42Cyanide- + 12K+ + 8Cd+2 + 7Fe+2 - log_k -441.985 - delta_h -0 kcal + K12Cd8(FeCyanide6)7 = 42 Cyanide- + 12 K+ + 8 Cd+2 + 7 Fe+2 + log_k -441.985 + delta_h -0 kcal KZn1.5FeCyanide6 - KZn1.5FeCyanide6 = 6Cyanide- + K+ + 1.5Zn+2 + Fe+2 - log_k -66.8086 - delta_h -0 kcal + KZn1.5FeCyanide6 = 6 Cyanide- + K+ + 1.5 Zn+2 + Fe+2 + log_k -66.8086 + delta_h -0 kcal K3FeCyanide6 - K3FeCyanide6 = 6Cyanide- + 3K+ + Fe+3 - log_k -54.644 - delta_h 83.29 kcal + K3FeCyanide6 = 6 Cyanide- + 3 K+ + Fe+3 + log_k -54.644 + delta_h 83.29 kcal K8Mn6(FeCyanide6)5 - K8Mn6(FeCyanide6)5 = 30Cyanide- + 8K+ + 6Mn+2 + 5Fe+2 - log_k -293.685 - delta_h -0 kcal + K8Mn6(FeCyanide6)5 = 30 Cyanide- + 8 K+ + 6 Mn+2 + 5 Fe+2 + log_k -293.685 + delta_h -0 kcal K2Cu2FeCyanide6 - K2Cu2FeCyanide6 = 6Cyanide- + 2K+ + 2Cu+ + Fe+2 - log_k -72.5142 - delta_h -0 kcal + K2Cu2FeCyanide6 = 6 Cyanide- + 2 K+ + 2 Cu+ + Fe+2 + log_k -72.5142 + delta_h -0 kcal Mn2FeCyanide6 - Mn2FeCyanide6 = 6Cyanide- + 2Mn+2 + Fe+2 - log_k -59.0272 - delta_h -0 kcal + Mn2FeCyanide6 = 6 Cyanide- + 2 Mn+2 + Fe+2 + log_k -59.0272 + delta_h -0 kcal NaCyanide NaCyanide = Cyanide- + Na+ - log_k 2.2869 - delta_h -0.52 kcal + log_k 2.2869 + delta_h -0.52 kcal Pb2FeCyanide6:3H2O - Pb2FeCyanide6:3H2O = 6Cyanide- + 2Pb+2 + Fe+2 + 3H2O - log_k -63.6011 - delta_h -0 kcal + Pb2FeCyanide6:3H2O = 6 Cyanide- + 2 Pb+2 + Fe+2 + 3 H2O + log_k -63.6011 + delta_h -0 kcal Tl4FeCyanide6:2H2O - Tl4FeCyanide6:2H2O = 6Cyanide- + 4Tl+ + Fe+2 + 2H2O - log_k -56.9162 - delta_h -0 kcal + Tl4FeCyanide6:2H2O = 6 Cyanide- + 4 Tl+ + Fe+2 + 2 H2O + log_k -56.9162 + delta_h -0 kcal Zn2FeCyanide6:2H2O - Zn2FeCyanide6:2H2O = 6Cyanide- + 2Zn+2 + Fe+2 + 2H2O - log_k -61.2321 - delta_h -0 kcal + Zn2FeCyanide6:2H2O = 6 Cyanide- + 2 Zn+2 + Fe+2 + 2 H2O + log_k -61.2321 + delta_h -0 kcal AgCyanate AgCyanate = Cyanate- + Ag+ - log_k -6.6159 - delta_h 13.175 kcal + log_k -6.6159 + delta_h 13.175 kcal Ag4Fe(Cyanide)6 - Ag4Fe(Cyanide)6 = 6Cyanide- + 4Ag+ + Fe+2 - log_k -193.914 - delta_h 260.91 kcal + Ag4Fe(Cyanide)6 = 6 Cyanide- + 4 Ag+ + Fe+2 + log_k -193.914 + delta_h 260.91 kcal Cd2Fe(Cyanide)6 - Cd2Fe(Cyanide)6 = 6Cyanide- + 2Cd+2 + Fe+2 - log_k -28.2243 - delta_h -0 kcal + Cd2Fe(Cyanide)6 = 6 Cyanide- + 2 Cd+2 + Fe+2 + log_k -28.2243 + delta_h -0 kcal Hg(Cyanide)2 - Hg(Cyanide)2 + 2H2O = Hg(OH)2 + 2Cyanide- + 2H+ - log_k -45.3791 - delta_h 60.73 kcal + Hg(Cyanide)2 + 2 H2O = Hg(OH)2 + 2 Cyanide- + 2 H+ + log_k -45.3791 + delta_h 60.73 kcal Pb2Fe(Cyanide)6 - Pb2Fe(Cyanide)6 = 6Cyanide- + 2Pb+2 + Fe+2 - log_k -27.5895 - delta_h -0 kcal + Pb2Fe(Cyanide)6 = 6 Cyanide- + 2 Pb+2 + Fe+2 + log_k -27.5895 + delta_h -0 kcal Zn2Fe(Cyanide)6 - Zn2Fe(Cyanide)6 = 6Cyanide- + 2Zn+2 + Fe+2 - log_k -29.9263 - delta_h -0 kcal + Zn2Fe(Cyanide)6 = 6 Cyanide- + 2 Zn+2 + Fe+2 + log_k -29.9263 + delta_h -0 kcal CH4(g) - CH4 + 3H2O = CO3-2 + 8e- + 10H+ - log_k -40.1 - delta_h 61 kcal + CH4 + 3 H2O = CO3-2 + 8 e- + 10 H+ + log_k -40.1 + delta_h 61 kcal CO2(g) - CO2 + H2O = CO3-2 + 2H+ - log_k -18.16 - delta_h 0.53 kcal + CO2 + H2O = CO3-2 + 2 H+ + log_k -18.16 + delta_h 0.53 kcal O2(g) - O2 + 4H+ + 4e- = 2H2O - log_k 83.12 + O2 + 4 H+ + 4 e- = 2 H2O + log_k 83.12 delta_h -133.83 kcal Hg(g) - Hg = 0.5Hg2+2 + e- - log_k -7.8708 - delta_h 5.265 kcal + Hg = 0.5 Hg2+2 + e- + log_k -7.8708 + delta_h 5.265 kcal Hg2(g) - Hg2 = Hg2+2 + 2e- - log_k -14.963 - delta_h 13.87 kcal + Hg2 = Hg2+2 + 2 e- + log_k -14.963 + delta_h 13.87 kcal Hg(CH3)2(g) - Hg(CH3)2 + 8H2O = Hg(OH)2 + 2CO3-2 + 16e- + 20H+ - log_k -73.724 - delta_h 115.4 kcal + Hg(CH3)2 + 8 H2O = Hg(OH)2 + 2 CO3-2 + 16 e- + 20 H+ + log_k -73.724 + delta_h 115.4 kcal HgBr(g) - HgBr = 0.5Hg2+2 + Br- - log_k 16.79 + HgBr = 0.5 Hg2+2 + Br- + log_k 16.79 delta_h -34.004 kcal HgCl(g) - HgCl = 0.5Hg2+2 + Cl- - log_k 20.5 + HgCl = 0.5 Hg2+2 + Cl- + log_k 20.5 delta_h -40.098 kcal HgF(g) - HgF = 0.5Hg2+2 + F- - log_k 32.72 + HgF = 0.5 Hg2+2 + F- + log_k 32.72 delta_h -60.916 kcal HgI(g) - HgI = 0.5Hg2+2 + I- - log_k 11.15 + HgI = 0.5 Hg2+2 + I- + log_k 11.15 delta_h -25.264 kcal HgBr2(g) - HgBr2 + 2H2O = Hg(OH)2 + 2Br- + 2H+ - log_k -18.47 - delta_h 14.35 kcal + HgBr2 + 2 H2O = Hg(OH)2 + 2 Br- + 2 H+ + log_k -18.47 + delta_h 14.35 kcal HgF2(g) - HgF2 + 2H2O = Hg(OH)2 + 2F- + 2H+ - log_k 0.38 - delta_h -0 kcal + HgF2 + 2 H2O = Hg(OH)2 + 2 F- + 2 H+ + log_k 0.38 + delta_h -0 kcal HgI2(g) - HgI2 + 2H2O = Hg(OH)2 + 2I- + 2H+ - log_k -27.28 - delta_h 28.63 kcal + HgI2 + 2 H2O = Hg(OH)2 + 2 I- + 2 H+ + log_k -27.28 + delta_h 28.63 kcal SURFACE_MASTER_SPECIES - Hfo_s Hfo_sOH - Hfo_w Hfo_wOH + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH SURFACE_SPECIES -Hfo_wOH = Hfo_wOH - log_k 0.0 -Hfo_sOH = Hfo_sOH - log_k 0.0 -Hfo_wOH = Hfo_wO- + H+ - log_k -8.93 -Hfo_wOH + H+ = Hfo_wOH2+ - log_k 7.29 -Hfo_sOH = Hfo_sO- + H+ - log_k -8.93 -Hfo_sOH + H+ = Hfo_sOH2+ - log_k 7.29 -Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ - log_k -1.99 -Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ - log_k 0.97 -Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ - log_k -2.9 -Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ - log_k 0.43 -Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ - log_k 2.85 -Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ - log_k 0.6 -Hfo_sOH + Be+2 = Hfo_sOBe+ + H+ - log_k 1.898 -Hfo_wOH + Be+2 = Hfo_wOBe+ + H+ - log_k -0.8626 -Hfo_sOH + Ni+2 = Hfo_sONi+ + H+ - log_k 0.15 -Hfo_wOH + Ni+2 = Hfo_wONi+ + H+ - log_k -2.5 -Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ - log_k 4.71 -Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ - log_k 0.3 -Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ - log_k -5.85 +Hfo_wOH = Hfo_wOH + log_k 0 +Hfo_sOH = Hfo_sOH + log_k 0 +Hfo_wOH = Hfo_wO- + H+ + log_k -8.93 +Hfo_wOH + H+ = Hfo_wOH2+ + log_k 7.29 +Hfo_sOH = Hfo_sO- + H+ + log_k -8.93 +Hfo_sOH + H+ = Hfo_sOH2+ + log_k 7.29 +Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ + log_k -1.99 +Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ + log_k 0.97 +Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ + log_k -2.9 +Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ + log_k 0.43 +Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ + log_k 2.85 +Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ + log_k 0.6 +Hfo_sOH + Be+2 = Hfo_sOBe+ + H+ + log_k 1.898 +Hfo_wOH + Be+2 = Hfo_wOBe+ + H+ + log_k -0.8626 +Hfo_sOH + Ni+2 = Hfo_sONi+ + H+ + log_k 0.15 +Hfo_wOH + Ni+2 = Hfo_wONi+ + H+ + log_k -2.5 +Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ + log_k 4.71 +Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ + log_k 0.3 +Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ + log_k -5.85 Hfo_sOH + Ca+2 = Hfo_sOHCa+2 - log_k 4.97 + log_k 4.97 Hfo_sOH + Ba+2 = Hfo_sOHBa+2 - log_k 5.46 + log_k 5.46 Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ - log_k -7.2 -Hfo_sOH + H+ + SO4-2 = Hfo_sSO4- + H2O - log_k 7.78 -Hfo_wOH + H+ + SO4-2 = Hfo_wSO4- + H2O - log_k 7.78 + log_k -7.2 +Hfo_sOH + H+ + SO4-2 = Hfo_sSO4- + H2O + log_k 7.78 +Hfo_wOH + H+ + SO4-2 = Hfo_wSO4- + H2O + log_k 7.78 Hfo_sOH + SO4-2 = Hfo_sOHSO4-2 - log_k 0.79 + log_k 0.79 Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 - log_k 0.79 -Hfo_sOH + PO4-3 + 3H+ = Hfo_sH2PO4 + H2O - log_k 31.29 -Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O - log_k 31.29 -Hfo_sOH + PO4-3 + 2H+ = Hfo_sHPO4- + H2O - log_k 25.39 -Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O - log_k 25.39 + log_k 0.79 +Hfo_sOH + PO4-3 + 3 H+ = Hfo_sH2PO4 + H2O + log_k 31.29 +Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O + log_k 31.29 +Hfo_sOH + PO4-3 + 2 H+ = Hfo_sHPO4- + H2O + log_k 25.39 +Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O + log_k 25.39 Hfo_sOH + PO4-3 + H+ = Hfo_sPO4-2 + H2O - log_k 17.72 + log_k 17.72 Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O - log_k 17.72 + log_k 17.72 Hfo_sOH + H3AsO3 = Hfo_sH2AsO3 + H2O - log_k 5.41 + log_k 5.41 Hfo_wOH + H3AsO3 = Hfo_wH2AsO3 + H2O - log_k 5.41 + log_k 5.41 Hfo_sOH + H3AsO4 = Hfo_sH2AsO4 + H2O - log_k 8.67 + log_k 8.67 Hfo_wOH + H3AsO4 = Hfo_wH2AsO4 + H2O - log_k 8.67 -Hfo_sOH + H3AsO4 = Hfo_sHAsO4- + H2O + H+ - log_k 2.99 -Hfo_wOH + H3AsO4 = Hfo_wHAsO4- + H2O + H+ - log_k 2.99 -Hfo_sOH + H3AsO4 = Hfo_sAsO4-2 + H2O + 2H+ - log_k -4.7 -Hfo_wOH + H3AsO4 = Hfo_wAsO4-2 + H2O + 2H+ - log_k -4.7 -Hfo_sOH + H3AsO4 = Hfo_sOHAsO4-3 + 3H+ - log_k -10.15 -Hfo_wOH + H3AsO4 = Hfo_wOHAsO4-3 + 3H+ - log_k -10.15 + log_k 8.67 +Hfo_sOH + H3AsO4 = Hfo_sHAsO4- + H2O + H+ + log_k 2.99 +Hfo_wOH + H3AsO4 = Hfo_wHAsO4- + H2O + H+ + log_k 2.99 +Hfo_sOH + H3AsO4 = Hfo_sAsO4-2 + H2O + 2 H+ + log_k -4.7 +Hfo_wOH + H3AsO4 = Hfo_wAsO4-2 + H2O + 2 H+ + log_k -4.7 +Hfo_sOH + H3AsO4 = Hfo_sOHAsO4-3 + 3 H+ + log_k -10.15 +Hfo_wOH + H3AsO4 = Hfo_wOHAsO4-3 + 3 H+ + log_k -10.15 Hfo_sOH + H3BO3 = Hfo_sH2BO3 + H2O - log_k 0.62 + log_k 0.62 Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O - log_k 0.62 + log_k 0.62 END diff --git a/minteq.v4.dat b/minteq.v4.dat index 48f51bca..3e81fd8f 100644 --- a/minteq.v4.dat +++ b/minteq.v4.dat @@ -1,127 +1,131 @@ +# File 1 = C:\GitPrograms\phreeqc3-1\database\minteq.v4.dat, 15/03/2024 15:27, 13208 lines, 399299 bytes, md5=fa307060a8f8affd6f41cb15d2225ff6 +# Created 17 May 2024 14:30:41 +# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "minteq.v4.dat" + # $Id: minteq.v4.dat 11091 2016-04-21 15:20:05Z dlpark $ SOLUTION_MASTER_SPECIES -Alkalinity CO3-2 2.0 HCO3 61.0173 -E e- 0 0 0 -O H2O 0 O 16.00 -O(-2) H2O 0 O -O(0) O2 0 O -Ag Ag+ 0.0 Ag 107.868 -Al Al+3 0.0 Al 26.9815 -As H3AsO4 -1.0 As 74.9216 -As(3) H3AsO3 0.0 As -As(5) H3AsO4 -1.0 As -B H3BO3 0.0 B 10.81 -Ba Ba+2 0.0 Ba 137.33 -Be Be+2 0.0 Be 9.0122 -Br Br- 0.0 Br 79.904 -C CO3-2 2.0 CO3 12.0111 -C(4) CO3-2 2.0 CO3 12.0111 -Cyanide Cyanide- 1.0 Cyanide 26.0177 -Dom_a Dom_a 0.0 C 12.0111 -Dom_b Dom_b 0.0 C 12.0111 -Dom_c Dom_c 0.0 C 12.0111 -Ca Ca+2 0.0 Ca 40.078 -Cd Cd+2 0.0 Cd 112.41 -Cl Cl- 0.0 Cl 35.453 -Co Co+3 -1.0 Co 58.9332 -Co(2) Co+2 0.0 Co -Co(3) Co+3 -1.0 Co -Cr CrO4-2 1.0 Cr 51.996 -Cr(2) Cr+2 0.0 Cr -Cr(3) Cr(OH)2+ 0.0 Cr -Cr(6) CrO4-2 1.0 Cr -Cu Cu+2 0.0 Cu 63.546 -Cu(1) Cu+ 0.0 Cu -Cu(2) Cu+2 0.0 Cu -F F- 0.0 F 18.9984 -Fe Fe+3 -2.0 Fe 55.847 -Fe(2) Fe+2 0.0 Fe -Fe(3) Fe+3 -2.0 Fe -H H+ -1.0 H 1.0079 -H(0) H2 0 H -H(1) H+ -1.0 H -Hg Hg(OH)2 0.0 Hg 200.59 -Hg(0) Hg 0.0 Hg -Hg(1) Hg2+2 0.0 Hg -Hg(2) Hg(OH)2 0.0 Hg -I I- 0.0 I 126.904 -K K+ 0.0 K 39.0983 -Li Li+ 0.0 Li 6.941 -Mg Mg+2 0.0 Mg 24.305 -Mn Mn+3 0.0 Mn 54.938 -Mn(2) Mn+2 0.0 Mn -Mn(3) Mn+3 0.0 Mn -Mn(6) MnO4-2 0.0 Mn -Mn(7) MnO4- 0.0 Mn -Mo MoO4-2 0.0 Mo 95.94 -N NO3- 0.0 N 14.0067 -N(-3) NH4+ 0.0 N -N(3) NO2- 0.0 N -N(5) NO3- 0.0 N -Na Na+ 0.0 Na 22.9898 -Ni Ni+2 0.0 Ni 58.69 -P PO4-3 2.0 P 30.9738 -Pb Pb+2 0.0 Pb 207.2 -S SO4-2 0.0 SO4 32.066 -S(-2) HS- 1.0 S +Alkalinity CO3-2 2 HCO3 61.0173 +E e- 1 0 0 +O H2O 0 O 16 +O(-2) H2O 0 O +O(0) O2 0 O +Ag Ag+ 0 Ag 107.868 +Al Al+3 0 Al 26.9815 +As H3AsO4 -1 As 74.9216 +As(3) H3AsO3 0 As +As(5) H3AsO4 -1 As +B H3BO3 0 B 10.81 +Ba Ba+2 0 Ba 137.33 +Be Be+2 0 Be 9.0122 +Br Br- 0 Br 79.904 +C CO3-2 2 CO3 12.0111 +C(4) CO3-2 2 CO3 12.0111 +Cyanide Cyanide- 1 Cyanide 26.0177 +Dom_a Dom_a 0 C 12.0111 +Dom_b Dom_b 0 C 12.0111 +Dom_c Dom_c 0 C 12.0111 +Ca Ca+2 0 Ca 40.078 +Cd Cd+2 0 Cd 112.41 +Cl Cl- 0 Cl 35.453 +Co Co+3 -1 Co 58.9332 +Co(2) Co+2 0 Co +Co(3) Co+3 -1 Co +Cr CrO4-2 1 Cr 51.996 +Cr(2) Cr+2 0 Cr +Cr(3) Cr(OH)2+ 0 Cr +Cr(6) CrO4-2 1 Cr +Cu Cu+2 0 Cu 63.546 +Cu(1) Cu+ 0 Cu +Cu(2) Cu+2 0 Cu +F F- 0 F 18.9984 +Fe Fe+3 -2 Fe 55.847 +Fe(2) Fe+2 0 Fe +Fe(3) Fe+3 -2 Fe +H H+ -1 H 1.0079 +H(0) H2 0 H +H(1) H+ -1 H +Hg Hg(OH)2 0 Hg 200.59 +Hg(0) Hg 0 Hg +Hg(1) Hg2+2 0 Hg +Hg(2) Hg(OH)2 0 Hg +I I- 0 I 126.904 +K K+ 0 K 39.0983 +Li Li+ 0 Li 6.941 +Mg Mg+2 0 Mg 24.305 +Mn Mn+3 0 Mn 54.938 +Mn(2) Mn+2 0 Mn +Mn(3) Mn+3 0 Mn +Mn(6) MnO4-2 0 Mn +Mn(7) MnO4- 0 Mn +Mo MoO4-2 0 Mo 95.94 +N NO3- 0 N 14.0067 +N(-3) NH4+ 0 N +N(3) NO2- 0 N +N(5) NO3- 0 N +Na Na+ 0 Na 22.9898 +Ni Ni+2 0 Ni 58.69 +P PO4-3 2 P 30.9738 +Pb Pb+2 0 Pb 207.2 +S SO4-2 0 SO4 32.066 +S(-2) HS- 1 S #S(0) S 0.0 S -S(6) SO4-2 0.0 SO4 -Sb Sb(OH)6- 0.0 Sb 121.75 -Sb(3) Sb(OH)3 0.0 Sb -Sb(5) Sb(OH)6- 0.0 Sb -Se SeO4-2 0.0 Se 78.96 -Se(-2) HSe- 0.0 Se -Se(4) HSeO3- 0.0 Se -Se(6) SeO4-2 0.0 Se -Si H4SiO4 0.0 SiO2 28.0843 -Sn Sn(OH)6-2 0.0 Sn 118.71 -Sn(2) Sn(OH)2 0.0 Sn -Sn(4) Sn(OH)6-2 0.0 Sn -Sr Sr+2 0.0 Sr 87.62 -Tl Tl(OH)3 0.0 Tl 204.383 -Tl(1) Tl+ 0.0 Tl -Tl(3) Tl(OH)3 0.0 Tl -U UO2+2 0.0 U 238.029 -U(3) U+3 0.0 U -U(4) U+4 -4.0 U -U(5) UO2+ 0.0 U -U(6) UO2+2 0.0 U -V VO2+ -2.0 V 50.94 -V(2) V+2 0.0 V -V(3) V+3 -3.0 V -V(4) VO+2 0.0 V -V(5) VO2+ -2.0 V -Zn Zn+2 0.0 Zn 65.39 -Benzoate Benzoate- 0.0 121.116 121.116 -Phenylacetate Phenylacetate- 0.0 135.142 135.142 -Isophthalate Isophthalate-2 0.0 164.117 164.117 -Diethylamine Diethylamine 1.0 73.138 73.138 -Butylamine Butylamine 1.0 73.138 73.138 -Methylamine Methylamine 1.0 31.057 31.057 -Dimethylamine Dimethylamine 1.0 45.084 45.084 -Hexylamine Hexylamine 1.0 101.192 101.192 -Ethylenediamine Ethylenediamine 2.0 60.099 60.099 -Propylamine Propylamine 1.0 59.111 59.111 -Isopropylamine Isopropylamine 1.0 59.111 59.111 -Trimethylamine Trimethylamine 1.0 59.111 59.111 -Citrate Citrate-3 2.0 189.102 189.102 -Nta Nta-3 1.0 188.117 188.117 -Edta Edta-4 2.0 288.214 288.214 -Propionate Propionate- 1.0 73.072 73.072 -Butyrate Butyrate- 1.0 87.098 87.098 -Isobutyrate Isobutyrate- 1.0 87.098 87.098 -Two_picoline Two_picoline 1.0 93.128 93.128 -Three_picoline Three_picoline 1.0 93.128 93.128 -Four_picoline Four_picoline 1.0 93.128 93.128 -Formate Formate- 0.0 45.018 45.018 -Isovalerate Isovalerate- 1.0 101.125 101.125 -Valerate Valerate- 1.0 101.125 101.125 -Acetate Acetate- 1.0 59.045 59.045 -Tartarate Tartarate-2 0.0 148.072 148.072 -Glycine Glycine- 1.0 74.059 74.059 -Salicylate Salicylate-2 1.0 136.107 136.107 -Glutamate Glutamate-2 1.0 145.115 145.115 -Phthalate Phthalate-2 1.0 164.117 164.117 +S(6) SO4-2 0 SO4 +Sb Sb(OH)6- 0 Sb 121.75 +Sb(3) Sb(OH)3 0 Sb +Sb(5) Sb(OH)6- 0 Sb +Se SeO4-2 0 Se 78.96 +Se(-2) HSe- 0 Se +Se(4) HSeO3- 0 Se +Se(6) SeO4-2 0 Se +Si H4SiO4 0 SiO2 28.0843 +Sn Sn(OH)6-2 0 Sn 118.71 +Sn(2) Sn(OH)2 0 Sn +Sn(4) Sn(OH)6-2 0 Sn +Sr Sr+2 0 Sr 87.62 +Tl Tl(OH)3 0 Tl 204.383 +Tl(1) Tl+ 0 Tl +Tl(3) Tl(OH)3 0 Tl +U UO2+2 0 U 238.029 +U(3) U+3 0 U +U(4) U+4 -4 U +U(5) UO2+ 0 U +U(6) UO2+2 0 U +V VO2+ -2 V 50.94 +V(2) V+2 0 V +V(3) V+3 -3 V +V(4) VO+2 0 V +V(5) VO2+ -2 V +Zn Zn+2 0 Zn 65.39 +Benzoate Benzoate- 0 121.116 121.116 +Phenylacetate Phenylacetate- 0 135.142 135.142 +Isophthalate Isophthalate-2 0 164.117 164.117 +Diethylamine Diethylamine 1 73.138 73.138 +Butylamine Butylamine 1 73.138 73.138 +Methylamine Methylamine 1 31.057 31.057 +Dimethylamine Dimethylamine 1 45.084 45.084 +Hexylamine Hexylamine 1 101.192 101.192 +Ethylenediamine Ethylenediamine 2 60.099 60.099 +Propylamine Propylamine 1 59.111 59.111 +Isopropylamine Isopropylamine 1 59.111 59.111 +Trimethylamine Trimethylamine 1 59.111 59.111 +Citrate Citrate-3 2 189.102 189.102 +Nta Nta-3 1 188.117 188.117 +Edta Edta-4 2 288.214 288.214 +Propionate Propionate- 1 73.072 73.072 +Butyrate Butyrate- 1 87.098 87.098 +Isobutyrate Isobutyrate- 1 87.098 87.098 +Two_picoline Two_picoline 1 93.128 93.128 +Three_picoline Three_picoline 1 93.128 93.128 +Four_picoline Four_picoline 1 93.128 93.128 +Formate Formate- 0 45.018 45.018 +Isovalerate Isovalerate- 1 101.125 101.125 +Valerate Valerate- 1 101.125 101.125 +Acetate Acetate- 1 59.045 59.045 +Tartarate Tartarate-2 0 148.072 148.072 +Glycine Glycine- 1 74.059 74.059 +Salicylate Salicylate-2 1 136.107 136.107 +Glutamate Glutamate-2 1 145.115 145.115 +Phthalate Phthalate-2 1 164.117 164.117 SOLUTION_SPECIES e- = e- log_k 0 @@ -143,7 +147,7 @@ Br- = Br- log_k 0 CO3-2 = CO3-2 log_k 0 -Cyanide- = Cyanide- +Cyanide- = Cyanide- log_k 0 Dom_a = Dom_a log_k 0 @@ -275,12933 +279,12933 @@ Phthalate-2 = Phthalate-2 log_k 0 SOLUTION_SPECIES Fe+3 + e- = Fe+2 - log_k 13.032 - delta_h -42.7 kJ - -gamma 0 0 + log_k 13.032 + delta_h -42.7 kJ + -gamma 0 0 # Id: 2802810 - # log K source: Bard85 - # Delta H source: Bard85 - #T and ionic strength: -H3AsO4 + 2e- + 2H+ = H3AsO3 + H2O - log_k 18.898 - delta_h -125.6 kJ - -gamma 0 0 + # log K source: Bard85 + # Delta H source: Bard85 + #T and ionic strength: +H3AsO4 + 2 e- + 2 H+ = H3AsO3 + H2O + log_k 18.898 + delta_h -125.6 kJ + -gamma 0 0 # Id: 600610 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -Sb(OH)6- + 2e- + 3H+ = Sb(OH)3 + 3H2O - log_k 24.31 - delta_h 0 kJ - -gamma 0 0 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Sb(OH)6- + 2 e- + 3 H+ = Sb(OH)3 + 3 H2O + log_k 24.31 + delta_h 0 kJ + -gamma 0 0 # Id: 7407410 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -UO2+2 + 3e- + 4H+ = U+3 + 2H2O - log_k 0.42 - delta_h -42 kJ - -gamma 0 0 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + 3 e- + 4 H+ = U+3 + 2 H2O + log_k 0.42 + delta_h -42 kJ + -gamma 0 0 # Id: 8908930 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -UO2+2 + 2e- + 4H+ = U+4 + 2H2O - log_k 9.216 - delta_h -144.1 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + 2 e- + 4 H+ = U+4 + 2 H2O + log_k 9.216 + delta_h -144.1 kJ + -gamma 0 0 # Id: 8918930 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: UO2+2 + e- = UO2+ - log_k 2.785 - delta_h -13.8 kJ - -gamma 0 0 + log_k 2.785 + delta_h -13.8 kJ + -gamma 0 0 # Id: 8928930 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: e- + Mn+3 = Mn+2 - log_k 25.35 - delta_h -107.8 kJ - -gamma 0 0 + log_k 25.35 + delta_h -107.8 kJ + -gamma 0 0 # Id: 4704710 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: Co+3 + e- = Co+2 - log_k 32.4 - delta_h 0 kJ - -gamma 0 0 + log_k 32.4 + delta_h 0 kJ + -gamma 0 0 # Id: 2002010 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: Cu+2 + e- = Cu+ - log_k 2.69 - delta_h 6.9 kJ - -gamma 0 0 + log_k 2.69 + delta_h 6.9 kJ + -gamma 0 0 # Id: 2302310 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: V+3 + e- = V+2 - log_k -4.31 - delta_h 0 kJ - -gamma 0 0 + log_k -4.31 + delta_h 0 kJ + -gamma 0 0 # Id: 9009010 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -VO+2 + e- + 2H+ = V+3 + H2O - log_k 5.696 - delta_h 0 kJ - -gamma 0 0 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +VO+2 + e- + 2 H+ = V+3 + H2O + log_k 5.696 + delta_h 0 kJ + -gamma 0 0 # Id: 9019020 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -VO2+ + e- + 2H+ = VO+2 + H2O - log_k 16.903 - delta_h -122.7 kJ - -gamma 0 0 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +VO2+ + e- + 2 H+ = VO+2 + H2O + log_k 16.903 + delta_h -122.7 kJ + -gamma 0 0 # Id: 9029030 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -SO4-2 + 9H+ + 8e- = HS- + 4H2O - log_k 33.66 - delta_h -60.14 kJ - -gamma 0 0 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O + log_k 33.66 + delta_h -60.14 kJ + -gamma 0 0 # Id: 7307320 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Sn(OH)6-2 + 2e- + 4H+ = Sn(OH)2 + 4H2O - log_k 19.2 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Sn(OH)6-2 + 2 e- + 4 H+ = Sn(OH)2 + 4 H2O + log_k 19.2 + delta_h 0 kJ + -gamma 0 0 # Id: 7907910 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -Tl(OH)3 + 2e- + 3H+ = Tl+ + 3H2O - log_k 45.55 - delta_h 0 kJ - -gamma 0 0 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl(OH)3 + 2 e- + 3 H+ = Tl+ + 3 H2O + log_k 45.55 + delta_h 0 kJ + -gamma 0 0 # Id: 8708710 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -HSeO3- + 6e- + 6H+ = HSe- + 3H2O - log_k 44.86 - delta_h 0 kJ - -gamma 0 0 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +HSeO3- + 6 e- + 6 H+ = HSe- + 3 H2O + log_k 44.86 + delta_h 0 kJ + -gamma 0 0 # Id: 7607610 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -SeO4-2 + 2e- + 3H+ = HSeO3- + H2O - log_k 36.308 - delta_h -201.2 kJ - -gamma 0 0 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +SeO4-2 + 2 e- + 3 H+ = HSeO3- + H2O + log_k 36.308 + delta_h -201.2 kJ + -gamma 0 0 # Id: 7617620 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -0.5Hg2+2 + e- = Hg - log_k 6.5667 - delta_h -45.735 kJ - -gamma 0 0 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +0.5 Hg2+2 + e- = Hg + log_k 6.5667 + delta_h -45.735 kJ + -gamma 0 0 # Id: 3600000 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: -2Hg(OH)2 + 4H+ + 2e- = Hg2+2 + 4H2O - log_k 43.185 - delta_h -63.59 kJ - -gamma 0 0 +2 Hg(OH)2 + 4 H+ + 2 e- = Hg2+2 + 4 H2O + log_k 43.185 + delta_h -63.59 kJ + -gamma 0 0 # Id: 3603610 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cr(OH)2+ + 2H+ + e- = Cr+2 + 2H2O - log_k 2.947 - delta_h 6.36 kJ - -gamma 0 0 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cr(OH)2+ + 2 H+ + e- = Cr+2 + 2 H2O + log_k 2.947 + delta_h 6.36 kJ + -gamma 0 0 # Id: 2102110 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -CrO4-2 + 6H+ + 3e- = Cr(OH)2+ + 2H2O - log_k 67.376 - delta_h -103 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +CrO4-2 + 6 H+ + 3 e- = Cr(OH)2+ + 2 H2O + log_k 67.376 + delta_h -103 kJ + -gamma 0 0 # Id: 2112120 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: -2H2O = O2 + 4H+ + 4e- +2 H2O = O2 + 4 H+ + 4 e- # Adjusted for equation to aqueous species - log_k -85.9951 - -analytic 38.0229 7.99407E-03 -2.7655e+004 -1.4506e+001 199838.45 + log_k -85.9951 + -analytic 38.0229 7.99407E-3 -2.7655e+4 -1.4506e+1 199838.45 2 H+ + 2 e- = H2 - log_k -3.15 + log_k -3.15 delta_h -1.759 kcal NO3- + 2 H+ + 2 e- = NO2- + H2O - log_k 28.570 - delta_h -43.760 kcal - -gamma 3.0000 0.0000 + log_k 28.57 + delta_h -43.76 kcal + -gamma 3 0 NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O - log_k 119.077 - delta_h -187.055 kcal - -gamma 2.5000 0.0000 + log_k 119.077 + delta_h -187.055 kcal + -gamma 2.5 0 -Mn+2 + 4H2O = MnO4- + 8H+ + 5e- - log_k -127.794 - delta_h 822.67 kJ - -gamma 3 0 +Mn+2 + 4 H2O = MnO4- + 8 H+ + 5 e- + log_k -127.794 + delta_h 822.67 kJ + -gamma 3 0 # Id: 4700020 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Mn+2 + 4H2O = MnO4-2 + 8H+ + 4e- - log_k -118.422 - delta_h 711.07 kJ - -gamma 5 0 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Mn+2 + 4 H2O = MnO4-2 + 8 H+ + 4 e- + log_k -118.422 + delta_h 711.07 kJ + -gamma 5 0 # Id: 4700021 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: HS- = S-2 + H+ - log_k -17.3 - delta_h 49.4 kJ - -gamma 5 0 + log_k -17.3 + delta_h 49.4 kJ + -gamma 5 0 # Id: 3307301 - # log K source: LMa1987 - # Delta H source: NIST2.1.1 + # log K source: LMa1987 + # Delta H source: NIST2.1.1 #T and ionic strength: 0.00 25.0 HSe- = Se-2 + H+ - log_k -15 - delta_h 48.116 kJ - -gamma 0 0 + log_k -15 + delta_h 48.116 kJ + -gamma 0 0 # Id: 3307601 - # log K source: SCD3.02 (1968 DKa) - # Delta H source: MTQ3.11 + # log K source: SCD3.02 (1968 DKa) + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Tl(OH)3 + 3H+ = Tl+3 + 3H2O - log_k 3.291 - delta_h 0 kJ - -gamma 0 0 +Tl(OH)3 + 3 H+ = Tl+3 + 3 H2O + log_k 3.291 + delta_h 0 kJ + -gamma 0 0 # Id: 8713300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -0.5Hg2+2 + e- = Hg - log_k 6.5667 - delta_h -45.735 kJ - -gamma 0 0 +0.5 Hg2+2 + e- = Hg + log_k 6.5667 + delta_h -45.735 kJ + -gamma 0 0 # Id: 3600000 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Hg(OH)2 + 2H+ = Hg+2 + 2H2O - log_k 6.194 - delta_h -39.72 kJ - -gamma 0 0 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Hg(OH)2 + 2 H+ = Hg+2 + 2 H2O + log_k 6.194 + delta_h -39.72 kJ + -gamma 0 0 # Id: 3613300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Cr(OH)2+ + 2H+ = Cr+3 + 2H2O - log_k 9.5688 - delta_h -129.62 kJ - -gamma 0 0 +Cr(OH)2+ + 2 H+ = Cr+3 + 2 H2O + log_k 9.5688 + delta_h -129.62 kJ + -gamma 0 0 # Id: 2113300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.10 20.0 H2O = OH- + H+ - log_k -13.997 - delta_h 55.81 kJ - -gamma 3.5 0 + log_k -13.997 + delta_h 55.81 kJ + -gamma 3.5 0 # Id: 3300020 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Sn(OH)2 + 2H+ = Sn+2 + 2H2O - log_k 7.094 - delta_h 0 kJ - -gamma 0 0 +Sn(OH)2 + 2 H+ = Sn+2 + 2 H2O + log_k 7.094 + delta_h 0 kJ + -gamma 0 0 # Id: 7903301 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Sn(OH)2 + H+ = SnOH+ + H2O - log_k 3.697 - delta_h 0 kJ - -gamma 0 0 + log_k 3.697 + delta_h 0 kJ + -gamma 0 0 # Id: 7903302 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Sn(OH)2 + H2O = Sn(OH)3- + H+ - log_k -9.497 - delta_h 0 kJ - -gamma 0 0 + log_k -9.497 + delta_h 0 kJ + -gamma 0 0 # Id: 7903303 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -2Sn(OH)2 + 2H+ = Sn2(OH)2+2 + 2H2O - log_k 9.394 - delta_h 0 kJ - -gamma 0 0 +2 Sn(OH)2 + 2 H+ = Sn2(OH)2+2 + 2 H2O + log_k 9.394 + delta_h 0 kJ + -gamma 0 0 # Id: 7903304 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -3Sn(OH)2 + 2H+ = Sn3(OH)4+2 + 2H2O - log_k 14.394 - delta_h 0 kJ - -gamma 0 0 +3 Sn(OH)2 + 2 H+ = Sn3(OH)4+2 + 2 H2O + log_k 14.394 + delta_h 0 kJ + -gamma 0 0 # Id: 7903305 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Sn(OH)2 = HSnO2- + H+ - log_k -8.9347 - delta_h 0 kJ - -gamma 0 0 + log_k -8.9347 + delta_h 0 kJ + -gamma 0 0 # Id: 7903306 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -Sn(OH)6-2 + 6H+ = Sn+4 + 6H2O - log_k 21.2194 - delta_h 0 kJ - -gamma 0 0 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Sn(OH)6-2 + 6 H+ = Sn+4 + 6 H2O + log_k 21.2194 + delta_h 0 kJ + -gamma 0 0 # Id: 7913301 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: -Sn(OH)6-2 = SnO3-2 + 3H2O - log_k -2.2099 - delta_h 0 kJ - -gamma 0 0 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: +Sn(OH)6-2 = SnO3-2 + 3 H2O + log_k -2.2099 + delta_h 0 kJ + -gamma 0 0 # Id: 7913302 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: Pb+2 + H2O = PbOH+ + H+ - log_k -7.597 - delta_h 0 kJ - -gamma 0 0 + log_k -7.597 + delta_h 0 kJ + -gamma 0 0 # Id: 6003300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Pb+2 + 2H2O = Pb(OH)2 + 2H+ - log_k -17.094 - delta_h 0 kJ - -gamma 0 0 +Pb+2 + 2 H2O = Pb(OH)2 + 2 H+ + log_k -17.094 + delta_h 0 kJ + -gamma 0 0 # Id: 6003301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Pb+2 + 3H2O = Pb(OH)3- + 3H+ - log_k -28.091 - delta_h 0 kJ - -gamma 0 0 +Pb+2 + 3 H2O = Pb(OH)3- + 3 H+ + log_k -28.091 + delta_h 0 kJ + -gamma 0 0 # Id: 6003302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -2Pb+2 + H2O = Pb2OH+3 + H+ - log_k -6.397 - delta_h 0 kJ - -gamma 0 0 +2 Pb+2 + H2O = Pb2OH+3 + H+ + log_k -6.397 + delta_h 0 kJ + -gamma 0 0 # Id: 6003303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ - log_k -23.888 - delta_h 115.24 kJ - -gamma 0 0 +3 Pb+2 + 4 H2O = Pb3(OH)4+2 + 4 H+ + log_k -23.888 + delta_h 115.24 kJ + -gamma 0 0 # Id: 6003304 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Pb+2 + 4H2O = Pb(OH)4-2 + 4H+ - log_k -39.699 - delta_h 0 kJ - -gamma 0 0 +Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+ + log_k -39.699 + delta_h 0 kJ + -gamma 0 0 # Id: 6003305 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -4Pb+2 + 4H2O = Pb4(OH)4+4 + 4H+ - log_k -19.988 - delta_h 88.24 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +4 Pb+2 + 4 H2O = Pb4(OH)4+4 + 4 H+ + log_k -19.988 + delta_h 88.24 kJ + -gamma 0 0 # Id: 6003306 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 H3BO3 + F- = BF(OH)3- - log_k -0.399 - delta_h 7.7404 kJ - -gamma 2.5 0 + log_k -0.399 + delta_h 7.7404 kJ + -gamma 2.5 0 # Id: 902700 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -H3BO3 + 2F- + H+ = BF2(OH)2- + H2O - log_k 7.63 - delta_h 6.8408 kJ - -gamma 2.5 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O + log_k 7.63 + delta_h 6.8408 kJ + -gamma 2.5 0 # Id: 902701 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -H3BO3 + 3F- + 2H+ = BF3OH- + 2H2O - log_k 13.22 - delta_h -20.4897 kJ - -gamma 2.5 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +H3BO3 + 3 F- + 2 H+ = BF3OH- + 2 H2O + log_k 13.22 + delta_h -20.4897 kJ + -gamma 2.5 0 # Id: 902702 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Al+3 + H2O = AlOH+2 + H+ - log_k -4.997 - delta_h 47.81 kJ - -gamma 5.4 0 + log_k -4.997 + delta_h 47.81 kJ + -gamma 5.4 0 # Id: 303300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Al+3 + 2H2O = Al(OH)2+ + 2H+ - log_k -10.094 - delta_h 0 kJ - -gamma 5.4 0 +Al+3 + 2 H2O = Al(OH)2+ + 2 H+ + log_k -10.094 + delta_h 0 kJ + -gamma 5.4 0 # Id: 303301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Al+3 + 3H2O = Al(OH)3 + 3H+ - log_k -16.791 - delta_h 0 kJ - -gamma 0 0 +Al+3 + 3 H2O = Al(OH)3 + 3 H+ + log_k -16.791 + delta_h 0 kJ + -gamma 0 0 # Id: 303303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Al+3 + 4H2O = Al(OH)4- + 4H+ - log_k -22.688 - delta_h 173.24 kJ - -gamma 4.5 0 +Al+3 + 4 H2O = Al(OH)4- + 4 H+ + log_k -22.688 + delta_h 173.24 kJ + -gamma 4.5 0 # Id: 303302 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Tl+ + H2O = TlOH + H+ - log_k -13.207 - delta_h 56.81 kJ - -gamma 0 0 + log_k -13.207 + delta_h 56.81 kJ + -gamma 0 0 # Id: 8703300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Tl(OH)3 + 2H+ = TlOH+2 + 2H2O - log_k 2.694 - delta_h 0 kJ - -gamma 0 0 +Tl(OH)3 + 2 H+ = TlOH+2 + 2 H2O + log_k 2.694 + delta_h 0 kJ + -gamma 0 0 # Id: 8713301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Tl(OH)3 + H+ = Tl(OH)2+ + H2O - log_k 1.897 - delta_h 0 kJ - -gamma 0 0 + log_k 1.897 + delta_h 0 kJ + -gamma 0 0 # Id: 8713302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Tl(OH)3 + H2O = Tl(OH)4- + H+ - log_k -11.697 - delta_h 0 kJ - -gamma 0 0 + log_k -11.697 + delta_h 0 kJ + -gamma 0 0 # Id: 8713303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Zn+2 + H2O = ZnOH+ + H+ - log_k -8.997 - delta_h 55.81 kJ - -gamma 0 0 + log_k -8.997 + delta_h 55.81 kJ + -gamma 0 0 # Id: 9503300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Zn+2 + 2H2O = Zn(OH)2 + 2H+ - log_k -17.794 - delta_h 0 kJ - -gamma 0 0 +Zn+2 + 2 H2O = Zn(OH)2 + 2 H+ + log_k -17.794 + delta_h 0 kJ + -gamma 0 0 # Id: 9503301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Zn+2 + 3H2O = Zn(OH)3- + 3H+ - log_k -28.091 - delta_h 0 kJ - -gamma 0 0 +Zn+2 + 3 H2O = Zn(OH)3- + 3 H+ + log_k -28.091 + delta_h 0 kJ + -gamma 0 0 # Id: 9503302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Zn+2 + 4H2O = Zn(OH)4-2 + 4H+ - log_k -40.488 - delta_h 0 kJ - -gamma 0 0 +Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+ + log_k -40.488 + delta_h 0 kJ + -gamma 0 0 # Id: 9503303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Cd+2 + H2O = CdOH+ + H+ - log_k -10.097 - delta_h 54.81 kJ - -gamma 0 0 + log_k -10.097 + delta_h 54.81 kJ + -gamma 0 0 # Id: 1603300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Cd+2 + 2H2O = Cd(OH)2 + 2H+ - log_k -20.294 - delta_h 0 kJ - -gamma 0 0 +Cd+2 + 2 H2O = Cd(OH)2 + 2 H+ + log_k -20.294 + delta_h 0 kJ + -gamma 0 0 # Id: 1603301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Cd+2 + 3H2O = Cd(OH)3- + 3H+ - log_k -32.505 - delta_h 0 kJ - -gamma 0 0 +Cd+2 + 3 H2O = Cd(OH)3- + 3 H+ + log_k -32.505 + delta_h 0 kJ + -gamma 0 0 # Id: 1603302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 3.00 25.0 -Cd+2 + 4H2O = Cd(OH)4-2 + 4H+ - log_k -47.288 - delta_h 0 kJ - -gamma 0 0 +Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+ + log_k -47.288 + delta_h 0 kJ + -gamma 0 0 # Id: 1603303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -2Cd+2 + H2O = Cd2OH+3 + H+ - log_k -9.397 - delta_h 45.81 kJ - -gamma 0 0 +2 Cd+2 + H2O = Cd2OH+3 + H+ + log_k -9.397 + delta_h 45.81 kJ + -gamma 0 0 # Id: 1603304 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Hg(OH)2 + H+ = HgOH+ + H2O - log_k 2.797 - delta_h -18.91 kJ - -gamma 0 0 + log_k 2.797 + delta_h -18.91 kJ + -gamma 0 0 # Id: 3613302 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Hg(OH)2 + H2O = Hg(OH)3- + H+ - log_k -14.897 - delta_h 0 kJ - -gamma 0 0 + log_k -14.897 + delta_h 0 kJ + -gamma 0 0 # Id: 3613303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Cu+2 + H2O = CuOH+ + H+ - log_k -7.497 - delta_h 35.81 kJ - -gamma 4 0 + log_k -7.497 + delta_h 35.81 kJ + -gamma 4 0 # Id: 2313300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Cu+2 + 2H2O = Cu(OH)2 + 2H+ - log_k -16.194 - delta_h 0 kJ - -gamma 0 0 +Cu+2 + 2 H2O = Cu(OH)2 + 2 H+ + log_k -16.194 + delta_h 0 kJ + -gamma 0 0 # Id: 2313301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Cu+2 + 3H2O = Cu(OH)3- + 3H+ - log_k -26.879 - delta_h 0 kJ - -gamma 0 0 +Cu+2 + 3 H2O = Cu(OH)3- + 3 H+ + log_k -26.879 + delta_h 0 kJ + -gamma 0 0 # Id: 2313302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -Cu+2 + 4H2O = Cu(OH)4-2 + 4H+ - log_k -39.98 - delta_h 0 kJ - -gamma 0 0 +Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+ + log_k -39.98 + delta_h 0 kJ + -gamma 0 0 # Id: 2313303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ - log_k -10.594 - delta_h 76.62 kJ - -gamma 0 0 +2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+ + log_k -10.594 + delta_h 76.62 kJ + -gamma 0 0 # Id: 2313304 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Ag+ + H2O = AgOH + H+ - log_k -11.997 - delta_h 0 kJ - -gamma 0 0 + log_k -11.997 + delta_h 0 kJ + -gamma 0 0 # Id: 203300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Ag+ + 2H2O = Ag(OH)2- + 2H+ - log_k -24.004 - delta_h 0 kJ - -gamma 0 0 +Ag+ + 2 H2O = Ag(OH)2- + 2 H+ + log_k -24.004 + delta_h 0 kJ + -gamma 0 0 # Id: 203301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Ni+2 + H2O = NiOH+ + H+ - log_k -9.897 - delta_h 51.81 kJ - -gamma 0 0 + log_k -9.897 + delta_h 51.81 kJ + -gamma 0 0 # Id: 5403300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Ni+2 + 2H2O = Ni(OH)2 + 2H+ - log_k -18.994 - delta_h 0 kJ - -gamma 0 0 +Ni+2 + 2 H2O = Ni(OH)2 + 2 H+ + log_k -18.994 + delta_h 0 kJ + -gamma 0 0 # Id: 5403301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Ni+2 + 3H2O = Ni(OH)3- + 3H+ - log_k -29.991 - delta_h 0 kJ - -gamma 0 0 +Ni+2 + 3 H2O = Ni(OH)3- + 3 H+ + log_k -29.991 + delta_h 0 kJ + -gamma 0 0 # Id: 5403302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Co+2 + H2O = CoOH+ + H+ - log_k -9.697 - delta_h 0 kJ - -gamma 0 0 + log_k -9.697 + delta_h 0 kJ + -gamma 0 0 # Id: 2003300 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Co+2 + 2H2O = Co(OH)2 + 2H+ - log_k -18.794 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 2 H2O = Co(OH)2 + 2 H+ + log_k -18.794 + delta_h 0 kJ + -gamma 0 0 # Id: 2003301 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Co+2 + 3H2O = Co(OH)3- + 3H+ - log_k -31.491 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 3 H2O = Co(OH)3- + 3 H+ + log_k -31.491 + delta_h 0 kJ + -gamma 0 0 # Id: 2003302 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Co+2 + 4H2O = Co(OH)4-2 + 4H+ - log_k -46.288 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 4 H2O = Co(OH)4-2 + 4 H+ + log_k -46.288 + delta_h 0 kJ + -gamma 0 0 # Id: 2003303 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -2Co+2 + H2O = Co2OH+3 + H+ - log_k -10.997 - delta_h 0 kJ - -gamma 0 0 +2 Co+2 + H2O = Co2OH+3 + H+ + log_k -10.997 + delta_h 0 kJ + -gamma 0 0 # Id: 2003304 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -4Co+2 + 4H2O = Co4(OH)4+4 + 4H+ - log_k -30.488 - delta_h 0 kJ - -gamma 0 0 +4 Co+2 + 4 H2O = Co4(OH)4+4 + 4 H+ + log_k -30.488 + delta_h 0 kJ + -gamma 0 0 # Id: 2003306 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Co+2 + 2H2O = CoOOH- + 3H+ - log_k -32.0915 - delta_h 260.454 kJ - -gamma 0 0 +Co+2 + 2 H2O = CoOOH- + 3 H+ + log_k -32.0915 + delta_h 260.454 kJ + -gamma 0 0 # Id: 2003305 - # log K source: NIST2.1.1 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: NIST2.1.1 + # Delta H source: MTQ3.11 + #T and ionic strength: Co+3 + H2O = CoOH+2 + H+ - log_k -1.291 - delta_h 0 kJ - -gamma 0 0 + log_k -1.291 + delta_h 0 kJ + -gamma 0 0 # Id: 2013300 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 3.00 25.0 Fe+2 + H2O = FeOH+ + H+ - log_k -9.397 - delta_h 55.81 kJ - -gamma 5 0 + log_k -9.397 + delta_h 55.81 kJ + -gamma 5 0 # Id: 2803300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Fe+2 + 2H2O = Fe(OH)2 + 2H+ - log_k -20.494 - delta_h 119.62 kJ - -gamma 0 0 +Fe+2 + 2 H2O = Fe(OH)2 + 2 H+ + log_k -20.494 + delta_h 119.62 kJ + -gamma 0 0 # Id: 2803302 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Fe+2 + 3H2O = Fe(OH)3- + 3H+ - log_k -28.991 - delta_h 126.43 kJ - -gamma 5 0 +Fe+2 + 3 H2O = Fe(OH)3- + 3 H+ + log_k -28.991 + delta_h 126.43 kJ + -gamma 5 0 # Id: 2803301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Fe+3 + H2O = FeOH+2 + H+ - log_k -2.187 - delta_h 41.81 kJ - -gamma 5 0 + log_k -2.187 + delta_h 41.81 kJ + -gamma 5 0 # Id: 2813300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Fe+3 + 2H2O = Fe(OH)2+ + 2H+ - log_k -4.594 - delta_h 0 kJ - -gamma 5.4 0 +Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ + log_k -4.594 + delta_h 0 kJ + -gamma 5.4 0 # Id: 2813301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Fe+3 + 3H2O = Fe(OH)3 + 3H+ - log_k -12.56 - delta_h 103.8 kJ - -gamma 0 0 +Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ + log_k -12.56 + delta_h 103.8 kJ + -gamma 0 0 # Id: 2813302 - # log K source: Nord90 - # Delta H source: Nord90 + # log K source: Nord90 + # Delta H source: Nord90 #T and ionic strength: 0.00 25.0 -Fe+3 + 4H2O = Fe(OH)4- + 4H+ - log_k -21.588 - delta_h 0 kJ - -gamma 5.4 0 +Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ + log_k -21.588 + delta_h 0 kJ + -gamma 5.4 0 # Id: 2813303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -2Fe+3 + 2H2O = Fe2(OH)2+4 + 2H+ - log_k -2.854 - delta_h 57.62 kJ - -gamma 0 0 +2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+ + log_k -2.854 + delta_h 57.62 kJ + -gamma 0 0 # Id: 2813304 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -3Fe+3 + 4H2O = Fe3(OH)4+5 + 4H+ - log_k -6.288 - delta_h 65.24 kJ - -gamma 0 0 +3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+ + log_k -6.288 + delta_h 65.24 kJ + -gamma 0 0 # Id: 2813305 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Mn+2 + H2O = MnOH+ + H+ - log_k -10.597 - delta_h 55.81 kJ - -gamma 5 0 + log_k -10.597 + delta_h 55.81 kJ + -gamma 5 0 # Id: 4703300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Mn+2 + 3H2O = Mn(OH)3- + 3H+ - log_k -34.8 - delta_h 0 kJ - -gamma 5 0 +Mn+2 + 3 H2O = Mn(OH)3- + 3 H+ + log_k -34.8 + delta_h 0 kJ + -gamma 5 0 # Id: 4703301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Mn+2 + 4H2O = Mn(OH)4-2 + 4H+ - log_k -48.288 - delta_h 0 kJ - -gamma 5 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Mn+2 + 4 H2O = Mn(OH)4-2 + 4 H+ + log_k -48.288 + delta_h 0 kJ + -gamma 5 0 # Id: 4703302 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Mn+2 + 4H2O = MnO4- + 8H+ + 5e- - log_k -127.794 - delta_h 822.67 kJ - -gamma 3 0 +Mn+2 + 4 H2O = MnO4- + 8 H+ + 5 e- + log_k -127.794 + delta_h 822.67 kJ + -gamma 3 0 # Id: 4700020 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Mn+2 + 4H2O = MnO4-2 + 8H+ + 4e- - log_k -118.422 - delta_h 711.07 kJ - -gamma 5 0 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Mn+2 + 4 H2O = MnO4-2 + 8 H+ + 4 e- + log_k -118.422 + delta_h 711.07 kJ + -gamma 5 0 # Id: 4700021 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Cr(OH)2+ + H+ = Cr(OH)+2 + H2O - log_k 5.9118 - delta_h -77.91 kJ - -gamma 0 0 + log_k 5.9118 + delta_h -77.91 kJ + -gamma 0 0 # Id: 2113301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Cr(OH)2+ + H2O = Cr(OH)3 + H+ - log_k -8.4222 - delta_h 0 kJ - -gamma 0 0 + log_k -8.4222 + delta_h 0 kJ + -gamma 0 0 # Id: 2113302 - # log K source: SCD3.02 (1983 RCa) - # Delta H source: MTQ3.11 + # log K source: SCD3.02 (1983 RCa) + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Cr(OH)2+ + 2H2O = Cr(OH)4- + 2H+ - log_k -17.8192 - delta_h 0 kJ - -gamma 0 0 +Cr(OH)2+ + 2 H2O = Cr(OH)4- + 2 H+ + log_k -17.8192 + delta_h 0 kJ + -gamma 0 0 # Id: 2113303 - # log K source: SCD3.02 (1983 RCa) - # Delta H source: MTQ3.11 + # log K source: SCD3.02 (1983 RCa) + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Cr(OH)2+ = CrO2- + 2H+ - log_k -17.7456 - delta_h 0 kJ - -gamma 0 0 +Cr(OH)2+ = CrO2- + 2 H+ + log_k -17.7456 + delta_h 0 kJ + -gamma 0 0 # Id: 2113304 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: V+2 + H2O = VOH+ + H+ - log_k -6.487 - delta_h 59.81 kJ - -gamma 0 0 + log_k -6.487 + delta_h 59.81 kJ + -gamma 0 0 # Id: 9003300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 V+3 + H2O = VOH+2 + H+ - log_k -2.297 - delta_h 43.81 kJ - -gamma 0 0 + log_k -2.297 + delta_h 43.81 kJ + -gamma 0 0 # Id: 9013300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -V+3 + 2H2O = V(OH)2+ + 2H+ - log_k -6.274 - delta_h 0 kJ - -gamma 0 0 +V+3 + 2 H2O = V(OH)2+ + 2 H+ + log_k -6.274 + delta_h 0 kJ + -gamma 0 0 # Id: 9013301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 20.0 -V+3 + 3H2O = V(OH)3 + 3H+ - log_k -3.0843 - delta_h 0 kJ - -gamma 0 0 +V+3 + 3 H2O = V(OH)3 + 3 H+ + log_k -3.0843 + delta_h 0 kJ + -gamma 0 0 # Id: 9013302 - # log K source: SCD3.02 (1978 TKa) - # Delta H source: MTQ3.11 + # log K source: SCD3.02 (1978 TKa) + # Delta H source: MTQ3.11 #T and ionic strength: 0.10 20.0 -2V+3 + 2H2O = V2(OH)2+4 + 2H+ - log_k -3.794 - delta_h 0 kJ - -gamma 0 0 +2 V+3 + 2 H2O = V2(OH)2+4 + 2 H+ + log_k -3.794 + delta_h 0 kJ + -gamma 0 0 # Id: 9013304 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -2V+3 + 3H2O = V2(OH)3+3 + 3H+ - log_k -10.1191 - delta_h 0 kJ - -gamma 0 0 +2 V+3 + 3 H2O = V2(OH)3+3 + 3 H+ + log_k -10.1191 + delta_h 0 kJ + -gamma 0 0 # Id: 9013303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 3.00 25.0 -VO+2 + 2H2O = V(OH)3+ + H+ - log_k -5.697 - delta_h 0 kJ - -gamma 0 0 +VO+2 + 2 H2O = V(OH)3+ + H+ + log_k -5.697 + delta_h 0 kJ + -gamma 0 0 # Id: 9023300 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -2VO+2 + 2H2O = H2V2O4+2 + 2H+ - log_k -6.694 - delta_h 53.62 kJ - -gamma 0 0 +2 VO+2 + 2 H2O = H2V2O4+2 + 2 H+ + log_k -6.694 + delta_h 53.62 kJ + -gamma 0 0 # Id: 9023301 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 U+4 + H2O = UOH+3 + H+ - log_k -0.597 - delta_h 47.81 kJ - -gamma 0 0 + log_k -0.597 + delta_h 47.81 kJ + -gamma 0 0 # Id: 8913300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -U+4 + 2H2O = U(OH)2+2 + 2H+ - log_k -2.27 - delta_h 74.1823 kJ - -gamma 0 0 +U+4 + 2 H2O = U(OH)2+2 + 2 H+ + log_k -2.27 + delta_h 74.1823 kJ + -gamma 0 0 # Id: 8913301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -U+4 + 3H2O = U(OH)3+ + 3H+ - log_k -4.935 - delta_h 94.7467 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 3 H2O = U(OH)3+ + 3 H+ + log_k -4.935 + delta_h 94.7467 kJ + -gamma 0 0 # Id: 8913302 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -U+4 + 4H2O = U(OH)4 + 4H+ - log_k -8.498 - delta_h 103.596 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 4 H2O = U(OH)4 + 4 H+ + log_k -8.498 + delta_h 103.596 kJ + -gamma 0 0 # Id: 8913303 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -U+4 + 5H2O = U(OH)5- + 5H+ - log_k -13.12 - delta_h 115.374 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 5 H2O = U(OH)5- + 5 H+ + log_k -13.12 + delta_h 115.374 kJ + -gamma 0 0 # Id: 8913304 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -6U+4 + 15H2O = U6(OH)15+9 + 15H+ - log_k -17.155 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +6 U+4 + 15 H2O = U6(OH)15+9 + 15 H+ + log_k -17.155 + delta_h 0 kJ + -gamma 0 0 # Id: 8913305 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 UO2+2 + H2O = UO2OH+ + H+ - log_k -5.897 - delta_h 47.81 kJ - -gamma 0 0 + log_k -5.897 + delta_h 47.81 kJ + -gamma 0 0 # Id: 8933300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+ - log_k -5.574 - delta_h 41.82 kJ - -gamma 0 0 +2 UO2+2 + 2 H2O = (UO2)2(OH)2+2 + 2 H+ + log_k -5.574 + delta_h 41.82 kJ + -gamma 0 0 # Id: 8933301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+ - log_k -15.585 - delta_h 108.05 kJ - -gamma 0 0 +3 UO2+2 + 5 H2O = (UO2)3(OH)5+ + 5 H+ + log_k -15.585 + delta_h 108.05 kJ + -gamma 0 0 # Id: 8933302 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Be+2 + H2O = BeOH+ + H+ - log_k -5.397 - delta_h 0 kJ - -gamma 6.5 0 + log_k -5.397 + delta_h 0 kJ + -gamma 6.5 0 # Id: 1103301 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Be+2 + 2H2O = Be(OH)2 + 2H+ - log_k -13.594 - delta_h 0 kJ - -gamma 6.5 0 +Be+2 + 2 H2O = Be(OH)2 + 2 H+ + log_k -13.594 + delta_h 0 kJ + -gamma 6.5 0 # Id: 1103302 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Be+2 + 3H2O = Be(OH)3- + 3H+ - log_k -23.191 - delta_h 0 kJ - -gamma 6.5 0 +Be+2 + 3 H2O = Be(OH)3- + 3 H+ + log_k -23.191 + delta_h 0 kJ + -gamma 6.5 0 # Id: 1103303 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Be+2 + 4H2O = Be(OH)4-2 + 4H+ - log_k -37.388 - delta_h 0 kJ - -gamma 6.5 0 +Be+2 + 4 H2O = Be(OH)4-2 + 4 H+ + log_k -37.388 + delta_h 0 kJ + -gamma 6.5 0 # Id: 1103304 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -2Be+2 + H2O = Be2OH+3 + H+ - log_k -3.177 - delta_h 0 kJ - -gamma 6.5 0 +2 Be+2 + H2O = Be2OH+3 + H+ + log_k -3.177 + delta_h 0 kJ + -gamma 6.5 0 # Id: 1103305 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.10 25.0 -3Be+2 + 3H2O = Be3(OH)3+3 + 3H+ - log_k -8.8076 - delta_h 0 kJ - -gamma 6.5 0 +3 Be+2 + 3 H2O = Be3(OH)3+3 + 3 H+ + log_k -8.8076 + delta_h 0 kJ + -gamma 6.5 0 # Id: 1103306 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.10 25.0 Mg+2 + H2O = MgOH+ + H+ - log_k -11.397 - delta_h 67.81 kJ - -gamma 6.5 0 + log_k -11.397 + delta_h 67.81 kJ + -gamma 6.5 0 # Id: 4603300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Ca+2 + H2O = CaOH+ + H+ - log_k -12.697 - delta_h 64.11 kJ - -gamma 6 0 + log_k -12.697 + delta_h 64.11 kJ + -gamma 6 0 # Id: 1503300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Sr+2 + H2O = SrOH+ + H+ - log_k -13.177 - delta_h 60.81 kJ - -gamma 5 0 + log_k -13.177 + delta_h 60.81 kJ + -gamma 5 0 # Id: 8003300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Ba+2 + H2O = BaOH+ + H+ - log_k -13.357 - delta_h 60.81 kJ - -gamma 5 0 + log_k -13.357 + delta_h 60.81 kJ + -gamma 5 0 # Id: 1003300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 H+ + F- = HF - log_k 3.17 - delta_h 13.3 kJ - -gamma 0 0 + log_k 3.17 + delta_h 13.3 kJ + -gamma 0 0 # Id: 3302700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -H+ + 2F- = HF2- - log_k 3.75 - delta_h 17.4 kJ - -gamma 3.5 0 +H+ + 2 F- = HF2- + log_k 3.75 + delta_h 17.4 kJ + -gamma 3.5 0 # Id: 3302701 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -2F- + 2H+ = H2F2 - log_k 6.768 - delta_h 0 kJ - -gamma 0 0 +2 F- + 2 H+ = H2F2 + log_k 6.768 + delta_h 0 kJ + -gamma 0 0 # Id: 3302702 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Sb(OH)3 + F- + H+ = SbOF + 2H2O - log_k 6.1864 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Sb(OH)3 + F- + H+ = SbOF + 2 H2O + log_k 6.1864 + delta_h 0 kJ + -gamma 0 0 # Id: 7402700 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: Sb(OH)3 + F- + H+ = Sb(OH)2F + H2O - log_k 6.1937 - delta_h 0 kJ - -gamma 0 0 + log_k 6.1937 + delta_h 0 kJ + -gamma 0 0 # Id: 7402702 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: -H4SiO4 + 4H+ + 6F- = SiF6-2 + 4H2O - log_k 30.18 - delta_h -68 kJ - -gamma 5 0 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O + log_k 30.18 + delta_h -68 kJ + -gamma 5 0 # Id: 7702700 - # log K source: Nord90 - # Delta H source: Nord90 + # log K source: Nord90 + # Delta H source: Nord90 #T and ionic strength: 0.00 25.0 -Sn(OH)2 + 2H+ + F- = SnF+ + 2H2O - log_k 11.582 - delta_h 0 kJ - -gamma 0 0 +Sn(OH)2 + 2 H+ + F- = SnF+ + 2 H2O + log_k 11.582 + delta_h 0 kJ + -gamma 0 0 # Id: 7902701 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -Sn(OH)2 + 2H+ + 2F- = SnF2 + 2H2O - log_k 14.386 - delta_h 0 kJ - -gamma 0 0 +Sn(OH)2 + 2 H+ + 2 F- = SnF2 + 2 H2O + log_k 14.386 + delta_h 0 kJ + -gamma 0 0 # Id: 7902702 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -Sn(OH)2 + 2H+ + 3F- = SnF3- + 2H2O - log_k 17.206 - delta_h 0 kJ - -gamma 0 0 +Sn(OH)2 + 2 H+ + 3 F- = SnF3- + 2 H2O + log_k 17.206 + delta_h 0 kJ + -gamma 0 0 # Id: 7902703 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -Sn(OH)6-2 + 6H+ + 6F- = SnF6-2 + 6H2O - log_k 33.5844 - delta_h 0 kJ - -gamma 0 0 +Sn(OH)6-2 + 6 H+ + 6 F- = SnF6-2 + 6 H2O + log_k 33.5844 + delta_h 0 kJ + -gamma 0 0 # Id: 7912701 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: Pb+2 + F- = PbF+ - log_k 1.848 - delta_h 0 kJ - -gamma 0 0 + log_k 1.848 + delta_h 0 kJ + -gamma 0 0 # Id: 6002700 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -Pb+2 + 2F- = PbF2 - log_k 3.142 - delta_h 0 kJ - -gamma 0 0 +Pb+2 + 2 F- = PbF2 + log_k 3.142 + delta_h 0 kJ + -gamma 0 0 # Id: 6002701 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -Pb+2 + 3F- = PbF3- - log_k 3.42 - delta_h 0 kJ - -gamma 0 0 +Pb+2 + 3 F- = PbF3- + log_k 3.42 + delta_h 0 kJ + -gamma 0 0 # Id: 6002702 - # log K source: SCD3.02 (1956 TKa) - # Delta H source: MTQ3.11 + # log K source: SCD3.02 (1956 TKa) + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Pb+2 + 4F- = PbF4-2 - log_k 3.1 - delta_h 0 kJ - -gamma 0 0 +Pb+2 + 4 F- = PbF4-2 + log_k 3.1 + delta_h 0 kJ + -gamma 0 0 # Id: 6002703 - # log K source: SCD3.02 (1956 TKa) - # Delta H source: MTQ3.11 + # log K source: SCD3.02 (1956 TKa) + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -H3BO3 + 3H+ + 4F- = BF4- + 3H2O - log_k 19.912 - delta_h -18.67 kJ - -gamma 2.5 0 +H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O + log_k 19.912 + delta_h -18.67 kJ + -gamma 2.5 0 # Id: 902703 - # log K source: NIST46.3 - # Delta H source: NIST2.1.1 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 #T and ionic strength: 1.00 25.0 Al+3 + F- = AlF+2 - log_k 7 - delta_h 4.6 kJ - -gamma 5.4 0 + log_k 7 + delta_h 4.6 kJ + -gamma 5.4 0 # Id: 302700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Al+3 + 2F- = AlF2+ - log_k 12.6 - delta_h 8.3 kJ - -gamma 5.4 0 +Al+3 + 2 F- = AlF2+ + log_k 12.6 + delta_h 8.3 kJ + -gamma 5.4 0 # Id: 302701 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Al+3 + 3F- = AlF3 - log_k 16.7 - delta_h 8.7 kJ - -gamma 0 0 +Al+3 + 3 F- = AlF3 + log_k 16.7 + delta_h 8.7 kJ + -gamma 0 0 # Id: 302702 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Al+3 + 4F- = AlF4- - log_k 19.4 - delta_h 8.7 kJ - -gamma 4.5 0 +Al+3 + 4 F- = AlF4- + log_k 19.4 + delta_h 8.7 kJ + -gamma 4.5 0 # Id: 302703 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Tl+ + F- = TlF - log_k 0.1 - delta_h 0 kJ - -gamma 0 0 + log_k 0.1 + delta_h 0 kJ + -gamma 0 0 # Id: 8702700 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Zn+2 + F- = ZnF+ - log_k 1.3 - delta_h 11 kJ - -gamma 0 0 + log_k 1.3 + delta_h 11 kJ + -gamma 0 0 # Id: 9502700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Cd+2 + F- = CdF+ - log_k 1.2 - delta_h 5 kJ - -gamma 0 0 + log_k 1.2 + delta_h 5 kJ + -gamma 0 0 # Id: 1602700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Cd+2 + 2F- = CdF2 - log_k 1.5 - delta_h 0 kJ - -gamma 0 0 +Cd+2 + 2 F- = CdF2 + log_k 1.5 + delta_h 0 kJ + -gamma 0 0 # Id: 1602701 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Hg(OH)2 + 2H+ + F- = HgF+ + 2H2O - log_k 7.763 - delta_h -35.72 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Hg(OH)2 + 2 H+ + F- = HgF+ + 2 H2O + log_k 7.763 + delta_h -35.72 kJ + -gamma 0 0 # Id: 3612701 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.50 25.0 Cu+2 + F- = CuF+ - log_k 1.8 - delta_h 13 kJ - -gamma 0 0 + log_k 1.8 + delta_h 13 kJ + -gamma 0 0 # Id: 2312700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Ag+ + F- = AgF - log_k 0.4 - delta_h 12 kJ - -gamma 0 0 + log_k 0.4 + delta_h 12 kJ + -gamma 0 0 # Id: 202700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Ni+2 + F- = NiF+ - log_k 1.4 - delta_h 7.1 kJ - -gamma 0 0 + log_k 1.4 + delta_h 7.1 kJ + -gamma 0 0 # Id: 5402700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Co+2 + F- = CoF+ - log_k 1.5 - delta_h 9.2 kJ - -gamma 0 0 + log_k 1.5 + delta_h 9.2 kJ + -gamma 0 0 # Id: 2002700 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Fe+3 + F- = FeF+2 - log_k 6.04 - delta_h 10 kJ - -gamma 5 0 + log_k 6.04 + delta_h 10 kJ + -gamma 5 0 # Id: 2812700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Fe+3 + 2F- = FeF2+ - log_k 10.4675 - delta_h 17 kJ - -gamma 5 0 +Fe+3 + 2 F- = FeF2+ + log_k 10.4675 + delta_h 17 kJ + -gamma 5 0 # Id: 2812701 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.50 25.0 -Fe+3 + 3F- = FeF3 - log_k 13.617 - delta_h 29 kJ - -gamma 0 0 +Fe+3 + 3 F- = FeF3 + log_k 13.617 + delta_h 29 kJ + -gamma 0 0 # Id: 2812702 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.50 25.0 Mn+2 + F- = MnF+ - log_k 1.6 - delta_h 11 kJ - -gamma 5 0 + log_k 1.6 + delta_h 11 kJ + -gamma 5 0 # Id: 4702700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Cr(OH)2+ + 2H+ + F- = CrF+2 + 2H2O - log_k 14.7688 - delta_h -70.2452 kJ - -gamma 0 0 +Cr(OH)2+ + 2 H+ + F- = CrF+2 + 2 H2O + log_k 14.7688 + delta_h -70.2452 kJ + -gamma 0 0 # Id: 2112700 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 VO+2 + F- = VOF+ - log_k 3.778 - delta_h 7.9 kJ - -gamma 0 0 + log_k 3.778 + delta_h 7.9 kJ + -gamma 0 0 # Id: 9022700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 1.00 25.0 -VO+2 + 2F- = VOF2 - log_k 6.352 - delta_h 14 kJ - -gamma 0 0 +VO+2 + 2 F- = VOF2 + log_k 6.352 + delta_h 14 kJ + -gamma 0 0 # Id: 9022701 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 1.00 25.0 -VO+2 + 3F- = VOF3- - log_k 7.902 - delta_h 20 kJ - -gamma 0 0 +VO+2 + 3 F- = VOF3- + log_k 7.902 + delta_h 20 kJ + -gamma 0 0 # Id: 9022702 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 1.00 25.0 -VO+2 + 4F- = VOF4-2 - log_k 8.508 - delta_h 26 kJ - -gamma 0 0 +VO+2 + 4 F- = VOF4-2 + log_k 8.508 + delta_h 26 kJ + -gamma 0 0 # Id: 9022703 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 1.00 25.0 VO2+ + F- = VO2F - log_k 3.244 - delta_h 0 kJ - -gamma 0 0 + log_k 3.244 + delta_h 0 kJ + -gamma 0 0 # Id: 9032700 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -VO2+ + 2F- = VO2F2- - log_k 5.804 - delta_h 0 kJ - -gamma 0 0 +VO2+ + 2 F- = VO2F2- + log_k 5.804 + delta_h 0 kJ + -gamma 0 0 # Id: 9032701 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 20.0 -VO2+ + 3F- = VO2F3-2 - log_k 6.9 - delta_h 0 kJ - -gamma 0 0 +VO2+ + 3 F- = VO2F3-2 + log_k 6.9 + delta_h 0 kJ + -gamma 0 0 # Id: 9032702 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 20.0 -VO2+ + 4F- = VO2F4-3 - log_k 6.592 - delta_h 0 kJ - -gamma 0 0 +VO2+ + 4 F- = VO2F4-3 + log_k 6.592 + delta_h 0 kJ + -gamma 0 0 # Id: 9032703 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 20.0 U+4 + F- = UF+3 - log_k 9.3 - delta_h 21.1292 kJ - -gamma 0 0 + log_k 9.3 + delta_h 21.1292 kJ + -gamma 0 0 # Id: 8912700 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -U+4 + 2F- = UF2+2 - log_k 16.4 - delta_h 30.1248 kJ - -gamma 0 0 +U+4 + 2 F- = UF2+2 + log_k 16.4 + delta_h 30.1248 kJ + -gamma 0 0 # Id: 8912701 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -U+4 + 3F- = UF3+ - log_k 21.6 - delta_h 29.9156 kJ - -gamma 0 0 +U+4 + 3 F- = UF3+ + log_k 21.6 + delta_h 29.9156 kJ + -gamma 0 0 # Id: 8912702 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -U+4 + 4F- = UF4 - log_k 23.64 - delta_h 19.2464 kJ - -gamma 0 0 +U+4 + 4 F- = UF4 + log_k 23.64 + delta_h 19.2464 kJ + -gamma 0 0 # Id: 8912703 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -U+4 + 5F- = UF5- - log_k 25.238 - delta_h 20.2924 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 5 F- = UF5- + log_k 25.238 + delta_h 20.2924 kJ + -gamma 0 0 # Id: 8912704 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -U+4 + 6F- = UF6-2 - log_k 27.718 - delta_h 13.8072 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 6 F- = UF6-2 + log_k 27.718 + delta_h 13.8072 kJ + -gamma 0 0 # Id: 8912705 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: UO2+2 + F- = UO2F+ - log_k 5.14 - delta_h 1 kJ - -gamma 0 0 + log_k 5.14 + delta_h 1 kJ + -gamma 0 0 # Id: 8932700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -UO2+2 + 2F- = UO2F2 - log_k 8.6 - delta_h 2 kJ - -gamma 0 0 +UO2+2 + 2 F- = UO2F2 + log_k 8.6 + delta_h 2 kJ + -gamma 0 0 # Id: 8932701 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -UO2+2 + 3F- = UO2F3- - log_k 11 - delta_h 2 kJ - -gamma 0 0 +UO2+2 + 3 F- = UO2F3- + log_k 11 + delta_h 2 kJ + -gamma 0 0 # Id: 8932702 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -UO2+2 + 4F- = UO2F4-2 - log_k 11.9 - delta_h 0.4 kJ - -gamma 0 0 +UO2+2 + 4 F- = UO2F4-2 + log_k 11.9 + delta_h 0.4 kJ + -gamma 0 0 # Id: 8932703 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Be+2 + F- = BeF+ - log_k 5.249 - delta_h 0 kJ - -gamma 0 0 + log_k 5.249 + delta_h 0 kJ + -gamma 0 0 # Id: 1102701 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.50 25.0 -Be+2 + 2F- = BeF2 - log_k 9.1285 - delta_h -4 kJ - -gamma 0 0 +Be+2 + 2 F- = BeF2 + log_k 9.1285 + delta_h -4 kJ + -gamma 0 0 # Id: 1102702 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.50 25.0 -Be+2 + 3F- = BeF3- - log_k 11.9085 - delta_h -8 kJ - -gamma 0 0 +Be+2 + 3 F- = BeF3- + log_k 11.9085 + delta_h -8 kJ + -gamma 0 0 # Id: 1102703 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.50 25.0 Mg+2 + F- = MgF+ - log_k 2.05 - delta_h 13 kJ - -gamma 4.5 0 + log_k 2.05 + delta_h 13 kJ + -gamma 4.5 0 # Id: 4602700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Ca+2 + F- = CaF+ - log_k 1.038 - delta_h 14 kJ - -gamma 5 0 + log_k 1.038 + delta_h 14 kJ + -gamma 5 0 # Id: 1502700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 1.00 25.0 Sr+2 + F- = SrF+ - log_k 0.548 - delta_h 16 kJ - -gamma 0 0 + log_k 0.548 + delta_h 16 kJ + -gamma 0 0 # Id: 8002701 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 1.00 25.0 Na+ + F- = NaF - log_k -0.2 - delta_h 12 kJ - -gamma 0 0 + log_k -0.2 + delta_h 12 kJ + -gamma 0 0 # Id: 5002700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Sn(OH)2 + 2H+ + Cl- = SnCl+ + 2H2O - log_k 8.734 - delta_h 0 kJ - -gamma 0 0 +Sn(OH)2 + 2 H+ + Cl- = SnCl+ + 2 H2O + log_k 8.734 + delta_h 0 kJ + -gamma 0 0 # Id: 7901801 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Sn(OH)2 + 2H+ + 2Cl- = SnCl2 + 2H2O - log_k 9.524 - delta_h 0 kJ - -gamma 0 0 +Sn(OH)2 + 2 H+ + 2 Cl- = SnCl2 + 2 H2O + log_k 9.524 + delta_h 0 kJ + -gamma 0 0 # Id: 7901802 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Sn(OH)2 + 2H+ + 3Cl- = SnCl3- + 2H2O - log_k 8.3505 - delta_h 0 kJ - -gamma 0 0 +Sn(OH)2 + 2 H+ + 3 Cl- = SnCl3- + 2 H2O + log_k 8.3505 + delta_h 0 kJ + -gamma 0 0 # Id: 7901803 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 2.00 25.0 Pb+2 + Cl- = PbCl+ - log_k 1.55 - delta_h 8.7 kJ - -gamma 0 0 + log_k 1.55 + delta_h 8.7 kJ + -gamma 0 0 # Id: 6001800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Pb+2 + 2Cl- = PbCl2 - log_k 2.2 - delta_h 12 kJ - -gamma 0 0 +Pb+2 + 2 Cl- = PbCl2 + log_k 2.2 + delta_h 12 kJ + -gamma 0 0 # Id: 6001801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Pb+2 + 3Cl- = PbCl3- - log_k 1.8 - delta_h 4 kJ - -gamma 0 0 +Pb+2 + 3 Cl- = PbCl3- + log_k 1.8 + delta_h 4 kJ + -gamma 0 0 # Id: 6001802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Pb+2 + 4Cl- = PbCl4-2 - log_k 1.46 - delta_h 14.7695 kJ - -gamma 0 0 +Pb+2 + 4 Cl- = PbCl4-2 + log_k 1.46 + delta_h 14.7695 kJ + -gamma 0 0 # Id: 6001803 - # log K source: SCD3.02 (1984 SEa) - # Delta H source: MTQ3.11 + # log K source: SCD3.02 (1984 SEa) + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Tl+ + Cl- = TlCl - log_k 0.51 - delta_h -6.2 kJ - -gamma 0 0 + log_k 0.51 + delta_h -6.2 kJ + -gamma 0 0 # Id: 8701800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Tl+ + 2Cl- = TlCl2- - log_k 0.28 - delta_h 0 kJ - -gamma 0 0 +Tl+ + 2 Cl- = TlCl2- + log_k 0.28 + delta_h 0 kJ + -gamma 0 0 # Id: 8701801 - # log K source: SCD3.02 (1992 RAb) - # Delta H source: MTQ3.11 + # log K source: SCD3.02 (1992 RAb) + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Tl(OH)3 + 3H+ + Cl- = TlCl+2 + 3H2O - log_k 11.011 - delta_h 0 kJ - -gamma 0 0 +Tl(OH)3 + 3 H+ + Cl- = TlCl+2 + 3 H2O + log_k 11.011 + delta_h 0 kJ + -gamma 0 0 # Id: 8711800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Tl(OH)3 + 3H+ + 2Cl- = TlCl2+ + 3H2O - log_k 16.771 - delta_h 0 kJ - -gamma 0 0 +Tl(OH)3 + 3 H+ + 2 Cl- = TlCl2+ + 3 H2O + log_k 16.771 + delta_h 0 kJ + -gamma 0 0 # Id: 8711801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Tl(OH)3 + 3H+ + 3Cl- = TlCl3 + 3H2O - log_k 19.791 - delta_h 0 kJ - -gamma 0 0 +Tl(OH)3 + 3 H+ + 3 Cl- = TlCl3 + 3 H2O + log_k 19.791 + delta_h 0 kJ + -gamma 0 0 # Id: 8711802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Tl(OH)3 + 3H+ + 4Cl- = TlCl4- + 3H2O - log_k 21.591 - delta_h 0 kJ - -gamma 0 0 +Tl(OH)3 + 3 H+ + 4 Cl- = TlCl4- + 3 H2O + log_k 21.591 + delta_h 0 kJ + -gamma 0 0 # Id: 8711803 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Tl(OH)3 + Cl- + 2H+ = TlOHCl+ + 2H2O - log_k 10.629 - delta_h 0 kJ - -gamma 0 0 +Tl(OH)3 + Cl- + 2 H+ = TlOHCl+ + 2 H2O + log_k 10.629 + delta_h 0 kJ + -gamma 0 0 # Id: 8711804 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Zn+2 + Cl- = ZnCl+ - log_k 0.4 - delta_h 5.4 kJ - -gamma 4 0 + log_k 0.4 + delta_h 5.4 kJ + -gamma 4 0 # Id: 9501800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Zn+2 + 2Cl- = ZnCl2 - log_k 0.6 - delta_h 37 kJ - -gamma 0 0 +Zn+2 + 2 Cl- = ZnCl2 + log_k 0.6 + delta_h 37 kJ + -gamma 0 0 # Id: 9501801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Zn+2 + 3Cl- = ZnCl3- - log_k 0.5 - delta_h 39.999 kJ - -gamma 4 0 +Zn+2 + 3 Cl- = ZnCl3- + log_k 0.5 + delta_h 39.999 kJ + -gamma 4 0 # Id: 9501802 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Zn+2 + 4Cl- = ZnCl4-2 - log_k 0.199 - delta_h 45.8566 kJ - -gamma 5 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + 4 Cl- = ZnCl4-2 + log_k 0.199 + delta_h 45.8566 kJ + -gamma 5 0 # Id: 9501803 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Zn+2 + H2O + Cl- = ZnOHCl + H+ - log_k -7.48 - delta_h 0 kJ - -gamma 0 0 + log_k -7.48 + delta_h 0 kJ + -gamma 0 0 # Id: 9501804 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Cd+2 + Cl- = CdCl+ - log_k 1.98 - delta_h 1 kJ - -gamma 0 0 + log_k 1.98 + delta_h 1 kJ + -gamma 0 0 # Id: 1601800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Cd+2 + 2Cl- = CdCl2 - log_k 2.6 - delta_h 3 kJ - -gamma 0 0 +Cd+2 + 2 Cl- = CdCl2 + log_k 2.6 + delta_h 3 kJ + -gamma 0 0 # Id: 1601801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Cd+2 + 3Cl- = CdCl3- - log_k 2.4 - delta_h 10 kJ - -gamma 0 0 +Cd+2 + 3 Cl- = CdCl3- + log_k 2.4 + delta_h 10 kJ + -gamma 0 0 # Id: 1601802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Cd+2 + H2O + Cl- = CdOHCl + H+ - log_k -7.404 - delta_h 18.2213 kJ - -gamma 0 0 + log_k -7.404 + delta_h 18.2213 kJ + -gamma 0 0 # Id: 1601803 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Hg(OH)2 + 2H+ + Cl- = HgCl+ + 2H2O - log_k 13.494 - delta_h -62.72 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Hg(OH)2 + 2 H+ + Cl- = HgCl+ + 2 H2O + log_k 13.494 + delta_h -62.72 kJ + -gamma 0 0 # Id: 3611800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + 2Cl- = HgCl2 + 2H2O - log_k 20.194 - delta_h -92.42 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + 2 Cl- = HgCl2 + 2 H2O + log_k 20.194 + delta_h -92.42 kJ + -gamma 0 0 # Id: 3611801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + 3Cl- = HgCl3- + 2H2O - log_k 21.194 - delta_h -94.02 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + 3 Cl- = HgCl3- + 2 H2O + log_k 21.194 + delta_h -94.02 kJ + -gamma 0 0 # Id: 3611802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + 4Cl- = HgCl4-2 + 2H2O - log_k 21.794 - delta_h -100.72 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + 4 Cl- = HgCl4-2 + 2 H2O + log_k 21.794 + delta_h -100.72 kJ + -gamma 0 0 # Id: 3611803 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Hg(OH)2 + Cl- + I- + 2H+ = HgClI + 2H2O - log_k 25.532 - delta_h -135.3 kJ - -gamma 0 0 +Hg(OH)2 + Cl- + I- + 2 H+ = HgClI + 2 H2O + log_k 25.532 + delta_h -135.3 kJ + -gamma 0 0 # Id: 3611804 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Hg(OH)2 + H+ + Cl- = HgClOH + H2O - log_k 10.444 - delta_h -42.72 kJ - -gamma 0 0 + log_k 10.444 + delta_h -42.72 kJ + -gamma 0 0 # Id: 3611805 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 1.00 25.0 Cu+2 + Cl- = CuCl+ - log_k 0.2 - delta_h 8.3 kJ - -gamma 4 0 + log_k 0.2 + delta_h 8.3 kJ + -gamma 4 0 # Id: 2311800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Cu+2 + 2Cl- = CuCl2 - log_k -0.26 - delta_h 44.183 kJ - -gamma 0 0 +Cu+2 + 2 Cl- = CuCl2 + log_k -0.26 + delta_h 44.183 kJ + -gamma 0 0 # Id: 2311801 - # log K source: SCD3.02 (1989 IPa) - # Delta H source: MTQ3.11 + # log K source: SCD3.02 (1989 IPa) + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Cu+2 + 3Cl- = CuCl3- - log_k -2.29 - delta_h 57.279 kJ - -gamma 4 0 +Cu+2 + 3 Cl- = CuCl3- + log_k -2.29 + delta_h 57.279 kJ + -gamma 4 0 # Id: 2311802 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cu+2 + 4Cl- = CuCl4-2 - log_k -4.59 - delta_h 32.5515 kJ - -gamma 5 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cu+2 + 4 Cl- = CuCl4-2 + log_k -4.59 + delta_h 32.5515 kJ + -gamma 5 0 # Id: 2311803 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cu+ + 2Cl- = CuCl2- - log_k 5.42 - delta_h -1.7573 kJ - -gamma 4 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cu+ + 2 Cl- = CuCl2- + log_k 5.42 + delta_h -1.7573 kJ + -gamma 4 0 # Id: 2301800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Cu+ + 3Cl- = CuCl3-2 - log_k 4.75 - delta_h 1.0878 kJ - -gamma 5 0 +Cu+ + 3 Cl- = CuCl3-2 + log_k 4.75 + delta_h 1.0878 kJ + -gamma 5 0 # Id: 2301801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Cu+ + Cl- = CuCl - log_k 3.1 - delta_h 0 kJ - -gamma 0 0 + log_k 3.1 + delta_h 0 kJ + -gamma 0 0 # Id: 2301802 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Ag+ + Cl- = AgCl - log_k 3.31 - delta_h -12 kJ - -gamma 0 0 + log_k 3.31 + delta_h -12 kJ + -gamma 0 0 # Id: 201800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Ag+ + 2Cl- = AgCl2- - log_k 5.25 - delta_h -16 kJ - -gamma 0 0 +Ag+ + 2 Cl- = AgCl2- + log_k 5.25 + delta_h -16 kJ + -gamma 0 0 # Id: 201801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Ag+ + 3Cl- = AgCl3-2 - log_k 5.2 - delta_h 0 kJ - -gamma 0 0 +Ag+ + 3 Cl- = AgCl3-2 + log_k 5.2 + delta_h 0 kJ + -gamma 0 0 # Id: 201802 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Ag+ + 4Cl- = AgCl4-3 - log_k 5.51 - delta_h 0 kJ - -gamma 0 0 +Ag+ + 4 Cl- = AgCl4-3 + log_k 5.51 + delta_h 0 kJ + -gamma 0 0 # Id: 201803 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Ni+2 + Cl- = NiCl+ - log_k 0.408 - delta_h 2 kJ - -gamma 0 0 + log_k 0.408 + delta_h 2 kJ + -gamma 0 0 # Id: 5401800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 1.00 25.0 -Ni+2 + 2Cl- = NiCl2 - log_k -1.89 - delta_h 0 kJ - -gamma 0 0 +Ni+2 + 2 Cl- = NiCl2 + log_k -1.89 + delta_h 0 kJ + -gamma 0 0 # Id: 5401801 - # log K source: SCD3.02 (1989 IPa) - # Delta H source: MTQ3.11 + # log K source: SCD3.02 (1989 IPa) + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Co+2 + Cl- = CoCl+ - log_k 0.539 - delta_h 2 kJ - -gamma 0 0 + log_k 0.539 + delta_h 2 kJ + -gamma 0 0 # Id: 2001800 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.50 25.0 Co+3 + Cl- = CoCl+2 - log_k 2.3085 - delta_h 16 kJ - -gamma 0 0 + log_k 2.3085 + delta_h 16 kJ + -gamma 0 0 # Id: 2011800 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.50 25.0 Fe+3 + Cl- = FeCl+2 - log_k 1.48 - delta_h 23 kJ - -gamma 5 0 + log_k 1.48 + delta_h 23 kJ + -gamma 5 0 # Id: 2811800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Fe+3 + 2Cl- = FeCl2+ - log_k 2.13 - delta_h 0 kJ - -gamma 5 0 +Fe+3 + 2 Cl- = FeCl2+ + log_k 2.13 + delta_h 0 kJ + -gamma 5 0 # Id: 2811801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Fe+3 + 3Cl- = FeCl3 - log_k 1.13 - delta_h 0 kJ - -gamma 0 0 +Fe+3 + 3 Cl- = FeCl3 + log_k 1.13 + delta_h 0 kJ + -gamma 0 0 # Id: 2811802 - # log K source: Nord90 - # Delta H source: MTQ3.11 + # log K source: Nord90 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Mn+2 + Cl- = MnCl+ - log_k 0.1 - delta_h 0 kJ - -gamma 5 0 + log_k 0.1 + delta_h 0 kJ + -gamma 5 0 # Id: 4701800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 20.0 -Mn+2 + 2Cl- = MnCl2 - log_k 0.25 - delta_h 0 kJ - -gamma 0 0 +Mn+2 + 2 Cl- = MnCl2 + log_k 0.25 + delta_h 0 kJ + -gamma 0 0 # Id: 4701801 - # log K source: Nord90 - # Delta H source: MTQ3.11 + # log K source: Nord90 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Mn+2 + 3Cl- = MnCl3- - log_k -0.31 - delta_h 0 kJ - -gamma 5 0 +Mn+2 + 3 Cl- = MnCl3- + log_k -0.31 + delta_h 0 kJ + -gamma 5 0 # Id: 4701802 - # log K source: Nord90 - # Delta H source: MTQ3.11 + # log K source: Nord90 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Cr(OH)2+ + 2H+ + Cl- = CrCl+2 + 2H2O - log_k 9.6808 - delta_h -103.62 kJ - -gamma 0 0 +Cr(OH)2+ + 2 H+ + Cl- = CrCl+2 + 2 H2O + log_k 9.6808 + delta_h -103.62 kJ + -gamma 0 0 # Id: 2111800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 1.00 25.0 -Cr(OH)2+ + 2Cl- + 2H+ = CrCl2+ + 2H2O - log_k 8.658 - delta_h -39.2208 kJ - -gamma 0 0 +Cr(OH)2+ + 2 Cl- + 2 H+ = CrCl2+ + 2 H2O + log_k 8.658 + delta_h -39.2208 kJ + -gamma 0 0 # Id: 2111801 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cr(OH)2+ + 2Cl- + H+ = CrOHCl2 + H2O - log_k 2.9627 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cr(OH)2+ + 2 Cl- + H+ = CrOHCl2 + H2O + log_k 2.9627 + delta_h 0 kJ + -gamma 0 0 # Id: 2111802 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: VO+2 + Cl- = VOCl+ - log_k 0.448 - delta_h 0 kJ - -gamma 0 0 + log_k 0.448 + delta_h 0 kJ + -gamma 0 0 # Id: 9021800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 20.0 U+4 + Cl- = UCl+3 - log_k 1.7 - delta_h -20 kJ - -gamma 0 0 + log_k 1.7 + delta_h -20 kJ + -gamma 0 0 # Id: 8911800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 UO2+2 + Cl- = UO2Cl+ - log_k 0.21 - delta_h 16 kJ - -gamma 0 0 + log_k 0.21 + delta_h 16 kJ + -gamma 0 0 # Id: 8931800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Be+2 + Cl- = BeCl+ - log_k 0.2009 - delta_h 0 kJ - -gamma 5 0 + log_k 0.2009 + delta_h 0 kJ + -gamma 5 0 # Id: 1101801 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.70 20.0 -Sn(OH)2 + 2H+ + Br- = SnBr+ + 2H2O - log_k 8.254 - delta_h 0 kJ - -gamma 0 0 +Sn(OH)2 + 2 H+ + Br- = SnBr+ + 2 H2O + log_k 8.254 + delta_h 0 kJ + -gamma 0 0 # Id: 7901301 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Sn(OH)2 + 2H+ + 2Br- = SnBr2 + 2H2O - log_k 8.794 - delta_h 0 kJ - -gamma 0 0 +Sn(OH)2 + 2 H+ + 2 Br- = SnBr2 + 2 H2O + log_k 8.794 + delta_h 0 kJ + -gamma 0 0 # Id: 7901302 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Sn(OH)2 + 2H+ + 3Br- = SnBr3- + 2H2O - log_k 7.48 - delta_h 0 kJ - -gamma 0 0 +Sn(OH)2 + 2 H+ + 3 Br- = SnBr3- + 2 H2O + log_k 7.48 + delta_h 0 kJ + -gamma 0 0 # Id: 7901303 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 3.00 25.0 Pb+2 + Br- = PbBr+ - log_k 1.7 - delta_h 8 kJ - -gamma 0 0 + log_k 1.7 + delta_h 8 kJ + -gamma 0 0 # Id: 6001300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Pb+2 + 2Br- = PbBr2 - log_k 2.6 - delta_h -4 kJ - -gamma 0 0 +Pb+2 + 2 Br- = PbBr2 + log_k 2.6 + delta_h -4 kJ + -gamma 0 0 # Id: 6001301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Tl+ + Br- = TlBr - log_k 0.91 - delta_h -12 kJ - -gamma 0 0 + log_k 0.91 + delta_h -12 kJ + -gamma 0 0 # Id: 8701300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Tl+ + 2Br- = TlBr2- - log_k -0.384 - delta_h 12.36 kJ - -gamma 0 0 +Tl+ + 2 Br- = TlBr2- + log_k -0.384 + delta_h 12.36 kJ + -gamma 0 0 # Id: 8701301 - # log K source: NIST46.3 - # Delta H source: NIST2.1.1 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 #T and ionic strength: 4.00 25.0 Tl+ + Br- + Cl- = TlBrCl- - log_k 0.8165 - delta_h 0 kJ - -gamma 0 0 + log_k 0.8165 + delta_h 0 kJ + -gamma 0 0 # Id: 8701302 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Tl+ + I- + Br- = TlIBr- - log_k 2.185 - delta_h 0 kJ - -gamma 0 0 + log_k 2.185 + delta_h 0 kJ + -gamma 0 0 # Id: 8703802 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Tl(OH)3 + 3H+ + Br- = TlBr+2 + 3H2O - log_k 12.803 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl(OH)3 + 3 H+ + Br- = TlBr+2 + 3 H2O + log_k 12.803 + delta_h 0 kJ + -gamma 0 0 # Id: 8711300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -Tl(OH)3 + 3H+ + 2Br- = TlBr2+ + 3H2O - log_k 20.711 - delta_h 0 kJ - -gamma 0 0 +Tl(OH)3 + 3 H+ + 2 Br- = TlBr2+ + 3 H2O + log_k 20.711 + delta_h 0 kJ + -gamma 0 0 # Id: 8711301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -Tl(OH)3 + 3Br- + 3H+ = TlBr3 + 3H2O - log_k 27.0244 - delta_h 0 kJ - -gamma 0 0 +Tl(OH)3 + 3 Br- + 3 H+ = TlBr3 + 3 H2O + log_k 27.0244 + delta_h 0 kJ + -gamma 0 0 # Id: 8711302 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Tl(OH)3 + 4Br- + 3H+ = TlBr4- + 3H2O - log_k 31.1533 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl(OH)3 + 4 Br- + 3 H+ = TlBr4- + 3 H2O + log_k 31.1533 + delta_h 0 kJ + -gamma 0 0 # Id: 8711303 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Zn+2 + Br- = ZnBr+ - log_k -0.07 - delta_h 1 kJ - -gamma 0 0 + log_k -0.07 + delta_h 1 kJ + -gamma 0 0 # Id: 9501300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Zn+2 + 2Br- = ZnBr2 - log_k -0.98 - delta_h 0 kJ - -gamma 0 0 +Zn+2 + 2 Br- = ZnBr2 + log_k -0.98 + delta_h 0 kJ + -gamma 0 0 # Id: 9501301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Cd+2 + Br- = CdBr+ - log_k 2.15 - delta_h -3 kJ - -gamma 0 0 + log_k 2.15 + delta_h -3 kJ + -gamma 0 0 # Id: 1601300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Cd+2 + 2Br- = CdBr2 - log_k 3 - delta_h -3 kJ - -gamma 0 0 +Cd+2 + 2 Br- = CdBr2 + log_k 3 + delta_h -3 kJ + -gamma 0 0 # Id: 1601301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + Br- = HgBr+ + 2H2O - log_k 15.803 - delta_h -81.92 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + Br- = HgBr+ + 2 H2O + log_k 15.803 + delta_h -81.92 kJ + -gamma 0 0 # Id: 3611301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.50 25.0 -Hg(OH)2 + 2H+ + 2Br- = HgBr2 + 2H2O - log_k 24.2725 - delta_h -127.12 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + 2 Br- = HgBr2 + 2 H2O + log_k 24.2725 + delta_h -127.12 kJ + -gamma 0 0 # Id: 3611302 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.50 25.0 -Hg(OH)2 + 2H+ + 3Br- = HgBr3- + 2H2O - log_k 26.7025 - delta_h -138.82 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + 3 Br- = HgBr3- + 2 H2O + log_k 26.7025 + delta_h -138.82 kJ + -gamma 0 0 # Id: 3611303 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.50 25.0 -Hg(OH)2 + 2H+ + 4Br- = HgBr4-2 + 2H2O - log_k 27.933 - delta_h -153.72 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + 4 Br- = HgBr4-2 + 2 H2O + log_k 27.933 + delta_h -153.72 kJ + -gamma 0 0 # Id: 3611304 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.50 25.0 -Hg(OH)2 + Br- + Cl- + 2H+ = HgBrCl + 2H2O - log_k 22.1811 - delta_h -113.77 kJ - -gamma 0 0 +Hg(OH)2 + Br- + Cl- + 2 H+ = HgBrCl + 2 H2O + log_k 22.1811 + delta_h -113.77 kJ + -gamma 0 0 # Id: 3611305 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Hg(OH)2 + Br- + I- + 2H+ = HgBrI + 2H2O - log_k 27.3133 - delta_h -151.27 kJ - -gamma 0 0 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Hg(OH)2 + Br- + I- + 2 H+ = HgBrI + 2 H2O + log_k 27.3133 + delta_h -151.27 kJ + -gamma 0 0 # Id: 3611306 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Hg(OH)2 + Br- + 3I- + 2H+ = HgBrI3-2 + 2H2O - log_k 34.2135 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Hg(OH)2 + Br- + 3 I- + 2 H+ = HgBrI3-2 + 2 H2O + log_k 34.2135 + delta_h 0 kJ + -gamma 0 0 # Id: 3611307 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Hg(OH)2 + 2Br- + 2I- + 2H+ = HgBr2I2-2 + 2H2O - log_k 32.3994 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Hg(OH)2 + 2 Br- + 2 I- + 2 H+ = HgBr2I2-2 + 2 H2O + log_k 32.3994 + delta_h 0 kJ + -gamma 0 0 # Id: 3611308 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Hg(OH)2 + 3Br- + I- + 2H+ = HgBr3I-2 + 2H2O - log_k 30.1528 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Hg(OH)2 + 3 Br- + I- + 2 H+ = HgBr3I-2 + 2 H2O + log_k 30.1528 + delta_h 0 kJ + -gamma 0 0 # Id: 3611309 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Hg(OH)2 + H+ + Br- = HgBrOH + H2O - log_k 12.433 - delta_h 0 kJ - -gamma 0 0 + log_k 12.433 + delta_h 0 kJ + -gamma 0 0 # Id: 3613301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.50 25.0 Ag+ + Br- = AgBr - log_k 4.6 - delta_h 0 kJ - -gamma 0 0 + log_k 4.6 + delta_h 0 kJ + -gamma 0 0 # Id: 201300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Ag+ + 2Br- = AgBr2- - log_k 7.5 - delta_h 0 kJ - -gamma 0 0 +Ag+ + 2 Br- = AgBr2- + log_k 7.5 + delta_h 0 kJ + -gamma 0 0 # Id: 201301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Ag+ + 3Br- = AgBr3-2 - log_k 8.1 - delta_h 0 kJ - -gamma 0 0 +Ag+ + 3 Br- = AgBr3-2 + log_k 8.1 + delta_h 0 kJ + -gamma 0 0 # Id: 201302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Ni+2 + Br- = NiBr+ - log_k 0.5 - delta_h 0 kJ - -gamma 0 0 + log_k 0.5 + delta_h 0 kJ + -gamma 0 0 # Id: 5401300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cr(OH)2+ + Br- + 2H+ = CrBr+2 + 2H2O - log_k 7.5519 - delta_h -46.9068 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cr(OH)2+ + Br- + 2 H+ = CrBr+2 + 2 H2O + log_k 7.5519 + delta_h -46.9068 kJ + -gamma 0 0 # Id: 2111300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Be+2 + Br- = BeBr+ - log_k 0.1009 - delta_h 0 kJ - -gamma 5 0 + log_k 0.1009 + delta_h 0 kJ + -gamma 5 0 # Id: 1101301 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.70 20.0 Pb+2 + I- = PbI+ - log_k 2 - delta_h 0 kJ - -gamma 0 0 + log_k 2 + delta_h 0 kJ + -gamma 0 0 # Id: 6003800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Pb+2 + 2I- = PbI2 - log_k 3.2 - delta_h 0 kJ - -gamma 0 0 +Pb+2 + 2 I- = PbI2 + log_k 3.2 + delta_h 0 kJ + -gamma 0 0 # Id: 6003801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Tl+ + I- = TlI - log_k 1.4279 - delta_h 0 kJ - -gamma 0 0 + log_k 1.4279 + delta_h 0 kJ + -gamma 0 0 # Id: 8703800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Tl+ + 2I- = TlI2- - log_k 1.8588 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl+ + 2 I- = TlI2- + log_k 1.8588 + delta_h 0 kJ + -gamma 0 0 # Id: 8703801 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Tl(OH)3 + 4I- + 3H+ = TlI4- + 3H2O - log_k 34.7596 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Tl(OH)3 + 4 I- + 3 H+ = TlI4- + 3 H2O + log_k 34.7596 + delta_h 0 kJ + -gamma 0 0 # Id: 8713800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Zn+2 + I- = ZnI+ - log_k -2.0427 - delta_h -4 kJ - -gamma 0 0 + log_k -2.0427 + delta_h -4 kJ + -gamma 0 0 # Id: 9503800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 3.00 25.0 -Zn+2 + 2I- = ZnI2 - log_k -1.69 - delta_h 0 kJ - -gamma 0 0 +Zn+2 + 2 I- = ZnI2 + log_k -1.69 + delta_h 0 kJ + -gamma 0 0 # Id: 9503801 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Cd+2 + I- = CdI+ - log_k 2.28 - delta_h -9.6 kJ - -gamma 0 0 + log_k 2.28 + delta_h -9.6 kJ + -gamma 0 0 # Id: 1603800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Cd+2 + 2I- = CdI2 - log_k 3.92 - delta_h -12 kJ - -gamma 0 0 +Cd+2 + 2 I- = CdI2 + log_k 3.92 + delta_h -12 kJ + -gamma 0 0 # Id: 1603801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + I- = HgI+ + 2H2O - log_k 19.603 - delta_h -111.22 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + I- = HgI+ + 2 H2O + log_k 19.603 + delta_h -111.22 kJ + -gamma 0 0 # Id: 3613801 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.50 25.0 -Hg(OH)2 + 2H+ + 2I- = HgI2 + 2H2O - log_k 30.8225 - delta_h -182.72 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + 2 I- = HgI2 + 2 H2O + log_k 30.8225 + delta_h -182.72 kJ + -gamma 0 0 # Id: 3613802 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.50 25.0 -Hg(OH)2 + 2H+ + 3I- = HgI3- + 2H2O - log_k 34.6025 - delta_h -194.22 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + 3 I- = HgI3- + 2 H2O + log_k 34.6025 + delta_h -194.22 kJ + -gamma 0 0 # Id: 3613803 - # log K source: NIST46.4 - # Delta H source: NIST2.1.1 + # log K source: NIST46.4 + # Delta H source: NIST2.1.1 #T and ionic strength: 0.50 25.0 -Hg(OH)2 + 2H+ + 4I- = HgI4-2 + 2H2O - log_k 36.533 - delta_h -220.72 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + 4 I- = HgI4-2 + 2 H2O + log_k 36.533 + delta_h -220.72 kJ + -gamma 0 0 # Id: 3613804 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.50 25.0 Ag+ + I- = AgI - log_k 6.6 - delta_h 0 kJ - -gamma 0 0 + log_k 6.6 + delta_h 0 kJ + -gamma 0 0 # Id: 203800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 18.0 -Ag+ + 2I- = AgI2- - log_k 11.7 - delta_h 0 kJ - -gamma 0 0 +Ag+ + 2 I- = AgI2- + log_k 11.7 + delta_h 0 kJ + -gamma 0 0 # Id: 203801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 18.0 -Ag+ + 3I- = AgI3-2 - log_k 12.6 - delta_h -122 kJ - -gamma 0 0 +Ag+ + 3 I- = AgI3-2 + log_k 12.6 + delta_h -122 kJ + -gamma 0 0 # Id: 203802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Ag+ + 4I- = AgI4-3 - log_k 14.229 - delta_h 0 kJ - -gamma 0 0 +Ag+ + 4 I- = AgI4-3 + log_k 14.229 + delta_h 0 kJ + -gamma 0 0 # Id: 203803 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 2.00 25.0 -Cr(OH)2+ + I- + 2H+ = CrI+2 + 2H2O - log_k 4.8289 - delta_h 0 kJ - -gamma 0 0 +Cr(OH)2+ + I- + 2 H+ = CrI+2 + 2 H2O + log_k 4.8289 + delta_h 0 kJ + -gamma 0 0 # Id: 2113800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: H+ + HS- = H2S - log_k 7.02 - delta_h -22 kJ - -gamma 0 0 + log_k 7.02 + delta_h -22 kJ + -gamma 0 0 # Id: 3307300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Pb+2 + 2HS- = Pb(HS)2 - log_k 15.27 - delta_h 0 kJ - -gamma 0 0 +Pb+2 + 2 HS- = Pb(HS)2 + log_k 15.27 + delta_h 0 kJ + -gamma 0 0 # Id: 6007300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Pb+2 + 3HS- = Pb(HS)3- - log_k 16.57 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Pb+2 + 3 HS- = Pb(HS)3- + log_k 16.57 + delta_h 0 kJ + -gamma 0 0 # Id: 6007301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Tl+ + HS- = TlHS - log_k 2.474 - delta_h 0 kJ - -gamma 0 0 + log_k 2.474 + delta_h 0 kJ + -gamma 0 0 # Id: 8707300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -2Tl+ + HS- = Tl2HS+ - log_k 5.974 - delta_h 0 kJ - -gamma 0 0 +2 Tl+ + HS- = Tl2HS+ + log_k 5.974 + delta_h 0 kJ + -gamma 0 0 # Id: 8707301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -2Tl+ + 3HS- + H2O = Tl2OH(HS)3-2 + H+ - log_k 1.0044 - delta_h 0 kJ - -gamma 0 0 +2 Tl+ + 3 HS- + H2O = Tl2OH(HS)3-2 + H+ + log_k 1.0044 + delta_h 0 kJ + -gamma 0 0 # Id: 8707302 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -2Tl+ + 2HS- + 2H2O = Tl2(OH)2(HS)2-2 + 2H+ - log_k -11.0681 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +2 Tl+ + 2 HS- + 2 H2O = Tl2(OH)2(HS)2-2 + 2 H+ + log_k -11.0681 + delta_h 0 kJ + -gamma 0 0 # Id: 8707303 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Zn+2 + 2HS- = Zn(HS)2 - log_k 12.82 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + 2 HS- = Zn(HS)2 + log_k 12.82 + delta_h 0 kJ + -gamma 0 0 # Id: 9507300 - # log K source: DHa1993 - # Delta H source: MTQ3.11 + # log K source: DHa1993 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Zn+2 + 3HS- = Zn(HS)3- - log_k 16.1 - delta_h 0 kJ - -gamma 0 0 +Zn+2 + 3 HS- = Zn(HS)3- + log_k 16.1 + delta_h 0 kJ + -gamma 0 0 # Id: 9507301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Zn+2 + 3HS- = ZnS(HS)2-2 + H+ - log_k 6.12 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Zn+2 + 3 HS- = ZnS(HS)2-2 + H+ + log_k 6.12 + delta_h 0 kJ + -gamma 0 0 # Id: 9507302 - # log K source: DHa1993 - # Delta H source: MTQ3.11 + # log K source: DHa1993 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Zn+2 + 2HS- + 2HS- = Zn(HS)4-2 - log_k 14.64 - delta_h 0 kJ - -gamma 0 0 +Zn+2 + 2 HS- + 2 HS- = Zn(HS)4-2 + log_k 14.64 + delta_h 0 kJ + -gamma 0 0 # Id: 9507303 - # log K source: DHa1993 - # Delta H source: MTQ3.11 + # log K source: DHa1993 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Zn+2 + 2HS- = ZnS(HS)- + H+ - log_k 6.81 - delta_h 0 kJ - -gamma 0 0 +Zn+2 + 2 HS- = ZnS(HS)- + H+ + log_k 6.81 + delta_h 0 kJ + -gamma 0 0 # Id: 9507304 - # log K source: DHa1993 - # Delta H source: MTQ3.11 + # log K source: DHa1993 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Cd+2 + HS- = CdHS+ - log_k 8.008 - delta_h 0 kJ - -gamma 0 0 + log_k 8.008 + delta_h 0 kJ + -gamma 0 0 # Id: 1607300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -Cd+2 + 2HS- = Cd(HS)2 - log_k 15.212 - delta_h 0 kJ - -gamma 0 0 +Cd+2 + 2 HS- = Cd(HS)2 + log_k 15.212 + delta_h 0 kJ + -gamma 0 0 # Id: 1607301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -Cd+2 + 3HS- = Cd(HS)3- - log_k 17.112 - delta_h 0 kJ - -gamma 0 0 +Cd+2 + 3 HS- = Cd(HS)3- + log_k 17.112 + delta_h 0 kJ + -gamma 0 0 # Id: 1607302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -Cd+2 + 4HS- = Cd(HS)4-2 - log_k 19.308 - delta_h 0 kJ - -gamma 0 0 +Cd+2 + 4 HS- = Cd(HS)4-2 + log_k 19.308 + delta_h 0 kJ + -gamma 0 0 # Id: 1607303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -Hg(OH)2 + 2HS- = HgS2-2 + 2H2O - log_k 29.414 - delta_h 0 kJ - -gamma 0 0 +Hg(OH)2 + 2 HS- = HgS2-2 + 2 H2O + log_k 29.414 + delta_h 0 kJ + -gamma 0 0 # Id: 3617300 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 20.0 -Hg(OH)2 + 2H+ + 2HS- = Hg(HS)2 + 2H2O - log_k 44.516 - delta_h 0 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + 2 HS- = Hg(HS)2 + 2 H2O + log_k 44.516 + delta_h 0 kJ + -gamma 0 0 # Id: 3617301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 20.0 -Hg(OH)2 + H+ + 2HS- = HgHS2- + 2H2O - log_k 38.122 - delta_h 0 kJ - -gamma 0 0 +Hg(OH)2 + H+ + 2 HS- = HgHS2- + 2 H2O + log_k 38.122 + delta_h 0 kJ + -gamma 0 0 # Id: 3617302 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 20.0 -Cu+2 + 3HS- = Cu(HS)3- - log_k 25.899 - delta_h 0 kJ - -gamma 0 0 +Cu+2 + 3 HS- = Cu(HS)3- + log_k 25.899 + delta_h 0 kJ + -gamma 0 0 # Id: 2317300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Ag+ + HS- = AgHS - log_k 13.8145 - delta_h 0 kJ - -gamma 0 0 + log_k 13.8145 + delta_h 0 kJ + -gamma 0 0 # Id: 207300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.10 20.0 -Ag+ + 2HS- = Ag(HS)2- - log_k 17.9145 - delta_h 0 kJ - -gamma 0 0 +Ag+ + 2 HS- = Ag(HS)2- + log_k 17.9145 + delta_h 0 kJ + -gamma 0 0 # Id: 207301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.10 20.0 -Fe+2 + 2HS- = Fe(HS)2 - log_k 8.95 - delta_h 0 kJ - -gamma 0 0 +Fe+2 + 2 HS- = Fe(HS)2 + log_k 8.95 + delta_h 0 kJ + -gamma 0 0 # Id: 2807300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Fe+2 + 3HS- = Fe(HS)3- - log_k 10.987 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Fe+2 + 3 HS- = Fe(HS)3- + log_k 10.987 + delta_h 0 kJ + -gamma 0 0 # Id: 2807301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: HS- = S2-2 + H+ - log_k -11.7828 - delta_h 46.4 kJ - -gamma 0 0 + log_k -11.7828 + delta_h 46.4 kJ + -gamma 0 0 -no_check # Id: 7317300 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: HS- = S3-2 + H+ - log_k -10.7667 - delta_h 42.2 kJ - -gamma 0 0 + log_k -10.7667 + delta_h 42.2 kJ + -gamma 0 0 -no_check # Id: 7317301 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: HS- = S4-2 + H+ - log_k -9.9608 - delta_h 39.3 kJ - -gamma 0 0 + log_k -9.9608 + delta_h 39.3 kJ + -gamma 0 0 -no_check # Id: 7317302 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: HS- = S5-2 + H+ - log_k -9.3651 - delta_h 37.6 kJ - -gamma 0 0 + log_k -9.3651 + delta_h 37.6 kJ + -gamma 0 0 -no_check # Id: 7317303 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: HS- = S6-2 + H+ - log_k -9.881 - delta_h 0 kJ - -gamma 0 0 + log_k -9.881 + delta_h 0 kJ + -gamma 0 0 -no_check # Id: 7317304 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -2Sb(OH)3 + 4HS- + 2H+ = Sb2S4-2 + 6H2O - log_k 49.3886 - delta_h -321.78 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +2 Sb(OH)3 + 4 HS- + 2 H+ = Sb2S4-2 + 6 H2O + log_k 49.3886 + delta_h -321.78 kJ + -gamma 0 0 # Id: 7407300 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Cu+ + 2HS- = Cu(S4)2-3 + 2H+ - log_k 3.39 - delta_h 0 kJ - -gamma 23 0 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Cu+ + 2 HS- = Cu(S4)2-3 + 2 H+ + log_k 3.39 + delta_h 0 kJ + -gamma 23 0 -no_check # Id: 2307300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cu+ + 2HS- = CuS4S5-3 + 2H+ - log_k 2.66 - delta_h 0 kJ - -gamma 25 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cu+ + 2 HS- = CuS4S5-3 + 2 H+ + log_k 2.66 + delta_h 0 kJ + -gamma 25 0 -no_check # Id: 2307301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Ag+ + 2HS- = Ag(S4)2-3 + 2H+ - log_k 0.991 - delta_h 0 kJ - -gamma 22 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Ag+ + 2 HS- = Ag(S4)2-3 + 2 H+ + log_k 0.991 + delta_h 0 kJ + -gamma 22 0 -no_check # Id: 207302 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Ag+ + 2HS- = AgS4S5-3 + 2H+ - log_k 0.68 - delta_h 0 kJ - -gamma 24 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Ag+ + 2 HS- = AgS4S5-3 + 2 H+ + log_k 0.68 + delta_h 0 kJ + -gamma 24 0 -no_check # Id: 207303 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Ag+ + 2HS- = Ag(HS)S4-2 + H+ - log_k 10.431 - delta_h 0 kJ - -gamma 15 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Ag+ + 2 HS- = Ag(HS)S4-2 + H+ + log_k 10.431 + delta_h 0 kJ + -gamma 15 0 -no_check # Id: 207304 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: H+ + SO4-2 = HSO4- - log_k 1.99 - delta_h 22 kJ - -gamma 4.5 0 + log_k 1.99 + delta_h 22 kJ + -gamma 4.5 0 # Id: 3307320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 NH4+ + SO4-2 = NH4SO4- - log_k 1.03 - delta_h 0 kJ - -gamma 5 0 + log_k 1.03 + delta_h 0 kJ + -gamma 5 0 # Id: 4907320 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Pb+2 + SO4-2 = PbSO4 - log_k 2.69 - delta_h 0 kJ - -gamma 0 0 + log_k 2.69 + delta_h 0 kJ + -gamma 0 0 # Id: 6007320 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Pb+2 + 2SO4-2 = Pb(SO4)2-2 - log_k 3.47 - delta_h 0 kJ - -gamma 0 0 +Pb+2 + 2 SO4-2 = Pb(SO4)2-2 + log_k 3.47 + delta_h 0 kJ + -gamma 0 0 # Id: 6007321 - # log K source: SCD3.02 (1960 RKa) - # Delta H source: MTQ3.11 + # log K source: SCD3.02 (1960 RKa) + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Al+3 + SO4-2 = AlSO4+ - log_k 3.89 - delta_h 28 kJ - -gamma 4.5 0 + log_k 3.89 + delta_h 28 kJ + -gamma 4.5 0 # Id: 307320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Al+3 + 2SO4-2 = Al(SO4)2- - log_k 4.92 - delta_h 11.9 kJ - -gamma 4.5 0 +Al+3 + 2 SO4-2 = Al(SO4)2- + log_k 4.92 + delta_h 11.9 kJ + -gamma 4.5 0 # Id: 307321 - # log K source: Nord90 - # Delta H source: Nord90 + # log K source: Nord90 + # Delta H source: Nord90 #T and ionic strength: 0.00 25.0 Tl+ + SO4-2 = TlSO4- - log_k 1.37 - delta_h -0.8 kJ - -gamma 0 0 + log_k 1.37 + delta_h -0.8 kJ + -gamma 0 0 # Id: 8707320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Zn+2 + SO4-2 = ZnSO4 - log_k 2.34 - delta_h 6.2 kJ - -gamma 0 0 + log_k 2.34 + delta_h 6.2 kJ + -gamma 0 0 # Id: 9507320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Zn+2 + 2SO4-2 = Zn(SO4)2-2 - log_k 3.28 - delta_h 0 kJ - -gamma 0 0 +Zn+2 + 2 SO4-2 = Zn(SO4)2-2 + log_k 3.28 + delta_h 0 kJ + -gamma 0 0 # Id: 9507321 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Cd+2 + SO4-2 = CdSO4 - log_k 2.37 - delta_h 8.7 kJ - -gamma 0 0 + log_k 2.37 + delta_h 8.7 kJ + -gamma 0 0 # Id: 1607320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Cd+2 + 2SO4-2 = Cd(SO4)2-2 - log_k 3.5 - delta_h 0 kJ - -gamma 0 0 +Cd+2 + 2 SO4-2 = Cd(SO4)2-2 + log_k 3.5 + delta_h 0 kJ + -gamma 0 0 # Id: 1607321 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Hg(OH)2 + 2H+ + SO4-2 = HgSO4 + 2H2O - log_k 8.612 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Hg(OH)2 + 2 H+ + SO4-2 = HgSO4 + 2 H2O + log_k 8.612 + delta_h 0 kJ + -gamma 0 0 # Id: 3617320 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.50 25.0 Cu+2 + SO4-2 = CuSO4 - log_k 2.36 - delta_h 8.7 kJ - -gamma 0 0 + log_k 2.36 + delta_h 8.7 kJ + -gamma 0 0 # Id: 2317320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Ag+ + SO4-2 = AgSO4- - log_k 1.3 - delta_h 6.2 kJ - -gamma 0 0 + log_k 1.3 + delta_h 6.2 kJ + -gamma 0 0 # Id: 207320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Ni+2 + SO4-2 = NiSO4 - log_k 2.3 - delta_h 5.8 kJ - -gamma 0 0 + log_k 2.3 + delta_h 5.8 kJ + -gamma 0 0 # Id: 5407320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Ni+2 + 2SO4-2 = Ni(SO4)2-2 - log_k 0.82 - delta_h 0 kJ - -gamma 0 0 +Ni+2 + 2 SO4-2 = Ni(SO4)2-2 + log_k 0.82 + delta_h 0 kJ + -gamma 0 0 # Id: 5407321 - # log K source: SCD3.02 (1978 BLa) - # Delta H source: MTQ3.11 + # log K source: SCD3.02 (1978 BLa) + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Co+2 + SO4-2 = CoSO4 - log_k 2.3 - delta_h 6.2 kJ - -gamma 0 0 + log_k 2.3 + delta_h 6.2 kJ + -gamma 0 0 # Id: 2007320 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Fe+2 + SO4-2 = FeSO4 - log_k 2.39 - delta_h 8 kJ - -gamma 0 0 + log_k 2.39 + delta_h 8 kJ + -gamma 0 0 # Id: 2807320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Fe+3 + SO4-2 = FeSO4+ - log_k 4.05 - delta_h 25 kJ - -gamma 5 0 + log_k 4.05 + delta_h 25 kJ + -gamma 5 0 # Id: 2817320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Fe+3 + 2SO4-2 = Fe(SO4)2- - log_k 5.38 - delta_h 19.2 kJ - -gamma 0 0 +Fe+3 + 2 SO4-2 = Fe(SO4)2- + log_k 5.38 + delta_h 19.2 kJ + -gamma 0 0 # Id: 2817321 - # log K source: Nord90 - # Delta H source: Nord90 + # log K source: Nord90 + # Delta H source: Nord90 #T and ionic strength: 0.00 25.0 Mn+2 + SO4-2 = MnSO4 - log_k 2.25 - delta_h 8.7 kJ - -gamma 0 0 + log_k 2.25 + delta_h 8.7 kJ + -gamma 0 0 # Id: 4707320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Cr(OH)2+ + 2H+ + SO4-2 = CrSO4+ + 2H2O - log_k 12.9371 - delta_h -98.62 kJ - -gamma 0 0 +Cr(OH)2+ + 2 H+ + SO4-2 = CrSO4+ + 2 H2O + log_k 12.9371 + delta_h -98.62 kJ + -gamma 0 0 # Id: 2117320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 1.00 50.0 Cr(OH)2+ + H+ + SO4-2 = CrOHSO4 + H2O - log_k 8.2871 - delta_h 0 kJ - -gamma 0 0 + log_k 8.2871 + delta_h 0 kJ + -gamma 0 0 # Id: 2117321 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.10 25.0 -2Cr(OH)2+ + SO4-2 + 2H+ = Cr2(OH)2SO4+2 + 2H2O - log_k 16.155 - delta_h 0 kJ - -gamma 0 0 +2 Cr(OH)2+ + SO4-2 + 2 H+ = Cr2(OH)2SO4+2 + 2 H2O + log_k 16.155 + delta_h 0 kJ + -gamma 0 0 # Id: 2117323 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -2Cr(OH)2+ + 2SO4-2 + 2H+ = Cr2(OH)2(SO4)2 + 2H2O - log_k 17.9288 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +2 Cr(OH)2+ + 2 SO4-2 + 2 H+ = Cr2(OH)2(SO4)2 + 2 H2O + log_k 17.9288 + delta_h 0 kJ + -gamma 0 0 # Id: 2117324 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: U+4 + SO4-2 = USO4+2 - log_k 6.6 - delta_h 8 kJ - -gamma 0 0 + log_k 6.6 + delta_h 8 kJ + -gamma 0 0 # Id: 8917320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -U+4 + 2SO4-2 = U(SO4)2 - log_k 10.5 - delta_h 33 kJ - -gamma 0 0 +U+4 + 2 SO4-2 = U(SO4)2 + log_k 10.5 + delta_h 33 kJ + -gamma 0 0 # Id: 8917321 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 UO2+2 + SO4-2 = UO2SO4 - log_k 3.18 - delta_h 20 kJ - -gamma 0 0 + log_k 3.18 + delta_h 20 kJ + -gamma 0 0 # Id: 8937320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -UO2+2 + 2SO4-2 = UO2(SO4)2-2 - log_k 4.3 - delta_h 38 kJ - -gamma 0 0 +UO2+2 + 2 SO4-2 = UO2(SO4)2-2 + log_k 4.3 + delta_h 38 kJ + -gamma 0 0 # Id: 8937321 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 V+3 + SO4-2 = VSO4+ - log_k 2.674 - delta_h 0 kJ - -gamma 0 0 + log_k 2.674 + delta_h 0 kJ + -gamma 0 0 # Id: 9017320 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 VO+2 + SO4-2 = VOSO4 - log_k 2.44 - delta_h 17 kJ - -gamma 0 0 + log_k 2.44 + delta_h 17 kJ + -gamma 0 0 # Id: 9027320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 VO2+ + SO4-2 = VO2SO4- - log_k 1.378 - delta_h 0 kJ - -gamma 0 0 + log_k 1.378 + delta_h 0 kJ + -gamma 0 0 # Id: 9037320 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 20.0 Be+2 + SO4-2 = BeSO4 - log_k 2.19 - delta_h 29 kJ - -gamma 0 0 + log_k 2.19 + delta_h 29 kJ + -gamma 0 0 # Id: 1107321 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Be+2 + 2SO4-2 = Be(SO4)2-2 - log_k 2.596 - delta_h 0 kJ - -gamma 0 0 +Be+2 + 2 SO4-2 = Be(SO4)2-2 + log_k 2.596 + delta_h 0 kJ + -gamma 0 0 # Id: 1107322 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 Mg+2 + SO4-2 = MgSO4 - log_k 2.26 - delta_h 5.8 kJ - -gamma 0 0 + log_k 2.26 + delta_h 5.8 kJ + -gamma 0 0 # Id: 4607320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Ca+2 + SO4-2 = CaSO4 - log_k 2.36 - delta_h 7.1 kJ - -gamma 0 0 + log_k 2.36 + delta_h 7.1 kJ + -gamma 0 0 # Id: 1507320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Sr+2 + SO4-2 = SrSO4 - log_k 2.3 - delta_h 8 kJ - -gamma 0 0 + log_k 2.3 + delta_h 8 kJ + -gamma 0 0 # Id: 8007321 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Li+ + SO4-2 = LiSO4- - log_k 0.64 - delta_h 0 kJ - -gamma 5 0 + log_k 0.64 + delta_h 0 kJ + -gamma 5 0 # Id: 4407320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Na+ + SO4-2 = NaSO4- - log_k 0.73 - delta_h 1 kJ - -gamma 5.4 0 + log_k 0.73 + delta_h 1 kJ + -gamma 5.4 0 # Id: 5007320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 K+ + SO4-2 = KSO4- - log_k 0.85 - delta_h 4.1 kJ - -gamma 5.4 0 + log_k 0.85 + delta_h 4.1 kJ + -gamma 5.4 0 # Id: 4107320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 HSe- + H+ = H2Se - log_k 3.89 - delta_h 3.3 kJ - -gamma 0 0 + log_k 3.89 + delta_h 3.3 kJ + -gamma 0 0 # Id: 3307600 - # log K source: NIST46.3 - # Delta H source: NIST2.1.1 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 #T and ionic strength: 0.00 25.0 -2Ag+ + HSe- = Ag2Se + H+ - log_k 34.911 - delta_h 0 kJ - -gamma 0 0 +2 Ag+ + HSe- = Ag2Se + H+ + log_k 34.911 + delta_h 0 kJ + -gamma 0 0 # Id: 207600 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -Ag+ + H2O + 2HSe- = AgOH(Se)2-4 + 3H+ - log_k -20.509 - delta_h 0 kJ - -gamma 0 0 +Ag+ + H2O + 2 HSe- = AgOH(Se)2-4 + 3 H+ + log_k -20.509 + delta_h 0 kJ + -gamma 0 0 # Id: 207601 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 Mn+2 + HSe- = MnSe + H+ - log_k -5.385 - delta_h 0 kJ - -gamma 0 0 + log_k -5.385 + delta_h 0 kJ + -gamma 0 0 # Id: 4707600 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 HSeO3- = SeO3-2 + H+ - log_k -8.4 - delta_h 5.02 kJ - -gamma 0 0 + log_k -8.4 + delta_h 5.02 kJ + -gamma 0 0 # Id: 3307611 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 HSeO3- + H+ = H2SeO3 - log_k 2.63 - delta_h 6.2 kJ - -gamma 0 0 + log_k 2.63 + delta_h 6.2 kJ + -gamma 0 0 # Id: 3307610 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Cd+2 + 2HSeO3- = Cd(SeO3)2-2 + 2H+ - log_k -10.884 - delta_h 0 kJ - -gamma 0 0 +Cd+2 + 2 HSeO3- = Cd(SeO3)2-2 + 2 H+ + log_k -10.884 + delta_h 0 kJ + -gamma 0 0 # Id: 1607610 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 Ag+ + HSeO3- = AgSeO3- + H+ - log_k -5.592 - delta_h 0 kJ - -gamma 0 0 + log_k -5.592 + delta_h 0 kJ + -gamma 0 0 # Id: 207610 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -Ag+ + 2HSeO3- = Ag(SeO3)2-3 + 2H+ - log_k -13.04 - delta_h 0 kJ - -gamma 0 0 +Ag+ + 2 HSeO3- = Ag(SeO3)2-3 + 2 H+ + log_k -13.04 + delta_h 0 kJ + -gamma 0 0 # Id: 207611 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 Fe+3 + HSeO3- = FeHSeO3+2 - log_k 3.422 - delta_h 25 kJ - -gamma 0 0 + log_k 3.422 + delta_h 25 kJ + -gamma 0 0 # Id: 2817610 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 1.00 25.0 SeO4-2 + H+ = HSeO4- - log_k 1.7 - delta_h 23 kJ - -gamma 0 0 + log_k 1.7 + delta_h 23 kJ + -gamma 0 0 # Id: 3307620 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Zn+2 + SeO4-2 = ZnSeO4 - log_k 2.19 - delta_h 0 kJ - -gamma 0 0 + log_k 2.19 + delta_h 0 kJ + -gamma 0 0 # Id: 9507620 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Zn+2 + 2SeO4-2 = Zn(SeO4)2-2 - log_k 2.196 - delta_h 0 kJ - -gamma 0 0 +Zn+2 + 2 SeO4-2 = Zn(SeO4)2-2 + log_k 2.196 + delta_h 0 kJ + -gamma 0 0 # Id: 9507621 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 Cd+2 + SeO4-2 = CdSeO4 - log_k 2.27 - delta_h 0 kJ - -gamma 0 0 + log_k 2.27 + delta_h 0 kJ + -gamma 0 0 # Id: 1607620 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Ni+2 + SeO4-2 = NiSeO4 - log_k 2.67 - delta_h 14 kJ - -gamma 0 0 + log_k 2.67 + delta_h 14 kJ + -gamma 0 0 # Id: 5407620 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Co+2 + SeO4-2 = CoSeO4 - log_k 2.7 - delta_h 12 kJ - -gamma 0 0 + log_k 2.7 + delta_h 12 kJ + -gamma 0 0 # Id: 2007621 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Mn+2 + SeO4-2 = MnSeO4 - log_k 2.43 - delta_h 14 kJ - -gamma 0 0 + log_k 2.43 + delta_h 14 kJ + -gamma 0 0 # Id: 4707620 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 NH4+ = NH3 + H+ - log_k -9.244 - delta_h 52 kJ - -gamma 0 0 + log_k -9.244 + delta_h 52 kJ + -gamma 0 0 # Id: 3304900 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Ag+ + NH4+ = AgNH3+ + H+ - log_k -5.934 - delta_h -72 kJ - -gamma 0 0 + log_k -5.934 + delta_h -72 kJ + -gamma 0 0 # Id: 204901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Ag+ + 2NH4+ = Ag(NH3)2+ + 2H+ - log_k -11.268 - delta_h -160 kJ - -gamma 0 0 +Ag+ + 2 NH4+ = Ag(NH3)2+ + 2 H+ + log_k -11.268 + delta_h -160 kJ + -gamma 0 0 # Id: 204902 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Hg(OH)2 + H+ + NH4+ = HgNH3+2 + 2H2O - log_k 5.75 - delta_h 0 kJ - -gamma 0 0 +Hg(OH)2 + H+ + NH4+ = HgNH3+2 + 2 H2O + log_k 5.75 + delta_h 0 kJ + -gamma 0 0 # Id: 3614900 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 2.00 22.0 -Hg(OH)2 + 2NH4+ = Hg(NH3)2+2 + 2H2O - log_k 5.506 - delta_h -246.72 kJ - -gamma 0 0 +Hg(OH)2 + 2 NH4+ = Hg(NH3)2+2 + 2 H2O + log_k 5.506 + delta_h -246.72 kJ + -gamma 0 0 # Id: 3614901 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 1.00 25.0 -Hg(OH)2 + 3NH4+ = Hg(NH3)3+2 + 2H2O + H+ - log_k -3.138 - delta_h -312.72 kJ - -gamma 0 0 +Hg(OH)2 + 3 NH4+ = Hg(NH3)3+2 + 2 H2O + H+ + log_k -3.138 + delta_h -312.72 kJ + -gamma 0 0 # Id: 3614902 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 2.00 25.0 -Hg(OH)2 + 4NH4+ = Hg(NH3)4+2 + 2H2O + 2H+ - log_k -11.482 - delta_h -379.72 kJ - -gamma 0 0 +Hg(OH)2 + 4 NH4+ = Hg(NH3)4+2 + 2 H2O + 2 H+ + log_k -11.482 + delta_h -379.72 kJ + -gamma 0 0 # Id: 3614903 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.10 25.0 Cu+2 + NH4+ = CuNH3+2 + H+ - log_k -5.234 - delta_h -72 kJ - -gamma 0 0 + log_k -5.234 + delta_h -72 kJ + -gamma 0 0 # Id: 2314901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Ni+2 + NH4+ = NiNH3+2 + H+ - log_k -6.514 - delta_h -67 kJ - -gamma 0 0 + log_k -6.514 + delta_h -67 kJ + -gamma 0 0 # Id: 5404901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 -Ni+2 + 2NH4+ = Ni(NH3)2+2 + 2H+ - log_k -13.598 - delta_h -111.6 kJ - -gamma 0 0 +Ni+2 + 2 NH4+ = Ni(NH3)2+2 + 2 H+ + log_k -13.598 + delta_h -111.6 kJ + -gamma 0 0 # Id: 5404902 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 Co+2 + NH4+ = Co(NH3)+2 + H+ - log_k -7.164 - delta_h -65 kJ - -gamma 0 0 + log_k -7.164 + delta_h -65 kJ + -gamma 0 0 # Id: 2004900 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 -Co+2 + 2NH4+ = Co(NH3)2+2 + 2H+ - log_k -14.778 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 2 NH4+ = Co(NH3)2+2 + 2 H+ + log_k -14.778 + delta_h 0 kJ + -gamma 0 0 # Id: 2004901 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 2.00 25.0 -Co+2 + 3NH4+ = Co(NH3)3+2 + 3H+ - log_k -22.922 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 3 NH4+ = Co(NH3)3+2 + 3 H+ + log_k -22.922 + delta_h 0 kJ + -gamma 0 0 # Id: 2004902 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 2.00 25.0 -Co+2 + 4NH4+ = Co(NH3)4+2 + 4H+ - log_k -31.446 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 4 NH4+ = Co(NH3)4+2 + 4 H+ + log_k -31.446 + delta_h 0 kJ + -gamma 0 0 # Id: 2004903 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 2.00 30.0 -Co+2 + 5NH4+ = Co(NH3)5+2 + 5H+ - log_k -40.47 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 5 NH4+ = Co(NH3)5+2 + 5 H+ + log_k -40.47 + delta_h 0 kJ + -gamma 0 0 # Id: 2004904 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 2.00 30.0 -Co+3 + 6NH4+ + H2O = Co(NH3)6OH+2 + 7H+ - log_k -43.7148 - delta_h 0 kJ - -gamma 0 0 +Co+3 + 6 NH4+ + H2O = Co(NH3)6OH+2 + 7 H+ + log_k -43.7148 + delta_h 0 kJ + -gamma 0 0 # Id: 2014901 - # log K source: NIST2.1.1 - # Delta H source: MTQ3.11 - #T and ionic strength: -Co+3 + 5NH4+ + Cl- = Co(NH3)5Cl+2 + 5H+ - log_k -17.9584 - delta_h 113.38 kJ - -gamma 0 0 + # log K source: NIST2.1.1 + # Delta H source: MTQ3.11 + #T and ionic strength: +Co+3 + 5 NH4+ + Cl- = Co(NH3)5Cl+2 + 5 H+ + log_k -17.9584 + delta_h 113.38 kJ + -gamma 0 0 # Id: 2014902 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Co+3 + 6NH4+ + Cl- = Co(NH3)6Cl+2 + 6H+ - log_k -33.9179 - delta_h 104.34 kJ - -gamma 0 0 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Co+3 + 6 NH4+ + Cl- = Co(NH3)6Cl+2 + 6 H+ + log_k -33.9179 + delta_h 104.34 kJ + -gamma 0 0 # Id: 2014903 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Co+3 + 6NH4+ + Br- = Co(NH3)6Br+2 + 6H+ - log_k -33.8884 - delta_h 110.57 kJ - -gamma 0 0 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Co+3 + 6 NH4+ + Br- = Co(NH3)6Br+2 + 6 H+ + log_k -33.8884 + delta_h 110.57 kJ + -gamma 0 0 # Id: 2014904 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Co+3 + 6NH4+ + I- = Co(NH3)6I+2 + 6H+ - log_k -33.4808 - delta_h 115.44 kJ - -gamma 0 0 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Co+3 + 6 NH4+ + I- = Co(NH3)6I+2 + 6 H+ + log_k -33.4808 + delta_h 115.44 kJ + -gamma 0 0 # Id: 2014905 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Co+3 + 6NH4+ + SO4-2 = Co(NH3)6SO4+ + 6H+ - log_k -28.9926 - delta_h 124.5 kJ - -gamma 0 0 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Co+3 + 6 NH4+ + SO4-2 = Co(NH3)6SO4+ + 6 H+ + log_k -28.9926 + delta_h 124.5 kJ + -gamma 0 0 # Id: 2014906 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: -Cr(OH)2+ + 6NH4+ = Cr(NH3)6+3 + 2H2O + 4H+ - log_k -32.8952 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: +Cr(OH)2+ + 6 NH4+ = Cr(NH3)6+3 + 2 H2O + 4 H+ + log_k -32.8952 + delta_h 0 kJ + -gamma 0 0 # Id: 2114900 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 4.50 25.0 -Cr(OH)2+ + 5NH4+ = Cr(NH3)5OH+2 + 4H+ + H2O - log_k -30.2759 - delta_h 0 kJ - -gamma 0 0 +Cr(OH)2+ + 5 NH4+ = Cr(NH3)5OH+2 + 4 H+ + H2O + log_k -30.2759 + delta_h 0 kJ + -gamma 0 0 # Id: 2114901 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cr(OH)2+ + 6NH4+ + Cl- = Cr(NH3)6Cl+2 + 2H2O + 4H+ - log_k -31.7932 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cr(OH)2+ + 6 NH4+ + Cl- = Cr(NH3)6Cl+2 + 2 H2O + 4 H+ + log_k -31.7932 + delta_h 0 kJ + -gamma 0 0 # Id: 2114904 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cr(OH)2+ + 6NH4+ + Br- = Cr(NH3)6Br+2 + 4H+ + 2H2O - log_k -31.887 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cr(OH)2+ + 6 NH4+ + Br- = Cr(NH3)6Br+2 + 4 H+ + 2 H2O + log_k -31.887 + delta_h 0 kJ + -gamma 0 0 # Id: 2114905 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -Cr(OH)2+ + 6NH4+ + I- = Cr(NH3)6I+2 + 4H+ + 2H2O - log_k -32.008 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +Cr(OH)2+ + 6 NH4+ + I- = Cr(NH3)6I+2 + 4 H+ + 2 H2O + log_k -32.008 + delta_h 0 kJ + -gamma 0 0 # Id: 2114906 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: #Cr(OH)2+ + 4NH4+ = cis+ + 4H+ # log_k -29.8574 # delta_h 0 kJ # -gamma 0 0 # # Id: 4902113 -# # log K source: MTQ3.11 -# # Delta H source: MTQ3.11 -# #T and ionic strength: +# # log K source: MTQ3.11 +# # Delta H source: MTQ3.11 +# #T and ionic strength: #Cr(OH)2+ + 4NH4+ = trans+ + 4H+ # log_k -30.5537 # delta_h 0 kJ # -gamma 0 0 # # Id: 4902114 -# # log K source: MTQ3.11 -# # Delta H source: MTQ3.11 -# #T and ionic strength: +# # log K source: MTQ3.11 +# # Delta H source: MTQ3.11 +# #T and ionic strength: Ca+2 + NH4+ = CaNH3+2 + H+ - log_k -9.144 - delta_h 0 kJ - -gamma 0 0 + log_k -9.144 + delta_h 0 kJ + -gamma 0 0 # Id: 1504901 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.50 25.0 -Ca+2 + 2NH4+ = Ca(NH3)2+2 + 2H+ - log_k -18.788 - delta_h 0 kJ - -gamma 0 0 +Ca+2 + 2 NH4+ = Ca(NH3)2+2 + 2 H+ + log_k -18.788 + delta_h 0 kJ + -gamma 0 0 # Id: 1504902 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.50 25.0 Sr+2 + NH4+ = SrNH3+2 + H+ - log_k -9.344 - delta_h 0 kJ - -gamma 0 0 + log_k -9.344 + delta_h 0 kJ + -gamma 0 0 # Id: 8004901 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.50 25.0 Ba+2 + NH4+ = BaNH3+2 + H+ - log_k -9.444 - delta_h 0 kJ - -gamma 0 0 + log_k -9.444 + delta_h 0 kJ + -gamma 0 0 # Id: 1004901 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.50 25.0 Tl+ + NO2- = TlNO2 - log_k 0.83 - delta_h 0 kJ - -gamma 0 0 + log_k 0.83 + delta_h 0 kJ + -gamma 0 0 # Id: 8704910 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Ag+ + NO2- = AgNO2 - log_k 2.32 - delta_h -29 kJ - -gamma 0 0 + log_k 2.32 + delta_h -29 kJ + -gamma 0 0 # Id: 204911 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Ag+ + 2NO2- = Ag(NO2)2- - log_k 2.51 - delta_h -46 kJ - -gamma 0 0 +Ag+ + 2 NO2- = Ag(NO2)2- + log_k 2.51 + delta_h -46 kJ + -gamma 0 0 # Id: 204910 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Cu+2 + NO2- = CuNO2+ - log_k 2.02 - delta_h 0 kJ - -gamma 0 0 + log_k 2.02 + delta_h 0 kJ + -gamma 0 0 # Id: 2314911 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Cu+2 + 2NO2- = Cu(NO2)2 - log_k 3.03 - delta_h 0 kJ - -gamma 0 0 +Cu+2 + 2 NO2- = Cu(NO2)2 + log_k 3.03 + delta_h 0 kJ + -gamma 0 0 # Id: 2314912 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Co+2 + NO2- = CoNO2+ - log_k 0.848 - delta_h 0 kJ - -gamma 0 0 + log_k 0.848 + delta_h 0 kJ + -gamma 0 0 # Id: 2004911 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -Sn(OH)2 + 2H+ + NO3- = SnNO3+ + 2H2O - log_k 7.942 - delta_h 0 kJ - -gamma 0 0 +Sn(OH)2 + 2 H+ + NO3- = SnNO3+ + 2 H2O + log_k 7.942 + delta_h 0 kJ + -gamma 0 0 # Id: 7904921 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 Pb+2 + NO3- = PbNO3+ - log_k 1.17 - delta_h 2 kJ - -gamma 0 0 + log_k 1.17 + delta_h 2 kJ + -gamma 0 0 # Id: 6004920 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Pb+2 + 2NO3- = Pb(NO3)2 - log_k 1.4 - delta_h -6.6 kJ - -gamma 0 0 +Pb+2 + 2 NO3- = Pb(NO3)2 + log_k 1.4 + delta_h -6.6 kJ + -gamma 0 0 # Id: 6004921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Tl+ + NO3- = TlNO3 - log_k 0.33 - delta_h -2 kJ - -gamma 0 0 + log_k 0.33 + delta_h -2 kJ + -gamma 0 0 # Id: 8704920 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Tl(OH)3 + NO3- + 3H+ = TlNO3+2 + 3H2O - log_k 7.0073 - delta_h 0 kJ - -gamma 0 0 +Tl(OH)3 + NO3- + 3 H+ = TlNO3+2 + 3 H2O + log_k 7.0073 + delta_h 0 kJ + -gamma 0 0 # Id: 8714920 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Cd+2 + NO3- = CdNO3+ - log_k 0.5 - delta_h -21 kJ - -gamma 0 0 + log_k 0.5 + delta_h -21 kJ + -gamma 0 0 # Id: 1604920 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -Cd+2 + 2NO3- = Cd(NO3)2 - log_k 0.2 - delta_h 0 kJ - -gamma 0 0 +Cd+2 + 2 NO3- = Cd(NO3)2 + log_k 0.2 + delta_h 0 kJ + -gamma 0 0 # Id: 1604921 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + NO3- = HgNO3+ + 2H2O - log_k 5.7613 - delta_h 0 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + NO3- = HgNO3+ + 2 H2O + log_k 5.7613 + delta_h 0 kJ + -gamma 0 0 # Id: 3614920 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 3.00 25.0 -Hg(OH)2 + 2H+ + 2NO3- = Hg(NO3)2 + 2H2O - log_k 5.38 - delta_h 0 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + 2 NO3- = Hg(NO3)2 + 2 H2O + log_k 5.38 + delta_h 0 kJ + -gamma 0 0 # Id: 3614921 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 3.00 25.0 Cu+2 + NO3- = CuNO3+ - log_k 0.5 - delta_h -4.1 kJ - -gamma 0 0 + log_k 0.5 + delta_h -4.1 kJ + -gamma 0 0 # Id: 2314921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Cu+2 + 2NO3- = Cu(NO3)2 - log_k -0.4 - delta_h 0 kJ - -gamma 0 0 +Cu+2 + 2 NO3- = Cu(NO3)2 + log_k -0.4 + delta_h 0 kJ + -gamma 0 0 # Id: 2314922 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Zn+2 + NO3- = ZnNO3+ - log_k 0.4 - delta_h -4.6 kJ - -gamma 0 0 + log_k 0.4 + delta_h -4.6 kJ + -gamma 0 0 # Id: 9504921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Zn+2 + 2NO3- = Zn(NO3)2 - log_k -0.3 - delta_h 0 kJ - -gamma 0 0 +Zn+2 + 2 NO3- = Zn(NO3)2 + log_k -0.3 + delta_h 0 kJ + -gamma 0 0 # Id: 9504922 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Ag+ + NO3- = AgNO3 - log_k -0.1 - delta_h 22.6 kJ - -gamma 0 0 + log_k -0.1 + delta_h 22.6 kJ + -gamma 0 0 # Id: 204920 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Ni+2 + NO3- = NiNO3+ - log_k 0.4 - delta_h 0 kJ - -gamma 0 0 + log_k 0.4 + delta_h 0 kJ + -gamma 0 0 # Id: 5404921 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Co+2 + NO3- = CoNO3+ - log_k 0.2 - delta_h 0 kJ - -gamma 0 0 + log_k 0.2 + delta_h 0 kJ + -gamma 0 0 # Id: 2004921 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Co+2 + 2NO3- = Co(NO3)2 - log_k 0.5085 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 2 NO3- = Co(NO3)2 + log_k 0.5085 + delta_h 0 kJ + -gamma 0 0 # Id: 2004922 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.50 25.0 Fe+3 + NO3- = FeNO3+2 - log_k 1 - delta_h -37 kJ - -gamma 0 0 + log_k 1 + delta_h -37 kJ + -gamma 0 0 # Id: 2814921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Mn+2 + NO3- = MnNO3+ - log_k 0.2 - delta_h 0 kJ - -gamma 0 0 + log_k 0.2 + delta_h 0 kJ + -gamma 0 0 # Id: 4704921 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Mn+2 + 2NO3- = Mn(NO3)2 - log_k 0.6 - delta_h -1.6569 kJ - -gamma 0 0 +Mn+2 + 2 NO3- = Mn(NO3)2 + log_k 0.6 + delta_h -1.6569 kJ + -gamma 0 0 # Id: 4704920 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Cr(OH)2+ + NO3- + 2H+ = CrNO3+2 + 2H2O - log_k 8.2094 - delta_h -65.4378 kJ - -gamma 0 0 +Cr(OH)2+ + NO3- + 2 H+ = CrNO3+2 + 2 H2O + log_k 8.2094 + delta_h -65.4378 kJ + -gamma 0 0 # Id: 2114920 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: UO2+2 + NO3- = UO2NO3+ - log_k 0.3 - delta_h -12 kJ - -gamma 0 0 + log_k 0.3 + delta_h -12 kJ + -gamma 0 0 # Id: 8934921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 VO2+ + NO3- = VO2NO3 - log_k -0.296 - delta_h 0 kJ - -gamma 0 0 + log_k -0.296 + delta_h 0 kJ + -gamma 0 0 # Id: 9034920 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 20.0 Ca+2 + NO3- = CaNO3+ - log_k 0.5 - delta_h -5.4 kJ - -gamma 0 0 + log_k 0.5 + delta_h -5.4 kJ + -gamma 0 0 # Id: 1504921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Sr+2 + NO3- = SrNO3+ - log_k 0.6 - delta_h -10 kJ - -gamma 0 0 + log_k 0.6 + delta_h -10 kJ + -gamma 0 0 # Id: 8004921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Ba+2 + NO3- = BaNO3+ - log_k 0.7 - delta_h -13 kJ - -gamma 0 0 + log_k 0.7 + delta_h -13 kJ + -gamma 0 0 # Id: 1004921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 H+ + Cyanide- = HCyanide - log_k 9.21 - delta_h -43.63 kJ - -gamma 0 0 + log_k 9.21 + delta_h -43.63 kJ + -gamma 0 0 # Id: 3301431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Cd+2 + Cyanide- = CdCyanide+ - log_k 6.01 - delta_h -30 kJ - -gamma 0 0 + log_k 6.01 + delta_h -30 kJ + -gamma 0 0 # Id: 1601431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Cd+2 + 2Cyanide- = Cd(Cyanide)2 - log_k 11.12 - delta_h -54.3 kJ - -gamma 0 0 +Cd+2 + 2 Cyanide- = Cd(Cyanide)2 + log_k 11.12 + delta_h -54.3 kJ + -gamma 0 0 # Id: 1601432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Cd+2 + 3Cyanide- = Cd(Cyanide)3- - log_k 15.65 - delta_h -90.3 kJ - -gamma 0 0 +Cd+2 + 3 Cyanide- = Cd(Cyanide)3- + log_k 15.65 + delta_h -90.3 kJ + -gamma 0 0 # Id: 1601433 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Cd+2 + 4Cyanide- = Cd(Cyanide)4-2 - log_k 17.92 - delta_h -112 kJ - -gamma 0 0 +Cd+2 + 4 Cyanide- = Cd(Cyanide)4-2 + log_k 17.92 + delta_h -112 kJ + -gamma 0 0 # Id: 1601434 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + Cyanide- = HgCyanide+ + 2H2O - log_k 23.194 - delta_h -136.72 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + Cyanide- = HgCyanide+ + 2 H2O + log_k 23.194 + delta_h -136.72 kJ + -gamma 0 0 # Id: 3611431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + 2Cyanide- = Hg(Cyanide)2 + 2H2O - log_k 38.944 - delta_h 154.28 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + 2 Cyanide- = Hg(Cyanide)2 + 2 H2O + log_k 38.944 + delta_h 154.28 kJ + -gamma 0 0 # Id: 3611432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + 3Cyanide- = Hg(Cyanide)3- + 2H2O - log_k 42.504 - delta_h -262.72 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + 3 Cyanide- = Hg(Cyanide)3- + 2 H2O + log_k 42.504 + delta_h -262.72 kJ + -gamma 0 0 # Id: 3611433 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + 4Cyanide- = Hg(Cyanide)4-2 + 2H2O - log_k 45.164 - delta_h -288.72 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + 4 Cyanide- = Hg(Cyanide)4-2 + 2 H2O + log_k 45.164 + delta_h -288.72 kJ + -gamma 0 0 # Id: 3611434 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Cu+ + 2Cyanide- = Cu(Cyanide)2- - log_k 21.9145 - delta_h -121 kJ - -gamma 0 0 +Cu+ + 2 Cyanide- = Cu(Cyanide)2- + log_k 21.9145 + delta_h -121 kJ + -gamma 0 0 # Id: 2301432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 -Cu+ + 3Cyanide- = Cu(Cyanide)3-2 - log_k 27.2145 - delta_h -167.4 kJ - -gamma 0 0 +Cu+ + 3 Cyanide- = Cu(Cyanide)3-2 + log_k 27.2145 + delta_h -167.4 kJ + -gamma 0 0 # Id: 2301433 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Cu+ + 4Cyanide- = Cu(Cyanide)4-3 - log_k 28.7145 - delta_h -214.2 kJ - -gamma 0 0 +Cu+ + 4 Cyanide- = Cu(Cyanide)4-3 + log_k 28.7145 + delta_h -214.2 kJ + -gamma 0 0 # Id: 2301431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Ag+ + 2Cyanide- = Ag(Cyanide)2- - log_k 20.48 - delta_h -137 kJ - -gamma 0 0 +Ag+ + 2 Cyanide- = Ag(Cyanide)2- + log_k 20.48 + delta_h -137 kJ + -gamma 0 0 # Id: 201432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Ag+ + 3Cyanide- = Ag(Cyanide)3-2 - log_k 21.7 - delta_h -140 kJ - -gamma 0 0 +Ag+ + 3 Cyanide- = Ag(Cyanide)3-2 + log_k 21.7 + delta_h -140 kJ + -gamma 0 0 # Id: 201433 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Ag+ + H2O + Cyanide- = Ag(Cyanide)OH- + H+ - log_k -0.777 - delta_h 0 kJ - -gamma 0 0 + log_k -0.777 + delta_h 0 kJ + -gamma 0 0 # Id: 201431 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Ni+2 + 4Cyanide- = Ni(Cyanide)4-2 - log_k 30.2 - delta_h -180 kJ - -gamma 0 0 +Ni+2 + 4 Cyanide- = Ni(Cyanide)4-2 + log_k 30.2 + delta_h -180 kJ + -gamma 0 0 # Id: 5401431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Ni+2 + 4Cyanide- + H+ = NiH(Cyanide)4- - log_k 36.0289 - delta_h 0 kJ - -gamma 0 0 +Ni+2 + 4 Cyanide- + H+ = NiH(Cyanide)4- + log_k 36.0289 + delta_h 0 kJ + -gamma 0 0 # Id: 5401432 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.10 25.0 -Ni+2 + 4Cyanide- + 2H+ = NiH2Cyanide4 - log_k 40.7434 - delta_h 0 kJ - -gamma 0 0 +Ni+2 + 4 Cyanide- + 2 H+ = NiH2Cyanide4 + log_k 40.7434 + delta_h 0 kJ + -gamma 0 0 # Id: 5401433 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.10 25.0 -Ni+2 + 4Cyanide- + 3H+ = NiH3(Cyanide)4+ - log_k 43.3434 - delta_h 0 kJ - -gamma 0 0 +Ni+2 + 4 Cyanide- + 3 H+ = NiH3(Cyanide)4+ + log_k 43.3434 + delta_h 0 kJ + -gamma 0 0 # Id: 5401434 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.10 25.0 -Co+2 + 3Cyanide- = Co(Cyanide)3- - log_k 14.312 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 3 Cyanide- = Co(Cyanide)3- + log_k 14.312 + delta_h 0 kJ + -gamma 0 0 # Id: 2001431 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 1.00 25.0 -Co+2 + 5Cyanide- = Co(Cyanide)5-3 - log_k 23 - delta_h -257 kJ - -gamma 0 0 +Co+2 + 5 Cyanide- = Co(Cyanide)5-3 + log_k 23 + delta_h -257 kJ + -gamma 0 0 # Id: 2001432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 1.00 25.0 -Fe+2 + 6Cyanide- = Fe(Cyanide)6-4 - log_k 35.4 - delta_h -358 kJ - -gamma 0 0 +Fe+2 + 6 Cyanide- = Fe(Cyanide)6-4 + log_k 35.4 + delta_h -358 kJ + -gamma 0 0 # Id: 2801431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -H+ + Fe+2 + 6Cyanide- = HFe(Cyanide)6-3 - log_k 39.71 - delta_h -356 kJ - -gamma 0 0 +H+ + Fe+2 + 6 Cyanide- = HFe(Cyanide)6-3 + log_k 39.71 + delta_h -356 kJ + -gamma 0 0 # Id: 2801432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -2H+ + Fe+2 + 6Cyanide- = H2Fe(Cyanide)6-2 - log_k 42.11 - delta_h -352 kJ - -gamma 0 0 +2 H+ + Fe+2 + 6 Cyanide- = H2Fe(Cyanide)6-2 + log_k 42.11 + delta_h -352 kJ + -gamma 0 0 # Id: 2801433 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Fe+3 + 6Cyanide- = Fe(Cyanide)6-3 - log_k 43.6 - delta_h -293 kJ - -gamma 0 0 +Fe+3 + 6 Cyanide- = Fe(Cyanide)6-3 + log_k 43.6 + delta_h -293 kJ + -gamma 0 0 # Id: 2811431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -2Fe+3 + 6Cyanide- = Fe2(Cyanide)6 - log_k 47.6355 - delta_h -218 kJ - -gamma 0 0 +2 Fe+3 + 6 Cyanide- = Fe2(Cyanide)6 + log_k 47.6355 + delta_h -218 kJ + -gamma 0 0 # Id: 2811432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.50 25.0 -Sn(OH)2 + Fe+3 + 6Cyanide- + 2H+ = SnFe(Cyanide)6- + 2H2O - log_k 53.54 - delta_h 0 kJ - -gamma 0 0 +Sn(OH)2 + Fe+3 + 6 Cyanide- + 2 H+ = SnFe(Cyanide)6- + 2 H2O + log_k 53.54 + delta_h 0 kJ + -gamma 0 0 # Id: 7901431 - # log K source: Ba1987 - # Delta H source: + # log K source: Ba1987 + # Delta H source: #T and ionic strength: 0.00 25.0 -NH4+ + Fe+2 + 6Cyanide- = NH4Fe(Cyanide)6-3 - log_k 37.7 - delta_h -354 kJ - -gamma 0 0 +NH4+ + Fe+2 + 6 Cyanide- = NH4Fe(Cyanide)6-3 + log_k 37.7 + delta_h -354 kJ + -gamma 0 0 # Id: 4901431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Tl+ + Fe+2 + 6Cyanide- = TlFe(Cyanide)6-3 - log_k 38.4 - delta_h -365.5 kJ - -gamma 0 0 +Tl+ + Fe+2 + 6 Cyanide- = TlFe(Cyanide)6-3 + log_k 38.4 + delta_h -365.5 kJ + -gamma 0 0 # Id: 8701432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Mg+2 + Fe+3 + 6Cyanide- = MgFe(Cyanide)6- - log_k 46.39 - delta_h -290 kJ - -gamma 0 0 +Mg+2 + Fe+3 + 6 Cyanide- = MgFe(Cyanide)6- + log_k 46.39 + delta_h -290 kJ + -gamma 0 0 # Id: 4601431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Mg+2 + Fe+2 + 6Cyanide- = MgFe(Cyanide)6-2 - log_k 39.21 - delta_h -346 kJ - -gamma 0 0 +Mg+2 + Fe+2 + 6 Cyanide- = MgFe(Cyanide)6-2 + log_k 39.21 + delta_h -346 kJ + -gamma 0 0 # Id: 4601432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Ca+2 + Fe+3 + 6Cyanide- = CaFe(Cyanide)6- - log_k 46.43 - delta_h -291 kJ - -gamma 0 0 +Ca+2 + Fe+3 + 6 Cyanide- = CaFe(Cyanide)6- + log_k 46.43 + delta_h -291 kJ + -gamma 0 0 # Id: 1501431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Ca+2 + Fe+2 + 6Cyanide- = CaFe(Cyanide)6-2 - log_k 39.1 - delta_h -347 kJ - -gamma 0 0 +Ca+2 + Fe+2 + 6 Cyanide- = CaFe(Cyanide)6-2 + log_k 39.1 + delta_h -347 kJ + -gamma 0 0 # Id: 1501432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -2Ca+2 + Fe+2 + 6Cyanide- = Ca2Fe(Cyanide)6 - log_k 40.6 - delta_h -350.201 kJ - -gamma 0 0 +2 Ca+2 + Fe+2 + 6 Cyanide- = Ca2Fe(Cyanide)6 + log_k 40.6 + delta_h -350.201 kJ + -gamma 0 0 # Id: 1501433 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Sr+2 + Fe+3 + 6Cyanide- = SrFe(Cyanide)6- - log_k 46.45 - delta_h -292 kJ - -gamma 0 0 +Sr+2 + Fe+3 + 6 Cyanide- = SrFe(Cyanide)6- + log_k 46.45 + delta_h -292 kJ + -gamma 0 0 # Id: 8001431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Sr+2 + Fe+2 + 6Cyanide- = SrFe(Cyanide)6-2 - log_k 39.1 - delta_h -350 kJ - -gamma 0 0 +Sr+2 + Fe+2 + 6 Cyanide- = SrFe(Cyanide)6-2 + log_k 39.1 + delta_h -350 kJ + -gamma 0 0 # Id: 8001432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Ba+2 + Fe+2 + 6Cyanide- = BaFe(Cyanide)6-2 - log_k 39.19 - delta_h -342 kJ - -gamma 0 0 +Ba+2 + Fe+2 + 6 Cyanide- = BaFe(Cyanide)6-2 + log_k 39.19 + delta_h -342 kJ + -gamma 0 0 # Id: 1001430 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Ba+2 + Fe+3 + 6Cyanide- = BaFe(Cyanide)6- - log_k 46.48 - delta_h -292 kJ - -gamma 0 0 +Ba+2 + Fe+3 + 6 Cyanide- = BaFe(Cyanide)6- + log_k 46.48 + delta_h -292 kJ + -gamma 0 0 # Id: 1001431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Na+ + Fe+2 + 6Cyanide- = NaFe(Cyanide)6-3 - log_k 37.6 - delta_h -354 kJ - -gamma 0 0 +Na+ + Fe+2 + 6 Cyanide- = NaFe(Cyanide)6-3 + log_k 37.6 + delta_h -354 kJ + -gamma 0 0 # Id: 5001431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -K+ + Fe+2 + 6Cyanide- = KFe(Cyanide)6-3 - log_k 37.75 - delta_h -353.9 kJ - -gamma 0 0 +K+ + Fe+2 + 6 Cyanide- = KFe(Cyanide)6-3 + log_k 37.75 + delta_h -353.9 kJ + -gamma 0 0 # Id: 4101433 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -K+ + Fe+3 + 6Cyanide- = KFe(Cyanide)6-2 - log_k 45.04 - delta_h -291 kJ - -gamma 0 0 +K+ + Fe+3 + 6 Cyanide- = KFe(Cyanide)6-2 + log_k 45.04 + delta_h -291 kJ + -gamma 0 0 # Id: 4101430 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 H+ + PO4-3 = HPO4-2 - log_k 12.375 - delta_h -15 kJ - -gamma 5 0 + log_k 12.375 + delta_h -15 kJ + -gamma 5 0 # Id: 3305800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -2H+ + PO4-3 = H2PO4- - log_k 19.573 - delta_h -18 kJ - -gamma 5.4 0 +2 H+ + PO4-3 = H2PO4- + log_k 19.573 + delta_h -18 kJ + -gamma 5.4 0 # Id: 3305801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -3H+ + PO4-3 = H3PO4 - log_k 21.721 - delta_h -10.1 kJ - -gamma 0 0 +3 H+ + PO4-3 = H3PO4 + log_k 21.721 + delta_h -10.1 kJ + -gamma 0 0 # Id: 3305802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Co+2 + H+ + PO4-3 = CoHPO4 - log_k 15.4128 - delta_h 0 kJ - -gamma 0 0 + log_k 15.4128 + delta_h 0 kJ + -gamma 0 0 # Id: 2005800 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.10 25.0 -Fe+2 + 2H+ + PO4-3 = FeH2PO4+ - log_k 22.273 - delta_h 0 kJ - -gamma 5.4 0 +Fe+2 + 2 H+ + PO4-3 = FeH2PO4+ + log_k 22.273 + delta_h 0 kJ + -gamma 5.4 0 # Id: 2805800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Fe+2 + H+ + PO4-3 = FeHPO4 - log_k 15.975 - delta_h 0 kJ - -gamma 0 0 + log_k 15.975 + delta_h 0 kJ + -gamma 0 0 # Id: 2805801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Fe+3 + 2H+ + PO4-3 = FeH2PO4+2 - log_k 23.8515 - delta_h 0 kJ - -gamma 5.4 0 +Fe+3 + 2 H+ + PO4-3 = FeH2PO4+2 + log_k 23.8515 + delta_h 0 kJ + -gamma 5.4 0 # Id: 2815801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.50 25.0 Fe+3 + H+ + PO4-3 = FeHPO4+ - log_k 22.292 - delta_h -30.5432 kJ - -gamma 5.4 0 + log_k 22.292 + delta_h -30.5432 kJ + -gamma 5.4 0 # Id: 2815800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.50 25.0 -Cr(OH)2+ + 4H+ + PO4-3 = CrH2PO4+2 + 2H2O - log_k 31.9068 - delta_h 0 kJ - -gamma 0 0 +Cr(OH)2+ + 4 H+ + PO4-3 = CrH2PO4+2 + 2 H2O + log_k 31.9068 + delta_h 0 kJ + -gamma 0 0 # Id: 2115800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: U+4 + PO4-3 + H+ = UHPO4+2 - log_k 24.443 - delta_h 31.38 kJ - -gamma 0 0 + log_k 24.443 + delta_h 31.38 kJ + -gamma 0 0 # Id: 8915800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -U+4 + 2PO4-3 + 2H+ = U(HPO4)2 - log_k 46.833 - delta_h 7.1128 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 2 PO4-3 + 2 H+ = U(HPO4)2 + log_k 46.833 + delta_h 7.1128 kJ + -gamma 0 0 # Id: 8915801 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -U+4 + 3PO4-3 + 3H+ = U(HPO4)3-2 - log_k 67.564 - delta_h -32.6352 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 3 PO4-3 + 3 H+ = U(HPO4)3-2 + log_k 67.564 + delta_h -32.6352 kJ + -gamma 0 0 # Id: 8915802 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -U+4 + 4PO4-3 + 4H+ = U(HPO4)4-4 - log_k 88.483 - delta_h -110.876 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +U+4 + 4 PO4-3 + 4 H+ = U(HPO4)4-4 + log_k 88.483 + delta_h -110.876 kJ + -gamma 0 0 # Id: 8915803 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: UO2+2 + H+ + PO4-3 = UO2HPO4 - log_k 19.655 - delta_h -8.7864 kJ - -gamma 0 0 + log_k 19.655 + delta_h -8.7864 kJ + -gamma 0 0 # Id: 8935800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -UO2+2 + 2PO4-3 + 2H+ = UO2(HPO4)2-2 - log_k 42.988 - delta_h -47.6934 kJ - -gamma 0 0 +UO2+2 + 2 PO4-3 + 2 H+ = UO2(HPO4)2-2 + log_k 42.988 + delta_h -47.6934 kJ + -gamma 0 0 # Id: 8935801 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -UO2+2 + 2H+ + PO4-3 = UO2H2PO4+ - log_k 22.833 - delta_h -15.4808 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + 2 H+ + PO4-3 = UO2H2PO4+ + log_k 22.833 + delta_h -15.4808 kJ + -gamma 0 0 # Id: 8935802 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -UO2+2 + 2PO4-3 + 4H+ = UO2(H2PO4)2 - log_k 44.7 - delta_h -69.036 kJ - -gamma 0 0 +UO2+2 + 2 PO4-3 + 4 H+ = UO2(H2PO4)2 + log_k 44.7 + delta_h -69.036 kJ + -gamma 0 0 # Id: 8935803 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -UO2+2 + 3PO4-3 + 6H+ = UO2(H2PO4)3- - log_k 66.245 - delta_h -119.662 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +UO2+2 + 3 PO4-3 + 6 H+ = UO2(H2PO4)3- + log_k 66.245 + delta_h -119.662 kJ + -gamma 0 0 # Id: 8935804 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: UO2+2 + PO4-3 = UO2PO4- - log_k 13.25 - delta_h 0 kJ - -gamma 0 0 + log_k 13.25 + delta_h 0 kJ + -gamma 0 0 # Id: 8935805 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Mg+2 + PO4-3 = MgPO4- - log_k 4.654 - delta_h 12.9704 kJ - -gamma 5.4 0 + log_k 4.654 + delta_h 12.9704 kJ + -gamma 5.4 0 # Id: 4605800 - # log K source: SCD3.02 (1993 GMa) - # Delta H source: MTQ3.11 + # log K source: SCD3.02 (1993 GMa) + # Delta H source: MTQ3.11 #T and ionic strength: 0.20 25.0 -Mg+2 + 2H+ + PO4-3 = MgH2PO4+ - log_k 21.2561 - delta_h -4.6861 kJ - -gamma 5.4 0 +Mg+2 + 2 H+ + PO4-3 = MgH2PO4+ + log_k 21.2561 + delta_h -4.6861 kJ + -gamma 5.4 0 # Id: 4605801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 37.0 Mg+2 + H+ + PO4-3 = MgHPO4 - log_k 15.175 - delta_h -3 kJ - -gamma 0 0 + log_k 15.175 + delta_h -3 kJ + -gamma 0 0 # Id: 4605802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Ca+2 + H+ + PO4-3 = CaHPO4 - log_k 15.035 - delta_h -3 kJ - -gamma 0 0 + log_k 15.035 + delta_h -3 kJ + -gamma 0 0 # Id: 1505800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Ca+2 + PO4-3 = CaPO4- - log_k 6.46 - delta_h 12.9704 kJ - -gamma 5.4 0 + log_k 6.46 + delta_h 12.9704 kJ + -gamma 5.4 0 # Id: 1505801 - # log K source: SCD3.02 (1993 GMa) - # Delta H source: MTQ3.11 + # log K source: SCD3.02 (1993 GMa) + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Ca+2 + 2H+ + PO4-3 = CaH2PO4+ - log_k 20.923 - delta_h -6 kJ - -gamma 5.4 0 +Ca+2 + 2 H+ + PO4-3 = CaH2PO4+ + log_k 20.923 + delta_h -6 kJ + -gamma 5.4 0 # Id: 1505802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Sr+2 + H+ + PO4-3 = SrHPO4 - log_k 14.8728 - delta_h 0 kJ - -gamma 0 0 + log_k 14.8728 + delta_h 0 kJ + -gamma 0 0 # Id: 8005800 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.10 25.0 -Sr+2 + 2H+ + PO4-3 = SrH2PO4+ - log_k 20.4019 - delta_h 0 kJ - -gamma 0 0 +Sr+2 + 2 H+ + PO4-3 = SrH2PO4+ + log_k 20.4019 + delta_h 0 kJ + -gamma 0 0 # Id: 8005801 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.10 20.0 Na+ + H+ + PO4-3 = NaHPO4- - log_k 13.445 - delta_h 0 kJ - -gamma 5.4 0 + log_k 13.445 + delta_h 0 kJ + -gamma 5.4 0 # Id: 5005800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 K+ + H+ + PO4-3 = KHPO4- - log_k 13.255 - delta_h 0 kJ - -gamma 5.4 0 + log_k 13.255 + delta_h 0 kJ + -gamma 5.4 0 # Id: 4105800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -H3AsO3 = AsO3-3 + 3H+ - log_k -34.744 - delta_h 84.726 kJ - -gamma 0 0 +H3AsO3 = AsO3-3 + 3 H+ + log_k -34.744 + delta_h 84.726 kJ + -gamma 0 0 # Id: 3300602 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -H3AsO3 = HAsO3-2 + 2H+ - log_k -21.33 - delta_h 59.4086 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +H3AsO3 = HAsO3-2 + 2 H+ + log_k -21.33 + delta_h 59.4086 kJ + -gamma 0 0 # Id: 3300601 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: H3AsO3 = H2AsO3- + H+ - log_k -9.29 - delta_h 27.41 kJ - -gamma 0 0 + log_k -9.29 + delta_h 27.41 kJ + -gamma 0 0 # Id: 3300600 - # log K source: NIST46.4 - # Delta H source: NIST2.1.1 + # log K source: NIST46.4 + # Delta H source: NIST2.1.1 #T and ionic strength: 0.00 25.0 H3AsO3 + H+ = H4AsO3+ - log_k -0.305 - delta_h 0 kJ - -gamma 0 0 + log_k -0.305 + delta_h 0 kJ + -gamma 0 0 # Id: 3300603 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -H3AsO4 = AsO4-3 + 3H+ - log_k -20.7 - delta_h 12.9 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +H3AsO4 = AsO4-3 + 3 H+ + log_k -20.7 + delta_h 12.9 kJ + -gamma 0 0 # Id: 3300613 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -H3AsO4 = HAsO4-2 + 2H+ - log_k -9.2 - delta_h -4.1 kJ - -gamma 0 0 +H3AsO4 = HAsO4-2 + 2 H+ + log_k -9.2 + delta_h -4.1 kJ + -gamma 0 0 # Id: 3300612 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 H3AsO4 = H2AsO4- + H+ - log_k -2.24 - delta_h -7.1 kJ - -gamma 0 0 + log_k -2.24 + delta_h -7.1 kJ + -gamma 0 0 # Id: 3300611 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Sb(OH)3 + H2O = Sb(OH)4- + H+ - log_k -12.0429 - delta_h 69.8519 kJ - -gamma 0 0 + log_k -12.0429 + delta_h 69.8519 kJ + -gamma 0 0 # Id: 7400020 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: Sb(OH)3 + H+ = Sb(OH)2+ + H2O - log_k 1.3853 - delta_h 0 kJ - -gamma 0 0 + log_k 1.3853 + delta_h 0 kJ + -gamma 0 0 # Id: 7403302 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: Sb(OH)3 = HSbO2 + H2O - log_k -0.0105 - delta_h -0.13 kJ - -gamma 0 0 + log_k -0.0105 + delta_h -0.13 kJ + -gamma 0 0 # Id: 7400021 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Sb(OH)3 = SbO2- + H2O + H+ - log_k -11.8011 - delta_h 70.1866 kJ - -gamma 0 0 + log_k -11.8011 + delta_h 70.1866 kJ + -gamma 0 0 # Id: 7403301 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: -Sb(OH)3 + H+ = SbO+ + 2H2O - log_k 0.9228 - delta_h 8.2425 kJ - -gamma 0 0 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +Sb(OH)3 + H+ = SbO+ + 2 H2O + log_k 0.9228 + delta_h 8.2425 kJ + -gamma 0 0 # Id: 7403300 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: -Sb(OH)6- = SbO3- + 3H2O - log_k 2.9319 - delta_h 0 kJ - -gamma 0 0 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +Sb(OH)6- = SbO3- + 3 H2O + log_k 2.9319 + delta_h 0 kJ + -gamma 0 0 # Id: 7410021 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: -Sb(OH)6- + 2H+ = SbO2+ + 4H2O - log_k 2.3895 - delta_h 0 kJ - -gamma 0 0 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: +Sb(OH)6- + 2 H+ = SbO2+ + 4 H2O + log_k 2.3895 + delta_h 0 kJ + -gamma 0 0 # Id: 7413300 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: H+ + CO3-2 = HCO3- - log_k 10.329 - delta_h -14.6 kJ - -gamma 5.4 0 + log_k 10.329 + delta_h -14.6 kJ + -gamma 5.4 0 # Id: 3301400 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -2H+ + CO3-2 = H2CO3 - log_k 16.681 - delta_h -23.76 kJ - -gamma 0 0 +2 H+ + CO3-2 = H2CO3 + log_k 16.681 + delta_h -23.76 kJ + -gamma 0 0 # Id: 3301401 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Pb+2 + 2CO3-2 = Pb(CO3)2-2 - log_k 9.938 - delta_h 0 kJ - -gamma 0 0 +Pb+2 + 2 CO3-2 = Pb(CO3)2-2 + log_k 9.938 + delta_h 0 kJ + -gamma 0 0 # Id: 6001400 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.50 25.0 Pb+2 + CO3-2 = PbCO3 - log_k 6.478 - delta_h 0 kJ - -gamma 0 0 + log_k 6.478 + delta_h 0 kJ + -gamma 0 0 # Id: 6001401 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.50 25.0 Pb+2 + CO3-2 + H+ = PbHCO3+ - log_k 13.2 - delta_h 0 kJ - -gamma 0 0 + log_k 13.2 + delta_h 0 kJ + -gamma 0 0 # Id: 6001402 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Zn+2 + CO3-2 = ZnCO3 - log_k 4.76 - delta_h 0 kJ - -gamma 0 0 + log_k 4.76 + delta_h 0 kJ + -gamma 0 0 # Id: 9501401 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Zn+2 + H+ + CO3-2 = ZnHCO3+ - log_k 11.829 - delta_h 0 kJ - -gamma 0 0 + log_k 11.829 + delta_h 0 kJ + -gamma 0 0 # Id: 9501400 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + CO3-2 = HgCO3 + 2H2O - log_k 18.272 - delta_h 0 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + CO3-2 = HgCO3 + 2 H2O + log_k 18.272 + delta_h 0 kJ + -gamma 0 0 # Id: 3611401 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.50 25.0 -Hg(OH)2 + 2H+ + 2CO3-2 = Hg(CO3)2-2 + 2H2O - log_k 21.772 - delta_h 0 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + 2 CO3-2 = Hg(CO3)2-2 + 2 H2O + log_k 21.772 + delta_h 0 kJ + -gamma 0 0 # Id: 3611402 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.50 25.0 -Hg(OH)2 + 3H+ + CO3-2 = HgHCO3+ + 2H2O - log_k 22.542 - delta_h 0 kJ - -gamma 0 0 +Hg(OH)2 + 3 H+ + CO3-2 = HgHCO3+ + 2 H2O + log_k 22.542 + delta_h 0 kJ + -gamma 0 0 # Id: 3611403 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.50 25.0 Cd+2 + CO3-2 = CdCO3 - log_k 4.3578 - delta_h 0 kJ - -gamma 0 0 + log_k 4.3578 + delta_h 0 kJ + -gamma 0 0 # Id: 1601401 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.10 25.0 Cd+2 + H+ + CO3-2 = CdHCO3+ - log_k 10.6863 - delta_h 0 kJ - -gamma 0 0 + log_k 10.6863 + delta_h 0 kJ + -gamma 0 0 # Id: 1601400 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 3.00 25.0 -Cd+2 + 2CO3-2 = Cd(CO3)2-2 - log_k 7.2278 - delta_h 0 kJ - -gamma 0 0 +Cd+2 + 2 CO3-2 = Cd(CO3)2-2 + log_k 7.2278 + delta_h 0 kJ + -gamma 0 0 # Id: 1601403 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.10 20.0 Cu+2 + CO3-2 = CuCO3 - log_k 6.77 - delta_h 0 kJ - -gamma 0 0 + log_k 6.77 + delta_h 0 kJ + -gamma 0 0 # Id: 2311400 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Cu+2 + H+ + CO3-2 = CuHCO3+ - log_k 12.129 - delta_h 0 kJ - -gamma 0 0 + log_k 12.129 + delta_h 0 kJ + -gamma 0 0 # Id: 2311402 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -Cu+2 + 2CO3-2 = Cu(CO3)2-2 - log_k 10.2 - delta_h 0 kJ - -gamma 0 0 +Cu+2 + 2 CO3-2 = Cu(CO3)2-2 + log_k 10.2 + delta_h 0 kJ + -gamma 0 0 # Id: 2311401 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Ni+2 + CO3-2 = NiCO3 - log_k 4.5718 - delta_h 0 kJ - -gamma 0 0 + log_k 4.5718 + delta_h 0 kJ + -gamma 0 0 # Id: 5401401 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.70 25.0 Ni+2 + H+ + CO3-2 = NiHCO3+ - log_k 12.4199 - delta_h 0 kJ - -gamma 0 0 + log_k 12.4199 + delta_h 0 kJ + -gamma 0 0 # Id: 5401400 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.70 25.0 Co+2 + CO3-2 = CoCO3 - log_k 4.228 - delta_h 0 kJ - -gamma 0 0 + log_k 4.228 + delta_h 0 kJ + -gamma 0 0 # Id: 2001400 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.50 25.0 Co+2 + H+ + CO3-2 = CoHCO3+ - log_k 12.2199 - delta_h 0 kJ - -gamma 0 0 + log_k 12.2199 + delta_h 0 kJ + -gamma 0 0 # Id: 2001401 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.70 25.0 Fe+2 + H+ + CO3-2 = FeHCO3+ - log_k 11.429 - delta_h 0 kJ - -gamma 6 0 + log_k 11.429 + delta_h 0 kJ + -gamma 6 0 # Id: 2801400 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Mn+2 + H+ + CO3-2 = MnHCO3+ - log_k 11.629 - delta_h -10.6 kJ - -gamma 5 0 + log_k 11.629 + delta_h -10.6 kJ + -gamma 5 0 # Id: 4701400 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 UO2+2 + CO3-2 = UO2CO3 - log_k 9.6 - delta_h 4 kJ - -gamma 0 0 + log_k 9.6 + delta_h 4 kJ + -gamma 0 0 # Id: 8931400 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -UO2+2 + 2CO3-2 = UO2(CO3)2-2 - log_k 16.9 - delta_h 16 kJ - -gamma 0 0 +UO2+2 + 2 CO3-2 = UO2(CO3)2-2 + log_k 16.9 + delta_h 16 kJ + -gamma 0 0 # Id: 8931401 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -UO2+2 + 3CO3-2 = UO2(CO3)3-4 - log_k 21.6 - delta_h -40 kJ - -gamma 0 0 +UO2+2 + 3 CO3-2 = UO2(CO3)3-4 + log_k 21.6 + delta_h -40 kJ + -gamma 0 0 # Id: 8931402 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Be+2 + CO3-2 = BeCO3 - log_k 6.2546 - delta_h 0 kJ - -gamma 0 0 + log_k 6.2546 + delta_h 0 kJ + -gamma 0 0 # Id: 1101401 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 3.00 25.0 Mg+2 + CO3-2 = MgCO3 - log_k 2.92 - delta_h 12 kJ - -gamma 0 0 + log_k 2.92 + delta_h 12 kJ + -gamma 0 0 # Id: 4601400 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Mg+2 + H+ + CO3-2 = MgHCO3+ - log_k 11.339 - delta_h -10.6 kJ - -gamma 4 0 + log_k 11.339 + delta_h -10.6 kJ + -gamma 4 0 # Id: 4601401 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Ca+2 + H+ + CO3-2 = CaHCO3+ - log_k 11.599 - delta_h 5.4 kJ - -gamma 6 0 + log_k 11.599 + delta_h 5.4 kJ + -gamma 6 0 # Id: 1501400 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 CO3-2 + Ca+2 = CaCO3 - log_k 3.2 - delta_h 16 kJ - -gamma 0 0 + log_k 3.2 + delta_h 16 kJ + -gamma 0 0 # Id: 1501401 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 Sr+2 + CO3-2 = SrCO3 - log_k 2.81 - delta_h 20 kJ - -gamma 0 0 + log_k 2.81 + delta_h 20 kJ + -gamma 0 0 # Id: 8001401 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Sr+2 + H+ + CO3-2 = SrHCO3+ - log_k 11.539 - delta_h 10.4 kJ - -gamma 6 0 + log_k 11.539 + delta_h 10.4 kJ + -gamma 6 0 # Id: 8001400 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Ba+2 + CO3-2 = BaCO3 - log_k 2.71 - delta_h 16 kJ - -gamma 0 0 + log_k 2.71 + delta_h 16 kJ + -gamma 0 0 # Id: 1001401 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Ba+2 + H+ + CO3-2 = BaHCO3+ - log_k 11.309 - delta_h 10.4 kJ - -gamma 6 0 + log_k 11.309 + delta_h 10.4 kJ + -gamma 6 0 # Id: 1001400 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Na+ + CO3-2 = NaCO3- - log_k 1.27 - delta_h -20.35 kJ - -gamma 5.4 0 + log_k 1.27 + delta_h -20.35 kJ + -gamma 5.4 0 # Id: 5001400 - # log K source: NIST46.3 - # Delta H source: NIST2.1.1 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 #T and ionic strength: 0.00 25.0 Na+ + H+ + CO3-2 = NaHCO3 - log_k 10.079 - delta_h -28.3301 kJ - -gamma 0 0 + log_k 10.079 + delta_h -28.3301 kJ + -gamma 0 0 # Id: 5001401 - # log K source: NIST46.3 - # Delta H source: NIST2.1.1 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 #T and ionic strength: 0.00 25.0 -H4SiO4 = H2SiO4-2 + 2H+ - log_k -23.04 - delta_h 61 kJ - -gamma 5.4 0 +H4SiO4 = H2SiO4-2 + 2 H+ + log_k -23.04 + delta_h 61 kJ + -gamma 5.4 0 # Id: 3307701 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 H4SiO4 = H3SiO4- + H+ - log_k -9.84 - delta_h 20 kJ - -gamma 4 0 + log_k -9.84 + delta_h 20 kJ + -gamma 4 0 # Id: 3307700 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 UO2+2 + H4SiO4 = UO2H3SiO4+ + H+ - log_k -1.9111 - delta_h 0 kJ - -gamma 0 0 + log_k -1.9111 + delta_h 0 kJ + -gamma 0 0 # Id: 8937700 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.10 25.0 H3BO3 = H2BO3- + H+ - log_k -9.236 - delta_h 13 kJ - -gamma 2.5 0 + log_k -9.236 + delta_h 13 kJ + -gamma 2.5 0 # Id: 3300900 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -2H3BO3 = H5(BO3)2- + H+ - log_k -9.306 - delta_h 8.4 kJ - -gamma 2.5 0 +2 H3BO3 = H5(BO3)2- + H+ + log_k -9.306 + delta_h 8.4 kJ + -gamma 2.5 0 # Id: 3300901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -3H3BO3 = H8(BO3)3- + H+ - log_k -7.306 - delta_h 29.4 kJ - -gamma 2.5 0 +3 H3BO3 = H8(BO3)3- + H+ + log_k -7.306 + delta_h 29.4 kJ + -gamma 2.5 0 # Id: 3300902 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Ag+ + H3BO3 = AgH2BO3 + H+ - log_k -8.036 - delta_h 0 kJ - -gamma 2.5 0 + log_k -8.036 + delta_h 0 kJ + -gamma 2.5 0 # Id: 200901 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Mg+2 + H3BO3 = MgH2BO3+ + H+ - log_k -7.696 - delta_h 13 kJ - -gamma 2.5 0 + log_k -7.696 + delta_h 13 kJ + -gamma 2.5 0 # Id: 4600901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Ca+2 + H3BO3 = CaH2BO3+ + H+ - log_k -7.476 - delta_h 17 kJ - -gamma 2.5 0 + log_k -7.476 + delta_h 17 kJ + -gamma 2.5 0 # Id: 1500901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Sr+2 + H3BO3 = SrH2BO3+ + H+ - log_k -7.686 - delta_h 17 kJ - -gamma 2.5 0 + log_k -7.686 + delta_h 17 kJ + -gamma 2.5 0 # Id: 8000901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Ba+2 + H3BO3 = BaH2BO3+ + H+ - log_k -7.746 - delta_h 17 kJ - -gamma 2.5 0 + log_k -7.746 + delta_h 17 kJ + -gamma 2.5 0 # Id: 1000901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Na+ + H3BO3 = NaH2BO3 + H+ - log_k -9.036 - delta_h 0 kJ - -gamma 2.5 0 + log_k -9.036 + delta_h 0 kJ + -gamma 2.5 0 # Id: 5000901 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 CrO4-2 + H+ = HCrO4- - log_k 6.51 - delta_h 2 kJ - -gamma 0 0 + log_k 6.51 + delta_h 2 kJ + -gamma 0 0 # Id: 2123300 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -CrO4-2 + 2H+ = H2CrO4 - log_k 6.4188 - delta_h 39 kJ - -gamma 0 0 +CrO4-2 + 2 H+ = H2CrO4 + log_k 6.4188 + delta_h 39 kJ + -gamma 0 0 # Id: 2123301 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 20.0 -2CrO4-2 + 2H+ = Cr2O7-2 + H2O - log_k 14.56 - delta_h -15 kJ - -gamma 0 0 +2 CrO4-2 + 2 H+ = Cr2O7-2 + H2O + log_k 14.56 + delta_h -15 kJ + -gamma 0 0 # Id: 2123302 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -CrO4-2 + Cl- + 2H+ = CrO3Cl- + H2O - log_k 7.3086 - delta_h 0 kJ - -gamma 0 0 +CrO4-2 + Cl- + 2 H+ = CrO3Cl- + H2O + log_k 7.3086 + delta_h 0 kJ + -gamma 0 0 # Id: 2121800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -CrO4-2 + SO4-2 + 2H+ = CrO3SO4-2 + H2O - log_k 8.9937 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +CrO4-2 + SO4-2 + 2 H+ = CrO3SO4-2 + H2O + log_k 8.9937 + delta_h 0 kJ + -gamma 0 0 # Id: 2127320 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -CrO4-2 + 4H+ + PO4-3 = CrO3H2PO4- + H2O - log_k 29.3634 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +CrO4-2 + 4 H+ + PO4-3 = CrO3H2PO4- + H2O + log_k 29.3634 + delta_h 0 kJ + -gamma 0 0 # Id: 2125800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -CrO4-2 + 3H+ + PO4-3 = CrO3HPO4-2 + H2O - log_k 26.6806 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +CrO4-2 + 3 H+ + PO4-3 = CrO3HPO4-2 + H2O + log_k 26.6806 + delta_h 0 kJ + -gamma 0 0 # Id: 2125801 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: CrO4-2 + Na+ = NaCrO4- - log_k 0.6963 - delta_h 0 kJ - -gamma 0 0 + log_k 0.6963 + delta_h 0 kJ + -gamma 0 0 # Id: 5002120 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: K+ + CrO4-2 = KCrO4- - log_k 0.57 - delta_h 0 kJ - -gamma 0 0 + log_k 0.57 + delta_h 0 kJ + -gamma 0 0 # Id: 4102120 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 18.0 MoO4-2 + H+ = HMoO4- - log_k 4.2988 - delta_h 20 kJ - -gamma 0 0 + log_k 4.2988 + delta_h 20 kJ + -gamma 0 0 # Id: 3304801 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 20.0 -MoO4-2 + 2H+ = H2MoO4 - log_k 8.1636 - delta_h -26 kJ - -gamma 0 0 +MoO4-2 + 2 H+ = H2MoO4 + log_k 8.1636 + delta_h -26 kJ + -gamma 0 0 # Id: 3304802 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 20.0 -7MoO4-2 + 8H+ = Mo7O24-6 + 4H2O - log_k 52.99 - delta_h -228 kJ - -gamma 0 0 +7 MoO4-2 + 8 H+ = Mo7O24-6 + 4 H2O + log_k 52.99 + delta_h -228 kJ + -gamma 0 0 # Id: 3304803 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 -7MoO4-2 + 9H+ = HMo7O24-5 + 4H2O - log_k 59.3768 - delta_h -218 kJ - -gamma 0 0 +7 MoO4-2 + 9 H+ = HMo7O24-5 + 4 H2O + log_k 59.3768 + delta_h -218 kJ + -gamma 0 0 # Id: 3304804 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 -7MoO4-2 + 10H+ = H2Mo7O24-4 + 4H2O - log_k 64.159 - delta_h -215 kJ - -gamma 0 0 +7 MoO4-2 + 10 H+ = H2Mo7O24-4 + 4 H2O + log_k 64.159 + delta_h -215 kJ + -gamma 0 0 # Id: 3304805 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 -7MoO4-2 + 11H+ = H3Mo7O24-3 + 4H2O - log_k 67.405 - delta_h -217 kJ - -gamma 0 0 +7 MoO4-2 + 11 H+ = H3Mo7O24-3 + 4 H2O + log_k 67.405 + delta_h -217 kJ + -gamma 0 0 # Id: 3304806 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 1.00 25.0 -6MoO4-2 + Al+3 + 6H+ = AlMo6O21-3 + 3H2O - log_k 54.9925 - delta_h 0 kJ - -gamma 0 0 +6 MoO4-2 + Al+3 + 6 H+ = AlMo6O21-3 + 3 H2O + log_k 54.9925 + delta_h 0 kJ + -gamma 0 0 # Id: 304801 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.50 25.0 -MoO4-2 + 2Ag+ = Ag2MoO4 - log_k -0.4219 - delta_h -1.18 kJ - -gamma 0 0 +MoO4-2 + 2 Ag+ = Ag2MoO4 + log_k -0.4219 + delta_h -1.18 kJ + -gamma 0 0 # Id: 204801 - # log K source: Bard85 - # Delta H source: Bard85 - #T and ionic strength: -VO2+ + 2H2O = VO4-3 + 4H+ - log_k -30.2 - delta_h -25 kJ - -gamma 0 0 + # log K source: Bard85 + # Delta H source: Bard85 + #T and ionic strength: +VO2+ + 2 H2O = VO4-3 + 4 H+ + log_k -30.2 + delta_h -25 kJ + -gamma 0 0 # Id: 9033303 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -VO2+ + 2H2O = HVO4-2 + 3H+ - log_k -15.9 - delta_h 0 kJ - -gamma 0 0 +VO2+ + 2 H2O = HVO4-2 + 3 H+ + log_k -15.9 + delta_h 0 kJ + -gamma 0 0 # Id: 9033302 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -VO2+ + 2H2O = H2VO4- + 2H+ - log_k -7.3 - delta_h 0 kJ - -gamma 0 0 +VO2+ + 2 H2O = H2VO4- + 2 H+ + log_k -7.3 + delta_h 0 kJ + -gamma 0 0 # Id: 9033301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -VO2+ + 2H2O = H3VO4 + H+ - log_k -3.3 - delta_h 44.4759 kJ - -gamma 0 0 +VO2+ + 2 H2O = H3VO4 + H+ + log_k -3.3 + delta_h 44.4759 kJ + -gamma 0 0 # Id: 9033300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -2VO2+ + 3H2O = V2O7-4 + 6H+ - log_k -31.24 - delta_h -28 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +2 VO2+ + 3 H2O = V2O7-4 + 6 H+ + log_k -31.24 + delta_h -28 kJ + -gamma 0 0 # Id: 9030020 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -2VO2+ + 3H2O = HV2O7-3 + 5H+ - log_k -20.67 - delta_h 0 kJ - -gamma 0 0 +2 VO2+ + 3 H2O = HV2O7-3 + 5 H+ + log_k -20.67 + delta_h 0 kJ + -gamma 0 0 # Id: 9030021 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 -2VO2+ + 3H2O = H3V2O7- + 3H+ - log_k -3.79 - delta_h 0 kJ - -gamma 0 0 +2 VO2+ + 3 H2O = H3V2O7- + 3 H+ + log_k -3.79 + delta_h 0 kJ + -gamma 0 0 # Id: 9030022 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -3VO2+ + 3H2O = V3O9-3 + 6H+ - log_k -15.88 - delta_h 0 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +3 VO2+ + 3 H2O = V3O9-3 + 6 H+ + log_k -15.88 + delta_h 0 kJ + -gamma 0 0 # Id: 9030023 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: -4VO2+ + 4H2O = V4O12-4 + 8H+ - log_k -20.56 - delta_h -87 kJ - -gamma 0 0 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: +4 VO2+ + 4 H2O = V4O12-4 + 8 H+ + log_k -20.56 + delta_h -87 kJ + -gamma 0 0 # Id: 9030024 - # log K source: NIST46.3 - # Delta H source: NIST46.3 + # log K source: NIST46.3 + # Delta H source: NIST46.3 #T and ionic strength: 0.00 25.0 -10VO2+ + 8H2O = V10O28-6 + 16H+ - log_k -24.0943 - delta_h 0 kJ - -gamma 0 0 +10 VO2+ + 8 H2O = V10O28-6 + 16 H+ + log_k -24.0943 + delta_h 0 kJ + -gamma 0 0 # Id: 9030025 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.10 20.0 -10VO2+ + 8H2O = HV10O28-5 + 15H+ - log_k -15.9076 - delta_h 90.0397 kJ - -gamma 0 0 +10 VO2+ + 8 H2O = HV10O28-5 + 15 H+ + log_k -15.9076 + delta_h 90.0397 kJ + -gamma 0 0 # Id: 9030026 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 #T and ionic strength: 0.10 20.0 -10VO2+ + 8H2O = H2V10O28-4 + 14H+ - log_k -10.7 - delta_h 0 kJ - -gamma 0 0 +10 VO2+ + 8 H2O = H2V10O28-4 + 14 H+ + log_k -10.7 + delta_h 0 kJ + -gamma 0 0 # Id: 9030027 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 #T and ionic strength: 0.00 25.0 Benzoate- + H+ = H(Benzoate) - log_k 4.202 - delta_h -0.4602 kJ - -gamma 0 0 + log_k 4.202 + delta_h -0.4602 kJ + -gamma 0 0 # Id: 3309171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Benzoate- + Pb+2 = Pb(Benzoate)+ - log_k 2.4 - delta_h 0 kJ - -gamma 0 0 + log_k 2.4 + delta_h 0 kJ + -gamma 0 0 # Id: 6009171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Benzoate- + Al+3 = Al(Benzoate)+2 - log_k 2.05 - delta_h 0 kJ - -gamma 0 0 + log_k 2.05 + delta_h 0 kJ + -gamma 0 0 # Id: 309171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Benzoate- + Al+3 + H2O = AlOH(Benzoate)+ + H+ - log_k -0.56 - delta_h 0 kJ - -gamma 0 0 + log_k -0.56 + delta_h 0 kJ + -gamma 0 0 # Id: 309172 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Benzoate- + Zn+2 = Zn(Benzoate)+ - log_k 1.7 - delta_h 0 kJ - -gamma 0 0 + log_k 1.7 + delta_h 0 kJ + -gamma 0 0 # Id: 9509171 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Benzoate- + Cd+2 = Cd(Benzoate)+ - log_k 1.8 - delta_h 0 kJ - -gamma 0 0 + log_k 1.8 + delta_h 0 kJ + -gamma 0 0 # Id: 1609171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2Benzoate- + Cd+2 = Cd(Benzoate)2 - log_k 1.82 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2 Benzoate- + Cd+2 = Cd(Benzoate)2 + log_k 1.82 + delta_h 0 kJ + -gamma 0 0 # Id: 1609172 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Benzoate- + Cu+2 = Cu(Benzoate)+ - log_k 2.19 - delta_h 0 kJ - -gamma 0 0 + log_k 2.19 + delta_h 0 kJ + -gamma 0 0 # Id: 2319171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Benzoate- + Ag+ = Ag(Benzoate) - log_k 0.91 - delta_h 0 kJ - -gamma 0 0 + log_k 0.91 + delta_h 0 kJ + -gamma 0 0 # Id: 209171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Benzoate- + Ni+2 = Ni(Benzoate)+ - log_k 1.86 - delta_h 0 kJ - -gamma 0 0 + log_k 1.86 + delta_h 0 kJ + -gamma 0 0 # Id: 5409171 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Co+2 + Benzoate- = Co(Benzoate)+ - log_k 1.0537 - delta_h 12 kJ - -gamma 0 0 + log_k 1.0537 + delta_h 12 kJ + -gamma 0 0 # Id: 2009171 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.50 30.0 Benzoate- + Mn+2 = Mn(Benzoate)+ - log_k 2.06 - delta_h 0 kJ - -gamma 0 0 + log_k 2.06 + delta_h 0 kJ + -gamma 0 0 # Id: 4709171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Benzoate- + Mg+2 = Mg(Benzoate)+ - log_k 1.26 - delta_h 0 kJ - -gamma 0 0 + log_k 1.26 + delta_h 0 kJ + -gamma 0 0 # Id: 4609171 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Benzoate- + Ca+2 = Ca(Benzoate)+ - log_k 1.55 - delta_h 0 kJ - -gamma 0 0 + log_k 1.55 + delta_h 0 kJ + -gamma 0 0 # Id: 1509171 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Phenylacetate- + H+ = H(Phenylacetate) - log_k 4.31 - delta_h 2.1757 kJ - -gamma 0 0 + log_k 4.31 + delta_h 2.1757 kJ + -gamma 0 0 # Id: 3309181 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Phenylacetate- + Zn+2 = Zn(Phenylacetate)+ - log_k 1.57 - delta_h 0 kJ - -gamma 0 0 + log_k 1.57 + delta_h 0 kJ + -gamma 0 0 # Id: 9509181 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Phenylacetate- + Cu+2 = Cu(Phenylacetate)+ - log_k 1.97 - delta_h 0 kJ - -gamma 0 0 + log_k 1.97 + delta_h 0 kJ + -gamma 0 0 # Id: 2319181 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Phenylacetate- = Co(Phenylacetate)+ - log_k 0.591 - delta_h 0 kJ - -gamma 0 0 + log_k 0.591 + delta_h 0 kJ + -gamma 0 0 # Id: 2009181 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 2.00 25.0 -Co+2 + 2Phenylacetate- = Co(Phenylacetate)2 - log_k 0.4765 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 2 Phenylacetate- = Co(Phenylacetate)2 + log_k 0.4765 + delta_h 0 kJ + -gamma 0 0 # Id: 2009182 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 2.00 25.0 Isophthalate-2 + H+ = H(Isophthalate)- - log_k 4.5 - delta_h 1.6736 kJ - -gamma 0 0 + log_k 4.5 + delta_h 1.6736 kJ + -gamma 0 0 # Id: 3309201 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Isophthalate-2 + 2H+ = H2(Isophthalate) - log_k 8 - delta_h 1.6736 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Isophthalate-2 + 2 H+ = H2(Isophthalate) + log_k 8 + delta_h 1.6736 kJ + -gamma 0 0 # Id: 3309202 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Isophthalate-2 + Pb+2 = Pb(Isophthalate) - log_k 2.99 - delta_h 0 kJ - -gamma 0 0 + log_k 2.99 + delta_h 0 kJ + -gamma 0 0 # Id: 6009201 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2Isophthalate-2 + Pb+2 = Pb(Isophthalate)2-2 - log_k 4.18 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2 Isophthalate-2 + Pb+2 = Pb(Isophthalate)2-2 + log_k 4.18 + delta_h 0 kJ + -gamma 0 0 # Id: 6009202 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Isophthalate-2 + Pb+2 + H+ = PbH(Isophthalate)+ - log_k 6.69 - delta_h 0 kJ - -gamma 0 0 + log_k 6.69 + delta_h 0 kJ + -gamma 0 0 # Id: 6009203 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Isophthalate-2 + Cd+2 = Cd(Isophthalate) - log_k 2.15 - delta_h 0 kJ - -gamma 0 0 + log_k 2.15 + delta_h 0 kJ + -gamma 0 0 # Id: 1609201 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2Isophthalate-2 + Cd+2 = Cd(Isophthalate)2-2 - log_k 2.99 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2 Isophthalate-2 + Cd+2 = Cd(Isophthalate)2-2 + log_k 2.99 + delta_h 0 kJ + -gamma 0 0 # Id: 1609202 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Isophthalate-2 + Cd+2 + H+ = CdH(Isophthalate)+ - log_k 5.73 - delta_h 0 kJ - -gamma 0 0 + log_k 5.73 + delta_h 0 kJ + -gamma 0 0 # Id: 1609203 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Isophthalate-2 + Ca+2 = Ca(Isophthalate) - log_k 2 - delta_h 0 kJ - -gamma 0 0 + log_k 2 + delta_h 0 kJ + -gamma 0 0 # Id: 1509200 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Isophthalate-2 + Ba+2 = Ba(Isophthalate) - log_k 1.55 - delta_h 0 kJ - -gamma 0 0 + log_k 1.55 + delta_h 0 kJ + -gamma 0 0 # Id: 1009201 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Diethylamine = H(Diethylamine)+ - log_k 10.933 - delta_h -53.1368 kJ - -gamma 0 0 + log_k 10.933 + delta_h -53.1368 kJ + -gamma 0 0 # Id: 3309551 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Diethylamine = Zn(Diethylamine)+2 - log_k 2.74 - delta_h 0 kJ - -gamma 0 0 + log_k 2.74 + delta_h 0 kJ + -gamma 0 0 # Id: 9509551 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 2Diethylamine = Zn(Diethylamine)2+2 - log_k 5.27 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 2 Diethylamine = Zn(Diethylamine)2+2 + log_k 5.27 + delta_h 0 kJ + -gamma 0 0 # Id: 9509552 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 3Diethylamine = Zn(Diethylamine)3+2 - log_k 7.71 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 3 Diethylamine = Zn(Diethylamine)3+2 + log_k 7.71 + delta_h 0 kJ + -gamma 0 0 # Id: 9509553 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 4Diethylamine = Zn(Diethylamine)4+2 - log_k 9.84 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 4 Diethylamine = Zn(Diethylamine)4+2 + log_k 9.84 + delta_h 0 kJ + -gamma 0 0 # Id: 9509554 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + Diethylamine = Cd(Diethylamine)+2 - log_k 2.73 - delta_h 0 kJ - -gamma 0 0 + log_k 2.73 + delta_h 0 kJ + -gamma 0 0 # Id: 1609551 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 2Diethylamine = Cd(Diethylamine)2+2 - log_k 4.86 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 2 Diethylamine = Cd(Diethylamine)2+2 + log_k 4.86 + delta_h 0 kJ + -gamma 0 0 # Id: 1609552 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 3Diethylamine = Cd(Diethylamine)3+2 - log_k 6.37 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 3 Diethylamine = Cd(Diethylamine)3+2 + log_k 6.37 + delta_h 0 kJ + -gamma 0 0 # Id: 1609553 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 4Diethylamine = Cd(Diethylamine)4+2 - log_k 7.32 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 4 Diethylamine = Cd(Diethylamine)4+2 + log_k 7.32 + delta_h 0 kJ + -gamma 0 0 # Id: 1609554 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ag+ + Diethylamine = Ag(Diethylamine)+ - log_k 2.98 - delta_h 0 kJ - -gamma 0 0 + log_k 2.98 + delta_h 0 kJ + -gamma 0 0 # Id: 209551 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Diethylamine = Ag(Diethylamine)2+ - log_k 6.38 - delta_h -44.7688 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2 Diethylamine = Ag(Diethylamine)2+ + log_k 6.38 + delta_h -44.7688 kJ + -gamma 0 0 # Id: 209552 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Diethylamine = Ni(Diethylamine)+2 - log_k 2.78 - delta_h 0 kJ - -gamma 0 0 + log_k 2.78 + delta_h 0 kJ + -gamma 0 0 # Id: 5409551 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 2Diethylamine = Ni(Diethylamine)2+2 - log_k 4.97 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 2 Diethylamine = Ni(Diethylamine)2+2 + log_k 4.97 + delta_h 0 kJ + -gamma 0 0 # Id: 5409552 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 3Diethylamine = Ni(Diethylamine)3+2 - log_k 6.72 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 3 Diethylamine = Ni(Diethylamine)3+2 + log_k 6.72 + delta_h 0 kJ + -gamma 0 0 # Id: 5409553 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 4Diethylamine = Ni(Diethylamine)4+2 - log_k 7.93 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 4 Diethylamine = Ni(Diethylamine)4+2 + log_k 7.93 + delta_h 0 kJ + -gamma 0 0 # Id: 5409554 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 5Diethylamine = Ni(Diethylamine)5+2 - log_k 8.87 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 5 Diethylamine = Ni(Diethylamine)5+2 + log_k 8.87 + delta_h 0 kJ + -gamma 0 0 # Id: 5409555 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: H+ + Butylamine = H(Butylamine)+ - log_k 10.64 - delta_h -58.2831 kJ - -gamma 0 0 + log_k 10.64 + delta_h -58.2831 kJ + -gamma 0 0 # Id: 3309561 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Butylamine + 2H+ = Hg(Butylamine)+2 + 2H2O - log_k 14.84 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Butylamine + 2 H+ = Hg(Butylamine)+2 + 2 H2O + log_k 14.84 + delta_h 0 kJ + -gamma 0 0 # Id: 3619561 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + 2Butylamine + 2H+ = Hg(Butylamine)2+2 + 2H2O - log_k 24.24 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 2 Butylamine + 2 H+ = Hg(Butylamine)2+2 + 2 H2O + log_k 24.24 + delta_h 0 kJ + -gamma 0 0 # Id: 3619562 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + 3Butylamine + 2H+ = Hg(Butylamine)3+2 + 2H2O - log_k 25.1 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 3 Butylamine + 2 H+ = Hg(Butylamine)3+2 + 2 H2O + log_k 25.1 + delta_h 0 kJ + -gamma 0 0 # Id: 3619563 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + 4Butylamine + 2H+ = Hg(Butylamine)4+2 + 2H2O - log_k 26.1 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 4 Butylamine + 2 H+ = Hg(Butylamine)4+2 + 2 H2O + log_k 26.1 + delta_h 0 kJ + -gamma 0 0 # Id: 3619564 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Butylamine = Ag(Butylamine)+ - log_k 3.42 - delta_h -16.736 kJ - -gamma 0 0 + log_k 3.42 + delta_h -16.736 kJ + -gamma 0 0 # Id: 209561 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Butylamine = Ag(Butylamine)2+ - log_k 7.47 - delta_h -52.7184 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2 Butylamine = Ag(Butylamine)2+ + log_k 7.47 + delta_h -52.7184 kJ + -gamma 0 0 # Id: 209562 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Methylamine = H(Methylamine)+ - log_k 10.64 - delta_h -55.2288 kJ - -gamma 0 0 + log_k 10.64 + delta_h -55.2288 kJ + -gamma 0 0 # Id: 3309581 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Methylamine = Cd(Methylamine)+2 - log_k 2.75 - delta_h 0 kJ - -gamma 0 0 + log_k 2.75 + delta_h 0 kJ + -gamma 0 0 # Id: 1609581 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 2Methylamine = Cd(Methylamine)2+2 - log_k 4.81 - delta_h -29.288 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2 Methylamine = Cd(Methylamine)2+2 + log_k 4.81 + delta_h -29.288 kJ + -gamma 0 0 # Id: 1609582 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 3Methylamine = Cd(Methylamine)3+2 - log_k 5.94 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 3 Methylamine = Cd(Methylamine)3+2 + log_k 5.94 + delta_h 0 kJ + -gamma 0 0 # Id: 1609583 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 4Methylamine = Cd(Methylamine)4+2 - log_k 6.55 - delta_h -58.576 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 4 Methylamine = Cd(Methylamine)4+2 + log_k 6.55 + delta_h -58.576 kJ + -gamma 0 0 # Id: 1609584 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Methylamine + 2H+ = Hg(Methylamine)+2 + 2H2O - log_k 14.76 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Methylamine + 2 H+ = Hg(Methylamine)+2 + 2 H2O + log_k 14.76 + delta_h 0 kJ + -gamma 0 0 # Id: 3619581 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + 2Methylamine + 2H+ = Hg(Methylamine)2+2 + 2H2O - log_k 23.96 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 2 Methylamine + 2 H+ = Hg(Methylamine)2+2 + 2 H2O + log_k 23.96 + delta_h 0 kJ + -gamma 0 0 # Id: 3619582 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + 3Methylamine + 2H+ = Hg(Methylamine)3+2 + 2H2O - log_k 24.3 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 3 Methylamine + 2 H+ = Hg(Methylamine)3+2 + 2 H2O + log_k 24.3 + delta_h 0 kJ + -gamma 0 0 # Id: 3619583 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + 4Methylamine + 2H+ = Hg(Methylamine)4+2 + 2H2O - log_k 24.6 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 4 Methylamine + 2 H+ = Hg(Methylamine)4+2 + 2 H2O + log_k 24.6 + delta_h 0 kJ + -gamma 0 0 # Id: 3619584 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Methylamine = Cu(Methylamine)+2 - log_k 4.11 - delta_h 0 kJ - -gamma 0 0 + log_k 4.11 + delta_h 0 kJ + -gamma 0 0 # Id: 2319581 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Methylamine = Cu(Methylamine)2+2 - log_k 7.51 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2 Methylamine = Cu(Methylamine)2+2 + log_k 7.51 + delta_h 0 kJ + -gamma 0 0 # Id: 2319582 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 3Methylamine = Cu(Methylamine)3+2 - log_k 10.21 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 3 Methylamine = Cu(Methylamine)3+2 + log_k 10.21 + delta_h 0 kJ + -gamma 0 0 # Id: 2319583 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 4Methylamine = Cu(Methylamine)4+2 - log_k 12.08 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 4 Methylamine = Cu(Methylamine)4+2 + log_k 12.08 + delta_h 0 kJ + -gamma 0 0 # Id: 2319584 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Methylamine = Ag(Methylamine)+ - log_k 3.07 - delta_h -12.552 kJ - -gamma 0 0 + log_k 3.07 + delta_h -12.552 kJ + -gamma 0 0 # Id: 209581 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Methylamine = Ag(Methylamine)2+ - log_k 6.89 - delta_h -48.9528 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2 Methylamine = Ag(Methylamine)2+ + log_k 6.89 + delta_h -48.9528 kJ + -gamma 0 0 # Id: 209582 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Methylamine = Ni(Methylamine)+2 - log_k 2.23 - delta_h 0 kJ - -gamma 0 0 + log_k 2.23 + delta_h 0 kJ + -gamma 0 0 # Id: 5409581 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Dimethylamine = H(Dimethylamine)+ - log_k 10.774 - delta_h -50.208 kJ - -gamma 0 0 + log_k 10.774 + delta_h -50.208 kJ + -gamma 0 0 # Id: 3309591 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Dimethylamine = Ag(Dimethylamine)2+ - log_k 5.37 - delta_h -40.5848 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2 Dimethylamine = Ag(Dimethylamine)2+ + log_k 5.37 + delta_h -40.5848 kJ + -gamma 0 0 # Id: 209591 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Dimethylamine = Ni(Dimethylamine)+2 - log_k 1.47 - delta_h 0 kJ - -gamma 0 0 + log_k 1.47 + delta_h 0 kJ + -gamma 0 0 # Id: 5409591 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Hexylamine = H(Hexylamine)+ - log_k 10.63 - delta_h -58.576 kJ - -gamma 0 0 + log_k 10.63 + delta_h -58.576 kJ + -gamma 0 0 # Id: 3309611 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Hexylamine = Ag(Hexylamine)+ - log_k 3.54 - delta_h -25.104 kJ - -gamma 0 0 + log_k 3.54 + delta_h -25.104 kJ + -gamma 0 0 # Id: 209611 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Hexylamine = Ag(Hexylamine)2+ - log_k 7.55 - delta_h -53.1368 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2 Hexylamine = Ag(Hexylamine)2+ + log_k 7.55 + delta_h -53.1368 kJ + -gamma 0 0 # Id: 209612 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Ethylenediamine = H(Ethylenediamine)+ - log_k 9.928 - delta_h -49.7896 kJ - -gamma 0 0 + log_k 9.928 + delta_h -49.7896 kJ + -gamma 0 0 # Id: 3309631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2H+ + Ethylenediamine = H2(Ethylenediamine)+2 - log_k 16.776 - delta_h -95.3952 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2 H+ + Ethylenediamine = H2(Ethylenediamine)+2 + log_k 16.776 + delta_h -95.3952 kJ + -gamma 0 0 # Id: 3309632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Ethylenediamine = Pb(Ethylenediamine)+2 - log_k 5.04 - delta_h 0 kJ - -gamma 0 0 + log_k 5.04 + delta_h 0 kJ + -gamma 0 0 # Id: 6009631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Pb+2 + 2Ethylenediamine = Pb(Ethylenediamine)2+2 - log_k 8.5 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + 2 Ethylenediamine = Pb(Ethylenediamine)2+2 + log_k 8.5 + delta_h 0 kJ + -gamma 0 0 # Id: 6009632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Ethylenediamine = Zn(Ethylenediamine)+2 - log_k 5.66 - delta_h -29.288 kJ - -gamma 0 0 + log_k 5.66 + delta_h -29.288 kJ + -gamma 0 0 # Id: 9509631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 2Ethylenediamine = Zn(Ethylenediamine)2+2 - log_k 10.6 - delta_h -48.116 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2 Ethylenediamine = Zn(Ethylenediamine)2+2 + log_k 10.6 + delta_h -48.116 kJ + -gamma 0 0 # Id: 9509632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 3Ethylenediamine = Zn(Ethylenediamine)3+2 - log_k 13.9 - delta_h -71.5464 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 3 Ethylenediamine = Zn(Ethylenediamine)3+2 + log_k 13.9 + delta_h -71.5464 kJ + -gamma 0 0 # Id: 9509633 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Ethylenediamine = Cd(Ethylenediamine)+2 - log_k 5.41 - delta_h -28.4512 kJ - -gamma 0 0 + log_k 5.41 + delta_h -28.4512 kJ + -gamma 0 0 # Id: 1609631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 2Ethylenediamine = Cd(Ethylenediamine)2+2 - log_k 9.9 - delta_h -55.6472 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2 Ethylenediamine = Cd(Ethylenediamine)2+2 + log_k 9.9 + delta_h -55.6472 kJ + -gamma 0 0 # Id: 1609632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 3Ethylenediamine = Cd(Ethylenediamine)3+2 - log_k 11.6 - delta_h -82.4248 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 3 Ethylenediamine = Cd(Ethylenediamine)3+2 + log_k 11.6 + delta_h -82.4248 kJ + -gamma 0 0 # Id: 1609633 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Ethylenediamine + 2H+ = Hg(Ethylenediamine)+2 + 2H2O - log_k 20.4 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Ethylenediamine + 2 H+ = Hg(Ethylenediamine)+2 + 2 H2O + log_k 20.4 + delta_h 0 kJ + -gamma 0 0 # Id: 3619631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + 2Ethylenediamine + 2H+ = Hg(Ethylenediamine)2+2 + 2H2O - log_k 29.3 - delta_h -173.218 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 2 Ethylenediamine + 2 H+ = Hg(Ethylenediamine)2+2 + 2 H2O + log_k 29.3 + delta_h -173.218 kJ + -gamma 0 0 # Id: 3619632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + 2Ethylenediamine + 3H+ = HgH(Ethylenediamine)2+3 + 2H2O - log_k 34.7 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 2 Ethylenediamine + 3 H+ = HgH(Ethylenediamine)2+3 + 2 H2O + log_k 34.7 + delta_h 0 kJ + -gamma 0 0 # Id: 3619633 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + 2Ethylenediamine = Cu(Ethylenediamine)2+ - log_k 11.2 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 2 Ethylenediamine = Cu(Ethylenediamine)2+ + log_k 11.2 + delta_h 0 kJ + -gamma 0 0 # Id: 2309631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Ethylenediamine = Cu(Ethylenediamine)+2 - log_k 10.5 - delta_h -52.7184 kJ - -gamma 0 0 + log_k 10.5 + delta_h -52.7184 kJ + -gamma 0 0 # Id: 2319631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Ethylenediamine = Cu(Ethylenediamine)2+2 - log_k 19.6 - delta_h -105.437 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2 Ethylenediamine = Cu(Ethylenediamine)2+2 + log_k 19.6 + delta_h -105.437 kJ + -gamma 0 0 # Id: 2319632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Ethylenediamine = Ag(Ethylenediamine)+ - log_k 4.6 - delta_h -48.9528 kJ - -gamma 0 0 + log_k 4.6 + delta_h -48.9528 kJ + -gamma 0 0 # Id: 209631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Ethylenediamine = Ag(Ethylenediamine)2+ - log_k 7.5 - delta_h -52.3 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2 Ethylenediamine = Ag(Ethylenediamine)2+ + log_k 7.5 + delta_h -52.3 kJ + -gamma 0 0 # Id: 209632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Ethylenediamine + H+ = AgH(Ethylenediamine)+2 - log_k 11.99 - delta_h -75.312 kJ - -gamma 0 0 + log_k 11.99 + delta_h -75.312 kJ + -gamma 0 0 # Id: 209633 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2Ag+ + Ethylenediamine = Ag2(Ethylenediamine)+2 - log_k 6.5 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2 Ag+ + Ethylenediamine = Ag2(Ethylenediamine)+2 + log_k 6.5 + delta_h 0 kJ + -gamma 0 0 # Id: 209634 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2Ag+ + 2Ethylenediamine = Ag2(Ethylenediamine)2+2 - log_k 12.7 - delta_h -97.0688 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2 Ag+ + 2 Ethylenediamine = Ag2(Ethylenediamine)2+2 + log_k 12.7 + delta_h -97.0688 kJ + -gamma 0 0 # Id: 209635 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Ethylenediamine + 2H+ = Ag(HEthylenediamine)2+3 - log_k 24 - delta_h -150.206 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2 Ethylenediamine + 2 H+ = Ag(HEthylenediamine)2+3 + log_k 24 + delta_h -150.206 kJ + -gamma 0 0 # Id: 209636 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Ethylenediamine + H+ = AgH(Ethylenediamine)2+2 - log_k 8.4 - delta_h -47.6976 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2 Ethylenediamine + H+ = AgH(Ethylenediamine)2+2 + log_k 8.4 + delta_h -47.6976 kJ + -gamma 0 0 # Id: 209637 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Ethylenediamine = Ni(Ethylenediamine)+2 - log_k 7.32 - delta_h -37.656 kJ - -gamma 0 0 + log_k 7.32 + delta_h -37.656 kJ + -gamma 0 0 # Id: 5409631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 2Ethylenediamine = Ni(Ethylenediamine)2+2 - log_k 13.5 - delta_h -76.5672 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2 Ethylenediamine = Ni(Ethylenediamine)2+2 + log_k 13.5 + delta_h -76.5672 kJ + -gamma 0 0 # Id: 5409632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 3Ethylenediamine = Ni(Ethylenediamine)3+2 - log_k 17.6 - delta_h -117.152 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 3 Ethylenediamine = Ni(Ethylenediamine)3+2 + log_k 17.6 + delta_h -117.152 kJ + -gamma 0 0 # Id: 5409633 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Ethylenediamine = Co(Ethylenediamine)+2 - log_k 5.5 - delta_h -28 kJ - -gamma 0 0 + log_k 5.5 + delta_h -28 kJ + -gamma 0 0 # Id: 2009631 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 -Co+2 + 2Ethylenediamine = Co(Ethylenediamine)2+2 - log_k 10.1 - delta_h -58.5 kJ - -gamma 0 0 +Co+2 + 2 Ethylenediamine = Co(Ethylenediamine)2+2 + log_k 10.1 + delta_h -58.5 kJ + -gamma 0 0 # Id: 2009632 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 -Co+2 + 3Ethylenediamine = Co(Ethylenediamine)3+2 - log_k 13.2 - delta_h -92.8 kJ - -gamma 0 0 +Co+2 + 3 Ethylenediamine = Co(Ethylenediamine)3+2 + log_k 13.2 + delta_h -92.8 kJ + -gamma 0 0 # Id: 2009633 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 -Co+3 + 2Ethylenediamine = Co(Ethylenediamine)2+3 - log_k 34.7 - delta_h 0 kJ - -gamma 0 0 +Co+3 + 2 Ethylenediamine = Co(Ethylenediamine)2+3 + log_k 34.7 + delta_h 0 kJ + -gamma 0 0 # Id: 2019631 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 1.00 25.0 -Co+3 + 3Ethylenediamine = Co(Ethylenediamine)3+3 - log_k 48.69 - delta_h 0 kJ - -gamma 0 0 +Co+3 + 3 Ethylenediamine = Co(Ethylenediamine)3+3 + log_k 48.69 + delta_h 0 kJ + -gamma 0 0 # Id: 2019632 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 1.50 30.0 Fe+2 + Ethylenediamine = Fe(Ethylenediamine)+2 - log_k 4.26 - delta_h 0 kJ - -gamma 0 0 + log_k 4.26 + delta_h 0 kJ + -gamma 0 0 # Id: 2809631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+2 + 2Ethylenediamine = Fe(Ethylenediamine)2+2 - log_k 7.73 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + 2 Ethylenediamine = Fe(Ethylenediamine)2+2 + log_k 7.73 + delta_h 0 kJ + -gamma 0 0 # Id: 2809632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+2 + 3Ethylenediamine = Fe(Ethylenediamine)3+2 - log_k 10.17 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + 3 Ethylenediamine = Fe(Ethylenediamine)3+2 + log_k 10.17 + delta_h 0 kJ + -gamma 0 0 # Id: 2809633 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + Ethylenediamine = Mn(Ethylenediamine)+2 - log_k 2.74 - delta_h -11.7152 kJ - -gamma 0 0 + log_k 2.74 + delta_h -11.7152 kJ + -gamma 0 0 # Id: 4709631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mn+2 + 2Ethylenediamine = Mn(Ethylenediamine)2+2 - log_k 4.8 - delta_h -25.104 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + 2 Ethylenediamine = Mn(Ethylenediamine)2+2 + log_k 4.8 + delta_h -25.104 kJ + -gamma 0 0 # Id: 4709632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cr(OH)2+ + 2Ethylenediamine + 2H+ = Cr(Ethylenediamine)2+3 + 2H2O - log_k 22.57 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + 2 Ethylenediamine + 2 H+ = Cr(Ethylenediamine)2+3 + 2 H2O + log_k 22.57 + delta_h 0 kJ + -gamma 0 0 # Id: 2119631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cr(OH)2+ + 3Ethylenediamine + 2H+ = Cr(Ethylenediamine)3+3 + 2H2O - log_k 29 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + 3 Ethylenediamine + 2 H+ = Cr(Ethylenediamine)3+3 + 2 H2O + log_k 29 + delta_h 0 kJ + -gamma 0 0 # Id: 2119632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mg+2 + Ethylenediamine = Mg(Ethylenediamine)+2 - log_k 0.37 - delta_h 0 kJ - -gamma 0 0 + log_k 0.37 + delta_h 0 kJ + -gamma 0 0 # Id: 4609631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Ethylenediamine = Ca(Ethylenediamine)+2 - log_k 0.11 - delta_h 0 kJ - -gamma 0 0 + log_k 0.11 + delta_h 0 kJ + -gamma 0 0 # Id: 1509631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Propylamine = H(Propylamine)+ - log_k 10.566 - delta_h -57.53 kJ - -gamma 0 0 + log_k 10.566 + delta_h -57.53 kJ + -gamma 0 0 # Id: 3309641 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Propylamine = Zn(Propylamine)+2 - log_k 2.42 - delta_h 0 kJ - -gamma 0 0 + log_k 2.42 + delta_h 0 kJ + -gamma 0 0 # Id: 9509641 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 2Propylamine = Zn(Propylamine)2+2 - log_k 4.85 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 2 Propylamine = Zn(Propylamine)2+2 + log_k 4.85 + delta_h 0 kJ + -gamma 0 0 # Id: 9509642 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 3Propylamine = Zn(Propylamine)3+2 - log_k 7.38 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 3 Propylamine = Zn(Propylamine)3+2 + log_k 7.38 + delta_h 0 kJ + -gamma 0 0 # Id: 9509643 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 4Propylamine = Zn(Propylamine)4+2 - log_k 9.49 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 4 Propylamine = Zn(Propylamine)4+2 + log_k 9.49 + delta_h 0 kJ + -gamma 0 0 # Id: 9509644 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + Propylamine = Cd(Propylamine)+2 - log_k 2.62 - delta_h 0 kJ - -gamma 0 0 + log_k 2.62 + delta_h 0 kJ + -gamma 0 0 # Id: 1609641 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 2Propylamine = Cd(Propylamine)2+2 - log_k 4.64 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 2 Propylamine = Cd(Propylamine)2+2 + log_k 4.64 + delta_h 0 kJ + -gamma 0 0 # Id: 1609642 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 3Propylamine = Cd(Propylamine)3+2 - log_k 6.03 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 3 Propylamine = Cd(Propylamine)3+2 + log_k 6.03 + delta_h 0 kJ + -gamma 0 0 # Id: 1609643 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ag+ + Propylamine = Ag(Propylamine)+ - log_k 3.45 - delta_h -12.552 kJ - -gamma 0 0 + log_k 3.45 + delta_h -12.552 kJ + -gamma 0 0 # Id: 209641 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Propylamine = Ag(Propylamine)2+ - log_k 7.44 - delta_h -53.1368 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2 Propylamine = Ag(Propylamine)2+ + log_k 7.44 + delta_h -53.1368 kJ + -gamma 0 0 # Id: 209642 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Propylamine = Ni(Propylamine)+2 - log_k 2.81 - delta_h 0 kJ - -gamma 0 0 + log_k 2.81 + delta_h 0 kJ + -gamma 0 0 # Id: 5409641 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 2Propylamine = Ni(Propylamine)2+2 - log_k 5.02 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 2 Propylamine = Ni(Propylamine)2+2 + log_k 5.02 + delta_h 0 kJ + -gamma 0 0 # Id: 5409642 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 3Propylamine = Ni(Propylamine)3+2 - log_k 6.79 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 3 Propylamine = Ni(Propylamine)3+2 + log_k 6.79 + delta_h 0 kJ + -gamma 0 0 # Id: 5409643 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 4Propylamine = Ni(Propylamine)4+2 - log_k 8.31 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 4 Propylamine = Ni(Propylamine)4+2 + log_k 8.31 + delta_h 0 kJ + -gamma 0 0 # Id: 5409644 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: H+ + Isopropylamine = H(Isopropylamine)+ - log_k 10.67 - delta_h -58.3668 kJ - -gamma 0 0 + log_k 10.67 + delta_h -58.3668 kJ + -gamma 0 0 # Id: 3309651 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Isopropylamine = Zn(Isopropylamine)+2 - log_k 2.37 - delta_h 0 kJ - -gamma 0 0 + log_k 2.37 + delta_h 0 kJ + -gamma 0 0 # Id: 9509651 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 2Isopropylamine = Zn(Isopropylamine)2+2 - log_k 4.67 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 2 Isopropylamine = Zn(Isopropylamine)2+2 + log_k 4.67 + delta_h 0 kJ + -gamma 0 0 # Id: 9509652 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 3Isopropylamine = Zn(Isopropylamine)3+2 - log_k 7.14 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 3 Isopropylamine = Zn(Isopropylamine)3+2 + log_k 7.14 + delta_h 0 kJ + -gamma 0 0 # Id: 9509653 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 4Isopropylamine = Zn(Isopropylamine)4+2 - log_k 9.44 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 4 Isopropylamine = Zn(Isopropylamine)4+2 + log_k 9.44 + delta_h 0 kJ + -gamma 0 0 # Id: 9509654 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + Isopropylamine = Cd(Isopropylamine)+2 - log_k 2.55 - delta_h 0 kJ - -gamma 0 0 + log_k 2.55 + delta_h 0 kJ + -gamma 0 0 # Id: 1609651 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 2Isopropylamine = Cd(Isopropylamine)2+2 - log_k 4.57 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 2 Isopropylamine = Cd(Isopropylamine)2+2 + log_k 4.57 + delta_h 0 kJ + -gamma 0 0 # Id: 1609652 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 3Isopropylamine = Cd(Isopropylamine)3+2 - log_k 6.07 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 3 Isopropylamine = Cd(Isopropylamine)3+2 + log_k 6.07 + delta_h 0 kJ + -gamma 0 0 # Id: 1609653 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 4Isopropylamine = Cd(Isopropylamine)4+2 - log_k 6.9 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 4 Isopropylamine = Cd(Isopropylamine)4+2 + log_k 6.9 + delta_h 0 kJ + -gamma 0 0 # Id: 1609654 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Hg(OH)2 + Isopropylamine + 2H+ = Hg(Isopropylamine)+2 + 2H2O - log_k 14.85 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Hg(OH)2 + Isopropylamine + 2 H+ = Hg(Isopropylamine)+2 + 2 H2O + log_k 14.85 + delta_h 0 kJ + -gamma 0 0 # Id: 3619651 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + 2Isopropylamine + 2H+ = Hg(Isopropylamine)2+2 + 2H2O - log_k 24.37 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + 2 Isopropylamine + 2 H+ = Hg(Isopropylamine)2+2 + 2 H2O + log_k 24.37 + delta_h 0 kJ + -gamma 0 0 # Id: 3619652 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Isopropylamine = Ag(Isopropylamine)+ - log_k 3.67 - delta_h -23.8488 kJ - -gamma 0 0 + log_k 3.67 + delta_h -23.8488 kJ + -gamma 0 0 # Id: 209651 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Isopropylamine = Ag(Isopropylamine)2+ - log_k 7.77 - delta_h -59.8312 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2 Isopropylamine = Ag(Isopropylamine)2+ + log_k 7.77 + delta_h -59.8312 kJ + -gamma 0 0 # Id: 209652 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Isopropylamine = Ni(Isopropylamine)+2 - log_k 2.71 - delta_h 0 kJ - -gamma 0 0 + log_k 2.71 + delta_h 0 kJ + -gamma 0 0 # Id: 5409651 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 2Isopropylamine = Ni(Isopropylamine)2+2 - log_k 4.86 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 2 Isopropylamine = Ni(Isopropylamine)2+2 + log_k 4.86 + delta_h 0 kJ + -gamma 0 0 # Id: 5409652 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 3Isopropylamine = Ni(Isopropylamine)3+2 - log_k 6.57 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 3 Isopropylamine = Ni(Isopropylamine)3+2 + log_k 6.57 + delta_h 0 kJ + -gamma 0 0 # Id: 5409653 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 4Isopropylamine = Ni(Isopropylamine)4+2 - log_k 7.83 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 4 Isopropylamine = Ni(Isopropylamine)4+2 + log_k 7.83 + delta_h 0 kJ + -gamma 0 0 # Id: 5409654 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Ni+2 + 5Isopropylamine = Ni(Isopropylamine)5+2 - log_k 8.43 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Ni+2 + 5 Isopropylamine = Ni(Isopropylamine)5+2 + log_k 8.43 + delta_h 0 kJ + -gamma 0 0 # Id: 5409655 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: H+ + Trimethylamine = H(Trimethylamine)+ - log_k 9.8 - delta_h -36.8192 kJ - -gamma 0 0 + log_k 9.8 + delta_h -36.8192 kJ + -gamma 0 0 # Id: 3309661 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Trimethylamine = Ag(Trimethylamine)+ - log_k 1.701 - delta_h 0 kJ - -gamma 0 0 + log_k 1.701 + delta_h 0 kJ + -gamma 0 0 # Id: 209661 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: H+ + Citrate-3 = H(Citrate)-2 - log_k 6.396 - delta_h 3.3472 kJ - -gamma 0 0 + log_k 6.396 + delta_h 3.3472 kJ + -gamma 0 0 # Id: 3309671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2H+ + Citrate-3 = H2(Citrate)- - log_k 11.157 - delta_h 1.297 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2 H+ + Citrate-3 = H2(Citrate)- + log_k 11.157 + delta_h 1.297 kJ + -gamma 0 0 # Id: 3309672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -3H+ + Citrate-3 = H3(Citrate) - log_k 14.285 - delta_h -2.7614 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +3 H+ + Citrate-3 = H3(Citrate) + log_k 14.285 + delta_h -2.7614 kJ + -gamma 0 0 # Id: 3309673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Citrate-3 = Pb(Citrate)- - log_k 7.27 - delta_h 0 kJ - -gamma 0 0 + log_k 7.27 + delta_h 0 kJ + -gamma 0 0 # Id: 6009671 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Pb+2 + 2Citrate-3 = Pb(Citrate)2-4 - log_k 6.53 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Pb+2 + 2 Citrate-3 = Pb(Citrate)2-4 + log_k 6.53 + delta_h 0 kJ + -gamma 0 0 # Id: 6009672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + Citrate-3 = Al(Citrate) - log_k 9.97 - delta_h 0 kJ - -gamma 0 0 + log_k 9.97 + delta_h 0 kJ + -gamma 0 0 # Id: 309671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Al+3 + 2Citrate-3 = Al(Citrate)2-3 - log_k 14.8 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + 2 Citrate-3 = Al(Citrate)2-3 + log_k 14.8 + delta_h 0 kJ + -gamma 0 0 # Id: 309672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + Citrate-3 + H+ = AlH(Citrate)+ - log_k 12.85 - delta_h 0 kJ - -gamma 0 0 + log_k 12.85 + delta_h 0 kJ + -gamma 0 0 # Id: 309673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Tl+ + Citrate-3 = Tl(Citrate)-2 - log_k 1.48 - delta_h 0 kJ - -gamma 0 0 + log_k 1.48 + delta_h 0 kJ + -gamma 0 0 # Id: 8709671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Citrate-3 = Zn(Citrate)- - log_k 6.21 - delta_h 8.368 kJ - -gamma 0 0 + log_k 6.21 + delta_h 8.368 kJ + -gamma 0 0 # Id: 9509671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 2Citrate-3 = Zn(Citrate)2-4 - log_k 7.4 - delta_h 25.104 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2 Citrate-3 = Zn(Citrate)2-4 + log_k 7.4 + delta_h 25.104 kJ + -gamma 0 0 # Id: 9509672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Citrate-3 + H+ = ZnH(Citrate) - log_k 10.2 - delta_h 3.3472 kJ - -gamma 0 0 + log_k 10.2 + delta_h 3.3472 kJ + -gamma 0 0 # Id: 9509673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + Citrate-3 + 2H+ = ZnH2(Citrate)+ - log_k 12.84 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + Citrate-3 + 2 H+ = ZnH2(Citrate)+ + log_k 12.84 + delta_h 0 kJ + -gamma 0 0 # Id: 9509674 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + Citrate-3 = Cd(Citrate)- - log_k 4.98 - delta_h 8.368 kJ - -gamma 0 0 + log_k 4.98 + delta_h 8.368 kJ + -gamma 0 0 # Id: 1609671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Citrate-3 + H+ = CdH(Citrate) - log_k 9.44 - delta_h 3.3472 kJ - -gamma 0 0 + log_k 9.44 + delta_h 3.3472 kJ + -gamma 0 0 # Id: 1609672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + Citrate-3 + 2H+ = CdH2(Citrate)+ - log_k 12.9 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + Citrate-3 + 2 H+ = CdH2(Citrate)+ + log_k 12.9 + delta_h 0 kJ + -gamma 0 0 # Id: 1609673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 2Citrate-3 = Cd(Citrate)2-4 - log_k 5.9 - delta_h 20.92 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2 Citrate-3 = Cd(Citrate)2-4 + log_k 5.9 + delta_h 20.92 kJ + -gamma 0 0 # Id: 1609674 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Citrate-3 + 2H+ = Hg(Citrate)- + 2H2O - log_k 18.3 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Citrate-3 + 2 H+ = Hg(Citrate)- + 2 H2O + log_k 18.3 + delta_h 0 kJ + -gamma 0 0 # Id: 3619671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Citrate-3 = Cu(Citrate)- - log_k 7.57 - delta_h 0 kJ - -gamma 0 0 + log_k 7.57 + delta_h 0 kJ + -gamma 0 0 # Id: 2319671 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cu+2 + 2Citrate-3 = Cu(Citrate)2-4 - log_k 8.9 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cu+2 + 2 Citrate-3 = Cu(Citrate)2-4 + log_k 8.9 + delta_h 0 kJ + -gamma 0 0 # Id: 2319672 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cu+2 + Citrate-3 + H+ = CuH(Citrate) - log_k 10.87 - delta_h 11.7152 kJ - -gamma 0 0 + log_k 10.87 + delta_h 11.7152 kJ + -gamma 0 0 # Id: 2319673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Citrate-3 + 2H+ = CuH2(Citrate)+ - log_k 13.23 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Citrate-3 + 2 H+ = CuH2(Citrate)+ + log_k 13.23 + delta_h 0 kJ + -gamma 0 0 # Id: 2319674 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -2Cu+2 + 2Citrate-3 = Cu2(Citrate)2-2 - log_k 16.9 - delta_h 41.84 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +2 Cu+2 + 2 Citrate-3 = Cu2(Citrate)2-2 + log_k 16.9 + delta_h 41.84 kJ + -gamma 0 0 # Id: 2319675 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Citrate-3 = Ni(Citrate)- - log_k 6.59 - delta_h 16.736 kJ - -gamma 0 0 + log_k 6.59 + delta_h 16.736 kJ + -gamma 0 0 # Id: 5409671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Citrate-3 + H+ = NiH(Citrate) - log_k 10.5 - delta_h 15.8992 kJ - -gamma 0 0 + log_k 10.5 + delta_h 15.8992 kJ + -gamma 0 0 # Id: 5409672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + Citrate-3 + 2H+ = NiH2(Citrate)+ - log_k 13.3 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + Citrate-3 + 2 H+ = NiH2(Citrate)+ + log_k 13.3 + delta_h 0 kJ + -gamma 0 0 # Id: 5409673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 2Citrate-3 = Ni(Citrate)2-4 - log_k 8.77 - delta_h 12.552 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2 Citrate-3 = Ni(Citrate)2-4 + log_k 8.77 + delta_h 12.552 kJ + -gamma 0 0 # Id: 5409674 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 2Citrate-3 + H+ = NiH(Citrate)2-3 - log_k 14.9 - delta_h 32.6352 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2 Citrate-3 + H+ = NiH(Citrate)2-3 + log_k 14.9 + delta_h 32.6352 kJ + -gamma 0 0 # Id: 5409675 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Citrate-3 = Co(Citrate)- - log_k 6.1867 - delta_h 0 kJ - -gamma 0 0 + log_k 6.1867 + delta_h 0 kJ + -gamma 0 0 # Id: 2009671 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 Co+2 + H+ + Citrate-3 = CoHCitrate - log_k 10.4438 - delta_h 0 kJ - -gamma 0 0 + log_k 10.4438 + delta_h 0 kJ + -gamma 0 0 # Id: 2009672 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 -Co+2 + 2H+ + Citrate-3 = CoH2Citrate+ - log_k 12.7859 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 2 H+ + Citrate-3 = CoH2Citrate+ + log_k 12.7859 + delta_h 0 kJ + -gamma 0 0 # Id: 2009673 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 20.0 Fe+2 + Citrate-3 = Fe(Citrate)- - log_k 6.1 - delta_h 0 kJ - -gamma 0 0 + log_k 6.1 + delta_h 0 kJ + -gamma 0 0 # Id: 2809671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+2 + Citrate-3 + H+ = FeH(Citrate) - log_k 10.2 - delta_h 0 kJ - -gamma 0 0 + log_k 10.2 + delta_h 0 kJ + -gamma 0 0 # Id: 2809672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Citrate-3 = Fe(Citrate) - log_k 13.1 - delta_h 0 kJ - -gamma 0 0 + log_k 13.1 + delta_h 0 kJ + -gamma 0 0 # Id: 2819671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Citrate-3 + H+ = FeH(Citrate)+ - log_k 14.4 - delta_h 0 kJ - -gamma 0 0 + log_k 14.4 + delta_h 0 kJ + -gamma 0 0 # Id: 2819672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + Citrate-3 = Mn(Citrate)- - log_k 4.28 - delta_h 0 kJ - -gamma 0 0 + log_k 4.28 + delta_h 0 kJ + -gamma 0 0 # Id: 4709671 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Mn+2 + Citrate-3 + H+ = MnH(Citrate) - log_k 9.6 - delta_h 0 kJ - -gamma 0 0 + log_k 9.6 + delta_h 0 kJ + -gamma 0 0 # Id: 4709672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Be+2 + Citrate-3 = Be(Citrate)- - log_k 5.534 - delta_h 0 kJ - -gamma 0 0 + log_k 5.534 + delta_h 0 kJ + -gamma 0 0 # Id: 1109671 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 1.00 25.0 Be+2 + H+ + Citrate-3 = BeH(Citrate) - log_k 9.442 - delta_h 0 kJ - -gamma 0 0 + log_k 9.442 + delta_h 0 kJ + -gamma 0 0 # Id: 1109672 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 1.00 25.0 Ca+2 + Citrate-3 = Ca(Citrate)- - log_k 4.87 - delta_h -8.368 kJ - -gamma 0 0 + log_k 4.87 + delta_h -8.368 kJ + -gamma 0 0 # Id: 1509671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Citrate-3 + H+ = CaH(Citrate) - log_k 9.26 - delta_h -0.8368 kJ - -gamma 0 0 + log_k 9.26 + delta_h -0.8368 kJ + -gamma 0 0 # Id: 1509672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + Citrate-3 + 2H+ = CaH2(Citrate)+ - log_k 12.257 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + Citrate-3 + 2 H+ = CaH2(Citrate)+ + log_k 12.257 + delta_h 0 kJ + -gamma 0 0 # Id: 1509673 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Mg+2 + Citrate-3 = Mg(Citrate)- - log_k 4.89 - delta_h 8.368 kJ - -gamma 0 0 + log_k 4.89 + delta_h 8.368 kJ + -gamma 0 0 # Id: 4609671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mg+2 + Citrate-3 + H+ = MgH(Citrate) - log_k 8.91 - delta_h 3.3472 kJ - -gamma 0 0 + log_k 8.91 + delta_h 3.3472 kJ + -gamma 0 0 # Id: 4609672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mg+2 + Citrate-3 + 2H+ = MgH2(Citrate)+ - log_k 12.2 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mg+2 + Citrate-3 + 2 H+ = MgH2(Citrate)+ + log_k 12.2 + delta_h 0 kJ + -gamma 0 0 # Id: 4609673 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Sr+2 + Citrate-3 = Sr(Citrate)- - log_k 4.3367 - delta_h 0 kJ - -gamma 0 0 + log_k 4.3367 + delta_h 0 kJ + -gamma 0 0 # Id: 8009671 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 Sr+2 + H+ + Citrate-3 = SrH(Citrate) - log_k 8.9738 - delta_h 0 kJ - -gamma 0 0 + log_k 8.9738 + delta_h 0 kJ + -gamma 0 0 # Id: 8009672 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 -Sr+2 + 2H+ + Citrate-3 = SrH2(Citrate)+ - log_k 12.4859 - delta_h 0 kJ - -gamma 0 0 +Sr+2 + 2 H+ + Citrate-3 = SrH2(Citrate)+ + log_k 12.4859 + delta_h 0 kJ + -gamma 0 0 # Id: 8009673 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 Ba+2 + Citrate-3 = Ba(Citrate)- - log_k 4.1 - delta_h 0 kJ - -gamma 0 0 + log_k 4.1 + delta_h 0 kJ + -gamma 0 0 # Id: 1009671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ba+2 + Citrate-3 + H+ = BaH(Citrate) - log_k 8.74 - delta_h 0 kJ - -gamma 0 0 + log_k 8.74 + delta_h 0 kJ + -gamma 0 0 # Id: 1009672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ba+2 + Citrate-3 + 2H+ = BaH2(Citrate)+ - log_k 12.3 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ba+2 + Citrate-3 + 2 H+ = BaH2(Citrate)+ + log_k 12.3 + delta_h 0 kJ + -gamma 0 0 # Id: 1009673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Na+ + Citrate-3 = Na(Citrate)-2 - log_k 1.03 - delta_h -2.8033 kJ - -gamma 0 0 + log_k 1.03 + delta_h -2.8033 kJ + -gamma 0 0 # Id: 5009671 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -2Na+ + Citrate-3 = Na2(Citrate)- - log_k 1.5 - delta_h -5.1045 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +2 Na+ + Citrate-3 = Na2(Citrate)- + log_k 1.5 + delta_h -5.1045 kJ + -gamma 0 0 # Id: 5009672 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Na+ + Citrate-3 + H+ = NaH(Citrate)- - log_k 6.45 - delta_h -3.5982 kJ - -gamma 0 0 + log_k 6.45 + delta_h -3.5982 kJ + -gamma 0 0 # Id: 5009673 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: K+ + Citrate-3 = K(Citrate)-2 - log_k 1.1 - delta_h 5.4392 kJ - -gamma 0 0 + log_k 1.1 + delta_h 5.4392 kJ + -gamma 0 0 # Id: 4109671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Nta-3 = H(Nta)-2 - log_k 10.278 - delta_h -18.828 kJ - -gamma 0 0 + log_k 10.278 + delta_h -18.828 kJ + -gamma 0 0 # Id: 3309681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2H+ + Nta-3 = H2(Nta)- - log_k 13.22 - delta_h -17.9912 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2 H+ + Nta-3 = H2(Nta)- + log_k 13.22 + delta_h -17.9912 kJ + -gamma 0 0 # Id: 3309682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -3H+ + Nta-3 = H3(Nta) - log_k 15.22 - delta_h -16.3176 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +3 H+ + Nta-3 = H3(Nta) + log_k 15.22 + delta_h -16.3176 kJ + -gamma 0 0 # Id: 3309683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -4H+ + Nta-3 = H4(Nta)+ - log_k 16.22 - delta_h -16.3176 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +4 H+ + Nta-3 = H4(Nta)+ + log_k 16.22 + delta_h -16.3176 kJ + -gamma 0 0 # Id: 3309684 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Nta-3 = Pb(Nta)- - log_k 12.7 - delta_h -15.8992 kJ - -gamma 0 0 + log_k 12.7 + delta_h -15.8992 kJ + -gamma 0 0 # Id: 6009681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Nta-3 + H+ = PbH(Nta) - log_k 15.3 - delta_h 0 kJ - -gamma 0 0 + log_k 15.3 + delta_h 0 kJ + -gamma 0 0 # Id: 6009682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + Nta-3 = Al(Nta) - log_k 13.3 - delta_h 0 kJ - -gamma 0 0 + log_k 13.3 + delta_h 0 kJ + -gamma 0 0 # Id: 309681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + Nta-3 + H+ = AlH(Nta)+ - log_k 15.2 - delta_h 0 kJ - -gamma 0 0 + log_k 15.2 + delta_h 0 kJ + -gamma 0 0 # Id: 309682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + Nta-3 + H2O = AlOH(Nta)- + H+ - log_k 8 - delta_h 0 kJ - -gamma 0 0 + log_k 8 + delta_h 0 kJ + -gamma 0 0 # Id: 309683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Tl+ + Nta-3 = Tl(Nta)-2 - log_k 5.39 - delta_h 0 kJ - -gamma 0 0 + log_k 5.39 + delta_h 0 kJ + -gamma 0 0 # Id: 8709681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Nta-3 = Zn(Nta)- - log_k 11.95 - delta_h -3.7656 kJ - -gamma 0 0 + log_k 11.95 + delta_h -3.7656 kJ + -gamma 0 0 # Id: 9509681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 2Nta-3 = Zn(Nta)2-4 - log_k 14.88 - delta_h -15.0624 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2 Nta-3 = Zn(Nta)2-4 + log_k 14.88 + delta_h -15.0624 kJ + -gamma 0 0 # Id: 9509682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Nta-3 + H2O = ZnOH(Nta)-2 + H+ - log_k 1.46 - delta_h 46.4424 kJ - -gamma 0 0 + log_k 1.46 + delta_h 46.4424 kJ + -gamma 0 0 # Id: 9509683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Nta-3 = Cd(Nta)- - log_k 11.07 - delta_h -16.736 kJ - -gamma 0 0 + log_k 11.07 + delta_h -16.736 kJ + -gamma 0 0 # Id: 1609681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 2Nta-3 = Cd(Nta)2-4 - log_k 15.03 - delta_h -38.0744 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2 Nta-3 = Cd(Nta)2-4 + log_k 15.03 + delta_h -38.0744 kJ + -gamma 0 0 # Id: 1609682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Nta-3 + H2O = CdOH(Nta)-2 + H+ - log_k -0.61 - delta_h 29.288 kJ - -gamma 0 0 + log_k -0.61 + delta_h 29.288 kJ + -gamma 0 0 # Id: 1609683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Nta-3 + 2H+ = Hg(Nta)- + 2H2O - log_k 21.7 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Nta-3 + 2 H+ = Hg(Nta)- + 2 H2O + log_k 21.7 + delta_h 0 kJ + -gamma 0 0 # Id: 3619681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Nta-3 = Cu(Nta)- - log_k 14.4 - delta_h -7.9496 kJ - -gamma 0 0 + log_k 14.4 + delta_h -7.9496 kJ + -gamma 0 0 # Id: 2319681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Nta-3 = Cu(Nta)2-4 - log_k 18.1 - delta_h -37.2376 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2 Nta-3 = Cu(Nta)2-4 + log_k 18.1 + delta_h -37.2376 kJ + -gamma 0 0 # Id: 2319682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Nta-3 + H+ = CuH(Nta) - log_k 16.2 - delta_h 0 kJ - -gamma 0 0 + log_k 16.2 + delta_h 0 kJ + -gamma 0 0 # Id: 2319683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Nta-3 + H2O = CuOH(Nta)-2 + H+ - log_k 4.8 - delta_h 25.5224 kJ - -gamma 0 0 + log_k 4.8 + delta_h 25.5224 kJ + -gamma 0 0 # Id: 2319684 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Nta-3 = Ag(Nta)-2 - log_k 6 - delta_h -26.3592 kJ - -gamma 0 0 + log_k 6 + delta_h -26.3592 kJ + -gamma 0 0 # Id: 209681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Nta-3 = Ni(Nta)- - log_k 12.79 - delta_h -10.0416 kJ - -gamma 0 0 + log_k 12.79 + delta_h -10.0416 kJ + -gamma 0 0 # Id: 5409681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 2Nta-3 = Ni(Nta)2-4 - log_k 16.96 - delta_h -32.6352 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2 Nta-3 = Ni(Nta)2-4 + log_k 16.96 + delta_h -32.6352 kJ + -gamma 0 0 # Id: 5409682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Nta-3 + H2O = NiOH(Nta)-2 + H+ - log_k 1.5 - delta_h 15.0624 kJ - -gamma 0 0 + log_k 1.5 + delta_h 15.0624 kJ + -gamma 0 0 # Id: 5409683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Nta-3 = Co(Nta)- - log_k 11.6667 - delta_h -0.4 kJ - -gamma 0 0 + log_k 11.6667 + delta_h -0.4 kJ + -gamma 0 0 # Id: 2009681 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 -Co+2 + 2Nta-3 = Co(Nta)2-4 - log_k 14.9734 - delta_h -20 kJ - -gamma 0 0 +Co+2 + 2 Nta-3 = Co(Nta)2-4 + log_k 14.9734 + delta_h -20 kJ + -gamma 0 0 # Id: 2009682 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 Co+2 + Nta-3 + H2O = CoOH(Nta)-2 + H+ - log_k 0.4378 - delta_h 45.6 kJ - -gamma 0 0 + log_k 0.4378 + delta_h 45.6 kJ + -gamma 0 0 # Id: 2009683 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 Fe+2 + Nta-3 = Fe(Nta)- - log_k 10.19 - delta_h 0 kJ - -gamma 0 0 + log_k 10.19 + delta_h 0 kJ + -gamma 0 0 # Id: 2809681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+2 + 2Nta-3 = Fe(Nta)2-4 - log_k 12.62 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + 2 Nta-3 = Fe(Nta)2-4 + log_k 12.62 + delta_h 0 kJ + -gamma 0 0 # Id: 2809682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+2 + Nta-3 + H+ = FeH(Nta) - log_k 12.29 - delta_h 0 kJ - -gamma 0 0 + log_k 12.29 + delta_h 0 kJ + -gamma 0 0 # Id: 2809683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+2 + Nta-3 + H2O = FeOH(Nta)-2 + H+ - log_k -1.06 - delta_h 0 kJ - -gamma 0 0 + log_k -1.06 + delta_h 0 kJ + -gamma 0 0 # Id: 2809684 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Nta-3 = Fe(Nta) - log_k 17.8 - delta_h 13.3888 kJ - -gamma 0 0 + log_k 17.8 + delta_h 13.3888 kJ + -gamma 0 0 # Id: 2819681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+3 + 2Nta-3 = Fe(Nta)2-3 - log_k 25.9 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + 2 Nta-3 = Fe(Nta)2-3 + log_k 25.9 + delta_h 0 kJ + -gamma 0 0 # Id: 2819682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Nta-3 + H2O = FeOH(Nta)- + H+ - log_k 13.23 - delta_h 0 kJ - -gamma 0 0 + log_k 13.23 + delta_h 0 kJ + -gamma 0 0 # Id: 2819683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + Nta-3 = Mn(Nta)- - log_k 8.573 - delta_h 5.8576 kJ - -gamma 0 0 + log_k 8.573 + delta_h 5.8576 kJ + -gamma 0 0 # Id: 4709681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mn+2 + 2Nta-3 = Mn(Nta)2-4 - log_k 11.58 - delta_h -17.1544 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + 2 Nta-3 = Mn(Nta)2-4 + log_k 11.58 + delta_h -17.1544 kJ + -gamma 0 0 # Id: 4709682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cr(OH)2+ + Nta-3 + 2H+ = Cr(Nta) + 2H2O - log_k 21.2 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + Nta-3 + 2 H+ = Cr(Nta) + 2 H2O + log_k 21.2 + delta_h 0 kJ + -gamma 0 0 # Id: 2119681 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cr(OH)2+ + 2Nta-3 + 2H+ = Cr(Nta)2-3 + 2H2O - log_k 29.5 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + 2 Nta-3 + 2 H+ = Cr(Nta)2-3 + 2 H2O + log_k 29.5 + delta_h 0 kJ + -gamma 0 0 # Id: 2119682 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -MoO4-2 + 2H+ + Nta-3 = MoO3(Nta)-3 + H2O - log_k 19.5434 - delta_h -69 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +MoO4-2 + 2 H+ + Nta-3 = MoO3(Nta)-3 + H2O + log_k 19.5434 + delta_h -69 kJ + -gamma 0 0 # Id: 4809681 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 -MoO4-2 + 3H+ + Nta-3 = MoO3H(Nta)-2 + H2O - log_k 23.3954 - delta_h -71 kJ - -gamma 0 0 +MoO4-2 + 3 H+ + Nta-3 = MoO3H(Nta)-2 + H2O + log_k 23.3954 + delta_h -71 kJ + -gamma 0 0 # Id: 4809682 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 1.00 25.0 -MoO4-2 + 4H+ + Nta-3 = MoO3H2(Nta)- + H2O - log_k 25.3534 - delta_h -71 kJ - -gamma 0 0 +MoO4-2 + 4 H+ + Nta-3 = MoO3H2(Nta)- + H2O + log_k 25.3534 + delta_h -71 kJ + -gamma 0 0 # Id: 4809683 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 1.00 25.0 Be+2 + Nta-3 = Be(Nta)- - log_k 9.0767 - delta_h 25 kJ - -gamma 0 0 + log_k 9.0767 + delta_h 25 kJ + -gamma 0 0 # Id: 1109681 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 Mg+2 + Nta-3 = Mg(Nta)- - log_k 6.5 - delta_h 17.9912 kJ - -gamma 0 0 + log_k 6.5 + delta_h 17.9912 kJ + -gamma 0 0 # Id: 4609681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Nta-3 = Ca(Nta)- - log_k 7.608 - delta_h -5.6902 kJ - -gamma 0 0 + log_k 7.608 + delta_h -5.6902 kJ + -gamma 0 0 # Id: 1509681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ca+2 + 2Nta-3 = Ca(Nta)2-4 - log_k 8.81 - delta_h -32.6352 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ca+2 + 2 Nta-3 = Ca(Nta)2-4 + log_k 8.81 + delta_h -32.6352 kJ + -gamma 0 0 # Id: 1509682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Sr+2 + Nta-3 = Sr(Nta)- - log_k 6.2767 - delta_h -2.2 kJ - -gamma 0 0 + log_k 6.2767 + delta_h -2.2 kJ + -gamma 0 0 # Id: 8009681 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 Ba+2 + Nta-3 = Ba(Nta)- - log_k 5.875 - delta_h -6.025 kJ - -gamma 0 0 + log_k 5.875 + delta_h -6.025 kJ + -gamma 0 0 # Id: 1009681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Edta-4 = H(Edta)-3 - log_k 10.948 - delta_h -23.4304 kJ - -gamma 0 0 + log_k 10.948 + delta_h -23.4304 kJ + -gamma 0 0 # Id: 3309691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2H+ + Edta-4 = H2(Edta)-2 - log_k 17.221 - delta_h -41.0032 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2 H+ + Edta-4 = H2(Edta)-2 + log_k 17.221 + delta_h -41.0032 kJ + -gamma 0 0 # Id: 3309692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -3H+ + Edta-4 = H3(Edta)- - log_k 20.34 - delta_h -35.564 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +3 H+ + Edta-4 = H3(Edta)- + log_k 20.34 + delta_h -35.564 kJ + -gamma 0 0 # Id: 3309693 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -4H+ + Edta-4 = H4(Edta) - log_k 22.5 - delta_h -34.3088 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +4 H+ + Edta-4 = H4(Edta) + log_k 22.5 + delta_h -34.3088 kJ + -gamma 0 0 # Id: 3309694 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -5H+ + Edta-4 = H5(Edta)+ - log_k 24 - delta_h -32.2168 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +5 H+ + Edta-4 = H5(Edta)+ + log_k 24 + delta_h -32.2168 kJ + -gamma 0 0 # Id: 3309695 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Sn(OH)2 + 2H+ + Edta-4 = Sn(Edta)-2 + 2H2O - log_k 27.026 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Sn(OH)2 + 2 H+ + Edta-4 = Sn(Edta)-2 + 2 H2O + log_k 27.026 + delta_h 0 kJ + -gamma 0 0 # Id: 7909691 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 1.00 20.0 -Sn(OH)2 + 3H+ + Edta-4 = SnH(Edta)- + 2H2O - log_k 29.934 - delta_h 0 kJ - -gamma 0 0 +Sn(OH)2 + 3 H+ + Edta-4 = SnH(Edta)- + 2 H2O + log_k 29.934 + delta_h 0 kJ + -gamma 0 0 # Id: 7909692 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 1.00 20.0 -Sn(OH)2 + 4H+ + Edta-4 = SnH2(Edta) + 2H2O - log_k 31.638 - delta_h 0 kJ - -gamma 0 0 +Sn(OH)2 + 4 H+ + Edta-4 = SnH2(Edta) + 2 H2O + log_k 31.638 + delta_h 0 kJ + -gamma 0 0 # Id: 7909693 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 1.00 20.0 Pb+2 + Edta-4 = Pb(Edta)-2 - log_k 19.8 - delta_h -54.8104 kJ - -gamma 0 0 + log_k 19.8 + delta_h -54.8104 kJ + -gamma 0 0 # Id: 6009691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Edta-4 + H+ = PbH(Edta)- - log_k 23 - delta_h 0 kJ - -gamma 0 0 + log_k 23 + delta_h 0 kJ + -gamma 0 0 # Id: 6009692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Pb+2 + Edta-4 + 2H+ = PbH2(Edta) - log_k 24.9 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + Edta-4 + 2 H+ = PbH2(Edta) + log_k 24.9 + delta_h 0 kJ + -gamma 0 0 # Id: 6009693 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + Edta-4 = Al(Edta)- - log_k 19.1 - delta_h 52.7184 kJ - -gamma 0 0 + log_k 19.1 + delta_h 52.7184 kJ + -gamma 0 0 # Id: 309690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + Edta-4 + H+ = AlH(Edta) - log_k 21.8 - delta_h 36.4008 kJ - -gamma 0 0 + log_k 21.8 + delta_h 36.4008 kJ + -gamma 0 0 # Id: 309691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + Edta-4 + H2O = AlOH(Edta)-2 + H+ - log_k 12.8 - delta_h 73.6384 kJ - -gamma 0 0 + log_k 12.8 + delta_h 73.6384 kJ + -gamma 0 0 # Id: 309692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Tl+ + Edta-4 = Tl(Edta)-3 - log_k 7.27 - delta_h -43.5136 kJ - -gamma 0 0 + log_k 7.27 + delta_h -43.5136 kJ + -gamma 0 0 # Id: 8709691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Tl+ + Edta-4 + H+ = TlH(Edta)-2 - log_k 13.68 - delta_h 0 kJ - -gamma 0 0 + log_k 13.68 + delta_h 0 kJ + -gamma 0 0 # Id: 8709692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Edta-4 = Zn(Edta)-2 - log_k 18 - delta_h -19.2464 kJ - -gamma 0 0 + log_k 18 + delta_h -19.2464 kJ + -gamma 0 0 # Id: 9509691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Edta-4 + H+ = ZnH(Edta)- - log_k 21.4 - delta_h -28.4512 kJ - -gamma 0 0 + log_k 21.4 + delta_h -28.4512 kJ + -gamma 0 0 # Id: 9509692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Edta-4 + H2O = ZnOH(Edta)-3 + H+ - log_k 5.8 - delta_h 0 kJ - -gamma 0 0 + log_k 5.8 + delta_h 0 kJ + -gamma 0 0 # Id: 9509693 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Edta-4 = Cd(Edta)-2 - log_k 18.2 - delta_h -38.0744 kJ - -gamma 0 0 + log_k 18.2 + delta_h -38.0744 kJ + -gamma 0 0 # Id: 1609691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Edta-4 + H+ = CdH(Edta)- - log_k 21.5 - delta_h -39.748 kJ - -gamma 0 0 + log_k 21.5 + delta_h -39.748 kJ + -gamma 0 0 # Id: 1609692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Edta-4 + 2H+ = Hg(Edta)-2 + 2H2O - log_k 29.3 - delta_h -125.102 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Edta-4 + 2 H+ = Hg(Edta)-2 + 2 H2O + log_k 29.3 + delta_h -125.102 kJ + -gamma 0 0 # Id: 3619691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Edta-4 + 3H+ = HgH(Edta)- + 2H2O - log_k 32.9 - delta_h -128.449 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Edta-4 + 3 H+ = HgH(Edta)- + 2 H2O + log_k 32.9 + delta_h -128.449 kJ + -gamma 0 0 # Id: 3619692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Edta-4 = Cu(Edta)-2 - log_k 20.5 - delta_h -34.7272 kJ - -gamma 0 0 + log_k 20.5 + delta_h -34.7272 kJ + -gamma 0 0 # Id: 2319691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Edta-4 + H+ = CuH(Edta)- - log_k 24 - delta_h -43.0952 kJ - -gamma 0 0 + log_k 24 + delta_h -43.0952 kJ + -gamma 0 0 # Id: 2319692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + Edta-4 + 2H+ = CuH2(Edta) - log_k 26.2 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + Edta-4 + 2 H+ = CuH2(Edta) + log_k 26.2 + delta_h 0 kJ + -gamma 0 0 # Id: 2319693 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Edta-4 + H2O = CuOH(Edta)-3 + H+ - log_k 8.5 - delta_h 0 kJ - -gamma 0 0 + log_k 8.5 + delta_h 0 kJ + -gamma 0 0 # Id: 2319694 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Edta-4 = Ag(Edta)-3 - log_k 8.08 - delta_h -31.38 kJ - -gamma 0 0 + log_k 8.08 + delta_h -31.38 kJ + -gamma 0 0 # Id: 209691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Edta-4 + H+ = AgH(Edta)-2 - log_k 15.21 - delta_h 0 kJ - -gamma 0 0 + log_k 15.21 + delta_h 0 kJ + -gamma 0 0 # Id: 209693 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ni+2 + Edta-4 = Ni(Edta)-2 - log_k 20.1 - delta_h -30.9616 kJ - -gamma 0 0 + log_k 20.1 + delta_h -30.9616 kJ + -gamma 0 0 # Id: 5409691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Edta-4 + H+ = NiH(Edta)- - log_k 23.6 - delta_h -38.4928 kJ - -gamma 0 0 + log_k 23.6 + delta_h -38.4928 kJ + -gamma 0 0 # Id: 5409692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Edta-4 + H2O = NiOH(Edta)-3 + H+ - log_k 7.6 - delta_h 0 kJ - -gamma 0 0 + log_k 7.6 + delta_h 0 kJ + -gamma 0 0 # Id: 5409693 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Edta-4 = Co(Edta)-2 - log_k 18.1657 - delta_h -15 kJ - -gamma 0 0 + log_k 18.1657 + delta_h -15 kJ + -gamma 0 0 # Id: 2009691 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 Co+2 + Edta-4 + H+ = CoH(Edta)- - log_k 21.5946 - delta_h -22.9 kJ - -gamma 0 0 + log_k 21.5946 + delta_h -22.9 kJ + -gamma 0 0 # Id: 2009692 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 -Co+2 + Edta-4 + 2H+ = CoH2(Edta) - log_k 23.4986 - delta_h 0 kJ - -gamma 0 0 +Co+2 + Edta-4 + 2 H+ = CoH2(Edta) + log_k 23.4986 + delta_h 0 kJ + -gamma 0 0 # Id: 2009693 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 1.00 25.0 Co+3 + Edta-4 = Co(Edta)- - log_k 43.9735 - delta_h 0 kJ - -gamma 0 0 + log_k 43.9735 + delta_h 0 kJ + -gamma 0 0 # Id: 2019691 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 Co+3 + Edta-4 + H+ = CoH(Edta) - log_k 47.168 - delta_h 0 kJ - -gamma 0 0 + log_k 47.168 + delta_h 0 kJ + -gamma 0 0 # Id: 2019692 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 20.0 Fe+2 + Edta-4 = Fe(Edta)-2 - log_k 16 - delta_h -16.736 kJ - -gamma 0 0 + log_k 16 + delta_h -16.736 kJ + -gamma 0 0 # Id: 2809690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+2 + Edta-4 + H+ = FeH(Edta)- - log_k 19.06 - delta_h -27.6144 kJ - -gamma 0 0 + log_k 19.06 + delta_h -27.6144 kJ + -gamma 0 0 # Id: 2809691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+2 + Edta-4 + H2O = FeOH(Edta)-3 + H+ - log_k 6.5 - delta_h 0 kJ - -gamma 0 0 + log_k 6.5 + delta_h 0 kJ + -gamma 0 0 # Id: 2809692 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Fe+2 + Edta-4 + 2H2O = Fe(OH)2(Edta)-4 + 2H+ - log_k -4 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Fe+2 + Edta-4 + 2 H2O = Fe(OH)2(Edta)-4 + 2 H+ + log_k -4 + delta_h 0 kJ + -gamma 0 0 # Id: 2809693 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Fe+3 + Edta-4 = Fe(Edta)- - log_k 27.7 - delta_h -11.2968 kJ - -gamma 0 0 + log_k 27.7 + delta_h -11.2968 kJ + -gamma 0 0 # Id: 2819690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Edta-4 + H+ = FeH(Edta) - log_k 29.2 - delta_h -11.7152 kJ - -gamma 0 0 + log_k 29.2 + delta_h -11.7152 kJ + -gamma 0 0 # Id: 2819691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Edta-4 + H2O = FeOH(Edta)-2 + H+ - log_k 19.9 - delta_h 0 kJ - -gamma 0 0 + log_k 19.9 + delta_h 0 kJ + -gamma 0 0 # Id: 2819692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+3 + Edta-4 + 2H2O = Fe(OH)2(Edta)-3 + 2H+ - log_k 9.85 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + Edta-4 + 2 H2O = Fe(OH)2(Edta)-3 + 2 H+ + log_k 9.85 + delta_h 0 kJ + -gamma 0 0 # Id: 2819693 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Mn+2 + Edta-4 = Mn(Edta)-2 - log_k 15.6 - delta_h -19.2464 kJ - -gamma 0 0 + log_k 15.6 + delta_h -19.2464 kJ + -gamma 0 0 # Id: 4709691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + Edta-4 + H+ = MnH(Edta)- - log_k 19.1 - delta_h -24.2672 kJ - -gamma 0 0 + log_k 19.1 + delta_h -24.2672 kJ + -gamma 0 0 # Id: 4709692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cr+2 + Edta-4 = Cr(Edta)-2 - log_k 15.3 - delta_h 0 kJ - -gamma 0 0 + log_k 15.3 + delta_h 0 kJ + -gamma 0 0 # Id: 2109691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cr+2 + Edta-4 + H+ = CrH(Edta)- - log_k 19.1 - delta_h 0 kJ - -gamma 0 0 + log_k 19.1 + delta_h 0 kJ + -gamma 0 0 # Id: 2109692 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cr(OH)2+ + Edta-4 + 2H+ = Cr(Edta)- + 2H2O - log_k 35.5 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + Edta-4 + 2 H+ = Cr(Edta)- + 2 H2O + log_k 35.5 + delta_h 0 kJ + -gamma 0 0 # Id: 2119691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cr(OH)2+ + Edta-4 + 3H+ = CrH(Edta) + 2H2O - log_k 37.4 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + Edta-4 + 3 H+ = CrH(Edta) + 2 H2O + log_k 37.4 + delta_h 0 kJ + -gamma 0 0 # Id: 2119692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cr(OH)2+ + Edta-4 + H+ = CrOH(Edta)-2 + H2O - log_k 27.7 - delta_h 0 kJ - -gamma 0 0 + log_k 27.7 + delta_h 0 kJ + -gamma 0 0 # Id: 2119693 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Be+2 + Edta-4 = Be(Edta)-2 - log_k 11.4157 - delta_h 41 kJ - -gamma 0 0 + log_k 11.4157 + delta_h 41 kJ + -gamma 0 0 # Id: 1109691 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 Mg+2 + Edta-4 = Mg(Edta)-2 - log_k 10.57 - delta_h 13.8072 kJ - -gamma 0 0 + log_k 10.57 + delta_h 13.8072 kJ + -gamma 0 0 # Id: 4609690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mg+2 + Edta-4 + H+ = MgH(Edta)- - log_k 14.97 - delta_h 0 kJ - -gamma 0 0 + log_k 14.97 + delta_h 0 kJ + -gamma 0 0 # Id: 4609691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Edta-4 = Ca(Edta)-2 - log_k 12.42 - delta_h -25.5224 kJ - -gamma 0 0 + log_k 12.42 + delta_h -25.5224 kJ + -gamma 0 0 # Id: 1509690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Edta-4 + H+ = CaH(Edta)- - log_k 15.9 - delta_h 0 kJ - -gamma 0 0 + log_k 15.9 + delta_h 0 kJ + -gamma 0 0 # Id: 1509691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Sr+2 + Edta-4 = Sr(Edta)-2 - log_k 10.4357 - delta_h -17 kJ - -gamma 0 0 + log_k 10.4357 + delta_h -17 kJ + -gamma 0 0 # Id: 8009691 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 Sr+2 + Edta-4 + H+ = SrH(Edta)- - log_k 14.7946 - delta_h 0 kJ - -gamma 0 0 + log_k 14.7946 + delta_h 0 kJ + -gamma 0 0 # Id: 8009692 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 20.0 Ba+2 + Edta-4 = Ba(Edta)-2 - log_k 7.72 - delta_h -20.5016 kJ - -gamma 0 0 + log_k 7.72 + delta_h -20.5016 kJ + -gamma 0 0 # Id: 1009691 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Na+ + Edta-4 = Na(Edta)-3 - log_k 2.7 - delta_h -5.8576 kJ - -gamma 0 0 + log_k 2.7 + delta_h -5.8576 kJ + -gamma 0 0 # Id: 5009690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: K+ + Edta-4 = K(Edta)-3 - log_k 1.7 - delta_h 0 kJ - -gamma 0 0 + log_k 1.7 + delta_h 0 kJ + -gamma 0 0 # Id: 4109690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Propionate- = H(Propionate) - log_k 4.874 - delta_h 0.66 kJ - -gamma 0 0 + log_k 4.874 + delta_h 0.66 kJ + -gamma 0 0 # Id: 3309711 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Pb+2 + Propionate- = Pb(Propionate)+ - log_k 2.64 - delta_h 0 kJ - -gamma 0 0 + log_k 2.64 + delta_h 0 kJ + -gamma 0 0 # Id: 6009711 - # log K source: NIST46.4 - # Delta H source: SCD2.62 + # log K source: NIST46.4 + # Delta H source: SCD2.62 #T and ionic strength: 0.00 35.0 -Pb+2 + 2Propionate- = Pb(Propionate)2 - log_k 3.1765 - delta_h 0 kJ - -gamma 0 0 +Pb+2 + 2 Propionate- = Pb(Propionate)2 + log_k 3.1765 + delta_h 0 kJ + -gamma 0 0 # Id: 6009712 - # log K source: NIST46.4 - # Delta H source: SCD2.62 + # log K source: NIST46.4 + # Delta H source: SCD2.62 #T and ionic strength: 2.00 25.0 Zn+2 + Propionate- = Zn(Propionate)+ - log_k 1.4389 - delta_h 0 kJ - -gamma 0 0 + log_k 1.4389 + delta_h 0 kJ + -gamma 0 0 # Id: 9509711 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 -Zn+2 + 2Propionate- = Zn(Propionate)2 - log_k 1.842 - delta_h 0 kJ - -gamma 0 0 +Zn+2 + 2 Propionate- = Zn(Propionate)2 + log_k 1.842 + delta_h 0 kJ + -gamma 0 0 # Id: 9509712 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 1.00 25.0 Cd+2 + Propionate- = Cd(Propionate)+ - log_k 1.598 - delta_h 0 kJ - -gamma 0 0 + log_k 1.598 + delta_h 0 kJ + -gamma 0 0 # Id: 1609711 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 1.00 25.0 -Cd+2 + 2Propionate- = Cd(Propionate)2 - log_k 2.472 - delta_h 0 kJ - -gamma 0 0 +Cd+2 + 2 Propionate- = Cd(Propionate)2 + log_k 2.472 + delta_h 0 kJ + -gamma 0 0 # Id: 1609712 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 1.00 25.0 -Hg(OH)2 + 2H+ + Propionate- = Hg(Propionate)+ + 2H2O - log_k 10.594 - delta_h 0 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + Propionate- = Hg(Propionate)+ + 2 H2O + log_k 10.594 + delta_h 0 kJ + -gamma 0 0 # Id: 3619711 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.00 25.0 Cu+2 + Propionate- = Cu(Propionate)+ - log_k 2.22 - delta_h 4.1 kJ - -gamma 0 0 + log_k 2.22 + delta_h 4.1 kJ + -gamma 0 0 # Id: 2319711 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Cu+2 + 2Propionate- = Cu(Propionate)2 - log_k 3.5 - delta_h 0 kJ - -gamma 0 0 +Cu+2 + 2 Propionate- = Cu(Propionate)2 + log_k 3.5 + delta_h 0 kJ + -gamma 0 0 # Id: 2319712 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.00 25.0 Ni+2 + Propionate- = Ni(Propionate)+ - log_k 0.908 - delta_h 0 kJ - -gamma 0 0 + log_k 0.908 + delta_h 0 kJ + -gamma 0 0 # Id: 5409711 - # log K source: NIST46.4 - # Delta H source: SCD2.62 + # log K source: NIST46.4 + # Delta H source: SCD2.62 #T and ionic strength: 1.00 25.0 Co+2 + Propionate- = Co(Propionate)+ - log_k 0.671 - delta_h 4.6 kJ - -gamma 0 0 + log_k 0.671 + delta_h 4.6 kJ + -gamma 0 0 # Id: 2009711 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 2.00 25.0 -Co+2 + 2Propionate- = Co(Propionate)2 - log_k 0.5565 - delta_h 16 kJ - -gamma 0 0 +Co+2 + 2 Propionate- = Co(Propionate)2 + log_k 0.5565 + delta_h 16 kJ + -gamma 0 0 # Id: 2009712 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 2.00 25.0 Fe+3 + Propionate- = Fe(Propionate)+2 - log_k 4.012 - delta_h 0 kJ - -gamma 0 0 + log_k 4.012 + delta_h 0 kJ + -gamma 0 0 # Id: 2819711 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 1.00 20.0 -Cr(OH)2+ + 2H+ + Propionate- = Cr(Propionate)+2 + 2H2O - log_k 15.0773 - delta_h 0 kJ - -gamma 0 0 +Cr(OH)2+ + 2 H+ + Propionate- = Cr(Propionate)+2 + 2 H2O + log_k 15.0773 + delta_h 0 kJ + -gamma 0 0 # Id: 2119711 - # log K source: NIST46.4 - # Delta H source: SCD2.62 + # log K source: NIST46.4 + # Delta H source: SCD2.62 #T and ionic strength: 0.50 25.0 -Cr(OH)2+ + 2H+ + 2Propionate- = Cr(Propionate)2+ + 2H2O - log_k 17.9563 - delta_h 0 kJ - -gamma 0 0 +Cr(OH)2+ + 2 H+ + 2 Propionate- = Cr(Propionate)2+ + 2 H2O + log_k 17.9563 + delta_h 0 kJ + -gamma 0 0 # Id: 2119712 - # log K source: NIST46.4 - # Delta H source: SCD2.62 + # log K source: NIST46.4 + # Delta H source: SCD2.62 #T and ionic strength: 0.50 25.0 -Cr(OH)2+ + 2H+ + 3Propionate- = Cr(Propionate)3 + 2H2O - log_k 20.8858 - delta_h 0 kJ - -gamma 0 0 +Cr(OH)2+ + 2 H+ + 3 Propionate- = Cr(Propionate)3 + 2 H2O + log_k 20.8858 + delta_h 0 kJ + -gamma 0 0 # Id: 2119713 - # log K source: NIST46.4 - # Delta H source: SCD2.62 + # log K source: NIST46.4 + # Delta H source: SCD2.62 #T and ionic strength: 0.50 25.0 Mg+2 + Propionate- = Mg(Propionate)+ - log_k 0.9689 - delta_h 4.2677 kJ - -gamma 0 0 + log_k 0.9689 + delta_h 4.2677 kJ + -gamma 0 0 # Id: 4609710 - # log K source: NIST46.4 - # Delta H source: SCD2.62 + # log K source: NIST46.4 + # Delta H source: SCD2.62 #T and ionic strength: 0.10 25.0 Ca+2 + Propionate- = Ca(Propionate)+ - log_k 0.9289 - delta_h 3.3472 kJ - -gamma 0 0 + log_k 0.9289 + delta_h 3.3472 kJ + -gamma 0 0 # Id: 1509710 - # log K source: NIST46.4 - # Delta H source: SCD2.62 + # log K source: NIST46.4 + # Delta H source: SCD2.62 #T and ionic strength: 0.10 25.0 Sr+2 + Propionate- = Sr(Propionate)+ - log_k 0.8589 - delta_h 0 kJ - -gamma 0 0 + log_k 0.8589 + delta_h 0 kJ + -gamma 0 0 # Id: 8009711 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 Ba+2 + Propionate- = Ba(Propionate)+ - log_k 0.7689 - delta_h 0 kJ - -gamma 0 0 + log_k 0.7689 + delta_h 0 kJ + -gamma 0 0 # Id: 1009711 - # log K source: NIST46.4 - # Delta H source: SCD2.62 + # log K source: NIST46.4 + # Delta H source: SCD2.62 #T and ionic strength: 0.10 25.0 -Ba+2 + 2Propionate- = Ba(Propionate)2 - log_k 0.9834 - delta_h 0 kJ - -gamma 0 0 +Ba+2 + 2 Propionate- = Ba(Propionate)2 + log_k 0.9834 + delta_h 0 kJ + -gamma 0 0 # Id: 1009712 - # log K source: NIST46.4 - # Delta H source: SCD2.62 + # log K source: NIST46.4 + # Delta H source: SCD2.62 #T and ionic strength: 0.10 25.0 H+ + Butyrate- = H(Butyrate) - log_k 4.819 - delta_h 2.8 kJ - -gamma 0 0 + log_k 4.819 + delta_h 2.8 kJ + -gamma 0 0 # Id: 3309721 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Pb+2 + Butyrate- = Pb(Butyrate)+ - log_k 2.101 - delta_h 0 kJ - -gamma 0 0 + log_k 2.101 + delta_h 0 kJ + -gamma 0 0 # Id: 6009721 - # log K source: NIST46.4 - # Delta H source: SCD2.62 + # log K source: NIST46.4 + # Delta H source: SCD2.62 #T and ionic strength: 2.00 25.0 Zn+2 + Butyrate- = Zn(Butyrate)+ - log_k 1.4289 - delta_h 0 kJ - -gamma 0 0 + log_k 1.4289 + delta_h 0 kJ + -gamma 0 0 # Id: 9509721 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 -Hg(OH)2 + 2H+ + Butyrate- = Hg(Butyrate)+ + 2H2O - log_k 10.3529 - delta_h 0 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + Butyrate- = Hg(Butyrate)+ + 2 H2O + log_k 10.3529 + delta_h 0 kJ + -gamma 0 0 # Id: 3619721 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 Cu+2 + Butyrate- = Cu(Butyrate)+ - log_k 2.14 - delta_h 0 kJ - -gamma 0 0 + log_k 2.14 + delta_h 0 kJ + -gamma 0 0 # Id: 2319721 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.00 25.0 Ni+2 + Butyrate- = Ni(Butyrate)+ - log_k 0.691 - delta_h 0 kJ - -gamma 0 0 + log_k 0.691 + delta_h 0 kJ + -gamma 0 0 # Id: 5409721 - # log K source: NIST46.4 - # Delta H source: SCD2.62 + # log K source: NIST46.4 + # Delta H source: SCD2.62 #T and ionic strength: 2.00 25.0 Co+2 + Butyrate- = Co(Butyrate)+ - log_k 0.591 - delta_h 0 kJ - -gamma 0 0 + log_k 0.591 + delta_h 0 kJ + -gamma 0 0 # Id: 2009721 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 2.00 25.0 -Co+2 + 2Butyrate- = Co(Butyrate)2 - log_k 0.7765 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 2 Butyrate- = Co(Butyrate)2 + log_k 0.7765 + delta_h 0 kJ + -gamma 0 0 # Id: 2009722 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 2.00 25.0 Mg+2 + Butyrate- = Mg(Butyrate)+ - log_k 0.9589 - delta_h 0 kJ - -gamma 0 0 + log_k 0.9589 + delta_h 0 kJ + -gamma 0 0 # Id: 4609720 - # log K source: NIST46.4 - # Delta H source: SCD2.62 + # log K source: NIST46.4 + # Delta H source: SCD2.62 #T and ionic strength: 0.10 25.0 Ca+2 + Butyrate- = Ca(Butyrate)+ - log_k 0.9389 - delta_h 3.3472 kJ - -gamma 0 0 + log_k 0.9389 + delta_h 3.3472 kJ + -gamma 0 0 # Id: 1509720 - # log K source: NIST46.4 - # Delta H source: SCD2.62 + # log K source: NIST46.4 + # Delta H source: SCD2.62 #T and ionic strength: 0.10 25.0 Sr+2 + Butyrate- = Sr(Butyrate)+ - log_k 0.7889 - delta_h 0 kJ - -gamma 0 0 + log_k 0.7889 + delta_h 0 kJ + -gamma 0 0 # Id: 8009721 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 Ba+2 + Butyrate- = Ba(Butyrate)+ - log_k 0.7389 - delta_h 0 kJ - -gamma 0 0 + log_k 0.7389 + delta_h 0 kJ + -gamma 0 0 # Id: 1009721 - # log K source: NIST46.4 - # Delta H source: SCD2.62 + # log K source: NIST46.4 + # Delta H source: SCD2.62 #T and ionic strength: 0.10 25.0 -Ba+2 + 2Butyrate- = Ba(Butyrate)2 - log_k 0.88 - delta_h 0 kJ - -gamma 0 0 +Ba+2 + 2 Butyrate- = Ba(Butyrate)2 + log_k 0.88 + delta_h 0 kJ + -gamma 0 0 # Id: 1009722 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: H+ + Isobutyrate- = H(Isobutyrate) - log_k 4.849 - delta_h 3.2217 kJ - -gamma 0 0 + log_k 4.849 + delta_h 3.2217 kJ + -gamma 0 0 # Id: 3309731 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Isobutyrate- = Zn(Isobutyrate)+ - log_k 1.44 - delta_h 0 kJ - -gamma 0 0 + log_k 1.44 + delta_h 0 kJ + -gamma 0 0 # Id: 9509731 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Isobutyrate- = Cu(Isobutyrate)+ - log_k 2.17 - delta_h 0 kJ - -gamma 0 0 + log_k 2.17 + delta_h 0 kJ + -gamma 0 0 # Id: 2319731 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Isobutyrate- = Cu(Isobutyrate)2 - log_k 3.3 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2 Isobutyrate- = Cu(Isobutyrate)2 + log_k 3.3 + delta_h 0 kJ + -gamma 0 0 # Id: 2319732 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Isobutyrate- = Fe(Isobutyrate)+2 - log_k 4.2 - delta_h 0 kJ - -gamma 0 0 + log_k 4.2 + delta_h 0 kJ + -gamma 0 0 # Id: 2819731 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Isobutyrate- = Ca(Isobutyrate)+ - log_k 0.51 - delta_h 0 kJ - -gamma 0 0 + log_k 0.51 + delta_h 0 kJ + -gamma 0 0 # Id: 1509731 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: H+ + Two_picoline = H(Two_picoline)+ - log_k 5.95 - delta_h -25.5224 kJ - -gamma 0 0 + log_k 5.95 + delta_h -25.5224 kJ + -gamma 0 0 # Id: 3309801 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Two_picoline = Cu(Two_picoline)+2 - log_k 1.3 - delta_h 0 kJ - -gamma 0 0 + log_k 1.3 + delta_h 0 kJ + -gamma 0 0 # Id: 2319801 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Two_picoline = Cu(Two_picoline)2+2 - log_k 2.8 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2 Two_picoline = Cu(Two_picoline)2+2 + log_k 2.8 + delta_h 0 kJ + -gamma 0 0 # Id: 2319802 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+ + Two_picoline = Cu(Two_picoline)+ - log_k 5.4 - delta_h 0 kJ - -gamma 0 0 + log_k 5.4 + delta_h 0 kJ + -gamma 0 0 # Id: 2309801 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + 2Two_picoline = Cu(Two_picoline)2+ - log_k 7.65 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 2 Two_picoline = Cu(Two_picoline)2+ + log_k 7.65 + delta_h 0 kJ + -gamma 0 0 # Id: 2309802 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + 3Two_picoline = Cu(Two_picoline)3+ - log_k 8.5 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 3 Two_picoline = Cu(Two_picoline)3+ + log_k 8.5 + delta_h 0 kJ + -gamma 0 0 # Id: 2309803 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Two_picoline = Ag(Two_picoline)+ - log_k 2.32 - delta_h -24.2672 kJ - -gamma 0 0 + log_k 2.32 + delta_h -24.2672 kJ + -gamma 0 0 # Id: 209801 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Two_picoline = Ag(Two_picoline)2+ - log_k 4.68 - delta_h -42.6768 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2 Two_picoline = Ag(Two_picoline)2+ + log_k 4.68 + delta_h -42.6768 kJ + -gamma 0 0 # Id: 209802 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Two_picoline = Ni(Two_picoline)+2 - log_k 0.4 - delta_h 0 kJ - -gamma 0 0 + log_k 0.4 + delta_h 0 kJ + -gamma 0 0 # Id: 5409801 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Three_picoline = H(Three_picoline)+ - log_k 5.7 - delta_h -23.8488 kJ - -gamma 0 0 + log_k 5.7 + delta_h -23.8488 kJ + -gamma 0 0 # Id: 3309811 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Three_picoline = Zn(Three_picoline)+2 - log_k 1 - delta_h 0 kJ - -gamma 0 0 + log_k 1 + delta_h 0 kJ + -gamma 0 0 # Id: 9509811 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 2Three_picoline = Zn(Three_picoline)2+2 - log_k 2.1 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2 Three_picoline = Zn(Three_picoline)2+2 + log_k 2.1 + delta_h 0 kJ + -gamma 0 0 # Id: 9509812 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 3Three_picoline = Zn(Three_picoline)3+2 - log_k 2.6 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 3 Three_picoline = Zn(Three_picoline)3+2 + log_k 2.6 + delta_h 0 kJ + -gamma 0 0 # Id: 9509813 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 4Three_picoline = Zn(Three_picoline)4+2 - log_k 3.7 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 4 Three_picoline = Zn(Three_picoline)4+2 + log_k 3.7 + delta_h 0 kJ + -gamma 0 0 # Id: 9509814 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Three_picoline = Cd(Three_picoline)+2 - log_k 1.42 - delta_h 0 kJ - -gamma 0 0 + log_k 1.42 + delta_h 0 kJ + -gamma 0 0 # Id: 1609811 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 2Three_picoline = Cd(Three_picoline)2+2 - log_k 2.27 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 2 Three_picoline = Cd(Three_picoline)2+2 + log_k 2.27 + delta_h 0 kJ + -gamma 0 0 # Id: 1609812 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 3Three_picoline = Cd(Three_picoline)3+2 - log_k 3.6 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 3 Three_picoline = Cd(Three_picoline)3+2 + log_k 3.6 + delta_h 0 kJ + -gamma 0 0 # Id: 1609813 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 4Three_picoline = Cd(Three_picoline)4+2 - log_k 4 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 4 Three_picoline = Cd(Three_picoline)4+2 + log_k 4 + delta_h 0 kJ + -gamma 0 0 # Id: 1609814 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+ + Three_picoline = Cu(Three_picoline)+ - log_k 5.6 - delta_h 0 kJ - -gamma 0 0 + log_k 5.6 + delta_h 0 kJ + -gamma 0 0 # Id: 2309811 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + 2Three_picoline = Cu(Three_picoline)2+ - log_k 7.78 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 2 Three_picoline = Cu(Three_picoline)2+ + log_k 7.78 + delta_h 0 kJ + -gamma 0 0 # Id: 2309812 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + 3Three_picoline = Cu(Three_picoline)3+ - log_k 8.6 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 3 Three_picoline = Cu(Three_picoline)3+ + log_k 8.6 + delta_h 0 kJ + -gamma 0 0 # Id: 2309813 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + 4Three_picoline = Cu(Three_picoline)4+ - log_k 9 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 4 Three_picoline = Cu(Three_picoline)4+ + log_k 9 + delta_h 0 kJ + -gamma 0 0 # Id: 2309814 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Three_picoline = Cu(Three_picoline)+2 - log_k 2.77 - delta_h 0 kJ - -gamma 0 0 + log_k 2.77 + delta_h 0 kJ + -gamma 0 0 # Id: 2319811 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Three_picoline = Cu(Three_picoline)2+2 - log_k 4.8 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2 Three_picoline = Cu(Three_picoline)2+2 + log_k 4.8 + delta_h 0 kJ + -gamma 0 0 # Id: 2319812 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 3Three_picoline = Cu(Three_picoline)3+2 - log_k 6.3 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 3 Three_picoline = Cu(Three_picoline)3+2 + log_k 6.3 + delta_h 0 kJ + -gamma 0 0 # Id: 2319813 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 4Three_picoline = Cu(Three_picoline)4+2 - log_k 7.2 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 4 Three_picoline = Cu(Three_picoline)4+2 + log_k 7.2 + delta_h 0 kJ + -gamma 0 0 # Id: 2319814 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Three_picoline = Ag(Three_picoline)+ - log_k 2.2 - delta_h -21.7568 kJ - -gamma 0 0 + log_k 2.2 + delta_h -21.7568 kJ + -gamma 0 0 # Id: 209811 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Three_picoline = Ag(Three_picoline)2+ - log_k 4.46 - delta_h -49.7896 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2 Three_picoline = Ag(Three_picoline)2+ + log_k 4.46 + delta_h -49.7896 kJ + -gamma 0 0 # Id: 209812 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Three_picoline = Ni(Three_picoline)+2 - log_k 1.87 - delta_h 0 kJ - -gamma 0 0 + log_k 1.87 + delta_h 0 kJ + -gamma 0 0 # Id: 5409811 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 2Three_picoline = Ni(Three_picoline)2+2 - log_k 3.3 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2 Three_picoline = Ni(Three_picoline)2+2 + log_k 3.3 + delta_h 0 kJ + -gamma 0 0 # Id: 5409812 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 3Three_picoline = Ni(Three_picoline)3+2 - log_k 4.1 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 3 Three_picoline = Ni(Three_picoline)3+2 + log_k 4.1 + delta_h 0 kJ + -gamma 0 0 # Id: 5409813 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 4Three_picoline = Ni(Three_picoline)4+2 - log_k 4.6 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 4 Three_picoline = Ni(Three_picoline)4+2 + log_k 4.6 + delta_h 0 kJ + -gamma 0 0 # Id: 5409814 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Three_picoline = Co(Three_picoline)+2 - log_k 1.4 - delta_h 0 kJ - -gamma 0 0 + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 # Id: 2009811 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.50 25.0 -Co+2 + 2Three_picoline = Co(Three_picoline)2+2 - log_k 2.2 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 2 Three_picoline = Co(Three_picoline)2+2 + log_k 2.2 + delta_h 0 kJ + -gamma 0 0 # Id: 2009812 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.50 25.0 -Co+2 + 3Three_picoline = Co(Three_picoline)3+2 - log_k 2.5 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 3 Three_picoline = Co(Three_picoline)3+2 + log_k 2.5 + delta_h 0 kJ + -gamma 0 0 # Id: 2009813 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.50 25.0 H+ + Four_picoline = H(Four_picoline)+ - log_k 6.03 - delta_h -25.3132 kJ - -gamma 0 0 + log_k 6.03 + delta_h -25.3132 kJ + -gamma 0 0 # Id: 3309821 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Four_picoline = Zn(Four_picoline)+2 - log_k 1.4 - delta_h 0 kJ - -gamma 0 0 + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 # Id: 9509821 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 2Four_picoline = Zn(Four_picoline)2+2 - log_k 2.11 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2 Four_picoline = Zn(Four_picoline)2+2 + log_k 2.11 + delta_h 0 kJ + -gamma 0 0 # Id: 9509822 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 3Four_picoline = Zn(Four_picoline)3+2 - log_k 2.85 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 3 Four_picoline = Zn(Four_picoline)3+2 + log_k 2.85 + delta_h 0 kJ + -gamma 0 0 # Id: 9509823 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Four_picoline = Cd(Four_picoline)+2 - log_k 1.59 - delta_h 0 kJ - -gamma 0 0 + log_k 1.59 + delta_h 0 kJ + -gamma 0 0 # Id: 1609821 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 2Four_picoline = Cd(Four_picoline)2+2 - log_k 2.4 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 2 Four_picoline = Cd(Four_picoline)2+2 + log_k 2.4 + delta_h 0 kJ + -gamma 0 0 # Id: 1609822 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 3Four_picoline = Cd(Four_picoline)3+2 - log_k 3.18 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 3 Four_picoline = Cd(Four_picoline)3+2 + log_k 3.18 + delta_h 0 kJ + -gamma 0 0 # Id: 1609823 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cd+2 + 4Four_picoline = Cd(Four_picoline)4+2 - log_k 4 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cd+2 + 4 Four_picoline = Cd(Four_picoline)4+2 + log_k 4 + delta_h 0 kJ + -gamma 0 0 # Id: 1609824 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+ + Four_picoline = Cu(Four_picoline)+ - log_k 5.65 - delta_h 0 kJ - -gamma 0 0 + log_k 5.65 + delta_h 0 kJ + -gamma 0 0 # Id: 2309821 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + 2Four_picoline = Cu(Four_picoline)2+ - log_k 8.2 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 2 Four_picoline = Cu(Four_picoline)2+ + log_k 8.2 + delta_h 0 kJ + -gamma 0 0 # Id: 2309822 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + 3Four_picoline = Cu(Four_picoline)3+ - log_k 8.8 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 3 Four_picoline = Cu(Four_picoline)3+ + log_k 8.8 + delta_h 0 kJ + -gamma 0 0 # Id: 2309823 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+ + 4Four_picoline = Cu(Four_picoline)4+ - log_k 9.2 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+ + 4 Four_picoline = Cu(Four_picoline)4+ + log_k 9.2 + delta_h 0 kJ + -gamma 0 0 # Id: 2309824 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Four_picoline = Cu(Four_picoline)+2 - log_k 2.88 - delta_h 0 kJ - -gamma 0 0 + log_k 2.88 + delta_h 0 kJ + -gamma 0 0 # Id: 2319821 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Four_picoline = Cu(Four_picoline)2+2 - log_k 5.16 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2 Four_picoline = Cu(Four_picoline)2+2 + log_k 5.16 + delta_h 0 kJ + -gamma 0 0 # Id: 2319822 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 3Four_picoline = Cu(Four_picoline)3+2 - log_k 6.77 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 3 Four_picoline = Cu(Four_picoline)3+2 + log_k 6.77 + delta_h 0 kJ + -gamma 0 0 # Id: 2319823 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 4Four_picoline = Cu(Four_picoline)4+2 - log_k 8.08 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 4 Four_picoline = Cu(Four_picoline)4+2 + log_k 8.08 + delta_h 0 kJ + -gamma 0 0 # Id: 2319824 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 5Four_picoline = Cu(Four_picoline)5+2 - log_k 8.3 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 5 Four_picoline = Cu(Four_picoline)5+2 + log_k 8.3 + delta_h 0 kJ + -gamma 0 0 # Id: 2319825 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Four_picoline = Ag(Four_picoline)+ - log_k 2.03 - delta_h -25.5224 kJ - -gamma 0 0 + log_k 2.03 + delta_h -25.5224 kJ + -gamma 0 0 # Id: 209821 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Four_picoline = Ag(Four_picoline)2+ - log_k 4.39 - delta_h -53.5552 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2 Four_picoline = Ag(Four_picoline)2+ + log_k 4.39 + delta_h -53.5552 kJ + -gamma 0 0 # Id: 209822 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Four_picoline = Ni(Four_picoline)+2 - log_k 2.11 - delta_h 0 kJ - -gamma 0 0 + log_k 2.11 + delta_h 0 kJ + -gamma 0 0 # Id: 5409821 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 2Four_picoline = Ni(Four_picoline)2+2 - log_k 3.59 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2 Four_picoline = Ni(Four_picoline)2+2 + log_k 3.59 + delta_h 0 kJ + -gamma 0 0 # Id: 5409822 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 3Four_picoline = Ni(Four_picoline)3+2 - log_k 4.34 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 3 Four_picoline = Ni(Four_picoline)3+2 + log_k 4.34 + delta_h 0 kJ + -gamma 0 0 # Id: 5409823 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 4Four_picoline = Ni(Four_picoline)4+2 - log_k 4.7 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 4 Four_picoline = Ni(Four_picoline)4+2 + log_k 4.7 + delta_h 0 kJ + -gamma 0 0 # Id: 5409824 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Four_picoline = Co(Four_picoline)+2 - log_k 1.56 - delta_h 0 kJ - -gamma 0 0 + log_k 1.56 + delta_h 0 kJ + -gamma 0 0 # Id: 2009821 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.50 25.0 -Co+2 + 2Four_picoline = Co(Four_picoline)2+2 - log_k 2.51 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 2 Four_picoline = Co(Four_picoline)2+2 + log_k 2.51 + delta_h 0 kJ + -gamma 0 0 # Id: 2009822 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.50 25.0 -Co+2 + 3Four_picoline = Co(Four_picoline)3+2 - log_k 2.94 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 3 Four_picoline = Co(Four_picoline)3+2 + log_k 2.94 + delta_h 0 kJ + -gamma 0 0 # Id: 2009823 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.50 25.0 -Co+2 + 4Four_picoline = Co(Four_picoline)4+2 - log_k 3.17 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 4 Four_picoline = Co(Four_picoline)4+2 + log_k 3.17 + delta_h 0 kJ + -gamma 0 0 # Id: 2009824 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.50 25.0 H+ + Formate- = H(Formate) - log_k 3.745 - delta_h 0.1674 kJ - -gamma 0 0 + log_k 3.745 + delta_h 0.1674 kJ + -gamma 0 0 # Id: 3309831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Formate- = Pb(Formate)+ - log_k 2.2 - delta_h 0 kJ - -gamma 0 0 + log_k 2.2 + delta_h 0 kJ + -gamma 0 0 # Id: 6009831 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Zn+2 + Formate- = Zn(Formate)+ - log_k 1.44 - delta_h 0 kJ - -gamma 0 0 + log_k 1.44 + delta_h 0 kJ + -gamma 0 0 # Id: 9509831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Formate- = Cd(Formate)+ - log_k 1.7 - delta_h 0 kJ - -gamma 0 0 + log_k 1.7 + delta_h 0 kJ + -gamma 0 0 # Id: 1609831 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Hg(OH)2 + Formate- + 2H+ = Hg(Formate)+ + 2H2O - log_k 9.6 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Hg(OH)2 + Formate- + 2 H+ = Hg(Formate)+ + 2 H2O + log_k 9.6 + delta_h 0 kJ + -gamma 0 0 # Id: 3619831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Formate- = Cu(Formate)+ - log_k 2 - delta_h 0 kJ - -gamma 0 0 + log_k 2 + delta_h 0 kJ + -gamma 0 0 # Id: 2319831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Formate- = Ni(Formate)+ - log_k 1.22 - delta_h 0 kJ - -gamma 0 0 + log_k 1.22 + delta_h 0 kJ + -gamma 0 0 # Id: 5409831 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Co+2 + Formate- = Co(Formate)+ - log_k 1.209 - delta_h 0 kJ - -gamma 0 0 + log_k 1.209 + delta_h 0 kJ + -gamma 0 0 # Id: 2009831 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.50 30.0 -Co+2 + 2Formate- = Co(Formate)2 - log_k 1.1365 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 2 Formate- = Co(Formate)2 + log_k 1.1365 + delta_h 0 kJ + -gamma 0 0 # Id: 2009832 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 2.00 25.0 Cr+2 + Formate- = Cr(Formate)+ - log_k 1.07 - delta_h 0 kJ - -gamma 0 0 + log_k 1.07 + delta_h 0 kJ + -gamma 0 0 # Id: 2109831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mg+2 + Formate- = Mg(Formate)+ - log_k 1.43 - delta_h 0 kJ - -gamma 0 0 + log_k 1.43 + delta_h 0 kJ + -gamma 0 0 # Id: 4609831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Formate- = Ca(Formate)+ - log_k 1.43 - delta_h 4.184 kJ - -gamma 0 0 + log_k 1.43 + delta_h 4.184 kJ + -gamma 0 0 # Id: 1509831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Sr+2 + Formate- = Sr(Formate)+ - log_k 1.39 - delta_h 4 kJ - -gamma 0 0 + log_k 1.39 + delta_h 4 kJ + -gamma 0 0 # Id: 8009831 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Ba+2 + Formate- = Ba(Formate)+ - log_k 1.38 - delta_h 0 kJ - -gamma 0 0 + log_k 1.38 + delta_h 0 kJ + -gamma 0 0 # Id: 1009831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Isovalerate- = H(Isovalerate) - log_k 4.781 - delta_h 4.5606 kJ - -gamma 0 0 + log_k 4.781 + delta_h 4.5606 kJ + -gamma 0 0 # Id: 3309841 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Isovalerate- = Zn(Isovalerate)+ - log_k 1.39 - delta_h 0 kJ - -gamma 0 0 + log_k 1.39 + delta_h 0 kJ + -gamma 0 0 # Id: 9509841 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Isovalerate- = Cu(Isovalerate)+ - log_k 2.08 - delta_h 0 kJ - -gamma 0 0 + log_k 2.08 + delta_h 0 kJ + -gamma 0 0 # Id: 2319841 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Isovalerate- = Ca(Isovalerate)+ - log_k 0.2 - delta_h 0 kJ - -gamma 0 0 + log_k 0.2 + delta_h 0 kJ + -gamma 0 0 # Id: 1509841 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: H+ + Valerate- = H(Valerate) - log_k 4.843 - delta_h 2.887 kJ - -gamma 0 0 + log_k 4.843 + delta_h 2.887 kJ + -gamma 0 0 # Id: 3309851 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Valerate- = Cu(Valerate)+ - log_k 2.12 - delta_h 0 kJ - -gamma 0 0 + log_k 2.12 + delta_h 0 kJ + -gamma 0 0 # Id: 2319851 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Valerate- = Ca(Valerate)+ - log_k 0.3 - delta_h 0 kJ - -gamma 0 0 + log_k 0.3 + delta_h 0 kJ + -gamma 0 0 # Id: 1509851 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ba+2 + Valerate- = Ba(Valerate)+ - log_k -0.2 - delta_h 0 kJ - -gamma 0 0 + log_k -0.2 + delta_h 0 kJ + -gamma 0 0 # Id: 1009851 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: H+ + Acetate- = H(Acetate) - log_k 4.757 - delta_h 0.41 kJ - -gamma 0 0 + log_k 4.757 + delta_h 0.41 kJ + -gamma 0 0 # Id: 3309921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Sn(OH)2 + 2H+ + Acetate- = Sn(Acetate)+ + 2H2O - log_k 10.0213 - delta_h 0 kJ - -gamma 0 0 +Sn(OH)2 + 2 H+ + Acetate- = Sn(Acetate)+ + 2 H2O + log_k 10.0213 + delta_h 0 kJ + -gamma 0 0 # Id: 7909921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 3.00 25.0 -Sn(OH)2 + 2H+ + 2Acetate- = Sn(Acetate)2 + 2H2O - log_k 12.32 - delta_h 0 kJ - -gamma 0 0 +Sn(OH)2 + 2 H+ + 2 Acetate- = Sn(Acetate)2 + 2 H2O + log_k 12.32 + delta_h 0 kJ + -gamma 0 0 # Id: 7909922 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 3.00 25.0 -Sn(OH)2 + 2H+ + 3Acetate- = Sn(Acetate)3- + 2H2O - log_k 13.55 - delta_h 0 kJ - -gamma 0 0 +Sn(OH)2 + 2 H+ + 3 Acetate- = Sn(Acetate)3- + 2 H2O + log_k 13.55 + delta_h 0 kJ + -gamma 0 0 # Id: 7909923 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 3.00 25.0 Pb+2 + Acetate- = Pb(Acetate)+ - log_k 2.68 - delta_h -0.4 kJ - -gamma 0 0 + log_k 2.68 + delta_h -0.4 kJ + -gamma 0 0 # Id: 6009921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Pb+2 + 2Acetate- = Pb(Acetate)2 - log_k 4.08 - delta_h -0.8 kJ - -gamma 0 0 +Pb+2 + 2 Acetate- = Pb(Acetate)2 + log_k 4.08 + delta_h -0.8 kJ + -gamma 0 0 # Id: 6009922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Tl+ + Acetate- = Tl(Acetate) - log_k -0.11 - delta_h 0 kJ - -gamma 0 0 + log_k -0.11 + delta_h 0 kJ + -gamma 0 0 # Id: 8709921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.00 25.0 Zn+2 + Acetate- = Zn(Acetate)+ - log_k 1.58 - delta_h 8.3 kJ - -gamma 0 0 + log_k 1.58 + delta_h 8.3 kJ + -gamma 0 0 # Id: 9509921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Zn+2 + 2Acetate- = Zn(Acetate)2 - log_k 2.6434 - delta_h 22 kJ - -gamma 0 0 +Zn+2 + 2 Acetate- = Zn(Acetate)2 + log_k 2.6434 + delta_h 22 kJ + -gamma 0 0 # Id: 9509922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 Cd+2 + Acetate- = Cd(Acetate)+ - log_k 1.93 - delta_h 9.6 kJ - -gamma 0 0 + log_k 1.93 + delta_h 9.6 kJ + -gamma 0 0 # Id: 1609921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Cd+2 + 2Acetate- = Cd(Acetate)2 - log_k 2.86 - delta_h 15 kJ - -gamma 0 0 +Cd+2 + 2 Acetate- = Cd(Acetate)2 + log_k 2.86 + delta_h 15 kJ + -gamma 0 0 # Id: 1609922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + Acetate- = Hg(Acetate)+ + 2H2O - log_k 10.494 - delta_h 0 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + Acetate- = Hg(Acetate)+ + 2 H2O + log_k 10.494 + delta_h 0 kJ + -gamma 0 0 # Id: 3619920 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.00 25.0 -Hg(OH)2 + 2H+ + 2Acetate- = Hg(Acetate)2 + 2H2O - log_k 13.83 - delta_h 0 kJ - -gamma 0 0 +Hg(OH)2 + 2 H+ + 2 Acetate- = Hg(Acetate)2 + 2 H2O + log_k 13.83 + delta_h 0 kJ + -gamma 0 0 # Id: 3619921 - # log K source: NIST46.4 - # Delta H source: SCD2.62 + # log K source: NIST46.4 + # Delta H source: SCD2.62 #T and ionic strength: 3.00 25.0 Cu+2 + Acetate- = Cu(Acetate)+ - log_k 2.21 - delta_h 7.1 kJ - -gamma 0 0 + log_k 2.21 + delta_h 7.1 kJ + -gamma 0 0 # Id: 2319921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Cu+2 + 2Acetate- = Cu(Acetate)2 - log_k 3.4 - delta_h 12 kJ - -gamma 0 0 +Cu+2 + 2 Acetate- = Cu(Acetate)2 + log_k 3.4 + delta_h 12 kJ + -gamma 0 0 # Id: 2319922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Cu+2 + 3Acetate- = Cu(Acetate)3- - log_k 3.9434 - delta_h 6.2 kJ - -gamma 0 0 +Cu+2 + 3 Acetate- = Cu(Acetate)3- + log_k 3.9434 + delta_h 6.2 kJ + -gamma 0 0 # Id: 2319923 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 Ag+ + Acetate- = Ag(Acetate) - log_k 0.73 - delta_h 3 kJ - -gamma 0 0 + log_k 0.73 + delta_h 3 kJ + -gamma 0 0 # Id: 209921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Ag+ + 2Acetate- = Ag(Acetate)2- - log_k 0.64 - delta_h 3 kJ - -gamma 0 0 +Ag+ + 2 Acetate- = Ag(Acetate)2- + log_k 0.64 + delta_h 3 kJ + -gamma 0 0 # Id: 209922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Ni+2 + Acetate- = Ni(Acetate)+ - log_k 1.37 - delta_h 8.7 kJ - -gamma 0 0 + log_k 1.37 + delta_h 8.7 kJ + -gamma 0 0 # Id: 5409921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Ni+2 + 2Acetate- = Ni(Acetate)2 - log_k 2.1 - delta_h 10 kJ - -gamma 0 0 +Ni+2 + 2 Acetate- = Ni(Acetate)2 + log_k 2.1 + delta_h 10 kJ + -gamma 0 0 # Id: 5409922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Co+2 + Acetate- = Co(Acetate)+ - log_k 1.38 - delta_h 0 kJ - -gamma 0 0 + log_k 1.38 + delta_h 0 kJ + -gamma 0 0 # Id: 2009921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.00 25.0 -Co+2 + 2Acetate- = Co(Acetate)2 - log_k 0.7565 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 2 Acetate- = Co(Acetate)2 + log_k 0.7565 + delta_h 0 kJ + -gamma 0 0 # Id: 2009922 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 2.00 25.0 Fe+2 + Acetate- = Fe(Acetate)+ - log_k 1.4 - delta_h 0 kJ - -gamma 0 0 + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 # Id: 2809920 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.00 25.0 Fe+3 + Acetate- = Fe(Acetate)+2 - log_k 4.0234 - delta_h 0 kJ - -gamma 0 0 + log_k 4.0234 + delta_h 0 kJ + -gamma 0 0 # Id: 2819920 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 20.0 -Fe+3 + 2Acetate- = Fe(Acetate)2+ - log_k 7.5723 - delta_h 0 kJ - -gamma 0 0 +Fe+3 + 2 Acetate- = Fe(Acetate)2+ + log_k 7.5723 + delta_h 0 kJ + -gamma 0 0 # Id: 2819921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 20.0 -Fe+3 + 3Acetate- = Fe(Acetate)3 - log_k 9.5867 - delta_h 0 kJ - -gamma 0 0 +Fe+3 + 3 Acetate- = Fe(Acetate)3 + log_k 9.5867 + delta_h 0 kJ + -gamma 0 0 # Id: 2819922 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 20.0 Mn+2 + Acetate- = Mn(Acetate)+ - log_k 1.4 - delta_h 0 kJ - -gamma 0 0 + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 # Id: 4709920 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.00 25.0 Cr+2 + Acetate- = Cr(Acetate)+ - log_k 1.8 - delta_h 0 kJ - -gamma 0 0 + log_k 1.8 + delta_h 0 kJ + -gamma 0 0 # Id: 2109921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.00 25.0 -Cr+2 + 2Acetate- = Cr(Acetate)2 - log_k 2.92 - delta_h 0 kJ - -gamma 0 0 +Cr+2 + 2 Acetate- = Cr(Acetate)2 + log_k 2.92 + delta_h 0 kJ + -gamma 0 0 # Id: 2109922 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.00 25.0 -Cr(OH)2+ + 2H+ + Acetate- = Cr(Acetate)+2 + 2H2O - log_k 15.0073 - delta_h -125.62 kJ - -gamma 0 0 +Cr(OH)2+ + 2 H+ + Acetate- = Cr(Acetate)+2 + 2 H2O + log_k 15.0073 + delta_h -125.62 kJ + -gamma 0 0 # Id: 2119921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.50 25.0 -Cr(OH)2+ + 2H+ + 2Acetate- = Cr(Acetate)2+ + 2H2O - log_k 17.9963 - delta_h -117.62 kJ - -gamma 0 0 +Cr(OH)2+ + 2 H+ + 2 Acetate- = Cr(Acetate)2+ + 2 H2O + log_k 17.9963 + delta_h -117.62 kJ + -gamma 0 0 # Id: 2119922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.50 25.0 -Cr(OH)2+ + 2H+ + 3Acetate- = Cr(Acetate)3 + 2H2O - log_k 20.7858 - delta_h -96.62 kJ - -gamma 0 0 +Cr(OH)2+ + 2 H+ + 3 Acetate- = Cr(Acetate)3 + 2 H2O + log_k 20.7858 + delta_h -96.62 kJ + -gamma 0 0 # Id: 2119923 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.50 25.0 Be+2 + Acetate- = Be(Acetate)+ - log_k 2.0489 - delta_h 0 kJ - -gamma 0 0 + log_k 2.0489 + delta_h 0 kJ + -gamma 0 0 # Id: 1109921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 -Be+2 + 2Acetate- = Be(Acetate)2 - log_k 3.0034 - delta_h 0 kJ - -gamma 0 0 +Be+2 + 2 Acetate- = Be(Acetate)2 + log_k 3.0034 + delta_h 0 kJ + -gamma 0 0 # Id: 1109922 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 Mg+2 + Acetate- = Mg(Acetate)+ - log_k 1.27 - delta_h 0 kJ - -gamma 0 0 + log_k 1.27 + delta_h 0 kJ + -gamma 0 0 # Id: 4609920 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.00 25.0 Ca+2 + Acetate- = Ca(Acetate)+ - log_k 1.18 - delta_h 4 kJ - -gamma 0 0 + log_k 1.18 + delta_h 4 kJ + -gamma 0 0 # Id: 1509920 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Sr+2 + Acetate- = Sr(Acetate)+ - log_k 1.14 - delta_h 0 kJ - -gamma 0 0 + log_k 1.14 + delta_h 0 kJ + -gamma 0 0 # Id: 8009921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.00 25.0 Ba+2 + Acetate- = Ba(Acetate)+ - log_k 1.07 - delta_h 0 kJ - -gamma 0 0 + log_k 1.07 + delta_h 0 kJ + -gamma 0 0 # Id: 1009921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.00 25.0 Na+ + Acetate- = Na(Acetate) - log_k -0.18 - delta_h 12 kJ - -gamma 0 0 + log_k -0.18 + delta_h 12 kJ + -gamma 0 0 # Id: 5009920 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 K+ + Acetate- = K(Acetate) - log_k -0.1955 - delta_h 4.184 kJ - -gamma 0 0 + log_k -0.1955 + delta_h 4.184 kJ + -gamma 0 0 # Id: 4109921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 H+ + Tartarate-2 = H(Tartarate)- - log_k 4.366 - delta_h -0.7531 kJ - -gamma 0 0 + log_k 4.366 + delta_h -0.7531 kJ + -gamma 0 0 # Id: 3309931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2H+ + Tartarate-2 = H2(Tartarate) - log_k 7.402 - delta_h -3.6819 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2 H+ + Tartarate-2 = H2(Tartarate) + log_k 7.402 + delta_h -3.6819 kJ + -gamma 0 0 # Id: 3309932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Sn(OH)2 + 2H+ + Tartarate-2 = Sn(Tartarate) + 2H2O - log_k 13.1518 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Sn(OH)2 + 2 H+ + Tartarate-2 = Sn(Tartarate) + 2 H2O + log_k 13.1518 + delta_h 0 kJ + -gamma 0 0 # Id: 7909931 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 20.0 Pb+2 + Tartarate-2 = Pb(Tartarate) - log_k 3.98 - delta_h 0 kJ - -gamma 0 0 + log_k 3.98 + delta_h 0 kJ + -gamma 0 0 # Id: 6009931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Al+3 + 2Tartarate-2 = Al(Tartarate)2- - log_k 9.37 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + 2 Tartarate-2 = Al(Tartarate)2- + log_k 9.37 + delta_h 0 kJ + -gamma 0 0 # Id: 309931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Tl+ + Tartarate-2 = Tl(Tartarate)- - log_k 1.4 - delta_h 0 kJ - -gamma 0 0 + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 # Id: 8709931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Tl+ + Tartarate-2 + H+ = TlH(Tartarate) - log_k 4.8 - delta_h 0 kJ - -gamma 0 0 + log_k 4.8 + delta_h 0 kJ + -gamma 0 0 # Id: 8709932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Tartarate-2 = Zn(Tartarate) - log_k 3.43 - delta_h 0 kJ - -gamma 0 0 + log_k 3.43 + delta_h 0 kJ + -gamma 0 0 # Id: 9509931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 2Tartarate-2 = Zn(Tartarate)2-2 - log_k 5.5 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2 Tartarate-2 = Zn(Tartarate)2-2 + log_k 5.5 + delta_h 0 kJ + -gamma 0 0 # Id: 9509932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Tartarate-2 + H+ = ZnH(Tartarate)+ - log_k 5.9 - delta_h 0 kJ - -gamma 0 0 + log_k 5.9 + delta_h 0 kJ + -gamma 0 0 # Id: 9509933 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Tartarate-2 = Cd(Tartarate) - log_k 2.7 - delta_h 0 kJ - -gamma 0 0 + log_k 2.7 + delta_h 0 kJ + -gamma 0 0 # Id: 1609931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 2Tartarate-2 = Cd(Tartarate)2-2 - log_k 4.1 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2 Tartarate-2 = Cd(Tartarate)2-2 + log_k 4.1 + delta_h 0 kJ + -gamma 0 0 # Id: 1609932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Tartarate-2 + 2H+ = Hg(Tartarate) + 2H2O - log_k 14 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Tartarate-2 + 2 H+ = Hg(Tartarate) + 2 H2O + log_k 14 + delta_h 0 kJ + -gamma 0 0 # Id: 3619931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Tartarate-2 = Cu(Tartarate) - log_k 3.97 - delta_h 0 kJ - -gamma 0 0 + log_k 3.97 + delta_h 0 kJ + -gamma 0 0 # Id: 2319931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Tartarate-2 + H+ = CuH(Tartarate)+ - log_k 6.7 - delta_h 0 kJ - -gamma 0 0 + log_k 6.7 + delta_h 0 kJ + -gamma 0 0 # Id: 2319932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Tartarate-2 = Ni(Tartarate) - log_k 3.46 - delta_h 0 kJ - -gamma 0 0 + log_k 3.46 + delta_h 0 kJ + -gamma 0 0 # Id: 5409931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Tartarate-2 + H+ = NiH(Tartarate)+ - log_k 5.89 - delta_h 0 kJ - -gamma 0 0 + log_k 5.89 + delta_h 0 kJ + -gamma 0 0 # Id: 5409932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Tartarate-2 = Co(Tartarate) - log_k 3.05 - delta_h 0 kJ - -gamma 0 0 + log_k 3.05 + delta_h 0 kJ + -gamma 0 0 # Id: 2009931 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.00 25.0 -Co+2 + 2Tartarate-2 = Co(Tartarate)2-2 - log_k 4 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 2 Tartarate-2 = Co(Tartarate)2-2 + log_k 4 + delta_h 0 kJ + -gamma 0 0 # Id: 2009932 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.00 25.0 Co+2 + H+ + Tartarate-2 = CoH(Tartarate)+ - log_k 5.754 - delta_h 0 kJ - -gamma 0 0 + log_k 5.754 + delta_h 0 kJ + -gamma 0 0 # Id: 2009933 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 1.00 20.0 Fe+2 + Tartarate-2 = Fe(Tartarate) - log_k 3.1 - delta_h 0 kJ - -gamma 0 0 + log_k 3.1 + delta_h 0 kJ + -gamma 0 0 # Id: 2809931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Tartarate-2 = Fe(Tartarate)+ - log_k 7.78 - delta_h 0 kJ - -gamma 0 0 + log_k 7.78 + delta_h 0 kJ + -gamma 0 0 # Id: 2819931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + Tartarate-2 = Mn(Tartarate) - log_k 3.38 - delta_h 0 kJ - -gamma 0 0 + log_k 3.38 + delta_h 0 kJ + -gamma 0 0 # Id: 4709931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + Tartarate-2 + H+ = MnH(Tartarate)+ - log_k 6 - delta_h 0 kJ - -gamma 0 0 + log_k 6 + delta_h 0 kJ + -gamma 0 0 # Id: 4709932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mg+2 + Tartarate-2 = Mg(Tartarate) - log_k 2.3 - delta_h 0 kJ - -gamma 0 0 + log_k 2.3 + delta_h 0 kJ + -gamma 0 0 # Id: 4609931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mg+2 + Tartarate-2 + H+ = MgH(Tartarate)+ - log_k 5.75 - delta_h 0 kJ - -gamma 0 0 + log_k 5.75 + delta_h 0 kJ + -gamma 0 0 # Id: 4609932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Be+2 + Tartarate-2 = Be(Tartarate) - log_k 2.768 - delta_h 0 kJ - -gamma 0 0 + log_k 2.768 + delta_h 0 kJ + -gamma 0 0 # Id: 1109931 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.50 25.0 -Be+2 + 2Tartarate-2 = Be(Tartarate)2-2 - log_k 4.008 - delta_h 0 kJ - -gamma 0 0 +Be+2 + 2 Tartarate-2 = Be(Tartarate)2-2 + log_k 4.008 + delta_h 0 kJ + -gamma 0 0 # Id: 1109932 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.50 25.0 Ca+2 + Tartarate-2 = Ca(Tartarate) - log_k 2.8 - delta_h -8.368 kJ - -gamma 0 0 + log_k 2.8 + delta_h -8.368 kJ + -gamma 0 0 # Id: 1509931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Tartarate-2 + H+ = CaH(Tartarate)+ - log_k 5.86 - delta_h -9.1211 kJ - -gamma 0 0 + log_k 5.86 + delta_h -9.1211 kJ + -gamma 0 0 # Id: 1509932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Sr+2 + Tartarate-2 = Sr(Tartarate) - log_k 2.55 - delta_h 0 kJ - -gamma 0 0 + log_k 2.55 + delta_h 0 kJ + -gamma 0 0 # Id: 8009931 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.00 20.0 Sr+2 + H+ + Tartarate-2 = SrH(Tartarate)+ - log_k 5.8949 - delta_h 0 kJ - -gamma 0 0 + log_k 5.8949 + delta_h 0 kJ + -gamma 0 0 # Id: 8009932 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 Ba+2 + Tartarate-2 = Ba(Tartarate) - log_k 2.54 - delta_h 0 kJ - -gamma 0 0 + log_k 2.54 + delta_h 0 kJ + -gamma 0 0 # Id: 1009931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ba+2 + Tartarate-2 + H+ = BaH(Tartarate)+ - log_k 5.77 - delta_h 0 kJ - -gamma 0 0 + log_k 5.77 + delta_h 0 kJ + -gamma 0 0 # Id: 1009932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Na+ + Tartarate-2 = Na(Tartarate)- - log_k 0.9 - delta_h -0.8368 kJ - -gamma 0 0 + log_k 0.9 + delta_h -0.8368 kJ + -gamma 0 0 # Id: 5009931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Na+ + Tartarate-2 + H+ = NaH(Tartarate) - log_k 4.58 - delta_h -2.8451 kJ - -gamma 0 0 + log_k 4.58 + delta_h -2.8451 kJ + -gamma 0 0 # Id: 5009932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: K+ + Tartarate-2 = K(Tartarate)- - log_k 0.8 - delta_h 0 kJ - -gamma 0 0 + log_k 0.8 + delta_h 0 kJ + -gamma 0 0 # Id: 4109931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Glycine- = H(Glycine) - log_k 9.778 - delta_h -44.3504 kJ - -gamma 0 0 + log_k 9.778 + delta_h -44.3504 kJ + -gamma 0 0 # Id: 3309941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2H+ + Glycine- = H2(Glycine)+ - log_k 12.128 - delta_h -48.4507 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2 H+ + Glycine- = H2(Glycine)+ + log_k 12.128 + delta_h -48.4507 kJ + -gamma 0 0 # Id: 3309942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Glycine- = Pb(Glycine)+ - log_k 5.47 - delta_h 0 kJ - -gamma 0 0 + log_k 5.47 + delta_h 0 kJ + -gamma 0 0 # Id: 6009941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Pb+2 + 2Glycine- = Pb(Glycine)2 - log_k 8.86 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Pb+2 + 2 Glycine- = Pb(Glycine)2 + log_k 8.86 + delta_h 0 kJ + -gamma 0 0 # Id: 6009942 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Tl+ + Glycine- = Tl(Glycine) - log_k 1.72 - delta_h 0 kJ - -gamma 0 0 + log_k 1.72 + delta_h 0 kJ + -gamma 0 0 # Id: 8709941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Glycine- = Zn(Glycine)+ - log_k 5.38 - delta_h -11.7152 kJ - -gamma 0 0 + log_k 5.38 + delta_h -11.7152 kJ + -gamma 0 0 # Id: 9509941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 2Glycine- = Zn(Glycine)2 - log_k 9.81 - delta_h -24.2672 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2 Glycine- = Zn(Glycine)2 + log_k 9.81 + delta_h -24.2672 kJ + -gamma 0 0 # Id: 9509942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 3Glycine- = Zn(Glycine)3- - log_k 12.3 - delta_h -39.748 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 3 Glycine- = Zn(Glycine)3- + log_k 12.3 + delta_h -39.748 kJ + -gamma 0 0 # Id: 9509943 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Glycine- = Cd(Glycine)+ - log_k 4.69 - delta_h -8.7864 kJ - -gamma 0 0 + log_k 4.69 + delta_h -8.7864 kJ + -gamma 0 0 # Id: 1609941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 2Glycine- = Cd(Glycine)2 - log_k 8.4 - delta_h -22.5936 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2 Glycine- = Cd(Glycine)2 + log_k 8.4 + delta_h -22.5936 kJ + -gamma 0 0 # Id: 1609942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 3Glycine- = Cd(Glycine)3- - log_k 10.7 - delta_h -35.9824 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 3 Glycine- = Cd(Glycine)3- + log_k 10.7 + delta_h -35.9824 kJ + -gamma 0 0 # Id: 1609943 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Glycine- + 2H+ = Hg(Glycine)+ + 2H2O - log_k 17 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Glycine- + 2 H+ = Hg(Glycine)+ + 2 H2O + log_k 17 + delta_h 0 kJ + -gamma 0 0 # Id: 3619941 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Hg(OH)2 + 2Glycine- + 2H+ = Hg(Glycine)2 + 2H2O - log_k 25.8 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Hg(OH)2 + 2 Glycine- + 2 H+ = Hg(Glycine)2 + 2 H2O + log_k 25.8 + delta_h 0 kJ + -gamma 0 0 # Id: 3619942 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cu+ + 2Glycine- = Cu(Glycine)2- - log_k 10.3 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cu+ + 2 Glycine- = Cu(Glycine)2- + log_k 10.3 + delta_h 0 kJ + -gamma 0 0 # Id: 2309941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Glycine- = Cu(Glycine)+ - log_k 8.57 - delta_h -25.104 kJ - -gamma 0 0 + log_k 8.57 + delta_h -25.104 kJ + -gamma 0 0 # Id: 2319941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Glycine- = Cu(Glycine)2 - log_k 15.7 - delta_h -54.8104 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2 Glycine- = Cu(Glycine)2 + log_k 15.7 + delta_h -54.8104 kJ + -gamma 0 0 # Id: 2319942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Glycine- = Ag(Glycine) - log_k 3.51 - delta_h -19.2464 kJ - -gamma 0 0 + log_k 3.51 + delta_h -19.2464 kJ + -gamma 0 0 # Id: 209941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Glycine- = Ag(Glycine)2- - log_k 6.89 - delta_h -48.116 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2 Glycine- = Ag(Glycine)2- + log_k 6.89 + delta_h -48.116 kJ + -gamma 0 0 # Id: 209942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Glycine- = Ni(Glycine)+ - log_k 6.15 - delta_h -18.828 kJ - -gamma 0 0 + log_k 6.15 + delta_h -18.828 kJ + -gamma 0 0 # Id: 5409941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 2Glycine- = Ni(Glycine)2 - log_k 11.12 - delta_h -38.0744 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2 Glycine- = Ni(Glycine)2 + log_k 11.12 + delta_h -38.0744 kJ + -gamma 0 0 # Id: 5409942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 3Glycine- = Ni(Glycine)3- - log_k 14.63 - delta_h -62.3416 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 3 Glycine- = Ni(Glycine)3- + log_k 14.63 + delta_h -62.3416 kJ + -gamma 0 0 # Id: 5409943 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Co+2 + Glycine- = Co(Glycine)+ - log_k 5.07 - delta_h -12 kJ - -gamma 0 0 + log_k 5.07 + delta_h -12 kJ + -gamma 0 0 # Id: 2009941 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Co+2 + 2Glycine- = Co(Glycine)2 - log_k 9.07 - delta_h -26 kJ - -gamma 0 0 +Co+2 + 2 Glycine- = Co(Glycine)2 + log_k 9.07 + delta_h -26 kJ + -gamma 0 0 # Id: 2009942 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 -Co+2 + 3Glycine- = Co(Glycine)3- - log_k 11.6 - delta_h -41 kJ - -gamma 0 0 +Co+2 + 3 Glycine- = Co(Glycine)3- + log_k 11.6 + delta_h -41 kJ + -gamma 0 0 # Id: 2009943 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Co+2 + Glycine- + H2O = CoOH(Glycine) + H+ - log_k -5.02 - delta_h 0 kJ - -gamma 0 0 + log_k -5.02 + delta_h 0 kJ + -gamma 0 0 # Id: 2009944 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 Fe+2 + Glycine- = Fe(Glycine)+ - log_k 4.31 - delta_h -15.0624 kJ - -gamma 0 0 + log_k 4.31 + delta_h -15.0624 kJ + -gamma 0 0 # Id: 2809941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+2 + 2Glycine- = Fe(Glycine)2 - log_k 8.29 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + 2 Glycine- = Fe(Glycine)2 + log_k 8.29 + delta_h 0 kJ + -gamma 0 0 # Id: 2809942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Glycine- = Fe(Glycine)+2 - log_k 9.38 - delta_h 0 kJ - -gamma 0 0 + log_k 9.38 + delta_h 0 kJ + -gamma 0 0 # Id: 2819941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Glycine- + H+ = FeH(Glycine)+3 - log_k 11.55 - delta_h 0 kJ - -gamma 0 0 + log_k 11.55 + delta_h 0 kJ + -gamma 0 0 # Id: 2819942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + Glycine- = Mn(Glycine)+ - log_k 3.19 - delta_h -1.2552 kJ - -gamma 0 0 + log_k 3.19 + delta_h -1.2552 kJ + -gamma 0 0 # Id: 4709941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mn+2 + 2Glycine- = Mn(Glycine)2 - log_k 5.4 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + 2 Glycine- = Mn(Glycine)2 + log_k 5.4 + delta_h 0 kJ + -gamma 0 0 # Id: 4709942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cr(OH)2+ + Glycine- + 2H+ = Cr(Glycine)+2 + 2H2O - log_k 18.7 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + Glycine- + 2 H+ = Cr(Glycine)+2 + 2 H2O + log_k 18.7 + delta_h 0 kJ + -gamma 0 0 # Id: 2119941 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cr(OH)2+ + 2Glycine- + 2H+ = Cr(Glycine)2+ + 2H2O - log_k 25.6 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + 2 Glycine- + 2 H+ = Cr(Glycine)2+ + 2 H2O + log_k 25.6 + delta_h 0 kJ + -gamma 0 0 # Id: 2119942 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cr(OH)2+ + 3Glycine- + 2H+ = Cr(Glycine)3 + 2H2O - log_k 31.6 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + 3 Glycine- + 2 H+ = Cr(Glycine)3 + 2 H2O + log_k 31.6 + delta_h 0 kJ + -gamma 0 0 # Id: 2119943 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Mg+2 + Glycine- = Mg(Glycine)+ - log_k 2.08 - delta_h 4.184 kJ - -gamma 0 0 + log_k 2.08 + delta_h 4.184 kJ + -gamma 0 0 # Id: 4609941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Glycine- = Ca(Glycine)+ - log_k 1.39 - delta_h -4.184 kJ - -gamma 0 0 + log_k 1.39 + delta_h -4.184 kJ + -gamma 0 0 # Id: 1509941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Glycine- + H+ = CaH(Glycine)+2 - log_k 10.1 - delta_h -35.9824 kJ - -gamma 0 0 + log_k 10.1 + delta_h -35.9824 kJ + -gamma 0 0 # Id: 1509942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Sr+2 + Glycine- = Sr(Glycine)+ - log_k 0.91 - delta_h 0 kJ - -gamma 0 0 + log_k 0.91 + delta_h 0 kJ + -gamma 0 0 # Id: 8009941 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.00 25.0 Ba+2 + Glycine- = Ba(Glycine)+ - log_k 0.77 - delta_h 0 kJ - -gamma 0 0 + log_k 0.77 + delta_h 0 kJ + -gamma 0 0 # Id: 1009941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Salicylate-2 = H(Salicylate)- - log_k 13.7 - delta_h -35.7732 kJ - -gamma 0 0 + log_k 13.7 + delta_h -35.7732 kJ + -gamma 0 0 # Id: 3309951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2H+ + Salicylate-2 = H2(Salicylate) - log_k 16.8 - delta_h -38.7857 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2 H+ + Salicylate-2 = H2(Salicylate) + log_k 16.8 + delta_h -38.7857 kJ + -gamma 0 0 # Id: 3309952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Salicylate-2 = Zn(Salicylate) - log_k 7.71 - delta_h 0 kJ - -gamma 0 0 + log_k 7.71 + delta_h 0 kJ + -gamma 0 0 # Id: 9509951 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Zn+2 + Salicylate-2 + H+ = ZnH(Salicylate)+ - log_k 15.5 - delta_h 0 kJ - -gamma 0 0 + log_k 15.5 + delta_h 0 kJ + -gamma 0 0 # Id: 9509952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Salicylate-2 = Cd(Salicylate) - log_k 6.2 - delta_h 0 kJ - -gamma 0 0 + log_k 6.2 + delta_h 0 kJ + -gamma 0 0 # Id: 1609951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Salicylate-2 + H+ = CdH(Salicylate)+ - log_k 16 - delta_h 0 kJ - -gamma 0 0 + log_k 16 + delta_h 0 kJ + -gamma 0 0 # Id: 1609952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Salicylate-2 = Cu(Salicylate) - log_k 11.3 - delta_h -17.9912 kJ - -gamma 0 0 + log_k 11.3 + delta_h -17.9912 kJ + -gamma 0 0 # Id: 2319951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Salicylate-2 = Cu(Salicylate)2-2 - log_k 19.3 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2 Salicylate-2 = Cu(Salicylate)2-2 + log_k 19.3 + delta_h 0 kJ + -gamma 0 0 # Id: 2319952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Salicylate-2 + H+ = CuH(Salicylate)+ - log_k 14.8 - delta_h 0 kJ - -gamma 0 0 + log_k 14.8 + delta_h 0 kJ + -gamma 0 0 # Id: 2319953 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Salicylate-2 = Ni(Salicylate) - log_k 8.2 - delta_h 0 kJ - -gamma 0 0 + log_k 8.2 + delta_h 0 kJ + -gamma 0 0 # Id: 5409951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 2Salicylate-2 = Ni(Salicylate)2-2 - log_k 12.64 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2 Salicylate-2 = Ni(Salicylate)2-2 + log_k 12.64 + delta_h 0 kJ + -gamma 0 0 # Id: 5409952 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Co+2 + Salicylate-2 = Co(Salicylate) - log_k 7.4289 - delta_h 0 kJ - -gamma 0 0 + log_k 7.4289 + delta_h 0 kJ + -gamma 0 0 # Id: 2009951 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 20.0 -Co+2 + 2Salicylate-2 = Co(Salicylate)2-2 - log_k 11.8 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 2 Salicylate-2 = Co(Salicylate)2-2 + log_k 11.8 + delta_h 0 kJ + -gamma 0 0 # Id: 2009952 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 20.0 Fe+2 + Salicylate-2 = Fe(Salicylate) - log_k 7.2 - delta_h 0 kJ - -gamma 0 0 + log_k 7.2 + delta_h 0 kJ + -gamma 0 0 # Id: 2809951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+2 + 2Salicylate-2 = Fe(Salicylate)2-2 - log_k 11.6 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+2 + 2 Salicylate-2 = Fe(Salicylate)2-2 + log_k 11.6 + delta_h 0 kJ + -gamma 0 0 # Id: 2809952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Salicylate-2 = Fe(Salicylate)+ - log_k 17.6 - delta_h 0 kJ - -gamma 0 0 + log_k 17.6 + delta_h 0 kJ + -gamma 0 0 # Id: 2819951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Fe+3 + 2Salicylate-2 = Fe(Salicylate)2- - log_k 29.3 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Fe+3 + 2 Salicylate-2 = Fe(Salicylate)2- + log_k 29.3 + delta_h 0 kJ + -gamma 0 0 # Id: 2819952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + Salicylate-2 = Mn(Salicylate) - log_k 6.5 - delta_h 0 kJ - -gamma 0 0 + log_k 6.5 + delta_h 0 kJ + -gamma 0 0 # Id: 4709951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Mn+2 + 2Salicylate-2 = Mn(Salicylate)2-2 - log_k 10.1 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Mn+2 + 2 Salicylate-2 = Mn(Salicylate)2-2 + log_k 10.1 + delta_h 0 kJ + -gamma 0 0 # Id: 4709952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Be+2 + Salicylate-2 = Be(Salicylate) - log_k 13.3889 - delta_h -31.7732 kJ - -gamma 0 0 + log_k 13.3889 + delta_h -31.7732 kJ + -gamma 0 0 # Id: 1109951 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.10 25.0 -Be+2 + 2Salicylate-2 = Be(Salicylate)2-2 - log_k 23.25 - delta_h 0 kJ - -gamma 0 0 +Be+2 + 2 Salicylate-2 = Be(Salicylate)2-2 + log_k 23.25 + delta_h 0 kJ + -gamma 0 0 # Id: 1109952 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 Mg+2 + Salicylate-2 = Mg(Salicylate) - log_k 5.76 - delta_h 0 kJ - -gamma 0 0 + log_k 5.76 + delta_h 0 kJ + -gamma 0 0 # Id: 4609951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mg+2 + Salicylate-2 + H+ = MgH(Salicylate)+ - log_k 15.3 - delta_h 0 kJ - -gamma 0 0 + log_k 15.3 + delta_h 0 kJ + -gamma 0 0 # Id: 4609952 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ca+2 + Salicylate-2 = Ca(Salicylate) - log_k 4.05 - delta_h 0 kJ - -gamma 0 0 + log_k 4.05 + delta_h 0 kJ + -gamma 0 0 # Id: 1509951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Salicylate-2 + H+ = CaH(Salicylate)+ - log_k 14.3 - delta_h 0 kJ - -gamma 0 0 + log_k 14.3 + delta_h 0 kJ + -gamma 0 0 # Id: 1509952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ba+2 + Salicylate-2 + H+ = BaH(Salicylate)+ - log_k 13.9 - delta_h 0 kJ - -gamma 0 0 + log_k 13.9 + delta_h 0 kJ + -gamma 0 0 # Id: 1009951 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: H+ + Glutamate-2 = H(Glutamate)- - log_k 9.96 - delta_h -41.0032 kJ - -gamma 0 0 + log_k 9.96 + delta_h -41.0032 kJ + -gamma 0 0 # Id: 3309961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2H+ + Glutamate-2 = H2(Glutamate) - log_k 14.26 - delta_h -43.5136 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2 H+ + Glutamate-2 = H2(Glutamate) + log_k 14.26 + delta_h -43.5136 kJ + -gamma 0 0 # Id: 3309962 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -3H+ + Glutamate-2 = H3(Glutamate)+ - log_k 16.42 - delta_h -46.8608 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +3 H+ + Glutamate-2 = H3(Glutamate)+ + log_k 16.42 + delta_h -46.8608 kJ + -gamma 0 0 # Id: 3309963 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Glutamate-2 = Pb(Glutamate) - log_k 6.43 - delta_h 0 kJ - -gamma 0 0 + log_k 6.43 + delta_h 0 kJ + -gamma 0 0 # Id: 6009961 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Pb+2 + 2Glutamate-2 = Pb(Glutamate)2-2 - log_k 8.61 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Pb+2 + 2 Glutamate-2 = Pb(Glutamate)2-2 + log_k 8.61 + delta_h 0 kJ + -gamma 0 0 # Id: 6009962 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Pb+2 + Glutamate-2 + H+ = PbH(Glutamate)+ - log_k 14.08 - delta_h 0 kJ - -gamma 0 0 + log_k 14.08 + delta_h 0 kJ + -gamma 0 0 # Id: 6009963 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Al+3 + Glutamate-2 + H+ = AlH(Glutamate)+2 - log_k 13.07 - delta_h 0 kJ - -gamma 0 0 + log_k 13.07 + delta_h 0 kJ + -gamma 0 0 # Id: 309961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Glutamate-2 = Zn(Glutamate) - log_k 6.2 - delta_h 0 kJ - -gamma 0 0 + log_k 6.2 + delta_h 0 kJ + -gamma 0 0 # Id: 9509961 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 2Glutamate-2 = Zn(Glutamate)2-2 - log_k 9.13 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 2 Glutamate-2 = Zn(Glutamate)2-2 + log_k 9.13 + delta_h 0 kJ + -gamma 0 0 # Id: 9509962 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Zn+2 + 3Glutamate-2 = Zn(Glutamate)3-4 - log_k 9.8 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Zn+2 + 3 Glutamate-2 = Zn(Glutamate)3-4 + log_k 9.8 + delta_h 0 kJ + -gamma 0 0 # Id: 9509963 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + Glutamate-2 = Cd(Glutamate) - log_k 4.7 - delta_h 0 kJ - -gamma 0 0 + log_k 4.7 + delta_h 0 kJ + -gamma 0 0 # Id: 1609961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 2Glutamate-2 = Cd(Glutamate)2-2 - log_k 7.59 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2 Glutamate-2 = Cd(Glutamate)2-2 + log_k 7.59 + delta_h 0 kJ + -gamma 0 0 # Id: 1609962 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Hg(OH)2 + Glutamate-2 + 2H+ = Hg(Glutamate) + 2H2O - log_k 19.8 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Hg(OH)2 + Glutamate-2 + 2 H+ = Hg(Glutamate) + 2 H2O + log_k 19.8 + delta_h 0 kJ + -gamma 0 0 # Id: 3619961 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Hg(OH)2 + 2Glutamate-2 + 2H+ = Hg(Glutamate)2-2 + 2H2O - log_k 26.2 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Hg(OH)2 + 2 Glutamate-2 + 2 H+ = Hg(Glutamate)2-2 + 2 H2O + log_k 26.2 + delta_h 0 kJ + -gamma 0 0 # Id: 3619962 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cu+2 + Glutamate-2 = Cu(Glutamate) - log_k 9.17 - delta_h -20.92 kJ - -gamma 0 0 + log_k 9.17 + delta_h -20.92 kJ + -gamma 0 0 # Id: 2319961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Glutamate-2 = Cu(Glutamate)2-2 - log_k 15.78 - delta_h -48.116 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2 Glutamate-2 = Cu(Glutamate)2-2 + log_k 15.78 + delta_h -48.116 kJ + -gamma 0 0 # Id: 2319962 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Glutamate-2 + H+ = CuH(Glutamate)+ - log_k 13.3 - delta_h -28.0328 kJ - -gamma 0 0 + log_k 13.3 + delta_h -28.0328 kJ + -gamma 0 0 # Id: 2319963 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Glutamate-2 = Ag(Glutamate)- - log_k 4.22 - delta_h 0 kJ - -gamma 0 0 + log_k 4.22 + delta_h 0 kJ + -gamma 0 0 # Id: 209961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ag+ + 2Glutamate-2 = Ag(Glutamate)2-3 - log_k 7.36 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ag+ + 2 Glutamate-2 = Ag(Glutamate)2-3 + log_k 7.36 + delta_h 0 kJ + -gamma 0 0 # Id: 209962 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -2Ag+ + Glutamate-2 = Ag2(Glutamate) - log_k 3.4 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +2 Ag+ + Glutamate-2 = Ag2(Glutamate) + log_k 3.4 + delta_h 0 kJ + -gamma 0 0 # Id: 209963 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Glutamate-2 = Ni(Glutamate) - log_k 6.47 - delta_h 0 kJ - -gamma 0 0 + log_k 6.47 + delta_h 0 kJ + -gamma 0 0 # Id: 5409961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Ni+2 + 2Glutamate-2 = Ni(Glutamate)2-2 - log_k 10.7 - delta_h -30.9616 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Ni+2 + 2 Glutamate-2 = Ni(Glutamate)2-2 + log_k 10.7 + delta_h -30.9616 kJ + -gamma 0 0 # Id: 5409962 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Glutamate-2 = Co(Glutamate) - log_k 5.4178 - delta_h 0 kJ - -gamma 0 0 + log_k 5.4178 + delta_h 0 kJ + -gamma 0 0 # Id: 2009961 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 -Co+2 + 2Glutamate-2 = Co(Glutamate)2-2 - log_k 8.7178 - delta_h 0 kJ - -gamma 0 0 +Co+2 + 2 Glutamate-2 = Co(Glutamate)2-2 + log_k 8.7178 + delta_h 0 kJ + -gamma 0 0 # Id: 2009962 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 Mn+2 + Glutamate-2 = Mn(Glutamate) - log_k 4.95 - delta_h 0 kJ - -gamma 0 0 + log_k 4.95 + delta_h 0 kJ + -gamma 0 0 # Id: 4709961 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Mn+2 + 2Glutamate-2 = Mn(Glutamate)2-2 - log_k 8.48 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Mn+2 + 2 Glutamate-2 = Mn(Glutamate)2-2 + log_k 8.48 + delta_h 0 kJ + -gamma 0 0 # Id: 4709962 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cr(OH)2+ + Glutamate-2 + 2H+ = Cr(Glutamate)+ + 2H2O - log_k 22.6 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + Glutamate-2 + 2 H+ = Cr(Glutamate)+ + 2 H2O + log_k 22.6 + delta_h 0 kJ + -gamma 0 0 # Id: 2119961 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cr(OH)2+ + 2Glutamate-2 + 2H+ = Cr(Glutamate)2- + 2H2O - log_k 30.7 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + 2 Glutamate-2 + 2 H+ = Cr(Glutamate)2- + 2 H2O + log_k 30.7 + delta_h 0 kJ + -gamma 0 0 # Id: 2119962 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cr(OH)2+ + Glutamate-2 + 3H+ = CrH(Glutamate)+2 + 2H2O - log_k 25.2 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + Glutamate-2 + 3 H+ = CrH(Glutamate)+2 + 2 H2O + log_k 25.2 + delta_h 0 kJ + -gamma 0 0 # Id: 2119963 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Mg+2 + Glutamate-2 = Mg(Glutamate) - log_k 2.8 - delta_h 0 kJ - -gamma 0 0 + log_k 2.8 + delta_h 0 kJ + -gamma 0 0 # Id: 4609961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Glutamate-2 = Ca(Glutamate) - log_k 2.06 - delta_h 0 kJ - -gamma 0 0 + log_k 2.06 + delta_h 0 kJ + -gamma 0 0 # Id: 1509961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Glutamate-2 + H+ = CaH(Glutamate)+ - log_k 11.13 - delta_h 0 kJ - -gamma 0 0 + log_k 11.13 + delta_h 0 kJ + -gamma 0 0 # Id: 1509962 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Sr+2 + Glutamate-2 = Sr(Glutamate) - log_k 2.2278 - delta_h 0 kJ - -gamma 0 0 + log_k 2.2278 + delta_h 0 kJ + -gamma 0 0 # Id: 8009961 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 Ba+2 + Glutamate-2 = Ba(Glutamate) - log_k 2.14 - delta_h 0 kJ - -gamma 0 0 + log_k 2.14 + delta_h 0 kJ + -gamma 0 0 # Id: 1009961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Phthalate-2 = H(Phthalate)- - log_k 5.408 - delta_h 2.1757 kJ - -gamma 0 0 + log_k 5.408 + delta_h 2.1757 kJ + -gamma 0 0 # Id: 3309971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -2H+ + Phthalate-2 = H2(Phthalate) - log_k 8.358 - delta_h 4.8534 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +2 H+ + Phthalate-2 = H2(Phthalate) + log_k 8.358 + delta_h 4.8534 kJ + -gamma 0 0 # Id: 3309972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Phthalate-2 = Pb(Phthalate) - log_k 4.26 - delta_h 0 kJ - -gamma 0 0 + log_k 4.26 + delta_h 0 kJ + -gamma 0 0 # Id: 6009971 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Pb+2 + 2Phthalate-2 = Pb(Phthalate)2-2 - log_k 4.83 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Pb+2 + 2 Phthalate-2 = Pb(Phthalate)2-2 + log_k 4.83 + delta_h 0 kJ + -gamma 0 0 # Id: 6009972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Phthalate-2 + H+ = PbH(Phthalate)+ - log_k 6.98 - delta_h 0 kJ - -gamma 0 0 + log_k 6.98 + delta_h 0 kJ + -gamma 0 0 # Id: 6009973 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + Phthalate-2 = Al(Phthalate)+ - log_k 4.56 - delta_h 0 kJ - -gamma 0 0 + log_k 4.56 + delta_h 0 kJ + -gamma 0 0 # Id: 309971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Al+3 + 2Phthalate-2 = Al(Phthalate)2- - log_k 7.2 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Al+3 + 2 Phthalate-2 = Al(Phthalate)2- + log_k 7.2 + delta_h 0 kJ + -gamma 0 0 # Id: 309972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Phthalate-2 = Zn(Phthalate) - log_k 2.91 - delta_h 13.3888 kJ - -gamma 0 0 + log_k 2.91 + delta_h 13.3888 kJ + -gamma 0 0 # Id: 9509971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Zn+2 + 2Phthalate-2 = Zn(Phthalate)2-2 - log_k 4.2 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Zn+2 + 2 Phthalate-2 = Zn(Phthalate)2-2 + log_k 4.2 + delta_h 0 kJ + -gamma 0 0 # Id: 9509972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Phthalate-2 = Cd(Phthalate) - log_k 3.43 - delta_h 0 kJ - -gamma 0 0 + log_k 3.43 + delta_h 0 kJ + -gamma 0 0 # Id: 1609971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Phthalate-2 + H+ = CdH(Phthalate)+ - log_k 6.3 - delta_h 0 kJ - -gamma 0 0 + log_k 6.3 + delta_h 0 kJ + -gamma 0 0 # Id: 1609973 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cd+2 + 2Phthalate-2 = Cd(Phthalate)2-2 - log_k 3.7 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cd+2 + 2 Phthalate-2 = Cd(Phthalate)2-2 + log_k 3.7 + delta_h 0 kJ + -gamma 0 0 # Id: 1609972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Phthalate-2 = Cu(Phthalate) - log_k 4.02 - delta_h 8.368 kJ - -gamma 0 0 + log_k 4.02 + delta_h 8.368 kJ + -gamma 0 0 # Id: 2319971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Phthalate-2 + H+ = CuH(Phthalate)+ - log_k 7.1 - delta_h 3.8493 kJ - -gamma 0 0 + log_k 7.1 + delta_h 3.8493 kJ + -gamma 0 0 # Id: 2319970 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cu+2 + 2Phthalate-2 = Cu(Phthalate)2-2 - log_k 5.3 - delta_h 15.8992 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cu+2 + 2 Phthalate-2 = Cu(Phthalate)2-2 + log_k 5.3 + delta_h 15.8992 kJ + -gamma 0 0 # Id: 2319972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Phthalate-2 = Ni(Phthalate) - log_k 2.95 - delta_h 7.5312 kJ - -gamma 0 0 + log_k 2.95 + delta_h 7.5312 kJ + -gamma 0 0 # Id: 5409971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Phthalate-2 + H+ = NiH(Phthalate)+ - log_k 6.6 - delta_h 0 kJ - -gamma 0 0 + log_k 6.6 + delta_h 0 kJ + -gamma 0 0 # Id: 5409972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Phthalate-2 = Co(Phthalate) - log_k 2.83 - delta_h 7.9 kJ - -gamma 0 0 + log_k 2.83 + delta_h 7.9 kJ + -gamma 0 0 # Id: 2009971 - # log K source: NIST46.4 - # Delta H source: NIST46.4 + # log K source: NIST46.4 + # Delta H source: NIST46.4 #T and ionic strength: 0.00 25.0 Co+2 + H+ + Phthalate-2 = CoH(Phthalate)+ - log_k 7.227 - delta_h 0 kJ - -gamma 0 0 + log_k 7.227 + delta_h 0 kJ + -gamma 0 0 # Id: 2009972 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.50 25.0 Mn+2 + Phthalate-2 = Mn(Phthalate) - log_k 2.74 - delta_h 10.0416 kJ - -gamma 0 0 + log_k 2.74 + delta_h 10.0416 kJ + -gamma 0 0 # Id: 4709971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: -Cr(OH)2+ + Phthalate-2 + 2H+ = Cr(Phthalate)+ + 2H2O - log_k 16.3 - delta_h 0 kJ - -gamma 0 0 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: +Cr(OH)2+ + Phthalate-2 + 2 H+ = Cr(Phthalate)+ + 2 H2O + log_k 16.3 + delta_h 0 kJ + -gamma 0 0 # Id: 2119971 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cr(OH)2+ + 2Phthalate-2 + 2H+ = Cr(Phthalate)2- + 2H2O - log_k 21.2 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + 2 Phthalate-2 + 2 H+ = Cr(Phthalate)2- + 2 H2O + log_k 21.2 + delta_h 0 kJ + -gamma 0 0 # Id: 2119972 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: -Cr(OH)2+ + 3Phthalate-2 + 2H+ = Cr(Phthalate)3-3 + 2H2O - log_k 23.3 - delta_h 0 kJ - -gamma 0 0 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: +Cr(OH)2+ + 3 Phthalate-2 + 2 H+ = Cr(Phthalate)3-3 + 2 H2O + log_k 23.3 + delta_h 0 kJ + -gamma 0 0 # Id: 2119973 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Be+2 + Phthalate-2 = Be(Phthalate) - log_k 4.8278 - delta_h 0 kJ - -gamma 0 0 + log_k 4.8278 + delta_h 0 kJ + -gamma 0 0 # Id: 1109971 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 -Be+2 + 2Phthalate-2 = Be(Phthalate)2-2 - log_k 6.5478 - delta_h 0 kJ - -gamma 0 0 +Be+2 + 2 Phthalate-2 = Be(Phthalate)2-2 + log_k 6.5478 + delta_h 0 kJ + -gamma 0 0 # Id: 1109972 - # log K source: NIST46.4 - # Delta H source: NIST46.2 + # log K source: NIST46.4 + # Delta H source: NIST46.2 #T and ionic strength: 0.10 25.0 Mg+2 + Phthalate-2 = Mg(Phthalate) - log_k 2.49 - delta_h 0 kJ - -gamma 0 0 + log_k 2.49 + delta_h 0 kJ + -gamma 0 0 # Id: 4609971 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ca+2 + Phthalate-2 = Ca(Phthalate) - log_k 2.45 - delta_h 0 kJ - -gamma 0 0 + log_k 2.45 + delta_h 0 kJ + -gamma 0 0 # Id: 1509970 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Phthalate-2 + H+ = CaH(Phthalate)+ - log_k 6.43 - delta_h 0 kJ - -gamma 0 0 + log_k 6.43 + delta_h 0 kJ + -gamma 0 0 # Id: 1509971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ba+2 + Phthalate-2 = Ba(Phthalate) - log_k 2.33 - delta_h 0 kJ - -gamma 0 0 + log_k 2.33 + delta_h 0 kJ + -gamma 0 0 # Id: 1009971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Na+ + Phthalate-2 = Na(Phthalate)- - log_k 0.8 - delta_h 4.184 kJ - -gamma 0 0 + log_k 0.8 + delta_h 4.184 kJ + -gamma 0 0 # Id: 5009970 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: K+ + Phthalate-2 = K(Phthalate)- - log_k 0.7 - delta_h 3.7656 kJ - -gamma 0 0 + log_k 0.7 + delta_h 3.7656 kJ + -gamma 0 0 # Id: 4109971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: PHASES Sulfur - S + H+ + 2e- = HS- - log_k -2.1449 - delta_h -16.3 kJ + S + H+ + 2 e- = HS- + log_k -2.1449 + delta_h -16.3 kJ Semetal(hex - Se + H+ + 2e- = HSe- - log_k -7.7084 - delta_h 15.9 kJ + Se + H+ + 2 e- = HSe- + log_k -7.7084 + delta_h 15.9 kJ Semetal(am) - Se + H+ + 2e- = HSe- - log_k -7.1099 - delta_h 10.8784 kJ + Se + H+ + 2 e- = HSe- + log_k -7.1099 + delta_h 10.8784 kJ Sbmetal - Sb + 3H2O = Sb(OH)3 + 3H+ + 3e- - log_k -11.6889 - delta_h 83.89 kJ + Sb + 3 H2O = Sb(OH)3 + 3 H+ + 3 e- + log_k -11.6889 + delta_h 83.89 kJ Snmetal(wht) - Sn + 2H2O = Sn(OH)2 + 2H+ + 2e- - log_k -2.3266 - delta_h -0 kJ + Sn + 2 H2O = Sn(OH)2 + 2 H+ + 2 e- + log_k -2.3266 + delta_h -0 kJ Pbmetal - Pb = Pb+2 + 2e- - log_k 4.2462 - delta_h 0.92 kJ + Pb = Pb+2 + 2 e- + log_k 4.2462 + delta_h 0.92 kJ Tlmetal Tl = Tl+ + e- - log_k 5.6762 - delta_h 5.36 kJ + log_k 5.6762 + delta_h 5.36 kJ Znmetal - Zn = Zn+2 + 2e- - log_k 25.7886 - delta_h -153.39 kJ + Zn = Zn+2 + 2 e- + log_k 25.7886 + delta_h -153.39 kJ Cdmetal(alpha) - Cd = Cd+2 + 2e- - log_k 13.5147 - delta_h -75.33 kJ + Cd = Cd+2 + 2 e- + log_k 13.5147 + delta_h -75.33 kJ Cdmetal(gamma) - Cd = Cd+2 + 2e- - log_k 13.618 - delta_h -75.92 kJ + Cd = Cd+2 + 2 e- + log_k 13.618 + delta_h -75.92 kJ Hgmetal(l) - Hg = 0.5Hg2+2 + e- - log_k -13.4517 - delta_h 83.435 kJ + Hg = 0.5 Hg2+2 + e- + log_k -13.4517 + delta_h 83.435 kJ Cumetal Cu = Cu+ + e- - log_k -8.756 - delta_h 71.67 kJ + log_k -8.756 + delta_h 71.67 kJ Agmetal Ag = Ag+ + e- - log_k -13.5065 - delta_h 105.79 kJ + log_k -13.5065 + delta_h 105.79 kJ Crmetal - Cr = Cr+2 + 2e- - log_k 30.4831 - delta_h -172 kJ + Cr = Cr+2 + 2 e- + log_k 30.4831 + delta_h -172 kJ Vmetal - V = V+3 + 3e- - log_k 44.0253 - delta_h -259 kJ + V = V+3 + 3 e- + log_k 44.0253 + delta_h -259 kJ Stibnite - Sb2S3 + 6H2O = 2Sb(OH)3 + 3H+ + 3HS- - log_k -50.46 - delta_h 293.78 kJ + Sb2S3 + 6 H2O = 2 Sb(OH)3 + 3 H+ + 3 HS- + log_k -50.46 + delta_h 293.78 kJ Orpiment - As2S3 + 6H2O = 2H3AsO3 + 3HS- + 3H+ - log_k -61.0663 - delta_h 350.68 kJ + As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+ + log_k -61.0663 + delta_h 350.68 kJ Realgar - AsS + 3H2O = H3AsO3 + HS- + 2H+ + e- - log_k -19.747 - delta_h 127.8 kJ + AsS + 3 H2O = H3AsO3 + HS- + 2 H+ + e- + log_k -19.747 + delta_h 127.8 kJ SnS - SnS + 2H2O = Sn(OH)2 + H+ + HS- - log_k -19.114 - delta_h -0 kJ + SnS + 2 H2O = Sn(OH)2 + H+ + HS- + log_k -19.114 + delta_h -0 kJ SnS2 - SnS2 + 6H2O = Sn(OH)6-2 + 4H+ + 2HS- - log_k -57.4538 - delta_h -0 kJ + SnS2 + 6 H2O = Sn(OH)6-2 + 4 H+ + 2 HS- + log_k -57.4538 + delta_h -0 kJ Galena PbS + H+ = Pb+2 + HS- - log_k -13.97 - delta_h 80 kJ + log_k -13.97 + delta_h 80 kJ Tl2S - Tl2S + H+ = 2Tl+ + HS- - log_k -7.19 - delta_h 91.52 kJ + Tl2S + H+ = 2 Tl+ + HS- + log_k -7.19 + delta_h 91.52 kJ ZnS(am) ZnS + H+ = Zn+2 + HS- - log_k -9.052 - delta_h 15.3553 kJ + log_k -9.052 + delta_h 15.3553 kJ Sphalerite ZnS + H+ = Zn+2 + HS- - log_k -11.45 - delta_h 30 kJ + log_k -11.45 + delta_h 30 kJ Wurtzite ZnS + H+ = Zn+2 + HS- - log_k -8.95 - delta_h 21.171 kJ + log_k -8.95 + delta_h 21.171 kJ Greenockite CdS + H+ = Cd+2 + HS- - log_k -14.36 - delta_h 55 kJ + log_k -14.36 + delta_h 55 kJ Hg2S Hg2S + H+ = Hg2+2 + HS- - log_k -11.6765 - delta_h 69.7473 kJ + log_k -11.6765 + delta_h 69.7473 kJ Cinnabar - HgS + 2H2O = Hg(OH)2 + H+ + HS- - log_k -45.694 - delta_h 253.76 kJ + HgS + 2 H2O = Hg(OH)2 + H+ + HS- + log_k -45.694 + delta_h 253.76 kJ Metacinnabar - HgS + 2H2O = Hg(OH)2 + H+ + HS- - log_k -45.094 - delta_h 253.72 kJ + HgS + 2 H2O = Hg(OH)2 + H+ + HS- + log_k -45.094 + delta_h 253.72 kJ Chalcocite - Cu2S + H+ = 2Cu+ + HS- - log_k -34.92 - delta_h 168 kJ + Cu2S + H+ = 2 Cu+ + HS- + log_k -34.92 + delta_h 168 kJ Djurleite - Cu0.066Cu1.868S + H+ = 0.066Cu+2 + 1.868Cu+ + HS- - log_k -33.92 - delta_h 200.334 kJ + Cu0.066Cu1.868S + H+ = 0.066 Cu+2 + 1.868 Cu+ + HS- + log_k -33.92 + delta_h 200.334 kJ Anilite - Cu0.25Cu1.5S + H+ = 0.25Cu+2 + 1.5Cu+ + HS- - log_k -31.878 - delta_h 182.15 kJ + Cu0.25Cu1.5S + H+ = 0.25 Cu+2 + 1.5 Cu+ + HS- + log_k -31.878 + delta_h 182.15 kJ BlaubleiII - Cu0.6Cu0.8S + H+ = 0.6Cu+2 + 0.8Cu+ + HS- - log_k -27.279 - delta_h -0 kJ + Cu0.6Cu0.8S + H+ = 0.6 Cu+2 + 0.8 Cu+ + HS- + log_k -27.279 + delta_h -0 kJ BlaubleiI - Cu0.9Cu0.2S + H+ = 0.9Cu+2 + 0.2Cu+ + HS- - log_k -24.162 - delta_h -0 kJ + Cu0.9Cu0.2S + H+ = 0.9 Cu+2 + 0.2 Cu+ + HS- + log_k -24.162 + delta_h -0 kJ Covellite CuS + H+ = Cu+2 + HS- - log_k -22.3 - delta_h 97 kJ + log_k -22.3 + delta_h 97 kJ Chalcopyrite - CuFeS2 + 2H+ = Cu+2 + Fe+2 + 2HS- - log_k -35.27 - delta_h 148.448 kJ + CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS- + log_k -35.27 + delta_h 148.448 kJ Acanthite - Ag2S + H+ = 2Ag+ + HS- - log_k -36.22 - delta_h 227 kJ + Ag2S + H+ = 2 Ag+ + HS- + log_k -36.22 + delta_h 227 kJ NiS(alpha) NiS + H+ = Ni+2 + HS- - log_k -5.6 - delta_h -0 kJ + log_k -5.6 + delta_h -0 kJ NiS(beta) NiS + H+ = Ni+2 + HS- - log_k -11.1 - delta_h -0 kJ + log_k -11.1 + delta_h -0 kJ NiS(gamma) NiS + H+ = Ni+2 + HS- - log_k -12.8 - delta_h -0 kJ + log_k -12.8 + delta_h -0 kJ CoS(alpha) CoS + H+ = Co+2 + HS- - log_k -7.44 - delta_h -0 kJ + log_k -7.44 + delta_h -0 kJ CoS(beta) CoS + H+ = Co+2 + HS- - log_k -11.07 - delta_h -0 kJ + log_k -11.07 + delta_h -0 kJ FeS(ppt) FeS + H+ = Fe+2 + HS- - log_k -2.95 - delta_h -11 kJ + log_k -2.95 + delta_h -11 kJ Greigite - Fe3S4 + 4H+ = 2Fe+3 + Fe+2 + 4HS- - log_k -45.035 - delta_h -0 kJ + Fe3S4 + 4 H+ = 2 Fe+3 + Fe+2 + 4 HS- + log_k -45.035 + delta_h -0 kJ Mackinawite FeS + H+ = Fe+2 + HS- - log_k -3.6 - delta_h -0 kJ + log_k -3.6 + delta_h -0 kJ Pyrite - FeS2 + 2H+ + 2e- = Fe+2 + 2HS- - log_k -18.5082 - delta_h 49.844 kJ + FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS- + log_k -18.5082 + delta_h 49.844 kJ MnS(grn) MnS + H+ = Mn+2 + HS- - log_k 0.17 - delta_h -32 kJ + log_k 0.17 + delta_h -32 kJ MnS(pnk) MnS + H+ = Mn+2 + HS- - log_k 3.34 - delta_h -0 kJ + log_k 3.34 + delta_h -0 kJ MoS2 - MoS2 + 4H2O = MoO4-2 + 6H+ + 2HS- + 2e- - log_k -70.2596 - delta_h 389.02 kJ + MoS2 + 4 H2O = MoO4-2 + 6 H+ + 2 HS- + 2 e- + log_k -70.2596 + delta_h 389.02 kJ BeS BeS + H+ = Be+2 + HS- - log_k 19.38 - delta_h -0 kJ + log_k 19.38 + delta_h -0 kJ BaS BaS + H+ = Ba+2 + HS- - log_k 16.18 - delta_h -0 kJ + log_k 16.18 + delta_h -0 kJ Hg2(Cyanide)2 - Hg2(Cyanide)2 = Hg2+2 + 2Cyanide- - log_k -39.3 - delta_h -0 kJ + Hg2(Cyanide)2 = Hg2+2 + 2 Cyanide- + log_k -39.3 + delta_h -0 kJ CuCyanide CuCyanide = Cu+ + Cyanide- - log_k -19.5 - delta_h -19 kJ + log_k -19.5 + delta_h -19 kJ AgCyanide AgCyanide = Ag+ + Cyanide- - log_k -15.74 - delta_h 110.395 kJ + log_k -15.74 + delta_h 110.395 kJ Ag2(Cyanide)2 - Ag2(Cyanide)2 = 2Ag+ + 2Cyanide- - log_k -11.3289 - delta_h -0 kJ + Ag2(Cyanide)2 = 2 Ag+ + 2 Cyanide- + log_k -11.3289 + delta_h -0 kJ NaCyanide(cubic) NaCyanide = Cyanide- + Na+ - log_k 1.6012 - delta_h 0.969 kJ + log_k 1.6012 + delta_h 0.969 kJ KCyanide(cubic) KCyanide = Cyanide- + K+ - log_k 1.4188 - delta_h 11.93 kJ + log_k 1.4188 + delta_h 11.93 kJ Pb2Fe(Cyanide)6 - Pb2Fe(Cyanide)6 = 2Pb+2 + Fe+2 + 6Cyanide- - log_k -53.42 - delta_h -0 kJ + Pb2Fe(Cyanide)6 = 2 Pb+2 + Fe+2 + 6 Cyanide- + log_k -53.42 + delta_h -0 kJ Zn2Fe(Cyanide)6 - Zn2Fe(Cyanide)6 = 2Zn+2 + Fe+2 + 6Cyanide- - log_k -51.08 - delta_h -0 kJ + Zn2Fe(Cyanide)6 = 2 Zn+2 + Fe+2 + 6 Cyanide- + log_k -51.08 + delta_h -0 kJ Cd2Fe(Cyanide)6 - Cd2Fe(Cyanide)6 = 2Cd+2 + Fe+2 + 6Cyanide- - log_k -52.78 - delta_h -0 kJ + Cd2Fe(Cyanide)6 = 2 Cd+2 + Fe+2 + 6 Cyanide- + log_k -52.78 + delta_h -0 kJ Ag4Fe(Cyanide)6 - Ag4Fe(Cyanide)6 = 4Ag+ + Fe+2 + 6Cyanide- - log_k -79.47 - delta_h -0 kJ + Ag4Fe(Cyanide)6 = 4 Ag+ + Fe+2 + 6 Cyanide- + log_k -79.47 + delta_h -0 kJ Ag3Fe(Cyanide)6 - Ag3Fe(Cyanide)6 = 3Ag+ + Fe+3 + 6Cyanide- - log_k -72.7867 - delta_h -0 kJ + Ag3Fe(Cyanide)6 = 3 Ag+ + Fe+3 + 6 Cyanide- + log_k -72.7867 + delta_h -0 kJ Mn3(Fe(Cyanide)6)2 - Mn3(Fe(Cyanide)6)2 = 3Mn+2 + 2Fe+3 + 12Cyanide- - log_k -105.4 - delta_h -0 kJ + Mn3(Fe(Cyanide)6)2 = 3 Mn+2 + 2 Fe+3 + 12 Cyanide- + log_k -105.4 + delta_h -0 kJ Sb2Se3 - Sb2Se3 + 6H2O = 2Sb(OH)3 + 3HSe- + 3H+ - log_k -67.7571 - delta_h 343.046 kJ + Sb2Se3 + 6 H2O = 2 Sb(OH)3 + 3 HSe- + 3 H+ + log_k -67.7571 + delta_h 343.046 kJ SnSe - SnSe + 2H2O = Sn(OH)2 + H+ + HSe- - log_k -30.494 - delta_h -0 kJ + SnSe + 2 H2O = Sn(OH)2 + H+ + HSe- + log_k -30.494 + delta_h -0 kJ SnSe2 - SnSe2 + 6H2O = Sn(OH)6-2 + 4H+ + 2HSe- - log_k -65.1189 - delta_h -0 kJ + SnSe2 + 6 H2O = Sn(OH)6-2 + 4 H+ + 2 HSe- + log_k -65.1189 + delta_h -0 kJ Clausthalite PbSe + H+ = Pb+2 + HSe- - log_k -27.1 - delta_h 119.72 kJ + log_k -27.1 + delta_h 119.72 kJ Tl2Se - Tl2Se + H+ = 2Tl+ + HSe- - log_k -18.1 - delta_h 85.62 kJ + Tl2Se + H+ = 2 Tl+ + HSe- + log_k -18.1 + delta_h 85.62 kJ ZnSe ZnSe + H+ = Zn+2 + HSe- - log_k -14.4 - delta_h 25.51 kJ + log_k -14.4 + delta_h 25.51 kJ CdSe CdSe + H+ = Cd+2 + HSe- - log_k -20.2 - delta_h 75.9814 kJ + log_k -20.2 + delta_h 75.9814 kJ HgSe - HgSe + 2H2O = Hg(OH)2 + H+ + HSe- - log_k -55.694 - delta_h -0 kJ + HgSe + 2 H2O = Hg(OH)2 + H+ + HSe- + log_k -55.694 + delta_h -0 kJ Cu2Se(alpha) - Cu2Se + H+ = 2Cu+ + HSe- - log_k -45.8 - delta_h 214.263 kJ + Cu2Se + H+ = 2 Cu+ + HSe- + log_k -45.8 + delta_h 214.263 kJ Cu3Se2 - Cu3Se2 + 2H+ = 2HSe- + 2Cu+ + Cu+2 - log_k -63.4911 - delta_h 340.327 kJ + Cu3Se2 + 2 H+ = 2 HSe- + 2 Cu+ + Cu+2 + log_k -63.4911 + delta_h 340.327 kJ CuSe CuSe + H+ = Cu+2 + HSe- - log_k -33.1 - delta_h 121.127 kJ + log_k -33.1 + delta_h 121.127 kJ CuSe2 - CuSe2 + 2H+ + 2e- = 2HSe- + Cu+2 - log_k -33.3655 - delta_h 140.582 kJ + CuSe2 + 2 H+ + 2 e- = 2 HSe- + Cu+2 + log_k -33.3655 + delta_h 140.582 kJ Ag2Se - Ag2Se + H+ = 2Ag+ + HSe- - log_k -48.7 - delta_h 265.48 kJ + Ag2Se + H+ = 2 Ag+ + HSe- + log_k -48.7 + delta_h 265.48 kJ NiSe NiSe + H+ = Ni+2 + HSe- - log_k -17.7 - delta_h -0 kJ + log_k -17.7 + delta_h -0 kJ CoSe CoSe + H+ = Co+2 + HSe- - log_k -16.2 - delta_h -0 kJ + log_k -16.2 + delta_h -0 kJ FeSe FeSe + H+ = Fe+2 + HSe- - log_k -11 - delta_h 2.092 kJ + log_k -11 + delta_h 2.092 kJ Ferroselite - FeSe2 + 2H+ + 2e- = 2HSe- + Fe+2 - log_k -18.5959 - delta_h 47.2792 kJ + FeSe2 + 2 H+ + 2 e- = 2 HSe- + Fe+2 + log_k -18.5959 + delta_h 47.2792 kJ MnSe MnSe + H+ = Mn+2 + HSe- - log_k 3.5 - delta_h -98.15 kJ + log_k 3.5 + delta_h -98.15 kJ AlSb - AlSb + 3H2O = Sb(OH)3 + 6e- + Al+3 + 3H+ - log_k 65.6241 - delta_h -0 kJ + AlSb + 3 H2O = Sb(OH)3 + 6 e- + Al+3 + 3 H+ + log_k 65.6241 + delta_h -0 kJ ZnSb - ZnSb + 3H2O = Sb(OH)3 + 5e- + Zn+2 + 3H+ - log_k 11.0138 - delta_h -54.8773 kJ + ZnSb + 3 H2O = Sb(OH)3 + 5 e- + Zn+2 + 3 H+ + log_k 11.0138 + delta_h -54.8773 kJ CdSb - CdSb + 3H2O = Sb(OH)3 + 5e- + 3H+ + Cd+2 - log_k -0.3501 - delta_h 22.36 kJ + CdSb + 3 H2O = Sb(OH)3 + 5 e- + 3 H+ + Cd+2 + log_k -0.3501 + delta_h 22.36 kJ Cu2Sb:3H2O - Cu2Sb:3H2O = Sb(OH)3 + 6e- + 3H+ + Cu+ + Cu+2 - log_k -34.8827 - delta_h 233.237 kJ + Cu2Sb:3H2O = Sb(OH)3 + 6 e- + 3 H+ + Cu+ + Cu+2 + log_k -34.8827 + delta_h 233.237 kJ Cu3Sb - Cu3Sb + 3H2O = Sb(OH)3 + 6e- + 3H+ + 3Cu+ - log_k -42.5937 - delta_h 308.131 kJ + Cu3Sb + 3 H2O = Sb(OH)3 + 6 e- + 3 H+ + 3 Cu+ + log_k -42.5937 + delta_h 308.131 kJ #Ag4Sb # Ag4Sb + 3H2O = Sb(OH)3 + 6e- + 3Ag+ + 3H+ # log_k -56.1818 # delta_h -0 kJ Breithauptite - NiSb + 3H2O = Sb(OH)3 + 5e- + 3H+ + Ni+2 - log_k -18.5225 - delta_h 96.0019 kJ + NiSb + 3 H2O = Sb(OH)3 + 5 e- + 3 H+ + Ni+2 + log_k -18.5225 + delta_h 96.0019 kJ MnSb - MnSb + 3H2O = Mn+3 + Sb(OH)3 + 6e- + 3H+ - log_k -2.9099 - delta_h 21.1083 kJ + MnSb + 3 H2O = Mn+3 + Sb(OH)3 + 6 e- + 3 H+ + log_k -2.9099 + delta_h 21.1083 kJ Mn2Sb - Mn2Sb + 3H2O = 2Mn+2 + Sb(OH)3 + 7e- + 3H+ - log_k 61.0796 - delta_h -0 kJ + Mn2Sb + 3 H2O = 2 Mn+2 + Sb(OH)3 + 7 e- + 3 H+ + log_k 61.0796 + delta_h -0 kJ USb2 - USb2 + 8H2O = UO2+2 + 2Sb(OH)3 + 12e- + 10H+ - log_k 29.5771 - delta_h -103.56 kJ + USb2 + 8 H2O = UO2+2 + 2 Sb(OH)3 + 12 e- + 10 H+ + log_k 29.5771 + delta_h -103.56 kJ U3Sb4 - U3Sb4 + 12H2O = 3U+4 + 4Sb(OH)3 + 24e- + 12H+ - log_k 152.383 - delta_h -986.04 kJ + U3Sb4 + 12 H2O = 3 U+4 + 4 Sb(OH)3 + 24 e- + 12 H+ + log_k 152.383 + delta_h -986.04 kJ Mg2Sb3 - Mg2Sb3 + 9H2O = 2Mg+2 + 3Sb(OH)3 + 9H+ + 13e- - log_k 74.6838 - delta_h -0 kJ + Mg2Sb3 + 9 H2O = 2 Mg+2 + 3 Sb(OH)3 + 9 H+ + 13 e- + log_k 74.6838 + delta_h -0 kJ Ca3Sb2 - Ca3Sb2 + 6H2O = 3Ca+2 + 2Sb(OH)3 + 6H+ + 12e- - log_k 142.974 - delta_h -732.744 kJ + Ca3Sb2 + 6 H2O = 3 Ca+2 + 2 Sb(OH)3 + 6 H+ + 12 e- + log_k 142.974 + delta_h -732.744 kJ NaSb - NaSb + 3H2O = Na+ + Sb(OH)3 + 3H+ + 4e- - log_k 23.1658 - delta_h -93.45 kJ + NaSb + 3 H2O = Na+ + Sb(OH)3 + 3 H+ + 4 e- + log_k 23.1658 + delta_h -93.45 kJ Na3Sb - Na3Sb + 3H2O = 3Na+ + Sb(OH)3 + 3H+ + 6e- - log_k 94.4517 - delta_h -432.13 kJ + Na3Sb + 3 H2O = 3 Na+ + Sb(OH)3 + 3 H+ + 6 e- + log_k 94.4517 + delta_h -432.13 kJ SeO2 SeO2 + H2O = HSeO3- + H+ - log_k 0.1246 - delta_h 1.4016 kJ + log_k 0.1246 + delta_h 1.4016 kJ SeO3 - SeO3 + H2O = SeO4-2 + 2H+ - log_k 21.044 - delta_h -146.377 kJ + SeO3 + H2O = SeO4-2 + 2 H+ + log_k 21.044 + delta_h -146.377 kJ Sb2O5 - Sb2O5 + 7H2O = 2Sb(OH)6- + 2H+ - log_k -9.6674 - delta_h -0 kJ + Sb2O5 + 7 H2O = 2 Sb(OH)6- + 2 H+ + log_k -9.6674 + delta_h -0 kJ SbO2 - SbO2 + 4H2O = Sb(OH)6- + e- + 2H+ - log_k -27.8241 - delta_h -0 kJ + SbO2 + 4 H2O = Sb(OH)6- + e- + 2 H+ + log_k -27.8241 + delta_h -0 kJ Sb2O4 - Sb2O4 + 2H2O + 2H+ + 2e- = 2Sb(OH)3 - log_k 3.4021 - delta_h -68.04 kJ + Sb2O4 + 2 H2O + 2 H+ + 2 e- = 2 Sb(OH)3 + log_k 3.4021 + delta_h -68.04 kJ Sb4O6(cubic) - Sb4O6 + 6H2O = 4Sb(OH)3 - log_k -18.2612 - delta_h 61.1801 kJ + Sb4O6 + 6 H2O = 4 Sb(OH)3 + log_k -18.2612 + delta_h 61.1801 kJ Sb4O6(orth) - Sb4O6 + 6H2O = 4Sb(OH)3 - log_k -17.9012 - delta_h 37.6801 kJ + Sb4O6 + 6 H2O = 4 Sb(OH)3 + log_k -17.9012 + delta_h 37.6801 kJ Sb(OH)3 Sb(OH)3 = Sb(OH)3 - log_k -7.1099 - delta_h 30.1248 kJ + log_k -7.1099 + delta_h 30.1248 kJ Senarmontite - Sb2O3 + 3H2O = 2Sb(OH)3 - log_k -12.3654 - delta_h 30.6478 kJ + Sb2O3 + 3 H2O = 2 Sb(OH)3 + log_k -12.3654 + delta_h 30.6478 kJ Valentinite - Sb2O3 + 3H2O = 2Sb(OH)3 - log_k -8.4806 - delta_h 19.0163 kJ + Sb2O3 + 3 H2O = 2 Sb(OH)3 + log_k -8.4806 + delta_h 19.0163 kJ Chalcedony - SiO2 + 2H2O = H4SiO4 - log_k -3.55 - delta_h 19.7 kJ + SiO2 + 2 H2O = H4SiO4 + log_k -3.55 + delta_h 19.7 kJ Cristobalite - SiO2 + 2H2O = H4SiO4 - log_k -3.35 - delta_h 20.006 kJ + SiO2 + 2 H2O = H4SiO4 + log_k -3.35 + delta_h 20.006 kJ Quartz - SiO2 + 2H2O = H4SiO4 - log_k -4 - delta_h 22.36 kJ + SiO2 + 2 H2O = H4SiO4 + log_k -4 + delta_h 22.36 kJ SiO2(am-gel) - SiO2 + 2H2O = H4SiO4 - log_k -2.71 - delta_h 14 kJ + SiO2 + 2 H2O = H4SiO4 + log_k -2.71 + delta_h 14 kJ SiO2(am-ppt) - SiO2 + 2H2O = H4SiO4 - log_k -2.74 - delta_h 15.15 kJ + SiO2 + 2 H2O = H4SiO4 + log_k -2.74 + delta_h 15.15 kJ SnO SnO + H2O = Sn(OH)2 - log_k -4.9141 - delta_h -0 kJ + log_k -4.9141 + delta_h -0 kJ SnO2 - SnO2 + 4H2O = Sn(OH)6-2 + 2H+ - log_k -28.9749 - delta_h -0 kJ + SnO2 + 4 H2O = Sn(OH)6-2 + 2 H+ + log_k -28.9749 + delta_h -0 kJ Sn(OH)2 Sn(OH)2 = Sn(OH)2 - log_k -5.4309 - delta_h -0 kJ + log_k -5.4309 + delta_h -0 kJ Sn(OH)4 - Sn(OH)4 + 2H2O = Sn(OH)6-2 + 2H+ - log_k -22.2808 - delta_h -0 kJ + Sn(OH)4 + 2 H2O = Sn(OH)6-2 + 2 H+ + log_k -22.2808 + delta_h -0 kJ H2Sn(OH)6 - H2Sn(OH)6 = Sn(OH)6-2 + 2H+ - log_k -23.5281 - delta_h -0 kJ + H2Sn(OH)6 = Sn(OH)6-2 + 2 H+ + log_k -23.5281 + delta_h -0 kJ Massicot - PbO + 2H+ = Pb+2 + H2O - log_k 12.894 - delta_h -66.848 kJ + PbO + 2 H+ = Pb+2 + H2O + log_k 12.894 + delta_h -66.848 kJ Litharge - PbO + 2H+ = Pb+2 + H2O - log_k 12.694 - delta_h -65.501 kJ + PbO + 2 H+ = Pb+2 + H2O + log_k 12.694 + delta_h -65.501 kJ PbO:0.3H2O - PbO:0.33H2O + 2H+ = Pb+2 + 1.33H2O - log_k 12.98 - delta_h -0 kJ + PbO:0.33H2O + 2 H+ = Pb+2 + 1.33 H2O + log_k 12.98 + delta_h -0 kJ Plattnerite - PbO2 + 4H+ + 2e- = Pb+2 + 2H2O - log_k 49.6001 - delta_h -296.27 kJ + PbO2 + 4 H+ + 2 e- = Pb+2 + 2 H2O + log_k 49.6001 + delta_h -296.27 kJ Pb(OH)2 - Pb(OH)2 + 2H+ = Pb+2 + 2H2O - log_k 8.15 - delta_h -58.5342 kJ + Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O + log_k 8.15 + delta_h -58.5342 kJ Pb2O(OH)2 - Pb2O(OH)2 + 4H+ = 2Pb+2 + 3H2O - log_k 26.188 - delta_h -0 kJ + Pb2O(OH)2 + 4 H+ = 2 Pb+2 + 3 H2O + log_k 26.188 + delta_h -0 kJ Al(OH)3(am) - Al(OH)3 + 3H+ = Al+3 + 3H2O - log_k 10.8 - delta_h -111 kJ + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 10.8 + delta_h -111 kJ Boehmite - AlOOH + 3H+ = Al+3 + 2H2O - log_k 8.578 - delta_h -117.696 kJ + AlOOH + 3 H+ = Al+3 + 2 H2O + log_k 8.578 + delta_h -117.696 kJ Diaspore - AlOOH + 3H+ = Al+3 + 2H2O - log_k 6.873 - delta_h -103.052 kJ + AlOOH + 3 H+ = Al+3 + 2 H2O + log_k 6.873 + delta_h -103.052 kJ Gibbsite - Al(OH)3 + 3H+ = Al+3 + 3H2O - log_k 8.291 - delta_h -95.3952 kJ + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 8.291 + delta_h -95.3952 kJ Tl2O - Tl2O + 2H+ = 2Tl+ + H2O - log_k 27.0915 - delta_h -96.41 kJ + Tl2O + 2 H+ = 2 Tl+ + H2O + log_k 27.0915 + delta_h -96.41 kJ TlOH TlOH + H+ = Tl+ + H2O - log_k 12.9186 - delta_h -41.57 kJ + log_k 12.9186 + delta_h -41.57 kJ Avicennite - Tl2O3 + 3H2O = 2Tl(OH)3 - log_k -13 - delta_h -0 kJ + Tl2O3 + 3 H2O = 2 Tl(OH)3 + log_k -13 + delta_h -0 kJ Tl(OH)3 Tl(OH)3 = Tl(OH)3 - log_k -5.441 - delta_h -0 kJ + log_k -5.441 + delta_h -0 kJ Zn(OH)2(am) - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 12.474 - delta_h -80.62 kJ + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 12.474 + delta_h -80.62 kJ Zn(OH)2 - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 12.2 - delta_h -0 kJ + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 12.2 + delta_h -0 kJ Zn(OH)2(beta) - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 11.754 - delta_h -83.14 kJ + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.754 + delta_h -83.14 kJ Zn(OH)2(gamma) - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 11.734 - delta_h -0 kJ + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.734 + delta_h -0 kJ Zn(OH)2(epsilon) - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 11.534 - delta_h -81.8 kJ + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.534 + delta_h -81.8 kJ ZnO(active) - ZnO + 2H+ = Zn+2 + H2O - log_k 11.1884 - delta_h -88.76 kJ + ZnO + 2 H+ = Zn+2 + H2O + log_k 11.1884 + delta_h -88.76 kJ Zincite - ZnO + 2H+ = Zn+2 + H2O - log_k 11.334 - delta_h -89.62 kJ + ZnO + 2 H+ = Zn+2 + H2O + log_k 11.334 + delta_h -89.62 kJ Cd(OH)2(am) - Cd(OH)2 + 2H+ = Cd+2 + 2H2O - log_k 13.73 - delta_h -86.9017 kJ + Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O + log_k 13.73 + delta_h -86.9017 kJ Cd(OH)2 - Cd(OH)2 + 2H+ = Cd+2 + 2H2O - log_k 13.644 - delta_h -94.62 kJ + Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O + log_k 13.644 + delta_h -94.62 kJ Monteponite - CdO + 2H+ = Cd+2 + H2O - log_k 15.1034 - delta_h -103.4 kJ + CdO + 2 H+ = Cd+2 + H2O + log_k 15.1034 + delta_h -103.4 kJ Hg2(OH)2 - Hg2(OH)2 + 2H+ = Hg2+2 + 2H2O - log_k 5.2603 - delta_h -0 kJ + Hg2(OH)2 + 2 H+ = Hg2+2 + 2 H2O + log_k 5.2603 + delta_h -0 kJ Montroydite HgO + H2O = Hg(OH)2 - log_k -3.64 - delta_h -38.9 kJ + log_k -3.64 + delta_h -38.9 kJ Hg(OH)2 Hg(OH)2 = Hg(OH)2 - log_k -3.4963 - delta_h -0 kJ + log_k -3.4963 + delta_h -0 kJ Cuprite - Cu2O + 2H+ = 2Cu+ + H2O - log_k -1.406 - delta_h -124.02 kJ + Cu2O + 2 H+ = 2 Cu+ + H2O + log_k -1.406 + delta_h -124.02 kJ Cu(OH)2 - Cu(OH)2 + 2H+ = Cu+2 + 2H2O - log_k 8.674 - delta_h -56.42 kJ + Cu(OH)2 + 2 H+ = Cu+2 + 2 H2O + log_k 8.674 + delta_h -56.42 kJ Tenorite - CuO + 2H+ = Cu+2 + H2O - log_k 7.644 - delta_h -64.867 kJ + CuO + 2 H+ = Cu+2 + H2O + log_k 7.644 + delta_h -64.867 kJ Ag2O - Ag2O + 2H+ = 2Ag+ + H2O - log_k 12.574 - delta_h -45.62 kJ + Ag2O + 2 H+ = 2 Ag+ + H2O + log_k 12.574 + delta_h -45.62 kJ Ni(OH)2 - Ni(OH)2 + 2H+ = Ni+2 + 2H2O - log_k 12.794 - delta_h -95.96 kJ + Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O + log_k 12.794 + delta_h -95.96 kJ Bunsenite - NiO + 2H+ = Ni+2 + H2O - log_k 12.4456 - delta_h -100.13 kJ + NiO + 2 H+ = Ni+2 + H2O + log_k 12.4456 + delta_h -100.13 kJ CoO - CoO + 2H+ = Co+2 + H2O - log_k 13.5864 - delta_h -106.295 kJ + CoO + 2 H+ = Co+2 + H2O + log_k 13.5864 + delta_h -106.295 kJ Co(OH)2 - Co(OH)2 + 2H+ = Co+2 + 2H2O - log_k 13.094 - delta_h -0 kJ + Co(OH)2 + 2 H+ = Co+2 + 2 H2O + log_k 13.094 + delta_h -0 kJ Co(OH)3 - Co(OH)3 + 3H+ = Co+3 + 3H2O - log_k -2.309 - delta_h -92.43 kJ + Co(OH)3 + 3 H+ = Co+3 + 3 H2O + log_k -2.309 + delta_h -92.43 kJ #Wustite-0.11 # WUSTITE-0.11 + 2H+ = 0.947Fe+2 + H2O # log_k 11.6879 # delta_h -103.938 kJ Fe(OH)2 - Fe(OH)2 + 2H+ = Fe+2 + 2H2O - log_k 13.564 - delta_h -0 kJ + Fe(OH)2 + 2 H+ = Fe+2 + 2 H2O + log_k 13.564 + delta_h -0 kJ Ferrihydrite - Fe(OH)3 + 3H+ = Fe+3 + 3H2O - log_k 3.191 - delta_h -73.374 kJ + Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O + log_k 3.191 + delta_h -73.374 kJ Fe3(OH)8 - Fe3(OH)8 + 8H+ = 2Fe+3 + Fe+2 + 8H2O - log_k 20.222 - delta_h -0 kJ + Fe3(OH)8 + 8 H+ = 2 Fe+3 + Fe+2 + 8 H2O + log_k 20.222 + delta_h -0 kJ Goethite - FeOOH + 3H+ = Fe+3 + 2H2O - log_k 0.491 - delta_h -60.5843 kJ + FeOOH + 3 H+ = Fe+3 + 2 H2O + log_k 0.491 + delta_h -60.5843 kJ Pyrolusite - MnO2 + 4H+ + 2e- = Mn+2 + 2H2O - log_k 41.38 - delta_h -272 kJ + MnO2 + 4 H+ + 2 e- = Mn+2 + 2 H2O + log_k 41.38 + delta_h -272 kJ Birnessite - MnO2 + 4H+ + e- = Mn+3 + 2H2O - log_k 18.091 - delta_h -0 kJ + MnO2 + 4 H+ + e- = Mn+3 + 2 H2O + log_k 18.091 + delta_h -0 kJ Nsutite - MnO2 + 4H+ + e- = Mn+3 + 2H2O - log_k 17.504 - delta_h -0 kJ + MnO2 + 4 H+ + e- = Mn+3 + 2 H2O + log_k 17.504 + delta_h -0 kJ Pyrochroite - Mn(OH)2 + 2H+ = Mn+2 + 2H2O - log_k 15.194 - delta_h -97.0099 kJ + Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O + log_k 15.194 + delta_h -97.0099 kJ Manganite - MnOOH + 3H+ + e- = Mn+2 + 2H2O - log_k 25.34 - delta_h -0 kJ + MnOOH + 3 H+ + e- = Mn+2 + 2 H2O + log_k 25.34 + delta_h -0 kJ Cr(OH)2 - Cr(OH)2 + 2H+ = Cr+2 + 2H2O - log_k 10.8189 - delta_h -35.6058 kJ + Cr(OH)2 + 2 H+ = Cr+2 + 2 H2O + log_k 10.8189 + delta_h -35.6058 kJ Cr(OH)3(am) Cr(OH)3 + H+ = Cr(OH)2+ + H2O - log_k -0.75 - delta_h -0 kJ + log_k -0.75 + delta_h -0 kJ Cr(OH)3 Cr(OH)3 + H+ = Cr(OH)2+ + H2O - log_k 1.3355 - delta_h -29.7692 kJ + log_k 1.3355 + delta_h -29.7692 kJ CrO3 - CrO3 + H2O = CrO4-2 + 2H+ - log_k -3.2105 - delta_h -5.2091 kJ + CrO3 + H2O = CrO4-2 + 2 H+ + log_k -3.2105 + delta_h -5.2091 kJ MoO3 - MoO3 + H2O = MoO4-2 + 2H+ - log_k -8 - delta_h -0 kJ + MoO3 + H2O = MoO4-2 + 2 H+ + log_k -8 + delta_h -0 kJ VO - VO + 2H+ = V+3 + H2O + e- - log_k 14.7563 - delta_h -113.041 kJ + VO + 2 H+ = V+3 + H2O + e- + log_k 14.7563 + delta_h -113.041 kJ V(OH)3 - V(OH)3 + 3H+ = V+3 + 3H2O - log_k 7.591 - delta_h -0 kJ + V(OH)3 + 3 H+ = V+3 + 3 H2O + log_k 7.591 + delta_h -0 kJ VO(OH)2 - VO(OH)2 + 2H+ = VO+2 + 2H2O - log_k 5.1506 - delta_h -0 kJ + VO(OH)2 + 2 H+ = VO+2 + 2 H2O + log_k 5.1506 + delta_h -0 kJ Uraninite - UO2 + 4H+ = U+4 + 2H2O - log_k -4.6693 - delta_h -77.86 kJ + UO2 + 4 H+ = U+4 + 2 H2O + log_k -4.6693 + delta_h -77.86 kJ UO2(am) - UO2 + 4H+ = U+4 + 2H2O - log_k 0.934 - delta_h -109.746 kJ + UO2 + 4 H+ = U+4 + 2 H2O + log_k 0.934 + delta_h -109.746 kJ UO3 - UO3 + 2H+ = UO2+2 + H2O - log_k 7.7 - delta_h -81.0299 kJ + UO3 + 2 H+ = UO2+2 + H2O + log_k 7.7 + delta_h -81.0299 kJ Gummite - UO3 + 2H+ = UO2+2 + H2O - log_k 7.6718 - delta_h -81.0299 kJ + UO3 + 2 H+ = UO2+2 + H2O + log_k 7.6718 + delta_h -81.0299 kJ UO2(OH)2(beta) - UO2(OH)2 + 2H+ = UO2+2 + 2H2O - log_k 5.6116 - delta_h -56.7599 kJ + UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O + log_k 5.6116 + delta_h -56.7599 kJ Schoepite - UO2(OH)2:H2O + 2H+ = UO2+2 + 3H2O - log_k 5.994 - delta_h -49.79 kJ + UO2(OH)2:H2O + 2 H+ = UO2+2 + 3 H2O + log_k 5.994 + delta_h -49.79 kJ Be(OH)2(am) - Be(OH)2 + 2H+ = Be+2 + 2H2O - log_k 7.194 - delta_h -0 kJ + Be(OH)2 + 2 H+ = Be+2 + 2 H2O + log_k 7.194 + delta_h -0 kJ Be(OH)2(alpha) - Be(OH)2 + 2H+ = Be+2 + 2H2O - log_k 6.894 - delta_h -0 kJ + Be(OH)2 + 2 H+ = Be+2 + 2 H2O + log_k 6.894 + delta_h -0 kJ Be(OH)2(beta) - Be(OH)2 + 2H+ = Be+2 + 2H2O - log_k 6.494 - delta_h -0 kJ + Be(OH)2 + 2 H+ = Be+2 + 2 H2O + log_k 6.494 + delta_h -0 kJ Brucite - Mg(OH)2 + 2H+ = Mg+2 + 2H2O - log_k 16.844 - delta_h -113.996 kJ + Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O + log_k 16.844 + delta_h -113.996 kJ Periclase - MgO + 2H+ = Mg+2 + H2O - log_k 21.5841 - delta_h -151.23 kJ + MgO + 2 H+ = Mg+2 + H2O + log_k 21.5841 + delta_h -151.23 kJ Mg(OH)2(active) - Mg(OH)2 + 2H+ = Mg+2 + 2H2O - log_k 18.794 - delta_h -0 kJ + Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O + log_k 18.794 + delta_h -0 kJ Lime - CaO + 2H+ = Ca+2 + H2O - log_k 32.6993 - delta_h -193.91 kJ + CaO + 2 H+ = Ca+2 + H2O + log_k 32.6993 + delta_h -193.91 kJ Portlandite - Ca(OH)2 + 2H+ = Ca+2 + 2H2O - log_k 22.804 - delta_h -128.62 kJ + Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O + log_k 22.804 + delta_h -128.62 kJ Ba(OH)2:8H2O - Ba(OH)2:8H2O + 2H+ = Ba+2 + 10H2O - log_k 24.394 - delta_h -54.32 kJ + Ba(OH)2:8H2O + 2 H+ = Ba+2 + 10 H2O + log_k 24.394 + delta_h -54.32 kJ Cu(SbO3)2 - Cu(SbO3)2 + 6H+ + 4e- = 2Sb(OH)3 + Cu+2 - log_k 45.2105 - delta_h -0 kJ + Cu(SbO3)2 + 6 H+ + 4 e- = 2 Sb(OH)3 + Cu+2 + log_k 45.2105 + delta_h -0 kJ Arsenolite - As4O6 + 6H2O = 4H3AsO3 - log_k -2.76 - delta_h 59.9567 kJ + As4O6 + 6 H2O = 4 H3AsO3 + log_k -2.76 + delta_h 59.9567 kJ Claudetite - As4O6 + 6H2O = 4H3AsO3 - log_k -3.065 - delta_h 55.6054 kJ + As4O6 + 6 H2O = 4 H3AsO3 + log_k -3.065 + delta_h 55.6054 kJ As2O5 - As2O5 + 3H2O = 2H3AsO4 - log_k 6.7061 - delta_h -22.64 kJ + As2O5 + 3 H2O = 2 H3AsO4 + log_k 6.7061 + delta_h -22.64 kJ Pb2O3 - Pb2O3 + 6H+ + 2e- = 2Pb+2 + 3H2O - log_k 61.04 - delta_h -0 kJ + Pb2O3 + 6 H+ + 2 e- = 2 Pb+2 + 3 H2O + log_k 61.04 + delta_h -0 kJ Minium - Pb3O4 + 8H+ + 2e- = 3Pb+2 + 4H2O - log_k 73.5219 - delta_h -421.874 kJ + Pb3O4 + 8 H+ + 2 e- = 3 Pb+2 + 4 H2O + log_k 73.5219 + delta_h -421.874 kJ Al2O3 - Al2O3 + 6H+ = 2Al+3 + 3H2O - log_k 19.6524 - delta_h -258.59 kJ + Al2O3 + 6 H+ = 2 Al+3 + 3 H2O + log_k 19.6524 + delta_h -258.59 kJ Co3O4 - Co3O4 + 8H+ = Co+2 + 2Co+3 + 4H2O - log_k -10.4956 - delta_h -107.5 kJ + Co3O4 + 8 H+ = Co+2 + 2 Co+3 + 4 H2O + log_k -10.4956 + delta_h -107.5 kJ CoFe2O4 - CoFe2O4 + 8H+ = Co+2 + 2Fe+3 + 4H2O - log_k -3.5281 - delta_h -158.82 kJ + CoFe2O4 + 8 H+ = Co+2 + 2 Fe+3 + 4 H2O + log_k -3.5281 + delta_h -158.82 kJ Magnetite - Fe3O4 + 8H+ = 2Fe+3 + Fe+2 + 4H2O - log_k 3.4028 - delta_h -208.526 kJ + Fe3O4 + 8 H+ = 2 Fe+3 + Fe+2 + 4 H2O + log_k 3.4028 + delta_h -208.526 kJ Hercynite - FeAl2O4 + 8H+ = Fe+2 + 2Al+3 + 4H2O - log_k 22.893 - delta_h -313.92 kJ + FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O + log_k 22.893 + delta_h -313.92 kJ Hematite - Fe2O3 + 6H+ = 2Fe+3 + 3H2O - log_k -1.418 - delta_h -128.987 kJ + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + log_k -1.418 + delta_h -128.987 kJ Maghemite - Fe2O3 + 6H+ = 2Fe+3 + 3H2O - log_k 6.386 - delta_h -0 kJ + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + log_k 6.386 + delta_h -0 kJ Lepidocrocite - FeOOH + 3H+ = Fe+3 + 2H2O - log_k 1.371 - delta_h -0 kJ + FeOOH + 3 H+ = Fe+3 + 2 H2O + log_k 1.371 + delta_h -0 kJ Hausmannite - Mn3O4 + 8H+ + 2e- = 3Mn+2 + 4H2O - log_k 61.03 - delta_h -421 kJ + Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O + log_k 61.03 + delta_h -421 kJ Bixbyite - Mn2O3 + 6H+ = 2Mn+3 + 3H2O - log_k -0.6445 - delta_h -124.49 kJ + Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O + log_k -0.6445 + delta_h -124.49 kJ Cr2O3 - Cr2O3 + H2O + 2H+ = 2Cr(OH)2+ - log_k -2.3576 - delta_h -50.731 kJ + Cr2O3 + H2O + 2 H+ = 2 Cr(OH)2+ + log_k -2.3576 + delta_h -50.731 kJ #V2O3 # V2O3 + 3H+ = V+3 + 1.5H2O # log_k 4.9 # delta_h -82.5085 kJ V3O5 - V3O5 + 4H+ = 3VO+2 + 2H2O + 2e- - log_k 1.8361 - delta_h -98.46 kJ + V3O5 + 4 H+ = 3 VO+2 + 2 H2O + 2 e- + log_k 1.8361 + delta_h -98.46 kJ #V2O4 # V2O4 + 2H+ = VO+2 + H2O # log_k 4.27 # delta_h -58.8689 kJ V4O7 - V4O7 + 6H+ = 4VO+2 + 3H2O + 2e- - log_k 7.1865 - delta_h -163.89 kJ + V4O7 + 6 H+ = 4 VO+2 + 3 H2O + 2 e- + log_k 7.1865 + delta_h -163.89 kJ V6O13 - V6O13 + 2H+ = 6VO2+ + H2O + 4e- - log_k -60.86 - delta_h 271.5 kJ + V6O13 + 2 H+ = 6 VO2+ + H2O + 4 e- + log_k -60.86 + delta_h 271.5 kJ V2O5 - V2O5 + 2H+ = 2VO2+ + H2O - log_k -1.36 - delta_h 34 kJ + V2O5 + 2 H+ = 2 VO2+ + H2O + log_k -1.36 + delta_h 34 kJ U4O9 - U4O9 + 18H+ + 2e- = 4U+4 + 9H2O - log_k -3.0198 - delta_h -426.87 kJ + U4O9 + 18 H+ + 2 e- = 4 U+4 + 9 H2O + log_k -3.0198 + delta_h -426.87 kJ U3O8 - U3O8 + 16H+ + 4e- = 3U+4 + 8H2O - log_k 21.0834 - delta_h -485.44 kJ + U3O8 + 16 H+ + 4 e- = 3 U+4 + 8 H2O + log_k 21.0834 + delta_h -485.44 kJ Spinel - MgAl2O4 + 8H+ = Mg+2 + 2Al+3 + 4H2O - log_k 36.8476 - delta_h -388.012 kJ + MgAl2O4 + 8 H+ = Mg+2 + 2 Al+3 + 4 H2O + log_k 36.8476 + delta_h -388.012 kJ Magnesioferrite - Fe2MgO4 + 8H+ = Mg+2 + 2Fe+3 + 4H2O - log_k 16.8597 - delta_h -278.92 kJ + Fe2MgO4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O + log_k 16.8597 + delta_h -278.92 kJ Natron - Na2CO3:10H2O = 2Na+ + CO3-2 + 10H2O - log_k -1.311 - delta_h 65.8771 kJ + Na2CO3:10H2O = 2 Na+ + CO3-2 + 10 H2O + log_k -1.311 + delta_h 65.8771 kJ Cuprousferrite - CuFeO2 + 4H+ = Cu+ + Fe+3 + 2H2O - log_k -8.9171 - delta_h -15.89 kJ + CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O + log_k -8.9171 + delta_h -15.89 kJ Cupricferrite - CuFe2O4 + 8H+ = Cu+2 + 2Fe+3 + 4H2O - log_k 5.9882 - delta_h -210.21 kJ + CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O + log_k 5.9882 + delta_h -210.21 kJ FeCr2O4 - FeCr2O4 + 4H+ = 2Cr(OH)2+ + Fe+2 - log_k 7.2003 - delta_h -140.4 kJ + FeCr2O4 + 4 H+ = 2 Cr(OH)2+ + Fe+2 + log_k 7.2003 + delta_h -140.4 kJ MgCr2O4 - MgCr2O4 + 4H+ = 2Cr(OH)2+ + Mg+2 - log_k 16.2007 - delta_h -179.4 kJ + MgCr2O4 + 4 H+ = 2 Cr(OH)2+ + Mg+2 + log_k 16.2007 + delta_h -179.4 kJ SbF3 - SbF3 + 3H2O = Sb(OH)3 + 3H+ + 3F- - log_k -10.2251 - delta_h -6.7279 kJ + SbF3 + 3 H2O = Sb(OH)3 + 3 H+ + 3 F- + log_k -10.2251 + delta_h -6.7279 kJ PbF2 - PbF2 = Pb+2 + 2F- - log_k -7.44 - delta_h 20 kJ + PbF2 = Pb+2 + 2 F- + log_k -7.44 + delta_h 20 kJ ZnF2 - ZnF2 = Zn+2 + 2F- - log_k -0.5343 - delta_h -59.69 kJ + ZnF2 = Zn+2 + 2 F- + log_k -0.5343 + delta_h -59.69 kJ CdF2 - CdF2 = Cd+2 + 2F- - log_k -1.2124 - delta_h -46.22 kJ + CdF2 = Cd+2 + 2 F- + log_k -1.2124 + delta_h -46.22 kJ Hg2F2 - Hg2F2 = Hg2+2 + 2F- - log_k -10.3623 - delta_h -18.486 kJ + Hg2F2 = Hg2+2 + 2 F- + log_k -10.3623 + delta_h -18.486 kJ CuF CuF = Cu+ + F- - log_k -4.9056 - delta_h 16.648 kJ + log_k -4.9056 + delta_h 16.648 kJ CuF2 - CuF2 = Cu+2 + 2F- - log_k 1.115 - delta_h -66.901 kJ + CuF2 = Cu+2 + 2 F- + log_k 1.115 + delta_h -66.901 kJ CuF2:2H2O - CuF2:2H2O = Cu+2 + 2F- + 2H2O - log_k -4.55 - delta_h -15.2716 kJ + CuF2:2H2O = Cu+2 + 2 F- + 2 H2O + log_k -4.55 + delta_h -15.2716 kJ AgF:4H2O - AgF:4H2O = Ag+ + F- + 4H2O - log_k 1.0491 - delta_h 15.4202 kJ + AgF:4H2O = Ag+ + F- + 4 H2O + log_k 1.0491 + delta_h 15.4202 kJ CoF2 - CoF2 = Co+2 + 2F- - log_k -1.5969 - delta_h -57.368 kJ + CoF2 = Co+2 + 2 F- + log_k -1.5969 + delta_h -57.368 kJ CoF3 - CoF3 = Co+3 + 3F- - log_k -1.4581 - delta_h -123.692 kJ + CoF3 = Co+3 + 3 F- + log_k -1.4581 + delta_h -123.692 kJ CrF3 - CrF3 + 2H2O = Cr(OH)2+ + 3F- + 2H+ - log_k -11.3367 - delta_h -23.3901 kJ + CrF3 + 2 H2O = Cr(OH)2+ + 3 F- + 2 H+ + log_k -11.3367 + delta_h -23.3901 kJ VF4 - VF4 + H2O = VO+2 + 4F- + 2H+ - log_k 14.93 - delta_h -199.117 kJ + VF4 + H2O = VO+2 + 4 F- + 2 H+ + log_k 14.93 + delta_h -199.117 kJ UF4 - UF4 = U+4 + 4F- - log_k -29.5371 - delta_h -79.0776 kJ + UF4 = U+4 + 4 F- + log_k -29.5371 + delta_h -79.0776 kJ UF4:2.5H2O - UF4:2.5H2O = U+4 + 4F- + 2.5H2O - log_k -32.7179 - delta_h 24.325 kJ + UF4:2.5H2O = U+4 + 4 F- + 2.5 H2O + log_k -32.7179 + delta_h 24.325 kJ MgF2 - MgF2 = Mg+2 + 2F- - log_k -8.13 - delta_h -8 kJ + MgF2 = Mg+2 + 2 F- + log_k -8.13 + delta_h -8 kJ Fluorite - CaF2 = Ca+2 + 2F- - log_k -10.5 - delta_h 8 kJ + CaF2 = Ca+2 + 2 F- + log_k -10.5 + delta_h 8 kJ SrF2 - SrF2 = Sr+2 + 2F- - log_k -8.58 - delta_h 4 kJ + SrF2 = Sr+2 + 2 F- + log_k -8.58 + delta_h 4 kJ BaF2 - BaF2 = Ba+2 + 2F- - log_k -5.82 - delta_h 4 kJ + BaF2 = Ba+2 + 2 F- + log_k -5.82 + delta_h 4 kJ Cryolite - Na3AlF6 = 3Na+ + Al+3 + 6F- - log_k -33.84 - delta_h 38 kJ + Na3AlF6 = 3 Na+ + Al+3 + 6 F- + log_k -33.84 + delta_h 38 kJ SbCl3 - SbCl3 + 3H2O = Sb(OH)3 + 3Cl- + 3H+ - log_k 0.5719 - delta_h -35.18 kJ + SbCl3 + 3 H2O = Sb(OH)3 + 3 Cl- + 3 H+ + log_k 0.5719 + delta_h -35.18 kJ SnCl2 - SnCl2 + 2H2O = Sn(OH)2 + 2H+ + 2Cl- - log_k -9.2752 - delta_h -0 kJ + SnCl2 + 2 H2O = Sn(OH)2 + 2 H+ + 2 Cl- + log_k -9.2752 + delta_h -0 kJ Cotunnite - PbCl2 = Pb+2 + 2Cl- - log_k -4.78 - delta_h 26.166 kJ + PbCl2 = Pb+2 + 2 Cl- + log_k -4.78 + delta_h 26.166 kJ Matlockite PbClF = Pb+2 + Cl- + F- - log_k -8.9733 - delta_h 33.19 kJ + log_k -8.9733 + delta_h 33.19 kJ Phosgenite - PbCl2:PbCO3 = 2Pb+2 + 2Cl- + CO3-2 - log_k -19.81 - delta_h -0 kJ + PbCl2:PbCO3 = 2 Pb+2 + 2 Cl- + CO3-2 + log_k -19.81 + delta_h -0 kJ Laurionite PbOHCl + H+ = Pb+2 + Cl- + H2O - log_k 0.623 - delta_h -0 kJ + log_k 0.623 + delta_h -0 kJ Pb2(OH)3Cl - Pb2(OH)3Cl + 3H+ = 2Pb+2 + 3H2O + Cl- - log_k 8.793 - delta_h -0 kJ + Pb2(OH)3Cl + 3 H+ = 2 Pb+2 + 3 H2O + Cl- + log_k 8.793 + delta_h -0 kJ TlCl TlCl = Tl+ + Cl- - log_k -3.74 - delta_h 41 kJ + log_k -3.74 + delta_h 41 kJ ZnCl2 - ZnCl2 = Zn+2 + 2Cl- - log_k 7.05 - delta_h -72.5 kJ + ZnCl2 = Zn+2 + 2 Cl- + log_k 7.05 + delta_h -72.5 kJ Zn2(OH)3Cl - Zn2(OH)3Cl + 3H+ = 2Zn+2 + 3H2O + Cl- - log_k 15.191 - delta_h -0 kJ + Zn2(OH)3Cl + 3 H+ = 2 Zn+2 + 3 H2O + Cl- + log_k 15.191 + delta_h -0 kJ Zn5(OH)8Cl2 - Zn5(OH)8Cl2 + 8H+ = 5Zn+2 + 8H2O + 2Cl- - log_k 38.5 - delta_h -0 kJ + Zn5(OH)8Cl2 + 8 H+ = 5 Zn+2 + 8 H2O + 2 Cl- + log_k 38.5 + delta_h -0 kJ CdCl2 - CdCl2 = Cd+2 + 2Cl- - log_k -0.6588 - delta_h -18.58 kJ + CdCl2 = Cd+2 + 2 Cl- + log_k -0.6588 + delta_h -18.58 kJ CdCl2:1H2O - CdCl2:1H2O = Cd+2 + 2Cl- + H2O - log_k -1.6932 - delta_h -7.47 kJ + CdCl2:H2O = Cd+2 + 2 Cl- + H2O + log_k -1.6932 + delta_h -7.47 kJ CdCl2:2.5H2O - CdCl2:2.5H2O = Cd+2 + 2Cl- + 2.5H2O - log_k -1.913 - delta_h 7.2849 kJ + CdCl2:2.5H2O = Cd+2 + 2 Cl- + 2.5 H2O + log_k -1.913 + delta_h 7.2849 kJ CdOHCl CdOHCl + H+ = Cd+2 + H2O + Cl- - log_k 3.5373 - delta_h -30.93 kJ + log_k 3.5373 + delta_h -30.93 kJ Calomel - Hg2Cl2 = Hg2+2 + 2Cl- - log_k -17.91 - delta_h 92 kJ + Hg2Cl2 = Hg2+2 + 2 Cl- + log_k -17.91 + delta_h 92 kJ HgCl2 - HgCl2 + 2H2O = Hg(OH)2 + 2Cl- + 2H+ - log_k -21.2621 - delta_h 107.82 kJ + HgCl2 + 2 H2O = Hg(OH)2 + 2 Cl- + 2 H+ + log_k -21.2621 + delta_h 107.82 kJ Nantokite CuCl = Cu+ + Cl- - log_k -6.73 - delta_h 42.662 kJ + log_k -6.73 + delta_h 42.662 kJ Melanothallite - CuCl2 = Cu+2 + 2Cl- - log_k 6.2572 - delta_h -63.407 kJ + CuCl2 = Cu+2 + 2 Cl- + log_k 6.2572 + delta_h -63.407 kJ Atacamite - Cu2(OH)3Cl + 3H+ = 2Cu+2 + 3H2O + Cl- - log_k 7.391 - delta_h -93.43 kJ + Cu2(OH)3Cl + 3 H+ = 2 Cu+2 + 3 H2O + Cl- + log_k 7.391 + delta_h -93.43 kJ Cerargyrite AgCl = Ag+ + Cl- - log_k -9.75 - delta_h 65.2 kJ + log_k -9.75 + delta_h 65.2 kJ CoCl2 - CoCl2 = Co+2 + 2Cl- - log_k 8.2672 - delta_h -79.815 kJ + CoCl2 = Co+2 + 2 Cl- + log_k 8.2672 + delta_h -79.815 kJ CoCl2:6H2O - CoCl2:6H2O = Co+2 + 2Cl- + 6H2O - log_k 2.5365 - delta_h 8.0598 kJ + CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O + log_k 2.5365 + delta_h 8.0598 kJ (Co(NH3)6)Cl3 - (Co(NH3)6)Cl3 + 6H+ = Co+3 + 6NH4+ + 3Cl- - log_k 20.0317 - delta_h -33.1 kJ + (Co(NH3)6)Cl3 + 6 H+ = Co+3 + 6 NH4+ + 3 Cl- + log_k 20.0317 + delta_h -33.1 kJ (Co(NH3)5OH2)Cl3 - (Co(NH3)5OH2)Cl3 + 5H+ = Co+3 + 5NH4+ + 3Cl- + H2O - log_k 11.7351 - delta_h -25.37 kJ + (Co(NH3)5OH2)Cl3 + 5 H+ = Co+3 + 5 NH4+ + 3 Cl- + H2O + log_k 11.7351 + delta_h -25.37 kJ (Co(NH3)5Cl)Cl2 - (Co(NH3)5Cl)Cl2 + 5H+ = Co+3 + 5NH4+ + 3Cl- - log_k 4.5102 - delta_h -10.74 kJ + (Co(NH3)5Cl)Cl2 + 5 H+ = Co+3 + 5 NH4+ + 3 Cl- + log_k 4.5102 + delta_h -10.74 kJ Fe(OH)2.7Cl.3 - Fe(OH)2.7Cl.3 + 2.7H+ = Fe+3 + 2.7H2O + 0.3Cl- - log_k -3.04 - delta_h -0 kJ + Fe(OH)2.7Cl.3 + 2.7 H+ = Fe+3 + 2.7 H2O + 0.3 Cl- + log_k -3.04 + delta_h -0 kJ MnCl2:4H2O - MnCl2:4H2O = Mn+2 + 2Cl- + 4H2O - log_k 2.7151 - delta_h -10.83 kJ + MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O + log_k 2.7151 + delta_h -10.83 kJ CrCl2 - CrCl2 = Cr+2 + 2Cl- - log_k 14.0917 - delta_h -110.76 kJ + CrCl2 = Cr+2 + 2 Cl- + log_k 14.0917 + delta_h -110.76 kJ CrCl3 - CrCl3 + 2H2O = Cr(OH)2+ + 3Cl- + 2H+ - log_k 15.1145 - delta_h -121.08 kJ + CrCl3 + 2 H2O = Cr(OH)2+ + 3 Cl- + 2 H+ + log_k 15.1145 + delta_h -121.08 kJ VCl2 - VCl2 = V+3 + 2Cl- + e- - log_k 18.8744 - delta_h -141.16 kJ + VCl2 = V+3 + 2 Cl- + e- + log_k 18.8744 + delta_h -141.16 kJ VCl3 - VCl3 = V+3 + 3Cl- - log_k 23.4326 - delta_h -179.54 kJ + VCl3 = V+3 + 3 Cl- + log_k 23.4326 + delta_h -179.54 kJ VOCl - VOCl + 2H+ = V+3 + Cl- + H2O - log_k 11.1524 - delta_h -104.91 kJ + VOCl + 2 H+ = V+3 + Cl- + H2O + log_k 11.1524 + delta_h -104.91 kJ VOCl2 - VOCl2 = VO+2 + 2Cl- - log_k 12.7603 - delta_h -117.76 kJ + VOCl2 = VO+2 + 2 Cl- + log_k 12.7603 + delta_h -117.76 kJ VO2Cl VO2Cl = VO2+ + Cl- - log_k 2.8413 - delta_h -40.28 kJ + log_k 2.8413 + delta_h -40.28 kJ Halite NaCl = Na+ + Cl- - log_k 1.6025 - delta_h 3.7 kJ + log_k 1.6025 + delta_h 3.7 kJ SbBr3 - SbBr3 + 3H2O = Sb(OH)3 + 3Br- + 3H+ - log_k 0.9689 - delta_h -20.94 kJ + SbBr3 + 3 H2O = Sb(OH)3 + 3 Br- + 3 H+ + log_k 0.9689 + delta_h -20.94 kJ SnBr2 - SnBr2 + 2H2O = Sn(OH)2 + 2H+ + 2Br- - log_k -9.5443 - delta_h -0 kJ + SnBr2 + 2 H2O = Sn(OH)2 + 2 H+ + 2 Br- + log_k -9.5443 + delta_h -0 kJ SnBr4 - SnBr4 + 6H2O = Sn(OH)6-2 + 6H+ + 4Br- - log_k -28.8468 - delta_h -0 kJ + SnBr4 + 6 H2O = Sn(OH)6-2 + 6 H+ + 4 Br- + log_k -28.8468 + delta_h -0 kJ PbBr2 - PbBr2 = Pb+2 + 2Br- - log_k -5.3 - delta_h 35.499 kJ + PbBr2 = Pb+2 + 2 Br- + log_k -5.3 + delta_h 35.499 kJ PbBrF PbBrF = Pb+2 + Br- + F- - log_k -8.49 - delta_h -0 kJ + log_k -8.49 + delta_h -0 kJ TlBr TlBr = Tl+ + Br- - log_k -5.44 - delta_h 54 kJ + log_k -5.44 + delta_h 54 kJ ZnBr2:2H2O - ZnBr2:2H2O = Zn+2 + 2Br- + 2H2O - log_k 5.2005 - delta_h -30.67 kJ + ZnBr2:2H2O = Zn+2 + 2 Br- + 2 H2O + log_k 5.2005 + delta_h -30.67 kJ CdBr2:4H2O - CdBr2:4H2O = Cd+2 + 2Br- + 4H2O - log_k -2.425 - delta_h 30.5001 kJ + CdBr2:4H2O = Cd+2 + 2 Br- + 4 H2O + log_k -2.425 + delta_h 30.5001 kJ Hg2Br2 - Hg2Br2 = Hg2+2 + 2Br- - log_k -22.25 - delta_h 133 kJ + Hg2Br2 = Hg2+2 + 2 Br- + log_k -22.25 + delta_h 133 kJ HgBr2 - HgBr2 + 2H2O = Hg(OH)2 + 2Br- + 2H+ - log_k -25.2734 - delta_h 138.492 kJ + HgBr2 + 2 H2O = Hg(OH)2 + 2 Br- + 2 H+ + log_k -25.2734 + delta_h 138.492 kJ CuBr CuBr = Cu+ + Br- - log_k -8.3 - delta_h 54.86 kJ + log_k -8.3 + delta_h 54.86 kJ Cu2(OH)3Br - Cu2(OH)3Br + 3H+ = 2Cu+2 + 3H2O + Br- - log_k 7.9085 - delta_h -93.43 kJ + Cu2(OH)3Br + 3 H+ = 2 Cu+2 + 3 H2O + Br- + log_k 7.9085 + delta_h -93.43 kJ Bromyrite AgBr = Ag+ + Br- - log_k -12.3 - delta_h 84.5 kJ + log_k -12.3 + delta_h 84.5 kJ (Co(NH3)6)Br3 - (Co(NH3)6)Br3 + 6H+ = Co+3 + 6NH4+ + 3Br- - log_k 18.3142 - delta_h -21.1899 kJ + (Co(NH3)6)Br3 + 6 H+ = Co+3 + 6 NH4+ + 3 Br- + log_k 18.3142 + delta_h -21.1899 kJ (Co(NH3)5Cl)Br2 - (Co(NH3)5Cl)Br2 + 5H+ = Co+3 + 5NH4+ + Cl- + 2Br- - log_k 5.0295 - delta_h -6.4 kJ + (Co(NH3)5Cl)Br2 + 5 H+ = Co+3 + 5 NH4+ + Cl- + 2 Br- + log_k 5.0295 + delta_h -6.4 kJ CrBr3 - CrBr3 + 2H2O = Cr(OH)2+ + 3Br- + 2H+ - log_k 19.9086 - delta_h -141.323 kJ + CrBr3 + 2 H2O = Cr(OH)2+ + 3 Br- + 2 H+ + log_k 19.9086 + delta_h -141.323 kJ AsI3 - AsI3 + 3H2O = H3AsO3 + 3I- + 3H+ - log_k 4.2307 - delta_h 3.15 kJ + AsI3 + 3 H2O = H3AsO3 + 3 I- + 3 H+ + log_k 4.2307 + delta_h 3.15 kJ SbI3 - SbI3 + 3H2O = Sb(OH)3 + 3H+ + 3I- - log_k -0.538 - delta_h 13.5896 kJ + SbI3 + 3 H2O = Sb(OH)3 + 3 H+ + 3 I- + log_k -0.538 + delta_h 13.5896 kJ PbI2 - PbI2 = Pb+2 + 2I- - log_k -8.1 - delta_h 62 kJ + PbI2 = Pb+2 + 2 I- + log_k -8.1 + delta_h 62 kJ TlI TlI = Tl+ + I- - log_k -7.23 - delta_h 75 kJ + log_k -7.23 + delta_h 75 kJ ZnI2 - ZnI2 = Zn+2 + 2I- - log_k 7.3055 - delta_h -58.92 kJ + ZnI2 = Zn+2 + 2 I- + log_k 7.3055 + delta_h -58.92 kJ CdI2 - CdI2 = Cd+2 + 2I- - log_k -3.5389 - delta_h 13.82 kJ + CdI2 = Cd+2 + 2 I- + log_k -3.5389 + delta_h 13.82 kJ Hg2I2 - Hg2I2 = Hg2+2 + 2I- - log_k -28.34 - delta_h 163 kJ + Hg2I2 = Hg2+2 + 2 I- + log_k -28.34 + delta_h 163 kJ Coccinite - HgI2 + 2H2O = Hg(OH)2 + 2H+ + 2I- - log_k -34.9525 - delta_h 210.72 kJ + HgI2 + 2 H2O = Hg(OH)2 + 2 H+ + 2 I- + log_k -34.9525 + delta_h 210.72 kJ HgI2:2NH3 - HgI2:2NH3 + 2H2O = Hg(OH)2 + 2I- + 2NH4+ - log_k -16.2293 - delta_h 132.18 kJ + HgI2:2NH3 + 2 H2O = Hg(OH)2 + 2 I- + 2 NH4+ + log_k -16.2293 + delta_h 132.18 kJ HgI2:6NH3 - HgI2:6NH3 + 2H2O + 4H+ = Hg(OH)2 + 2I- + 6NH4+ - log_k 33.7335 - delta_h -90.3599 kJ + HgI2:6NH3 + 2 H2O + 4 H+ = Hg(OH)2 + 2 I- + 6 NH4+ + log_k 33.7335 + delta_h -90.3599 kJ CuI CuI = Cu+ + I- - log_k -12 - delta_h 82.69 kJ + log_k -12 + delta_h 82.69 kJ Iodyrite AgI = Ag+ + I- - log_k -16.08 - delta_h 110 kJ + log_k -16.08 + delta_h 110 kJ (Co(NH3)6)I3 - (Co(NH3)6)I3 + 6H+ = Co+3 + 6NH4+ + 3I- - log_k 16.5831 - delta_h -9.6999 kJ + (Co(NH3)6)I3 + 6 H+ = Co+3 + 6 NH4+ + 3 I- + log_k 16.5831 + delta_h -9.6999 kJ (Co(NH3)5Cl)I2 - (Co(NH3)5Cl)I2 + 5H+ = Co+3 + 5NH4+ + Cl- + 2I- - log_k 5.5981 - delta_h 0.66 kJ + (Co(NH3)5Cl)I2 + 5 H+ = Co+3 + 5 NH4+ + Cl- + 2 I- + log_k 5.5981 + delta_h 0.66 kJ CrI3 - CrI3 + 2H2O = Cr(OH)2+ + 3I- + 2H+ - log_k 20.4767 - delta_h -134.419 kJ + CrI3 + 2 H2O = Cr(OH)2+ + 3 I- + 2 H+ + log_k 20.4767 + delta_h -134.419 kJ Cerussite PbCO3 = Pb+2 + CO3-2 - log_k -13.13 - delta_h 24.79 kJ + log_k -13.13 + delta_h 24.79 kJ Pb2OCO3 - Pb2OCO3 + 2H+ = 2Pb+2 + H2O + CO3-2 - log_k -0.5578 - delta_h -40.8199 kJ + Pb2OCO3 + 2 H+ = 2 Pb+2 + H2O + CO3-2 + log_k -0.5578 + delta_h -40.8199 kJ Pb3O2CO3 - Pb3O2CO3 + 4H+ = 3Pb+2 + CO3-2 + 2H2O - log_k 11.02 - delta_h -110.583 kJ + Pb3O2CO3 + 4 H+ = 3 Pb+2 + CO3-2 + 2 H2O + log_k 11.02 + delta_h -110.583 kJ Hydrocerussite - Pb3(OH)2(CO3)2 + 2H+ = 3Pb+2 + 2H2O + 2CO3-2 - log_k -18.7705 - delta_h -0 kJ + Pb3(OH)2(CO3)2 + 2 H+ = 3 Pb+2 + 2 H2O + 2 CO3-2 + log_k -18.7705 + delta_h -0 kJ Pb10(OH)6O(CO3)6 - Pb10(OH)6O(CO3)6 + 8H+ = 10Pb+2 + 6CO3-2 + 7H2O - log_k -8.76 - delta_h -0 kJ + Pb10(OH)6O(CO3)6 + 8 H+ = 10 Pb+2 + 6 CO3-2 + 7 H2O + log_k -8.76 + delta_h -0 kJ Tl2CO3 - Tl2CO3 = 2Tl+ + CO3-2 - log_k -3.8367 - delta_h 35.49 kJ + Tl2CO3 = 2 Tl+ + CO3-2 + log_k -3.8367 + delta_h 35.49 kJ Smithsonite ZnCO3 = Zn+2 + CO3-2 - log_k -10 - delta_h -15.84 kJ + log_k -10 + delta_h -15.84 kJ ZnCO3:1H2O - ZnCO3:1H2O = Zn+2 + CO3-2 + H2O - log_k -10.26 - delta_h -0 kJ + ZnCO3:H2O = Zn+2 + CO3-2 + H2O + log_k -10.26 + delta_h -0 kJ Otavite CdCO3 = Cd+2 + CO3-2 - log_k -12 - delta_h -0.55 kJ + log_k -12 + delta_h -0.55 kJ Hg2CO3 Hg2CO3 = Hg2+2 + CO3-2 - log_k -16.05 - delta_h 45.14 kJ + log_k -16.05 + delta_h 45.14 kJ Hg3O2CO3 - Hg3O2CO3 + 4H2O = 3Hg(OH)2 + 2H+ + CO3-2 - log_k -29.682 - delta_h -0 kJ + Hg3O2CO3 + 4 H2O = 3 Hg(OH)2 + 2 H+ + CO3-2 + log_k -29.682 + delta_h -0 kJ CuCO3 CuCO3 = Cu+2 + CO3-2 - log_k -11.5 - delta_h -0 kJ + log_k -11.5 + delta_h -0 kJ Malachite - Cu2(OH)2CO3 + 2H+ = 2Cu+2 + 2H2O + CO3-2 - log_k -5.306 - delta_h 76.38 kJ + Cu2(OH)2CO3 + 2 H+ = 2 Cu+2 + 2 H2O + CO3-2 + log_k -5.306 + delta_h 76.38 kJ Azurite - Cu3(OH)2(CO3)2 + 2H+ = 3Cu+2 + 2H2O + 2CO3-2 - log_k -16.906 - delta_h -95.22 kJ + Cu3(OH)2(CO3)2 + 2 H+ = 3 Cu+2 + 2 H2O + 2 CO3-2 + log_k -16.906 + delta_h -95.22 kJ Ag2CO3 - Ag2CO3 = 2Ag+ + CO3-2 - log_k -11.09 - delta_h 42.15 kJ + Ag2CO3 = 2 Ag+ + CO3-2 + log_k -11.09 + delta_h 42.15 kJ NiCO3 NiCO3 = Ni+2 + CO3-2 - log_k -6.87 - delta_h -41.589 kJ + log_k -6.87 + delta_h -41.589 kJ CoCO3 CoCO3 = Co+2 + CO3-2 - log_k -9.98 - delta_h -12.7612 kJ + log_k -9.98 + delta_h -12.7612 kJ Siderite FeCO3 = Fe+2 + CO3-2 - log_k -10.24 - delta_h -16 kJ + log_k -10.24 + delta_h -16 kJ Rhodochrosite MnCO3 = Mn+2 + CO3-2 - log_k -10.58 - delta_h -1.88 kJ + log_k -10.58 + delta_h -1.88 kJ Rutherfordine UO2CO3 = UO2+2 + CO3-2 - log_k -14.5 - delta_h -3.03 kJ + log_k -14.5 + delta_h -3.03 kJ Artinite - MgCO3:Mg(OH)2:3H2O + 2H+ = 2Mg+2 + CO3-2 + 5H2O - log_k 9.6 - delta_h -120.257 kJ + MgCO3:Mg(OH)2:3H2O + 2 H+ = 2 Mg+2 + CO3-2 + 5 H2O + log_k 9.6 + delta_h -120.257 kJ Hydromagnesite - Mg5(CO3)4(OH)2:4H2O + 2H+ = 5Mg+2 + 4CO3-2 + 6H2O - log_k -8.766 - delta_h -218.447 kJ + Mg5(CO3)4(OH)2:4H2O + 2 H+ = 5 Mg+2 + 4 CO3-2 + 6 H2O + log_k -8.766 + delta_h -218.447 kJ Magnesite MgCO3 = Mg+2 + CO3-2 - log_k -7.46 - delta_h 20 kJ + log_k -7.46 + delta_h 20 kJ Nesquehonite - MgCO3:3H2O = Mg+2 + CO3-2 + 3H2O - log_k -4.67 - delta_h -24.2212 kJ + MgCO3:3H2O = Mg+2 + CO3-2 + 3 H2O + log_k -4.67 + delta_h -24.2212 kJ Aragonite CaCO3 = Ca+2 + CO3-2 - log_k -8.3 - delta_h -12 kJ + log_k -8.3 + delta_h -12 kJ Calcite CaCO3 = Ca+2 + CO3-2 - log_k -8.48 - delta_h -8 kJ + log_k -8.48 + delta_h -8 kJ Dolomite(ordered) - CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2 - log_k -17.09 - delta_h -39.5 kJ + CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + log_k -17.09 + delta_h -39.5 kJ Dolomite(disordered) - CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2 - log_k -16.54 - delta_h -46.4 kJ + CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + log_k -16.54 + delta_h -46.4 kJ Huntite - CaMg3(CO3)4 = 3Mg+2 + Ca+2 + 4CO3-2 - log_k -29.968 - delta_h -107.78 kJ + CaMg3(CO3)4 = 3 Mg+2 + Ca+2 + 4 CO3-2 + log_k -29.968 + delta_h -107.78 kJ Strontianite SrCO3 = Sr+2 + CO3-2 - log_k -9.27 - delta_h -0 kJ + log_k -9.27 + delta_h -0 kJ Witherite BaCO3 = Ba+2 + CO3-2 - log_k -8.57 - delta_h 4 kJ + log_k -8.57 + delta_h 4 kJ Thermonatrite - Na2CO3:H2O = 2Na+ + CO3-2 + H2O - log_k 0.637 - delta_h -10.4799 kJ + Na2CO3:H2O = 2 Na+ + CO3-2 + H2O + log_k 0.637 + delta_h -10.4799 kJ TlNO3 TlNO3 = Tl+ + NO3- - log_k -1.6127 - delta_h 42.44 kJ + log_k -1.6127 + delta_h 42.44 kJ Zn(NO3)2:6H2O - Zn(NO3)2:6H2O = Zn+2 + 2NO3- + 6H2O - log_k 3.3153 - delta_h 24.5698 kJ + Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O + log_k 3.3153 + delta_h 24.5698 kJ Cu2(OH)3NO3 - Cu2(OH)3NO3 + 3H+ = 2Cu+2 + 3H2O + NO3- - log_k 9.251 - delta_h -72.5924 kJ + Cu2(OH)3NO3 + 3 H+ = 2 Cu+2 + 3 H2O + NO3- + log_k 9.251 + delta_h -72.5924 kJ (Co(NH3)6)(NO3)3 - (Co(NH3)6)(NO3)3 + 6H+ = Co+3 + 6NH4+ + 3NO3- - log_k 17.9343 - delta_h 1.59 kJ + (Co(NH3)6)(NO3)3 + 6 H+ = Co+3 + 6 NH4+ + 3 NO3- + log_k 17.9343 + delta_h 1.59 kJ (Co(NH3)5Cl)(NO3)2 - (Co(NH3)5Cl)(NO3)2 + 5H+ = Co+3 + 5NH4+ + Cl- + 2NO3- - log_k 6.2887 - delta_h 6.4199 kJ + (Co(NH3)5Cl)(NO3)2 + 5 H+ = Co+3 + 5 NH4+ + Cl- + 2 NO3- + log_k 6.2887 + delta_h 6.4199 kJ UO2(NO3)2 - UO2(NO3)2 = UO2+2 + 2NO3- - log_k 12.1476 - delta_h -83.3999 kJ + UO2(NO3)2 = UO2+2 + 2 NO3- + log_k 12.1476 + delta_h -83.3999 kJ UO2(NO3)2:2H2O - UO2(NO3)2:2H2O = UO2+2 + 2NO3- + 2H2O - log_k 4.851 - delta_h -25.355 kJ + UO2(NO3)2:2H2O = UO2+2 + 2 NO3- + 2 H2O + log_k 4.851 + delta_h -25.355 kJ UO2(NO3)2:3H2O - UO2(NO3)2:3H2O = UO2+2 + 2NO3- + 3H2O - log_k 3.39 - delta_h -9.1599 kJ + UO2(NO3)2:3H2O = UO2+2 + 2 NO3- + 3 H2O + log_k 3.39 + delta_h -9.1599 kJ UO2(NO3)2:6H2O - UO2(NO3)2:6H2O = UO2+2 + 2NO3- + 6H2O - log_k 2.0464 - delta_h 20.8201 kJ + UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 H2O + log_k 2.0464 + delta_h 20.8201 kJ Pb(BO2)2 - Pb(BO2)2 + 2H2O + 2H+ = Pb+2 + 2H3BO3 - log_k 6.5192 - delta_h -15.6119 kJ + Pb(BO2)2 + 2 H2O + 2 H+ = Pb+2 + 2 H3BO3 + log_k 6.5192 + delta_h -15.6119 kJ Zn(BO2)2 - Zn(BO2)2 + 2H2O + 2H+ = Zn+2 + 2H3BO3 - log_k 8.29 - delta_h -0 kJ + Zn(BO2)2 + 2 H2O + 2 H+ = Zn+2 + 2 H3BO3 + log_k 8.29 + delta_h -0 kJ Cd(BO2)2 - Cd(BO2)2 + 2H2O + 2H+ = Cd+2 + 2H3BO3 - log_k 9.84 - delta_h -0 kJ + Cd(BO2)2 + 2 H2O + 2 H+ = Cd+2 + 2 H3BO3 + log_k 9.84 + delta_h -0 kJ Co(BO2)2 - Co(BO2)2 + 2H2O + 2H+ = Co+2 + 2H3BO3 - log_k 27.0703 - delta_h -0 kJ + Co(BO2)2 + 2 H2O + 2 H+ = Co+2 + 2 H3BO3 + log_k 27.0703 + delta_h -0 kJ SnSO4 - SnSO4 + 2H2O = Sn(OH)2 + 2H+ + SO4-2 - log_k -56.9747 - delta_h -0 kJ + SnSO4 + 2 H2O = Sn(OH)2 + 2 H+ + SO4-2 + log_k -56.9747 + delta_h -0 kJ Sn(SO4)2 - Sn(SO4)2 + 6H2O = Sn(OH)6-2 + 6H+ + 2SO4-2 - log_k -15.2123 - delta_h -0 kJ + Sn(SO4)2 + 6 H2O = Sn(OH)6-2 + 6 H+ + 2 SO4-2 + log_k -15.2123 + delta_h -0 kJ Larnakite - PbO:PbSO4 + 2H+ = 2Pb+2 + SO4-2 + H2O - log_k -0.4344 - delta_h -21.83 kJ + PbO:PbSO4 + 2 H+ = 2 Pb+2 + SO4-2 + H2O + log_k -0.4344 + delta_h -21.83 kJ Pb3O2SO4 - Pb3O2SO4 + 4H+ = 3Pb+2 + SO4-2 + 2H2O - log_k 10.6864 - delta_h -79.14 kJ + Pb3O2SO4 + 4 H+ = 3 Pb+2 + SO4-2 + 2 H2O + log_k 10.6864 + delta_h -79.14 kJ Pb4O3SO4 - Pb4O3SO4 + 6H+ = 4Pb+2 + SO4-2 + 3H2O - log_k 21.8772 - delta_h -136.45 kJ + Pb4O3SO4 + 6 H+ = 4 Pb+2 + SO4-2 + 3 H2O + log_k 21.8772 + delta_h -136.45 kJ Anglesite PbSO4 = Pb+2 + SO4-2 - log_k -7.79 - delta_h 12 kJ + log_k -7.79 + delta_h 12 kJ Pb4(OH)6SO4 - Pb4(OH)6SO4 + 6H+ = 4Pb+2 + SO4-2 + 6H2O - log_k 21.1 - delta_h -0 kJ + Pb4(OH)6SO4 + 6 H+ = 4 Pb+2 + SO4-2 + 6 H2O + log_k 21.1 + delta_h -0 kJ AlOHSO4 AlOHSO4 + H+ = Al+3 + SO4-2 + H2O - log_k -3.23 - delta_h -0 kJ + log_k -3.23 + delta_h -0 kJ Al4(OH)10SO4 - Al4(OH)10SO4 + 10H+ = 4Al+3 + SO4-2 + 10H2O - log_k 22.7 - delta_h -0 kJ + Al4(OH)10SO4 + 10 H+ = 4 Al+3 + SO4-2 + 10 H2O + log_k 22.7 + delta_h -0 kJ Tl2SO4 - Tl2SO4 = 2Tl+ + SO4-2 - log_k -3.7868 - delta_h 33.1799 kJ + Tl2SO4 = 2 Tl+ + SO4-2 + log_k -3.7868 + delta_h 33.1799 kJ Zn2(OH)2SO4 - Zn2(OH)2SO4 + 2H+ = 2Zn+2 + 2H2O + SO4-2 - log_k 7.5 - delta_h -0 kJ + Zn2(OH)2SO4 + 2 H+ = 2 Zn+2 + 2 H2O + SO4-2 + log_k 7.5 + delta_h -0 kJ Zn4(OH)6SO4 - Zn4(OH)6SO4 + 6H+ = 4Zn+2 + 6H2O + SO4-2 - log_k 28.4 - delta_h -0 kJ + Zn4(OH)6SO4 + 6 H+ = 4 Zn+2 + 6 H2O + SO4-2 + log_k 28.4 + delta_h -0 kJ Zn3O(SO4)2 - Zn3O(SO4)2 + 2H+ = 3Zn+2 + 2SO4-2 + H2O - log_k 18.9135 - delta_h -258.08 kJ + Zn3O(SO4)2 + 2 H+ = 3 Zn+2 + 2 SO4-2 + H2O + log_k 18.9135 + delta_h -258.08 kJ Zincosite ZnSO4 = Zn+2 + SO4-2 - log_k 3.9297 - delta_h -82.586 kJ + log_k 3.9297 + delta_h -82.586 kJ ZnSO4:1H2O - ZnSO4:1H2O = Zn+2 + SO4-2 + H2O - log_k -0.638 - delta_h -44.0699 kJ + ZnSO4:H2O = Zn+2 + SO4-2 + H2O + log_k -0.638 + delta_h -44.0699 kJ Bianchite - ZnSO4:6H2O = Zn+2 + SO4-2 + 6H2O - log_k -1.765 - delta_h -0.6694 kJ + ZnSO4:6H2O = Zn+2 + SO4-2 + 6 H2O + log_k -1.765 + delta_h -0.6694 kJ Goslarite - ZnSO4:7H2O = Zn+2 + SO4-2 + 7H2O - log_k -2.0112 - delta_h 14.21 kJ + ZnSO4:7H2O = Zn+2 + SO4-2 + 7 H2O + log_k -2.0112 + delta_h 14.21 kJ Cd3(OH)4SO4 - Cd3(OH)4SO4 + 4H+ = 3Cd+2 + 4H2O + SO4-2 - log_k 22.56 - delta_h -0 kJ + Cd3(OH)4SO4 + 4 H+ = 3 Cd+2 + 4 H2O + SO4-2 + log_k 22.56 + delta_h -0 kJ Cd3(OH)2(SO4)2 - Cd3(OH)2(SO4)2 + 2H+ = 3Cd+2 + 2H2O + 2SO4-2 - log_k 6.71 - delta_h -0 kJ + Cd3(OH)2(SO4)2 + 2 H+ = 3 Cd+2 + 2 H2O + 2 SO4-2 + log_k 6.71 + delta_h -0 kJ Cd4(OH)6SO4 - Cd4(OH)6SO4 + 6H+ = 4Cd+2 + 6H2O + SO4-2 - log_k 28.4 - delta_h -0 kJ + Cd4(OH)6SO4 + 6 H+ = 4 Cd+2 + 6 H2O + SO4-2 + log_k 28.4 + delta_h -0 kJ CdSO4 CdSO4 = Cd+2 + SO4-2 - log_k -0.1722 - delta_h -51.98 kJ + log_k -0.1722 + delta_h -51.98 kJ CdSO4:1H2O - CdSO4:1H2O = Cd+2 + SO4-2 + H2O - log_k -1.7261 - delta_h -31.5399 kJ + CdSO4:H2O = Cd+2 + SO4-2 + H2O + log_k -1.7261 + delta_h -31.5399 kJ CdSO4:2.67H2O - CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67H2O - log_k -1.873 - delta_h -17.9912 kJ + CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67 H2O + log_k -1.873 + delta_h -17.9912 kJ Hg2SO4 Hg2SO4 = Hg2+2 + SO4-2 - log_k -6.13 - delta_h 5.4 kJ + log_k -6.13 + delta_h 5.4 kJ HgSO4 - HgSO4 + 2H2O = Hg(OH)2 + SO4-2 + 2H+ - log_k -9.4189 - delta_h 14.6858 kJ + HgSO4 + 2 H2O = Hg(OH)2 + SO4-2 + 2 H+ + log_k -9.4189 + delta_h 14.6858 kJ Cu2SO4 - Cu2SO4 = 2Cu+ + SO4-2 - log_k -1.95 - delta_h -19.079 kJ + Cu2SO4 = 2 Cu+ + SO4-2 + log_k -1.95 + delta_h -19.079 kJ Antlerite - Cu3(OH)4SO4 + 4H+ = 3Cu+2 + 4H2O + SO4-2 - log_k 8.788 - delta_h -0 kJ + Cu3(OH)4SO4 + 4 H+ = 3 Cu+2 + 4 H2O + SO4-2 + log_k 8.788 + delta_h -0 kJ Brochantite - Cu4(OH)6SO4 + 6H+ = 4Cu+2 + 6H2O + SO4-2 - log_k 15.222 - delta_h -202.86 kJ + Cu4(OH)6SO4 + 6 H+ = 4 Cu+2 + 6 H2O + SO4-2 + log_k 15.222 + delta_h -202.86 kJ Langite - Cu4(OH)6SO4:H2O + 6H+ = 4Cu+2 + 7H2O + SO4-2 - log_k 17.4886 - delta_h -165.55 kJ + Cu4(OH)6SO4:H2O + 6 H+ = 4 Cu+2 + 7 H2O + SO4-2 + log_k 17.4886 + delta_h -165.55 kJ CuOCuSO4 - CuOCuSO4 + 2H+ = 2Cu+2 + H2O + SO4-2 - log_k 10.3032 - delta_h -137.777 kJ + CuOCuSO4 + 2 H+ = 2 Cu+2 + H2O + SO4-2 + log_k 10.3032 + delta_h -137.777 kJ CuSO4 CuSO4 = Cu+2 + SO4-2 - log_k 2.9395 - delta_h -73.04 kJ + log_k 2.9395 + delta_h -73.04 kJ Chalcanthite - CuSO4:5H2O = Cu+2 + SO4-2 + 5H2O - log_k -2.64 - delta_h 6.025 kJ + CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O + log_k -2.64 + delta_h 6.025 kJ Ag2SO4 - Ag2SO4 = 2Ag+ + SO4-2 - log_k -4.82 - delta_h 17 kJ + Ag2SO4 = 2 Ag+ + SO4-2 + log_k -4.82 + delta_h 17 kJ Ni4(OH)6SO4 - Ni4(OH)6SO4 + 6H+ = 4Ni+2 + SO4-2 + 6H2O - log_k 32 - delta_h -0 kJ + Ni4(OH)6SO4 + 6 H+ = 4 Ni+2 + SO4-2 + 6 H2O + log_k 32 + delta_h -0 kJ Retgersite - NiSO4:6H2O = Ni+2 + SO4-2 + 6H2O - log_k -2.04 - delta_h 4.6024 kJ + NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O + log_k -2.04 + delta_h 4.6024 kJ Morenosite - NiSO4:7H2O = Ni+2 + SO4-2 + 7H2O - log_k -2.1449 - delta_h 12.1802 kJ + NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O + log_k -2.1449 + delta_h 12.1802 kJ CoSO4 CoSO4 = Co+2 + SO4-2 - log_k 2.8024 - delta_h -79.277 kJ + log_k 2.8024 + delta_h -79.277 kJ CoSO4:6H2O - CoSO4:6H2O = Co+2 + SO4-2 + 6H2O - log_k -2.4726 - delta_h 1.0801 kJ + CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O + log_k -2.4726 + delta_h 1.0801 kJ Melanterite - FeSO4:7H2O = Fe+2 + SO4-2 + 7H2O - log_k -2.209 - delta_h 20.5 kJ + FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O + log_k -2.209 + delta_h 20.5 kJ Fe2(SO4)3 - Fe2(SO4)3 = 2Fe+3 + 3SO4-2 - log_k -3.7343 - delta_h -242.028 kJ + Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2 + log_k -3.7343 + delta_h -242.028 kJ H-Jarosite - (H3O)Fe3(SO4)2(OH)6 + 5H+ = 3Fe+3 + 2SO4-2 + 7H2O - log_k -12.1 - delta_h -230.748 kJ + (H3O)Fe3(SO4)2(OH)6 + 5 H+ = 3 Fe+3 + 2 SO4-2 + 7 H2O + log_k -12.1 + delta_h -230.748 kJ Na-Jarosite - NaFe3(SO4)2(OH)6 + 6H+ = Na+ + 3Fe+3 + 2SO4-2 + 6H2O - log_k -11.2 - delta_h -151.377 kJ + NaFe3(SO4)2(OH)6 + 6 H+ = Na+ + 3 Fe+3 + 2 SO4-2 + 6 H2O + log_k -11.2 + delta_h -151.377 kJ K-Jarosite - KFe3(SO4)2(OH)6 + 6H+ = K+ + 3Fe+3 + 2SO4-2 + 6H2O - log_k -14.8 - delta_h -130.875 kJ + KFe3(SO4)2(OH)6 + 6 H+ = K+ + 3 Fe+3 + 2 SO4-2 + 6 H2O + log_k -14.8 + delta_h -130.875 kJ MnSO4 MnSO4 = Mn+2 + SO4-2 - log_k 2.5831 - delta_h -64.8401 kJ + log_k 2.5831 + delta_h -64.8401 kJ Mn2(SO4)3 - Mn2(SO4)3 = 2Mn+3 + 3SO4-2 - log_k -5.711 - delta_h -163.427 kJ + Mn2(SO4)3 = 2 Mn+3 + 3 SO4-2 + log_k -5.711 + delta_h -163.427 kJ VOSO4 VOSO4 = VO+2 + SO4-2 - log_k 3.6097 - delta_h -86.7401 kJ + log_k 3.6097 + delta_h -86.7401 kJ Epsomite - MgSO4:7H2O = Mg+2 + SO4-2 + 7H2O - log_k -2.1265 - delta_h 11.5601 kJ + MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O + log_k -2.1265 + delta_h 11.5601 kJ Anhydrite CaSO4 = Ca+2 + SO4-2 - log_k -4.36 - delta_h -7.2 kJ + log_k -4.36 + delta_h -7.2 kJ Gypsum - CaSO4:2H2O = Ca+2 + SO4-2 + 2H2O - log_k -4.61 - delta_h 1 kJ + CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O + log_k -4.61 + delta_h 1 kJ Celestite SrSO4 = Sr+2 + SO4-2 - log_k -6.62 - delta_h 2 kJ + log_k -6.62 + delta_h 2 kJ Barite BaSO4 = Ba+2 + SO4-2 - log_k -9.98 - delta_h 23 kJ + log_k -9.98 + delta_h 23 kJ Mirabilite - Na2SO4:10H2O = 2Na+ + SO4-2 + 10H2O - log_k -1.114 - delta_h 79.4416 kJ + Na2SO4:10H2O = 2 Na+ + SO4-2 + 10 H2O + log_k -1.114 + delta_h 79.4416 kJ Thenardite - Na2SO4 = 2Na+ + SO4-2 - log_k 0.3217 - delta_h -9.121 kJ + Na2SO4 = 2 Na+ + SO4-2 + log_k 0.3217 + delta_h -9.121 kJ K-Alum - KAl(SO4)2:12H2O = K+ + Al+3 + 2SO4-2 + 12H2O - log_k -5.17 - delta_h 30.2085 kJ + KAl(SO4)2:12H2O = K+ + Al+3 + 2 SO4-2 + 12 H2O + log_k -5.17 + delta_h 30.2085 kJ Alunite - KAl3(SO4)2(OH)6 + 6H+ = K+ + 3Al+3 + 2SO4-2 + 6H2O - log_k -1.4 - delta_h -210 kJ + KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O + log_k -1.4 + delta_h -210 kJ (NH4)2CrO4 - (NH4)2CrO4 = CrO4-2 + 2NH4+ - log_k 0.4046 - delta_h 9.163 kJ + (NH4)2CrO4 = CrO4-2 + 2 NH4+ + log_k 0.4046 + delta_h 9.163 kJ PbCrO4 PbCrO4 = Pb+2 + CrO4-2 - log_k -12.6 - delta_h 44.18 kJ + log_k -12.6 + delta_h 44.18 kJ Tl2CrO4 - Tl2CrO4 = 2Tl+ + CrO4-2 - log_k -12.01 - delta_h 74.27 kJ + Tl2CrO4 = 2 Tl+ + CrO4-2 + log_k -12.01 + delta_h 74.27 kJ Hg2CrO4 Hg2CrO4 = Hg2+2 + CrO4-2 - log_k -8.7 - delta_h -0 kJ + log_k -8.7 + delta_h -0 kJ CuCrO4 CuCrO4 = Cu+2 + CrO4-2 - log_k -5.44 - delta_h -0 kJ + log_k -5.44 + delta_h -0 kJ Ag2CrO4 - Ag2CrO4 = 2Ag+ + CrO4-2 - log_k -11.59 - delta_h 62 kJ + Ag2CrO4 = 2 Ag+ + CrO4-2 + log_k -11.59 + delta_h 62 kJ MgCrO4 MgCrO4 = CrO4-2 + Mg+2 - log_k 5.3801 - delta_h -88.9518 kJ + log_k 5.3801 + delta_h -88.9518 kJ CaCrO4 CaCrO4 = Ca+2 + CrO4-2 - log_k -2.2657 - delta_h -26.945 kJ + log_k -2.2657 + delta_h -26.945 kJ SrCrO4 SrCrO4 = Sr+2 + CrO4-2 - log_k -4.65 - delta_h -10.1253 kJ + log_k -4.65 + delta_h -10.1253 kJ BaCrO4 BaCrO4 = Ba+2 + CrO4-2 - log_k -9.67 - delta_h 33 kJ + log_k -9.67 + delta_h 33 kJ Li2CrO4 - Li2CrO4 = CrO4-2 + 2Li+ - log_k 4.8568 - delta_h -45.2792 kJ + Li2CrO4 = CrO4-2 + 2 Li+ + log_k 4.8568 + delta_h -45.2792 kJ Na2CrO4 - Na2CrO4 = CrO4-2 + 2Na+ - log_k 2.9302 - delta_h -19.6301 kJ + Na2CrO4 = CrO4-2 + 2 Na+ + log_k 2.9302 + delta_h -19.6301 kJ Na2Cr2O7 - Na2Cr2O7 + H2O = 2CrO4-2 + 2Na+ + 2H+ - log_k -9.8953 - delta_h 22.1961 kJ + Na2Cr2O7 + H2O = 2 CrO4-2 + 2 Na+ + 2 H+ + log_k -9.8953 + delta_h 22.1961 kJ K2CrO4 - K2CrO4 = CrO4-2 + 2K+ - log_k -0.5134 - delta_h 18.2699 kJ + K2CrO4 = CrO4-2 + 2 K+ + log_k -0.5134 + delta_h 18.2699 kJ K2Cr2O7 - K2Cr2O7 + H2O = 2CrO4-2 + 2K+ + 2H+ - log_k -17.2424 - delta_h 80.7499 kJ + K2Cr2O7 + H2O = 2 CrO4-2 + 2 K+ + 2 H+ + log_k -17.2424 + delta_h 80.7499 kJ Hg2SeO3 Hg2SeO3 + H+ = Hg2+2 + HSeO3- - log_k -4.657 - delta_h -0 kJ + log_k -4.657 + delta_h -0 kJ HgSeO3 - HgSeO3 + 2H2O = Hg(OH)2 + H+ + HSeO3- - log_k -12.43 - delta_h -0 kJ + HgSeO3 + 2 H2O = Hg(OH)2 + H+ + HSeO3- + log_k -12.43 + delta_h -0 kJ Ag2SeO3 - Ag2SeO3 + H+ = 2Ag+ + HSeO3- - log_k -7.15 - delta_h 39.68 kJ + Ag2SeO3 + H+ = 2 Ag+ + HSeO3- + log_k -7.15 + delta_h 39.68 kJ CuSeO3:2H2O - CuSeO3:2H2O + H+ = Cu+2 + HSeO3- + 2H2O - log_k 0.5116 - delta_h -36.861 kJ + CuSeO3:2H2O + H+ = Cu+2 + HSeO3- + 2 H2O + log_k 0.5116 + delta_h -36.861 kJ NiSeO3:2H2O - NiSeO3:2H2O + H+ = HSeO3- + Ni+2 + 2H2O - log_k 2.8147 - delta_h -31.0034 kJ + NiSeO3:2H2O + H+ = HSeO3- + Ni+2 + 2 H2O + log_k 2.8147 + delta_h -31.0034 kJ CoSeO3 CoSeO3 + H+ = Co+2 + HSeO3- - log_k 1.32 - delta_h -0 kJ + log_k 1.32 + delta_h -0 kJ Fe2(SeO3)3:2H2O - Fe2(SeO3)3:2H2O + 3H+ = 3HSeO3- + 2Fe+3 + 2H2O - log_k -20.6262 - delta_h -0 kJ + Fe2(SeO3)3:2H2O + 3 H+ = 3 HSeO3- + 2 Fe+3 + 2 H2O + log_k -20.6262 + delta_h -0 kJ Fe2(OH)4SeO3 - Fe2(OH)4SeO3 + 5H+ = HSeO3- + 2Fe+3 + 4H2O - log_k 1.5539 - delta_h -0 kJ + Fe2(OH)4SeO3 + 5 H+ = HSeO3- + 2 Fe+3 + 4 H2O + log_k 1.5539 + delta_h -0 kJ MnSeO3 MnSeO3 + H+ = Mn+2 + HSeO3- - log_k 1.13 - delta_h -0 kJ + log_k 1.13 + delta_h -0 kJ MnSeO3:2H2O - MnSeO3:2H2O + H+ = HSeO3- + Mn+2 + 2H2O - log_k 0.9822 - delta_h 8.4935 kJ + MnSeO3:2H2O + H+ = HSeO3- + Mn+2 + 2 H2O + log_k 0.9822 + delta_h 8.4935 kJ MgSeO3:6H2O - MgSeO3:6H2O + H+ = Mg+2 + HSeO3- + 6H2O - log_k 3.0554 - delta_h 5.23 kJ + MgSeO3:6H2O + H+ = Mg+2 + HSeO3- + 6 H2O + log_k 3.0554 + delta_h 5.23 kJ CaSeO3:2H2O - CaSeO3:2H2O + H+ = HSeO3- + Ca+2 + 2H2O - log_k 2.8139 - delta_h -19.4556 kJ + CaSeO3:2H2O + H+ = HSeO3- + Ca+2 + 2 H2O + log_k 2.8139 + delta_h -19.4556 kJ SrSeO3 SrSeO3 + H+ = Sr+2 + HSeO3- - log_k 2.3 - delta_h -0 kJ + log_k 2.3 + delta_h -0 kJ BaSeO3 BaSeO3 + H+ = Ba+2 + HSeO3- - log_k 1.83 - delta_h 11.98 kJ + log_k 1.83 + delta_h 11.98 kJ Na2SeO3:5H2O - Na2SeO3:5H2O + H+ = 2Na+ + HSeO3- + 5H2O - log_k 10.3 - delta_h -0 kJ + Na2SeO3:5H2O + H+ = 2 Na+ + HSeO3- + 5 H2O + log_k 10.3 + delta_h -0 kJ PbSeO4 PbSeO4 = Pb+2 + SeO4-2 - log_k -6.84 - delta_h 15 kJ + log_k -6.84 + delta_h 15 kJ Tl2SeO4 - Tl2SeO4 = 2Tl+ + SeO4-2 - log_k -4.1 - delta_h 43 kJ + Tl2SeO4 = 2 Tl+ + SeO4-2 + log_k -4.1 + delta_h 43 kJ ZnSeO4:6H2O - ZnSeO4:6H2O = Zn+2 + SeO4-2 + 6H2O - log_k -1.52 - delta_h -0 kJ + ZnSeO4:6H2O = Zn+2 + SeO4-2 + 6 H2O + log_k -1.52 + delta_h -0 kJ CdSeO4:2H2O - CdSeO4:2H2O = Cd+2 + SeO4-2 + 2H2O - log_k -1.85 - delta_h -0 kJ + CdSeO4:2H2O = Cd+2 + SeO4-2 + 2 H2O + log_k -1.85 + delta_h -0 kJ Ag2SeO4 - Ag2SeO4 = 2Ag+ + SeO4-2 - log_k -8.91 - delta_h -43.5 kJ + Ag2SeO4 = 2 Ag+ + SeO4-2 + log_k -8.91 + delta_h -43.5 kJ CuSeO4:5H2O - CuSeO4:5H2O = Cu+2 + SeO4-2 + 5H2O - log_k -2.44 - delta_h -0 kJ + CuSeO4:5H2O = Cu+2 + SeO4-2 + 5 H2O + log_k -2.44 + delta_h -0 kJ NiSeO4:6H2O - NiSeO4:6H2O = Ni+2 + SeO4-2 + 6H2O - log_k -1.52 - delta_h -0 kJ + NiSeO4:6H2O = Ni+2 + SeO4-2 + 6 H2O + log_k -1.52 + delta_h -0 kJ CoSeO4:6H2O - CoSeO4:6H2O = Co+2 + SeO4-2 + 6H2O - log_k -1.53 - delta_h -0 kJ + CoSeO4:6H2O = Co+2 + SeO4-2 + 6 H2O + log_k -1.53 + delta_h -0 kJ MnSeO4:5H2O - MnSeO4:5H2O = Mn+2 + SeO4-2 + 5H2O - log_k -2.05 - delta_h -0 kJ + MnSeO4:5H2O = Mn+2 + SeO4-2 + 5 H2O + log_k -2.05 + delta_h -0 kJ UO2SeO4:4H2O - UO2SeO4:4H2O = UO2+2 + SeO4-2 + 4H2O - log_k -2.25 - delta_h -0 kJ + UO2SeO4:4H2O = UO2+2 + SeO4-2 + 4 H2O + log_k -2.25 + delta_h -0 kJ MgSeO4:6H2O - MgSeO4:6H2O = Mg+2 + SeO4-2 + 6H2O - log_k -1.2 - delta_h -0 kJ + MgSeO4:6H2O = Mg+2 + SeO4-2 + 6 H2O + log_k -1.2 + delta_h -0 kJ CaSeO4:2H2O - CaSeO4:2H2O = Ca+2 + SeO4-2 + 2H2O - log_k -3.02 - delta_h -8.3 kJ + CaSeO4:2H2O = Ca+2 + SeO4-2 + 2 H2O + log_k -3.02 + delta_h -8.3 kJ SrSeO4 SrSeO4 = Sr+2 + SeO4-2 - log_k -4.4 - delta_h 0.4 kJ + log_k -4.4 + delta_h 0.4 kJ BaSeO4 BaSeO4 = Ba+2 + SeO4-2 - log_k -7.46 - delta_h 22 kJ + log_k -7.46 + delta_h 22 kJ BeSeO4:4H2O - BeSeO4:4H2O = Be+2 + SeO4-2 + 4H2O - log_k -2.94 - delta_h -0 kJ + BeSeO4:4H2O = Be+2 + SeO4-2 + 4 H2O + log_k -2.94 + delta_h -0 kJ Na2SeO4 - Na2SeO4 = 2Na+ + SeO4-2 - log_k 1.28 - delta_h -0 kJ + Na2SeO4 = 2 Na+ + SeO4-2 + log_k 1.28 + delta_h -0 kJ K2SeO4 - K2SeO4 = 2K+ + SeO4-2 - log_k -0.73 - delta_h -0 kJ + K2SeO4 = 2 K+ + SeO4-2 + log_k -0.73 + delta_h -0 kJ (NH4)2SeO4 - (NH4)2SeO4 = 2NH4+ + SeO4-2 - log_k 0.45 - delta_h -0 kJ + (NH4)2SeO4 = 2 NH4+ + SeO4-2 + log_k 0.45 + delta_h -0 kJ H2MoO4 - H2MoO4 = MoO4-2 + 2H+ - log_k -12.8765 - delta_h 49 kJ + H2MoO4 = MoO4-2 + 2 H+ + log_k -12.8765 + delta_h 49 kJ PbMoO4 PbMoO4 = Pb+2 + MoO4-2 - log_k -15.62 - delta_h 53.93 kJ + log_k -15.62 + delta_h 53.93 kJ Al2(MoO4)3 - Al2(MoO4)3 = 3MoO4-2 + 2Al+3 - log_k 2.3675 - delta_h -260.8 kJ + Al2(MoO4)3 = 3 MoO4-2 + 2 Al+3 + log_k 2.3675 + delta_h -260.8 kJ Tl2MoO4 - Tl2MoO4 = MoO4-2 + 2Tl+ - log_k -7.9887 - delta_h -0 kJ + Tl2MoO4 = MoO4-2 + 2 Tl+ + log_k -7.9887 + delta_h -0 kJ ZnMoO4 ZnMoO4 = MoO4-2 + Zn+2 - log_k -10.1254 - delta_h -10.6901 kJ + log_k -10.1254 + delta_h -10.6901 kJ CdMoO4 CdMoO4 = MoO4-2 + Cd+2 - log_k -14.1497 - delta_h 19.48 kJ + log_k -14.1497 + delta_h 19.48 kJ CuMoO4 CuMoO4 = MoO4-2 + Cu+2 - log_k -13.0762 - delta_h 12.2 kJ + log_k -13.0762 + delta_h 12.2 kJ Ag2MoO4 - Ag2MoO4 = 2Ag+ + MoO4-2 - log_k -11.55 - delta_h 52.7 kJ + Ag2MoO4 = 2 Ag+ + MoO4-2 + log_k -11.55 + delta_h 52.7 kJ NiMoO4 NiMoO4 = MoO4-2 + Ni+2 - log_k -11.1421 - delta_h 1.3 kJ + log_k -11.1421 + delta_h 1.3 kJ CoMoO4 CoMoO4 = MoO4-2 + Co+2 - log_k -7.7609 - delta_h -23.3999 kJ + log_k -7.7609 + delta_h -23.3999 kJ FeMoO4 FeMoO4 = MoO4-2 + Fe+2 - log_k -10.091 - delta_h -11.1 kJ + log_k -10.091 + delta_h -11.1 kJ BeMoO4 BeMoO4 = MoO4-2 + Be+2 - log_k -1.7817 - delta_h -56.4 kJ + log_k -1.7817 + delta_h -56.4 kJ MgMoO4 MgMoO4 = Mg+2 + MoO4-2 - log_k -1.85 - delta_h -0 kJ + log_k -1.85 + delta_h -0 kJ CaMoO4 CaMoO4 = Ca+2 + MoO4-2 - log_k -7.95 - delta_h -2 kJ + log_k -7.95 + delta_h -2 kJ BaMoO4 BaMoO4 = MoO4-2 + Ba+2 - log_k -6.9603 - delta_h 10.96 kJ + log_k -6.9603 + delta_h 10.96 kJ Li2MoO4 - Li2MoO4 = MoO4-2 + 2Li+ - log_k 2.4416 - delta_h -33.9399 kJ + Li2MoO4 = MoO4-2 + 2 Li+ + log_k 2.4416 + delta_h -33.9399 kJ Na2MoO4 - Na2MoO4 = MoO4-2 + 2Na+ - log_k 1.4901 - delta_h -9.98 kJ + Na2MoO4 = MoO4-2 + 2 Na+ + log_k 1.4901 + delta_h -9.98 kJ Na2MoO4:2H2O - Na2MoO4:2H2O = MoO4-2 + 2Na+ + 2H2O - log_k 1.224 - delta_h -0 kJ + Na2MoO4:2H2O = MoO4-2 + 2 Na+ + 2 H2O + log_k 1.224 + delta_h -0 kJ Na2Mo2O7 - Na2Mo2O7 + H2O = 2MoO4-2 + 2Na+ + 2H+ - log_k -16.5966 - delta_h 56.2502 kJ + Na2Mo2O7 + H2O = 2 MoO4-2 + 2 Na+ + 2 H+ + log_k -16.5966 + delta_h 56.2502 kJ K2MoO4 - K2MoO4 = MoO4-2 + 2K+ - log_k 3.2619 - delta_h -3.38 kJ + K2MoO4 = MoO4-2 + 2 K+ + log_k 3.2619 + delta_h -3.38 kJ PbHPO4 PbHPO4 = Pb+2 + H+ + PO4-3 - log_k -23.805 - delta_h -0 kJ + log_k -23.805 + delta_h -0 kJ Pb3(PO4)2 - Pb3(PO4)2 = 3Pb+2 + 2PO4-3 - log_k -43.53 - delta_h -0 kJ + Pb3(PO4)2 = 3 Pb+2 + 2 PO4-3 + log_k -43.53 + delta_h -0 kJ Pyromorphite - Pb5(PO4)3Cl = 5Pb+2 + 3PO4-3 + Cl- - log_k -84.43 - delta_h -0 kJ + Pb5(PO4)3Cl = 5 Pb+2 + 3 PO4-3 + Cl- + log_k -84.43 + delta_h -0 kJ Hydroxylpyromorphite - Pb5(PO4)3OH + H+ = 5Pb+2 + 3PO4-3 + H2O - log_k -62.79 - delta_h -0 kJ + Pb5(PO4)3OH + H+ = 5 Pb+2 + 3 PO4-3 + H2O + log_k -62.79 + delta_h -0 kJ Plumbgummite - PbAl3(PO4)2(OH)5:H2O + 5H+ = Pb+2 + 3Al+3 + 2PO4-3 + 6H2O - log_k -32.79 - delta_h -0 kJ + PbAl3(PO4)2(OH)5:H2O + 5 H+ = Pb+2 + 3 Al+3 + 2 PO4-3 + 6 H2O + log_k -32.79 + delta_h -0 kJ Hinsdalite - PbAl3PO4SO4(OH)6 + 6H+ = Pb+2 + 3Al+3 + PO4-3 + SO4-2 + 6H2O - log_k -2.5 - delta_h -0 kJ + PbAl3PO4SO4(OH)6 + 6 H+ = Pb+2 + 3 Al+3 + PO4-3 + SO4-2 + 6 H2O + log_k -2.5 + delta_h -0 kJ Tsumebite - Pb2CuPO4(OH)3:3H2O + 3H+ = 2Pb+2 + Cu+2 + PO4-3 + 6H2O - log_k -9.79 - delta_h -0 kJ + Pb2CuPO4(OH)3:3H2O + 3 H+ = 2 Pb+2 + Cu+2 + PO4-3 + 6 H2O + log_k -9.79 + delta_h -0 kJ Zn3(PO4)2:4H2O - Zn3(PO4)2:4H2O = 3Zn+2 + 2PO4-3 + 4H2O - log_k -35.42 - delta_h -0 kJ + Zn3(PO4)2:4H2O = 3 Zn+2 + 2 PO4-3 + 4 H2O + log_k -35.42 + delta_h -0 kJ Cd3(PO4)2 - Cd3(PO4)2 = 3Cd+2 + 2PO4-3 - log_k -32.6 - delta_h -0 kJ + Cd3(PO4)2 = 3 Cd+2 + 2 PO4-3 + log_k -32.6 + delta_h -0 kJ Hg2HPO4 Hg2HPO4 = Hg2+2 + H+ + PO4-3 - log_k -24.775 - delta_h -0 kJ + log_k -24.775 + delta_h -0 kJ Cu3(PO4)2 - Cu3(PO4)2 = 3Cu+2 + 2PO4-3 - log_k -36.85 - delta_h -0 kJ + Cu3(PO4)2 = 3 Cu+2 + 2 PO4-3 + log_k -36.85 + delta_h -0 kJ Cu3(PO4)2:3H2O - Cu3(PO4)2:3H2O = 3Cu+2 + 2PO4-3 + 3H2O - log_k -35.12 - delta_h -0 kJ + Cu3(PO4)2:3H2O = 3 Cu+2 + 2 PO4-3 + 3 H2O + log_k -35.12 + delta_h -0 kJ Ag3PO4 - Ag3PO4 = 3Ag+ + PO4-3 - log_k -17.59 - delta_h -0 kJ + Ag3PO4 = 3 Ag+ + PO4-3 + log_k -17.59 + delta_h -0 kJ Ni3(PO4)2 - Ni3(PO4)2 = 3Ni+2 + 2PO4-3 - log_k -31.3 - delta_h -0 kJ + Ni3(PO4)2 = 3 Ni+2 + 2 PO4-3 + log_k -31.3 + delta_h -0 kJ CoHPO4 CoHPO4 = Co+2 + PO4-3 + H+ - log_k -19.0607 - delta_h -0 kJ + log_k -19.0607 + delta_h -0 kJ Co3(PO4)2 - Co3(PO4)2 = 3Co+2 + 2PO4-3 - log_k -34.6877 - delta_h -0 kJ + Co3(PO4)2 = 3 Co+2 + 2 PO4-3 + log_k -34.6877 + delta_h -0 kJ Vivianite - Fe3(PO4)2:8H2O = 3Fe+2 + 2PO4-3 + 8H2O - log_k -36 - delta_h -0 kJ + Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O + log_k -36 + delta_h -0 kJ Strengite - FePO4:2H2O = Fe+3 + PO4-3 + 2H2O - log_k -26.4 - delta_h -9.3601 kJ + FePO4:2H2O = Fe+3 + PO4-3 + 2 H2O + log_k -26.4 + delta_h -9.3601 kJ Mn3(PO4)2 - Mn3(PO4)2 = 3Mn+2 + 2PO4-3 - log_k -23.827 - delta_h 8.8701 kJ + Mn3(PO4)2 = 3 Mn+2 + 2 PO4-3 + log_k -23.827 + delta_h 8.8701 kJ MnHPO4 MnHPO4 = Mn+2 + PO4-3 + H+ - log_k -25.4 - delta_h -0 kJ + log_k -25.4 + delta_h -0 kJ (VO)3(PO4)2 - (VO)3(PO4)2 = 3VO+2 + 2PO4-3 - log_k -25.1 - delta_h -0 kJ + (VO)3(PO4)2 = 3 VO+2 + 2 PO4-3 + log_k -25.1 + delta_h -0 kJ Mg3(PO4)2 - Mg3(PO4)2 = 3Mg+2 + 2PO4-3 - log_k -23.28 - delta_h -0 kJ + Mg3(PO4)2 = 3 Mg+2 + 2 PO4-3 + log_k -23.28 + delta_h -0 kJ MgHPO4:3H2O - MgHPO4:3H2O = Mg+2 + H+ + PO4-3 + 3H2O - log_k -18.175 - delta_h -0 kJ + MgHPO4:3H2O = Mg+2 + H+ + PO4-3 + 3 H2O + log_k -18.175 + delta_h -0 kJ FCO3Apatite - Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316Ca+2 + 0.36Na+ + 0.144Mg+2 + 4.8PO4-3 + 1.2CO3-2 + 2.48F- - log_k -114.4 - delta_h 164.808 kJ + Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316 Ca+2 + 0.36 Na+ + 0.144 Mg+2 + 4.8 PO4-3 + 1.2 CO3-2 + 2.48 F- + log_k -114.4 + delta_h 164.808 kJ Hydroxylapatite - Ca5(PO4)3OH + H+ = 5Ca+2 + 3PO4-3 + H2O - log_k -44.333 - delta_h -0 kJ + Ca5(PO4)3OH + H+ = 5 Ca+2 + 3 PO4-3 + H2O + log_k -44.333 + delta_h -0 kJ CaHPO4:2H2O - CaHPO4:2H2O = Ca+2 + H+ + PO4-3 + 2H2O - log_k -18.995 - delta_h 23 kJ + CaHPO4:2H2O = Ca+2 + H+ + PO4-3 + 2 H2O + log_k -18.995 + delta_h 23 kJ CaHPO4 CaHPO4 = Ca+2 + H+ + PO4-3 - log_k -19.275 - delta_h 31 kJ + log_k -19.275 + delta_h 31 kJ Ca3(PO4)2(beta) - Ca3(PO4)2 = 3Ca+2 + 2PO4-3 - log_k -28.92 - delta_h 54 kJ + Ca3(PO4)2 = 3 Ca+2 + 2 PO4-3 + log_k -28.92 + delta_h 54 kJ Ca4H(PO4)3:3H2O - Ca4H(PO4)3:3H2O = 4Ca+2 + H+ + 3PO4-3 + 3H2O - log_k -47.08 - delta_h -0 kJ + Ca4H(PO4)3:3H2O = 4 Ca+2 + H+ + 3 PO4-3 + 3 H2O + log_k -47.08 + delta_h -0 kJ SrHPO4 SrHPO4 = Sr+2 + H+ + PO4-3 - log_k -19.295 - delta_h -0 kJ + log_k -19.295 + delta_h -0 kJ BaHPO4 BaHPO4 = Ba+2 + H+ + PO4-3 - log_k -19.775 - delta_h -0 kJ + log_k -19.775 + delta_h -0 kJ U(HPO4)2:4H2O - U(HPO4)2:4H2O = U+4 + 2PO4-3 + 2H+ + 4H2O - log_k -51.584 - delta_h 16.0666 kJ + U(HPO4)2:4H2O = U+4 + 2 PO4-3 + 2 H+ + 4 H2O + log_k -51.584 + delta_h 16.0666 kJ (UO2)3(PO4)2 - (UO2)3(PO4)2 = 3UO2+2 + 2PO4-3 - log_k -49.4 - delta_h 397.062 kJ + (UO2)3(PO4)2 = 3 UO2+2 + 2 PO4-3 + log_k -49.4 + delta_h 397.062 kJ UO2HPO4 UO2HPO4 = UO2+2 + H+ + PO4-3 - log_k -24.225 - delta_h -0 kJ + log_k -24.225 + delta_h -0 kJ Uramphite - (NH4)2(UO2)2(PO4)2 = 2UO2+2 + 2NH4+ + 2PO4-3 - log_k -51.749 - delta_h 40.5848 kJ + (NH4)2(UO2)2(PO4)2 = 2 UO2+2 + 2 NH4+ + 2 PO4-3 + log_k -51.749 + delta_h 40.5848 kJ Przhevalskite - Pb(UO2)2(PO4)2 = 2UO2+2 + Pb+2 + 2PO4-3 - log_k -44.365 - delta_h -46.024 kJ + Pb(UO2)2(PO4)2 = 2 UO2+2 + Pb+2 + 2 PO4-3 + log_k -44.365 + delta_h -46.024 kJ Torbernite - Cu(UO2)2(PO4)2 = 2UO2+2 + Cu+2 + 2PO4-3 - log_k -45.279 - delta_h -66.5256 kJ + Cu(UO2)2(PO4)2 = 2 UO2+2 + Cu+2 + 2 PO4-3 + log_k -45.279 + delta_h -66.5256 kJ Bassetite - Fe(UO2)2(PO4)2 = 2UO2+2 + Fe+2 + 2PO4-3 - log_k -44.485 - delta_h -83.2616 kJ + Fe(UO2)2(PO4)2 = 2 UO2+2 + Fe+2 + 2 PO4-3 + log_k -44.485 + delta_h -83.2616 kJ Saleeite - Mg(UO2)2(PO4)2 = 2UO2+2 + Mg+2 + 2PO4-3 - log_k -43.646 - delta_h -84.4331 kJ + Mg(UO2)2(PO4)2 = 2 UO2+2 + Mg+2 + 2 PO4-3 + log_k -43.646 + delta_h -84.4331 kJ Ningyoite - CaU(PO4)2:2H2O = U+4 + Ca+2 + 2PO4-3 + 2H2O - log_k -53.906 - delta_h -9.4977 kJ + CaU(PO4)2:2H2O = U+4 + Ca+2 + 2 PO4-3 + 2 H2O + log_k -53.906 + delta_h -9.4977 kJ H-Autunite - H2(UO2)2(PO4)2 = 2UO2+2 + 2H+ + 2PO4-3 - log_k -47.931 - delta_h -15.0624 kJ + H2(UO2)2(PO4)2 = 2 UO2+2 + 2 H+ + 2 PO4-3 + log_k -47.931 + delta_h -15.0624 kJ Autunite - Ca(UO2)2(PO4)2 = 2UO2+2 + Ca+2 + 2PO4-3 - log_k -43.927 - delta_h -59.9986 kJ + Ca(UO2)2(PO4)2 = 2 UO2+2 + Ca+2 + 2 PO4-3 + log_k -43.927 + delta_h -59.9986 kJ Sr-Autunite - Sr(UO2)2(PO4)2 = 2UO2+2 + Sr+2 + 2PO4-3 - log_k -44.457 - delta_h -54.6012 kJ + Sr(UO2)2(PO4)2 = 2 UO2+2 + Sr+2 + 2 PO4-3 + log_k -44.457 + delta_h -54.6012 kJ Na-Autunite - Na2(UO2)2(PO4)2 = 2UO2+2 + 2Na+ + 2PO4-3 - log_k -47.409 - delta_h -1.9246 kJ + Na2(UO2)2(PO4)2 = 2 UO2+2 + 2 Na+ + 2 PO4-3 + log_k -47.409 + delta_h -1.9246 kJ K-Autunite - K2(UO2)2(PO4)2 = 2UO2+2 + 2K+ + 2PO4-3 - log_k -48.244 - delta_h 24.5182 kJ + K2(UO2)2(PO4)2 = 2 UO2+2 + 2 K+ + 2 PO4-3 + log_k -48.244 + delta_h 24.5182 kJ Uranocircite - Ba(UO2)2(PO4)2 = 2UO2+2 + Ba+2 + 2PO4-3 - log_k -44.631 - delta_h -42.2584 kJ + Ba(UO2)2(PO4)2 = 2 UO2+2 + Ba+2 + 2 PO4-3 + log_k -44.631 + delta_h -42.2584 kJ Pb3(AsO4)2 - Pb3(AsO4)2 + 6H+ = 3Pb+2 + 2H3AsO4 - log_k 5.8 - delta_h -0 kJ + Pb3(AsO4)2 + 6 H+ = 3 Pb+2 + 2 H3AsO4 + log_k 5.8 + delta_h -0 kJ AlAsO4:2H2O - AlAsO4:2H2O + 3H+ = Al+3 + H3AsO4 + 2H2O - log_k 4.8 - delta_h -0 kJ + AlAsO4:2H2O + 3 H+ = Al+3 + H3AsO4 + 2 H2O + log_k 4.8 + delta_h -0 kJ Zn3(AsO4)2:2.5H2O - Zn3(AsO4)2:2.5H2O + 6H+ = 3Zn+2 + 2H3AsO4 + 2.5H2O - log_k 13.65 - delta_h -0 kJ + Zn3(AsO4)2:2.5H2O + 6 H+ = 3 Zn+2 + 2 H3AsO4 + 2.5 H2O + log_k 13.65 + delta_h -0 kJ Cu3(AsO4)2:2H2O - Cu3(AsO4)2:2H2O + 6H+ = 3Cu+2 + 2H3AsO4 + 2H2O - log_k 6.1 - delta_h -0 kJ + Cu3(AsO4)2:2H2O + 6 H+ = 3 Cu+2 + 2 H3AsO4 + 2 H2O + log_k 6.1 + delta_h -0 kJ Ag3AsO3 - Ag3AsO3 + 3H+ = 3Ag+ + H3AsO3 - log_k 2.1573 - delta_h -0 kJ + Ag3AsO3 + 3 H+ = 3 Ag+ + H3AsO3 + log_k 2.1573 + delta_h -0 kJ Ag3AsO4 - Ag3AsO4 + 3H+ = 3Ag+ + H3AsO4 - log_k -2.7867 - delta_h -0 kJ + Ag3AsO4 + 3 H+ = 3 Ag+ + H3AsO4 + log_k -2.7867 + delta_h -0 kJ Ni3(AsO4)2:8H2O - Ni3(AsO4)2:8H2O + 6H+ = 3Ni+2 + 2H3AsO4 + 8H2O - log_k 15.7 - delta_h -0 kJ + Ni3(AsO4)2:8H2O + 6 H+ = 3 Ni+2 + 2 H3AsO4 + 8 H2O + log_k 15.7 + delta_h -0 kJ Co3(AsO4)2 - Co3(AsO4)2 + 6H+ = 3Co+2 + 2H3AsO4 - log_k 13.0341 - delta_h -0 kJ + Co3(AsO4)2 + 6 H+ = 3 Co+2 + 2 H3AsO4 + log_k 13.0341 + delta_h -0 kJ FeAsO4:2H2O - FeAsO4:2H2O + 3H+ = Fe+3 + H3AsO4 + 2H2O - log_k 0.4 - delta_h -0 kJ + FeAsO4:2H2O + 3 H+ = Fe+3 + H3AsO4 + 2 H2O + log_k 0.4 + delta_h -0 kJ Mn3(AsO4)2:8H2O - Mn3(AsO4)2:8H2O + 6H+ = 3Mn+2 + 2H3AsO4 + 8H2O - log_k 12.5 - delta_h -0 kJ + Mn3(AsO4)2:8H2O + 6 H+ = 3 Mn+2 + 2 H3AsO4 + 8 H2O + log_k 12.5 + delta_h -0 kJ Ca3(AsO4)2:4H2O - Ca3(AsO4)2:4H2O + 6H+ = 3Ca+2 + 2H3AsO4 + 4H2O - log_k 22.3 - delta_h -0 kJ + Ca3(AsO4)2:4H2O + 6 H+ = 3 Ca+2 + 2 H3AsO4 + 4 H2O + log_k 22.3 + delta_h -0 kJ Ba3(AsO4)2 - Ba3(AsO4)2 + 6H+ = 3Ba+2 + 2H3AsO4 - log_k -8.91 - delta_h 11.0458 kJ + Ba3(AsO4)2 + 6 H+ = 3 Ba+2 + 2 H3AsO4 + log_k -8.91 + delta_h 11.0458 kJ #NH4VO3 # NH4VO3 + 2H+ = 2VO2+ + H2O # log_k 3.8 # delta_h 30 kJ Pb3(VO4)2 - Pb3(VO4)2 + 8H+ = 3Pb+2 + 2VO2+ + 4H2O - log_k 6.14 - delta_h -72.6342 kJ + Pb3(VO4)2 + 8 H+ = 3 Pb+2 + 2 VO2+ + 4 H2O + log_k 6.14 + delta_h -72.6342 kJ Pb2V2O7 - Pb2V2O7 + 6H+ = 2Pb+2 + 2VO2+ + 3H2O - log_k -1.9 - delta_h -26.945 kJ + Pb2V2O7 + 6 H+ = 2 Pb+2 + 2 VO2+ + 3 H2O + log_k -1.9 + delta_h -26.945 kJ AgVO3 - AgVO3 + 2H+ = Ag+ + VO2+ + H2O - log_k 0.77 - delta_h -0 kJ + AgVO3 + 2 H+ = Ag+ + VO2+ + H2O + log_k 0.77 + delta_h -0 kJ Ag2HVO4 - Ag2HVO4 + 3H+ = 2Ag+ + VO2+ + 2H2O - log_k 1.48 - delta_h -0 kJ + Ag2HVO4 + 3 H+ = 2 Ag+ + VO2+ + 2 H2O + log_k 1.48 + delta_h -0 kJ Ag3H2VO5 - Ag3H2VO5 + 4H+ = 3Ag+ + VO2+ + 3H2O - log_k 5.18 - delta_h -0 kJ + Ag3H2VO5 + 4 H+ = 3 Ag+ + VO2+ + 3 H2O + log_k 5.18 + delta_h -0 kJ Fe(VO3)2 - Fe(VO3)2 + 4H+ = Fe+2 + 2VO2+ + 2H2O - log_k -3.72 - delta_h -61.6722 kJ + Fe(VO3)2 + 4 H+ = Fe+2 + 2 VO2+ + 2 H2O + log_k -3.72 + delta_h -61.6722 kJ Mn(VO3)2 - Mn(VO3)2 + 4H+ = Mn+2 + 2VO2+ + 2H2O - log_k 4.9 - delta_h -92.4664 kJ + Mn(VO3)2 + 4 H+ = Mn+2 + 2 VO2+ + 2 H2O + log_k 4.9 + delta_h -92.4664 kJ Mg(VO3)2 - Mg(VO3)2 + 4H+ = Mg+2 + 2VO2+ + 2H2O - log_k 11.28 - delta_h -136.649 kJ + Mg(VO3)2 + 4 H+ = Mg+2 + 2 VO2+ + 2 H2O + log_k 11.28 + delta_h -136.649 kJ Mg2V2O7 - Mg2V2O7 + 6H+ = 2Mg+2 + 2VO2+ + 3H2O - log_k 26.36 - delta_h -255.224 kJ + Mg2V2O7 + 6 H+ = 2 Mg+2 + 2 VO2+ + 3 H2O + log_k 26.36 + delta_h -255.224 kJ Carnotite - KUO2VO4 + 4H+ = K+ + UO2+2 + VO2+ + 2H2O - log_k 0.23 - delta_h -36.4008 kJ + KUO2VO4 + 4 H+ = K+ + UO2+2 + VO2+ + 2 H2O + log_k 0.23 + delta_h -36.4008 kJ Tyuyamunite - Ca(UO2)2(VO4)2 + 8H+ = Ca+2 + 2UO2+2 + 2VO2+ + 4H2O - log_k 4.08 - delta_h -153.134 kJ + Ca(UO2)2(VO4)2 + 8 H+ = Ca+2 + 2 UO2+2 + 2 VO2+ + 4 H2O + log_k 4.08 + delta_h -153.134 kJ Ca(VO3)2 - Ca(VO3)2 + 4H+ = Ca+2 + 2VO2+ + 2H2O - log_k 5.66 - delta_h -84.7678 kJ + Ca(VO3)2 + 4 H+ = Ca+2 + 2 VO2+ + 2 H2O + log_k 5.66 + delta_h -84.7678 kJ Ca3(VO4)2 - Ca3(VO4)2 + 8H+ = 3Ca+2 + 2VO2+ + 4H2O - log_k 38.96 - delta_h -293.466 kJ + Ca3(VO4)2 + 8 H+ = 3 Ca+2 + 2 VO2+ + 4 H2O + log_k 38.96 + delta_h -293.466 kJ Ca2V2O7 - Ca2V2O7 + 6H+ = 2Ca+2 + 2VO2+ + 3H2O - log_k 17.5 - delta_h -159.494 kJ + Ca2V2O7 + 6 H+ = 2 Ca+2 + 2 VO2+ + 3 H2O + log_k 17.5 + delta_h -159.494 kJ Ca3(VO4)2:4H2O - Ca3(VO4)2:4H2O + 8H+ = 3Ca+2 + 2VO2+ + 8H2O - log_k 39.86 - delta_h -0 kJ + Ca3(VO4)2:4H2O + 8 H+ = 3 Ca+2 + 2 VO2+ + 8 H2O + log_k 39.86 + delta_h -0 kJ Ca2V2O7:2H2O - Ca2V2O7:2H2O + 6H+ = 2Ca+2 + 2VO2+ + 5H2O - log_k 21.552 - delta_h -0 kJ + Ca2V2O7:2H2O + 6 H+ = 2 Ca+2 + 2 VO2+ + 5 H2O + log_k 21.552 + delta_h -0 kJ Ba3(VO4)2:4H2O - Ba3(VO4)2:4H2O + 8H+ = 3Ba+2 + 2VO2+ + 8H2O - log_k 32.94 - delta_h -0 kJ + Ba3(VO4)2:4H2O + 8 H+ = 3 Ba+2 + 2 VO2+ + 8 H2O + log_k 32.94 + delta_h -0 kJ Ba2V2O7:2H2O - Ba2V2O7:2H2O + 6H+ = 2Ba+2 + 2VO2+ + 5H2O - log_k 15.872 - delta_h -0 kJ + Ba2V2O7:2H2O + 6 H+ = 2 Ba+2 + 2 VO2+ + 5 H2O + log_k 15.872 + delta_h -0 kJ NaVO3 - NaVO3 + 2H+ = Na+ + VO2+ + H2O - log_k 3.8582 - delta_h -30.1799 kJ + NaVO3 + 2 H+ = Na+ + VO2+ + H2O + log_k 3.8582 + delta_h -30.1799 kJ Na3VO4 - Na3VO4 + 4H+ = 3Na+ + VO2+ + 2H2O - log_k 36.6812 - delta_h -184.61 kJ + Na3VO4 + 4 H+ = 3 Na+ + VO2+ + 2 H2O + log_k 36.6812 + delta_h -184.61 kJ Na4V2O7 - Na4V2O7 + 6H+ = 4Na+ + 2VO2+ + 3H2O - log_k 37.4 - delta_h -201.083 kJ + Na4V2O7 + 6 H+ = 4 Na+ + 2 VO2+ + 3 H2O + log_k 37.4 + delta_h -201.083 kJ Halloysite - Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O - log_k 9.5749 - delta_h -181.43 kJ + Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O + log_k 9.5749 + delta_h -181.43 kJ Kaolinite - Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O - log_k 7.435 - delta_h -148 kJ + Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O + log_k 7.435 + delta_h -148 kJ Greenalite - Fe3Si2O5(OH)4 + 6H+ = 3Fe+2 + 2H4SiO4 + H2O - log_k 20.81 - delta_h -0 kJ + Fe3Si2O5(OH)4 + 6 H+ = 3 Fe+2 + 2 H4SiO4 + H2O + log_k 20.81 + delta_h -0 kJ Chrysotile - Mg3Si2O5(OH)4 + 6H+ = 3Mg+2 + 2H4SiO4 + H2O - log_k 32.2 - delta_h -196 kJ + Mg3Si2O5(OH)4 + 6 H+ = 3 Mg+2 + 2 H4SiO4 + H2O + log_k 32.2 + delta_h -196 kJ Sepiolite - Mg2Si3O7.5OH:3H2O + 4H+ + 0.5H2O = 2Mg+2 + 3H4SiO4 - log_k 15.76 - delta_h -114.089 kJ + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 + log_k 15.76 + delta_h -114.089 kJ Sepiolite(A) - Mg2Si3O7.5OH:3H2O + 0.5H2O + 4H+ = 2Mg+2 + 3H4SiO4 - log_k 18.78 - delta_h -0 kJ + Mg2Si3O7.5OH:3H2O + 0.5 H2O + 4 H+ = 2 Mg+2 + 3 H4SiO4 + log_k 18.78 + delta_h -0 kJ PHASES O2(g) - O2 + 4H+ + 4e- = 2H2O - log_k 83.0894 - delta_h -571.66 kJ + O2 + 4 H+ + 4 e- = 2 H2O + log_k 83.0894 + delta_h -571.66 kJ CH4(g) - CH4 + 3H2O = CO3-2 + 8e- + 10H+ - log_k -41.0452 - delta_h 257.133 kJ + CH4 + 3 H2O = CO3-2 + 8 e- + 10 H+ + log_k -41.0452 + delta_h 257.133 kJ CO2(g) - CO2 + H2O = 2H+ + CO3-2 - log_k -18.147 - delta_h 4.06 kJ + CO2 + H2O = 2 H+ + CO3-2 + log_k -18.147 + delta_h 4.06 kJ H2S(g) H2S = H+ + HS- - log_k -8.01 - delta_h -0 kJ + log_k -8.01 + delta_h -0 kJ H2Se(g) H2Se = HSe- + H+ - log_k -4.96 - delta_h -15.3 kJ + log_k -4.96 + delta_h -15.3 kJ Hg(g) - Hg = 0.5Hg2+2 + e- - log_k -7.8733 - delta_h 22.055 kJ + Hg = 0.5 Hg2+2 + e- + log_k -7.8733 + delta_h 22.055 kJ Hg2(g) - Hg2 = Hg2+2 + 2e- - log_k -14.9554 - delta_h 58.07 kJ + Hg2 = Hg2+2 + 2 e- + log_k -14.9554 + delta_h 58.07 kJ Hg(CH3)2(g) - Hg(CH3)2 + 8H2O = Hg(OH)2 + 2CO3-2 + 16e- + 20H+ - log_k -73.7066 - delta_h 481.99 kJ + Hg(CH3)2 + 8 H2O = Hg(OH)2 + 2 CO3-2 + 16 e- + 20 H+ + log_k -73.7066 + delta_h 481.99 kJ HgF(g) - HgF = 0.5Hg2+2 + F- - log_k 32.6756 - delta_h -254.844 kJ + HgF = 0.5 Hg2+2 + F- + log_k 32.6756 + delta_h -254.844 kJ HgF2(g) - HgF2 + 2H2O = Hg(OH)2 + 2F- + 2H+ - log_k 12.5652 - delta_h -165.186 kJ + HgF2 + 2 H2O = Hg(OH)2 + 2 F- + 2 H+ + log_k 12.5652 + delta_h -165.186 kJ HgCl(g) - HgCl = 0.5Hg2+2 + Cl- - log_k 19.4966 - delta_h -162.095 kJ + HgCl = 0.5 Hg2+2 + Cl- + log_k 19.4966 + delta_h -162.095 kJ HgBr(g) - HgBr = 0.5Hg2+2 + Br- - log_k 16.7566 - delta_h -142.157 kJ + HgBr = 0.5 Hg2+2 + Br- + log_k 16.7566 + delta_h -142.157 kJ HgBr2(g) - HgBr2 + 2H2O = Hg(OH)2 + 2Br- + 2H+ - log_k -18.3881 - delta_h 54.494 kJ + HgBr2 + 2 H2O = Hg(OH)2 + 2 Br- + 2 H+ + log_k -18.3881 + delta_h 54.494 kJ HgI(g) - HgI = 0.5Hg2+2 + I- - log_k 11.3322 - delta_h -106.815 kJ + HgI = 0.5 Hg2+2 + I- + log_k 11.3322 + delta_h -106.815 kJ HgI2(g) - HgI2 + 2H2O = Hg(OH)2 + 2I- + 2H+ - log_k -27.2259 - delta_h 114.429 kJ + HgI2 + 2 H2O = Hg(OH)2 + 2 I- + 2 H+ + log_k -27.2259 + delta_h 114.429 kJ SURFACE_MASTER_SPECIES - Hfo_s Hfo_sOH - Hfo_w Hfo_wOH + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH SURFACE_SPECIES -Hfo_wOH = Hfo_wOH - log_k 0.0 -Hfo_sOH = Hfo_sOH - log_k 0.0 +Hfo_wOH = Hfo_wOH + log_k 0 +Hfo_sOH = Hfo_sOH + log_k 0 Hfo_sOH + H+ = Hfo_sOH2+ - log_k 7.29 - delta_h 0 kJ + log_k 7.29 + delta_h 0 kJ # Id: 8113302 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH = Hfo_sO- + H+ - log_k -8.93 - delta_h 0 kJ + log_k -8.93 + delta_h 0 kJ # Id: 8113301 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + H+ = Hfo_wOH2+ - log_k 7.29 - delta_h 0 kJ + log_k 7.29 + delta_h 0 kJ # Id: 8123302 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH = Hfo_wO- + H+ - log_k -8.93 - delta_h 0 kJ + log_k -8.93 + delta_h 0 kJ # Id: 8123301 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + Ba+2 = Hfo_sOHBa+2 - log_k 5.46 - delta_h 0 kJ + log_k 5.46 + delta_h 0 kJ # Id: 8111000 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ - log_k -7.2 - delta_h 0 kJ + log_k -7.2 + delta_h 0 kJ # Id: 8121000 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + Ca+2 = Hfo_sOHCa+2 - log_k 4.97 - delta_h 0 kJ + log_k 4.97 + delta_h 0 kJ # Id: 8111500 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ - log_k -5.85 - delta_h 0 kJ + log_k -5.85 + delta_h 0 kJ # Id: 8121500 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+ - log_k -4.6 - delta_h 0 kJ + log_k -4.6 + delta_h 0 kJ # Id: 8124600 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + Ag+ = Hfo_sOAg + H+ - log_k -1.72 - delta_h 0 kJ + log_k -1.72 + delta_h 0 kJ # Id: 8110200 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + Ag+ = Hfo_wOAg + H+ - log_k -5.3 - delta_h 0 kJ + log_k -5.3 + delta_h 0 kJ # Id: 8120200 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + Ni+2 = Hfo_sONi+ + H+ - log_k 0.37 - delta_h 0 kJ + log_k 0.37 + delta_h 0 kJ # Id: 8115400 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + Ni+2 = Hfo_wONi+ + H+ - log_k -2.5 - delta_h 0 kJ + log_k -2.5 + delta_h 0 kJ # Id: 8125400 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ - log_k 0.47 - delta_h 0 kJ + log_k 0.47 + delta_h 0 kJ # Id: 8111600 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ - log_k -2.9 - delta_h 0 kJ + log_k -2.9 + delta_h 0 kJ # Id: 8121600 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + Co+2 = Hfo_sOCo+ + H+ - log_k -0.46 - delta_h 0 kJ + log_k -0.46 + delta_h 0 kJ # Id: 8112000 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + Co+2 = Hfo_wOCo+ + H+ - log_k -3.01 - delta_h 0 kJ + log_k -3.01 + delta_h 0 kJ # Id: 8122000 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ - log_k 0.99 - delta_h 0 kJ + log_k 0.99 + delta_h 0 kJ # Id: 8119500 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ - log_k -1.99 - delta_h 0 kJ + log_k -1.99 + delta_h 0 kJ # Id: 8129500 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ - log_k 2.89 - delta_h 0 kJ + log_k 2.89 + delta_h 0 kJ # Id: 8112310 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ - log_k 0.6 - delta_h 0 kJ + log_k 0.6 + delta_h 0 kJ # Id: 8123100 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ - log_k 4.65 - delta_h 0 kJ + log_k 4.65 + delta_h 0 kJ # Id: 8116000 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ - log_k 0.3 - delta_h 0 kJ + log_k 0.3 + delta_h 0 kJ # Id: 8126000 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + Be+2 = Hfo_sOBe+ + H+ - log_k 5.7 - delta_h 0 kJ + log_k 5.7 + delta_h 0 kJ # Id: 8111100 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + Be+2 = Hfo_wOBe+ + H+ - log_k 3.3 - delta_h 0 kJ + log_k 3.3 + delta_h 0 kJ # Id: 8121100 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: -Hfo_sOH + Hg(OH)2 + H+ = Hfo_sOHg+ + 2H2O - log_k 13.95 - delta_h 0 kJ +Hfo_sOH + Hg(OH)2 + H+ = Hfo_sOHg+ + 2 H2O + log_k 13.95 + delta_h 0 kJ # Id: 8113610 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: -Hfo_wOH + Hg(OH)2 + H+ = Hfo_wOHg+ + 2H2O - log_k 12.64 - delta_h 0 kJ +Hfo_wOH + Hg(OH)2 + H+ = Hfo_wOHg+ + 2 H2O + log_k 12.64 + delta_h 0 kJ # Id: 8123610 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: -Hfo_sOH + Sn(OH)2 + H+ = Hfo_sOSn+ + 2H2O - log_k 15.1 - delta_h 0 kJ +Hfo_sOH + Sn(OH)2 + H+ = Hfo_sOSn+ + 2 H2O + log_k 15.1 + delta_h 0 kJ # Id: 8117900 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: -Hfo_wOH + Sn(OH)2 + H+ = Hfo_wOSn+ + 2H2O - log_k 13 - delta_h 0 kJ +Hfo_wOH + Sn(OH)2 + H+ = Hfo_wOSn+ + 2 H2O + log_k 13 + delta_h 0 kJ # Id: 8127900 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + Cr(OH)2+ = Hfo_sOCrOH+ + H2O - log_k 11.63 - delta_h 0 kJ + log_k 11.63 + delta_h 0 kJ # Id: 8112110 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + H3AsO3 = Hfo_sH2AsO3 + H2O - log_k 5.41 - delta_h 0 kJ + log_k 5.41 + delta_h 0 kJ # Id: 8110600 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + H3AsO3 = Hfo_wH2AsO3 + H2O - log_k 5.41 - delta_h 0 kJ + log_k 5.41 + delta_h 0 kJ # Id: 8120600 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + H3BO3 = Hfo_sH2BO3 + H2O - log_k 0.62 - delta_h 0 kJ + log_k 0.62 + delta_h 0 kJ # Id: 8110900 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O - log_k 0.62 - delta_h 0 kJ + log_k 0.62 + delta_h 0 kJ # Id: 8120900 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: -Hfo_sOH + PO4-3 + 3H+ = Hfo_sH2PO4 + H2O - log_k 31.29 - delta_h 0 kJ +Hfo_sOH + PO4-3 + 3 H+ = Hfo_sH2PO4 + H2O + log_k 31.29 + delta_h 0 kJ # Id: 8115800 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: -Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O - log_k 31.29 - delta_h 0 kJ +Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O + log_k 31.29 + delta_h 0 kJ # Id: 8125800 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: -Hfo_sOH + PO4-3 + 2H+ = Hfo_sHPO4- + H2O - log_k 25.39 - delta_h 0 kJ +Hfo_sOH + PO4-3 + 2 H+ = Hfo_sHPO4- + H2O + log_k 25.39 + delta_h 0 kJ # Id: 8115801 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: -Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O - log_k 25.39 - delta_h 0 kJ +Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O + log_k 25.39 + delta_h 0 kJ # Id: 8125801 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + PO4-3 + H+ = Hfo_sPO4-2 + H2O - log_k 17.72 - delta_h 0 kJ + log_k 17.72 + delta_h 0 kJ # Id: 8115802 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O - log_k 17.72 - delta_h 0 kJ + log_k 17.72 + delta_h 0 kJ # Id: 8125802 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + H3AsO4 = Hfo_sH2AsO4 + H2O - log_k 8.61 - delta_h 0 kJ + log_k 8.61 + delta_h 0 kJ # Id: 8110610 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + H3AsO4 = Hfo_wH2AsO4 + H2O - log_k 8.61 - delta_h 0 kJ + log_k 8.61 + delta_h 0 kJ # Id: 8120610 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + H3AsO4 = Hfo_sHAsO4- + H2O + H+ - log_k 2.81 - delta_h 0 kJ + log_k 2.81 + delta_h 0 kJ # Id: 8110611 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + H3AsO4 = Hfo_wHAsO4- + H2O + H+ - log_k 2.81 - delta_h 0 kJ + log_k 2.81 + delta_h 0 kJ # Id: 8120611 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: -Hfo_sOH + H3AsO4 = Hfo_sOHAsO4-3 + 3H+ - log_k -10.12 - delta_h 0 kJ +Hfo_sOH + H3AsO4 = Hfo_sOHAsO4-3 + 3 H+ + log_k -10.12 + delta_h 0 kJ # Id: 8110613 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: -Hfo_wOH + H3AsO4 = Hfo_wOHAsO4-3 + 3H+ - log_k -10.12 - delta_h 0 kJ +Hfo_wOH + H3AsO4 = Hfo_wOHAsO4-3 + 3 H+ + log_k -10.12 + delta_h 0 kJ # Id: 8120613 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: -Hfo_sOH + VO2+ + 2H2O = Hfo_sOHVO4-3 + 4H+ - log_k -16.63 - delta_h 0 kJ +Hfo_sOH + VO2+ + 2 H2O = Hfo_sOHVO4-3 + 4 H+ + log_k -16.63 + delta_h 0 kJ # Id: 8119031 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: -Hfo_wOH + VO2+ + 2H2O = Hfo_wOHVO4-3 + 4H+ - log_k -16.63 - delta_h 0 kJ +Hfo_wOH + VO2+ + 2 H2O = Hfo_wOHVO4-3 + 4 H+ + log_k -16.63 + delta_h 0 kJ # Id: 8129031 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + SO4-2 + H+ = Hfo_sSO4- + H2O - log_k 7.78 - delta_h 0 kJ + log_k 7.78 + delta_h 0 kJ # Id: 8117320 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O - log_k 7.78 - delta_h 0 kJ + log_k 7.78 + delta_h 0 kJ # Id: 8127320 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + SO4-2 = Hfo_sOHSO4-2 - log_k 0.79 - delta_h 0 kJ + log_k 0.79 + delta_h 0 kJ # Id: 8117321 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 - log_k 0.79 - delta_h 0 kJ + log_k 0.79 + delta_h 0 kJ # Id: 8127321 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + HSeO3- = Hfo_sSeO3- + H2O - log_k 4.29 - delta_h 0 kJ + log_k 4.29 + delta_h 0 kJ # Id: 8117610 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + HSeO3- = Hfo_wSeO3- + H2O - log_k 4.29 - delta_h 0 kJ + log_k 4.29 + delta_h 0 kJ # Id: 8127610 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + HSeO3- = Hfo_sOHSeO3-2 + H+ - log_k -3.23 - delta_h 0 kJ + log_k -3.23 + delta_h 0 kJ # Id: 8117611 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + HSeO3- = Hfo_wOHSeO3-2 + H+ - log_k -3.23 - delta_h 0 kJ + log_k -3.23 + delta_h 0 kJ # Id: 8127611 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + SeO4-2 + H+ = Hfo_sSeO4- + H2O - log_k 7.73 - delta_h 0 kJ + log_k 7.73 + delta_h 0 kJ # Id: 8117620 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + SeO4-2 + H+ = Hfo_wSeO4- + H2O - log_k 7.73 - delta_h 0 kJ + log_k 7.73 + delta_h 0 kJ # Id: 8127620 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + SeO4-2 = Hfo_sOHSeO4-2 - log_k 0.8 - delta_h 0 kJ + log_k 0.8 + delta_h 0 kJ # Id: 8117621 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + SeO4-2 = Hfo_wOHSeO4-2 - log_k 0.8 - delta_h 0 kJ + log_k 0.8 + delta_h 0 kJ # Id: 8127621 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + CrO4-2 + H+ = Hfo_sCrO4- + H2O - log_k 10.85 - delta_h 0 kJ + log_k 10.85 + delta_h 0 kJ # Id: 8112120 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + CrO4-2 + H+ = Hfo_wCrO4- + H2O - log_k 10.85 - delta_h 0 kJ + log_k 10.85 + delta_h 0 kJ # Id: 8122120 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + CrO4-2 = Hfo_sOHCrO4-2 - log_k 3.9 - delta_h 0 kJ + log_k 3.9 + delta_h 0 kJ # Id: 8112121 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + CrO4-2 = Hfo_wOHCrO4-2 - log_k 3.9 - delta_h 0 kJ + log_k 3.9 + delta_h 0 kJ # Id: 8122121 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + MoO4-2 + H+ = Hfo_sMoO4- + H2O - log_k 9.5 - delta_h 0 kJ + log_k 9.5 + delta_h 0 kJ # Id: 8114800 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + MoO4-2 + H+ = Hfo_wMoO4- + H2O - log_k 9.5 - delta_h 0 kJ + log_k 9.5 + delta_h 0 kJ # Id: 8124800 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + MoO4-2 = Hfo_sOHMoO4-2 - log_k 2.4 - delta_h 0 kJ + log_k 2.4 + delta_h 0 kJ # Id: 8114801 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + MoO4-2 = Hfo_wOHMoO4-2 - log_k 2.4 - delta_h 0 kJ + log_k 2.4 + delta_h 0 kJ # Id: 8124801 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: -Hfo_sOH + Sb(OH)6- + H+ = Hfo_sSbO(OH)4 + 2H2O - log_k 8.4 - delta_h 0 kJ +Hfo_sOH + Sb(OH)6- + H+ = Hfo_sSbO(OH)4 + 2 H2O + log_k 8.4 + delta_h 0 kJ # Id: 8117410 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: -Hfo_wOH + Sb(OH)6- + H+ = Hfo_wSbO(OH)4 + 2H2O - log_k 8.4 - delta_h 0 kJ +Hfo_wOH + Sb(OH)6- + H+ = Hfo_wSbO(OH)4 + 2 H2O + log_k 8.4 + delta_h 0 kJ # Id: 8127410 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + Sb(OH)6- = Hfo_sOHSbO(OH)4- + H2O - log_k 1.3 - delta_h 0 kJ + log_k 1.3 + delta_h 0 kJ # Id: 8117411 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + Sb(OH)6- = Hfo_wOHSbO(OH)4- + H2O - log_k 1.3 - delta_h 0 kJ + log_k 1.3 + delta_h 0 kJ # Id: 8127411 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + Cyanide- + H+ = Hfo_sCyanide + H2O - log_k 13 - delta_h 0 kJ + log_k 13 + delta_h 0 kJ # Id: 8111430 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + Cyanide- + H+ = Hfo_wCyanide + H2O - log_k 13 - delta_h 0 kJ + log_k 13 + delta_h 0 kJ # Id: 8121430 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_sOH + Cyanide- = Hfo_sOHCyanide- - log_k 5.7 - delta_h 0 kJ + log_k 5.7 + delta_h 0 kJ # Id: 8111431 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: Hfo_wOH + Cyanide- = Hfo_wOHCyanide- - log_k 5.7 - delta_h 0 kJ + log_k 5.7 + delta_h 0 kJ # Id: 8121431 - # log K source: - # Delta H source: + # log K source: + # Delta H source: #T and ionic strength: END diff --git a/phreeqc.dat b/phreeqc.dat index 6bfc87cd..5fe91c4a 100644 --- a/phreeqc.dat +++ b/phreeqc.dat @@ -1,69 +1,73 @@ +# File 1 = C:\GitPrograms\phreeqc3-1\database\phreeqc.dat, 07/05/2024 14:37, 1961 lines, 56151 bytes, md5=996b3d979d94f4baeb9d27addf2b91a4 +# Created 17 May 2024 14:30:43 +# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "phreeqc.dat" + # PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on: # diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. # Details are given at the end of this file. SOLUTION_MASTER_SPECIES # -#element species alk gfw_formula element_gfw +#element species alk gfw_formula element_gfw # -H H+ -1.0 H 1.008 -H(0) H2 0 H -H(1) H+ -1.0 H -E e- 0 0 0 -O H2O 0 O 16.0 -O(0) O2 0 O -O(-2) H2O 0 0 -Ca Ca+2 0 Ca 40.08 -Mg Mg+2 0 Mg 24.312 -Na Na+ 0 Na 22.9898 -K K+ 0 K 39.102 -Fe Fe+2 0 Fe 55.847 -Fe(+2) Fe+2 0 Fe -Fe(+3) Fe+3 -2.0 Fe -Mn Mn+2 0 Mn 54.938 -Mn(+2) Mn+2 0 Mn -Mn(+3) Mn+3 0 Mn -Al Al+3 0 Al 26.9815 -Ba Ba+2 0 Ba 137.34 -Sr Sr+2 0 Sr 87.62 -Si H4SiO4 0 SiO2 28.0843 -Cl Cl- 0 Cl 35.453 -C CO3-2 2.0 HCO3 12.0111 -C(+4) CO3-2 2.0 HCO3 -C(-4) CH4 0 CH4 -Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05 -S SO4-2 0 SO4 32.064 -S(6) SO4-2 0 SO4 -S(-2) HS- 1.0 S -N NO3- 0 N 14.0067 -N(+5) NO3- 0 N -N(+3) NO2- 0 N -N(0) N2 0 N -N(-3) NH4+ 0 N 14.0067 -#Amm AmmH+ 0 AmmH 17.031 -B H3BO3 0 B 10.81 -P PO4-3 2.0 P 30.9738 -F F- 0 F 18.9984 -Li Li+ 0 Li 6.939 -Br Br- 0 Br 79.904 -Zn Zn+2 0 Zn 65.37 -Cd Cd+2 0 Cd 112.4 -Pb Pb+2 0 Pb 207.19 -Cu Cu+2 0 Cu 63.546 -Cu(+2) Cu+2 0 Cu -Cu(+1) Cu+1 0 Cu -# redox-uncoupled gases -Hdg Hdg 0 Hdg 2.016 # H2 gas -Oxg Oxg 0 Oxg 32 # O2 gas -Mtg Mtg 0 Mtg 16.032 # CH4 gas -Sg H2Sg 0.0 H2Sg 32.064 # H2S gas -Ntg Ntg 0 Ntg 28.0134 # N2 gas +H H+ -1 H 1.008 +H(0) H2 0 H +H(1) H+ -1 H +E e- 1 0 0 +O H2O 0 O 16 +O(0) O2 0 O +O(-2) H2O 0 0 +Ca Ca+2 0 Ca 40.08 +Mg Mg+2 0 Mg 24.312 +Na Na+ 0 Na 22.9898 +K K+ 0 K 39.102 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe +Fe(+3) Fe+3 -2 Fe +Mn Mn+2 0 Mn 54.938 +Mn(+2) Mn+2 0 Mn +Mn(+3) Mn+3 0 Mn +Al Al+3 0 Al 26.9815 +Ba Ba+2 0 Ba 137.34 +Sr Sr+2 0 Sr 87.62 +Si H4SiO4 0 SiO2 28.0843 +Cl Cl- 0 Cl 35.453 +C CO3-2 2 HCO3 12.0111 +C(+4) CO3-2 2 HCO3 +C(-4) CH4 0 CH4 +Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05 +S SO4-2 0 SO4 32.064 +S(6) SO4-2 0 SO4 +S(-2) HS- 1 S +N NO3- 0 N 14.0067 +N(+5) NO3- 0 N +N(+3) NO2- 0 N +N(0) N2 0 N +N(-3) NH4+ 0 N 14.0067 +#Amm AmmH+ 0 AmmH 17.031 +B H3BO3 0 B 10.81 +P PO4-3 2 P 30.9738 +F F- 0 F 18.9984 +Li Li+ 0 Li 6.939 +Br Br- 0 Br 79.904 +Zn Zn+2 0 Zn 65.37 +Cd Cd+2 0 Cd 112.4 +Pb Pb+2 0 Pb 207.19 +Cu Cu+2 0 Cu 63.546 +Cu(+2) Cu+2 0 Cu +Cu(+1) Cu+1 0 Cu +# redox-uncoupled gases +Hdg Hdg 0 Hdg 2.016 # H2 gas +Oxg Oxg 0 Oxg 32 # O2 gas +Mtg Mtg 0 Mtg 16.032 # CH4 gas +Sg H2Sg 0 H2Sg 32.064 # H2S gas +Ntg Ntg 0 Ntg 28.0134 # N2 gas SOLUTION_SPECIES H+ = H+ - -gamma 9.0 0 - -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 # for viscosity parameters see ref. 4 - -dw 9.31e-9 838 16.315 0 2.376 24.01 0 + -gamma 9 0 + -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4 + -dw 9.31e-9 838 16.315 0 2.376 24.01 0 # Dw(25 C) dw_T a a2 visc a3 a_v_dif # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif @@ -76,243 +80,243 @@ H+ = H+ # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT. e- = e- H2O = H2O - -dw 2.299e-9 -254 + -dw 2.299e-9 -254 # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence Li+ = Li+ - -gamma 6.0 0 # The apparent volume parameters are defined in ref. 1 & 2 - -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138 - -viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl - -dw 1.03e-9 -14 4.03 0.8341 1.679 + -gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2 + -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138 + -viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl + -dw 1.03e-9 -14 4.03 0.8341 1.679 Na+ = Na+ - -gamma 4.0 0.075 - -gamma 4.08 0.082 # halite solubility - -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 + -gamma 4 0.075 + -gamma 4.08 0.082 # halite solubility + -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 # for densities (rho) when I > 3. - -viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062 - -dw 1.33e-9 75 3.627 0 0.7037 + -viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062 + -dw 1.33e-9 75 3.627 0 0.7037 K+ = K+ - -gamma 3.5 0.015 - -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 - -viscosity 0.116 -0.191 1.52e-2 1.40e-2 2.59e-2 0.9028 - -dw 1.96e-9 254 3.484 0 0.1964 + -gamma 3.5 0.015 + -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 + -viscosity 0.116 -0.191 1.52e-2 1.4e-2 2.59e-2 0.9028 + -dw 1.96e-9 254 3.484 0 0.1964 Mg+2 = Mg+2 - -gamma 5.5 0.20 - -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 - -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 - -dw 0.705e-9 -4 5.569 0 1.047 + -gamma 5.5 0.2 + -Vm -1.41 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 + -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 + -dw 0.705e-9 -4 5.569 0 1.047 Ca+2 = Ca+2 - -gamma 5.0 0.1650 - -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 - -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.30 # ref. 4, CaCl2 < 6 M - -dw 0.792e-9 34 5.411 0 1.046 + -gamma 5 0.165 + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1 + -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.3 # ref. 4, CaCl2 < 6 M + -dw 0.792e-9 34 5.411 0 1.046 Sr+2 = Sr+2 - -gamma 5.260 0.121 - -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 - -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 - -dw 0.794e-9 160 0.680 0.767 1e-9 0.912 + -gamma 5.26 0.121 + -Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97 + -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 + -dw 0.794e-9 160 0.68 0.767 1e-9 0.912 Ba+2 = Ba+2 - -gamma 5.0 0 - -gamma 4.0 0.153 # Barite solubility - -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 - -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768 - -dw 0.848e-9 174 10.53 0 3.0 + -gamma 5 0 + -gamma 4 0.153 # Barite solubility + -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 + -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768 + -dw 0.848e-9 174 10.53 0 3 Fe+2 = Fe+2 - -gamma 6.0 0 - -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 - -dw 0.719e-9 + -gamma 6 0 + -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 + -dw 0.719e-9 Mn+2 = Mn+2 - -gamma 6.0 0 - -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 - -dw 0.688e-9 + -gamma 6 0 + -Vm -1.1 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 + -dw 0.688e-9 Al+3 = Al+3 - -gamma 9.0 0 - -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353. - -dw 0.559e-9 + -gamma 9 0 + -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353 + -dw 0.559e-9 H4SiO4 = H4SiO4 - -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 - -dw 1.10e-9 + -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt 2*H2O in a1 + -dw 1.1e-9 Cl- = Cl- - -gamma 3.5 0.015 - -gamma 3.63 0.017 # cf. pitzer.dat - -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 - -viscosity 0 0 0 0 0 0 1 # the reference solute - -dw 2.033e-9 216 3.160 0.2071 0.7432 + -gamma 3.5 0.015 + -gamma 3.63 0.017 # cf. pitzer.dat + -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 + -viscosity 0 0 0 0 0 0 1 # the reference solute + -dw 2.033e-9 216 3.16 0.2071 0.7432 CO3-2 = CO3-2 - -gamma 5.4 0 - -Vm 6.09 -2.78 -0.405 -5.30 5.02 0 0.169 101 -1.38e-2 0.9316 - -viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147 - -dw 0.955e-9 -103 2.246 7.13e-2 0.3686 + -gamma 5.4 0 + -Vm 6.09 -2.78 -0.405 -5.3 5.02 0 0.169 101 -1.38e-2 0.9316 + -viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147 + -dw 0.955e-9 -103 2.246 7.13e-2 0.3686 SO4-2 = SO4-2 - -gamma 5.0 -0.04 - -Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC - -viscosity -0.30 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605 - -dw 1.07e-9 -114 17 6.02e-2 4.94e-2 + -gamma 5 -0.04 + -Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC + -viscosity -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605 + -dw 1.07e-9 -114 17 6.02e-2 4.94e-2 NO3- = NO3- - -gamma 3.0 0 - -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 - -viscosity 8.37e-2 -0.458 1.54e-2 0.340 1.79e-2 5.02e-2 0.7381 - -dw 1.90e-9 104 1.11 + -gamma 3 0 + -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 + -viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381 + -dw 1.9e-9 104 1.11 #AmmH+ = AmmH+ # -gamma 2.5 0 # -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 # -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 # -dw 1.98e-9 178 3.747 0 1.220 H3BO3 = H3BO3 - -Vm 7.0643 8.8547 3.5844 -3.1451 -0.20 # supcrt - -dw 1.1e-9 + -Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt + -dw 1.1e-9 PO4-3 = PO4-3 - -gamma 4.0 0 - -Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 - -dw 0.612e-9 + -gamma 4 0 + -Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 + -dw 0.612e-9 F- = F- - -gamma 3.5 0 - -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 - -viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586 - -dw 1.46e-9 -36 4.352 + -gamma 3.5 0 + -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 + -viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586 + -dw 1.46e-9 -36 4.352 Br- = Br- - -gamma 3.0 0 - -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 - -viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.820 - -dw 2.01e-9 139 2.94 0 1.304 + -gamma 3 0 + -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 + -viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.82 + -dw 2.01e-9 139 2.94 0 1.304 Zn+2 = Zn+2 - -gamma 5.0 0 - -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 - -dw 0.715e-9 + -gamma 5 0 + -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 + -dw 0.715e-9 Cd+2 = Cd+2 - -Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1 - -dw 0.717e-9 + -Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1 + -dw 0.717e-9 Pb+2 = Pb+2 - -Vm -0.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt - -dw 0.945e-9 + -Vm -0.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt + -dw 0.945e-9 Cu+2 = Cu+2 - -gamma 6.0 0 - -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 - -dw 0.733e-9 + -gamma 6 0 + -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 + -dw 0.733e-9 # redox-uncoupled gases Hdg = Hdg # H2 - -Vm 6.52 0.78 0.12 # supcrt - -dw 5.13e-9 + -Vm 6.52 0.78 0.12 # supcrt + -dw 5.13e-9 Oxg = Oxg # O2 - -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt - -dw 2.35e-9 + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -dw 2.35e-9 Mtg = Mtg # CH4 - -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 - -dw 1.85e-9 + -Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 1.85e-9 Ntg = Ntg # N2 - -Vm 7 # Pray et al., 1952, IEC 44. 1146 - -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 + -Vm 7 # Pray et al., 1952, IEC 44 1146 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 H2Sg = H2Sg # H2S - -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 - -dw 2.1e-9 + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 2.1e-9 # aqueous species H2O = OH- + H+ - -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 - -gamma 3.5 0 - -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 - -viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH - -dw 5.27e-9 478 0.8695 + -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 + -gamma 3.5 0 + -Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1 + -viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH + -dw 5.27e-9 478 0.8695 2 H2O = O2 + 4 H+ + 4 e- - -log_k -86.08 + -log_k -86.08 -delta_h 134.79 kcal - -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt - -dw 2.35e-9 + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -dw 2.35e-9 2 H+ + 2 e- = H2 - -log_k -3.15 + -log_k -3.15 -delta_h -1.759 kcal - -Vm 6.52 0.78 0.12 # supcrt - -dw 5.13e-9 + -Vm 6.52 0.78 0.12 # supcrt + -dw 5.13e-9 H+ + Cl- = HCl - -log_k -0.5 - -analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50C - -gamma 0 0.4256 - -viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223 + -log_k -0.5 + -analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50C + -gamma 0 0.4256 + -viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223 CO3-2 + H+ = HCO3- - -log_k 10.329; -delta_h -3.561 kcal - -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 - -gamma 5.4 0 - -Vm 10.26 -2.92 -12.58 -0.241 2.23 0 -5.49 320 2.83e-2 1.144 - -viscosity -0.6 1.366 -1.216e-2 0e-2 3.139e-2 -1.135 1.253 - -dw 1.18e-9 -190 11.386 + -log_k 10.329; -delta_h -3.561 kcal + -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 + -gamma 5.4 0 + -Vm 10.26 -2.92 -12.58 -0.241 2.23 0 -5.49 320 2.83e-2 1.144 + -viscosity -0.6 1.366 -1.216e-2 0e-2 3.139e-2 -1.135 1.253 + -dw 1.18e-9 -190 11.386 CO3-2 + 2 H+ = CO2 + H2O - -log_k 16.681 + -log_k 16.681 -delta_h -5.738 kcal - -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 - -Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171 - -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 - -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 -2CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T - -log_k -1.8 - -analytical_expression 8.68 -0.0103 -2190 - -Vm 14.58 1.84 4.14 -2.46 -3.20 - -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 + -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 + -Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171 + -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 +2 CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T + -log_k -1.8 + -analytical_expression 8.68 -0.0103 -2190 + -Vm 14.58 1.84 4.14 -2.46 -3.2 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O - -log_k 41.071 + -log_k 41.071 -delta_h -61.039 kcal - -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 - -dw 1.85e-9 + -Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 1.85e-9 SO4-2 + H+ = HSO4- - -log_k 1.988; -delta_h 3.85 kcal - -analytic -56.889 0.006473 2307.9 19.8858 - -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 - -viscosity 0.5 -6.97e-2 6.07e-2 1e-5 -0.1333 0.4865 0.7987 - -dw 1.22e-9 1000 15.0 2.861 + -log_k 1.988; -delta_h 3.85 kcal + -analytic -56.889 0.006473 2307.9 19.8858 + -Vm 8.2 9.259 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 + -viscosity 0.5 -6.97e-2 6.07e-2 1e-5 -0.1333 0.4865 0.7987 + -dw 1.22e-9 1000 15 2.861 HS- = S-2 + H+ - -log_k -12.918 - -delta_h 12.1 kcal - -gamma 5.0 0 - -dw 0.731e-9 + -log_k -12.918 + -delta_h 12.1 kcal + -gamma 5 0 + -dw 0.731e-9 SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O - -log_k 33.65 - -delta_h -60.140 kcal - -gamma 3.5 0 - -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt - -dw 1.73e-9 + -log_k 33.65 + -delta_h -60.14 kcal + -gamma 3.5 0 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt + -dw 1.73e-9 HS- + H+ = H2S - -log_k 6.994; -delta_h -5.30 kcal - -analytical -11.17 0.02386 3279.0 - -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 - -dw 2.1e-9 -2H2S = (H2S)2 # activity correction for H2S solubility at high P, T - -analytical_expression 10.227 -0.01384 -2200 - -Vm 36.41 -71.95 0 0 2.58 - -dw 2.1e-9 + -log_k 6.994; -delta_h -5.3 kcal + -analytical -11.17 0.02386 3279 + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 2.1e-9 +2 H2S = (H2S)2 # activity correction for H2S solubility at high P, T + -analytical_expression 10.227 -0.01384 -2200 + -Vm 36.41 -71.95 0 0 2.58 + -dw 2.1e-9 H2Sg = HSg- + H+ - -log_k -6.994; -delta_h 5.30 kcal - -analytical_expression 11.17 -0.02386 -3279.0 - -gamma 3.5 0 - -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt - -dw 1.73e-9 -2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T - -analytical_expression 10.227 -0.01384 -2200 - -Vm 36.41 -71.95 0 0 2.58 - -dw 2.1e-9 + -log_k -6.994; -delta_h 5.3 kcal + -analytical_expression 11.17 -0.02386 -3279 + -gamma 3.5 0 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt + -dw 1.73e-9 +2 H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T + -analytical_expression 10.227 -0.01384 -2200 + -Vm 36.41 -71.95 0 0 2.58 + -dw 2.1e-9 NO3- + 2 H+ + 2 e- = NO2- + H2O - -log_k 28.570 - -delta_h -43.760 kcal - -gamma 3.0 0 - -Vm 5.5864 5.8590 3.4472 -3.0212 1.1847 # supcrt - -dw 1.91e-9 + -log_k 28.57 + -delta_h -43.76 kcal + -gamma 3 0 + -Vm 5.5864 5.859 3.4472 -3.0212 1.1847 # supcrt + -dw 1.91e-9 2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O - -log_k 207.08 - -delta_h -312.130 kcal - -Vm 7 # Pray et al., 1952, IEC 44. 1146 - -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 + -log_k 207.08 + -delta_h -312.13 kcal + -Vm 7 # Pray et al., 1952, IEC 44 1146 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O - -log_k 119.077 - -delta_h -187.055 kcal - -gamma 2.5 0 - -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 - -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 - -dw 1.98e-9 178 3.747 0 1.220 + -log_k 119.077 + -delta_h -187.055 kcal + -gamma 2.5 0 + -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 + -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 + -dw 1.98e-9 178 3.747 0 1.22 #AmmH+ = Amm + H+ NH4+ = NH3 + H+ - -log_k -9.252 - -delta_h 12.48 kcal - -analytic 0.6322 -0.001225 -2835.76 - -Vm 6.69 2.8 3.58 -2.88 1.43 - -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 - -dw 2.28e-9 + -log_k -9.252 + -delta_h 12.48 kcal + -analytic 0.6322 -0.001225 -2835.76 + -Vm 6.69 2.8 3.58 -2.88 1.43 + -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 + -dw 2.28e-9 #NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O # -log_k 119.077 # -delta_h -187.055 kcal @@ -320,351 +324,351 @@ NH4+ = NH3 + H+ # -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 #AmmH+ + SO4-2 = AmmHSO4- NH4+ + SO4-2 = NH4SO4- - -gamma 6.54 -0.08 - -log_k 1.106; -delta_h 4.30 kcal - -Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339 - -viscosity 0.24 0 0 3.3e-3 -0.10 0.528 0.748 - -dw 1.35e-9 500 12.50 3.0 -1 + -gamma 6.54 -0.08 + -log_k 1.106; -delta_h 4.3 kcal + -Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339 + -viscosity 0.24 0 0 3.3e-3 -0.1 0.528 0.748 + -dw 1.35e-9 500 12.5 3 -1 H3BO3 = H2BO3- + H+ - -log_k -9.24 - -delta_h 3.224 kcal + -log_k -9.24 + -delta_h 3.224 kcal H3BO3 + F- = BF(OH)3- - -log_k -0.4 - -delta_h 1.850 kcal + -log_k -0.4 + -delta_h 1.85 kcal H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O - -log_k 7.63 - -delta_h 1.618 kcal + -log_k 7.63 + -delta_h 1.618 kcal H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O - -log_k 13.67 + -log_k 13.67 -delta_h -1.614 kcal H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O - -log_k 20.28 + -log_k 20.28 -delta_h -1.846 kcal PO4-3 + H+ = HPO4-2 - -log_k 12.346 - -delta_h -3.530 kcal - -gamma 5.0 0 - -dw 0.69e-9 - -Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1 + -log_k 12.346 + -delta_h -3.53 kcal + -gamma 5 0 + -dw 0.69e-9 + -Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1 PO4-3 + 2 H+ = H2PO4- - -log_k 19.553 - -delta_h -4.520 kcal - -gamma 5.4 0 - -Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1 - -dw 0.846e-9 -PO4-3 + 3H+ = H3PO4 - log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3 - delta_h -10.1 kJ - -Vm 7.47 12.4 6.29 -3.29 0 + -log_k 19.553 + -delta_h -4.52 kcal + -gamma 5.4 0 + -Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1 + -dw 0.846e-9 +PO4-3 + 3 H+ = H3PO4 + log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3 + delta_h -10.1 kJ + -Vm 7.47 12.4 6.29 -3.29 0 H+ + F- = HF - -log_k 3.18 - -delta_h 3.18 kcal - -analytic -2.033 0.012645 429.01 - -Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt + -log_k 3.18 + -delta_h 3.18 kcal + -analytic -2.033 0.012645 429.01 + -Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt H+ + 2 F- = HF2- - -log_k 3.76 - -delta_h 4.550 kcal - -Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt + -log_k 3.76 + -delta_h 4.55 kcal + -Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt Ca+2 + H2O = CaOH+ + H+ - -log_k -12.78 + -log_k -12.78 Ca+2 + CO3-2 = CaCO3 - -log_k 3.224; -delta_h 3.545 kcal - -analytic -1228.732 -0.299440 35512.75 485.818 - -dw 4.46e-10 # complexes: calc'd with the Pikal formula - -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt + -log_k 3.224; -delta_h 3.545 kcal + -analytic -1228.732 -0.29944 35512.75 485.818 + -dw 4.46e-10 # complexes: calc'd with the Pikal formula + -Vm -.243 -8.3748 9.0417 -2.4328 -.03 # supcrt Ca+2 + CO3-2 + H+ = CaHCO3+ - -log_k 10.91; -delta_h 4.38 kcal - -analytic -6.009 3.377e-2 2044 - -gamma 6.0 0 - -Vm 30.19 .010 5.75 -2.78 .308 5.4 - -dw 5.06e-10 + -log_k 10.91; -delta_h 4.38 kcal + -analytic -6.009 3.377e-2 2044 + -gamma 6 0 + -Vm 30.19 .01 5.75 -2.78 .308 5.4 + -dw 5.06e-10 Ca+2 + SO4-2 = CaSO4 - -log_k 2.25 - -delta_h 1.325 kcal + -log_k 2.25 + -delta_h 1.325 kcal -dw 4.71e-10 - -Vm 2.7910 -.9666 6.1300 -2.7390 -.0010 # supcrt + -Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt Ca+2 + HSO4- = CaHSO4+ - -log_k 1.08 + -log_k 1.08 Ca+2 + PO4-3 = CaPO4- - -log_k 6.459 - -delta_h 3.10 kcal - -gamma 5.4 0.0 + -log_k 6.459 + -delta_h 3.1 kcal + -gamma 5.4 0 Ca+2 + HPO4-2 = CaHPO4 - -log_k 2.739 + -log_k 2.739 -delta_h 3.3 kcal Ca+2 + H2PO4- = CaH2PO4+ - -log_k 1.408 + -log_k 1.408 -delta_h 3.4 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 # Ca+2 + F- = CaF+ # -log_k 0.94 # -delta_h 4.120 kcal # -gamma 5.5 0.0 # -Vm .9846 -5.3773 7.8635 -2.5567 .6911 5.5 # supcrt Mg+2 + H2O = MgOH+ + H+ - -log_k -11.44 + -log_k -11.44 -delta_h 15.952 kcal - -gamma 6.5 0 + -gamma 6.5 0 Mg+2 + CO3-2 = MgCO3 - -log_k 2.98 - -delta_h 2.713 kcal - -analytic 0.9910 0.00667 - -Vm -0.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt - -dw 4.21e-10 + -log_k 2.98 + -delta_h 2.713 kcal + -analytic 0.991 0.00667 + -Vm -0.5837 -9.2067 9.3687 -2.3984 -.03 # supcrt + -dw 4.21e-10 Mg+2 + H+ + CO3-2 = MgHCO3+ - -log_k 11.399 + -log_k 11.399 -delta_h -2.771 kcal - -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 - -gamma 4.0 0 - -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt - -dw 4.78e-10 + -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 + -gamma 4 0 + -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt + -dw 4.78e-10 Mg+2 + SO4-2 = MgSO4 - -gamma 0 0.20 - -log_k 2.42; -delta_h 19.0 kJ - -analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC - -Vm 8.65 -10.21 29.58 -18.60 1.061 - -viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.70e-3 0.696 - -dw 4.45e-10 + -gamma 0 0.2 + -log_k 2.42; -delta_h 19 kJ + -analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -Vm 8.65 -10.21 29.58 -18.6 1.061 + -viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696 + -dw 4.45e-10 SO4-2 + MgSO4 = Mg(SO4)2-2 - -gamma 7 0.047 - -log_k 0.52; -delta_h -13.6 kJ - -analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC - -Vm -8.14 -62.20 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2 - -viscosity -0.169 5e-4 -5.69e-2 0.110 2.03e-3 2.027 -1e-3 - -dw 0.845e-9 -200 8.0 0 0.965 + -gamma 7 0.047 + -log_k 0.52; -delta_h -13.6 kJ + -analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -Vm -8.14 -62.2 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2 + -viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3 + -dw 0.845e-9 -200 8 0 0.965 Mg+2 + PO4-3 = MgPO4- - -log_k 6.589 - -delta_h 3.10 kcal - -gamma 5.4 0 + -log_k 6.589 + -delta_h 3.1 kcal + -gamma 5.4 0 Mg+2 + HPO4-2 = MgHPO4 - -log_k 2.87 + -log_k 2.87 -delta_h 3.3 kcal Mg+2 + H2PO4- = MgH2PO4+ - -log_k 1.513 + -log_k 1.513 -delta_h 3.4 kcal - -gamma 5.4 0 + -gamma 5.4 0 Mg+2 + F- = MgF+ - -log_k 1.82 - -delta_h 3.20 kcal - -gamma 4.5 0 - -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt + -log_k 1.82 + -delta_h 3.2 kcal + -gamma 4.5 0 + -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt Na+ + OH- = NaOH - -log_k -10 # remove this complex + -log_k -10 # remove this complex Na+ + HCO3- = NaHCO3 - -log_k -0.06; -delta_h 21 kJ - -gamma 0 0.2 - -Vm 7.95 0 0 0 0.609 - -viscosity -4e-2 -2.717 1.67e-5 - -dw 6.73e-10 + -log_k -0.06; -delta_h 21 kJ + -gamma 0 0.2 + -Vm 7.95 0 0 0 0.609 + -viscosity -4e-2 -2.717 1.67e-5 + -dw 6.73e-10 Na+ + SO4-2 = NaSO4- - -gamma 5.5 0 - -log_k 0.6; -delta_h -14.4 kJ - -analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC - -Vm 1.99 -10.78 21.88 -12.70 1.601 5 32.38 501 1.565e-2 0.2325 - -viscosity 0.20 -5.93e-2 -4.0e-4 8.46e-3 1.78e-3 2.308 -0.208 - -dw 1.13e-9 -23 8.50 0.392 0.521 + -gamma 5.5 0 + -log_k 0.6; -delta_h -14.4 kJ + -analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC + -Vm 1.99 -10.78 21.88 -12.7 1.601 5 32.38 501 1.565e-2 0.2325 + -viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208 + -dw 1.13e-9 -23 8.5 0.392 0.521 Na+ + HPO4-2 = NaHPO4- - -log_k 0.29 - -gamma 5.4 0 - -Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1 + -log_k 0.29 + -gamma 5.4 0 + -Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1 Na+ + F- = NaF - -log_k -0.24 - -Vm 2.7483 -1.0708 6.1709 -2.7347 -.030 # supcrt + -log_k -0.24 + -Vm 2.7483 -1.0708 6.1709 -2.7347 -.03 # supcrt K+ + HCO3- = KHCO3 - -log_k -0.35; -delta_h 12 kJ - -gamma 0 9.4e-3 - -Vm 9.48 0 0 0 -0.542 - -viscosity 0.7 -1.289 9e-2 + -log_k -0.35; -delta_h 12 kJ + -gamma 0 9.4e-3 + -Vm 9.48 0 0 0 -0.542 + -viscosity 0.7 -1.289 9e-2 K+ + SO4-2 = KSO4- - -gamma 5.4 0.19 - -log_k 0.6; -delta_h -10.4 kJ - -analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC - -Vm 13.48 -18.03 61.74 -19.60 2.046 5.4 -17.32 0 0.1522 1.919 - -viscosity -1.0 1.06 1e-4 -0.464 3.78e-2 0.539 -0.690 - -dw 0.90e-9 63 8.48 0 1.80 + -gamma 5.4 0.19 + -log_k 0.6; -delta_h -10.4 kJ + -analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC + -Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919 + -viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69 + -dw 0.9e-9 63 8.48 0 1.8 K+ + HPO4-2 = KHPO4- - -log_k 0.29 - -gamma 5.4 0 - -Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1 + -log_k 0.29 + -gamma 5.4 0 + -Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1 Fe+2 + H2O = FeOH+ + H+ - -log_k -9.5 - -delta_h 13.20 kcal - -gamma 5.0 0 -Fe+2 + 3H2O = Fe(OH)3- + 3H+ - -log_k -31.0 + -log_k -9.5 + -delta_h 13.2 kcal + -gamma 5 0 +Fe+2 + 3 H2O = Fe(OH)3- + 3 H+ + -log_k -31 -delta_h 30.3 kcal - -gamma 5.0 0 + -gamma 5 0 Fe+2 + Cl- = FeCl+ - -log_k 0.14 + -log_k 0.14 Fe+2 + CO3-2 = FeCO3 - -log_k 4.38 + -log_k 4.38 Fe+2 + HCO3- = FeHCO3+ - -log_k 2.0 + -log_k 2 Fe+2 + SO4-2 = FeSO4 - -log_k 2.25 - -delta_h 3.230 kcal - -Vm -13 0 123 + -log_k 2.25 + -delta_h 3.23 kcal + -Vm -13 0 123 Fe+2 + HSO4- = FeHSO4+ - -log_k 1.08 -Fe+2 + 2HS- = Fe(HS)2 - -log_k 8.95 -Fe+2 + 3HS- = Fe(HS)3- - -log_k 10.987 + -log_k 1.08 +Fe+2 + 2 HS- = Fe(HS)2 + -log_k 8.95 +Fe+2 + 3 HS- = Fe(HS)3- + -log_k 10.987 Fe+2 + HPO4-2 = FeHPO4 - -log_k 3.6 + -log_k 3.6 Fe+2 + H2PO4- = FeH2PO4+ - -log_k 2.7 - -gamma 5.4 0 + -log_k 2.7 + -gamma 5.4 0 Fe+2 + F- = FeF+ - -log_k 1.0 + -log_k 1 Fe+2 = Fe+3 + e- - -log_k -13.02 - -delta_h 9.680 kcal - -gamma 9.0 0 + -log_k -13.02 + -delta_h 9.68 kcal + -gamma 9 0 Fe+3 + H2O = FeOH+2 + H+ - -log_k -2.19 - -delta_h 10.4 kcal - -gamma 5.0 0 + -log_k -2.19 + -delta_h 10.4 kcal + -gamma 5 0 Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ - -log_k -5.67 - -delta_h 17.1 kcal - -gamma 5.4 0 + -log_k -5.67 + -delta_h 17.1 kcal + -gamma 5.4 0 Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ - -log_k -12.56 - -delta_h 24.8 kcal + -log_k -12.56 + -delta_h 24.8 kcal Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ - -log_k -21.6 - -delta_h 31.9 kcal - -gamma 5.4 0 -Fe+2 + 2H2O = Fe(OH)2 + 2H+ - -log_k -20.57 + -log_k -21.6 + -delta_h 31.9 kcal + -gamma 5.4 0 +Fe+2 + 2 H2O = Fe(OH)2 + 2 H+ + -log_k -20.57 -delta_h 28.565 kcal 2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+ - -log_k -2.95 - -delta_h 13.5 kcal + -log_k -2.95 + -delta_h 13.5 kcal 3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+ - -log_k -6.3 - -delta_h 14.3 kcal + -log_k -6.3 + -delta_h 14.3 kcal Fe+3 + Cl- = FeCl+2 - -log_k 1.48 - -delta_h 5.6 kcal - -gamma 5.0 0 + -log_k 1.48 + -delta_h 5.6 kcal + -gamma 5 0 Fe+3 + 2 Cl- = FeCl2+ - -log_k 2.13 - -gamma 5.0 0 + -log_k 2.13 + -gamma 5 0 Fe+3 + 3 Cl- = FeCl3 - -log_k 1.13 + -log_k 1.13 Fe+3 + SO4-2 = FeSO4+ - -log_k 4.04 - -delta_h 3.91 kcal - -gamma 5.0 0 + -log_k 4.04 + -delta_h 3.91 kcal + -gamma 5 0 Fe+3 + HSO4- = FeHSO4+2 - -log_k 2.48 + -log_k 2.48 Fe+3 + 2 SO4-2 = Fe(SO4)2- - -log_k 5.38 - -delta_h 4.60 kcal + -log_k 5.38 + -delta_h 4.6 kcal Fe+3 + HPO4-2 = FeHPO4+ - -log_k 5.43 - -delta_h 5.76 kcal - -gamma 5.0 0 + -log_k 5.43 + -delta_h 5.76 kcal + -gamma 5 0 Fe+3 + H2PO4- = FeH2PO4+2 - -log_k 5.43 - -gamma 5.4 0 + -log_k 5.43 + -gamma 5.4 0 Fe+3 + F- = FeF+2 - -log_k 6.2 - -delta_h 2.7 kcal - -gamma 5.0 0 + -log_k 6.2 + -delta_h 2.7 kcal + -gamma 5 0 Fe+3 + 2 F- = FeF2+ - -log_k 10.8 - -delta_h 4.8 kcal - -gamma 5.0 0 + -log_k 10.8 + -delta_h 4.8 kcal + -gamma 5 0 Fe+3 + 3 F- = FeF3 - -log_k 14.0 - -delta_h 5.4 kcal + -log_k 14 + -delta_h 5.4 kcal Mn+2 + H2O = MnOH+ + H+ - -log_k -10.59 - -delta_h 14.40 kcal - -gamma 5.0 0 -Mn+2 + 3H2O = Mn(OH)3- + 3H+ - -log_k -34.8 - -gamma 5.0 0 + -log_k -10.59 + -delta_h 14.4 kcal + -gamma 5 0 +Mn+2 + 3 H2O = Mn(OH)3- + 3 H+ + -log_k -34.8 + -gamma 5 0 Mn+2 + Cl- = MnCl+ - -log_k 0.61 - -gamma 5.0 0 - -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 + -log_k 0.61 + -gamma 5 0 + -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 Mn+2 + 2 Cl- = MnCl2 - -log_k 0.25 - -Vm 1e-5 0 144 + -log_k 0.25 + -Vm 1e-5 0 144 Mn+2 + 3 Cl- = MnCl3- - -log_k -0.31 - -gamma 5.0 0 - -Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1 + -log_k -0.31 + -gamma 5 0 + -Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1 Mn+2 + CO3-2 = MnCO3 - -log_k 4.9 + -log_k 4.9 Mn+2 + HCO3- = MnHCO3+ - -log_k 1.95 - -gamma 5.0 0 + -log_k 1.95 + -gamma 5 0 Mn+2 + SO4-2 = MnSO4 - -log_k 2.25 - -delta_h 3.370 kcal - -Vm -1.31 -1.83 62.3 -2.7 + -log_k 2.25 + -delta_h 3.37 kcal + -Vm -1.31 -1.83 62.3 -2.7 Mn+2 + 2 NO3- = Mn(NO3)2 - -log_k 0.6 + -log_k 0.6 -delta_h -0.396 kcal - -Vm 6.16 0 29.4 0 0.9 + -Vm 6.16 0 29.4 0 0.9 Mn+2 + F- = MnF+ - -log_k 0.84 - -gamma 5.0 0 + -log_k 0.84 + -gamma 5 0 Mn+2 = Mn+3 + e- - -log_k -25.51 - -delta_h 25.80 kcal - -gamma 9.0 0 + -log_k -25.51 + -delta_h 25.8 kcal + -gamma 9 0 Al+3 + H2O = AlOH+2 + H+ - -log_k -5.0 - -delta_h 11.49 kcal - -analytic -38.253 0.0 -656.27 14.327 - -gamma 5.4 0 - -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # Barta and Hepler, 1986, Can. J. Chem. 64, 353. + -log_k -5 + -delta_h 11.49 kcal + -analytic -38.253 0 -656.27 14.327 + -gamma 5.4 0 + -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # Barta and Hepler, 1986, Can. J. Chem. 64, 353 Al+3 + 2 H2O = Al(OH)2+ + 2 H+ - -log_k -10.1 - -delta_h 26.90 kcal - -gamma 5.4 0 - -analytic 88.50 0.0 -9391.6 -27.121 + -log_k -10.1 + -delta_h 26.9 kcal + -gamma 5.4 0 + -analytic 88.5 0 -9391.6 -27.121 Al+3 + 3 H2O = Al(OH)3 + 3 H+ - -log_k -16.9 - -delta_h 39.89 kcal - -analytic 226.374 0.0 -18247.8 -73.597 + -log_k -16.9 + -delta_h 39.89 kcal + -analytic 226.374 0 -18247.8 -73.597 Al+3 + 4 H2O = Al(OH)4- + 4 H+ - -log_k -22.7 - -delta_h 42.30 kcal - -analytic 51.578 0.0 -11168.9 -14.865 - -gamma 4.5 0 + -log_k -22.7 + -delta_h 42.3 kcal + -analytic 51.578 0 -11168.9 -14.865 + -gamma 4.5 0 -dw 1.04e-9 # Mackin & Aller, 1983, GCA 47, 959 Al+3 + SO4-2 = AlSO4+ - -log_k 3.5 + -log_k 3.5 -delta_h 2.29 kcal - -gamma 4.5 0 -Al+3 + 2SO4-2 = Al(SO4)2- - -log_k 5.0 + -gamma 4.5 0 +Al+3 + 2 SO4-2 = Al(SO4)2- + -log_k 5 -delta_h 3.11 kcal - -gamma 4.5 0 + -gamma 4.5 0 Al+3 + HSO4- = AlHSO4+2 - -log_k 0.46 + -log_k 0.46 Al+3 + F- = AlF+2 - -log_k 7.0 - -delta_h 1.060 kcal - -gamma 5.4 0 + -log_k 7 + -delta_h 1.06 kcal + -gamma 5.4 0 Al+3 + 2 F- = AlF2+ - -log_k 12.7 - -delta_h 1.980 kcal - -gamma 5.4 0 + -log_k 12.7 + -delta_h 1.98 kcal + -gamma 5.4 0 Al+3 + 3 F- = AlF3 - -log_k 16.8 - -delta_h 2.160 kcal + -log_k 16.8 + -delta_h 2.16 kcal Al+3 + 4 F- = AlF4- - -log_k 19.4 - -delta_h 2.20 kcal - -gamma 4.5 0 + -log_k 19.4 + -delta_h 2.2 kcal + -gamma 4.5 0 # Al+3 + 5 F- = AlF5-2 # log_k 20.6 # delta_h 1.840 kcal @@ -672,681 +676,681 @@ Al+3 + 4 F- = AlF4- # log_k 20.6 # delta_h -1.670 kcal H4SiO4 = H3SiO4- + H+ - -log_k -9.83 - -delta_h 6.12 kcal - -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0 - -gamma 4 0 - -Vm 7.94 1.0881 5.3224 -2.8240 1.4767 # supcrt + H2O in a1 + -log_k -9.83 + -delta_h 6.12 kcal + -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669 + -gamma 4 0 + -Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt H2O in a1 H4SiO4 = H2SiO4-2 + 2 H+ - -log_k -23.0 - -delta_h 17.6 kcal - -analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0 - -gamma 5.4 0 + -log_k -23 + -delta_h 17.6 kcal + -analytic -294.0184 -0.07265 11204.49 108.18466 -1119669 + -gamma 5.4 0 H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O - -log_k 30.18 - -delta_h -16.260 kcal - -gamma 5.0 0 - -Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt + -log_k 30.18 + -delta_h -16.26 kcal + -gamma 5 0 + -Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt Ba+2 + H2O = BaOH+ + H+ - -log_k -13.47 - -gamma 5.0 0 + -log_k -13.47 + -gamma 5 0 Ba+2 + CO3-2 = BaCO3 - -log_k 2.71 - -delta_h 3.55 kcal - -analytic 0.113 0.008721 - -Vm .2907 -7.0717 8.5295 -2.4867 -.0300 # supcrt + -log_k 2.71 + -delta_h 3.55 kcal + -analytic 0.113 0.008721 + -Vm .2907 -7.0717 8.5295 -2.4867 -.03 # supcrt Ba+2 + HCO3- = BaHCO3+ - -log_k 0.982 + -log_k 0.982 -delta_h 5.56 kcal - -analytic -3.0938 0.013669 + -analytic -3.0938 0.013669 Ba+2 + SO4-2 = BaSO4 - -log_k 2.7 + -log_k 2.7 Sr+2 + H2O = SrOH+ + H+ - -log_k -13.29 - -gamma 5.0 0 + -log_k -13.29 + -gamma 5 0 Sr+2 + CO3-2 + H+ = SrHCO3+ - -log_k 11.509 - -delta_h 2.489 kcal - -analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9 - -gamma 5.4 0 + -log_k 11.509 + -delta_h 2.489 kcal + -analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9 + -gamma 5.4 0 Sr+2 + CO3-2 = SrCO3 - -log_k 2.81 - -delta_h 5.22 kcal - -analytic -1.019 0.012826 - -Vm -.1787 -8.2177 8.9799 -2.4393 -.0300 # supcrt + -log_k 2.81 + -delta_h 5.22 kcal + -analytic -1.019 0.012826 + -Vm -.1787 -8.2177 8.9799 -2.4393 -.03 # supcrt Sr+2 + SO4-2 = SrSO4 - -log_k 2.29 - -delta_h 2.08 kcal - -Vm 6.7910 -.9666 6.1300 -2.7390 -.0010 # celestite solubility + -log_k 2.29 + -delta_h 2.08 kcal + -Vm 6.791 -.9666 6.13 -2.739 -.001 # celestite solubility Li+ + SO4-2 = LiSO4- - -log_k 0.64 - -gamma 5.0 0 + -log_k 0.64 + -gamma 5 0 Cu+2 + e- = Cu+ - -log_k 2.72 - -delta_h 1.65 kcal - -gamma 2.5 0 -Cu+ + 2Cl- = CuCl2- - -log_k 5.50 + -log_k 2.72 + -delta_h 1.65 kcal + -gamma 2.5 0 +Cu+ + 2 Cl- = CuCl2- + -log_k 5.5 -delta_h -0.42 kcal - -gamma 4.0 0 -Cu+ + 3Cl- = CuCl3-2 - -log_k 5.70 + -gamma 4 0 +Cu+ + 3 Cl- = CuCl3-2 + -log_k 5.7 -delta_h 0.26 kcal - -gamma 5.0 0.0 + -gamma 5 0 Cu+2 + CO3-2 = CuCO3 - -log_k 6.73 -Cu+2 + 2CO3-2 = Cu(CO3)2-2 - -log_k 9.83 + -log_k 6.73 +Cu+2 + 2 CO3-2 = Cu(CO3)2-2 + -log_k 9.83 Cu+2 + HCO3- = CuHCO3+ - -log_k 2.7 + -log_k 2.7 Cu+2 + Cl- = CuCl+ - -log_k 0.43 + -log_k 0.43 -delta_h 8.65 kcal - -gamma 4.0 0 - -Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1 -Cu+2 + 2Cl- = CuCl2 - -log_k 0.16 + -gamma 4 0 + -Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1 +Cu+2 + 2 Cl- = CuCl2 + -log_k 0.16 -delta_h 10.56 kcal - -Vm 26.8 0 -136 -Cu+2 + 3Cl- = CuCl3- - -log_k -2.29 + -Vm 26.8 0 -136 +Cu+2 + 3 Cl- = CuCl3- + -log_k -2.29 -delta_h 13.69 kcal - -gamma 4.0 0 -Cu+2 + 4Cl- = CuCl4-2 - -log_k -4.59 + -gamma 4 0 +Cu+2 + 4 Cl- = CuCl4-2 + -log_k -4.59 -delta_h 17.78 kcal - -gamma 5.0 0 + -gamma 5 0 Cu+2 + F- = CuF+ - -log_k 1.26 + -log_k 1.26 -delta_h 1.62 kcal Cu+2 + H2O = CuOH+ + H+ - -log_k -8.0 - -gamma 4.0 0 + -log_k -8 + -gamma 4 0 Cu+2 + 2 H2O = Cu(OH)2 + 2 H+ - -log_k -13.68 + -log_k -13.68 Cu+2 + 3 H2O = Cu(OH)3- + 3 H+ - -log_k -26.9 + -log_k -26.9 Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+ - -log_k -39.6 -2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ - -log_k -10.359 + -log_k -39.6 +2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+ + -log_k -10.359 -delta_h 17.539 kcal - -analytical 2.497 0.0 -3833.0 + -analytical 2.497 0 -3833 Cu+2 + SO4-2 = CuSO4 - -log_k 2.31 - -delta_h 1.220 kcal - -Vm 5.21 0 -14.6 -Cu+2 + 3HS- = Cu(HS)3- - -log_k 25.9 + -log_k 2.31 + -delta_h 1.22 kcal + -Vm 5.21 0 -14.6 +Cu+2 + 3 HS- = Cu(HS)3- + -log_k 25.9 Zn+2 + H2O = ZnOH+ + H+ - -log_k -8.96 + -log_k -8.96 -delta_h 13.4 kcal Zn+2 + 2 H2O = Zn(OH)2 + 2 H+ - -log_k -16.9 + -log_k -16.9 Zn+2 + 3 H2O = Zn(OH)3- + 3 H+ - -log_k -28.4 + -log_k -28.4 Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+ - -log_k -41.2 + -log_k -41.2 Zn+2 + Cl- = ZnCl+ - -log_k 0.43 + -log_k 0.43 -delta_h 7.79 kcal - -gamma 4.0 0 - -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 + -gamma 4 0 + -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 Zn+2 + 2 Cl- = ZnCl2 - -log_k 0.45 + -log_k 0.45 -delta_h 8.5 kcal - -Vm -10.1 4.57 241 -2.97 -1e-3 -Zn+2 + 3Cl- = ZnCl3- - -log_k 0.5 + -Vm -10.1 4.57 241 -2.97 -1e-3 +Zn+2 + 3 Cl- = ZnCl3- + -log_k 0.5 -delta_h 9.56 kcal - -gamma 4.0 0 - -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 -Zn+2 + 4Cl- = ZnCl4-2 - -log_k 0.2 + -gamma 4 0 + -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 +Zn+2 + 4 Cl- = ZnCl4-2 + -log_k 0.2 -delta_h 10.96 kcal - -gamma 5.0 0 - -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 + -gamma 5 0 + -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 Zn+2 + H2O + Cl- = ZnOHCl + H+ - -log_k -7.48 -Zn+2 + 2HS- = Zn(HS)2 - -log_k 14.94 -Zn+2 + 3HS- = Zn(HS)3- - -log_k 16.1 + -log_k -7.48 +Zn+2 + 2 HS- = Zn(HS)2 + -log_k 14.94 +Zn+2 + 3 HS- = Zn(HS)3- + -log_k 16.1 Zn+2 + CO3-2 = ZnCO3 - -log_k 5.3 -Zn+2 + 2CO3-2 = Zn(CO3)2-2 - -log_k 9.63 + -log_k 5.3 +Zn+2 + 2 CO3-2 = Zn(CO3)2-2 + -log_k 9.63 Zn+2 + HCO3- = ZnHCO3+ - -log_k 2.1 + -log_k 2.1 Zn+2 + SO4-2 = ZnSO4 - -log_k 2.37 + -log_k 2.37 -delta_h 1.36 kcal - -Vm 2.51 0 18.8 -Zn+2 + 2SO4-2 = Zn(SO4)2-2 - -log_k 3.28 - -Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 + -Vm 2.51 0 18.8 +Zn+2 + 2 SO4-2 = Zn(SO4)2-2 + -log_k 3.28 + -Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 Zn+2 + Br- = ZnBr+ - -log_k -0.58 -Zn+2 + 2Br- = ZnBr2 - -log_k -0.98 + -log_k -0.58 +Zn+2 + 2 Br- = ZnBr2 + -log_k -0.98 Zn+2 + F- = ZnF+ - -log_k 1.15 + -log_k 1.15 -delta_h 2.22 kcal Cd+2 + H2O = CdOH+ + H+ - -log_k -10.08 + -log_k -10.08 -delta_h 13.1 kcal Cd+2 + 2 H2O = Cd(OH)2 + 2 H+ - -log_k -20.35 + -log_k -20.35 Cd+2 + 3 H2O = Cd(OH)3- + 3 H+ - -log_k -33.3 + -log_k -33.3 Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+ - -log_k -47.35 -2Cd+2 + H2O = Cd2OH+3 + H+ - -log_k -9.39 + -log_k -47.35 +2 Cd+2 + H2O = Cd2OH+3 + H+ + -log_k -9.39 -delta_h 10.9 kcal Cd+2 + H2O + Cl- = CdOHCl + H+ - -log_k -7.404 + -log_k -7.404 -delta_h 4.355 kcal Cd+2 + NO3- = CdNO3+ - -log_k 0.4 + -log_k 0.4 -delta_h -5.2 kcal - -Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1 + -Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1 Cd+2 + Cl- = CdCl+ - -log_k 1.98 + -log_k 1.98 -delta_h 0.59 kcal - -Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1 + -Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1 Cd+2 + 2 Cl- = CdCl2 - -log_k 2.6 + -log_k 2.6 -delta_h 1.24 kcal - -Vm 5.53 + -Vm 5.53 Cd+2 + 3 Cl- = CdCl3- - -log_k 2.4 + -log_k 2.4 -delta_h 3.9 kcal - -Vm 4.6 0 83.9 0 0 0 0 0 0 1 + -Vm 4.6 0 83.9 0 0 0 0 0 0 1 Cd+2 + CO3-2 = CdCO3 - -log_k 2.9 -Cd+2 + 2CO3-2 = Cd(CO3)2-2 - -log_k 6.4 + -log_k 2.9 +Cd+2 + 2 CO3-2 = Cd(CO3)2-2 + -log_k 6.4 Cd+2 + HCO3- = CdHCO3+ - -log_k 1.5 + -log_k 1.5 Cd+2 + SO4-2 = CdSO4 - -log_k 2.46 + -log_k 2.46 -delta_h 1.08 kcal - -Vm 10.4 0 57.9 -Cd+2 + 2SO4-2 = Cd(SO4)2-2 - -log_k 3.5 - -Vm -6.29 0 -93 0 9.5 7 0 0 0 1 + -Vm 10.4 0 57.9 +Cd+2 + 2 SO4-2 = Cd(SO4)2-2 + -log_k 3.5 + -Vm -6.29 0 -93 0 9.5 7 0 0 0 1 Cd+2 + Br- = CdBr+ - -log_k 2.17 + -log_k 2.17 -delta_h -0.81 kcal -Cd+2 + 2Br- = CdBr2 - -log_k 2.9 +Cd+2 + 2 Br- = CdBr2 + -log_k 2.9 Cd+2 + F- = CdF+ - -log_k 1.1 -Cd+2 + 2F- = CdF2 - -log_k 1.5 + -log_k 1.1 +Cd+2 + 2 F- = CdF2 + -log_k 1.5 Cd+2 + HS- = CdHS+ - -log_k 10.17 -Cd+2 + 2HS- = Cd(HS)2 - -log_k 16.53 -Cd+2 + 3HS- = Cd(HS)3- - -log_k 18.71 -Cd+2 + 4HS- = Cd(HS)4-2 - -log_k 20.9 + -log_k 10.17 +Cd+2 + 2 HS- = Cd(HS)2 + -log_k 16.53 +Cd+2 + 3 HS- = Cd(HS)3- + -log_k 18.71 +Cd+2 + 4 HS- = Cd(HS)4-2 + -log_k 20.9 Pb+2 + H2O = PbOH+ + H+ - -log_k -7.71 + -log_k -7.71 Pb+2 + 2 H2O = Pb(OH)2 + 2 H+ - -log_k -17.12 + -log_k -17.12 Pb+2 + 3 H2O = Pb(OH)3- + 3 H+ - -log_k -28.06 + -log_k -28.06 Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+ - -log_k -39.7 + -log_k -39.7 2 Pb+2 + H2O = Pb2OH+3 + H+ - -log_k -6.36 + -log_k -6.36 Pb+2 + Cl- = PbCl+ - -log_k 1.6 + -log_k 1.6 -delta_h 4.38 kcal - -Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt + -Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt Pb+2 + 2 Cl- = PbCl2 - -log_k 1.8 + -log_k 1.8 -delta_h 1.08 kcal - -Vm 6.5402 8.1879 2.5318 -3.1175 -.0300 # supcrt + -Vm 6.5402 8.1879 2.5318 -3.1175 -.03 # supcrt Pb+2 + 3 Cl- = PbCl3- - -log_k 1.7 + -log_k 1.7 -delta_h 2.17 kcal - -Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt + -Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt Pb+2 + 4 Cl- = PbCl4-2 - -log_k 1.38 + -log_k 1.38 -delta_h 3.53 kcal - -Vm 16.4150 32.2997 -6.9452 -4.1143 2.3118 # supcrt + -Vm 16.415 32.2997 -6.9452 -4.1143 2.3118 # supcrt Pb+2 + CO3-2 = PbCO3 - -log_k 7.24 + -log_k 7.24 Pb+2 + 2 CO3-2 = Pb(CO3)2-2 - -log_k 10.64 + -log_k 10.64 Pb+2 + HCO3- = PbHCO3+ - -log_k 2.9 + -log_k 2.9 Pb+2 + SO4-2 = PbSO4 - -log_k 2.75 + -log_k 2.75 Pb+2 + 2 SO4-2 = Pb(SO4)2-2 - -log_k 3.47 -Pb+2 + 2HS- = Pb(HS)2 - -log_k 15.27 -Pb+2 + 3HS- = Pb(HS)3- - -log_k 16.57 -3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ - -log_k -23.88 + -log_k 3.47 +Pb+2 + 2 HS- = Pb(HS)2 + -log_k 15.27 +Pb+2 + 3 HS- = Pb(HS)3- + -log_k 16.57 +3 Pb+2 + 4 H2O = Pb3(OH)4+2 + 4 H+ + -log_k -23.88 -delta_h 26.5 kcal Pb+2 + NO3- = PbNO3+ - -log_k 1.17 + -log_k 1.17 Pb+2 + Br- = PbBr+ - -log_k 1.77 + -log_k 1.77 -delta_h 2.88 kcal -Pb+2 + 2Br- = PbBr2 - -log_k 1.44 +Pb+2 + 2 Br- = PbBr2 + -log_k 1.44 Pb+2 + F- = PbF+ - -log_k 1.25 -Pb+2 + 2F- = PbF2 - -log_k 2.56 -Pb+2 + 3F- = PbF3- - -log_k 3.42 -Pb+2 + 4F- = PbF4-2 - -log_k 3.1 + -log_k 1.25 +Pb+2 + 2 F- = PbF2 + -log_k 2.56 +Pb+2 + 3 F- = PbF3- + -log_k 3.42 +Pb+2 + 4 F- = PbF4-2 + -log_k 3.1 PHASES Calcite CaCO3 = CO3-2 + Ca+2 - -log_k -8.48 + -log_k -8.48 -delta_h -2.297 kcal - -analytic 17.118 -0.046528 -3496 # 0 - 250C, Ellis, 1959, Plummer and Busenberg, 1982 + -analytic 17.118 -0.046528 -3496 # 0 - 250C, Ellis, 1959, Plummer and Busenberg, 1982 -Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3) Aragonite CaCO3 = CO3-2 + Ca+2 - -log_k -8.336 + -log_k -8.336 -delta_h -2.589 kcal - -analytic -171.9773 -0.077993 2903.293 71.595 + -analytic -171.9773 -0.077993 2903.293 71.595 -Vm 34.04 Dolomite CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 - -log_k -17.09 - -delta_h -9.436 kcal - -analytic 31.283 -0.0898 -6438 # 25C: Hemingway and Robie, 1994; 50175C: Bnzeth et al., 2018, GCA 224, 262-275. + -log_k -17.09 + -delta_h -9.436 kcal + -analytic 31.283 -0.0898 -6438 # 25C: Hemingway and Robie, 1994; 50175C: Bnzeth et al., 2018, GCA 224, 262-275 -Vm 64.5 Siderite FeCO3 = Fe+2 + CO3-2 - -log_k -10.89 - -delta_h -2.480 kcal + -log_k -10.89 + -delta_h -2.48 kcal -Vm 29.2 Rhodochrosite MnCO3 = Mn+2 + CO3-2 - -log_k -11.13 - -delta_h -1.430 kcal + -log_k -11.13 + -delta_h -1.43 kcal -Vm 31.1 Strontianite SrCO3 = Sr+2 + CO3-2 - -log_k -9.271 - -delta_h -0.400 kcal - -analytic 155.0305 0.0 -7239.594 -56.58638 + -log_k -9.271 + -delta_h -0.4 kcal + -analytic 155.0305 0 -7239.594 -56.58638 -Vm 39.69 Witherite BaCO3 = Ba+2 + CO3-2 - -log_k -8.562 - -delta_h 0.703 kcal - -analytic 607.642 0.121098 -20011.25 -236.4948 + -log_k -8.562 + -delta_h 0.703 kcal + -analytic 607.642 0.121098 -20011.25 -236.4948 -Vm 46 Gypsum CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O - -log_k -4.58 + -log_k -4.58 -delta_h -0.109 kcal - -analytic 68.2401 0.0 -3221.51 -25.0627 - -analytical_expression 93.7 5.99E-03 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62 - -Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol) + -analytic 68.2401 0 -3221.51 -25.0627 + -analytical_expression 93.7 5.99E-3 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62 + -Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol) Anhydrite CaSO4 = Ca+2 + SO4-2 - -log_k -4.36 - -delta_h -1.710 kcal - -analytic 84.90 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323. + -log_k -4.36 + -delta_h -1.71 kcal + -analytic 84.9 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323 -Vm 46.1 # 136.14 / 2.95 Celestite SrSO4 = Sr+2 + SO4-2 - -log_k -6.63 + -log_k -6.63 -delta_h -4.037 kcal # -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0 - -analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464. + -analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464 -Vm 46.4 Barite BaSO4 = Ba+2 + SO4-2 - -log_k -9.97 - -delta_h 6.35 kcal - -analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960 + -log_k -9.97 + -delta_h 6.35 kcal + -analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960 -Vm 52.9 Arcanite - K2SO4 = SO4-2 + 2 K+ - log_k -1.776; -delta_h 5 kcal - -analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3 + K2SO4 = SO4-2 + 2 K+ + log_k -1.776; -delta_h 5 kcal + -analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3 # Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06 -Vm 65.5 Mirabilite - Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O - -analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3 + Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O + -analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3 Vm 216 Thenardite Na2SO4 = 2 Na+ + SO4-2 - -analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 + -analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 -Vm 52.9 Epsomite - MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O - log_k -1.74; -delta_h 10.57 kJ - -analytical_expression -3.59 6.21e-3 + MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O + log_k -1.74; -delta_h 10.57 kJ + -analytical_expression -3.59 6.21e-3 Vm 147 Hexahydrite - MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O - log_k -1.57; -delta_h 2.35 kJ - -analytical_expression -1.978 1.38e-3 + MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O + log_k -1.57; -delta_h 2.35 kJ + -analytical_expression -1.978 1.38e-3 Vm 132 Kieserite - MgSO4:H2O = Mg+2 + SO4-2 + H2O - log_k -1.16; -delta_h 9.22 kJ - -analytical_expression 29.485 -5.07e-2 0 -2.662 -7.95e5 + MgSO4:H2O = Mg+2 + SO4-2 + H2O + log_k -1.16; -delta_h 9.22 kJ + -analytical_expression 29.485 -5.07e-2 0 -2.662 -7.95e5 Vm 53.8 Hydroxyapatite Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 - -log_k -3.421 + -log_k -3.421 -delta_h -36.155 kcal -Vm 128.9 Fluorite CaF2 = Ca+2 + 2 F- - -log_k -10.6 - -delta_h 4.69 kcal - -analytic 66.348 0.0 -4298.2 -25.271 + -log_k -10.6 + -delta_h 4.69 kcal + -analytic 66.348 0 -4298.2 -25.271 -Vm 15.7 SiO2(a) SiO2 + 2 H2O = H4SiO4 - -log_k -2.71 - -delta_h 3.340 kcal - -analytic -0.26 0.0 -731.0 + -log_k -2.71 + -delta_h 3.34 kcal + -analytic -0.26 0 -731 Chalcedony SiO2 + 2 H2O = H4SiO4 - -log_k -3.55 - -delta_h 4.720 kcal - -analytic -0.09 0.0 -1032.0 + -log_k -3.55 + -delta_h 4.72 kcal + -analytic -0.09 0 -1032 -Vm 23.1 Quartz SiO2 + 2 H2O = H4SiO4 - -log_k -3.98 - -delta_h 5.990 kcal - -analytic 0.41 0.0 -1309.0 + -log_k -3.98 + -delta_h 5.99 kcal + -analytic 0.41 0 -1309 -Vm 22.67 Gibbsite Al(OH)3 + 3 H+ = Al+3 + 3 H2O - -log_k 8.11 - -delta_h -22.800 kcal + -log_k 8.11 + -delta_h -22.8 kcal -Vm 32.22 Al(OH)3(a) Al(OH)3 + 3 H+ = Al+3 + 3 H2O - -log_k 10.8 - -delta_h -26.500 kcal + -log_k 10.8 + -delta_h -26.5 kcal Kaolinite Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3 - -log_k 7.435 - -delta_h -35.300 kcal + -log_k 7.435 + -delta_h -35.3 kcal -Vm 99.35 Albite NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4 - -log_k -18.002 + -log_k -18.002 -delta_h 25.896 kcal -Vm 101.31 Anorthite CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4 - -log_k -19.714 - -delta_h 11.580 kcal + -log_k -19.714 + -delta_h 11.58 kcal -Vm 105.05 K-feldspar KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4 - -log_k -20.573 - -delta_h 30.820 kcal + -log_k -20.573 + -delta_h 30.82 kcal -Vm 108.15 K-mica KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4 - -log_k 12.703 + -log_k 12.703 -delta_h -59.376 kcal Chlorite(14A) - Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O - -log_k 68.38 + Mg5Al2Si3O10(OH)8 + 16 H+ = 5 Mg+2 + 2 Al+3 + 3 H4SiO4 + 6 H2O + -log_k 68.38 -delta_h -151.494 kcal Ca-Montmorillonite - Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ - -log_k -45.027 + Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165 Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ + -log_k -45.027 -delta_h 58.373 kcal -Vm 156.16 Talc Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 - -log_k 21.399 + -log_k 21.399 -delta_h -46.352 kcal -Vm 68.34 Illite - K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ + 0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+ - -log_k -40.267 + K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2 H2O = 0.6 K+ + 0.25 Mg+2 + 2.3 Al(OH)4- + 3.5 H4SiO4 + 1.2 H+ + -log_k -40.267 -delta_h 54.684 kcal -Vm 141.48 Chrysotile Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 - -log_k 32.2 - -delta_h -46.800 kcal - -analytic 13.248 0.0 10217.1 -6.1894 - -Vm 106.5808 # 277.11/2.60 + -log_k 32.2 + -delta_h -46.8 kcal + -analytic 13.248 0 10217.1 -6.1894 + -Vm 106.5808 # 277.11/2.60 Sepiolite - Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 - -log_k 15.760 - -delta_h -10.700 kcal + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 + -log_k 15.76 + -delta_h -10.7 kcal -Vm 143.765 Sepiolite(d) - Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 - -log_k 18.66 + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 + -log_k 18.66 Hematite Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O - -log_k -4.008 + -log_k -4.008 -delta_h -30.845 kcal -Vm 30.39 Goethite FeOOH + 3 H+ = Fe+3 + 2 H2O - -log_k -1.0 - -delta_h -14.48 kcal + -log_k -1 + -delta_h -14.48 kcal -Vm 20.84 Fe(OH)3(a) Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O - -log_k 4.891 + -log_k 4.891 Pyrite FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS- - -log_k -18.479 - -delta_h 11.300 kcal + -log_k -18.479 + -delta_h 11.3 kcal -Vm 23.48 FeS(ppt) FeS + H+ = Fe+2 + HS- - -log_k -3.915 + -log_k -3.915 Mackinawite FeS + H+ = Fe+2 + HS- - -log_k -4.648 + -log_k -4.648 -Vm 20.45 Sulfur - S + 2H+ + 2e- = H2S - -log_k 4.882 + S + 2 H+ + 2 e- = H2S + -log_k 4.882 -delta_h -9.5 kcal Vivianite Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O - -log_k -36.0 -Pyrolusite # H2O added for surface calc's + -log_k -36 +Pyrolusite # H2O added for surface calc's MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O - -log_k 41.38 - -delta_h -65.110 kcal + -log_k 41.38 + -delta_h -65.11 kcal Hausmannite Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O - -log_k 61.03 - -delta_h -100.640 kcal + -log_k 61.03 + -delta_h -100.64 kcal Manganite MnOOH + 3 H+ + e- = Mn+2 + 2 H2O - -log_k 25.34 + -log_k 25.34 Pyrochroite Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O - -log_k 15.2 + -log_k 15.2 Halite - NaCl = Cl- + Na+ - log_k 1.570 - -delta_h 1.37 + NaCl = Cl- + Na+ + log_k 1.57 + -delta_h 1.37 #-analytic -713.4616 -.1201241 37302.21 262.4583 -2106915. -Vm 27.1 Sylvite - KCl = K+ + Cl- - log_k 0.900 - -delta_h 8.5 + KCl = K+ + Cl- + log_k 0.9 + -delta_h 8.5 # -analytic 3.984 0.0 -919.55 Vm 37.5 # Gases... CO2(g) CO2 = CO2 - -log_k -1.468 + -log_k -1.468 -delta_h -4.776 kcal - -analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5 - -T_c 304.2 # critical T, K - -P_c 72.86 # critical P, atm + -analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5 + -T_c 304.2 # critical T, K + -P_c 72.86 # critical P, atm -Omega 0.225 # acentric factor H2O(g) H2O = H2O - -log_k 1.506; delta_h -44.03 kJ - -T_c 647.3; -P_c 217.60; -Omega 0.344 - -analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6 + -log_k 1.506; delta_h -44.03 kJ + -T_c 647.3; -P_c 217.6; -Omega 0.344 + -analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6 O2(g) O2 = O2 - -log_k -2.8983 - -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 - -T_c 154.6; -P_c 49.80; -Omega 0.021 + -log_k -2.8983 + -analytic -7.5001 7.8981e-3 0 0 2.0027e5 + -T_c 154.6; -P_c 49.8; -Omega 0.021 H2(g) H2 = H2 - -log_k -3.1050 - -delta_h -4.184 kJ - -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 - -T_c 33.2; -P_c 12.80; -Omega -0.225 + -log_k -3.105 + -delta_h -4.184 kJ + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 + -T_c 33.2; -P_c 12.8; -Omega -0.225 N2(g) N2 = N2 - -log_k -3.1864 - -analytic -58.453 1.818e-3 3199 17.909 -27460 - -T_c 126.2; -P_c 33.50; -Omega 0.039 + -log_k -3.1864 + -analytic -58.453 1.818e-3 3199 17.909 -27460 + -T_c 126.2; -P_c 33.5; -Omega 0.039 H2S(g) - H2S = H+ + HS- - log_k -7.93 - -delta_h 9.1 - -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 - -T_c 373.2; -P_c 88.20; -Omega 0.1 + H2S = H+ + HS- + log_k -7.93 + -delta_h 9.1 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -T_c 373.2; -P_c 88.2; -Omega 0.1 CH4(g) CH4 = CH4 -log_k -2.8 - -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100C - -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100C + -T_c 190.6; -P_c 45.4; -Omega 0.008 #Amm(g) # Amm = Amm NH3(g) NH3 = NH3 - -log_k 1.7966 - -analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192 - -T_c 405.6; -P_c 111.3; -Omega 0.25 + -log_k 1.7966 + -analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192 + -T_c 405.6; -P_c 111.3; -Omega 0.25 # redox-uncoupled gases Oxg(g) Oxg = Oxg - -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 - -T_c 154.6 ; -P_c 49.80 ; -Omega 0.021 + -analytic -7.5001 7.8981e-3 0 0 2.0027e5 + -T_c 154.6; -P_c 49.8; -Omega 0.021 Hdg(g) Hdg = Hdg - -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 - -T_c 33.2 ; -P_c 12.80 ; -Omega -0.225 + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 + -T_c 33.2; -P_c 12.8; -Omega -0.225 Ntg(g) Ntg = Ntg - -analytic -58.453 1.81800e-3 3199 17.909 -27460 - T_c 126.2 ; -P_c 33.50 ; -Omega 0.039 + -analytic -58.453 1.818e-3 3199 17.909 -27460 + T_c 126.2; -P_c 33.5; -Omega 0.039 Mtg(g) Mtg = Mtg -log_k -2.8 - -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100C - -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100C + -T_c 190.6; -P_c 45.4; -Omega 0.008 H2Sg(g) - H2Sg = H+ + HSg- - log_k -7.93 - -delta_h 9.1 - -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 - -T_c 373.2 ; -P_c 88.20 ; -Omega 0.1 + H2Sg = H+ + HSg- + log_k -7.93 + -delta_h 9.1 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -T_c 373.2; -P_c 88.2; -Omega 0.1 Melanterite FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2 - -log_k -2.209 - -delta_h 4.910 kcal - -analytic 1.447 -0.004153 0.0 0.0 -214949.0 + -log_k -2.209 + -delta_h 4.91 kcal + -analytic 1.447 -0.004153 0 0 -214949 Alunite - KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6H2O - -log_k -1.4 - -delta_h -50.250 kcal + KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O + -log_k -1.4 + -delta_h -50.25 kcal Jarosite-K KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2 - -log_k -9.21 - -delta_h -31.280 kcal + -log_k -9.21 + -delta_h -31.28 kcal Zn(OH)2(e) Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O - -log_k 11.5 + -log_k 11.5 Smithsonite ZnCO3 = Zn+2 + CO3-2 - -log_k -10.0 - -delta_h -4.36 kcal + -log_k -10 + -delta_h -4.36 kcal Sphalerite ZnS + H+ = Zn+2 + HS- - -log_k -11.618 - -delta_h 8.250 kcal -Willemite 289 - Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4 - -log_k 15.33 + -log_k -11.618 + -delta_h 8.25 kcal +Willemite 289 + Zn2SiO4 + 4 H+ = 2 Zn+2 + H4SiO4 + -log_k 15.33 -delta_h -33.37 kcal Cd(OH)2 Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O - -log_k 13.65 + -log_k 13.65 Otavite 315 CdCO3 = Cd+2 + CO3-2 - -log_k -12.1 + -log_k -12.1 -delta_h -0.019 kcal -CdSiO3 328 - CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4 - -log_k 9.06 +CdSiO3 328 + CdSiO3 + H2O + 2 H+ = Cd+2 + H4SiO4 + -log_k 9.06 -delta_h -16.63 kcal -CdSO4 329 +CdSO4 329 CdSO4 = Cd+2 + SO4-2 - -log_k -0.1 + -log_k -0.1 -delta_h -14.74 kcal -Cerussite 365 +Cerussite 365 PbCO3 = Pb+2 + CO3-2 - -log_k -13.13 - -delta_h 4.86 kcal -Anglesite 384 + -log_k -13.13 + -delta_h 4.86 kcal +Anglesite 384 PbSO4 = Pb+2 + SO4-2 - -log_k -7.79 - -delta_h 2.15 kcal + -log_k -7.79 + -delta_h 2.15 kcal Pb(OH)2 389 - Pb(OH)2 + 2H+ = Pb+2 + 2H2O - -log_k 8.15 + Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O + -log_k 8.15 -delta_h -13.99 kcal EXCHANGE_MASTER_SPECIES - X X- + X X- EXCHANGE_SPECIES X- = X- - -log_k 0.0 + -log_k 0 Na+ + X- = NaX - -log_k 0.0 - -gamma 4.08 0.082 + -log_k 0 + -gamma 4.08 0.082 K+ + X- = KX - -log_k 0.7 - -gamma 3.5 0.015 - -delta_h -4.3 # Jardine & Sparks, 1984 + -log_k 0.7 + -gamma 3.5 0.015 + -delta_h -4.3 # Jardine & Sparks, 1984 Li+ + X- = LiX - -log_k -0.08 - -gamma 6.0 0 - -delta_h 1.4 # Merriam & Thomas, 1956 + -log_k -0.08 + -gamma 6 0 + -delta_h 1.4 # Merriam & Thomas, 1956 # !!!!! # H+ + X- = HX @@ -1355,65 +1359,65 @@ EXCHANGE_SPECIES # AmmH+ + X- = AmmHX NH4+ + X- = NH4X - -log_k 0.6 - -gamma 2.5 0 - -delta_h -2.4 # Laudelout et al., 1968 + -log_k 0.6 + -gamma 2.5 0 + -delta_h -2.4 # Laudelout et al., 1968 - Ca+2 + 2X- = CaX2 - -log_k 0.8 - -gamma 5.0 0.165 - -delta_h 7.2 # Van Bladel & Gheyl, 1980 + Ca+2 + 2 X- = CaX2 + -log_k 0.8 + -gamma 5 0.165 + -delta_h 7.2 # Van Bladel & Gheyl, 1980 - Mg+2 + 2X- = MgX2 - -log_k 0.6 - -gamma 5.5 0.2 - -delta_h 7.4 # Laudelout et al., 1968 + Mg+2 + 2 X- = MgX2 + -log_k 0.6 + -gamma 5.5 0.2 + -delta_h 7.4 # Laudelout et al., 1968 - Sr+2 + 2X- = SrX2 - -log_k 0.91 - -gamma 5.26 0.121 - -delta_h 5.5 # Laudelout et al., 1968 + Sr+2 + 2 X- = SrX2 + -log_k 0.91 + -gamma 5.26 0.121 + -delta_h 5.5 # Laudelout et al., 1968 - Ba+2 + 2X- = BaX2 - -log_k 0.91 - -gamma 4.0 0.153 - -delta_h 4.5 # Laudelout et al., 1968 + Ba+2 + 2 X- = BaX2 + -log_k 0.91 + -gamma 4 0.153 + -delta_h 4.5 # Laudelout et al., 1968 - Mn+2 + 2X- = MnX2 - -log_k 0.52 - -gamma 6.0 0 + Mn+2 + 2 X- = MnX2 + -log_k 0.52 + -gamma 6 0 - Fe+2 + 2X- = FeX2 - -log_k 0.44 - -gamma 6.0 0 + Fe+2 + 2 X- = FeX2 + -log_k 0.44 + -gamma 6 0 - Cu+2 + 2X- = CuX2 - -log_k 0.6 - -gamma 6.0 0 + Cu+2 + 2 X- = CuX2 + -log_k 0.6 + -gamma 6 0 - Zn+2 + 2X- = ZnX2 - -log_k 0.8 - -gamma 5.0 0 + Zn+2 + 2 X- = ZnX2 + -log_k 0.8 + -gamma 5 0 - Cd+2 + 2X- = CdX2 - -log_k 0.8 - -gamma 0.0 0 + Cd+2 + 2 X- = CdX2 + -log_k 0.8 + -gamma 0 0 - Pb+2 + 2X- = PbX2 - -log_k 1.05 - -gamma 0.0 0 + Pb+2 + 2 X- = PbX2 + -log_k 1.05 + -gamma 0 0 - Al+3 + 3X- = AlX3 - -log_k 0.41 - -gamma 9.0 0 + Al+3 + 3 X- = AlX3 + -log_k 0.41 + -gamma 9 0 - AlOH+2 + 2X- = AlOHX2 - -log_k 0.89 - -gamma 0.0 0 + AlOH+2 + 2 X- = AlOHX2 + -log_k 0.89 + -gamma 0 0 SURFACE_MASTER_SPECIES - Hfo_s Hfo_sOH - Hfo_w Hfo_wOH + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH SURFACE_SPECIES # All surface data from # Dzombak and Morel, 1990 @@ -1424,24 +1428,24 @@ SURFACE_SPECIES # strong binding site--Hfo_s, Hfo_sOH = Hfo_sOH - -log_k 0 + -log_k 0 Hfo_sOH + H+ = Hfo_sOH2+ - -log_k 7.29 # = pKa1,int + -log_k 7.29 # = pKa1,int Hfo_sOH = Hfo_sO- + H+ - -log_k -8.93 # = -pKa2,int + -log_k -8.93 # = -pKa2,int # weak binding site--Hfo_w Hfo_wOH = Hfo_wOH - -log_k 0 + -log_k 0 Hfo_wOH + H+ = Hfo_wOH2+ - -log_k 7.29 # = pKa1,int + -log_k 7.29 # = pKa1,int Hfo_wOH = Hfo_wO- + H+ - -log_k -8.93 # = -pKa2,int + -log_k -8.93 # = -pKa2,int ############################################### # CATIONS # ############################################### @@ -1450,52 +1454,52 @@ SURFACE_SPECIES # # Calcium Hfo_sOH + Ca+2 = Hfo_sOHCa+2 - -log_k 4.97 + -log_k 4.97 Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ -log_k -5.85 # Strontium Hfo_sOH + Sr+2 = Hfo_sOHSr+2 - -log_k 5.01 + -log_k 5.01 Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ -log_k -6.58 - Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+ + Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2 H+ -log_k -17.6 # Barium Hfo_sOH + Ba+2 = Hfo_sOHBa+2 - -log_k 5.46 + -log_k 5.46 Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ - -log_k -7.2 # table 10.5 + -log_k -7.2 # table 10.5 # # Cations from table 10.2 # # Cadmium Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ - -log_k 0.47 + -log_k 0.47 Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ - -log_k -2.91 + -log_k -2.91 # Zinc Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ - -log_k 0.99 + -log_k 0.99 Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ - -log_k -1.99 + -log_k -1.99 # Copper Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ - -log_k 2.89 + -log_k 2.89 Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ - -log_k 0.6 # table 10.5 + -log_k 0.6 # table 10.5 # Lead Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ - -log_k 4.65 + -log_k 4.65 Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ - -log_k 0.3 # table 10.5 + -log_k 0.3 # table 10.5 # # Derived constants table 10.5 # @@ -1504,18 +1508,18 @@ SURFACE_SPECIES -log_k -4.6 # Manganese Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ - -log_k -0.4 # table 10.5 + -log_k -0.4 # table 10.5 Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ - -log_k -3.5 # table 10.5 + -log_k -3.5 # table 10.5 # Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096 Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ - -log_k -0.95 + -log_k -0.95 # Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ -log_k -2.98 - Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+ + Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2 H+ -log_k -11.55 ############################################### # ANIONS # @@ -1524,51 +1528,51 @@ SURFACE_SPECIES # Anions from table 10.6 # # Phosphate - Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O - -log_k 31.29 + Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O + -log_k 31.29 - Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O - -log_k 25.39 + Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O + -log_k 25.39 Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O - -log_k 17.72 + -log_k 17.72 # # Anions from table 10.7 # # Borate Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O - -log_k 0.62 + -log_k 0.62 # # Anions from table 10.8 # # Sulfate Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O - -log_k 7.78 + -log_k 7.78 Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 - -log_k 0.79 + -log_k 0.79 # # Derived constants table 10.10 # Hfo_wOH + F- + H+ = Hfo_wF + H2O - -log_k 8.7 + -log_k 8.7 Hfo_wOH + F- = Hfo_wOHF- - -log_k 1.6 + -log_k 1.6 # # Carbonate: Van Geen et al., 1994 reoptimized for D&M model # Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O - -log_k 12.56 + -log_k 12.56 - Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O - -log_k 20.62 + Hfo_wOH + CO3-2 + 2 H+ = Hfo_wHCO3 + H2O + -log_k 20.62 # # Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422. # - Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 - Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22 - Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69 + Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 + Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22 + Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69 MEAN_GAMMAS CaCl2 Ca+2 1 Cl- 2 @@ -1610,15 +1614,15 @@ RATES Quartz -start -1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683 -2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol -3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259) -4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz -5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35 +1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683 +2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol +3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259) +4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz +5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35 10 dif_temp = 1/TK - 1/298 20 pk_w = 13.7 + 4700.4 * dif_temp -40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) +40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) # Integrate... 50 SAVE moles * TIME -end @@ -1663,38 +1667,38 @@ Quartz K-feldspar -start -1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 -2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar -3 REM PARM(2) = Adjusts lab rate to field rate -4 REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) -5 REM K-Feldspar parameters -10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3 -20 RESTORE 10 -30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH -40 DATA 3500, 2000, 2500, 2000 -50 RESTORE 40 -60 READ e_H, e_H2O, e_OH, e_CO2 -70 pk_CO2 = 13 -80 n_CO2 = 0.6 +1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 +2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar +3 REM PARM(2) = Adjusts lab rate to field rate +4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) +5 REM K-Feldspar parameters +10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3 +20 RESTORE 10 +30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH +40 DATA 3500, 2000, 2500, 2000 +50 RESTORE 40 +60 READ e_H, e_H2O, e_OH, e_CO2 +70 pk_CO2 = 13 +80 n_CO2 = 0.6 100 REM Generic rate follows 110 dif_temp = 1/TK - 1/281 -120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") 130 REM rate by H+ -140 pk_H = pk_H + e_H * dif_temp -150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) +140 pk_H = pk_H + e_H * dif_temp +150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) 160 REM rate by hydrolysis -170 pk_H2O = pk_H2O + e_H2O * dif_temp +170 pk_H2O = pk_H2O + e_H2O * dif_temp 180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) 190 REM rate by OH- -200 pk_OH = pk_OH + e_OH * dif_temp -210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH +200 pk_OH = pk_OH + e_OH * dif_temp +210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH 220 REM rate by CO2 -230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp +230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 -250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 -260 area = PARM(1) * M0 *(M/M0)^0.67 -270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) -280 moles = rate * TIME +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) +280 moles = rate * TIME 290 SAVE moles -end @@ -1738,38 +1742,38 @@ K-feldspar Albite -start -1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 -2 REM PARM(1) = Specific area of Albite m^2/mol Albite -3 REM PARM(2) = Adjusts lab rate to field rate -4 REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) -5 REM Albite parameters -10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3 -20 RESTORE 10 -30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH -40 DATA 3500, 2000, 2500, 2000 -50 RESTORE 40 -60 READ e_H, e_H2O, e_OH, e_CO2 -70 pk_CO2 = 13 -80 n_CO2 = 0.6 +1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 +2 REM PARM(1) = Specific area of Albite m^2/mol Albite +3 REM PARM(2) = Adjusts lab rate to field rate +4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) +5 REM Albite parameters +10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3 +20 RESTORE 10 +30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH +40 DATA 3500, 2000, 2500, 2000 +50 RESTORE 40 +60 READ e_H, e_H2O, e_OH, e_CO2 +70 pk_CO2 = 13 +80 n_CO2 = 0.6 100 REM Generic rate follows 110 dif_temp = 1/TK - 1/281 -120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") 130 REM rate by H+ -140 pk_H = pk_H + e_H * dif_temp -150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) +140 pk_H = pk_H + e_H * dif_temp +150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) 160 REM rate by hydrolysis -170 pk_H2O = pk_H2O + e_H2O * dif_temp +170 pk_H2O = pk_H2O + e_H2O * dif_temp 180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) 190 REM rate by OH- -200 pk_OH = pk_OH + e_OH * dif_temp -210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH +200 pk_OH = pk_OH + e_OH * dif_temp +210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH 220 REM rate by CO2 -230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp +230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 -250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 -260 area = PARM(1) * M0 *(M/M0)^0.67 -270 rate = PARM(2) * area * rate * (1-SR("Albite")) -280 moles = rate * TIME +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("Albite")) +280 moles = rate * TIME 290 SAVE moles -end @@ -1777,7 +1781,7 @@ Albite #Calcite ######## # Example of KINETICS data block for calcite rate, -# in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257. +# in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257 # KINETICS 1 # Calcite # -tol 1e-8 @@ -1788,16 +1792,16 @@ Albite Calcite -start -1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite -2 REM PARM(2) = exponent for M/M0 +1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite +2 REM PARM(2) = exponent for M/M0 -10 si_cc = SI("Calcite") -20 IF (M <= 0 and si_cc < 0) THEN GOTO 200 -30 k1 = 10^(0.198 - 444.0 / TK ) -40 k2 = 10^(2.84 - 2177.0 /TK ) -50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317.0 / TK) -60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737.0 / TK ) -80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M +10 si_cc = SI("Calcite") +20 IF (M <= 0 and si_cc < 0) THEN GOTO 200 +30 k1 = 10^(0.198 - 444 / TK ) +40 k2 = 10^(2.84 - 2177 /TK ) +50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317 / TK) +60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737 / TK ) +80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M 110 rate = area * (k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O")) 120 rate = rate * (1 - 10^(2/3*si_cc)) 130 moles = rate * 0.001 * TIME # convert from mmol to mol @@ -1822,18 +1826,18 @@ Calcite # -time 1 day in 10 Pyrite -start -1 REM Williamson and Rimstidt, 1994 -2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) -3 REM PARM(2) = exp for (M/M0) -4 REM PARM(3) = exp for O2 -5 REM PARM(4) = exp for H+ +1 REM Williamson and Rimstidt, 1994 +2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) +3 REM PARM(2) = exp for (M/M0) +4 REM PARM(3) = exp for O2 +5 REM PARM(4) = exp for H+ -10 REM Dissolution in presence of DO -20 if (M <= 0) THEN GOTO 200 -30 if (SI("Pyrite") >= 0) THEN GOTO 200 -40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+") -50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0) -60 moles = 10^(log_area + log_rate) * TIME +10 REM Dissolution in presence of DO +20 if (M <= 0) THEN GOTO 200 +30 if (SI("Pyrite") >= 0) THEN GOTO 200 +40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+") +50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0) +60 moles = 10^(log_area + log_rate) * TIME 200 SAVE moles -end @@ -1850,19 +1854,19 @@ Pyrite # -time 30 year in 15 Organic_C -start -1 REM Additive Monod kinetics for SOC (sediment organic carbon) -2 REM Electron acceptors: O2, NO3, and SO4 +1 REM Additive Monod kinetics for SOC (sediment organic carbon) +2 REM Electron acceptors: O2, NO3, and SO4 -10 if (M <= 0) THEN GOTO 200 -20 mO2 = MOL("O2") -30 mNO3 = TOT("N(5)") -40 mSO4 = TOT("S(6)") -50 k_O2 = 1.57e-9 # 1/sec -60 k_NO3 = 1.67e-11 # 1/sec -70 k_SO4 = 1.e-13 # 1/sec -80 rate = k_O2 * mO2/(2.94e-4 + mO2) -90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3) -100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4) +10 if (M <= 0) THEN GOTO 200 +20 mO2 = MOL("O2") +30 mNO3 = TOT("N(5)") +40 mSO4 = TOT("S(6)") +50 k_O2 = 1.57e-9 # 1/sec +60 k_NO3 = 1.67e-11 # 1/sec +70 k_SO4 = 1.e-13 # 1/sec +80 rate = k_O2 * mO2/(2.94e-4 + mO2) +90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3) +100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4) 110 moles = rate * M * (M/M0) * TIME 200 SAVE moles -end @@ -1883,14 +1887,14 @@ Organic_C # -time 0.5 day in 10 Pyrolusite -start -10 if (M <= 0) THEN GOTO 200 -20 sr_pl = SR("Pyrolusite") -30 if (sr_pl > 1) THEN GOTO 100 -40 REM sr_pl <= 1, undersaturated -50 Fe_t = TOT("Fe(2)") -60 if Fe_t < 1e-8 then goto 200 -70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl) -80 GOTO 200 +10 if (M <= 0) THEN GOTO 200 +20 sr_pl = SR("Pyrolusite") +30 if (sr_pl > 1) THEN GOTO 100 +40 REM sr_pl <= 1, undersaturated +50 Fe_t = TOT("Fe(2)") +60 if Fe_t < 1e-8 then goto 200 +70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl) +80 GOTO 200 100 REM sr_pl > 1, supersaturated 110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME 200 SAVE moles * SOLN_VOL @@ -1898,11 +1902,11 @@ Pyrolusite END # ============================================================================================= -#(a) means amorphous. (d) means disordered, or less crystalline. -#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt), -#precipitated, indicates an initial precipitate that is less crystalline. +#(a) means amorphous. (d) means disordered, or less crystalline. +#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt), +#precipitated, indicates an initial precipitate that is less crystalline. #Zn(OH)2(e) indicates a specific crystal form, epsilon. -# ============================================================================================= +# ============================================================================================= # For the reaction aA + bB = cC + dD, # with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B), # PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT). diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat index 6dfc1de9..96df4d41 100644 --- a/phreeqc_rates.dat +++ b/phreeqc_rates.dat @@ -1,3 +1,7 @@ +# File 1 = C:\GitPrograms\phreeqc3-1\database\phreeqc_rates.dat, 16/05/2024 09:28, 3160 lines, 110660 bytes, md5=d5a6c0cc3a36342ad14ea953f26a23ec +# Created 17 May 2024 14:30:43 +# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "phreeqc_rates.dat" + # PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Augmented with kinetic rates for minerals from compilations. Based on: # diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. # Details are given at the end of this file. @@ -6,64 +10,64 @@ SOLUTION_MASTER_SPECIES # #element species alk gfw_formula element_gfw # -H H+ -1.0 H 1.008 -H(0) H2 0 H -H(1) H+ -1.0 H -E e- 0 0 0 -O H2O 0 O 16.0 -O(0) O2 0 O -O(-2) H2O 0 0 -Ca Ca+2 0 Ca 40.08 -Mg Mg+2 0 Mg 24.312 -Na Na+ 0 Na 22.9898 -K K+ 0 K 39.102 -Fe Fe+2 0 Fe 55.847 -Fe(+2) Fe+2 0 Fe -Fe(+3) Fe+3 -2.0 Fe -Mn Mn+2 0 Mn 54.938 -Mn(+2) Mn+2 0 Mn -Mn(+3) Mn+3 0 Mn -Al Al+3 0 Al 26.9815 -Ba Ba+2 0 Ba 137.34 -Sr Sr+2 0 Sr 87.62 -Si H4SiO4 0 SiO2 28.0843 -Cl Cl- 0 Cl 35.453 -C CO3-2 2.0 HCO3 12.0111 -C(+4) CO3-2 2.0 HCO3 -C(-4) CH4 0 CH4 -Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05 -S SO4-2 0 SO4 32.064 -S(6) SO4-2 0 SO4 -S(-2) HS- 1.0 S -N NO3- 0 N 14.0067 -N(+5) NO3- 0 N -N(+3) NO2- 0 N -N(0) N2 0 N -N(-3) NH4+ 0 N 14.0067 -#Amm AmmH+ 0 AmmH 17.031 -B H3BO3 0 B 10.81 -P PO4-3 2.0 P 30.9738 -F F- 0 F 18.9984 -Li Li+ 0 Li 6.939 -Br Br- 0 Br 79.904 -Zn Zn+2 0 Zn 65.37 -Cd Cd+2 0 Cd 112.4 -Pb Pb+2 0 Pb 207.19 -Cu Cu+2 0 Cu 63.546 -Cu(+2) Cu+2 0 Cu -Cu(+1) Cu+1 0 Cu -# redox-uncoupled gases -Hdg Hdg 0 Hdg 2.016 # H2 gas -Oxg Oxg 0 Oxg 32 # O2 gas -Mtg Mtg 0 Mtg 16.032 # CH4 gas -Sg H2Sg 0.0 H2Sg 32.064 # H2S gas -Ntg Ntg 0 Ntg 28.0134 # N2 gas - +H H+ -1 H 1.008 +H(0) H2 0 H +H(1) H+ -1 H +E e- 1 0 0 +O H2O 0 O 16 +O(0) O2 0 O +O(-2) H2O 0 0 +Ca Ca+2 0 Ca 40.08 +Mg Mg+2 0 Mg 24.312 +Na Na+ 0 Na 22.9898 +K K+ 0 K 39.102 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe +Fe(+3) Fe+3 -2 Fe +Mn Mn+2 0 Mn 54.938 +Mn(+2) Mn+2 0 Mn +Mn(+3) Mn+3 0 Mn +Al Al+3 0 Al 26.9815 +Ba Ba+2 0 Ba 137.34 +Sr Sr+2 0 Sr 87.62 +Si H4SiO4 0 SiO2 28.0843 +Cl Cl- 0 Cl 35.453 +C CO3-2 2 HCO3 12.0111 +C(+4) CO3-2 2 HCO3 +C(-4) CH4 0 CH4 +Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05 +S SO4-2 0 SO4 32.064 +S(6) SO4-2 0 SO4 +S(-2) HS- 1 S +N NO3- 0 N 14.0067 +N(+5) NO3- 0 N +N(+3) NO2- 0 N +N(0) N2 0 N +N(-3) NH4+ 0 N 14.0067 +#Amm AmmH+ 0 AmmH 17.031 +B H3BO3 0 B 10.81 +P PO4-3 2 P 30.9738 +F F- 0 F 18.9984 +Li Li+ 0 Li 6.939 +Br Br- 0 Br 79.904 +Zn Zn+2 0 Zn 65.37 +Cd Cd+2 0 Cd 112.4 +Pb Pb+2 0 Pb 207.19 +Cu Cu+2 0 Cu 63.546 +Cu(+2) Cu+2 0 Cu +Cu(+1) Cu+1 0 Cu +# redox-uncoupled gases +Hdg Hdg 0 Hdg 2.016 # H2 gas +Oxg Oxg 0 Oxg 32 # O2 gas +Mtg Mtg 0 Mtg 16.032 # CH4 gas +Sg H2Sg 0 H2Sg 32.064 # H2S gas +Ntg Ntg 0 Ntg 28.0134 # N2 gas + SOLUTION_SPECIES H+ = H+ - -gamma 9.0 0 - -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 # for viscosity parameters see ref. 4 - -dw 9.31e-9 838 16.315 0 2.376 24.01 0 + -gamma 9 0 + -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4 + -dw 9.31e-9 838 16.315 0 2.376 24.01 0 # Dw(25 C) dw_T a a2 visc a3 a_v_dif # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif @@ -76,243 +80,243 @@ H+ = H+ # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT. e- = e- H2O = H2O - -dw 2.299e-9 -254 + -dw 2.299e-9 -254 # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence Li+ = Li+ - -gamma 6.0 0 # The apparent volume parameters are defined in ref. 1 & 2 - -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138 - -viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl - -dw 1.03e-9 -14 4.03 0.8341 1.679 + -gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2 + -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138 + -viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl + -dw 1.03e-9 -14 4.03 0.8341 1.679 Na+ = Na+ - -gamma 4.0 0.075 - -gamma 4.08 0.082 # halite solubility - -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 + -gamma 4 0.075 + -gamma 4.08 0.082 # halite solubility + -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 # for densities (rho) when I > 3. - -viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062 - -dw 1.33e-9 75 3.627 0 0.7037 + -viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062 + -dw 1.33e-9 75 3.627 0 0.7037 K+ = K+ - -gamma 3.5 0.015 - -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 - -viscosity 0.116 -0.191 1.52e-2 1.40e-2 2.59e-2 0.9028 - -dw 1.96e-9 254 3.484 0 0.1964 + -gamma 3.5 0.015 + -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 + -viscosity 0.116 -0.191 1.52e-2 1.4e-2 2.59e-2 0.9028 + -dw 1.96e-9 254 3.484 0 0.1964 Mg+2 = Mg+2 - -gamma 5.5 0.20 - -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 - -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 - -dw 0.705e-9 -4 5.569 0 1.047 + -gamma 5.5 0.2 + -Vm -1.41 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 + -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 + -dw 0.705e-9 -4 5.569 0 1.047 Ca+2 = Ca+2 - -gamma 5.0 0.1650 - -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 - -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.30 # ref. 4, CaCl2 < 6 M - -dw 0.792e-9 34 5.411 0 1.046 + -gamma 5 0.165 + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1 + -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.3 # ref. 4, CaCl2 < 6 M + -dw 0.792e-9 34 5.411 0 1.046 Sr+2 = Sr+2 - -gamma 5.260 0.121 - -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 - -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 - -dw 0.794e-9 160 0.680 0.767 1e-9 0.912 + -gamma 5.26 0.121 + -Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97 + -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 + -dw 0.794e-9 160 0.68 0.767 1e-9 0.912 Ba+2 = Ba+2 - -gamma 5.0 0 - -gamma 4.0 0.153 # Barite solubility - -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 - -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768 - -dw 0.848e-9 174 10.53 0 3.0 + -gamma 5 0 + -gamma 4 0.153 # Barite solubility + -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 + -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768 + -dw 0.848e-9 174 10.53 0 3 Fe+2 = Fe+2 - -gamma 6.0 0 - -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 - -dw 0.719e-9 + -gamma 6 0 + -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 + -dw 0.719e-9 Mn+2 = Mn+2 - -gamma 6.0 0 - -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 - -dw 0.688e-9 + -gamma 6 0 + -Vm -1.1 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 + -dw 0.688e-9 Al+3 = Al+3 - -gamma 9.0 0 - -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353. - -dw 0.559e-9 + -gamma 9 0 + -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353 + -dw 0.559e-9 H4SiO4 = H4SiO4 - -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 - -dw 1.10e-9 + -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt 2*H2O in a1 + -dw 1.1e-9 Cl- = Cl- - -gamma 3.5 0.015 - -gamma 3.63 0.017 # cf. pitzer.dat - -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 - -viscosity 0 0 0 0 0 0 1 # the reference solute - -dw 2.033e-9 216 3.160 0.2071 0.7432 + -gamma 3.5 0.015 + -gamma 3.63 0.017 # cf. pitzer.dat + -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 + -viscosity 0 0 0 0 0 0 1 # the reference solute + -dw 2.033e-9 216 3.16 0.2071 0.7432 CO3-2 = CO3-2 - -gamma 5.4 0 - -Vm 6.09 -2.78 -0.405 -5.30 5.02 0 0.169 101 -1.38e-2 0.9316 - -viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147 - -dw 0.955e-9 -103 2.246 7.13e-2 0.3686 + -gamma 5.4 0 + -Vm 6.09 -2.78 -0.405 -5.3 5.02 0 0.169 101 -1.38e-2 0.9316 + -viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147 + -dw 0.955e-9 -103 2.246 7.13e-2 0.3686 SO4-2 = SO4-2 - -gamma 5.0 -0.04 - -Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC - -viscosity -0.30 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605 - -dw 1.07e-9 -114 17 6.02e-2 4.94e-2 + -gamma 5 -0.04 + -Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC + -viscosity -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605 + -dw 1.07e-9 -114 17 6.02e-2 4.94e-2 NO3- = NO3- - -gamma 3.0 0 - -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 - -viscosity 8.37e-2 -0.458 1.54e-2 0.340 1.79e-2 5.02e-2 0.7381 - -dw 1.90e-9 104 1.11 + -gamma 3 0 + -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 + -viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381 + -dw 1.9e-9 104 1.11 #AmmH+ = AmmH+ # -gamma 2.5 0 # -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 # -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 # -dw 1.98e-9 178 3.747 0 1.220 H3BO3 = H3BO3 - -Vm 7.0643 8.8547 3.5844 -3.1451 -0.20 # supcrt - -dw 1.1e-9 + -Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt + -dw 1.1e-9 PO4-3 = PO4-3 - -gamma 4.0 0 - -Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 - -dw 0.612e-9 + -gamma 4 0 + -Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 + -dw 0.612e-9 F- = F- - -gamma 3.5 0 - -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 - -viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586 - -dw 1.46e-9 -36 4.352 + -gamma 3.5 0 + -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 + -viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586 + -dw 1.46e-9 -36 4.352 Br- = Br- - -gamma 3.0 0 - -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 - -viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.820 - -dw 2.01e-9 139 2.94 0 1.304 + -gamma 3 0 + -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 + -viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.82 + -dw 2.01e-9 139 2.94 0 1.304 Zn+2 = Zn+2 - -gamma 5.0 0 - -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 - -dw 0.715e-9 + -gamma 5 0 + -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 + -dw 0.715e-9 Cd+2 = Cd+2 - -Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1 - -dw 0.717e-9 + -Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1 + -dw 0.717e-9 Pb+2 = Pb+2 - -Vm -0.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt - -dw 0.945e-9 + -Vm -0.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt + -dw 0.945e-9 Cu+2 = Cu+2 - -gamma 6.0 0 - -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 - -dw 0.733e-9 + -gamma 6 0 + -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 + -dw 0.733e-9 # redox-uncoupled gases Hdg = Hdg # H2 - -Vm 6.52 0.78 0.12 # supcrt - -dw 5.13e-9 + -Vm 6.52 0.78 0.12 # supcrt + -dw 5.13e-9 Oxg = Oxg # O2 - -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt - -dw 2.35e-9 + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -dw 2.35e-9 Mtg = Mtg # CH4 - -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 - -dw 1.85e-9 + -Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 1.85e-9 Ntg = Ntg # N2 - -Vm 7 # Pray et al., 1952, IEC 44. 1146 - -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 + -Vm 7 # Pray et al., 1952, IEC 44 1146 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 H2Sg = H2Sg # H2S - -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 - -dw 2.1e-9 + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 2.1e-9 # aqueous species H2O = OH- + H+ - -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 - -gamma 3.5 0 - -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 - -viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH - -dw 5.27e-9 478 0.8695 + -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 + -gamma 3.5 0 + -Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1 + -viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH + -dw 5.27e-9 478 0.8695 2 H2O = O2 + 4 H+ + 4 e- - -log_k -86.08 + -log_k -86.08 -delta_h 134.79 kcal - -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt - -dw 2.35e-9 + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -dw 2.35e-9 2 H+ + 2 e- = H2 - -log_k -3.15 + -log_k -3.15 -delta_h -1.759 kcal - -Vm 6.52 0.78 0.12 # supcrt - -dw 5.13e-9 + -Vm 6.52 0.78 0.12 # supcrt + -dw 5.13e-9 H+ + Cl- = HCl - -log_k -0.5 - -analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50C - -gamma 0 0.4256 - -viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223 + -log_k -0.5 + -analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50C + -gamma 0 0.4256 + -viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223 CO3-2 + H+ = HCO3- - -log_k 10.329; -delta_h -3.561 kcal - -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 - -gamma 5.4 0 - -Vm 10.26 -2.92 -12.58 -0.241 2.23 0 -5.49 320 2.83e-2 1.144 - -viscosity -0.6 1.366 -1.216e-2 0e-2 3.139e-2 -1.135 1.253 - -dw 1.18e-9 -190 11.386 + -log_k 10.329; -delta_h -3.561 kcal + -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 + -gamma 5.4 0 + -Vm 10.26 -2.92 -12.58 -0.241 2.23 0 -5.49 320 2.83e-2 1.144 + -viscosity -0.6 1.366 -1.216e-2 0e-2 3.139e-2 -1.135 1.253 + -dw 1.18e-9 -190 11.386 CO3-2 + 2 H+ = CO2 + H2O - -log_k 16.681 + -log_k 16.681 -delta_h -5.738 kcal - -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 - -Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171 - -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 - -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 -2CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T - -log_k -1.8 - -analytical_expression 8.68 -0.0103 -2190 - -Vm 14.58 1.84 4.14 -2.46 -3.20 - -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 + -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 + -Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171 + -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 +2 CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T + -log_k -1.8 + -analytical_expression 8.68 -0.0103 -2190 + -Vm 14.58 1.84 4.14 -2.46 -3.2 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O - -log_k 41.071 + -log_k 41.071 -delta_h -61.039 kcal - -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 - -dw 1.85e-9 + -Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 1.85e-9 SO4-2 + H+ = HSO4- - -log_k 1.988; -delta_h 3.85 kcal - -analytic -56.889 0.006473 2307.9 19.8858 - -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 - -viscosity 0.5 -6.97e-2 6.07e-2 1e-5 -0.1333 0.4865 0.7987 - -dw 1.22e-9 1000 15.0 2.861 + -log_k 1.988; -delta_h 3.85 kcal + -analytic -56.889 0.006473 2307.9 19.8858 + -Vm 8.2 9.259 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 + -viscosity 0.5 -6.97e-2 6.07e-2 1e-5 -0.1333 0.4865 0.7987 + -dw 1.22e-9 1000 15 2.861 HS- = S-2 + H+ - -log_k -12.918 - -delta_h 12.1 kcal - -gamma 5.0 0 - -dw 0.731e-9 + -log_k -12.918 + -delta_h 12.1 kcal + -gamma 5 0 + -dw 0.731e-9 SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O - -log_k 33.65 - -delta_h -60.140 kcal - -gamma 3.5 0 - -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt - -dw 1.73e-9 + -log_k 33.65 + -delta_h -60.14 kcal + -gamma 3.5 0 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt + -dw 1.73e-9 HS- + H+ = H2S - -log_k 6.994; -delta_h -5.30 kcal - -analytical -11.17 0.02386 3279.0 - -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 - -dw 2.1e-9 -2H2S = (H2S)2 # activity correction for H2S solubility at high P, T - -analytical_expression 10.227 -0.01384 -2200 - -Vm 36.41 -71.95 0 0 2.58 - -dw 2.1e-9 + -log_k 6.994; -delta_h -5.3 kcal + -analytical -11.17 0.02386 3279 + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 2.1e-9 +2 H2S = (H2S)2 # activity correction for H2S solubility at high P, T + -analytical_expression 10.227 -0.01384 -2200 + -Vm 36.41 -71.95 0 0 2.58 + -dw 2.1e-9 H2Sg = HSg- + H+ - -log_k -6.994; -delta_h 5.30 kcal - -analytical_expression 11.17 -0.02386 -3279.0 - -gamma 3.5 0 - -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt - -dw 1.73e-9 -2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T - -analytical_expression 10.227 -0.01384 -2200 - -Vm 36.41 -71.95 0 0 2.58 - -dw 2.1e-9 + -log_k -6.994; -delta_h 5.3 kcal + -analytical_expression 11.17 -0.02386 -3279 + -gamma 3.5 0 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt + -dw 1.73e-9 +2 H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T + -analytical_expression 10.227 -0.01384 -2200 + -Vm 36.41 -71.95 0 0 2.58 + -dw 2.1e-9 NO3- + 2 H+ + 2 e- = NO2- + H2O - -log_k 28.570 - -delta_h -43.760 kcal - -gamma 3.0 0 - -Vm 5.5864 5.8590 3.4472 -3.0212 1.1847 # supcrt - -dw 1.91e-9 + -log_k 28.57 + -delta_h -43.76 kcal + -gamma 3 0 + -Vm 5.5864 5.859 3.4472 -3.0212 1.1847 # supcrt + -dw 1.91e-9 2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O - -log_k 207.08 - -delta_h -312.130 kcal - -Vm 7 # Pray et al., 1952, IEC 44. 1146 - -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 + -log_k 207.08 + -delta_h -312.13 kcal + -Vm 7 # Pray et al., 1952, IEC 44 1146 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O - -log_k 119.077 - -delta_h -187.055 kcal - -gamma 2.5 0 - -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 - -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 - -dw 1.98e-9 178 3.747 0 1.220 + -log_k 119.077 + -delta_h -187.055 kcal + -gamma 2.5 0 + -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 + -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 + -dw 1.98e-9 178 3.747 0 1.22 #AmmH+ = Amm + H+ NH4+ = NH3 + H+ - -log_k -9.252 - -delta_h 12.48 kcal - -analytic 0.6322 -0.001225 -2835.76 - -Vm 6.69 2.8 3.58 -2.88 1.43 - -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 - -dw 2.28e-9 + -log_k -9.252 + -delta_h 12.48 kcal + -analytic 0.6322 -0.001225 -2835.76 + -Vm 6.69 2.8 3.58 -2.88 1.43 + -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 + -dw 2.28e-9 #NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O # -log_k 119.077 # -delta_h -187.055 kcal @@ -320,351 +324,351 @@ NH4+ = NH3 + H+ # -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 #AmmH+ + SO4-2 = AmmHSO4- NH4+ + SO4-2 = NH4SO4- - -gamma 6.54 -0.08 - -log_k 1.106; -delta_h 4.30 kcal - -Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339 - -viscosity 0.24 0 0 3.3e-3 -0.10 0.528 0.748 - -dw 1.35e-9 500 12.50 3.0 -1 + -gamma 6.54 -0.08 + -log_k 1.106; -delta_h 4.3 kcal + -Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339 + -viscosity 0.24 0 0 3.3e-3 -0.1 0.528 0.748 + -dw 1.35e-9 500 12.5 3 -1 H3BO3 = H2BO3- + H+ - -log_k -9.24 - -delta_h 3.224 kcal + -log_k -9.24 + -delta_h 3.224 kcal H3BO3 + F- = BF(OH)3- - -log_k -0.4 - -delta_h 1.850 kcal + -log_k -0.4 + -delta_h 1.85 kcal H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O - -log_k 7.63 - -delta_h 1.618 kcal + -log_k 7.63 + -delta_h 1.618 kcal H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O - -log_k 13.67 + -log_k 13.67 -delta_h -1.614 kcal H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O - -log_k 20.28 + -log_k 20.28 -delta_h -1.846 kcal PO4-3 + H+ = HPO4-2 - -log_k 12.346 - -delta_h -3.530 kcal - -gamma 5.0 0 - -dw 0.69e-9 - -Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1 + -log_k 12.346 + -delta_h -3.53 kcal + -gamma 5 0 + -dw 0.69e-9 + -Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1 PO4-3 + 2 H+ = H2PO4- - -log_k 19.553 - -delta_h -4.520 kcal - -gamma 5.4 0 - -Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1 - -dw 0.846e-9 -PO4-3 + 3H+ = H3PO4 - log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3 - delta_h -10.1 kJ - -Vm 7.47 12.4 6.29 -3.29 0 + -log_k 19.553 + -delta_h -4.52 kcal + -gamma 5.4 0 + -Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1 + -dw 0.846e-9 +PO4-3 + 3 H+ = H3PO4 + log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3 + delta_h -10.1 kJ + -Vm 7.47 12.4 6.29 -3.29 0 H+ + F- = HF - -log_k 3.18 - -delta_h 3.18 kcal - -analytic -2.033 0.012645 429.01 - -Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt + -log_k 3.18 + -delta_h 3.18 kcal + -analytic -2.033 0.012645 429.01 + -Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt H+ + 2 F- = HF2- - -log_k 3.76 - -delta_h 4.550 kcal - -Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt + -log_k 3.76 + -delta_h 4.55 kcal + -Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt Ca+2 + H2O = CaOH+ + H+ - -log_k -12.78 + -log_k -12.78 Ca+2 + CO3-2 = CaCO3 - -log_k 3.224; -delta_h 3.545 kcal - -analytic -1228.732 -0.299440 35512.75 485.818 - -dw 4.46e-10 # complexes: calc'd with the Pikal formula - -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt + -log_k 3.224; -delta_h 3.545 kcal + -analytic -1228.732 -0.29944 35512.75 485.818 + -dw 4.46e-10 # complexes: calc'd with the Pikal formula + -Vm -.243 -8.3748 9.0417 -2.4328 -.03 # supcrt Ca+2 + CO3-2 + H+ = CaHCO3+ - -log_k 10.91; -delta_h 4.38 kcal - -analytic -6.009 3.377e-2 2044 - -gamma 6.0 0 - -Vm 30.19 .010 5.75 -2.78 .308 5.4 - -dw 5.06e-10 + -log_k 10.91; -delta_h 4.38 kcal + -analytic -6.009 3.377e-2 2044 + -gamma 6 0 + -Vm 30.19 .01 5.75 -2.78 .308 5.4 + -dw 5.06e-10 Ca+2 + SO4-2 = CaSO4 - -log_k 2.25 - -delta_h 1.325 kcal + -log_k 2.25 + -delta_h 1.325 kcal -dw 4.71e-10 - -Vm 2.7910 -.9666 6.1300 -2.7390 -.0010 # supcrt + -Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt Ca+2 + HSO4- = CaHSO4+ - -log_k 1.08 + -log_k 1.08 Ca+2 + PO4-3 = CaPO4- - -log_k 6.459 - -delta_h 3.10 kcal - -gamma 5.4 0.0 + -log_k 6.459 + -delta_h 3.1 kcal + -gamma 5.4 0 Ca+2 + HPO4-2 = CaHPO4 - -log_k 2.739 + -log_k 2.739 -delta_h 3.3 kcal Ca+2 + H2PO4- = CaH2PO4+ - -log_k 1.408 + -log_k 1.408 -delta_h 3.4 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 # Ca+2 + F- = CaF+ # -log_k 0.94 # -delta_h 4.120 kcal # -gamma 5.5 0.0 # -Vm .9846 -5.3773 7.8635 -2.5567 .6911 5.5 # supcrt Mg+2 + H2O = MgOH+ + H+ - -log_k -11.44 + -log_k -11.44 -delta_h 15.952 kcal - -gamma 6.5 0 + -gamma 6.5 0 Mg+2 + CO3-2 = MgCO3 - -log_k 2.98 - -delta_h 2.713 kcal - -analytic 0.9910 0.00667 - -Vm -0.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt - -dw 4.21e-10 + -log_k 2.98 + -delta_h 2.713 kcal + -analytic 0.991 0.00667 + -Vm -0.5837 -9.2067 9.3687 -2.3984 -.03 # supcrt + -dw 4.21e-10 Mg+2 + H+ + CO3-2 = MgHCO3+ - -log_k 11.399 + -log_k 11.399 -delta_h -2.771 kcal - -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 - -gamma 4.0 0 - -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt - -dw 4.78e-10 + -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 + -gamma 4 0 + -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt + -dw 4.78e-10 Mg+2 + SO4-2 = MgSO4 - -gamma 0 0.20 - -log_k 2.42; -delta_h 19.0 kJ - -analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC - -Vm 8.65 -10.21 29.58 -18.60 1.061 - -viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.70e-3 0.696 - -dw 4.45e-10 + -gamma 0 0.2 + -log_k 2.42; -delta_h 19 kJ + -analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -Vm 8.65 -10.21 29.58 -18.6 1.061 + -viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696 + -dw 4.45e-10 SO4-2 + MgSO4 = Mg(SO4)2-2 - -gamma 7 0.047 - -log_k 0.52; -delta_h -13.6 kJ - -analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC - -Vm -8.14 -62.20 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2 - -viscosity -0.169 5e-4 -5.69e-2 0.110 2.03e-3 2.027 -1e-3 - -dw 0.845e-9 -200 8.0 0 0.965 + -gamma 7 0.047 + -log_k 0.52; -delta_h -13.6 kJ + -analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -Vm -8.14 -62.2 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2 + -viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3 + -dw 0.845e-9 -200 8 0 0.965 Mg+2 + PO4-3 = MgPO4- - -log_k 6.589 - -delta_h 3.10 kcal - -gamma 5.4 0 + -log_k 6.589 + -delta_h 3.1 kcal + -gamma 5.4 0 Mg+2 + HPO4-2 = MgHPO4 - -log_k 2.87 + -log_k 2.87 -delta_h 3.3 kcal Mg+2 + H2PO4- = MgH2PO4+ - -log_k 1.513 + -log_k 1.513 -delta_h 3.4 kcal - -gamma 5.4 0 + -gamma 5.4 0 Mg+2 + F- = MgF+ - -log_k 1.82 - -delta_h 3.20 kcal - -gamma 4.5 0 - -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt + -log_k 1.82 + -delta_h 3.2 kcal + -gamma 4.5 0 + -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt Na+ + OH- = NaOH - -log_k -10 # remove this complex + -log_k -10 # remove this complex Na+ + HCO3- = NaHCO3 - -log_k -0.06; -delta_h 21 kJ - -gamma 0 0.2 - -Vm 7.95 0 0 0 0.609 - -viscosity -4e-2 -2.717 1.67e-5 - -dw 6.73e-10 + -log_k -0.06; -delta_h 21 kJ + -gamma 0 0.2 + -Vm 7.95 0 0 0 0.609 + -viscosity -4e-2 -2.717 1.67e-5 + -dw 6.73e-10 Na+ + SO4-2 = NaSO4- - -gamma 5.5 0 - -log_k 0.6; -delta_h -14.4 kJ - -analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC - -Vm 1.99 -10.78 21.88 -12.70 1.601 5 32.38 501 1.565e-2 0.2325 - -viscosity 0.20 -5.93e-2 -4.0e-4 8.46e-3 1.78e-3 2.308 -0.208 - -dw 1.13e-9 -23 8.50 0.392 0.521 + -gamma 5.5 0 + -log_k 0.6; -delta_h -14.4 kJ + -analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC + -Vm 1.99 -10.78 21.88 -12.7 1.601 5 32.38 501 1.565e-2 0.2325 + -viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208 + -dw 1.13e-9 -23 8.5 0.392 0.521 Na+ + HPO4-2 = NaHPO4- - -log_k 0.29 - -gamma 5.4 0 - -Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1 + -log_k 0.29 + -gamma 5.4 0 + -Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1 Na+ + F- = NaF - -log_k -0.24 - -Vm 2.7483 -1.0708 6.1709 -2.7347 -.030 # supcrt + -log_k -0.24 + -Vm 2.7483 -1.0708 6.1709 -2.7347 -.03 # supcrt K+ + HCO3- = KHCO3 - -log_k -0.35; -delta_h 12 kJ - -gamma 0 9.4e-3 - -Vm 9.48 0 0 0 -0.542 - -viscosity 0.7 -1.289 9e-2 + -log_k -0.35; -delta_h 12 kJ + -gamma 0 9.4e-3 + -Vm 9.48 0 0 0 -0.542 + -viscosity 0.7 -1.289 9e-2 K+ + SO4-2 = KSO4- - -gamma 5.4 0.19 - -log_k 0.6; -delta_h -10.4 kJ - -analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC - -Vm 13.48 -18.03 61.74 -19.60 2.046 5.4 -17.32 0 0.1522 1.919 - -viscosity -1.0 1.06 1e-4 -0.464 3.78e-2 0.539 -0.690 - -dw 0.90e-9 63 8.48 0 1.80 + -gamma 5.4 0.19 + -log_k 0.6; -delta_h -10.4 kJ + -analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC + -Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919 + -viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69 + -dw 0.9e-9 63 8.48 0 1.8 K+ + HPO4-2 = KHPO4- - -log_k 0.29 - -gamma 5.4 0 - -Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1 + -log_k 0.29 + -gamma 5.4 0 + -Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1 Fe+2 + H2O = FeOH+ + H+ - -log_k -9.5 - -delta_h 13.20 kcal - -gamma 5.0 0 -Fe+2 + 3H2O = Fe(OH)3- + 3H+ - -log_k -31.0 + -log_k -9.5 + -delta_h 13.2 kcal + -gamma 5 0 +Fe+2 + 3 H2O = Fe(OH)3- + 3 H+ + -log_k -31 -delta_h 30.3 kcal - -gamma 5.0 0 + -gamma 5 0 Fe+2 + Cl- = FeCl+ - -log_k 0.14 + -log_k 0.14 Fe+2 + CO3-2 = FeCO3 - -log_k 4.38 + -log_k 4.38 Fe+2 + HCO3- = FeHCO3+ - -log_k 2.0 + -log_k 2 Fe+2 + SO4-2 = FeSO4 - -log_k 2.25 - -delta_h 3.230 kcal - -Vm -13 0 123 + -log_k 2.25 + -delta_h 3.23 kcal + -Vm -13 0 123 Fe+2 + HSO4- = FeHSO4+ - -log_k 1.08 -Fe+2 + 2HS- = Fe(HS)2 - -log_k 8.95 -Fe+2 + 3HS- = Fe(HS)3- - -log_k 10.987 + -log_k 1.08 +Fe+2 + 2 HS- = Fe(HS)2 + -log_k 8.95 +Fe+2 + 3 HS- = Fe(HS)3- + -log_k 10.987 Fe+2 + HPO4-2 = FeHPO4 - -log_k 3.6 + -log_k 3.6 Fe+2 + H2PO4- = FeH2PO4+ - -log_k 2.7 - -gamma 5.4 0 + -log_k 2.7 + -gamma 5.4 0 Fe+2 + F- = FeF+ - -log_k 1.0 + -log_k 1 Fe+2 = Fe+3 + e- - -log_k -13.02 - -delta_h 9.680 kcal - -gamma 9.0 0 + -log_k -13.02 + -delta_h 9.68 kcal + -gamma 9 0 Fe+3 + H2O = FeOH+2 + H+ - -log_k -2.19 - -delta_h 10.4 kcal - -gamma 5.0 0 + -log_k -2.19 + -delta_h 10.4 kcal + -gamma 5 0 Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ - -log_k -5.67 - -delta_h 17.1 kcal - -gamma 5.4 0 + -log_k -5.67 + -delta_h 17.1 kcal + -gamma 5.4 0 Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ - -log_k -12.56 - -delta_h 24.8 kcal + -log_k -12.56 + -delta_h 24.8 kcal Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ - -log_k -21.6 - -delta_h 31.9 kcal - -gamma 5.4 0 -Fe+2 + 2H2O = Fe(OH)2 + 2H+ - -log_k -20.57 + -log_k -21.6 + -delta_h 31.9 kcal + -gamma 5.4 0 +Fe+2 + 2 H2O = Fe(OH)2 + 2 H+ + -log_k -20.57 -delta_h 28.565 kcal 2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+ - -log_k -2.95 - -delta_h 13.5 kcal + -log_k -2.95 + -delta_h 13.5 kcal 3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+ - -log_k -6.3 - -delta_h 14.3 kcal + -log_k -6.3 + -delta_h 14.3 kcal Fe+3 + Cl- = FeCl+2 - -log_k 1.48 - -delta_h 5.6 kcal - -gamma 5.0 0 + -log_k 1.48 + -delta_h 5.6 kcal + -gamma 5 0 Fe+3 + 2 Cl- = FeCl2+ - -log_k 2.13 - -gamma 5.0 0 + -log_k 2.13 + -gamma 5 0 Fe+3 + 3 Cl- = FeCl3 - -log_k 1.13 + -log_k 1.13 Fe+3 + SO4-2 = FeSO4+ - -log_k 4.04 - -delta_h 3.91 kcal - -gamma 5.0 0 + -log_k 4.04 + -delta_h 3.91 kcal + -gamma 5 0 Fe+3 + HSO4- = FeHSO4+2 - -log_k 2.48 + -log_k 2.48 Fe+3 + 2 SO4-2 = Fe(SO4)2- - -log_k 5.38 - -delta_h 4.60 kcal + -log_k 5.38 + -delta_h 4.6 kcal Fe+3 + HPO4-2 = FeHPO4+ - -log_k 5.43 - -delta_h 5.76 kcal - -gamma 5.0 0 + -log_k 5.43 + -delta_h 5.76 kcal + -gamma 5 0 Fe+3 + H2PO4- = FeH2PO4+2 - -log_k 5.43 - -gamma 5.4 0 + -log_k 5.43 + -gamma 5.4 0 Fe+3 + F- = FeF+2 - -log_k 6.2 - -delta_h 2.7 kcal - -gamma 5.0 0 + -log_k 6.2 + -delta_h 2.7 kcal + -gamma 5 0 Fe+3 + 2 F- = FeF2+ - -log_k 10.8 - -delta_h 4.8 kcal - -gamma 5.0 0 + -log_k 10.8 + -delta_h 4.8 kcal + -gamma 5 0 Fe+3 + 3 F- = FeF3 - -log_k 14.0 - -delta_h 5.4 kcal + -log_k 14 + -delta_h 5.4 kcal Mn+2 + H2O = MnOH+ + H+ - -log_k -10.59 - -delta_h 14.40 kcal - -gamma 5.0 0 -Mn+2 + 3H2O = Mn(OH)3- + 3H+ - -log_k -34.8 - -gamma 5.0 0 + -log_k -10.59 + -delta_h 14.4 kcal + -gamma 5 0 +Mn+2 + 3 H2O = Mn(OH)3- + 3 H+ + -log_k -34.8 + -gamma 5 0 Mn+2 + Cl- = MnCl+ - -log_k 0.61 - -gamma 5.0 0 - -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 + -log_k 0.61 + -gamma 5 0 + -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 Mn+2 + 2 Cl- = MnCl2 - -log_k 0.25 - -Vm 1e-5 0 144 + -log_k 0.25 + -Vm 1e-5 0 144 Mn+2 + 3 Cl- = MnCl3- - -log_k -0.31 - -gamma 5.0 0 - -Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1 + -log_k -0.31 + -gamma 5 0 + -Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1 Mn+2 + CO3-2 = MnCO3 - -log_k 4.9 + -log_k 4.9 Mn+2 + HCO3- = MnHCO3+ - -log_k 1.95 - -gamma 5.0 0 + -log_k 1.95 + -gamma 5 0 Mn+2 + SO4-2 = MnSO4 - -log_k 2.25 - -delta_h 3.370 kcal - -Vm -1.31 -1.83 62.3 -2.7 + -log_k 2.25 + -delta_h 3.37 kcal + -Vm -1.31 -1.83 62.3 -2.7 Mn+2 + 2 NO3- = Mn(NO3)2 - -log_k 0.6 + -log_k 0.6 -delta_h -0.396 kcal - -Vm 6.16 0 29.4 0 0.9 + -Vm 6.16 0 29.4 0 0.9 Mn+2 + F- = MnF+ - -log_k 0.84 - -gamma 5.0 0 + -log_k 0.84 + -gamma 5 0 Mn+2 = Mn+3 + e- - -log_k -25.51 - -delta_h 25.80 kcal - -gamma 9.0 0 + -log_k -25.51 + -delta_h 25.8 kcal + -gamma 9 0 Al+3 + H2O = AlOH+2 + H+ - -log_k -5.0 - -delta_h 11.49 kcal - -analytic -38.253 0.0 -656.27 14.327 - -gamma 5.4 0 - -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # Barta and Hepler, 1986, Can. J. Chem. 64, 353. + -log_k -5 + -delta_h 11.49 kcal + -analytic -38.253 0 -656.27 14.327 + -gamma 5.4 0 + -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # Barta and Hepler, 1986, Can. J. Chem. 64, 353 Al+3 + 2 H2O = Al(OH)2+ + 2 H+ - -log_k -10.1 - -delta_h 26.90 kcal - -gamma 5.4 0 - -analytic 88.50 0.0 -9391.6 -27.121 + -log_k -10.1 + -delta_h 26.9 kcal + -gamma 5.4 0 + -analytic 88.5 0 -9391.6 -27.121 Al+3 + 3 H2O = Al(OH)3 + 3 H+ - -log_k -16.9 - -delta_h 39.89 kcal - -analytic 226.374 0.0 -18247.8 -73.597 + -log_k -16.9 + -delta_h 39.89 kcal + -analytic 226.374 0 -18247.8 -73.597 Al+3 + 4 H2O = Al(OH)4- + 4 H+ - -log_k -22.7 - -delta_h 42.30 kcal - -analytic 51.578 0.0 -11168.9 -14.865 - -gamma 4.5 0 + -log_k -22.7 + -delta_h 42.3 kcal + -analytic 51.578 0 -11168.9 -14.865 + -gamma 4.5 0 -dw 1.04e-9 # Mackin & Aller, 1983, GCA 47, 959 Al+3 + SO4-2 = AlSO4+ - -log_k 3.5 + -log_k 3.5 -delta_h 2.29 kcal - -gamma 4.5 0 -Al+3 + 2SO4-2 = Al(SO4)2- - -log_k 5.0 + -gamma 4.5 0 +Al+3 + 2 SO4-2 = Al(SO4)2- + -log_k 5 -delta_h 3.11 kcal - -gamma 4.5 0 + -gamma 4.5 0 Al+3 + HSO4- = AlHSO4+2 - -log_k 0.46 + -log_k 0.46 Al+3 + F- = AlF+2 - -log_k 7.0 - -delta_h 1.060 kcal - -gamma 5.4 0 + -log_k 7 + -delta_h 1.06 kcal + -gamma 5.4 0 Al+3 + 2 F- = AlF2+ - -log_k 12.7 - -delta_h 1.980 kcal - -gamma 5.4 0 + -log_k 12.7 + -delta_h 1.98 kcal + -gamma 5.4 0 Al+3 + 3 F- = AlF3 - -log_k 16.8 - -delta_h 2.160 kcal + -log_k 16.8 + -delta_h 2.16 kcal Al+3 + 4 F- = AlF4- - -log_k 19.4 - -delta_h 2.20 kcal - -gamma 4.5 0 + -log_k 19.4 + -delta_h 2.2 kcal + -gamma 4.5 0 # Al+3 + 5 F- = AlF5-2 # log_k 20.6 # delta_h 1.840 kcal @@ -672,681 +676,681 @@ Al+3 + 4 F- = AlF4- # log_k 20.6 # delta_h -1.670 kcal H4SiO4 = H3SiO4- + H+ - -log_k -9.83 - -delta_h 6.12 kcal - -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0 - -gamma 4 0 - -Vm 7.94 1.0881 5.3224 -2.8240 1.4767 # supcrt + H2O in a1 + -log_k -9.83 + -delta_h 6.12 kcal + -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669 + -gamma 4 0 + -Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt H2O in a1 H4SiO4 = H2SiO4-2 + 2 H+ - -log_k -23.0 - -delta_h 17.6 kcal - -analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0 - -gamma 5.4 0 + -log_k -23 + -delta_h 17.6 kcal + -analytic -294.0184 -0.07265 11204.49 108.18466 -1119669 + -gamma 5.4 0 H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O - -log_k 30.18 - -delta_h -16.260 kcal - -gamma 5.0 0 - -Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt + -log_k 30.18 + -delta_h -16.26 kcal + -gamma 5 0 + -Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt Ba+2 + H2O = BaOH+ + H+ - -log_k -13.47 - -gamma 5.0 0 + -log_k -13.47 + -gamma 5 0 Ba+2 + CO3-2 = BaCO3 - -log_k 2.71 - -delta_h 3.55 kcal - -analytic 0.113 0.008721 - -Vm .2907 -7.0717 8.5295 -2.4867 -.0300 # supcrt + -log_k 2.71 + -delta_h 3.55 kcal + -analytic 0.113 0.008721 + -Vm .2907 -7.0717 8.5295 -2.4867 -.03 # supcrt Ba+2 + HCO3- = BaHCO3+ - -log_k 0.982 + -log_k 0.982 -delta_h 5.56 kcal - -analytic -3.0938 0.013669 + -analytic -3.0938 0.013669 Ba+2 + SO4-2 = BaSO4 - -log_k 2.7 + -log_k 2.7 Sr+2 + H2O = SrOH+ + H+ - -log_k -13.29 - -gamma 5.0 0 + -log_k -13.29 + -gamma 5 0 Sr+2 + CO3-2 + H+ = SrHCO3+ - -log_k 11.509 - -delta_h 2.489 kcal - -analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9 - -gamma 5.4 0 + -log_k 11.509 + -delta_h 2.489 kcal + -analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9 + -gamma 5.4 0 Sr+2 + CO3-2 = SrCO3 - -log_k 2.81 - -delta_h 5.22 kcal - -analytic -1.019 0.012826 - -Vm -.1787 -8.2177 8.9799 -2.4393 -.0300 # supcrt + -log_k 2.81 + -delta_h 5.22 kcal + -analytic -1.019 0.012826 + -Vm -.1787 -8.2177 8.9799 -2.4393 -.03 # supcrt Sr+2 + SO4-2 = SrSO4 - -log_k 2.29 - -delta_h 2.08 kcal - -Vm 6.7910 -.9666 6.1300 -2.7390 -.0010 # celestite solubility + -log_k 2.29 + -delta_h 2.08 kcal + -Vm 6.791 -.9666 6.13 -2.739 -.001 # celestite solubility Li+ + SO4-2 = LiSO4- - -log_k 0.64 - -gamma 5.0 0 + -log_k 0.64 + -gamma 5 0 Cu+2 + e- = Cu+ - -log_k 2.72 - -delta_h 1.65 kcal - -gamma 2.5 0 -Cu+ + 2Cl- = CuCl2- - -log_k 5.50 + -log_k 2.72 + -delta_h 1.65 kcal + -gamma 2.5 0 +Cu+ + 2 Cl- = CuCl2- + -log_k 5.5 -delta_h -0.42 kcal - -gamma 4.0 0 -Cu+ + 3Cl- = CuCl3-2 - -log_k 5.70 + -gamma 4 0 +Cu+ + 3 Cl- = CuCl3-2 + -log_k 5.7 -delta_h 0.26 kcal - -gamma 5.0 0.0 + -gamma 5 0 Cu+2 + CO3-2 = CuCO3 - -log_k 6.73 -Cu+2 + 2CO3-2 = Cu(CO3)2-2 - -log_k 9.83 + -log_k 6.73 +Cu+2 + 2 CO3-2 = Cu(CO3)2-2 + -log_k 9.83 Cu+2 + HCO3- = CuHCO3+ - -log_k 2.7 + -log_k 2.7 Cu+2 + Cl- = CuCl+ - -log_k 0.43 + -log_k 0.43 -delta_h 8.65 kcal - -gamma 4.0 0 - -Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1 -Cu+2 + 2Cl- = CuCl2 - -log_k 0.16 + -gamma 4 0 + -Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1 +Cu+2 + 2 Cl- = CuCl2 + -log_k 0.16 -delta_h 10.56 kcal - -Vm 26.8 0 -136 -Cu+2 + 3Cl- = CuCl3- - -log_k -2.29 + -Vm 26.8 0 -136 +Cu+2 + 3 Cl- = CuCl3- + -log_k -2.29 -delta_h 13.69 kcal - -gamma 4.0 0 -Cu+2 + 4Cl- = CuCl4-2 - -log_k -4.59 + -gamma 4 0 +Cu+2 + 4 Cl- = CuCl4-2 + -log_k -4.59 -delta_h 17.78 kcal - -gamma 5.0 0 + -gamma 5 0 Cu+2 + F- = CuF+ - -log_k 1.26 + -log_k 1.26 -delta_h 1.62 kcal Cu+2 + H2O = CuOH+ + H+ - -log_k -8.0 - -gamma 4.0 0 + -log_k -8 + -gamma 4 0 Cu+2 + 2 H2O = Cu(OH)2 + 2 H+ - -log_k -13.68 + -log_k -13.68 Cu+2 + 3 H2O = Cu(OH)3- + 3 H+ - -log_k -26.9 + -log_k -26.9 Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+ - -log_k -39.6 -2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ - -log_k -10.359 + -log_k -39.6 +2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+ + -log_k -10.359 -delta_h 17.539 kcal - -analytical 2.497 0.0 -3833.0 + -analytical 2.497 0 -3833 Cu+2 + SO4-2 = CuSO4 - -log_k 2.31 - -delta_h 1.220 kcal - -Vm 5.21 0 -14.6 -Cu+2 + 3HS- = Cu(HS)3- - -log_k 25.9 + -log_k 2.31 + -delta_h 1.22 kcal + -Vm 5.21 0 -14.6 +Cu+2 + 3 HS- = Cu(HS)3- + -log_k 25.9 Zn+2 + H2O = ZnOH+ + H+ - -log_k -8.96 + -log_k -8.96 -delta_h 13.4 kcal Zn+2 + 2 H2O = Zn(OH)2 + 2 H+ - -log_k -16.9 + -log_k -16.9 Zn+2 + 3 H2O = Zn(OH)3- + 3 H+ - -log_k -28.4 + -log_k -28.4 Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+ - -log_k -41.2 + -log_k -41.2 Zn+2 + Cl- = ZnCl+ - -log_k 0.43 + -log_k 0.43 -delta_h 7.79 kcal - -gamma 4.0 0 - -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 + -gamma 4 0 + -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 Zn+2 + 2 Cl- = ZnCl2 - -log_k 0.45 + -log_k 0.45 -delta_h 8.5 kcal - -Vm -10.1 4.57 241 -2.97 -1e-3 -Zn+2 + 3Cl- = ZnCl3- - -log_k 0.5 + -Vm -10.1 4.57 241 -2.97 -1e-3 +Zn+2 + 3 Cl- = ZnCl3- + -log_k 0.5 -delta_h 9.56 kcal - -gamma 4.0 0 - -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 -Zn+2 + 4Cl- = ZnCl4-2 - -log_k 0.2 + -gamma 4 0 + -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 +Zn+2 + 4 Cl- = ZnCl4-2 + -log_k 0.2 -delta_h 10.96 kcal - -gamma 5.0 0 - -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 + -gamma 5 0 + -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 Zn+2 + H2O + Cl- = ZnOHCl + H+ - -log_k -7.48 -Zn+2 + 2HS- = Zn(HS)2 - -log_k 14.94 -Zn+2 + 3HS- = Zn(HS)3- - -log_k 16.1 + -log_k -7.48 +Zn+2 + 2 HS- = Zn(HS)2 + -log_k 14.94 +Zn+2 + 3 HS- = Zn(HS)3- + -log_k 16.1 Zn+2 + CO3-2 = ZnCO3 - -log_k 5.3 -Zn+2 + 2CO3-2 = Zn(CO3)2-2 - -log_k 9.63 + -log_k 5.3 +Zn+2 + 2 CO3-2 = Zn(CO3)2-2 + -log_k 9.63 Zn+2 + HCO3- = ZnHCO3+ - -log_k 2.1 + -log_k 2.1 Zn+2 + SO4-2 = ZnSO4 - -log_k 2.37 + -log_k 2.37 -delta_h 1.36 kcal - -Vm 2.51 0 18.8 -Zn+2 + 2SO4-2 = Zn(SO4)2-2 - -log_k 3.28 - -Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 + -Vm 2.51 0 18.8 +Zn+2 + 2 SO4-2 = Zn(SO4)2-2 + -log_k 3.28 + -Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 Zn+2 + Br- = ZnBr+ - -log_k -0.58 -Zn+2 + 2Br- = ZnBr2 - -log_k -0.98 + -log_k -0.58 +Zn+2 + 2 Br- = ZnBr2 + -log_k -0.98 Zn+2 + F- = ZnF+ - -log_k 1.15 + -log_k 1.15 -delta_h 2.22 kcal Cd+2 + H2O = CdOH+ + H+ - -log_k -10.08 + -log_k -10.08 -delta_h 13.1 kcal Cd+2 + 2 H2O = Cd(OH)2 + 2 H+ - -log_k -20.35 + -log_k -20.35 Cd+2 + 3 H2O = Cd(OH)3- + 3 H+ - -log_k -33.3 + -log_k -33.3 Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+ - -log_k -47.35 -2Cd+2 + H2O = Cd2OH+3 + H+ - -log_k -9.39 + -log_k -47.35 +2 Cd+2 + H2O = Cd2OH+3 + H+ + -log_k -9.39 -delta_h 10.9 kcal Cd+2 + H2O + Cl- = CdOHCl + H+ - -log_k -7.404 + -log_k -7.404 -delta_h 4.355 kcal Cd+2 + NO3- = CdNO3+ - -log_k 0.4 + -log_k 0.4 -delta_h -5.2 kcal - -Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1 + -Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1 Cd+2 + Cl- = CdCl+ - -log_k 1.98 + -log_k 1.98 -delta_h 0.59 kcal - -Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1 + -Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1 Cd+2 + 2 Cl- = CdCl2 - -log_k 2.6 + -log_k 2.6 -delta_h 1.24 kcal - -Vm 5.53 + -Vm 5.53 Cd+2 + 3 Cl- = CdCl3- - -log_k 2.4 + -log_k 2.4 -delta_h 3.9 kcal - -Vm 4.6 0 83.9 0 0 0 0 0 0 1 + -Vm 4.6 0 83.9 0 0 0 0 0 0 1 Cd+2 + CO3-2 = CdCO3 - -log_k 2.9 -Cd+2 + 2CO3-2 = Cd(CO3)2-2 - -log_k 6.4 + -log_k 2.9 +Cd+2 + 2 CO3-2 = Cd(CO3)2-2 + -log_k 6.4 Cd+2 + HCO3- = CdHCO3+ - -log_k 1.5 + -log_k 1.5 Cd+2 + SO4-2 = CdSO4 - -log_k 2.46 + -log_k 2.46 -delta_h 1.08 kcal - -Vm 10.4 0 57.9 -Cd+2 + 2SO4-2 = Cd(SO4)2-2 - -log_k 3.5 - -Vm -6.29 0 -93 0 9.5 7 0 0 0 1 + -Vm 10.4 0 57.9 +Cd+2 + 2 SO4-2 = Cd(SO4)2-2 + -log_k 3.5 + -Vm -6.29 0 -93 0 9.5 7 0 0 0 1 Cd+2 + Br- = CdBr+ - -log_k 2.17 + -log_k 2.17 -delta_h -0.81 kcal -Cd+2 + 2Br- = CdBr2 - -log_k 2.9 +Cd+2 + 2 Br- = CdBr2 + -log_k 2.9 Cd+2 + F- = CdF+ - -log_k 1.1 -Cd+2 + 2F- = CdF2 - -log_k 1.5 + -log_k 1.1 +Cd+2 + 2 F- = CdF2 + -log_k 1.5 Cd+2 + HS- = CdHS+ - -log_k 10.17 -Cd+2 + 2HS- = Cd(HS)2 - -log_k 16.53 -Cd+2 + 3HS- = Cd(HS)3- - -log_k 18.71 -Cd+2 + 4HS- = Cd(HS)4-2 - -log_k 20.9 + -log_k 10.17 +Cd+2 + 2 HS- = Cd(HS)2 + -log_k 16.53 +Cd+2 + 3 HS- = Cd(HS)3- + -log_k 18.71 +Cd+2 + 4 HS- = Cd(HS)4-2 + -log_k 20.9 Pb+2 + H2O = PbOH+ + H+ - -log_k -7.71 + -log_k -7.71 Pb+2 + 2 H2O = Pb(OH)2 + 2 H+ - -log_k -17.12 + -log_k -17.12 Pb+2 + 3 H2O = Pb(OH)3- + 3 H+ - -log_k -28.06 + -log_k -28.06 Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+ - -log_k -39.7 + -log_k -39.7 2 Pb+2 + H2O = Pb2OH+3 + H+ - -log_k -6.36 + -log_k -6.36 Pb+2 + Cl- = PbCl+ - -log_k 1.6 + -log_k 1.6 -delta_h 4.38 kcal - -Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt + -Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt Pb+2 + 2 Cl- = PbCl2 - -log_k 1.8 + -log_k 1.8 -delta_h 1.08 kcal - -Vm 6.5402 8.1879 2.5318 -3.1175 -.0300 # supcrt + -Vm 6.5402 8.1879 2.5318 -3.1175 -.03 # supcrt Pb+2 + 3 Cl- = PbCl3- - -log_k 1.7 + -log_k 1.7 -delta_h 2.17 kcal - -Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt + -Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt Pb+2 + 4 Cl- = PbCl4-2 - -log_k 1.38 + -log_k 1.38 -delta_h 3.53 kcal - -Vm 16.4150 32.2997 -6.9452 -4.1143 2.3118 # supcrt + -Vm 16.415 32.2997 -6.9452 -4.1143 2.3118 # supcrt Pb+2 + CO3-2 = PbCO3 - -log_k 7.24 + -log_k 7.24 Pb+2 + 2 CO3-2 = Pb(CO3)2-2 - -log_k 10.64 + -log_k 10.64 Pb+2 + HCO3- = PbHCO3+ - -log_k 2.9 + -log_k 2.9 Pb+2 + SO4-2 = PbSO4 - -log_k 2.75 + -log_k 2.75 Pb+2 + 2 SO4-2 = Pb(SO4)2-2 - -log_k 3.47 -Pb+2 + 2HS- = Pb(HS)2 - -log_k 15.27 -Pb+2 + 3HS- = Pb(HS)3- - -log_k 16.57 -3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ - -log_k -23.88 + -log_k 3.47 +Pb+2 + 2 HS- = Pb(HS)2 + -log_k 15.27 +Pb+2 + 3 HS- = Pb(HS)3- + -log_k 16.57 +3 Pb+2 + 4 H2O = Pb3(OH)4+2 + 4 H+ + -log_k -23.88 -delta_h 26.5 kcal Pb+2 + NO3- = PbNO3+ - -log_k 1.17 + -log_k 1.17 Pb+2 + Br- = PbBr+ - -log_k 1.77 + -log_k 1.77 -delta_h 2.88 kcal -Pb+2 + 2Br- = PbBr2 - -log_k 1.44 +Pb+2 + 2 Br- = PbBr2 + -log_k 1.44 Pb+2 + F- = PbF+ - -log_k 1.25 -Pb+2 + 2F- = PbF2 - -log_k 2.56 -Pb+2 + 3F- = PbF3- - -log_k 3.42 -Pb+2 + 4F- = PbF4-2 - -log_k 3.1 + -log_k 1.25 +Pb+2 + 2 F- = PbF2 + -log_k 2.56 +Pb+2 + 3 F- = PbF3- + -log_k 3.42 +Pb+2 + 4 F- = PbF4-2 + -log_k 3.1 PHASES Calcite CaCO3 = CO3-2 + Ca+2 - -log_k -8.48 + -log_k -8.48 -delta_h -2.297 kcal - -analytic 17.118 -0.046528 -3496 # 0 - 250C, Ellis, 1959, Plummer and Busenberg, 1982 + -analytic 17.118 -0.046528 -3496 # 0 - 250C, Ellis, 1959, Plummer and Busenberg, 1982 -Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3) Aragonite CaCO3 = CO3-2 + Ca+2 - -log_k -8.336 + -log_k -8.336 -delta_h -2.589 kcal - -analytic -171.9773 -0.077993 2903.293 71.595 + -analytic -171.9773 -0.077993 2903.293 71.595 -Vm 34.04 Dolomite CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 - -log_k -17.09 - -delta_h -9.436 kcal - -analytic 31.283 -0.0898 -6438 # 25C: Hemingway and Robie, 1994; 50175C: Bnzeth et al., 2018, GCA 224, 262-275. + -log_k -17.09 + -delta_h -9.436 kcal + -analytic 31.283 -0.0898 -6438 # 25C: Hemingway and Robie, 1994; 50175C: Bnzeth et al., 2018, GCA 224, 262-275 -Vm 64.5 Siderite FeCO3 = Fe+2 + CO3-2 - -log_k -10.89 - -delta_h -2.480 kcal + -log_k -10.89 + -delta_h -2.48 kcal -Vm 29.2 Rhodochrosite MnCO3 = Mn+2 + CO3-2 - -log_k -11.13 - -delta_h -1.430 kcal + -log_k -11.13 + -delta_h -1.43 kcal -Vm 31.1 Strontianite SrCO3 = Sr+2 + CO3-2 - -log_k -9.271 - -delta_h -0.400 kcal - -analytic 155.0305 0.0 -7239.594 -56.58638 + -log_k -9.271 + -delta_h -0.4 kcal + -analytic 155.0305 0 -7239.594 -56.58638 -Vm 39.69 Witherite BaCO3 = Ba+2 + CO3-2 - -log_k -8.562 - -delta_h 0.703 kcal - -analytic 607.642 0.121098 -20011.25 -236.4948 + -log_k -8.562 + -delta_h 0.703 kcal + -analytic 607.642 0.121098 -20011.25 -236.4948 -Vm 46 Gypsum CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O - -log_k -4.58 + -log_k -4.58 -delta_h -0.109 kcal - -analytic 68.2401 0.0 -3221.51 -25.0627 - -analytical_expression 93.7 5.99E-03 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62 - -Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol) + -analytic 68.2401 0 -3221.51 -25.0627 + -analytical_expression 93.7 5.99E-3 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62 + -Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol) Anhydrite CaSO4 = Ca+2 + SO4-2 - -log_k -4.36 - -delta_h -1.710 kcal - -analytic 84.90 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323. + -log_k -4.36 + -delta_h -1.71 kcal + -analytic 84.9 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323 -Vm 46.1 # 136.14 / 2.95 Celestite SrSO4 = Sr+2 + SO4-2 - -log_k -6.63 + -log_k -6.63 -delta_h -4.037 kcal # -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0 - -analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464. + -analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464 -Vm 46.4 Barite BaSO4 = Ba+2 + SO4-2 - -log_k -9.97 - -delta_h 6.35 kcal - -analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960 + -log_k -9.97 + -delta_h 6.35 kcal + -analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960 -Vm 52.9 Arcanite - K2SO4 = SO4-2 + 2 K+ - log_k -1.776; -delta_h 5 kcal - -analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3 + K2SO4 = SO4-2 + 2 K+ + log_k -1.776; -delta_h 5 kcal + -analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3 # Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06 -Vm 65.5 Mirabilite - Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O - -analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3 + Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O + -analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3 Vm 216 Thenardite Na2SO4 = 2 Na+ + SO4-2 - -analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 + -analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 -Vm 52.9 Epsomite - MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O - log_k -1.74; -delta_h 10.57 kJ - -analytical_expression -3.59 6.21e-3 + MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O + log_k -1.74; -delta_h 10.57 kJ + -analytical_expression -3.59 6.21e-3 Vm 147 Hexahydrite - MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O - log_k -1.57; -delta_h 2.35 kJ - -analytical_expression -1.978 1.38e-3 + MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O + log_k -1.57; -delta_h 2.35 kJ + -analytical_expression -1.978 1.38e-3 Vm 132 Kieserite - MgSO4:H2O = Mg+2 + SO4-2 + H2O - log_k -1.16; -delta_h 9.22 kJ - -analytical_expression 29.485 -5.07e-2 0 -2.662 -7.95e5 + MgSO4:H2O = Mg+2 + SO4-2 + H2O + log_k -1.16; -delta_h 9.22 kJ + -analytical_expression 29.485 -5.07e-2 0 -2.662 -7.95e5 Vm 53.8 Hydroxyapatite Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 - -log_k -3.421 + -log_k -3.421 -delta_h -36.155 kcal -Vm 128.9 Fluorite CaF2 = Ca+2 + 2 F- - -log_k -10.6 - -delta_h 4.69 kcal - -analytic 66.348 0.0 -4298.2 -25.271 + -log_k -10.6 + -delta_h 4.69 kcal + -analytic 66.348 0 -4298.2 -25.271 -Vm 15.7 SiO2(a) SiO2 + 2 H2O = H4SiO4 - -log_k -2.71 - -delta_h 3.340 kcal - -analytic -0.26 0.0 -731.0 + -log_k -2.71 + -delta_h 3.34 kcal + -analytic -0.26 0 -731 Chalcedony SiO2 + 2 H2O = H4SiO4 - -log_k -3.55 - -delta_h 4.720 kcal - -analytic -0.09 0.0 -1032.0 + -log_k -3.55 + -delta_h 4.72 kcal + -analytic -0.09 0 -1032 -Vm 23.1 Quartz SiO2 + 2 H2O = H4SiO4 - -log_k -3.98 - -delta_h 5.990 kcal - -analytic 0.41 0.0 -1309.0 + -log_k -3.98 + -delta_h 5.99 kcal + -analytic 0.41 0 -1309 -Vm 22.67 Gibbsite Al(OH)3 + 3 H+ = Al+3 + 3 H2O - -log_k 8.11 - -delta_h -22.800 kcal + -log_k 8.11 + -delta_h -22.8 kcal -Vm 32.22 Al(OH)3(a) Al(OH)3 + 3 H+ = Al+3 + 3 H2O - -log_k 10.8 - -delta_h -26.500 kcal + -log_k 10.8 + -delta_h -26.5 kcal Kaolinite Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3 - -log_k 7.435 - -delta_h -35.300 kcal + -log_k 7.435 + -delta_h -35.3 kcal -Vm 99.35 Albite NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4 - -log_k -18.002 + -log_k -18.002 -delta_h 25.896 kcal -Vm 101.31 Anorthite CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4 - -log_k -19.714 - -delta_h 11.580 kcal + -log_k -19.714 + -delta_h 11.58 kcal -Vm 105.05 K-feldspar KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4 - -log_k -20.573 - -delta_h 30.820 kcal + -log_k -20.573 + -delta_h 30.82 kcal -Vm 108.15 K-mica KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4 - -log_k 12.703 + -log_k 12.703 -delta_h -59.376 kcal Chlorite(14A) - Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O - -log_k 68.38 + Mg5Al2Si3O10(OH)8 + 16 H+ = 5 Mg+2 + 2 Al+3 + 3 H4SiO4 + 6 H2O + -log_k 68.38 -delta_h -151.494 kcal Ca-Montmorillonite - Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ - -log_k -45.027 + Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165 Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ + -log_k -45.027 -delta_h 58.373 kcal -Vm 156.16 Talc Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 - -log_k 21.399 + -log_k 21.399 -delta_h -46.352 kcal -Vm 68.34 Illite - K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ + 0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+ - -log_k -40.267 + K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2 H2O = 0.6 K+ + 0.25 Mg+2 + 2.3 Al(OH)4- + 3.5 H4SiO4 + 1.2 H+ + -log_k -40.267 -delta_h 54.684 kcal -Vm 141.48 Chrysotile Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 - -log_k 32.2 - -delta_h -46.800 kcal - -analytic 13.248 0.0 10217.1 -6.1894 - -Vm 106.5808 # 277.11/2.60 + -log_k 32.2 + -delta_h -46.8 kcal + -analytic 13.248 0 10217.1 -6.1894 + -Vm 106.5808 # 277.11/2.60 Sepiolite - Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 - -log_k 15.760 - -delta_h -10.700 kcal + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 + -log_k 15.76 + -delta_h -10.7 kcal -Vm 143.765 Sepiolite(d) - Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 - -log_k 18.66 + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 + -log_k 18.66 Hematite Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O - -log_k -4.008 + -log_k -4.008 -delta_h -30.845 kcal -Vm 30.39 Goethite FeOOH + 3 H+ = Fe+3 + 2 H2O - -log_k -1.0 - -delta_h -14.48 kcal + -log_k -1 + -delta_h -14.48 kcal -Vm 20.84 Fe(OH)3(a) Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O - -log_k 4.891 + -log_k 4.891 Pyrite FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS- - -log_k -18.479 - -delta_h 11.300 kcal + -log_k -18.479 + -delta_h 11.3 kcal -Vm 23.48 FeS(ppt) FeS + H+ = Fe+2 + HS- - -log_k -3.915 + -log_k -3.915 Mackinawite FeS + H+ = Fe+2 + HS- - -log_k -4.648 + -log_k -4.648 -Vm 20.45 Sulfur - S + 2H+ + 2e- = H2S - -log_k 4.882 + S + 2 H+ + 2 e- = H2S + -log_k 4.882 -delta_h -9.5 kcal Vivianite Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O - -log_k -36.0 -Pyrolusite # H2O added for surface calc's + -log_k -36 +Pyrolusite # H2O added for surface calc's MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O - -log_k 41.38 - -delta_h -65.110 kcal + -log_k 41.38 + -delta_h -65.11 kcal Hausmannite Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O - -log_k 61.03 - -delta_h -100.640 kcal + -log_k 61.03 + -delta_h -100.64 kcal Manganite MnOOH + 3 H+ + e- = Mn+2 + 2 H2O - -log_k 25.34 + -log_k 25.34 Pyrochroite Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O - -log_k 15.2 + -log_k 15.2 Halite - NaCl = Cl- + Na+ - log_k 1.570 - -delta_h 1.37 + NaCl = Cl- + Na+ + log_k 1.57 + -delta_h 1.37 #-analytic -713.4616 -.1201241 37302.21 262.4583 -2106915. -Vm 27.1 Sylvite - KCl = K+ + Cl- - log_k 0.900 - -delta_h 8.5 + KCl = K+ + Cl- + log_k 0.9 + -delta_h 8.5 # -analytic 3.984 0.0 -919.55 Vm 37.5 # Gases... CO2(g) CO2 = CO2 - -log_k -1.468 + -log_k -1.468 -delta_h -4.776 kcal - -analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5 - -T_c 304.2 # critical T, K - -P_c 72.86 # critical P, atm + -analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5 + -T_c 304.2 # critical T, K + -P_c 72.86 # critical P, atm -Omega 0.225 # acentric factor H2O(g) H2O = H2O - -log_k 1.506; delta_h -44.03 kJ - -T_c 647.3; -P_c 217.60; -Omega 0.344 - -analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6 + -log_k 1.506; delta_h -44.03 kJ + -T_c 647.3; -P_c 217.6; -Omega 0.344 + -analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6 O2(g) O2 = O2 - -log_k -2.8983 - -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 - -T_c 154.6; -P_c 49.80; -Omega 0.021 + -log_k -2.8983 + -analytic -7.5001 7.8981e-3 0 0 2.0027e5 + -T_c 154.6; -P_c 49.8; -Omega 0.021 H2(g) H2 = H2 - -log_k -3.1050 - -delta_h -4.184 kJ - -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 - -T_c 33.2; -P_c 12.80; -Omega -0.225 + -log_k -3.105 + -delta_h -4.184 kJ + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 + -T_c 33.2; -P_c 12.8; -Omega -0.225 N2(g) N2 = N2 - -log_k -3.1864 - -analytic -58.453 1.818e-3 3199 17.909 -27460 - -T_c 126.2; -P_c 33.50; -Omega 0.039 + -log_k -3.1864 + -analytic -58.453 1.818e-3 3199 17.909 -27460 + -T_c 126.2; -P_c 33.5; -Omega 0.039 H2S(g) - H2S = H+ + HS- - log_k -7.93 - -delta_h 9.1 - -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 - -T_c 373.2; -P_c 88.20; -Omega 0.1 + H2S = H+ + HS- + log_k -7.93 + -delta_h 9.1 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -T_c 373.2; -P_c 88.2; -Omega 0.1 CH4(g) CH4 = CH4 -log_k -2.8 - -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100C - -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100C + -T_c 190.6; -P_c 45.4; -Omega 0.008 #Amm(g) # Amm = Amm NH3(g) NH3 = NH3 - -log_k 1.7966 - -analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192 - -T_c 405.6; -P_c 111.3; -Omega 0.25 + -log_k 1.7966 + -analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192 + -T_c 405.6; -P_c 111.3; -Omega 0.25 # redox-uncoupled gases Oxg(g) Oxg = Oxg - -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 - -T_c 154.6 ; -P_c 49.80 ; -Omega 0.021 + -analytic -7.5001 7.8981e-3 0 0 2.0027e5 + -T_c 154.6; -P_c 49.8; -Omega 0.021 Hdg(g) Hdg = Hdg - -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 - -T_c 33.2 ; -P_c 12.80 ; -Omega -0.225 + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 + -T_c 33.2; -P_c 12.8; -Omega -0.225 Ntg(g) Ntg = Ntg - -analytic -58.453 1.81800e-3 3199 17.909 -27460 - T_c 126.2 ; -P_c 33.50 ; -Omega 0.039 + -analytic -58.453 1.818e-3 3199 17.909 -27460 + T_c 126.2; -P_c 33.5; -Omega 0.039 Mtg(g) Mtg = Mtg -log_k -2.8 - -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100C - -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100C + -T_c 190.6; -P_c 45.4; -Omega 0.008 H2Sg(g) - H2Sg = H+ + HSg- - log_k -7.93 - -delta_h 9.1 - -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 - -T_c 373.2 ; -P_c 88.20 ; -Omega 0.1 + H2Sg = H+ + HSg- + log_k -7.93 + -delta_h 9.1 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -T_c 373.2; -P_c 88.2; -Omega 0.1 Melanterite FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2 - -log_k -2.209 - -delta_h 4.910 kcal - -analytic 1.447 -0.004153 0.0 0.0 -214949.0 + -log_k -2.209 + -delta_h 4.91 kcal + -analytic 1.447 -0.004153 0 0 -214949 Alunite - KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6H2O - -log_k -1.4 - -delta_h -50.250 kcal + KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O + -log_k -1.4 + -delta_h -50.25 kcal Jarosite-K KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2 - -log_k -9.21 - -delta_h -31.280 kcal + -log_k -9.21 + -delta_h -31.28 kcal Zn(OH)2(e) Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O - -log_k 11.5 + -log_k 11.5 Smithsonite ZnCO3 = Zn+2 + CO3-2 - -log_k -10.0 - -delta_h -4.36 kcal + -log_k -10 + -delta_h -4.36 kcal Sphalerite ZnS + H+ = Zn+2 + HS- - -log_k -11.618 - -delta_h 8.250 kcal -Willemite 289 - Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4 - -log_k 15.33 + -log_k -11.618 + -delta_h 8.25 kcal +Willemite 289 + Zn2SiO4 + 4 H+ = 2 Zn+2 + H4SiO4 + -log_k 15.33 -delta_h -33.37 kcal Cd(OH)2 Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O - -log_k 13.65 + -log_k 13.65 Otavite 315 CdCO3 = Cd+2 + CO3-2 - -log_k -12.1 + -log_k -12.1 -delta_h -0.019 kcal -CdSiO3 328 - CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4 - -log_k 9.06 +CdSiO3 328 + CdSiO3 + H2O + 2 H+ = Cd+2 + H4SiO4 + -log_k 9.06 -delta_h -16.63 kcal -CdSO4 329 +CdSO4 329 CdSO4 = Cd+2 + SO4-2 - -log_k -0.1 + -log_k -0.1 -delta_h -14.74 kcal -Cerussite 365 +Cerussite 365 PbCO3 = Pb+2 + CO3-2 - -log_k -13.13 - -delta_h 4.86 kcal -Anglesite 384 + -log_k -13.13 + -delta_h 4.86 kcal +Anglesite 384 PbSO4 = Pb+2 + SO4-2 - -log_k -7.79 - -delta_h 2.15 kcal + -log_k -7.79 + -delta_h 2.15 kcal Pb(OH)2 389 - Pb(OH)2 + 2H+ = Pb+2 + 2H2O - -log_k 8.15 + Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O + -log_k 8.15 -delta_h -13.99 kcal EXCHANGE_MASTER_SPECIES - X X- + X X- EXCHANGE_SPECIES X- = X- - -log_k 0.0 + -log_k 0 Na+ + X- = NaX - -log_k 0.0 - -gamma 4.08 0.082 + -log_k 0 + -gamma 4.08 0.082 K+ + X- = KX - -log_k 0.7 - -gamma 3.5 0.015 - -delta_h -4.3 # Jardine & Sparks, 1984 + -log_k 0.7 + -gamma 3.5 0.015 + -delta_h -4.3 # Jardine & Sparks, 1984 Li+ + X- = LiX - -log_k -0.08 - -gamma 6.0 0 - -delta_h 1.4 # Merriam & Thomas, 1956 + -log_k -0.08 + -gamma 6 0 + -delta_h 1.4 # Merriam & Thomas, 1956 # !!!!! # H+ + X- = HX @@ -1355,65 +1359,65 @@ EXCHANGE_SPECIES # AmmH+ + X- = AmmHX NH4+ + X- = NH4X - -log_k 0.6 - -gamma 2.5 0 - -delta_h -2.4 # Laudelout et al., 1968 + -log_k 0.6 + -gamma 2.5 0 + -delta_h -2.4 # Laudelout et al., 1968 - Ca+2 + 2X- = CaX2 - -log_k 0.8 - -gamma 5.0 0.165 - -delta_h 7.2 # Van Bladel & Gheyl, 1980 + Ca+2 + 2 X- = CaX2 + -log_k 0.8 + -gamma 5 0.165 + -delta_h 7.2 # Van Bladel & Gheyl, 1980 - Mg+2 + 2X- = MgX2 - -log_k 0.6 - -gamma 5.5 0.2 - -delta_h 7.4 # Laudelout et al., 1968 + Mg+2 + 2 X- = MgX2 + -log_k 0.6 + -gamma 5.5 0.2 + -delta_h 7.4 # Laudelout et al., 1968 - Sr+2 + 2X- = SrX2 - -log_k 0.91 - -gamma 5.26 0.121 - -delta_h 5.5 # Laudelout et al., 1968 + Sr+2 + 2 X- = SrX2 + -log_k 0.91 + -gamma 5.26 0.121 + -delta_h 5.5 # Laudelout et al., 1968 - Ba+2 + 2X- = BaX2 - -log_k 0.91 - -gamma 4.0 0.153 - -delta_h 4.5 # Laudelout et al., 1968 + Ba+2 + 2 X- = BaX2 + -log_k 0.91 + -gamma 4 0.153 + -delta_h 4.5 # Laudelout et al., 1968 - Mn+2 + 2X- = MnX2 - -log_k 0.52 - -gamma 6.0 0 + Mn+2 + 2 X- = MnX2 + -log_k 0.52 + -gamma 6 0 - Fe+2 + 2X- = FeX2 - -log_k 0.44 - -gamma 6.0 0 + Fe+2 + 2 X- = FeX2 + -log_k 0.44 + -gamma 6 0 - Cu+2 + 2X- = CuX2 - -log_k 0.6 - -gamma 6.0 0 + Cu+2 + 2 X- = CuX2 + -log_k 0.6 + -gamma 6 0 - Zn+2 + 2X- = ZnX2 - -log_k 0.8 - -gamma 5.0 0 + Zn+2 + 2 X- = ZnX2 + -log_k 0.8 + -gamma 5 0 - Cd+2 + 2X- = CdX2 - -log_k 0.8 - -gamma 0.0 0 + Cd+2 + 2 X- = CdX2 + -log_k 0.8 + -gamma 0 0 - Pb+2 + 2X- = PbX2 - -log_k 1.05 - -gamma 0.0 0 + Pb+2 + 2 X- = PbX2 + -log_k 1.05 + -gamma 0 0 - Al+3 + 3X- = AlX3 - -log_k 0.41 - -gamma 9.0 0 + Al+3 + 3 X- = AlX3 + -log_k 0.41 + -gamma 9 0 - AlOH+2 + 2X- = AlOHX2 - -log_k 0.89 - -gamma 0.0 0 + AlOH+2 + 2 X- = AlOHX2 + -log_k 0.89 + -gamma 0 0 SURFACE_MASTER_SPECIES - Hfo_s Hfo_sOH - Hfo_w Hfo_wOH + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH SURFACE_SPECIES # All surface data from # Dzombak and Morel, 1990 @@ -1424,24 +1428,24 @@ SURFACE_SPECIES # strong binding site--Hfo_s, Hfo_sOH = Hfo_sOH - -log_k 0 + -log_k 0 Hfo_sOH + H+ = Hfo_sOH2+ - -log_k 7.29 # = pKa1,int + -log_k 7.29 # = pKa1,int Hfo_sOH = Hfo_sO- + H+ - -log_k -8.93 # = -pKa2,int + -log_k -8.93 # = -pKa2,int # weak binding site--Hfo_w Hfo_wOH = Hfo_wOH - -log_k 0 + -log_k 0 Hfo_wOH + H+ = Hfo_wOH2+ - -log_k 7.29 # = pKa1,int + -log_k 7.29 # = pKa1,int Hfo_wOH = Hfo_wO- + H+ - -log_k -8.93 # = -pKa2,int + -log_k -8.93 # = -pKa2,int ############################################### # CATIONS # ############################################### @@ -1450,52 +1454,52 @@ SURFACE_SPECIES # # Calcium Hfo_sOH + Ca+2 = Hfo_sOHCa+2 - -log_k 4.97 + -log_k 4.97 Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ -log_k -5.85 # Strontium Hfo_sOH + Sr+2 = Hfo_sOHSr+2 - -log_k 5.01 + -log_k 5.01 Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ -log_k -6.58 - Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+ + Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2 H+ -log_k -17.6 # Barium Hfo_sOH + Ba+2 = Hfo_sOHBa+2 - -log_k 5.46 + -log_k 5.46 Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ - -log_k -7.2 # table 10.5 + -log_k -7.2 # table 10.5 # # Cations from table 10.2 # # Cadmium Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ - -log_k 0.47 + -log_k 0.47 Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ - -log_k -2.91 + -log_k -2.91 # Zinc Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ - -log_k 0.99 + -log_k 0.99 Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ - -log_k -1.99 + -log_k -1.99 # Copper Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ - -log_k 2.89 + -log_k 2.89 Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ - -log_k 0.6 # table 10.5 + -log_k 0.6 # table 10.5 # Lead Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ - -log_k 4.65 + -log_k 4.65 Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ - -log_k 0.3 # table 10.5 + -log_k 0.3 # table 10.5 # # Derived constants table 10.5 # @@ -1504,18 +1508,18 @@ SURFACE_SPECIES -log_k -4.6 # Manganese Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ - -log_k -0.4 # table 10.5 + -log_k -0.4 # table 10.5 Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ - -log_k -3.5 # table 10.5 + -log_k -3.5 # table 10.5 # Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096 Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ - -log_k -0.95 + -log_k -0.95 # Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ -log_k -2.98 - Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+ + Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2 H+ -log_k -11.55 ############################################### # ANIONS # @@ -1524,51 +1528,51 @@ SURFACE_SPECIES # Anions from table 10.6 # # Phosphate - Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O - -log_k 31.29 + Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O + -log_k 31.29 - Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O - -log_k 25.39 + Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O + -log_k 25.39 Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O - -log_k 17.72 + -log_k 17.72 # # Anions from table 10.7 # # Borate Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O - -log_k 0.62 + -log_k 0.62 # # Anions from table 10.8 # # Sulfate Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O - -log_k 7.78 + -log_k 7.78 Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 - -log_k 0.79 + -log_k 0.79 # # Derived constants table 10.10 # Hfo_wOH + F- + H+ = Hfo_wF + H2O - -log_k 8.7 + -log_k 8.7 Hfo_wOH + F- = Hfo_wOHF- - -log_k 1.6 + -log_k 1.6 # # Carbonate: Van Geen et al., 1994 reoptimized for D&M model # Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O - -log_k 12.56 + -log_k 12.56 - Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O - -log_k 20.62 + Hfo_wOH + CO3-2 + 2 H+ = Hfo_wHCO3 + H2O + -log_k 20.62 # # Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422. # - Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 - Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22 - Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69 + Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 + Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22 + Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69 MEAN_GAMMAS CaCl2 Ca+2 1 Cl- 2 @@ -1610,15 +1614,15 @@ RATES Quartz -start -1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683 -2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol -3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259) -4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz -5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35 +1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683 +2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol +3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259) +4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz +5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35 10 dif_temp = 1/TK - 1/298 20 pk_w = 13.7 + 4700.4 * dif_temp -40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) +40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) # Integrate... 50 SAVE moles * TIME -end @@ -1663,38 +1667,38 @@ Quartz K-feldspar -start -1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 -2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar -3 REM PARM(2) = Adjusts lab rate to field rate -4 REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) -5 REM K-Feldspar parameters -10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3 -20 RESTORE 10 -30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH -40 DATA 3500, 2000, 2500, 2000 -50 RESTORE 40 -60 READ e_H, e_H2O, e_OH, e_CO2 -70 pk_CO2 = 13 -80 n_CO2 = 0.6 +1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 +2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar +3 REM PARM(2) = Adjusts lab rate to field rate +4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) +5 REM K-Feldspar parameters +10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3 +20 RESTORE 10 +30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH +40 DATA 3500, 2000, 2500, 2000 +50 RESTORE 40 +60 READ e_H, e_H2O, e_OH, e_CO2 +70 pk_CO2 = 13 +80 n_CO2 = 0.6 100 REM Generic rate follows 110 dif_temp = 1/TK - 1/281 -120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") 130 REM rate by H+ -140 pk_H = pk_H + e_H * dif_temp -150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) +140 pk_H = pk_H + e_H * dif_temp +150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) 160 REM rate by hydrolysis -170 pk_H2O = pk_H2O + e_H2O * dif_temp +170 pk_H2O = pk_H2O + e_H2O * dif_temp 180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) 190 REM rate by OH- -200 pk_OH = pk_OH + e_OH * dif_temp -210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH +200 pk_OH = pk_OH + e_OH * dif_temp +210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH 220 REM rate by CO2 -230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp +230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 -250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 -260 area = PARM(1) * M0 *(M/M0)^0.67 -270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) -280 moles = rate * TIME +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) +280 moles = rate * TIME 290 SAVE moles -end @@ -1738,38 +1742,38 @@ K-feldspar Albite -start -1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 -2 REM PARM(1) = Specific area of Albite m^2/mol Albite -3 REM PARM(2) = Adjusts lab rate to field rate -4 REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) -5 REM Albite parameters -10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3 -20 RESTORE 10 -30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH -40 DATA 3500, 2000, 2500, 2000 -50 RESTORE 40 -60 READ e_H, e_H2O, e_OH, e_CO2 -70 pk_CO2 = 13 -80 n_CO2 = 0.6 +1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 +2 REM PARM(1) = Specific area of Albite m^2/mol Albite +3 REM PARM(2) = Adjusts lab rate to field rate +4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) +5 REM Albite parameters +10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3 +20 RESTORE 10 +30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH +40 DATA 3500, 2000, 2500, 2000 +50 RESTORE 40 +60 READ e_H, e_H2O, e_OH, e_CO2 +70 pk_CO2 = 13 +80 n_CO2 = 0.6 100 REM Generic rate follows 110 dif_temp = 1/TK - 1/281 -120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") 130 REM rate by H+ -140 pk_H = pk_H + e_H * dif_temp -150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) +140 pk_H = pk_H + e_H * dif_temp +150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) 160 REM rate by hydrolysis -170 pk_H2O = pk_H2O + e_H2O * dif_temp +170 pk_H2O = pk_H2O + e_H2O * dif_temp 180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) 190 REM rate by OH- -200 pk_OH = pk_OH + e_OH * dif_temp -210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH +200 pk_OH = pk_OH + e_OH * dif_temp +210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH 220 REM rate by CO2 -230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp +230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 -250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 -260 area = PARM(1) * M0 *(M/M0)^0.67 -270 rate = PARM(2) * area * rate * (1-SR("Albite")) -280 moles = rate * TIME +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("Albite")) +280 moles = rate * TIME 290 SAVE moles -end @@ -1777,7 +1781,7 @@ Albite #Calcite ######## # Example of KINETICS data block for calcite rate, -# in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257. +# in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257 # KINETICS 1 # Calcite # -tol 1e-8 @@ -1788,16 +1792,16 @@ Albite Calcite -start -1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite -2 REM PARM(2) = exponent for M/M0 +1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite +2 REM PARM(2) = exponent for M/M0 -10 si_cc = SI("Calcite") -20 IF (M <= 0 and si_cc < 0) THEN GOTO 200 -30 k1 = 10^(0.198 - 444.0 / TK ) -40 k2 = 10^(2.84 - 2177.0 /TK ) -50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317.0 / TK) -60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737.0 / TK ) -80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M +10 si_cc = SI("Calcite") +20 IF (M <= 0 and si_cc < 0) THEN GOTO 200 +30 k1 = 10^(0.198 - 444 / TK ) +40 k2 = 10^(2.84 - 2177 /TK ) +50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317 / TK) +60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737 / TK ) +80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M 110 rate = area * (k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O")) 120 rate = rate * (1 - 10^(2/3*si_cc)) 130 moles = rate * 0.001 * TIME # convert from mmol to mol @@ -1822,18 +1826,18 @@ Calcite # -time 1 day in 10 Pyrite -start -1 REM Williamson and Rimstidt, 1994 -2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) -3 REM PARM(2) = exp for (M/M0) -4 REM PARM(3) = exp for O2 -5 REM PARM(4) = exp for H+ +1 REM Williamson and Rimstidt, 1994 +2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) +3 REM PARM(2) = exp for (M/M0) +4 REM PARM(3) = exp for O2 +5 REM PARM(4) = exp for H+ -10 REM Dissolution in presence of DO -20 if (M <= 0) THEN GOTO 200 -30 if (SI("Pyrite") >= 0) THEN GOTO 200 -40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+") -50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0) -60 moles = 10^(log_area + log_rate) * TIME +10 REM Dissolution in presence of DO +20 if (M <= 0) THEN GOTO 200 +30 if (SI("Pyrite") >= 0) THEN GOTO 200 +40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+") +50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0) +60 moles = 10^(log_area + log_rate) * TIME 200 SAVE moles -end @@ -1850,19 +1854,19 @@ Pyrite # -time 30 year in 15 Organic_C -start -1 REM Additive Monod kinetics for SOC (sediment organic carbon) -2 REM Electron acceptors: O2, NO3, and SO4 +1 REM Additive Monod kinetics for SOC (sediment organic carbon) +2 REM Electron acceptors: O2, NO3, and SO4 -10 if (M <= 0) THEN GOTO 200 -20 mO2 = MOL("O2") -30 mNO3 = TOT("N(5)") -40 mSO4 = TOT("S(6)") -50 k_O2 = 1.57e-9 # 1/sec -60 k_NO3 = 1.67e-11 # 1/sec -70 k_SO4 = 1.e-13 # 1/sec -80 rate = k_O2 * mO2/(2.94e-4 + mO2) -90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3) -100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4) +10 if (M <= 0) THEN GOTO 200 +20 mO2 = MOL("O2") +30 mNO3 = TOT("N(5)") +40 mSO4 = TOT("S(6)") +50 k_O2 = 1.57e-9 # 1/sec +60 k_NO3 = 1.67e-11 # 1/sec +70 k_SO4 = 1.e-13 # 1/sec +80 rate = k_O2 * mO2/(2.94e-4 + mO2) +90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3) +100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4) 110 moles = rate * M * (M/M0) * TIME 200 SAVE moles -end @@ -1883,14 +1887,14 @@ Organic_C # -time 0.5 day in 10 Pyrolusite -start -10 if (M <= 0) THEN GOTO 200 -20 sr_pl = SR("Pyrolusite") -30 if (sr_pl > 1) THEN GOTO 100 -40 REM sr_pl <= 1, undersaturated -50 Fe_t = TOT("Fe(2)") -60 if Fe_t < 1e-8 then goto 200 -70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl) -80 GOTO 200 +10 if (M <= 0) THEN GOTO 200 +20 sr_pl = SR("Pyrolusite") +30 if (sr_pl > 1) THEN GOTO 100 +40 REM sr_pl <= 1, undersaturated +50 Fe_t = TOT("Fe(2)") +60 if Fe_t < 1e-8 then goto 200 +70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl) +80 GOTO 200 100 REM sr_pl > 1, supersaturated 110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME 200 SAVE moles * SOLN_VOL @@ -1914,12 +1918,12 @@ Pyrolusite # Calcite # Plummer, Wigley, Parkhurst 1978, AJS 278, 179-216. # Quartz_PK # Palandri and Kharaka # Quartz_Svd # Sverdrup -# Quartz_Hermanska # +# Quartz_Hermanska # # Quartz_Rimstidt_Barnes # Montmorillonite # Na, K, Mg, Ca exchange, Hermanska rate for the TOT layer # PHASES # defined for formulas and affinities of kinetic (mostly) dissolving minerals -# Unless noted otherwise, data from ThermoddemV1.10_15Dec2020.dat, +# Unless noted otherwise, data from ThermoddemV1.10_15Dec2020.dat, # tidied with lsp.exe from https://phreeplot.org/lsp/lsp.html Actinolite # Hornblende, Ferroactinolite @@ -2692,31 +2696,31 @@ Wollastonite -6.97 700 56 0.4 0 0 # 20 rate = RATE_PK("Albite") # 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 # 40 SAVE area * rate * affinity * TIME -# -end +# -end # KINETICS 1 # Albite_PK -# -formula NaAlSi3O8; -parms 0 1 1 0.67 +# -formula NaAlSi3O8; -parms 0 1 1 0.67 # -m0 1; -time 1 # default # END # SOLUTION 1 -# PHASES - # Fix_pH; H+ = H+ - # LiBr; LiBr = Li+ + Br-; -log_k -20 # (very) unsoluble phase with base cation and acid anion, permits to use HBr or LiOH as reactant +# PHASES + # Fix_pH; H+ = H+ + # LiBr; LiBr = Li+ + Br-; -log_k -20 # (very) unsoluble phase with base cation and acid anion, permits to use HBr or LiOH as reactant # SELECTED_OUTPUT 1 - # -file kinetic_rates_pH.inc - # -reset false -# USER_PUNCH 1 # write out the pH's to equilibrate... + # -file kinetic_rates_pH.inc + # -reset false +# USER_PUNCH 1 # write out the pH's to equilibrate... # 10 FOR i = 0 to 14 STEP 0.5 - # 20 punch EOL$ + 'USE solution 1' - # 30 punch EOL$ + 'EQUILIBRIUM_PHASES 1' - # 40 punch EOL$ + ' LiBr' - # 50 punch EOL$ + ' Fix_pH ' + TRIM(STR$(-i)) + ' LiOH 10' # ...or HBr as reactant - # 60 punch EOL$ + 'USE kinetics 1' - # 70 punch EOL$ + 'END' - # 80 NEXT i -# END + # 20 punch EOL$ + 'USE solution 1' + # 30 punch EOL$ + 'EQUILIBRIUM_PHASES 1' + # 40 punch EOL$ + ' LiBr' + # 50 punch EOL$ + ' Fix_pH ' + TRIM(STR$(-i)) + ' LiOH 10' # ...or HBr as reactant + # 60 punch EOL$ + 'USE kinetics 1' + # 70 punch EOL$ + 'END' + # 80 NEXT i +# END # PRINT; -reset false # SELECTED_OUTPUT 1; -active false @@ -2725,7 +2729,7 @@ Wollastonite -6.97 700 56 0.4 0 0 # -axis_scale x_axis 0 14 # 10 graph_x -la("H+") # 20 graph_sy log10(tot("Al")) -# INCLUDE$ kinetic_rates_pH.inc +# INCLUDE$ kinetic_rates_pH.inc # END # RATES @@ -2735,18 +2739,18 @@ Wollastonite -6.97 700 56 0.4 0 0 # 20 rate = RATE_SVD("Albite") # 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 # 40 SAVE area * rate * affinity * TIME -# -end +# -end # KINETICS 1 # Albite_Svd -# -formula NaAlSi3O8; -parms 0 1 20 0.67 # roughness = 20 +# -formula NaAlSi3O8; -parms 0 1 20 0.67 # roughness = 20 # USER_GRAPH 1; -headings pH Sverdup*20 # INCLUDE$ kinetic_rates_pH.inc # END # KINETICS 1 # Albite # from Sverdrup and Warfvinge, 1995 -# -formula NaAlSi3O8; -parms 1 20 # roughness = 20 +# -formula NaAlSi3O8; -parms 1 20 # roughness = 20 # USER_GRAPH 1; -headings pH Sverdup`95*20 # INCLUDE$ kinetic_rates_pH.inc # END @@ -2758,18 +2762,18 @@ Wollastonite -6.97 700 56 0.4 0 0 # 20 rate = RATE_HERMANSKA("Albite") # 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 # 40 SAVE area * rate * affinity * TIME -# -end +# -end # KINETICS 1 # Albite_Hermanska -# -formula NaAlSi3O8; -parms 0 1 1 0.67 +# -formula NaAlSi3O8; -parms 0 1 1 0.67 # USER_GRAPH 1; -headings pH Hermanska # INCLUDE$ kinetic_rates_pH.inc # END # USE solution 1 # REACTION_TEMPERATURE 1; 25 25 in 21 -# USER_GRAPH 1; -headings Albite_data +# USER_GRAPH 1; -headings Albite_data # 10 data 1.1, 2.05, 2.45, 2.9, 3, 3.5, 4.1, 5.1, 5.35, 5.47, 5.63, 5.63, 5.73, 7.73, 9.95, 9.95, 9.95, 10.6, 11.2, 11.55, 12.3 # 20 data -10.25, -10.55, -10.82, -11.25, -11.1, -11.4, -11.47, -11.82, -11.75, -11.65, -11.83, -11.92, -11.92, -11.83, -10.97, -11.05, -11.13, -10.95, -10.55, -10.6, -10.38 # Chou, L., Wollast, R., 1985. Steady-state kinetics and dissolution mechanisms of albite. Am. J. Sci. 285, 963993. # 30 restore 10 : dim ph(21) : for i = 1 to step_no : read ph(i) : next i @@ -2791,13 +2795,13 @@ Wollastonite -6.97 700 56 0.4 0 0 # 20 rate = RATE_PK("calcite") # 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 # 40 SAVE area * rate * affinity * TIME -# -end +# -end # SOLUTION 1 # pH 7 charge; C(4) 1 CO2(g) -2.5 # KINETICS 1 # calcite_PK -# -formula CaCO3; -parms 0 1e-2 1 0.67 +# -formula CaCO3; -parms 0 1e-2 1 0.67 # -time 0.1 10*1 hour # INCREMENTAL_REACTIONS true # USER_GRAPH 2; -headings h Palandri_SI(CO2_g).=.-2.5 @@ -2844,7 +2848,7 @@ Wollastonite -6.97 700 56 0.4 0 0 # 20 rate = RATE_PK("Quartz") # 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 # 40 SAVE area * rate * affinity * TIME -# -end +# -end # SOLUTION 1 # pH 7 charge @@ -2860,13 +2864,13 @@ Wollastonite -6.97 700 56 0.4 0 0 # END # RATES -# Quartz_Hermanska # +# Quartz_Hermanska # # 5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END # 20 rate = RATE_HERMANSKA("Quartz") # 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 # 40 SAVE area * rate * affinity * TIME -# -end +# -end # USE solution 1 # KINETICS 1 @@ -2885,7 +2889,7 @@ Wollastonite -6.97 700 56 0.4 0 0 # 20 rate = RATE_SVD("Quartz") # 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 # 40 SAVE area * rate * affinity * TIME -# -end +# -end # USE solution 1 # KINETICS 1 @@ -2939,12 +2943,12 @@ Wollastonite -6.97 700 56 0.4 0 0 # END # # Example input file for calculating kinetic dissolution of Montmorillonite, -# # a solid solution with exchangeable cations reacting fast; +# # a solid solution with exchangeable cations reacting fast # # their ratios are related to the changing solution composition, # # and their amounts are connected to the kinetic reacting TOT layer. # # # # The affinity is related to a solid solution member, given by the fraction of the -# # exchangeable cation (here Na+ or Ca+2). For the Gapon exchange formula, +# # exchangeable cation (here Na+ or Ca+2). For the Gapon exchange formula, # # the exchange species and their log_k`s are from the solid solution members in ThermoddemV1 # # For the Gaines Thomas formula, the Mg+2 and Ca+2 species are redefined. # # It also shows how the default X exchanger can be invkoed. @@ -2973,17 +2977,17 @@ Wollastonite -6.97 700 56 0.4 0 0 # 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 # 40 SAVE area * rate * affinity * TIME -# -end +# -end # EXCHANGE_MASTER_SPECIES # X_montm_mg X_montm_mg-0.34 # EXCHANGE_SPECIES # # The Gapon formulation is easiest... # X_montm_mg-0.34 = X_montm_mg-0.34 -# 0.34 Na+ + X_montm_mg-0.34 = Na0.34X_montm_mg; log_k -3.411 # 0 # -# 0.34 K+ + X_montm_mg-0.34 = K0.34X_montm_mg; log_k -2.830 # 0.581 # -# 0.17 Mg+2 + X_montm_mg-0.34 = Mg0.17X_montm_mg; log_k -3.708 # -0.297 # -# 0.17 Ca+2 + X_montm_mg-0.34 = Ca0.17X_montm_mg; log_k -4.222 # -0.811 # +# 0.34 Na+ + X_montm_mg-0.34 = Na0.34X_montm_mg; log_k -3.411 # 0 # +# 0.34 K+ + X_montm_mg-0.34 = K0.34X_montm_mg; log_k -2.83 # 0.581 # +# 0.17 Mg+2 + X_montm_mg-0.34 = Mg0.17X_montm_mg; log_k -3.708 # -0.297 # +# 0.17 Ca+2 + X_montm_mg-0.34 = Ca0.17X_montm_mg; log_k -4.222 # -0.811 # # # # The divalent cations have rather low log_k, cf. A&P, p.254, log_k Ca0.5X ~ log_k KX # # # uncomment the following lines to see the effect... @@ -3004,8 +3008,8 @@ Wollastonite -6.97 700 56 0.4 0 0 # # 0.17 Mg+2 + X_montm_mg-0.34 = Mg0.17X_montm_mg; log_k -3.708e10 # # 0.17 Ca+2 + X_montm_mg-0.34 = Ca0.17X_montm_mg; log_k -4.222e10 # # # write the Gaines-Thomas formulas... -# # 0.34 Mg+2 + 2 X_montm_mg-0.34 = Mg0.34X_montm_mg2 ; log_k -7.416 # -0.297 # -# # 0.34 Ca+2 + 2 X_montm_mg-0.34 = Ca0.34X_montm_mg2 ; log_k -8.444 # -0.811 # +# # 0.34 Mg+2 + 2 X_montm_mg-0.34 = Mg0.34X_montm_mg2 ; log_k -7.416 # -0.297 # +# # 0.34 Ca+2 + 2 X_montm_mg-0.34 = Ca0.34X_montm_mg2 ; log_k -8.444 # -0.811 # # # # The default exchanger X can be used, uncomment the follwing lines # # # redefine f_Na in the rate... @@ -3017,7 +3021,7 @@ Wollastonite -6.97 700 56 0.4 0 0 # # 20 rate = RATE_HERMANSKA("Montmorillonite") / f_Na # # 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 # # 40 SAVE area * rate * affinity * TIME -# # -end +# # -end # # # adapt log_k`s of the solids with default exchanger X: # # PHASES # # Montmorillonite(MgK) @@ -3033,7 +3037,7 @@ Wollastonite -6.97 700 56 0.4 0 0 # END # SOLUTION 1 -# pH 7 charge; +# pH 7 charge # Na 1e-5 # K 1e-5 # Mg 1e-5 @@ -3069,7 +3073,7 @@ Wollastonite -6.97 700 56 0.4 0 0 # X_montm_mg Montmorillonite kin 1; -equil 99 # comment in KINETICS: # X_montm_mg -1 # # X Montmorillonite kin 0.34; -equil 99 # default exchanger X, comment in KINETICS: # X_montm_mg -1 # KINETICS 1 -# Montmorillonite +# Montmorillonite # -formula Mg0.34Al1.66Si4O10(OH)2 1 # X_montm_mg -1 # -m 4e-2 # -parms 0 2.5e5 1 0.67 @@ -3088,20 +3092,20 @@ Wollastonite -6.97 700 56 0.4 0 0 # 20 GRAPH_Y TOT("Na"), TOT("K"), mg, ca # 30 GRAPH_SY (4e-2 - kin("Montmorillonite")) * 1e3 # END -# USE solution 99; REACTION +# USE solution 99; REACTION # USER_GRAPH 4; -connect_simulations false; -headings Solution_99 # 1 t = get(1) -# 10 plot_xy t, tot("Na"), symbol = Circle , symbol_size = 15, color = Red -# 20 plot_xy t, tot("K"), symbol = Circle , symbol_size = 15, color = Green -# 30 plot_xy t, tot("Mg"), symbol = Circle , symbol_size = 15, color = Blue -# 40 plot_xy t, tot("Ca"), symbol = Circle , symbol_size = 15, color = Orange +# 10 plot_xy t, tot("Na"), symbol = Circle , symbol_size = 15, color = Red +# 20 plot_xy t, tot("K"), symbol = Circle , symbol_size = 15, color = Green +# 30 plot_xy t, tot("Mg"), symbol = Circle , symbol_size = 15, color = Blue +# 40 plot_xy t, tot("Ca"), symbol = Circle , symbol_size = 15, color = Orange # ============================================================================================= -#(a) means amorphous. (d) means disordered, or less crystalline. -#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt), -#precipitated, indicates an initial precipitate that is less crystalline. +#(a) means amorphous. (d) means disordered, or less crystalline. +#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt), +#precipitated, indicates an initial precipitate that is less crystalline. #Zn(OH)2(e) indicates a specific crystal form, epsilon. -# ============================================================================================= +# ============================================================================================= # For the reaction aA + bB = cC + dD, # with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B), # PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT). @@ -3157,4 +3161,4 @@ Wollastonite -6.97 700 56 0.4 0 0 # # ============================================================================================= # It remains the responsibility of the user to check the calculated results, for example with -# measured solubilities as a function of (P, T). \ No newline at end of file +# measured solubilities as a function of (P, T). diff --git a/pitzer.dat b/pitzer.dat index fa4ef2e8..66e86614 100644 --- a/pitzer.dat +++ b/pitzer.dat @@ -1,42 +1,46 @@ +# File 1 = C:\GitPrograms\phreeqc3-1\database\pitzer.dat, 07/05/2024 14:37, 1032 lines, 37439 bytes, md5=8c8a391e10b8f6a9fabafe33d779565e +# Created 17 May 2024 14:30:44 +# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "pitzer.dat" + # Pitzer.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution, using # diffusion coefficients of species, molal volumina of aqueous species and minerals, and critical temperatures and pressures of gases used in Peng-Robinson's EOS. # Details are given at the end of this file. SOLUTION_MASTER_SPECIES -Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05 -B B(OH)3 0 B 10.81 -Ba Ba+2 0 Ba 137.33 -Br Br- 0 Br 79.904 -C CO3-2 2 HCO3 12.0111 -C(4) CO3-2 2 HCO3 12.0111 -Ca Ca+2 0 Ca 40.08 -Cl Cl- 0 Cl 35.453 -E e- 0 0.0 0.0 -Fe Fe+2 0 Fe 55.847 -H H+ -1 H 1.008 -H(1) H+ -1 0.0 -K K+ 0 K 39.0983 -Li Li+ 0 Li 6.941 -Mg Mg+2 0 Mg 24.305 -Mn Mn+2 0 Mn 54.938 -Na Na+ 0 Na 22.9898 -O H2O 0 O 16.00 -O(-2) H2O 0 0.0 -S SO4-2 0 SO4 32.064 -S(6) SO4-2 0 SO4 -Si H4SiO4 0 SiO2 28.0843 -Sr Sr+2 0 Sr 87.62 -# redox-uncoupled gases -Hdg Hdg 0 Hdg 2.016 # H2 gas -Oxg Oxg 0 Oxg 32 # Oxygen gas -Mtg Mtg 0 Mtg 16.032 # CH4 gas -Sg H2Sg 0 H2Sg 32.064 # H2S gas -Ntg Ntg 0 Ntg 28.0134 # N2 gas +Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05 +B B(OH)3 0 B 10.81 +Ba Ba+2 0 Ba 137.33 +Br Br- 0 Br 79.904 +C CO3-2 2 HCO3 12.0111 +C(4) CO3-2 2 HCO3 12.0111 +Ca Ca+2 0 Ca 40.08 +Cl Cl- 0 Cl 35.453 +E e- 1 0.0 0.0 +Fe Fe+2 0 Fe 55.847 +H H+ -1 H 1.008 +H(1) H+ -1 0.0 +K K+ 0 K 39.0983 +Li Li+ 0 Li 6.941 +Mg Mg+2 0 Mg 24.305 +Mn Mn+2 0 Mn 54.938 +Na Na+ 0 Na 22.9898 +O H2O 0 O 16.00 +O(-2) H2O 0 0.0 +S SO4-2 0 SO4 32.064 +S(6) SO4-2 0 SO4 +Si H4SiO4 0 SiO2 28.0843 +Sr Sr+2 0 Sr 87.62 +# redox-uncoupled gases +Hdg Hdg 0 Hdg 2.016 # H2 gas +Oxg Oxg 0 Oxg 32 # Oxygen gas +Mtg Mtg 0 Mtg 16.032 # CH4 gas +Sg H2Sg 0 H2Sg 32.064 # H2S gas +Ntg Ntg 0 Ntg 28.0134 # N2 gas SOLUTION_SPECIES H+ = H+ - -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 # for viscosity parameters see ref. 4 - -dw 9.31e-9 823 5.55 0 3.07 24.01 0 + -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4 + -dw 9.31e-9 823 5.55 0 3.07 24.01 0 # Dw(25 C) dw_T a a2 visc a3 a_v_dif # Dw(TK) = 9.31e-9 * exp(823 / TK - 823 / 298.15) * viscos_0_25 / viscos_0_tc # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif @@ -49,130 +53,130 @@ H+ = H+ # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT. e- = e- H2O = H2O - -dw 2.299e-9 -254 + -dw 2.299e-9 -254 Li+ = Li+ - -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # The apparent volume parameters are defined in ref. 1 & 2. For Li+ additional data from Ellis, 1968, J. Chem. Soc. A, 1138 - -viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl - -dw 1.03e-9 -14 4.03 0.8341 1.679 + -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # The apparent volume parameters are defined in ref. 1 & 2 For Li+ additional data from Ellis, 1968, J. Chem. Soc. A, 1138 + -viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl + -dw 1.03e-9 -14 4.03 0.8341 1.679 Na+ = Na+ - -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 + -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # for calculating densities (rho) when I > 3... # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 - -viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062 - -dw 1.33e-9 75 3.627 0 0.7037 + -viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062 + -dw 1.33e-9 75 3.627 0 0.7037 K+ = K+ - -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 - -viscosity 0.116 -0.191 1.52e-2 1.40e-2 2.59e-2 0.9028 - -dw 1.96e-9 254 3.484 0 0.1964 + -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 + -viscosity 0.116 -0.191 1.52e-2 1.4e-2 2.59e-2 0.9028 + -dw 1.96e-9 254 3.484 0 0.1964 Mg+2 = Mg+2 - -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 - -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 - -dw 0.705e-9 -4 5.569 0 1.047 + -Vm -1.41 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 + -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 + -dw 0.705e-9 -4 5.569 0 1.047 Ca+2 = Ca+2 - -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2 - -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.30 # ref. 4, CaCl2 < 6 M - -dw 0.792e-9 34 5.411 0 1.046 + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2 + -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.3 # ref. 4, CaCl2 < 6 M + -dw 0.792e-9 34 5.411 0 1.046 Sr+2 = Sr+2 - -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 - -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 - -dw 0.794e-9 160 0.680 0.767 1e-9 0.912 + -Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97 + -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 + -dw 0.794e-9 160 0.68 0.767 1e-9 0.912 Ba+2 = Ba+2 - -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 - -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768 - -dw 0.848e-9 174 10.53 0 3.0 + -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 + -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768 + -dw 0.848e-9 174 10.53 0 3 Mn+2 = Mn+2 - -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # ref. 2 - -dw 0.688e-9 + -Vm -1.1 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # ref. 2 + -dw 0.688e-9 Fe+2 = Fe+2 - -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 - -dw 0.719e-9 + -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 + -dw 0.719e-9 Cl- = Cl- - -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 - -viscosity 0 0 0 0 0 0 1 # the reference solute - -dw 2.033e-9 216 3.160 0.2071 0.7432 + -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 + -viscosity 0 0 0 0 0 0 1 # the reference solute + -dw 2.033e-9 216 3.16 0.2071 0.7432 CO3-2 = CO3-2 - -Vm 8.569 -10.40 -19.38 3e-4 4.61 0 2.99 0 -3.23e-2 0.872 - -viscosity 0 0.296 3.63e-2 2e-4 -1.90e-2 1.881 -1.754 - -dw 0.955e-9 -60 2.257 0.1022 0.4136 + -Vm 8.569 -10.4 -19.38 3e-4 4.61 0 2.99 0 -3.23e-2 0.872 + -viscosity 0 0.296 3.63e-2 2e-4 -1.9e-2 1.881 -1.754 + -dw 0.955e-9 -60 2.257 0.1022 0.4136 SO4-2 = SO4-2 - -Vm -7.77 43.17 176 -51.45 3.794 0 4.97 20.5 -5.77e-2 0.45 - -viscosity -4.10e-2 0.1735 1.308e-2 2.16e-4 2.83e-2 3.375 0.210 - -dw 1.07e-9 -63 0.397 0.982 1.01 + -Vm -7.77 43.17 176 -51.45 3.794 0 4.97 20.5 -5.77e-2 0.45 + -viscosity -4.1e-2 0.1735 1.308e-2 2.16e-4 2.83e-2 3.375 0.21 + -dw 1.07e-9 -63 0.397 0.982 1.01 B(OH)3 = B(OH)3 - -Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt - -dw 1.1e-9 + -Vm 7.0643 8.8547 3.5844 -3.1451 -.2 # supcrt + -dw 1.1e-9 Br- = Br- - -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 - -viscosity -1.16e-2 -5.23e-2 5.54e-2 1.22e-2 0.119 0.9969 0.818 - -dw 2.01e-9 139 2.949 0 1.321 + -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 + -viscosity -1.16e-2 -5.23e-2 5.54e-2 1.22e-2 0.119 0.9969 0.818 + -dw 2.01e-9 139 2.949 0 1.321 H4SiO4 = H4SiO4 - -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 - -dw 1.10e-9 + -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt 2*H2O in a1 + -dw 1.1e-9 # redox-uncoupled gases Hdg = Hdg # H2 - -Vm 6.52 0.78 0.12 # supcrt - -dw 5.13e-9 + -Vm 6.52 0.78 0.12 # supcrt + -dw 5.13e-9 Oxg = Oxg # O2 - -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt - -dw 2.35e-9 + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -dw 2.35e-9 Mtg = Mtg # CH4 - -Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125 - -dw 1.85e-9 + -Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 1.85e-9 Ntg = Ntg # N2 - -Vm 7 # Pray et al., 1952, IEC 44. 1146 - -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 + -Vm 7 # Pray et al., 1952, IEC 44 1146 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 H2Sg = H2Sg # H2S - -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 - -dw 2.1e-9 + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 2.1e-9 # aqueous species H2O = OH- + H+ - -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 - -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 - -viscosity -5.45e-2 0.142 1.45e-2 -3e-5 0 3.231 -1.791 # < 5 M Li,Na,KOH - -dw 5.27e-9 491 1.851 0 0.3256 + -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 + -Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1 + -viscosity -5.45e-2 0.142 1.45e-2 -3e-5 0 3.231 -1.791 # < 5 M Li,Na,KOH + -dw 5.27e-9 491 1.851 0 0.3256 CO3-2 + H+ = HCO3- - log_k 10.3393; delta_h -3.561 kcal - -analytic 107.8975 0.03252849 -5151.79 -38.92561 563713.9 - -Vm 9.463 -2.49 -11.92 0 1.63 0 0 130 0 0.691 - -viscosity 0 0.633 7.2e-3 0 0 0 1.087 - -dw 1.18e-9 -108 9.955 0 1.4928 + log_k 10.3393; delta_h -3.561 kcal + -analytic 107.8975 0.03252849 -5151.79 -38.92561 563713.9 + -Vm 9.463 -2.49 -11.92 0 1.63 0 0 130 0 0.691 + -viscosity 0 0.633 7.2e-3 0 0 0 1.087 + -dw 1.18e-9 -108 9.955 0 1.4928 CO3-2 + 2 H+ = CO2 + H2O - log_k 16.6767 - delta_h -5.738 kcal - -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 - -Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171 - -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 + log_k 16.6767 + delta_h -5.738 kcal + -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 + -Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 SO4-2 + H+ = HSO4- - -log_k 1.988; -delta_h 3.85 kcal - -analytic -56.889 0.006473 2307.9 19.8858 - -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 - -viscosity 3.29e-2 -4.86e-2 0.409 1e-5 4.23e-2 1.069 0.7371 - -dw 0.731e-9 1e3 7.082 3.0 0.860 + -log_k 1.988; -delta_h 3.85 kcal + -analytic -56.889 0.006473 2307.9 19.8858 + -Vm 8.2 9.259 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 + -viscosity 3.29e-2 -4.86e-2 0.409 1e-5 4.23e-2 1.069 0.7371 + -dw 0.731e-9 1e3 7.082 3 0.86 H2Sg = HSg- + H+ - log_k -6.994 - delta_h 5.30 kcal - -analytical 11.17 -0.02386 -3279.0 - -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt - -dw 1.73e-9 -2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T - -analytical 10.227 -0.01384 -2200 - -Vm 36.41 -71.95 0 0 2.58 - -dw 2.1e-9 + log_k -6.994 + delta_h 5.3 kcal + -analytical 11.17 -0.02386 -3279 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt + -dw 1.73e-9 +2 H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T + -analytical 10.227 -0.01384 -2200 + -Vm 36.41 -71.95 0 0 2.58 + -dw 2.1e-9 B(OH)3 + H2O = B(OH)4- + H+ - log_k -9.239 - delta_h 0 kcal -3B(OH)3 = B3O3(OH)4- + 2H2O + H+ - log_k -7.528 - delta_h 0 kcal -4B(OH)3 = B4O5(OH)4-2 + 3H2O + 2H+ - log_k -16.134 - delta_h 0 kcal + log_k -9.239 + delta_h 0 kcal +3 B(OH)3 = B3O3(OH)4- + 2 H2O + H+ + log_k -7.528 + delta_h 0 kcal +4 B(OH)3 = B4O5(OH)4-2 + 3 H2O + 2 H+ + log_k -16.134 + delta_h 0 kcal Ca+2 + B(OH)3 + H2O = CaB(OH)4+ + H+ - log_k -7.589 - delta_h 0 kcal + log_k -7.589 + delta_h 0 kcal Mg+2 + B(OH)3 + H2O = MgB(OH)4+ + H+ - log_k -7.840 - delta_h 0 kcal + log_k -7.84 + delta_h 0 kcal # Ca+2 + CO3-2 = CaCO3 # log_k 3.151 # delta_h 3.547 kcal @@ -180,650 +184,650 @@ Mg+2 + B(OH)3 + H2O = MgB(OH)4+ + H+ # -dw 4.46e-10 # complexes: calc'd with the Pikal formula # -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt Mg+2 + H2O = MgOH+ + H+ - log_k -11.809 + log_k -11.809 delta_h 15.419 kcal Mg+2 + CO3-2 = MgCO3 - log_k 2.928 - delta_h 2.535 kcal - -analytic -32.225 0.0 1093.486 12.72433 - -dw 4.21e-10 - -Vm -.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt + log_k 2.928 + delta_h 2.535 kcal + -analytic -32.225 0 1093.486 12.72433 + -dw 4.21e-10 + -Vm -.5837 -9.2067 9.3687 -2.3984 -.03 # supcrt H4SiO4 = H3SiO4- + H+ - -log_k -9.83; -delta_h 6.12 kcal - -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0 - -Vm 7.94 1.0881 5.3224 -2.8240 1.4767 # supcrt + H2O in a1 + -log_k -9.83; -delta_h 6.12 kcal + -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669 + -Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt H2O in a1 H4SiO4 = H2SiO4-2 + 2 H+ - -log_k -23.0; -delta_h 17.6 kcal - -analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0 + -log_k -23; -delta_h 17.6 kcal + -analytic -294.0184 -0.07265 11204.49 108.18466 -1119669 PHASES Akermanite - Ca2MgSi2O7 + 6 H+ = Mg+2 + 2 Ca+2 + 2 H4SiO4 - H2O # llnl.dat - log_k 45.23 - -delta_H -289 kJ/mol + Ca2MgSi2O7 + 6 H+ = Mg+2 + 2 Ca+2 + 2 H4SiO4 - H2O # llnl.dat + log_k 45.23 + -delta_H -289 kJ/mol Vm 92.6 Anhydrite CaSO4 = Ca+2 + SO4-2 - log_k -4.362 - -analytical_expression 5.009 -2.21e-2 -796.4 # ref. 3 - -Vm 46.1 # 136.14 / 2.95 + log_k -4.362 + -analytical_expression 5.009 -2.21e-2 -796.4 # ref. 3 + -Vm 46.1 # 136.14 / 2.95 Anthophyllite - Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 - 8 H2O + 8 H4SiO4 # llnl.dat - log_k 66.80 - -delta_H -483 kJ/mol + Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 - 8 H2O + 8 H4SiO4 # llnl.dat + log_k 66.8 + -delta_H -483 kJ/mol Vm 269 Antigorite - Mg48Si34O85(OH)62 + 96 H+ = 34 H4SiO4 + 48 Mg+2 + 11 H2O # llnl.dat - log_k 477.19 - -delta_H -3364 kJ/mol + Mg48Si34O85(OH)62 + 96 H+ = 34 H4SiO4 + 48 Mg+2 + 11 H2O # llnl.dat + log_k 477.19 + -delta_H -3364 kJ/mol Vm 1745 Aragonite CaCO3 = CO3-2 + Ca+2 - log_k -8.336 + log_k -8.336 delta_h -2.589 kcal - -analytic -171.8607 -.077993 2903.293 71.595 - -Vm 34.04 + -analytic -171.8607 -.077993 2903.293 71.595 + -Vm 34.04 Arcanite - K2SO4 = SO4-2 + 2 K+ - log_k -1.776; -delta_h 5 kcal - -analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3 + K2SO4 = SO4-2 + 2 K+ + log_k -1.776; -delta_h 5 kcal + -analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3 # Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06 - -Vm 65.5 + -Vm 65.5 Artinite - Mg2CO3(OH)2:3H2O + 3 H+ = HCO3- + 2 Mg+2 + 5 H2O # llnl.dat - log_k 19.66 - -delta_H -130 kJ/mol + Mg2CO3(OH)2:3H2O + 3 H+ = HCO3- + 2 Mg+2 + 5 H2O # llnl.dat + log_k 19.66 + -delta_H -130 kJ/mol Vm 97.4 Barite BaSO4 = Ba+2 + SO4-2 - log_k -9.97; delta_h 6.35 kcal - -analytical_expression -282.43 -8.972e-2 5822 113.08 # ref. 3 - -Vm 52.9 + log_k -9.97; delta_h 6.35 kcal + -analytical_expression -282.43 -8.972e-2 5822 113.08 # ref. 3 + -Vm 52.9 Bischofite - MgCl2:6H2O = Mg+2 + 2 Cl- + 6 H2O - log_k 4.455 - -analytical_expression 7.526 -1.114e-2 115.7 # ref. 3 + MgCl2:6H2O = Mg+2 + 2 Cl- + 6 H2O + log_k 4.455 + -analytical_expression 7.526 -1.114e-2 115.7 # ref. 3 Vm 127.1 Bloedite - Na2Mg(SO4)2:4H2O = Mg++ + 2 Na+ + 2 SO4-- + 4 H2O - log_k -2.347 - -delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite + Na2Mg(SO4)2:4H2O = Mg+2 + 2 Na+ + 2 SO4-2 + 4 H2O + log_k -2.347 + -delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite Vm 147 Brucite - Mg(OH)2 = Mg++ + 2 OH- - log_k -10.88 - -delta_H 4.85 kcal/mol + Mg(OH)2 = Mg+2 + 2 OH- + log_k -10.88 + -delta_H 4.85 kcal/mol Vm 24.6 Burkeite - Na6CO3(SO4)2 = CO3-2 + 2 SO4-- + 6 Na+ - log_k -0.772 + Na6CO3(SO4)2 = CO3-2 + 2 SO4-2 + 6 Na+ + log_k -0.772 Vm 152 Calcite CaCO3 = CO3-2 + Ca+2 - log_k -8.406 + log_k -8.406 delta_h -2.297 kcal - -analytic 8.481 -0.032644 -2133 # ref. 3 with data from Ellis, 1959, Plummer and Busenberg, 1982 - -Vm 36.9 + -analytic 8.481 -0.032644 -2133 # ref. 3 with data from Ellis, 1959, Plummer and Busenberg, 1982 + -Vm 36.9 Carnallite - KMgCl3:6H2O = K+ + Mg+2 + 3Cl- + 6H2O - log_k 4.35; -delta_h 1.17 - -analytical_expression 24.06 -3.11e-2 -3.09e3 # ref. 3 + KMgCl3:6H2O = K+ + Mg+2 + 3 Cl- + 6 H2O + log_k 4.35; -delta_h 1.17 + -analytical_expression 24.06 -3.11e-2 -3.09e3 # ref. 3 Vm 173.7 Celestite SrSO4 = Sr+2 + SO4-2 - log_k -6.630 - -analytic -7.14 6.11E-03 75 0 0 -1.79E-05 # ref. 3 - -Vm 46.4 + log_k -6.63 + -analytic -7.14 6.11E-3 75 0 0 -1.79E-5 # ref. 3 + -Vm 46.4 Chalcedony SiO2 + 2 H2O = H4SiO4 - -log_k -3.55; -delta_h 4.720 kcal - -Vm 23.1 + -log_k -3.55; -delta_h 4.72 kcal + -Vm 23.1 Chrysotile Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 # phreeqc.dat - -log_k 32.2 - -delta_h -46.800 kcal - -analytic 13.248 0.0 10217.1 -6.1894 - -Vm 110 + -log_k 32.2 + -delta_h -46.8 kcal + -analytic 13.248 0 10217.1 -6.1894 + -Vm 110 Diopside - CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 - 2 H2O + 2 H4SiO4 # llnl.dat - log_k 20.96 - -delta_H -134 kJ/mol + CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 - 2 H2O + 2 H4SiO4 # llnl.dat + log_k 20.96 + -delta_H -134 kJ/mol Vm 67.2 Dolomite CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 - log_k -17.09 + log_k -17.09 delta_h -9.436 kcal - -analytic -120.63 -0.1051 0 54.509 # 50175C, Bnzeth et al., 2018, GCA 224, 262-275. - -Vm 64.5 + -analytic -120.63 -0.1051 0 54.509 # 50175C, Bnzeth et al., 2018, GCA 224, 262-275 + -Vm 64.5 Enstatite - MgSiO3 + 2 H+ = - H2O + Mg+2 + H4SiO4 # llnl.dat - log_k 11.33 - -delta_H -83 kJ/mol + MgSiO3 + 2 H+ = - H2O + Mg+2 + H4SiO4 # llnl.dat + log_k 11.33 + -delta_H -83 kJ/mol Vm 31.3 Epsomite - MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O - log_k -1.881 - -analytical_expression 4.479 -6.99e-3 -1.265e3 # ref. 3 + MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O + log_k -1.881 + -analytical_expression 4.479 -6.99e-3 -1.265e3 # ref. 3 Vm 147 Forsterite - Mg2SiO4 + 4 H+ = H4SiO4 + 2 Mg+2 # llnl.dat - log_k 27.86 - -delta_H -206 kJ/mol + Mg2SiO4 + 4 H+ = H4SiO4 + 2 Mg+2 # llnl.dat + log_k 27.86 + -delta_H -206 kJ/mol Vm 43.7 Gaylussite CaNa2(CO3)2:5H2O = Ca+2 + 2 CO3-2 + 2 Na+ + 5 H2O - log_k -9.421 + log_k -9.421 Glaserite - NaK3(SO4)2 = Na+ + 3K+ + 2SO4-2 - log_k -3.803; -delta_h 25 - -Vm 123 + NaK3(SO4)2 = Na+ + 3 K+ + 2 SO4-2 + log_k -3.803; -delta_h 25 + -Vm 123 Glauberite - Na2Ca(SO4)2 = Ca+2 + 2 Na+ + 2 SO4-2 - log_k -5.31 - -analytical_expression 218.142 0 -9285 -77.735 # ref. 3 + Na2Ca(SO4)2 = Ca+2 + 2 Na+ + 2 SO4-2 + log_k -5.31 + -analytical_expression 218.142 0 -9285 -77.735 # ref. 3 Vm 100.4 Goergeyite - K2Ca5(SO4)6H2O = 2K+ + 5Ca+2 + 6SO4-2 + H2O + K2Ca5(SO4)6H2O = 2 K+ + 5 Ca+2 + 6 SO4-2 + H2O log_k -29.5 - -analytical_expression 1056.787 0 -52300 -368.06 # ref. 3 - -Vm 295.9 + -analytical_expression 1056.787 0 -52300 -368.06 # ref. 3 + -Vm 295.9 Gypsum CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O - -log_k -4.58; -delta_h -0.109 kcal - -analytical_expression 82.381 0 -3804.5 -29.9952 # ref. 3 - -Vm 73.9 + -log_k -4.58; -delta_h -0.109 kcal + -analytical_expression 82.381 0 -3804.5 -29.9952 # ref. 3 + -Vm 73.9 Halite - NaCl = Cl- + Na+ - log_k 1.570 - -analytical_expression 159.605 8.4294e-2 -3975.6 -66.857 0 -4.9364e-5 # ref. 3 - -Vm 27.1 + NaCl = Cl- + Na+ + log_k 1.57 + -analytical_expression 159.605 8.4294e-2 -3975.6 -66.857 0 -4.9364e-5 # ref. 3 + -Vm 27.1 Hexahydrite - MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O - log_k -1.635 - -analytical_expression -0.733 -2.80e-3 -8.57e-3 # ref. 3 + MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O + log_k -1.635 + -analytical_expression -0.733 -2.8e-3 -8.57e-3 # ref. 3 Vm 132 Huntite - CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3- # llnl.dat - log_k 10.30 - -analytical_expression -1.145e3 -3.249e-1 3.941e4 4.526e2 + CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3- # llnl.dat + log_k 10.3 + -analytical_expression -1.145e3 -3.249e-1 3.941e4 4.526e2 Vm 130.8 Kainite - KMgClSO4:3H2O = Cl- + K+ + Mg+2 + SO4-2 + 3 H2O - log_k -0.193 + KMgClSO4:3H2O = Cl- + K+ + Mg+2 + SO4-2 + 3 H2O + log_k -0.193 Kalicinite - KHCO3 = K+ + H+ + CO3-2 - log_k -9.94 # Harvie et al., 1984 + KHCO3 = K+ + H+ + CO3-2 + log_k -9.94 # Harvie et al., 1984 Kieserite - MgSO4:H2O = Mg+2 + SO4-2 + H2O - log_k -0.123 - -analytical_expression 47.24 -0.12077 -5.356e3 0 0 7.272e-5 # ref. 3 + MgSO4:H2O = Mg+2 + SO4-2 + H2O + log_k -0.123 + -analytical_expression 47.24 -0.12077 -5.356e3 0 0 7.272e-5 # ref. 3 Vm 53.8 Labile_S - Na4Ca(SO4)3:2H2O = 4Na+ + Ca+2 + 3SO4-2 + 2H2O - log_k -5.672 + Na4Ca(SO4)3:2H2O = 4 Na+ + Ca+2 + 3 SO4-2 + 2 H2O + log_k -5.672 Leonhardite - MgSO4:4H2O = Mg+2 + SO4-2 + 4H2O - log_k -0.887 + MgSO4:4H2O = Mg+2 + SO4-2 + 4 H2O + log_k -0.887 Leonite - K2Mg(SO4)2:4H2O = Mg+2 + 2 K+ + 2 SO4-2 + 4 H2O - log_k -3.979 + K2Mg(SO4)2:4H2O = Mg+2 + 2 K+ + 2 SO4-2 + 4 H2O + log_k -3.979 Magnesite - MgCO3 = CO3-2 + Mg+2 - log_k -7.834 - delta_h -6.169 + MgCO3 = CO3-2 + Mg+2 + log_k -7.834 + delta_h -6.169 Vm 28.3 MgCl2_2H2O - MgCl2:2H2O = Mg+2 + 2 Cl- + 2 H2O - -analytical_expression -10.273 0 7.403e3 # ref. 3 + MgCl2:2H2O = Mg+2 + 2 Cl- + 2 H2O + -analytical_expression -10.273 0 7.403e3 # ref. 3 MgCl2_4H2O - MgCl2:4H2O = Mg+2 + 2 Cl- + 4 H2O - -analytical_expression 12.98 -2.013e-2 # ref. 3 + MgCl2:4H2O = Mg+2 + 2 Cl- + 4 H2O + -analytical_expression 12.98 -2.013e-2 # ref. 3 Mirabilite - Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O - -analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3 + Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O + -analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3 Vm 216 Misenite - K8H6(SO4)7 = 6 H+ + 7 SO4-2 + 8 K+ - log_k -10.806 + K8H6(SO4)7 = 6 H+ + 7 SO4-2 + 8 K+ + log_k -10.806 Nahcolite - NaHCO3 = CO3-2 + H+ + Na+ - log_k -10.742 - Vm 38.0 + NaHCO3 = CO3-2 + H+ + Na+ + log_k -10.742 + Vm 38 Natron Na2CO3:10H2O = CO3-2 + 2 Na+ + 10 H2O - log_k -0.825 + log_k -0.825 Nesquehonite - MgCO3:3H2O = CO3-2 + Mg+2 + 3 H2O - log_k -5.167 + MgCO3:3H2O = CO3-2 + Mg+2 + 3 H2O + log_k -5.167 Pentahydrite - MgSO4:5H2O = Mg+2 + SO4-2 + 5 H2O - log_k -1.285 + MgSO4:5H2O = Mg+2 + SO4-2 + 5 H2O + log_k -1.285 Pirssonite - Na2Ca(CO3)2:2H2O = 2Na+ + Ca+2 + 2CO3-2 + 2 H2O - log_k -9.234 + Na2Ca(CO3)2:2H2O = 2 Na+ + Ca+2 + 2 CO3-2 + 2 H2O + log_k -9.234 Polyhalite - K2MgCa2(SO4)4:2H2O = 2K+ + Mg+2 + 2 Ca+2 + 4SO4-2 + 2 H2O - log_k -13.744 + K2MgCa2(SO4)4:2H2O = 2 K+ + Mg+2 + 2 Ca+2 + 4 SO4-2 + 2 H2O + log_k -13.744 Vm 218 Portlandite - Ca(OH)2 = Ca+2 + 2 OH- - log_k -5.190 + Ca(OH)2 = Ca+2 + 2 OH- + log_k -5.19 Quartz SiO2 + 2 H2O = H4SiO4 - -log_k -3.98; -delta_h 5.990 kcal - -Vm 22.67 + -log_k -3.98; -delta_h 5.99 kcal + -Vm 22.67 Schoenite - K2Mg(SO4)2:6H2O = 2K+ + Mg+2 + 2 SO4-2 + 6H2O - log_k -4.328 + K2Mg(SO4)2:6H2O = 2 K+ + Mg+2 + 2 SO4-2 + 6 H2O + log_k -4.328 Sepiolite(d) - Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat - -log_k 18.66 - -Vm 162 + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat + -log_k 18.66 + -Vm 162 Sepiolite - Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat - -log_k 15.760 - -delta_h -10.700 kcal - -Vm 154 + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat + -log_k 15.76 + -delta_h -10.7 kcal + -Vm 154 SiO2(a) SiO2 + 2 H2O = H4SiO4 - -log_k -2.71; -delta_h 3.340 kcal - -analytic 20.42 3.107e-3 -1492 -7.68 # ref. 3 - -Vm 25.7 + -log_k -2.71; -delta_h 3.34 kcal + -analytic 20.42 3.107e-3 -1492 -7.68 # ref. 3 + -Vm 25.7 Sylvite - KCl = K+ + Cl- - log_k 0.90; -delta_h 8 - -analytical_expression -50.571 9.8815e-2 1.3135e4 0 -1.3754e6 -7.393e-5 # ref. 3 + KCl = K+ + Cl- + log_k 0.9; -delta_h 8 + -analytical_expression -50.571 9.8815e-2 1.3135e4 0 -1.3754e6 -7.393e-5 # ref. 3 Vm 37.5 Syngenite - K2Ca(SO4)2:H2O = 2K+ + Ca+2 + 2SO4-2 + H2O - log_k -6.43; -delta_h -32.65 # ref. 3 - -Vm 127.3 + K2Ca(SO4)2:H2O = 2 K+ + Ca+2 + 2 SO4-2 + H2O + log_k -6.43; -delta_h -32.65 # ref. 3 + -Vm 127.3 Talc Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 # phreeqc.dat - -log_k 21.399 + -log_k 21.399 -delta_h -46.352 kcal - -Vm 140 + -Vm 140 Thenardite Na2SO4 = 2 Na+ + SO4-2 - -analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 - -Vm 52.9 + -analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 + -Vm 52.9 Trona - Na3H(CO3)2:2H2O = 3 Na+ + H+ + 2CO3-2 + 2H2O - log_k -11.384 + Na3H(CO3)2:2H2O = 3 Na+ + H+ + 2 CO3-2 + 2 H2O + log_k -11.384 Vm 106 Borax - Na2(B4O5(OH)4):8H2O + 2 H+ = 4 B(OH)3 + 2 Na+ + 5 H2O - log_k 12.464 + Na2(B4O5(OH)4):8H2O + 2 H+ = 4 B(OH)3 + 2 Na+ + 5 H2O + log_k 12.464 Vm 223 Boric_acid,s - B(OH)3 = B(OH)3 - log_k -0.030 + B(OH)3 = B(OH)3 + log_k -0.03 KB5O8:4H2O - KB5O8:4H2O + 3H2O + H+ = 5B(OH)3 + K+ - log_k 4.671 + KB5O8:4H2O + 3 H2O + H+ = 5 B(OH)3 + K+ + log_k 4.671 K2B4O7:4H2O - K2B4O7:4H2O + H2O + 2H+ = 4B(OH)3 + 2K+ - log_k 13.906 + K2B4O7:4H2O + H2O + 2 H+ = 4 B(OH)3 + 2 K+ + log_k 13.906 NaBO2:4H2O - NaBO2:4H2O + H+ = B(OH)3 + Na+ + 3H2O - log_k 9.568 + NaBO2:4H2O + H+ = B(OH)3 + Na+ + 3 H2O + log_k 9.568 NaB5O8:5H2O - NaB5O8:5H2O + 2H2O + H+ = 5B(OH)3 + Na+ - log_k 5.895 + NaB5O8:5H2O + 2 H2O + H+ = 5 B(OH)3 + Na+ + log_k 5.895 Teepleite - Na2B(OH)4Cl + H+ = B(OH)3 + 2Na+ + Cl- + H2O - log_k 10.840 + Na2B(OH)4Cl + H+ = B(OH)3 + 2 Na+ + Cl- + H2O + log_k 10.84 CO2(g) CO2 = CO2 - log_k -1.468 + log_k -1.468 delta_h -4.776 kcal - -analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5 - -T_c 304.2 # critical T, K - -P_c 72.80 # critical P, atm + -analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5 + -T_c 304.2 # critical T, K + -P_c 72.8 # critical P, atm -Omega 0.225 # acentric factor H2O(g) H2O = H2O - log_k 1.506; delta_h -44.03 kJ - -T_c 647.3 # critical T, K - -P_c 217.60 # critical P, atm - -Omega 0.344 # acentric factor - -analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6 + log_k 1.506; delta_h -44.03 kJ + -T_c 647.3 # critical T, K + -P_c 217.6 # critical P, atm + -Omega 0.344 # acentric factor + -analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6 # redox-uncoupled gases Oxg(g) Oxg = Oxg - -analytic -7.5001 7.8981e-003 0.0 0.0 2.0027e+005 - T_c 154.6 ; -P_c 49.80 ; -Omega 0.021 + -analytic -7.5001 7.8981e-3 0 0 2.0027e+5 + T_c 154.6; -P_c 49.8; -Omega 0.021 Hdg(g) Hdg = Hdg - -analytic -9.3114e+000 4.6473e-003 -4.9335e+001 1.4341e+000 1.2815e+005 - -T_c 33.2 ; -P_c 12.80 ; -Omega -0.225 + -analytic -9.3114e+0 4.6473e-3 -4.9335e+1 1.4341e+0 1.2815e+5 + -T_c 33.2; -P_c 12.8; -Omega -0.225 Ntg(g) Ntg = Ntg - -analytic -58.453 1.81800E-03 3199 17.909 -27460 - T_c 126.2 ; -P_c 33.50 ; -Omega 0.039 + -analytic -58.453 1.818E-3 3199 17.909 -27460 + T_c 126.2; -P_c 33.5; -Omega 0.039 Mtg(g) Mtg = Mtg - -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100C - T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100C + T_c 190.6; -P_c 45.4; -Omega 0.008 H2Sg(g) - H2Sg = H+ + HSg- - -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 - T_c 373.2 ; -P_c 88.20 ; -Omega 0.1 + H2Sg = H+ + HSg- + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + T_c 373.2; -P_c 88.2; -Omega 0.1 PITZER -B0 - B(OH)4- K+ 0.035 - B(OH)4- Na+ -0.0427 - B3O3(OH)4- K+ -0.13 - B3O3(OH)4- Na+ -0.056 - B4O5(OH)4-2 K+ -0.022 - B4O5(OH)4-2 Na+ -0.11 - Ba+2 Br- 0.31455 0 0 -0.33825E-3 - Ba+2 Cl- 0.5268 0 0 0 0 4.75e4 # ref. 3 - Ba+2 OH- 0.17175 - Br- H+ 0.1960 0 0 -2.049E-4 - Br- K+ 0.0569 0 0 7.39E-4 - Br- Li+ 0.1748 0 0 -1.819E-4 - Br- Mg+2 0.4327 0 0 -5.625E-5 - Br- Na+ 0.0973 0 0 7.692E-4 - Br- Sr+2 0.331125 0 0 -0.32775E-3 - Ca+2 Br- 0.3816 0 0 -5.2275E-4 - Ca+2 Cl- 0.3159 0 0 -3.27e-4 1.4e-7 # ref. 3 - Ca+2 HCO3- 0.4 - Ca+2 HSO4- 0.2145 - Ca+2 OH- -0.1747 - Ca+2 SO4-2 0 # ref. 3 - CaB(OH)4+ Cl- 0.12 - Cl- Fe+2 0.335925 - Cl- H+ 0.1775 0 0 -3.081E-4 - Cl- K+ 0.04808 -758.48 -4.7062 0.010072 -3.7599e-6 # ref. 3 - Cl- Li+ 0.1494 0 0 -1.685E-4 - Cl- Mg+2 0.351 0 0 -9.32e-4 5.94e-7 # ref. 3 - Cl- MgB(OH)4+ 0.16 - Cl- MgOH+ -0.1 - Cl- Mn+2 0.327225 - Cl- Na+ 7.534e-2 9598.4 35.48 -5.8731e-2 1.798e-5 -5e5 # ref. 3 - Cl- Sr+2 0.2858 0 0 0.717E-3 - CO3-2 K+ 0.1488 0 0 1.788E-3 - CO3-2 Na+ 0.0399 0 0 1.79E-3 - Fe+2 HSO4- 0.4273 - Fe+2 SO4-2 0.2568 - H+ HSO4- 0.2065 - H+ SO4-2 0.0298 - HCO3- K+ 0.0296 0 0 0.996E-3 - HCO3- Mg+2 0.329 - HCO3- Na+ -0.018 # ref. 3 + new -analytic for calcite - HCO3- Sr+2 0.12 - HSO4- K+ -0.0003 - HSO4- Mg+2 0.4746 - HSO4- Na+ 0.0454 - K+ OH- 0.1298 - K+ SO4-2 3.17e-2 0 0 9.28e-4 # ref. 3 - Li+ OH- 0.015 - Li+ SO4-2 0.136275 0 0 0.5055E-3 - Mg+2 SO4-2 0.2135 -951 0 -2.34e-2 2.28e-5 # ref. 3 - Mn+2 SO4-2 0.2065 - Na+ OH- 0.0864 0 0 7.00E-4 - Na+ SO4-2 2.73e-2 0 -5.8 9.89e-3 0 -1.563e5 # ref. 3 - SO4-2 Sr+2 0.200 0 0 -2.9E-3 + B(OH)4- K+ 0.035 + B(OH)4- Na+ -0.0427 + B3O3(OH)4- K+ -0.13 + B3O3(OH)4- Na+ -0.056 + B4O5(OH)4-2 K+ -0.022 + B4O5(OH)4-2 Na+ -0.11 + Ba+2 Br- 0.31455 0 0 -0.33825E-3 + Ba+2 Cl- 0.5268 0 0 0 0 4.75e4 # ref. 3 + Ba+2 OH- 0.17175 + Br- H+ 0.196 0 0 -2.049E-4 + Br- K+ 0.0569 0 0 7.39E-4 + Br- Li+ 0.1748 0 0 -1.819E-4 + Br- Mg+2 0.4327 0 0 -5.625E-5 + Br- Na+ 0.0973 0 0 7.692E-4 + Br- Sr+2 0.331125 0 0 -0.32775E-3 + Ca+2 Br- 0.3816 0 0 -5.2275E-4 + Ca+2 Cl- 0.3159 0 0 -3.27e-4 1.4e-7 # ref. 3 + Ca+2 HCO3- 0.4 + Ca+2 HSO4- 0.2145 + Ca+2 OH- -0.1747 + Ca+2 SO4-2 0 # ref. 3 + CaB(OH)4+ Cl- 0.12 + Cl- Fe+2 0.335925 + Cl- H+ 0.1775 0 0 -3.081E-4 + Cl- K+ 0.04808 -758.48 -4.7062 0.010072 -3.7599e-6 # ref. 3 + Cl- Li+ 0.1494 0 0 -1.685E-4 + Cl- Mg+2 0.351 0 0 -9.32e-4 5.94e-7 # ref. 3 + Cl- MgB(OH)4+ 0.16 + Cl- MgOH+ -0.1 + Cl- Mn+2 0.327225 + Cl- Na+ 7.534e-2 9598.4 35.48 -5.8731e-2 1.798e-5 -5e5 # ref. 3 + Cl- Sr+2 0.2858 0 0 0.717E-3 + CO3-2 K+ 0.1488 0 0 1.788E-3 + CO3-2 Na+ 0.0399 0 0 1.79E-3 + Fe+2 HSO4- 0.4273 + Fe+2 SO4-2 0.2568 + H+ HSO4- 0.2065 + H+ SO4-2 0.0298 + HCO3- K+ 0.0296 0 0 0.996E-3 + HCO3- Mg+2 0.329 + HCO3- Na+ -0.018 # ref. 3 new -analytic for calcite + HCO3- Sr+2 0.12 + HSO4- K+ -0.0003 + HSO4- Mg+2 0.4746 + HSO4- Na+ 0.0454 + K+ OH- 0.1298 + K+ SO4-2 3.17e-2 0 0 9.28e-4 # ref. 3 + Li+ OH- 0.015 + Li+ SO4-2 0.136275 0 0 0.5055E-3 + Mg+2 SO4-2 0.2135 -951 0 -2.34e-2 2.28e-5 # ref. 3 + Mn+2 SO4-2 0.2065 + Na+ OH- 0.0864 0 0 7E-4 + Na+ SO4-2 2.73e-2 0 -5.8 9.89e-3 0 -1.563e5 # ref. 3 + SO4-2 Sr+2 0.2 0 0 -2.9E-3 -B1 - B(OH)4- K+ 0.14 - B(OH)4- Na+ 0.089 - B3O3(OH)4- Na+ -0.910 - B4O5(OH)4-2 Na+ -0.40 - Ba+2 Br- 1.56975 0 0 6.78E-3 - Ba+2 Cl- 0.687 0 0 1.417e-2 # ref. 3 - Ba+2 OH- 1.2 - Br- H+ 0.3564 0 0 4.467E-4 - Br- K+ 0.2212 0 0 17.40E-4 - Br- Li+ 0.2547 0 0 6.636E-4 - Br- Mg+2 1.753 0 0 3.8625E-3 - Br- Na+ 0.2791 0 0 10.79E-4 - Br- Sr+2 1.7115 0 0 6.5325E-3 - Ca+2 Br- 1.613 0 0 6.0375E-3 - Ca+2 Cl- 1.614 0 0 7.63e-3 -8.19e-7 # ref. 3 - Ca+2 HCO3- 2.977 # ref. 3 + new -analytic for calcite - Ca+2 HSO4- 2.53 - Ca+2 OH- -0.2303 - Ca+2 SO4-2 3.546 0 0 5.77e-3 # ref. 3 - Cl- Fe+2 1.53225 - Cl- H+ 0.2945 0 0 1.419E-4 - Cl- K+ 0.2168 0 -6.895 2.262e-2 -9.293e-6 -1e5 # ref. 3 - Cl- Li+ 0.3074 0 0 5.366E-4 - Cl- Mg+2 1.65 0 0 -1.09e-2 2.60e-5 # ref. 3 - Cl- MgOH+ 1.658 - Cl- Mn+2 1.55025 - Cl- Na+ 0.2769 1.377e4 46.8 -6.9512e-2 2e-5 -7.4823e5 # ref. 3 - Cl- Sr+2 1.667 0 0 2.8425E-3 - CO3-2 K+ 1.43 0 0 2.051E-3 - CO3-2 Na+ 1.389 0 0 2.05E-3 - Fe+2 HSO4- 3.48 - Fe+2 SO4-2 3.063 - H+ HSO4- 0.5556 - HCO3- K+ 0.25 0 0 1.104E-3 # ref. 3 - HCO3- Mg+2 0.6072 - HCO3- Na+ 0 # ref. 3 + new -analytic for calcite - HSO4- K+ 0.1735 - HSO4- Mg+2 1.729 - HSO4- Na+ 0.398 - K+ OH- 0.32 - K+ SO4-2 0.756 -1.514e4 -80.3 0.1091 # ref. 3 - Li+ OH- 0.14 - Li+ SO4-2 1.2705 0 0 1.41E-3 - Mg+2 SO4-2 3.367 -5.78e3 0 -1.48e-1 1.576e-4 # ref. 3 - Mn+2 SO4-2 2.9511 - Na+ OH- 0.253 0 0 1.34E-4 - Na+ SO4-2 0.956 2.663e3 0 1.158e-2 0 -3.194e5 # ref. 3 - SO4-2 Sr+2 3.1973 0 0 27e-3 + B(OH)4- K+ 0.14 + B(OH)4- Na+ 0.089 + B3O3(OH)4- Na+ -0.91 + B4O5(OH)4-2 Na+ -0.4 + Ba+2 Br- 1.56975 0 0 6.78E-3 + Ba+2 Cl- 0.687 0 0 1.417e-2 # ref. 3 + Ba+2 OH- 1.2 + Br- H+ 0.3564 0 0 4.467E-4 + Br- K+ 0.2212 0 0 17.4E-4 + Br- Li+ 0.2547 0 0 6.636E-4 + Br- Mg+2 1.753 0 0 3.8625E-3 + Br- Na+ 0.2791 0 0 10.79E-4 + Br- Sr+2 1.7115 0 0 6.5325E-3 + Ca+2 Br- 1.613 0 0 6.0375E-3 + Ca+2 Cl- 1.614 0 0 7.63e-3 -8.19e-7 # ref. 3 + Ca+2 HCO3- 2.977 # ref. 3 new -analytic for calcite + Ca+2 HSO4- 2.53 + Ca+2 OH- -0.2303 + Ca+2 SO4-2 3.546 0 0 5.77e-3 # ref. 3 + Cl- Fe+2 1.53225 + Cl- H+ 0.2945 0 0 1.419E-4 + Cl- K+ 0.2168 0 -6.895 2.262e-2 -9.293e-6 -1e5 # ref. 3 + Cl- Li+ 0.3074 0 0 5.366E-4 + Cl- Mg+2 1.65 0 0 -1.09e-2 2.6e-5 # ref. 3 + Cl- MgOH+ 1.658 + Cl- Mn+2 1.55025 + Cl- Na+ 0.2769 1.377e4 46.8 -6.9512e-2 2e-5 -7.4823e5 # ref. 3 + Cl- Sr+2 1.667 0 0 2.8425E-3 + CO3-2 K+ 1.43 0 0 2.051E-3 + CO3-2 Na+ 1.389 0 0 2.05E-3 + Fe+2 HSO4- 3.48 + Fe+2 SO4-2 3.063 + H+ HSO4- 0.5556 + HCO3- K+ 0.25 0 0 1.104E-3 # ref. 3 + HCO3- Mg+2 0.6072 + HCO3- Na+ 0 # ref. 3 new -analytic for calcite + HSO4- K+ 0.1735 + HSO4- Mg+2 1.729 + HSO4- Na+ 0.398 + K+ OH- 0.32 + K+ SO4-2 0.756 -1.514e4 -80.3 0.1091 # ref. 3 + Li+ OH- 0.14 + Li+ SO4-2 1.2705 0 0 1.41E-3 + Mg+2 SO4-2 3.367 -5.78e3 0 -1.48e-1 1.576e-4 # ref. 3 + Mn+2 SO4-2 2.9511 + Na+ OH- 0.253 0 0 1.34E-4 + Na+ SO4-2 0.956 2.663e3 0 1.158e-2 0 -3.194e5 # ref. 3 + SO4-2 Sr+2 3.1973 0 0 27e-3 -B2 - Ca+2 Cl- -1.13 0 0 -0.0476 # ref. 3 - Ca+2 OH- -5.72 - Ca+2 SO4-2 -59.3 0 0 -0.443 -3.96e-6 # ref. 3 - Fe+2 SO4-2 -42.0 - HCO3- Na+ 8.22 0 0 -0.049 # ref. 3 + new -analytic for calcite - Mg+2 SO4-2 -32.45 0 -3.236e3 21.812 -1.8859e-2 # ref. 3 - Mn+2 SO4-2 -40.0 - SO4-2 Sr+2 -54.24 0 0 -0.42 + Ca+2 Cl- -1.13 0 0 -0.0476 # ref. 3 + Ca+2 OH- -5.72 + Ca+2 SO4-2 -59.3 0 0 -0.443 -3.96e-6 # ref. 3 + Fe+2 SO4-2 -42 + HCO3- Na+ 8.22 0 0 -0.049 # ref. 3 new -analytic for calcite + Mg+2 SO4-2 -32.45 0 -3.236e3 21.812 -1.8859e-2 # ref. 3 + Mn+2 SO4-2 -40 + SO4-2 Sr+2 -54.24 0 0 -0.42 -C0 - B(OH)4- Na+ 0.0114 - Ba+2 Br- -0.0159576 - Ba+2 Cl- -0.143 -114.5 # ref. 3 - Br- Ca+2 -0.00257 - Br- H+ 0.00827 0 0 -5.685E-5 - Br- K+ -0.00180 0 0 -7.004E-5 - Br- Li+ 0.0053 0 0 -2.813E-5 - Br- Mg+2 0.00312 - Br- Na+ 0.00116 0 0 -9.30E-5 - Br- Sr+2 0.00122506 - Ca+2 Cl- 1.4e-4 -57 -0.098 -7.83e-4 7.18e-7 # ref. 3 - Ca+2 SO4-2 0.114 # ref. 3 - Cl- Fe+2 -0.00860725 - Cl- H+ 0.0008 0 0 6.213E-5 - Cl- K+ -7.88e-4 91.27 0.58643 -1.298e-3 4.9567e-7 # ref. 3 - Cl- Li+ 0.00359 0 0 -4.520E-5 - Cl- Mg+2 0.00651 0 0 -2.50e-4 2.418e-7 # ref. 3 - Cl- Mn+2 -0.0204972 - Cl- Na+ 1.48e-3 -120.5 -0.2081 0 1.166e-7 11121 # ref. 3 - Cl- Sr+2 -0.00130 - CO3-2 K+ -0.0015 - CO3-2 Na+ 0.0044 - Fe+2 SO4-2 0.0209 - H+ SO4-2 0.0438 - HCO3- K+ -0.008 - K+ OH- 0.0041 - K+ SO4-2 8.18e-3 -625 -3.30 4.06e-3 # ref. 3 - Li+ SO4-2 -0.00399338 0 0 -2.33345e-4 - Mg+2 SO4-2 2.875e-2 0 -2.084 1.1428e-2 -8.228e-6 # ref. 3 - Mn+2 SO4-2 0.01636 - Na+ OH- 0.0044 0 0 -18.94E-5 - Na+ SO4-2 3.418e-3 -384 0 -8.451e-4 0 5.177e4 # ref. 3 + B(OH)4- Na+ 0.0114 + Ba+2 Br- -0.0159576 + Ba+2 Cl- -0.143 -114.5 # ref. 3 + Br- Ca+2 -0.00257 + Br- H+ 0.00827 0 0 -5.685E-5 + Br- K+ -0.0018 0 0 -7.004E-5 + Br- Li+ 0.0053 0 0 -2.813E-5 + Br- Mg+2 0.00312 + Br- Na+ 0.00116 0 0 -9.3E-5 + Br- Sr+2 0.00122506 + Ca+2 Cl- 1.4e-4 -57 -0.098 -7.83e-4 7.18e-7 # ref. 3 + Ca+2 SO4-2 0.114 # ref. 3 + Cl- Fe+2 -0.00860725 + Cl- H+ 0.0008 0 0 6.213E-5 + Cl- K+ -7.88e-4 91.27 0.58643 -1.298e-3 4.9567e-7 # ref. 3 + Cl- Li+ 0.00359 0 0 -4.52E-5 + Cl- Mg+2 0.00651 0 0 -2.5e-4 2.418e-7 # ref. 3 + Cl- Mn+2 -0.0204972 + Cl- Na+ 1.48e-3 -120.5 -0.2081 0 1.166e-7 11121 # ref. 3 + Cl- Sr+2 -0.0013 + CO3-2 K+ -0.0015 + CO3-2 Na+ 0.0044 + Fe+2 SO4-2 0.0209 + H+ SO4-2 0.0438 + HCO3- K+ -0.008 + K+ OH- 0.0041 + K+ SO4-2 8.18e-3 -625 -3.3 4.06e-3 # ref. 3 + Li+ SO4-2 -0.00399338 0 0 -2.33345e-4 + Mg+2 SO4-2 2.875e-2 0 -2.084 1.1428e-2 -8.228e-6 # ref. 3 + Mn+2 SO4-2 0.01636 + Na+ OH- 0.0044 0 0 -18.94E-5 + Na+ SO4-2 3.418e-3 -384 0 -8.451e-4 0 5.177e4 # ref. 3 -THETA - B(OH)4- Cl- -0.065 - B(OH)4- SO4-2 -0.012 - B3O3(OH)4- Cl- 0.12 - B3O3(OH)4- HCO3- -0.10 - B3O3(OH)4- SO4-2 0.10 - B4O5(OH)4-2 Cl- 0.074 - B4O5(OH)4-2 HCO3- -0.087 - B4O5(OH)4-2 SO4-2 0.12 - Ba+2 Na+ 0.07 # ref. 3 - Br- OH- -0.065 - Ca+2 H+ 0.092 - Ca+2 K+ -5.35e-3 0 0 3.08e-4 # ref. 3 - Ca+2 Mg+2 0.007 - Ca+2 Na+ 9.22e-2 0 0 -4.29e-4 1.21e-6 # ref. 3 - Cl- CO3-2 -0.02 - Cl- HCO3- 0.03 - Cl- HSO4- -0.006 - Cl- OH- -0.05 - Cl- SO4-2 0.03 # ref. 3 - CO3-2 OH- 0.1 - CO3-2 SO4-2 0.02 - H+ K+ 0.005 - H+ Mg+2 0.1 - H+ Na+ 0.036 - HCO3- CO3-2 -0.04 - HCO3- SO4-2 0.01 - K+ Na+ -0.012 - Mg+2 Na+ 0.07 - Na+ Sr+2 0.051 - OH- SO4-2 -0.013 + B(OH)4- Cl- -0.065 + B(OH)4- SO4-2 -0.012 + B3O3(OH)4- Cl- 0.12 + B3O3(OH)4- HCO3- -0.1 + B3O3(OH)4- SO4-2 0.1 + B4O5(OH)4-2 Cl- 0.074 + B4O5(OH)4-2 HCO3- -0.087 + B4O5(OH)4-2 SO4-2 0.12 + Ba+2 Na+ 0.07 # ref. 3 + Br- OH- -0.065 + Ca+2 H+ 0.092 + Ca+2 K+ -5.35e-3 0 0 3.08e-4 # ref. 3 + Ca+2 Mg+2 0.007 + Ca+2 Na+ 9.22e-2 0 0 -4.29e-4 1.21e-6 # ref. 3 + Cl- CO3-2 -0.02 + Cl- HCO3- 0.03 + Cl- HSO4- -0.006 + Cl- OH- -0.05 + Cl- SO4-2 0.03 # ref. 3 + CO3-2 OH- 0.1 + CO3-2 SO4-2 0.02 + H+ K+ 0.005 + H+ Mg+2 0.1 + H+ Na+ 0.036 + HCO3- CO3-2 -0.04 + HCO3- SO4-2 0.01 + K+ Na+ -0.012 + Mg+2 Na+ 0.07 + Na+ Sr+2 0.051 + OH- SO4-2 -0.013 -LAMDA - B(OH)3 Cl- 0.091 - B(OH)3 K+ -0.14 - B(OH)3 Na+ -0.097 - B(OH)3 SO4-2 0.018 - B3O3(OH)4- B(OH)3 -0.20 - Ca+2 CO2 0.183 - Ca+2 H4SiO4 0.238 # ref. 3 - Cl- CO2 -0.005 - Cl- H2Sg -0.005 - Cl- (H2Sg)2 -0.005 - CO2 CO2 -1.34e-2 348 0.803 # new VM("CO2"), CO2 solubilities at high P, 0 - 150C - CO2 HSO4- -0.003 - CO2 K+ 0.051 - CO2 Mg+2 0.183 - CO2 Na+ 0.085 - CO2 SO4-2 0.075 # Rumpf and Maurer, 1993. - H2Sg Na+ 0.1047 0 -0.0413 # Xia et al., 2000, Ind. Eng. Chem. Res. 39, 1064 - H2Sg SO4-2 0 0 0.679 - (H2Sg)2 Na+ 0.0123 0 0.256 - H4SiO4 K+ 0.0298 # ref. 3 - H4SiO4 Li+ 0.143 # ref. 3 - H4SiO4 Mg+2 0.238 -1788 -9.023 0.0103 # ref. 3 - H4SiO4 Na+ 0.0566 75.3 0.115 # ref. 3 - H4SiO4 SO4-2 -0.085 0 0.28 -8.25e-4 # ref. 3 + B(OH)3 Cl- 0.091 + B(OH)3 K+ -0.14 + B(OH)3 Na+ -0.097 + B(OH)3 SO4-2 0.018 + B3O3(OH)4- B(OH)3 -0.2 + Ca+2 CO2 0.183 + Ca+2 H4SiO4 0.238 # ref. 3 + Cl- CO2 -0.005 + Cl- H2Sg -0.005 + Cl- (H2Sg)2 -0.005 + CO2 CO2 -1.34e-2 348 0.803 # new VM("CO2"), CO2 solubilities at high P, 0 - 150C + CO2 HSO4- -0.003 + CO2 K+ 0.051 + CO2 Mg+2 0.183 + CO2 Na+ 0.085 + CO2 SO4-2 0.075 # Rumpf and Maurer, 1993 + H2Sg Na+ 0.1047 0 -0.0413 # Xia et al., 2000, Ind. Eng. Chem. Res. 39, 1064 + H2Sg SO4-2 0 0 0.679 + (H2Sg)2 Na+ 0.0123 0 0.256 + H4SiO4 K+ 0.0298 # ref. 3 + H4SiO4 Li+ 0.143 # ref. 3 + H4SiO4 Mg+2 0.238 -1788 -9.023 0.0103 # ref. 3 + H4SiO4 Na+ 0.0566 75.3 0.115 # ref. 3 + H4SiO4 SO4-2 -0.085 0 0.28 -8.25e-4 # ref. 3 -ZETA - B(OH)3 Cl- H+ -0.0102 - B(OH)3 Na+ SO4-2 0.046 - Cl- H4SiO4 K+ -0.0153 # ref. 3 - Cl- H4SiO4 Li+ -0.0196 # ref. 3 - CO2 Na+ SO4-2 -0.015 - H2Sg Cl- Na+ -0.0123 # Xia et al., 2000, Ind. Eng. Chem. Res. 39, 1064 - H2Sg Na+ SO4-2 0.157 - (H2Sg)2 Cl- Na+ 0.0119 - (H2Sg)2 Na+ SO4-2 -0.167 + B(OH)3 Cl- H+ -0.0102 + B(OH)3 Na+ SO4-2 0.046 + Cl- H4SiO4 K+ -0.0153 # ref. 3 + Cl- H4SiO4 Li+ -0.0196 # ref. 3 + CO2 Na+ SO4-2 -0.015 + H2Sg Cl- Na+ -0.0123 # Xia et al., 2000, Ind. Eng. Chem. Res. 39, 1064 + H2Sg Na+ SO4-2 0.157 + (H2Sg)2 Cl- Na+ 0.0119 + (H2Sg)2 Na+ SO4-2 -0.167 -PSI - B(OH)4- Cl- Na+ -0.0073 - B3O3(OH)4- Cl- Na+ -0.024 - B4O5(OH)4-2 Cl- Na+ 0.026 - Br- K+ Na+ -0.0022 - Br- K+ OH- -0.014 - Br- Na+ H+ -0.012 - Br- Na+ OH- -0.018 - Ca+2 Cl- H+ -0.015 - Ca+2 Cl- K+ -0.025 - Ca+2 Cl- Mg+2 -0.012 - Ca+2 Cl- Na+ -1.48e-2 0 0 -5.2e-6 # ref. 3 - Ca+2 Cl- OH- -0.025 - Ca+2 Cl- SO4-2 -0.122 0 0 -1.21e-3 # ref. 3 - Ca+2 K+ SO4-2 -0.0365 # ref. 3 - Ca+2 Mg+2 SO4-2 0.024 - Ca+2 Na+ SO4-2 -0.055 17.2 # ref. 3 - Cl- Br- K+ 0 - Cl- CO3-2 K+ 0.004 - Cl- CO3-2 Na+ 0.0085 - Cl- H+ K+ -0.011 - Cl- H+ Mg+2 -0.011 - Cl- H+ Na+ -0.004 - Cl- HCO3- Mg+2 -0.096 - Cl- HCO3- Na+ 0 # ref. 3 + new -analytic for calcite - Cl- HSO4- H+ 0.013 - Cl- HSO4- Na+ -0.006 - Cl- K+ Mg+2 -0.022 -14.27 # ref. 3 - Cl- K+ Na+ -0.0015 0 0 1.8e-5 # ref. 3 - Cl- K+ OH- -0.006 - Cl- K+ SO4-2 -1e-3 # ref. 3 - Cl- Mg+2 MgOH+ 0.028 - Cl- Mg+2 Na+ -0.012 -9.51 # ref. 3 - Cl- Mg+2 SO4-2 -0.008 32.63 # ref. 3 - Cl- Na+ OH- -0.006 - Cl- Na+ SO4-2 0 # ref. 3 - Cl- Na+ Sr+2 -0.0021 - CO3-2 HCO3- K+ 0.012 - CO3-2 HCO3- Na+ 0.002 - CO3-2 K+ Na+ 0.003 - CO3-2 K+ OH- -0.01 - CO3-2 K+ SO4-2 -0.009 - CO3-2 Na+ OH- -0.017 - CO3-2 Na+ SO4-2 -0.005 - H+ HSO4- K+ -0.0265 - H+ HSO4- Mg+2 -0.0178 - H+ HSO4- Na+ -0.0129 - H+ K+ Br- -0.021 - H+ K+ SO4-2 0.197 - HCO3- K+ Na+ -0.003 - HCO3- Mg+2 SO4-2 -0.161 - HCO3- Na+ SO4-2 -0.005 - HSO4- K+ SO4-2 -0.0677 - HSO4- Mg+2 SO4-2 -0.0425 - HSO4- Na+ SO4-2 -0.0094 - K+ Mg+2 SO4-2 -0.048 - K+ Na+ SO4-2 -0.010 - K+ OH- SO4-2 -0.050 - Mg+2 Na+ SO4-2 -0.015 - Na+ OH- SO4-2 -0.009 + B(OH)4- Cl- Na+ -0.0073 + B3O3(OH)4- Cl- Na+ -0.024 + B4O5(OH)4-2 Cl- Na+ 0.026 + Br- K+ Na+ -0.0022 + Br- K+ OH- -0.014 + Br- Na+ H+ -0.012 + Br- Na+ OH- -0.018 + Ca+2 Cl- H+ -0.015 + Ca+2 Cl- K+ -0.025 + Ca+2 Cl- Mg+2 -0.012 + Ca+2 Cl- Na+ -1.48e-2 0 0 -5.2e-6 # ref. 3 + Ca+2 Cl- OH- -0.025 + Ca+2 Cl- SO4-2 -0.122 0 0 -1.21e-3 # ref. 3 + Ca+2 K+ SO4-2 -0.0365 # ref. 3 + Ca+2 Mg+2 SO4-2 0.024 + Ca+2 Na+ SO4-2 -0.055 17.2 # ref. 3 + Cl- Br- K+ 0 + Cl- CO3-2 K+ 0.004 + Cl- CO3-2 Na+ 0.0085 + Cl- H+ K+ -0.011 + Cl- H+ Mg+2 -0.011 + Cl- H+ Na+ -0.004 + Cl- HCO3- Mg+2 -0.096 + Cl- HCO3- Na+ 0 # ref. 3 new -analytic for calcite + Cl- HSO4- H+ 0.013 + Cl- HSO4- Na+ -0.006 + Cl- K+ Mg+2 -0.022 -14.27 # ref. 3 + Cl- K+ Na+ -0.0015 0 0 1.8e-5 # ref. 3 + Cl- K+ OH- -0.006 + Cl- K+ SO4-2 -1e-3 # ref. 3 + Cl- Mg+2 MgOH+ 0.028 + Cl- Mg+2 Na+ -0.012 -9.51 # ref. 3 + Cl- Mg+2 SO4-2 -0.008 32.63 # ref. 3 + Cl- Na+ OH- -0.006 + Cl- Na+ SO4-2 0 # ref. 3 + Cl- Na+ Sr+2 -0.0021 + CO3-2 HCO3- K+ 0.012 + CO3-2 HCO3- Na+ 0.002 + CO3-2 K+ Na+ 0.003 + CO3-2 K+ OH- -0.01 + CO3-2 K+ SO4-2 -0.009 + CO3-2 Na+ OH- -0.017 + CO3-2 Na+ SO4-2 -0.005 + H+ HSO4- K+ -0.0265 + H+ HSO4- Mg+2 -0.0178 + H+ HSO4- Na+ -0.0129 + H+ K+ Br- -0.021 + H+ K+ SO4-2 0.197 + HCO3- K+ Na+ -0.003 + HCO3- Mg+2 SO4-2 -0.161 + HCO3- Na+ SO4-2 -0.005 + HSO4- K+ SO4-2 -0.0677 + HSO4- Mg+2 SO4-2 -0.0425 + HSO4- Na+ SO4-2 -0.0094 + K+ Mg+2 SO4-2 -0.048 + K+ Na+ SO4-2 -0.01 + K+ OH- SO4-2 -0.05 + Mg+2 Na+ SO4-2 -0.015 + Na+ OH- SO4-2 -0.009 EXCHANGE_MASTER_SPECIES - X X- + X X- EXCHANGE_SPECIES X- = X- - log_k 0.0 + log_k 0 Na+ + X- = NaX - log_k 0.0 + log_k 0 K+ + X- = KX - log_k 0.7 - delta_h -4.3 # Jardine & Sparks, 1984 + log_k 0.7 + delta_h -4.3 # Jardine & Sparks, 1984 Li+ + X- = LiX - log_k -0.08 - delta_h 1.4 # Merriam & Thomas, 1956 + log_k -0.08 + delta_h 1.4 # Merriam & Thomas, 1956 - Ca+2 + 2X- = CaX2 - log_k 0.8 - delta_h 7.2 # Van Bladel & Gheyl, 1980 + Ca+2 + 2 X- = CaX2 + log_k 0.8 + delta_h 7.2 # Van Bladel & Gheyl, 1980 - Mg+2 + 2X- = MgX2 - log_k 0.6 - delta_h 7.4 # Laudelout et al., 1968 + Mg+2 + 2 X- = MgX2 + log_k 0.6 + delta_h 7.4 # Laudelout et al., 1968 - Sr+2 + 2X- = SrX2 - log_k 0.91 - delta_h 5.5 # Laudelout et al., 1968 + Sr+2 + 2 X- = SrX2 + log_k 0.91 + delta_h 5.5 # Laudelout et al., 1968 - Ba+2 + 2X- = BaX2 - log_k 0.91 - delta_h 4.5 # Laudelout et al., 1968 + Ba+2 + 2 X- = BaX2 + log_k 0.91 + delta_h 4.5 # Laudelout et al., 1968 - Mn+2 + 2X- = MnX2 - log_k 0.52 + Mn+2 + 2 X- = MnX2 + log_k 0.52 - Fe+2 + 2X- = FeX2 - log_k 0.44 + Fe+2 + 2 X- = FeX2 + log_k 0.44 SURFACE_MASTER_SPECIES - Hfo_s Hfo_sOH - Hfo_w Hfo_wOH + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH SURFACE_SPECIES # All surface data from # Dzombak and Morel, 1990 @@ -834,24 +838,24 @@ SURFACE_SPECIES # strong binding site--Hfo_s, Hfo_sOH = Hfo_sOH - log_k 0.0 + log_k 0 - Hfo_sOH + H+ = Hfo_sOH2+ - log_k 7.29 # = pKa1,int + Hfo_sOH + H+ = Hfo_sOH2+ + log_k 7.29 # = pKa1,int Hfo_sOH = Hfo_sO- + H+ - log_k -8.93 # = -pKa2,int + log_k -8.93 # = -pKa2,int # weak binding site--Hfo_w Hfo_wOH = Hfo_wOH - log_k 0.0 + log_k 0 - Hfo_wOH + H+ = Hfo_wOH2+ - log_k 7.29 # = pKa1,int + Hfo_wOH + H+ = Hfo_wOH2+ + log_k 7.29 # = pKa1,int Hfo_wOH = Hfo_wO- + H+ - log_k -8.93 # = -pKa2,int + log_k -8.93 # = -pKa2,int ############################################### # CATIONS # @@ -861,25 +865,25 @@ SURFACE_SPECIES # # Calcium Hfo_sOH + Ca+2 = Hfo_sOHCa+2 - log_k 4.97 + log_k 4.97 Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ log_k -5.85 # Strontium Hfo_sOH + Sr+2 = Hfo_sOHSr+2 - log_k 5.01 + log_k 5.01 Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ log_k -6.58 - Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+ - log_k -17.60 + Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2 H+ + log_k -17.6 # Barium Hfo_sOH + Ba+2 = Hfo_sOHBa+2 - log_k 5.46 + log_k 5.46 Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ - log_k -7.2 # table 10.5 + log_k -7.2 # table 10.5 # # Derived constants table 10.5 # @@ -888,10 +892,10 @@ SURFACE_SPECIES log_k -4.6 # Manganese Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ - log_k -0.4 # table 10.5 + log_k -0.4 # table 10.5 Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ - log_k -3.5 # table 10.5 + log_k -3.5 # table 10.5 # Iron # Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ # log_k 0.7 # LFER using table 10.5 @@ -901,12 +905,12 @@ SURFACE_SPECIES # Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, subm. Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ - log_k -0.95 + log_k -0.95 # Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ log_k -2.98 - Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+ + Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2 H+ log_k -11.55 ############################################### @@ -920,31 +924,31 @@ SURFACE_SPECIES # # Borate Hfo_wOH + B(OH)3 = Hfo_wH2BO3 + H2O - log_k 0.62 + log_k 0.62 # # Anions from table 10.8 # # Sulfate Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O - log_k 7.78 + log_k 7.78 Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 - log_k 0.79 + log_k 0.79 # # Carbonate: Van Geen et al., 1994 reoptimized for HFO # 0.15 g HFO/L has 0.344 mM sites == 2 g of Van Geen's Goethite/L # Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O - log_k 12.56 + log_k 12.56 - Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O - log_k 20.62 + Hfo_wOH + CO3-2 + 2 H+ = Hfo_wHCO3 + H2O + log_k 20.62 # # Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422. # - Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 - Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22 - Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69 + Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O; log_K 4.28 + Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22 + Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69 MEAN_GAMMAS CaCl2 Ca+2 1 Cl- 2 diff --git a/sit.dat b/sit.dat index 2e019ce2..a14fc99d 100644 --- a/sit.dat +++ b/sit.dat @@ -7,10 +7,12 @@ SOLUTION_SPECIES # Database date: 22/08/2023 0:00:00 # Generated by XCheck Tool v5.2.0 # Comment: tidied with lsp.exe from https://phreeplot.org/lsp/lsp.html - +# Redox states modified by David Parkhurst May 18, 2024 +# GFW of S(6) and Si modified by David Parkhurst May 18, 2024 SOLUTION_MASTER_SPECIES #element species alk gfw_formula element_gfw -E e- 0 0 0 +E e- 1 0 0 +# DLP: Set Alkalinity to 1 to account for non-master species with e- in equations Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.0436 Adipate Adipate-2 1 Adipate 144.0700 Acetate Acetate- 1 Acetate 59.0100 @@ -29,13 +31,17 @@ B B(OH)4- 1 B 10.8110 Ba Ba+2 0 Ba 137.3270 Be Be+2 0 Be 9.0122 Br Br- 0 Br 79.9040 -C CO3-2 2 C 12.0110 +C CO3-2 2 C 12.0110 +C(2) CO 0 C # DLP C(+4) CO3-2 2 C 12.0110 C(-4) CH4 0 C 12.0110 Ca Ca+2 0 Ca 40.0780 Cd Cd+2 -1 Cd 112.4110 Cit Cit-3 1 Cit 189.1013 -Cl Cl- 0 Cl 35.4527 +Cl Cl- 0 Cl 35.4527 +Cl(-1) Cl- 0 Cl # DLP +Cl(0) Cl2 0 Cl # DLP +Cl(7) ClO4- 0 Cl # DLP Cm Cm+3 0 Cm 247.0000 Co Co+2 0 Co 58.9332 Cr CrO4-2 1 Cr 51.9961 @@ -64,15 +70,24 @@ Hg(+2) Hg+2 -2 Hg 200.5900 Hg(+1) Hg2+2 0 Hg 200.5900 Ho Ho+3 0 Ho 164.9303 I I- 0 I 126.9045 -I(-1) I- 0 I 126.9045 -I(+5) IO3- 0 I 126.9045 +I(-1) I- 0 I 126.9045 +I(1) IO- 0 I # DLP +I(+5) IO3- 0 I 126.9045 +I(7) IO4- 0 I # DLP Isa HIsa- 0 Isa 178.1421 K K+ 0 K 39.0983 Li Li+ 0 Li 6.9410 Malonate Malonate-2 1 Malonate 102.0464 Mg Mg+2 0 Mg 24.3050 -Mn Mn+2 0 Mn 54.9380 -Mo MoO4-2 0 Mo 95.9400 +Mn Mn+2 0 Mn 54.9380 +Mn(+2) Mn+2 0 Mn # DLP +Mn(+3) Mn+3 0 Mn # DLP +Mn(+5) MnO4-3 0 Mn # DLP +Mn(+6) MnO4-2 0 Mn # DLP +Mn(+7) MnO4- 0 Mn # DLP +Mo MoO4-2 0 Mo 95.9400 +Mo(6) MoO4-2 0 Mo # DLP +Mo(3) Mo+3 0 Mo # DLP N NO3- 0 N 14.0067 N(+5) NO3- 0 N 14.0067 N(-3) NH3 1 N 14.0067 @@ -105,11 +120,12 @@ Pyrophos Pyrophos-4 2 Pyrophos 173.9500 Ra Ra+2 0 Ra 226.0250 Rb Rb+ 0 Rb 85.4678 S SO4-2 0 S 32.0660 -S(+6) SO4-2 0 S 32.0660 +S(+6) SO4-2 0 SO4 32.0660 # DLP S(-2) HS- 1 S 32.0660 S(+2) S2O3-2 0 S 32.0660 S(+3) S2O4-2 0 S 32.0660 -S(+4) SO3-2 1 S 32.0660 +S(+4) SO3-2 1 S 32.0660 +S(8) HSO5- 0 S # DLP Sb Sb(OH)3 0 Sb 121.7600 Sb(+3) Sb(OH)3 0 Sb 121.7600 Sb(+5) Sb(OH)5 -6 Sb 121.7600 @@ -117,7 +133,7 @@ Se SeO4-2 0 Se 78.9600 Se(+6) SeO4-2 0 Se 78.9600 Se(-2) HSe- -1 Se 78.9600 Se(+4) SeO3-2 1 Se 78.9600 -Si H4(SiO4) 0 Si 28.0855 +Si H4(SiO4) 0 SiO2 28.0855 # DLP Sm Sm+3 0 Sm 150.3600 Sn Sn+2 -2 Sn 118.7100 Sn(+2) Sn+2 -2 Sn 118.7100 @@ -1782,6 +1798,7 @@ Am+3 + 3 CO3-2 = Am(CO3)3-3 -analytic 14.6E+0 00E+0 00E+0 00E+0 00E+0 Am+3 - e- + 5 CO3-2 = Am(CO3)5-6 +# This reaction should be written with Am+4 log_k -5.1 #03GUI/FAN -analytic -51E-1 00E+0 00E+0 00E+0 00E+0 @@ -4525,15 +4542,17 @@ H+ + S2O4-2 = HS2O4- -analytic 13.29025E+0 00E+0 -21.9141E+3 00E+0 00E+0 - 2 e- + 3 I- = I3- +# DLP: This species will be in the I(-1) mole balance log_k -18.17 delta_h 118.877 #kJ/mol # Enthalpy of formation: -51.463 kJ/mol 92JOH/OEL -analytic 26.56356E-1 00E+0 -62.09378E+2 00E+0 00E+0 - + - 2 e- + 2 Cl- + I- = ICl2- +# DLP: This species will be in the I(-1) and Cl(-1) mole balances log_k -26.8 #96FAL/REA -analytic -26.8E+0 00E+0 00E+0 00E+0 00E+0 - + - 2 H+ - 2 e- + I- + H2O = IO- log_k -44 #96FAL/REA -analytic -44E+0 00E+0 00E+0 00E+0 00E+0 @@ -6618,36 +6637,42 @@ I- + Rb+ = RbI -analytic -42.62245E-1 00E+0 -38.27577E+2 00E+0 00E+0 - 2 H+ - 2 e- + 2 HS- = S2-2 +# DLP: This species will be in the S(-2) mole balance log_k -10.54 delta_h 67.64 #kJ/mol # Enthalpy of formation: +35.040 kJ/mol 04CHI -analytic 13.10019E-1 00E+0 -35.33083E+2 00E+0 00E+0 2 H+ + 2 SO3-2 - H2O = S2O5-2 +# DLP: This species will be in the S(4) mole balance log_k 12.85 #85GOL/PAR delta_h 2.606 #kJ/mol # Enthalpy of formation: -973.684 kJ/mol -analytic 13.30655E+0 00E+0 -13.61209E+1 00E+0 00E+0 - 2 e- + 2 SO4-2 = S2O8-2 +# DLP: This species will be in the S(6) mole balance log_k -65.38 delta_h 473.98 #kJ/mol # Enthalpy of formation: -1344.700 kJ/mol 82WAG/EVA -analytic 17.65773E+0 00E+0 -24.7577E+3 00E+0 00E+0 - 3 H+ - 4 e- + 3 HS- = S3-2 +# DLP: This species will be in the S(-2) mole balance log_k -6.51 delta_h 74.84 #kJ/mol # Enthalpy of formation: +25.940 kJ/mol 74NAU/RYZ -analytic 66.01405E-1 00E+0 -39.09165E+2 00E+0 00E+0 6 H+ + 2 e- + 3 SO3-2 - 3 H2O = S3O6-2 +# DLP: This species will be in the S(4) mole balance log_k 36.82 delta_h -131.646 #kJ/mol # Enthalpy of formation: -1167.336 kJ/mol 04CHI -analytic 13.75661E+0 00E+0 68.76349E+2 00E+0 00E+0 - 4 H+ - 6 e- + 4 HS- = S4-2 +# DLP: This species will be in the S(-2) mole balance log_k -3.58 delta_h 88.21 #kJ/mol # Enthalpy of formation: +23.010 kJ/mol 74NAU/RYZ @@ -6660,12 +6685,14 @@ I- + Rb+ = RbI -analytic 18.09898E+0 00E+0 21.67581E+3 00E+0 00E+0 - 5 H+ - 8 e- + 5 HS- = S5-2 +# DLP: This species will be in the S(-2) mole balance log_k -0.87 delta_h 102.84 #kJ/mol # Enthalpy of formation: +21.340 kJ/mol 74NAU/RYZ -analytic 17.14679E+0 00E+0 -53.71707E+2 00E+0 00E+0 18 H+ + 10 e- + 5 SO3-2 - 9 H2O = S5O6-2 +# DLP: This species will be in the S(4) mole balance log_k 115.39 delta_h -592.874 #kJ/mol # Enthalpy of formation: -1175.704 kJ/mol 04CHI @@ -6748,14 +6775,17 @@ H+ + Sb(OH)5 - H2O = Sb(OH)4+ -analytic -14.91E+0 00E+0 00E+0 00E+0 00E+0 - 2 H+ - 2 e- + 2 HSe- = Se2-2 +# DLP: This species will be in the Se(-2) mole balance log_k -4.5 #05OLI/NOL -analytic -45E-1 00E+0 00E+0 00E+0 00E+0 - 3 H+ - 4 e- + 3 HSe- = Se3-2 +# DLP: This species will be in the Se(-2) mole balance log_k 5.24 #05OLI/NOL -analytic 52.4E-1 00E+0 00E+0 00E+0 00E+0 - 4 H+ - 6 e- + 4 HSe- = Se4-2 +# DLP: This species will be in the Se(-2) mole balance log_k 13.38 #05OLI/NOL -analytic 13.38E+0 00E+0 00E+0 00E+0 00E+0 @@ -7956,6 +7986,7 @@ UO2+2 + H+ + SeO3-2 = UO2HSeO3+ -analytic 11.63E+0 00E+0 00E+0 00E+0 00E+0 UO2+2 - 6 H+ - 6 e- + I- + 3 H2O = UO2IO3+ +# DLP: This species will be in the U(6) and I(-1) mole balance log_k -109.56 #92GRE/FUG delta_h 704.37 #kJ/mol 92GRE/FUG # Enthalpy of formation: -1228.900 kJ/mol diff --git a/wateq4f.dat b/wateq4f.dat index 8461c4bb..3e69cd86 100644 --- a/wateq4f.dat +++ b/wateq4f.dat @@ -1,1397 +1,1401 @@ -# $Id$ +# File 1 = C:\GitPrograms\phreeqc3-1\database\wateq4f.dat, 15/03/2024 15:31, 4032 lines, 106804 bytes, md5=b01313c8049bbc106fe5ce9b15afa3e2 +# Created 17 May 2024 14:30:45 +# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "wateq4f.dat" + +# $Id$ # Revised arsenic data from Archer and Nordstrom (2002) SOLUTION_MASTER_SPECIES -Ag Ag+ 0.0 107.868 107.868 -Al Al+3 0.0 26.9815 26.9815 -Alkalinity CO3-2 1.0 50.05 50.05 -As H3AsO4 -1.0 74.9216 74.9216 -As(+3) H3AsO3 0.0 74.9216 74.9216 -As(+5) H3AsO4 -1.0 74.9216 -B H3BO3 0.0 10.81 10.81 -Ba Ba+2 0.0 137.34 137.34 -Br Br- 0.0 79.904 79.904 -C CO3-2 2.0 61.0173 12.0111 -C(+4) CO3-2 2.0 61.0173 -C(-4) CH4 0.0 16.042 -Ca Ca+2 0.0 40.08 40.08 -Cd Cd+2 0.0 112.4 112.4 -Cl Cl- 0.0 35.453 35.453 -Cs Cs+ 0.0 132.905 132.905 -Cu Cu+2 0.0 63.546 63.546 -Cu(+1) Cu+1 0.0 63.546 -Cu(+2) Cu+2 0.0 63.546 -E e- 0.0 0.0 0.0 -F F- 0.0 18.9984 18.9984 -Fe Fe+2 0.0 55.847 55.847 -Fe(+2) Fe+2 0.0 55.847 -Fe(+3) Fe+3 -2.0 55.847 -Fulvate Fulvate-2 0.0 650. 650. -H H+ -1. 1.008 1.008 -H(0) H2 0.0 1.008 -H(1) H+ -1. 1.008 -Humate Humate-2 0.0 2000. 2000. -I I- 0.0 126.9044 126.9044 -K K+ 0.0 39.102 39.102 -Li Li+ 0.0 6.939 6.939 -Mg Mg+2 0.0 24.312 24.312 -Mn Mn+2 0.0 54.938 54.938 -Mn(2) Mn+2 0.0 54.938 -Mn(3) Mn+3 0.0 54.938 -Mn(6) MnO4-2 0.0 54.938 -Mn(7) MnO4- 0.0 54.938 -N NO3- 0.0 14.0067 14.0067 -N(-3) NH4+ 0.0 14.0067 -N(0) N2 0.0 14.0067 -N(+3) NO2- 0.0 14.0067 -N(+5) NO3- 0.0 14.0067 -Na Na+ 0.0 22.9898 22.9898 -Ni Ni+2 0.0 58.71 58.71 -O H2O 0.0 16.00 16.00 -O(-2) H2O 0.0 18.016 -O(0) O2 0.0 16.00 -P PO4-3 2.0 30.9738 30.9738 -Pb Pb+2 0.0 207.19 207.19 -Rb Rb+ 0.0 85.47 85.47 -S SO4-2 0.0 96.0616 32.064 -S(-2) H2S 0.0 32.064 -S(6) SO4-2 0.0 96.0616 -Se SeO4-2 0.0 78.96 78.96 -Se(-2) HSe- 0.0 78.96 -Se(4) SeO3-2 0.0 78.96 -Se(6) SeO4-2 0.0 78.96 -Si H4SiO4 0.0 60.0843 28.0843 -Sr Sr+2 0.0 87.62 87.62 -Zn Zn+2 0.0 65.37 65.37 -U UO2+2 0.0 238.0290 238.0290 -U(3) U+3 0.0 238.0290 238.0290 -U(4) U+4 0.0 238.0290 238.0290 -U(5) UO2+ 0.0 238.0290 238.0290 -U(6) UO2+2 0.0 238.0290 238.0290 +Ag Ag+ 0 107.868 107.868 +Al Al+3 0 26.9815 26.9815 +Alkalinity CO3-2 1 50.05 50.05 +As H3AsO4 -1 74.9216 74.9216 +As(+3) H3AsO3 0 74.9216 74.9216 +As(+5) H3AsO4 -1 74.9216 +B H3BO3 0 10.81 10.81 +Ba Ba+2 0 137.34 137.34 +Br Br- 0 79.904 79.904 +C CO3-2 2 61.0173 12.0111 +C(+4) CO3-2 2 61.0173 +C(-4) CH4 0 16.042 +Ca Ca+2 0 40.08 40.08 +Cd Cd+2 0 112.4 112.4 +Cl Cl- 0 35.453 35.453 +Cs Cs+ 0 132.905 132.905 +Cu Cu+2 0 63.546 63.546 +Cu(+1) Cu+1 0 63.546 +Cu(+2) Cu+2 0 63.546 +E e- 1 0 0 +F F- 0 18.9984 18.9984 +Fe Fe+2 0 55.847 55.847 +Fe(+2) Fe+2 0 55.847 +Fe(+3) Fe+3 -2 55.847 +Fulvate Fulvate-2 0 650 650 +H H+ -1 1.008 1.008 +H(0) H2 0 1.008 +H(1) H+ -1 1.008 +Humate Humate-2 0 2000 2000 +I I- 0 126.9044 126.9044 +K K+ 0 39.102 39.102 +Li Li+ 0 6.939 6.939 +Mg Mg+2 0 24.312 24.312 +Mn Mn+2 0 54.938 54.938 +Mn(2) Mn+2 0 54.938 +Mn(3) Mn+3 0 54.938 +Mn(6) MnO4-2 0 54.938 +Mn(7) MnO4- 0 54.938 +N NO3- 0 14.0067 14.0067 +N(-3) NH4+ 0 14.0067 +N(0) N2 0 14.0067 +N(+3) NO2- 0 14.0067 +N(+5) NO3- 0 14.0067 +Na Na+ 0 22.9898 22.9898 +Ni Ni+2 0 58.71 58.71 +O H2O 0 16 16 +O(-2) H2O 0 18.016 +O(0) O2 0 16 +P PO4-3 2 30.9738 30.9738 +Pb Pb+2 0 207.19 207.19 +Rb Rb+ 0 85.47 85.47 +S SO4-2 0 96.0616 32.064 +S(-2) H2S 0 32.064 +S(6) SO4-2 0 96.0616 +Se SeO4-2 0 78.96 78.96 +Se(-2) HSe- 0 78.96 +Se(4) SeO3-2 0 78.96 +Se(6) SeO4-2 0 78.96 +Si H4SiO4 0 60.0843 28.0843 +Sr Sr+2 0 87.62 87.62 +Zn Zn+2 0 65.37 65.37 +U UO2+2 0 238.029 238.029 +U(3) U+3 0 238.029 238.029 +U(4) U+4 0 238.029 238.029 +U(5) UO2+ 0 238.029 238.029 +U(6) UO2+2 0 238.029 238.029 SOLUTION_SPECIES #H+ primary master species H+ = H+ - log_k 0.0 - -gamma 9.0 0.0 + log_k 0 + -gamma 9 0 #e- primary master species e- = e- - log_k 0.0 + log_k 0 #H2O primary master species H2O = H2O - log_k 0.0 + log_k 0 #Ag+ primary master species Ag+ = Ag+ - log_k 0.0 + log_k 0 #Al+3 primary master species Al+3 = Al+3 - log_k 0.0 - -gamma 9.0 0.0 + log_k 0 + -gamma 9 0 #H3AsO4 primary master species H3AsO4 = H3AsO4 - log_k 0.0 + log_k 0 #H3BO3 primary master species H3BO3 = H3BO3 - log_k 0.0 + log_k 0 #Ba+2 primary master species Ba+2 = Ba+2 - log_k 0.0 - -gamma 5.0 0.0 + log_k 0 + -gamma 5 0 #Br- primary master species Br- = Br- - log_k 0.0 + log_k 0 #CO3-2 primary master species CO3-2 = CO3-2 - log_k 0.0 - -gamma 5.4 0.0 + log_k 0 + -gamma 5.4 0 #Ca+2 primary master species Ca+2 = Ca+2 - log_k 0.0 - -gamma 5.0 0.165 + log_k 0 + -gamma 5 0.165 #Cd+2 primary master species Cd+2 = Cd+2 - log_k 0.0 + log_k 0 #Cl- primary master species Cl- = Cl- - log_k 0.0 - -gamma 3.5 0.015 + log_k 0 + -gamma 3.5 0.015 #Cs+ primary master species Cs+ = Cs+ - log_k 0.0 + log_k 0 #Cu+2 primary master species Cu+2 = Cu+2 - log_k 0.0 - -gamma 6.0 0.0 + log_k 0 + -gamma 6 0 #F- primary master species F- = F- - log_k 0.0 - -gamma 3.5 0.0 + log_k 0 + -gamma 3.5 0 #Fe+2 primary master species Fe+2 = Fe+2 - log_k 0.0 - -gamma 6.0 0.0 - + log_k 0 + -gamma 6 0 + #Fulvate-2 primary master species Fulvate-2 = Fulvate-2 - log_k 0.0 + log_k 0 #Humate-2 primary master species Humate-2 = Humate-2 - log_k 0.0 + log_k 0 #I- primary master species I- = I- - log_k 0.0 + log_k 0 #K+ primary master species K+ = K+ - log_k 0.0 - -gamma 3.5 0.015 + log_k 0 + -gamma 3.5 0.015 #Li+ primary master species Li+ = Li+ - log_k 0.0 - -gamma 6.0 0.0 + log_k 0 + -gamma 6 0 #Mg+2 primary master species Mg+2 = Mg+2 - log_k 0.0 - -gamma 5.5 0.200 + log_k 0 + -gamma 5.5 0.2 #Mn+2 primary master species Mn+2 = Mn+2 - log_k 0.0 - -gamma 6.0 0.0 + log_k 0 + -gamma 6 0 #NO3- primary master species NO3- = NO3- - log_k 0.0 - -gamma 3.0 0.0 + log_k 0 + -gamma 3 0 #Na+ primary master species Na+ = Na+ - log_k 0.0 - -gamma 4.0 0.075 + log_k 0 + -gamma 4 0.075 #Ni+2 primary master species Ni+2 = Ni+2 - log_k 0.0 + log_k 0 #PO4-3 primary master species PO4-3 = PO4-3 - log_k 0.0 - -gamma 5.0 0.0 + log_k 0 + -gamma 5 0 #Pb+2 primary master species Pb+2 = Pb+2 - log_k 0.0 + log_k 0 #Rb+ primary master species Rb+ = Rb+ - log_k 0.0 + log_k 0 #SO4-2 primary master species SO4-2 = SO4-2 - log_k 0.0 - -gamma 5.0 -0.040 + log_k 0 + -gamma 5 -0.04 #SeO4-2 primary master species SeO4-2 = SeO4-2 - log_k 0.0 + log_k 0 #H4SiO4 primary master species H4SiO4 = H4SiO4 - log_k 0.0 + log_k 0 #Sr+2 primary master species Sr+2 = Sr+2 - log_k 0.0 - -gamma 5.26 0.121 + log_k 0 + -gamma 5.26 0.121 #UO2+2 primary master species UO2+2 = UO2+2 - log_k 0.0 + log_k 0 #Zn+2 primary master species Zn+2 = Zn+2 - log_k 0.0 - -gamma 6.0 0.0 + log_k 0 + -gamma 6 0 #Fe+3 secondary master species 0 - Fe+2 = Fe+3 + e- - log_k -13.020 - delta_h 9.680 kcal - -gamma 9.0 0.0 + Fe+2 = Fe+3 + e- + log_k -13.02 + delta_h 9.68 kcal + -gamma 9 0 #FeOH+2 1 - Fe+3 + H2O = FeOH+2 + H+ - log_k -2.19 + Fe+3 + H2O = FeOH+2 + H+ + log_k -2.19 delta_h 10.4 kcal - -gamma 5.0 0.0 + -gamma 5 0 #FeOH+ 2 - Fe+2 + H2O = FeOH+ + H+ - log_k -9.5 + Fe+2 + H2O = FeOH+ + H+ + log_k -9.5 delta_h 13.2 kcal - -gamma 5.0 0.0 + -gamma 5 0 #Fe(OH)3- 3 - Fe+2 + 3H2O = Fe(OH)3- + 3H+ - log_k -31.0 + Fe+2 + 3 H2O = Fe(OH)3- + 3 H+ + log_k -31 delta_h 30.3 kcal - -gamma 5.0 0.0 + -gamma 5 0 #FeSO4+ 4 - Fe+3 + SO4-2 = FeSO4+ - log_k 4.04 + Fe+3 + SO4-2 = FeSO4+ + log_k 4.04 delta_h 3.91 kcal - -gamma 5.0 0.0 + -gamma 5 0 #FeCl+2 5 - Fe+3 + Cl- = FeCl+2 - log_k 1.48 + Fe+3 + Cl- = FeCl+2 + log_k 1.48 delta_h 5.6 kcal - -gamma 5.0 0.0 + -gamma 5 0 #FeCl2+ 6 - Fe+3 + 2Cl- = FeCl2+ - log_k 2.13 + Fe+3 + 2 Cl- = FeCl2+ + log_k 2.13 #FeCl3 7 - Fe+3 + 3Cl- = FeCl3 - log_k 1.13 + Fe+3 + 3 Cl- = FeCl3 + log_k 1.13 #FeSO4 8 - Fe+2 + SO4-2 = FeSO4 - log_k 2.25 + Fe+2 + SO4-2 = FeSO4 + log_k 2.25 delta_h 3.23 kcal #H3SiO4- 13 - H4SiO4 = H3SiO4- + H+ - log_k -9.83 + H4SiO4 = H3SiO4- + H+ + log_k -9.83 delta_h 6.12 kcal - -analytical -302.3724 -0.050698 15669.69 108.18466 -1119669.0 - -gamma 4.0 0.0 + -analytical -302.3724 -0.050698 15669.69 108.18466 -1119669 + -gamma 4 0 #H2SiO4-2 14 - H4SiO4 = H2SiO4-2 + 2H+ - log_k -23.0 + H4SiO4 = H2SiO4-2 + 2 H+ + log_k -23 delta_h 17.6 kcal - -analytical -294.0184 -0.07265 11204.49 108.18466 -1119669.0 - -gamma 5.4 0.0 + -analytical -294.0184 -0.07265 11204.49 108.18466 -1119669 + -gamma 5.4 0 #HPO4-2 15 H+ + PO4-3 = HPO4-2 - log_k 12.346 + log_k 12.346 delta_h -3.53 kcal - -gamma 5.0 0.0 + -gamma 5 0 #H2PO4- 16 - 2H+ + PO4-3 = H2PO4- - log_k 19.553 + 2 H+ + PO4-3 = H2PO4- + log_k 19.553 delta_h -4.52 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #MgF+ 22 - Mg+2 + F- = MgF+ - log_k 1.82 + Mg+2 + F- = MgF+ + log_k 1.82 delta_h 3.2 kcal - -gamma 4.5 0.0 + -gamma 4.5 0 #CaSO4 23 - Ca+2 + SO4-2 = CaSO4 - log_k 2.3 + Ca+2 + SO4-2 = CaSO4 + log_k 2.3 delta_h 1.65 kcal #MgOH+ 24 - Mg+2 + H2O = MgOH+ + H+ - log_k -11.44 + Mg+2 + H2O = MgOH+ + H+ + log_k -11.44 delta_h 15.952 kcal - -gamma 6.5 0.0 + -gamma 6.5 0 #H3BO3 25 H3BO3 = H2BO3- + H+ - log_k -9.24 + log_k -9.24 delta_h 3.224 kcal # -analytical 24.3919 0.012078 -1343.9 -13.2258 - -gamma 2.5 0.0 + -gamma 2.5 0 #NH3 26 - NH4+ = NH3 + H+ - log_k -9.252 + NH4+ = NH3 + H+ + log_k -9.252 delta_h 12.48 kcal - -analytic 0.6322 -0.001225 -2835.76 - -gamma 2.5 0.0 + -analytic 0.6322 -0.001225 -2835.76 + -gamma 2.5 0 #NaHPO4- 30 Na+ + HPO4-2 = NaHPO4- - log_k 0.29 - -gamma 5.4 0.0 + log_k 0.29 + -gamma 5.4 0 #KHPO4- 32 K+ + HPO4-2 = KHPO4- - log_k 0.29 - -gamma 5.4 0.0 + log_k 0.29 + -gamma 5.4 0 #MgHPO4 33 - Mg+2 + HPO4-2 = MgHPO4 - log_k 2.87 + Mg+2 + HPO4-2 = MgHPO4 + log_k 2.87 delta_h 3.3 kcal #CaHPO4 34 - Ca+2 + HPO4-2 = CaHPO4 - log_k 2.739 + Ca+2 + HPO4-2 = CaHPO4 + log_k 2.739 delta_h 3.3 kcal #CH4 secondary master species CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O - log_k 41.071 - delta_h -61.039 kcal + log_k 41.071 + delta_h -61.039 kcal #H2CO3 35 -# HCO3- + H+ = H2CO3 +# HCO3- + H+ = H2CO3 # log_k 6.351 # delta_h -2.247 kcal # -analytical 356.3094 0.06091960 -21834.37 -126.8339 1684915.0 #CO2 could be used instead of H2CO3 CO3-2 + 2 H+ = CO2 + H2O - log_k 16.681 + log_k 16.681 delta_h -5.738 kcal - -analytical 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 + -analytical 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 #HCO3- 68 - H+ + CO3-2 = HCO3- - log_k 10.329 + H+ + CO3-2 = HCO3- + log_k 10.329 delta_h -3.561 kcal - -analytical 107.8871 0.03252849 -5151.79 -38.92561 563713.9 - -gamma 5.4 0.0 + -analytical 107.8871 0.03252849 -5151.79 -38.92561 563713.9 + -gamma 5.4 0 #NaCO3- 69 - Na+ + CO3-2 = NaCO3- - log_k 1.27 + Na+ + CO3-2 = NaCO3- + log_k 1.27 delta_h 8.91 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #NaHCO3 70 - Na+ + HCO3- = NaHCO3 - log_k -0.25 + Na+ + HCO3- = NaHCO3 + log_k -0.25 #NaSO4- 71 Na+ + SO4-2 = NaSO4- - log_k 0.7 + log_k 0.7 delta_h 1.12 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #KSO4- 72 K+ + SO4-2 = KSO4- - log_k 0.85 + log_k 0.85 delta_h 2.25 kcal - -analytical 3.106 0.0 -673.6 - -gamma 5.4 0.0 + -analytical 3.106 0 -673.6 + -gamma 5.4 0 #MgCO3 73 - Mg+2 + CO3-2 = MgCO3 - log_k 2.98 + Mg+2 + CO3-2 = MgCO3 + log_k 2.98 delta_h 2.713 kcal - -analytical 0.9910 0.00667 + -analytical 0.991 0.00667 #MgHCO3+ 74 Mg+2 + HCO3- = MgHCO3+ - log_k 1.07 + log_k 1.07 delta_h 0.79 kcal - -analytical -59.215 0.0 2537.455 20.92298 0.0 - -gamma 4.0 0.0 + -analytical -59.215 0 2537.455 20.92298 0 + -gamma 4 0 #MgSO4 75 - Mg+2 + SO4-2 = MgSO4 - log_k 2.37 + Mg+2 + SO4-2 = MgSO4 + log_k 2.37 delta_h 4.55 kcal #CaOH+ 76 - Ca+2 + H2O = CaOH+ + H+ - log_k -12.78 - -gamma 6.0 0.0 + Ca+2 + H2O = CaOH+ + H+ + log_k -12.78 + -gamma 6 0 #CaHCO3+ 77 Ca+2 + HCO3- = CaHCO3+ - log_k 1.106 + log_k 1.106 delta_h 2.69 kcal - -analytical 1209.12 0.31294 -34765.05 -478.782 0.0 - -gamma 6.0 0.0 + -analytical 1209.12 0.31294 -34765.05 -478.782 0 + -gamma 6 0 #CaCO3 78 - Ca+2 + CO3-2 = CaCO3 - log_k 3.224 + Ca+2 + CO3-2 = CaCO3 + log_k 3.224 delta_h 3.545 kcal - -analytical -1228.732 -0.299444 35512.75 485.818 0.0 + -analytical -1228.732 -0.299444 35512.75 485.818 0 #SrHCO3+ 79 - Sr+2 + HCO3- = SrHCO3+ - log_k 1.18 + Sr+2 + HCO3- = SrHCO3+ + log_k 1.18 delta_h 6.05 kcal - -analytical -3.248 0.014867 0.0 0.0 0.0 - -gamma 5.4 0.0 + -analytical -3.248 0.014867 0 0 0 + -gamma 5.4 0 #AlOH+2 80 - Al+3 + H2O = AlOH+2 + H+ - log_k -5.0 + Al+3 + H2O = AlOH+2 + H+ + log_k -5 delta_h 11.49 kcal - -analytical -38.253 0.0 -656.27 14.327 0.0 - -gamma 5.4 0.0 + -analytical -38.253 0 -656.27 14.327 0 + -gamma 5.4 0 #Al(OH)2+ 81 - Al+3 + 2H2O = Al(OH)2+ + 2H+ - log_k -10.1 + Al+3 + 2 H2O = Al(OH)2+ + 2 H+ + log_k -10.1 delta_h 26.9 kcal - -analytical 88.5 0.0 -9391.6 -27.121 0.0 - -gamma 5.4 0.0 + -analytical 88.5 0 -9391.6 -27.121 0 + -gamma 5.4 0 #Al(OH)3 336 - Al+3 + 3H2O = Al(OH)3 + 3H+ - log_k -16.9 + Al+3 + 3 H2O = Al(OH)3 + 3 H+ + log_k -16.9 delta_h 39.89 kcal - -analytical 226.374 0.0 -18247.8 -73.597 0.0 + -analytical 226.374 0 -18247.8 -73.597 0 #Al(OH)4- 82 - Al+3 + 4H2O = Al(OH)4- + 4H+ - log_k -22.7 + Al+3 + 4 H2O = Al(OH)4- + 4 H+ + log_k -22.7 delta_h 42.3 kcal - -analytical 51.578 0.0 -11168.9 -14.865 0.0 - -gamma 4.5 0.0 + -analytical 51.578 0 -11168.9 -14.865 0 + -gamma 4.5 0 #AlF+2 83 - Al+3 + F- = AlF+2 - log_k 7.0 + Al+3 + F- = AlF+2 + log_k 7 delta_h 1.06 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #AlF2+ 84 - Al+3 + 2F- = AlF2+ - log_k 12.7 + Al+3 + 2 F- = AlF2+ + log_k 12.7 delta_h 1.98 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #AlF3 85 - Al+3 + 3F- = AlF3 - log_k 16.8 + Al+3 + 3 F- = AlF3 + log_k 16.8 delta_h 2.16 kcal #AlF4- 86 - Al+3 + 4F- = AlF4- - log_k 19.4 + Al+3 + 4 F- = AlF4- + log_k 19.4 delta_h 2.2 kcal - -gamma 4.5 0.0 + -gamma 4.5 0 #AlSO4+ 87 Al+3 + SO4-2 = AlSO4+ - log_k 3.5 + log_k 3.5 delta_h 2.29 kcal - -gamma 4.5 0.0 + -gamma 4.5 0 #Al(SO4)2- 88 - Al+3 + 2SO4-2 = Al(SO4)2- - log_k 5.0 + Al+3 + 2 SO4-2 = Al(SO4)2- + log_k 5 delta_h 3.11 kcal - -gamma 4.5 0.0 + -gamma 4.5 0 #HSO4- 89 - H+ + SO4-2 = HSO4- - log_k 1.988 + H+ + SO4-2 = HSO4- + log_k 1.988 delta_h 3.85 kcal - -analytical -56.889 0.006473 2307.9 19.8858 0.0 - -gamma 4.5 0.0 + -analytical -56.889 0.006473 2307.9 19.8858 0 + -gamma 4.5 0 #H2S secondary master species 90 - SO4-2 + 10H+ + 8e- = H2S + 4H2O - log_k 40.644 + SO4-2 + 10 H+ + 8 e- = H2S + 4 H2O + log_k 40.644 delta_h -65.44 kcal #HS- 91 - H2S = HS- + H+ - log_k -6.994 + H2S = HS- + H+ + log_k -6.994 delta_h 5.3 kcal - -analytical 11.17 -0.02386 -3279.0 - -gamma 3.5 0.0 + -analytical 11.17 -0.02386 -3279 + -gamma 3.5 0 #S-2 92 - HS- = S-2 + H+ - log_k -12.918 + HS- = S-2 + H+ + log_k -12.918 delta_h 12.1 kcal - -gamma 5.0 0.0 + -gamma 5 0 #oxy 93 -# 0.5H2O = 0.25O2 + H+ + e- +# 0.5H2O = 0.25O2 + H+ + e- # log_k -20.780 # delta_h 34.157000 kcal #O2 secondary master species - 2H2O = O2 + 4H+ + 4e- - log_k -86.08 + 2 H2O = O2 + 4 H+ + 4 e- + log_k -86.08 delta_h 134.79 kcal #H2 secondary master species 2 H+ + 2 e- = H2 - log_k -3.15 + log_k -3.15 delta_h -1.759 kcal #Fe(OH)2+ 102 - Fe+3 + 2H2O = Fe(OH)2+ + 2H+ - log_k -5.67 + Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ + log_k -5.67 delta_h 17.1 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #Fe(OH)3 103 - Fe+3 + 3H2O = Fe(OH)3 + 3H+ - log_k -12.56 + Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ + log_k -12.56 delta_h 24.8 kcal #Fe(OH)4- 104 - Fe+3 + 4H2O = Fe(OH)4- + 4H+ - log_k -21.6 + Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ + log_k -21.6 delta_h 31.9 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #Fe(OH)2 105 - Fe+2 + 2H2O = Fe(OH)2 + 2H+ - log_k -20.57 + Fe+2 + 2 H2O = Fe(OH)2 + 2 H+ + log_k -20.57 delta_h 28.565 kcal #FeH2PO4+ 120 - Fe+2 + H2PO4- = FeH2PO4+ - log_k 2.7 - -gamma 5.4 0.0 + Fe+2 + H2PO4- = FeH2PO4+ + log_k 2.7 + -gamma 5.4 0 #CaPO4- 121 Ca+2 + PO4-3 = CaPO4- - log_k 6.459 + log_k 6.459 delta_h 3.1 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #CaH2PO4+ 122 Ca+2 + H2PO4- = CaH2PO4+ - log_k 1.408 + log_k 1.408 delta_h 3.4 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #MgPO4- 123 Mg+2 + PO4-3 = MgPO4- - log_k 6.589 + log_k 6.589 delta_h 3.1 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #MgH2PO4+ 124 Mg+2 + H2PO4- = MgH2PO4+ - log_k 1.513 + log_k 1.513 delta_h 3.4 kcal - -gamma 5.4 0.0 + -gamma 5.4 0 #LiSO4- 126 Li+ + SO4-2 = LiSO4- - log_k 0.64 - -gamma 5.0 0.0 + log_k 0.64 + -gamma 5 0 #N2 secondary master species 2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O - log_k 207.080 - delta_h -312.130 kcal + log_k 207.08 + delta_h -312.13 kcal #NH4 secondary master species 127 - NO3- + 10H+ + 8e- = NH4+ + 3H2O - log_k 119.077 + NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O + log_k 119.077 delta_h -187.055 kcal #SrOH+ 129 - Sr+2 + H2O = SrOH+ + H+ - log_k -13.29 - -gamma 5.0 0.0 + Sr+2 + H2O = SrOH+ + H+ + log_k -13.29 + -gamma 5 0 #BaOH+ 130 - Ba+2 + H2O = BaOH+ + H+ - log_k -13.47 - -gamma 5.0 0.0 + Ba+2 + H2O = BaOH+ + H+ + log_k -13.47 + -gamma 5 0 #NH4SO4- 131 - NH4+ + SO4-2 = NH4SO4- - log_k 1.11 - -gamma 5.0 0.0 + NH4+ + SO4-2 = NH4SO4- + log_k 1.11 + -gamma 5 0 #SrCO3 135 - Sr+2 + CO3-2 = SrCO3 - log_k 2.81 + Sr+2 + CO3-2 = SrCO3 + log_k 2.81 delta_h 5.22 kcal - -analytical -1.019 0.012826 0.0 0.0 0.0 - -gamma 5.0 0.0 + -analytical -1.019 0.012826 0 0 0 + -gamma 5 0 #O2Sato 136 -# 0.5H2O = 0.25O2(aq) + H+ + e- +# 0.5H2O = 0.25O2(aq) + H+ + e- # log_k -11.385 #CO2 137 -# CO2 (g) + H2O = H2CO3 +# CO2 (g) + H2O = H2CO3 # -1.468 -4.776 108.38650 0.01985076 -6919.530 -40.45154 -669365.0 #FeHPO4 138 Fe+2 + HPO4-2 = FeHPO4 - log_k 3.6 + log_k 3.6 #FeHPO4+ 139 - Fe+3 + HPO4-2 = FeHPO4+ - log_k 5.43 + Fe+3 + HPO4-2 = FeHPO4+ + log_k 5.43 delta_h 5.76 kcal - -gamma 5.5 0.0 + -gamma 5.5 0 #FeHSO4+ 148 Fe+2 + HSO4- = FeHSO4+ - log_k 1.08 + log_k 1.08 #O2calc 151 -# 0.5H2O = 0.25O2(aq) + H+ + e- +# 0.5H2O = 0.25O2(aq) + H+ + e- # log_k -20.780 # delta_h 33.457 kcal #OH- 152 - H2O = OH- + H+ - log_k -14.0 + H2O = OH- + H+ + log_k -14 delta_h 13.362 kcal - -analytical -283.971 -0.05069842 13323.0 102.24447 -1119669.0 - -gamma 3.5 0.0 + -analytical -283.971 -0.05069842 13323 102.24447 -1119669 + -gamma 3.5 0 #FeH2PO4+2 156 Fe+3 + H2PO4- = FeH2PO4+2 - log_k 5.43 - -gamma 5.4 0.0 + log_k 5.43 + -gamma 5.4 0 #FeHSO4+2 159 - Fe+3 + HSO4- = FeHSO4+2 - log_k 2.48 + Fe+3 + HSO4- = FeHSO4+2 + log_k 2.48 #CaF+ 160 - Ca+2 + F- = CaF+ - log_k 0.94 + Ca+2 + F- = CaF+ + log_k 0.94 delta_h 4.12 kcal - -gamma 5.5 0.0 + -gamma 5.5 0 #BF(OH)3- 161 H3BO3 + F- = BF(OH)3- - log_k -0.4 + log_k -0.4 delta_h 1.85 kcal - -gamma 2.5 0.0 + -gamma 2.5 0 #BF2(OH)2- 162 - H3BO3 + H+ + 2F- = BF2(OH)2- + H2O - log_k 7.63 + H3BO3 + H+ + 2 F- = BF2(OH)2- + H2O + log_k 7.63 delta_h 1.618 kcal - -gamma 2.5 0.0 + -gamma 2.5 0 #BF3OH- 163 - H3BO3 + 2H+ + 3F- = BF3OH- + 2H2O - log_k 13.67 + H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O + log_k 13.67 delta_h -1.614 kcal - -gamma 2.5 0.0 + -gamma 2.5 0 #BF4- 164 - H3BO3 + 3H+ + 4F- = BF4- + 3H2O - log_k 20.28 + H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O + log_k 20.28 delta_h -1.846 kcal - -gamma 2.5 0.0 + -gamma 2.5 0 #FeF+2 165 - Fe+3 + F- = FeF+2 - log_k 6.2 + Fe+3 + F- = FeF+2 + log_k 6.2 delta_h 2.7 kcal - -gamma 5.0 0.0 + -gamma 5 0 #FeF2+ 166 - Fe+3 + 2F- = FeF2+ - log_k 10.8 + Fe+3 + 2 F- = FeF2+ + log_k 10.8 delta_h 4.8 kcal - -gamma 5.0 0.0 + -gamma 5 0 #FeF3 167 - Fe+3 + 3F- = FeF3 - log_k 14.0 + Fe+3 + 3 F- = FeF3 + log_k 14 delta_h 5.4 kcal #CaHSO4+ 168 - Ca+2 + HSO4- = CaHSO4+ - log_k 1.08 + Ca+2 + HSO4- = CaHSO4+ + log_k 1.08 #Mn+3 secondary master species 169 - Mn+2 = Mn+3 + e- - log_k -25.51 + Mn+2 = Mn+3 + e- + log_k -25.51 delta_h 25.8 kcal - -gamma 9.0 0.0 + -gamma 9 0 #MnCl+ 170 - Mn+2 + Cl- = MnCl+ - log_k 0.61 - -gamma 5.0 0.0 + Mn+2 + Cl- = MnCl+ + log_k 0.61 + -gamma 5 0 #MnCl2 171 - Mn+2 + 2Cl- = MnCl2 - log_k 0.25 + Mn+2 + 2 Cl- = MnCl2 + log_k 0.25 #MnCl3- 172 - Mn+2 + 3Cl- = MnCl3- - log_k -0.31 - -gamma 5.0 0.0 + Mn+2 + 3 Cl- = MnCl3- + log_k -0.31 + -gamma 5 0 #MnOH+ 173 - Mn+2 + H2O = MnOH+ + H+ - log_k -10.59 + Mn+2 + H2O = MnOH+ + H+ + log_k -10.59 delta_h 14.4 kcal - -gamma 5.0 0.0 + -gamma 5 0 #Mn(OH)3- 174 - Mn+2 + 3H2O = Mn(OH)3- + 3H+ - log_k -34.8 - -gamma 5.0 0.0 + Mn+2 + 3 H2O = Mn(OH)3- + 3 H+ + log_k -34.8 + -gamma 5 0 #MnF+ 175 - Mn+2 + F- = MnF+ - log_k 0.84 - -gamma 5.0 0.0 + Mn+2 + F- = MnF+ + log_k 0.84 + -gamma 5 0 #MnSO4 176 - Mn+2 + SO4-2 = MnSO4 - log_k 2.25 + Mn+2 + SO4-2 = MnSO4 + log_k 2.25 delta_h 3.37 kcal #Mn(NO3)2 177 - Mn+2 + 2NO3- = Mn(NO3)2 - log_k 0.6 + Mn+2 + 2 NO3- = Mn(NO3)2 + log_k 0.6 delta_h -0.396 kcal #MnHCO3+ 178 Mn+2 + HCO3- = MnHCO3+ - log_k 1.95 - -gamma 5.0 0.0 + log_k 1.95 + -gamma 5 0 #MnO4- secondary master species 179 - Mn+2 + 4H2O = MnO4- + 8H+ + 5e- - log_k -127.824 + Mn+2 + 4 H2O = MnO4- + 8 H+ + 5 e- + log_k -127.824 delta_h 176.62 kcal - -gamma 3.0 0.0 + -gamma 3 0 #MnO4-2 secondary master species 180 - Mn+2 + 4H2O = MnO4-2 + 8H+ + 4e- - log_k -118.44 + Mn+2 + 4 H2O = MnO4-2 + 8 H+ + 4 e- + log_k -118.44 delta_h 150.02 kcal - -gamma 5.0 0.0 + -gamma 5 0 #SiF6-2 201 - H4SiO4 + 4H+ + 6F- = SiF6-2 + 4H2O - log_k 30.18 + H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O + log_k 30.18 delta_h -16.26 kcal - -gamma 5.0 0.0 + -gamma 5 0 #HF 202 - H+ + F- = HF - log_k 3.18 + H+ + F- = HF + log_k 3.18 delta_h 3.18 kcal - -analytical -2.033 0.012645 429.01 0.0 0.0 + -analytical -2.033 0.012645 429.01 0 0 #HF2- 203 - H+ + 2F- = HF2- - log_k 3.76 + H+ + 2 F- = HF2- + log_k 3.76 delta_h 4.55 kcal - -gamma 3.5 0.0 + -gamma 3.5 0 #CuCl2- 206 # Cu+2 + 2Cl- + e- = CuCl2- # log_k 8.220 # delta_h 1.230 kcal - Cu+ + 2Cl- = CuCl2- - log_k 5.50 + Cu+ + 2 Cl- = CuCl2- + log_k 5.5 delta_h -0.42 kcal - -gamma 4.0 0.0 + -gamma 4 0 #CuCl3-2 207 -# Cu+2 + 3Cl- + e- = CuCl3-2 +# Cu+2 + 3Cl- + e- = CuCl3-2 # log_k 8.420 # delta_h 1.910 kcal - Cu+ + 3Cl- = CuCl3-2 - log_k 5.70 + Cu+ + 3 Cl- = CuCl3-2 + log_k 5.7 delta_h 0.26 kcal - -gamma 5.0 0.0 + -gamma 5 0 #Cu+ secondary master species 208 - Cu+2 + e- = Cu+ - log_k 2.72 + Cu+2 + e- = Cu+ + log_k 2.72 delta_h 1.65 kcal - -gamma 2.5 0.0 + -gamma 2.5 0 #CuCO3 209 - Cu+2 + CO3-2 = CuCO3 - log_k 6.73 + Cu+2 + CO3-2 = CuCO3 + log_k 6.73 #Cu(CO3)2-2 210 - Cu+2 + 2CO3-2 = Cu(CO3)2-2 - log_k 9.83 + Cu+2 + 2 CO3-2 = Cu(CO3)2-2 + log_k 9.83 #CuCl+ 211 - Cu+2 + Cl- = CuCl+ - log_k 0.43 + Cu+2 + Cl- = CuCl+ + log_k 0.43 delta_h 8.65 kcal - -gamma 4.0 0.0 + -gamma 4 0 #CuCl2 212 - Cu+2 + 2Cl- = CuCl2 - log_k 0.16 + Cu+2 + 2 Cl- = CuCl2 + log_k 0.16 delta_h 10.56 kcal #CuCl3- 213 - Cu+2 + 3Cl- = CuCl3- - log_k -2.29 + Cu+2 + 3 Cl- = CuCl3- + log_k -2.29 delta_h 13.69 kcal - -gamma 4.0 0.0 + -gamma 4 0 #CuCl4-2 214 - Cu+2 + 4Cl- = CuCl4-2 - log_k -4.59 + Cu+2 + 4 Cl- = CuCl4-2 + log_k -4.59 delta_h 17.78 kcal - -gamma 5.0 0.0 + -gamma 5 0 #CuF+ 215 - Cu+2 + F- = CuF+ - log_k 1.26 + Cu+2 + F- = CuF+ + log_k 1.26 delta_h 1.62 kcal #CuOH+ 216 - Cu+2 + H2O = CuOH+ + H+ - log_k -8.0 - -gamma 4.0 0.0 + Cu+2 + H2O = CuOH+ + H+ + log_k -8 + -gamma 4 0 #Cu(OH)2 217 - Cu+2 + 2H2O = Cu(OH)2 + 2H+ - log_k -13.68 + Cu+2 + 2 H2O = Cu(OH)2 + 2 H+ + log_k -13.68 #Cu(OH)3- 218 - Cu+2 + 3H2O = Cu(OH)3- + 3H+ - log_k -26.9 + Cu+2 + 3 H2O = Cu(OH)3- + 3 H+ + log_k -26.9 #Cu(OH)4-2 219 - Cu+2 + 4H2O = Cu(OH)4-2 + 4H+ - log_k -39.6 + Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+ + log_k -39.6 #Cu2(OH)2+2 220 - 2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ - log_k -10.359 + 2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+ + log_k -10.359 delta_h 17.539 kcal - -analytical 2.497 0.0 -3833.0 0.0 0.0 + -analytical 2.497 0 -3833 0 0 #CuSO4 221 - Cu+2 + SO4-2 = CuSO4 - log_k 2.31 + Cu+2 + SO4-2 = CuSO4 + log_k 2.31 delta_h 1.22 kcal #Cu(HS)3- 222 - Cu+2 + 3HS- = Cu(HS)3- - log_k 25.9 + Cu+2 + 3 HS- = Cu(HS)3- + log_k 25.9 #ZnCl+ 251 - Zn+2 + Cl- = ZnCl+ - log_k 0.43 + Zn+2 + Cl- = ZnCl+ + log_k 0.43 delta_h 7.79 kcal - -gamma 4.0 0.0 + -gamma 4 0 #ZnCl2 252 - Zn+2 + 2Cl- = ZnCl2 - log_k 0.45 + Zn+2 + 2 Cl- = ZnCl2 + log_k 0.45 delta_h 8.5 kcal #ZnCl3- 253 - Zn+2 + 3Cl- = ZnCl3- - log_k 0.5 + Zn+2 + 3 Cl- = ZnCl3- + log_k 0.5 delta_h 9.56 kcal - -gamma 4.0 0.0 + -gamma 4 0 #ZnCl4-2 254 - Zn+2 + 4Cl- = ZnCl4-2 - log_k 0.2 + Zn+2 + 4 Cl- = ZnCl4-2 + log_k 0.2 delta_h 10.96 kcal - -gamma 5.0 0.0 + -gamma 5 0 #ZnF+ 255 - Zn+2 + F- = ZnF+ - log_k 1.15 + Zn+2 + F- = ZnF+ + log_k 1.15 delta_h 2.22 kcal #ZnOH+ 256 - Zn+2 + H2O = ZnOH+ + H+ - log_k -8.96 + Zn+2 + H2O = ZnOH+ + H+ + log_k -8.96 delta_h 13.4 kcal #Zn(OH)2 257 - Zn+2 + 2H2O = Zn(OH)2 + 2H+ - log_k -16.9 + Zn+2 + 2 H2O = Zn(OH)2 + 2 H+ + log_k -16.9 #Zn(OH)3- 258 - Zn+2 + 3H2O = Zn(OH)3- + 3H+ - log_k -28.4 + Zn+2 + 3 H2O = Zn(OH)3- + 3 H+ + log_k -28.4 #Zn(OH)4-2 259 - Zn+2 + 4H2O = Zn(OH)4-2 + 4H+ - log_k -41.2 + Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+ + log_k -41.2 #ZnOHCl 260 - Zn+2 + H2O + Cl- = ZnOHCl + H+ - log_k -7.48 + Zn+2 + H2O + Cl- = ZnOHCl + H+ + log_k -7.48 #Zn(HS)2 261 - Zn+2 + 2HS- = Zn(HS)2 - log_k 14.94 + Zn+2 + 2 HS- = Zn(HS)2 + log_k 14.94 #Zn(HS)3- 262 - Zn+2 + 3HS- = Zn(HS)3- - log_k 16.1 + Zn+2 + 3 HS- = Zn(HS)3- + log_k 16.1 #ZnSO4 263 - Zn+2 + SO4-2 = ZnSO4 - log_k 2.37 + Zn+2 + SO4-2 = ZnSO4 + log_k 2.37 delta_h 1.36 kcal #Zn(SO4)2-2 264 - Zn+2 + 2SO4-2 = Zn(SO4)2-2 - log_k 3.28 + Zn+2 + 2 SO4-2 = Zn(SO4)2-2 + log_k 3.28 #CdCl+ 294 - Cd+2 + Cl- = CdCl+ - log_k 1.98 + Cd+2 + Cl- = CdCl+ + log_k 1.98 delta_h 0.59 kcal #CdCl2 295 - Cd+2 + 2Cl- = CdCl2 - log_k 2.6 + Cd+2 + 2 Cl- = CdCl2 + log_k 2.6 delta_h 1.24 kcal #CdCl3- 296 - Cd+2 + 3Cl- = CdCl3- - log_k 2.4 + Cd+2 + 3 Cl- = CdCl3- + log_k 2.4 delta_h 3.9 kcal #CdF+ 297 - Cd+2 + F- = CdF+ - log_k 1.1 + Cd+2 + F- = CdF+ + log_k 1.1 #CdF2 298 - Cd+2 + 2F- = CdF2 - log_k 1.5 + Cd+2 + 2 F- = CdF2 + log_k 1.5 #Cd(CO3)2-2 299 - Cd+2 + 2CO3-2 = Cd(CO3)2-2 - log_k 6.4 + Cd+2 + 2 CO3-2 = Cd(CO3)2-2 + log_k 6.4 #CdOH+ 300 - Cd+2 + H2O = CdOH+ + H+ - log_k -10.08 + Cd+2 + H2O = CdOH+ + H+ + log_k -10.08 delta_h 13.1 kcal #Cd(OH)2 301 - Cd+2 + 2H2O = Cd(OH)2 + 2H+ - log_k -20.35 + Cd+2 + 2 H2O = Cd(OH)2 + 2 H+ + log_k -20.35 #Cd(OH)3- 302 - Cd+2 + 3H2O = Cd(OH)3- + 3H+ - log_k -33.3 + Cd+2 + 3 H2O = Cd(OH)3- + 3 H+ + log_k -33.3 #Cd(OH)4-2 303 - Cd+2 + 4H2O = Cd(OH)4-2 + 4H+ - log_k -47.35 + Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+ + log_k -47.35 #Cd2OH+3 304 - 2Cd+2 + H2O = Cd2OH+3 + H+ - log_k -9.39 + 2 Cd+2 + H2O = Cd2OH+3 + H+ + log_k -9.39 delta_h 10.9 kcal #CdOHCl 305 - Cd+2 + H2O + Cl- = CdOHCl + H+ - log_k -7.404 + Cd+2 + H2O + Cl- = CdOHCl + H+ + log_k -7.404 delta_h 4.355 kcal #CdNO3+ 306 Cd+2 + NO3- = CdNO3+ - log_k 0.4 + log_k 0.4 delta_h -5.2 kcal #CdSO4 307 - Cd+2 + SO4-2 = CdSO4 - log_k 2.46 + Cd+2 + SO4-2 = CdSO4 + log_k 2.46 delta_h 1.08 kcal #CdHS+ 308 - Cd+2 + HS- = CdHS+ - log_k 10.17 + Cd+2 + HS- = CdHS+ + log_k 10.17 #Cd(HS)2 309 - Cd+2 + 2HS- = Cd(HS)2 - log_k 16.53 + Cd+2 + 2 HS- = Cd(HS)2 + log_k 16.53 #Cd(HS)3- 310 - Cd+2 + 3HS- = Cd(HS)3- - log_k 18.71 + Cd+2 + 3 HS- = Cd(HS)3- + log_k 18.71 #Cd(HS)4-2 311 - Cd+2 + 4HS- = Cd(HS)4-2 - log_k 20.9 + Cd+2 + 4 HS- = Cd(HS)4-2 + log_k 20.9 #Fe(SO4)2- 333 - Fe+3 + 2SO4-2 = Fe(SO4)2- - log_k 5.38 + Fe+3 + 2 SO4-2 = Fe(SO4)2- + log_k 5.38 delta_h 4.6 kcal #Fe2(OH)2+4 334 - 2Fe+3 + 2H2O = Fe2(OH)2+4 + 2H+ - log_k -2.95 + 2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+ + log_k -2.95 delta_h 13.5 kcal #Fe3(OH)4+5 335 - 3Fe+3 + 4H2O = Fe3(OH)4+5 + 4H+ - log_k -6.3 + 3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+ + log_k -6.3 delta_h 14.3 kcal #PbCl+ 341 - Pb+2 + Cl- = PbCl+ - log_k 1.6 + Pb+2 + Cl- = PbCl+ + log_k 1.6 delta_h 4.38 kcal #PbCl2 342 - Pb+2 + 2Cl- = PbCl2 - log_k 1.8 + Pb+2 + 2 Cl- = PbCl2 + log_k 1.8 delta_h 1.08 kcal #PbCl3- 343 - Pb+2 + 3Cl- = PbCl3- - log_k 1.7 + Pb+2 + 3 Cl- = PbCl3- + log_k 1.7 delta_h 2.17 kcal #PbCl4-2 344 - Pb+2 + 4Cl- = PbCl4-2 - log_k 1.38 + Pb+2 + 4 Cl- = PbCl4-2 + log_k 1.38 delta_h 3.53 kcal #Pb(CO3)2-2 345 - Pb+2 + 2CO3-2 = Pb(CO3)2-2 - log_k 10.64 + Pb+2 + 2 CO3-2 = Pb(CO3)2-2 + log_k 10.64 #PbF+ 346 - Pb+2 + F- = PbF+ - log_k 1.25 + Pb+2 + F- = PbF+ + log_k 1.25 #PbF2 347 - Pb+2 + 2F- = PbF2 - log_k 2.56 + Pb+2 + 2 F- = PbF2 + log_k 2.56 #PbF3- 348 - Pb+2 + 3F- = PbF3- - log_k 3.42 + Pb+2 + 3 F- = PbF3- + log_k 3.42 #PbF4-2 349 - Pb+2 + 4F- = PbF4-2 - log_k 3.1 + Pb+2 + 4 F- = PbF4-2 + log_k 3.1 #PbOH+ 350 - Pb+2 + H2O = PbOH+ + H+ - log_k -7.71 + Pb+2 + H2O = PbOH+ + H+ + log_k -7.71 #Pb(OH)2 351 - Pb+2 + 2H2O = Pb(OH)2 + 2H+ - log_k -17.12 + Pb+2 + 2 H2O = Pb(OH)2 + 2 H+ + log_k -17.12 #Pb(OH)3- 352 - Pb+2 + 3H2O = Pb(OH)3- + 3H+ - log_k -28.06 + Pb+2 + 3 H2O = Pb(OH)3- + 3 H+ + log_k -28.06 #Pb2OH+3 353 - 2Pb+2 + H2O = Pb2OH+3 + H+ - log_k -6.36 + 2 Pb+2 + H2O = Pb2OH+3 + H+ + log_k -6.36 #PbNO3+ 354 Pb+2 + NO3- = PbNO3+ - log_k 1.17 + log_k 1.17 #PbSO4 355 - Pb+2 + SO4-2 = PbSO4 - log_k 2.75 + Pb+2 + SO4-2 = PbSO4 + log_k 2.75 #Pb(HS)2 356 - Pb+2 + 2HS- = Pb(HS)2 - log_k 15.27 + Pb+2 + 2 HS- = Pb(HS)2 + log_k 15.27 #Pb(HS)3- 357 - Pb+2 + 3HS- = Pb(HS)3- - log_k 16.57 + Pb+2 + 3 HS- = Pb(HS)3- + log_k 16.57 #Pb3(OH)4+2 358 - 3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ - log_k -23.88 + 3 Pb+2 + 4 H2O = Pb3(OH)4+2 + 4 H+ + log_k -23.88 delta_h 26.5 kcal #FeF+ 359 - Fe+2 + F- = FeF+ - log_k 1.0 + Fe+2 + F- = FeF+ + log_k 1 #AlHSO4+2 397 - Al+3 + HSO4- = AlHSO4+2 - log_k 0.46 + Al+3 + HSO4- = AlHSO4+2 + log_k 0.46 #NO2 secondary master species 400 - NO3- + 2H+ + 2e- = NO2- + H2O - log_k 28.57 + NO3- + 2 H+ + 2 e- = NO2- + H2O + log_k 28.57 delta_h -43.76 kcal #NiBr+ 403 - Ni+2 + Br- = NiBr+ - log_k 0.5 + Ni+2 + Br- = NiBr+ + log_k 0.5 #NiCl+ 404 - Ni+2 + Cl- = NiCl+ - log_k 0.4 + Ni+2 + Cl- = NiCl+ + log_k 0.4 #NiF+ 405 - Ni+2 + F- = NiF+ - log_k 1.3 + Ni+2 + F- = NiF+ + log_k 1.3 #NiOH+ 406 - Ni+2 + H2O = NiOH+ + H+ - log_k -9.86 + Ni+2 + H2O = NiOH+ + H+ + log_k -9.86 delta_h 12.42 kcal #Ni(OH)2 407 - Ni+2 + 2H2O = Ni(OH)2 + 2H+ - log_k -19.0 + Ni+2 + 2 H2O = Ni(OH)2 + 2 H+ + log_k -19 #Ni(OH)3- 408 - Ni+2 + 3H2O = Ni(OH)3- + 3H+ - log_k -30.0 + Ni+2 + 3 H2O = Ni(OH)3- + 3 H+ + log_k -30 #NiSO4 409 - Ni+2 + SO4-2 = NiSO4 - log_k 2.29 + Ni+2 + SO4-2 = NiSO4 + log_k 2.29 delta_h 1.52 kcal #AgBr 421 Ag+ + Br- = AgBr - log_k 4.24 + log_k 4.24 #AgBr2- 422 - Ag+ + 2Br- = AgBr2- - log_k 7.28 + Ag+ + 2 Br- = AgBr2- + log_k 7.28 #AgCl 423 Ag+ + Cl- = AgCl - log_k 3.27 + log_k 3.27 delta_h -2.68 kcal #AgCl2- 424 - Ag+ + 2Cl- = AgCl2- - log_k 5.27 + Ag+ + 2 Cl- = AgCl2- + log_k 5.27 delta_h -3.93 kcal #AgCl3-2 425 - Ag+ + 3Cl- = AgCl3-2 - log_k 5.29 + Ag+ + 3 Cl- = AgCl3-2 + log_k 5.29 #AgCl4-3 426 - Ag+ + 4Cl- = AgCl4-3 - log_k 5.51 + Ag+ + 4 Cl- = AgCl4-3 + log_k 5.51 #AgF 427 Ag+ + F- = AgF - log_k 0.36 + log_k 0.36 delta_h -2.83 kcal #AgHS 428 - Ag+ + HS- = AgHS - log_k 14.05 + Ag+ + HS- = AgHS + log_k 14.05 #Ag(HS)2- 429 - Ag+ + 2HS- = Ag(HS)2- - log_k 18.45 + Ag+ + 2 HS- = Ag(HS)2- + log_k 18.45 #AgI 430 Ag+ + I- = AgI - log_k 6.6 + log_k 6.6 #AgI2- 431 - Ag+ + 2I- = AgI2- - log_k 10.68 + Ag+ + 2 I- = AgI2- + log_k 10.68 #AgOH 432 - Ag+ + H2O = AgOH + H+ - log_k -12.0 + Ag+ + H2O = AgOH + H+ + log_k -12 #Ag(OH)2- 433 - Ag+ + 2H2O = Ag(OH)2- + 2H+ - log_k -24.0 + Ag+ + 2 H2O = Ag(OH)2- + 2 H+ + log_k -24 #AgSO4- 434 Ag+ + SO4-2 = AgSO4- - log_k 1.29 + log_k 1.29 delta_h 1.49 kcal #AgNO3 435 Ag+ + NO3- = AgNO3 - log_k -0.29 + log_k -0.29 #Ag(NO2)2- 436 - Ag+ + 2NO2- = Ag(NO2)2- - log_k 2.22 + Ag+ + 2 NO2- = Ag(NO2)2- + log_k 2.22 #ZnBr+ 447 - Zn+2 + Br- = ZnBr+ - log_k -0.58 + Zn+2 + Br- = ZnBr+ + log_k -0.58 #ZnBr2 448 - Zn+2 + 2Br- = ZnBr2 - log_k -0.98 + Zn+2 + 2 Br- = ZnBr2 + log_k -0.98 #ZnI+ 449 - Zn+2 + I- = ZnI+ - log_k -2.91 + Zn+2 + I- = ZnI+ + log_k -2.91 #ZnI2 450 - Zn+2 + 2I- = ZnI2 - log_k -1.69 + Zn+2 + 2 I- = ZnI2 + log_k -1.69 #CdBr+ 451 - Cd+2 + Br- = CdBr+ - log_k 2.17 + Cd+2 + Br- = CdBr+ + log_k 2.17 delta_h -0.81 kcal #CdBr2 452 - Cd+2 + 2Br- = CdBr2 - log_k 2.9 + Cd+2 + 2 Br- = CdBr2 + log_k 2.9 #CdI+ 453 - Cd+2 + I- = CdI+ - log_k 2.15 + Cd+2 + I- = CdI+ + log_k 2.15 delta_h -2.37 kcal #CdI2 454 - Cd+2 + 2I- = CdI2 - log_k 3.59 + Cd+2 + 2 I- = CdI2 + log_k 3.59 #PbBr+ 455 - Pb+2 + Br- = PbBr+ - log_k 1.77 + Pb+2 + Br- = PbBr+ + log_k 1.77 delta_h 2.88 kcal #PbBr2 456 - Pb+2 + 2Br- = PbBr2 - log_k 1.44 + Pb+2 + 2 Br- = PbBr2 + log_k 1.44 #PbI+ 457 - Pb+2 + I- = PbI+ - log_k 1.94 + Pb+2 + I- = PbI+ + log_k 1.94 #PbI2 458 - Pb+2 + 2I- = PbI2 - log_k 3.2 + Pb+2 + 2 I- = PbI2 + log_k 3.2 #PbCO3 468 - Pb+2 + CO3-2 = PbCO3 - log_k 7.24 + Pb+2 + CO3-2 = PbCO3 + log_k 7.24 #Pb(OH)4-2 469 - Pb+2 + 4H2O = Pb(OH)4-2 + 4H+ - log_k -39.7 + Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+ + log_k -39.7 #Pb(SO4)2-2 470 - Pb+2 + 2SO4-2 = Pb(SO4)2-2 - log_k 3.47 + Pb+2 + 2 SO4-2 = Pb(SO4)2-2 + log_k 3.47 #AgBr3-2 473 - Ag+ + 3Br- = AgBr3-2 - log_k 8.71 + Ag+ + 3 Br- = AgBr3-2 + log_k 8.71 #AgI3-2 474 - Ag+ + 3I- = AgI3-2 - log_k 13.37 + Ag+ + 3 I- = AgI3-2 + log_k 13.37 delta_h -27.03 kcal #AgI4-3 475 - Ag+ + 4I- = AgI4-3 - log_k 14.08 + Ag+ + 4 I- = AgI4-3 + log_k 14.08 #Fe(HS)2 476 - Fe+2 + 2HS- = Fe(HS)2 - log_k 8.95 + Fe+2 + 2 HS- = Fe(HS)2 + log_k 8.95 #Fe(HS)3- 477 - Fe+2 + 3HS- = Fe(HS)3- - log_k 10.987 + Fe+2 + 3 HS- = Fe(HS)3- + log_k 10.987 #H2AsO3- 478 H3AsO3 = H2AsO3- + H+ - log_k -9.15 - delta_h 27.54 kJ + log_k -9.15 + delta_h 27.54 kJ #HAsO3-2 479 - H3AsO3 = HAsO3-2 + 2H+ - log_k -23.85 - delta_h 59.41 kJ + H3AsO3 = HAsO3-2 + 2 H+ + log_k -23.85 + delta_h 59.41 kJ #AsO3-3 480 - H3AsO3 = AsO3-3 + 3H+ - log_k -39.55 - delta_h 84.73 kJ + H3AsO3 = AsO3-3 + 3 H+ + log_k -39.55 + delta_h 84.73 kJ #H4AsO3+ 481 - H3AsO3 + H+ = H4AsO3+ - log_k -0.305 + H3AsO3 + H+ = H4AsO3+ + log_k -0.305 #H2AsO4- 482 H3AsO4 = H2AsO4- + H+ - log_k -2.3 - delta_h -7.066 kJ + log_k -2.3 + delta_h -7.066 kJ #HAsO4-2 483 - H3AsO4 = HAsO4-2 + 2H+ - log_k -9.46 - delta_h -3.846 kJ + H3AsO4 = HAsO4-2 + 2 H+ + log_k -9.46 + delta_h -3.846 kJ #AsO43- 484 - H3AsO4 = AsO4-3 + 3H+ - log_k -21.11 - delta_h 14.354 kJ + H3AsO4 = AsO4-3 + 3 H+ + log_k -21.11 + delta_h 14.354 kJ #As3 secondary master species 487 H3AsO4 + H2 = H3AsO3 + H2O - log_k 22.5 - delta_h -117.480344 kJ + log_k 22.5 + delta_h -117.480344 kJ #As3S4(HS)-2 631 - 3H3AsO3 + 6HS- + 5H+ = As3S4(HS)2- + 9H2O - log_k 72.314 - -gamma 5.0 0.0 + 3 H3AsO3 + 6 HS- + 5 H+ = As3S4(HS)2- + 9 H2O + log_k 72.314 + -gamma 5 0 #AsS(OH)(HS)- 637 - H3AsO3 + 2HS- + H+ = AsS(OH)(HS)- + 2H2O - log_k 18.038 - -gamma 5.0 0.0 + H3AsO3 + 2 HS- + H+ = AsS(OH)(HS)- + 2 H2O + log_k 18.038 + -gamma 5 0 # -# TURNING OFF CHECKING FOR EQUATION BALANCE FOR +# TURNING OFF CHECKING FOR EQUATION BALANCE FOR # POLYSULFIDES # @@ -1406,73 +1410,73 @@ SOLUTION_SPECIES # Cu+2 + 2HS- + e- = CuS4S5-3 + 2H+ # (lhs) +7S # log_k 5.382 # -no_check -# -mass_balance CuS(-2)9 +# -mass_balance CuS(-2)9 # -gamma 25.0 0.0 #As3/As5 487 -# H3AsO3 + H2O = H3AsO4 + 2H+ + 2e- +# H3AsO3 + H2O = H3AsO4 + 2H+ + 2e- # log_k -18.897 # delta_h 30.015 kcal #S2-2 502 - HS- = S2-2 + H+ # (lhs) +S - log_k -14.528 + HS- = S2-2 + H+ # (lhs) +S + log_k -14.528 delta_h 11.4 kcal -no_check - -mass_balance S(-2)2 - -gamma 6.5 0.0 + -mass_balance S(-2)2 + -gamma 6.5 0 #S3-2 503 - HS- = S3-2 + H+ # (lhs) +2S - log_k -13.282 + HS- = S3-2 + H+ # (lhs) +2S + log_k -13.282 delta_h 10.4 kcal -no_check - -mass_balance S(-2)3 - -gamma 8.0 0.0 + -mass_balance S(-2)3 + -gamma 8 0 #S4-2 504 - HS- = S4-2 + H+ # (lhs) +3S - log_k -9.829 + HS- = S4-2 + H+ # (lhs) +3S + log_k -9.829 delta_h 9.7 kcal -no_check - -mass_balance S(-2)4 - -gamma 10.0 0.0 + -mass_balance S(-2)4 + -gamma 10 0 #S5-2 505 - HS- = S5-2 + H+ # (lhs) +4S - log_k -9.595 + HS- = S5-2 + H+ # (lhs) +4S + log_k -9.595 delta_h 9.3 kcal -no_check - -mass_balance S(-2)5 - -gamma 12.0 0.0 + -mass_balance S(-2)5 + -gamma 12 0 #S6-2 506 - HS- = S6-2 + H+ # (lhs) +5S - log_k -9.881 + HS- = S6-2 + H+ # (lhs) +5S + log_k -9.881 -no_check - -mass_balance S(-2)6 - -gamma 14.0 0.0 + -mass_balance S(-2)6 + -gamma 14 0 #Ag(S4)2-3 507 - Ag+ + 2HS- = Ag(S4)2-3 + 2H+ # (lhs) +6S - log_k 0.991 + Ag+ + 2 HS- = Ag(S4)2-3 + 2 H+ # (lhs) +6S + log_k 0.991 -no_check - -mass_balance AgS(-2)8 - -gamma 22.0 0.0 + -mass_balance AgS(-2)8 + -gamma 22 0 #Ag(S4)S5-3 508 - Ag+ + 2HS- = Ag(S4)S5-3 + 2H+ # (lhs) +7S - log_k 0.68 + Ag+ + 2 HS- = Ag(S4)S5-3 + 2 H+ # (lhs) +7S + log_k 0.68 -no_check - -mass_balance AgS(-2)9 - -gamma 24.0 0.0 + -mass_balance AgS(-2)9 + -gamma 24 0 #AgHS(S4)-2 509 # (lhs) +3S - Ag+ + 2HS- = AgHS(S4)-2 + H+ - log_k 10.43 + Ag+ + 2 HS- = AgHS(S4)-2 + H+ + log_k 10.43 -no_check - -mass_balance AgHS(-2)5 - -gamma 15.0 0.0 + -mass_balance AgHS(-2)5 + -gamma 15 0 # # END OF POLYSULFIDES @@ -1480,99 +1484,99 @@ SOLUTION_SPECIES #CuHCO3+ 510 Cu+2 + HCO3- = CuHCO3+ - log_k 2.7 + log_k 2.7 #ZnHCO3+ 511 Zn+2 + HCO3- = ZnHCO3+ - log_k 2.1 + log_k 2.1 #ZnCO3 512 - Zn+2 + CO3-2 = ZnCO3 - log_k 5.3 + Zn+2 + CO3-2 = ZnCO3 + log_k 5.3 #Zn(CO3)2-2 513 - Zn+2 + 2CO3-2 = Zn(CO3)2-2 - log_k 9.63 + Zn+2 + 2 CO3-2 = Zn(CO3)2-2 + log_k 9.63 #CdHCO3 514 Cd+2 + HCO3- = CdHCO3+ - log_k 1.5 + log_k 1.5 #CdCO3 515 - Cd+2 + CO3-2 = CdCO3 - log_k 2.9 + Cd+2 + CO3-2 = CdCO3 + log_k 2.9 #Cd(SO4)2-2 516 - Cd+2 + 2SO4-2 = Cd(SO4)2-2 - log_k 3.5 + Cd+2 + 2 SO4-2 = Cd(SO4)2-2 + log_k 3.5 #PbHCO3+ 517 Pb+2 + HCO3- = PbHCO3+ - log_k 2.9 + log_k 2.9 #NiCl2 518 - Ni+2 + 2Cl- = NiCl2 - log_k 0.96 + Ni+2 + 2 Cl- = NiCl2 + log_k 0.96 #NiHCO3+ 519 Ni+2 + HCO3- = NiHCO3+ - log_k 2.14 + log_k 2.14 #NiCO3 520 - Ni+2 + CO3-2 = NiCO3 - log_k 6.87 + Ni+2 + CO3-2 = NiCO3 + log_k 6.87 #Ni(CO3)2-2 521 - Ni+2 + 2CO3-2 = Ni(CO3)2-2 - log_k 10.11 + Ni+2 + 2 CO3-2 = Ni(CO3)2-2 + log_k 10.11 #Ni(SO4)2-2 522 - Ni+2 + 2SO4-2 = Ni(SO4)2-2 - log_k 1.02 + Ni+2 + 2 SO4-2 = Ni(SO4)2-2 + log_k 1.02 #HFulvate 523 - H+ + Fulvate-2 = HFulvate- - log_k 4.27 + H+ + Fulvate-2 = HFulvate- + log_k 4.27 #HHumate 524 - H+ + Humate-2 = HHumate- - log_k 4.27 + H+ + Humate-2 = HHumate- + log_k 4.27 #FeFulvate 525 - Fe+3 + Fulvate-2 = FeFulvate+ - log_k 9.4 + Fe+3 + Fulvate-2 = FeFulvate+ + log_k 9.4 #FeHumate 526 - Fe+3 + Humate-2 = FeHumate+ - log_k 9.4 + Fe+3 + Humate-2 = FeHumate+ + log_k 9.4 #CuFulvate 527 Cu+2 + Fulvate-2 = CuFulvate - log_k 6.2 + log_k 6.2 #CuHumate 528 Cu+2 + Humate-2 = CuHumate - log_k 6.2 + log_k 6.2 #CdFulvate 529 Cd+2 + Fulvate-2 = CdFulvate - log_k 3.5 + log_k 3.5 #CdHumate 530 Cd+2 + Humate-2 = CdHumate - log_k 3.5 + log_k 3.5 #AgFulvate 531 - Ag+ + Fulvate-2 = AgFulvate- - log_k 2.4 + Ag+ + Fulvate-2 = AgFulvate- + log_k 2.4 #AgHumate 532 - Ag+ + Humate-2 = AgHumate- - log_k 2.4 + Ag+ + Humate-2 = AgHumate- + log_k 2.4 #H2F2 537 - 2H+ + 2F- = H2F2 - log_k 6.768 + 2 H+ + 2 F- = H2F2 + log_k 6.768 #peS/H2S 538 # S + 2H+ + 2e- = H2S @@ -1580,1969 +1584,1969 @@ SOLUTION_SPECIES #NaF 540 Na+ + F- = NaF - log_k -0.24 + log_k -0.24 #FeCl+ 542 - Fe+2 + Cl- = FeCl+ - log_k 0.14 - -gamma 5.0 0.0 + Fe+2 + Cl- = FeCl+ + log_k 0.14 + -gamma 5 0 #BaSO4 543 - Ba+2 + SO4-2 = BaSO4 - log_k 2.7 + Ba+2 + SO4-2 = BaSO4 + log_k 2.7 #HSe- secondary master species 549 - SeO3-2 + 7H+ + 6e- = HSe- + 3H2O - log_k 42.514 + SeO3-2 + 7 H+ + 6 e- = HSe- + 3 H2O + log_k 42.514 #H2Se 544 - HSe- + H+ = H2Se - log_k 3.8 + HSe- + H+ = H2Se + log_k 3.8 delta_h -5.3 kcal #SeO3-2 secondary master species 548 - SeO4-2 + 2H+ + 2e- = SeO3-2 + H2O - log_k 30.256 + SeO4-2 + 2 H+ + 2 e- = SeO3-2 + H2O + log_k 30.256 #H2SeO3 545 - SeO3-2 + 2H+ = H2SeO3 - log_k 11.25 + SeO3-2 + 2 H+ = H2SeO3 + log_k 11.25 #HSeO3- 546 SeO3-2 + H+ = HSeO3- - log_k 8.5 + log_k 8.5 #HSeO4- 547 SeO4-2 + H+ = HSeO4- - log_k 1.66 + log_k 1.66 delta_h 4.91 kcal #Se4/Se6 548 -# SeO3-2 + H2O = SeO4-2 + 2H+ + 2e- +# SeO3-2 + H2O = SeO4-2 + 2H+ + 2e- # -30.256 0.0 #Se4/Se-2 549 -# SeO3-2 + 7H+ + 6e- = HSe- + 3H2O +# SeO3-2 + 7H+ + 6e- = HSe- + 3H2O # 42.514 0.0 #As3/As 557 -# H3AsO3 + 3H+ + 3e- = As + 3H2O +# H3AsO3 + 3H+ + 3e- = As + 3H2O # 12.170 0.0 #FeHCO3+ 558 Fe+2 + HCO3- = FeHCO3+ - log_k 2.0 + log_k 2 #FeCO3 559 - Fe+2 + CO3-2 = FeCO3 - log_k 4.38 + Fe+2 + CO3-2 = FeCO3 + log_k 4.38 #MnCO3 560 - Mn+2 + CO3-2 = MnCO3 - log_k 4.9 + Mn+2 + CO3-2 = MnCO3 + log_k 4.9 #BaHCO3+ 561 Ba+2 + HCO3- = BaHCO3+ - log_k 0.982 + log_k 0.982 delta_h 5.56 kcal - -analytical -3.0938 0.013669 0.0 0.0 0.0 + -analytical -3.0938 0.013669 0 0 0 #BaCO3 562 - Ba+2 + CO3-2 = BaCO3 - log_k 2.71 + Ba+2 + CO3-2 = BaCO3 + log_k 2.71 delta_h 3.55 kcal - -analytical 0.113 0.008721 0.0 0.0 0.0 + -analytical 0.113 0.008721 0 0 0 #SrSO4 563 - Sr+2 + SO4-2 = SrSO4 - log_k 2.29 + Sr+2 + SO4-2 = SrSO4 + log_k 2.29 delta_h 2.08 kcal #U+4 secondary master species 565 - UO2+2 + 4H+ + 2e- = U+4 + 2H2O - log_k 9.04 + UO2+2 + 4 H+ + 2 e- = U+4 + 2 H2O + log_k 9.04 delta_h -34.43 kcal #U+3 secondary master species 566 - U+4 + e- = U+3 - log_k -8.796 + U+4 + e- = U+3 + log_k -8.796 delta_h 24.4 kcal #UOH+3 567 - U+4 + H2O = UOH+3 + H+ - log_k -0.54 + U+4 + H2O = UOH+3 + H+ + log_k -0.54 delta_h 11.21 kcal #U(OH)2+2 568 - U+4 + 2H2O = U(OH)2+2 + 2H+ - log_k -2.27 + U+4 + 2 H2O = U(OH)2+2 + 2 H+ + log_k -2.27 delta_h 17.73 kcal #U(OH)3+ 569 - U+4 + 3H2O = U(OH)3+ + 3H+ - log_k -4.935 + U+4 + 3 H2O = U(OH)3+ + 3 H+ + log_k -4.935 delta_h 22.645 kcal #U(OH)4 570 - U+4 + 4H2O = U(OH)4 + 4H+ - log_k -8.498 + U+4 + 4 H2O = U(OH)4 + 4 H+ + log_k -8.498 delta_h 24.76 kcal #U6(OH)15+9 572 - 6U+4 + 15H2O = U6(OH)15+9 + 15H+ - log_k -17.2 + 6 U+4 + 15 H2O = U6(OH)15+9 + 15 H+ + log_k -17.2 #UF+3 578 - U+4 + F- = UF+3 - log_k 9.3 + U+4 + F- = UF+3 + log_k 9.3 delta_h -1.3 kcal #UF2+2 579 - U+4 + 2F- = UF2+2 - log_k 16.22 + U+4 + 2 F- = UF2+2 + log_k 16.22 delta_h -0.8 kcal #UF3+ 580 - U+4 + 3F- = UF3+ - log_k 21.6 + U+4 + 3 F- = UF3+ + log_k 21.6 delta_h 0.1 kcal #UF4 581 - U+4 + 4F- = UF4 - log_k 25.5 + U+4 + 4 F- = UF4 + log_k 25.5 delta_h -0.87 kcal #UF5- 582 - U+4 + 5F- = UF5- - log_k 27.01 + U+4 + 5 F- = UF5- + log_k 27.01 delta_h 4.85 kcal #UF6-2 583 - U+4 + 6F- = UF6-2 - log_k 29.1 + U+4 + 6 F- = UF6-2 + log_k 29.1 delta_h 3.3 kcal #UCl+3 586 - U+4 + Cl- = UCl+3 - log_k 1.72 + U+4 + Cl- = UCl+3 + log_k 1.72 delta_h -4.54 kcal #USO4+2 587 - U+4 + SO4-2 = USO4+2 - log_k 6.58 + U+4 + SO4-2 = USO4+2 + log_k 6.58 delta_h 1.9 kcal #U(SO4)2 588 - U+4 + 2SO4-2 = U(SO4)2 - log_k 10.5 + U+4 + 2 SO4-2 = U(SO4)2 + log_k 10.5 delta_h 7.8 kcal #U(CO3)4-4 589 - U+4 + 4CO3-2 = U(CO3)4-4 - log_k 32.9 + U+4 + 4 CO3-2 = U(CO3)4-4 + log_k 32.9 #U(CO3)5-6 590 - U+4 + 5CO3-2 = U(CO3)5-6 - log_k 34.0 - delta_h 20.0 kcal + U+4 + 5 CO3-2 = U(CO3)5-6 + log_k 34 + delta_h 20 kcal #UO2+ secondary master species 595 - UO2+2 + e- = UO2+ - log_k 1.49 + UO2+2 + e- = UO2+ + log_k 1.49 delta_h -3.3 kcal #UO2OH+ 596 - UO2+2 + H2O = UO2OH+ + H+ - log_k -5.2 + UO2+2 + H2O = UO2OH+ + H+ + log_k -5.2 delta_h 11.015 kcal #(UO2)2(OH)2+2 597 - 2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+ - log_k -5.62 + 2 UO2+2 + 2 H2O = (UO2)2(OH)2+2 + 2 H+ + log_k -5.62 delta_h 10.23 kcal #(UO2)3(OH)5+ 598 - 3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+ - log_k -15.55 + 3 UO2+2 + 5 H2O = (UO2)3(OH)5+ + 5 H+ + log_k -15.55 delta_h 25.075 kcal #UO2CO3 603 - UO2+2 + CO3-2 = UO2CO3 - log_k 9.63 + UO2+2 + CO3-2 = UO2CO3 + log_k 9.63 delta_h 1.2 kcal #UO2(CO3)2-2 604 - UO2+2 + 2CO3-2 = UO2(CO3)2-2 - log_k 17.0 + UO2+2 + 2 CO3-2 = UO2(CO3)2-2 + log_k 17 delta_h 4.42 kcal #UO2(CO3)3-4 605 - UO2+2 + 3CO3-2 = UO2(CO3)3-4 - log_k 21.63 + UO2+2 + 3 CO3-2 = UO2(CO3)3-4 + log_k 21.63 delta_h -9.13 kcal #UO2F+ 607 - UO2+2 + F- = UO2F+ - log_k 5.09 + UO2+2 + F- = UO2F+ + log_k 5.09 delta_h 0.41 kcal #UO2F2 608 - UO2+2 + 2F- = UO2F2 - log_k 8.62 + UO2+2 + 2 F- = UO2F2 + log_k 8.62 delta_h 0.5 kcal #UO2F3- 609 - UO2+2 + 3F- = UO2F3- - log_k 10.9 + UO2+2 + 3 F- = UO2F3- + log_k 10.9 delta_h 0.56 kcal #UO2F4-2 610 - UO2+2 + 4F- = UO2F4-2 - log_k 11.7 + UO2+2 + 4 F- = UO2F4-2 + log_k 11.7 delta_h 0.07 kcal #UO2Cl+ 611 - UO2+2 + Cl- = UO2Cl+ - log_k 0.17 + UO2+2 + Cl- = UO2Cl+ + log_k 0.17 delta_h 1.9 kcal #UO2SO4 612 - UO2+2 + SO4-2 = UO2SO4 - log_k 3.15 + UO2+2 + SO4-2 = UO2SO4 + log_k 3.15 delta_h 4.7 kcal #UO2(SO4)2-2 613 - UO2+2 + 2SO4-2 = UO2(SO4)2-2 - log_k 4.14 + UO2+2 + 2 SO4-2 = UO2(SO4)2-2 + log_k 4.14 delta_h 8.4 kcal #UO2HPO4 614 - UO2+2 + PO4-3 + H+ = UO2HPO4 - log_k 20.21 + UO2+2 + PO4-3 + H+ = UO2HPO4 + log_k 20.21 delta_h -2.1 kcal #UO2(HPO4)2-2 615 - UO2+2 + 2PO4-3 + 2H+ = UO2(HPO4)2-2 - log_k 43.441 + UO2+2 + 2 PO4-3 + 2 H+ = UO2(HPO4)2-2 + log_k 43.441 delta_h -11.8 kcal #UO2H2PO4+ 616 - UO2+2 + PO4-3 + 2H+ = UO2H2PO4+ - log_k 22.87 + UO2+2 + PO4-3 + 2 H+ = UO2H2PO4+ + log_k 22.87 delta_h -3.7 kcal #UO2H2PO4)2 617 - UO2+2 + 2PO4-3 + 4H+ = UO2(H2PO4)2 - log_k 44.38 + UO2+2 + 2 PO4-3 + 4 H+ = UO2(H2PO4)2 + log_k 44.38 delta_h -16.5 kcal #UO2H2PO4)3- 618 - UO2+2 + 3PO4-3 + 6H+ = UO2(H2PO4)3- - log_k 66.245 + UO2+2 + 3 PO4-3 + 6 H+ = UO2(H2PO4)3- + log_k 66.245 delta_h -28.6 kcal #UBr+3 633 - U+4 + Br- = UBr+3 - log_k 1.5 + U+4 + Br- = UBr+3 + log_k 1.5 #UI+3 634 - U+4 + I- = UI+3 - log_k 1.3 + U+4 + I- = UI+3 + log_k 1.3 #UNO3+3 635 - U+4 + NO3- = UNO3+3 - log_k 1.47 + U+4 + NO3- = UNO3+3 + log_k 1.47 #U(NO3)2+2 636 - U+4 + 2NO3- = U(NO3)2+2 - log_k 2.3 + U+4 + 2 NO3- = U(NO3)2+2 + log_k 2.3 #UO2(OH)3- 638 - UO2+2 + 3H2O = UO2(OH)3- + 3H+ - log_k -19.2 + UO2+2 + 3 H2O = UO2(OH)3- + 3 H+ + log_k -19.2 #UO2(OH)4-2 639 - UO2+2 + 4H2O = UO2(OH)4-2 + 4H+ - log_k -33.0 + UO2+2 + 4 H2O = UO2(OH)4-2 + 4 H+ + log_k -33 #(UO2)2OH+3 640 - 2UO2+2 + H2O = (UO2)2OH+3 + H+ - log_k -2.7 + 2 UO2+2 + H2O = (UO2)2OH+3 + H+ + log_k -2.7 #(UO2)3(OH)4+2 641 - 3UO2+2 + 4H2O = (UO2)3(OH)4+2 + 4H+ - log_k -11.9 + 3 UO2+2 + 4 H2O = (UO2)3(OH)4+2 + 4 H+ + log_k -11.9 #(UO2)3(OH)7- 642 - 3UO2+2 + 7H2O = (UO2)3(OH)7- + 7H+ - log_k -31.0 + 3 UO2+2 + 7 H2O = (UO2)3(OH)7- + 7 H+ + log_k -31 #(UO2)4(OH)7+ 643 - 4UO2+2 + 7H2O = (UO2)4(OH)7+ + 7H+ - log_k -21.9 + 4 UO2+2 + 7 H2O = (UO2)4(OH)7+ + 7 H+ + log_k -21.9 #UO2Cl2 644 - UO2+2 + 2Cl- = UO2Cl2 - log_k -1.1 + UO2+2 + 2 Cl- = UO2Cl2 + log_k -1.1 delta_h 3.6 kcal #UO2Br+ 645 - UO2+2 + Br- = UO2Br+ - log_k 0.22 + UO2+2 + Br- = UO2Br+ + log_k 0.22 #UO2NO3+ 646 - UO2+2 + NO3- = UO2NO3+ - log_k 0.3 + UO2+2 + NO3- = UO2NO3+ + log_k 0.3 #UO2H3PO4+2 647 - UO2+2 + PO4-3 + 3H+ = UO2H3PO4+2 - log_k 22.813 + UO2+2 + PO4-3 + 3 H+ = UO2H3PO4+2 + log_k 22.813 #(UO2)3(CO3)6-6 648 - 3UO2+2 + 6CO3-2 = (UO2)3(CO3)6-6 - log_k 54.0 + 3 UO2+2 + 6 CO3-2 = (UO2)3(CO3)6-6 + log_k 54 #UO2PO4- 649 UO2+2 + PO4-3 = UO2PO4- - log_k 13.69 + log_k 13.69 #UO2(CO3)3-5 650 -# UO2+2 + 3CO3-2 + e- = UO2(CO3)3-5 +# UO2+2 + 3CO3-2 + e- = UO2(CO3)3-5 # log_k 8.920 - UO2+ + 3CO3-2 = UO2(CO3)3-5 - log_k 7.43 + UO2+ + 3 CO3-2 = UO2(CO3)3-5 + log_k 7.43 delta_h 3.33 kcal PHASES H2O(g) H2O = H2O - log_k 1.51 - delta_h -44.03 kJ + log_k 1.51 + delta_h -44.03 kJ # Stumm and Morgan, from NBS and Robie, Hemmingway, and Fischer (1978) -Siderite(d)(3) 9 - FeCO3 = Fe+2 + CO3-2 - log_k -10.45 +Siderite(d)(3) 9 + FeCO3 = Fe+2 + CO3-2 + log_k -10.45 -Magnesite 10 - MgCO3 = Mg+2 + CO3-2 - log_k -8.029 +Magnesite 10 + MgCO3 = Mg+2 + CO3-2 + log_k -8.029 delta_h -6.169 kcal -Dolomite(d) 11 - CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2 - log_k -16.54 +Dolomite(d) 11 + CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + log_k -16.54 delta_h -11.09 kcal -Calcite 12 - CaCO3 = Ca+2 + CO3-2 - log_k -8.48 +Calcite 12 + CaCO3 = Ca+2 + CO3-2 + log_k -8.48 delta_h -2.297 kcal - -analytical -171.9065 -0.077993 2839.319 71.595 0.0 + -analytical -171.9065 -0.077993 2839.319 71.595 0 -Anhydrite 17 - CaSO4 = Ca+2 + SO4-2 - log_k -4.36 +Anhydrite 17 + CaSO4 = Ca+2 + SO4-2 + log_k -4.36 delta_h -1.71 kcal - -analytical 197.52 0.0 -8669.8 -69.835 0.0 + -analytical 197.52 0 -8669.8 -69.835 0 -Gypsum 18 - CaSO4:2H2O = Ca+2 + SO4-2 + 2H2O - log_k -4.58 +Gypsum 18 + CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O + log_k -4.58 delta_h -0.109 kcal - -analytical 68.2401 0.0 -3221.51 -25.0627 0.0 + -analytical 68.2401 0 -3221.51 -25.0627 0 -Brucite 19 - Mg(OH)2 + 2H+ = Mg+2 + 2H2O - log_k 16.84 +Brucite 19 + Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O + log_k 16.84 delta_h -27.1 kcal -Chrysotile 20 - Mg3Si2O5(OH)4 + 6H+ = 3Mg+2 + 2H4SiO4 + H2O - log_k 32.2 +Chrysotile 20 + Mg3Si2O5(OH)4 + 6 H+ = 3 Mg+2 + 2 H4SiO4 + H2O + log_k 32.2 delta_h -46.8 kcal - -analytical 13.248 0.0 10217.1 -6.1894 0.0 + -analytical 13.248 0 10217.1 -6.1894 0 -Aragonite 21 - CaCO3 = Ca+2 + CO3-2 - log_k -8.336 +Aragonite 21 + CaCO3 = Ca+2 + CO3-2 + log_k -8.336 delta_h -2.589 kcal - -analytical -171.9773 -0.077993 2903.293 71.595 0.0 + -analytical -171.9773 -0.077993 2903.293 71.595 0 -Forsterite 27 - Mg2SiO4 + 4H+ = 2Mg+2 + H4SiO4 - log_k 28.306 +Forsterite 27 + Mg2SiO4 + 4 H+ = 2 Mg+2 + H4SiO4 + log_k 28.306 delta_h -48.578 kcal -Diopside 28 - CaMgSi2O6 + 4H+ + 2H2O = Ca+2 + Mg+2 + 2H4SiO4 - log_k 19.894 +Diopside 28 + CaMgSi2O6 + 4 H+ + 2 H2O = Ca+2 + Mg+2 + 2 H4SiO4 + log_k 19.894 delta_h -32.348 kcal -Clinoenstatite 29 - MgSiO3 + 2H+ + H2O = Mg+2 + H4SiO4 - log_k 11.342 +Clinoenstatite 29 + MgSiO3 + 2 H+ + H2O = Mg+2 + H4SiO4 + log_k 11.342 delta_h -20.049 kcal -Tremolite 31 - Ca2Mg5Si8O22(OH)2+14H+ +8H2O = 2Ca+2 +5Mg+2 +8H4SiO4 - log_k 56.574 +Tremolite 31 + Ca2Mg5Si8O22(OH)2 + 14 H+ + 8 H2O = 2 Ca+2 + 5 Mg+2 + 8 H4SiO4 + log_k 56.574 delta_h -96.853 kcal -Sepiolite 36 - Mg2Si3O7.5OH:3H2O+0.5H2O+4H+ = 2Mg+2 +3H4SiO4 - log_k 15.76 +Sepiolite 36 + Mg2Si3O7.5OH:3H2O + 0.5 H2O + 4 H+ = 2 Mg+2 + 3 H4SiO4 + log_k 15.76 delta_h -10.7 kcal -Talc 37 - Mg3Si4O10(OH)2+4H2O+6H+=3Mg+2 +4H4SiO4 - log_k 21.399 +Talc 37 + Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 + log_k 21.399 delta_h -46.352 kcal -Hydromagnesite 38 - Mg5(CO3)4(OH)2:4H2O + 2H+ = 5Mg+2 + 4CO3-2 + 6H2O - log_k -8.762 +Hydromagnesite 38 + Mg5(CO3)4(OH)2:4H2O + 2 H+ = 5 Mg+2 + 4 CO3-2 + 6 H2O + log_k -8.762 delta_h -52.244 kcal -Adularia 39 - KAlSi3O8 + 8H2O = K+ + Al(OH)4- + 3H4SiO4 - log_k -20.573 +Adularia 39 + KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4 + log_k -20.573 delta_h 30.82 kcal -Albite 40 - NaAlSi3O8 + 8H2O = Na+ + Al(OH)4- + 3H4SiO4 - log_k -18.002 +Albite 40 + NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4 + log_k -18.002 delta_h 25.896 kcal -Anorthite 41 - CaAl2Si2O8 + 8H2O = Ca+2 + 2Al(OH)4- + 2H4SiO4 - log_k -19.714 +Anorthite 41 + CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4 + log_k -19.714 delta_h 11.58 kcal -Analcime 42 - NaAlSi2O6:H2O + 5H2O = Na+ + Al(OH)4- + 2H4SiO4 - log_k -12.701 +Analcime 42 + NaAlSi2O6:H2O + 5 H2O = Na+ + Al(OH)4- + 2 H4SiO4 + log_k -12.701 delta_h 18.206 kcal -Kmica 43 - KAl3Si3O10(OH)2+10H+=K+ +3Al+3 +3H4SiO4 - log_k 12.703 +Kmica 43 + KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4 + log_k 12.703 delta_h -59.376 kcal -Phlogopite 44 - KMg3AlSi3O10(OH)2 + 10H+ = K+ + 3Mg+2 + Al+3 + 3H4SiO4 - log_k 43.3 - delta_h -42.30 kcal +Phlogopite 44 + KMg3AlSi3O10(OH)2 + 10 H+ = K+ + 3 Mg+2 + Al+3 + 3 H4SiO4 + log_k 43.3 + delta_h -42.3 kcal -Illite 45 - K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ +0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+ - log_k -40.267 +Illite 45 + K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2 H2O = 0.6 K+ + 0.25 Mg+2 + 2.3 Al(OH)4- + 3.5 H4SiO4 + 1.2 H+ + log_k -40.267 delta_h 54.684 kcal -Kaolinite 46 - Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O - log_k 7.435 +Kaolinite 46 + Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O + log_k 7.435 delta_h -35.3 kcal -Halloysite 47 - Al2Si2O5(OH)4 + 6H+ = 2Al+3 + 2H4SiO4 + H2O - log_k 12.498 - delta_h -39.920 kcal +Halloysite 47 + Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O + log_k 12.498 + delta_h -39.92 kcal -Beidellite 48 - (NaKMg0.5)0.11Al2.33Si3.67O10(OH)2 + 12H2O = 0.11Na+ + 0.11K+ + 0.055Mg+2 + 2.33Al(OH)4- + 3.67H4SiO4 + 2H+ - log_k -45.272 +Beidellite 48 + (NaKMg0.5)0.11Al2.33Si3.67O10(OH)2 + 12 H2O = 0.11 Na+ + 0.11 K+ + 0.055 Mg+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ + log_k -45.272 delta_h 60.355 kcal -Chlorite14A 49 - Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O - log_k 68.38 +Chlorite14A 49 + Mg5Al2Si3O10(OH)8 + 16 H+ = 5 Mg+2 + 2 Al+3 + 3 H4SiO4 + 6 H2O + log_k 68.38 delta_h -151.494 kcal -Alunite 50 - KAl3(SO4)2(OH)6 + 6H+ = K+ + 3Al+3 + 2SO4-2 + 6H2O - log_k -1.4 +Alunite 50 + KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O + log_k -1.4 delta_h -50.25 kcal -Gibbsite 51 - Al(OH)3 + 3H+ = Al+3 + 3H2O - log_k 8.11 +Gibbsite 51 + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 8.11 delta_h -22.8 kcal -Boehmite 52 - AlOOH + 3H+ = Al+3 + 2H2O - log_k 8.584 +Boehmite 52 + AlOOH + 3 H+ = Al+3 + 2 H2O + log_k 8.584 delta_h -28.181 kcal -Pyrophyllite 53 - Al2Si4O10(OH)2 + 12H2O = 2Al(OH)4- + 4H4SiO4 + 2H+ - log_k -48.314 +Pyrophyllite 53 + Al2Si4O10(OH)2 + 12 H2O = 2 Al(OH)4- + 4 H4SiO4 + 2 H+ + log_k -48.314 -Phillipsite 54 - Na0.5K0.5AlSi3O8:H2O + 7H2O = 0.5Na+ +0.5K+ + Al(OH)4- + 3H4SiO4 - log_k -19.874 +Phillipsite 54 + Na0.5K0.5AlSi3O8:H2O + 7 H2O = 0.5 Na+ + 0.5 K+ + Al(OH)4- + 3 H4SiO4 + log_k -19.874 -Nahcolite 58 +Nahcolite 58 NaHCO3 = Na+ + HCO3- - log_k -0.548 - delta_h 3.720 kcal + log_k -0.548 + delta_h 3.72 kcal -Trona 59 - NaHCO3:Na2CO3:2H2O = 2H2O + 3Na+ + CO3-2 + HCO3- - log_k -0.795 - delta_h -18.0 kcal +Trona 59 + NaHCO3:Na2CO3:2H2O = 2 H2O + 3 Na+ + CO3-2 + HCO3- + log_k -0.795 + delta_h -18 kcal -Natron 60 - Na2CO3:10H2O = 2Na+ + CO3-2 + 10H2O - log_k -1.311 +Natron 60 + Na2CO3:10H2O = 2 Na+ + CO3-2 + 10 H2O + log_k -1.311 delta_h 15.745 kcal -Thermonatrite 61 - Na2CO3:H2O = 2Na+ + CO3-2 + H2O - log_k 0.125 +Thermonatrite 61 + Na2CO3:H2O = 2 Na+ + CO3-2 + H2O + log_k 0.125 delta_h -2.802 kcal -Fluorite 62 - CaF2 = Ca+2 + 2F- - log_k -10.6 +Fluorite 62 + CaF2 = Ca+2 + 2 F- + log_k -10.6 delta_h 4.69 kcal - -analytical 66.348 0.0 -4298.2 -25.271 0.0 + -analytical 66.348 0 -4298.2 -25.271 0 -Montmorillonite-Ca 63 - Ca0.165Al2.33Si3.67O10(OH)2 + 12H2O = 0.165Ca+2 + 2.33Al(OH)4- + 3.67H4SiO4 + 2H+ - log_k -45.027 +Montmorillonite-Ca 63 + Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165 Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ + log_k -45.027 delta_h 58.373 kcal -Halite 64 - NaCl = Na+ + Cl- - log_k 1.582 +Halite 64 + NaCl = Na+ + Cl- + log_k 1.582 delta_h 0.918 kcal -Thenardite 65 - Na2SO4 = 2Na+ + SO4-2 - log_k -0.179 +Thenardite 65 + Na2SO4 = 2 Na+ + SO4-2 + log_k -0.179 delta_h -0.572 kcal -Mirabilite 66 - Na2SO4:10H2O = 2Na+ + SO4-2 + 10H2O - log_k -1.114 +Mirabilite 66 + Na2SO4:10H2O = 2 Na+ + SO4-2 + 10 H2O + log_k -1.114 delta_h 18.987 kcal -Mackinawite 67 - FeS + H+ = Fe+2 + HS- - log_k -4.648 +Mackinawite 67 + FeS + H+ = Fe+2 + HS- + log_k -4.648 -Siderite 94 - FeCO3 = Fe+2 + CO3-2 - log_k -10.89 +Siderite 94 + FeCO3 = Fe+2 + CO3-2 + log_k -10.89 delta_h -2.48 kcal -Hydroxyapatite 95 - Ca5(PO4)3OH + 4H+ = 5Ca+2 + 3HPO4-2 + H2O - log_k -3.421 +Hydroxyapatite 95 + Ca5(PO4)3OH + 4 H+ = 5 Ca+2 + 3 HPO4-2 + H2O + log_k -3.421 delta_h -36.155 kcal -Fluorapatite 96 - Ca5(PO4)3F + 3H+ = 5Ca+2 + 3HPO4-2 + F- - log_k -17.6 - delta_h -20.070 kcal +Fluorapatite 96 + Ca5(PO4)3F + 3 H+ = 5 Ca+2 + 3 HPO4-2 + F- + log_k -17.6 + delta_h -20.07 kcal -Chalcedony 97 - SiO2 + 2H2O = H4SiO4 - log_k -3.55 +Chalcedony 97 + SiO2 + 2 H2O = H4SiO4 + log_k -3.55 delta_h 4.72 kcal - -analytical -0.09 0.0 -1032.0 0.0 0.0 + -analytical -0.09 0 -1032 0 0 -Magadiite 98 - NaSi7O13(OH)3:3H2O + H+ + 9H2O = Na+ + 7H4SiO4 - log_k -14.3 +Magadiite 98 + NaSi7O13(OH)3:3H2O + H+ + 9 H2O = Na+ + 7 H4SiO4 + log_k -14.3 -Cristobalite 99 - SiO2 + 2H2O = H4SiO4 - log_k -3.587 +Cristobalite 99 + SiO2 + 2 H2O = H4SiO4 + log_k -3.587 delta_h 5.5 kcal -Silicagel 100 - SiO2 + 2H2O = H4SiO4 - log_k -3.018 - delta_h 4.440 kcal +Silicagel 100 + SiO2 + 2 H2O = H4SiO4 + log_k -3.018 + delta_h 4.44 kcal -Quartz 101 - SiO2 + 2H2O = H4SiO4 - log_k -3.98 +Quartz 101 + SiO2 + 2 H2O = H4SiO4 + log_k -3.98 delta_h 5.99 kcal - -analytical 0.41 0.0 -1309.0 0.0 0.0 + -analytical 0.41 0 -1309 0 0 -Vivianite 106 - Fe3(PO4)2:8H2O = 3Fe+2 + 2PO4-3 + 8H2O - log_k -36.0 +Vivianite 106 + Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O + log_k -36 -Magnetite 107 - Fe3O4 + 8H+ = 2Fe+3 + Fe+2 + 4H2O - log_k 3.737 - delta_h -50.460 kcal +Magnetite 107 + Fe3O4 + 8 H+ = 2 Fe+3 + Fe+2 + 4 H2O + log_k 3.737 + delta_h -50.46 kcal -Hematite 108 - Fe2O3 + 6H+ = 2Fe+3 + 3H2O - log_k -4.008 +Hematite 108 + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + log_k -4.008 delta_h -30.845 kcal -Maghemite 109 - Fe2O3 + 6H+ = 2Fe+3 + 3H2O - log_k 6.386 +Maghemite 109 + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + log_k 6.386 -Goethite 110 - FeOOH + 3H+ = Fe+3 + 2H2O - log_k -1.0 - delta_h -14.48 kcal +Goethite 110 + FeOOH + 3 H+ = Fe+3 + 2 H2O + log_k -1 + delta_h -14.48 kcal -Greenalite 111 - Fe3Si2O5(OH)4 + 6H+ = 3Fe+2 + 2 H4SiO4 + H2O - log_k 20.810 +Greenalite 111 + Fe3Si2O5(OH)4 + 6 H+ = 3 Fe+2 + 2 H4SiO4 + H2O + log_k 20.81 -Fe(OH)3(a) 112 - Fe(OH)3 + 3H+ = Fe+3 + 3H2O - log_k 4.891 +Fe(OH)3(a) 112 + Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O + log_k 4.891 -Annite 113 - KFe3AlSi3O10(OH)2 + 10H2O = K+ + 3Fe+2 + Al(OH)4- + 3H4SiO4 + 6OH- - log_k -85.645 - delta_h 62.480 kcal +Annite 113 + KFe3AlSi3O10(OH)2 + 10 H2O = K+ + 3 Fe+2 + Al(OH)4- + 3 H4SiO4 + 6 OH- + log_k -85.645 + delta_h 62.48 kcal -Pyrite 114 - FeS2 + 2H+ + 2e- = Fe+2 + 2HS- - log_k -18.479 +Pyrite 114 + FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS- + log_k -18.479 delta_h 11.3 kcal -Montmorillonite-BelleFourche 115 - (HNaK)0.09Mg0.29Fe0.24Al1.57Si3.93O10(OH)2 + 10H2O = 0.09H+ + 0.09Na+ + 0.09K+ + 0.29Mg+2 + 0.24Fe+3 + 1.57Al(OH)4- + 3.93H4SiO4 - log_k -34.913 +Montmorillonite-BelleFourche 115 + (HNaK)0.09Mg0.29Fe0.24Al1.57Si3.93O10(OH)2 + 10 H2O = 0.09 H+ + 0.09 Na+ + 0.09 K+ + 0.29 Mg+2 + 0.24 Fe+3 + 1.57 Al(OH)4- + 3.93 H4SiO4 + log_k -34.913 -Montmorillonite-Aberdeen 116 - (HNaK)0.14Mg0.45Fe0.33Al1.47Si3.82O10(OH)2 + 9.16H2O + 0.84H+ = 0.14H+ + 0.14Na+ + 0.14K+ + 0.45Mg+2 + 0.33Fe+3 + 1.47Al(OH)4- + 3.82H4SiO4 - log_k -29.688 +Montmorillonite-Aberdeen 116 + (HNaK)0.14Mg0.45Fe0.33Al1.47Si3.82O10(OH)2 + 9.16 H2O + 0.84 H+ = 0.14 H+ + 0.14 Na+ + 0.14 K+ + 0.45 Mg+2 + 0.33 Fe+3 + 1.47 Al(OH)4- + 3.82 H4SiO4 + log_k -29.688 -Huntite 117 - CaMg3(CO3)4 = 3Mg+2 + Ca+2 + 4CO3-2 - log_k -29.968 - delta_h -25.760 kcal +Huntite 117 + CaMg3(CO3)4 = 3 Mg+2 + Ca+2 + 4 CO3-2 + log_k -29.968 + delta_h -25.76 kcal -Greigite 118 - Fe3S4 + 4H+ = 2Fe+3 + Fe+2 + 4HS- - log_k -45.035 +Greigite 118 + Fe3S4 + 4 H+ = 2 Fe+3 + Fe+2 + 4 HS- + log_k -45.035 -FeS(ppt) 119 - FeS + H+ = Fe+2 + HS- - log_k -3.915 +FeS(ppt) 119 + FeS + H+ = Fe+2 + HS- + log_k -3.915 -Chlorite7A 125 - Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 +3H4SiO4 + 6H2O - log_k 71.752 +Chlorite7A 125 + Mg5Al2Si3O10(OH)8 + 16 H+ = 5 Mg+2 + 2 Al+3 + 3 H4SiO4 + 6 H2O + log_k 71.752 delta_h -155.261 kcal -Laumontite 128 - CaAl2Si4O12:4H2O + 8H2O = Ca+2 + 2Al(OH)4- + 4H4SiO4 - log_k -30.960 - delta_h 39.610 kcal +Laumontite 128 + CaAl2Si4O12:4H2O + 8 H2O = Ca+2 + 2 Al(OH)4- + 4 H4SiO4 + log_k -30.96 + delta_h 39.61 kcal -Jarosite(ss) 133 - (K0.77Na0.03H0.2)Fe3(SO4)2(OH)6 + 5.8H+ = 0.77K+ + 0.03Na+ + 3Fe+3 + 2SO4-2 + 6H2O - log_k -9.83 # WATEQ4F, Alpers and others, 1989 +Jarosite(ss) 133 + (K0.77Na0.03H0.2)Fe3(SO4)2(OH)6 + 5.8 H+ = 0.77 K+ + 0.03 Na+ + 3 Fe+3 + 2 SO4-2 + 6 H2O + log_k -9.83 # WATEQ4F, Alpers and others, 1989 -Mn2(SO4)3 134 - Mn2(SO4)3 = 2Mn+3 + 3SO4-2 - log_k -5.711 - delta_h -39.060 kcal +Mn2(SO4)3 134 + Mn2(SO4)3 = 2 Mn+3 + 3 SO4-2 + log_k -5.711 + delta_h -39.06 kcal -Al(OH)3(a) 140 - Al(OH)3 + 3H+ = Al+3 + 3H2O - log_k 10.8 +Al(OH)3(a) 140 + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 10.8 delta_h -26.5 kcal -Prehnite 141 - Ca2Al2Si3O10(OH)2 + 8H2O + 2H+ = 2Ca+2 + 2Al(OH)4- + 3H4SiO4 - log_k -11.695 - delta_h 10.390 kcal +Prehnite 141 + Ca2Al2Si3O10(OH)2 + 8 H2O + 2 H+ = 2 Ca+2 + 2 Al(OH)4- + 3 H4SiO4 + log_k -11.695 + delta_h 10.39 kcal -Strontianite 142 - SrCO3 = Sr+2 + CO3-2 - log_k -9.271 +Strontianite 142 + SrCO3 = Sr+2 + CO3-2 + log_k -9.271 delta_h -0.4 kcal - -analytical 155.0305 0.0 -7239.594 -56.58638 0.0 + -analytical 155.0305 0 -7239.594 -56.58638 0 -Celestite 143 - SrSO4 = Sr+2 + SO4-2 - log_k -6.63 +Celestite 143 + SrSO4 = Sr+2 + SO4-2 + log_k -6.63 delta_h -1.037 kcal - -analytical -14805.9622 -2.4660924 756968.533 5436.3588 -40553604. + -analytical -14805.9622 -2.4660924 756968.533 5436.3588 -40553604 -Barite 144 - BaSO4 = Ba+2 + SO4-2 - log_k -9.97 +Barite 144 + BaSO4 = Ba+2 + SO4-2 + log_k -9.97 delta_h 6.35 kcal - -analytical 136.035 0.0 -7680.41 -48.595 0.0 + -analytical 136.035 0 -7680.41 -48.595 0 -Witherite 145 - BaCO3 = Ba+2 + CO3-2 - log_k -8.562 +Witherite 145 + BaCO3 = Ba+2 + CO3-2 + log_k -8.562 delta_h 0.703 kcal - -analytical 607.642 0.121098 -20011.25 -236.4948 0.0 + -analytical 607.642 0.121098 -20011.25 -236.4948 0 -Strengite 146 - FePO4:2H2O = Fe+3 + PO4-3 + 2H2O - log_k -26.4 - delta_h -2.030 kcal +Strengite 146 + FePO4:2H2O = Fe+3 + PO4-3 + 2 H2O + log_k -26.4 + delta_h -2.03 kcal -Leonhardite 147 - Ca2Al4Si8O24:7H2O + 17H2O = 2Ca+2 + 4Al(OH)4- + 8H4SiO4 - log_k -69.756 - delta_h 90.070 kcal +Leonhardite 147 + Ca2Al4Si8O24:7H2O + 17 H2O = 2 Ca+2 + 4 Al(OH)4- + 8 H4SiO4 + log_k -69.756 + delta_h 90.07 kcal -Nesquehonite 149 - MgCO3:3H2O = Mg+2 + CO3-2 + 3H2O - log_k -5.621 +Nesquehonite 149 + MgCO3:3H2O = Mg+2 + CO3-2 + 3 H2O + log_k -5.621 delta_h -5.789 kcal -Artinite 150 - MgCO3:Mg(OH)2:3H2O + 2H+ = 2Mg+2 + CO3-2 + 5H2O - log_k 9.6 +Artinite 150 + MgCO3:Mg(OH)2:3H2O + 2 H+ = 2 Mg+2 + CO3-2 + 5 H2O + log_k 9.6 delta_h -28.742 kcal -Sepiolite(d) 153 - Mg2Si3O7.5OH:3H2O+0.5H2O+4H+=2Mg+2 +3H4SiO4 - log_k 18.66 +Sepiolite(d) 153 + Mg2Si3O7.5OH:3H2O + 0.5 H2O + 4 H+ = 2 Mg+2 + 3 H4SiO4 + log_k 18.66 -Diaspore 154 - AlOOH + 3H+ = Al+3 + 2H2O - log_k 6.879 +Diaspore 154 + AlOOH + 3 H+ = Al+3 + 2 H2O + log_k 6.879 delta_h -24.681 kcal -Wairakite 155 - CaAl2Si4O12:2H2O + 10H2O = Ca+2 + 2Al(OH)4- + 4H4SiO4 - log_k -26.708 - delta_h 26.140 kcal +Wairakite 155 + CaAl2Si4O12:2H2O + 10 H2O = Ca+2 + 2 Al(OH)4- + 4 H4SiO4 + log_k -26.708 + delta_h 26.14 kcal -Fe(OH)2.7Cl.3 181 - Fe(OH)2.7Cl0.3 + 2.7H+ = Fe+3 + 2.7H2O + 0.3 Cl- - log_k -3.040 +Fe(OH)2.7Cl.3 181 + Fe(OH)2.7Cl0.3 + 2.7 H+ = Fe+3 + 2.7 H2O + 0.3 Cl- + log_k -3.04 -MnSO4 182 - MnSO4 = Mn+2 + SO4-2 - log_k 2.669 - delta_h -15.480 kcal +MnSO4 182 + MnSO4 = Mn+2 + SO4-2 + log_k 2.669 + delta_h -15.48 kcal -Pyrolusite 183 - MnO2 + 4H+ + 2e- = Mn+2 + 2H2O - log_k 41.38 +Pyrolusite 183 + MnO2 + 4 H+ + 2 e- = Mn+2 + 2 H2O + log_k 41.38 delta_h -65.11 kcal -Birnessite 184 - MnO2 + 4H+ + 2e- = Mn+2 + 2H2O - log_k 43.601 +Birnessite 184 + MnO2 + 4 H+ + 2 e- = Mn+2 + 2 H2O + log_k 43.601 -Nsutite 185 - MnO2 + 4H+ + 2e- = Mn+2 + 2H2O - log_k 42.564 +Nsutite 185 + MnO2 + 4 H+ + 2 e- = Mn+2 + 2 H2O + log_k 42.564 -Bixbyite 186 - Mn2O3 + 6H+ = 2Mn+3 + 3H2O - log_k -0.611 +Bixbyite 186 + Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O + log_k -0.611 delta_h -15.245 kcal -Hausmannite 187 - Mn3O4 + 8H+ + 2e- = 3Mn+2 + 4H2O - log_k 61.03 +Hausmannite 187 + Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O + log_k 61.03 delta_h -100.64 kcal -Pyrochroite 188 - Mn(OH)2 + 2H+ = Mn+2 + 2H2O - log_k 15.2 +Pyrochroite 188 + Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O + log_k 15.2 -Manganite 189 - MnOOH + 3H+ + e- = Mn+2 + 2H2O - log_k 25.340 +Manganite 189 + MnOOH + 3 H+ + e- = Mn+2 + 2 H2O + log_k 25.34 -Rhodochrosite(d) 190 - MnCO3 = Mn+2 + CO3-2 - log_k -10.390 +Rhodochrosite(d) 190 + MnCO3 = Mn+2 + CO3-2 + log_k -10.39 -MnCl2:4H2O 191 - MnCl2:4H2O = Mn+2 + 2Cl- + 4H2O - log_k 2.710 - delta_h 17.380 kcal +MnCl2:4H2O 191 + MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O + log_k 2.71 + delta_h 17.38 kcal -MnS(Green) 192 - MnS + H+ = Mn+2 + HS- - log_k 3.8 - delta_h -5.790 kcal +MnS(Green) 192 + MnS + H+ = Mn+2 + HS- + log_k 3.8 + delta_h -5.79 kcal -Mn3(PO4)2 193 - Mn3(PO4)2 = 3Mn+2 + 2PO4-3 - log_k -23.827 - delta_h 2.120 kcal +Mn3(PO4)2 193 + Mn3(PO4)2 = 3 Mn+2 + 2 PO4-3 + log_k -23.827 + delta_h 2.12 kcal -MnHPO4 194 - MnHPO4 = Mn+2 + HPO4-2 - log_k -12.947 +MnHPO4 194 + MnHPO4 = Mn+2 + HPO4-2 + log_k -12.947 -Jarosite-Na 204 - NaFe3(SO4)2(OH)6 + 6H+ = Na+ + 3Fe+3 + 2SO4-2 + 6H2O - log_k -5.280 - delta_h -36.180 kcal +Jarosite-Na 204 + NaFe3(SO4)2(OH)6 + 6 H+ = Na+ + 3 Fe+3 + 2 SO4-2 + 6 H2O + log_k -5.28 + delta_h -36.18 kcal -Jarosite-K 205 - KFe3(SO4)2(OH)6 + 6H+ = K+ + 3Fe+3 + 2SO4-2 + 6H2O - log_k -9.21 +Jarosite-K 205 + KFe3(SO4)2(OH)6 + 6 H+ = K+ + 3 Fe+3 + 2 SO4-2 + 6 H2O + log_k -9.21 delta_h -31.28 kcal -CuMetal 223 - Cu = Cu+ + e- - log_k -8.760 - delta_h 17.130 kcal +CuMetal 223 + Cu = Cu+ + e- + log_k -8.76 + delta_h 17.13 kcal -Nantokite 224 - CuCl = Cu+ + Cl- - log_k -6.760 - delta_h 9.980 kcal +Nantokite 224 + CuCl = Cu+ + Cl- + log_k -6.76 + delta_h 9.98 kcal -CuF 225 - CuF = Cu+ + F- - log_k 7.080 - delta_h -12.370 kcal +CuF 225 + CuF = Cu+ + F- + log_k 7.08 + delta_h -12.37 kcal -Cuprite 226 - Cu2O + 2H+ = 2Cu+ + H2O - log_k -1.550 +Cuprite 226 + Cu2O + 2 H+ = 2 Cu+ + H2O + log_k -1.55 delta_h 6.245 kcal -Chalcocite 227 - Cu2S + H+ = 2Cu+ + HS- - log_k -34.619 - delta_h 49.350 kcal +Chalcocite 227 + Cu2S + H+ = 2 Cu+ + HS- + log_k -34.619 + delta_h 49.35 kcal -Cu2SO4 228 - Cu2SO4 = 2Cu+ + SO4-2 - log_k -1.950 - delta_h -4.560 kcal +Cu2SO4 228 + Cu2SO4 = 2 Cu+ + SO4-2 + log_k -1.95 + delta_h -4.56 kcal -CuprousFerrite 229 - CuFeO2 + 4H+ = Cu+ + Fe+3 + 2H2O - log_k -8.920 +CuprousFerrite 229 + CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O + log_k -8.92 delta_h -3.8 kcal -Melanothallite 230 - CuCl2 = Cu+2 + 2Cl- - log_k 3.730 - delta_h -12.320 kcal +Melanothallite 230 + CuCl2 = Cu+2 + 2 Cl- + log_k 3.73 + delta_h -12.32 kcal -CuCO3 231 - CuCO3 = Cu+2 + CO3-2 - log_k -9.630 +CuCO3 231 + CuCO3 = Cu+2 + CO3-2 + log_k -9.63 -CuF2 232 - CuF2 = Cu+2 + 2F- - log_k -0.620 - delta_h -13.320 kcal +CuF2 232 + CuF2 = Cu+2 + 2 F- + log_k -0.62 + delta_h -13.32 kcal -CuF2:2H2O 233 - CuF2:2H2O = Cu+2 + 2F- + 2H2O - log_k -4.550 - delta_h -3.650 kcal +CuF2:2H2O 233 + CuF2:2H2O = Cu+2 + 2 F- + 2 H2O + log_k -4.55 + delta_h -3.65 kcal -Cu(OH)2 234 - Cu(OH)2 + 2H+ = Cu+2 + 2H2O - log_k 8.640 - delta_h -15.250 kcal +Cu(OH)2 234 + Cu(OH)2 + 2 H+ = Cu+2 + 2 H2O + log_k 8.64 + delta_h -15.25 kcal -Malachite 235 - Cu2(OH)2CO3 + 3H+ = 2Cu+2 + 2H2O + HCO3- - log_k 5.150 - delta_h -19.760 kcal +Malachite 235 + Cu2(OH)2CO3 + 3 H+ = 2 Cu+2 + 2 H2O + HCO3- + log_k 5.15 + delta_h -19.76 kcal -Azurite 236 - Cu3(OH)2(CO3)2 + 4H+ = 3Cu+2 + 2H2O + 2HCO3- - log_k 3.750 - delta_h -30.870 kcal +Azurite 236 + Cu3(OH)2(CO3)2 + 4 H+ = 3 Cu+2 + 2 H2O + 2 HCO3- + log_k 3.75 + delta_h -30.87 kcal -Atacamite 237 - Cu2(OH)3Cl + 3H+ = 2Cu+2 + 3H2O + Cl- - log_k 7.340 - delta_h -18.690 kcal +Atacamite 237 + Cu2(OH)3Cl + 3 H+ = 2 Cu+2 + 3 H2O + Cl- + log_k 7.34 + delta_h -18.69 kcal -Cu2(OH)3NO3 238 - Cu2(OH)3NO3 + 3H+ = 2Cu+2 + 3H2O + NO3- - log_k 9.240 - delta_h -17.350 kcal +Cu2(OH)3NO3 238 + Cu2(OH)3NO3 + 3 H+ = 2 Cu+2 + 3 H2O + NO3- + log_k 9.24 + delta_h -17.35 kcal -Antlerite 239 - Cu3(OH)4SO4 + 4H+ = 3Cu+2 + 4H2O + SO4-2 - log_k 8.290 +Antlerite 239 + Cu3(OH)4SO4 + 4 H+ = 3 Cu+2 + 4 H2O + SO4-2 + log_k 8.29 -Brochantite 240 - Cu4(OH)6SO4 + 6H+ = 4Cu+2 + 6H2O + SO4-2 - log_k 15.340 +Brochantite 240 + Cu4(OH)6SO4 + 6 H+ = 4 Cu+2 + 6 H2O + SO4-2 + log_k 15.34 -Langite 241 - Cu4(OH)6SO4:H2O + 6H+ = 4Cu+2 + 7H2O + SO4-2 - log_k 16.790 - delta_h -39.610 kcal +Langite 241 + Cu4(OH)6SO4:H2O + 6 H+ = 4 Cu+2 + 7 H2O + SO4-2 + log_k 16.79 + delta_h -39.61 kcal -Tenorite 242 - CuO + 2H+ = Cu+2 + H2O - log_k 7.620 - delta_h -15.240 kcal +Tenorite 242 + CuO + 2 H+ = Cu+2 + H2O + log_k 7.62 + delta_h -15.24 kcal -CuOCuSO4 243 - CuO:CuSO4 + 2H+ = 2Cu+2 + H2O + SO4-2 - log_k 11.530 +CuOCuSO4 243 + CuO:CuSO4 + 2 H+ = 2 Cu+2 + H2O + SO4-2 + log_k 11.53 delta_h -35.575 kcal -Cu3(PO4)2 244 - Cu3(PO4)2 = 3Cu+2 + 2PO4-3 - log_k -36.850 +Cu3(PO4)2 244 + Cu3(PO4)2 = 3 Cu+2 + 2 PO4-3 + log_k -36.85 -Cu3(PO4)2:3H2O 245 - Cu3(PO4)2:3H2O = 3Cu+2 + 2PO4-3 + 3H2O - log_k -35.120 +Cu3(PO4)2:3H2O 245 + Cu3(PO4)2:3H2O = 3 Cu+2 + 2 PO4-3 + 3 H2O + log_k -35.12 -Covellite 246 - CuS + H+ = Cu+2 + HS- - log_k -22.270 - delta_h 24.010 kcal +Covellite 246 + CuS + H+ = Cu+2 + HS- + log_k -22.27 + delta_h 24.01 kcal -CuSO4 247 - CuSO4 = Cu+2 + SO4-2 - log_k 3.010 - delta_h -18.140 kcal +CuSO4 247 + CuSO4 = Cu+2 + SO4-2 + log_k 3.01 + delta_h -18.14 kcal -Chalcanthite 248 - CuSO4:5H2O = Cu+2 + SO4-2 + 5H2O - log_k -2.640 - delta_h 1.440 kcal +Chalcanthite 248 + CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O + log_k -2.64 + delta_h 1.44 kcal -CupricFerrite 249 - CuFe2O4 + 8H+ = Cu+2 + 2Fe+3 + 4H2O - log_k 5.880 - delta_h -38.690 kcal +CupricFerrite 249 + CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O + log_k 5.88 + delta_h -38.69 kcal -Chalcopyrite 250 - CuFeS2 + 2H+ = Cu+2 + Fe+2 + 2HS- - log_k -35.270 - delta_h 35.480 kcal +Chalcopyrite 250 + CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS- + log_k -35.27 + delta_h 35.48 kcal -ZnMetal 265 - Zn = Zn+2 + 2e- - log_k 25.757 - delta_h -36.780 kcal +ZnMetal 265 + Zn = Zn+2 + 2 e- + log_k 25.757 + delta_h -36.78 kcal -Zn(BO2)2 266 - Zn(BO2)2 + 2H2O + 2H+ = Zn+2 + 2H3BO3 - log_k 8.290 +Zn(BO2)2 266 + Zn(BO2)2 + 2 H2O + 2 H+ = Zn+2 + 2 H3BO3 + log_k 8.29 -ZnCl2 267 - ZnCl2 = Zn+2 + 2Cl- - log_k 7.030 - delta_h -17.480 kcal +ZnCl2 267 + ZnCl2 = Zn+2 + 2 Cl- + log_k 7.03 + delta_h -17.48 kcal -Smithsonite 268 - ZnCO3 = Zn+2 + CO3-2 - log_k -10.0 +Smithsonite 268 + ZnCO3 = Zn+2 + CO3-2 + log_k -10 delta_h -4.36 kcal -ZnCO3:H2O 269 - ZnCO3:H2O = Zn+2 + CO3-2 + H2O - log_k -10.260 +ZnCO3:H2O 269 + ZnCO3:H2O = Zn+2 + CO3-2 + H2O + log_k -10.26 -ZnF2 270 - ZnF2 = Zn+2 + 2F- - log_k -1.520 - delta_h -13.080 kcal +ZnF2 270 + ZnF2 = Zn+2 + 2 F- + log_k -1.52 + delta_h -13.08 kcal -Zn(OH)2-a 271 - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 12.450 +Zn(OH)2-a 271 + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 12.45 -Zn(OH)2-c 272 - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 12.2 +Zn(OH)2-c 272 + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 12.2 -Zn(OH)2-b 273 - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 11.750 +Zn(OH)2-b 273 + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.75 -Zn(OH)2-g 274 - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 11.710 +Zn(OH)2-g 274 + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.71 -Zn(OH)2-e 275 - Zn(OH)2 + 2H+ = Zn+2 + 2H2O - log_k 11.5 +Zn(OH)2-e 275 + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.5 -Zn2(OH)3Cl 276 - Zn2(OH)3Cl + 3H+= 2Zn+2 + 3H2O + Cl- - log_k 15.2 +Zn2(OH)3Cl 276 + Zn2(OH)3Cl + 3 H+ = 2 Zn+2 + 3 H2O + Cl- + log_k 15.2 -Zn5(OH)8Cl2 277 - Zn5(OH)8Cl2 + 8H+ = 5Zn+2 + 8H2O + 2Cl- - log_k 38.5 +Zn5(OH)8Cl2 277 + Zn5(OH)8Cl2 + 8 H+ = 5 Zn+2 + 8 H2O + 2 Cl- + log_k 38.5 -Zn2(OH)2SO4 278 - Zn2(OH)2SO4 + 2H+ = 2Zn+2 + 2H2O + SO4-2 - log_k 7.5 +Zn2(OH)2SO4 278 + Zn2(OH)2SO4 + 2 H+ = 2 Zn+2 + 2 H2O + SO4-2 + log_k 7.5 -Zn4(OH)6SO4 279 - Zn4(OH)6SO4 + 6H+ = 4Zn+2 + 6H2O + SO4-2 - log_k 28.4 +Zn4(OH)6SO4 279 + Zn4(OH)6SO4 + 6 H+ = 4 Zn+2 + 6 H2O + SO4-2 + log_k 28.4 -Zn(NO3)2:6H2O 280 - Zn(NO3)2:6H2O = Zn+2 + 2NO3- + 6H2O - log_k 3.440 - delta_h 5.510 kcal +Zn(NO3)2:6H2O 280 + Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O + log_k 3.44 + delta_h 5.51 kcal -ZnO(a) 281 - ZnO + 2H+ = Zn+2 + H2O - log_k 11.310 +ZnO(a) 281 + ZnO + 2 H+ = Zn+2 + H2O + log_k 11.31 -Zincite(c) 282 - ZnO + 2H+ = Zn+2 + H2O - log_k 11.140 - delta_h -21.860 kcal +Zincite(c) 282 + ZnO + 2 H+ = Zn+2 + H2O + log_k 11.14 + delta_h -21.86 kcal -Zn3O(SO4)2 283 - ZnO:2ZnSO4 + 2H+ = 3Zn+2 + 2SO4-2 + H2O - log_k 19.020 - delta_h -62.0 kcal +Zn3O(SO4)2 283 + ZnO:2ZnSO4 + 2 H+ = 3 Zn+2 + 2 SO4-2 + H2O + log_k 19.02 + delta_h -62 kcal -Zn3(PO4)2:4w 284 - Zn3(PO4)2:4H2O = 3Zn+2 + 2PO4-3 + 4H2O - log_k -32.040 +Zn3(PO4)2:4w 284 + Zn3(PO4)2:4H2O = 3 Zn+2 + 2 PO4-3 + 4 H2O + log_k -32.04 -ZnS(a) 285 - ZnS + H+ = Zn+2 + HS- - log_k -9.052 - delta_h 3.670 kcal +ZnS(a) 285 + ZnS + H+ = Zn+2 + HS- + log_k -9.052 + delta_h 3.67 kcal -Sphalerite 286 - ZnS + H+ = Zn+2 + HS- - log_k -11.618 +Sphalerite 286 + ZnS + H+ = Zn+2 + HS- + log_k -11.618 delta_h 8.25 kcal -Wurtzite 287 - ZnS + H+ = Zn+2 + HS- - log_k -9.682 - delta_h 5.060 kcal +Wurtzite 287 + ZnS + H+ = Zn+2 + HS- + log_k -9.682 + delta_h 5.06 kcal -ZnSiO3 288 - ZnSiO3 + 2H+ + H2O = Zn+2 + H4SiO4 - log_k 2.930 - delta_h -18.270 kcal +ZnSiO3 288 + ZnSiO3 + 2 H+ + H2O = Zn+2 + H4SiO4 + log_k 2.93 + delta_h -18.27 kcal -Willemite 289 - Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4 - log_k 15.33 +Willemite 289 + Zn2SiO4 + 4 H+ = 2 Zn+2 + H4SiO4 + log_k 15.33 delta_h -33.37 kcal -Zincosite 290 - ZnSO4 = Zn+2 + SO4-2 - log_k 3.010 +Zincosite 290 + ZnSO4 = Zn+2 + SO4-2 + log_k 3.01 delta_h -19.2 kcal -ZnSO4:H2O 291 - ZnSO4:H2O = Zn+2 + SO4-2 + H2O - log_k -0.570 - delta_h -10.640 kcal +ZnSO4:H2O 291 + ZnSO4:H2O = Zn+2 + SO4-2 + H2O + log_k -0.57 + delta_h -10.64 kcal -Bianchite 292 - ZnSO4:6H2O = Zn+2 + SO4-2 + 6H2O - log_k -1.765 - delta_h -0.160 kcal +Bianchite 292 + ZnSO4:6H2O = Zn+2 + SO4-2 + 6 H2O + log_k -1.765 + delta_h -0.16 kcal -Goslarite 293 - ZnSO4:7H2O = Zn+2 + SO4-2 + 7H2O - log_k -1.960 +Goslarite 293 + ZnSO4:7H2O = Zn+2 + SO4-2 + 7 H2O + log_k -1.96 delta_h 3.3 kcal -CdMetal 312 - Cd = Cd+2 + 2e- - log_k 13.490 - delta_h -18.0 kcal +CdMetal 312 + Cd = Cd+2 + 2 e- + log_k 13.49 + delta_h -18 kcal -Cd(gamma) 313 - Cd = Cd+2 + 2e- - log_k 13.590 - delta_h -18.140 kcal +Cd(gamma) 313 + Cd = Cd+2 + 2 e- + log_k 13.59 + delta_h -18.14 kcal -Cd(BO2)2 314 - Cd(BO2)2 + 2H2O + 2H+ = Cd+2 + 2H3BO3 - log_k 9.840 +Cd(BO2)2 314 + Cd(BO2)2 + 2 H2O + 2 H+ = Cd+2 + 2 H3BO3 + log_k 9.84 -Otavite 315 - CdCO3 = Cd+2 + CO3-2 - log_k -12.1 +Otavite 315 + CdCO3 = Cd+2 + CO3-2 + log_k -12.1 delta_h -0.019 kcal -CdCl2 316 - CdCl2 = Cd+2 + 2Cl- - log_k -0.68 +CdCl2 316 + CdCl2 = Cd+2 + 2 Cl- + log_k -0.68 delta_h -4.47 kcal -CdCl2:H2O 317 - CdCl2:H2O = Cd+2 + 2Cl- + H2O - log_k -1.71 +CdCl2:H2O 317 + CdCl2:H2O = Cd+2 + 2 Cl- + H2O + log_k -1.71 delta_h -1.82 kcal -CdCl2:2.5H2O 318 - CdCl2:2.5H2O = Cd+2 + 2Cl- + 2.5H2O - log_k -1.940 - delta_h 1.710 kcal +CdCl2:2.5H2O 318 + CdCl2:2.5H2O = Cd+2 + 2 Cl- + 2.5 H2O + log_k -1.94 + delta_h 1.71 kcal -CdF2 319 - CdF2 = Cd+2 + 2F- - log_k -2.980 - delta_h -9.720 kcal +CdF2 319 + CdF2 = Cd+2 + 2 F- + log_k -2.98 + delta_h -9.72 kcal -Cd(OH)2(a) 320 - Cd(OH)2 + 2H+ = Cd+2 + 2H2O - log_k 13.730 - delta_h -20.770 kcal +Cd(OH)2(a) 320 + Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O + log_k 13.73 + delta_h -20.77 kcal -Cd(OH)2 321 - Cd(OH)2 + 2H+ = Cd+2 + 2H2O - log_k 13.65 +Cd(OH)2 321 + Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O + log_k 13.65 -CdOHCl 322 - CdOHCl + H+ = Cd+2 + H2O + Cl- - log_k 3.520 +CdOHCl 322 + CdOHCl + H+ = Cd+2 + H2O + Cl- + log_k 3.52 delta_h -7.407 kcal -Cd3(OH)4SO4 323 - Cd3(OH)4SO4 + 4H+ = 3Cd+2 + 4H2O + SO4-2 - log_k 22.560 +Cd3(OH)4SO4 323 + Cd3(OH)4SO4 + 4 H+ = 3 Cd+2 + 4 H2O + SO4-2 + log_k 22.56 -Cd3(OH)2(SO4)2 324 - Cd3(OH)2(SO4)2 + 2H+ = 3Cd+2 + 2H2O + 2SO4-2 - log_k 6.710 +Cd3(OH)2(SO4)2 324 + Cd3(OH)2(SO4)2 + 2 H+ = 3 Cd+2 + 2 H2O + 2 SO4-2 + log_k 6.71 -Cd4(OH)6SO4 325 - Cd4(OH)6SO4 + 6H+ = 4Cd+2 + 6H2O + SO4-2 - log_k 28.4 +Cd4(OH)6SO4 325 + Cd4(OH)6SO4 + 6 H+ = 4 Cd+2 + 6 H2O + SO4-2 + log_k 28.4 -Monteponite 326 - CdO + 2H+ = Cd+2 + H2O - log_k 13.770 - delta_h -24.760 kcal +Monteponite 326 + CdO + 2 H+ = Cd+2 + H2O + log_k 13.77 + delta_h -24.76 kcal -Cd3(PO4)2 327 - Cd3(PO4)2 = 3Cd+2 + 2PO4-3 - log_k -32.6 +Cd3(PO4)2 327 + Cd3(PO4)2 = 3 Cd+2 + 2 PO4-3 + log_k -32.6 -CdSiO3 328 - CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4 - log_k 9.06 +CdSiO3 328 + CdSiO3 + H2O + 2 H+ = Cd+2 + H4SiO4 + log_k 9.06 delta_h -16.63 kcal -CdSO4 329 - CdSO4 = Cd+2 + SO4-2 - log_k -0.1 +CdSO4 329 + CdSO4 = Cd+2 + SO4-2 + log_k -0.1 delta_h -14.74 kcal -CdSO4:H2O 330 - CdSO4:H2O = Cd+2 + SO4-2 + H2O - log_k -1.657 - delta_h -7.520 kcal +CdSO4:H2O 330 + CdSO4:H2O = Cd+2 + SO4-2 + H2O + log_k -1.657 + delta_h -7.52 kcal -CdSO4:2.7H2O 331 - CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67H2O - log_k -1.873 +CdSO4:2.7H2O 331 + CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67 H2O + log_k -1.873 delta_h -4.3 kcal -Greenockite 332 - CdS + H+ = Cd+2 + HS- - log_k -15.930 - delta_h 16.360 kcal +Greenockite 332 + CdS + H+ = Cd+2 + HS- + log_k -15.93 + delta_h 16.36 kcal -JarositeH 337 - (H3O)Fe3(SO4)2(OH)6 + 5H+ = 3Fe+3 + 2SO4-2 + 7H2O - log_k -5.390 - delta_h -55.150 kcal +JarositeH 337 + (H3O)Fe3(SO4)2(OH)6 + 5 H+ = 3 Fe+3 + 2 SO4-2 + 7 H2O + log_k -5.39 + delta_h -55.15 kcal -AlumK 338 - KAl(SO4)2:12H2O = K+ + Al+3 + 2SO4-2 + 12H2O - log_k -5.170 - delta_h 7.220 kcal +AlumK 338 + KAl(SO4)2:12H2O = K+ + Al+3 + 2 SO4-2 + 12 H2O + log_k -5.17 + delta_h 7.22 kcal -Melanterite 339 - FeSO4:7H2O = Fe+2 + SO4-2 + 7H2O - log_k -2.209 +Melanterite 339 + FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O + log_k -2.209 delta_h 4.91 kcal - -analytical 1.447 -0.004153 0.0 0.0 -214949.0 + -analytical 1.447 -0.004153 0 0 -214949 -Epsomite 340 - MgSO4:7H2O = Mg+2 + SO4-2 + 7H2O - log_k -2.140 - delta_h 2.820 kcal +Epsomite 340 + MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O + log_k -2.14 + delta_h 2.82 kcal -PbMetal 360 - Pb = Pb+2 + 2e- - log_k 4.270 +PbMetal 360 + Pb = Pb+2 + 2 e- + log_k 4.27 delta_h 0.4 kcal -Pb(BO2)2 361 - Pb(BO2)2 + 2H2O + 2H+ = Pb+2 + 2H3BO3 - log_k 7.610 +Pb(BO2)2 361 + Pb(BO2)2 + 2 H2O + 2 H+ = Pb+2 + 2 H3BO3 + log_k 7.61 delta_h -5.8 kcal -Cotunnite 362 - PbCl2 = Pb+2 + 2Cl- - log_k -4.770 +Cotunnite 362 + PbCl2 = Pb+2 + 2 Cl- + log_k -4.77 delta_h 5.6 kcal -Matlockite 363 - PbClF = Pb+2 + Cl- + F- - log_k -9.430 - delta_h 7.950 kcal +Matlockite 363 + PbClF = Pb+2 + Cl- + F- + log_k -9.43 + delta_h 7.95 kcal -Phosgenite 364 - PbCl2:PbCO3 = 2Pb+2 + 2Cl- + CO3-2 - log_k -19.810 +Phosgenite 364 + PbCl2:PbCO3 = 2 Pb+2 + 2 Cl- + CO3-2 + log_k -19.81 -Cerussite 365 - PbCO3 = Pb+2 + CO3-2 - log_k -13.13 +Cerussite 365 + PbCO3 = Pb+2 + CO3-2 + log_k -13.13 delta_h 4.86 kcal -PbF2 366 - PbF2 = Pb+2 + 2F- - log_k -7.440 +PbF2 366 + PbF2 = Pb+2 + 2 F- + log_k -7.44 delta_h -0.7 kcal -Massicot 367 - PbO + 2H+ = Pb+2 + H2O - log_k 12.910 - delta_h -16.780 kcal +Massicot 367 + PbO + 2 H+ = Pb+2 + H2O + log_k 12.91 + delta_h -16.78 kcal -Litharge 368 - PbO + 2H+ = Pb+2 + H2O - log_k 12.720 - delta_h -16.380 kcal +Litharge 368 + PbO + 2 H+ = Pb+2 + H2O + log_k 12.72 + delta_h -16.38 kcal -PbO:0.3H2O 369 - PbO:0.33H2O + 2H+ = Pb+2 + 1.33H2O - log_k 12.980 +PbO:0.3H2O 369 + PbO:0.33H2O + 2 H+ = Pb+2 + 1.33 H2O + log_k 12.98 -Pb2OCO3 370 - PbO:PbCO3 + 2H+ = 2Pb+2 + CO3-2 + H2O - log_k -0.5 - delta_h -11.460 kcal +Pb2OCO3 370 + PbO:PbCO3 + 2 H+ = 2 Pb+2 + CO3-2 + H2O + log_k -0.5 + delta_h -11.46 kcal -Larnakite 371 - PbO:PbSO4 + 2H+ = 2Pb+2 + SO4-2 + H2O - log_k -0.280 - delta_h -6.440 kcal +Larnakite 371 + PbO:PbSO4 + 2 H+ = 2 Pb+2 + SO4-2 + H2O + log_k -0.28 + delta_h -6.44 kcal -Pb3O2SO4 372 - PbSO4:2PbO + 4H+ = 3Pb+2 + SO4-2 + 2H2O - log_k 10.4 - delta_h -20.750 kcal +Pb3O2SO4 372 + PbSO4:2PbO + 4 H+ = 3 Pb+2 + SO4-2 + 2 H2O + log_k 10.4 + delta_h -20.75 kcal -Pb4O3SO4 373 - PbSO4:3PbO + 6H+ = 4Pb+2 + SO4-2 + 3H2O - log_k 22.1 - delta_h -35.070 kcal +Pb4O3SO4 373 + PbSO4:3PbO + 6 H+ = 4 Pb+2 + SO4-2 + 3 H2O + log_k 22.1 + delta_h -35.07 kcal -PbHPO4 374 - PbHPO4 = Pb+2 + HPO4-2 - log_k -11.460 - delta_h 7.040 kcal +PbHPO4 374 + PbHPO4 = Pb+2 + HPO4-2 + log_k -11.46 + delta_h 7.04 kcal -Pb3(PO4)2 375 - Pb3(PO4)2 + 2H+ = 3Pb+2 + 2HPO4-2 - log_k -19.670 - delta_h -1.670 kcal +Pb3(PO4)2 375 + Pb3(PO4)2 + 2 H+ = 3 Pb+2 + 2 HPO4-2 + log_k -19.67 + delta_h -1.67 kcal -Clpyromorphite 376 - Pb5(PO4)3Cl = 5Pb+2 + 3PO4-3 + Cl- - log_k -84.430 +Clpyromorphite 376 + Pb5(PO4)3Cl = 5 Pb+2 + 3 PO4-3 + Cl- + log_k -84.43 -Hxypyromorphite 377 - Pb5(PO4)3OH + H+ = 5Pb+2 + 3PO4-3 + H2O - log_k -62.790 +Hxypyromorphite 377 + Pb5(PO4)3OH + H+ = 5 Pb+2 + 3 PO4-3 + H2O + log_k -62.79 -Pb3O2CO3 378 - PbCO3:2PbO + 4H+ = 3Pb+2 + CO3-2 + 2H2O - log_k 11.020 - delta_h -26.430 kcal +Pb3O2CO3 378 + PbCO3:2PbO + 4 H+ = 3 Pb+2 + CO3-2 + 2 H2O + log_k 11.02 + delta_h -26.43 kcal -Plumbogummite 379 - PbAl3(PO4)2(OH)5:H2O + 5H+ = Pb+2 + 3Al+3 + 2PO4-3 + 6H2O - log_k -32.790 +Plumbogummite 379 + PbAl3(PO4)2(OH)5:H2O + 5 H+ = Pb+2 + 3 Al+3 + 2 PO4-3 + 6 H2O + log_k -32.79 -Hinsdalite 380 - PbAl3PO4SO4(OH)6 + 6H+ = Pb+2 + 3Al+3 + PO4-3 + SO4-2 + 6H2O - log_k -2.5 +Hinsdalite 380 + PbAl3PO4SO4(OH)6 + 6 H+ = Pb+2 + 3 Al+3 + PO4-3 + SO4-2 + 6 H2O + log_k -2.5 -Tsumebite 381 - Pb2CuPO4(OH)3:3H2O + 3H+ = 2Pb+2 + Cu+2 + PO4-3 + 6H2O - log_k -9.790 +Tsumebite 381 + Pb2CuPO4(OH)3:3H2O + 3 H+ = 2 Pb+2 + Cu+2 + PO4-3 + 6 H2O + log_k -9.79 -PbSiO3 382 - PbSiO3 + H2O + 2H+ = Pb+2 + H4SiO4 - log_k 7.320 - delta_h -9.260 kcal +PbSiO3 382 + PbSiO3 + H2O + 2 H+ = Pb+2 + H4SiO4 + log_k 7.32 + delta_h -9.26 kcal -Pb2SiO4 383 - Pb2SiO4 + 4H+ = 2Pb+2 + H4SiO4 - log_k 19.760 - delta_h -26.0 kcal +Pb2SiO4 383 + Pb2SiO4 + 4 H+ = 2 Pb+2 + H4SiO4 + log_k 19.76 + delta_h -26 kcal -Anglesite 384 - PbSO4 = Pb+2 + SO4-2 - log_k -7.79 +Anglesite 384 + PbSO4 = Pb+2 + SO4-2 + log_k -7.79 delta_h 2.15 kcal -Galena 385 - PbS + H+ = Pb+2 + HS- - log_k -12.780 +Galena 385 + PbS + H+ = Pb+2 + HS- + log_k -12.78 delta_h 19.4 kcal -Plattnerite 386 - PbO2 + 4H+ + 2e- = Pb+2 + 2H2O - log_k 49.3 - delta_h -70.730 kcal +Plattnerite 386 + PbO2 + 4 H+ + 2 e- = Pb+2 + 2 H2O + log_k 49.3 + delta_h -70.73 kcal -Pb2O3 387 - Pb2O3 + 6H+ + 2e- = 2Pb+2 + 3H2O - log_k 61.040 +Pb2O3 387 + Pb2O3 + 6 H+ + 2 e- = 2 Pb+2 + 3 H2O + log_k 61.04 -Minium 388 - Pb3O4 + 8H+ + 2e- = 3Pb+2 + 4H2O - log_k 73.690 - delta_h -102.760 kcal +Minium 388 + Pb3O4 + 8 H+ + 2 e- = 3 Pb+2 + 4 H2O + log_k 73.69 + delta_h -102.76 kcal -Pb(OH)2 389 - Pb(OH)2 + 2H+ = Pb+2 + 2H2O - log_k 8.15 +Pb(OH)2 389 + Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O + log_k 8.15 delta_h -13.99 kcal -Laurionite 390 - PbOHCl + H+ = Pb+2 + Cl- + H2O - log_k 0.623 +Laurionite 390 + PbOHCl + H+ = Pb+2 + Cl- + H2O + log_k 0.623 -Pb2(OH)3Cl 391 - Pb2(OH)3Cl + 3H+ = 2Pb+2 + 3H2O + Cl- - log_k 8.793 +Pb2(OH)3Cl 391 + Pb2(OH)3Cl + 3 H+ = 2 Pb+2 + 3 H2O + Cl- + log_k 8.793 -Hydrocerussite 392 - Pb(OH)2:2PbCO3 + 2H+ = 3Pb+2 + 2CO3-2 + 2H2O - log_k -17.460 +Hydrocerussite 392 + Pb(OH)2:2PbCO3 + 2 H+ = 3 Pb+2 + 2 CO3-2 + 2 H2O + log_k -17.46 -Pb2O(OH)2 393 - PbO:Pb(OH)2 + 4H+ = 2Pb+2 + 3H2O - log_k 26.2 +Pb2O(OH)2 393 + PbO:Pb(OH)2 + 4 H+ = 2 Pb+2 + 3 H2O + log_k 26.2 -Pb4(OH)6SO4 394 - Pb4(OH)6SO4 + 6H+ = 4Pb+2 + SO4-2 + 6H2O - log_k 21.1 +Pb4(OH)6SO4 394 + Pb4(OH)6SO4 + 6 H+ = 4 Pb+2 + SO4-2 + 6 H2O + log_k 21.1 -SiO2(a) 395 - SiO2 + 2H2O = H4SiO4 - log_k -2.71 +SiO2(a) 395 + SiO2 + 2 H2O = H4SiO4 + log_k -2.71 delta_h 3.34 kcal - -analytical -0.26 0.0 -731.0 0.0 0.0 + -analytical -0.26 0 -731 0 0 -FCO3Apatite 396 - Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316Ca+2 + 0.36Na+ + 0.144Mg+2 + 4.8PO4-3 + 1.2CO3-2 + 2.48F- - log_k -114.4 - delta_h 39.390 kcal +FCO3Apatite 396 + Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316 Ca+2 + 0.36 Na+ + 0.144 Mg+2 + 4.8 PO4-3 + 1.2 CO3-2 + 2.48 F- + log_k -114.4 + delta_h 39.39 kcal -BaF2 398 - BaF2 = Ba+2 + 2F- - log_k -5.760 - delta_h 1.0 kcal +BaF2 398 + BaF2 = Ba+2 + 2 F- + log_k -5.76 + delta_h 1 kcal -SrF2 399 - SrF2 = Sr+2 + 2F- - log_k -8.540 - delta_h 1.250 kcal +SrF2 399 + SrF2 = Sr+2 + 2 F- + log_k -8.54 + delta_h 1.25 kcal -Dolomite 401 - CaMg(CO3)2 = Ca+2 + Mg+2 + 2CO3-2 - log_k -17.09 +Dolomite 401 + CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + log_k -17.09 delta_h -9.436 kcal -Sulfur 402 - S + 2e- = S-2 - log_k -15.026 +Sulfur 402 + S + 2 e- = S-2 + log_k -15.026 delta_h 7.9 kcal -NiCO3 410 - NiCO3 = Ni+2 + CO3-2 - log_k -6.840 - delta_h -9.940 kcal +NiCO3 410 + NiCO3 = Ni+2 + CO3-2 + log_k -6.84 + delta_h -9.94 kcal -Ni(OH)2 411 - Ni(OH)2 + 2H+ = Ni+2 + 2H2O - log_k 10.8 - delta_h 30.450 kcal +Ni(OH)2 411 + Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O + log_k 10.8 + delta_h 30.45 kcal -Ni4(OH)6SO4 412 - Ni4(OH)6SO4 + 6H+ = 4Ni+2 + SO4-2 + 6H2O - log_k 32.0 +Ni4(OH)6SO4 412 + Ni4(OH)6SO4 + 6 H+ = 4 Ni+2 + SO4-2 + 6 H2O + log_k 32 -Bunsenite 413 - NiO + 2H+ = Ni+2 + H2O - log_k 12.450 - delta_h -23.920 kcal +Bunsenite 413 + NiO + 2 H+ = Ni+2 + H2O + log_k 12.45 + delta_h -23.92 kcal -Ni3(PO4)2 414 - Ni3(PO4)2 = 3Ni+2 + 2PO4-3 - log_k -31.3 +Ni3(PO4)2 414 + Ni3(PO4)2 = 3 Ni+2 + 2 PO4-3 + log_k -31.3 -Millerite 415 - NiS + H+ = Ni+2 + HS- - log_k -8.042 +Millerite 415 + NiS + H+ = Ni+2 + HS- + log_k -8.042 delta_h 2.5 kcal -Retgersite 416 - NiSO4:6H2O = Ni+2 + SO4-2 + 6H2O - log_k -2.040 +Retgersite 416 + NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O + log_k -2.04 delta_h 1.1 kcal -Morenosite 417 - NiSO4:7H2O = Ni+2 + SO4-2 + 7H2O - log_k -2.360 - delta_h 2.940 kcal +Morenosite 417 + NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O + log_k -2.36 + delta_h 2.94 kcal -Ni2SiO4 418 - Ni2SiO4 + 4H+ = 2Ni+2 + H4SiO4 - log_k 14.540 - delta_h -33.360 kcal +Ni2SiO4 418 + Ni2SiO4 + 4 H+ = 2 Ni+2 + H4SiO4 + log_k 14.54 + delta_h -33.36 kcal -Fe3(OH)8 419 - Fe3(OH)8 + 8H+ = 2Fe+3 + Fe+2 + 8H2O - log_k 20.222 +Fe3(OH)8 419 + Fe3(OH)8 + 8 H+ = 2 Fe+3 + Fe+2 + 8 H2O + log_k 20.222 -Dioptase 420 - CuSiO3:H2O + 2H+ = Cu+2 + H4SiO4 - log_k 6.5 - delta_h -8.960 kcal +Dioptase 420 + CuSiO3:H2O + 2 H+ = Cu+2 + H4SiO4 + log_k 6.5 + delta_h -8.96 kcal -AgMetal 437 - Ag = Ag+ + e- - log_k -13.510 +AgMetal 437 + Ag = Ag+ + e- + log_k -13.51 delta_h 25.234 kcal -Bromyrite 438 - AgBr = Ag+ + Br- - log_k -12.270 - delta_h 20.170 kcal +Bromyrite 438 + AgBr = Ag+ + Br- + log_k -12.27 + delta_h 20.17 kcal -Cerargyrite 439 - AgCl = Ag+ + Cl- - log_k -9.750 +Cerargyrite 439 + AgCl = Ag+ + Cl- + log_k -9.75 delta_h 15.652 kcal -Ag2CO3 440 - Ag2CO3 = 2Ag+ + CO3-2 - log_k -11.070 - delta_h 9.530 kcal +Ag2CO3 440 + Ag2CO3 = 2 Ag+ + CO3-2 + log_k -11.07 + delta_h 9.53 kcal -AgF:4H2O 441 - AgF:4H2O = Ag+ + F- + 4H2O - log_k 0.550 - delta_h 4.270 kcal +AgF:4H2O 441 + AgF:4H2O = Ag+ + F- + 4 H2O + log_k 0.55 + delta_h 4.27 kcal -Iodyrite 442 - AgI = Ag+ + I- - log_k -16.070 - delta_h 26.820 kcal +Iodyrite 442 + AgI = Ag+ + I- + log_k -16.07 + delta_h 26.82 kcal -Ag2O 443 - Ag2O + 2H+ = 2Ag+ + H2O - log_k 12.580 - delta_h -10.430 kcal +Ag2O 443 + Ag2O + 2 H+ = 2 Ag+ + H2O + log_k 12.58 + delta_h -10.43 kcal -Ag3PO4 444 - Ag3PO4 = 3Ag+ + PO4-3 - log_k -17.550 +Ag3PO4 444 + Ag3PO4 = 3 Ag+ + PO4-3 + log_k -17.55 -Acanthite 445 - Ag2S + H+ = 2Ag+ + HS- - log_k -36.050 +Acanthite 445 + Ag2S + H+ = 2 Ag+ + HS- + log_k -36.05 delta_h 53.3 kcal -Ag2SO4 446 - Ag2SO4 = 2Ag+ + SO4-2 - log_k -4.920 - delta_h 4.250 kcal +Ag2SO4 446 + Ag2SO4 = 2 Ag+ + SO4-2 + log_k -4.92 + delta_h 4.25 kcal -CuBr 459 - CuBr = Cu+ + Br- - log_k -8.210 - delta_h 13.080 kcal +CuBr 459 + CuBr = Cu+ + Br- + log_k -8.21 + delta_h 13.08 kcal -CuI 460 - CuI = Cu+ + I- - log_k -11.890 - delta_h 20.140 kcal +CuI 460 + CuI = Cu+ + I- + log_k -11.89 + delta_h 20.14 kcal -ZnBr2:2H2O 461 - ZnBr2:2H2O = Zn+2 + 2Br- + 2H2O - log_k 5.210 - delta_h -7.510 kcal +ZnBr2:2H2O 461 + ZnBr2:2H2O = Zn+2 + 2 Br- + 2 H2O + log_k 5.21 + delta_h -7.51 kcal -ZnI2 462 - ZnI2 = Zn+2 + 2I- - log_k 7.230 - delta_h -13.440 kcal +ZnI2 462 + ZnI2 = Zn+2 + 2 I- + log_k 7.23 + delta_h -13.44 kcal -CdBr2:4H2O 463 - CdBr2:4H2O = Cd+2 + 2Br- + 4H2O - log_k -2.420 - delta_h 7.230 kcal +CdBr2:4H2O 463 + CdBr2:4H2O = Cd+2 + 2 Br- + 4 H2O + log_k -2.42 + delta_h 7.23 kcal -CdI2 464 - CdI2 = Cd+2 + 2I- - log_k -3.610 - delta_h 4.080 kcal +CdI2 464 + CdI2 = Cd+2 + 2 I- + log_k -3.61 + delta_h 4.08 kcal -PbBr2 465 - PbBr2 = Pb+2 + 2Br- - log_k -5.180 +PbBr2 465 + PbBr2 = Pb+2 + 2 Br- + log_k -5.18 delta_h 8.1 kcal -PbBrF 466 - PbBrF = Pb+2 + Br- + F- - log_k -8.490 +PbBrF 466 + PbBrF = Pb+2 + Br- + F- + log_k -8.49 -PbI2 467 - PbI2 = Pb+2 + 2I- - log_k -8.070 - delta_h 15.160 kcal +PbI2 467 + PbI2 = Pb+2 + 2 I- + log_k -8.07 + delta_h 15.16 kcal -Jurbanite 471 - AlOHSO4 + H+ = Al+3 + SO4-2 + H2O - log_k -3.230 +Jurbanite 471 + AlOHSO4 + H+ = Al+3 + SO4-2 + H2O + log_k -3.23 -Basaluminite 472 - Al4(OH)10SO4 + 10H+ = 4Al+3 + SO4-2 + 10H2O - log_k 22.7 +Basaluminite 472 + Al4(OH)10SO4 + 10 H+ = 4 Al+3 + SO4-2 + 10 H2O + log_k 22.7 -As_native 557 - As + 3H2O = H3AsO3 + 3H+ + 3e- - log_k -12.532 - delta_h 115.131 kJ +As_native 557 + As + 3 H2O = H3AsO3 + 3 H+ + 3 e- + log_k -12.532 + delta_h 115.131 kJ -As2O5(cr) 488 - As2O5 + 3H2O = 2H3AsO4 - log_k 8.228 - delta_h -31.619 kJ +As2O5(cr) 488 + As2O5 + 3 H2O = 2 H3AsO4 + log_k 8.228 + delta_h -31.619 kJ -AlAsO4:2H2O 489 - AlAsO4:2H2O = Al+3 + AsO4-3 + 2H2O - log_k -15.837 +AlAsO4:2H2O 489 + AlAsO4:2H2O = Al+3 + AsO4-3 + 2 H2O + log_k -15.837 -Ca3(AsO4)2:4w 490 - Ca3(AsO4)2:4H2O = 3Ca+2 + 2AsO4-3 + 4H2O - log_k -18.905 +Ca3(AsO4)2:4w 490 + Ca3(AsO4)2:4H2O = 3 Ca+2 + 2 AsO4-3 + 4 H2O + log_k -18.905 -Cu3(AsO4)2:6w 491 - Cu3(AsO4)2:6H2O = 3Cu+2 + 2AsO4-3 + 6H2O - log_k -35.123 +Cu3(AsO4)2:6w 491 + Cu3(AsO4)2:6H2O = 3 Cu+2 + 2 AsO4-3 + 6 H2O + log_k -35.123 -Scorodite 492 - FeAsO4:2H2O = Fe+3 + AsO4-3 + 2H2O - log_k -20.249 +Scorodite 492 + FeAsO4:2H2O = Fe+3 + AsO4-3 + 2 H2O + log_k -20.249 -Mn3(AsO4)2:8H2O 493 - Mn3(AsO4)2:8H2O = 3Mn+2 + 2AsO4-3 + 8H2O - log_k -28.707 +Mn3(AsO4)2:8H2O 493 + Mn3(AsO4)2:8H2O = 3 Mn+2 + 2 AsO4-3 + 8 H2O + log_k -28.707 -Ni3(AsO4)2:8H2O 494 - Ni3(AsO4)2:8H2O = 3Ni+2 + 2AsO4-3 + 8H2O - log_k -25.511 +Ni3(AsO4)2:8H2O 494 + Ni3(AsO4)2:8H2O = 3 Ni+2 + 2 AsO4-3 + 8 H2O + log_k -25.511 -Pb3(AsO4)2 495 - Pb3(AsO4)2 = 3Pb+2 + 2AsO4-3 - log_k -35.403 +Pb3(AsO4)2 495 + Pb3(AsO4)2 = 3 Pb+2 + 2 AsO4-3 + log_k -35.403 -Zn3(AsO4)2:2.5w 496 - Zn3(AsO4)2:2.5H2O = 3Zn+2 + 2AsO4-3 + 2.5H2O - log_k -27.546 +Zn3(AsO4)2:2.5w 496 + Zn3(AsO4)2:2.5H2O = 3 Zn+2 + 2 AsO4-3 + 2.5 H2O + log_k -27.546 -Arsenolite 497 -# As4O6 + 6H2O = 4H3AsO3 +Arsenolite 497 +# As4O6 + 6H2O = 4H3AsO3 # log_k -2.801 # delta_h 14.330 kcal - As2O3 + 3H2O = 2H3AsO3 - log_k -1.38 - delta_h 30.041 kJ + As2O3 + 3 H2O = 2 H3AsO3 + log_k -1.38 + delta_h 30.041 kJ -Claudetite 498 -# As4O6 + 6H2O = 4H3AsO3 +Claudetite 498 +# As4O6 + 6H2O = 4H3AsO3 # log_k -3.065 # delta_h 13.290 kcal - As2O3 + 3H2O = 2H3AsO3 - log_k -1.34 - delta_h 28.443 kJ + As2O3 + 3 H2O = 2 H3AsO3 + log_k -1.34 + delta_h 28.443 kJ -AsI3 499 - AsI3 + 3H2O = H3AsO3 + 3I- + 3H+ - log_k 4.155 +AsI3 499 + AsI3 + 3 H2O = H3AsO3 + 3 I- + 3 H+ + log_k 4.155 delta_h 1.875 kcal -Orpiment 500 - As2S3 + 6H2O = 2H3AsO3 + 3HS- + 3H+ +Orpiment 500 + As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+ # log_k -60.971 # delta_h 82.890 kcal - log_k -46.3 - delta_h 263.1 kJ + log_k -46.3 + delta_h 263.1 kJ -As2S3(am) 132 - As2S3 + 6H2O = 2H3AsO3 + 3HS- + 3H+ - log_k -44.9 - delta_h 244.2 kJ +As2S3(am) 132 + As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+ + log_k -44.9 + delta_h 244.2 kJ -Realgar 501 - AsS + 3H2O = H3AsO3 + HS- + 2H+ + e- +Realgar 501 + AsS + 3 H2O = H3AsO3 + HS- + 2 H+ + e- # log_k -19.747 # delta_h 30.545 kcal - log_k -19.944 - delta_h 129.2625 kJ + log_k -19.944 + delta_h 129.2625 kJ -BlaubleiI 533 - Cu0.9Cu0.2S + H+ = 0.9Cu+2 + 0.2Cu+ + HS- - log_k -24.162 +BlaubleiI 533 + Cu0.9Cu0.2S + H+ = 0.9 Cu+2 + 0.2 Cu+ + HS- + log_k -24.162 -BlaubleiII 534 - Cu0.6Cu0.8S + H+ = 0.6Cu+2 + 0.8Cu+ + HS- - log_k -27.279 +BlaubleiII 534 + Cu0.6Cu0.8S + H+ = 0.6 Cu+2 + 0.8 Cu+ + HS- + log_k -27.279 -Anilite 535 - Cu0.25Cu1.5S + H+ = 0.25Cu+2 + 1.5Cu+ + HS- - log_k -31.878 +Anilite 535 + Cu0.25Cu1.5S + H+ = 0.25 Cu+2 + 1.5 Cu+ + HS- + log_k -31.878 delta_h 43.535 kcal -Djurleite 536 - Cu0.066Cu1.868S + H+ = 0.066Cu+2 + 1.868Cu+ + HS- - log_k -33.920 +Djurleite 536 + Cu0.066Cu1.868S + H+ = 0.066 Cu+2 + 1.868 Cu+ + HS- + log_k -33.92 delta_h 47.881 kcal -Portlandite 539 - Ca(OH)2 + 2H+ = Ca+2 + 2H2O - log_k 22.8 - delta_h -31.0 kcal +Portlandite 539 + Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O + log_k 22.8 + delta_h -31 kcal -Ba3(AsO4)2 541 - Ba3(AsO4)2 = 3Ba+2 + 2AsO4-3 - log_k -50.110 +Ba3(AsO4)2 541 + Ba3(AsO4)2 = 3 Ba+2 + 2 AsO4-3 + log_k -50.11 delta_h 9.5 kcal -Se(s) 550 - Se + H+ + 2e- = HSe- - log_k -17.322 +Se(s) 550 + Se + H+ + 2 e- = HSe- + log_k -17.322 #SemetalSe4 551 -# Se + 3H2O = SeO3-2 + 6H+ + 4e- +# Se + 3H2O = SeO3-2 + 6H+ + 4e- # log_k -59.836 -FeSe2 552 - FeSe2 + 2H+ + 2e- = Fe+2 + 2HSe- - log_k -18.580 +FeSe2 552 + FeSe2 + 2 H+ + 2 e- = Fe+2 + 2 HSe- + log_k -18.58 -SeO2 553 - SeO2 + H2O = SeO3-2 + 2H+ - log_k -8.380 +SeO2 553 + SeO2 + H2O = SeO3-2 + 2 H+ + log_k -8.38 -CaSeO3 554 - CaSeO3 = Ca+2 + SeO3-2 - log_k -5.6 +CaSeO3 554 + CaSeO3 = Ca+2 + SeO3-2 + log_k -5.6 -BaSeO3 555 - BaSeO3 = Ba+2 + SeO3-2 - log_k -6.390 +BaSeO3 555 + BaSeO3 = Ba+2 + SeO3-2 + log_k -6.39 -Fe2(SeO3)3 556 - Fe2(SeO3)3 = 2Fe+3 + 3SeO3-2 - log_k -35.430 +Fe2(SeO3)3 556 + Fe2(SeO3)3 = 2 Fe+3 + 3 SeO3-2 + log_k -35.43 -Rhodochrosite 564 - MnCO3 = Mn+2 + CO3-2 - log_k -11.13 +Rhodochrosite 564 + MnCO3 = Mn+2 + CO3-2 + log_k -11.13 delta_h -1.43 kcal -Na4UO2(CO3)3 571 - Na4UO2(CO3)3 = 4Na+ + UO2+2 + 3CO3-2 - log_k -16.290 +Na4UO2(CO3)3 571 + Na4UO2(CO3)3 = 4 Na+ + UO2+2 + 3 CO3-2 + log_k -16.29 -Uraninite(c) 573 - UO2 + 4H+ = U+4 + 2H2O - log_k -4.8 - delta_h -18.610 kcal +Uraninite(c) 573 + UO2 + 4 H+ = U+4 + 2 H2O + log_k -4.8 + delta_h -18.61 kcal -UO2(a) 574 - UO2 + 4H+ = U+4 + 2H2O - log_k 0.1 +UO2(a) 574 + UO2 + 4 H+ = U+4 + 2 H2O + log_k 0.1 -U4O9(c) 575 - U4O9 + 18H+ + 2e- = 4U+4 + 9H2O - log_k -3.384 +U4O9(c) 575 + U4O9 + 18 H+ + 2 e- = 4 U+4 + 9 H2O + log_k -3.384 delta_h -101.235 kcal -U3O8(c) 576 - U3O8 + 16H+ + 4e- = 3U+4 + 8H2O - log_k 20.530 - delta_h -116.0 kcal +U3O8(c) 576 + U3O8 + 16 H+ + 4 e- = 3 U+4 + 8 H2O + log_k 20.53 + delta_h -116 kcal -Coffinite 577 - USiO4 + 4H+ = U+4 + H4SiO4 - log_k -7.670 +Coffinite 577 + USiO4 + 4 H+ = U+4 + H4SiO4 + log_k -7.67 delta_h -11.6 kcal -UF4(c) 584 - UF4 = U+4 + 4F- - log_k -18.606 +UF4(c) 584 + UF4 = U+4 + 4 F- + log_k -18.606 delta_h -18.9 kcal -UF4:2.5H2O 585 - UF4:2.5H2O = U+4 + 4F- + 2.5H2O - log_k -27.570 +UF4:2.5H2O 585 + UF4:2.5H2O = U+4 + 4 F- + 2.5 H2O + log_k -27.57 delta_h -0.588 kcal -U(OH)2SO4 591 - U(OH)2SO4 + 2H+ = U+4 + SO4-2 + 2H2O - log_k -3.2 +U(OH)2SO4 591 + U(OH)2SO4 + 2 H+ = U+4 + SO4-2 + 2 H2O + log_k -3.2 -UO2HPO4:4H2O 592 - UO2HPO4:4H2O = UO2+2 + HPO4-2 + 4H2O - log_k -11.850 +UO2HPO4:4H2O 592 + UO2HPO4:4H2O = UO2+2 + HPO4-2 + 4 H2O + log_k -11.85 -U(HPO4)2:4H2O 593 - U(HPO4)2:4H2O = U+4 + 2PO4-3 + 2H+ + 4H2O - log_k -55.3 - delta_h 3.840 kcal +U(HPO4)2:4H2O 593 + U(HPO4)2:4H2O = U+4 + 2 PO4-3 + 2 H+ + 4 H2O + log_k -55.3 + delta_h 3.84 kcal -Ningyoite 594 - CaU(PO4)2:2H2O = U+4 + Ca+2 + 2PO4-3 + 2H2O - log_k -53.906 - delta_h -2.270 kcal +Ningyoite 594 + CaU(PO4)2:2H2O = U+4 + Ca+2 + 2 PO4-3 + 2 H2O + log_k -53.906 + delta_h -2.27 kcal -UO3(gamma) 599 - UO3 + 2H+ = UO2+2 + H2O - log_k 7.719 +UO3(gamma) 599 + UO3 + 2 H+ = UO2+2 + H2O + log_k 7.719 delta_h -19.315 kcal -Gummite 600 - UO3 + 2H+ = UO2+2 + H2O - log_k 10.403 +Gummite 600 + UO3 + 2 H+ = UO2+2 + H2O + log_k 10.403 delta_h -23.015 kcal -B-UO2(OH)2 601 - UO2(OH)2 + 2H+ = UO2+2 + 2H2O - log_k 5.544 - delta_h -13.730 kcal +B-UO2(OH)2 601 + UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O + log_k 5.544 + delta_h -13.73 kcal -Schoepite 602 - UO2(OH)2:H2O + 2H+ = UO2+2 + 3H2O - log_k 5.404 +Schoepite 602 + UO2(OH)2:H2O + 2 H+ = UO2+2 + 3 H2O + log_k 5.404 delta_h -12.045 kcal -Rutherfordine 606 - UO2CO3 = UO2+2 + CO3-2 - log_k -14.450 - delta_h -1.440 kcal +Rutherfordine 606 + UO2CO3 = UO2+2 + CO3-2 + log_k -14.45 + delta_h -1.44 kcal -(UO2)3(PO4)2:4w 619 - (UO2)3(PO4)2:4H2O = 3UO2+2 + 2PO4-3 + 4H2O - log_k -37.4 +(UO2)3(PO4)2:4w 619 + (UO2)3(PO4)2:4H2O = 3 UO2+2 + 2 PO4-3 + 4 H2O + log_k -37.4 delta_h 41.5 kcal -H-Autunite 620 - H2(UO2)2(PO4)2 = 2H+ + 2UO2+2 + 2PO4-3 - log_k -47.931 +H-Autunite 620 + H2(UO2)2(PO4)2 = 2 H+ + 2 UO2+2 + 2 PO4-3 + log_k -47.931 delta_h -3.6 kcal -Na-Autunite 621 - Na2(UO2)2(PO4)2 = 2Na+ + 2UO2+2 + 2PO4-3 - log_k -47.409 - delta_h -0.460 kcal +Na-Autunite 621 + Na2(UO2)2(PO4)2 = 2 Na+ + 2 UO2+2 + 2 PO4-3 + log_k -47.409 + delta_h -0.46 kcal -K-Autunite 622 - K2(UO2)2(PO4)2 = 2K+ + 2UO2+2 + 2PO4-3 - log_k -48.244 - delta_h 5.860 kcal +K-Autunite 622 + K2(UO2)2(PO4)2 = 2 K+ + 2 UO2+2 + 2 PO4-3 + log_k -48.244 + delta_h 5.86 kcal -Uramphite 623 - (NH4)2(UO2)2(PO4)2 = 2NH4+ + 2UO2+2 + 2PO4-3 - log_k -51.749 +Uramphite 623 + (NH4)2(UO2)2(PO4)2 = 2 NH4+ + 2 UO2+2 + 2 PO4-3 + log_k -51.749 delta_h 9.7 kcal -Saleeite 624 - Mg(UO2)2(PO4)2 = Mg+2 + 2UO2+2 + 2PO4-3 - log_k -43.646 - delta_h -20.180 kcal +Saleeite 624 + Mg(UO2)2(PO4)2 = Mg+2 + 2 UO2+2 + 2 PO4-3 + log_k -43.646 + delta_h -20.18 kcal -Autunite 625 - Ca(UO2)2(PO4)2 = Ca+2 + 2UO2+2 + 2PO4-3 - log_k -43.927 - delta_h -14.340 kcal +Autunite 625 + Ca(UO2)2(PO4)2 = Ca+2 + 2 UO2+2 + 2 PO4-3 + log_k -43.927 + delta_h -14.34 kcal -Sr-Autunite 626 - Sr(UO2)2(PO4)2 = Sr+2 + 2UO2+2 + 2PO4-3 - log_k -44.457 - delta_h -13.050 kcal +Sr-Autunite 626 + Sr(UO2)2(PO4)2 = Sr+2 + 2 UO2+2 + 2 PO4-3 + log_k -44.457 + delta_h -13.05 kcal -Uranocircite 627 - Ba(UO2)2(PO4)2 = Ba+2 + 2UO2+2 + 2PO4-3 - log_k -44.631 +Uranocircite 627 + Ba(UO2)2(PO4)2 = Ba+2 + 2 UO2+2 + 2 PO4-3 + log_k -44.631 delta_h -10.1 kcal -Bassetite 628 - Fe(UO2)2(PO4)2 = Fe+2 + 2UO2+2 + 2PO4-3 - log_k -44.485 +Bassetite 628 + Fe(UO2)2(PO4)2 = Fe+2 + 2 UO2+2 + 2 PO4-3 + log_k -44.485 delta_h -19.9 kcal -Torbernite 629 - Cu(UO2)2(PO4)2 = Cu+2 + 2UO2+2 + 2PO4-3 - log_k -45.279 +Torbernite 629 + Cu(UO2)2(PO4)2 = Cu+2 + 2 UO2+2 + 2 PO4-3 + log_k -45.279 delta_h -15.9 kcal -Przhevalskite 630 - Pb(UO2)2(PO4)2 = Pb+2 + 2UO2+2 + 2PO4-3 - log_k -44.365 - delta_h -11.0 kcal +Przhevalskite 630 + Pb(UO2)2(PO4)2 = Pb+2 + 2 UO2+2 + 2 PO4-3 + log_k -44.365 + delta_h -11 kcal -Uranophane 632 - Ca(UO2)2(SiO3OH)2 + 6H+ = Ca+2 + 2UO2+2 + 2H4SiO4 - log_k 17.489 +Uranophane 632 + Ca(UO2)2(SiO3OH)2 + 6 H+ = Ca+2 + 2 UO2+2 + 2 H4SiO4 + log_k 17.489 -CO2(g) - CO2 = CO2 - log_k -1.468 +CO2(g) + CO2 = CO2 + log_k -1.468 delta_h -4.776 kcal - -analytical 108.3865 0.01985076 -6919.53 -40.45154 669365.0 + -analytical 108.3865 0.01985076 -6919.53 -40.45154 669365 O2(g) - O2 = O2 + O2 = O2 # log_k -2.960 # delta_h -1.844 kcal # log K from llnl.dat Aug 23, 2005 - log_k -2.8983 - -analytic -7.5001e+000 7.8981e-003 0.0000e+000 0.0000e+000 2.0027e+005 + log_k -2.8983 + -analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5 H2(g) - H2 = H2 - log_k -3.150 + H2 = H2 + log_k -3.15 delta_h -1.759 kcal N2(g) - N2 = N2 - log_k -3.260 + N2 = N2 + log_k -3.26 delta_h -1.358 kcal H2S(g) - H2S = H2S - log_k -0.997 - delta_h -4.570 kcal + H2S = H2S + log_k -0.997 + delta_h -4.57 kcal CH4(g) - CH4 = CH4 - log_k -2.860 + CH4 = CH4 + log_k -2.86 delta_h -3.373 kcal NH3(g) - NH3 = NH3 - log_k 1.770 - delta_h -8.170 kcal + NH3 = NH3 + log_k 1.77 + delta_h -8.17 kcal EXCHANGE_MASTER_SPECIES - X X- + X X- EXCHANGE_SPECIES X- = X- - log_k 0.0 + log_k 0 Na+ + X- = NaX - log_k 0.0 + log_k 0 K+ + X- = KX - log_k 0.7 + log_k 0.7 Li+ + X- = LiX - log_k -0.08 + log_k -0.08 H+ + X- = HX - log_k 1.0 + log_k 1 NH4+ + X- = NH4X - log_k 0.6 + log_k 0.6 - Ca+2 + 2X- = CaX2 - log_k 0.8 + Ca+2 + 2 X- = CaX2 + log_k 0.8 - Mg+2 + 2X- = MgX2 - log_k 0.6 + Mg+2 + 2 X- = MgX2 + log_k 0.6 - Sr+2 + 2X- = SrX2 - log_k 0.91 + Sr+2 + 2 X- = SrX2 + log_k 0.91 - Ba+2 + 2X- = BaX2 - log_k 0.91 + Ba+2 + 2 X- = BaX2 + log_k 0.91 - Mn+2 + 2X- = MnX2 - log_k 0.52 + Mn+2 + 2 X- = MnX2 + log_k 0.52 - Fe+2 + 2X- = FeX2 - log_k 0.44 + Fe+2 + 2 X- = FeX2 + log_k 0.44 - Cu+2 + 2X- = CuX2 - log_k 0.6 + Cu+2 + 2 X- = CuX2 + log_k 0.6 - Zn+2 + 2X- = ZnX2 - log_k 0.8 + Zn+2 + 2 X- = ZnX2 + log_k 0.8 - Cd+2 + 2X- = CdX2 - log_k 0.8 + Cd+2 + 2 X- = CdX2 + log_k 0.8 - Pb+2 + 2X- = PbX2 - log_k 1.05 + Pb+2 + 2 X- = PbX2 + log_k 1.05 - Al+3 + 3X- = AlX3 - log_k 0.67 + Al+3 + 3 X- = AlX3 + log_k 0.67 SURFACE_MASTER_SPECIES - Hfo_s Hfo_sOH - Hfo_w Hfo_wOH + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH SURFACE_SPECIES -# All surface data from +# All surface data from # Dzombak and Morel, 1990 # # # Acid-base data from table 5.7 # -# strong binding site--Hfo_s, +# strong binding site--Hfo_s, Hfo_sOH = Hfo_sOH - log_k 0.0 + log_k 0 - Hfo_sOH + H+ = Hfo_sOH2+ - log_k 7.29 # = pKa1,int + Hfo_sOH + H+ = Hfo_sOH2+ + log_k 7.29 # = pKa1,int Hfo_sOH = Hfo_sO- + H+ - log_k -8.93 # = -pKa2,int + log_k -8.93 # = -pKa2,int # weak binding site--Hfo_w Hfo_wOH = Hfo_wOH - log_k 0.0 + log_k 0 - Hfo_wOH + H+ = Hfo_wOH2+ - log_k 7.29 # = pKa1,int + Hfo_wOH + H+ = Hfo_wOH2+ + log_k 7.29 # = pKa1,int Hfo_wOH = Hfo_wO- + H+ - log_k -8.93 # = -pKa2,int + log_k -8.93 # = -pKa2,int ############################################### # CATIONS # @@ -3552,64 +3556,64 @@ SURFACE_SPECIES # # Calcium Hfo_sOH + Ca+2 = Hfo_sOHCa+2 - log_k 4.97 + log_k 4.97 Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ log_k -5.85 # Strontium Hfo_sOH + Sr+2 = Hfo_sOHSr+2 - log_k 5.01 + log_k 5.01 Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ log_k -6.58 - Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+ - log_k -17.60 + Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2 H+ + log_k -17.6 # Barium Hfo_sOH + Ba+2 = Hfo_sOHBa+2 - log_k 5.46 + log_k 5.46 Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ - log_k -7.2 # table 10.5 + log_k -7.2 # table 10.5 # # Cations from table 10.2 # # Silver Hfo_sOH + Ag+ = Hfo_sOAg + H+ - log_k -1.72 + log_k -1.72 Hfo_wOH + Ag+ = Hfo_wOAg + H+ - log_k -5.3 # table 10.5 + log_k -5.3 # table 10.5 # Nickel Hfo_sOH + Ni+2 = Hfo_sONi+ + H+ - log_k 0.37 + log_k 0.37 Hfo_wOH + Ni+2 = Hfo_wONi+ + H+ - log_k -2.5 # table 10.5 + log_k -2.5 # table 10.5 # Cadmium Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ - log_k 0.47 + log_k 0.47 Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ - log_k -2.91 + log_k -2.91 # Zinc Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ - log_k 0.99 + log_k 0.99 Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ - log_k -1.99 + log_k -1.99 # Copper Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ - log_k 2.89 + log_k 2.89 Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ - log_k 0.6 # table 10.5 + log_k 0.6 # table 10.5 # Lead Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ - log_k 4.65 + log_k 4.65 Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ - log_k 0.3 # table 10.5 + log_k 0.3 # table 10.5 # # Derived constants table 10.5 # @@ -3619,17 +3623,17 @@ SURFACE_SPECIES # Manganese Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ - log_k -0.4 # table 10.5 + log_k -0.4 # table 10.5 Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ - log_k -3.5 # table 10.5 + log_k -3.5 # table 10.5 # Uranyl Hfo_sOH + UO2+2 = Hfo_sOUO2+ + H+ - log_k 5.2 # table 10.5 + log_k 5.2 # table 10.5 Hfo_wOH + UO2+2 = Hfo_wOUO2+ + H+ - log_k 2.8 # table 10.5 + log_k 2.8 # table 10.5 # Iron # Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ @@ -3641,91 +3645,91 @@ SURFACE_SPECIES # Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, subm. Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ - log_k -0.95 + log_k -0.95 # Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ log_k -2.98 - Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+ + Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2 H+ log_k -11.55 ############################################### # ANIONS # ############################################### # -# Anions from table 10.6 +# Anions from table 10.6 # # Phosphate - Hfo_wOH + PO4-3 + 3H+ = Hfo_wH2PO4 + H2O - log_k 31.29 + Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O + log_k 31.29 - Hfo_wOH + PO4-3 + 2H+ = Hfo_wHPO4- + H2O - log_k 25.39 + Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O + log_k 25.39 Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O - log_k 17.72 + log_k 17.72 # Arsenate - Hfo_wOH + AsO4-3 + 3H+ = Hfo_wH2AsO4 + H2O - log_k 29.31 + Hfo_wOH + AsO4-3 + 3 H+ = Hfo_wH2AsO4 + H2O + log_k 29.31 - Hfo_wOH + AsO4-3 + 2H+ = Hfo_wHAsO4- + H2O - log_k 23.51 + Hfo_wOH + AsO4-3 + 2 H+ = Hfo_wHAsO4- + H2O + log_k 23.51 Hfo_wOH + AsO4-3 = Hfo_wOHAsO4-3 - log_k 10.58 + log_k 10.58 # # Anions from table 10.7 # # Arsenite Hfo_wOH + H3AsO3 = Hfo_wH2AsO3 + H2O - log_k 5.41 + log_k 5.41 # Borate Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O - log_k 0.62 + log_k 0.62 # # Anions from table 10.8 # # Sulfate Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O - log_k 7.78 + log_k 7.78 Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 - log_k 0.79 + log_k 0.79 # Selenate Hfo_wOH + SeO4-2 + H+ = Hfo_wSeO4- + H2O - log_k 7.73 + log_k 7.73 Hfo_wOH + SeO4-2 = Hfo_wOHSeO4-2 - log_k 0.80 + log_k 0.8 # Selenite Hfo_wOH + SeO3-2 + H+ = Hfo_wSeO3- + H2O - log_k 12.69 + log_k 12.69 Hfo_wOH + SeO3-2 = Hfo_wOHSeO3-2 - log_k 5.17 + log_k 5.17 # # Derived constants table 10.10 # Hfo_wOH + F- + H+ = Hfo_wF + H2O - log_k 8.7 + log_k 8.7 Hfo_wOH + F- = Hfo_wOHF- - log_k 1.6 + log_k 1.6 # # Carbonate: Van Geen et al., 1994 reoptimized for HFO # 0.15 g HFO/L has 0.344 mM sites == 2 g of Van Geen's Goethite/L # Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O - log_k 12.56 + log_k 12.56 - Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O - log_k 20.62 + Hfo_wOH + CO3-2 + 2 H+ = Hfo_wHCO3 + H2O + log_k 20.62 # # Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research, 33, 3413-3422. # - Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 - Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22 - Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2H+ + H2O ; log_K -11.69 + Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O; log_K 4.28 + Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22 + Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69 RATES ########### @@ -3743,15 +3747,15 @@ RATES Quartz -start -1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683 -2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol -3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259) -4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz -5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35 +1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683 +2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol +3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259) +4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz +5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35 10 dif_temp = 1/TK - 1/298 20 pk_w = 13.7 + 4700.4 * dif_temp -40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) +40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) # Integrate... 50 SAVE moles * TIME -end @@ -3796,38 +3800,38 @@ Quartz K-feldspar -start -1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 -2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar -3 REM PARM(2) = Adjusts lab rate to field rate -4 REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) -5 REM K-Feldspar parameters -10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3 -20 RESTORE 10 -30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH -40 DATA 3500, 2000, 2500, 2000 -50 RESTORE 40 -60 READ e_H, e_H2O, e_OH, e_CO2 -70 pk_CO2 = 13 -80 n_CO2 = 0.6 +1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 +2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar +3 REM PARM(2) = Adjusts lab rate to field rate +4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) +5 REM K-Feldspar parameters +10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3 +20 RESTORE 10 +30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH +40 DATA 3500, 2000, 2500, 2000 +50 RESTORE 40 +60 READ e_H, e_H2O, e_OH, e_CO2 +70 pk_CO2 = 13 +80 n_CO2 = 0.6 100 REM Generic rate follows 110 dif_temp = 1/TK - 1/281 -120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") 130 REM rate by H+ -140 pk_H = pk_H + e_H * dif_temp -150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) +140 pk_H = pk_H + e_H * dif_temp +150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) 160 REM rate by hydrolysis -170 pk_H2O = pk_H2O + e_H2O * dif_temp +170 pk_H2O = pk_H2O + e_H2O * dif_temp 180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) 190 REM rate by OH- -200 pk_OH = pk_OH + e_OH * dif_temp -210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH +200 pk_OH = pk_OH + e_OH * dif_temp +210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH 220 REM rate by CO2 -230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp +230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 -250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 -260 area = PARM(1) * M0 *(M/M0)^0.67 -270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) -280 moles = rate * TIME +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) +280 moles = rate * TIME 290 SAVE moles -end @@ -3871,38 +3875,38 @@ K-feldspar Albite -start -1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 -2 REM PARM(1) = Specific area of Albite m^2/mol Albite -3 REM PARM(2) = Adjusts lab rate to field rate -4 REM temp corr: from A&P, p. 162. E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) -5 REM Albite parameters -10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3 -20 RESTORE 10 -30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH -40 DATA 3500, 2000, 2500, 2000 -50 RESTORE 40 -60 READ e_H, e_H2O, e_OH, e_CO2 -70 pk_CO2 = 13 -80 n_CO2 = 0.6 +1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 +2 REM PARM(1) = Specific area of Albite m^2/mol Albite +3 REM PARM(2) = Adjusts lab rate to field rate +4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) +5 REM Albite parameters +10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3 +20 RESTORE 10 +30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH +40 DATA 3500, 2000, 2500, 2000 +50 RESTORE 40 +60 READ e_H, e_H2O, e_OH, e_CO2 +70 pk_CO2 = 13 +80 n_CO2 = 0.6 100 REM Generic rate follows 110 dif_temp = 1/TK - 1/281 -120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") 130 REM rate by H+ -140 pk_H = pk_H + e_H * dif_temp -150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) +140 pk_H = pk_H + e_H * dif_temp +150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) 160 REM rate by hydrolysis -170 pk_H2O = pk_H2O + e_H2O * dif_temp +170 pk_H2O = pk_H2O + e_H2O * dif_temp 180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) 190 REM rate by OH- -200 pk_OH = pk_OH + e_OH * dif_temp -210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH +200 pk_OH = pk_OH + e_OH * dif_temp +210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH 220 REM rate by CO2 -230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp +230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 -250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 -260 area = PARM(1) * M0 *(M/M0)^0.67 -270 rate = PARM(2) * area * rate * (1-SR("Albite")) -280 moles = rate * TIME +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("Albite")) +280 moles = rate * TIME 290 SAVE moles -end @@ -3910,7 +3914,7 @@ Albite #Calcite ######## # Example of KINETICS data block for calcite rate, -# in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257. +# in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257 # KINETICS 1 # Calcite # -tol 1e-8 @@ -3921,16 +3925,16 @@ Albite Calcite -start -1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite -2 REM PARM(2) = exponent for M/M0 +1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite +2 REM PARM(2) = exponent for M/M0 -10 si_cc = SI("Calcite") -20 IF (M <= 0 and si_cc < 0) THEN GOTO 200 -30 k1 = 10^(0.198 - 444.0 / TK ) -40 k2 = 10^(2.84 - 2177.0 /TK ) -50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317.0 / TK) -60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737.0 / TK ) -80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M +10 si_cc = SI("Calcite") +20 IF (M <= 0 and si_cc < 0) THEN GOTO 200 +30 k1 = 10^(0.198 - 444 / TK ) +40 k2 = 10^(2.84 - 2177 /TK ) +50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317 / TK) +60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737 / TK ) +80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M 110 rate = area * (k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O")) 120 rate = rate * (1 - 10^(2/3*si_cc)) 130 moles = rate * 0.001 * TIME # convert from mmol to mol @@ -3955,18 +3959,18 @@ Calcite # -time 1 day in 10 Pyrite -start -1 REM Williamson and Rimstidt, 1994 -2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) -3 REM PARM(2) = exp for (M/M0) -4 REM PARM(3) = exp for O2 -5 REM PARM(4) = exp for H+ +1 REM Williamson and Rimstidt, 1994 +2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) +3 REM PARM(2) = exp for (M/M0) +4 REM PARM(3) = exp for O2 +5 REM PARM(4) = exp for H+ -10 REM Dissolution in presence of DO -20 if (M <= 0) THEN GOTO 200 -30 if (SI("Pyrite") >= 0) THEN GOTO 200 -40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+") -50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0) -60 moles = 10^(log_area + log_rate) * TIME +10 REM Dissolution in presence of DO +20 if (M <= 0) THEN GOTO 200 +30 if (SI("Pyrite") >= 0) THEN GOTO 200 +40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+") +50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0) +60 moles = 10^(log_area + log_rate) * TIME 200 SAVE moles -end @@ -3983,19 +3987,19 @@ Pyrite # -time 30 year in 15 Organic_C -start -1 REM Additive Monod kinetics for SOC (sediment organic carbon) -2 REM Electron acceptors: O2, NO3, and SO4 +1 REM Additive Monod kinetics for SOC (sediment organic carbon) +2 REM Electron acceptors: O2, NO3, and SO4 -10 if (M <= 0) THEN GOTO 200 -20 mO2 = MOL("O2") -30 mNO3 = TOT("N(5)") -40 mSO4 = TOT("S(6)") -50 k_O2 = 1.57e-9 # 1/sec -60 k_NO3 = 1.67e-11 # 1/sec -70 k_SO4 = 1.e-13 # 1/sec -80 rate = k_O2 * mO2/(2.94e-4 + mO2) -90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3) -100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4) +10 if (M <= 0) THEN GOTO 200 +20 mO2 = MOL("O2") +30 mNO3 = TOT("N(5)") +40 mSO4 = TOT("S(6)") +50 k_O2 = 1.57e-9 # 1/sec +60 k_NO3 = 1.67e-11 # 1/sec +70 k_SO4 = 1.e-13 # 1/sec +80 rate = k_O2 * mO2/(2.94e-4 + mO2) +90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3) +100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4) 110 moles = rate * M * (M/M0) * TIME 200 SAVE moles -end @@ -4016,14 +4020,14 @@ Organic_C # -time 0.5 day in 10 Pyrolusite -start -10 if (M <= 0) THEN GOTO 200 -20 sr_pl = SR("Pyrolusite") -30 if (sr_pl > 1) THEN GOTO 100 -40 REM sr_pl <= 1, undersaturated -50 Fe_t = TOT("Fe(2)") -60 if Fe_t < 1e-8 then goto 200 -70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl) -80 GOTO 200 +10 if (M <= 0) THEN GOTO 200 +20 sr_pl = SR("Pyrolusite") +30 if (sr_pl > 1) THEN GOTO 100 +40 REM sr_pl <= 1, undersaturated +50 Fe_t = TOT("Fe(2)") +60 if Fe_t < 1e-8 then goto 200 +70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl) +80 GOTO 200 100 REM sr_pl > 1, supersaturated 110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME 200 SAVE moles * SOLN_VOL From 939517fc0818ddae742ce4462d88b1c0e0242db9 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Wed, 22 May 2024 20:45:16 -0600 Subject: [PATCH 32/57] Tonys changes to Br in phreeqc.dat, amm.dat, and pitzer.dat. New test case NaK_ClBr. --- Amm.dat | 9 +++++---- phreeqc.dat | 8 ++++---- pitzer.dat | 9 ++++----- 3 files changed, 13 insertions(+), 13 deletions(-) diff --git a/Amm.dat b/Amm.dat index 8c8c4701..2ae946d5 100644 --- a/Amm.dat +++ b/Amm.dat @@ -1,6 +1,6 @@ -# File 1 = C:\GitPrograms\phreeqc3-1\database\Amm.dat, 17/05/2024 14:30, 1947 lines, 55811 bytes, md5=f11f0d8a8ca35e2b27e82514f241db82 -# Created 17 May 2024 14:30:37 -# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "Amm.dat" +# File 1 = C:\GitPrograms\phreeqc3-1\database\Amm.dat, 22/05/2024 19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b +# Created 22 May 2024 19:55:37 +# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts Amm.dat # PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on: # diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. @@ -176,7 +176,7 @@ Br- = Br- -gamma 3 0 -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 -viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.82 - -dw 2.01e-9 139 2.94 0 1.304 + -dw 2.09e-9 208 3.5 0 0.5737 Zn+2 = Zn+2 -gamma 5 0 -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 @@ -1887,6 +1887,7 @@ Pyrolusite 200 SAVE moles * SOLN_VOL -end +END # ============================================================================================= #(a) means amorphous. (d) means disordered, or less crystalline. #(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt), diff --git a/phreeqc.dat b/phreeqc.dat index 5fe91c4a..c8e0f4c7 100644 --- a/phreeqc.dat +++ b/phreeqc.dat @@ -1,6 +1,6 @@ -# File 1 = C:\GitPrograms\phreeqc3-1\database\phreeqc.dat, 07/05/2024 14:37, 1961 lines, 56151 bytes, md5=996b3d979d94f4baeb9d27addf2b91a4 -# Created 17 May 2024 14:30:43 -# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "phreeqc.dat" +# File 1 = C:\GitPrograms\phreeqc3-1\database\Amm.dat, 22/05/2024 19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b +# Created 22 May 2024 19:55:37 +# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts Amm.dat # PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on: # diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. @@ -177,7 +177,7 @@ Br- = Br- -gamma 3 0 -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 -viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.82 - -dw 2.01e-9 139 2.94 0 1.304 + -dw 2.09e-9 208 3.5 0 0.5737 Zn+2 = Zn+2 -gamma 5 0 -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 diff --git a/pitzer.dat b/pitzer.dat index 66e86614..c77909a7 100644 --- a/pitzer.dat +++ b/pitzer.dat @@ -1,6 +1,6 @@ -# File 1 = C:\GitPrograms\phreeqc3-1\database\pitzer.dat, 07/05/2024 14:37, 1032 lines, 37439 bytes, md5=8c8a391e10b8f6a9fabafe33d779565e -# Created 17 May 2024 14:30:44 -# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "pitzer.dat" +# File 1 = C:\GitPrograms\phreeqc3-1\database\pitzer.dat, 22/05/2024 19:46, 1033 lines, 38088 bytes, md5=d70476773ed110a269ebbcaf334f1133 +# Created 22 May 2024 19:49:25 +# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts pitzer.dat # Pitzer.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution, using # diffusion coefficients of species, molal volumina of aqueous species and minerals, and critical temperatures and pressures of gases used in Peng-Robinson's EOS. @@ -108,7 +108,7 @@ B(OH)3 = B(OH)3 Br- = Br- -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 -viscosity -1.16e-2 -5.23e-2 5.54e-2 1.22e-2 0.119 0.9969 0.818 - -dw 2.01e-9 139 2.949 0 1.321 + -dw 2.09e-9 208 3.5 0 0.5737 H4SiO4 = H4SiO4 -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt 2*H2O in a1 -dw 1.1e-9 @@ -972,7 +972,6 @@ KOH K+ 1 OH- 1 HCl H+ 1 Cl- 1 H2SO4 H+ 2 SO4-2 1 HBr H+ 1 Br- 1 - END # For the reaction aA + bB = cC + dD, From e39a5d3c5e703dbad6f91400acee67bb270de636 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Fri, 24 May 2024 02:02:32 -0600 Subject: [PATCH 33/57] fixed Br- in phreeqc_rates.dat --- phreeqc_rates.dat | 208 +++++++++++++++++++++++----------------------- 1 file changed, 104 insertions(+), 104 deletions(-) diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat index 96df4d41..d11dd870 100644 --- a/phreeqc_rates.dat +++ b/phreeqc_rates.dat @@ -1,6 +1,6 @@ -# File 1 = C:\GitPrograms\phreeqc3-1\database\phreeqc_rates.dat, 16/05/2024 09:28, 3160 lines, 110660 bytes, md5=d5a6c0cc3a36342ad14ea953f26a23ec -# Created 17 May 2024 14:30:43 -# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "phreeqc_rates.dat" +# File 1 = C:\GitPrograms\phreeqc3-1\database\phreeqc_rates.dat, 24/05/2024 01:41, 3147 lines, 110328 bytes, md5=7fc916311a573d0ad7ce880f996a9bbf +# Created 24 May 2024 01:58:45 +# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts phreeqc_rates.dat # PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Augmented with kinetic rates for minerals from compilations. Based on: # diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. @@ -62,7 +62,7 @@ Oxg Oxg 0 Oxg 32 # O2 gas Mtg Mtg 0 Mtg 16.032 # CH4 gas Sg H2Sg 0 H2Sg 32.064 # H2S gas Ntg Ntg 0 Ntg 28.0134 # N2 gas - + SOLUTION_SPECIES H+ = H+ -gamma 9 0 @@ -177,7 +177,7 @@ Br- = Br- -gamma 3 0 -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 -viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.82 - -dw 2.01e-9 139 2.94 0 1.304 + -dw 2.09e-9 208 3.5 0 0.5737 Zn+2 = Zn+2 -gamma 5 0 -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 @@ -1575,27 +1575,27 @@ SURFACE_SPECIES Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69 MEAN_GAMMAS -CaCl2 Ca+2 1 Cl- 2 -CaSO4 Ca+2 1 SO4-2 1 -CaCO3 Ca+2 1 CO3-2 1 -Ca(OH)2 Ca+2 1 OH- 2 -MgCl2 Mg+2 1 Cl- 2 -MgSO4 Mg+2 1 SO4-2 1 -MgCO3 Mg+2 1 CO3-2 1 -Mg(OH)2 Mg+2 1 OH- 2 -NaCl Na+ 1 Cl- 1 -Na2SO4 Na+ 2 SO4-2 1 -NaHCO3 Na+ 1 HCO3- 1 -Na2CO3 Na+ 2 CO3-2 1 -NaOH Na+ 1 OH- 1 -KCl K+ 1 Cl- 1 -K2SO4 K+ 2 SO4-2 1 -HCO3 K+ 1 HCO3- 1 -K2CO3 K+ 2 CO3-2 1 -KOH K+ 1 OH- 1 -HCl H+ 1 Cl- 1 -H2SO4 H+ 2 SO4-2 1 -HBr H+ 1 Br- 1 +CaCl2 Ca+2 1 Cl- 2 +CaSO4 Ca+2 1 SO4-2 1 +CaCO3 Ca+2 1 CO3-2 1 +Ca(OH)2 Ca+2 1 OH- 2 +MgCl2 Mg+2 1 Cl- 2 +MgSO4 Mg+2 1 SO4-2 1 +MgCO3 Mg+2 1 CO3-2 1 +Mg(OH)2 Mg+2 1 OH- 2 +NaCl Na+ 1 Cl- 1 +Na2SO4 Na+ 2 SO4-2 1 +NaHCO3 Na+ 1 HCO3- 1 +Na2CO3 Na+ 2 CO3-2 1 +NaOH Na+ 1 OH- 1 +KCl K+ 1 Cl- 1 +K2SO4 K+ 2 SO4-2 1 +HCO3 K+ 1 HCO3- 1 +K2CO3 K+ 2 CO3-2 1 +KOH K+ 1 OH- 1 +HCl H+ 1 Cl- 1 +H2SO4 H+ 2 SO4-2 1 +HBr H+ 1 Br- 1 RATES @@ -2512,113 +2512,113 @@ RATE_PARAMETERS_PK # Acid Neutral Base # log K E n(H+) log K E log K E n(OH-) # ================================================================ -Quartz -30 0 0 -13.4 90.9 -30 0 0 # Table 4 +Quartz -30 0 0 -13.4 90.9 -30 0 0 # Table 4 # -SiO2(a) -30 0 0 -12.31 76 -30 0 0 # Table 6 -Cristobalite -30 0 0 -12.31 65 -30 0 0 +SiO2(a) -30 0 0 -12.31 76 -30 0 0 # Table 6 +Cristobalite -30 0 0 -12.31 65 -30 0 0 # -Albite -10.16 65 0.317 -12.56 65 -15.6 66.5 -0.471 # Table 1 -Oligoclase -9.67 65 0.457 -11.84 69.8 -30 0 0 # Table 13 -Andesine -8.88 53.5 0.541 -11.47 57.4 -30 0 0 -Labradorite -7.87 42.1 0.626 -10.91 45.2 -30 0 0 -Bytownite -5.85 29.3 1.018 -9.82 31.5 -30 0 0 -Anorthite -3.5 16.6 1.411 -9.12 17.8 -30 0 0 +Albite -10.16 65 0.317 -12.56 65 -15.6 66.5 -0.471 # Table 1 +Oligoclase -9.67 65 0.457 -11.84 69.8 -30 0 0 # Table 13 +Andesine -8.88 53.5 0.541 -11.47 57.4 -30 0 0 +Labradorite -7.87 42.1 0.626 -10.91 45.2 -30 0 0 +Bytownite -5.85 29.3 1.018 -9.82 31.5 -30 0 0 +Anorthite -3.5 16.6 1.411 -9.12 17.8 -30 0 0 # -K-feldspar -10.06 51.7 0.5 -12.41 38 -21.2 94.1 -0.823 # Table 14 +K-feldspar -10.06 51.7 0.5 -12.41 38 -21.2 94.1 -0.823 # Table 14 # -Nepheline -2.73 62.9 1.13 -8.56 65.4 -10.76 37.8 -0.2 # Table 18 -Leucite -6 132.2 0.7 -9.2 75.5 -10.66 56.6 -0.2 +Nepheline -2.73 62.9 1.13 -8.56 65.4 -10.76 37.8 -0.2 # Table 18 +Leucite -6 132.2 0.7 -9.2 75.5 -10.66 56.6 -0.2 # -Forsterite -6.85 67.2 0.47 -10.64 79 -30 0 0 # Table 23 -Fayalite -4.8 94.4 0 -12.8 94.4 -30 0 0 -Almandine -5.2 94.4 1 -10.7 103.8 -13.71 37.8 -0.35 -Grossular -5.1 85 1 -10.7 103.8 -30 0 0 -Andradite -5.2 94.4 1 -10.7 103.8 -30 0 0 -Kyanite -10.17 -53.9 1.268 -17.44 53.9 -30 0 0 -Staurolite -6.9 18.9 1 -12.2 56.6 -14.9 47.2 -0.3 -Epidote -10.6 71.1 0.338 -11.99 70.7 -17.33 79.1 -0.556 -Zoisite -7.5 66.1 0.5 -11.2 66.1 -30 0 0 +Forsterite -6.85 67.2 0.47 -10.64 79 -30 0 0 # Table 23 +Fayalite -4.8 94.4 0 -12.8 94.4 -30 0 0 +Almandine -5.2 94.4 1 -10.7 103.8 -13.71 37.8 -0.35 +Grossular -5.1 85 1 -10.7 103.8 -30 0 0 +Andradite -5.2 94.4 1 -10.7 103.8 -30 0 0 +Kyanite -10.17 -53.9 1.268 -17.44 53.9 -30 0 0 +Staurolite -6.9 18.9 1 -12.2 56.6 -14.9 47.2 -0.3 +Epidote -10.6 71.1 0.338 -11.99 70.7 -17.33 79.1 -0.556 +Zoisite -7.5 66.1 0.5 -11.2 66.1 -30 0 0 # -Cordierite -3.8 113.3 1 -11.2 28.3 -30 0 0 # Table 25 -Tourmaline -6.5 75.5 1 -11.2 85 -30 0 0 +Cordierite -3.8 113.3 1 -11.2 28.3 -30 0 0 # Table 25 +Tourmaline -6.5 75.5 1 -11.2 85 -30 0 0 # -augite -6.82 78 0.7 -11.97 78 -30 0 0 # Table 26 -bronzite -8.3 47.2 0.65 -11.7 66.1 -30 0 0 -diopside -6.36 96.1 0.71 -11.11 40.6 -30 0 0 -enstatite -9.02 80 0.6 -12.72 80 -30 0 0 -jadeite -6 132.2 0.7 -9.5 94.4 -30 0 0 -spodumene -4.6 94.4 0.7 -9.3 66.1 -30 0 0 -wollastonite -5.37 54.7 0.4 -8.88 54.7 -30 0 0 +augite -6.82 78 0.7 -11.97 78 -30 0 0 # Table 26 +bronzite -8.3 47.2 0.65 -11.7 66.1 -30 0 0 +diopside -6.36 96.1 0.71 -11.11 40.6 -30 0 0 +enstatite -9.02 80 0.6 -12.72 80 -30 0 0 +jadeite -6 132.2 0.7 -9.5 94.4 -30 0 0 +spodumene -4.6 94.4 0.7 -9.3 66.1 -30 0 0 +wollastonite -5.37 54.7 0.4 -8.88 54.7 -30 0 0 # -anthophyllite -11.94 51 0.44 -14.24 51 -30 0 0 # Table 27 -glaucophane -5.6 85 0.7 -10.1 94.4 -30 0 0 -hornblende -7 75.5 0.6 -10.3 94.4 -30 0 0 -riebeckite -7.7 56.6 0.7 -12.2 47.2 -30 0 0 -tremolite -8.4 18.9 0.7 -10.6 94.4 -30 0 0 +anthophyllite -11.94 51 0.44 -14.24 51 -30 0 0 # Table 27 +glaucophane -5.6 85 0.7 -10.1 94.4 -30 0 0 +hornblende -7 75.5 0.6 -10.3 94.4 -30 0 0 +riebeckite -7.7 56.6 0.7 -12.2 47.2 -30 0 0 +tremolite -8.4 18.9 0.7 -10.6 94.4 -30 0 0 # -biotite -9.84 22 0.525 -12.55 22 -30 0 0 # Table 28 -glauconite -4.8 85 0.7 -9.1 85 -30 0 0 -muscovite -11.85 22 0.37 -13.55 22 -14.55 22 -0.22 -muscovite -30 0 0 -13 22 -30 0 0 -paragonite -30 0 0 -13 22 -30 0 0 -phlogopite -30 0 0 -12.4 29 -30 0 0 -pyrophyllite -30 0 0 -12.4 29 -30 0 0 +biotite -9.84 22 0.525 -12.55 22 -30 0 0 # Table 28 +glauconite -4.8 85 0.7 -9.1 85 -30 0 0 +muscovite -11.85 22 0.37 -13.55 22 -14.55 22 -0.22 +muscovite -30 0 0 -13 22 -30 0 0 +paragonite -30 0 0 -13 22 -30 0 0 +phlogopite -30 0 0 -12.4 29 -30 0 0 +pyrophyllite -30 0 0 -12.4 29 -30 0 0 # -kaolinite -11.31 65.9 0.777 -13.18 22.2 -17.05 17.9 -0.472 # Table 29 -montmorillonite -12.71 48 0.22 -14.41 48 -14.41 48 -0.13 # Montmorillonite, K0.318(Si3.975Al0.025)(Al1.509Fe0.205Mg0.283)(OH)2. -smectite -10.98 23.6 0.34 -12.78 35 -16.52 58.9 -0.4 # Smectite, K0.04Ca0.5(Al2.8Fe0.53Mg0.7)(Si7.65Al0.35)O20(OH)4. +kaolinite -11.31 65.9 0.777 -13.18 22.2 -17.05 17.9 -0.472 # Table 29 +montmorillonite -12.71 48 0.22 -14.41 48 -14.41 48 -0.13 # Montmorillonite, K0.318(Si3.975Al0.025)(Al1.509Fe0.205Mg0.283)(OH)2. +smectite -10.98 23.6 0.34 -12.78 35 -16.52 58.9 -0.4 # Smectite, K0.04Ca0.5(Al2.8Fe0.53Mg0.7)(Si7.65Al0.35)O20(OH)4. # -lizardite -5.7 75.5 0.8 -12.4 56.6 -30 0 0 # Table 30 -chrysotile -30 0 0 -12 73.5 -13.58 73.5 -0.23 -chlorite(14A) -11.11 88 0.5 -12.52 88 -30 0 0 -talc -30 0 0 -12 42 -30 0 0 -prehnite -10.66 80.5 0.256 -13.16 93.4 -14.86 93.4 -0.2 +lizardite -5.7 75.5 0.8 -12.4 56.6 -30 0 0 # Table 30 +chrysotile -30 0 0 -12 73.5 -13.58 73.5 -0.23 +chlorite(14A) -11.11 88 0.5 -12.52 88 -30 0 0 +talc -30 0 0 -12 42 -30 0 0 +prehnite -10.66 80.5 0.256 -13.16 93.4 -14.86 93.4 -0.2 # -goethite -30 0 0 -7.94 86.5 -30 0 0 # Table 31 -hematite -9.39 66.2 1 -14.6 66.2 -30 0 0 -magnetite -8.59 18.6 0.279 -10.78 18.6 -30 0 0 -ilmenite -8.35 37.9 0.421 -11.16 37.9 -30 0 0 -uraninite -30 0 0 -7.98 32 -30 0 0 +goethite -30 0 0 -7.94 86.5 -30 0 0 # Table 31 +hematite -9.39 66.2 1 -14.6 66.2 -30 0 0 +magnetite -8.59 18.6 0.279 -10.78 18.6 -30 0 0 +ilmenite -8.35 37.9 0.421 -11.16 37.9 -30 0 0 +uraninite -30 0 0 -7.98 32 -30 0 0 # -brucite -4.73 59 0.5 -8.24 42 -30 0 0 # Table 32 -gibbsite -7.65 47.5 0.992 -11.5 61.2 -16.65 80.1 -0.784 -diaspore -30 0 0 -13.33 47.5 -23.6 47.5 -1.503 +brucite -4.73 59 0.5 -8.24 42 -30 0 0 # Table 32 +gibbsite -7.65 47.5 0.992 -11.5 61.2 -16.65 80.1 -0.784 +diaspore -30 0 0 -13.33 47.5 -23.6 47.5 -1.503 # -anglesite -5.58 31.3 0.298 -6.5 31.3 -30 0 0 # Table 34 -anhydrite -30 0 0 -3.19 14.3 -30 0 0 -gypsum -30 0 0 -2.79 0 -30 0 0 -barite -6.9 30.8 0.22 -7.9 30.8 -30 0 0 -celestite -5.66 23.8 0.109 -30 0 -30 0 0 +anglesite -5.58 31.3 0.298 -6.5 31.3 -30 0 0 # Table 34 +anhydrite -30 0 0 -3.19 14.3 -30 0 0 +gypsum -30 0 0 -2.79 0 -30 0 0 +barite -6.9 30.8 0.22 -7.9 30.8 -30 0 0 +celestite -5.66 23.8 0.109 -30 0 -30 0 0 # -hydroxyapatite -4.29 250 0.171 -6 250 -30 0 0 # Table 36 -fluorapatite -3.73 250 0.613 -8 250 -30 0 0 +hydroxyapatite -4.29 250 0.171 -6 250 -30 0 0 # Table 36 +fluorapatite -3.73 250 0.613 -8 250 -30 0 0 # -halite -30 0 0 -0.21 7.4 -30 0 0 # Table 37 -fluorite -7.14 73 1 -13.79 73 -30 0 0 +halite -30 0 0 -0.21 7.4 -30 0 0 # Table 37 +fluorite -7.14 73 1 -13.79 73 -30 0 0 # # Acid Neutral P_CO2 # log K E n(H+) log K E log K E n(P_CO2) Table # ================================================================================ -calcite -0.3 14.4 1 -5.81 23.5 -3.48 35.4 1 33 # specify Table number for P_CO2^n(P_CO2) -dawsonite -30 0 0 -7 62.8 -30 0 0 33 -dolomite(d) -3.19 36.1 0.5 -7.53 52.2 -5.11 34.8 0.5 33 -dolomite -3.76 56.7 0.5 -8.6 95.3 -5.37 45.7 0.5 33 -magnesite -6.38 14.4 1 -9.34 23.5 -5.22 62.8 1 33 +calcite -0.3 14.4 1 -5.81 23.5 -3.48 35.4 1 33 # specify Table number for P_CO2^n(P_CO2) +dawsonite -30 0 0 -7 62.8 -30 0 0 33 +dolomite(d) -3.19 36.1 0.5 -7.53 52.2 -5.11 34.8 0.5 33 +dolomite -3.76 56.7 0.5 -8.6 95.3 -5.37 45.7 0.5 33 +magnesite -6.38 14.4 1 -9.34 23.5 -5.22 62.8 1 33 # # Acid and Fe+3 Neutral and O2 Base # log K E n(H+) n(Fe+3) log K E n(O2) log K E n(OH-) Table # ========================================================================================= -pyrite -7.52 56.9 -0.5 0.5 -4.55 56.9 0.5 -30 0 0 35 # specify Table number for Fe+3 and O2 -pyrrhotite(Mc) -8.04 50.8 -0.597 0.355 -30 0 0 -30 0 0 35 -pyrrhotite(Hx) -6.79 63 -0.09 0.356 -30 0 0 -30 0 0 35 -As2S3(a) -30 0 0 0 -9.83 8.7 0.18 -17.39 8.7 -1.208 35 +pyrite -7.52 56.9 -0.5 0.5 -4.55 56.9 0.5 -30 0 0 35 # specify Table number for Fe+3 and O2 +pyrrhotite(Mc) -8.04 50.8 -0.597 0.355 -30 0 0 -30 0 0 35 +pyrrhotite(Hx) -6.79 63 -0.09 0.356 -30 0 0 -30 0 0 35 +As2S3(a) -30 0 0 0 -9.83 8.7 0.18 -17.39 8.7 -1.208 35 RATE_PARAMETERS_SVD # Table 4: E's Table 3: H+-reaction H2O-reaction CO2-reaction Organic_acids OH--reaction Table 5 # H+ H2O CO2 Organic acids OH- pkH nH yAl CAl xBC CBC pkH2O yAl CAl xBC CBC zSi CSi pkCO2 nCO2 pkOrg nOrg COrg pkOH- wOH- yAl CAl xBC CBC zSi CSi # Num Mineral Formula # ================================================================================================================================================================================================================================================================================================= -Albite 3350 2500 1680 1200 3100 14.6 0.5 0.4 0.4 0.4 0.5 16.8 0.15 4 0.15 200 3 900 16.05 0.6 14.7 0.5 5 15.4 0.3 0.1 12 0.5 5 3 900 # 1.6 Albite NaAlSi3O8 -Quartz 3890 0 2200 2000 3320 18.4 0.3 0.3 5 0 500 17.8 0 5 0 5000 4 900 18 0.5 16.3 0.5 5 14.1 0.3 0.4 200 0 5000 1 900 # 8.3 Quartz SiO2 +Albite 3350 2500 1680 1200 3100 14.6 0.5 0.4 0.4 0.4 0.5 16.8 0.15 4 0.15 200 3 900 16.05 0.6 14.7 0.5 5 15.4 0.3 0.1 12 0.5 5 3 900 # 1.6 Albite NaAlSi3O8 +Quartz 3890 0 2200 2000 3320 18.4 0.3 0.3 5 0 500 17.8 0 5 0 5000 4 900 18 0.5 16.3 0.5 5 14.1 0.3 0.4 200 0 5000 1 900 # 8.3 Quartz SiO2 RATE_PARAMETERS_HERMANSKA From a4a7ecab5bd672526d3d44f1542d8f588ffe10fc Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Thu, 6 Jun 2024 21:28:38 -0600 Subject: [PATCH 34/57] Tony's change to Sr and NH4, SC_Ohm and rate_xmpls, basicsubs.cpp error --- Amm.dat | 4 ++-- phreeqc.dat | 6 +++--- phreeqc_rates.dat | 19 +++++++++---------- pitzer.dat | 2 +- 4 files changed, 15 insertions(+), 16 deletions(-) diff --git a/Amm.dat b/Amm.dat index 2ae946d5..d6094609 100644 --- a/Amm.dat +++ b/Amm.dat @@ -112,7 +112,7 @@ Sr+2 = Sr+2 -gamma 5.26 0.121 -Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97 -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 - -dw 0.794e-9 160 0.68 0.767 1e-9 0.912 + -dw 0.794e-9 149 0.805 1.961 1e-9 0.7876 Ba+2 = Ba+2 -gamma 5 0 -gamma 4 0.153 # Barite solubility @@ -159,7 +159,7 @@ AmmH+ = AmmH+ -gamma 2.5 0 -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 - -dw 1.98e-9 178 3.747 0 1.22 + -dw 1.98e-9 203 1.47 2.644 6.81e-2 H3BO3 = H3BO3 -Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt -dw 1.1e-9 diff --git a/phreeqc.dat b/phreeqc.dat index c8e0f4c7..e2af2693 100644 --- a/phreeqc.dat +++ b/phreeqc.dat @@ -113,7 +113,7 @@ Sr+2 = Sr+2 -gamma 5.26 0.121 -Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97 -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 - -dw 0.794e-9 160 0.68 0.767 1e-9 0.912 + -dw 0.794e-9 149 0.805 1.961 1e-9 0.7876 Ba+2 = Ba+2 -gamma 5 0 -gamma 4 0.153 # Barite solubility @@ -160,7 +160,7 @@ NO3- = NO3- # -gamma 2.5 0 # -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 # -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 -# -dw 1.98e-9 178 3.747 0 1.220 +# -dw 1.98e-9 203 1.47 2.644 6.81e-2 H3BO3 = H3BO3 -Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt -dw 1.1e-9 @@ -307,7 +307,7 @@ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O -gamma 2.5 0 -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 - -dw 1.98e-9 178 3.747 0 1.22 + -dw 1.98e-9 203 1.47 2.644 6.81e-2 #AmmH+ = Amm + H+ NH4+ = NH3 + H+ diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat index d11dd870..9926adb6 100644 --- a/phreeqc_rates.dat +++ b/phreeqc_rates.dat @@ -113,7 +113,7 @@ Sr+2 = Sr+2 -gamma 5.26 0.121 -Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97 -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 - -dw 0.794e-9 160 0.68 0.767 1e-9 0.912 + -dw 0.794e-9 149 0.805 1.961 1e-9 0.7876 Ba+2 = Ba+2 -gamma 5 0 -gamma 4 0.153 # Barite solubility @@ -160,7 +160,7 @@ NO3- = NO3- # -gamma 2.5 0 # -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 # -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 -# -dw 1.98e-9 178 3.747 0 1.220 +# -dw 1.98e-9 203 1.47 2.644 6.81e-2 H3BO3 = H3BO3 -Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt -dw 1.1e-9 @@ -307,8 +307,7 @@ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O -gamma 2.5 0 -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 - -dw 1.98e-9 178 3.747 0 1.22 - + -dw 1.98e-9 203 1.47 2.644 6.81e-2 #AmmH+ = Amm + H+ NH4+ = NH3 + H+ -log_k -9.252 @@ -2982,7 +2981,7 @@ Wollastonite -6.97 700 56 0.4 0 0 # EXCHANGE_MASTER_SPECIES # X_montm_mg X_montm_mg-0.34 # EXCHANGE_SPECIES -# # The Gapon formulation is easiest... +# # The Gapon formulation is easiest, with constants from Montmorillonite(Mg..) in PHASES # X_montm_mg-0.34 = X_montm_mg-0.34 # 0.34 Na+ + X_montm_mg-0.34 = Na0.34X_montm_mg; log_k -3.411 # 0 # # 0.34 K+ + X_montm_mg-0.34 = K0.34X_montm_mg; log_k -2.83 # 0.581 # @@ -2991,13 +2990,13 @@ Wollastonite -6.97 700 56 0.4 0 0 # # # The divalent cations have rather low log_k, cf. A&P, p.254, log_k Ca0.5X ~ log_k KX # # # uncomment the following lines to see the effect... -# # 0.17 Mg+2 + X_montm_mg-0.34 = Mg0.17X_montm_mg; log_k -2.73 +# # 0.17 Mg+2 + X_montm_mg-0.34 = Mg0.17X_montm_mg; log_k -2.86 # # 0.17 Ca+2 + X_montm_mg-0.34 = Ca0.17X_montm_mg; log_k -2.83 # # # also adapt the log_k`s of the solids... # # PHASES # # Montmorillonite(MgMg) # # Mg0.17Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.510Mg+2 + 4H4SiO4 - # # log_k 2.73 + # # log_k 2.86 # # Montmorillonite(MgCa) # # Ca0.17Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.170Ca+2 + 0.340Mg+2 + 4H4SiO4 # # log_k 2.83 @@ -3008,8 +3007,8 @@ Wollastonite -6.97 700 56 0.4 0 0 # # 0.17 Mg+2 + X_montm_mg-0.34 = Mg0.17X_montm_mg; log_k -3.708e10 # # 0.17 Ca+2 + X_montm_mg-0.34 = Ca0.17X_montm_mg; log_k -4.222e10 # # # write the Gaines-Thomas formulas... -# # 0.34 Mg+2 + 2 X_montm_mg-0.34 = Mg0.34X_montm_mg2 ; log_k -7.416 # -0.297 # -# # 0.34 Ca+2 + 2 X_montm_mg-0.34 = Ca0.34X_montm_mg2 ; log_k -8.444 # -0.811 # +# # 0.34 Mg+2 + 2 X_montm_mg-0.34 = Mg0.34X_montm_mg2 ; log_k -7.416 # -0.297 # +# # 0.34 Ca+2 + 2 X_montm_mg-0.34 = Ca0.34X_montm_mg2 ; log_k -8.444 # -0.811 # # # # The default exchanger X can be used, uncomment the follwing lines # # # redefine f_Na in the rate... @@ -3021,7 +3020,7 @@ Wollastonite -6.97 700 56 0.4 0 0 # # 20 rate = RATE_HERMANSKA("Montmorillonite") / f_Na # # 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 # # 40 SAVE area * rate * affinity * TIME -# # -end +# # -end # # # adapt log_k`s of the solids with default exchanger X: # # PHASES # # Montmorillonite(MgK) diff --git a/pitzer.dat b/pitzer.dat index c77909a7..4cdc7de2 100644 --- a/pitzer.dat +++ b/pitzer.dat @@ -79,7 +79,7 @@ Ca+2 = Ca+2 Sr+2 = Sr+2 -Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97 -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 - -dw 0.794e-9 160 0.68 0.767 1e-9 0.912 + -dw 0.794e-9 149 0.805 1.961 1e-9 0.7876 Ba+2 = Ba+2 -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768 From 9064885f78fbfa26851960752574de7ae2333b0e Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Fri, 7 Jun 2024 08:32:17 -0600 Subject: [PATCH 35/57] 20240607 database2.zip from Tony --- Amm.dat | 31 +-- phreeqc.dat | 22 +- phreeqc_rates.dat | 100 ++++----- pitzer.dat | 534 +++++++++++++++++++++++----------------------- 4 files changed, 337 insertions(+), 350 deletions(-) diff --git a/Amm.dat b/Amm.dat index d6094609..fbe7b75f 100644 --- a/Amm.dat +++ b/Amm.dat @@ -43,8 +43,8 @@ N NO3- 0 N 14.0067 N(+5) NO3- 0 NO3 N(+3) NO2- 0 NO2 N(0) N2 0 N -#N(-3) NH4+ 0 NH4 14.0067 -Amm AmmH+ 0 AmmH 17.031 +#N(-3) NH4+ 0 NH4 14.0067 +Amm AmmH+ 0 AmmH 17.031 B H3BO3 0 B 10.81 P PO4-3 2 P 30.9738 F F- 0 F 18.9984 @@ -62,12 +62,13 @@ Oxg Oxg 0 Oxg 32 # O2 gas Mtg Mtg 0 Mtg 16.032 # CH4 gas Sg H2Sg 0 H2Sg 32.064 # H2S gas Ntg Ntg 0 Ntg 28.0134 # N2 gas + SOLUTION_SPECIES H+ = H+ -gamma 9 0 -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4 - -dw 9.31e-9 838 16.315 0 2.376 24.01 0 -# Dw(25 C) dw_T a a2 visc a3 a_v_dif + -dw 9.31e-9 823 5.55 0 3.07 24.01 0 +# Dw(25 C) dw_T a a2 visc a3 a_v_dif # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif @@ -300,19 +301,23 @@ NO3- + 2 H+ + 2 e- = NO2- + H2O -delta_h -312.13 kcal -Vm 7 # Pray et al., 1952, IEC 44 1146 -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 +#NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O +# -log_k 119.077 +# -delta_h -187.055 kcal +# -gamma 2.5 0 +# -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 +# -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 +# -dw 1.98e-9 203 1.47 2.644 6.81e-2 AmmH+ = Amm + H+ +#NH4+ = NH3 + H+ -log_k -9.252 -delta_h 12.48 kcal -analytic 0.6322 -0.001225 -2835.76 -Vm 6.69 2.8 3.58 -2.88 1.43 -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 -dw 2.28e-9 -#NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O -# -log_k 119.077 -# -delta_h -187.055 kcal -# -gamma 2.5 0 -# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 AmmH+ + SO4-2 = AmmHSO4- +#NH4+ + SO4-2 = NH4SO4- -gamma 6.54 -0.08 -log_k 1.106; -delta_h 4.3 kcal -Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339 @@ -669,7 +674,7 @@ H4SiO4 = H3SiO4- + H+ -delta_h 6.12 kcal -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669 -gamma 4 0 - -Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt H2O in a1 + -Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt + H2O in a1 H4SiO4 = H2SiO4-2 + 2 H+ -log_k -23 -delta_h 17.6 kcal @@ -1236,6 +1241,8 @@ CH4(g) -T_c 190.6; -P_c 45.4; -Omega 0.008 Amm(g) Amm = Amm +#NH3(g) +# NH3 = NH3 -log_k 1.7966 -analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192 -T_c 405.6; -P_c 111.3; -Omega 0.25 @@ -1345,6 +1352,7 @@ EXCHANGE_SPECIES # -gamma 9.0 0 AmmH+ + X- = AmmHX +# NH4+ + X- = NH4X -log_k 0.6 -gamma 2.5 0 -delta_h -2.4 # Laudelout et al., 1968 @@ -1583,7 +1591,6 @@ HCl H+ 1 Cl- 1 H2SO4 H+ 2 SO4-2 1 HBr H+ 1 Br- 1 - RATES ########### @@ -1657,7 +1664,7 @@ K-feldspar 1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar 3 REM PARM(2) = Adjusts lab rate to field rate -4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) +4 REM temp corr: from A&P, p. 162: E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) 5 REM K-Feldspar parameters 10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3 20 RESTORE 10 diff --git a/phreeqc.dat b/phreeqc.dat index e2af2693..305e0828 100644 --- a/phreeqc.dat +++ b/phreeqc.dat @@ -67,8 +67,8 @@ SOLUTION_SPECIES H+ = H+ -gamma 9 0 -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4 - -dw 9.31e-9 838 16.315 0 2.376 24.01 0 -# Dw(25 C) dw_T a a2 visc a3 a_v_dif + -dw 9.31e-9 823 5.55 0 3.07 24.01 0 +# Dw(25 C) dw_T a a2 visc a3 a_v_dif # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif @@ -156,10 +156,10 @@ NO3- = NO3- -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 -viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381 -dw 1.9e-9 104 1.11 -#AmmH+ = AmmH+ -# -gamma 2.5 0 -# -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 -# -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 +# AmmH+ = AmmH+ +# -gamma 2.5 0 +# -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 +# -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 # -dw 1.98e-9 203 1.47 2.644 6.81e-2 H3BO3 = H3BO3 -Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt @@ -308,7 +308,6 @@ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 -dw 1.98e-9 203 1.47 2.644 6.81e-2 - #AmmH+ = Amm + H+ NH4+ = NH3 + H+ -log_k -9.252 @@ -317,11 +316,6 @@ NH4+ = NH3 + H+ -Vm 6.69 2.8 3.58 -2.88 1.43 -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 -dw 2.28e-9 -#NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O -# -log_k 119.077 -# -delta_h -187.055 kcal -# -gamma 2.5 0 -# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 #AmmH+ + SO4-2 = AmmHSO4- NH4+ + SO4-2 = NH4SO4- -gamma 6.54 -0.08 @@ -680,7 +674,7 @@ H4SiO4 = H3SiO4- + H+ -delta_h 6.12 kcal -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669 -gamma 4 0 - -Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt H2O in a1 + -Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt + H2O in a1 H4SiO4 = H2SiO4-2 + 2 H+ -log_k -23 -delta_h 17.6 kcal @@ -1670,7 +1664,7 @@ K-feldspar 1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar 3 REM PARM(2) = Adjusts lab rate to field rate -4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) +4 REM temp corr: from A&P, p. 162: E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) 5 REM K-Feldspar parameters 10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3 20 RESTORE 10 diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat index 9926adb6..0d2a2bc5 100644 --- a/phreeqc_rates.dat +++ b/phreeqc_rates.dat @@ -44,7 +44,7 @@ N(+5) NO3- 0 N N(+3) NO2- 0 N N(0) N2 0 N N(-3) NH4+ 0 N 14.0067 -#Amm AmmH+ 0 AmmH 17.031 +#Amm AmmH+ 0 AmmH 17.031 B H3BO3 0 B 10.81 P PO4-3 2 P 30.9738 F F- 0 F 18.9984 @@ -67,8 +67,8 @@ SOLUTION_SPECIES H+ = H+ -gamma 9 0 -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4 - -dw 9.31e-9 838 16.315 0 2.376 24.01 0 -# Dw(25 C) dw_T a a2 visc a3 a_v_dif + -dw 9.31e-9 823 5.55 0 3.07 24.01 0 +# Dw(25 C) dw_T a a2 visc a3 a_v_dif # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif @@ -156,11 +156,11 @@ NO3- = NO3- -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 -viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381 -dw 1.9e-9 104 1.11 -#AmmH+ = AmmH+ -# -gamma 2.5 0 -# -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 -# -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 -# -dw 1.98e-9 203 1.47 2.644 6.81e-2 +# AmmH+ = AmmH+ + # -gamma 2.50 + # -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 + # -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 + # -dw 1.98e-9 203 1.47 2.644 6.81e-2 H3BO3 = H3BO3 -Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt -dw 1.1e-9 @@ -203,7 +203,7 @@ Mtg = Mtg # CH4 -Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125 -dw 1.85e-9 Ntg = Ntg # N2 - -Vm 7 # Pray et al., 1952, IEC 44 1146 + -Vm 7 # Pray et al., 1952, IEC 44, 1146 -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 H2Sg = H2Sg # H2S -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 @@ -316,11 +316,6 @@ NH4+ = NH3 + H+ -Vm 6.69 2.8 3.58 -2.88 1.43 -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 -dw 2.28e-9 -#NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O -# -log_k 119.077 -# -delta_h -187.055 kcal -# -gamma 2.5 0 -# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 #AmmH+ + SO4-2 = AmmHSO4- NH4+ + SO4-2 = NH4SO4- -gamma 6.54 -0.08 @@ -1247,7 +1242,7 @@ CH4(g) #Amm(g) # Amm = Amm NH3(g) - NH3 = NH3 + NH3 = NH3 -log_k 1.7966 -analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192 -T_c 405.6; -P_c 111.3; -Omega 0.25 @@ -1574,27 +1569,27 @@ SURFACE_SPECIES Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69 MEAN_GAMMAS -CaCl2 Ca+2 1 Cl- 2 -CaSO4 Ca+2 1 SO4-2 1 -CaCO3 Ca+2 1 CO3-2 1 -Ca(OH)2 Ca+2 1 OH- 2 -MgCl2 Mg+2 1 Cl- 2 -MgSO4 Mg+2 1 SO4-2 1 -MgCO3 Mg+2 1 CO3-2 1 -Mg(OH)2 Mg+2 1 OH- 2 -NaCl Na+ 1 Cl- 1 -Na2SO4 Na+ 2 SO4-2 1 -NaHCO3 Na+ 1 HCO3- 1 -Na2CO3 Na+ 2 CO3-2 1 -NaOH Na+ 1 OH- 1 -KCl K+ 1 Cl- 1 -K2SO4 K+ 2 SO4-2 1 -HCO3 K+ 1 HCO3- 1 -K2CO3 K+ 2 CO3-2 1 -KOH K+ 1 OH- 1 -HCl H+ 1 Cl- 1 -H2SO4 H+ 2 SO4-2 1 -HBr H+ 1 Br- 1 +CaCl2 Ca+2 1 Cl- 2 +CaSO4 Ca+2 1 SO4-2 1 +CaCO3 Ca+2 1 CO3-2 1 +Ca(OH)2 Ca+2 1 OH- 2 +MgCl2 Mg+2 1 Cl- 2 +MgSO4 Mg+2 1 SO4-2 1 +MgCO3 Mg+2 1 CO3-2 1 +Mg(OH)2 Mg+2 1 OH- 2 +NaCl Na+ 1 Cl- 1 +Na2SO4 Na+ 2 SO4-2 1 +NaHCO3 Na+ 1 HCO3- 1 +Na2CO3 Na+ 2 CO3-2 1 +NaOH Na+ 1 OH- 1 +KCl K+ 1 Cl- 1 +K2SO4 K+ 2 SO4-2 1 +HCO3 K+ 1 HCO3- 1 +K2CO3 K+ 2 CO3-2 1 +KOH K+ 1 OH- 1 +HCl H+ 1 Cl- 1 +H2SO4 H+ 2 SO4-2 1 +HBr H+ 1 Br- 1 RATES @@ -1669,7 +1664,7 @@ K-feldspar 1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar 3 REM PARM(2) = Adjusts lab rate to field rate -4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) +4 REM temp corr: from A&P, p. 162: E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) 5 REM K-Feldspar parameters 10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3 20 RESTORE 10 @@ -2523,7 +2518,7 @@ Labradorite -7.87 42.1 0.626 -10.91 45.2 -30 0 0 Bytownite -5.85 29.3 1.018 -9.82 31.5 -30 0 0 Anorthite -3.5 16.6 1.411 -9.12 17.8 -30 0 0 # -K-feldspar -10.06 51.7 0.5 -12.41 38 -21.2 94.1 -0.823 # Table 14 +K-feldspar -10.06 51.7 0.5 -12.41 38 -21.2 94.1 -0.823 # Table 15 # Nepheline -2.73 62.9 1.13 -8.56 65.4 -10.76 37.8 -0.2 # Table 18 Leucite -6 132.2 0.7 -9.2 75.5 -10.66 56.6 -0.2 @@ -2901,48 +2896,39 @@ Wollastonite -6.97 700 56 0.4 0 0 # END # RATES -# Quartz_Rimstidt_Barnes -# #1 rem Specific rate k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol, Rimstidt and Barnes, 1980, GCA 44, 1683 +# Quartz_Rimstidt +# #1 rem Specific rate k = 10^-13.34 mol/m2/s (25 C), Ea = 74 kJ/mol, Rimstidt, 2015, GCA 167, 195 # 5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent # 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END -# 20 rate = 10^-(13.7 + 4700 * (1 / 298 - 1 / TK)) * (1 + 1500*tot("Na")) # salt correction, Dove and Rimstidt, MSA Rev. 29, 259 +# 20 rate = 10^-(13.3 + 4700 * (1 / 298 - 1 / TK)) * (1 + 1500*tot("Na")) # salt correction, Dove and Rimstidt, 1994, MSA Rev. 29, 259 +# 20 rate = 10^-(13.3 + 4700 * (1 / 298 - 1 / TK)) + 11.2e3 * act("Na+")^0.33 * act("OH-")^0.44 * exp(-71.6/(8.314e-3 * TK)) # salt correction, Rimstidt, 2015, GCA 167, 195 # 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 # 40 SAVE area * rate * affinity * TIME # -end # USE solution 1 # KINETICS 1 -# Quartz_Rimstidt_Barnes +# Quartz_Rimstidt # -formula SiO2 # -parms 0 6 1 0.67 # -time 0.1 10*1 year # USER_GRAPH 3 -# -headings H Rimstidt.et.al +# -headings H Rimstidt # END # SOLUTION 1 -# pH 7 charge; Na 30; Cl 30 +# pH 7 charge; Na 1; Cl 1 # KINETICS 1 -# Quartz_Svd +# Quartz_Rimstidt # -formula SiO2 # -parms 0 6 1 0.67 # -time 0.1 10*1 year # USER_GRAPH 3 -# -headings H Sverdup_NaCl -# END - -# USE solution 1 -# KINETICS 1 -# Quartz_Rimstidt_Barnes -# -formula SiO2 -# -parms 0 6 1 0.67 -# -time 0.1 10*1 year -# USER_GRAPH 3 -# -headings H Rimstidt.et.al._NaCl +# -headings H Rimstidt_1.mM.NaCl # END # # Example input file for calculating kinetic dissolution of Montmorillonite, -# # a solid solution with exchangeable cations reacting fast +# # a solid solution with exchangeable cations reacting fast; # # their ratios are related to the changing solution composition, # # and their amounts are connected to the kinetic reacting TOT layer. # # diff --git a/pitzer.dat b/pitzer.dat index 4cdc7de2..9a477922 100644 --- a/pitzer.dat +++ b/pitzer.dat @@ -40,8 +40,8 @@ Ntg Ntg 0 Ntg 28.0134 # N2 gas SOLUTION_SPECIES H+ = H+ -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4 - -dw 9.31e-9 823 5.55 0 3.07 24.01 0 -# Dw(25 C) dw_T a a2 visc a3 a_v_dif + -dw 9.31e-9 823 5.55 0 3.07 24.01 0 +# Dw(25 C) dw_T a a2 visc a3 a_v_dif # Dw(TK) = 9.31e-9 * exp(823 / TK - 823 / 298.15) * viscos_0_25 / viscos_0_tc # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif @@ -195,7 +195,7 @@ Mg+2 + CO3-2 = MgCO3 H4SiO4 = H3SiO4- + H+ -log_k -9.83; -delta_h 6.12 kcal -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669 - -Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt H2O in a1 + -Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt + H2O in a1 H4SiO4 = H2SiO4-2 + 2 H+ -log_k -23; -delta_h 17.6 kcal -analytic -294.0184 -0.07265 11204.49 108.18466 -1119669 @@ -515,277 +515,277 @@ H2Sg(g) T_c 373.2; -P_c 88.2; -Omega 0.1 PITZER -B0 - B(OH)4- K+ 0.035 - B(OH)4- Na+ -0.0427 - B3O3(OH)4- K+ -0.13 - B3O3(OH)4- Na+ -0.056 - B4O5(OH)4-2 K+ -0.022 - B4O5(OH)4-2 Na+ -0.11 - Ba+2 Br- 0.31455 0 0 -0.33825E-3 - Ba+2 Cl- 0.5268 0 0 0 0 4.75e4 # ref. 3 - Ba+2 OH- 0.17175 - Br- H+ 0.196 0 0 -2.049E-4 - Br- K+ 0.0569 0 0 7.39E-4 - Br- Li+ 0.1748 0 0 -1.819E-4 - Br- Mg+2 0.4327 0 0 -5.625E-5 - Br- Na+ 0.0973 0 0 7.692E-4 - Br- Sr+2 0.331125 0 0 -0.32775E-3 - Ca+2 Br- 0.3816 0 0 -5.2275E-4 - Ca+2 Cl- 0.3159 0 0 -3.27e-4 1.4e-7 # ref. 3 - Ca+2 HCO3- 0.4 - Ca+2 HSO4- 0.2145 - Ca+2 OH- -0.1747 - Ca+2 SO4-2 0 # ref. 3 - CaB(OH)4+ Cl- 0.12 - Cl- Fe+2 0.335925 - Cl- H+ 0.1775 0 0 -3.081E-4 - Cl- K+ 0.04808 -758.48 -4.7062 0.010072 -3.7599e-6 # ref. 3 - Cl- Li+ 0.1494 0 0 -1.685E-4 - Cl- Mg+2 0.351 0 0 -9.32e-4 5.94e-7 # ref. 3 - Cl- MgB(OH)4+ 0.16 - Cl- MgOH+ -0.1 - Cl- Mn+2 0.327225 - Cl- Na+ 7.534e-2 9598.4 35.48 -5.8731e-2 1.798e-5 -5e5 # ref. 3 - Cl- Sr+2 0.2858 0 0 0.717E-3 - CO3-2 K+ 0.1488 0 0 1.788E-3 - CO3-2 Na+ 0.0399 0 0 1.79E-3 - Fe+2 HSO4- 0.4273 - Fe+2 SO4-2 0.2568 - H+ HSO4- 0.2065 - H+ SO4-2 0.0298 - HCO3- K+ 0.0296 0 0 0.996E-3 - HCO3- Mg+2 0.329 - HCO3- Na+ -0.018 # ref. 3 new -analytic for calcite - HCO3- Sr+2 0.12 - HSO4- K+ -0.0003 - HSO4- Mg+2 0.4746 - HSO4- Na+ 0.0454 - K+ OH- 0.1298 - K+ SO4-2 3.17e-2 0 0 9.28e-4 # ref. 3 - Li+ OH- 0.015 - Li+ SO4-2 0.136275 0 0 0.5055E-3 - Mg+2 SO4-2 0.2135 -951 0 -2.34e-2 2.28e-5 # ref. 3 - Mn+2 SO4-2 0.2065 - Na+ OH- 0.0864 0 0 7E-4 - Na+ SO4-2 2.73e-2 0 -5.8 9.89e-3 0 -1.563e5 # ref. 3 - SO4-2 Sr+2 0.2 0 0 -2.9E-3 + B(OH)4- K+ 0.035 + B(OH)4- Na+ -0.0427 + B3O3(OH)4- K+ -0.13 + B3O3(OH)4- Na+ -0.056 + B4O5(OH)4-2 K+ -0.022 + B4O5(OH)4-2 Na+ -0.11 + Ba+2 Br- 0.31455 0 0 -0.33825E-3 + Ba+2 Cl- 0.5268 0 0 0 0 4.75e4 # ref. 3 + Ba+2 OH- 0.17175 + Br- H+ 0.196 0 0 -2.049E-4 + Br- K+ 0.0569 0 0 7.39E-4 + Br- Li+ 0.1748 0 0 -1.819E-4 + Br- Mg+2 0.4327 0 0 -5.625E-5 + Br- Na+ 0.0973 0 0 7.692E-4 + Br- Sr+2 0.331125 0 0 -0.32775E-3 + Ca+2 Br- 0.3816 0 0 -5.2275E-4 + Ca+2 Cl- 0.3159 0 0 -3.27e-4 1.4e-7 # ref. 3 + Ca+2 HCO3- 0.4 + Ca+2 HSO4- 0.2145 + Ca+2 OH- -0.1747 + Ca+2 SO4-2 0 # ref. 3 + CaB(OH)4+ Cl- 0.12 + Cl- Fe+2 0.335925 + Cl- H+ 0.1775 0 0 -3.081E-4 + Cl- K+ 0.04808 -758.48 -4.7062 0.010072 -3.7599e-6 # ref. 3 + Cl- Li+ 0.1494 0 0 -1.685E-4 + Cl- Mg+2 0.351 0 0 -9.32e-4 5.94e-7 # ref. 3 + Cl- MgB(OH)4+ 0.16 + Cl- MgOH+ -0.1 + Cl- Mn+2 0.327225 + Cl- Na+ 7.534e-2 9598.4 35.48 -5.8731e-2 1.798e-5 -5e5 # ref. 3 + Cl- Sr+2 0.2858 0 0 0.717E-3 + CO3-2 K+ 0.1488 0 0 1.788E-3 + CO3-2 Na+ 0.0399 0 0 1.79E-3 + Fe+2 HSO4- 0.4273 + Fe+2 SO4-2 0.2568 + H+ HSO4- 0.2065 + H+ SO4-2 0.0298 + HCO3- K+ 0.0296 0 0 0.996E-3 + HCO3- Mg+2 0.329 + HCO3- Na+ -0.018 # ref. 3 + new -analytic for calcite + HCO3- Sr+2 0.12 + HSO4- K+ -0.0003 + HSO4- Mg+2 0.4746 + HSO4- Na+ 0.0454 + K+ OH- 0.1298 + K+ SO4-2 3.17e-2 0 0 9.28e-4 # ref. 3 + Li+ OH- 0.015 + Li+ SO4-2 0.136275 0 0 0.5055E-3 + Mg+2 SO4-2 0.2135 -951 0 -2.34e-2 2.28e-5 # ref. 3 + Mn+2 SO4-2 0.2065 + Na+ OH- 0.0864 0 0 7E-4 + Na+ SO4-2 2.73e-2 0 -5.8 9.89e-3 0 -1.563e5 # ref. 3 + SO4-2 Sr+2 0.2 0 0 -2.9E-3 -B1 - B(OH)4- K+ 0.14 - B(OH)4- Na+ 0.089 - B3O3(OH)4- Na+ -0.91 - B4O5(OH)4-2 Na+ -0.4 - Ba+2 Br- 1.56975 0 0 6.78E-3 - Ba+2 Cl- 0.687 0 0 1.417e-2 # ref. 3 - Ba+2 OH- 1.2 - Br- H+ 0.3564 0 0 4.467E-4 - Br- K+ 0.2212 0 0 17.4E-4 - Br- Li+ 0.2547 0 0 6.636E-4 - Br- Mg+2 1.753 0 0 3.8625E-3 - Br- Na+ 0.2791 0 0 10.79E-4 - Br- Sr+2 1.7115 0 0 6.5325E-3 - Ca+2 Br- 1.613 0 0 6.0375E-3 - Ca+2 Cl- 1.614 0 0 7.63e-3 -8.19e-7 # ref. 3 - Ca+2 HCO3- 2.977 # ref. 3 new -analytic for calcite - Ca+2 HSO4- 2.53 - Ca+2 OH- -0.2303 - Ca+2 SO4-2 3.546 0 0 5.77e-3 # ref. 3 - Cl- Fe+2 1.53225 - Cl- H+ 0.2945 0 0 1.419E-4 - Cl- K+ 0.2168 0 -6.895 2.262e-2 -9.293e-6 -1e5 # ref. 3 - Cl- Li+ 0.3074 0 0 5.366E-4 - Cl- Mg+2 1.65 0 0 -1.09e-2 2.6e-5 # ref. 3 - Cl- MgOH+ 1.658 - Cl- Mn+2 1.55025 - Cl- Na+ 0.2769 1.377e4 46.8 -6.9512e-2 2e-5 -7.4823e5 # ref. 3 - Cl- Sr+2 1.667 0 0 2.8425E-3 - CO3-2 K+ 1.43 0 0 2.051E-3 - CO3-2 Na+ 1.389 0 0 2.05E-3 - Fe+2 HSO4- 3.48 - Fe+2 SO4-2 3.063 - H+ HSO4- 0.5556 - HCO3- K+ 0.25 0 0 1.104E-3 # ref. 3 - HCO3- Mg+2 0.6072 - HCO3- Na+ 0 # ref. 3 new -analytic for calcite - HSO4- K+ 0.1735 - HSO4- Mg+2 1.729 - HSO4- Na+ 0.398 - K+ OH- 0.32 - K+ SO4-2 0.756 -1.514e4 -80.3 0.1091 # ref. 3 - Li+ OH- 0.14 - Li+ SO4-2 1.2705 0 0 1.41E-3 - Mg+2 SO4-2 3.367 -5.78e3 0 -1.48e-1 1.576e-4 # ref. 3 - Mn+2 SO4-2 2.9511 - Na+ OH- 0.253 0 0 1.34E-4 - Na+ SO4-2 0.956 2.663e3 0 1.158e-2 0 -3.194e5 # ref. 3 - SO4-2 Sr+2 3.1973 0 0 27e-3 + B(OH)4- K+ 0.14 + B(OH)4- Na+ 0.089 + B3O3(OH)4- Na+ -0.91 + B4O5(OH)4-2 Na+ -0.4 + Ba+2 Br- 1.56975 0 0 6.78E-3 + Ba+2 Cl- 0.687 0 0 1.417e-2 # ref. 3 + Ba+2 OH- 1.2 + Br- H+ 0.3564 0 0 4.467E-4 + Br- K+ 0.2212 0 0 17.4E-4 + Br- Li+ 0.2547 0 0 6.636E-4 + Br- Mg+2 1.753 0 0 3.8625E-3 + Br- Na+ 0.2791 0 0 10.79E-4 + Br- Sr+2 1.7115 0 0 6.5325E-3 + Ca+2 Br- 1.613 0 0 6.0375E-3 + Ca+2 Cl- 1.614 0 0 7.63e-3 -8.19e-7 # ref. 3 + Ca+2 HCO3- 2.977 # ref. 3 + new -analytic for calcite + Ca+2 HSO4- 2.53 + Ca+2 OH- -0.2303 + Ca+2 SO4-2 3.546 0 0 5.77e-3 # ref. 3 + Cl- Fe+2 1.53225 + Cl- H+ 0.2945 0 0 1.419E-4 + Cl- K+ 0.2168 0 -6.895 2.262e-2 -9.293e-6 -1e5 # ref. 3 + Cl- Li+ 0.3074 0 0 5.366E-4 + Cl- Mg+2 1.65 0 0 -1.09e-2 2.6e-5 # ref. 3 + Cl- MgOH+ 1.658 + Cl- Mn+2 1.55025 + Cl- Na+ 0.2769 1.377e4 46.8 -6.9512e-2 2e-5 -7.4823e5 # ref. 3 + Cl- Sr+2 1.667 0 0 2.8425E-3 + CO3-2 K+ 1.43 0 0 2.051E-3 + CO3-2 Na+ 1.389 0 0 2.05E-3 + Fe+2 HSO4- 3.48 + Fe+2 SO4-2 3.063 + H+ HSO4- 0.5556 + HCO3- K+ 0.25 0 0 1.104E-3 # ref. 3 + HCO3- Mg+2 0.6072 + HCO3- Na+ 0 # ref. 3 + new -analytic for calcite + HSO4- K+ 0.1735 + HSO4- Mg+2 1.729 + HSO4- Na+ 0.398 + K+ OH- 0.32 + K+ SO4-2 0.756 -1.514e4 -80.3 0.1091 # ref. 3 + Li+ OH- 0.14 + Li+ SO4-2 1.2705 0 0 1.41E-3 + Mg+2 SO4-2 3.367 -5.78e3 0 -1.48e-1 1.576e-4 # ref. 3 + Mn+2 SO4-2 2.9511 + Na+ OH- 0.253 0 0 1.34E-4 + Na+ SO4-2 0.956 2.663e3 0 1.158e-2 0 -3.194e5 # ref. 3 + SO4-2 Sr+2 3.1973 0 0 27e-3 -B2 - Ca+2 Cl- -1.13 0 0 -0.0476 # ref. 3 - Ca+2 OH- -5.72 - Ca+2 SO4-2 -59.3 0 0 -0.443 -3.96e-6 # ref. 3 - Fe+2 SO4-2 -42 - HCO3- Na+ 8.22 0 0 -0.049 # ref. 3 new -analytic for calcite - Mg+2 SO4-2 -32.45 0 -3.236e3 21.812 -1.8859e-2 # ref. 3 - Mn+2 SO4-2 -40 - SO4-2 Sr+2 -54.24 0 0 -0.42 + Ca+2 Cl- -1.13 0 0 -0.0476 # ref. 3 + Ca+2 OH- -5.72 + Ca+2 SO4-2 -59.3 0 0 -0.443 -3.96e-6 # ref. 3 + Fe+2 SO4-2 -42 + HCO3- Na+ 8.22 0 0 -0.049 # ref. 3 + new -analytic for calcite + Mg+2 SO4-2 -32.45 0 -3.236e3 21.812 -1.8859e-2 # ref. 3 + Mn+2 SO4-2 -40.0 + SO4-2 Sr+2 -54.24 0 0 -0.42 -C0 - B(OH)4- Na+ 0.0114 - Ba+2 Br- -0.0159576 - Ba+2 Cl- -0.143 -114.5 # ref. 3 - Br- Ca+2 -0.00257 - Br- H+ 0.00827 0 0 -5.685E-5 - Br- K+ -0.0018 0 0 -7.004E-5 - Br- Li+ 0.0053 0 0 -2.813E-5 - Br- Mg+2 0.00312 - Br- Na+ 0.00116 0 0 -9.3E-5 - Br- Sr+2 0.00122506 - Ca+2 Cl- 1.4e-4 -57 -0.098 -7.83e-4 7.18e-7 # ref. 3 - Ca+2 SO4-2 0.114 # ref. 3 - Cl- Fe+2 -0.00860725 - Cl- H+ 0.0008 0 0 6.213E-5 - Cl- K+ -7.88e-4 91.27 0.58643 -1.298e-3 4.9567e-7 # ref. 3 - Cl- Li+ 0.00359 0 0 -4.52E-5 - Cl- Mg+2 0.00651 0 0 -2.5e-4 2.418e-7 # ref. 3 - Cl- Mn+2 -0.0204972 - Cl- Na+ 1.48e-3 -120.5 -0.2081 0 1.166e-7 11121 # ref. 3 - Cl- Sr+2 -0.0013 - CO3-2 K+ -0.0015 - CO3-2 Na+ 0.0044 - Fe+2 SO4-2 0.0209 - H+ SO4-2 0.0438 - HCO3- K+ -0.008 - K+ OH- 0.0041 - K+ SO4-2 8.18e-3 -625 -3.3 4.06e-3 # ref. 3 - Li+ SO4-2 -0.00399338 0 0 -2.33345e-4 - Mg+2 SO4-2 2.875e-2 0 -2.084 1.1428e-2 -8.228e-6 # ref. 3 - Mn+2 SO4-2 0.01636 - Na+ OH- 0.0044 0 0 -18.94E-5 - Na+ SO4-2 3.418e-3 -384 0 -8.451e-4 0 5.177e4 # ref. 3 + B(OH)4- Na+ 0.0114 + Ba+2 Br- -0.0159576 + Ba+2 Cl- -0.143 -114.5 # ref. 3 + Br- Ca+2 -0.00257 + Br- H+ 0.00827 0 0 -5.685E-5 + Br- K+ -0.0018 0 0 -7.004E-5 + Br- Li+ 0.0053 0 0 -2.813E-5 + Br- Mg+2 0.00312 + Br- Na+ 0.00116 0 0 -9.3E-5 + Br- Sr+2 0.00122506 + Ca+2 Cl- 1.4e-4 -57 -0.098 -7.83e-4 7.18e-7 # ref. 3 + Ca+2 SO4-2 0.114 # ref. 3 + Cl- Fe+2 -0.00860725 + Cl- H+ 0.0008 0 0 6.213E-5 + Cl- K+ -7.88e-4 91.27 0.58643 -1.298e-3 4.9567e-7 # ref. 3 + Cl- Li+ 0.00359 0 0 -4.52E-5 + Cl- Mg+2 0.00651 0 0 -2.5e-4 2.418e-7 # ref. 3 + Cl- Mn+2 -0.0204972 + Cl- Na+ 1.48e-3 -120.5 -0.2081 0 1.166e-7 11121 # ref. 3 + Cl- Sr+2 -0.0013 + CO3-2 K+ -0.0015 + CO3-2 Na+ 0.0044 + Fe+2 SO4-2 0.0209 + H+ SO4-2 0.0438 + HCO3- K+ -0.008 + K+ OH- 0.0041 + K+ SO4-2 8.18e-3 -625 -3.3 4.06e-3 # ref. 3 + Li+ SO4-2 -0.00399338 0 0 -2.33345e-4 + Mg+2 SO4-2 2.875e-2 0 -2.084 1.1428e-2 -8.228e-6 # ref. 3 + Mn+2 SO4-2 0.01636 + Na+ OH- 0.0044 0 0 -18.94E-5 + Na+ SO4-2 3.418e-3 -384 0 -8.451e-4 0 5.177e4 # ref. 3 -THETA - B(OH)4- Cl- -0.065 - B(OH)4- SO4-2 -0.012 - B3O3(OH)4- Cl- 0.12 - B3O3(OH)4- HCO3- -0.1 - B3O3(OH)4- SO4-2 0.1 - B4O5(OH)4-2 Cl- 0.074 - B4O5(OH)4-2 HCO3- -0.087 - B4O5(OH)4-2 SO4-2 0.12 - Ba+2 Na+ 0.07 # ref. 3 - Br- OH- -0.065 - Ca+2 H+ 0.092 - Ca+2 K+ -5.35e-3 0 0 3.08e-4 # ref. 3 - Ca+2 Mg+2 0.007 - Ca+2 Na+ 9.22e-2 0 0 -4.29e-4 1.21e-6 # ref. 3 - Cl- CO3-2 -0.02 - Cl- HCO3- 0.03 - Cl- HSO4- -0.006 - Cl- OH- -0.05 - Cl- SO4-2 0.03 # ref. 3 - CO3-2 OH- 0.1 - CO3-2 SO4-2 0.02 - H+ K+ 0.005 - H+ Mg+2 0.1 - H+ Na+ 0.036 - HCO3- CO3-2 -0.04 - HCO3- SO4-2 0.01 - K+ Na+ -0.012 - Mg+2 Na+ 0.07 - Na+ Sr+2 0.051 - OH- SO4-2 -0.013 + B(OH)4- Cl- -0.065 + B(OH)4- SO4-2 -0.012 + B3O3(OH)4- Cl- 0.12 + B3O3(OH)4- HCO3- -0.1 + B3O3(OH)4- SO4-2 0.1 + B4O5(OH)4-2 Cl- 0.074 + B4O5(OH)4-2 HCO3- -0.087 + B4O5(OH)4-2 SO4-2 0.12 + Ba+2 Na+ 0.07 # ref. 3 + Br- OH- -0.065 + Ca+2 H+ 0.092 + Ca+2 K+ -5.35e-3 0 0 3.08e-4 # ref. 3 + Ca+2 Mg+2 0.007 + Ca+2 Na+ 9.22e-2 0 0 -4.29e-4 1.21e-6 # ref. 3 + Cl- CO3-2 -0.02 + Cl- HCO3- 0.03 + Cl- HSO4- -0.006 + Cl- OH- -0.05 + Cl- SO4-2 0.03 # ref. 3 + CO3-2 OH- 0.1 + CO3-2 SO4-2 0.02 + H+ K+ 0.005 + H+ Mg+2 0.1 + H+ Na+ 0.036 + HCO3- CO3-2 -0.04 + HCO3- SO4-2 0.01 + K+ Na+ -0.012 + Mg+2 Na+ 0.07 + Na+ Sr+2 0.051 + OH- SO4-2 -0.013 -LAMDA - B(OH)3 Cl- 0.091 - B(OH)3 K+ -0.14 - B(OH)3 Na+ -0.097 - B(OH)3 SO4-2 0.018 - B3O3(OH)4- B(OH)3 -0.2 - Ca+2 CO2 0.183 - Ca+2 H4SiO4 0.238 # ref. 3 - Cl- CO2 -0.005 - Cl- H2Sg -0.005 - Cl- (H2Sg)2 -0.005 - CO2 CO2 -1.34e-2 348 0.803 # new VM("CO2"), CO2 solubilities at high P, 0 - 150C - CO2 HSO4- -0.003 - CO2 K+ 0.051 - CO2 Mg+2 0.183 - CO2 Na+ 0.085 - CO2 SO4-2 0.075 # Rumpf and Maurer, 1993 - H2Sg Na+ 0.1047 0 -0.0413 # Xia et al., 2000, Ind. Eng. Chem. Res. 39, 1064 - H2Sg SO4-2 0 0 0.679 - (H2Sg)2 Na+ 0.0123 0 0.256 - H4SiO4 K+ 0.0298 # ref. 3 - H4SiO4 Li+ 0.143 # ref. 3 - H4SiO4 Mg+2 0.238 -1788 -9.023 0.0103 # ref. 3 - H4SiO4 Na+ 0.0566 75.3 0.115 # ref. 3 - H4SiO4 SO4-2 -0.085 0 0.28 -8.25e-4 # ref. 3 + B(OH)3 Cl- 0.091 + B(OH)3 K+ -0.14 + B(OH)3 Na+ -0.097 + B(OH)3 SO4-2 0.018 + B3O3(OH)4- B(OH)3 -0.2 + Ca+2 CO2 0.183 + Ca+2 H4SiO4 0.238 # ref. 3 + Cl- CO2 -0.005 + Cl- H2Sg -0.005 + Cl- (H2Sg)2 -0.005 + CO2 CO2 -1.34e-2 348 0.803 # new VM("CO2"), CO2 solubilities at high P, 0 - 150C + CO2 HSO4- -0.003 + CO2 K+ 0.051 + CO2 Mg+2 0.183 + CO2 Na+ 0.085 + CO2 SO4-2 0.075 # Rumpf and Maurer, 1993. + H2Sg Na+ 0.1047 0 -0.0413 # Xia et al., 2000, Ind. Eng. Chem. Res. 39, 1064 + H2Sg SO4-2 0 0 0.679 + (H2Sg)2 Na+ 0.0123 0 0.256 + H4SiO4 K+ 0.0298 # ref. 3 + H4SiO4 Li+ 0.143 # ref. 3 + H4SiO4 Mg+2 0.238 -1788 -9.023 0.0103 # ref. 3 + H4SiO4 Na+ 0.0566 75.3 0.115 # ref. 3 + H4SiO4 SO4-2 -0.085 0 0.28 -8.25e-4 # ref. 3 -ZETA - B(OH)3 Cl- H+ -0.0102 - B(OH)3 Na+ SO4-2 0.046 - Cl- H4SiO4 K+ -0.0153 # ref. 3 - Cl- H4SiO4 Li+ -0.0196 # ref. 3 - CO2 Na+ SO4-2 -0.015 - H2Sg Cl- Na+ -0.0123 # Xia et al., 2000, Ind. Eng. Chem. Res. 39, 1064 - H2Sg Na+ SO4-2 0.157 - (H2Sg)2 Cl- Na+ 0.0119 - (H2Sg)2 Na+ SO4-2 -0.167 + B(OH)3 Cl- H+ -0.0102 + B(OH)3 Na+ SO4-2 0.046 + Cl- H4SiO4 K+ -0.0153 # ref. 3 + Cl- H4SiO4 Li+ -0.0196 # ref. 3 + CO2 Na+ SO4-2 -0.015 + H2Sg Cl- Na+ -0.0123 # Xia et al., 2000, Ind. Eng. Chem. Res. 39, 1064 + H2Sg Na+ SO4-2 0.157 + (H2Sg)2 Cl- Na+ 0.0119 + (H2Sg)2 Na+ SO4-2 -0.167 -PSI - B(OH)4- Cl- Na+ -0.0073 - B3O3(OH)4- Cl- Na+ -0.024 - B4O5(OH)4-2 Cl- Na+ 0.026 - Br- K+ Na+ -0.0022 - Br- K+ OH- -0.014 - Br- Na+ H+ -0.012 - Br- Na+ OH- -0.018 - Ca+2 Cl- H+ -0.015 - Ca+2 Cl- K+ -0.025 - Ca+2 Cl- Mg+2 -0.012 - Ca+2 Cl- Na+ -1.48e-2 0 0 -5.2e-6 # ref. 3 - Ca+2 Cl- OH- -0.025 - Ca+2 Cl- SO4-2 -0.122 0 0 -1.21e-3 # ref. 3 - Ca+2 K+ SO4-2 -0.0365 # ref. 3 - Ca+2 Mg+2 SO4-2 0.024 - Ca+2 Na+ SO4-2 -0.055 17.2 # ref. 3 - Cl- Br- K+ 0 - Cl- CO3-2 K+ 0.004 - Cl- CO3-2 Na+ 0.0085 - Cl- H+ K+ -0.011 - Cl- H+ Mg+2 -0.011 - Cl- H+ Na+ -0.004 - Cl- HCO3- Mg+2 -0.096 - Cl- HCO3- Na+ 0 # ref. 3 new -analytic for calcite - Cl- HSO4- H+ 0.013 - Cl- HSO4- Na+ -0.006 - Cl- K+ Mg+2 -0.022 -14.27 # ref. 3 - Cl- K+ Na+ -0.0015 0 0 1.8e-5 # ref. 3 - Cl- K+ OH- -0.006 - Cl- K+ SO4-2 -1e-3 # ref. 3 - Cl- Mg+2 MgOH+ 0.028 - Cl- Mg+2 Na+ -0.012 -9.51 # ref. 3 - Cl- Mg+2 SO4-2 -0.008 32.63 # ref. 3 - Cl- Na+ OH- -0.006 - Cl- Na+ SO4-2 0 # ref. 3 - Cl- Na+ Sr+2 -0.0021 - CO3-2 HCO3- K+ 0.012 - CO3-2 HCO3- Na+ 0.002 - CO3-2 K+ Na+ 0.003 - CO3-2 K+ OH- -0.01 - CO3-2 K+ SO4-2 -0.009 - CO3-2 Na+ OH- -0.017 - CO3-2 Na+ SO4-2 -0.005 - H+ HSO4- K+ -0.0265 - H+ HSO4- Mg+2 -0.0178 - H+ HSO4- Na+ -0.0129 - H+ K+ Br- -0.021 - H+ K+ SO4-2 0.197 - HCO3- K+ Na+ -0.003 - HCO3- Mg+2 SO4-2 -0.161 - HCO3- Na+ SO4-2 -0.005 - HSO4- K+ SO4-2 -0.0677 - HSO4- Mg+2 SO4-2 -0.0425 - HSO4- Na+ SO4-2 -0.0094 - K+ Mg+2 SO4-2 -0.048 - K+ Na+ SO4-2 -0.01 - K+ OH- SO4-2 -0.05 - Mg+2 Na+ SO4-2 -0.015 - Na+ OH- SO4-2 -0.009 + B(OH)4- Cl- Na+ -0.0073 + B3O3(OH)4- Cl- Na+ -0.024 + B4O5(OH)4-2 Cl- Na+ 0.026 + Br- K+ Na+ -0.0022 + Br- K+ OH- -0.014 + Br- Na+ H+ -0.012 + Br- Na+ OH- -0.018 + Ca+2 Cl- H+ -0.015 + Ca+2 Cl- K+ -0.025 + Ca+2 Cl- Mg+2 -0.012 + Ca+2 Cl- Na+ -1.48e-2 0 0 -5.2e-6 # ref. 3 + Ca+2 Cl- OH- -0.025 + Ca+2 Cl- SO4-2 -0.122 0 0 -1.21e-3 # ref. 3 + Ca+2 K+ SO4-2 -0.0365 # ref. 3 + Ca+2 Mg+2 SO4-2 0.024 + Ca+2 Na+ SO4-2 -0.055 17.2 # ref. 3 + Cl- Br- K+ 0 + Cl- CO3-2 K+ 0.004 + Cl- CO3-2 Na+ 0.0085 + Cl- H+ K+ -0.011 + Cl- H+ Mg+2 -0.011 + Cl- H+ Na+ -0.004 + Cl- HCO3- Mg+2 -0.096 + Cl- HCO3- Na+ 0 # ref. 3 + new -analytic for calcite + Cl- HSO4- H+ 0.013 + Cl- HSO4- Na+ -0.006 + Cl- K+ Mg+2 -0.022 -14.27 # ref. 3 + Cl- K+ Na+ -0.0015 0 0 1.8e-5 # ref. 3 + Cl- K+ OH- -0.006 + Cl- K+ SO4-2 -1e-3 # ref. 3 + Cl- Mg+2 MgOH+ 0.028 + Cl- Mg+2 Na+ -0.012 -9.51 # ref. 3 + Cl- Mg+2 SO4-2 -0.008 32.63 # ref. 3 + Cl- Na+ OH- -0.006 + Cl- Na+ SO4-2 0 # ref. 3 + Cl- Na+ Sr+2 -0.0021 + CO3-2 HCO3- K+ 0.012 + CO3-2 HCO3- Na+ 0.002 + CO3-2 K+ Na+ 0.003 + CO3-2 K+ OH- -0.01 + CO3-2 K+ SO4-2 -0.009 + CO3-2 Na+ OH- -0.017 + CO3-2 Na+ SO4-2 -0.005 + H+ HSO4- K+ -0.0265 + H+ HSO4- Mg+2 -0.0178 + H+ HSO4- Na+ -0.0129 + H+ K+ Br- -0.021 + H+ K+ SO4-2 0.197 + HCO3- K+ Na+ -0.003 + HCO3- Mg+2 SO4-2 -0.161 + HCO3- Na+ SO4-2 -0.005 + HSO4- K+ SO4-2 -0.0677 + HSO4- Mg+2 SO4-2 -0.0425 + HSO4- Na+ SO4-2 -0.0094 + K+ Mg+2 SO4-2 -0.048 + K+ Na+ SO4-2 -0.01 + K+ OH- SO4-2 -0.05 + Mg+2 Na+ SO4-2 -0.015 + Na+ OH- SO4-2 -0.009 EXCHANGE_MASTER_SPECIES X X- EXCHANGE_SPECIES From bab2c2e28343ba9c14f57353ce113a8eb6996e6d Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Fri, 7 Jun 2024 08:35:08 -0600 Subject: [PATCH 36/57] 20240607a database22.zip --- Amm.dat | 4 ++-- phreeqc.dat | 4 ++-- phreeqc_rates.dat | 4 ++-- pitzer.dat | 4 ++-- 4 files changed, 8 insertions(+), 8 deletions(-) diff --git a/Amm.dat b/Amm.dat index fbe7b75f..c7169124 100644 --- a/Amm.dat +++ b/Amm.dat @@ -67,8 +67,8 @@ SOLUTION_SPECIES H+ = H+ -gamma 9 0 -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4 - -dw 9.31e-9 823 5.55 0 3.07 24.01 0 -# Dw(25 C) dw_T a a2 visc a3 a_v_dif + -dw 9.31e-9 838 16.315 0 2.376 24.01 0 +# Dw(25 C) dw_T a a2 visc a3 a_v_dif # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif diff --git a/phreeqc.dat b/phreeqc.dat index 305e0828..04fe478e 100644 --- a/phreeqc.dat +++ b/phreeqc.dat @@ -67,8 +67,8 @@ SOLUTION_SPECIES H+ = H+ -gamma 9 0 -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4 - -dw 9.31e-9 823 5.55 0 3.07 24.01 0 -# Dw(25 C) dw_T a a2 visc a3 a_v_dif + -dw 9.31e-9 838 16.315 0 2.376 24.01 0 +# Dw(25 C) dw_T a a2 visc a3 a_v_dif # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat index 0d2a2bc5..3909b925 100644 --- a/phreeqc_rates.dat +++ b/phreeqc_rates.dat @@ -67,8 +67,8 @@ SOLUTION_SPECIES H+ = H+ -gamma 9 0 -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4 - -dw 9.31e-9 823 5.55 0 3.07 24.01 0 -# Dw(25 C) dw_T a a2 visc a3 a_v_dif + -dw 9.31e-9 838 16.315 0 2.376 24.01 0 +# Dw(25 C) dw_T a a2 visc a3 a_v_dif # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif diff --git a/pitzer.dat b/pitzer.dat index 9a477922..1fca4427 100644 --- a/pitzer.dat +++ b/pitzer.dat @@ -40,8 +40,8 @@ Ntg Ntg 0 Ntg 28.0134 # N2 gas SOLUTION_SPECIES H+ = H+ -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4 - -dw 9.31e-9 823 5.55 0 3.07 24.01 0 -# Dw(25 C) dw_T a a2 visc a3 a_v_dif + -dw 9.31e-9 838 16.315 0 2.376 24.01 0 +# Dw(25 C) dw_T a a2 visc a3 a_v_dif # Dw(TK) = 9.31e-9 * exp(823 / TK - 823 / 298.15) * viscos_0_25 / viscos_0_tc # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif From 9bf3c42d7c3df8472e2e83b0138032fe8697990b Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Fri, 7 Jun 2024 08:38:49 -0600 Subject: [PATCH 37/57] 20240607b pitzer.dat --- pitzer.dat | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pitzer.dat b/pitzer.dat index 1fca4427..0f7579f9 100644 --- a/pitzer.dat +++ b/pitzer.dat @@ -40,8 +40,8 @@ Ntg Ntg 0 Ntg 28.0134 # N2 gas SOLUTION_SPECIES H+ = H+ -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4 - -dw 9.31e-9 838 16.315 0 2.376 24.01 0 -# Dw(25 C) dw_T a a2 visc a3 a_v_dif + -dw 9.31e-9 823 5.55 0 3.07 24.01 0 +# Dw(25 C) dw_T a a2 visc a3 a_v_dif # Dw(TK) = 9.31e-9 * exp(823 / TK - 823 / 298.15) * viscos_0_25 / viscos_0_tc # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif From 4fc5a196119c09ee6337f6c13618c8031bc6acaa Mon Sep 17 00:00:00 2001 From: "Charlton, Scott R" Date: Fri, 7 Jun 2024 18:00:52 -0600 Subject: [PATCH 38/57] [phreeqc3] Updated databases --- CMakeLists.txt | 8 +++++--- Makefile.am | 4 +++- 2 files changed, 8 insertions(+), 4 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 680d81f1..2bc7947d 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -1,16 +1,18 @@ set(phreeqc_DATABASE Amm.dat - core10.dat ColdChem.dat + Concrete_PHR.dat + Concrete_PZ.dat + core10.dat frezchem.dat iso.dat - llnl.dat Kinec.v2.dat + llnl.dat minteq.dat minteq.v4.dat - phreeqc.dat phreeqc_rates.dat PHREEQC_ThermoddemV1.10_15Dec2020.dat + phreeqc.dat pitzer.dat sit.dat Tipping_Hurley.dat diff --git a/Makefile.am b/Makefile.am index b16ff718..ad40b735 100644 --- a/Makefile.am +++ b/Makefile.am @@ -9,6 +9,8 @@ dist_database_DATA=$(DATABASE) DATABASE=\ Amm.dat\ ColdChem.dat\ + Concrete_PHR.dat\ + Concrete_PZ.dat\ core10.dat\ frezchem.dat\ iso.dat\ @@ -16,9 +18,9 @@ DATABASE=\ llnl.dat\ minteq.dat\ minteq.v4.dat\ + phreeqc_rates.dat\ PHREEQC_ThermoddemV1.10_15Dec2020.dat\ phreeqc.dat\ - phreeqc_rates.dat\ pitzer.dat\ sit.dat\ Tipping_Hurley.dat\ From 7d53e27f9b7bb69e5386618a6810dc316b3571e0 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Sun, 9 Jun 2024 18:17:37 -0600 Subject: [PATCH 39/57] formatted rate parameters for phreeqc_rates.dat --- phreeqc_rates.dat | 156 +++++++++++++++++++++++----------------------- 1 file changed, 78 insertions(+), 78 deletions(-) diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat index 3909b925..d5e2fbe5 100644 --- a/phreeqc_rates.dat +++ b/phreeqc_rates.dat @@ -2506,113 +2506,113 @@ RATE_PARAMETERS_PK # Acid Neutral Base # log K E n(H+) log K E log K E n(OH-) # ================================================================ -Quartz -30 0 0 -13.4 90.9 -30 0 0 # Table 4 +Quartz -30 0 0 -13.4 90.9 -30 0 0 # Table 4 # -SiO2(a) -30 0 0 -12.31 76 -30 0 0 # Table 6 -Cristobalite -30 0 0 -12.31 65 -30 0 0 +SiO2(a) -30 0 0 -12.31 76 -30 0 0 # Table 6 +Cristobalite -30 0 0 -12.31 65 -30 0 0 # -Albite -10.16 65 0.317 -12.56 65 -15.6 66.5 -0.471 # Table 1 -Oligoclase -9.67 65 0.457 -11.84 69.8 -30 0 0 # Table 13 -Andesine -8.88 53.5 0.541 -11.47 57.4 -30 0 0 -Labradorite -7.87 42.1 0.626 -10.91 45.2 -30 0 0 -Bytownite -5.85 29.3 1.018 -9.82 31.5 -30 0 0 -Anorthite -3.5 16.6 1.411 -9.12 17.8 -30 0 0 +Albite -10.16 65 0.317 -12.56 65 -15.6 66.5 -0.471 # Table 1 +Oligoclase -9.67 65 0.457 -11.84 69.8 -30 0 0 # Table 13 +Andesine -8.88 53.5 0.541 -11.47 57.4 -30 0 0 +Labradorite -7.87 42.1 0.626 -10.91 45.2 -30 0 0 +Bytownite -5.85 29.3 1.018 -9.82 31.5 -30 0 0 +Anorthite -3.5 16.6 1.411 -9.12 17.8 -30 0 0 # -K-feldspar -10.06 51.7 0.5 -12.41 38 -21.2 94.1 -0.823 # Table 15 +K-feldspar -10.06 51.7 0.5 -12.41 38 -21.2 94.1 -0.823 # Table 15 # -Nepheline -2.73 62.9 1.13 -8.56 65.4 -10.76 37.8 -0.2 # Table 18 -Leucite -6 132.2 0.7 -9.2 75.5 -10.66 56.6 -0.2 +Nepheline -2.73 62.9 1.13 -8.56 65.4 -10.76 37.8 -0.2 # Table 18 +Leucite -6 132.2 0.7 -9.2 75.5 -10.66 56.6 -0.2 # -Forsterite -6.85 67.2 0.47 -10.64 79 -30 0 0 # Table 23 -Fayalite -4.8 94.4 0 -12.8 94.4 -30 0 0 -Almandine -5.2 94.4 1 -10.7 103.8 -13.71 37.8 -0.35 -Grossular -5.1 85 1 -10.7 103.8 -30 0 0 -Andradite -5.2 94.4 1 -10.7 103.8 -30 0 0 -Kyanite -10.17 -53.9 1.268 -17.44 53.9 -30 0 0 -Staurolite -6.9 18.9 1 -12.2 56.6 -14.9 47.2 -0.3 -Epidote -10.6 71.1 0.338 -11.99 70.7 -17.33 79.1 -0.556 -Zoisite -7.5 66.1 0.5 -11.2 66.1 -30 0 0 +Forsterite -6.85 67.2 0.47 -10.64 79 -30 0 0 # Table 23 +Fayalite -4.8 94.4 0 -12.8 94.4 -30 0 0 +Almandine -5.2 94.4 1 -10.7 103.8 -13.71 37.8 -0.35 +Grossular -5.1 85 1 -10.7 103.8 -30 0 0 +Andradite -5.2 94.4 1 -10.7 103.8 -30 0 0 +Kyanite -10.17 -53.9 1.268 -17.44 53.9 -30 0 0 +Staurolite -6.9 18.9 1 -12.2 56.6 -14.9 47.2 -0.3 +Epidote -10.6 71.1 0.338 -11.99 70.7 -17.33 79.1 -0.556 +Zoisite -7.5 66.1 0.5 -11.2 66.1 -30 0 0 # -Cordierite -3.8 113.3 1 -11.2 28.3 -30 0 0 # Table 25 -Tourmaline -6.5 75.5 1 -11.2 85 -30 0 0 +Cordierite -3.8 113.3 1 -11.2 28.3 -30 0 0 # Table 25 +Tourmaline -6.5 75.5 1 -11.2 85 -30 0 0 # -augite -6.82 78 0.7 -11.97 78 -30 0 0 # Table 26 -bronzite -8.3 47.2 0.65 -11.7 66.1 -30 0 0 -diopside -6.36 96.1 0.71 -11.11 40.6 -30 0 0 -enstatite -9.02 80 0.6 -12.72 80 -30 0 0 -jadeite -6 132.2 0.7 -9.5 94.4 -30 0 0 -spodumene -4.6 94.4 0.7 -9.3 66.1 -30 0 0 -wollastonite -5.37 54.7 0.4 -8.88 54.7 -30 0 0 +augite -6.82 78 0.7 -11.97 78 -30 0 0 # Table 26 +bronzite -8.3 47.2 0.65 -11.7 66.1 -30 0 0 +diopside -6.36 96.1 0.71 -11.11 40.6 -30 0 0 +enstatite -9.02 80 0.6 -12.72 80 -30 0 0 +jadeite -6 132.2 0.7 -9.5 94.4 -30 0 0 +spodumene -4.6 94.4 0.7 -9.3 66.1 -30 0 0 +wollastonite -5.37 54.7 0.4 -8.88 54.7 -30 0 0 # -anthophyllite -11.94 51 0.44 -14.24 51 -30 0 0 # Table 27 -glaucophane -5.6 85 0.7 -10.1 94.4 -30 0 0 -hornblende -7 75.5 0.6 -10.3 94.4 -30 0 0 -riebeckite -7.7 56.6 0.7 -12.2 47.2 -30 0 0 -tremolite -8.4 18.9 0.7 -10.6 94.4 -30 0 0 +anthophyllite -11.94 51 0.44 -14.24 51 -30 0 0 # Table 27 +glaucophane -5.6 85 0.7 -10.1 94.4 -30 0 0 +hornblende -7 75.5 0.6 -10.3 94.4 -30 0 0 +riebeckite -7.7 56.6 0.7 -12.2 47.2 -30 0 0 +tremolite -8.4 18.9 0.7 -10.6 94.4 -30 0 0 # -biotite -9.84 22 0.525 -12.55 22 -30 0 0 # Table 28 -glauconite -4.8 85 0.7 -9.1 85 -30 0 0 -muscovite -11.85 22 0.37 -13.55 22 -14.55 22 -0.22 -muscovite -30 0 0 -13 22 -30 0 0 -paragonite -30 0 0 -13 22 -30 0 0 -phlogopite -30 0 0 -12.4 29 -30 0 0 -pyrophyllite -30 0 0 -12.4 29 -30 0 0 +biotite -9.84 22 0.525 -12.55 22 -30 0 0 # Table 28 +glauconite -4.8 85 0.7 -9.1 85 -30 0 0 +muscovite -11.85 22 0.37 -13.55 22 -14.55 22 -0.22 +muscovite -30 0 0 -13 22 -30 0 0 +paragonite -30 0 0 -13 22 -30 0 0 +phlogopite -30 0 0 -12.4 29 -30 0 0 +pyrophyllite -30 0 0 -12.4 29 -30 0 0 # -kaolinite -11.31 65.9 0.777 -13.18 22.2 -17.05 17.9 -0.472 # Table 29 -montmorillonite -12.71 48 0.22 -14.41 48 -14.41 48 -0.13 # Montmorillonite, K0.318(Si3.975Al0.025)(Al1.509Fe0.205Mg0.283)(OH)2. -smectite -10.98 23.6 0.34 -12.78 35 -16.52 58.9 -0.4 # Smectite, K0.04Ca0.5(Al2.8Fe0.53Mg0.7)(Si7.65Al0.35)O20(OH)4. +kaolinite -11.31 65.9 0.777 -13.18 22.2 -17.05 17.9 -0.472 # Table 29 +montmorillonite -12.71 48 0.22 -14.41 48 -14.41 48 -0.13 # Montmorillonite, K0.318(Si3.975Al0.025)(Al1.509Fe0.205Mg0.283)(OH)2. +smectite -10.98 23.6 0.34 -12.78 35 -16.52 58.9 -0.4 # Smectite, K0.04Ca0.5(Al2.8Fe0.53Mg0.7)(Si7.65Al0.35)O20(OH)4. # -lizardite -5.7 75.5 0.8 -12.4 56.6 -30 0 0 # Table 30 -chrysotile -30 0 0 -12 73.5 -13.58 73.5 -0.23 -chlorite(14A) -11.11 88 0.5 -12.52 88 -30 0 0 -talc -30 0 0 -12 42 -30 0 0 -prehnite -10.66 80.5 0.256 -13.16 93.4 -14.86 93.4 -0.2 +lizardite -5.7 75.5 0.8 -12.4 56.6 -30 0 0 # Table 30 +chrysotile -30 0 0 -12 73.5 -13.58 73.5 -0.23 +chlorite(14A) -11.11 88 0.5 -12.52 88 -30 0 0 +talc -30 0 0 -12 42 -30 0 0 +prehnite -10.66 80.5 0.256 -13.16 93.4 -14.86 93.4 -0.2 # -goethite -30 0 0 -7.94 86.5 -30 0 0 # Table 31 -hematite -9.39 66.2 1 -14.6 66.2 -30 0 0 -magnetite -8.59 18.6 0.279 -10.78 18.6 -30 0 0 -ilmenite -8.35 37.9 0.421 -11.16 37.9 -30 0 0 -uraninite -30 0 0 -7.98 32 -30 0 0 +goethite -30 0 0 -7.94 86.5 -30 0 0 # Table 31 +hematite -9.39 66.2 1 -14.6 66.2 -30 0 0 +magnetite -8.59 18.6 0.279 -10.78 18.6 -30 0 0 +ilmenite -8.35 37.9 0.421 -11.16 37.9 -30 0 0 +uraninite -30 0 0 -7.98 32 -30 0 0 # -brucite -4.73 59 0.5 -8.24 42 -30 0 0 # Table 32 -gibbsite -7.65 47.5 0.992 -11.5 61.2 -16.65 80.1 -0.784 -diaspore -30 0 0 -13.33 47.5 -23.6 47.5 -1.503 +brucite -4.73 59 0.5 -8.24 42 -30 0 0 # Table 32 +gibbsite -7.65 47.5 0.992 -11.5 61.2 -16.65 80.1 -0.784 +diaspore -30 0 0 -13.33 47.5 -23.6 47.5 -1.503 # -anglesite -5.58 31.3 0.298 -6.5 31.3 -30 0 0 # Table 34 -anhydrite -30 0 0 -3.19 14.3 -30 0 0 -gypsum -30 0 0 -2.79 0 -30 0 0 -barite -6.9 30.8 0.22 -7.9 30.8 -30 0 0 -celestite -5.66 23.8 0.109 -30 0 -30 0 0 +anglesite -5.58 31.3 0.298 -6.5 31.3 -30 0 0 # Table 34 +anhydrite -30 0 0 -3.19 14.3 -30 0 0 +gypsum -30 0 0 -2.79 0 -30 0 0 +barite -6.9 30.8 0.22 -7.9 30.8 -30 0 0 +celestite -5.66 23.8 0.109 -30 0 -30 0 0 # -hydroxyapatite -4.29 250 0.171 -6 250 -30 0 0 # Table 36 -fluorapatite -3.73 250 0.613 -8 250 -30 0 0 +hydroxyapatite -4.29 250 0.171 -6 250 -30 0 0 # Table 36 +fluorapatite -3.73 250 0.613 -8 250 -30 0 0 # -halite -30 0 0 -0.21 7.4 -30 0 0 # Table 37 -fluorite -7.14 73 1 -13.79 73 -30 0 0 +halite -30 0 0 -0.21 7.4 -30 0 0 # Table 37 +fluorite -7.14 73 1 -13.79 73 -30 0 0 # # Acid Neutral P_CO2 # log K E n(H+) log K E log K E n(P_CO2) Table # ================================================================================ -calcite -0.3 14.4 1 -5.81 23.5 -3.48 35.4 1 33 # specify Table number for P_CO2^n(P_CO2) -dawsonite -30 0 0 -7 62.8 -30 0 0 33 -dolomite(d) -3.19 36.1 0.5 -7.53 52.2 -5.11 34.8 0.5 33 -dolomite -3.76 56.7 0.5 -8.6 95.3 -5.37 45.7 0.5 33 -magnesite -6.38 14.4 1 -9.34 23.5 -5.22 62.8 1 33 +calcite -0.3 14.4 1 -5.81 23.5 -3.48 35.4 1 33 # specify Table number for P_CO2^n(P_CO2) +dawsonite -30 0 0 -7 62.8 -30 0 0 33 +dolomite(d) -3.19 36.1 0.5 -7.53 52.2 -5.11 34.8 0.5 33 +dolomite -3.76 56.7 0.5 -8.6 95.3 -5.37 45.7 0.5 33 +magnesite -6.38 14.4 1 -9.34 23.5 -5.22 62.8 1 33 # # Acid and Fe+3 Neutral and O2 Base # log K E n(H+) n(Fe+3) log K E n(O2) log K E n(OH-) Table # ========================================================================================= -pyrite -7.52 56.9 -0.5 0.5 -4.55 56.9 0.5 -30 0 0 35 # specify Table number for Fe+3 and O2 -pyrrhotite(Mc) -8.04 50.8 -0.597 0.355 -30 0 0 -30 0 0 35 -pyrrhotite(Hx) -6.79 63 -0.09 0.356 -30 0 0 -30 0 0 35 -As2S3(a) -30 0 0 0 -9.83 8.7 0.18 -17.39 8.7 -1.208 35 +pyrite -7.52 56.9 -0.5 0.5 -4.55 56.9 0.5 -30 0 0 35 # specify Table number for Fe+3 and O2 +pyrrhotite(Mc) -8.04 50.8 -0.597 0.355 -30 0 0 -30 0 0 35 +pyrrhotite(Hx) -6.79 63 -0.09 0.356 -30 0 0 -30 0 0 35 +As2S3(a) -30 0 0 0 -9.83 8.7 0.18 -17.39 8.7 -1.208 35 RATE_PARAMETERS_SVD # Table 4: E's Table 3: H+-reaction H2O-reaction CO2-reaction Organic_acids OH--reaction Table 5 # H+ H2O CO2 Organic acids OH- pkH nH yAl CAl xBC CBC pkH2O yAl CAl xBC CBC zSi CSi pkCO2 nCO2 pkOrg nOrg COrg pkOH- wOH- yAl CAl xBC CBC zSi CSi # Num Mineral Formula # ================================================================================================================================================================================================================================================================================================= -Albite 3350 2500 1680 1200 3100 14.6 0.5 0.4 0.4 0.4 0.5 16.8 0.15 4 0.15 200 3 900 16.05 0.6 14.7 0.5 5 15.4 0.3 0.1 12 0.5 5 3 900 # 1.6 Albite NaAlSi3O8 -Quartz 3890 0 2200 2000 3320 18.4 0.3 0.3 5 0 500 17.8 0 5 0 5000 4 900 18 0.5 16.3 0.5 5 14.1 0.3 0.4 200 0 5000 1 900 # 8.3 Quartz SiO2 +Albite 3350 2500 1680 1200 3100 14.6 0.5 0.4 0.4 0.4 0.5 16.8 0.15 4 0.15 200 3 900 16.05 0.6 14.7 0.5 5 15.4 0.3 0.1 12 0.5 5 3 900 # 1.6 Albite NaAlSi3O8 +Quartz 3890 0 2200 2000 3320 18.4 0.3 0.3 5 0 500 17.8 0 5 0 5000 4 900 18 0.5 16.3 0.5 5 14.1 0.3 0.4 200 0 5000 1 900 # 8.3 Quartz SiO2 RATE_PARAMETERS_HERMANSKA From 307253d3f96635e2bd94cf6deecd72ac9dcbcb82 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Wed, 19 Jun 2024 16:46:48 -0600 Subject: [PATCH 40/57] Fixed AmmH in Amm.dat and comments in phreeqc.dat and phreeqc_rates.dat --- Amm.dat | 2 +- phreeqc.dat | 2 +- phreeqc_rates.dat | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/Amm.dat b/Amm.dat index c7169124..1b06f4d3 100644 --- a/Amm.dat +++ b/Amm.dat @@ -44,7 +44,7 @@ N(+5) NO3- 0 NO3 N(+3) NO2- 0 NO2 N(0) N2 0 N #N(-3) NH4+ 0 NH4 14.0067 -Amm AmmH+ 0 AmmH 17.031 +Amm AmmH+ 0 Amm 17.031 B H3BO3 0 B 10.81 P PO4-3 2 P 30.9738 F F- 0 F 18.9984 diff --git a/phreeqc.dat b/phreeqc.dat index 04fe478e..f925376f 100644 --- a/phreeqc.dat +++ b/phreeqc.dat @@ -44,7 +44,7 @@ N(+5) NO3- 0 N N(+3) NO2- 0 N N(0) N2 0 N N(-3) NH4+ 0 N 14.0067 -#Amm AmmH+ 0 AmmH 17.031 +#Amm AmmH+ 0 Amm 17.031 B H3BO3 0 B 10.81 P PO4-3 2 P 30.9738 F F- 0 F 18.9984 diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat index d5e2fbe5..280ee03c 100644 --- a/phreeqc_rates.dat +++ b/phreeqc_rates.dat @@ -44,7 +44,7 @@ N(+5) NO3- 0 N N(+3) NO2- 0 N N(0) N2 0 N N(-3) NH4+ 0 N 14.0067 -#Amm AmmH+ 0 AmmH 17.031 +#Amm AmmH+ 0 Amm 17.031 B H3BO3 0 B 10.81 P PO4-3 2 P 30.9738 F F- 0 F 18.9984 From c51839c62249bbad9126d4e7aca71a3e4c598a76 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Sun, 23 Jun 2024 15:59:17 -0600 Subject: [PATCH 41/57] Changed back to AmmH --- Amm.dat | 2 +- phreeqc.dat | 2 +- phreeqc_rates.dat | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/Amm.dat b/Amm.dat index 1b06f4d3..c7169124 100644 --- a/Amm.dat +++ b/Amm.dat @@ -44,7 +44,7 @@ N(+5) NO3- 0 NO3 N(+3) NO2- 0 NO2 N(0) N2 0 N #N(-3) NH4+ 0 NH4 14.0067 -Amm AmmH+ 0 Amm 17.031 +Amm AmmH+ 0 AmmH 17.031 B H3BO3 0 B 10.81 P PO4-3 2 P 30.9738 F F- 0 F 18.9984 diff --git a/phreeqc.dat b/phreeqc.dat index f925376f..04fe478e 100644 --- a/phreeqc.dat +++ b/phreeqc.dat @@ -44,7 +44,7 @@ N(+5) NO3- 0 N N(+3) NO2- 0 N N(0) N2 0 N N(-3) NH4+ 0 N 14.0067 -#Amm AmmH+ 0 Amm 17.031 +#Amm AmmH+ 0 AmmH 17.031 B H3BO3 0 B 10.81 P PO4-3 2 P 30.9738 F F- 0 F 18.9984 diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat index 280ee03c..50a5e0d4 100644 --- a/phreeqc_rates.dat +++ b/phreeqc_rates.dat @@ -44,7 +44,7 @@ N(+5) NO3- 0 N N(+3) NO2- 0 N N(0) N2 0 N N(-3) NH4+ 0 N 14.0067 -#Amm AmmH+ 0 Amm 17.031 +#Amm AmmH+ 0 AmmH 17.031 B H3BO3 0 B 10.81 P PO4-3 2 P 30.9738 F F- 0 F 18.9984 From b98a65380bc842c9a1437eb1676d689182cf55f7 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Thu, 22 Aug 2024 09:22:31 -0600 Subject: [PATCH 42/57] Kinec_v3.dat should replace kinec.v2.dat --- Kinec_v3.dat | 12159 +++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 12159 insertions(+) create mode 100644 Kinec_v3.dat diff --git a/Kinec_v3.dat b/Kinec_v3.dat new file mode 100644 index 00000000..d782d182 --- /dev/null +++ b/Kinec_v3.dat @@ -0,0 +1,12159 @@ +# KINEC_v3.dat - last edited July 23, 2024 by MA and EHO. +# +# This database contains the parameters for calculating mineral dissolution rates for primary and secondary silicate minerals using the equations and parameters reported by Hermanska et al. (2022, 2023), +# and dissolution rates for other mineral systems using the equations and parameters reported by Oelkers and addassi (2024*). +# +# This database contains thermodynamic properties from the Carbfix.dat (Voigt et al., 2018) and the llnl.dat database. +# The thermodynamic data for Gaspite, Variscite were taken from https://thermoddem.brgm.fr/ and Monazite-Ce was extracte from (A.P. Gysi et al. / Geochimica et Cosmochimica Acta 242 (2018)) +# +# Several solid solutions have been added to the kinetics database to properly address the release of metals from solid solutions. The solubilities of these solid solutions are based on the ideal mechanical mixing of the endmembers. These solid solutions are indicated by the suffix: _ss +# +#----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- +# README for the RATES blocks in the Kinec.v2.dat file + + +# Reference literature for derived kinetic fits can be found in Hermanska et al. (2022, 2003) and Oelkers and addassi (2024*), along with pH and temperature conditions. Note the minerals glauconite and Struvite are not present in the current database due to lack of thermodynamic data. +# Also please note that extrapolation of the database to different conditions or mineral precipitation might lead to incorrect results. + + +# When loading this database in PHREEQC, simulations can make use of them through using KINETICS blocks. These rates could also be imported to different thermodynamics databases if desired. + +# Below is a minimal example for such a KINETICS block, explaining the different parameters specific to KINEC.v2.dat. Other parameters can be specified as explained in the PHREEQC documentation. + +#------------------------------------------------ +##Example data block for mineral end-members: + +#KINETICS +#Albite # Name of the mineral +# -m0 1e-3 # Initial moles of mineral +# -parms 0 100 0 0 # Four parameters as explained below + +##Example data block for selected mineral solid solutions (selected solid solutions listed in Appendix in Hermanska et al. (2022)): + +#KINETICS +#Augite_ss # Name of the mineral +# -formula Mg0.45Fe0.275Ca0.275SiO3 1 # Mineral formula ! must be added to run solid soultions. +# -m0 100 # Initial moles of mineral +# -parms 0 0.0088183 0 2 # Four parameters as explained below + +#------------------------------------------------ +#Parameters: +#Four parameters are necessary when using rates from Kenec.dat: +# - The first parameter specifies if the specific surface area is entered as m2 per g of rock (0) or m2 per kg of water (1) +# - The second parameter specifies the specific surface area of the mineral (in m2/g or m2/kgw depending on the choice of the first parameter) +# - The third parameters define how the surface area changes during dissolution and has three possible values. This option is only available when the first parameter is 0. If the first parameter is 1, the surface area is always constant. +# 0: The surface area changes linearly with the moles of the mineral present +# 1: The surface area changes according to the geometry of dissolving cubes or spheres +#- The fourth parameter specifies the dissolution and precipitation option +# 0: allow dissolution and precipitation +# 1: allow precipitation only +# 2: allow dissolution only +#----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- +# +# References for KINEC_v3.dat database description: +#Hermanska M., Voigt M. J., Marieni C., Declercq J., and Oelkers E. H. (2022) A comprehensive and internally consistent mineral dissolution rate database: Part I: Primary silicate minerals and glasses. Chemical Geology. 597, 120807. https://doi.org/10.1016/j.chemgeo.2022.120807 +# +#Hermanska M., Voigt M. J., Marieni C., Declercq J., and Oelkers E. H. (2023) A comprehensive and internally consistent mineral dissolution rate database: Part II: Secondary silicate minerals. Chemical Geology. 636, 121632 https://doi.org/10.1016/j.chemgeo.2023.121632 +# +# and +# +# Oelkers, E.H., Addassi, M. 2024. A comprehensive and internally consistent mineral dissolution rate database: Part III: Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals. (in preperation) +# ********************************************************************* +# +# Thermodynamics from carbfix.dat (Voigt et al., 2018). +# Reference for carbfix.dat database description: Voigt M., Marieni C., Clark D. E., Gislason S. R., and Oelkers E. H. (2018) Evaluation and refinement of thermodynamic databases for mineral carbonation. Energy Procedia 146, 81-91. http://dx.doi.org/10.1016/j.egypro.2018.07.012 +# +# Reference for core10.dat database description: Neveu M., Desch S. J., Castillo-Rogez J. C. (2017) Aqueous geochemistry in icy world interiors: Equilibrium fluid, rock, and gas compositions, and fate of antifreezes and radionuclides. Geochimica et Cosmochimica Acta 212, 324-371. http://dx.doi.org/10.1016/j.gca.2017.06.023 +# +#*********************************************************************** +# +# Extrapolation algorithms: +# 64cri/cob: ? (12 aq species, all also with supcrt92) +# Cp integration = Integration of heat capacity vs. temperature measurements (162 solids, 2 gases) +# Constant H approx = Constant enthalpy approximation (76 solids) +# 69hel: http://dx.doi.org/10.2475/ajs.267.7.729 (5 aq species) +# Marion+12 (NH4Cl, NH4HCO3) +# supcrt92 = SUPCRT92 (329 aq, solids, gases) +# N17 ([(6)(CB)(CB)S], NH4-feldspar, NH4-muscovite) +# +# References: +# APP14: http://dx.doi.org/10.1016/j.gca.2013.10.003 (25 molar volumes, see phreeqc.dat) +# AS01: http://dx.doi.org/10.1016/S0168-6445(00)00062-0 (NO(g)) +# BH86: Barta and Hepler, 1986, Can. J.C. 64, 353. (Al+3, AlOH+2 molar volumes) +# Catalano13: http://dx.doi.org/10.1002/jgre.20161 (23 saponites + ripidolite) +# CWM89: http://www.worldcat.org/oclc/18559968 (20 solids, incl. 14 elemental) +# E68: Ellis, 1968, J. Chem. Soc. A, 1138. (Li+ molar volume) +# HDN+78: http://www.worldcatlibraries.org/oclc/13594862 (117 solids) +# Hel+98: http://dx.doi.org/10.1016/S0016-7037(97)00219-6 (Pyridine) +# Hel+09: http://dx.doi.org/10.1016/j.gca.2008.03.004 (Kerogen C128, C292, C515) +# HOK+98: http://dx.doi.org/10.1016/S0016-7037(97)00219-6 (C2H6(g), C3H8(g)) +# Hovis04: http://dx.doi.org/10.2138/am-2004-0111 (NH4-muscovite molar volume) +# HSS95: http://dx.doi.org/10.1016/0016-7037(95)00314-P (55 solutes) +# Joh90: Johnson, J.W., 1990, Personal calculation, Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the Haar et al. (1984) equation of state to temperatures < the saturation temperature (99.632 C): Earch Sci. Dept, LLNL, Livermore, CA. (H2O(g)) +# Kel60: http://www.worldcat.org/oclc/693388901 (8 gases) +# M13: McColm I. J. (2013) Dictionary of Ceramic Science and Engineering, p.72. (CaUO4 molar volume) +# Marion+03: http://dx.doi.org/10.1016/S0016-7037(03)00372-7 (FeOH+) +# Marion+05: http://dx.doi.org/10.1016/j.gca.2004.06.024 (Arcanite, Gypsum, Niter, Thenardite molar volumes) +# Marion+08: http://dx.doi.org/10.1016/j.gca.2007.10.012 (FeOH+, FeOH+2, Melanterite molar volume) +# Marion+09: http://dx.doi.org/10.1016/j.gca.2009.03.013 (Alum-K molar volume) +# Marion+12: http://dx.doi.org/10.1016/j.icarus.2012.06.016 (NH4Cl, NH4HCO3) +# MLS+03: http://dx.doi.org/10.2138/am-2003-5-613 (Goethite) +# MS97: http://dx.doi.org/10.1016/S0016-7037(97)00241-X (HCl, MgSO4) +# N17: http://dx.doi.org/10.1016/j.gca.2017.06.023 ([(6)(CB)(CB)S], NH4-feldspar, NH4-muscovite) +# R01: http://dx.doi.org/10.1016/S0016-7037(01)00761-X ([(6)(CB)(CB)S]) +# RHF79: http://pubs.er.usgs.gov/publication/b1452 (40 solids) +# RH98: http://dx.doi.org/10.1016/S0016-7037(97)00345-1 ([(aro)-O-(aro)], Kerogen C128, C292, C515) +# SH88: http://dx.doi.org/10.1016/0016-7037(88)90181-0 (42 solutes, 1 solid) +# SH90: http://dx.doi.org/10.1016/0016-7037(90)90429-O (6 organic solutes) +# Sho93: http://dx.doi.org/10.1016/0016-7037(93)90542-5 (C2H4(g), CO(g)) +# Sho95: http://dx.doi.org/10.2475/ajs.295.5.496 (4 organic solutes) +# Sho09: http://dx.doi.org/10.2113/gsecongeo.104.8.1235 (Goethite) +# SHS89: http://dx.doi.org/10.1016/0016-7037(89)90341-4 (11 solutes) +# SK93: http://dx.doi.org/10.1016/0016-7037(93)90128-J (44 acetic acid/acetate complexes) +# SS93: http://dx.doi.org/10.1016/0016-7037(93)90337-V (CH2O) +# SM93: http://dx.doi.org/10.1006/icar.1993.1185 (CO, CO(NH2)2, HCN solutes) +# SSB97: http://dx.doi.org/10.1016/S0016-7037(97)00240-8 (UO2OH+, Uraninite) +# SSH97: http://dx.doi.org/10.1016/S0016-7037(97)00009-4 (30 solutes) +# SSW+97: https://doi.org/10.1016/S0016-7037(96)00339-0 +# SSW01: http://dx.doi.org/10.1016/S0016-7037(01)00717-7 (CO2, H2S) +# Ste01: http://dx.doi.org/10.1016/S0009-2541(00)00263-1 (Ti(OH)4) +# Wat81: ‚ÄúAmmonium Aluminosilicates: The Examination of a Mechanism for the High Temperature Condensation of Ammonia in Circumplanetary Subnebulae‚Äù MS Thesis, MIT, 1981. (NH4-feldspar, NH4-muscovite) +# WEP+82: http://dx.doi.org/10.1063/1.555845 (87 solutes, solids, and gases) +# WebElements: http://www.webelements.com/periodicity/molar_volume (K, U molar volumes) +# WebMineral: http://www.webmineral.com (38 solid molar volumes) +# Wilson+06: http://dx.doi.org/10.1016/j.gca.2005.10.003 (Chamosite, Lizardite) +# +# 73bar/kna: Barin, I., and Knacke, O., 1973, Thermochemical properties of inorganic substances: Springer-Verlag, New York. (Alum-K, MgOHCl, Na2SiO3, Nahcolite) +# 77bar/kna: Barin, I., Knacke, O., and Kubaschewski, O., 1977, Thermochemical properties of inorganic substances. Supplement: Springer-Verlag, New York. (Natrosilite, Pseudowollastonite, Rankinite) +# 87bou/bar: http://dx.doi.org/10.2113/gsecongeo.82.7.1839 (ZnOH+) +# 88db 3: Database development group iii/3, 1988, Errors in computation of estimated delH298 for montmor-x endmembers of smectite-di solid solution: LLNL Internal Memo. (Montmor-Ca, K, Mg, Na) +# 89db 7=89db 6, Database development group, 1989, Zeolite thermodynamic data: LLNL Internal memo. (Clinoptilolite-K) +# 76del/hal: http://dx.doi.org/10.1021/cr60301a001 (2 Cr solutes, 9 Cr solids) +# 92gre/fug: Grenthe, I., Fuger, J., Konings, R.J.M., Lemire, R.J., Muller, A.B., Nguyen-Trung, C., and Wanner, H., 1992, Chemical Thermodynamics, Volume 1: Chemical Thermodynamics of Uranium: North-Holland, Amsterdam, 1, 714p. (4 U solutes, 21 U solids) +# 90how/joh: http://dx.doi.org/10.1016/S0144-2449(05)80307-0 (Stilbite) +# 75kas/bor: Kashkay, C.H.M., Borovskaya,Y.U.B., and Babazade, M.A., 1975, Determination of delG0f298K of synthetic jarosite and its sulfate analogues: Geochem. Intl., 12, 115-121. (Jarosite) +# 87kee/rup: Kee, R.J., Rupley, F.M., and Miller, J.A., 1987, The Chemkin thermodynamic database: SNL Rep. SAND-87-8215, 92p. (Ice) +# 78lan: http://dx.doi.org/10.1016/0016-7037(78)90001-7 (Bassetite, Ningyoite, Saleeite) +# 80lan/her: http://dx.doi.org/10.1016/0016-7037(80)90226-4 (ThCl4) +# 82mar/smi: Martell, A.E., and Smith, R.M., 1982, Critical Stability Constants, Vol. 5: First Supplement: Plenum, New York, 5, 604p. (MgSO4(aq)) +# 74nau/ryz: Naumov, G.B., Ryzhenko, B.N., and Khodakovsky, I.L., 1974, Handbook of Thermodynamic Data: U.S.G.S. WRD-74-001, 328p. (CoCl+, CoFe2O4, CoS, CoSO4:H2O, Delafossite, Ni2SiO4) +# 76mac: http://dx.doi.org/10.1016/0010-938X(76)90066-4 (Mn+3) +# 95pok/hel: http://dx.doi.org/10.2475/ajs.295.10.1255 (4 solutes, 4 solids) +# 85rar 2: http://dx.doi.org/10.1021/cr00070a003 (9 europium solids) +# 87rar 2: Rard, J.A., 1987, Update of the europium data base, October, 1987: LLNL Internal Memo. (3 europium solids) +# 87rua/sew: http://dx.doi.org/10.1016/0016-7037(87)90013-5 (HCl) +# 82sar/bar: Sarkar, A.K., Barnes, M.W., and Roy, D.M., 1982, Longevity of borehole and shaft sealing materials: thermodynamic properties of cements and related phases applied to repository sealing: ONWI Tech. Rep. ONWI-201, 52p. (16 solids) +# 84sve: http://dx.doi.org/10.1016/0016-7037(84)90203-5 (Sphaerocobaltite) +# 78vau/cra: Vaughan, D.J., and Craig, J.R., 1978, Mineral chemistry of metal sulfides: Cambridge Univ. Press, Cambridge, MA. (5 solids) +# 78wol: Wolery, T.J., 1978, Some chemical aspects of hydrothermal processes at mid-oceanic ridges -- A theoretical study. I. Basalt-sea water reaction and chemical cycling between the oceanic crust and the oceans. II. Calculation of chemical equilibrium between aqueous solutions and minerals: Unpub. Ph.D. Diss., Northwestern Univ., Evaston, IL, 263p. (23 clays) +# 87woo/gar: Woods, T.L., and Garrels, R.M., 1987, Thermodynamic values at low temperature for natural inorganic materials: An uncritical summary: Oxford Univ. Press, Oxford. (Atacamite, Brochantite, Dioptase) +# +# Additional carbfix.dat references +# D08: http://dx.doi.org/10.1186/1467-4866-9-10 +# DEW17: Deep Earth Water (DEW) spreadsheet http://www.dewcommunity.org +# HP98: https://doi.org/10.1111/j.1525-1314.1998.00140.x +# HP11: http://dx.doi.org/10.1111/j.1525-1314.2010.00923.x +# Neu00: Neuhoff P.S., 2000, Thermodynamic Properties and Parageneses of Rock-Forming Zeolites. PhD Thesis. Stanford University. +# SBS13: http://dx.doi.org/10.1016/j.gca.2013.04.023 +# SBS14: http://dx.doi.org/10.1016/j.gca.2014.04.008 +# MS97: http://dx.doi.org/10.1016/S0016-7037(97)00241-X +# PB82: http://doi.org/10.1016/0016-7037(82)90056-4 +# P+96: http://dx.doi.org/10.1016/0016-7037(96)00123-8 +# SK95: http://doi.org/10.1016/0016-7037(95)00058-8 +# SS97: http://doi.org/10.1016/S0016-7037(97)00291-3 +# TS01: http://dx.doi.org/10.1016/S0016-7037(01)00705-0 +# Z+16: http://dx.doi.org/10.1016/j.cageo.2016.02.013 +# +# Species have various valid temperature ranges, noted in the Range parameter. Currently, Phreeqc does not use this parameter, so it is up to the user to remain in the valid temperature range for all data used. + +# Example entry block: + +# Formation reaction from basis species +# -llnl_gamma # ion size parameter in B-dot Debye-Huckel equation +# log_k # at 25C, 1 bar, used if no -delta_H or -analytic +# -delta_H # molar enthalpy of reaction, used if no -analytic +# # deltafH # molar enthalpy of formation from reference compounds +# -analytic b1 b2 b3 b4 b5 b6 # logK = b1 + b2*T + b3/T + b4*log(T) + b5/T2 + b6*T2 +# # Range Tmin-Tmax # of validity of -analytic +# -Vm a1 a2 a3 a4 omega # See APP14, SH88 for equations +# # Extrapol # extrapolation algorithm +# # Ref # references +#----------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- + +# DATABASE STARTS BELOW +# +LLNL_AQUEOUS_MODEL_PARAMETERS +-temperatures + 0.01 25 60 100 + 150 200 250 300 +#debye huckel a (adh) +-dh_a + 0.4939 0.5114 0.5465 0.5995 + 0.6855 0.7994 0.9593 1.2180 +#debye huckel b (bdh) +-dh_b + 0.3253 0.3288 0.3346 0.3421 + 0.3525 0.3639 0.3766 0.3925 +-bdot + 0.0374 0.0410 0.0438 0.0460 + 0.0470 0.0470 0.0340 0 +#cco2 (coefficients for the Drummond (1981) polynomial) +-co2_coefs + -1.0312 0.0012806 + 255.9 0.4445 + -0.001606 + +SOLUTION_MASTER_SPECIES + +#element species alk gfw_formula element_gfw + +Al Al+3 0 Al 26.9815 +Alkalinity HCO3- 1 Ca0.5(CO3)0.5 50.05 +B B(OH)3 0 B 10.811 +B(3) B(OH)3 0 B -36.44179 +Ba Ba+2 0 Ba 137.3270 +C(-4) CH4 0 CH4 -33.31051 +C(-3) C2H6 0 C2H6 -30.54674 +C(-2) C2H4 0 C2H4 -28.08539 +C HCO3- 1 HCO3 12.011 +C(+2) CO 0 C -23.87691 +C(+4) HCO3- 1 HCO3 -22.05727 +Ca Ca+2 0 Ca 40.078 +Ce Ce+3 0 Ce 140.115 +Ce(+2) Ce+2 0 Ce +Ce(+3) Ce+3 0 Ce +Ce(+4) Ce+4 0 Ce +Cl Cl- 0 Cl 35.4527 +Cl(-1) Cl- 0 Cl -17.43358 +Cl(1) ClO- 0 Cl -16.11094 +Cl(3) ClO2- 0 Cl -14.87484 +Cl(5) ClO3- 0 Cl -13.71476 +Cl(7) ClO4- 0 Cl +Co Co+2 0 Co 58.9332 +Co(+2) Co+2 0 Co +Co(+3) Co+3 0 Co +Cr CrO4-2 0 CrO4-2 51.9961 +Cr(+2) Cr+2 0 Cr +Cr(+3) Cr+3 0 Cr +Cr(+6) CrO4-2 0 Cr +Cd Cd+2 0 Cd 112.411 +Cu Cu+2 0 Cu 63.546 +Cu(+1) Cu+1 0 Cu +Cu(+2) Cu+2 0 Cu +E e- 0 0 0 +Eu Eu+3 0 Eu 151.965 +Eu(+2) Eu+2 0 Eu +Eu(+3) Eu+3 0 Eu +F F- 0 F 18.9984 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe +Fe(+3) Fe+3 -2 Fe +Gd Gd+3 0 Gd 157.25 +Gd(+3) Gd+3 0 Gd +H H+ -1 H 1.0079 +H(0) H2 0 H +H(+1) H+ -1 0 +K K+ 0 K 39.0983 +Li Li+ 0 Li 6.941 +Mg Mg+2 0 Mg 24.305 +Mn Mn+2 0 Mn 54.938 +Mn(+2) Mn+2 0 Mn +Mn(+3) Mn+3 0 Mn +Mn(+6) MnO4-2 0 Mn +Mn(+7) MnO4- 0 Mn +Mo MoO4-2 0 Mo 95.94 +N NH3 1 N 14.0067 +N(-3) NH3 1 N +N(0) N2 0 N +N(+3) NO2- 0 N +N(+5) NO3- 0 N +Na Na+ 0 Na 22.9898 +Ni Ni+2 0 Ni 58.69 +O H2O 0 O 15.994 +O(-2) H2O 0 0 +O(0) O2 0 O +P HPO4-2 2 P 30.9738 +P(5) HPO4-2 2 P +Pb Pb+2 0 Pb 207.20 +Pb(+2) Pb+2 0 Pb +Pb(+4) Pb+4 0 Pb +S SO4-2 0 SO4 32.066 +S(-2) HS- 1 S +S(+2) S2O3-2 0 S +S(+3) S2O4-2 0 S +S(+4) SO3-2 0 S +S(+5) S2O5-2 0 S +S(+6) SO4-2 0 SO4 +S(+7) S2O8-2 0 S +S(+8) HSO5- 0 S +Sc Sc+3 0 Sc 44.9559 +Si SiO2 0 SiO2 28.0855 +Sm Sm+3 0 Sm 150.36 +Sm(+2) Sm+2 0 Sm +Sm(+3) Sm+3 0 Sm +Sr Sr+2 0.0 Sr 87.62 +Th Th+4 0 Th 232.0381 +Ti Ti(OH)4 0 Ti 47.88 +U UO2+2 0 U 238.0289 +U(+3) U+3 0 U +U(+4) U+4 0 U +U(+5) UO2+ 0 U +U(+6) UO2+2 0 U +Zn Zn+2 0 Zn 65.39 + + + +SOLUTION_SPECIES + +#------------------ +# 31 basis species +#------------------ + +Al+3 = Al+3 + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -128.681 kcal/mol + -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # APP14, BH86 + +B(OH)3 = B(OH)3 + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -256.82 kcal/mol + -Vm 7.0643 8.847 3.5844 -3.1451 -0.2 0 0 0 0 0 # SHS89 + +Ca+2 = Ca+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -129.8 kcal/mol + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # APP14 + +Cd+2 = Cd+2 + -llnl_gamma 5.0000 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cd+2 +# Enthalpy of formation: -18.14 kcal/mol + +Cl- = Cl- + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -39.933 kcal/mol + -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 # APP14 + +Co+2 = Co+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -13.9 kcal/mol + -Vm -1.2252 -8.9356 5.3191 -2.4095 1.47690 0 0 0 0 0 # SSW+97 + +CrO4-2 = CrO4-2 + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -210.6 kcal/mol + -Vm 5.4891 5.6223 3.5382 -3.0113 3.00240 0 0 0 0 0 # SSW+97 + +Cu+2 = Cu+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH 15.7 kcal/mol + -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 # APP14 + +e- = e- + +Eu+3 = Eu+3 + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -144.7 kcal/mol + -Vm -3.1037 -15.3599 11.7871 -2.144 2.3161 0 0 0 0 0 # SH88 + +F- = F- + -llnl_gamma 3.5000 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -80.15 kcal/mol + -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 # APP14 + +Fe+2 = Fe+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -22.05 kcal/mol + -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 # APP14 + +Gd+3 = Gd+3 + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -164.2 kcal/mol + -Vm -2.9771 -15.0506 11.6656 -2.1568 2.3265 0 0 0 0 0 # SH88 + +H+ = H+ + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -0 kJ/mol + +HCO3- = HCO3- + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -164.898 kcal/mol + -Vm 7.5621 1.1505 1.2346 -2.8266 1.27330 0 0 0 0 0 # SH88 + +HPO4-2 = HPO4-2 + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -308.815 kcal/mol + -Vm 3.6315 1.0857 5.3233 -2.8239 3.33630 0 0 0 0 0 # SH88 + +K+ = K+ + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -60.27 kcal/mol + -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 # APP14 + +Li+ = Li+ + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -66.552 kcal/mol + -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # APP14, E68 + +Mg+2 = Mg+2 + -llnl_gamma 8 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -111.367 kcal/mol + -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 # APP14 + +Mn+2 = Mn+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -52.724 kcal/mol + -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # APP14 + +MoO4-2 = MoO4-2 + -llnl_gamma 4.5 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -238.5 kcal/mol + -Vm 6.9651 2.7095 18.6617 -2.8909 3.07770 0 0 0 0 0 # SSW+97 + +NH3 = NH3 + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -19.44 kcal/mol + -Vm 5.0911 2.797 8.6248 -2.8946 -7.690e-2 0 0 0 0 0 # SHS89 + +Na+ = Na+ + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -57.433 kcal/mol + -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # APP14 + +Ni+2 = Ni+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -12.9 kcal/mol + -Vm -1.6942 -11.9181 10.4344 -2.2863 1.50670 0 0 0 0 0 # SH88 + +H2O = H2O + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -68.317 kcal/mol + +SO4-2 = SO4-2 + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -217.4 kcal/mol + -Vm 8.0 2.3 -46.04 6.245 3.82 0 0 0 0 1 # APP14 + +Sc+3 = Sc+3 + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -146.8 kcal/mol + -Vm -2.1109 -12.9294 10.817 -2.2444 2.5003 0 0 0 0 0 # SSW+97 + +SiO2 = SiO2 + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -209.775 kcal/mol + -Vm 1.9 1.7 20 -2.7 0.12910 0 0 0 0 0 # SHS89 + +Sm+3 = Sm+3 + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -165.2 kcal/mol + -Vm -3.2065 -15.6108 11.8857 -2.1337 2.2955 0 0 0 0 0 # SH88 + +Th+4 = Th+4 + -llnl_gamma 11 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -183.8 kcal/mol + -Vm -4.2886 -18.25 12.9154 -2.0244 3.70930 0 0 0 0 0 # SSW+97 + +Ti(OH)4 = Ti(OH)4 + -llnl_gamma 3 + log_k 0 +# deltafH -0 kcal/mol + -Vm 7.366874 10.21009 1.152964 -3.201004 0.01498566 0 0 0 0 0 # Ste01 + +UO2+2 = UO2+2 + -llnl_gamma 4.5 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -1019 kJ/mol + -Vm 3.0256 -4.1084 15.3326 -2.6091 1.40990 0 0 0 0 0 # SSW+97 + +Zn+2 = Zn+2 + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol +# deltafH -36.66 kcal/mol + -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 # APP14 + +Ba+2 = Ba+2 + -llnl_gamma 5.0 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ba+2 +# Enthalpy of formation: -128.5 kcal/mol + +Ce+3 = Ce+3 + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ce+3 +# Enthalpy of formation: -167.4 kcal/mol + +Pb+2 = Pb+2 + -llnl_gamma 4.5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pb+2 +# Enthalpy of formation: 0.22 kcal/mol + +Sr+2 = Sr+2 + -llnl_gamma 5.0 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sr+2 +# Enthalpy of formation: -131.67 kcal/mol +#------------------- +# 40 Redox couples +#------------------- + +2H2O = O2 + 4H+ + 4e- + -CO2_llnl_gamma + log_k -85.9951 + -delta_H 559.543 kJ/mol +# deltafH -2.9 kcal/mol + -analytic 38.0229 7.99407e-3 -2.7655e4 -1.4506e1 199838.45 +# Range 0-350 + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 +# Extrapol supcrt92 +# Ref SHS89 + +SO4-2 + H+ = HS- + 2 O2 + -llnl_gamma 3.5 + log_k -138.3169 + -delta_H 869.226 kJ/mol +# deltafH -3.85 kcal/mol + -analytic 2.6251e1 3.9525e-2 -4.5443e4 -1.1107e1 3.1843e5 +# Range 0-350 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.44100 +# Extrapol supcrt92 +# Ref SH88 + +.5 O2 + 2 HS- = S2-2 + H2O + -llnl_gamma 4.0 + log_k 33.2673 +# deltafH -0 kcal/mol + -analytic 0.21730e2 -0.12307e-2 0.10098e5 -0.88813e1 0.15757e3 + -mass_balance S(-2)2 +# Range 0-350 + -Vm 5.5797 5.8426 3.4536 -3.0205 3.10830 +# Extrapol supcrt92 +# Ref SH88 + +2 H+ + 2 SO3-2 = S2O3-2 + O2 + H2O + -llnl_gamma 4.0 + log_k -40.2906 +# deltafH -0 kcal/mol + -analytic 0.77679e2 0.65761e-1 -0.15438e5 -0.34651e2 -0.24092e3 +# Range 0-350 + -Vm 6.6685 12.4951 -7.7281 -3.2955 2.96940 +# Extrapol supcrt92 +# Ref SH88 + +H+ + HCO3- + H2O = CH4 + 2 O2 + -llnl_gamma 3.0 + log_k -144.1412 + -delta_H 863.599 kJ/mol +# deltafH -21.01 kcal/mol + -analytic -0.41698e2 0.36584e-1 -0.40675e5 0.93479e1 -0.63468e3 +# Range 0-350 + -Vm 6.7617 8.7279 2.3212 -3.1397 -0.31790 +# Extrapol supcrt92 +# Ref SH90 + +2 H+ + 2 HCO3- + H2O = C2H6 + 3.5 O2 + -llnl_gamma 3.0 + log_k -228.6072 +# deltafH -0 kcal/mol + #analytic -0.10777e2 0.72105e-1 -0.67489e5 -0.13915e2 -0.10531e4 + -analytic -491.3 1.148 -10004 0 0 -8.06e-4 # !!! Using CHNOSZ, discrepant with above expression unless the first term is -0.10777e2 instead of 0.10777e2 +# Range 0-350 + -Vm 8.75 13.1051 1.6258 -3.3207 -0.06270 +# Extrapol supcrt92 +# Ref SH90 + +2 H+ + 2 HCO3- = C2H4 + 3 O2 + -llnl_gamma 3.0 + log_k -254.5034 + -delta_H 1446.6 kJ/mol +# deltafH 24.65 kcal/mol + #analytic -0.30329e2 0.71187e-1 -0.73140e5 + -analytic 6e-2 3.60e-2 -7.17e4 +# Range 0-350 + -Vm 7.856 12.6391 -1.8737 -3.3014 -0.4 +# Extrapol supcrt92 +# Ref SH90 + +HCO3- + H+ = CO + H2O + 0.5 O2 + -llnl_gamma 3.0 + log_k -41.7002 + -delta_H 277.069 kJ/mol +# deltafH -28.91 kcal/mol + -analytic 1.0028e2 4.6877e-2 -1.8062e4 -4.0263e1 3.8031e5 +# Range 0-350 + -Vm 6.2373 7.4498 2.8184 -3.0869 -0.37150 +# Extrapol supcrt92 +# Ref SM93 + +Cl- + 0.5 O2 = ClO- + -llnl_gamma 4.0 + log_k -15.1014 + -delta_H 66.0361 kJ/mol +# deltafH -25.6 kcal/mol + -analytic 6.1314e1 3.4812e-3 -6.0952e3 -2.3043e1 -9.5128e1 +# Range 0-350 + -Vm 2.3599 -2.0164 6.5356 -2.6955 1.47670 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +O2 + Cl- = ClO2- + -llnl_gamma 4.0 + log_k -23.108 + -delta_H 112.688 kJ/mol +# deltafH -15.9 kcal/mol + -analytic 3.3638e0 -6.1675e-3 -4.9726e3 -2.0467e0 -2.5769e5 +# Range 0-350 + -Vm 5.2163 4.958 3.7949 -2.9839 1.2637 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +1.5 O2 + Cl- = ClO3- + -llnl_gamma 3.5 + log_k -17.2608 + -delta_H 81.3077 kJ/mol +# deltafH -24.85 kcal/mol + -analytic 2.8852e1 -4.8281e-3 -4.6779e3 -1.0772e1 -2.0783e5 +# Range 0-350 + -Vm 7.1665 9.7172 1.9307 -3.1807 1.0418 +# Extrapol supcrt92 +# Ref SH88 + +2 O2 + Cl- = ClO4- + -llnl_gamma 3.5 + log_k -15.7091 + -delta_H 62.0194 kJ/mol +# deltafH -30.91 kcal/mol + -analytic 7.0280e1 -6.8927e-5 -5.5690e3 -2.6446e1 -1.6596e5 +# Range 0-350 + -Vm 8.1411 15.5654 -7.8077 -3.4224 0.9699 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +H+ + Co+2 + 0.25 O2 = Co+3 + 0.5 H2O + -llnl_gamma 5.0 + log_k -11.4845 + -delta_H 10.3198 kJ/mol +# deltafH 22 kcal/mol + -analytic -2.2827e1 -1.2222e-2 -7.2117e2 7.0306 -1.1247e1 +# Range 0-350 + -Vm -2.8678 -14.7777 11.5439 -2.1680 2.6901 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +4 H+ + CrO4-2 = Cr+2 + 2 H2O + O2 + -llnl_gamma 4.5 + log_k -21.6373 + -delta_H 153.829 kJ/mol +# deltafH -34.3 kcal/mol + -analytic 6.9003e1 6.2884e-2 -6.9847e3 -3.4720e1 -1.0901e2 +# Range 0-350 + -Vm -0.8036 -9.74 9.5688 -2.3762 1.4287 # SSW+97 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 76del/hal differ by 2 log K at 0C, 0.7 log K at 300C + +5 H+ + CrO4-2 = Cr+3 + 2.5 H2O + 0.75 O2 + -llnl_gamma 9.0 + log_k 8.3842 + -delta_H -81.0336 kJ/mol +# deltafH -57 kcal/mol + -analytic 5.1963e1 6.0932e-2 5.4256e3 -3.2290e1 8.4645e1 +# Range 0-350 + -Vm -2.7824 -14.5709 11.4661 -2.1765 2.7403 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 76del/hal differ by 1.5 log K at 0C, 0.8 log K at 300C + +Cu+2 + 0.5 H2O = Cu+ + H+ + 0.25 O2 + -llnl_gamma 4.0 + log_k -18.7704 + -delta_H 145.877 kJ/mol +# deltafH 17.132 kcal/mol + -analytic 3.7909e1 1.3731e-2 -8.1506e3 -1.3508e1 -1.2719e2 +# Range 0-350 + -Vm 0.807 -5.804 8.0165 -2.5390 0.40460 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +Eu+3 + 0.5 H2O = Eu+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -27.5115 + -delta_H 217.708 kJ/mol +# deltafH -126.1 kcal/mol + -analytic 3.0300e1 1.4126e-2 -1.2319e4 -9.0585e0 1.5289e5 +# Range 0-350 + -Vm 0.0407 -7.6776 8.7578 -2.4615 1.0929 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +H+ + Fe+2 + 0.25 O2 = Fe+3 + 0.5 H2O + -llnl_gamma 9.0 + log_k 8.4899 + -delta_H -97.209 kJ/mol +# deltafH -11.85 kcal/mol + -analytic -1.7808e1 -1.1753e-2 4.7609e3 5.5866 7.4295e1 +# Range 0-350 + -Vm -2.4256 -13.6961 11.1141 -2.2127 2.58120 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +H2O = H2 + 0.5 O2 + -CO2_llnl_gamma + log_k -46.1066 + -delta_H 275.588 kJ/mol +# deltafH -1 kcal/mol + -analytic 6.6835e1 1.7172e-2 -1.8849e4 -2.4092e1 4.2501e5 +# Range 0-350 + -Vm 5.1427 4.7758 3.8729 -2.9764 -0.209 +# Extrapol supcrt92 +# Ref SHS89 + +SO4-2 + H+ + 0.5 O2 = HSO5- + -llnl_gamma 4.0 + log_k -17.2865 + -delta_H 140.038 kJ/mol +# deltafH -185.38 kcal/mol + -analytic 5.9944e1 3.0904e-2 -7.7494e3 -2.4420e1 -1.2094e2 +# Range 0-350 + -Vm 8.9391 14.043 0.2349 -3.3594 0.86110 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +Mn+2 + H+ + 0.25 O2 = Mn+3 + 0.5 H2O + -llnl_gamma 5.0 + log_k -4.0811 + -delta_H -65.2892 kJ/mol +# deltafH -34.895 kcal/mol + -analytic 3.8873e1 1.7458e-2 2.0757e3 -2.2274e1 3.2378e1 +# Range 0-350 + -Vm -2.932 -14.934 11.6041 -2.1615 2.70250 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 76mac match + +2 H2O + O2 + Mn+2 = MnO4-2 + 4 H+ + -llnl_gamma 4.0 + log_k -32.4146 + -delta_H 151.703 kJ/mol +# deltafH -156 kcal/mol + -analytic -1.0407e1 -4.6464e-2 -1.0515e4 1.0943e1 -1.6408e2 +# Range 0-350 + -Vm 5.6596 6.0368 3.3786 -3.0285 2.98030 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 NH3 + 1.5 O2 = N2 + 3 H2O + -llnl_gamma 3.0 + log_k 116.4609 + -delta_H -687.08 kJ/mol +# deltafH -2.495 kcal/mol + -analytic -8.2621e1 -1.4671e-2 4.0068e4 2.9090e1 -2.5924e5 +# Range 0-350 + -Vm 6.2046 7.3685 2.8539 -3.0836 -0.34680 +# Extrapol supcrt92 +# Ref SHS89 + +1.5 O2 + NH3 = NO2- + H+ + H2O + -llnl_gamma 3.0 + log_k +46.8653 + -delta_H -290.901 kJ/mol +# deltafH -25 kcal/mol + -analytic -1.7011e1 -3.3459e-2 1.3999e4 1.1078e1 -4.8255e4 +# Range 0-350 + -Vm 5.5864 5.859 3.4472 -3.0212 1.18470 +# Extrapol supcrt92 +# Ref SH88 + +2 O2 + NH3 = NO3- + H+ + H2O + -llnl_gamma 3.0 + log_k 62.1001 + -delta_H -387.045 kJ/mol +# deltafH -49.429 kcal/mol + -analytic -3.9468e1 -3.9697e-2 2.0614e4 1.8872e1 -2.1917e5 +# Range 0-350 + -Vm 7.3161 6.7824 -4.6838 -3.0594 1.09770 +# Extrapol supcrt92 +# Ref SH88 + +2 H+ + 2 SO3-2 = S2O4-2 + .5 O2 + H2O + -llnl_gamma 5.0 + log_k -25.2076 +# deltafH -0 kcal/mol + -analytic -2.3172e2 2.0393e-3 -7.1011 8.3239e1 9.4155e-1 +# Range 0-350 + -Vm 6.6784 8.528 2.3917 -3.1314 2.87720 +# Extrapol supcrt92 +# Ref SSW+97 + +2 SO3-2 + .5 O2 + 2 H+ = S2O6-2 + H2O + -llnl_gamma 4.0 + log_k 41.8289 +# deltafH -0 kcal/mol + -analytic 0.14458e3 0.61449e-1 0.71877e4 -0.58657e2 0.11211e3 +# Range 0-350 + -Vm 8.2257 12.3054 0.9087 -3.2876 2.75870 +# Extrapol supcrt92 +# Ref SSW+97 + +2 SO3-2 + 1.5 O2 + 2 H+ = S2O8-2 + H2O + -llnl_gamma 4.0 + log_k 70.7489 +# deltafH -0 kcal/mol + -analytic 0.18394e3 0.60414e-1 0.13864e5 -0.71804e2 0.21628e3 +# Range 0-350 + -Vm 13.3622 24.8454 -4.0153 -3.8061 2.32810 +# Extrapol supcrt92 +# Ref SH88 + +O2 + H+ + 3 HS- = S3-2 + 2 H2O + -llnl_gamma 4.0 + log_k 79.3915 +# deltafH -0 kcal/mol + -analytic -0.51626e2 0.70208e-2 0.31797e5 0.11927e2 -0.64249e6 + -mass_balance S(-2)3 +# Range 0-350 + -Vm 6.7661 8.7396 2.315 -3.1403 2.97490 +# Extrapol supcrt92 +# Ref SH88 + +3 SO3-2 + 4 H+ = S3O6-2 + .5 O2 + 2 H2O + -llnl_gamma 4.0 + log_k -6.2316 +# deltafH -0 kcal/mol + -analytic 0.23664e3 0.12702 -0.10110e5 -0.99715e2 -0.15783e3 +# Range 0-350 + -Vm 8.4155 12.7691 0.7268 -3.3068 2.71310 +# Extrapol supcrt92 +# Ref SSW+97 + +1.5 O2 + 2 H+ + 4 HS- = S4-2 + 3 H2O + -llnl_gamma 4.0 + log_k 125.2958 +# deltafH -0 kcal/mol + -analytic 0.20875e3 0.58133e-1 0.33278e5 -0.85833e2 0.51921e3 + -mass_balance S(-2)4 +# Range 0-350 + -Vm 7.9381 11.6012 1.1902 -3.2586 2.83900 +# Extrapol supcrt92 +# Ref SH88 + +4 SO3-2 + 6 H+ = S4O6-2 + 1.5 O2 + 3 H2O + -llnl_gamma 4.0 + log_k -38.3859 +# deltafH -0 kcal/mol + -analytic 0.32239e3 0.19555 -0.23617e5 -0.13729e3 -0.36862e3 +# Range 0-350 + -Vm 10.2672 17.2902 -1.0502 -3.4937 2.28050 +# Extrapol supcrt92 +# Ref SSW+97 + +2 O2 + 3 H+ + 5 HS- = S5-2 + 4 H2O + -llnl_gamma 4.0 + log_k 170.9802 +# deltafH -0 kcal/mol + -analytic 0.30329e3 0.88033e-1 0.44739e5 -0.12471e3 0.69803e3 + -mass_balance S(-2)5 +# Range 0-350 + -Vm 9.1107 14.4645 0.0649 -3.3770 2.70510 +# Extrapol supcrt92 +# Ref SH88 + +5 SO3-2 + 8 H+ = S5O6-2 + 2.5 O2 + 4 H2O + -llnl_gamma 4.0 + log_k -99.4206 +# deltafH -0 kcal/mol + -analytic 0.42074e3 0.25833 -0.43878e5 -0.18178e3 -0.68480e3 +# Range 0-350 + -Vm 8.8725 13.8806 0.2986 -3.3527 2.60760 +# Extrapol supcrt92 +# Ref SSW+97 + +H+ + HCO3- + HS- + NH3 = SCN- + 3 H2O + -llnl_gamma 3.5 + log_k 3.0070 +# deltafH -0 kcal/mol + -analytic 0.16539e3 0.49623e-1 -0.44624e4 -0.65544e2 -0.69680e2 +# Range 0-350 + -Vm 7.0244 9.3687 2.0708 -3.1662 1.10730 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +SO4-2 = SO3-2 + 0.5 O2 + -llnl_gamma 4.5 + log_k -46.6244 + -delta_H 267.985 kJ/mol +# deltafH -151.9 kcal/mol + -analytic -1.3771e1 6.5102e-4 -1.3330e4 4.7164 -2.0800e2 +# Range 0-350 + -Vm 2.4632 -1.7691 6.4494 -2.7058 3.321 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +Sm+3 + 0.5 H2O = Sm+2 + H+ + 0.25 O2 + -llnl_gamma 4.5 + log_k -47.9624 + -delta_H 326.911 kJ/mol +# deltafH -120.5 kcal/mol + -analytic -1.0217e1 7.7548e-3 -1.6285e4 5.4711 9.1931e4 +# Range 0-350 + -Vm -0.0353 -7.8592 8.8194 -2.454 1.1512 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +UO2+2 + H+ = U+3 + 0.75 O2 + 0.5 H2O + -llnl_gamma 5.0 + log_k -64.8028 + -delta_H 377.881 kJ/mol +# deltafH -489.1 kJ/mol + -analytic 2.5133e1 6.4088e-3 -2.2542e4 -8.1423 3.4793e5 +# Range 0-350 + -Vm -2.8438 -14.722 11.528 -2.1703 2.27520 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +2 H+ + UO2+2 = U+4 + H2O + 0.5 O2 + -llnl_gamma 5.5 + log_k -33.9491 + -delta_H 135.895 kJ/mol +# deltafH -591.2 kJ/mol + -analytic 4.4837e1 1.0129e-2 -1.1787e4 -1.9194e1 4.6436e5 +# Range 0-350 + -Vm -4.2836 -18.2319 12.8955 -2.0252 3.68350 # SSW+97 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +UO2+2 + 0.5 H2O = UO2+ + H+ + 0.25 O2 + -llnl_gamma 4.0 + log_k -20.0169 + -delta_H 133.759 kJ/mol +# deltafH -1025.13 kJ/mol + -analytic 8.0480 9.5845e-3 -6.5994e3 -3.5515 -1.0298e2 +# Range 0-350 + -Vm 3.3767 0.4614 5.5725 -2.7980 0.63880 # SSW+97 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +#--------------------------- +# 156 other aqueous species +#--------------------------- + +2 CH3COOH + Al+3 = Al(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -5.595 + -delta_H -46.8566 kJ/mol +# deltafH -372.08 kcal/mol + -analytic -4.2528e1 2.1431e-3 3.1658e2 1.1585e1 5.8604e5 +# Range 0-350 + -Vm 8.9971 14.1844 0.1805 -3.3653 1.39180 +# Extrapol supcrt92 +# Ref SK93, differ by 2.2 log K at 0C, 1 log K at 300C + +4 H2O + Al+3 = Al(OH)4- + 4 H+ + -llnl_gamma 4.0 + log_k -22.8833 + -delta_H 180.899 kJ/mol +# deltafH -222.079 kcal/mol + -analytic 1.0803e1 -3.4379e-3 -9.7391e3 0e0 0e0 +# Range 0-350 + -Vm 3.7221 3.9954 -1.5879 -2.9441 1.74180 +# Extrapol supcrt92 +# Ref SSW+97, 95pok/hel match + +H2O + Al+3 = Al(OH)+2 + H+ + -llnl_gamma 4.5 + log_k -4.9571 + -delta_H 49.798 kJ/mol +# deltafH -185.096 kcal/mol + -analytic -2.6224e-1 8.8816e-3 -1.8686e3 -4.3195e-1 -2.9158e1 +# Range 0-350 + -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # APP14, BH86 +# Extrapol supcrt92 +# Ref SSW+97, 95pok/hel match + +B(OH)3 = BO2- + H+ + H2O + -llnl_gamma 4.0 + log_k -9.2449 + -delta_H 16.3302 kJ/mol +# deltafH -184.6 kcal/mol + -analytic -1.0500e2 -3.3447e-2 1.4706e3 4.0724e1 2.2978e1 +# Range 0-350 + -Vm -2.2428 -6.2065 -6.3216 -2.5224 1.75950 +# Extrapol supcrt92 +# Ref SH88 + +HCO3- + H+ = CO2 + H2O + -CO2_llnl_gamma + log_k 6.3447 + -delta_H -9.7027 kJ/mol +# deltafH -98.9 kcal/mol + -analytic -1.0534e1 2.1746e-2 2.5216e3 7.9125e-1 3.9351e1 +# Range 0-350 + -Vm 6.2466 7.4711 2.8136 -3.0879 -0.1934 +# Extrapol supcrt92 +# Ref SSW01, SHS89 + +HCO3- = CO3-2 + H+ + -llnl_gamma 4.5 + log_k -10.3288 + -delta_H 14.6984 kJ/mol +# deltafH -161.385 kcal/mol + -analytic -6.9958e1 -3.3526e-2 -7.0846e1 2.8224e1 -1.0849 +# Range 0-350 + -Vm 2.8524 -3.9844 6.4142 -2.6143 3.39140 +# Extrapol supcrt92 +# Ref SH88 + +NH3 + HCO3- = CN- + 2 H2O + 0.5 O2 + -llnl_gamma 3.0 + log_k -56.0505 + -delta_H 344.151 kJ/mol +# deltafH 36 kcal/mol + -analytic -1.1174e1 3.8167e-3 -1.7063e4 4.5349e0 -2.6625e2 +# Range 0-350 + -Vm 5.4714 5.5813 3.5497 -3.0096 1.29000 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +HCO3- + H+ = HCOOH + 0.5 O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -39.0524 + -analytic -16.6 0.041 -10000 0 0 -1.205e-5 +# Range 0-350 + -Vm 6.3957 7.7713 2.8318 -3.1002 -0.33 +# Extrapol supcrt92 +# Ref Sho95 + +HCOOH = HCOO- + H+ + -llnl_gamma 3.5 # EQ3/6 data0.sup + log_k -3.752994 + -analytic -6.456 0.01694 0 0 0 -2.71e-5 +# Range 0-350 + -Vm 5.7842 4.7242 7.363 -2.9742 1.3003 +# Extrapol supcrt92 +# Ref Sho95 + +2 HCO3- + 2 H+ = CH3COOH + 2 O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -141.99219 + -analytic -6.037 0.0104 -42362 0 0 3.604e-5 +# Range 0-350 + -Vm 11.6198 5.218 2.5088 -2.9946 -0.15 +# Extrapol supcrt92 +# Ref Sho95 + +CH3COOH = CH3COO- + H+ + -llnl_gamma 4.5 + log_k -4.7572 +# deltafH -0 kcal/mol + -analytic -0.96597e2 -0.34535e-1 0.19753e4 0.38593e2 0.30850e2 +# Range 0-350 + -Vm 7.7525 8.6996 7.5825 -3.1385 1.31820 +# Extrapol supcrt92 +# Ref Sho95 + +2 NH3 + HCO3- + H+ = CO(NH2)2 + 2 H2O + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k 6.631821 + -analytic 15.98 -4.41e-2 0 0 0 4.25e-5 +# Range 0-350 + -Vm 7.7158 7.3031 10.9353 -3.0808 -0.3006 +# Extrapol supcrt92 +# Ref SM93 + +3 H+ + 3 HCO3- + H2O = C3H8 + 5 O2 + -llnl_gamma 3.0 # thermo.com.V8.R6+.tdat + log_k -363.088 + -analytic -8.04e2 1.877 0 0 0 -1.33e-3 +# Range 0-350 + -Vm 10.768 17.6785 -0.5878 -3.5097 -0.165 +# Extrapol supcrt92 +# Ref SH90 + +H+ + HCO3- + H2O = CH3OH + 1.5 O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -117.9046 + -analytic -262.5446137 6.159125942e-1 0 0 0 -4.375362728e-4 +# Range 0-350 + -Vm 6.9383 5.5146 11.4018 -3.0069 -0.14760 +# Extrapol supcrt92 +# Ref SH90 + +H2O + 2 HCO3- + 2 H+ = CH3CH2OH + 3 O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -224.1415 + -analytic -423.8 0.989 -10003 0 0 -6.93e-4 +# Range 0-350 + -Vm 9.2333 9.9581 12.1445 -3.1906 -0.2037 +# Extrapol supcrt92 +# Ref SH90 + +HCO3- + H+ = CH2O + O2 + -llnl_gamma 3.0 # EQ3/6 data0.sup + log_k -86.57248 + -analytic -17.3 0.0404 -24072 0 0 -6.57e-6 +# Range 0-350 + -Vm 5.3113 5.3139 3.3901 -2.9986 -0.3984 +# Extrapol supcrt92 +# Ref SS93 + +2 CH3COOH + Ca+2 = Ca(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.3814 + -delta_H -2.7196 kJ/mol +# deltafH -362.65 kcal/mol + -analytic -1.0320e1 4.0012e-3 -3.6281e3 2.4421 7.0175e5 +# Range 0-350 + -Vm 12.9911 23.9379 -3.6556 -3.7685 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Ca+2 + CH3COOH = CaCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.8263 + -delta_H 1.17152 kJ/mol +# deltafH -245.62 kcal/mol + -analytic -8.8826 3.1672e-3 -1.0764e3 2.0526 2.3599e5 +# Range 0-350 + -Vm 5.9002 6.6232 3.1505 -3.0527 0.36360 +# Extrapol supcrt92 +# Ref SK93 + +HCO3- + Ca+2 = CaCO3 + H+ + -llnl_gamma 3.0 + log_k -7.0017 + -delta_H 30.5767 kJ/mol +# deltafH -287.39 kcal/mol + -analytic 2.3045e2 5.5350e-2 -8.5056e3 -9.1096e1 -1.3279e2 +# Range 0-350 + -Vm -0.3907 -8.7325 9.1753 -2.4179 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +Cl- + Ca+2 = CaCl+ + -llnl_gamma 4.0 + log_k -0.6956 + -delta_H 2.02087 kJ/mol +# deltafH -169.25 kcal/mol + -analytic 8.1498e1 3.8387e-2 -1.3763e3 -3.5968e1 -2.1501e1 +# Range 0-350 + -Vm 2.7148 -1.1497 6.1949 -2.7314 0.48620 +# Extrapol supcrt92 +# Ref SSH97 differ by 0.3 log K at 0C, 1.2 log K at 300C + +2 Cl- + Ca+2 = CaCl2 + -llnl_gamma 3.0 + log_k -0.6436 + -delta_H -5.8325 kJ/mol +# deltafH -211.06 kcal/mol + -analytic 1.8178e2 7.6910e-2 -3.1088e3 -7.8760e1 -4.8563e1 +# Range 0-350 + -Vm 6.2187 7.4058 2.8322 -3.0851 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +SO4-2 + Ca+2 = CaSO4 + -llnl_gamma 3.0 + log_k 2.1111 + -delta_H 5.4392 kJ/mol +# deltafH -345.9 kcal/mol + -analytic 2.8618e2 8.4084e-2 -7.6880e3 -1.1449e2 -1.2005e2 +# Range 0-350 + -Vm 2.7910 -.9666 6.1300 -2.7390 -.0010 # phreeqc.dat, SSH97 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + Co+2 = Co(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.1468 + -delta_H -22.4262 kJ/mol +# deltafH -251.46 kcal/mol + -analytic -2.0661e1 2.9014e-3 -2.2146e3 5.1702 6.4968e5 +# Range 0-350 + -Vm 11.9141 21.312 -2.6321 -3.6599 3.49629 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Co+2 = Co(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -11.281 + -delta_H -48.2415 kJ/mol +# deltafH -373.73 kcal/mol + -analytic 6.3384e1 -4.0669e-3 -1.4715e4 -1.9518e1 2.1524e6 +# Range 0-350 + -Vm 20.3474 41.8989 -10.7127 -4.5110 1.47140 +# Extrapol supcrt92 +# Ref SK93 + +Co+2 + CH3COOH = CoCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.2985 + -delta_H -8.70272 kJ/mol +# deltafH -132.08 kcal/mol + -analytic -5.4858 1.9147e-3 -1.1292e3 9.0555e-1 2.8223e5 +# Range 0-350 + -Vm 5.0294 4.4992 3.9806 -2.9649 0.64720 +# Extrapol supcrt92 +# Ref SK93 + +Co+2 + Cl- = CoCl+ + -llnl_gamma 4.0 + log_k 0.1547 + -delta_H 1.71962 kJ/mol +# deltafH -53.422 kcal/mol + -analytic 1.5234e2 5.6958e-2 -3.3258e3 -6.3849e1 -5.1942e1 +# Range 0-350 + -Vm 1.8028 -3.3766 7.0702 -2.6394 0.71910 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 74nau/ryz match + +2 H+ + 2 CrO4-2 = Cr2O7-2 + H2O + -llnl_gamma 4.0 + log_k 14.5192 + -delta_H -13.8783 kJ/mol +# deltafH -356.2 kcal/mol + -analytic 1.3749e2 6.5773e-2 -7.9472e2 -5.6525e1 -1.2441e1 +# Range 0-350 + -Vm 12.4303 22.568 -3.1161 -3.7119 2.12160 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 CH3COOH + Cu+2 = Cu(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -5.8824 + -delta_H -25.899 kJ/mol +# deltafH -222.69 kcal/mol + -analytic -2.6689e1 1.8048e-3 -1.8244e3 7.7008 6.5408e5 +# Range 0-350 + -Vm 11.8801 21.2264 -2.5925 -3.6564 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +2 CH3COOH + Cu+ = Cu(CH3COO)2- + 2 H+ + -llnl_gamma 4.0 + log_k -9.2139 + -delta_H -19.5476 kJ/mol +# deltafH -219.74 kcal/mol + -analytic -3.2712e2 -5.9087e-2 1.1386e4 1.2017e2 1.7777e2 +# Range 0-350 + -Vm 15.0715 29.0205 -5.6592 -3.9786 1.06910 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Cu+2 = Cu(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -9.3788 + -delta_H -53.2205 kJ/mol +# deltafH -345.32 kcal/mol + -analytic 3.9475e1 -6.2867e-3 -1.3233e4 -1.0643e1 2.1121e6 +# Range 0-350 + -Vm 20.2654 41.7019 -10.6422 -4.5029 1.3408 +# Extrapol supcrt92 +# Ref SK93 + +Cu+ + CH3COOH = CuCH3COO + H+ + -llnl_gamma 3.0 + log_k -4.4274 + -delta_H -4.19237 kJ/mol +# deltafH -99.97 kcal/mol + -analytic 6.3784 -4.5464e-4 -1.9995e3 -2.8359 2.7224e5 +# Range 0-350 + -Vm 7.3009 10.0483 1.7946 -3.1943 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Cu+2 + CH3COOH = CuCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -2.5252 + -delta_H -11.3805 kJ/mol +# deltafH -103.12 kcal/mol + -analytic -1.4930e1 5.1278e-4 -3.4874e2 4.3605 2.3504e5 +# Range 0-350 + -Vm 4.9722 4.362 4.029 -2.9592 0.56810 +# Extrapol supcrt92 +# Ref SK93 + +2 CH3COOH + Eu+3 = Eu(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -4.6912 + -delta_H -28.3257 kJ/mol +# deltafH -383.67 kcal/mol + -analytic -2.7589e1 1.5772e-3 -1.1008e3 7.9899 5.6652e5 +# Range 0-350 + -Vm 9.3029 14.9307 -0.1123 -3.3961 0.7384 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Eu+3 = Eu(CH3COO)3 + 3 H+ + -llnl_gamma 3.0 + log_k -7.9824 + -delta_H -47.3629 kJ/mol +# deltafH -504.32 kcal/mol + -analytic -3.7470e1 1.9276e-3 -1.0318e3 9.7078 7.4558e5 +# Range 0-350 + -Vm 16.6413 32.8512 -7.1605 -4.137 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Eu+3 + CH3COOH = EuCH3COO+2 + H+ + -llnl_gamma 4.5 + log_k -1.9571 + -delta_H -14.5603 kJ/mol +# deltafH -264.28 kcal/mol + -analytic -1.5090e1 1.0352e-3 -6.4435e2 4.6225 3.1649e5 +# Range 0-350 + -Vm 2.75 -1.0666 6.169 -2.7348 1.5269 +# Extrapol supcrt92 +# Ref SK93 + +HCO3- + Eu+3 = EuCO3+ + H+ + -llnl_gamma 4.0 + log_k -2.4057 + -delta_H 90.7844 kJ/mol +# deltafH -287.9 kcal/mol # OBIGT: -311.27 kcal/mol HSS95 + -analytic 2.3548e2 5.3819e-2 -6.9908e3 -9.3137e1 -1.0915e2 +# Range 0-350 + -Vm -0.9842 -10.1779 9.7343 -2.3581 1.2465 +# Extrapol supcrt92 +# Ref HSS95 + +Eu+2 + Cl- = EuCl+ + -llnl_gamma 4.0 + log_k 0.3819 + -delta_H 8.50607 kJ/mol +# deltafH -164 kcal/mol + -analytic 6.8695e1 3.7619e-2 -1.0809e3 -3.0665e1 -1.6887e1 +# Range 0-350 + -Vm 5.1742 4.8499 3.8487 -2.9794 0.2557 +# Extrapol supcrt92 +# Ref HSS95 + +Eu+3 + Cl- = EuCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 13.9453 kJ/mol +# deltafH -181.3 kcal/mol + -analytic 7.9275e1 3.7878e-2 -1.7895e3 -3.4041e1 -2.7947e1 +# Range 0-350 + -Vm -0.3777 -8.6968 9.1514 -2.4194 1.4671 +# Extrapol supcrt92 +# Ref HSS95 + +2 Cl- + Eu+3 = EuCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 18.6857 kJ/mol +# deltafH -220.1 kcal/mol # OBIGT: -204.6 kcal/mol HSS95 + -analytic 2.1758e2 8.0336e-2 -5.5499e3 -9.0087e1 -8.6665e1 +# Range 0-350 + -Vm 9.1152 14.474 0.0641 -3.3773 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +3 Cl- + Eu+3 = EuCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 11.2926 kJ/mol +# deltafH -261.8 kcal/mol + -analytic 4.2075e2 1.2890e-1 -1.1288e4 -1.7043e2 -1.7627e2 +# Range 0-350 + -Vm 6.2132 7.3881 2.8493 -3.0843 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +3 Cl- + Eu+2 = EuCl3- + -llnl_gamma 4.0 + log_k 2.0253 + -delta_H -3.76978 kJ/mol +# deltafH -246.8 kcal/mol + -analytic 1.1546e1 6.4683e-2 3.7299e3 -1.6672e1 5.8196e1 +# Range 0-350 + -Vm 13.946 26.2721 -4.579 -3.865 0.9527 +# Extrapol supcrt92 +# Ref HSS95 + +4 Cl- + Eu+3 = EuCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -9.90771 kJ/mol +# deltafH -306.8 kcal/mol + -analytic 4.8122e2 1.3081e-1 -1.2950e4 -1.9302e2 -2.0222e2 +# Range 0-350 + -Vm 10.9946 19.066 -1.7473 -3.5671 1.787 +# Extrapol supcrt92 +# Ref HSS95 + +4 Cl- + Eu+2 = EuCl4-2 + -llnl_gamma 4.0 + log_k 2.8470 + -delta_H -19.9493 kJ/mol +# deltafH -290.6 kcal/mol + -analytic -1.2842e2 5.0789e-2 9.8815e3 3.3565e1 1.5423e2 +# Range 0-350 + -Vm 19.473 39.7656 -9.8784 -4.4228 2.4755 +# Extrapol supcrt92 +# Ref HSS95 + +HPO4-2 + H+ + Eu+3 = EuH2PO4+2 + -llnl_gamma 4.5 + log_k 9.4484 + -delta_H -17.0916 kJ/mol +# deltafH -457.6 kcal/mol + -analytic 1.0873e2 6.3416e-2 2.7202e2 -4.8113e1 4.2122 +# Range 0-350 + -Vm 1.4946 -4.1236 7.3517 -2.6084 1.5372 +# Extrapol supcrt92 +# Ref HSS95 + +HCO3- + Eu+3 = EuHCO3+2 + -llnl_gamma 4.5 + log_k 1.6258 + -delta_H 8.77803 kJ/mol +# deltafH -307.5 kcal/mol + -analytic 3.9266e1 3.1608e-2 -9.8731e1 -1.8875e1 -1.5524 +# Range 0-350 + -Vm 0.4928 -6.572 8.3198 -2.5072 1.286 +# Extrapol supcrt92 +# Ref HSS95 + +NO3- + Eu+3 = EuNO3+2 + -llnl_gamma 4.5 + log_k 0.8745 + -delta_H -32.0955 kJ/mol +# deltafH -201.8 kcal/mol + -analytic 1.7398e1 2.5467e-2 2.2683e3 -1.2810e1 3.5389e1 +# Range 0-350 + -Vm 1.2198 -4.7951 7.6178 -2.5807 1.6556 +# Extrapol supcrt92 +# Ref HSS95 + +H2O + Eu+3 = EuO+ + 2 H+ + -llnl_gamma 4.0 + log_k -16.337 + -delta_H 110.947 kJ/mol +# deltafH -186.5 kcal/mol # OBIGT: -177.81 kcal/mol HSS95 + -analytic 1.8876e2 3.0194e-2 -1.3836e4 -6.7770e1 -2.1595e2 +# Range 0-350 + -Vm 2.7458 -1.0743 6.1663 -2.7345 0.4322 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Eu+3 = EuO2- + 4 H+ + -llnl_gamma 4.0 + log_k -34.5066 + -delta_H 281.307 kJ/mol +# deltafH -214.1 kcal/mol # OBIGT: -219.06 kcal/mol HSS95 + -analytic 7.5244e1 3.7089e-4 -1.3587e4 -2.3859e1 -4.6713e5 +# Range 0-350 + -Vm 4.8468 4.0541 4.1548 -2.9465 1.1424 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Eu+3 = EuO2H + 3 H+ + -llnl_gamma 3.0 + log_k -25.4173 + -delta_H 222.313 kJ/mol +# deltafH -228.2 kcal/mol + -analytic 3.6754e2 5.3868e-2 -2.4034e4 -1.3272e2 -3.7514e2 +# Range 0-350 + -Vm 4.8064 3.954 4.1968 -2.9424 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +H2O + Eu+3 = EuOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.9075 + -delta_H 78.0065 kJ/mol +# deltafH -194.373 kcal/mol + -analytic 6.7691e1 1.2066e-2 -6.1871e3 -2.3617e1 -9.6563e1 +# Range 0-350 + -Vm 2.6569 -1.2969 6.2659 -2.7253 1.1815 +# Extrapol supcrt92 +# Ref HSS95 + +SO4-2 + Eu+3 = EuSO4+ + -llnl_gamma 4.0 + log_k 3.6430 + -delta_H 62.3416 kJ/mol +# deltafH -347.2 kcal/mol # OBIGT: -357.2 kcal/mol HSS95 + -analytic 3.0587e2 8.6208e-2 -9.0387e3 -1.2026e2 -1.4113e2 +# Range 0-350 + -Vm 1.4399 -4.2627 7.4184 -2.6027 0.779 +# Extrapol supcrt92 +# Ref HSS95 + +2 CH3COOH + Fe+2 = Fe(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.0295 + -delta_H -20.2924 kJ/mol +# deltafH -259.1 kcal/mol + -analytic -2.9862e1 1.3901e-3 -1.6908e3 8.6283 6.0125e5 +# Range 0-350 + -Vm 12.1698 21.937 -2.8791 -3.6858 -0.038 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +Fe+2 + CH3COOH = FeCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.4671 + -delta_H -3.80744 kJ/mol +# deltafH -139.06 kcal/mol + -analytic -1.3781e1 9.6253e-4 -7.5310e2 4.0135 2.3416e5 +# Range 0-350 + -Vm 5.2246 4.9785 3.7863 -2.9848 0.57560 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +Fe+2 + Cl- = FeCl+ + -llnl_gamma 4.0 + log_k -0.1605 + -delta_H 3.02503 kJ/mol +# deltafH -61.26 kcal/mol + -analytic 8.2435e1 3.7755e-2 -1.4765e3 -3.5918e1 -2.3064e1 +# Range 0-350 + -Vm 2.1468 -2.5367 6.7401 -2.6741 0.7003 +# Extrapol supcrt92 +# Ref SSH97 + +Fe+3 + Cl- = FeCl+2 + -llnl_gamma 4.5 + log_k -0.8108 + -delta_H 36.6421 kJ/mol +# deltafH -180.018 kJ/mol + -analytic 1.6186e2 5.9436e-2 -5.1913e3 -6.5852e1 -8.1053e1 +# Range 0-350 + -Vm -0.7164 -9.5277 9.4878 -2.3851 0.17013 # SSH97 +# Extrapol supcrt92, 64cri/cob +# Ref SSH97, WEP+82 differ by 2.7 log K at 0C, 1.2 log K at 300C + +2 Cl- + Fe+2 = FeCl2 + -llnl_gamma 3.0 + log_k -2.4541 + -delta_H 6.46846 kJ/mol +# deltafH -100.37 kcal/mol + -analytic 1.9171e2 7.8070e-2 -4.1048e3 -8.2292e1 -6.4108e1 +# Range 0-350 + -Vm 5.5057 5.665 3.5164 -3.0131 -0.038 +# Extrapol supcrt92 +# Ref SSH97 differ by 7.2 log K at 0C, 3.2 log K at 300C !! flag + +H2O + Fe+2 = FeOH+ + H+ + -llnl_gamma 4.0 + log_k -9.5 + -analytic 1.706e-1 0 -2.883e3 +# Range 0-350 + -Vm -0.2561 -8.4039 9.0457 -2.4315 0.7003 +# Extrapol supcrt92 +# Ref SSW+97, Marion+03,08 match + +H2O + Fe+3 = FeOH+2 + H+ + -llnl_gamma 4.5 + log_k -2.19 +# deltafH -0 kcal/mol + -analytic 5.300 0 -2.272e3 +# Range 0-350 + -Vm -1.1562 -10.6009 9.9077 -2.3407 1.43820 +# Extrapol supcrt92 +# Ref SSW+97, Marion+08 match + +2 CH3COOH + Gd+3 = Gd(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -4.9625 + -delta_H -22.3426 kJ/mol +# deltafH -401.74 kcal/mol + -analytic -4.3124e1 1.2995e-4 -4.3494e2 1.3677e1 5.1224e5 +# Range 0-350 + -Vm 9.4165 15.2134 -0.2342 -3.4078 0.6223 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Gd+3 = Gd(CH3COO)3 + 3 H+ + -llnl_gamma 3.0 + log_k -8.3489 + -delta_H -37.9907 kJ/mol +# deltafH -521.58 kcal/mol + -analytic -8.8296e1 -5.0939e-3 1.2268e3 2.8513e1 6.0745e5 +# Range 0-350 + -Vm 16.8116 33.2662 -7.3215 -4.1541 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Gd+3 + CH3COOH = GdCH3COO+2 + H+ + -llnl_gamma 4.5 + log_k -2.1037 + -delta_H -11.7152 kJ/mol +# deltafH -283.1 kcal/mol + -analytic -1.4118e1 1.6660e-3 -7.5206e2 4.2614 3.1187e5 +# Range 0-350 + -Vm 2.8605 -0.7945 6.0567 -2.7461 1.4477 +# Extrapol supcrt92 +# Ref SK93 + +HCO3- + Gd+3 = GdCO3+ + H+ + -llnl_gamma 4.0 + log_k -2.479 + -delta_H 89.9476 kJ/mol +# deltafH -307.6 kcal/mol # OBIGT: -330.22 kcal/mol HSS95 + -analytic 2.3628e2 5.4100e-2 -7.0746e3 -9.3413e1 -1.1046e2 +# Range 0-350 + -Vm -0.953 -10.1036 9.7095 -2.3612 1.1729 +# Extrapol supcrt92 +# Ref HSS95 + +Gd+3 + Cl- = GdCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 14.7821 kJ/mol +# deltafH -200.6 kcal/mol + -analytic 8.0750e1 3.8524e-2 -1.8591e3 -3.4621e1 -2.9034e1 +# Range 0-350 + -Vm -0.263 -8.417 9.0425 -2.4309 1.4006 +# Extrapol supcrt92 +# Ref HSS95 + +2 Cl- + Gd+3 = GdCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 21.1961 kJ/mol +# deltafH -239 kcal/mol + -analytic 2.1754e2 8.0996e-2 -5.6121e3 -9.0067e1 -8.7635e1 +# Range 0-350 + -Vm 2.8492 -0.8272 6.0803 -2.7447 0.6305 +# Extrapol supcrt92 +# Ref HSS95 + +3 Cl- + Gd+3 = GdCl3 + -llnl_gamma 3.0 + log_k -0.4669 + -delta_H 15.895 kJ/mol +# deltafH -280.2 kcal/mol + -analytic 4.1398e2 1.2829e-1 -1.1230e4 -1.6770e2 -1.7535e2 +# Range 0-350 + -Vm 6.3836 7.8028 2.6888 -3.1015 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +4 Cl- + Gd+3 = GdCl4- + -llnl_gamma 4.0 + log_k -0.8913 + -delta_H -1.53971 kJ/mol +# deltafH -324.3 kcal/mol + -analytic 4.7684e2 1.3157e-1 -1.3068e4 -1.9118e2 -2.0405e2 +# Range 0-350 + -Vm 11.1317 19.3995 -1.8761 -3.5809 1.631 +# Extrapol supcrt92 +# Ref HSS95 + +HPO4-2 + H+ + Gd+3 = GdH2PO4+2 + -llnl_gamma 4.5 + log_k 9.4484 + -delta_H -14.9996 kJ/mol +# deltafH -476.6 kcal/mol + -analytic 1.1058e2 6.4124e-2 1.3451e2 -4.8758e1 2.0660 +# Range 0-350 + -Vm 1.6048 -3.8632 7.2686 -2.6192 1.4574 +# Extrapol supcrt92 +# Ref HSS95 + +HCO3- + Gd+3 = GdHCO3+2 + -llnl_gamma 4.5 + log_k 1.6991 + -delta_H 10.0332 kJ/mol +# deltafH -326.7 kcal/mol + -analytic 4.1973e1 3.2521e-2 -2.3475e2 -1.9864e1 -3.6757 +# Range 0-350 + -Vm 0.6026 -6.3043 8.2153 -2.5183 1.2048 +# Extrapol supcrt92 +# Ref HSS95 + +NO3- + Gd+3 = GdNO3+2 + -llnl_gamma 4.5 + log_k 0.4347 + -delta_H -25.8195 kJ/mol +# deltafH -219.8 kcal/mol + -analytic 2.0253e1 2.6372e-2 1.8785e3 -1.3723e1 2.9306e1 +# Range 0-350 + -Vm 1.3205 -4.5535 7.5323 -2.5907 1.5475 +# Extrapol supcrt92 +# Ref HSS95 + +H2O + Gd+3 = GdO+ + 2 H+ + -llnl_gamma 4.0 + log_k -16.337 + -delta_H 113.039 kJ/mol +# deltafH -205.5 kcal/mol # OBIGT: -196.63 kcal/mol HSS95 + -analytic 2.0599e2 3.2521e-2 -1.4547e4 -7.4048e1 -2.2705e2 +# Range 0-350 + -Vm 2.8425 -0.8409 6.0801 -2.7441 0.3539 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Gd+3 = GdO2- + 4 H+ + -llnl_gamma 4.0 + log_k -34.4333 + -delta_H 283.817 kJ/mol +# deltafH -233 kcal/mol # OBIGT: -237.73 kcal/mol HSS95 + -analytic 1.2067e2 6.6276e-3 -1.5531e4 -4.0448e1 -4.3587e5 +# Range 0-350 + -Vm 5.0344 4.5111 3.9769 -2.9654 1.0495 -1 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Gd+3 = GdO2H + 3 H+ + -llnl_gamma 3.0 + log_k -25.2707 + -delta_H 224.405 kJ/mol +# deltafH -247.2 kcal/mol + -analytic 3.6324e2 4.7938e-2 -2.4275e4 -1.2988e2 -3.7889e2 +# Range 0-350 + -Vm 5.0117 4.4582 3.9917 -2.9632 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +H2O + Gd+3 = GdOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.9075 + -delta_H 79.9855 kJ/mol +# deltafH -213.4 kcal/mol # OBIGT: 212.9 kcal/mol HSS95 + -analytic 8.3265e1 1.4153e-2 -6.8229e3 -2.9301e1 -1.0649e2 +# Range 0-350 + -Vm 2.7389 -1.0936 6.1786 -2.7337 1.1 +# Extrapol supcrt92 +# Ref HSS95 + +SO4-2 + Gd+3 = GdSO4+ + -llnl_gamma 4.0 + log_k -3.687 + -delta_H 20.0832 kJ/mol +# deltafH -376.8 kcal/mol + -analytic 3.0783e2 8.6798e-2 -1.1246e4 -1.2109e2 -1.7557e2 + #analytic 3.18e2 7.5e-2 -1.12e4 -1.21e2 -1.76e2 +# Range 0-350 + -Vm 1.4776 -4.1705 7.3822 -2.6065 0.7287 +# Extrapol supcrt92 +# Ref HSS95 differ by 7 log K at 0C, 3.7 log K at 300C !! flag + +2 HPO4-2 + 2 H+ = H2P2O7-2 + H2O + -llnl_gamma 4.0 + log_k 12.0709 + -delta_H 19.7192 kJ/mol +# deltafH -544.6 kcal/mol + -analytic 1.4825e2 6.7021e-2 -2.8329e3 -5.9251e1 -4.4248e1 +# Range 0-350 + -Vm 9.0963 14.4299 0.076 -3.3754 2.62180 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +HPO4-2 + H+ = H2PO4- + -llnl_gamma 4.0 + log_k 7.2054 + -delta_H -4.20492 kJ/mol +# deltafH -309.82 kcal/mol + -analytic 8.2149e1 3.4077e-2 -1.0431e3 -3.2970e1 -1.6301e1 +# Range 0-350 + -Vm 6.4875 8.0594 2.5823 -3.1122 1.3003 +# Extrapol supcrt92 +# Ref SH88 + +3 H+ + 2 HPO4-2 = H3P2O7- + H2O + -llnl_gamma 4.0 + log_k 14.4165 + -delta_H 21.8112 kJ/mol +# deltafH -544.1 kcal/mol + -analytic 2.3157e2 1.0161e-1 -4.3723e3 -9.4050e1 -6.8295e1 +# Range 0-350 + -Vm 9.1292 14.5122 0.0398 -3.3788 0.8568 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 H+ + HPO4-2 = H3PO4 + -llnl_gamma 3.0 + log_k 9.3751 + -delta_H 3.74468 kJ/mol +# deltafH -307.92 kcal/mol + -analytic 1.8380e2 6.7320e-2 -3.7792e3 -7.3463e1 -5.9025e1 +# Range 0-350 + -Vm 8.2727 12.4182 0.8691 -3.2924 -0.22 +# Extrapol supcrt92 +# Ref SHS89 + +4 H+ + 2 HPO4-2 = H4P2O7 + H2O + -llnl_gamma 3.0 + log_k 15.9263 + -delta_H 29.7226 kJ/mol +# deltafH -2268.6 kJ/mol + -analytic 6.9026e2 2.4309e-1 -1.6165e4 -2.7989e2 -2.7475e2 +# Range 0-350 + -Vm 9.2975 14.9199 -0.113 -3.3957 -0.62920 +# Extrapol supcrt92, 69hel +# Ref SSW+97, WEP+82 + +3 H2O + Al+3 = Al(OH)3 + 3 H+ + -llnl_gamma 3.0 + log_k -16.4329 + -delta_H 144.704 kJ/mol +# deltafH -230.73 kcal/mol + -analytic 4.2012e1 1.9980e-2 -7.7847e3 -1.5470e1 -1.2149e2 +# Range 0-350 + -Vm 3.5338 0.8485 5.4132 -2.8140 -0.03 +# Extrapol supcrt92 +# Ref SSW+97, 95pok/hel + +H+ + CN- = HCN + -llnl_gamma 3.0 + log_k 9.2359 + -delta_H -43.5136 kJ/mol +# deltafH 25.6 kcal/mol + -analytic 1.0536e1 2.3105e-2 3.3038e3 -7.7786 5.1550e1 +# Range 0-350 + -Vm 8.0083 11.7705 1.1286 -3.2655 -0.1113 +# Extrapol supcrt92 +# Ref SM93 + +H+ + Cl- = HCl + -llnl_gamma 3.0 + log_k -0.67 +# deltafH -0 kcal/mol + -analytic 4.1893e2 1.1103e-1 -1.1784e4 -1.6697e2 -1.8400e2 +# Range 0-350 + -Vm 1.2547 -4.7177 7.6043 -2.5840 -0.7 +# Extrapol supcrt92, ? +# Ref MS97, 87rua/sew match + +H+ + CrO4-2 = HCrO4- + -llnl_gamma 4.0 + log_k 6.4944 + -delta_H 2.9288 kJ/mol +# deltafH -209.9 kcal/mol + -analytic 4.4944e1 3.2740e-2 1.8400e2 -1.9722e1 2.8578 +# Range 0-350 + -Vm 8.2211 12.2925 0.9174 -3.2871 0.923 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +NO2- + H+ = HNO2 + -llnl_gamma 3.0 + log_k 3.2206 + -delta_H -14.782 kJ/mol +# deltafH -119.382 kJ/mol + -analytic 1.9653 -1.1603e-4 0 0 1.1569e5 +# Range 0-350 + -Vm 5.9151 6.659 3.1378 -3.0542 -0.1507 +# Extrapol supcrt92, 69hel +# Ref SSW+97, WEP+82 match + +NO3- + H+ = HNO3 + -llnl_gamma 3.0 + log_k -1.3025 + -delta_H 16.8155 kJ/mol +# deltafH -45.41 kcal/mol + -analytic 9.9744e1 3.4866e-2 -3.0975e3 -4.0830e1 -4.8363e1 +# Range 0-350 + -Vm 7.1623 9.7063 1.9367 -3.1802 -0.3066 +# Extrapol supcrt92 +# Ref SSW+97, SHS89 + +2 HPO4-2 + H+ = HP2O7-3 + H2O + -llnl_gamma 4.0 + log_k 5.4498 + -delta_H 23.3326 kJ/mol +# deltafH -2274.99 kJ/mol + -analytic 3.9159e2 1.5438e-1 -8.7071e3 -1.6283e2 -1.3598e2 +# Range 0-350 + -Vm 8.3302 12.5558 0.8208 -3.2980 4.647 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, WEP+82 differ by 0 log K at 0C, 4.7 log K at 300C + +SO3-2 + H+ = HSO3- + -llnl_gamma 4.0 + log_k 7.2054 + -delta_H 9.33032 kJ/mol +# deltafH -149.67 kcal/mol + -analytic 5.5899e1 3.3623e-2 -5.0120e2 -2.3040e1 -7.8373 +# Range 0-350 + -Vm 6.7014 8.5816 2.3771 -0.31338 1.1233 +# Extrapol supcrt92 +# Ref SH88 + +SO4-2 + H+ = HSO4- + -llnl_gamma 4.0 + log_k 1.9791 + -delta_H 20.5016 kJ/mol +# deltafH -212.5 kcal/mol + -analytic 4.9619e1 3.0368e-2 -1.1558e3 -2.1335e1 -1.8051e1 +# Range 0-350 + -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 # APP14 +# Extrapol supcrt92 +# Ref SH88 + +SiO2 + H2O = HSiO3- + H+ + -llnl_gamma 4.0 + log_k -9.9525 + -delta_H 25.991 kJ/mol +# deltafH -271.88 kcal/mol + -analytic 6.4211e1 -2.4872e-2 -1.2707e4 -1.4681e1 1.0853e6 +# Range 0-350 + -Vm 2.9735 -0.5158 5.9467 -2.7575 1.5511 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + K+ = K(CH3COO)2- + 2 H+ + -llnl_gamma 4.0 + log_k -10.2914 + -delta_H -1.79912 kJ/mol +# deltafH -292.9 kcal/mol + -analytic -2.3036e2 -4.6369e-2 7.0305e3 8.4997e1 1.0977e2 +# Range 0-350 + -Vm 17.8481 35.7984 -8.3193 -4.2588 0.7097 +# Extrapol supcrt92 +# Ref SK93 + +K+ + CH3COOH = KCH3COO + H+ + -llnl_gamma 3.0 + log_k -5.0211 + -delta_H 4.8116 kJ/mol +# deltafH -175.22 kcal/mol + -analytic -2.6676e-1 -3.2675e-3 -1.7143e3 -7.1907e-3 1.7726e5 +# Range 0-350 + -Vm 17.8481 35.7984 -8.3193 -4.2588 0.7097 +# Extrapol supcrt92 +# Ref SK93 + +K+ + Cl- = KCl + -llnl_gamma 3.0 + log_k -1.4946 + -delta_H 14.1963 kJ/mol +# deltafH -96.81 kcal/mol + -analytic 1.3650e2 3.8405e-2 -4.4014e3 -5.4421e1 -6.8721e1 +# Range 0-350 + -Vm 6.9932 9.297 2.0889 -3.1633 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +SO4-2 + K+ + H+ = KHSO4 + -llnl_gamma 3.0 + log_k 0.8136 + -delta_H 29.8319 kJ/mol +# deltafH -270.54 kcal/mol + -analytic 1.2620e2 5.7349e-2 -3.3670e3 -5.3003e1 -5.2576e1 +# Range 0-350 + -Vm 9.1226 14.4964 0.0453 -3.3782 -0.001 +# Extrapol supcrt92 +# Ref SSH97 + +SO4-2 + K+ = KSO4- + -llnl_gamma 4.0 + log_k 0.8796 + -delta_H 2.88696 kJ/mol +# deltafH -276.98 kcal/mol + -analytic 9.9073e1 3.7817e-2 -2.1628e3 -4.1297e1 -3.3779e1 +# Range 0-350 + -Vm 6.8 7.06 3.0 -2.07 1.1 0 0 0 0 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + Li+ = Li(CH3COO)2- + 2 H+ + -llnl_gamma 4.0 + log_k -9.2674 + -delta_H -24.7609 kJ/mol +# deltafH -304.67 kcal/mol + -analytic -3.3702e2 -6.0849e-2 1.1952e4 1.2359e2 1.8659e2 +# Range 0-350 + -Vm 16.3412 32.1211 -6.8785 -4.1068 1.2422 +# Extrapol supcrt92 +# Ref SK93 + +Li+ + CH3COOH = LiCH3COO + H+ + -llnl_gamma 3.0 + log_k -4.4589 + -delta_H -6.64419 kJ/mol +# deltafH -184.24 kcal/mol + -analytic -3.8391 -7.3938e-4 -1.0829e3 3.4134e-1 2.1318e5 +# Range 0-350 + -Vm 8.388 12.6976 0.7639 -3.3038 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Li+ + Cl- = LiCl + -llnl_gamma 3.0 + log_k -1.5115 + -delta_H 3.36812 kJ/mol +# deltafH -105.68 kcal/mol + -analytic 1.2484e2 4.1941e-2 -3.2439e3 -5.1708e1 -5.0655e1 +# Range 0-350 + -Vm 5.5837 5.8554 3.4416 -3.021 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + Mg+2 = Mg(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.473 + -delta_H -23.8195 kJ/mol +# deltafH -349.26 kcal/mol + -analytic -4.3954e1 -3.1842e-4 -1.2033e3 1.3556e1 6.3058e5 +# Range 0-350 + -Vm 12.3982 22.4898 -3.0853 -3.7086 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Mg+2 + CH3COOH = MgCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.4781 + -delta_H -8.42239 kJ/mol +# deltafH -229.48 kcal/mol + -analytic -2.3548e1 -1.6071e-3 -4.2228e2 7.7009 2.5981e5 +# Range 0-350 + -Vm 5.4981 5.6424 3.5341 -3.0122 0.7483 +# Extrapol supcrt92 +# Ref SK93 + +Mg+2 + Cl- = MgCl+ + -llnl_gamma 4.0 + log_k -0.1349 + -delta_H -0.58576 kJ/mol +# deltafH -151.44 kcal/mol + -analytic 4.3363e1 3.2858e-2 1.1878e2 -2.1688e1 1.8403 +# Range 0-350 + -Vm 2.223 -2.3505 6.6669 -2.6818 0.84490 +# Extrapol supcrt92 +# Ref SSH97 + +SO4-2 + Mg+2 = MgSO4 + -llnl_gamma 3.0 + log_k 2.4117 + -delta_H 19.6051 kJ/mol +# deltafH -1355.96 kJ/mol + -analytic 1.7994e2 6.4715e-2 -4.7314e3 -7.3123e1 -8.0408e1 +# Range 0-350 + -Vm 2.4 -0.97 6.1 -2.74 # APP14 +# Extrapol supcrt92, 69hel +# Ref MS97, 82mar/smi match + +2 CH3COOH + Mn+2 = Mn(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.4547 + -delta_H -11.4893 kJ/mol +# deltafH -287.67 kcal/mol + -analytic -9.0558e-1 5.9656e-3 -4.3531e3 -1.1063 8.0323e5 +# Range 0-350 + -Vm 13.1542 24.3405 -3.8236 -3.7851 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Mn+2 = Mn(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -11.8747 + -delta_H -30.3591 kJ/mol +# deltafH -408.28 kcal/mol + -analytic -3.8531 -9.9140e-3 -1.2065e4 5.1424 2.0175e6 +# Range 0-350 + -Vm 21.6217 45.0124 -11.9409 -4.6397 1.15360 +# Extrapol supcrt92 +# Ref SK93 + +Mn+2 + CH3COOH = MnCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.5404 + -delta_H -3.07942 kJ/mol +# deltafH -169.56 kcal/mol + -analytic -1.4061e1 1.8149e-3 -8.6438e2 4.0354 2.5831e5 +# Range 0-350 + -Vm 6.0776 7.057 2.9786 -3.0706 0.4555 +# Extrapol supcrt92 +# Ref SK93 + +Mn+2 + Cl- = MnCl+ + -llnl_gamma 4.0 + log_k 0.3013 + -delta_H 18.3134 kJ/mol +# deltafH -88.28 kcal/mol + -analytic 8.7072e1 4.0361e-2 -2.1786e3 -3.6966e1 -3.4022e1 +# Range 0-350 + -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +1.5 H2O + 1.25 O2 + Mn+2 = MnO4- + 3 H+ + -llnl_gamma 3.5 + log_k -20.2963 + -delta_H 123.112 kJ/mol +# deltafH -129.4 kcal/mol + -analytic 1.8544e1 -1.7618e-2 -6.7332e3 -3.3193 -2.4924e5 +# Range 0-350 + -Vm 7.8248 11.3277 1.2912 -3.2472 0.9248 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +SO4-2 + Mn+2 = MnSO4 + -llnl_gamma 3.0 + log_k 2.3529 + -delta_H 14.1168 kJ/mol +# deltafH -266.75 kcal/mol + -analytic 2.9448e2 8.5294e-2 -8.1366e3 -1.1729e2 -1.2705e2 +# Range 0-350 + -Vm -1.31 -1.83 62.3 -2.7 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +2 CH3COOH + NH3 = NH4(CH3COO)2- + H+ + -llnl_gamma 4.0 + log_k -0.1928 + -delta_H -56.735 kJ/mol +# deltafH -265.2 kcal/mol + -analytic 3.7137e1 -1.2242e-2 -8.4764e3 -8.4308 1.3883e6 +# Range 0-350 + -Vm 19.3685 39.509 -9.7736 -4.4122 0.6495 +# Extrapol supcrt92 +# Ref SK93 + +NH3 + H+ = NH4+ + -llnl_gamma 2.5 + log_k 9.2410 + -delta_H -51.9234 kJ/mol +# deltafH -31.85 kcal/mol + -analytic -1.4527e1 -5.0518e-3 3.0447e3 6.0865 4.7515e1 +# Range 0-350 + -Vm 3.8763 2.3448 8.5605 -2.8759 0.1502 +# Extrapol supcrt92 +# Ref SH88 + +NH3 + CH3COOH = NH4CH3COO + -llnl_gamma 3.0 + log_k 4.6964 + -delta_H -48.911 kJ/mol +# deltafH -147.23 kcal/mol + -analytic 1.4104e1 -4.3664e-3 -1.0746e3 -3.6999 4.1428e5 +# Range 0-350 + -Vm 11.2849 19.7719 -2.0187 -3.5963 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +2 CH3COOH + Na+ = Na(CH3COO)2- + 2 H+ + -llnl_gamma 4.0 + log_k -9.9989 + -delta_H -11.5771 kJ/mol +# deltafH -292.4 kcal/mol + -analytic -2.9232e2 -5.5708e-2 9.6601e3 1.0772e2 1.5082e2 +# Range 0-350 + -Vm 16.2062 31.7884 -6.7416 -4.0930 0.9633 +# Extrapol supcrt92 +# Ref SK93 + +Na+ + CH3COOH = NaCH3COO + H+ + -llnl_gamma 3.0 + log_k -4.8606 + -delta_H -0.029288 kJ/mol +# deltafH -173.54 kcal/mol + -analytic 6.4833 -1.8739e-3 -2.0902e3 -2.6121 2.3990e5 +# Range 0-350 + -Vm 8.3514 12.6125 0.7884 -3.3003 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Na+ + Cl- = NaCl + -llnl_gamma 3.0 + log_k -0.777 + -delta_H 5.21326 kJ/mol +# deltafH -96.12 kcal/mol + -analytic 1.1398e2 3.6386e-2 -3.0847e3 -4.6571e1 -4.8167e1 +# Range 0-350 + -Vm 5.0364 4.5189 3.9669 -2.9658 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +SiO2 + Na+ + H2O = NaHSiO3 + H+ + -llnl_gamma 3.0 + log_k -8.304 + -delta_H 11.6524 kJ/mol +# deltafH -332.74 kcal/mol + -analytic 3.6045e1 -9.0411e-3 -6.6605e3 -1.0447e1 5.8415e5 +# Range 0-350 + -Vm 3.4928 0.75 5.4483 -2.8100 -0.038 +# Extrapol supcrt92 +# Ref SSH97 + +Na+ + H2O = NaOH + H+ + -llnl_gamma 3.0 + log_k -14.7948 + -delta_H 53.6514 kJ/mol +# deltafH -112.927 kcal/mol + -analytic 8.7326e1 2.3555e-2 -5.4770e3 -3.6678e1 -8.5489e1 +# Range 0-350 + -Vm 2.2338 -2.3287 6.6683 -2.6826 -0.03 +# Extrapol supcrt92 +# Ref SSW+97, 95pok/hel match + +2 CH3COOH + Ni+2 = Ni(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -7.1908 + -delta_H -25.8571 kJ/mol +# deltafH -251.28 kcal/mol + -analytic -2.9660e1 1.0643e-3 -1.0060e3 7.9358 5.2562e5 +# Range 0-350 + -Vm 11.1327 19.4031 -1.8801 -3.5810 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Ni+2 = Ni(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -11.3543 + -delta_H -53.6807 kJ/mol +# deltafH -374.03 kcal/mol + -analytic 5.0850e1 -8.2435e-3 -1.3049e4 -1.5410e1 1.9704e6 +# Range 0-350 + -Vm 19.5212 39.8827 -9.9226 -4.4277 0.1603 +# Extrapol supcrt92 +# Ref SK93 + +Ni+2 + CH3COOH = NiCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.3278 + -delta_H -10.2508 kJ/mol +# deltafH -131.45 kcal/mol + -analytic -3.3110 1.6895e-3 -1.0556e3 2.7168e-2 2.6350e5 +# Range 0-350 + -Vm 4.3556 2.8512 4.6343 -2.8968 0.7287 +# Extrapol supcrt92 +# Ref SK93 + +Ni+2 + Cl- = NiCl+ + -llnl_gamma 4.0 + log_k -0.9962 + -delta_H 5.99567 kJ/mol +# deltafH -51.4 kcal/mol + -analytic 9.5370e1 3.8521e-2 -2.1746e3 -4.0629e1 -3.3961e1 +# Range 0-350 + -Vm 1.1319 -5.0147 7.714 -2.5716 0.8111 +# Extrapol supcrt92 +# Ref SSH97 + +H2O = OH- + H+ + -llnl_gamma 3.5 + log_k -13.9951 + -delta_H 55.8146 kJ/mol +# deltafH -54.977 kcal/mol + -analytic -6.7506e1 -3.0619e-2 -1.9901e3 2.8004e1 -3.1033e1 +# Range 0-350 + -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 # APP14 +# Extrapol supcrt92 +# Ref SH88 + +2 HPO4-2 = P2O7-4 + H2O + -llnl_gamma 4.0 + log_k -3.7463 + -delta_H 27.2256 kJ/mol +# deltafH -2271.1 kJ/mol + -analytic 4.0885e2 1.3243e-1 -1.1373e4 -1.6727e2 -1.7758e2 +# Range 0-350 + -Vm 7.0687 9.4773 2.0273 -3.1707 6.9069 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, WEP+82 differ by 0.1 log K at 0C, 7 log K at 350C !! flag + +HPO4-2 = PO4-3 + H+ + -llnl_gamma 4.0 + log_k -12.3218 + -delta_H 14.7068 kJ/mol +# deltafH -305.3 kcal/mol + -analytic -7.6170e1 -3.3574e-2 1.3405e2 2.9658e1 2.1140 +# Range 0-350 + -Vm -0.5258 -9.0576 9.2927 -2.4045 5.61140 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 H+ + 2 SO3-2 = S2O5-2 + H2O + -llnl_gamma 4.0 + log_k 9.5934 +# deltafH -0 kcal/mol + -analytic 0.12262e3 0.62883e-1 -0.18005e4 -0.50798e2 -0.28132e2 +# Range 0-350 + -Vm 7.3618 10.1945 1.7414 -3.2003 2.8343 # SSW+97 +# Extrapol supcrt92 +# Ref SSW+97, SH88 + +2 H+ + SO3-2 = SO2 + H2O + -llnl_gamma 3.0 + log_k 9.0656 + -delta_H 26.7316 kJ/mol +# deltafH -77.194 kcal/mol + -analytic 9.4048e1 6.2127e-2 -1.1072e3 -4.0310e1 -1.7305e1 +# Range 0-350 + -Vm 6.9502 9.189 2.1383 -3.1589 -0.0559 +# Extrapol supcrt92 +# Ref SHS89 + +2 CH3COOH + Sc+3 = Sc(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -3.7237 + -delta_H -43.1789 kJ/mol +# deltafH -389.32 kcal/mol + -analytic -4.1862e1 -3.9443e-5 2.1444e2 1.2616e1 5.5442e5 +# Range 0-350 + -Vm 9.2794 14.8737 -0.0899 -3.3938 0.9706 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Sc+3 = Sc(CH3COO)3 + 3 H+ + -llnl_gamma 3.0 + log_k -6.6777 + -delta_H -70.0402 kJ/mol +# deltafH -511.84 kcal/mol + -analytic -5.2525e1 1.6181e-3 7.5022e2 1.3988e1 7.3540e5 +# Range 0-350 + -Vm 16.5277 32.5748 -7.0539 -4.1255 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Sc+3 + CH3COOH = ScCH3COO+2 + H+ + -llnl_gamma 4.5 + log_k -1.4294 + -delta_H -21.7568 kJ/mol +# deltafH -268.1 kcal/mol + -analytic -2.3400e1 1.3144e-4 1.1125e2 7.3527 3.0025e5 +# Range 0-350 + -Vm 2.7175 -1.1437 6.1937 -2.7316 1.7013 +# Extrapol supcrt92 +# Ref SK93 + +2 CH3COOH + Sm+3 = Sm(CH3COO)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -4.7132 + -delta_H -25.5224 kJ/mol +# deltafH -403.5 kcal/mol + -analytic -1.4192e1 2.1732e-3 -1.0267e3 2.9516 4.4389e5 +# Range 0-350 + -Vm 9.159 14.5839 0.0138 -3.3818 0.6644 +# Extrapol supcrt92 +# Ref SK93 + +3 CH3COOH + Sm+3 = Sm(CH3COO)3 + 3 H+ + -llnl_gamma 3.0 + log_k -7.8798 + -delta_H -43.5554 kJ/mol +# deltafH -523.91 kcal/mol + -analytic -2.0765e1 1.1047e-3 -5.1181e2 3.4797 5.0618e5 +# Range 0-350 + -Vm 16.5088 32.5307 -7.0412 -4.1237 -0.03 +# Extrapol supcrt92 +# Ref SK93 + +Sm+3 + CH3COOH = SmCH3COO+2 + H+ + -llnl_gamma 4.5 + log_k -1.9205 + -delta_H -13.598 kJ/mol +# deltafH -284.55 kcal/mol + -analytic -1.1734e1 1.0889e-3 -5.1061e2 3.3317 2.6395e5 +# Range 0-350 + -Vm 2.6264 -1.3667 6.2827 -2.7224 1.4769 +# Extrapol supcrt92 +# Ref SK93 + +Sm+3 + HCO3- = SmCO3+ + H+ + -llnl_gamma 4.0 + log_k -2.479 + -delta_H 89.1108 kJ/mol +# deltafH -308.8 kcal/mol # OBIGT: -331.34 kcal/mol HSS95 + -analytic 2.3486e2 5.3703e-2 -7.0193e3 -9.2863e1 -1.0960e2 +# Range 0-350 + -Vm -1.0455 -10.3293 9.798 -2.3519 1.1907 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + Cl- = SmCl+2 + -llnl_gamma 4.5 + log_k 0.3086 + -delta_H 14.3637 kJ/mol +# deltafH -201.7 kcal/mol + -analytic 9.4972e1 3.9428e-2 -2.4198e3 -3.9718e1 -3.7787e1 +# Range 0-350 + -Vm -0.5006 -8.9988 9.2743 -2.4069 1.4192 +# Extrapol supcrt92 +# Ref HSS95 + +2 Cl- + Sm+3 = SmCl2+ + -llnl_gamma 4.0 + log_k -0.0425 + -delta_H 19.9409 kJ/mol +# deltafH -240.3 kcal/mol + -analytic 2.5872e2 8.4154e-2 -7.2061e3 -1.0493e2 -1.1252e2 +# Range 0-350 + -Vm 2.5888 -1.4617 6.3276 -2.7185 0.6644 +# Extrapol supcrt92 +# Ref HSS95 + +3 Cl- + Sm+3 = SmCl3 + -llnl_gamma 3.0 + log_k -0.3936 + -delta_H 13.803 kJ/mol +# deltafH -281.7 kcal/mol + -analytic 4.9535e2 1.3520e-1 -1.4325e4 -1.9720e2 -2.2367e2 +# Range 0-350 + -Vm 6.0808 7.0673 2.9692 -3.0711 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +4 Cl- + Sm+3 = SmCl4- + -llnl_gamma 4.0 + log_k -0.818 + -delta_H -5.30531 kJ/mol +# deltafH -326.2 kcal/mol + -analytic 6.0562e2 1.4212e-1 -1.7982e4 -2.3782e2 -2.8077e2 +# Range 0-350 + -Vm 10.8148 18.6261 -1.5732 -3.5489 1.6917 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + HPO4-2 + H+ = SmH2PO4+2 + -llnl_gamma 4.5 + log_k 9.4484 + -delta_H -15.8364 kJ/mol +# deltafH -477.8 kcal/mol + -analytic 1.2451e2 6.4959e-2 -3.9576e2 -5.3772e1 -6.2124 +# Range 0-350 + -Vm 1.3708 -4.4295 7.4801 -2.5958 1.4867 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + HCO3- = SmHCO3+2 + -llnl_gamma 4.5 + log_k 1.7724 + -delta_H 9.19643 kJ/mol +# deltafH -327.9 kcal/mol + -analytic 5.5520e1 3.3265e-2 -7.3142e2 -2.4727e1 -1.1430e1 +# Range 0-350 + -Vm 0.3694 -6.8727 8.4365 -2.4948 1.2366 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + NO3- = SmNO3+2 + -llnl_gamma 4.5 + log_k 0.8012 + -delta_H -29.1667 kJ/mol +# deltafH -221.6 kcal/mol + -analytic 3.3782e1 2.7125e-2 1.5091e3 -1.8632e1 2.3537e1 +# Range 0-350 + -Vm 1.0908 -5.1124 7.7478 -2.5676 1.5897 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + H2O = SmO+ + 2 H+ + -llnl_gamma 4.0 + log_k -16.4837 + -delta_H 113.039 kJ/mol +# deltafH -206.5 kcal/mol # OBIGT: -197.63 kcal/mol HSS95 + -analytic 1.8554e2 3.0198e-2 -1.3791e4 -6.6588e1 -2.1526e2 +# Range 0-350 + -Vm 2.8115 -0.9157 6.1076 -2.741 0.3837 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Sm+3 = SmO2- + 4 H+ + -llnl_gamma 4.0 + log_k -35.0197 + -delta_H 285.909 kJ/mol +# deltafH -233.5 kcal/mol # OBIGT: -238.22 kcal/mol HSS95 + -analytic 1.3508e1 -8.3384e-3 -1.0325e4 -1.5506 -6.7392e5 +# Range 0-350 + -Vm 4.9642 4.3393 4.0456 -2.9583 1.0848 +# Extrapol supcrt92 +# Ref HSS95 + +2 H2O + Sm+3 = SmO2H + 3 H+ + -llnl_gamma 3.0 + log_k -25.9304 + -delta_H 226.497 kJ/mol +# deltafH -247.7 kcal/mol + -analytic 3.6882e2 5.3761e-2 -2.4317e4 -1.3305e2 -3.7956e2 +# Range 0-350 + -Vm 4.9296 4.2552 4.0768 -2.9548 -0.03 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + H2O = SmOH+2 + H+ + -llnl_gamma 4.5 + log_k -7.9808 + -delta_H 79.1487 kJ/mol +# deltafH -214.6 kcal/mol # OBIGT: -213.97 kcal/mol HSS95 + -analytic 6.3793e1 1.1977e-2 -6.0852e3 -2.2198e1 -9.4972e1 +# Range 0-350 + -Vm 2.7076 -1.1676 6.2027 -2.7306 1.1289 +# Extrapol supcrt92 +# Ref HSS95 + +Sm+3 + SO4-2 = SmSO4+ + -llnl_gamma 4.0 + log_k 3.6430 + -delta_H 20.0832 kJ/mol +# deltafH -377.8 kcal/mol + -analytic 3.0597e2 8.6258e-2 -9.0231e3 -1.2032e2 -1.4089e2 +# Range 0-350 + -Vm -1.3885 -4.3882 7.4678 -2.5975 0.7483 +# Extrapol supcrt92 +# Ref HSS95 + +UO2+2 + H2O = UO2OH+ + H+ + -llnl_gamma 4.0 + log_k -5.2073 + -delta_H 43.1813 kJ/mol +# deltafH -1261.66 kJ/mol + -analytic 3.4387e1 6.0811e-3 -3.3068e3 -1.2252e1 -5.1609e1 +# Range 0-350 + -Vm 4.764 3.8529 4.2318 -2.9382 0.4925 # SSB97 +# Extrapol supcrt92, 64cri/cob +# Ref SSW+97, 92gre/fug match + +2 CH3COOH + Zn+2 = Zn(CH3COO)2 + 2 H+ + -llnl_gamma 3.0 + log_k -6.062 + -delta_H -11.0458 kJ/mol +# deltafH -271.5 kcal/mol + -analytic -2.2038e1 2.6133e-3 -2.7652e3 6.8501 6.7086e5 +# Range 0-350 + -Vm 11.7443 20.8978 -2.4707 -3.6429 -0.038 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +3 CH3COOH + Zn+2 = Zn(CH3COO)3- + 3 H+ + -llnl_gamma 4.0 + log_k -10.0715 + -delta_H 25.355 kJ/mol +# deltafH -378.9 kcal/mol + -analytic 3.5104e1 -6.1568e-3 -1.3379e4 -8.7697 2.0670e6 +# Range 0-350 + -Vm 20.0332 41.1373 -10.4257 -4.4796 1.2513 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +Zn+2 + CH3COOH = ZnCH3COO+ + H+ + -llnl_gamma 4.0 + log_k -3.1519 + -delta_H -9.87424 kJ/mol +# deltafH -155.12 kcal/mol + -analytic -7.9367 2.8564e-3 -1.4514e3 2.5010 2.3343e5 +# Range 0-350 + -Vm 4.8484 4.06 4.1473 -2.9468 0.41 +# Extrapol supcrt92 +# Ref SSH97, SK93 + +Zn+2 + Cl- = ZnCl+ + -llnl_gamma 4.0 + log_k 0.1986 + -delta_H 43.317 kJ/mol +# deltafH -66.24 kcal/mol + -analytic 1.1235e2 4.4461e-2 -4.1662e3 -4.5023e1 -6.5042e1 +# Range 0-350 + -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +2 Cl- + Zn+2 = ZnCl2 + -llnl_gamma 3.0 + log_k 0.2507 + -delta_H 31.1541 kJ/mol +# deltafH -109.08 kcal/mol + -analytic 1.7824e2 7.5733e-2 -4.6251e3 -7.4770e1 -7.2224e1 +# Range 0-350 + -Vm -10.1 4.57 241 -2.97 -1e-3 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +3 Cl- + Zn+2 = ZnCl3- + -llnl_gamma 4.0 + log_k -0.0198 + -delta_H 22.5894 kJ/mol +# deltafH -151.06 kcal/mol + -analytic 1.3889e2 7.4712e-2 -2.1527e3 -6.2200e1 -3.3633e1 +# Range 0-350 + -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97 + +4 Cl- + Zn+2 = ZnCl4-2 + -llnl_gamma 4.0 + log_k 0.8605 + -delta_H 4.98733 kJ/mol +# deltafH -195.2 kcal/mol + -analytic 8.4294e1 7.0021e-2 3.9150e2 -4.2664e1 6.0834 +# Range 0-300 + -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 # APP14 +# Extrapol supcrt92 +# Ref SSH97? + +Zn+2 + H2O = ZnOH+ + H+ + -llnl_gamma 4.0 + log_k -8.96 +# deltafH -0 kcal/mol + -analytic -7.8600e-1 -2.9499e-4 -2.8673e3 6.1892e-1 -4.2576e1 +# Range 25-300 + -Vm 1.1499 -4.9677 7.6896 -2.5735 0.326 +# Extrapol supcrt92, ? +# Ref SSW+97, 87bou/bar differ by 0.8 log K at 0C, 2.7 log K at 300C + +Zn+2 + SO4-2 = ZnSO4 + -llnl_gamma 3.0 + log_k 2.3062 + -delta_H 15.277 kJ/mol +# deltafH -1047.71 kJ/mol + -analytic 1.3640e2 5.1256e-2 -3.4422e3 -5.5695e1 -5.8501e1 +# Range 0-200 + -Vm 2.51 0 18.8 # APP14 +# Extrapol 69hel +# Ref WEP+82 + +#--------------------------- +# carbfix.dat additions and changes +#--------------------------- + +HS- + H+ = H2S + -llnl_gamma 3.0 + log_k 6.97791 # SS97 + -analytic -782.43945 -0.361261 20565.7315 328.67496 0 1.6722e-4 # SS97 + -Vm 7.81 2.96 -0.46 # phreeqc.dat + +2 H2O + Al+3 = Al(OH)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -10.5945 # llnl.dat + -analytic 4.4036e+001 2.0168e-002 -5.5455e+003 -1.6987e+001 -8.6545e+001 # llnl.dat + -Vm 2.1705 -2.4811 6.7241 -2.6763 0.95700 0 0 0 0 0 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Al+3 + SiO2 + 2 H2O = AlH3SiO4+2 + H+ + -llnl_gamma 4.5 + log_k -2.38 # P+96 + -analytic 5.241793953846094 0.005624769230769303 -2772.442855034987 0 0 0 # P+96 + -Vm 0.16 -7.23 8.61 -2.4800 0.88000 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +SO4-2 + Al+3 = AlSO4+ + -llnl_gamma 4.0 + log_k 3.17527 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -6034.286233487146 -2.009118445366823 225586.09598339273 2388.3098402377414 -8.473342720127227e6 0.000736431615071334 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 1.833 -3.3057 7.0494 -2.6423 2.4143 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +4 H2O + Na+ + Al+3 = NaAl(OH)4 + 4 H+ + -llnl_gamma 3.0 + log_k -22.9 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -319.6003434647659 -0.1452549158200939 2048.487394301387 134.79387929123214 -579779.0987586592 0.00006885771169878286 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 9.1267 14.3411 0.1121 -3.3719 0 # TS01 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Mg+2 + CO3-2 = MgCO3 + -llnl_gamma 3.0 + log_k 3.01 # SBS14 + -analytic 5.5093 -0.00017143 -734.208 0 0 0 # SBS14 + -Vm -0.7355 -9.5745 9.5062 -2.3831 -0.038 # SSH97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Mg+2 + HCO3- = MgHCO3+ + -llnl_gamma 4.0 + log_k 1.10 # SBS14 + -analytic -8.8935 0.01694 1474.786 0 0 0 # SBS14 + -Vm 3.271 0.206 5.669 -2.7880 0.59900 # SK95 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Na+ + CO3-2 = NaCO3- + -llnl_gamma 4.0 + log_k 1.01 # SBS13 + -analytic 4.1659 0 -941.150 0 0 0 # SBS13 + -Vm 7.642732 2.993503 2.328077 -2.902751 1.507948 # DEW17 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Na+ + HCO3- = NaHCO3 + -llnl_gamma 3.0 + log_k -0.18 # SBS13 + -analytic 1.8528 0 -606.240 0 0 0 # SBS13 + -Vm 0.431 # APP14 + +HCO3- + Ca+2 = CaHCO3+ + -llnl_gamma 4.0 + log_k 1.0467 # llnl.dat + -analytic 5.5985e+001 3.4639e-002 -3.6972e+002 -2.5864e+001 -5.7859e+000 # llnl.dat + -Vm 3.706 1.267 5.252 -2.8310 0.30800 # SK95 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Na+ + SO4-2 = NaSO4- + -llnl_gamma 4.0 + log_k 0.702779 # MS97 + CHNOSZ/OBIGT/SUPCRTBL - D08 + -analytic -1515.4130255698833 -0.5496881710640973 53009.74446438346 607.5403646933713 -1.7958467164664706e6 0.00021478523226344507 # MS97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 1e-5 16.4 -0.0678 -1.05 4.14 0 6.86 0 0.0242 0.53 # APP14 + +Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ + -llnl_gamma 4.0 + log_k -5.6502 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -311.3248470052558 -0.1252808696431922 9665.364708433648 127.49811415837463 -849396.8730633351 0.00005263379396466626 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm -3.7118 -16.8408 12.3595 -2.0827 0.7191 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ + -llnl_gamma 3.0 + log_k -12.0185 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -741.3725966104283 -0.26505708328056 26205.378230673232 296.5340355414264 -1.972081032472368e6 0.00010032479998977653 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 2.7401 -1.0905 6.1776 -2.7338 -0.03 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ + -llnl_gamma 4.0 + log_k -21.6225 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic 1533.5014901840032 0.45075510400897445 -69859.23735739749 -593.4694075764281 2.3641904800567343e6 -0.00014964010950998835 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 2.3837 -1.9602 6.5182 -2.6979 1.4662 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +2 H2O + Fe+2 = Fe(OH)2 + 2 H+ + -llnl_gamma 3.0 + log_k -20.4049 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -325.1339790725869 -0.1345716716871417 5315.653600095374 132.16984714439332 -459607.68923879805 0.000057906348553908315 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm -0.5029 -9.0053 9.2791 -2.4066 -0.03 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +3 H2O + Fe+2 = Fe(OH)3- + 3 H+ + -llnl_gamma 4.0 + log_k -29.208 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic 1906.044327275795 0.5662477247894362 -88119.68431429783 -741.1535184277503 3.7592690582787376e6 -0.0001898657106678743 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 0.6272 -6.244 8.1905 -2.5208 1.8564 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +H+ + ClO- = HClO + -llnl_gamma 3.0 + log_k 7.55236 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2041.6086043936152 -0.6683042462929405 80422.12116400951 805.7772200117705 -3.2667035060825506e6 0.00024280864184851264 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 5.5927 5.8751 3.4387 -3.0218 -0.1734 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +H+ + ClO2- = HClO2 + -llnl_gamma 3.0 + log_k 1.98189 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2249.8186120868168 -0.7355468012526403 86690.01133768198 887.6588357902062 -3.5397309172713878e6 0.00026672471518723433 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 7.6706 10.9455 1.4527 -3.2314 -0.3415 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +H+ + S2O3-- = HS2O3- + -llnl_gamma 4.0 + log_k 1.68836 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -1611.0948316547294 -0.5495686401519247 59194.43018784251 640.1240524484979 -2.166923306383505e6 0.00020844502892650532 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 6.1964 7.351 2.8549 -3.0828 1.1676 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + +K+ + H2O = KOH + H+ + -llnl_gamma 3.0 + log_k -14.4386 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -477.55011247018905 -0.1442523288404146 18222.588641689916 183.69951482387626 -1.2139398662316576e6 0.0000461802984447927 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 3.7938 1.4839 5.1619 -2.8402 -0.03 # SSW+97 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + + + +#--------------------------- +# 66 other aqueous species +#--------------------------- +H2O + Ba+2 + B(OH)3 = BaB(OH)4+ + H+ + -llnl_gamma 4.0 + log_k -7.8012 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaB(OH)4+ +# Enthalpy of formation: -0 kcal/mol + + HCO3- + Ba+2 = BaCO3 + H+ + -llnl_gamma 3.0 + log_k -7.6834 + -delta_H 31.5808 kJ/mol # Calculated enthalpy of reaction BaCO3 +# Enthalpy of formation: -285.85 kcal/mol + -analytic 2.1878e+002 5.2368e-002 -8.2472e+003 -8.6644e+001 -1.2875e+002 +# -Range: 0-300 + + Cl- + Ba+2 = BaCl+ + -llnl_gamma 4.0 + log_k -0.4977 + -delta_H 11.142 kJ/mol # Calculated enthalpy of reaction BaCl+ +# Enthalpy of formation: -165.77 kcal/mol + -analytic 1.1016e+002 4.2325e-002 -2.8039e+003 -4.6010e+001 -4.3785e+001 +# -Range: 0-300 + + F- + Ba+2 = BaF+ + -llnl_gamma 4.0 + log_k -0.1833 + -delta_H 8.95376 kJ/mol # Calculated enthalpy of reaction BaF+ +# Enthalpy of formation: -206.51 kcal/mol + -analytic 1.0349e+002 4.0336e-002 -2.5195e+003 -4.3334e+001 -3.9346e+001 +# -Range: 0-300 + + NO3- + Ba+2 = BaNO3+ + -llnl_gamma 4.0 + log_k +0.9 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaNO3+ +# Enthalpy of formation: -0 kcal/mol + + H2O + Ba+2 = BaOH+ + H+ + -llnl_gamma 4.0 + log_k -13.47 + -delta_H 0 # Not possible to calculate enthalpy of reaction BaOH+ +# Enthalpy of formation: -0 kcal/mol + + +Ce+3 + 0.5 H2O = Ce+2 + H+ +0.25 O2 + -llnl_gamma 4.5 + log_k -83.6754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+2 +# Enthalpy of formation: -0 kcal/mol + +H+ + Ce+3 + 0.25 O2 = Ce+4 +0.5 H2O + -llnl_gamma 5.5 + log_k -7.9154 + -delta_H 0 # Not possible to ca + +2.0 HCO3- + Ce+3 = Ce(CO3)2- +2.0 H+ + -llnl_gamma 4.0 + log_k -8.1576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(CO3)2- +# Enthalpy of formation: -0 kcal/mol + +2.0 HPO4-2 + Ce+3 = Ce(HPO4)2- + -llnl_gamma 4.0 + log_k +8.7000 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(HPO4)2- +# Enthalpy of formation: -0 kcal/mol + +2.0 H2O + Ce+4 = Ce(OH)2+2 +2.0 H+ + -llnl_gamma 4.5 + log_k +2.0098 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)2+2 +# Enthalpy of formation: -0 kcal/mol + +2.0 HPO4-2 + Ce+3 = Ce(PO4)2-3 +2.0 H+ + -llnl_gamma 4.0 + log_k -6.1437 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol + +2.0 H2O + 2.0 Ce+4 = Ce2(OH)2+6 +2.0 H+ + -llnl_gamma 6.0 + log_k +3.0098 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(OH)2+6 +# Enthalpy of formation: -0 kcal/mol + +5.0 H2O + 3.0 Ce+3 = Ce3(OH)5+4 +5.0 H+ + -llnl_gamma 5.5 + log_k -33.4754 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(OH)5+4 +# Enthalpy of formation: -0 kcal/mol + +HCO3- + Ce+3 = CeCO3+ + H+ + -llnl_gamma 4.0 + log_k -2.9284 + -delta_H 93.345 kJ/mol # Calculated enthalpy of reaction CeCO3+ +# Enthalpy of formation: -309.988 kcal/mol + -analytic 2.3292e+002 5.3153e-002 -7.1180e+003 -9.2061e+001 -1.1114e+002 +# -Range: 0-300 + +Cl- + Ce+3 = CeCl+2 + -llnl_gamma 4.5 + log_k +0.3086 + -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction CeCl+2 +# Enthalpy of formation: -203.8 kcal/mol + -analytic 8.3534e+001 3.8166e-002 -2.0058e+003 -3.5504e+001 -3.1324e+001 +# -Range: 0-300 + +2.0 Cl- + Ce+3 = CeCl2+ + -llnl_gamma 4.0 + log_k +0.0308 + -delta_H 20.7777 kJ/mol # Calculated enthalpy of reaction CeCl2+ +# Enthalpy of formation: -242.3 kcal/mol + -analytic 2.3011e+002 8.1428e-002 -6.1292e+003 -9.4468e+001 -9.5708e+001 +# -Range: 0-300 + +3.0 Cl- + Ce+3 = CeCl3 + -llnl_gamma 3.0 + log_k -0.3936 + -delta_H 15.4766 kJ/mol # Calculated enthalpy of reaction CeCl3 +# Enthalpy of formation: -283.5 kcal/mol + -analytic 4.4073e+002 1.2994e-001 -1.2308e+004 -1.7722e+002 -1.9218e+002 +# -Range: 0-300 + +4.0 Cl- + Ce+3 = CeCl4- + -llnl_gamma 4.0 + log_k -0.7447 + -delta_H -1.95811 kJ/mol # Calculated enthalpy of reaction CeCl4- +# Enthalpy of formation: -327.6 kcal/mol + -analytic 5.2230e+002 1.3490e-001 -1.4859e+004 -2.0747e+002 -2.3201e+002 +# -Range: 0-300 + +ClO4- + Ce+3 = CeClO4+2 + -llnl_gamma 4.5 + log_k +1.9102 + -delta_H -49.0197 kJ/mol # Calculated enthalpy of reaction CeClO4+2 +# Enthalpy of formation: -210.026 kcal/mol + -analytic -1.3609e+001 1.8115e-002 3.9869e+003 -1.3033e+000 6.2215e+001 +# -Range: 0-300 + +F- + Ce+3 = CeF+2 + -llnl_gamma 4.5 + log_k +4.2221 + -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction CeF+2 +# Enthalpy of formation: -242 kcal/mol + -analytic 1.0303e+002 4.1730e-002 -2.8424e+003 -4.1094e+001 -4.4383e+001 +# -Range: 0-300 + +2.0 F- + Ce+3 = CeF2+ + -llnl_gamma 4.0 + log_k +7.2714 + -delta_H 15.0624 kJ/mol # Calculated enthalpy of reaction CeF2+ +# Enthalpy of formation: -324.1 kcal/mol + -analytic 2.5063e+002 8.5224e-002 -6.2219e+003 -1.0017e+002 -9.7160e+001 +# -Range: 0-300 + +3.0 F- + Ce+3 = CeF3 + -llnl_gamma 3.0 + log_k +9.5144 + -delta_H -6.0668 kJ/mol # Calculated enthalpy of reaction CeF3 +# Enthalpy of formation: -409.3 kcal/mol + -analytic 4.6919e+002 1.3664e-001 -1.1745e+004 -1.8629e+002 -1.8340e+002 +# -Range: 0-300 + +4.0 F- + Ce+3 = CeF4- + -llnl_gamma 4.0 + log_k +11.3909 + -delta_H -45.6056 kJ/mol # Calculated enthalpy of reaction CeF4- +# Enthalpy of formation: -498.9 kcal/mol + -analytic 5.3522e+002 1.3856e-001 -1.2722e+004 -2.1112e+002 -1.9868e+002 +# -Range: 0-300 + +HPO4-2 + H+ + Ce+3 = CeH2PO4+2 + -llnl_gamma 4.5 + log_k +9.6684 + -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction CeH2PO4+2 +# Enthalpy of formation: -480.1 kcal/mol + -analytic 1.1338e+002 6.3771e-002 5.2908e+001 -4.9649e+001 7.9189e-001 +# -Range: 0-300 + +HCO3- + Ce+3 = CeHCO3+2 + -llnl_gamma 4.5 + log_k +1.9190 + -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction CeHCO3+2 +# Enthalpy of formation: -330.2 kcal/mol + -analytic 4.4441e+001 3.2077e-002 -3.0714e+002 -2.0622e+001 -4.8060e+000 +# -Range: 0-300 + +HPO4-2 + Ce+3 = CeHPO4+ + -llnl_gamma 4.0 + log_k +5.2000 + -delta_H 0 # Not possible to calculate enthalpy of reaction CeHPO4+ +# Enthalpy of formation: -0 kcal/mol + +NO3- + Ce+3 = CeNO3+2 + -llnl_gamma 4.5 + log_k +1.3143 + -delta_H -26.6563 kJ/mol # Calculated enthalpy of reaction CeNO3+2 +# Enthalpy of formation: -223.2 kcal/mol + -analytic 2.2772e+001 2.5931e-002 1.9950e+003 -1.4490e+001 3.1124e+001 +# -Range: 0-300 + +H2O + Ce+3 = CeO+ +2.0 H+ + -llnl_gamma 4.0 + log_k -16.4103 + -delta_H 112.202 kJ/mol # Calculated enthalpy of reaction CeO+ +# Enthalpy of formation: -208.9 kcal/mol + -analytic 1.9881e+002 3.1302e-002 -1.4331e+004 -7.1323e+001 -2.2368e+002 +# -Range: 0-300 + +2.0 H2O + Ce+3 = CeO2- +4.0 H+ + -llnl_gamma 4.0 + log_k -38.758 + -delta_H 308.503 kJ/mol # Calculated enthalpy of reaction CeO2- +# Enthalpy of formation: -230.3 kcal/mol + -analytic 1.0059e+002 3.4824e-003 -1.5873e+004 -3.3056e+001 -4.7656e+005 +# -Range: 0-300 + +2.0 H2O + Ce+3 = CeO2H +3.0 H+ + -llnl_gamma 3.0 + log_k -26.1503 + -delta_H 228.17 kJ/mol # Calculated enthalpy of reaction CeO2H +# Enthalpy of formation: -249.5 kcal/mol + -analytic 3.5650e+002 4.6708e-002 -2.4320e+004 -1.2731e+002 -3.7959e+002 +# -Range: 0-300 + +H2O + Ce+3 = CeOH+2 + H+ + -llnl_gamma 4.5 + log_k -8.4206 + -delta_H 73.2911 kJ/mol # Calculated enthalpy of reaction CeOH+2 +# Enthalpy of formation: -218.2 kcal/mol + -analytic 7.5809e+001 1.2863e-002 -6.7244e+003 -2.6473e+001 -1.0495e+002 +# -Range: 0-300 + +H2O + Ce+4 = CeOH+3 + H+ + -llnl_gamma 5.0 + log_k +3.2049 + -delta_H 0 # Not possible to calculate enthalpy of reaction CeOH+3 +# Enthalpy of formation: -0 kcal/mol + +HPO4-2 + Ce+3 = CePO4 + H+ + -llnl_gamma 3.0 + log_k -0.9718 + -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4 +# Enthalpy of formation: -0 kcal/mol + +SO4-2 + Ce+3 = CeSO4+ + -llnl_gamma 4.0 + log_k -3.687 + -delta_H 19.2464 kJ/mol # Calculated enthalpy of reaction CeSO4+ +# Enthalpy of formation: -380.2 kcal/mol + -analytic 3.0156e+002 8.5149e-002 -1.1025e+004 -1.1866e+002 -1.7213e+002 +# -Range: 0-300 + +2.0 H+ + Pb+2 + 0.5 O2 = Pb+4 + H2O + -llnl_gamma 5.5 + log_k -14.1802 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb+4 +# Enthalpy of formation: -0 kcal/mol + +2.0 HCO3- + Pb+2 = Pb(CO3)2-2 +2.0 H+ + -llnl_gamma 4.0 + log_k -11.2576 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(CO3)2-2 +# Enthalpy of formation: -0 kcal/mol + +2.0 ClO3- + Pb+2 = Pb(ClO3)2 + -llnl_gamma 3.0 + log_k -0.5133 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(ClO3)2 +# Enthalpy of formation: -0 kcal/mol + +2.0 H2O + Pb+2 = Pb(OH)2 +2.0 H+ + -llnl_gamma 3.0 + log_k -17.0902 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)2 +# Enthalpy of formation: -0 kcal/mol + +3.0 H2O + Pb+2 = Pb(OH)3- +3.0 H+ + -llnl_gamma 4.0 + log_k -28.0852 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)3- +# Enthalpy of formation: -0 kcal/mol + +2.0 Pb+2 + H2O = Pb2OH+3 + H+ + -llnl_gamma 5.0 + log_k -6.3951 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2OH+3 +# Enthalpy of formation: -0 kcal/mol + +4.0 H2O + 3.0 Pb+2 = Pb3(OH)4+2 +4.0 H+ + -llnl_gamma 4.5 + log_k -23.8803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(OH)4+2 +# Enthalpy of formation: -0 kcal/mol + +4.0 Pb+2 + 4.0 H2O = Pb4(OH)4+4 +4.0 H+ + -llnl_gamma 5.5 + log_k -20.8803 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4(OH)4+4 +# Enthalpy of formation: -0 kcal/mol + +8.0 H2O + 6.0 Pb+2 = Pb6(OH)8+4 +8.0 H+ + -llnl_gamma 5.5 + log_k -43.5606 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb6(OH)8+4 +# Enthalpy of formation: -0 kcal/mol + + + Pb+2 + HCO3- = PbCO3 + H+ + -llnl_gamma 3.0 + log_k -3.7488 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbCO3 +# Enthalpy of formation: -0 kcal/mol + + Pb+2 + Cl- = PbCl+ + -llnl_gamma 4.0 + log_k +1.4374 + -delta_H 4.53127 kJ/mol # Calculated enthalpy of reaction PbCl+ +# Enthalpy of formation: -38.63 kcal/mol + -analytic 1.1948e+002 4.3527e-002 -2.7666e+003 -4.9190e+001 -4.3206e+001 +# -Range: 0-300 + +2.0 Cl- + Pb+2 = PbCl2 + -llnl_gamma 3.0 + log_k +2.0026 + -delta_H 8.14206 kJ/mol # Calculated enthalpy of reaction PbCl2 +# Enthalpy of formation: -77.7 kcal/mol + -analytic 2.2537e+002 7.7574e-002 -5.5112e+003 -9.2131e+001 -8.6064e+001 +# -Range: 0-300 + +3.0 Cl- + Pb+2 = PbCl3- + -llnl_gamma 4.0 + log_k +1.6881 + -delta_H 7.86174 kJ/mol # Calculated enthalpy of reaction PbCl3- +# Enthalpy of formation: -117.7 kcal/mol + -analytic 2.5254e+002 8.9159e-002 -6.0116e+003 -1.0395e+002 -9.3880e+001 +# -Range: 0-300 + +4.0 Cl- + Pb+2 = PbCl4-2 + -llnl_gamma 4.0 + log_k +1.4909 + -delta_H -7.18811 kJ/mol # Calculated enthalpy of reaction PbCl4-2 +# Enthalpy of formation: -161.23 kcal/mol + -analytic 1.4048e+002 7.6332e-002 -1.1507e+003 -6.3786e+001 -1.7997e+001 +# -Range: 0-300 + + Pb+2 + ClO3- = PbClO3+ + -llnl_gamma 4.0 + log_k -0.2208 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbClO3+ +# Enthalpy of formation: -0 kcal/mol + + Pb+2 + F- = PbF+ + -llnl_gamma 4.0 + log_k +0.8284 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbF+ +# Enthalpy of formation: -0 kcal/mol + +2.0 F- + Pb+2 = PbF2 + -llnl_gamma 3.0 + log_k +1.6132 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbF2 +# Enthalpy of formation: -0 kcal/mol + + Pb+2 + HPO4-2 + H+ = PbH2PO4+ + -llnl_gamma 4.0 + log_k +1.5 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbH2PO4+ +# Enthalpy of formation: -0 kcal/mol + + Pb+2 + HPO4-2 = PbHPO4 + -llnl_gamma 3.0 + log_k +3.1000 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4 +# Enthalpy of formation: -0 kcal/mol + + Pb+2 + NO3- = PbNO3+ + -llnl_gamma 4.0 + log_k +1.2271 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbNO3+ +# Enthalpy of formation: -0 kcal/mol + + Pb+2 + H2O = PbOH+ + H+ + -llnl_gamma 4.0 + log_k -7.6951 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbOH+ +# Enthalpy of formation: -0 kcal/mol + +2.0 HPO4-2 + Pb+2 = PbP2O7-2 + H2O + -llnl_gamma 4.0 + log_k +7.4136 + -delta_H 0 # Not possible to calculate enthalpy of reaction PbP2O7-2 +# Enthalpy of formation: -0 kcal/mol + +1.0 Sr+2 + 1.0 HCO3- = SrCO3 +1.0 H+ + -llnl_gamma 3.0 + log_k -7.4635 + -delta_H 33.2544 kJ/mol # Calculated enthalpy of reaction SrCO3 +# Enthalpy of formation: -288.62 kcal/mol + -analytic 2.2303e+002 5.2582e-002 -8.4861e+003 -8.7975e+001 -1.3248e+002 +# -Range: 0-300 + +1.0 Sr+2 + 1.0 Cl- = SrCl+ + -llnl_gamma 4.0 + log_k -0.2485 + -delta_H 7.58559 kJ/mol # Calculated enthalpy of reaction SrCl+ +# Enthalpy of formation: -169.79 kcal/mol + -analytic 9.4568e+001 3.9042e-002 -2.1458e+003 -4.0105e+001 -3.3511e+001 +# -Range: 0-300 + +1.0 Sr+2 + 1.0 F- = SrF+ + -llnl_gamma 4.0 + log_k +0.1393 + -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction SrF+ +# Enthalpy of formation: -210.67 kcal/mol + -analytic 9.0295e+001 3.7609e-002 -1.9012e+003 -3.8379e+001 -2.9693e+001 +# -Range: 0-300 + +1.0 Sr+2 + 1.0 HPO4-2 + 1.0 H+ = SrH2PO4+ + -llnl_gamma 4.0 + log_k +0.7300 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrH2PO4+ +# Enthalpy of formation: -0 kcal/mol + +1.0 Sr+2 + 1.0 HPO4-2 = SrHPO4 + -llnl_gamma 3.0 + log_k +2.0600 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrHPO4 +# Enthalpy of formation: -0 kcal/mol + +1.0 Sr+2 + 1.0 NO3- = SrNO3+ + -llnl_gamma 4.0 + log_k +0.8000 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrNO3+ +# Enthalpy of formation: -0 kcal/mol + +1.0 Sr+2 + 1.0 H2O = SrOH+ +1.0 H+ + -llnl_gamma 4.0 + log_k -13.29 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrOH+ +# Enthalpy of formation: -0 kcal/mol + +2.0 HPO4-2 + 1.0 Sr+2 = SrP2O7-2 +1.0 H2O + -llnl_gamma 4.0 + log_k +1.6537 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrP2O7-2 +# Enthalpy of formation: -0 kcal/mol + +1.0 Sr+2 + 1.0 SO4-2 = SrSO4 + -llnl_gamma 3.0 + log_k +2.3000 + -delta_H 0 # Not possible to calculate enthalpy of reaction SrSO4 +# Enthalpy of formation: -0 kcal/mol + + + +PHASES + +#------------ +# 375 solids +#------------ + +[(6)(CB)(CB)S] + S + O2 = SO2 + log_k 63.04 + -analytic 137.16 -0.320465 0 0 0 0.000241 +# Range 0-350 + -Vm 16.5 +# Extrapol supcrt92 +# Ref R01, calculations and fit by N17 + +[(aro)-O-(aro)] + O = 0.5 O2 + log_k -20.610681 + -delta_H 30.240 kcal/mol + -analytic -46.6 0.111 0 0 0 -7.99e-5 +# Range 0-350 + -Vm -2.4 +# Extrapol supcrt92 +# Ref RH98 + +Afwillite + Ca3Si2O4(OH)6 + 6 H+ = 2 SiO2 + 3 Ca+2 + 6 H2O + log_k 60.0452 + -delta_H -316.059 kJ/mol +# deltafH -1143.31 kcal/mol + -analytic 1.8353e1 1.9014e-3 1.8478e4 -6.6311 -4.0227e5 +# Range 0-300 + -Vm 129.23 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Akermanite + Ca2MgSi2O7 + 6 H+ = Mg+2 + 2 Ca+2 + 2 SiO2 + 3 H2O + log_k 45.3190 + -delta_H -288.575 kJ/mol +# deltafH -926.497 kcal/mol + -analytic -4.8295e1 -8.5613e-3 2.0880e4 1.3798e1 -7.1975e5 +# Range 0-350 + -Vm 92.81 +# Extrapol supcrt92 +# Ref HDN+78 + +Al + Al + 3 H+ + 0.75 O2 = Al+3 + 1.5 H2O + log_k 149.9292 + -delta_H -958.059 kJ/mol +# deltafH 0 kJ/mol + -analytic -1.8752e2 -4.6187e-2 5.7127e4 6.6270e1 -3.8952e5 +# Range 0-300 + -Vm 9.99 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Al2(SO4)3 + Al2(SO4)3 = 2 Al+3 + 3 SO4-2 + log_k 19.0535 + -delta_H -364.566 kJ/mol +# deltafH -3441.04 kJ/mol + -analytic -6.1001e2 -2.4268e-1 2.9194e4 2.4383e2 4.5573e2 +# Range 0-300 + -Vm 126.25 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Alabandite + MnS + H+ = HS- + Mn+2 + log_k -0.3944 + -delta_H -23.3216 kJ/mol +# deltafH -51 kcal/mol + -analytic -1.5515e2 -4.8820e-2 4.9049e3 6.1765e1 7.6583e1 +# Range 0-350 + -Vm 21.46 +# Extrapol supcrt92 +# Ref HDN+78 + +Albite + NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 + log_k 2.7645 + -delta_H -51.8523 kJ/mol +# deltafH -939.68 kcal/mol + -analytic -1.1694e1 1.4429e-2 1.3784e4 -7.2866 -1.6136e6 +# Range 0-350 + -Vm 100.25 +# Extrapol supcrt92 +# Ref HDN+78 + +Albite_high + NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 + log_k 4.0832 + -delta_H -62.8562 kJ/mol +# deltafH -937.05 kcal/mol + -analytic -1.8957e1 1.3726e-2 1.4801e4 -4.9732 -1.6442e6 +# Range 0-350 + -Vm 100.25 +# Extrapol supcrt92 +# Ref HDN+78 + +Albite_low + NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 + log_k 2.7645 + -delta_H -51.8523 kJ/mol +# deltafH -939.68 kcal/mol + -analytic -1.2860e1 1.4481e-2 1.3913e4 -6.9417 -1.6256e6 +# Range 0-350 + -Vm 100.25 +# Extrapol supcrt92 +# Ref HDN+78 + +Alum-K + KAl(SO4)2:12H2O = Al+3 + K+ + 2 SO4-2 + 12 H2O + log_k -4.8818 + -delta_H 14.4139 kJ/mol +# deltafH -1447 kcal/mol + -analytic -8.8025e2 -2.5706e-1 2.2399e4 3.5434e2 3.4978e2 +# Range 0-300 + -Vm 269.54 # Marion+09 +# Extrapol Cp integration +# Ref 73bar/kna + +Alunite + KAl3(OH)6(SO4)2 + 6 H+ = K+ + 2 SO4-2 + 3 Al+3 + 6 H2O + log_k -0.3479 + -delta_H -231.856 kJ/mol +# deltafH -1235.6 kcal/mol + -analytic -6.8581e2 -2.2455e-1 2.6886e4 2.6758e2 4.1973e2 +# Range 0-350 + -Vm 205.40 # thermo.com.V8.R6+.tdat +# Extrapol supcrt92 +# Ref HDN+78 + +Amesite-14A + Mg4Al4Si2O10(OH)8 + 20 H+ = 2 SiO2 + 4 Al+3 + 4 Mg+2 + 14 H2O + log_k 75.4571 + -delta_H -797.098 kJ/mol +# deltafH -2145.67 kcal/mol + -analytic -5.4326e2 -1.4144e-1 5.4150e4 1.9361e2 8.4512e2 +# Range 0-300 + -Vm 205.4 +# Extrapol Cp integration +# Ref 78wol + +Andalusite + Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O + log_k 15.9445 + -delta_H -235.233 kJ/mol +# deltafH -615.866 kcal/mol + -analytic -7.1115e1 -3.2234e-2 1.2308e4 2.2357e1 1.9208e2 +# Range 0-350 + -Vm 51.53 +# Extrapol supcrt92 +# Ref HDN+78 differ by 1.6 log K at 0C, 0.5 log K at 350C + +Andradite + Ca3Fe2(SiO4)3 + 12 H+ = 2 Fe+3 + 3 Ca+2 + 3 SiO2 + 6 H2O + log_k 33.3352 + -delta_H -301.173 kJ/mol +# deltafH -1380.35 kcal/mol + -analytic 1.3884e1 -2.3886e-2 1.5314e4 -8.1606 -4.2193e5 +# Range 0-350 + -Vm 131.85 +# Extrapol supcrt92 +# Ref HDN+78 + +Anhydrite + CaSO4 = Ca+2 + SO4-2 + log_k -4.3064 + -delta_H -18.577 kJ/mol +# deltafH -342.76 kcal/mol + -analytic -2.0986e2 -7.8823e-2 5.0969e3 8.5642e1 7.9594e1 +# Range 0-350 + -Vm 45.94 # thermo.com.V8.R6+.tdat +# Extrapol supcrt92 +# Ref HDN+78 + +Annite + KFe3AlSi3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Fe+2 + 3 SiO2 + 6 H2O + log_k 29.4693 + -delta_H -259.964 kJ/mol +# deltafH -1232.19 kcal/mol + -analytic -4.0186e1 -1.4238e-2 1.8929e4 7.9859e0 -8.4343e5 +# Range 0-350 + -Vm 154.32 +# Extrapol supcrt92 +# Ref HDN+78 + +Anorthite + CaAl2(SiO4)2 + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 4 H2O + log_k 26.5780 + -delta_H -303.039 kJ/mol +# deltafH -1007.55 kcal/mol + -analytic 3.9717e-1 -1.8751e-2 1.4897e4 -6.3078 -2.3885e5 +# Range 0-350 + -Vm 100.79 +# Extrapol supcrt92 +# Ref HDN+78 + +Anthophyllite + Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 + 8 H2O + 8 SiO2 + log_k 66.7965 + -delta_H -483.486 kJ/mol +# deltafH -2888.75 kcal/mol + -analytic -1.2865e2 1.9705e-2 5.4853e4 1.9444e1 -3.8080e6 +# Range 0-350 + -Vm 264.4 +# Extrapol supcrt92 +# Ref HDN+78 + +Antigorite + Mg48Si34O85(OH)62 + 96 H+ = 34 SiO2 + 48 Mg+2 + 79 H2O + log_k 477.1943 + -delta_H -3364.43 kJ/mol +# deltafH -17070.9 kcal/mol + -analytic -8.1630e2 -6.7780e-2 2.5998e5 2.2029e2 -9.3275e6 +# Range 0-350 + -Vm 1749.13 +# Extrapol supcrt92 +# Ref HDN+78 + +Aragonite + CaCO3 + H+ = Ca+2 + HCO3- + log_k 1.9931 + -delta_H -25.8027 kJ/mol +# deltafH -288.531 kcal/mol + -analytic -1.4934e2 -4.8043e-2 4.9089e3 6.0284e1 7.6644e1 +# Range 0-325 + -Vm 34.15 # thermo.com.V8.R6+.tdat +# Extrapol supcrt92 +# Ref HDN+78 + +Arcanite + K2SO4 = SO4-2 + 2 K+ + log_k -1.8008 + -delta_H 23.836 kJ/mol +# deltafH -1437.78 kJ/mol + -analytic -1.6428e2 -6.7762e-2 1.9879e3 7.1116e1 3.1067e1 +# Range 0-300 + -Vm 65.50 # Marion+05 +# Extrapol Cp integration +# Ref RHF79 + +Artinite + Mg2CO3(OH)2:3H2O + 3 H+ = HCO3- + 2 Mg+2 + 5 H2O + log_k 19.6560 + -delta_H -130.432 kJ/mol +# deltafH -698.043 kcal/mol + -analytic -2.8614e2 -6.7344e-2 1.5230e4 1.1104e2 2.3773e2 +# Range 0-350 + -Vm 96.9 # 97.85 Webmineral.com +# Extrapol supcrt92 +# Ref HDN+78 + +Atacamite + Cu4Cl2(OH)6 + 6 H+ = 2 Cl- + 4 Cu+2 + 6 H2O + log_k 14.2836 + -delta_H -132.001 kJ/mol +# deltafH -1654.43 kJ/mol + -analytic -2.6623e2 -4.8121e-2 1.5315e4 9.8395e1 2.6016e2 +# Range 0-200 + -Vm 56.80 # Webmineral.com +# Extrapol Constant H approx +# Ref 87woo/gar + +Azurite + Cu3(CO3)2(OH)2 + 4 H+ = 2 H2O + 2 HCO3- + 3 Cu+2 + log_k 9.1607 + -delta_H -122.298 kJ/mol +# deltafH -390.1 kcal/mol + -analytic -4.4042e2 -1.1934e-1 1.8053e4 1.7158e2 2.8182e2 +# Range 0-350 + -Vm 91.01 +# Extrapol supcrt92 +# Ref HDN+78 + +B + B + 1.5 H2O + 0.75 O2 = B(OH)3 + log_k 109.5654 + -delta_H -636.677 kJ/mol +# deltafH 0 kJ/mol + -analytic 8.0471e1 1.2577e-3 2.9653e4 -2.8593e1 4.6268e2 +# Range 0-300 + -Vm 4.386 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +B2O3 + B2O3 + 3 H2O = 2 B(OH)3 + log_k 5.5464 + -delta_H -18.0548 kJ/mol +# deltafH -1273.5 kJ/mol + -analytic 9.0905e1 5.5365e-3 -2.6629e3 -3.1553e1 -4.1578e1 +# Range 0-300 + -Vm 28.30 # gfw/density +# Extrapol Cp integration +# Ref CWM89 + +Bassanite + CaSO4:0.5H2O = 0.5 H2O + Ca+2 + SO4-2 + log_k -3.6615 + -delta_H -18.711 kJ/mol +# deltafH -1576.89 kJ/mol + -analytic -2.2010e2 -8.0230e-2 5.5092e3 8.9651e1 8.6031e1 +# Range 0-300 + -Vm 52.31 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Bassetite + Fe(UO2)2(PO4)2 + 2 H+ = Fe+2 + 2 HPO4-2 + 2 UO2+2 + log_k -17.7240 + -delta_H -114.841 kJ/mol +# deltafH -1099.33 kcal/mol + -analytic -5.7788e1 -4.5400e-2 4.0119e3 1.6216e1 6.8147e1 +# Range 0-200 + -Vm 256.19 # Webmineral.com +# Extrapol Constant H approx +# Ref 78lan + +Beidellite-Ca + Ca.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 5.5914 + -delta_H -162.403 kJ/mol +# deltafH -1370.66 kcal/mol + -analytic 3.872e1 -1.431e-1 0 0 0 9.036e-5 +# Range 0-300 + -Vm 133.081 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78 wol differ by 1.5 log K at 0C, 1 log K at 300C + +Beidellite-Fe + Fe.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Fe+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 4.6335 + -delta_H -154.65 kJ/mol +# deltafH -1351.1 kcal/mol + -analytic 3.641e1 -1.391e-1 0 0 0 8.671e-5 +# Range 0-300 + -Vm 134.293 +# Extrapol supcrt92 +# Ref Catalano13 + +Beidellite-K + K.35Al2.35Si3.65O10(OH)2 +7.4 H+ = 0.35 K+ + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 5.3088 + -delta_H -150.834 kJ/mol +# deltafH -1371.9 kcal/mol + -analytic 3.307e1 -1.254e-1 0 0 0 7.660e-5 +# Range 0-300 + -Vm 137.214 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78 wol differ by 2.9 log K at 0C, 1.7 log K at 300C + +Beidellite-Mg + Mg.175Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Mg+2 + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 5.5537 + -delta_H -165.455 kJ/mol +# deltafH -1366.89 kcal/mol + -analytic 3.750e1 -1.415e-1 0 0 0 8.929e-5 +# Range 0-300 + -Vm 132.116 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78 wol differ by 2.4 log K at 0C, 1.4 log K at 300C + +Beidellite-Na + Na.35Al2.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Na+ + 2.35 Al+3 + 3.65 SiO2 + 4.7 H2O + log_k 5.6473 + -delta_H -155.846 kJ/mol +# deltafH -1369.76 kcal/mol + -analytic 3.613e1 -1.347e-1 0 0 0 8.470e-5 +# Range 0-300 + -Vm 134.522 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, differ from 78 wol and Wilson+06 (which match) by 2.8 log K at 0C, 1.3 log K at 300C + +Berlinite + AlPO4 + H+ = Al+3 + HPO4-2 + log_k -7.2087 + -delta_H -96.6313 kJ/mol +# deltafH -1733.85 kJ/mol + -analytic -2.8134e2 -9.9933e-2 1.0308e4 1.0883e2 1.6094e2 +# Range 0-300 + -Vm 46.19 # Webmineral.com +# Extrapol Cp integration +# Ref WEP+82 + +Bieberite + CoSO4:7H2O = Co+2 + SO4-2 + 7 H2O + log_k -2.5051 + -delta_H 11.3885 kJ/mol +# deltafH -2980.02 kJ/mol + -analytic -2.6405e2 -7.2497e-2 6.6673e3 1.0538e2 1.0411e2 +# Range 0-300 + -Vm 147.95 # Webmineral.com +# Extrapol Cp integration +# Ref WEP+82 + +Bixbyite + Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O + log_k -0.9655 + -delta_H -190.545 kJ/mol +# deltafH -958.971 kJ/mol + -analytic -1.1600e2 -2.8056e-3 1.3418e4 2.8639e1 2.0941e2 +# Range 0-300 + -Vm 31.89 # Webmineral.com, density 4.95 +# Extrapol Cp integration +# Ref RHF79 + +Boehmite + AlO2H + 3 H+ = Al+3 + 2 H2O + log_k 7.5642 + -delta_H -113.282 kJ/mol +# deltafH -238.24 kcal/mol + -analytic -1.2196e2 -3.1138e-2 8.8643e3 4.4075e1 1.3835e2 +# Range 0-225 + -Vm 19.535 +# Extrapol supcrt92 +# Ref HDN+78, 95pok/hel + +Borax + Na2(B4O5(OH)4):8H2O + 2 H+ = 2 Na+ + 4 B(OH)3 + 5 H2O + log_k 12.0395 + -delta_H 80.5145 kJ/mol +# deltafH -6288.44 kJ/mol + -analytic 7.8374e1 1.9328e-2 -5.3279e3 -2.1914e1 -8.3160e1 +# Range 0-300 + -Vm 222.66 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Boric_acid + B(OH)3 = B(OH)3 + log_k -0.1583 + -delta_H 20.2651 kJ/mol +# deltafH -1094.8 kJ/mol + -analytic 3.9122e1 6.4058e-3 -2.2525e3 -1.3592e1 -3.5160e1 +# Range 0-300 + -Vm 43.09 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Bornite + Cu5FeS4 + 4 H+ = Cu+2 + Fe+2 + 4 Cu+ + 4 HS- + log_k -102.4369 + -delta_H 530.113 kJ/mol +# deltafH -79.922 kcal/mol + -analytic -7.0495e2 -2.0082e-1 -9.1376e3 2.8004e2 -1.4238e2 +# Range 0-350 + -Vm 98.6 +# Extrapol supcrt92 +# Ref HDN+78 + +Brezinaite + Cr3S4 + 4 H+ = Cr+2 + 2 Cr+3 + 4 HS- + log_k 2.7883 + -delta_H -216.731 kJ/mol +# deltafH -111.9 kcal/mol + -analytic -7.0528e1 -3.6568e-2 1.0598e4 1.9665e1 1.8000e2 +# Range 0-200 + -Vm 69.16 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 78vau/cra + +Brochantite + Cu4(SO4)(OH)6 + 6 H+ = SO4-2 + 4 Cu+2 + 6 H2O + log_k 15.4363 + -delta_H -163.158 kJ/mol +# deltafH -2198.72 kJ/mol + -analytic -2.3609e2 -3.9046e-2 1.5970e4 8.4701e1 2.7127e2 +# Range 0-200 + -Vm 113.60 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87woo/gar + +Brucite + Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O + log_k 16.2980 + -delta_H -111.34 kJ/mol +# deltafH -221.39 kcal/mol + -analytic -1.0280e2 -1.9759e-2 9.0180e3 3.8282e1 1.4075e2 +# Range 0-350 + -Vm 24.63 +# Extrapol supcrt92 +# Ref HDN+78 + +Bunsenite + NiO + 2 H+ = H2O + Ni+2 + log_k 12.4719 + -delta_H -100.069 kJ/mol +# deltafH -57.3 kcal/mol + -analytic -8.1664e1 -1.9796e-2 7.4064e3 3.0385e1 1.1559e2 +# Range 0-350 + -Vm 10.97 +# Extrapol supcrt92 +# Ref HDN+78 + +C + C + H2O + O2 = H+ + HCO3- + log_k 64.1735 + -delta_H -391.961 kJ/mol +# deltafH 0 kcal/mol + -analytic -3.5556e1 -3.3691e-2 1.9774e4 1.7548e1 3.0856e2 +# Range 0-350 + -Vm 5.298 +# Extrapol supcrt92 +# Ref HDN+78 + +Ca + Ca +2 H+ + 0.5 O2 = Ca+2 + H2O + log_k 139.8465 + -delta_H -822.855 kJ/mol +# deltafH 0 kJ/mol + -analytic -1.1328e2 -2.6554e-2 4.7638e4 4.1989e1 -2.3545e5 +# Range 0-300 + -Vm 26.19 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Ca-Al_Pyroxene + CaAl2SiO6 + 8 H+ = Ca+2 + SiO2 + 2 Al+3 + 4 H2O + log_k 35.9759 + -delta_H -361.548 kJ/mol +# deltafH -783.793 kcal/mol + -analytic -1.4664e2 -5.0409e-2 2.1045e4 5.1318e1 3.2843e2 +# Range 0-350 + -Vm 63.5 +# Extrapol supcrt92 +# Ref HDN+78 + +Ca3Al2O6 + Ca3Al2O6 + 12 H+ = 2 Al+3 + 3 Ca+2 + 6 H2O + log_k 113.0460 + -delta_H -833.336 kJ/mol +# deltafH -857.492 kcal/mol + -analytic -2.7163e2 -5.2897e-2 5.0815e4 9.2946e1 8.6300e2 +# Range 0-200 + -Vm 88.94 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +Ca4Al2Fe2O10 + Ca4Al2Fe2O10 + 20 H+ = 2 Al+3 + 2 Fe+3 + 4 Ca+2 + 10 H2O + log_k 140.5050 + -delta_H -1139.86 kJ/mol +# deltafH -1211 kcal/mol + -analytic -4.1808e2 -8.2787e-2 7.0288e4 1.4043e2 1.1937e3 +# Range 0-200 + -Vm 130.28 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +CaAl2O4 + CaAl2O4 + 8 H+ = Ca+2 + 2 Al+3 + 4 H2O + log_k 46.9541 + -delta_H -436.952 kJ/mol +# deltafH -555.996 kcal/mol + -analytic -3.0378e2 -7.9356e-2 3.0096e4 1.1049e2 4.6971e2 +# Range 0-300 + -Vm 53.02 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +CaAl4O7 + CaAl4O7 + 14 H+ = Ca+2 + 4 Al+3 + 7 H2O + log_k 68.6138 + -delta_H -718.464 kJ/mol +# deltafH -951.026 kcal/mol + -analytic -3.1044e2 -6.7078e-2 4.4566e4 1.0085e2 7.5689e2 +# Range 0-200 + -Vm 89.35 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +CaUO4 + CaUO4 + 4 H+ = Ca+2 + UO2+2 + 2 H2O + log_k 15.9420 + -delta_H -131.46 kJ/mol +# deltafH -2002.3 kJ/mol + -analytic -8.7902e1 -1.9810e-2 9.2354e3 3.1832e1 1.4414e2 +# Range 0-300 + -Vm 45.92 # M13 +# Extrapol Cp integration +# Ref 92gre/fug + +Calcite + CaCO3 + H+ = Ca+2 + HCO3- + log_k 1.8487 + -delta_H -25.7149 kJ/mol +# deltafH -288.552 kcal/mol + -analytic -1.4978e2 -4.8370e-2 4.8974e3 6.0458e1 7.6464e1 +# Range 0-350 + -Vm 36.934 +# Extrapol supcrt92 +# Ref HDN+78 + +Cattierite + CoS2 = Co+2 + S2-2 + log_k -29.9067 +# deltafH -36.589 kcal/mol + -analytic -2.1970e2 -7.8585e-2 -1.9592e3 8.8809e1 -3.0507e1 +# Range 0-300 + -Vm 25.53 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 78vau/cra + +Celadonite + KMgAlSi4O10(OH)2 + 6 H+ = Al+3 + K+ + Mg+2 + 4 H2O + 4 SiO2 + log_k 7.4575 + -delta_H -74.3957 kJ/mol +# deltafH -1394.9 kcal/mol + -analytic -3.3097e1 1.7989e-2 1.8919e4 -2.1219 -2.0588e6 +# Range 0-300 + -Vm 157.1 +# Extrapol supcrt92, Cp integration +# Ref HDN+78, 78wol match + +Chalcanthite + CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O + log_k -2.6215 + -delta_H 6.57556 kJ/mol +# deltafH -2279.68 kJ/mol + -analytic -1.1262e2 -1.5544e-2 3.6176e3 4.1420e1 6.1471e1 +# Range 0-200 + -Vm 108.97 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Chalcedony + SiO2 = SiO2 + log_k -3.7281 + -delta_H 31.4093 kJ/mol +# deltafH -217.282 kcal/mol + -analytic -9.0068 9.3241e-3 4.0535e3 -1.0830 -7.5077e5 +# Range 0-350 + -Vm 22.68 +# Extrapol supcrt92 +# Ref HDN+78 + +Chalcocite + Cu2S + H+ = HS- + 2 Cu+ + log_k -34.7342 + -delta_H 206.748 kJ/mol +# deltafH -19 kcal/mol + -analytic -1.3703e2 -4.0727e-2 -7.1694e3 5.5963e1 -1.1183e2 +# Range 0-350 + -Vm 27.48 +# Extrapol supcrt92 +# Ref HDN+78 + +Chalcocyanite + CuSO4 = Cu+2 + SO4-2 + log_k 2.9239 + -delta_H -72.5128 kJ/mol +# deltafH -771.4 kJ/mol + -analytic 5.8173 -1.6933e-2 2.0097e3 -1.8583 3.4126e1 +# Range 0-200 + -Vm 40.88 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref CWM89 + +Chalcopyrite + CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS- + log_k -32.5638 + -delta_H 127.206 kJ/mol +# deltafH -44.453 kcal/mol + -analytic -3.1575e2 -9.8947e-2 8.3400e2 1.2522e2 1.3106e1 +# Range 0-350 + -Vm 42.83 +# Extrapol supcrt92 +# Ref HDN+78 + +Chloromagnesite + MgCl2 = Mg+2 + 2 Cl- + log_k 21.8604 + -delta_H -158.802 kJ/mol +# deltafH -641.317 kJ/mol + -analytic -2.3640e2 -8.2017e-2 1.3480e4 9.5963e1 2.1042e2 +# Range 0-300 + -Vm 40.95 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Chromite + FeCr2O4 + 8 H+ = Fe+2 + 2 Cr+3 + 4 H2O + log_k 15.1685 + -delta_H -267.755 kJ/mol +# deltafH -1444.83 kJ/mol + -analytic -1.9060e2 -2.5695e-2 1.9465e4 5.9865e1 3.0379e2 +# Range 0-300 + -Vm 44.01 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Chrysotile + Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O + log_k 31.1254 + -delta_H -218.041 kJ/mol +# deltafH -1043.12 kcal/mol + -analytic -9.2462e1 -1.1359e-2 1.8312e4 2.9289e1 -6.2342e5 +# Range 0-350 + -Vm 108.5 +# Extrapol supcrt92 +# Ref HDN+78 + +Clinochlore-14A + Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O + log_k 67.2391 + -delta_H -612.379 kJ/mol +# deltafH -2116.96 kcal/mol + -analytic -2.0441e2 -6.2268e-2 3.5388e4 6.9239e1 5.5225e2 +# Range 0-350 + -Vm 207.11 +# Extrapol supcrt92 +# Ref HDN+78, Wilson+06 differ by 0.4 log K at 0C, 1.6 log K at 300C + +Clinochlore-7A + Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O + log_k 70.6124 + -delta_H -628.14 kJ/mol +# deltafH -2113.2 kcal/mol + -analytic -2.1644e2 -6.4187e-2 3.6548e4 7.4123e1 5.7037e2 +# Range 0-350 + -Vm 211.5 +# Extrapol supcrt92 +# Ref HDN+78 + +Clinoptilolite-K + K3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 14.533 SiO2 + 17.856 H2O + log_k -10.9485 + -delta_H 67.4862 kJ/mol +# deltafH -4937.77 kcal/mol + -analytic 1.1697e1 6.9480e-2 4.7718e4 -4.7442e1 -7.6907e6 +# Range 0-300 + -Vm 655.93 # Webmineral.com, density 2.15 +# Extrapol Cp integration +# Ref 89db 7 + +Clinozoisite + Ca2Al3Si3O12(OH) + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O + log_k 43.2569 + -delta_H -457.755 kJ/mol +# deltafH -1643.78 kcal/mol + -analytic -2.8690e1 -3.7056e-2 2.2770e4 3.7880 -2.5834e5 +# Range 0-300 + -Vm 136.2 +# Extrapol supcrt92 +# Ref HDN+78, SH88 + +Co + Co + 2 H+ + 0.5 O2 = Co+2 + H2O + log_k 52.5307 + -delta_H -337.929 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.2703e1 -2.0172e-2 1.8888e4 2.3391e1 2.9474e2 +# Range 0-300 + -Vm 6.67 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Co2SiO4 + Co2SiO4 + 4 H+ = SiO2 + 2 Co+2 + 2 H2O + log_k 6.6808 + -delta_H -88.6924 kJ/mol +# deltafH -353.011 kcal/mol + -analytic -3.9978 -3.7985e-3 5.1554e3 -1.5033 -1.6100e5 +# Range 0-300 + -Vm 44.52 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CoCl2 + CoCl2 = Co+2 + 2 Cl- + log_k 8.2641 + -delta_H -79.5949 kJ/mol +# deltafH -312.722 kJ/mol + -analytic -2.2386e2 -8.0936e-2 8.8631e3 9.1528e1 1.3837e2 +# Range 0-300 + -Vm 38.69 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CoCl2:2H2O + CoCl2:2H2O = Co+2 + 2 Cl- + 2 H2O + log_k 4.6661 + -delta_H -40.7876 kJ/mol +# deltafH -923.206 kJ/mol + -analytic -5.6411e1 -2.3390e-2 3.0519e3 2.3361e1 5.1845e1 +# Range 0-200 + -Vm 66.61 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +CoCl2:6H2O + CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O + log_k 2.6033 + -delta_H 8.32709 kJ/mol +# deltafH -2115.67 kJ/mol + -analytic -1.5066e2 -2.2132e-2 5.0591e3 5.7743e1 8.5962e1 +# Range 0-200 + -Vm 123.66 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +CoFe2O4 + CoFe2O4 + 8 H+ = Co+2 + 2 Fe+3 + 4 H2O + log_k 0.8729 + -delta_H -160.674 kJ/mol +# deltafH -272.466 kcal/mol + -analytic -3.0149e2 -7.9159e-2 1.5683e4 1.1046e2 2.4480e2 +# Range 0-300 + -Vm 44 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +CoO + CoO + 2 H+ = Co+2 + H2O + log_k 13.5553 + -delta_H -106.05 kJ/mol +# deltafH -237.946 kJ/mol + -analytic -8.4424e1 -1.9457e-2 7.8616e3 3.1281e1 1.2270e2 +# Range 0-300 + -Vm 11.64 # gfw/density +# Extrapol Cp integration +# Ref WEP+82 + +CoS + CoS + H+ = Co+2 + HS- + log_k -7.3740 + -delta_H 10.1755 kJ/mol +# deltafH -20.182 kcal/mol + -analytic -1.5128e2 -4.8484e-2 2.9553e3 5.9983e1 4.6158e1 +# Range 0-300 + -Vm 22.91 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +CoSO4 + CoSO4 = Co+2 + SO4-2 + log_k 2.8996 + -delta_H -79.7952 kJ/mol +# deltafH -887.964 kJ/mol + -analytic -1.9907e2 -7.7890e-2 7.7193e3 8.0525e1 1.2051e2 +# Range 0-300 + -Vm 41.78 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CoSO4:6H2O + CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O + log_k -2.3512 + -delta_H 1.08483 kJ/mol +# deltafH -2683.87 kJ/mol + -analytic -2.5469e2 -7.3092e-2 6.6767e3 1.0172e2 1.0426e2 +# Range 0-300 + -Vm 130.30 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CoSO4:H2O + CoSO4:H2O = Co+2 + H2O + SO4-2 + log_k -1.2111 + -delta_H -52.6556 kJ/mol +# deltafH -287.032 kcal/mol + -analytic -1.0570e1 -1.6196e-2 1.7180e3 3.4000 2.9178e1 +# Range 0-200 + -Vm 56.26 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +Coesite + SiO2 = SiO2 + log_k -3.1893 + -delta_H 28.6144 kJ/mol +# deltafH -216.614 kcal/mol + -analytic -9.7312 9.1773e-3 4.2143e3 -7.8065e-1 -7.4905e5 +# Range 0-350 + -Vm 20.641 +# Extrapol supcrt92 +# Ref HDN+78 + +Coffinite + USiO4 + 4 H+ = SiO2 + U+4 + 2 H2O + log_k -8.0530 + -delta_H -49.2493 kJ/mol +# deltafH -1991.33 kJ/mol + -analytic 2.3126e2 6.2389e-2 -4.6189e3 -9.7976e1 -7.8517e1 +# Range 0-200 + -Vm 46.12 # thermo.com.V8.R6+.tdat +# Extrapol Constant H Approx +# Ref 92gre/fug + +Cordierite_anhyd + Mg2Al4Si5O18 + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 8 H2O + log_k 52.3035 + -delta_H -626.219 kJ/mol +# deltafH -2183.2 kcal/mol + -analytic 2.6562 -2.3801e-2 3.5192e4 -1.9911e1 -1.0894e6 +# Range 0-350 + -Vm 233.22 +# Extrapol supcrt92 +# Ref HDN+78 differ by 3 log K at 0C, 0.8 log K at 350C + +Cordierite_hydr + Mg2Al4Si5O18:H2O + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 9 H2O + log_k 49.8235 + -delta_H -608.814 kJ/mol +# deltafH -2255.68 kcal/mol + -analytic -1.2985e2 -4.1335e-2 4.1566e4 2.7892e1 -1.4819e6 +# Range 0-350 + -Vm 241.22 +# Extrapol supcrt92 +# Ref HDN+78 differ by 3.4 log K at 0C, 0.8 log K at 350C + +Corundum + Al2O3 + 6 H+ = 2 Al+3 + 3 H2O + log_k 18.3121 + -delta_H -258.626 kJ/mol +# deltafH -400.5 kcal/mol + -analytic -1.4278e2 -7.8519e-2 1.3776e4 5.5881e1 2.1501e2 +# Range 0-350 + -Vm 25.575 +# Extrapol supcrt92 +# Ref HDN+78, 95pok/hel differ by 1 log K at 0C, 7 log K at 300C !! flag + +Covellite + CuS + H+ = Cu+2 + HS- + log_k -22.8310 + -delta_H 101.88 kJ/mol +# deltafH -12.5 kcal/mol + -analytic -1.6068e2 -4.9040e-2 -1.4234e3 6.3536e1 -2.2164e1 +# Range 0-350 + -Vm 20.42 +# Extrapol supcrt92 +# Ref HDN+78 + +Cr + Cr + 3 H+ + 0.75 O2 = Cr+3 + 1.5 H2O + log_k 98.6784 + -delta_H -658.145 kJ/mol +# deltafH 0 kJ/mol + -analytic -2.2488e1 -5.5886e-3 3.4288e4 3.1585 5.3503e2 +# Range 0-300 + -Vm 7.231 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +CrCl3 + CrCl3 = Cr+3 + 3 Cl- + log_k 17.9728 + -delta_H -183.227 kJ/mol +# deltafH -556.5 kJ/mol + -analytic -2.6348e2 -9.5339e-2 1.4785e4 1.0517e2 2.3079e2 +# Range 0-300 + -Vm 57.38 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +CrO2 + CrO2 = 0.5 Cr+2 + 0.5 CrO4-2 + log_k -19.1332 + -delta_H 85.9812 kJ/mol +# deltafH -143 kcal/mol + -analytic 2.7763 -7.7698e-3 -5.2893e3 -7.4970e-1 -8.9821e1 +# Range 0-200 + -Vm 16.95 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 76del/hal + +CrO3 + CrO3 + H2O = CrO4-2 + 2 H+ + log_k -3.5221 + -delta_H -5.78647 kJ/mol +# deltafH -140.9 kcal/mol + -analytic -1.3262e2 -6.1411e-2 2.2083e3 5.6564e1 3.4497e1 +# Range 0-300 + -Vm 35.14 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 76del/hal + +CrS + CrS + H+ = Cr+2 + HS- + log_k -0.6304 + -delta_H -26.15 kJ/mol +# deltafH -31.9 kcal/mol + -analytic -1.1134e2 -3.5954e-2 3.8744e3 4.3815e1 6.0490e1 +# Range 0-300 + -Vm 17.33 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 76del/hal + +Cristobalite(alpha) + SiO2 = SiO2 + log_k -3.4488 + -delta_H 29.2043 kJ/mol +# deltafH -216.755 kcal/mol + -analytic -1.1936e1 9.0520e-3 4.3701e3 -1.1464e-1 -7.6568e5 +# Range 0-350 + -Vm 25.74 +# Extrapol supcrt92 +# Ref HDN+78 + +Cristobalite(beta) + SiO2 = SiO2 + log_k -3.0053 + -delta_H 24.6856 kJ/mol +# deltafH -215.675 kcal/mol + -analytic -4.7414 9.7567e-3 3.8831e3 -2.5830 -6.9636e5 +# Range 0-350 + -Vm 27.38 +# Extrapol supcrt92 +# Ref HDN+78 + +Cronstedtite-7A + Fe2Fe2SiO5(OH)4 + 10 H+ = SiO2 + 2 Fe+2 + 2 Fe+3 + 7 H2O + log_k 16.2603 + -delta_H -244.266 kJ/mol +# deltafH -697.413 kcal/mol + -analytic -2.3783e2 -7.1026e-2 1.7752e4 8.7147e1 2.7707e2 +# Range 0-300 + -Vm 110.9 # HDN+78 +# Extrapol Cp integration +# Ref 78wol + +Cu + Cu + 2 H+ + 0.5 O2 = Cu+2 + H2O + log_k 31.5118 + -delta_H -214.083 kJ/mol +# deltafH 0 kcal/mol + -analytic -7.0719e1 -2.0300e-2 1.2802e4 2.6401e1 1.9979e2 +# Range 0-300 + -Vm 7.113 +# Extrapol supcrt92 +# Ref HDN+78 + + +CuCl2 + CuCl2 = Cu+2 + 2 Cl- + log_k 3.7308 + -delta_H -48.5965 kJ/mol +# deltafH -219.874 kJ/mol + -analytic -1.7803e1 -2.4432e-2 1.5729e3 9.5104 2.6716e1 +# Range 0-200 + -Vm 39.71 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +CuCr2O4 + CuCr2O4 + 8 H+ = Cu+2 + 2 Cr+3 + 4 H2O + log_k 16.2174 + -delta_H -268.768 kJ/mol +# deltafH -307.331 kcal/mol + -analytic -1.8199e2 -1.0254e-2 2.0123e4 5.4062e1 3.4178e2 +# Range 0-200 + -Vm 42.74 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 76del/hal + +Cuprite + Cu2O + 2 H+ = H2O + 2 Cu+ + log_k -1.9031 + -delta_H 28.355 kJ/mol +# deltafH -40.83 kcal/mol + -analytic -8.6240e1 -1.1445e-2 1.7851e3 3.3041e1 2.7880e1 +# Range 0-350 + -Vm 23.437 +# Extrapol supcrt92 +# Ref HDN+78 + +Daphnite-14A + Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O + log_k 52.2821 + -delta_H -517.561 kJ/mol +# deltafH -1693.04 kcal/mol + -analytic -1.5261e2 -6.1392e-2 2.8283e4 5.1788e1 4.4137e2 +# Range 0-350 + -Vm 213.42 +# Extrapol supcrt92 +# Ref HDN+78 + +Daphnite-7A + Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O + log_k 55.6554 + -delta_H -532.326 kJ/mol +# deltafH -1689.51 kcal/mol + -analytic -1.6430e2 -6.3160e-2 2.9499e4 5.6442e1 4.6035e2 +# Range 0-300 + -Vm 221.2 +# Extrapol supcrt92 +# Ref HDN+78 + +Dawsonite + NaAlCO3(OH)2 + 3 H+ = Al+3 + HCO3- + Na+ + 2 H2O + log_k 4.3464 + -delta_H -76.3549 kJ/mol +# deltafH -1963.96 kJ/mol + -analytic -1.1393e2 -2.3487e-2 7.1758e3 4.0900e1 1.2189e2 +# Range 0-200 + -Vm 59.50 # Webmineral.com +# Extrapol Constant H approx +# Ref RHF79 + +Delafossite + CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O + log_k -6.4172 + -delta_H -18.6104 kJ/mol +# deltafH -126.904 kcal/mol + -analytic -1.5275e2 -3.5478e-2 5.1404e3 5.6437e1 8.0255e1 +# Range 0-300 + -Vm 27.52 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +Diaspore + AlHO2 + 3 H+ = Al+3 + 2 H2O + log_k 7.1603 + -delta_H -110.42 kJ/mol +# deltafH -238.924 kcal/mol + -analytic -1.2618e2 -3.1671e-2 8.8737e3 4.5669e1 1.3850e2 +# Range 0-225 + -Vm 17.76 +# Extrapol supcrt92 +# Ref HDN+78, 95pok/hel + +Dicalcium_silicate + Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O + log_k 37.1725 + -delta_H -217.642 kJ/mol +# deltafH -2317.9 kJ/mol + -analytic -5.9723e1 -1.3682e-2 1.5461e4 2.1547e1 -3.7732e5 +# Range 0-300 + -Vm 59.11 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Diopside + CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 + 2 H2O + 2 SiO2 + log_k 20.9643 + -delta_H -133.775 kJ/mol +# deltafH -765.378 kcal/mol + -analytic 7.1240e1 1.5514e-2 8.1437e3 -3.0672e1 -5.6880e5 +# Range 0-350 + -Vm 66.09 +# Extrapol supcrt92 +# Ref HDN+78 + +Dioptase + CuSiO2(OH)2 + 2 H+ = Cu+2 + SiO2 + 2 H2O + log_k 6.0773 + -delta_H -25.2205 kJ/mol +# deltafH -1358.47 kJ/mol + -analytic 2.3913e2 6.2669e-2 -5.4030e3 -9.4420e1 -9.1834e1 +# Range 0-200 + -Vm 48.24 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87woo/gar + +Dolomite-dis + CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- + log_k 4.0579 + -delta_H -72.2117 kJ/mol +# deltafH -553.704 kcal/mol + -analytic -3.1706e2 -9.7886e-2 1.1442e4 1.2604e2 1.7864e2 +# Range 0-350 + -Vm 64.39 +# Extrapol supcrt92 +# Ref HDN+78 + +Dolomite-ord + CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- + log_k 2.5135 + -delta_H -59.9651 kJ/mol +# deltafH -556.631 kcal/mol + -analytic -3.1654e2 -9.7902e-2 1.0805e4 1.2607e2 1.6870e2 +# Range 0-350 + -Vm 64.34 +# Extrapol supcrt92 +# Ref HDN+78 + +Enstatite + MgSiO3 + 2 H+ = H2O + Mg+2 + SiO2 + log_k 11.3269 + -delta_H -82.7302 kJ/mol +# deltafH -369.686 kcal/mol + -analytic -4.9278e1 -3.2832e-3 9.5205e3 1.4437e1 -5.4324e5 +# Range 0-350 + -Vm 31.276 +# Extrapol supcrt92 +# Ref HDN+78 + +Epidote + Ca2FeAl2Si3O12OH + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O + log_k 32.9296 + -delta_H -386.451 kJ/mol +# deltafH -1543.99 kcal/mol + -analytic -2.6187e1 -3.6436e-2 1.9351e4 3.3671 -3.0319e5 +# Range 0-350 + -Vm 139.2 +# Extrapol supcrt92 +# Ref HDN+78 + +Epidote-ord + FeCa2Al2(OH)(SiO4)3 + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O + log_k 32.9296 + -delta_H -386.351 kJ/mol +# deltafH -1544.02 kcal/mol + -analytic 1.9379e1 -3.2870e-2 1.5692e4 -1.1901e1 2.4485e2 +# Range 0-350 + -Vm 139.2 +# Extrapol supcrt92 +# Ref HDN+78 + +Eskolaite + Cr2O3 + 2 H2O + 1.5 O2 = 2 CrO4-2 + 4 H+ + log_k -9.1306 + -delta_H -32.6877 kJ/mol +# deltafH -1139.74 kJ/mol + -analytic -2.0411e2 -1.2809e-1 2.2197e3 9.1186e1 3.4697e1 +# Range 0-300 + -Vm 29.09 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Ettringite + Ca6Al2(SO4)3(OH)12:26H2O + 12 H+ = 2 Al+3 + 3 SO4-2 + 6 Ca+2 + 38 H2O + log_k 62.5362 + -delta_H -382.451 kJ/mol +# deltafH -4193 kcal/mol + -analytic -1.0576e3 -1.1585e-1 5.9580e4 3.8585e2 1.0121e3 +# Range 0-200 + -Vm 697.28 # Webmineral.com +# Extrapol Constant H approx +# Ref 82sar/bar + +Eu + Eu + 3 H+ + 0.75 O2 = Eu+3 + 1.5 H2O + log_k 165.1443 + -delta_H -1025.08 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.5749e1 -2.8921e-2 5.4018e4 2.3561e1 8.4292e2 +# Range 0-300 + -Vm 28.97 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 85rar 2 + +Eu(OH)3 + Eu(OH)3 + 3 H+ = Eu+3 + 3 H2O + log_k 15.3482 + -delta_H -126.897 kJ/mol +# deltafH -1336.04 kJ/mol + -analytic -6.3077e1 -6.1421e-3 8.7323e3 2.0595e1 1.4831e+2 +# Range 0-200 + -Vm 38.44 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87rar 2 + +Eu2(SO4)3:8H2O + Eu2(SO4)3:8H2O = 2 Eu+3 + 3 SO4-2 + 8 H2O + log_k -10.8524 + -delta_H -86.59 kJ/mol +# deltafH -6139.77 kJ/mol + -analytic -5.6582e1 -3.8846e-2 3.3821e3 1.8561e1 5.7452e1 +# Range 0-200 + -Vm 245.41 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +Eu2O3(cubic) + Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O + log_k 51.7818 + -delta_H -406.403 kJ/mol +# deltafH -1661.96 kJ/mol + -analytic -5.3469e1 -1.2554e-2 2.1925e4 1.4324e1 3.7233e2 +# Range 0-200 + -Vm 48.29 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +Eu2O3(monoclinic) + Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O + log_k 53.3936 + -delta_H -417.481 kJ/mol +# deltafH -1650.88 kJ/mol + -analytic -5.4022e1 -1.2627e-2 2.2508e4 1.4416e1 3.8224e2 +# Range 0-200 + -Vm 44.02 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +Eu3O4 + Eu3O4 + 8 H+ = Eu+2 + 2 Eu+3 + 4 H2O + log_k 87.0369 + -delta_H -611.249 kJ/mol +# deltafH -2270.56 kJ/mol + -analytic -1.1829e2 -2.0354e-2 3.4981e4 3.8007e1 5.9407e2 +# Range 0-200 + -Vm 64.15 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +EuCl2 + EuCl2 = Eu+2 + 2 Cl- + log_k 5.9230 + -delta_H -39.2617 kJ/mol +# deltafH -822.5 kJ/mol + -analytic -2.5741e1 -2.4956e-2 1.5713e3 1.3670e1 2.6691e1 +# Range 0-200 + -Vm 45.49 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87rar 2 + +EuCl3 + EuCl3 = Eu+3 + 3 Cl- + log_k 19.7149 + -delta_H -170.861 kJ/mol +# deltafH -935.803 kJ/mol + -analytic 3.2865e1 -3.1877e-2 4.9792e3 -8.2294 8.4542e1 +# Range 0-200 + -Vm 52.83 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +EuCl3:6H2O + EuCl3:6H2O = Eu+3 + 3 Cl- + 6 H2O + log_k 4.9090 + -delta_H -40.0288 kJ/mol +# deltafH -2781.66 kJ/mol + -analytic -1.0987e2 -2.9851e-2 4.9991e3 4.3198e1 8.4930e1 +# Range 0-200 + -Vm 151.22 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +EuOCl + EuOCl + 2 H+ = Cl- + Eu+3 + H2O + log_k 15.6683 + -delta_H -147.173 kJ/mol +# deltafH -911.17 kJ/mol + -analytic -7.7446 -1.4960e-2 6.6242e3 2.2813 1.1249e2 +# Range 0-200 + -Vm 31.68 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87rar 2 + +EuS + EuS + H+ = Eu+2 + HS- + log_k 14.9068 + -delta_H -96.4088 kJ/mol +# deltafH -447.302 kJ/mol + -analytic -4.1026e1 -1.5582e-2 5.7842e3 1.6639e1 9.8238e1 +# Range 0-200 + -Vm 32.03 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +EuSO4 + EuSO4 = Eu+2 + SO4-2 + log_k -8.8449 + -delta_H 33.873 kJ/mol +# deltafH -1471.08 kJ/mol + -analytic 3.0262e-1 -1.7571e-2 -3.0392e3 2.5356 -5.1610e1 +# Range 0-200 + -Vm 49.71 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 85rar 2 + +Eucryptite + LiAlSiO4 + 4 H+ = Al+3 + Li+ + SiO2 + 2 H2O + log_k 13.6106 + -delta_H -141.818 kJ/mol +# deltafH -2124.41 kJ/mol + -analytic -2.2213 -8.2498e-3 6.4838e3 -1.4183 1.0117e2 +# Range 0-300 + -Vm 53.63 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Fayalite + Fe2SiO4 + 4 H+ = SiO2 + 2 Fe+2 + 2 H2O + log_k 19.1113 + -delta_H -152.256 kJ/mol +# deltafH -354.119 kcal/mol + -analytic 1.3853e1 -3.5501e-3 7.1496e3 -6.8710e0 -6.3310e4 +# Range 0-350 + -Vm 46.39 +# Extrapol supcrt92 +# Ref HDN+78 + +Fe + Fe + 2 H+ + 0.5 O2 = Fe+2 + H2O + log_k 59.0325 + -delta_H -372.029 kJ/mol +# deltafH 0 kcal/mol + -analytic -6.2882e1 -2.0379e-2 2.0690e4 2.3673e1 3.2287e2 +# Range 0-350 + -Vm 7.092 # thermo.com.V8.R6+.tdat +# Extrapol supcrt92 +# Ref RHF79 + +Fe(OH)2 + Fe(OH)2 + 2 H+ = Fe+2 + 2 H2O + log_k 13.9045 + -delta_H -95.4089 kJ/mol +# deltafH -568.525 kJ/mol + -analytic -8.6666e1 -1.8440e-2 7.5723e3 3.2597e1 1.1818e2 +# Range 0-300 + -Vm 26.43 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Fe(OH)3 + Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O + log_k 5.6556 + -delta_H -84.0824 kJ/mol +# deltafH -823.013 kJ/mol + -analytic -1.3316e2 -3.1284e-2 7.9753e3 4.9052e1 1.2449e2 +# Range 0-300 + -Vm 34.36 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Fe2(SO4)3 + Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2 + log_k 3.2058 + -delta_H -250.806 kJ/mol +# deltafH -2577.16 kJ/mol + -analytic -5.8649e2 -2.3718e-1 2.2736e4 2.3601e2 3.5495e2 +# Range 0-300 + -Vm 130.77 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +FeO + FeO + 2 H+ = Fe+2 + H2O + log_k 13.5318 + -delta_H -106.052 kJ/mol +# deltafH -65.02 kcal/mol + -analytic -7.8750e1 -1.8268e-2 7.6852e3 2.9074e1 1.1994e2 +# Range 0-350 + -Vm 12 +# Extrapol supcrt92 +# Ref HDN+78 + +FeSO4 + FeSO4 = Fe+2 + SO4-2 + log_k 2.6565 + -delta_H -73.0878 kJ/mol +# deltafH -928.771 kJ/mol + -analytic -2.0794e2 -7.6891e-2 7.8705e3 8.3685e1 1.2287e2 +# Range 0-300 + -Vm 41.58 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Ferrite-Ca + CaFe2O4 + 8 H+ = Ca+2 + 2 Fe+3 + 4 H2O + log_k 21.5217 + -delta_H -264.738 kJ/mol +# deltafH -363.494 kcal/mol + -analytic -2.8472e2 -7.5870e-2 2.0688e4 1.0485e2 3.2289e2 +# Range 0-300 + -Vm 44.98 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Ferrite-Cu + CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O + log_k 10.3160 + -delta_H -211.647 kJ/mol +# deltafH -965.178 kJ/mol + -analytic -3.1271e2 -7.9976e-2 1.8818e4 1.1466e2 2.9374e2 +# Range 0-300 + -Vm 44.53 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Ferrite-Dicalcium + Ca2Fe2O5 + 10 H+ = 2 Ca+2 + 2 Fe+3 + 5 H2O + log_k 56.8331 + -delta_H -475.261 kJ/mol +# deltafH -2139.26 kJ/mol + -analytic -3.6277e2 -9.5015e-2 3.3898e4 1.3506e2 5.2906e2 +# Range 0-300 + -Vm 67.18 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Ferrite-Mg + MgFe2O4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O + log_k 21.0551 + -delta_H -280.056 kJ/mol +# deltafH -1428.42 kJ/mol + -analytic -2.8297e2 -7.4820e-2 2.1333e4 1.0295e2 3.3296e2 +# Range 0-300 + -Vm 44.57 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Ferrite-Zn + ZnFe2O4 + 8 H+ = Zn+2 + 2 Fe+3 + 4 H2O + log_k 11.7342 + -delta_H -226.609 kJ/mol +# deltafH -1169.29 kJ/mol + -analytic -2.9809e2 -7.7263e-2 1.9067e4 1.0866e2 2.9761e2 +# Range 0-300 + -Vm 45.23 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Ferrosilite + FeSiO3 + 2 H+ = Fe+2 + H2O + SiO2 + log_k 7.4471 + -delta_H -60.6011 kJ/mol +# deltafH -285.658 kcal/mol + -analytic 9.0041 3.7917e-3 5.1625e3 -6.3009 -3.9565e5 +# Range 0-350 + -Vm 32.952 +# Extrapol supcrt92 +# Ref HDN+78 + +Forsterite + Mg2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mg+2 + log_k 27.8626 + -delta_H -205.614 kJ/mol +# deltafH -520 kcal/mol + -analytic -7.6195e1 -1.4013e-2 1.4763e4 2.5090e1 -3.0379e5 +# Range 0-350 + -Vm 43.79 +# Extrapol supcrt92 +# Ref HDN+78 + +Foshagite + Ca4Si3O9(OH)2:0.5H2O + 8 H+ = 3 SiO2 + 4 Ca+2 + 5.5 H2O + log_k 65.9210 + -delta_H -359.839 kJ/mol +# deltafH -1438.27 kcal/mol + -analytic 2.9983e1 5.5272e-3 2.3427e4 -1.3879e1 -8.9461e5 +# Range 0-300 + -Vm 154.23 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + + +Gd + Gd + 3 H+ + 0.75 O2 = Gd+3 + 1.5 H2O + log_k 180.7573 + -delta_H -1106.67 kJ/mol +# deltafH 0 kJ/mol + -analytic -3.3949e2 -6.5698e-2 7.4278e4 1.2189e2 -9.7055e5 +# Range 0-300 + -Vm 19.89 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Gehlenite + Ca2Al2SiO7 + 10 H+ = SiO2 + 2 Al+3 + 2 Ca+2 + 5 H2O + log_k 56.2997 + -delta_H -489.934 kJ/mol +# deltafH -951.225 kcal/mol + -analytic -2.1784e2 -6.7200e-2 2.9779e4 7.8488e1 4.6473e2 +# Range 0-350 + -Vm 90.24 +# Extrapol supcrt92 +# Ref HDN+78 + +Gibbsite + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 7.7560 + -delta_H -102.788 kJ/mol +# deltafH -309.065 kcal/mol + -analytic -1.1403e2 -3.6453e-2 7.7236e3 4.3134e1 1.2055e2 +# Range 0-150 + -Vm 31.956 +# Extrapol supcrt92 +# Ref HDN+78, 95pok/hel + +Goethite + FeOOH + 3 H+ = Fe+3 + 2 H2O + log_k 0.5345 + -delta_H -61.9291 kJ/mol +# deltafH -559.328 kJ/mol + -analytic -6.0331e1 -1.0847e-2 4.7759e3 1.9429e1 8.1122e1 +# Range 0-200 + -Vm 20.82 +# Extrapol supcrt92, Constant H approx +# Ref Sho09, MLS+03, RHF79 match + +Greenalite + Fe3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Fe+2 + 5 H2O + log_k 22.6701 + -delta_H -165.297 kJ/mol +# deltafH -787.778 kcal/mol + -analytic -1.4187e1 -3.8377e-3 1.1710e4 1.6442 -4.8290e5 +# Range 0-350 + -Vm 115 +# Extrapol supcrt92 +# Ref HDN+78, 78wol, Wilson+06 match + +Grossular + Ca3Al2(SiO4)3 + 12 H+ = 2 Al+3 + 3 Ca+2 + 3 SiO2 + 6 H2O + log_k 51.9228 + -delta_H -432.006 kJ/mol +# deltafH -1582.74 kcal/mol + -analytic 2.9389e1 -2.2478e-2 2.0323e4 -1.4624e1 -2.5674e5 +# Range 0-350 + -Vm 125.3 +# Extrapol supcrt92 +# Ref HDN+78 + +Gypsum + CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O + log_k -4.4823 + -delta_H -1.66746 kJ/mol +# deltafH -2022.69 kJ/mol + -analytic -2.4417e2 -8.3329e-2 5.5958e3 9.9301e1 8.7389e1 +# Range 0-300 + -Vm 74.69 # Marion+05 +# Extrapol Cp integration +# Ref RHF79 + +Gyrolite + Ca2Si3O7(OH)2:1.5H2O + 4 H+ = 2 Ca+2 + 3 SiO2 + 4.5 H2O + log_k 22.9099 + -delta_H -82.862 kJ/mol +# deltafH -1176.55 kcal/mol + -analytic -2.4416e1 1.4646e-2 1.6181e4 2.3723 -1.5369e6 +# -Range 0-300 + -Vm 136.85 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Halite + NaCl = Cl- + Na+ + log_k 1.5855 + -delta_H 3.7405 kJ/mol +# deltafH -98.26 kcal/mol + -analytic -1.0163e2 -3.4761e-2 2.2796e3 4.2802e1 3.5602e1 +# Range 0-350 + -Vm 27.015 +# Extrapol supcrt92 +# Ref HDN+78 + +Hatrurite + Ca3SiO5 + 6 H+ = SiO2 + 3 Ca+2 + 3 H2O + log_k 73.4056 + -delta_H -434.684 kJ/mol +# deltafH -700.234 kcal/mol + -analytic -4.5448e1 -1.9998e-2 2.3800e4 1.8494e1 -7.3385e4 +# Range 0-300 + -Vm 75.60 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Hausmannite + Mn3O4 + 8 H+ = Mn+2 + 2 Mn+3 + 4 H2O + log_k 10.1598 + -delta_H -268.121 kJ/mol +# deltafH -1387.83 kJ/mol + -analytic -2.0600e2 -2.2214e-2 2.0160e4 6.2700e1 3.1464e2 +# Range 0-300 + -Vm 48.07 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Heazlewoodite + Ni3S2 + 4 H+ + 0.5 O2 = H2O + 2 HS- + 3 Ni+2 + log_k 28.2477 + -delta_H -270.897 kJ/mol +# deltafH -203.012 kJ/mol + -analytic -3.5439e2 -1.1740e-1 2.1811e4 1.3919e2 3.4044e2 +# Range 0-300 + -Vm 40.95 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Hedenbergite + CaFe(SiO3)2 + 4 H+ = Ca+2 + Fe+2 + 2 H2O + 2 SiO2 + log_k 19.6060 + -delta_H -124.507 kJ/mol +# deltafH -678.276 kcal/mol + -analytic -1.9473e1 1.5288e-3 1.2910e4 2.1729 -9.0058e5 +# Range 0-350 + -Vm 68.27 +# Extrapol supcrt92 +# Ref HDN+78 + +Hematite + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + log_k 0.1086 + -delta_H -129.415 kJ/mol +# deltafH -197.72 kcal/mol + -analytic -2.2015e2 -6.0290e-2 1.1812e4 8.0253e1 1.8438e2 +# Range 0-350 + -Vm 30.274 +# Extrapol supcrt92 +# Ref HDN+78 + +Hercynite + FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O + log_k 28.8484 + -delta_H -345.961 kJ/mol +# deltafH -1966.45 kJ/mol + -analytic -3.1848e2 -7.9501e-2 2.5892e4 1.1483e2 4.0412e2 +# Range 0-300 + -Vm 40.75 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Hillebrandite + Ca2SiO3(OH)2:0.17H2O + 4 H+ = SiO2 + 2 Ca+2 + 3.17 H2O + log_k 36.8190 + -delta_H -203.074 kJ/mol +# deltafH -637.404 kcal/mol + -analytic -1.9360e1 -7.5176e-3 1.1947e4 8.0558 -1.4504e5 +# Range 0-300 + -Vm 71.79 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Huntite + CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3- + log_k 10.3010 + -delta_H -171.096 kJ/mol +# deltafH -1082.6 kcal/mol + -analytic -6.5e2 -1.9671e-1 2.4815e4 2.5688e2 3.8740e2 +# Range 0-350 + -Vm 122.9 +# Extrapol supcrt92 +# Ref HDN+78 + +Hydromagnesite + Mg5(CO3)4(OH)2:4H2O + 6 H+ = 4 HCO3- + 5 Mg+2 + 6 H2O + log_k 30.8539 + -delta_H -289.696 kJ/mol +# deltafH -1557.09 kcal/mol + -analytic -7.9288e2 -2.1448e-1 3.6749e4 3.0888e2 5.7367e2 +# Range 0-350 + -Vm 208.8 +# Extrapol supcrt92 +# Ref HDN+78 + +Hydrophilite + CaCl2 = Ca+2 + 2 Cl- + log_k 11.7916 + -delta_H -81.4545 kJ/mol +# deltafH -795.788 kJ/mol + -analytic -2.2278e2 -8.1414e-2 9.0298e3 9.2349e1 1.4097e2 +# Range 0-300 + -Vm 49.99 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Hydroxyapatite + Ca5(OH)(PO4)3 + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 + log_k -3.0746 + -delta_H -191.982 kJ/mol +# deltafH -6685.52 kJ/mol + -analytic -8.5221e2 -2.9430e-1 2.8125e4 3.4044e2 4.3911e2 +# Range 0-300 + -Vm 128.9 +# Extrapol Cp integration +# Ref RHF79 + +Ice + H2O = H2O + log_k 0.1387 + -delta_H 6.74879 kJ/mol +# deltafH -69.93 kcal/mol + -analytic -2.3260e1 4.7948e-4 7.7351e2 8.3499 1.3143e1 +# Range 0-200 + -Vm 19.635 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 87kee/rup + +Ilmenite + FeTiO3 + 2 H+ + H2O = Fe+2 + Ti(OH)4 + log_k 0.9046 +# deltafH -1236.65 kJ/mol + -Vm 32.15 # Webmineral.com +# Ref RHF79 + +Jadeite + NaAl(SiO3)2 + 4 H+ = Al+3 + Na+ + 2 H2O + 2 SiO2 + log_k 8.3888 + -delta_H -84.4415 kJ/mol +# deltafH -722.116 kcal/mol + -analytic 1.5934 5.0757e-3 9.5602e3 -7.0164 -8.4454e5 +# Range 0-350 + -Vm 60.4 +# Extrapol supcrt92 +# Ref HDN+78 + +Jarosite + KFe3(SO4)2(OH)6 + 6 H+ = K+ + 2 SO4-2 + 3 Fe+3 + 6 H2O + log_k -9.3706 + -delta_H -191.343 kJ/mol +# deltafH -894.79 kcal/mol + -analytic -1.0813e2 -5.0381e-2 9.6893e3 3.2832e1 1.6457e2 +# Range 0-200 + -Vm 162.07 # Webmineral.com +# Extrapol Constant H approx +# Ref 75kas/bor + +K + K + H+ + 0.25 O2 = 0.5 H2O + K+ + log_k 70.9861 + -delta_H -392.055 kJ/mol +# deltafH 0 kJ/mol + -analytic -3.1102e1 -1.0003e-2 2.1338e4 1.3534e1 3.3296e2 +# Range 0-300 + -Vm 45.94 # Webelements.com +# Extrapol Cp integration +# Ref CWM89 + + +K-Feldspar + KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 + log_k -0.2753 + -delta_H -23.9408 kJ/mol +# deltafH -949.188 kcal/mol + -analytic -1.0684 1.3111e-2 1.1671e4 -9.9129 -1.5855e6 +# Range 0-350 + -Vm 108.87 +# Extrapol supcrt92 +# Ref HDN+78 + +K2O + K2O + 2 H+ = H2O + 2 K+ + log_k 84.0405 + -delta_H -427.006 kJ/mol +# deltafH -86.8 kcal/mol + -analytic -1.8283e1 -5.2255e-3 2.3184e4 1.0553e1 3.6177e2 +# Range 0-350 + -Vm 40.085 # gfw/density +# Extrapol supcrt92 +# Ref HDN+78 + +KAl(SO4)2 + KAl(SO4)2 = Al+3 + K+ + 2 SO4-2 + log_k 3.3647 + -delta_H -139.485 kJ/mol +# deltafH -2470.29 kJ/mol + -analytic -4.2785e2 -1.6303e-1 1.5311e4 1.7312e2 2.3904e2 +# Range 0-300 + -Vm 146.71 # gfw/density +# Extrapol Cp integration +# Ref RHF79 + +Kalsilite + KAlSiO4 + 4 H+ = Al+3 + K+ + SiO2 + 2 H2O + log_k 10.8987 + -delta_H -108.583 kJ/mol +# deltafH -509.408 kcal/mol + -analytic -6.7595 -7.4301e-3 6.5380e3 1.8999e-1 -2.2880e5 +# Range 0-350 + -Vm 59.89 +# Extrapol supcrt92 +# Ref HDN+78 + +Kaolinite + Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 SiO2 + 5 H2O + log_k 6.8101 + -delta_H -151.779 kJ/mol +# deltafH -982.221 kcal/mol + -analytic 1.6835e1 -7.8939e-3 7.7636e3 -1.2190e1 -3.2354e5 +# Range 0-350 + -Vm 99.52 +# Extrapol supcrt92 +# Ref HDN+78 differ by 1.6 log K at 0C, 0.4 log K at 350C + +KerogenC128 + C128H68O7 + 141.5 O2 = 128 CO2 + 34 H2O + log_k 10740.654 + -delta_H -14623.902 kcal/mol + -analytic 23405.37 -54.726 0 0 0 0.041 +# Range 0-350 + -Vm 1320.7 +# Extrapol supcrt92 +# Ref RH98, Hel+09 + +KerogenC292 + C292H288O12 + 358 O2 = 292 CO2 + 144 H2O + log_k 27153.69 + -delta_H -36994.127 kcal/mol + -analytic 59184.26 -138.37 0 0 0 0.10 +# Range 0-350 + -Vm 3398.2 +# Extrapol supcrt92 +# Ref RH98, Hel+09 + +KerogenC515 + C515H596O72 + 628 O2 = 515 CO2 + 298 H2O + log_k 48112.16 + -delta_H -65346.703 kcal/mol + -analytic 104660.55 -244.27 0 0 0 0.183 +# Range 0-350 + -Vm 6989.3 +# Extrapol supcrt92 +# Ref RH98, Hel+09 + +Kyanite + Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O + log_k 15.6740 + -delta_H -230.919 kJ/mol +# deltafH -616.897 kcal/mol + -analytic -7.3335e1 -3.2853e-2 1.2166e4 2.3412e1 1.8986e2 +# Range 0-175 + -Vm 44.09 +# Extrapol supcrt92 +# Ref HDN+78 + +Larnite + Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O + log_k 38.4665 + -delta_H -227.061 kJ/mol +# deltafH -551.74 kcal/mol + -analytic 2.6900e1 -2.1833e-3 1.0900e4 -9.5257 -7.2537e4 +# Range 0-300 + -Vm 51.6 # HDN+78 +# Extrapol Cp integration +# Ref 82sar/bar + +Lawrencite + FeCl2 = Fe+2 + 2 Cl- + log_k 9.0945 + -delta_H -84.7665 kJ/mol +# deltafH -341.65 kJ/mol + -analytic -2.2798e2 -8.1819e-2 9.2620e3 9.3097e1 1.4459e2 +# Range 0-300 + -Vm 40.31 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Lawsonite + CaAl2Si2O7(OH)2:H2O + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 6 H2O + log_k 22.2132 + -delta_H -244.806 kJ/mol +# deltafH -1158.1 kcal/mol + -analytic 1.3995e1 -1.7668e-2 1.0119e4 -8.3100 1.5789e2 +# Range 0-350 + -Vm 101.32 +# Extrapol supcrt92 +# Ref HDN+78 + +Li + Li + H+ +0.25 O2 = 0.5 H2O + Li+ + log_k 72.7622 + -delta_H -418.339 kJ/mol +# deltafH 0 kJ/mol + -analytic -1.0227e2 -1.8118e-2 2.6262e4 3.8056e1 -1.6166e5 +# Range 0-300 + -Vm 13.017 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Lime + CaO + 2 H+ = Ca+2 + H2O + log_k 32.5761 + -delta_H -193.832 kJ/mol +# deltafH -151.79 kcal/mol + -analytic -7.2686e1 -1.7654e-2 1.2199e4 2.8128e1 1.9037e2 +# Range 0-350 + -Vm 16.764 +# Extrapol supcrt92 +# Ref HDN+78 + +Linnaeite + Co3S4 + 4 H+ = Co+2 + 2 Co+3 + 4 HS- + log_k -106.9017 + -delta_H 420.534 kJ/mol +# deltafH -85.81 kcal/mol + -analytic -6.0034e2 -2.0179e-1 -9.2145e3 2.3618e2 -1.4361e2 +# Range 0-300 + -Vm 63.55 # Webmineral.com +# Extrapol Cp integration +# Ref 78vau/cra + +Lizardite + Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O + log_k 30.560 + -analytic 7.886e1 -2.108e-1 0 0 0 1.637e-4 +# Range 0-300 + -Vm 107.31 +# Extrapol supcrt92 +# Ref Wilson+06 + +Lopezite + K2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 K+ + log_k -17.4366 + -delta_H 81.9227 kJ/mol +# deltafH -493.003 kcal/mol + -analytic 7.8359e1 -2.2908e-2 -9.3812e3 -2.3245e1 -1.5933e2 +# Range 0-200 + -Vm 109.93 # thermo.com.V8.R6+.tdat +# Extrapol Constant H Approx +# Ref 76del/hal + +Magnesiochromite + MgCr2O4 + 8 H+ = Mg+2 + 2 Cr+3 + 4 H2O + log_k 21.6927 + -delta_H -302.689 kJ/mol +# deltafH -1783.6 kJ/mol + -analytic -1.7376e2 -8.7429e-3 2.1600e4 5.0762e1 3.6685e2 +# Range 0-200 + -Vm 43.564 # thermo.com.V8.R6+.tdat +# Extrapol Constant H Approx +# Ref WEP+82 + +Magnesite + MgCO3 + H+ = HCO3- + Mg+2 + log_k 2.2936 + -delta_H -44.4968 kJ/mol +# deltafH -265.63 kcal/mol + -analytic -1.6665e2 -4.9469e-2 6.4344e3 6.5506e1 1.0045e2 +# Range 0-350 + -Vm 28.018 +# Extrapol supcrt92 +# Ref HDN+78 + +Magnetite + Fe3O4 + 8 H+ = Fe+2 + 2 Fe+3 + 4 H2O + log_k 10.4724 + -delta_H -216.597 kJ/mol +# deltafH -267.25 kcal/mol + -analytic -3.0510e2 -7.9919e-2 1.8709e4 1.1178e2 2.9203e2 +# Range 0-350 + -Vm 44.524 +# Extrapol supcrt92 +# Ref HDN+78 + +Malachite + Cu2CO3(OH)2 + 3 H+ = HCO3- + 2 Cu+2 + 2 H2O + log_k 5.9399 + -delta_H -76.2827 kJ/mol +# deltafH -251.9 kcal/mol + -analytic -2.7189e2 -6.9454e-2 1.1451e4 1.0511e2 1.7877e2 +# Range 0-350 + -Vm 54.86 +# Extrapol supcrt92 +# Ref HDN+78 + +Manganosite + MnO + 2 H+ = H2O + Mn+2 + log_k 17.9240 + -delta_H -121.215 kJ/mol +# deltafH -92.07 kcal/mol + -analytic -8.4114e1 -1.8490e-2 8.7792e3 3.1561e1 1.3702e2 +# Range 0-350 + -Vm 13.221 +# Extrapol supcrt92 +# Ref HDN+78 + +Margarite + CaAl4Si2O10(OH)2 + 14 H+ = Ca+2 + 2 SiO2 + 4 Al+3 + 8 H2O + log_k 41.0658 + -delta_H -522.192 kJ/mol +# deltafH -1485.8 kcal/mol + -analytic -2.3138e2 -8.2788e-2 3.0154e4 7.9148e1 4.7060e2 +# Range 0-350 + -Vm 129.4 +# Extrapol supcrt92 +# Ref HDN+78 differ by 3.3 log K at 0C, 1.1 log K at 350C + +Maximum_Microcline + KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 + log_k -0.2753 + -delta_H -23.9408 kJ/mol +# deltafH -949.188 kcal/mol + -analytic -9.4387 1.3561e-2 1.2656e4 -7.4925 -1.6795e6 +# Range 0-350 + -Vm 108.741 +# Extrapol supcrt92 +# Ref HDN+78 + +Mayenite + Ca12Al14O33 + 66 H+ = 12 Ca+2 + 14 Al+3 + 33 H2O + log_k 494.2199 + -delta_H -4056.77 kJ/mol +# deltafH -4644 kcal/mol + -analytic -1.4778e3 -2.9898e-1 2.4918e5 4.9518e2 4.2319e3 +# Range 0-200 + -Vm 517.41 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +Melanterite + FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O + log_k -2.3490 + -delta_H 11.7509 kJ/mol +# deltafH -3014.48 kJ/mol + -analytic -2.6230e2 -7.2469e-2 6.5854e3 1.0484e2 1.0284e2 +# Range 0-300 + -Vm 146.48 # Marion+08 +# Extrapol Cp integration +# Ref RHF79 + +Merwinite + MgCa3(SiO4)2 + 8 H+ = Mg+2 + 2 SiO2 + 3 Ca+2 + 4 H2O + log_k 68.5140 + -delta_H -430.069 kJ/mol +# deltafH -1090.8 kcal/mol + -analytic -2.2524e2 -4.2525e-2 3.5619e4 7.9984e1 -9.8259e5 +# Range 0-350 + -Vm 104.4 +# Extrapol supcrt92 +# Ref HDN+78 + +Mg + Mg + 2 H+ + 0.5 O2 = H2O + Mg+2 + log_k 122.5365 + -delta_H -745.731 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.5988e1 -1.9356e-2 4.0318e4 2.3862e1 6.2914e2 +# Range 0-300 + -Vm 13.996 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +MgOHCl + MgOHCl + H+ = Cl- + H2O + Mg+2 + log_k 15.9138 + -delta_H -118.897 kJ/mol +# deltafH -191.2 kcal/mol + -analytic -1.6614e2 -4.9715e-2 1.0311e4 6.5578e1 1.6093e2 +# Range 0-300 + -Vm 33.23 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 73bar/kna + +MgSO4 + MgSO4 = Mg+2 + SO4-2 + log_k 4.8781 + -delta_H -90.6421 kJ/mol +# deltafH -1284.92 kJ/mol + -analytic -2.2439e2 -7.9688e-2 9.3058e3 8.9622e1 1.4527e2 +# Range 0-300 + -Vm 45.25 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Millerite + NiS + H+ = HS- + Ni+2 + log_k -8.0345 + -delta_H 12.089 kJ/mol +# deltafH -82.171 kJ/mol + -analytic -1.4848e2 -4.8834e-2 2.6981e3 5.8976e1 4.2145e1 +# Range 0-300 + -Vm 16.89 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Minnesotaite + Fe3Si4O10(OH)2 + 6 H+ = 3 Fe+2 + 4 H2O + 4 SiO2 + log_k 13.9805 + -delta_H -105.211 kJ/mol +# deltafH -1153.37 kcal/mol + -analytic -1.8812e1 1.7261e-2 1.9804e4 -6.4410 -2.0433e6 +# Range 0-300 + -Vm 147.86 # HDN+78 +# Extrapol Cp integration +# Ref 78wol, Wilson+06 differ by 2.6 log K at 0C, 1.6 log K at 350C + +Mirabilite + Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O + log_k -1.1398 + -delta_H 79.4128 kJ/mol +# deltafH -4328 kJ/mol + -analytic -2.1877e2 -3.6692e-3 5.9214e3 8.0361e1 1.0063e2 +# Range 0-200 + -Vm 219.80 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref RHF79 + +Mn + Mn + 2 H+ + 0.5 O2 = H2O + Mn+2 + log_k 82.9505 + -delta_H -500.369 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.5558e1 -2.0429e-2 2.7571e4 2.5098e1 4.3024e2 +# Range 0-300 + -Vm 7.354 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Mn(OH)2(am) + Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O + log_k 15.3102 + -delta_H -97.1779 kJ/mol +# deltafH -695.096 kJ/mol + -analytic -7.8518e1 -7.5357e-3 8.0198e3 2.7955e1 1.3621e2 +# Range 0-200 + -Vm 22.36 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +MnCl2:2H2O + MnCl2:2H2O = Mn+2 + 2 Cl- + 2 H2O + log_k 4.0067 + -delta_H -34.4222 kJ/mol +# deltafH -1092.01 kJ/mol + -analytic -6.2823e1 -2.3959e-2 2.9931e3 2.5834e1 5.0850e1 +# Range 0-200 + -Vm 71.12 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +MnCl2:4H2O + MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O + log_k 2.7563 + -delta_H -10.7019 kJ/mol +# deltafH -1687.41 kJ/mol + -analytic -1.1049e2 -2.3376e-2 4.0458e3 4.3097e1 6.8742e1 +# Range 0-200 + -Vm 98.46 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +MnCl2:H2O + MnCl2:H2O = H2O + Mn+2 + 2 Cl- + log_k 5.5517 + -delta_H -50.8019 kJ/mol +# deltafH -789.793 kJ/mol + -analytic -4.5051e1 -2.5923e-2 2.8739e3 1.9674e1 4.8818e1 +# Range 0-200 + -Vm 42.27 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +MnSO4 + MnSO4 = Mn+2 + SO4-2 + log_k 2.6561 + -delta_H -64.8718 kJ/mol +# deltafH -1065.33 kJ/mol + -analytic -2.3088e2 -8.2694e-2 8.1653e3 9.3256e1 1.2748e2 +# Range 0-300 + -Vm 46.46 # gfw/density +# Extrapol Cp integration +# Ref RHF79 + +Mo + Mo + 1.5 O2 + H2O = MoO4-2 + 2 H+ + log_k 109.3230 + -delta_H -693.845 kJ/mol +# deltafH 0 kJ/mol + -analytic -2.0021e2 -8.3006e-2 4.1629e4 8.0219e1 -3.4570e5 +# Range 0-300 + -Vm 9.387 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Molysite + FeCl3 = Fe+3 + 3 Cl- + log_k 13.5517 + -delta_H -151.579 kJ/mol +# deltafH -399.24 kJ/mol + -analytic -3.1810e2 -1.2357e-1 1.3860e4 1.3010e2 2.1637e2 +# Range 0-300 + -Vm 55.86 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Monohydrocalcite + CaCO3:H2O + H+ = Ca+2 + H2O + HCO3- + log_k 2.6824 + -delta_H -20.5648 kJ/mol +# deltafH -1498.29 kJ/mol + -analytic -7.2614e1 -1.7217e-2 3.1850e3 2.8185e1 5.4111e1 +# Range 0-200 + -Vm 49.62 # Webmineral.com +# Extrapol Constant H approx +# Ref RHF79 + +Monticellite + CaMgSiO4 + 4 H+ = Ca+2 + Mg+2 + SiO2 + 2 H2O + log_k 29.5852 + -delta_H -195.711 kJ/mol +# deltafH -540.8 kcal/mol + -analytic 1.5730e1 -3.5567e-3 9.0789e3 -6.3007 1.4166e2 +# Range 0-300 + -Vm 51.47 +# Extrapol supcrt92 +# Ref HDN+78 + +Montmor-Ca + Ca.175Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.175 Ca+2 + 0.35 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2 + log_k 2.4952 + -delta_H -100.154 kJ/mol +# deltafH -1361.5 kcal/mol + -analytic 2.459e1 -9.080e-2 0 0 0 5.223e-5 +# Range 0-300 + -Vm 136.007 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 88db 3 match + +Montmor-K + K.35Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.35 K+ + 0.35 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2 + log_k 2.1423 + -delta_H -88.184 kJ/mol +# deltafH -1362.83 kcal/mol + -analytic 2.022e1 -7.624e-2 0 0 0 4.102e-5 +# Range 0-300 + -Vm 140.140 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 88db 3 match + +Montmor-Mg + Mg.525Al1.65Si4O10(OH)2 + 6 H+ = 0.525 Mg+2 + 1.65 Al+3 + 4 H2O + 4 SiO2 + log_k 2.3879 + -delta_H -102.608 kJ/mol +# deltafH -1357.87 kcal/mol + -analytic 2.381e1 -9.031e-2 0 0 0 5.203e-5 +# Range 0-300 + -Vm 135.042 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 88db 3 match + +Montmor-Na + Na.35Mg.35Al1.65Si4O10(OH)2 + 6 H+ = 0.35 Mg+2 + 0.35 Na+ + 1.65 Al+3 + 4 H2O + 4 SiO2 + log_k 2.4844 + -delta_H -93.2165 kJ/mol +# deltafH -1360.69 kcal/mol + -analytic 2.348e1 -8.604e-2 0 0 0 4.951e-5 +# Range 0-300 + -Vm 137.449 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 88db 3 match, but differ from Wilson+06 by 3.4 log K at 0C, 1.7 log K at 300C + +Morenosite + NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O + log_k -2.0140 + -delta_H 12.0185 kJ/mol +# deltafH -2976.46 kJ/mol + -analytic -2.6654e2 -7.2132e-2 6.7983e3 1.0636e2 1.0616e2 +# Range 0-300 + -Vm 144.17 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Muscovite + KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 SiO2 + 6 H2O + log_k 13.5858 + -delta_H -243.224 kJ/mol +# deltafH -1427.41 kcal/mol + -analytic 3.3085e1 -1.2425e-2 1.2477e4 -2.0865e1 -5.4692e5 +# Range 0-350 + -Vm 140.71 +# Extrapol supcrt92 +# Ref HDN+78 + +Na + Na + H+ + 0.25 O2 = 0.5 H2O + Na+ + log_k 67.3804 + -delta_H -380.185 kJ/mol +# deltafH 0 kJ/mol + -analytic -4.0458e1 -8.7899e-3 2.1223e4 1.5927e1 -1.2715e4 +# Range 0-300 + -Vm 23.812 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Na2CO3 + Na2CO3 + H+ = HCO3- + 2 Na+ + log_k 11.1822 + -delta_H -39.8526 kJ/mol +# deltafH -1130.68 kJ/mol + -analytic -1.5495e2 -4.3374e-2 6.4821e3 6.3571e1 1.0119e2 +# Range 0-300 + -Vm 41.86 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Na2CO3:7H2O + Na2CO3:7H2O + H+ = HCO3- + 2 Na+ + 7 H2O + log_k 9.9459 + -delta_H 27.7881 kJ/mol +# deltafH -3199.19 kJ/mol + -analytic -2.0593e2 -3.4509e-3 8.1601e3 7.6594e1 1.3864e2 +# Range 0-200 + -Vm 153.71 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Na2Cr2O7 + Na2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 Na+ + log_k -10.1597 + -delta_H 21.9702 kJ/mol +# deltafH -473 kcal/mol + -analytic 4.4885e1 -2.4919e-2 -5.0321e3 -1.2430e1 -8.5468e1 +# Range 0-200 + -Vm 103.96 # gfw/density +# Extrapol Constant H approx +# Ref 76del/hal + +Na2CrO4 + Na2CrO4 = CrO4-2 + 2 Na+ + log_k 2.9103 + -delta_H -19.5225 kJ/mol +# deltafH -320.8 kcal/mol + -analytic 5.4985 -9.9008e-3 1.0510e2 +# Range 0-200 + -Vm 59.48 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 76del/hal + +Na2O + Na2O + 2 H+ = H2O + 2 Na+ + log_k 67.4269 + -delta_H -351.636 kJ/mol +# deltafH -99.14 kcal/mol + -analytic -6.3585e1 -8.4695e-3 2.0923e4 2.5601e1 3.2651e2 +# Range 0-350 + -Vm 25 +# Extrapol supcrt92 +# Ref HDN+78 + +Na2SiO3 + Na2SiO3 + 2 H+ = H2O + SiO2 + 2 Na+ + log_k 22.2418 + -delta_H -82.7093 kJ/mol +# deltafH -373.19 kcal/mol + -analytic -3.4928e1 5.6905e-3 1.0284e4 1.1197e1 -6.0134e5 +# Range 0-300 + -Vm 50.86 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 73bar/kna + +Na2U2O7 + Na2U2O7 + 6 H+ = 2 Na+ + 2 UO2+2 + 3 H2O + log_k 22.5917 + -delta_H -172.314 kJ/mol +# deltafH -3203.8 kJ/mol + -analytic -8.6640e1 -1.0903e-2 1.1841e4 2.9406e1 1.8479e2 +# Range 0-300 + -Vm 95.34 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 92gre/fug + +NaFeO2 + NaFeO2 + 4 H+ = Fe+3 + Na+ + 2 H2O + log_k 19.8899 + -delta_H -163.339 kJ/mol +# deltafH -698.218 kJ/mol + -analytic -7.0047e1 -9.6226e-3 1.0647e4 2.3071e1 1.8082e2 +# Range 0-200 + -Vm 33.48 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +NaUO3 + NaUO3 + 2 H+ = H2O + Na+ + UO2+ + log_k 8.3371 + -delta_H -56.365 kJ/mol +# deltafH -1494.9 kJ/mol + -analytic -3.6363e1 7.0505e-4 4.5359e3 1.1828e1 7.0790e1 +# Range 0-300 + -Vm 42.56 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +Nahcolite + NaHCO3 = HCO3- + Na+ + log_k -0.1118 + -delta_H 17.0247 kJ/mol +# deltafH -226.4 kcal/mol + -analytic -2.2282e2 -5.9693e-2 5.4887e3 8.9744e1 8.5712e1 +# Range 0-300 + -Vm 38.62 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 73bar/kna + +Nantokite + CuCl = Cl- + Cu+ + log_k -6.7623 + -delta_H 41.9296 kJ/mol +# deltafH -137.329 kJ/mol + -analytic -2.2442e1 -1.1201e-2 -1.8709e3 1.0221e1 -3.1763e1 +# Range 0-200 + -Vm 23.92 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Natron + Na2CO3:10H2O + H+ = HCO3- + 2 Na+ + 10 H2O + log_k 9.6102 + -delta_H 50.4781 kJ/mol +# deltafH -4079.39 kJ/mol + -analytic -1.9981e2 -2.9247e-2 5.2937e3 8.0973e1 8.2662e1 +# Range 0-300 + -Vm 195.99 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Natrosilite + Na2Si2O5 + 2 H+ = H2O + 2 Na+ + 2 SiO2 + log_k 18.1337 + -delta_H -51.7686 kJ/mol +# deltafH -590.36 kcal/mol + -analytic -2.7628e1 1.6865e-2 1.3302e4 4.2356 -1.2828e6 +# Range 0-300 + -Vm 72.57 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 77bar/kna + +Nepheline + NaAlSiO4 + 4 H+ = Al+3 + Na+ + SiO2 + 2 H2O + log_k 13.8006 + -delta_H -135.068 kJ/mol +# deltafH -500.241 kcal/mol + -analytic -2.4856e1 -8.8171e-3 8.5653e3 6.0904 -2.2786e5 +# Range 0-350 + -Vm 54.16 +# Extrapol supcrt92 +# Ref HDN+78 + +Nesquehonite + MgCO3:3H2O + H+ = HCO3- + Mg+2 + 3 H2O + log_k 4.9955 + -delta_H -36.1498 kJ/mol +# deltafH -472.576 kcal/mol + -analytic 1.3771e2 -6.0397e-2 -3.5049e4 -1.8831e1 4.4213e6 +# Range 0-50 + -Vm 74.79 +# Extrapol supcrt92 +# Ref HDN+78 + +NH4Cl + NH4Cl = NH4+ + Cl- + log_k 1.3252 + -analytic -3.078 1.550e-2 0 0 0 -3.451e-6 +# Range 0-30 + -Vm 34.96 +# Extrapol Marion+12 +# Ref Marion+12, WangLi11 match + +NH4-feldspar # Buddingtonite (sometimes with +0.5 H2O, especially at low temp) + NH4AlSi3O8 + 4H+ = NH4+ + Al+3 + 3 SiO2 + 2 H2O + log_k -2.7243 + -analytic -7.434e1 3.080e-1 0 0 0 -2.270e-4 +# Range 25-325 + -Vm 114.78 # Webmineral.com (Hovis04: 109.08-112.23) +# Extrapol N17 +# Ref Wat81 + +NH4HCO3 + NH4HCO3 = NH4+ + HCO3- + log_k -0.0207 + -analytic -1.587e1 9.703e-2 0 0 0 -1.472e-4 +# Range 0-40 + -Vm 50.04 +# Extrapol Marion+12 +# Ref Marion+12 + +NH4-muscovite # Tobelite + NH4Al3Si3O10(OH)2 + 10 H+ = NH4+ + 3 Al+3 + 3 SiO2 + 6 H2O + log_k 6.8109 + -analytical -6.638e1 3.170e-1 0 0 0 -2.386e-4 +# Range 25-325 + -Vm 146.07 # Hovis04 +# Extrapol N17 +# Ref Wat81 + +Ni + Ni + 2 H+ + 0.5 O2 = H2O + Ni+2 + log_k 50.9914 + -delta_H -333.745 kJ/mol +# deltafH 0 kcal/mol + -analytic -5.8308e1 -2.0133e-2 1.8444e4 2.1590e1 2.8781e2 +# Range 0-350 + -Vm 6.588 +# Extrapol supcrt92 +# Ref HDN+78 + +Ni(OH)2 + Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O + log_k 12.7485 + -delta_H -95.6523 kJ/mol +# deltafH -529.998 kJ/mol + -analytic -6.5279e1 -5.9499e-3 7.3471e3 2.2290e1 1.2479e2 +# Range 0-200 + -Vm 22.34 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Ni2SiO4 + Ni2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Ni+2 + log_k 14.3416 + -delta_H -127.629 kJ/mol +# deltafH -341.705 kcal/mol + -analytic -4.0414e1 -1.1194e-2 9.6515e3 1.2026e1 -3.6336e5 +# Range 0-300 + -Vm 42.61 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 74nau/ryz + +NiCl2 + NiCl2 = Ni+2 + 2 Cl- + log_k 8.6113 + -delta_H -82.7969 kJ/mol +# deltafH -305.336 kJ/mol + -analytic -1.2416 -2.3139e-2 2.6529e3 3.1696 4.5052e1 +# Range 0-200 + -Vm 36.70 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +NiCl2:2H2O + NiCl2:2H2O = Ni+2 + 2 Cl- + 2 H2O + log_k 3.9327 + -delta_H -37.6746 kJ/mol +# deltafH -922.135 kJ/mol + -analytic -4.8814e1 -2.2602e-2 2.5951e3 2.0518e1 4.4086e1 +# Range 0-200 + -Vm 64.07 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +NiSO4 + NiSO4 = Ni+2 + SO4-2 + log_k 5.3197 + -delta_H -90.5092 kJ/mol +# deltafH -873.066 kJ/mol + -analytic -1.8878e2 -7.6403e-2 7.9412e3 7.6866e1 1.2397e2 +# Range 0-300 + -Vm 42.05 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +NiSO4:6H2O(alpha) + NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O + log_k -2.0072 + -delta_H 4.37983 kJ/mol +# deltafH -2682.99 kJ/mol + -analytic -1.1937e2 -1.3785e-2 4.1543e3 4.3454e1 7.0587e1 +# Range 0-200 + -Vm 126.6 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Nickelbischofite + NiCl2:6H2O = Ni+2 + 2 Cl- + 6 H2O + log_k 3.1681 + -delta_H 0.064088 kJ/mol +# deltafH -2103.23 kJ/mol + -analytic -1.4340e2 -2.1257e-2 5.1858e3 5.4759e1 8.8112e1 +# Range 0-200 + -Vm 123.15 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Ningyoite + CaUP2O8:2H2O + 2 H+ = Ca+2 + U+4 + 2 H2O + 2 HPO4-2 + log_k -29.7931 + -delta_H -36.4769 kJ/mol +# deltafH -1016.65 kcal/mol + -analytic -1.0274e2 -4.9041e-2 1.7779e3 3.2973e1 3.0227e1 +# Range 0-200 + -Vm 116.77 # Webmineral.com +# Extrapol Constant H approx +# Ref 78lan + +Niter + KNO3 = K+ + NO3- + log_k -0.2061 + -delta_H 35.4794 kJ/mol +# deltafH -494.46 kJ/mol + -analytic -6.5607e1 -2.8165e-2 -4.0131e2 3.0361e1 -6.2425 +# Range 0-300 + -Vm 48.04 # Marion+05 +# Extrapol Cp integration +# Ref RHF79 + +Nontronite-Ca + Ca.175Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O + log_k -11.5822 + -delta_H -38.138 kJ/mol +# deltafH -1166.7 kcal/mol + -analytic 3.697 -4.892e-2 0 0 0 1.489e-5 +# Range 0-300 + -Vm 137.780 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 2.6 log K at 0C, 0.2 log K at 300C + +Nontronite-K + K.35Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.35 Al+3 + 0.35 K+ + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O + log_k -11.8648 + -delta_H -26.5822 kJ/mol +# deltafH -1167.93 kcal/mol + -analytic -1.959 -3.115e-2 0 0 0 1.139e-6 +# Range 0-300 + -Vm 141.913 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 1.1 log K at 0C, 0.5 log K at 300C + +Nontronite-Mg + Mg.175Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.175 Mg+2 + 0.35 Al+3 + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O + log_k -11.6200 + -delta_H -41.1779 kJ/mol +# deltafH -1162.93 kcal/mol + -analytic 2.476 -4.730e-2 0 0 0 1.382e-5 +# Range 0-300 + -Vm 136.815 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol + +Nontronite-Na + Na.35Fe2Al.35Si3.65H2O12 + 7.4 H+ = 0.35 Al+3 + 0.35 Na+ + 2 Fe+3 + 3.65 SiO2 + 4.7 H2O + log_k -11.5263 + -delta_H -31.5687 kJ/mol +# deltafH -1165.8 kcal/mol + -analytic 1.106 -4.045e-2 0 0 0 9.229e-6 +# Range 0-300 + -Vm 139.221 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 1.7 log K at 0C, 0.2 log K at 300C + +Okenite + CaSi2O4(OH)2:H2O + 2 H+ = Ca+2 + 2 SiO2 + 3 H2O + log_k 10.3816 + -delta_H -19.4974 kJ/mol +# deltafH -749.641 kcal/mol + -analytic -7.7353e1 1.5091e-2 1.3023e4 2.1337e1 -1.1831e6 +# Range 0-300 + -Vm 94.77 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +P + P + 1.5 H2O + 1.25 O2 = HPO4-2 + 2 H+ + log_k 132.1032 + -delta_H -848.157 kJ/mol +# deltafH 0 kJ/mol + -analytic -9.2727e1 -6.8342e-2 4.3465e4 4.0156e1 6.7826e2 +# Range 0-300 + -Vm 17.2 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Paragonite + NaAl3Si3O10(OH)2 + 10 H+ = Na+ + 3 Al+3 + 3 SiO2 + 6 H2O + log_k 17.5220 + -delta_H -275.056 kJ/mol +# deltafH -1416.96 kcal/mol + -analytic 3.5507e1 -1.0720e-2 1.3519e4 -2.2283e1 -4.5657e5 +# Range 0-350 + -Vm 132.53 +# Extrapol supcrt92 +# Ref HDN+78, differ by 2.5 log K at 0C, 0.6 log K at 350C, but match Wilson+06 + +Pargasite + NaCa2Al3Mg4Si6O22(OH)2 + 22 H+ = Na+ + 2 Ca+2 + 3 Al+3 + 4 Mg+2 + 6 SiO2 + 12 H2O + log_k 101.9939 + -delta_H -880.205 kJ/mol +# deltafH -3016.62 kcal/mol + -analytic -6.7889e1 -3.7817e-2 5.0493e4 9.2705 -1.0163e6 +# Range 0-350 + -Vm 273.5 +# Extrapol supcrt92 +# Ref HDN+78 + +Periclase + MgO + 2 H+ = H2O + Mg+2 + log_k 21.3354 + -delta_H -150.139 kJ/mol +# deltafH -143.8 kcal/mol + -analytic -8.8465e1 -1.8390e-2 1.0414e4 3.2469e1 1.6253e2 +# Range 0-350 + -Vm 11.248 +# Extrapol supcrt92 +# Ref HDN+78 + +Petalite + LiAlSi4O10 + 4 H+ = Al+3 + Li+ + 2 H2O + 4 SiO2 + log_k -3.8153 + -delta_H -13.1739 kJ/mol +# deltafH -4886.15 kJ/mol + -analytic -6.6355 2.4316e-2 1.5949e4 -1.3341e1 -2.2265e6 +# Range 0-300 + -Vm 128.4 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Phlogopite + KAlMg3Si3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Mg+2 + 3 SiO2 + 6 H2O + log_k 37.4400 + -delta_H -310.503 kJ/mol +# deltafH -1488.07 kcal/mol + -analytic -8.7730e1 -1.7253e-2 2.3748e4 2.4465e1 -8.9045e5 +# Range 0-350 + -Vm 149.66 +# Extrapol supcrt92 +# Ref HDN+78 + +Polydymite + Ni3S4 + 2 H+ = S2-2 + 2 HS- + 3 Ni+2 + log_k -48.9062 +# deltafH -78.014 kcal/mol + -analytic -1.8030e1 -4.6945e-2 -1.1557e4 8.8339 -1.9625e2 +# Range 0-200 + -Vm 64.14 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 78vau/cra + +Portlandite + Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O + log_k 22.5552 + -delta_H -128.686 kJ/mol +# deltafH -986.074 kJ/mol + -analytic -8.3848e1 -1.8373e-2 9.3154e3 3.2584e1 1.4538e2 +# Range 0-300 + -Vm 33.056 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Prehnite + Ca2Al2Si3O10(OH)2 + 10 H+ = 2 Al+3 + 2 Ca+2 + 3 SiO2 + 6 H2O + log_k 32.9305 + -delta_H -311.875 kJ/mol +# deltafH -1481.65 kcal/mol + -analytic -3.5763e1 -2.1396e-2 2.0167e4 6.3554 -7.4967e5 +# Range 0-350 + -Vm 140.33 +# Extrapol supcrt92 +# Ref HDN+78 + +Pseudowollastonite + CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2 + log_k 13.9997 + -delta_H -79.4625 kJ/mol +# deltafH -388.9 kcal/mol + -analytic 2.6691e1 6.3323e-3 5.5723e3 -1.1822e1 -3.6038e5 +# Range 0-300 + -Vm 40.08 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 77bar/kna + +Pyridine + C5H5N + 6.25 O2 = 5 CO2 + 2.5 H2O + 0.5 N2 + log_k 490.7474 + -delta_H -669.9574 kcal/mol + -analytic 1071.04 -2.50773 0 0 0 0.00188 +# Range 0-350 + -Vm 64.4 +# Extrapol supcrt92 +# Ref Hel+98 + +Pyrite + FeS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Fe+2 + 1.75 HS- + log_k -24.6534 + -delta_H 109.535 kJ/mol +# deltafH -41 kcal/mol + -analytic -2.4195e2 -8.7948e-2 -6.2911e2 9.9248e1 -9.7454 +# Range 0-350 + -Vm 23.94 +# Extrapol supcrt92 +# Ref HDN+78 + +Pyrolusite + MnO2 = 0.5 Mn+2 + 0.5 MnO4-2 + log_k -17.6439 + -delta_H 83.3804 kJ/mol +# deltafH -520.031 kJ/mol + -analytic -1.1541e2 -4.1665e-2 -1.8960e3 4.7094e1 -2.9551e1 +# Range 0-300 + -Vm 18.38 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Pyrophyllite + Al2Si4O10(OH)2 + 6 H+ = 2 Al+3 + 4 H2O + 4 SiO2 + log_k 0.4397 + -delta_H -102.161 kJ/mol +# deltafH -1345.31 kcal/mol + -analytic 1.1066e1 1.2707e-2 1.6417e4 -1.9596e1 -1.8791e6 +# Range 0-350 + -Vm 126.6 +# Extrapol supcrt92 +# Ref HDN+78, Wilson+06 match + +Pyrrhotite + FeS + H+ = Fe+2 + HS- + log_k -3.7193 + -delta_H -7.9496 kJ/mol +# deltafH -24 kcal/mol + -analytic -1.5785e2 -5.2258e-2 3.9711e3 6.3195e1 6.2012e1 +# Range 0-350 + -Vm 18.2 +# Extrapol supcrt92 +# Ref HDN+78 + +Quartz + SiO2 = SiO2 + log_k -3.9993 + -delta_H 32.949 kJ/mol +# deltafH -217.65 kcal/mol + -analytic 7.7698e-2 1.0612e-2 3.4651e3 -4.3551 -7.2138e5 +# Range 0-350 + -Vm 22.68 +# Extrapol supcrt92 +# Ref HDN+78 + +Rankinite + Ca3Si2O7 + 6 H+ = 2 SiO2 + 3 Ca+2 + 3 H2O + log_k 51.9078 + -delta_H -302.089 kJ/mol +# deltafH -941.7 kcal/mol + -analytic -9.6393e1 -1.6592e-2 2.4832e4 3.2541e1 -9.4630e5 +# Range 0-300 + -Vm 96.13 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 77bar/kna + +Rhodochrosite + MnCO3 + H+ = HCO3- + Mn+2 + log_k -0.1928 + -delta_H -21.3426 kJ/mol +# deltafH -212.521 kcal/mol + -analytic -1.6195e2 -4.9344e-2 5.0937e3 6.4402e1 7.9531e1 +# Range 0-350 + -Vm 31.075 +# Extrapol supcrt92 +# Ref HDN+78 + +Rhodonite + MnSiO3 + 2 H+ = H2O + Mn+2 + SiO2 + log_k 9.7301 + -delta_H -64.7121 kJ/mol +# deltafH -1319.42 kJ/mol + -analytic 2.0585e1 4.9941e-3 4.5816e3 -9.8212 -3.0658e5 +# Range 0-300 + -Vm 35.87 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Ripidolite + Mg3Fe2Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 2 Fe+2 + 3 Mg+2 + 3 SiO2 + 12 H2O + log_k 60.9638 + -delta_H -572.472 kJ/mol +# deltafH -1947.87 kcal/mol + -analytic 2.122e2 -6.025e-1 0 0 0 4.579e-4 +# Range 0-300 + -Vm 208.614 +# Extrapol supcrt92 +# Ref Catalano13 + +Rutherfordine + UO2CO3 + H+ = HCO3- + UO2+2 + log_k -4.1064 + -delta_H -19.4032 kJ/mol +# deltafH -1689.53 kJ/mol + -analytic -8.8224e1 -3.1434e-2 2.6675e3 3.4161e1 4.1650e1 +# Range 0-300 + -Vm 57.90 # Webmineral.com +# Extrapol Cp integration +# Ref 92gre/fug + +Rutile + TiO2 + 2 H2O = Ti(OH)4 + log_k -9.6452 +# deltafH -226.107 kcal/mol + -Vm 18.82 +# Ref RHF79 + +S + S + H2O = 0.5 O2 + H+ + HS- + log_k -45.0980 + -delta_H 263.663 kJ/mol +# deltafH 0 kJ/mol + -analytic -8.8928e1 -2.8454e-2 -1.1516e4 3.6747e1 -1.7966e2 +# Range 0-300 + -Vm 15.511 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Saleeite + Mg(UO2)2(PO4)2 + 2 H+ = Mg+2 + 2 HPO4-2 + 2 UO2+2 + log_k -19.4575 + -delta_H -110.816 kJ/mol +# deltafH -1189.61 kcal/mol + -analytic -6.0028e1 -4.4391e-2 3.9168e3 1.6428e1 6.6533e1 +# Range 0-200 + -Vm 285.77 # Webmineral.com +# Extrapol Constant H approx +# Ref 78lan + +Sanidine_high + KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 + log_k 0.9239 + -delta_H -35.0284 kJ/mol +# deltafH -946.538 kcal/mol + -analytic -3.4889 1.4495e-2 1.2856e4 -9.8978 -1.6572e6 +# Range 0-350 + -Vm 109.008 +# Extrapol supcrt92 +# Ref HDN+78 + +Saponite-Fe-Ca + Ca.175Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 20.3624 + -analytic 5.992e1 -1.681e-1 0 0 0 1.174e-4 +# Range 0-300 + -Vm 143.506 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Fe-Fe + Fe3.175Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 3.175 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 18.9359 + -analytic 5.762e1 -1.630e-1 0 0 0 1.099e-4 +# Range 0-300 + -Vm 142.672 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Fe-K + K.35Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 K+ + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 18.7937 + -analytic 5.427e1 -1.504e-1 0 0 0 1.037e-4 +# Range 0-300 + -Vm 147.639 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Fe-Mg + Mg.175Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Mg+2 + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 19.5290 + -analytic 5.870e1 -1.665e-1 0 0 0 1.163e-4 +# Range 0-300 + -Vm 142.541 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Fe-Na + Na.35Fe3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Na+ + 0.35 Al+3 + 3 Fe+2 + 3.65 SiO2 + 4.7 H2O + log_k 19.7977 + -analytic 5.733e1 -1.597e-1 0 0 0 1.117e-4 +# Range 0-300 + -Vm 144.947 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Mg-Ca + Ca.175Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Ca+2 + 0.35 Al+3 + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 26.2900 + -delta_H -207.971 kJ/mol +# deltafH -1436.51 kcal/mol + -analytic 8.088e1 -2.233e-1 0 0 0 1.655e-4 +# Range 0-300 + -Vm 141.250 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol match + +Saponite-Mg-Fe + Fe.175Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.175 Fe+2 + 0.35 Al+3 + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 27.6789 + -analytic 7.825e1 -2.180e-1 0 0 0 1.612e-4 +# Range 0-300 + -Vm 140.416 +# Extrapol supcrt92 +# Ref Catalano13 + +Saponite-Mg-K + K.35Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 0.35 K+ + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 26.0075 + -delta_H -196.402 kJ/mol +# deltafH -1437.74 kcal/mol + -analytic 7.522e1 -2.055e-1 0 0 0 1.517e-4 +# Range 0-300 + -Vm 145.383 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 1.7 log K at 0C, 0.7 log K at 300C + +Saponite-Mg-Mg + Mg3.175Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 3.175 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 26.2523 + -delta_H -210.822 kJ/mol +# deltafH -1432.79 kcal/mol + -analytic 7.965e1 -2.217e-1 0 0 0 1.644e-4 +# Range 0-300 + -Vm 140.285 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 2.2 log K at 0C, 0.6 log K at 300C + +Saponite-Mg-Na + Na.35Mg3Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 0.35 Na+ + 3 Mg+2 + 3.65 SiO2 + 4.7 H2O + log_k 26.3459 + -delta_H -201.401 kJ/mol +# deltafH -1435.61 kcal/mol + -analytic 7.829e1 -2.148e-1 0 0 0 1.598e-4 +# Range 0-300 + -Vm 142.691 +# Extrapol supcrt92, Cp integration +# Ref Catalano13, 78wol differ by 2.4 log K at 0C, 0.7 log K at 300C + +Sc + Sc + 3 H+ + 0.75 O2 = Sc+3 + 1.5 H2O + log_k 167.2700 + -delta_H -1033.87 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.6922e1 -2.9150e-2 5.4559e4 2.4189e1 8.5137e2 +# Range 0-300 + -Vm 15.038 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Scacchite + MnCl2 = Mn+2 + 2 Cl- + log_k 8.7785 + -delta_H -73.4546 kJ/mol +# deltafH -481.302 kJ/mol + -analytic -2.3476e2 -8.2437e-2 9.0088e3 9.6128e1 1.4064e2 +# Range 0-300 + -Vm 42.27 # Webmineral.com +# Extrapol Cp integration +# Ref WEP+82 + +Schoepite + UO3:2H2O + 2 H+ = UO2+2 + 3 H2O + log_k 4.8333 + -delta_H -50.415 kJ/mol +# deltafH -1826.1 kJ/mol + -analytic 1.3645e1 1.0884e-2 2.5412e3 -8.3167e0 3.9649e1 +# Range 0-300 + -Vm 66.08 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 92gre/fug + +Sepiolite + Mg4Si6O15(OH)2:6H2O + 8 H+ = 4 Mg+2 + 6 SiO2 + 11 H2O + log_k 30.4439 + -delta_H -157.339 kJ/mol +# deltafH -2418 kcal/mol + -analytic 1.8690e1 4.7544e-2 2.6765e4 -2.5301e1 -2.6498e6 +# Range 0-350 + -Vm 285.6 +# Extrapol supcrt92 +# Ref HDN+78 + +Si + Si + O2 = SiO2 + log_k 148.9059 + -delta_H -865.565 kJ/mol +# deltafH 0 kJ/mol + -analytic -5.7245e2 -7.6302e-2 8.3516e4 2.0045e2 -2.8494e6 +# Range 0-300 + -Vm 12.056 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Sillimanite + Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O + log_k 16.3080 + -delta_H -238.442 kJ/mol +# deltafH -615.099 kcal/mol + -analytic -7.1610e1 -3.2196e-2 1.2493e4 2.2449e1 1.9496e2 +# Range 0-350 + -Vm 49.9 +# Extrapol supcrt92 +# Ref HDN+78 + +SiO2(am) + SiO2 = SiO2 + log_k -2.7136 + -delta_H 20.0539 kJ/mol +# deltafH -214.568 kcal/mol + -analytic 1.2109 7.0767e-3 2.3634e3 -3.4449 -4.8591e5 +# Range 0-325 + -Vm 29 +# Extrapol supcrt92 +# Ref HDN+78 + +Sm + Sm + 2 H+ + 0.5 O2 = H2O + Sm+2 + log_k 133.1614 + -delta_H -783.944 kJ/mol +# deltafH 0 kJ/mol + -analytic -7.1599e1 -2.0083e-2 4.2693e4 2.7291e1 6.6621e2 +# Range 0-300 + -Vm 19.98 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref RHF79 + +Smectite-high-Fe-Mg + Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 + 8 H+ = 0.025 Ca+2 + 0.1 Na+ + 0.2 Fe+3 + 0.2 K+ + 0.5 Fe+2 + 1.15 Mg+2 + 1.25 Al+3 + 3.5 SiO2 + 5 H2O + log_k 17.4200 + -delta_H -199.841 kJ/mol +# deltafH -1351.39 kcal/mol + -analytic -9.6102 1.2551e-3 1.8157e4 -7.9862 -1.3005e6 +# Range 0-300 + -Vm 139.07 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 78wol + +Smectite-low-Fe-Mg + Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 + 7 H+ = 0.02 Ca+2 + 0.15 Na+ + 0.16 Fe+3 + 0.2 K+ + 0.29 Fe+2 + 0.9 Mg+2 + 1.25 Al+3 + 3.75 SiO2 + 4.5 H2O + log_k 11.0405 + -delta_H -144.774 kJ/mol +# deltafH -1352.12 kcal/mol + -analytic -1.7003e1 6.9848e-3 1.8359e4 -6.8896 -1.6637e6 +# Range 0-300 + -Vm 139.39 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 78wol + +Smithsonite + ZnCO3 + H+ = HCO3- + Zn+2 + log_k 0.4633 + -delta_H -30.5348 kJ/mol +# deltafH -194.26 kcal/mol + -analytic -1.6452e2 -5.0231e-2 5.5925e3 6.5139e1 8.7314e1 +# Range 0-350 + -Vm 28.275 +# Extrapol supcrt92 +# Ref HDN+78 + +Sphaerocobaltite + CoCO3 + H+ = Co+2 + HCO3- + log_k -0.2331 + -delta_H -30.7064 kJ/mol +# deltafH -171.459 kcal/mol + -analytic -1.5709e2 -4.8957e-2 5.3158e3 6.2075e1 8.2995e1 +# Range 0-300 + -Vm 28.8 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 84sve + +Sphalerite + ZnS + H+ = HS- + Zn+2 + log_k -11.4400 + -delta_H 35.5222 kJ/mol +# deltafH -49 kcal/mol + -analytic -1.5497e2 -4.8953e-2 1.7850e3 6.1472e1 2.7899e1 +# Range 0-350 + -Vm 23.83 +# Extrapol supcrt92 +# Ref HDN+78 + +Spinel + Al2MgO4 + 8 H+ = Mg+2 + 2 Al+3 + 4 H2O + log_k 37.6295 + -delta_H -398.108 kJ/mol +# deltafH -546.847 kcal/mol + -analytic -3.3895e2 -8.3595e-2 2.9251e4 1.2260e2 4.5654e2 +# Range 0-350 + -Vm 39.71 +# Extrapol supcrt92 +# Ref HDN+78 + +Spinel-Co + Co3O4 + 8 H+ = Co+2 + 2 Co+3 + 4 H2O + log_k -6.4852 + -delta_H -126.415 kJ/mol +# deltafH -891 kJ/mol + -analytic -3.2239e2 -8.0782e-2 1.4635e4 1.1755e2 2.2846e2 +# Range 0-300 + -Vm 39.41 # gfw/density +# Extrapol Cp integration +# Ref WEP+82 + +Spodumene + LiAlSi2O6 + 4 H+ = Al+3 + Li+ + 2 H2O + 2 SiO2 + log_k 6.9972 + -delta_H -89.1817 kJ/mol +# deltafH -3054.75 kJ/mol + -analytic -9.8111 2.1191e-3 9.6920e3 -3.0484 -7.8822e5 +# Range 0-300 + -Vm 58.37 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Stilbite + Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O + 8.72 H+ = 0.006 K+ + 0.136 Na+ + 1.019 Ca+2 + 2.18 Al+3 + 6.82 SiO2 + 11.69 H2O + log_k 1.0545 + -delta_H -83.0019 kJ/mol +# deltafH -11005.7 kJ/mol + -analytic -2.4483e1 3.0987e-2 2.8013e4 -1.5802e1 -3.4491e6 +# Range 0-300 + -Vm 333.50 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 90how/joh + +Strengite + FePO4:2H2O + H+ = Fe+3 + HPO4-2 + 2 H2O + log_k -11.3429 + -delta_H -37.107 kJ/mol +# deltafH -1876.23 kJ/mol + -analytic -2.7752e2 -9.4014e-2 7.6862e3 1.0846e2 1.2002e2 +# Range 0-300 + -Vm 65.10 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +Sylvite + KCl = Cl- + K+ + log_k 0.8459 + -delta_H 17.4347 kJ/mol +# deltafH -104.37 kcal/mol + -analytic -8.1204e1 -3.3074e-2 8.2819e2 3.6014e1 1.2947e1 +# Range 0-350 + -Vm 37.524 +# Extrapol supcrt92 +# Ref HDN+78 + +Talc + Mg3Si4O10(OH)2 + 6 H+ = 3 Mg+2 + 4 H2O + 4 SiO2 + log_k 21.1383 + -delta_H -148.737 kJ/mol +# deltafH -1410.92 kcal/mol + -analytic 1.1164e1 2.4724e-2 1.9810e4 -1.7568e1 -1.8241e6 +# Range 0-350 + -Vm 136.25 +# Extrapol supcrt92 +# Ref HDN+78, Wilson+06 match + +Tarapacaite + K2CrO4 = CrO4-2 + 2 K+ + log_k -0.4037 + -delta_H 17.8238 kJ/mol +# deltafH -335.4 kcal/mol + -analytic 2.7953e1 -1.0863e-2 -2.7589e3 -6.4154e0 -4.6859e1 +# Range 0-200 + -Vm 70.87 # Webmineral.com +# Extrapol Constant H approx +# Ref 76del/hal + +Tenorite + CuO + 2 H+ = Cu+2 + H2O + log_k 7.6560 + -delta_H -64.5047 kJ/mol +# deltafH -37.2 kcal/mol + -analytic -8.9899e1 -1.8886e-2 6.0346e3 3.3517e1 9.4191e1 +# Range 0-350 + -Vm 12.22 +# Extrapol supcrt92 +# Ref HDN+78 + +Tephroite + Mn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mn+2 + log_k 23.0781 + -delta_H -160.1 kJ/mol +# deltafH -1730.47 kJ/mol + -analytic -3.2440e1 -1.1023e-2 8.8910e3 1.1691e1 1.3875e2 +# Range 0-300 + -Vm 47.52 # Webmineral.com +# Extrapol Cp integration +# Ref WEP+82 + +Th + Th + 4 H+ + O2 = Th+4 + 2 H2O + log_k 209.6028 + -delta_H -1328.56 kJ/mol +# deltafH 0 kJ/mol + -analytic -2.8256e1 -1.1963e-2 6.8870e4 4.2068e0 1.0747e3 +# Range 0-300 + -Vm 19.83 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Th(NO3)4:5H2O + Th(NO3)4:5H2O = Th+4 + 4 NO3- + 5 H2O + log_k 1.7789 + -delta_H -18.1066 kJ/mol +# deltafH -3007.35 kJ/mol + -analytic -1.2480e2 -2.0405e-2 5.1601e3 4.6613e1 8.7669e1 +# Range 0-200 + -Vm 203.62 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Th(SO4)2 + Th(SO4)2 = Th+4 + 2 SO4-2 + log_k -20.3006 + -delta_H -46.1064 kJ/mol +# deltafH -2542.12 kJ/mol + -analytic -8.4525 -3.5442e-2 0 0 -1.1540e5 +# Range 0-200 + -Vm 100.39 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Th2S3 + Th2S3 + 5 H+ + 0.5 O2 = H2O + 2 Th+4 + 3 HS- + log_k 95.2290 + -delta_H -783.243 kJ/mol +# deltafH -1082.89 kJ/mol + -analytic -3.2969e2 -1.1090e-1 4.6877e4 1.2152e2 7.3157e2 +# Range 0-300 + -Vm 71.19 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Th7S12 + Th7S12 + 16 H+ + O2 = 2 H2O + 7 Th+4 + 12 HS- + log_k 204.0740 + -delta_H -1999.4 kJ/mol +# deltafH -4136.58 kJ/mol + -analytic -2.1309e2 -1.4149e-1 9.8550e4 5.2042e1 1.6736e3 +# Range 0-200 + -Vm 248.02 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +ThCl4 + ThCl4 = Th+4 + 4 Cl- + log_k 23.8491 + -delta_H -251.094 kJ/mol +# deltafH -283.519 kcal/mol + -analytic -5.9340 -4.1640e-2 9.8623e3 3.6804 1.6748e2 +# Range 0-200 + -Vm 81.45 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 80lan/her + +ThS2 + ThS2 + 2 H+ = Th+4 + 2 HS- + log_k 10.7872 + -delta_H -175.369 kJ/mol +# deltafH -625.867 kJ/mol + -analytic -3.7691e1 -2.3714e-2 8.4673e3 1.0970e1 1.4380e2 +# Range 0-200 + -Vm 40.57 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref WEP+82 + +Thenardite + Na2SO4 = SO4-2 + 2 Na+ + log_k -0.3091 + -delta_H -2.33394 kJ/mol +# deltafH -1387.87 kJ/mol + -analytic -2.1202e2 -7.1613e-2 5.1083e3 8.7244e1 7.9773e1 +# Range 0-300 + -Vm 53.33 # Marion+05 +# Extrapol Cp integration +# Ref RHF79 + +Thermonatrite + Na2CO3:H2O + H+ = H2O + HCO3- + 2 Na+ + log_k 10.9623 + -delta_H -27.5869 kJ/mol +# deltafH -1428.78 kJ/mol + -analytic -1.4030e2 -3.5263e-2 5.7840e3 5.7528e1 9.0295e1 +# Range 0-300 + -Vm 54.92 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Thorianite + ThO2 + 4 H+ = Th+4 + 2 H2O + log_k 1.8624 + -delta_H -114.296 kJ/mol +# deltafH -1226.4 kJ/mol + -analytic -1.4249e1 -2.4645e-3 4.3110e3 -1.6605e-2 2.1598e5 +# Range 0-300 + -Vm 26.373 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Ti + Ti + 2 H2O + O2 = Ti(OH)4 + log_k 149.2978 +# deltafH 0 kJ/mol + -Vm 10.631 # thermo.com.V8.R6+.tdat +# Ref CWM89 + +Ti2O3 + Ti2O3 + 4 H2O + 0.5 O2 = 2 Ti(OH)4 + log_k 42.9866 +# deltafH -1520.78 kJ/mol + -Vm 32.02 # gfw/density +# Ref WEP+82 + +Ti3O5 + Ti3O5 + 6 H2O + 0.5 O2 = 3 Ti(OH)4 + log_k 34.6557 +# deltafH -2459.24 kJ/mol + -Vm 48.93 # gfw/density +# Ref WEP+82 + +TiB2 + TiB2 + 5 H2O + 2.5 O2 = Ti(OH)4 + 2 B(OH)3 + log_k 312.4194 +# deltafH -323.883 kJ/mol + -Vm 15.37 # gfw/density +# Ref WEP+82 + +TiC + TiC + 3 H2O + 2 O2 = H+ + HCO3- + Ti(OH)4 + log_k 181.8139 +# deltafH -184.346 kJ/mol + -Vm 12.15 # gfw/density +# Ref WEP+82 + +TiCl2 + TiCl2 + 3 H2O + 0.5 O2 = Ti(OH)4 + 2 Cl- + 2 H+ + log_k 70.9386 +# deltafH -514.012 kJ/mol + -Vm 37.95 # gfw/density +# Ref WEP+82 + +TiCl3 + TiCl3 + 3.5 H2O + 0.25 O2 = Ti(OH)4 + 3 Cl- + 3 H+ + log_k 39.3099 +# deltafH -720.775 kJ/mol + -Vm 58.42 # gfw/density +# Ref WEP+82 + +TiN + TiN + 3.5 H2O + 0.25 O2 = NH3 + Ti(OH)4 + log_k 35.2344 +# deltafH -338.304 kJ/mol + -Vm 11.46 # gfw/density +# Ref WEP+82 + +Titanite + CaTiSiO5 + 2 H+ + H2O = Ca+2 + SiO2 + Ti(OH)4 + log_k 719.5839 +# deltafH 0 kcal/mol + -Vm 55.65 +# Ref RHF79 + +Tobermorite-11A + Ca5Si6H11O22.5 + 10 H+ = 5 Ca+2 + 6 SiO2 + 10.5 H2O + log_k 65.6121 + -delta_H -286.861 kJ/mol +# deltafH -2556.42 kcal/mol + -analytic 7.9123e1 3.9150e-2 2.9429e4 -3.9191e1 -2.4122e6 +# Range 0-300 + -Vm 286.81 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 82sar/bar + +Tremolite + Ca2Mg5Si8O22(OH)2 + 14 H+ = 2 Ca+2 + 5 Mg+2 + 8 H2O + 8 SiO2 + log_k 61.2367 + -delta_H -406.404 kJ/mol +# deltafH -2944.04 kcal/mol + -analytic 8.5291e1 4.6337e-2 3.9465e4 -5.4414e1 -3.1913e6 +# Range 0-350 + -Vm 272.92 +# Extrapol supcrt92 +# Ref HDN+78 + +Trevorite + NiFe2O4 + 8 H+ = Ni+2 + 2 Fe+3 + 4 H2O + log_k 9.7876 + -delta_H -215.338 kJ/mol +# deltafH -1081.15 kJ/mol + -analytic -1.4322e2 -2.9429e-2 1.4518e4 4.5698e1 2.4658e2 +# Range 0-200 + -Vm 44.89 # Webmineral.com +# Extrapol Constant H approx +# Ref RHF79 + +Tridymite + SiO2 = SiO2 + log_k -3.8278 + -delta_H 31.3664 kJ/mol +# deltafH -909.065 kJ/mol + -analytic 3.1594e2 6.9315e-2 -1.1358e4 -1.2219e2 -1.9299e2 +# Range 0-200 + -Vm 26.12 # Webmineral.com +# Extrapol Constant H approx +# Ref WEP+82 + +Troilite + FeS + H+ = Fe+2 + HS- + log_k -3.8184 + -delta_H -7.3296 kJ/mol +# deltafH -101.036 kJ/mol + -analytic -1.6146e2 -5.3170e-2 4.0461e3 6.4620e1 6.3183e1 +# Range 0-300 + -Vm 19.07 # Webmineral.com +# Extrapol Cp integration +# Ref RHF79 + +U + U + 2 H+ + 1.5 O2 = H2O + UO2+2 + log_k 212.7800 + -delta_H -1286.64 kJ/mol +# deltafH 0 kJ/mol + -analytic -2.4912e2 -4.7104e-2 8.1115e4 8.7008e1 -1.0158e6 +# Range 0-300 + -Vm 12.49 # Webelements.com +# Extrapol Cp integration +# Ref CWM89 + +U2O2Cl5 + U2O2Cl5 = U+4 + UO2+ + 5 Cl- + log_k 19.2752 + -delta_H -254.325 kJ/mol +# deltafH -2197.4 kJ/mol + -analytic -4.3945e2 -1.6239e-1 2.1694e4 1.7551e2 3.3865e2 +# Range 0-300 + -Vm 142.48 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +U3S5 + U3S5 + 5 H+ = U+4 + 2 U+3 + 5 HS- + log_k -0.3680 + -delta_H -218.942 kJ/mol +# deltafH -1431 kJ/mol + -analytic -1.1011e2 -6.7959e-2 1.0369e4 3.8481e1 1.7611e2 +# Range 0-200 + -Vm 106.12 # gfw/density +# Extrapol Constant H approx +# Ref 92gre/fug + +UC + UC + 2 H+ + 1.75 O2 = 0.5 H2O + HCO3- + U+3 + log_k 194.8241 + -delta_H -1202.82 kJ/mol +# deltafH -97.9 kJ/mol + -analytic -4.6329e1 -4.4600e-2 6.1417e4 1.9566e1 9.5836e2 +# Range 0-300 + -Vm 18.34 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UCl3 + UCl3 = U+3 + 3 Cl- + log_k 13.0062 + -delta_H -126.639 kJ/mol +# deltafH -863.7 kJ/mol + -analytic -2.6388e2 -1.0241e-1 1.1629e4 1.0846e2 1.8155e2 +# Range 0-300 + -Vm 62.62 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UCl4 + UCl4 = U+4 + 4 Cl- + log_k 21.9769 + -delta_H -240.719 kJ/mol +# deltafH -1018.8 kJ/mol + -analytic -3.6881e2 -1.3618e-1 1.9685e4 1.4763e2 3.0727e2 +# Range 0-300 + -Vm 78.00 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UCl6 + UCl6 + 2 H2O = UO2+2 + 4 H+ + 6 Cl- + log_k 57.5888 + -delta_H -383.301 kJ/mol +# deltafH -1066.5 kJ/mol + -analytic -4.5589e2 -1.9203e-1 2.8029e4 1.9262e2 4.3750e2 +# Range 0-300 + -Vm 125.21 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UH3(beta) + UH3 + 3 H+ + 1.5 O2 = U+3 + 3 H2O + log_k 199.7683 + -delta_H -1201.43 kJ/mol +# deltafH -126.98 kJ/mol + -analytic 5.2870e1 4.2151e-3 6.0167e4 -2.2701e1 1.0217e3 +# Range 0-200 + -Vm 22.01 # gfw/density +# Extrapol Constant H approx +# Ref 92gre/fug + +UN + UN + 3 H+ = NH3 + U+3 + log_k 41.7130 + -delta_H -280.437 kJ/mol +# deltafH -290 kJ/mol + -analytic -1.6393e2 -1.1679e-3 2.8845e3 6.5637e1 3.0122e6 +# Range 0-300 + -Vm 45.85 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UO2(NO3)2 + UO2(NO3)2 = UO2+2 + 2 NO3- + log_k 11.9598 + -delta_H -81.6219 kJ/mol +# deltafH -1351 kJ/mol + -analytic -1.2216e1 -1.1261e-2 3.9895e3 5.7166 6.7751e1 +# Range 0-200 + -Vm 140.23 # gfw/density +# Extrapol Constant H approx +# Ref 92gre/fug + +UO2(NO3)2:6H2O + UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 H2O + log_k 2.3189 + -delta_H 19.8482 kJ/mol +# deltafH -3167.5 kJ/mol + -analytic -1.4019e2 -4.3682e-2 2.7842e3 5.9070e1 4.3486e1 +# Range 0-300 + -Vm 178.88 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 92gre/fug + +UO2(OH)2(beta) + UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O + log_k 4.9457 + -delta_H -56.8767 kJ/mol +# deltafH -1533.8 kJ/mol + -analytic -1.7478e1 -1.6806e-3 3.4226e3 4.6260 5.3412e1 +# Range 0-300 + -Vm 51.31 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref 92gre/fug + +UO2SO4 + UO2SO4 = SO4-2 + UO2+2 + log_k 1.9681 + -delta_H -83.4616 kJ/mol +# deltafH -1845.14 kJ/mol + -analytic -1.5677e2 -6.5310e-2 6.7411e3 6.2867e1 1.0523e2 +# Range 0-300 + -Vm 111.61 # gfw/density +# Extrapol Cp integration +# Ref 92gre/fug + +UO2SO4:3H2O + UO2SO4:3H2O = SO4-2 + UO2+2 + 3 H2O + log_k -1.4028 + -delta_H -34.6176 kJ/mol +# deltafH -2751.5 kJ/mol + -analytic -5.0134e1 -1.0321e-2 3.0505e3 1.6799e1 5.1818e1 +# Range 0-200 + -Vm 108.34 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 92gre/fug + +UO3(beta) + UO3 + 2 H+ = H2O + UO2+2 + log_k 8.3095 + -delta_H -84.5383 kJ/mol +# deltafH -1220.3 kJ/mol + -analytic -1.2298e1 -1.7800e-3 4.5621e3 2.3593 7.1191e1 +# Range 0-300 + -Vm 34.46 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 92gre/fug + +Uraninite + UO2 + 4 H+ = U+4 + 2 H2O + log_k -4.8372 + -delta_H -77.8767 kJ/mol +# deltafH -1085 kJ/mol + -analytic -7.5776e1 -1.0558e-2 5.9677e3 2.1853e1 9.3142e1 +# Range 0-325 + -Vm 24.638 +# Extrapol Cp integration +# Ref CWM89, SSB97 match + +Vaesite + NiS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Ni+2 + 1.75 HS- + log_k -26.7622 + -delta_H 110.443 kJ/mol +# deltafH -32.067 kcal/mol + -analytic 1.6172e1 -2.2673e-2 -8.2514e3 -3.4392 -1.4013e2 +# Range 0-200 + -Vm 27.697 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 78vau/cra + +Wollastonite + CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2 + log_k 13.7605 + -delta_H -76.5756 kJ/mol +# deltafH -389.59 kcal/mol + -analytic 3.0931e1 6.7466e-3 5.1749e3 -1.3209e1 -3.4579e5 +# Range 0-350 + -Vm 39.93 +# Extrapol supcrt92 +# Ref HDN+78 + +Wurtzite + ZnS + H+ = HS- + Zn+2 + log_k -9.1406 + -delta_H 22.3426 kJ/mol +# deltafH -45.85 kcal/mol + -analytic -1.5446e2 -4.8874e-2 2.4551e3 6.1278e1 3.8355e1 +# Range 0-350 + -Vm 23.846 +# Extrapol supcrt92 +# Ref HDN+78 + +Wustite + Fe.947O + 2 H+ = 0.106 Fe+3 + 0.841 Fe+2 + H2O + log_k 12.4113 + -delta_H -102.417 kJ/mol +# deltafH -266.265 kJ/mol + -analytic -7.6919e1 -1.8433e-2 7.3823e3 2.8312e1 1.1522e2 +# Range 0-300 + -Vm 12.04 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref WEP+82 + +Xonotlite + Ca6Si6O17(OH)2 + 12 H+ = 6 Ca+2 + 6 SiO2 + 7 H2O + log_k 91.8267 + -delta_H -495.457 kJ/mol +# deltafH -2397.25 kcal/mol + -analytic 1.6080e3 3.7309e-1 -2.2548e4 -6.2716e2 -3.8346e2 +# Range 0-200 + -Vm 264.81 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 82sar/bar + +Zincite + ZnO + 2 H+ = H2O + Zn+2 + log_k 11.2087 + -delta_H -88.7638 kJ/mol +# deltafH -350.46 kJ/mol + -analytic -8.6681e1 -1.9324e-2 7.1034e3 3.2256e1 1.1087e2 +# Range 0-350 + -Vm 14.338 +# Extrapol supcrt92, Cp integration +# Ref SSW+97, CWM89 match + +Zn + Zn + 2 H+ + 0.5 O2 = H2O + Zn+2 + log_k 68.8035 + -delta_H -433.157 kJ/mol +# deltafH 0 kJ/mol + -analytic -6.4131e1 -2.0009e-2 2.3921e4 2.3702e1 3.7329e2 +# Range 0-300 + -Vm 9.162 # thermo.com.V8.R6+.tdat +# Extrapol Cp integration +# Ref CWM89 + +Zn(NO3)2:6H2O + Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O + log_k 3.4102 + -delta_H 24.7577 kJ/mol +# deltafH -2306.8 kJ/mol + -analytic -1.7152e2 -1.6875e-2 5.6291e3 6.5094e1 9.5649e1 +# Range 0-200 + -Vm 144.06 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +Zn(OH)2(beta) + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.9341 + -delta_H -83.2111 kJ/mol +# deltafH -641.851 kJ/mol + -analytic -7.7810e1 -7.8548e-3 7.1994e3 2.7455e1 1.2228e2 +# Range 0-200 + -Vm 32.60 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +Zn(OH)2(epsilon) + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.6625 + -delta_H -81.7811 kJ/mol +# deltafH -643.281 kJ/mol + -analytic -7.7938e1 -7.8767e-3 7.1282e3 2.7496e1 1.2107e2 +# Range 0-200 + -Vm 32.60 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +Zn2SiO4 + Zn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Zn+2 + log_k 13.8695 + -delta_H -119.399 kJ/mol +# deltafH -1636.75 kJ/mol + -analytic 2.0970e2 5.3663e-2 -1.2724e2 -8.5445e1 -2.2336 +# Range 0-200 + -Vm 55.03 # Webmineral.com +# Extrapol Constant H approx +# Ref WEP+82 + +ZnCl2 + ZnCl2 = Zn+2 + 2 Cl- + log_k 7.0880 + -delta_H -72.4548 kJ/mol +# deltafH -415.09 kJ/mol + -analytic -1.6157e1 -2.5405e-2 2.6505e3 8.8584 4.5015e1 +# Range 0-200 + -Vm 46.84 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +ZnCr2O4 + ZnCr2O4 + 8 H+ = Zn+2 + 2 Cr+3 + 4 H2O + log_k 7.9161 + -delta_H -221.953 kJ/mol +# deltafH -370.88 kcal/mol + -analytic -1.7603e2 -1.0217e-2 1.7414e4 5.1966e1 2.9577e2 +# Range 0-200 + -Vm 44.03 # thermo.com.V8.R6+.tdat +# Extrapol Constant H approx +# Ref 76del/hal + +ZnSO4 + ZnSO4 = SO4-2 + Zn+2 + log_k 3.5452 + -delta_H -80.132 kJ/mol +# deltafH -982.855 kJ/mol + -analytic 6.9905 -1.8046e-2 2.2566e3 -2.2819 3.8318e1 +# Range 0-200 + -Vm 45.61 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +ZnSO4:6H2O + ZnSO4:6H2O = SO4-2 + Zn+2 + 6 H2O + log_k -1.6846 + -delta_H -0.412008 kJ/mol +# deltafH -2777.61 kJ/mol + -analytic -1.4506e2 -1.8736e-2 5.2179e3 5.3121e1 8.8657e1 +# Range 0-200 + -Vm 130.08 # gfw/density +# Extrapol Constant H approx +# Ref WEP+82 + +Zoisite + Ca2Al3(SiO4)3OH + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O + log_k 43.3017 + -delta_H -458.131 kJ/mol +# deltafH -1643.69 kcal/mol + -analytic 2.5321 -3.5886e-2 1.9902e4 -6.2443 3.1055e2 +# Range 0-350 + -Vm 135.9 +# Extrapol supcrt92 +# Ref HDN+78 differ by 2.5 log K at 0C, 0.6 log K at 350C + +#--------------------------- +# carbfix.dat additions and changes +#--------------------------- + +Ankerite + CaFe(CO3)2 = Ca+2 + Fe+2 + 2 CO3-2 + log_k -20.8732 # HP11 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic 6743.140988642074 2.3089611210263445 -252723.63251182728 -2681.493160205648 9.661065201605685e6 -0.0008807525923414785 # HP11 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 66.060 # HP11 + +Dolomite + CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + log_k -17.5755 # carbfix.dat + -analytic 29.3854 -0.08464 -6474.23 0 0 0 # carbfix.dat + -Vm 64.365 # core10.dat + +Siderite #M 115.856 + FeCO3 = Fe+2 + CO3-2 + log_k -11.0441 # carbfix.dat + -analytic 349.4317054926304 0.03628114046578195 -13573.811090861998 -131.65143185871804 0 0 # carbfix.dat + -Vm 29.378 # core10.dat + +Vaterite + CaCO3 = Ca+2 + CO3-2 + log_k -7.913 # PB82 + -analytic -172.1295 -0.077993 3074.688 71.595 # PB82 + -Vm 37.628 # Webmineral + +Chamosite + Fe5Al2Si3O10(OH)8 + 16 H+ = 3 SiO2 + 2 Al+3 + 5 Fe+2 + 12 H2O + log_k 51.0989 # Wilson+06 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2261.8191086219654 -0.05624157931775312 177907.89284663578 751.8600225754568 -1.0016051707895715e7 -0.00016619114943726155 # Wilson+06 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 213.42 # Wilson+06 + +Ferroactinolite + Ca2Fe5Si8O24H2 + 14 H+ = 8 H2O + 2 Ca++ + 5 Fe++ + 8 SiO2 + log_k 53.8577 # HP11 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -6166.998542330102 -1.037219798091501 365861.8176639852 2233.6116457595454 -2.0884200268246245e7 0.00012380655710718727 # HP11 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 284.20 # HP11 + +Analcime + Na0.96Al0.96Si2.04O6:1H2O + 3.84 H+ = 0.96 Al+3 + 2.04 SiO2 + 0.96 Na+ + 2.92 H2O + log_k 6.46778 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -1607.397164637225 -0.20244882417823173 100724.95781836317 567.7196058320366 -6.033769323248515e6 -5.813879879598253e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 97.43 # Neu00 + +Chabazite-Ca + CaAl2Si4O12:6H2O + 8 H+ = 2 Al+3 + Ca+2 + 4 SiO2 + 10 H2O + log_k 14.7771 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -3008.8025156663593 -0.3755910460310381 188997.49544842725 1062.7947084349842 -1.1188005391588064e7 -0.00002583123991650134 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 247.45 # Neu00 + +Chabazite-Na + Na2Al2Si4O12:6H2O + 8 H+ = 2 Al+3 + 2 Na+ + 4 SiO2 + 10 H2O + log_k 16.9077 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -3186.8278093507747 -0.418380143168157 196138.93487499916 1132.2901846509246 -1.157949755113691e7 -0.000010048464434853268 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 247.45 # Neu00 + +Clinoptilolite-Ca + Ca1.5Al3Si15O36:12H2O + 12 H+ = 3 Al+3 + 1.5 Ca+2 + 15 SiO2 + 18 H2O + log_k -6.46186 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -9671.715446207168 -1.2994995558734899 586051.6056233725 3435.4387233980556 -3.6938991496076465e7 0.000020765835897886403 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 628.14 # Neu00 + +Clinoptilolite-Na + Na3Al3Si15O36:10H2O + 12 H+ = 3 Al+3 + 3 Na+ + 15 SiO2 + 16 H2O + log_k -9.10501 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -9935.986589349232 -1.3651421045919674 595717.5272789554 3537.941435564227 -3.7574827008609205e7 0.00004659640445273473 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 628.14 # Neu00 + +Heulandite-Ca + CaAl2Si7O18:6H2O + 8 H+ = 2 Al+3 + Ca+2 + 7 SiO2 + 10 H2O + log_k 3.436 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -4716.20373811867 -0.6097204104617631 290361.2230601926 1669.4918855360143 -1.8033731828280084e7 -7.066268784616783e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 319.27 # Neu00 + +Heulandite-Na + Na2Al2Si7O18:5H2O + 8 H+ = 2 Al+3 + 2 Na+ + 7 SiO2 + 9 H2O + log_k 6.5703 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -4893.663438946976 -0.6527198597381667 298513.6715970333 1737.9764230580004 -1.846214573574453e7 9.017353510490205e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 314.27 # Neu00 + +Laumontite + CaAl2Si4O12:4.5H2O + 8 H+ = 2 Al+3 + 4 SiO2 + 1 Ca+2 + 8.5 H2O + log_k 14.7774 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2953.1864248185643 -0.3460678860757567 189179.5402824526 1037.3497867115404 -1.133807260140713e7 -0.000030091905800782725 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 209.68 # Neu00 + +Leonhardite + CaAl2Si4O12:3.5H2O + 8 H+ = 2 Al+3 + 4 SiO2 + 1 Ca+2 + 7.5 H2O + log_k 14.8743 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2952.1293972721705 -0.34742048679718 189640.4641323959 1036.5589592559031 -1.1353314773495251e7 -0.00002980389895752243 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 204.6 # Neu00 + +Mesolite + Ca0.667Na0.666Al2Si3O10:2.667H2O + 8 H+ = 2 Al+3 + 0.667 Ca+2 + 3 SiO2 + 0.666Na+ + 6.667 H2O + log_k 17.4218 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2514.705149002807 -0.29384113565312087 161655.70641411358 883.4921843216846 -9.406741691291668e6 -0.00003131384483046101 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 171.60 # Neu00 + +Mordenite-Ca + Ca0.5AlSi5O12:4H2O + 4 H+ = 1 Al+3 + 0.5 Ca+2 + 5 SiO2 + 6 H2O + log_k -7.0717 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -3209.8424385413937 -0.42341047224966527 194516.0226403748 1137.819893904924 -1.2397691837671977e7 6.8216657981027104e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 208.74 # Neu00 + +Mordenite-Na + NaAlSi5O12:3H2O + 4 H+ = 1 Al+3 + 1 Na+ + 5 SiO2 + 5 H2O + log_k -1.64368 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -3304.0194429277494 -0.44813101451196 199814.8259786772 1174.547352199426 -1.2617592209620891e7 0.00001579003538196579 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 208.74 # Neu00 + +Natrolite + Na2Al2Si3O10:2H2O + 8 H+ = 2 Al+3 + 3 SiO2 + 2 Na+ + 6 H2O + log_k 19.1579 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2597.197018319145 -0.31602003400891093 165224.20445157515 915.9259126075954 -9.615658410718244e6 -0.000020437594207700833 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 169.22 # Neu00 + +Scolecite + CaAl2Si3O10:3H2O + 8 H+ = 2 Al+3 + Ca+2 + 3 SiO2 + 7 H2O + log_k 16.5484 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -2472.9848254242747 -0.282577973571597 159852.11641836836 867.0866007988283 -9.301702517122421e6 -0.00003682208544087395 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 172.29 # Neu00 + +Stilbite-Ca + CaAl2Si7O18:7H2O + 8 H+ = 2 Al+3 + Ca+2 + 7 SiO2 + 11 H2O + log_k 3.25107 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -4700.580605084462 -0.6041316785312421 289527.09790938033 1663.141867840657 -1.795058537490787e7 -5.933631409739997e-6 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 333.48 # Neu00 + +Thomsonite + Ca2NaAl5Si5O20:6H2O + 20 H+ = 5 Al+3 + 2 Ca+2 + 5 SiO2 + Na+ + 16 H2O + log_k 53.2914 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -4574.622243877597 -0.4696926814639755 308149.84600719286 1591.2127911035302 -1.7223826926743384e7 -0.00010328397531931611 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 338.10 # Neu00 + +Wairakite + CaAl2Si4O12:2H2O + 8 H+ = 2 Al+3 + 4 SiO2 + 1 Ca+2 + 6 H2O + log_k 18.7266 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -3019.9452775460704 -0.35597487369231395 196047.2234609314 1059.0051267650902 -1.159849076955757e7 -0.000030402580312874294 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 190.35 # Neu00 + +Yugawaralite + CaAl2Si6O16:4H2O + 8 H+ = 2 Al+3 + 6 SiO2 + 1 Ca+2 + 8 H2O + log_k 7.98228 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -analytic -4107.23434950416 -0.5135363017836825 257073.67049534645 1449.0996243850718 -1.5841096694718203e7 -0.000015762141005939227 # Neu00 + CHNOSZ/OBIGT/SUPCRTBL - D08,Z+16 + -Vm 265.79 # Neu00 + +#---------- +# 15 gases +#---------- + +C2H4(g) + C2H4 = C2H4 + log_k -2.323631 + -delta_H -3.930 kcal/mol + -analytic -14.5616 0.0176 2192.2 0 0 -3.8657e-6 +# Range 0-350 + -T_c 283 # K + -P_c 50.53 + -Omega 0.085 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref Sho93 + +C2H6(g) + C2H6 = C2H6 + log_k -2.93276 + -delta_H -4.509 kcal/mol + -analytic -23.1154 0.0354 3289.1 0 0 -1.5637e-5 +# Range 0-350 + -T_c 305 # K + -P_c 48.16 + -Omega 0.100 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref HOK+98 + +C3H8(g) + C3H8 = C3H8 + log_k -2.876 + -analytic 1.885 -2.55e-2 0 0 0 3.20e-5 # Not the best +# Range 0-350 + -T_c 369.522 # K + -P_c 42.4924 + -Omega 0.152 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref HOK+98 + +CH4(g) + CH4 = CH4 + log_k -2.8502 + -delta_H -13.0959 kJ/mol +# deltafH -17.88 kcal/mol + -analytic -24.027 4.7146e-3 372.27 6.4264 2.3362e5 +# Range 0-350 + -T_c 190.6 # K + -P_c 45.40 + -Omega 0.008 # phreeqc.dat +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +CO(g) + CO = CO + log_k -3.0068 + -delta_H -10.4349 kJ/mol +# deltafH -26.416 kcal/mol + -analytic -8.0849 9.2114e-3 0 0 2.0813e5 +# Range 0-350 + -T_c 133 # K + -P_c 34.54 + -Omega 0.049 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref Sho93 + +CO2(g) + CO2 + H2O = H+ + HCO3- + log_k -7.8136 + -delta_H -10.5855 kJ/mol +# deltafH -94.051 kcal/mol + -analytic -8.5938e1 -3.0431e-2 2.0702e3 3.2427e1 3.2328e1 +# Range 0-350 + -T_c 304.25 # K + -P_c 72.83 # atm, 7.38 MPa, http://webbook.nist.gov/cgi/cbook.cgi?ID=C124389&Units=SI&Mask=4#Thermo-Phase + -Omega 0.225 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +H2(g) + H2 = H2 + log_k -3.1050 + -delta_H -4.184 kJ/mol +# deltafH 0 kcal/mol + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 +# Range 0-350 + -T_c 33.2 # K + -P_c 12.80 + -Omega 0.225 # phreeqc.dat +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +H2O(g) # HP98 + H2O = 1.000 H2O + -log_k 1.5108 + -analytic -1.4782e1 1.0752e-3 2.7519e3 2.7548 4.2945e1 + -T_c 647.3 + -P_c 220.9 + -Omega 0.344 + +H2S(g) + H2S = H+ + HS- + log_k -7.9759 + -delta_H 4.5229 kJ/mol +# deltafH -4.931 kcal/mol + -analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56 +# Range 0-350 + -T_c 373.2 # K + -P_c 88.20 + -Omega 0.1 +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +N2(g) + N2 = N2 + log_k -3.1864 + -delta_H -10.4391 kJ/mol +# deltafH 0 kcal/mol + -analytic -58.453 1.818e-3 3199 17.909 -27460 # phreeqc.dat +# Range 0-350 + -T_c 126.2 # K + -P_c 33.50 + -Omega 0.039 +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +NH3(g) + NH3 = NH3 + log_k 1.7966 + -delta_H -35.2251 kJ/mol +# deltafH -11.021 kcal/mol + -analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192 +# Range 0-350 + -T_c 405.6 # K + -P_c 111.3 + -Omega 0.25 +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +NO(g) + NO + 0.5 H2O + 0.25 O2 = H+ + NO2- + log_k 0.7554 + -delta_H -48.8884 kJ/mol +# deltafH 90.241 kJ/mol + -analytic 8.2147 -1.2708e-1 -6.0593e3 2.0504e1 -9.4551e1 +# Range 0-300 + -T_c 180 # K + -P_c 64.64 + -Omega 0.607 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92, Cp integration +# Ref AS01, WEP+82 differ by 0.2 log K at 0C, 17 log K at 350C !! flag + +NO2(g) + NO2 + 0.5 H2O + 0.25 O2 = H+ + NO3- + log_k 8.3673 + -delta_H -94.0124 kJ/mol +# deltafH 33.154 kJ/mol + -analytic 9.4389e1 -2.7511e-1 -1.6783e4 2.1127e1 -2.6191e2 +# Range 0-300 + -T_c 431 # K + -P_c 99.67 + -Omega 0 # Not found +# Extrapol Cp integration +# Ref WEP+82 + +O2(g) + O2 = O2 + log_k -2.8983 + -delta_H -12.1336 kJ/mol +# deltafH 0 kcal/mol + -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 +# Range 0-300 + -T_c 154.6 # K phreeqc.dat + -P_c 49.80 # phreeqc.dat + -Omega 0.021 # phreeqc.dat +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +SO2(g) + SO2 = SO2 + log_k 0.1700 + -delta_H 0 +# deltafH 0 kcal/mol + -analytic -2.0205e1 2.8861e-3 1.4862e3 5.2958 1.2721e5 +# Range 0-300 + -T_c 430 # K + -P_c 77.67 + -Omega 0.251 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf +# Extrapol supcrt92 +# Ref WEP+82, Kel60 + +#---------- +# Additional phases added for the purpose of the kinetics +#---------- + +#Basaltic glass leached layer solubility - calculated from a stoichiometric mixture of amorphous SiO2 and Al(OH)3 in this database. +#NOTE: The analytical expression was calculated assuming a constant Cp for Al(OH)3(am), so that significant systematic errors occur at high temperatures! +Glass_Basalt_leached_layer + Si1.00Al0.35O2(OH)1.05 + 0.35 OH- = 0.35 Al(OH)4- + SiO2 + log_k -2.36449 + -analytic 77.82514814711445 0.032450265390183614 -1502.5932036570116 -33.02705435543141 -216815.051931841 -7.454186812457974e-6 + +#Rhyolite glass leached layer solubility - calculated from a stoichiometric mixture of amorphous SiO2 and Al(OH)3 in this database. +#NOTE: The analytical expression was calculated assuming a constant Cp for Al(OH)3(am), so that significant systematic errors occur at high temperatures! +Glass_Rhyolite_leached_layer +Si1.00Al0.23O2(OH)0.69 + 0.23 OH- = 0.23 Al(OH)4- + SiO2 + log_k -2.49416 + -analytic 5.1557406e+01 2.3750757e-02 -1.7710982e+02 -2.2884601e+01 -3.0907618e+05 -4.8984656e-06 + +#---------- +# Additional phases +##Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals#### +# 16 added solids +# The thermodynmaic propeties are from the llnl.data database expet for Gaspite +#------------ + + +Anglesite + PbSO4 = + Pb+2 + SO4-2 + log_k -7.8527 + -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Anglesite +# Enthalpy of formation: -219.87 kcal/mol + -analytic -1.8583e+002 -7.3849e-002 2.8528e+003 7.6936e+001 4.4570e+001 + -Vm 47.950 #https://thermoddem.brgm.fr/ +# -Range: 0-300 + +Barite + BaSO4 = + Ba++ + SO4-2 + log_k -9.9711 + -delta_H 25.9408 kJ/mol # Calculated enthalpy of reaction Barite +# Enthalpy of formation: -352.1 kcal/mol + -analytic -1.8747e+002 -7.5521e-002 2.0790e+003 7.7998e+001 3.2497e+001 + -Vm 52.1 #https://thermoddem.brgm.fr/ +# -Range: 0-300 + +Celestite + SrSO4 = + SO4-2 + Sr+2 + log_k -5.6771 + -delta_H -7.40568 kJ/mol # Calculated enthalpy of reaction Celestite +# Enthalpy of formation: -347.3 kcal/mol + -analytic -1.9063e+002 -7.4552e-002 3.9050e+003 7.8416e+001 6.0991e+001 + -Vm 46.25 #https://thermoddem.brgm.fr/ +# -Range: 0-300 + +Cerussite + PbCO3 + H+ = + HCO3- + Pb+2 + log_k -3.2091 + -delta_H 13.8992 kJ/mol # Calculated enthalpy of reaction Cerussite +# Enthalpy of formation: -168 kcal/mol + -analytic -1.2887e+002 -4.4372e-002 2.2336e+003 5.3091e+001 3.4891e+001 +# -Range: 0-300 + +Fluorapatite + Ca5(PO4)3F +3.0 H+ = + F- + 3.0 HPO4-2 + 5.0 Ca++ + log_k -24.9940 + -delta_H -90.8915 kJ/mol # Calculated enthalpy of reaction Fluorapatite +# Enthalpy of formation: -6836.12 kJ/mol + -analytic -9.3648e+002 -3.2688e-001 2.4398e+004 3.7461e+002 3.8098e+002 + -Vm 157.56 #https://thermoddem.brgm.fr/ +# -Range: 0-300 + +Fluorite + CaF2 = + Ca++ + 2.0 F- + log_k -10.0370 + -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction Fluorite +# Enthalpy of formation: -293 kcal/mol + -analytic -2.5036e+002 -8.4183e-002 4.9525e+003 1.0054e+002 7.7353e+001 + -Vm 24.542 #https://thermoddem.brgm.fr/ +# -Range: 0-300 + +Gaspite # M 118.702 https://thermoddem.brgm.fr/ +NiCO3 + H+ = HCO3- + Ni+2 + log_k -0.74 + -analytic -909.497277 -0.146985 50789.653398 329.221149 -2880194.459776 + -Vm 26.978 #https://thermoddem.brgm.fr/ +# -Range: 0-300 + +Otavite + CdCO3 + H+ = + Cd++ + HCO3- + log_k -1.7712 + -delta_H 0 # Not possible to calculate enthalpy of reaction Otavite +# Enthalpy of formation: 0 kcal/mol + +Pyromorphite + Pb5(PO4)3Cl +3.0 H+ = + Cl- + 3.0 HPO4-2 + 5.0 Pb+2 + log_k -47.8954 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite +# Enthalpy of formation: 0 kcal/mol + +Pyromorphite-OH + Pb5(OH)(PO4)3 +4.0 H+ = + H2O + 3.0 HPO4-2 + 5.0 Pb+2 + log_k -26.2653 + -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite-OH + -Vm 188.40 #https://thermoddem.brgm.fr/ +# Enthalpy of formation: 0 kcal/mol + +Rhodochrosite + MnCO3 + H+ = + HCO3- + Mn+2 + log_k -0.1928 + -delta_H -21.3426 kJ/mol # Calculated enthalpy of reaction Rhodochrosite +# Enthalpy of formation: -212.521 kcal/mol + -analytic -1.6195e+002 -4.9344e-002 5.0937e+003 6.4402e+001 7.9531e+001 + -Vm 31.075 #https://thermoddem.brgm.fr/ +# -Range: 0-300 + +Smithsonite + ZnCO3 + H+ = + HCO3- + Zn+2 + log_k 0.4633 + -delta_H -30.5348 kJ/mol # Calculated enthalpy of reaction Smithsonite +# Enthalpy of formation: -194.26 kcal/mol + -analytic -1.6452e+002 -5.0231e-002 5.5925e+003 6.5139e+001 8.7314e+001 +# -Range: 0-300 + + +Strontianite + SrCO3 + H+ = + HCO3- + Sr+2 + log_k -0.3137 + -delta_H -8.23411 kJ/mol # Calculated enthalpy of reaction Strontianite +# Enthalpy of formation: -294.6 kcal/mol + -analytic -1.3577e+002 -4.4884e-002 3.5729e+003 5.5296e+001 5.5791e+001 +# -Range: 0-300 + +Witherite + BaCO3 + H+ = + Ba+2 + HCO3- + log_k -2.9965 + -delta_H 17.1628 kJ/mol # Calculated enthalpy of reaction Witherite +# Enthalpy of formation: -297.5 kcal/mol + -analytic -1.2585e+002 -4.4315e-002 2.0227e+003 5.2239e+001 3.1600e+001 +# -Range: 0-300 + +# A.P. Gysi et al. / Geochimica et Cosmochimica Acta 242 (2018) 143–164 +Monazite-Ce # M 235.087 g/mol + CePO4 + H+ = Ce+3 + HPO4-2 + log_k -18.12 + -analytic 0.968 0.0474 4.384E+03 + +Variscite # M 157.983 #https://thermoddem.brgm.fr/ + AlPO4:2H2O + 2H+ = Al+3 + H2PO4- + 2 H2O + log_k -2.16 + -analytic -1069.095997 -0.173224 59751.042067 386.011849 -3287463.862916 + -Vm 61.953 + +## +Illite + K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2 +8.0000 H+ = + 0.2500 Mg++ + 0.6000 K+ + 2.3000 Al+++ + 3.5000 SiO2 + 5.0000 H2O + log_k 9.0260 + -delta_H -171.764 kJ/mol # Calculated enthalpy of reaction Illite +# Enthalpy of formation: -1394.71 kcal/mol + -analytic 2.6069e+001 -1.2553e-003 1.3670e+004 -2.0232e+001 -1.1204e+006 +# -Range: 0-300 + + + +#---------- +# List of the RATE blocks (details in Hermanska et al. 2022, 2023) +#---------- + + +RATES + +Albite #NaAlSi3O8; M 262.219 g/mol +-start +1 name$ = "Albite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.7 #mol.m-2.s-1 +1001 An = 2.05e-1 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.3 +1010 nb = -0.3 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Albite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Albite_high #NaAlSi3O8; M 262.219 g/mol +-start +1 name$ = "Albite_high" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.7 #mol.m-2.s-1 +1001 An = 2.05e-1 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.3 +1010 nb = -0.3 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Albite_high")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Albite_low #NaAlSi3O8; M 262.219 g/mol +-start +1 name$ = "Albite_low" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.7 #mol.m-2.s-1 +1001 An = 2.05e-1 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.3 +1010 nb = -0.3 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Albite_low")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Almandine#Fe3Al2(SiO4)3, M 500.4 g/mol +-start +1 name$ = "Almandine" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.0e5#mol/m2/s +1001 An = 2.31e-4#mol/m2/s +1002 Ab = 6.0e-8#mol/m2/s +1003 na = 1 +1004 nb = -0.4 +1005 Ea = 60000 +1006 En = 43200 +1007 Eb = 42300 +1008 R = 8.314 #J.deg-1.mol-1 +1009 ACTI = act("H+") +10010 Sig = 3 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Almandine")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Analcime#Na0.96Al0.96Si2.04O6:1H2O; 219.27 g/mol +-start +1 name$ = "Analcime" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 5.0e7#mol.m-2.s-1 +1001 An = 1.0e-1 #mol.m-2.s-1 +1002 Ab = 7.5e-5 #mol.m-2.s-1 +1003 Ea = 63000 #J.mol-1 +1004 En = 58500 #J.mol-1 +1005 Eb = 58000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 1 +1010 nb = -0.4 +1011 Sig = 2.04 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Analcime")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + + +Andalusite#Al2SiO5, M 162.9 g/mol +-start +1 name$ = "Andalusite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.39#mol/m2/s +1001 An = 8.0e-3#mol/m2/s +1002 Ab = 8.8e-15#mol/m2/s +1003 na = 0.15 +1004 nb = -1.2 +1005 Ea = 58000 +1006 En = 60000 +1007 Eb = 50000 +1008 R = 8.314 #J.deg-1.mol-1 +1009 ACTI = act("H+") +1001 Sig = 1 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusn = An* (exp(-En/ (R * Tk)))* S +2004 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Andalusite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + +Andesine_ss#Ca0.4Na0.6Al1.4Si2.6O8 , M 268.613 g/mol +-start +1 name$ = "Andesine_ss" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 268.613 else S = m0 * ((m/m0)^(2/3)) * 268.613 * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +10 SR_Andesine=(SR ("Albite")*0.6)*(SR ("Anorthite")*0.4) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Andesine < 1) Then GoTo 5000 # warning no dissolution reaction +200 If (SR_Andesine > 1) Then GoTo 5000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 146.75#mol.m-2.s-1 +1001 An = 0.19 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.67 +1010 nb = -0.35 +1011 Sig = 2.6 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR_Andesine^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Andradite#Ca3Fe2(SiO4)3, M 510.9 g/mol +-start +1 name$ = "Andradite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.6e5#mol/m2/s +1001 An = 3.2e-4#mol/m2/s +1003 na = 1 +1005 Ea = 60000 +1006 En = 43200 +1008 R = 8.314 #J.deg-1.mol-1 +1009 ACTI = act("H+") +10010 Sig = 3 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusn = An* (exp(-En/ (R * Tk)))* S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Andradite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + + +Annite #KFe3AlSi3O10(OH)2; M 511.85 g/mol +-start +1 name$ = "Annite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.90e-7 #mol.m-2.s-1 +1001 An = 5e-9 #mol.m-2.s-1 +1002 Ab = 4e-10 #mol.m-2.s-1 +1003 Ea = 18200 #J.mol-1 +1004 En = 22000 #J.mol-1 +1005 Eb = 25500 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.5 +1009 nb = -0.16 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Annite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Anorthite #CaAl2Si2O8; M 278.204 g/mol +-start +1 name$ = "Anorthite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3))* GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 9.82e4 #mol.m-2.s-1 +1001 An = 1.5E-1 #mol.m-2.s-1 +1002 Ab = 1.5E-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 1.22 +1010 nb = -0.35 +1011 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Anorthite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Anthophyllite #Mg7Si8O22(OH)2, M 780.807 g/mol +-start +1 name$ = "Anthophyllite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.7e-4 #mol.m-2.s-1 +1001 An = 5.0e-6 #mol.m-2.s-1 +1002 Ea = 52000 #J.mol-1 +1003 En = 48000 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 n = 0.42 +1006 Sig = 8 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S +2001 rplusn = An* (exp(-En/ (R * Tk)))* S +2010 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR ("Anthophyllite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Antigorite #Mg3Si2O5(OH4); M 277 g/mol +-start +1 name$ = "Antigorite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +#------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.8e-6 #mol.m-2.s-1 +1001 An = 2.0e-8 #mol.m-2.s-1 +1003 Ea = 27000 #J.mol-1 +1004 En = 27000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.25 +1011 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Antigorite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + +Augite_ss#Mg0.45Fe0.275Ca0.275SiO3;M 113.4 g/mol +-start + 2 if (PARM(1) = 0) then goto 3 else goto 5 + 3 if PARM(3) = 0 then S = PARM(2) * m * 113.4 else S = m0 * ((m/m0)^(2/3)) * 113.4 * PARM(2) + 4 GOTO 1000 + 5 S = PARM(2)*TOT("water") + 10 SR_Augite=(SR ("Wollastonite")*0.45)*(SR ("Ferrosilite")*0.275)*(SR ("Enstatite")*0.275) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Augite < 1) Then GoTo 5000 # warning no dissolution reaction +200 If (SR_Augite > 1) Then GoTo 5000 # warning no precipitation reaction +#------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =1.52e6 +1001 An =350 +1002 Ea =81834 +1003 En =83000 +1004 R = 8.314 +1006 Sig = 1 +1007 na =0.7 +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR_Augite^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Beidellite-Ca#Ca.175Al2.35Si3.65O10(OH)2; M 366.9 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Beidellite-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +#------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Beidellite-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Beidellite-Fe# Fe.175Al2.35Si3.65O10(OH)2 369.7 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Beidellite-Fe" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Beidellite-Fe")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Beidellite-K# K.35Al2.35Si3.65O10(OH)2; M 373.6 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Beidellite-K" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Beidellite-K")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Beidellite-Mg# Mg.175Al2.35Si3.65O10(OH)2; M 364.2 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Beidellite-Mg" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Beidellite-Mg")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Beidellite-Na# Na.35Al2.35Si3.65O10(OH)2 ; M 368.0 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Beidellite-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Beidellite-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + +Biotite_ss #KFe1.5Mg1.5AlSi3O10(OH)2; M 464.564 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 464.564 else S = m0 * ((m/m0)^(2/3)) * 464.564 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 SR_Biotite=(SR ("Annite")*0.5)*(SR ("Phlogopite")*0.5) + +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Biotite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Biotite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.90e-7 #mol.m-2.s-1 +1001 An = 5e-9 #mol.m-2.s-1 +1002 Ab = 4e-10 #mol.m-2.s-1 +1003 Ea = 18200 #J.mol-1 +1004 En = 22000 #J.mol-1 +1005 Eb = 25500 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.5 +1009 nb = -0.16 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR_Biotite^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Bronzite_ss#Mg0.77Fe0.23SiO3, M 107.6 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 107.6 else S = m0 * ((m/m0)^(2/3)) * 107.6 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 SR_Bronzite=(SR ("Enstatite")*0.77)*(SR ("Ferrosilite")*0.23) + +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Bronzite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Bronzite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 9.5e-4# mol.m-2.s-1 +1001 An = 7.6e-1# mol.m-2.s-1 +1002 Ea = 38548# J/mol +1003 En = 66100# J/mol +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1011 Sig = 1 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR_Bronzite^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Bytownite_ss#Ca0.77Na0.23Al1.77Si2.23O8, M 243.67 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 243.67 else S = m0 * ((m/m0)^(2/3)) * 243.67 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 SR_Bytownite=(SR ("Albite")*0.23)*(SR ("Anorthite")*0.77) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Bytownite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Bytownite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 18838.52 #mol.m-2.s-1 +1001 An = 0.17 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 1.105 +1010 nb = -0.35 +1011 Sig = 2.23 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR_Bytownite^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Chabazite-Ca# CaAl2Si4O12:6H2O +-start +1 name$ = "Chabazite-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.221 #mol.m-2.s-1 +1001 An = 1.56e-4 #mol.m-2.s-1 +1002 Ab = 4.94e-5 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Chabazite-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Chabazite-Na# Na2Al2Si4O12:6H2O +-start +1 name$ = "Chabazite-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.221 #mol.m-2.s-1 +1001 An = 1.56e-4 #mol.m-2.s-1 +1002 Ab = 4.94e-5 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Chabazite-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Chalcedony# SiO2 M 60.08 g/mol #listed as Amorphous SiO2 in DB part 1 +-start +1 name$ = "Chalcedony" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 4.563e-4#mol/m2/s +1001 Ab = 0.0353#mol/m2/s +1002 na = 0.309 +1003 nb = -0.41 +1004 Ea = 41610 +1005 Eb = 73000 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1009 Sig = 1 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Chalcedony")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Chrysotile # Mg3Si2O5(OH4); M 278.9 g/mol +-start +1 name$ = "Chrysotile" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.8e-6 #mol.m-2.s-1 +1001 An = 2.0e-8 #mol.m-2.s-1 +1003 Ea = 27000 #J.mol-1 +1004 En = 27000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.25 +1011 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Chrysotile")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Chamosite# Fe5Al(AlSi3O10)(OH)8; M 713.44 g/mol +-start +1 name$ = "Chamosite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.5e-4 #mol.m-2.s-1 +1001 An = 4.7e-11 #mol.m-2.s-1 +1002 Ab = 2.0e-12 #mol.m-2.s-1 +1003 Ea = 30000 #J.mol-1 +1004 En = 15000 #J.mol-1 +1005 Eb = 15000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 nA = 0.74 +1009 nb = -0.19 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^nA * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Chamosite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + +Clinochlore-14A#Mg5Al(AlSi3O10)(OH)8; M 555.79 g/mol +-start +1 name$ = "Clinochlore-14A" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.5e-4 #mol.m-2.s-1 +1001 An = 4.7e-11 #mol.m-2.s-1 +1002 Ab = 2.0e-12 #mol.m-2.s-1 +1003 Ea = 30000 #J.mol-1 +1004 En = 15000 #J.mol-1 +1005 Eb = 15000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 nA = 0.74 +1009 nb = -0.19 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^nA * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Clinochlore-14A")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Clinochlore-7A# Mg5Al(AlSi3O10)(OH)8; M 555.79 g/mol +-start +1 name$ = "Clinochlore-7A" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.5e-4 #mol.m-2.s-1 +1001 An = 4.7e-11 #mol.m-2.s-1 +1002 Ab = 2.0e-12 #mol.m-2.s-1 +1003 Ea = 30000 #J.mol-1 +1004 En = 15000 #J.mol-1 +1005 Eb = 15000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 nA = 0.74 +1009 nb = -0.19 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^nA * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Clinochlore-7A")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Clinoptilolite-Ca# Ca1.5Al3Si15O36:12H2O +-start +1 name$ = "Clinoptilolite-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 15 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR ("Clinoptilolite-Ca") +/Sig)) +4000 moles = rate * time +5000 save moles +-end + +Clinoptilolite-Na# Na3Al3Si15O36:10H2O +-start +1 name$ = "Clinoptilolite-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 15 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Clinoptilolite-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Cristobalite(alpha)#SiO2; M 60.08 g/mol +-start +1 name$ = "Cristobalite(alpha)" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 4.03e-4#mol/m2/s +1001 Ab = 0.105#mol/m2/s +1002 na = 0.309 +1003 nb = -0.41 +1004 Ea = 45600 +1005 Eb = 80000 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1009 Sig = 1 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Cristobalite(alpha)")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Cristobalite(beta)#SiO2, M 60.08 g/mol +-start +1 name$ = "Cristobalite(beta)" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 4.03e-4#mol/m2/s +1001 Ab = 0.105#mol/m2/s +1002 na = 0.309 +1003 nb = -0.41 +1004 Ea = 45600 +1005 Eb = 80000 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1009 Sig = 1 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR ("Cristobalite(beta)")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Daphnite-14A#Fe5Al(AlSi3O10)(OH)8;M 713.44 g/mol +-start +1 name$ = "Daphnite-14A" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.5e-4 #mol.m-2.s-1 +1001 An = 4.7e-11 #mol.m-2.s-1 +1002 Ab = 2.0e-12 #mol.m-2.s-1 +1003 Ea = 30000 #J.mol-1 +1004 En = 15000 #J.mol-1 +1005 Eb = 15000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 nA = 0.74 +1009 nb = -0.19 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^nA * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Daphnite-14A")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Daphnite-7A#Fe5Al(AlSi3O10)(OH)8; M 713.44 g/mol +-start +1 name$ = "Daphnite-7A" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.5e-4 #mol.m-2.s-1 +1001 An = 4.7e-11 #mol.m-2.s-1 +1002 Ab = 2.0e-12 #mol.m-2.s-1 +1003 Ea = 30000 #J.mol-1 +1004 En = 15000 #J.mol-1 +1005 Eb = 15000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 nA = 0.74 +1009 nb = -0.19 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^nA * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Daphnite-7A")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Diopside #CaMgSi2O6; M 216.55 g/mol +-start +1 name$ = "Diopside" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 8.55e-5 #mol.m-2.s-1 +1001 An = 4.30e-4 #mol.m-2.s-1 +1003 Ea = 32654 #J.mol-1 +1004 En = 43866 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.25 +1009 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR ("Diopside")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Enstatite#MgSiO3;M 100.387 g/mol +-start +1 name$ = "Enstatite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 0.574 #mol.m-2.s-1 +1001 An = 6252 #mol.m-2.s-1 +1003 Ea = 46080 #J.mol-1 +1004 En = 89538 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.5 +1010 Sig = 1 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR ("Enstatite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Epidote#Ca2FeAl2Si3O12OH;M 483.215 g/mol +-start +1 name$ = "Epidote" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.09 #mol.m-2.s-1 +1001 An = 5.13e-5 #mol.m-2.s-1 +1002 Ab = 1.40e-9 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1004 En = 43200 #J.mol-1 +1005 Eb = 42300 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.30 +1009 nb = -0.4 +1010 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Epidote")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Epidote-ord#Ca2FeAl2Si3O12OH;M 483.215 g/mol +-start +1 name$ = "Epidote-ord" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.14e1 #mol.m-2.s-1 +1001 An = 5.13e-5 #mol.m-2.s-1 +1002 Ab = 1.40e-9 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1004 En = 43200 #J.mol-1 +1005 Eb = 42300 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.56 +1009 nb = -0.4 +1010 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Epidote-ord")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Fayalite #Fe2SiO4;M 203.771 g/mol +-start +1 name$ = "Fayalite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =1.20e6# mol.m-2.s-1 +1001 Ab =1.91e3# mol.m-2.s-1 +1002 Ea =70400# J/mol +1003 Eb =60900# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =0.44 +1008 nb =0.22 +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb)* S +2002 rplus = rplusa + rplusb +4000 rate = rplus * (1 - SR("Fayalite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Ferroactinolite #Ca2Fe5Si8O22(OH)2, M 970.053 g/mol, kinetic parameters from Tremolite +-start +1 name$ = "Ferroactinolite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +5 S = PARM(2)*TOT("water") +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 3.0e-3 #mol.m-2.s-1 +1001 An = 2.0e-5 #mol.m-2.s-1 +1002 Ea = 50000 #J.mol-1 +1003 En = 48000 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 n = 0.22 +1006 Sig = 8 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S +2001 rplusn = An* (exp(-En/ (R * Tk)))* S +2010 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Ferroactinolite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + +Forsterite #Mg2SiO4, M 140.692 g/mol +-start +1 name$ = "Forsterite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =14.8e4# mol.m-2.s-1 +1001 Ab =220# mol.m-2.s-1 +1002 Ea =70400# J/mol +1003 Eb =60900# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na = 0.44 +1008 nb = 0.22 + #Rate Equation +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusb +4000 rate = rplus * (1 - SR("Forsterite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Glass_Basalt#SiTi0.02Al0.36Fe0.19Mg0.28Ca0.26Na0.08K0.008O3.364 , M 122.566 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 122.566 else S = m0 * ((m/m0)^(2/3)) * 122.566 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR ("Glass_Basalt_leached_layer") < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR ("Glass_Basalt_leached_layer") > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 if (m0<=0) then go to 5000 +1001 Aa = 1.08e-4 #mol.m-2.s-1 +1003 Ea = 21500 #J.mol-1 +1006 R = 8.3144 #J.deg-1.mol-1 +1007 ACTI = (ACT ("H+")^3)/(ACT("Al+3")) +1008 n = 1/3 +1009 Sig = 1 + #rate equation +2000 rplus = Aa * ACTI^n * exp(-Ea/ (R * Tk)) * S +3000 rate = rplus * (1 - (SR ("Glass_Basalt_leached_layer")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Glass_Rhyolite#SiAl0.23Na0.13Fe0.05K0.05Ca0.03Mg0.007Ti0.004O2.536; M 84.165 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 84.165 else S = m0 * ((m/m0)^(2/3)) * 84.165 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR("Glass_Rhyolite_leached_layer") < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR("Glass_Rhyolite_leached_layer") > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.6e-3 #mol.m-2.s-1 +1002 Ab = 7.0e-8 #mol.m-2.s-1 +1003 Ea = 36000 #J.mol-1 +1005 Eb = 52000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.48 +1010 nb = -0.6 +1011 Sig = 1 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Glass_Rhyolite_leached_layer")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Glaucophane_ss#Na2Mg3Al2Si8O22(OH)2, M 783.531 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 783.531 else S = m0 * ((m/m0)^(2/3)) * 783.531 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 SR_Glaucophane =((SR ("Anthophyllite")*1)*(SR ("Jadeite")*2))*(SR ("Enstatite")*(-4)) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Glaucophane < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Glaucophane > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 220 #mol.m-2.s-1 +1001 Ab = 1.0e-4 #mol.m-2.s-1 +1002 Ea = 50000 #J.mol-1 +1003 Eb = 48000 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 na = 0.7 +1006 nb = -0.12 +1007 Sig = 8 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR_Glaucophane^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Grossular#Ca3Al2(SiO4)3, M 453 g/mol +-start +1 name$ = "Grossular" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.0e5#mol/m2/s +1001 An = 2.31e-4#mol/m2/s +1002 Ab = 6.0e-8#mol/m2/s +1003 na = 1 +1004 nb = -0.4 +1005 Ea = 60000 +1006 En = 43200 +1007 Eb = 42300 +1008 R = 8.314 #J.deg-1.mol-1 +1009 ACTI = act("H+") +10010 Sig = 3 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Grossular")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Heulandite-Ca# CaAl2Si7O18:6H2O +-start +1 name$ = "Heulandite-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 7 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Heulandite-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Heulandite-Na# Na2Al2Si7O18:5H2O +-start +1 name$ = "Heulandite-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 7 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Heulandite-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Hornblende_ss#Ca2(Mg4Al)(Si7Al)O22(OH)2, M 813.927 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 813.927 else S = m0 * ((m/m0)^(2/3)) * 813.927 * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +10 SR_Hornblende =((SR ("Tremolite")*1)*(SR ("Corundum")*1))*(SR ("Enstatite")*(-1)) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Hornblende < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Hornblende > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 5.0e-3 #mol.m-2.s-1 +1001 Ab = 2.1e-5 #mol.m-2.s-1 +1002 Ea = 50000 #J.mol-1 +1003 Eb = 48000 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 na = 0.17 +1006 nb = -0.12 +1007 Sig = 7 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR_Hornblende^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Illite# K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2 +-start +1 name$ = "Illite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 7.3e-4 #mol.m-2.s-1 +1001 An = 3.348e-3 #mol.m-2.s-1 +1002 Ab = 6.0e-8 #mol.m-2.s-1 +1003 Ea = 50000 #J.mol-1 +1004 En = 70000 #J.mol-1 +1005 Eb = 74000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1009 nb = -0.6 +1011 Sig = 3.5 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Illite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Jadeite# NaAl(SiO3)2;M 203.9 g/mol +-start +1 name$ = "Jadeite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 25 #mol.m-2.s-1 +1001 An = 2.70e5 #mol.m-2.s-1 +1003 Ea = 46080 #J.mol-1 +1004 En = 89538 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.5 +1010 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Jadeite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Kaolinite # Al2Si2O5(OH)4; M 258.16 g/mol +-start +1 name$ = "Kaolinite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.85 #mol.m-2.s-1 +1001 An = 4.15e-3 #mol.m-2.s-1 +1002 Ab = 2.40e-11 #mol.m-2.s-1 +1003 Ea = 73000 #J.mol-1 +1004 En = 67000 #J.mol-1 +1005 Eb = 61000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.45 +1010 nb = -0.76 +1011 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 -SR("Kaolinite")^(1/Sig)) +4000 moles = rate * time +5000 save moles +-end + +K-Feldspar #KAlSi3O8; M 278.33 g/mol +-start +1 name$ = "K-Feldspar" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.05 # mol.m-2.s-1 +1001 An = 1.08e-2 # mol.m-2.s-1 +1002 Ab = 1.2e-10 # mol.m-2.s-1 +1003 Ea = 51700 # J/mol +1004 En = 60000 # J/mol +1005 Eb = 62195 # J/mol +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") # +1008 Sig = 3 +1009 nA = 0.45 +1010 nb = -0.75 + #Rate Equation +3000 rplusa = Aa * ACTI^nA * exp (-Ea/ (R * Tk)) * S +3001 rplusn = An * exp (-En/ (R * Tk)) * S +3002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* ACTI^(nC) * S +3003 rplus = rplusa + rplusn + rplusb +4000 rate = rplus * (1 - SR("K-Feldspar")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Kyanite# Al2SiO5, M 162.9 g/mol +-start +1 name$ = "Kyanite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.115#mol/m2/s +1001 An = 1e-3#mol/m2/s +1002 Ab = 1.5e-13#mol/m2/s +1003 na = 0.15 +1004 nb = -1 +1005 Ea = 58000 +1006 En = 60000 +1007 Eb = 50000 +1008 R = 8.314 #J.deg-1.mol-1 +1009 ACTI = act("H+") +1001 Sig = 1 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusn = An* (exp(-En/ (R * Tk)))* S +2004 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Kyanite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Larnite #Ca2SiO4;M 172.237 g/mol +-start +1 name$ = "Larnite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 5.25e8# mol.m-2.s-1 +1001 Ab = 8.25e5# mol.m-2.s-1 +1002 Ea = 70400# J/mol +1003 Eb = 60900# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =0.44 +1008 nb =0.22 +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb)* S +2002 rplus = rplusa + rplusb +4000 rate = rplus * (1 - SR ("Larnite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Labradorite_ss# Ca0.68Na0.32Al1.68Si2.32O8, M 245.84 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 245.84 else S = m0 * ((m/m0)^(2/3)) * 245.84 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 SR_Labradorite=(SR ("Albite")*0.32)*(SR ("Anorthite")*0.68) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Labradorite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Labradorite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 5886.557 #mol.m-2.s-1 +1001 An = 0.17 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 1.0 +1010 nb = -0.35 +1011 Sig = 2.32 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +2010 SR_Labradorite=(SR ("Albite")*0.32)*(SR ("Anorthite")*0.68) +3000 rate = rplus * (1 - (SR_Labradorite^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Labradorite_ss_an55# Ca0.55Na0.45Al1.68Si2.32O8, M 245.84 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 245.84 else S = m0 * ((m/m0)^(2/3)) * 245.84 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 Labradorite_ss_an55=(SR ("Albite")*0.55)*(SR ("Anorthite")*0.55) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Labradorite_an55 < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Labradorite_an55 > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 5886.557 #mol.m-2.s-1 +1001 An = 0.17 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 1.0 +1010 nb = -0.35 +1011 Sig = 2.32 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (Labradorite_ss_an55^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Laumontite# CaAl2Si4O12:4.5H2O +-start +1 name$ = "Laumontite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.25 #mol.m-2.s-1 +1001 An = 1.39e-3 #mol.m-2.s-1 +1002 Ab = 7.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Laumontite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Lizardite #Mg3Si2O5(OH4); M 277 g/mol +-start +1 name$ = "Lizardite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.8e-6 #mol.m-2.s-1 +1001 An = 2.0e-8 #mol.m-2.s-1 +1003 Ea = 27000 #J.mol-1 +1004 En = 27000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.25 +1011 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Lizardite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Leonhardite# CaAl2Si4O12:3.5H2O +-start +1 name$ = "Leonhardite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.25 #mol.m-2.s-1 +1001 An = 1.39e-3 #mol.m-2.s-1 +1002 Ab = 7.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Leonhardite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Maximum_Microcline #KAlSi3O8; M 278.33 g/mol +-start +1 name$ = "Maximum_Microcline" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.05 # mol.m-2.s-1 +1001 An = 1.08e-2 # mol.m-2.s-1 +1002 Ab = 1.2e-10 # mol.m-2.s-1 +1003 Ea = 51700 # J/mol +1004 En = 60000 # J/mol +1005 Eb = 62195 # J/mol +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") # +1008 Sig = 3 +1009 nA = 0.45 +1010 nb = -0.75 + #Rate Equation +3000 rplusa = Aa * ACTI^nA * exp (-Ea/ (R * Tk)) * S +3001 rplusn = An * exp (-En/ (R * Tk)) * S +3002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* ACTI^(nC) * S +3003 rplus = rplusa + rplusn + rplusb +4000 rate = rplus * (1 - SR("Maximum_Microcline")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Mesolite# Ca0.667Na0.666Al2Si3O10:2.667H2O +-start +1 name$ = "Mesolite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.97 #mol.m-2.s-1 +1001 An = 1.11e-3 #mol.m-2.s-1 +1002 Ab = 5.54e-4 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Mesolite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Montmor-Ca# Ca.175Mg.35Al1.65Si4O10(OH)2 +-start +1 name$ = "Montmor-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Montmor-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + +Montmor-Mg# Mg.525Al1.65Si4O10(OH)2; M 363.6 g/mol +-start +1 name$ = "Montmor-Mg" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Montmor-Mg")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Montmor-K# +-start +1 name$ = "Montmor-K" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Montmor-K")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Mordenite-Ca# Ca0.5AlSi5O12:4H2O +-start +1 name$ = "Mordenite-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000 else goto 1000 # warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 else goto 1000# warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 5 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Mordenite-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Mordenite-Na# NaAlSi5O12:3H2O +-start +1 name$ = "Mordenite-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 5 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Mordenite-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Muscovite #KAl3Si3O10(OH)2, M 398.303 g/mol +-start +1 name$ = "Muscovite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 0.000126#mol.m-2.s-1 +1001 An = 0.00000631#mol.m-2.s-1 +1002 Ab = 0.0000316#mol.m-2.s-1 +1004 Ea = 41311 #J.mol-1 +1005 En = 39301 #J.mol-1 +1006 Eb = 56950 #J.mol-1 +1008 R = 8.314 #J.deg-1.mol-1 +1009 nA = 0.37 +1010 nb = -0.22 +2000 Sig = 3 + #rate equations +2005 rplusa = Aa* (exp(-Ea/ (R * Tk)))*((act("H+"))^nA )* S +2006 rplusn = An* (exp(-En/ (R * Tk)))* S +2007 rplusb = Ab* (exp(-Eb/ (R * Tk)))*((act("H+"))^nb)* S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Muscovite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Natrolite# Na2Al2Si3O10:2H2O +-start +1 name$ = "Natrolite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.97 #mol.m-2.s-1 +1001 An = 1.11e-3 #mol.m-2.s-1 +1002 Ab = 5.54e-4 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Natrolite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Nepheline #NaAlSiO4 +-start +1 name$ = "Nepheline" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 5e7 #mol.m-2.s-1 +1001 An = 0.1 #mol.m-2.s-1 +1002 Ab = 7.5e-5 #mol.m-2.s-1 +1003 Ea = 63000 #J.mol-1 +1004 En = 58500 #J.mol-1 +1005 Eb = 58000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 1.0 +1009 nb = -0.4 +1011 Sig = 1 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Nepheline")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Nontronite-Ca# Ca.175Fe2Al.35Si3.65H2O12; M 424.7 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Nontronite-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Nontronite-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Nontronite-K# K.35Fe2Al.35Si3.65H2O12; M 431.3 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Nontronite-K" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Nontronite-K")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Nontronite-Mg# Mg.175Fe2Al.35Si3.65H2O12; M 421.9 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Nontronite-Mg" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Nontronite-Mg")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Nontronite-Na# Na.35Fe2Al.35Si3.65H2O12; M 425.7 g/mol # listed as SMECTITE in DB part 2 +-start +1 name$ = "Nontronite-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Nontronite-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Oligoclase_ss#Ca0.186Na0.814Al1.186Si2.814O8, M 265.2 g/mol +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 265.2 else S = m0 * ((m/m0)^(2/3)) * 265.2 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 SR_Oligoclase=(SR ("Albite")*0.814)*(SR ("Anorthite")*0.186) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Oligoclase < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Oligoclase > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 6.8 #mol.m-2.s-1 +1001 An = 0.2 #mol.m-2.s-1 +1002 Ab = 1.5e-5 #mol.m-2.s-1 +1003 Ea = 58000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 50000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.38 +1010 nb = -0.35 +1011 Sig = 2.814 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR_Oligoclase^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Olivine_ss#Mg1.8Fe0.2SiO4;M 147.31 g/mol +-start + 2 if (PARM(1) = 0) then goto 3 else goto 5 + 3 if PARM(3) = 0 then S = PARM(2) * m * 147.31 else S = m0 * ((m/m0)^(2/3)) * 113.4 * PARM(2) + 4 GOTO 1000 + 5 S = PARM(2)*TOT("water") +10 SR_Olivine=(SR ("Forsterite")*0.9)*(SR ("Fayalite")*0.1) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Olivine < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Olivine > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =14.8e4# mol.m-2.s-1 # Forsterite rate! +1001 Ab =220# mol.m-2.s-1 # Forsterite rate! +1002 Ea =70400# J/mol +1003 Eb =60900# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na = 0.44 +1008 nb = 0.22 +#Rate Equation +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR_Olivine^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Paragonite # NaAl3Si3O10(OH)2 +-start +1 name$ = "Paragonite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 7.3e-4 #mol.m-2.s-1 +1001 An = 3.48e-3 #mol.m-2.s-1 +1002 Ab = 6.0e-8 #mol.m-2.s-1 +1003 Ea = 50000 #J.mol-1 +1004 En = 70000 #J.mol-1 +1005 Eb = 74000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1009 nb = -0.6 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Paragonite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Pargasite #NaCa2Al3Mg4Si6O22(OH)2, M 835.814 g/mol, kinetic parameters from glaucophane in DB P1 +-start +1 name$ = "Pargasite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 3.327e8 #mol.m-2.s-1 +1001 Ab = 5000 #mol.m-2.s-1 +1002 Ea = 85000 #J.mol-1 +1003 Eb = 94400 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 na = 0.7 +1006 nb = -0.12 +1007 Sig = 6 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2010 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Pargasite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Phlogopite #KAlMg3Si3O10(OH)2; M 417.25 +-start +1 name$ = "Phlogopite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.90e-7 #mol.m-2.s-1 +1001 An = 5e-9 #mol.m-2.s-1 +1002 Ab = 4e-10 #mol.m-2.s-1 +1003 Ea = 18200 #J.mol-1 +1004 En = 22000 #J.mol-1 +1005 Eb = 25500 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.5 +1009 nb = -0.16 +1010 Sig = 3 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Phlogopite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Prehnite#Ca2Al2Si3O10(OH)2 ;M 415.1 g/mol +-start +1 name$ = "Prehnite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.30e3 #mol.m-2.s-1 +1001 An = 1.0 #mol.m-2.s-1 +1002 Ab = 1.53e1 #mol.m-2.s-1 +1003 Ea = 77000 #J.mol-1 +1004 En = 80000 #J.mol-1 +1005 Eb = 80000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.35 +1009 nb = -0.075 +1010 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Prehnite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Pyrophyllite#Al2Si4O10(OH)2, M 363.908 g/mol +-start +1 name$ = "Pyrophyllite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.60e4 #mol.m-2.s-1 +1001 An = 1.5e-1 #mol.m-2.s-1 +1002 Ab = 2.0e-8 #mol.m-2.s-1 +1003 Ea = 73000 #J.mol-1 +1004 En = 67000 #J.mol-1 +1005 Eb = 61000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.7 +1010 nb = -0.7 +1011 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Pyrophyllite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Quartz#SiO2; M 60.08 g/mol +-start +1 name$ = "Quartz" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution only or precipitation only option---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 4.03e-4#mol/m2/s +1001 Ab = 0.105#mol/m2/s +1002 na = 0.309 +1003 nb = -0.41 +1004 Ea = 45600 +1005 Eb = 80000 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1009 Sig = 1 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Quartz")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Riebeckite_ss#Na2Fe5Si8O22(OH)2, M 935.877 g/mol, kinetic parameters from tremolite +-start +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * 935.877 else S = m0 * ((m/m0)^(2/3)) * 935.877 * PARM(2) +4 GOTO 1000 +5 S = PARM(2)*TOT("water") +10 SR_Riebeckite =((SR ("Wollastonite")*1)*(SR ("Jadeite")*2))*(SR ("Sillimanite")*(-2)) +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR_Riebeckite < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR_Riebeckite > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 3.0e-3 #mol.m-2.s-1 +1001 An = 2.0e-5 #mol.m-2.s-1 +1002 Ea = 50000 #J.mol-1 +1003 En = 48000 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 n = 0.22 +1006 Sig = 8 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S +2001 rplusn = An* (exp(-En/ (R * Tk)))* S +2010 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR_Riebeckite^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Sanidine_high #KAlSi3O8; M 278.33 g/mol, kinetic parameters from K-feldspar in DB P1 +-start +1 name$ = "Sanidine_high" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 0.05 # mol.m-2.s-1 +1001 An = 1.08e-2 # mol.m-2.s-1 +1002 Ab = 1.2e-10 # mol.m-2.s-1 +1003 Ea = 51700 # J/mol +1004 En = 60000 # J/mol +1005 Eb = 62195 # J/mol +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") # +1008 Sig = 3 +1009 nA = 0.45 +1010 nb = -0.75 + #Rate Equation +3000 rplusa = Aa * ACTI^nA * exp (-Ea/ (R * Tk)) * S +3001 rplusn = An * exp (-En/ (R * Tk)) * S +3002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* ACTI^(nC) * S +3003 rplus = rplusa + rplusn + rplusb +4000 rate = rplus * (1 - SR("Sanidine_high")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Saponite-Fe-Ca#Ca.175Fe3Al.35Si3.65O10(OH)2; M 480.5 g/mol +-start +1 name$ = "Saponite-Fe-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Fe-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Fe-Fe#Fe3.175Al.35Si3.65O10(OH)2; M 483.3 g/mol +-start +1 name$ = "Saponite-Fe-Fe" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Fe-Fe")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Fe-K#K.35Fe3Al.35Si3.65O10(OH)2; M 487.2 g/mol +-start +1 name$ = "Saponite-Fe-K" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Fe-K")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Fe-Mg#Mg.175Fe3Al.35Si3.65O10(OH)2 ; M 477.7 g/mol +-start +1 name$ = "Saponite-Fe-Mg" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Fe-Mg")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Fe-Na#Na.35Fe3Al.35Si3.65O10(OH)2; M 481.5 g/mol +-start +1 name$ = "Saponite-Fe-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Fe-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Mg-Ca#Ca.175Mg3Al.35Si3.65O10(OH)2 ; M 385.9 g/mol +-start +1 name$ = "Saponite-Mg-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Mg-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Mg-Fe#Fe.175Mg3Al.35Si3.65O10(OH)2 ; M 388.6 g/mol +-start +1 name$ = "Saponite-Mg-Fe" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Mg-Fe")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Mg-K#K.35Mg3Al.35Si3.65O10(OH)2 ; M 392.6 g/mol +-start +1 name$ = "Saponite-Mg-K" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Mg-K")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Mg-Mg#Mg3.175Al.35Si3.65O10(OH)2 ; M 383.0 g/mol +-start +1 name$ = "Saponite-Mg-Mg" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Mg-Mg")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Saponite-Mg-Na#Na.35Mg3Al.35Si3.65O10(OH)2; M 386.9 g/mol +-start +1 name$ = "Saponite-Mg-Na" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.65 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Saponite-Mg-Na")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Scolecite# CaAl2Si3O10:3H2O +-start +1 name$ = "Scolecite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.97 #mol.m-2.s-1 +1001 An = 1.11e-3 #mol.m-2.s-1 +1002 Ab = 5.54e-4 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR ("Scolecite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Sepiolite #Mg4Si6O15(OH)2:6H2O,653.22 g/mol +-start +1 name$ = "Sepiolite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.89e-3 #mol.m-2.s-1 +1001 An = 8.0e-7 #mol.m-2.s-1 +1002 Ea = 50200 #J.mol-1 +1003 En = 40700 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 n = 0.248 +1006 Sig = 6 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S +2001 rplusn = An* (exp(-En/ (R * Tk)))* S +2010 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Sepiolite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +SiO2(am)#M 60.08 g/mol +-start +1 name$ = "SiO2(am)" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 4.563e-4#mol/m2/s +1001 Ab = 0.0353#mol/m2/s +1002 na = 0.309 +1003 nb = -0.41 +1004 Ea = 41610 +1005 Eb = 73000 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1009 Sig = 1 + #rate equations +2002 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na)* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb)* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("SiO2(am)") ^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Smectite-high-Fe-Mg# Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 +-start +1 name$ = "Smectite-high-Fe-Mg" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.5 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Smectite-high-Fe-Mg")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + + +Smectite-low-Fe-Mg# Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12; 395.5 g/mol +-start +1 name$ = "Smectite-low-Fe-Mg" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.66e-3 #mol.m-2.s-1 +1001 An = 9.0e-10 #mol.m-2.s-1 +1002 Ab = 1.5e-9 #mol.m-2.s-1 +1003 Ea = 50798 #J.mol-1 +1004 En = 30000 #J.mol-1 +1005 Eb = 48000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.55 +1010 nb = -0.3 +1011 Sig = 3.75 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))* (act("H+")^nb) * S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Smectite-low-Fe-Mg")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Spodumene# LiAlSi2O6;M 187.9 g/mol +-start +1 name$ = "Spodumene" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 490 #mol.m-2.s-1 +1001 An = 5.40e6 #mol.m-2.s-1 +1003 Ea = 46080 #J.mol-1 +1004 En = 89538 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.5 +1010 Sig = 2 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2009 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Spodumene")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Stilbite# Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 +-start +1 name$ = "Stilbite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 3.75 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Stilbite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Stilbite-Ca# CaAl2Si7O18:7H2O +-start +1 name$ = "Stilbite-Ca" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 2.48e-2 #mol.m-2.s-1 +1001 An = 1.39e-5 #mol.m-2.s-1 +1002 Ab = 3.5e-6 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Stilbite-Ca")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Talc #Mg3Si4O10(OH)2,379.259 g/mol +-start +1 name$ = "Talc" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 0.004424914 #mol.m-2.s-1 +1001 An = 1.56e-6 #mol.m-2.s-1 +1002 Ea = 50200 #J.mol-1 +1003 En = 40700 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 n = 0.36 +1006 Sig = 4 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S +2001 rplusn = An* (exp(-En/ (R * Tk)))* S +2010 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Talc")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Tremolite #Ca2Mg5Si8O22(OH)2, 812.353 g/mol +-start +1 name$ = "Tremolite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 3.0e-3 #mol.m-2.s-1 +1001 An = 2.0e-5 #mol.m-2.s-1 +1002 Ea = 50000 #J.mol-1 +1003 En = 48000 #J.mol-1 +1004 R = 8.314 #J.deg-1.mol-1 +1005 n = 0.22 +1006 Sig = 8 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^n )* S +2001 rplusn = An* (exp(-En/ (R * Tk)))* S +2010 rplus = rplusa + rplusn +3000 rate = rplus * (1 - (SR("Tremolite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Thomsonite# Ca2NaAl5Si5O20:6H2O +-start +1 name$ = "Thomsonite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa = 1.97 #mol.m-2.s-1 +1001 An = 1.11e-3 #mol.m-2.s-1 +1002 Ab = 5.54e-4 #mol.m-2.s-1 +1003 Ea = 33700 #J.mol-1 +1004 En = 44200 #J.mol-1 +1005 Eb = 44200 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1008 na = 0.82 +1009 nb = -0.2 +1011 Sig = 5 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na )* S +2001 rplusn = An* (exp(-En/ (R * Tk))) * S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(act("H+")^nb )* S +2009 rplus = rplusa + rplusn +rplusb +3000 rate = rplus * (1 - (SR("Thomsonite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Wollastonite#CaSiO3;M 117.1 g/mol +-start +1 name$ = "Wollastonite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 700 #mol.m-2.s-1 +1001 Ab = 20 #mol.m-2.s-1 +1003 Ea = 56000 #J.mol-1 +1004 Eb = 52000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.4 +1009 nb = 0.15 +1010 Sig = 1 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S +2009 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR("Wollastonite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Zoisite#Ca2Al3(SiO4)3OH;M 457.1 g/mol +-start +1 name$ = "Zoisite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##----------------- Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 if (SR (name$) < 1) Then GoTo 5000 else goto 1000# warning no dissolution reaction +200 if (SR (name$) > 1) Then GoTo 5000 else goto 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.09 #mol.m-2.s-1 +1001 An = 5.13e-5 #mol.m-2.s-1 +1002 Ab = 1.40e-9 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1004 En = 43200 #J.mol-1 +1005 Eb = 42300 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = act("H+") +1008 na = 0.30 +1009 nb = -0.4 +1010 Sig = 3 + #rate equations +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(ACTI^na )* S +2002 rplusn = An* (exp(-En/ (R * Tk)))* S +2003 rplusb = Ab* (exp(-Eb/ (R * Tk)))*(ACTI^nb )* S +2009 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR("Zoisite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +#### Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals############################### + +Anglesite #PbSO4; M 303.264 g/mol +-start +1 name$ = "Anglesite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.0e-2 #mol.m-2.s-1 +1002 Ab = 2e-14 #mol.m-2.s-1 +1003 Ea = 26000 #J.mol-1 +1005 Eb = 26000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.11 +1009 nb = -1.0 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR ("Anglesite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Anhydrite #CaSO4; M 136.14 g/mol +-start +1 name$ = "Anhydrite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.30e3 #mol.m-2.s-1 +1003 Ea = 37700 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.11 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Anhydrite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Fluorapatite #Ca5(PO4)3F ; M 504.302 g/mol +-start +1 name$ = "Fluorapatite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 80 #mol.m-2.s-1 +1002 Ab = 3e-2 #mol.m-2.s-1 +1003 Ea = 43000 #J.mol-1 +1005 Eb = 43000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.8 +1009 nb = 0.2 +1010 Sig = 5 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR ("Fluorapatite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Hydroxyapatite #Ca5(OH)(PO4)3 ; M 502.31 g/mol +-start +1 name$ = "Hydroxyapatite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 80 #mol.m-2.s-1 +1002 Ab = 3e-2 #mol.m-2.s-1 +1003 Ea = 43000 #J.mol-1 +1005 Eb = 43000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.8 +1009 nb = 0.2 +1010 Sig = 5 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR ("Hydroxyapatite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Barite #BaSO4 ; M 233.404 g/mol +-start +1 name$ = "Barite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 2.5e-3 #mol.m-2.s-1 +1003 Ea = 26000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.11 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Barite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Boehmite #AlO2H : M 59.988 g/mol +-start +1 name$ = "Boehmite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 2.85 #mol.m-2.s-1 +1001 An = 4.2e-3 #mol.m-2.s-1 +1002 Ab = 5.4e-11 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 60000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 1.0 +1009 nb = -1 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Boehmite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Brucite #Mg(OH)2 ; M 58.32 g/mol +-start +1 name$ = "Brucite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.2e4 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.19 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Brucite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Celestite #SrSO4 ; M 183.684 g/mol +-start +1 name$ = "Celestite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 3.8e-2 #mol.m-2.s-1 +1003 Ea = 24000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.11 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Celestite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Diaspore #AlHO2 : M 59.99 g/mol +-start +1 name$ = "Diaspore" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 2.85 #mol.m-2.s-1 +1001 An = 4.2e-3 #mol.m-2.s-1 +1002 Ab = 5.4e-11 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 60000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 1.0 +1009 nb = -1.0 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Diaspore")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Fluorite #CaF2 ; M 78.075 g/mol +-start +1 name$ = "Fluorite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.2e6 #mol.m-2.s-1 +1003 Ea = 75000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.12 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Fluorite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Gibbsite #Al(OH)3 : M 78.00 g/mol +-start +1 name$ = "Gibbsite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 20.0 #mol.m-2.s-1 +1001 An = 3.0e-2 #mol.m-2.s-1 +1002 Ab = 3.0e-10 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1004 En = 60000 #J.mol-1 +1005 Eb = 60000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 1.0 +1009 nb = -1.0 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Gibbsite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Gypsum #CaSO4:2H2O : M 172.17 g/mol +-start +1 name$ = "Gypsum" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.8e4 #mol.m-2.s-1 +1003 Ea = 37700 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.11 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Gypsum")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Halite #NaCl : M 58.44 g/mol +-start +1 name$ = "Halite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1001 An = 3.3e-4 #mol.m-2.s-1 +1004 En = -22340 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1010 Sig = 1 + #rate equation +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2003 rplus =rplusn +3000 rate = rplus * (1 - (SR ("Halite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Monazite-Ce #CePO4 : M 235.087 g/mol +-start +1 name$ = "Monazite-Ce" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.0e-4 #mol.m-2.s-1 +1001 An = 1.0e-7 #mol.m-2.s-1 +1002 Ab = 1.2e-11 #mol.m-2.s-1 +1003 Ea = 43000 #J.mol-1 +1004 En = 43000 #J.mol-1 +1005 Eb = 43000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.7 +1009 nb = -0.5 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2001 rplusn = An * exp(-En/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusn + rplusb +3000 rate = rplus * (1 - (SR ("Monazite-Ce")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Periclase #MgO : M 40.304 g/mol +-start +1 name$ = "Periclase" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 1.2e4 #mol.m-2.s-1 +1003 Ea = 60000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.19 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Periclase")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Pyromorphite #Pb5(PO4)3Cl ; M 1356.365 g/mol +-start +1 name$ = "Pyromorphite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 58 #mol.m-2.s-1 +1003 Ea = 43000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.68 +1010 Sig = 5 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2003 rplus = rplusa +3000 rate = rplus * (1 - (SR ("Pyromorphite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +Variscite #AlPO4:2H2O ; M 157.983 g/mol +-start +1 name$ = "Variscite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction +##------------------Kinetic calculation---------------------## + # parameters +1000 Aa = 5.0e-4 #mol.m-2.s-1 +1002 Ab = 2.4e-7 #mol.m-2.s-1 +1003 Ea = 43000 #J.mol-1 +1005 Eb = 43000 #J.mol-1 +1006 R = 8.314 #J.deg-1.mol-1 +1007 ACTI = ACT ("H+") +1008 na = 0.3 +1009 nb = -0.3 +1010 Sig = 1 + #rate equation +2000 rplusa = Aa * ACTI^na * exp(-Ea/ (R * Tk)) * S +2002 rplusb = Ab * ACTI^nb * exp(-Eb/ (R * Tk)) * S +2003 rplus = rplusa + rplusb +3000 rate = rplus * (1 - (SR ("Variscite")^(1/Sig))) +4000 moles = rate * time +5000 save moles +-end + +## carbonates + +Aragonite #CaCO3; M 100.0869 g/mol +-start +1 name$ = "Aragonite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =11.025# mol.m-2.s-1 +1001 Ac = 122.5 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =1 +1008 kc =160 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Aragonite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Calcite #CaCO3; M 100.0869 g/mol +-start +1 name$ = "Calcite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =5.625# mol.m-2.s-1 +1001 Ac = 62.5 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =1 +1008 kc =160 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Calcite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Cerussite #PbCO3; M 267.2089 g/mol +-start +1 name$ = "Cerussite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =2.55# mol.m-2.s-1 +1001 Ac = 45.45 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =1 +1008 kc =160 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Cerussite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Dawsonite # NaAlCO3(OH)2 : M 144.0 g/mol +-start +1 name$ = "Dawsonite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =1.6e5# mol.m-2.s-1 +1001 Ac = 0.3 # mol.m-2.s-1 +1002 Ea =55000# J/mol +1003 Eac =55000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =1 +1008 kc =0 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Dawsonite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Dolomite # CaMg(CO3)2: M 184.40 g/mol !!! +-start +1 name$ = "Dolomite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =1.2e-3# mol.m-2.s-1 +1001 Ac = 650 # mol.m-2.s-1 +1002 Ea =10000# J/mol +1003 Eac =65000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1.9 +1007 na =0.5 +1008 kc =160 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Dolomite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Gaspite # NiCO3: M 118.702 g/mol +-start +1 name$ = "Gaspite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =2.6e-6# mol.m-2.s-1 +1001 Ac = 6.73e-3 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 3.73 +1007 na =0.55 +1008 kc =1000 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Gaspite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Magnesite # MgCO3: M 84.314 g/mol +-start +1 name$ = "Magnesite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =5e-4# mol.m-2.s-1 +1001 Ac = 2.7e-2 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =45000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 3.94 +1007 na =0.66 +1008 kc =380 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Magnesite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Otavite # CdCO3: M 172.419 g/mol +-start +1 name$ = "Otavite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =1.02# mol.m-2.s-1 +1001 Ac = 11.36 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =1 +1008 kc =160 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Otavite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Rhodochrosite #MnCO3 : M 114.95 g/mol +-start +1 name$ = "Rhodochrosite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =2.28e-3# mol.m-2.s-1 +1001 Ac = 0.4 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 4.65 +1007 na =0.5 +1008 kc =1000 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Rhodochrosite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +Siderite # FeCO3: M 115.856 g/mol !!! +-start +1 name$ = "Siderite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =2e-3# mol.m-2.s-1 +1001 Ac = 0.2 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 4 +1007 na =0.7 +1008 kc =160 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Siderite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Smithsonite # ZnCO3: M 125.399 g/mol !!! +-start +1 name$ = "Smithsonite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =1.94# mol.m-2.s-1 +1001 Ac = 8.89 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 2 +1007 na =1 +1008 kc =200 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Smithsonite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Strontianite # ZnCO3: M 125.399 g/mol +-start +1 name$ = "Strontianite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =2.2e-3# mol.m-2.s-1 +1001 Ac = 8.89 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =1 +1008 kc =240 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Strontianite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + + +Witherite # BaCO3: M 197.349 g/mol !!! +-start +1 name$ = "Witherite" +2 if (PARM(1) = 0) then goto 3 else goto 5 +3 if PARM(3) = 0 then S = PARM(2) * m * GFW(PHASE_FORMULA(name$)) else S = m0 * ((m/m0)^(2/3)) * GFW(PHASE_FORMULA(name$)) * PARM(2) +4 GOTO 100 +5 S = PARM(2)*TOT("water") +##-----------------Dissolution and precipitation options---------------------## +100 if (PARM(4) = 0) then goto 1000 else goto 110 +110 if (PARM(4) = 1) Then GoTo 150 else goto 200 # +150 If (SR (name$) < 1) Then GoTo 5000 else GoTO 1000 # warning no dissolution reaction +200 If (SR (name$) > 1) Then GoTo 5000 else GoTO 1000 # warning no precipitation reaction# +##------------------Kinetic calculation---------------------## + #Parameters +1000 Aa =35# mol.m-2.s-1 +1001 Ac = 12 # mol.m-2.s-1 +1002 Ea =16000# J/mol +1003 Eac =48000# J/mol +1004 R = 8.314 #J.deg-1.mol-1 +1006 Sig = 1 +1007 na =1 +1008 kc =160 +1009 act_c = act("HCO3-")+act("CO3-2") +1010 carb_term = 1-(kc*act_c)/(1+kc*act_c) +2000 rplusa = Aa* (exp(-Ea/ (R * Tk)))*(act("H+")^na)* S +2001 rplusc = Ac* (exp(-Eac/ (R * Tk)))*carb_term +2002 rplus = rplusa + rplusc +4000 rate = rplus * (1 - SR("Witherite")^(1/Sig)) +5000 moles = rate * time +6000 save moles +-end + +###! + + + From 5146dd686e295681c78dc7f775ab22efa6f84ed6 Mon Sep 17 00:00:00 2001 From: "Charlton, Scott R" Date: Thu, 22 Aug 2024 17:10:38 -0600 Subject: [PATCH 43/57] Added Kinec_v3.dat to distribution Updated RELEASE.TXT for IPhreeqc --- CMakeLists.txt | 1 + Makefile.am | 1 + 2 files changed, 2 insertions(+) diff --git a/CMakeLists.txt b/CMakeLists.txt index 2bc7947d..75d594f5 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -6,6 +6,7 @@ set(phreeqc_DATABASE core10.dat frezchem.dat iso.dat + Kinec_v3.dat Kinec.v2.dat llnl.dat minteq.dat diff --git a/Makefile.am b/Makefile.am index ad40b735..abe19d83 100644 --- a/Makefile.am +++ b/Makefile.am @@ -14,6 +14,7 @@ DATABASE=\ core10.dat\ frezchem.dat\ iso.dat\ + Kinec_v3.dat\ Kinec.v2.dat\ llnl.dat\ minteq.dat\ From dc8e003f6a32007050e722ec71fe0ceaab51de14 Mon Sep 17 00:00:00 2001 From: Mike Taves Date: Fri, 13 Sep 2024 22:01:44 +1200 Subject: [PATCH 44/57] Fix typos --- Kinec.v2.dat | 2 +- Kinec_v3.dat | 8 ++++---- OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat | 2 +- OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat | 2 +- ...LM_BRGM_database_phreeqc_ThermoddemV1.10_06Jun2017.dat | 4 ++-- OtherDatabases/THEREDA_2020_PHRQ.dat | 8 ++++---- OtherDatabases/ThermoChimie_PhreeqC_SIT_electron_v10a.dat | 8 ++++---- OtherDatabases/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat | 8 ++++---- OtherDatabases/ThermoddemV1.10_15Dec2020.dat | 4 ++-- .../ThermoChimie_PhreeqC_SIT_electron_v10a.dat | 8 ++++---- .../thermochemie/ThermoChimie_PhreeqC_SIT_oxygen_v10a.dat | 8 ++++---- .../Thermochimie_PhreeqC_Davies_electron_v10a.dat | 8 ++++---- .../Thermochimie_PhreeqC_Davies_oxygen_v10a.dat | 8 ++++---- .../Thermochimie_PhreeqC_eDH_electron_v10a.dat | 8 ++++---- .../thermochemie/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat | 8 ++++---- OtherDatabases/thermochemie/sit.dat | 8 ++++---- PHREEQC_ThermoddemV1.10_15Dec2020.dat | 6 +++--- SIT/ThermoChimie7d_sit_JUNE_2011.dat | 6 +++--- SIT/ThermoSIT.dat | 6 +++--- SIT/sit-total.txt | 6 +++--- core10.dat | 4 ++-- frezchem.dat | 2 +- phreeqc_rates.dat | 2 +- sit.dat | 6 +++--- 24 files changed, 70 insertions(+), 70 deletions(-) diff --git a/Kinec.v2.dat b/Kinec.v2.dat index 3b7166ba..e4c1339b 100644 --- a/Kinec.v2.dat +++ b/Kinec.v2.dat @@ -7407,7 +7407,7 @@ Si1.00Al0.23O2(OH)0.69 + 0.23 OH- = 0.23 Al(OH)4- + SiO2 # Additional phases ##Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals#### # 16 added solids -# The thermodynmaic propeties are from the llnl.data database expet for Gaspite +# The thermodynmaic properties are from the llnl.data database export for Gaspite #------------ diff --git a/Kinec_v3.dat b/Kinec_v3.dat index d782d182..fd613fd7 100644 --- a/Kinec_v3.dat +++ b/Kinec_v3.dat @@ -32,7 +32,7 @@ #KINETICS #Augite_ss # Name of the mineral -# -formula Mg0.45Fe0.275Ca0.275SiO3 1 # Mineral formula ! must be added to run solid soultions. +# -formula Mg0.45Fe0.275Ca0.275SiO3 1 # Mineral formula ! must be added to run solid solutions. # -m0 100 # Initial moles of mineral # -parms 0 0.0088183 0 2 # Four parameters as explained below @@ -57,7 +57,7 @@ # # and # -# Oelkers, E.H., Addassi, M. 2024. A comprehensive and internally consistent mineral dissolution rate database: Part III: Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals. (in preperation) +# Oelkers, E.H., Addassi, M. 2024. A comprehensive and internally consistent mineral dissolution rate database: Part III: Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals. (in preparation) # ********************************************************************* # # Thermodynamics from carbfix.dat (Voigt et al., 2018). @@ -89,7 +89,7 @@ # HOK+98: http://dx.doi.org/10.1016/S0016-7037(97)00219-6 (C2H6(g), C3H8(g)) # Hovis04: http://dx.doi.org/10.2138/am-2004-0111 (NH4-muscovite molar volume) # HSS95: http://dx.doi.org/10.1016/0016-7037(95)00314-P (55 solutes) -# Joh90: Johnson, J.W., 1990, Personal calculation, Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the Haar et al. (1984) equation of state to temperatures < the saturation temperature (99.632 C): Earch Sci. Dept, LLNL, Livermore, CA. (H2O(g)) +# Joh90: Johnson, J.W., 1990, Personal calculation, Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the Haar et al. (1984) equation of state to temperatures < the saturation temperature (99.632 C): Earth Sci. Dept, LLNL, Livermore, CA. (H2O(g)) # Kel60: http://www.worldcat.org/oclc/693388901 (8 gases) # M13: McColm I. J. (2013) Dictionary of Ceramic Science and Engineering, p.72. (CaUO4 molar volume) # Marion+03: http://dx.doi.org/10.1016/S0016-7037(03)00372-7 (FeOH+) @@ -7527,7 +7527,7 @@ Si1.00Al0.23O2(OH)0.69 + 0.23 OH- = 0.23 Al(OH)4- + SiO2 # Additional phases ##Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals#### # 16 added solids -# The thermodynmaic propeties are from the llnl.data database expet for Gaspite +# The thermodynmaic properties are from the llnl.data database export for Gaspite #------------ diff --git a/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat b/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat index 14c26011..1006f59b 100644 --- a/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat +++ b/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat @@ -14,7 +14,7 @@ # update 03.12.2018 - added missing phases: zeoliteP_Ca, chabazite, M075SH, M15SH, zeoliteX, natrolite, zeoliteY # update 08.01.2019 - corrected INFCNA formula and reaction; 23.09.2019 fixed logK to 17.4787 # update 16.01.2019 - fixed a3 parameter from the logK analytical function (wrong converted from A[3]*ln(T) GEMS to -# phreeqc A[3]*log10(T); for phases aded in update update 03.12.2018) +# phreeqc A[3]*log10(T); for phases added in update 03.12.2018) # update 31.03.2022 - added missing C4FeCl2H10 (Fe Friedel's salt ideal composition) and reactions for Fe(OH)3(am) and Fe(OH)3(mic) with original source # Hummel et al. (2002) Nagra/PSI Chemical Thermodynamic Data Base 01/01. Nagra Technical Report NTB 02-16 # diff --git a/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat b/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat index 4bbf109d..c27d0cd5 100644 --- a/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat +++ b/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat @@ -14,7 +14,7 @@ # update 03.12.2018 - added missing phases: zeoliteP_Ca, chabazite, M075SH, M15SH, zeoliteX, natrolite, zeoliteY # update 08.01.2019 - corrected INFCNA formula and reaction # update 16.01.2019 - fixed a3 parameter from the logK analytical function (wrong converted from A[3]*ln(T) GEMS to -# phreeqc A[3]*log10(T); for phases aded in update update 03.12.2018) +# phreeqc A[3]*log10(T); for phases added in update 03.12.2018) # # for questions contact: Barbara Lothenbach (barbara.lothenbach@empa.ch); G. Dan Miron (dan.miron@psi.ch) diff --git a/OtherDatabases/PKDLM_BRGM_database_phreeqc_ThermoddemV1.10_06Jun2017.dat b/OtherDatabases/PKDLM_BRGM_database_phreeqc_ThermoddemV1.10_06Jun2017.dat index 0a05be58..48cead3a 100644 --- a/OtherDatabases/PKDLM_BRGM_database_phreeqc_ThermoddemV1.10_06Jun2017.dat +++ b/OtherDatabases/PKDLM_BRGM_database_phreeqc_ThermoddemV1.10_06Jun2017.dat @@ -12434,7 +12434,7 @@ References # 08bas/pet Basciano L.C., Peterson R.C. (2008) Amer. Mineral., 93, 853-862 # 08bla Blanc P. (2008) : Thermoddem - Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de fer. Rapport final. Rapport BRGM/RP-56587-FR, 70p. # 08gai Gailhanou H. (2008) : Thermochimie : Acquisition des proprietes thermodynamiques sur une berthierine et revision des donnees sur les mineraux argileux. Rapport final BRGM/RP-56838-FR -# 08las Lassin A., 2008, personnal calculations. +# 08las Lassin A., 2008, personal calculations. # 08per/pok Perfetti E., Pokrovski G., Ballerat-Busserolles K., Majer V., Gibert F. (2008) Densities and heat capacities of aqueous arsenious and arsenic acid solutions to 350 C and 300 bar, and revised thermodynamic properties of As(OH)3(aq), AsO(OH)3(aq) and iron sulfarsenide minerals. Geochimica et Cosmochimica Acta 72, 713-731 # 08sch/lot Schmidt, T., Lothenbach, B., Romer, M., Scrivener, K.L., Rentsch, D., Figi, R. (2008), A thermodynamic and experimental study of the conditions of thaumasite formation, Cement and Concrete Research, 38(3), 337-349. # 08vie Vieillard P., 2008. Estimation des entropies et capacites calorifiques des zeolithes. Rapport CNRS-Hydrasa 2008, 29 p. @@ -12814,7 +12814,7 @@ References # 15bla/vie Blanc, P., Vieillard, P., Gailhanou, H., Gaboreau, S., Gaucher, E.C., Fialips, C.I., Made, B., Giffaut, E., 2015. A generalized model for predicting the thermodynamic properties of clay minerals. American Journal of Science 315, 734-780. # 17bbla Blanc P., 2017 D3E/BGE N 2017-077 (Compte-rendu de reunion), 17 p. # 16bla Blanc P., (2016) Biomore WP1 progress report -# 17roo/vie Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submited +# 17roo/vie Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submitted # 07pow/bro Powell, K.J., Brown, P.L., Byrne, R.H., Gadja, T., Hefter, G., Sjoberg, S., Wanner, H., 2007. Chemical speciation of environmentally significant metals with inorganic ligands Part 2 : The Cu[2+]-OH[-], Cl[-], CO[3][2-], SO[4][2-], and PO[4][3-] systems : (IUPAC Technical Report). Pure and applied chemistry, USA. # 00pui Puigdomenech, I., 2000. Thermodynamic data for copper: implications for the corrosion of copper under repository conditions, SKB report. SKB/Swedish Nuclear Fuel and Waste Management, p. 96. # 09xio Xiong, Y., 2009. The aqueous geochemistry of thallium: speciation and solubility of thallium in low temperature systems. Environmental Chemistry 6, 441-451. diff --git a/OtherDatabases/THEREDA_2020_PHRQ.dat b/OtherDatabases/THEREDA_2020_PHRQ.dat index ab7f5160..b0ac7e7a 100644 --- a/OtherDatabases/THEREDA_2020_PHRQ.dat +++ b/OtherDatabases/THEREDA_2020_PHRQ.dat @@ -1936,7 +1936,7 @@ K+ = K+ # calculation mode: Entered # datatype category: R (Reaction Data) # evaluation data quality, data class, data source: 1, 1, 4 - # data description: Application of the chemcial model of Th(IV); Pu(IV) complex could not be identified by EXAFS + # data description: Application of the chemical model of Th(IV); Pu(IV) complex could not be identified by EXAFS # contrary to the Th(IV) complex (and the Zr(IV) complex Ca3[Zr(OH)6]4+) which could be identified and # characterized by EXAFS measurements # LOGK298 value reference: FEL/NEC2010 @@ -2672,7 +2672,7 @@ PHASES # S298 = 669 J mol-1 K-1, GUI/FAN2003 - # pcon description (Al(OH)3(am)): amorphous Al(OH)3 as decribed in CEMDATA07 original reaction in CEMDATA07 with LOGK298 = 0.24 + # pcon description (Al(OH)3(am)): amorphous Al(OH)3 as described in CEMDATA07 original reaction in CEMDATA07 with LOGK298 = 0.24 Al(OH)3(am) 1 Al(OH)3 = +1.00000000 Al(OH)4- -1.00000000 H2O +1.00000000 H+ log_k -13.759 @@ -19892,7 +19892,7 @@ O2 Na+ Mg+2 -0.01709 # Volume: 40 # Page: 980-990 # Doi: 10.1016/j.jct.2008.02.006 -# Puburl: hhttp://www.sciencedirect.com/science/article/pii/S0021961408000426ttp://www.sciencedirect.com/science/article/B6WHM-4RW43BP-3/2/8053c8459b4ca70d64e52142d205fde6 +# Puburl: http://www.sciencedirect.com/science/article/pii/S0021961408000426ttp://www.sciencedirect.com/science/article/B6WHM-4RW43BP-3/2/8053c8459b4ca70d64e52142d205fde6 # YOU/BAT1981 # Type: Book @@ -20187,7 +20187,7 @@ O2 Na+ Mg+2 -0.01709 # STE/HOO1944 # Type: Journal # Language: English -# Title: The heat capacity of potassium dihydrogen phosphate from 15 to 300K. The anormaly at the curie temperature +# Title: The heat capacity of potassium dihydrogen phosphate from 15 to 300K. The anomaly at the curie temperature # Author: Hooley, J. G., Stephenson, C. C. # Pubname: Journal of the American Chemical Society # Year: 1944 diff --git a/OtherDatabases/ThermoChimie_PhreeqC_SIT_electron_v10a.dat b/OtherDatabases/ThermoChimie_PhreeqC_SIT_electron_v10a.dat index 20f07abd..ea7b3956 100644 --- a/OtherDatabases/ThermoChimie_PhreeqC_SIT_electron_v10a.dat +++ b/OtherDatabases/ThermoChimie_PhreeqC_SIT_electron_v10a.dat @@ -3459,7 +3459,7 @@ SOLUTION_SPECIES -analytic 7.78E+0 0E+0 0E+0 0E+0 0E+0 1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 - log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) + log_k 1.210 #09RAO/TIA1 (Calculated using SIT) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 @@ -6201,7 +6201,7 @@ SOLUTION_SPECIES -analytic 2.42556E+0 0E+0 -2.24374E+3 0E+0 0E+0 1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 - log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.210 #Estimated by correlation with An(VI) in function of ionic radii # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 @@ -7659,7 +7659,7 @@ SOLUTION_SPECIES -analytic 9.73237E+0 0E+0 -9.84603E+2 0E+0 0E+0 1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 - log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 + log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 @@ -10771,7 +10771,7 @@ Cm = 3.000e- + 1.000Cm+3 Cm2(CO3)3(am) Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 - log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) + log_k -33.900 #estimated in analogy with Ln(III) and Am(III) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 diff --git a/OtherDatabases/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat b/OtherDatabases/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat index 0345012f..91c37a9e 100644 --- a/OtherDatabases/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat +++ b/OtherDatabases/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat @@ -3430,7 +3430,7 @@ SOLUTION_SPECIES 1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 -llnl_gamma 5.7 - log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) + log_k 1.210 #09RAO/TIA1 (Calculated using SIT) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 @@ -6692,7 +6692,7 @@ SOLUTION_SPECIES 1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 -llnl_gamma 3.4 - log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.210 #Estimated by correlation with An(VI) in function of ionic radii # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 @@ -8393,7 +8393,7 @@ SOLUTION_SPECIES 1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 -llnl_gamma 5.7 - log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 + log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 @@ -11759,7 +11759,7 @@ Cm = 1.000Cm+3 + 1.500H2O - 3.000H+ - 0.750O2 Cm2(CO3)3(am) Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 - log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) + log_k -33.900 #estimated in analogy with Ln(III) and Am(III) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 diff --git a/OtherDatabases/ThermoddemV1.10_15Dec2020.dat b/OtherDatabases/ThermoddemV1.10_15Dec2020.dat index f54b5211..bac2673f 100644 --- a/OtherDatabases/ThermoddemV1.10_15Dec2020.dat +++ b/OtherDatabases/ThermoddemV1.10_15Dec2020.dat @@ -12554,7 +12554,7 @@ References # 08bas/pet Basciano L.C., Peterson R.C. (2008) Amer. Mineral., 93, 853-862 # 08bla Blanc P. (2008) : Thermoddem - Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de fer. Rapport final. Rapport BRGM/RP-56587-FR, 70p. # 08gai Gailhanou H. (2008) : Thermochimie : Acquisition des proprietes thermodynamiques sur une berthierine et revision des donnees sur les mineraux argileux. Rapport final BRGM/RP-56838-FR -# 08las Lassin A., 2008, personnal calculations. +# 08las Lassin A., 2008, personal calculations. # 08per/pok Perfetti E., Pokrovski G., Ballerat-Busserolles K., Majer V., Gibert F. (2008) Densities and heat capacities of aqueous arsenious and arsenic acid solutions to 350 C and 300 bar, and revised thermodynamic properties of As(OH)3(aq), AsO(OH)3(aq) and iron sulfarsenide minerals. Geochimica et Cosmochimica Acta 72, 713-731 # 08sch/lot Schmidt, T., Lothenbach, B., Romer, M., Scrivener, K.L., Rentsch, D., Figi, R. (2008), A thermodynamic and experimental study of the conditions of thaumasite formation, Cement and Concrete Research, 38(3), 337-349. # 08vie Vieillard P., 2008. Estimation des entropies et capacites calorifiques des zeolithes. Rapport CNRS-Hydrasa 2008, 29 p. @@ -12588,7 +12588,7 @@ References # 17abla Blanc P. (2017) Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de thallium. Rapport final. Rapport BRGM 66385-FR. # 17bbla Blanc P. (2017) - Thermoddem : Update for the 2017 version. Report BRGM/RP-66811-FR, 20 p. # 17gai/vie Gailhanou, H., Vieillard, P., Blanc, P., Lassin, A., Denoyel, R., Bloch, E., De Weireld, G., Claret, F., Fialips, C.I., Made, B., Giffaut, E., 2017. Methodology for determining the thermodynamic properties of hydration of Na-smectite considering the energetic contribution of capillary water. Applied Geochemistry. -# 18roo/vie Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submited +# 18roo/vie Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submitted # 18nea NEA, 2018. Forthcoming TDB selection on cement minerals # 18sig SIGARRR, 2018. Forthcoming results from the project. # 33dan D'Ans J., 1933. Die Losegleichgewichte der Systeme der Salze ozeanischer Salzablagerungen. Kaliorschungs Anstalt GmbH, Berlin Verlagsgesellschaft fur Ackerbau MBH, Berlin SW11 diff --git a/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_electron_v10a.dat b/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_electron_v10a.dat index 20f07abd..ea7b3956 100644 --- a/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_electron_v10a.dat +++ b/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_electron_v10a.dat @@ -3459,7 +3459,7 @@ SOLUTION_SPECIES -analytic 7.78E+0 0E+0 0E+0 0E+0 0E+0 1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 - log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) + log_k 1.210 #09RAO/TIA1 (Calculated using SIT) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 @@ -6201,7 +6201,7 @@ SOLUTION_SPECIES -analytic 2.42556E+0 0E+0 -2.24374E+3 0E+0 0E+0 1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 - log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.210 #Estimated by correlation with An(VI) in function of ionic radii # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 @@ -7659,7 +7659,7 @@ SOLUTION_SPECIES -analytic 9.73237E+0 0E+0 -9.84603E+2 0E+0 0E+0 1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 - log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 + log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 @@ -10771,7 +10771,7 @@ Cm = 3.000e- + 1.000Cm+3 Cm2(CO3)3(am) Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 - log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) + log_k -33.900 #estimated in analogy with Ln(III) and Am(III) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 diff --git a/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_oxygen_v10a.dat b/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_oxygen_v10a.dat index c34f5eee..ce39a40d 100644 --- a/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_oxygen_v10a.dat +++ b/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_oxygen_v10a.dat @@ -3459,7 +3459,7 @@ SOLUTION_SPECIES -analytic 7.78E+0 0E+0 0E+0 0E+0 0E+0 1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 - log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) + log_k 1.210 #09RAO/TIA1 (Calculated using SIT) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 @@ -6201,7 +6201,7 @@ SOLUTION_SPECIES -analytic 2.42556E+0 0E+0 -2.24374E+3 0E+0 0E+0 1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 - log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.210 #Estimated by correlation with An(VI) in function of ionic radii # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 @@ -7659,7 +7659,7 @@ SOLUTION_SPECIES -analytic 9.73237E+0 0E+0 -9.84603E+2 0E+0 0E+0 1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 - log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 + log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 @@ -10771,7 +10771,7 @@ Cm = 1.000Cm+3 + 1.500H2O - 3.000H+ - 0.750O2 Cm2(CO3)3(am) Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 - log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) + log_k -33.900 #estimated in analogy with Ln(III) and Am(III) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 diff --git a/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_electron_v10a.dat b/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_electron_v10a.dat index 84432838..9fad9dab 100644 --- a/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_electron_v10a.dat +++ b/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_electron_v10a.dat @@ -3430,7 +3430,7 @@ SOLUTION_SPECIES 1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 #-llnl_gamma 5.7 - log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) + log_k 1.210 #09RAO/TIA1 (Calculated using SIT) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 @@ -6692,7 +6692,7 @@ SOLUTION_SPECIES 1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 #-llnl_gamma 3.4 - log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.210 #Estimated by correlation with An(VI) in function of ionic radii # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 @@ -8393,7 +8393,7 @@ SOLUTION_SPECIES 1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 #-llnl_gamma 5.7 - log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 + log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 @@ -11759,7 +11759,7 @@ Cm = 3.000e- + 1.000Cm+3 Cm2(CO3)3(am) Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 - log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) + log_k -33.900 #estimated in analogy with Ln(III) and Am(III) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 diff --git a/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_oxygen_v10a.dat b/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_oxygen_v10a.dat index db5f492b..5b446588 100644 --- a/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_oxygen_v10a.dat +++ b/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_oxygen_v10a.dat @@ -3430,7 +3430,7 @@ SOLUTION_SPECIES 1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 #-llnl_gamma 5.7 - log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) + log_k 1.210 #09RAO/TIA1 (Calculated using SIT) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 @@ -6692,7 +6692,7 @@ SOLUTION_SPECIES 1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 #-llnl_gamma 3.4 - log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.210 #Estimated by correlation with An(VI) in function of ionic radii # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 @@ -8393,7 +8393,7 @@ SOLUTION_SPECIES 1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 #-llnl_gamma 5.7 - log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 + log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 @@ -11759,7 +11759,7 @@ Cm = 1.000Cm+3 + 1.500H2O - 3.000H+ - 0.750O2 Cm2(CO3)3(am) Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 - log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) + log_k -33.900 #estimated in analogy with Ln(III) and Am(III) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 diff --git a/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_electron_v10a.dat b/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_electron_v10a.dat index 68c80f96..0d812de2 100644 --- a/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_electron_v10a.dat +++ b/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_electron_v10a.dat @@ -3430,7 +3430,7 @@ SOLUTION_SPECIES 1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 -llnl_gamma 5.7 - log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) + log_k 1.210 #09RAO/TIA1 (Calculated using SIT) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 @@ -6692,7 +6692,7 @@ SOLUTION_SPECIES 1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 -llnl_gamma 3.4 - log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.210 #Estimated by correlation with An(VI) in function of ionic radii # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 @@ -8393,7 +8393,7 @@ SOLUTION_SPECIES 1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 -llnl_gamma 5.7 - log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 + log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 @@ -11759,7 +11759,7 @@ Cm = 3.000e- + 1.000Cm+3 Cm2(CO3)3(am) Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 - log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) + log_k -33.900 #estimated in analogy with Ln(III) and Am(III) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 diff --git a/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat b/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat index 0345012f..91c37a9e 100644 --- a/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat +++ b/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat @@ -3430,7 +3430,7 @@ SOLUTION_SPECIES 1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 -llnl_gamma 5.7 - log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) + log_k 1.210 #09RAO/TIA1 (Calculated using SIT) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 @@ -6692,7 +6692,7 @@ SOLUTION_SPECIES 1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 -llnl_gamma 3.4 - log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.210 #Estimated by correlation with An(VI) in function of ionic radii # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 @@ -8393,7 +8393,7 @@ SOLUTION_SPECIES 1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 -llnl_gamma 5.7 - log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 + log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 @@ -11759,7 +11759,7 @@ Cm = 1.000Cm+3 + 1.500H2O - 3.000H+ - 0.750O2 Cm2(CO3)3(am) Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 - log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) + log_k -33.900 #estimated in analogy with Ln(III) and Am(III) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 diff --git a/OtherDatabases/thermochemie/sit.dat b/OtherDatabases/thermochemie/sit.dat index ff94920a..90697134 100644 --- a/OtherDatabases/thermochemie/sit.dat +++ b/OtherDatabases/thermochemie/sit.dat @@ -3493,7 +3493,7 @@ SOLUTION_SPECIES -analytic 7.78E+0 0E+0 0E+0 0E+0 0E+0 1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 - log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) + log_k 1.210 #09RAO/TIA1 (Calculated using SIT) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 @@ -6277,7 +6277,7 @@ SOLUTION_SPECIES -analytic 2.42573E+0 0E+0 -2.2438E+3 0E+0 0E+0 1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 - log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.210 #Estimated by correlation with An(VI) in function of ionic radii # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 @@ -7740,7 +7740,7 @@ SOLUTION_SPECIES -analytic 9.73237E+0 0E+0 -9.84603E+2 0E+0 0E+0 1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 - log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 + log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 @@ -10648,7 +10648,7 @@ Cm = 1.000Cm+3 + 1.500H2O - 3.000H+ - 0.750O2 Cm2(CO3)3(am) Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 - log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) + log_k -33.900 #estimated in analogy with Ln(III) and Am(III) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 diff --git a/PHREEQC_ThermoddemV1.10_15Dec2020.dat b/PHREEQC_ThermoddemV1.10_15Dec2020.dat index 35f3d2b8..e0899d96 100644 --- a/PHREEQC_ThermoddemV1.10_15Dec2020.dat +++ b/PHREEQC_ThermoddemV1.10_15Dec2020.dat @@ -12554,7 +12554,7 @@ References # 08bas/pet Basciano L.C., Peterson R.C. (2008) Amer. Mineral., 93, 853-862 # 08bla Blanc P. (2008) : Thermoddem - Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de fer. Rapport final. Rapport BRGM/RP-56587-FR, 70p. # 08gai Gailhanou H. (2008) : Thermochimie : Acquisition des proprietes thermodynamiques sur une berthierine et revision des donnees sur les mineraux argileux. Rapport final BRGM/RP-56838-FR -# 08las Lassin A., 2008, personnal calculations. +# 08las Lassin A., 2008, personal calculations. # 08per/pok Perfetti E., Pokrovski G., Ballerat-Busserolles K., Majer V., Gibert F. (2008) Densities and heat capacities of aqueous arsenious and arsenic acid solutions to 350 C and 300 bar, and revised thermodynamic properties of As(OH)3(aq), AsO(OH)3(aq) and iron sulfarsenide minerals. Geochimica et Cosmochimica Acta 72, 713-731 # 08sch/lot Schmidt, T., Lothenbach, B., Romer, M., Scrivener, K.L., Rentsch, D., Figi, R. (2008), A thermodynamic and experimental study of the conditions of thaumasite formation, Cement and Concrete Research, 38(3), 337-349. # 08vie Vieillard P., 2008. Estimation des entropies et capacites calorifiques des zeolithes. Rapport CNRS-Hydrasa 2008, 29 p. @@ -12571,7 +12571,7 @@ References # 11bla/las Blanc P., Lassin A. 2011. Thermoddem report 2011 # 11maj/dra Majzlan J, Drahota P, Filippi M, Novak M, Loun J and Grevel K-D 2011. Thermodynamics of Crystalline iron(III) Arsenates Scorodite, Kankite, and Bukovskyite. Goldschmidt 2011 Conference Abstract 1391 # 11pal/ben Palmer, D.A., Benezeth, P., Wesolowski, D.J., 2011. Solubility of Nickel Oxide and Hydroxide in Water, 14th International Conference on the Properties of Water and Steam, pp. 264-269. -# 11par/cor Parmentier M., Corvisier J., Chiquet P., Parra T. et Sterpenich J. 2011. La modelisation geochimique de la reactivite des gaz annexes co-injectes avec le CO2 : possibilites et limites des codes de calcul via une application. BRGM/RP-60605-FR +# 11par/cor Parmentier M., Corvisier J., Chiquet P., Parra T. et Sterpenich J. 2011. La modelisation geochimique de la reactivite des gaz annexes co-injectes avec le CO2 : possibilities et limites des codes de calcul via une application. BRGM/RP-60605-FR # 11sky Skyllberg, U., 2011. Chemical Speciation of Mercury in Soil and Sediment, Environmental Chemistry and Toxicology of Mercury. John Wiley and Sons, Inc., pp. 219-258. # 11vie/bla Vieillard, P., Blanc, P., Fialips, C.I., Gailhanou, H., Gaboreau, S., 2011. Hydration thermodynamics of the SWy-1 montmorillonite saturated with alkali and alkaline-earth cations: A predictive model. Geochimica et Cosmochimica Acta 75, 5664-5685. doi:10.1016/j.gca.2011.07.014 # 12bla Blanc P., 2012, Mercury associated physical and chemical constants: updating of the THERMODDEM database, IMaHg project, rapport BRGM RP-61299-FR, 32p @@ -12588,7 +12588,7 @@ References # 17abla Blanc P. (2017) Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de thallium. Rapport final. Rapport BRGM 66385-FR. # 17bbla Blanc P. (2017) - Thermoddem : Update for the 2017 version. Report BRGM/RP-66811-FR, 20 p. # 17gai/vie Gailhanou, H., Vieillard, P., Blanc, P., Lassin, A., Denoyel, R., Bloch, E., De Weireld, G., Claret, F., Fialips, C.I., Made, B., Giffaut, E., 2017. Methodology for determining the thermodynamic properties of hydration of Na-smectite considering the energetic contribution of capillary water. Applied Geochemistry. -# 18roo/vie Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submited +# 18roo/vie Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submitted # 18nea NEA, 2018. Forthcoming TDB selection on cement minerals # 18sig SIGARRR, 2018. Forthcoming results from the project. # 33dan D'Ans J., 1933. Die Losegleichgewichte der Systeme der Salze ozeanischer Salzablagerungen. Kaliorschungs Anstalt GmbH, Berlin Verlagsgesellschaft fur Ackerbau MBH, Berlin SW11 diff --git a/SIT/ThermoChimie7d_sit_JUNE_2011.dat b/SIT/ThermoChimie7d_sit_JUNE_2011.dat index 99c2868b..c1839e39 100644 --- a/SIT/ThermoChimie7d_sit_JUNE_2011.dat +++ b/SIT/ThermoChimie7d_sit_JUNE_2011.dat @@ -4633,7 +4633,7 @@ SOLUTION_SPECIES +1.000Sm+3 -1.000H+ +1.000H4(SiO4) = SmSiO(OH)3+2 - log_k -2.62 #Orginal data 07THA/SIN and 96JEN/CHO + log_k -2.62 #Original data 07THA/SIN and 96JEN/CHO #delta_h kJ/mol # # Enthalpy of formation: kJ/mol @@ -8006,7 +8006,7 @@ SOLUTION_SPECIES +1.000NpO2+2 -2.000H+ +2.000H2O = NpO2(OH)2 - log_k -12.21 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.21 #Estimated by correlation with An(VI) in function of ionic radii #delta_h kJ/mol # # Enthalpy of formation: kJ/mol @@ -13232,7 +13232,7 @@ CmOHCO3 = -1.000H+ +1.000CO3-2 +1.000Cm+3 +1.000H2O Cm2(CO3)3(am) Cm2(CO3)3 = +3.000CO3-2 +2.000Cm+3 - log_k -33.9 #estimated in analogy wiht Ln(III) and Am(III) + log_k -33.9 #estimated in analogy with Ln(III) and Am(III) #delta_h kJ/mol # # Enthalpy of formation: kJ/mol diff --git a/SIT/ThermoSIT.dat b/SIT/ThermoSIT.dat index 64464a1b..f368f445 100644 --- a/SIT/ThermoSIT.dat +++ b/SIT/ThermoSIT.dat @@ -4445,7 +4445,7 @@ SOLUTION_SPECIES +1.000Sm+3 -1.000H+ +1.000H4(SiO4) = SmSiO(OH)3+2 - log_k -2.62 #Orginal data 07THA/SIN and 96JEN/CHO + log_k -2.62 #Original data 07THA/SIN and 96JEN/CHO #delta_h kJ/mol # # Enthalpy of formation: kJ/mol @@ -7829,7 +7829,7 @@ SOLUTION_SPECIES +1.000NpO2+2 -2.000H+ +2.000H2O = NpO2(OH)2 - log_k -12.21 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.21 #Estimated by correlation with An(VI) in function of ionic radii #delta_h kJ/mol # # Enthalpy of formation: kJ/mol @@ -12979,7 +12979,7 @@ CmOHCO3 = -1.000H+ +1.000CO3-2 +1.000Cm+3 +1.000H2O Cm2(CO3)3(am) Cm2(CO3)3 = +3.000CO3-2 +2.000Cm+3 - log_k -33.9 #estimated in analogy wiht Ln(III) and Am(III) + log_k -33.9 #estimated in analogy with Ln(III) and Am(III) #delta_h kJ/mol # # Enthalpy of formation: kJ/mol diff --git a/SIT/sit-total.txt b/SIT/sit-total.txt index 8b286c1d..e00bda69 100644 --- a/SIT/sit-total.txt +++ b/SIT/sit-total.txt @@ -4448,7 +4448,7 @@ SOLUTION_SPECIES +1.000Sm+3 -1.000H+ +1.000H4(SiO4) = SmSiO(OH)3+2 - log_k -2.62 #Orginal data 07THA/SIN and 96JEN/CHO + log_k -2.62 #Original data 07THA/SIN and 96JEN/CHO #delta_h kJ/mol # # Enthalpy of formation: kJ/mol @@ -7838,7 +7838,7 @@ SOLUTION_SPECIES +1.000NpO2+2 -2.000H+ +2.000H2O = NpO2(OH)2 - log_k -12.21 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.21 #Estimated by correlation with An(VI) in function of ionic radii #delta_h kJ/mol # # Enthalpy of formation: kJ/mol @@ -13064,7 +13064,7 @@ CmOHCO3 = -1.000H+ +1.000CO3-2 +1.000Cm+3 +1.000H2O Cm2(CO3)3(am) Cm2(CO3)3 = +3.000CO3-2 +2.000Cm+3 - log_k -33.9 #estimated in analogy wiht Ln(III) and Am(III) + log_k -33.9 #estimated in analogy with Ln(III) and Am(III) #delta_h kJ/mol # # Enthalpy of formation: kJ/mol diff --git a/core10.dat b/core10.dat index 5b147d43..ebe2d739 100644 --- a/core10.dat +++ b/core10.dat @@ -36,7 +36,7 @@ # HOK+98: http://dx.doi.org/10.1016/S0016-7037(97)00219-6 (C2H6(g), C3H8(g)) # Hovis04: http://dx.doi.org/10.2138/am-2004-0111 (NH4-muscovite molar volume) # HSS95: http://dx.doi.org/10.1016/0016-7037(95)00314-P (55 solutes) -# Joh90: Johnson, J.W., 1990, Personal calculation, Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the Haar et al. (1984) equation of state to temperatures < the saturation temperature (99.632 C): Earch Sci. Dept, LLNL, Livermore, CA. (H2O(g)) +# Joh90: Johnson, J.W., 1990, Personal calculation, Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the Haar et al. (1984) equation of state to temperatures < the saturation temperature (99.632 C): Earth Sci. Dept, LLNL, Livermore, CA. (H2O(g)) # Kel60: http://www.worldcat.org/oclc/693388901 (8 gases) # M13: McColm I. J. (2013) Dictionary of Ceramic Science and Engineering, p.72. (CaUO4 molar volume) # Marion+03: http://dx.doi.org/10.1016/S0016-7037(03)00372-7 (FeOH+) @@ -6821,4 +6821,4 @@ SO2(g) -P_c 77.67 -Omega 0.251 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf # Extrapol supcrt92 -# Ref WEP+82, Kel60 \ No newline at end of file +# Ref WEP+82, Kel60 diff --git a/frezchem.dat b/frezchem.dat index 6e6097f5..fb7c3434 100644 --- a/frezchem.dat +++ b/frezchem.dat @@ -577,7 +577,7 @@ END # Cold aqueous planetary geochemistry with FREZCHEM: From modeling to the search for life at the limits # Springer, Berlin/Heidelberg. # -#FREZCHEM was later adaped to the present frezchem.dat PHREEQC database by Toner and Sletten (2013): +#FREZCHEM was later adapted to the present frezchem.dat PHREEQC database by Toner and Sletten (2013): # # Toner, J. D., and R. S. Sletten (2013) # The formation of Ca-Cl enriched groundwaters in the Dry Valleys of Antarctica by cation exchange reactions: Field measurements and modeling of reactive transport diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat index 50a5e0d4..c1c818bf 100644 --- a/phreeqc_rates.dat +++ b/phreeqc_rates.dat @@ -2996,7 +2996,7 @@ Wollastonite -6.97 700 56 0.4 0 0 # # 0.34 Mg+2 + 2 X_montm_mg-0.34 = Mg0.34X_montm_mg2 ; log_k -7.416 # -0.297 # # # 0.34 Ca+2 + 2 X_montm_mg-0.34 = Ca0.34X_montm_mg2 ; log_k -8.444 # -0.811 # -# # # The default exchanger X can be used, uncomment the follwing lines +# # # The default exchanger X can be used, uncomment the following lines # # # redefine f_Na in the rate... # # RATES # # Montmorillonite diff --git a/sit.dat b/sit.dat index a14fc99d..91e80e4c 100644 --- a/sit.dat +++ b/sit.dat @@ -3433,7 +3433,7 @@ Eu+3 + 2 Malonate-2 = Eu(Malonate)2- -analytic 77.8E-1 00E+0 00E+0 00E+0 00E+0 Eu+3 + NO3- = Eu(NO3)+2 - log_k 1.21 #09RAO/TIA1 (Calculated usig SIT) + log_k 1.21 #09RAO/TIA1 (Calculated using SIT) -analytic 12.1E-1 00E+0 00E+0 00E+0 00E+0 Eu+3 + Nta-3 = Eu(Nta) @@ -5657,7 +5657,7 @@ NpO2+2 - H+ + H2O = NpO2(OH)+ -analytic 24.25568E-1 00E+0 -22.43748E+2 00E+0 00E+0 NpO2+2 - 2 H+ + 2 H2O = NpO2(OH)2 - log_k -12.21 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.21 #Estimated by correlation with An(VI) in function of ionic radii -analytic -12.21E+0 00E+0 00E+0 00E+0 00E+0 NpO2+ - 2 H+ + 2 H2O = NpO2(OH)2- @@ -6924,7 +6924,7 @@ Sm+3 + 2 F- = SmF2+ -analytic 97.32378E-1 00E+0 -98.46041E+1 00E+0 00E+0 Sm+3 - H+ + H4(SiO4) = SmSiO(OH)3+2 - log_k -2.62 #Orginal data 07THA/SIN and 96JEN/CHO1 + log_k -2.62 #Original data 07THA/SIN and 96JEN/CHO1 -analytic -26.2E-1 00E+0 00E+0 00E+0 00E+0 Sn+2 + Cit-3 = Sn(Cit)- From 24d2c771f3830a122fc3f91d5f0b185c0128bdfb Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Tue, 17 Sep 2024 10:15:25 -0600 Subject: [PATCH 45/57] Tony updated OH- viscosity --- Amm.dat | 14 ++++++++------ phreeqc.dat | 14 ++++++++------ phreeqc_rates.dat | 14 ++++++++------ pitzer.dat | 11 ++++++----- 4 files changed, 30 insertions(+), 23 deletions(-) diff --git a/Amm.dat b/Amm.dat index c7169124..17d8d243 100644 --- a/Amm.dat +++ b/Amm.dat @@ -213,7 +213,7 @@ H2O = OH- + H+ -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 -gamma 3.5 0 -Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1 - -viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH + -viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH -dw 5.27e-9 478 0.8695 2 H2O = O2 + 4 H+ + 4 e- -log_k -86.08 @@ -243,11 +243,13 @@ CO3-2 + 2 H+ = CO2 + H2O -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 -Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171 -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 + -viscosity 6.8e-3 9.03e-2 3.27e-2 0 0 0 0.18 -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 2 CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T -log_k -1.8 -analytical_expression 8.68 -0.0103 -2190 -Vm 14.58 1.84 4.14 -2.46 -3.2 + -viscosity 1.36e-2 0.1806 3.27e-2 0 0 0 0.36 -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O -log_k 41.071 @@ -446,8 +448,8 @@ Mg+2 + F- = MgF+ -delta_h 3.2 kcal -gamma 4.5 0 -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt -Na+ + OH- = NaOH - -log_k -10 # remove this complex +# Na+ + OH- = NaOH + # -log_k -14.7 # remove this complex Na+ + HCO3- = NaHCO3 -log_k -0.06; -delta_h 21 kJ -gamma 0 0.2 @@ -1938,15 +1940,15 @@ END # For details, consult ref. 1. # ============================================================================================= # The viscosity is calculated with a (modified) Jones-Dole equation: -# viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i) +# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i) # Parameters are for calculating the B and D terms: # -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0 # # b0 b1 b2 d1 d2 d3 tan # z_i is absolute charge number, m_i is molality of i # B_i = b0 + b1 exp(-b2 * tc) # fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions -# D_i = d1 + exp(-d2 tc) -# n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 m_i)d^3 / (2 + fI), fI is an ionic strength term. +# D_i = d1 * exp(-d2 tc) +# n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 m_i)^d3) / (2 + fI), fI is an ionic strength term. # For details, consult ref. 4. # # ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 4967. diff --git a/phreeqc.dat b/phreeqc.dat index 04fe478e..9d281f84 100644 --- a/phreeqc.dat +++ b/phreeqc.dat @@ -213,7 +213,7 @@ H2O = OH- + H+ -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 -gamma 3.5 0 -Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1 - -viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH + -viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH -dw 5.27e-9 478 0.8695 2 H2O = O2 + 4 H+ + 4 e- -log_k -86.08 @@ -243,11 +243,13 @@ CO3-2 + 2 H+ = CO2 + H2O -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 -Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171 -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 + -viscosity 6.8e-3 9.03e-2 3.27e-2 0 0 0 0.18 -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 2 CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T -log_k -1.8 -analytical_expression 8.68 -0.0103 -2190 -Vm 14.58 1.84 4.14 -2.46 -3.2 + -viscosity 1.36e-2 0.1806 3.27e-2 0 0 0 0.36 -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O -log_k 41.071 @@ -446,8 +448,8 @@ Mg+2 + F- = MgF+ -delta_h 3.2 kcal -gamma 4.5 0 -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt -Na+ + OH- = NaOH - -log_k -10 # remove this complex +# Na+ + OH- = NaOH + # -log_k -14.7 # remove this complex Na+ + HCO3- = NaHCO3 -log_k -0.06; -delta_h 21 kJ -gamma 0 0.2 @@ -1938,15 +1940,15 @@ END # For details, consult ref. 1. # ============================================================================================= # The viscosity is calculated with a (modified) Jones-Dole equation: -# viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i) +# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i) # Parameters are for calculating the B and D terms: # -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0 # # b0 b1 b2 d1 d2 d3 tan # z_i is absolute charge number, m_i is molality of i # B_i = b0 + b1 exp(-b2 * tc) # fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions -# D_i = d1 + exp(-d2 tc) -# n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 m_i)d^3 / (2 + fI), fI is an ionic strength term. +# D_i = d1 * exp(-d2 tc) +# n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 m_i)^d3) / (2 + fI), fI is an ionic strength term. # For details, consult ref. 4. # # ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 4967. diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat index 50a5e0d4..bd1eb678 100644 --- a/phreeqc_rates.dat +++ b/phreeqc_rates.dat @@ -213,7 +213,7 @@ H2O = OH- + H+ -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 -gamma 3.5 0 -Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1 - -viscosity -1.02e-1 0.189 9.4e-3 -4e-5 0 3.281 -2.053 # < 5 M Li,Na,KOH + -viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH -dw 5.27e-9 478 0.8695 2 H2O = O2 + 4 H+ + 4 e- -log_k -86.08 @@ -243,11 +243,13 @@ CO3-2 + 2 H+ = CO2 + H2O -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 -Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171 -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 + -viscosity 6.8e-3 9.03e-2 3.27e-2 0 0 0 0.18 -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 2 CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T -log_k -1.8 -analytical_expression 8.68 -0.0103 -2190 -Vm 14.58 1.84 4.14 -2.46 -3.2 + -viscosity 1.36e-2 0.1806 3.27e-2 0 0 0 0.36 -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O -log_k 41.071 @@ -446,8 +448,8 @@ Mg+2 + F- = MgF+ -delta_h 3.2 kcal -gamma 4.5 0 -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt -Na+ + OH- = NaOH - -log_k -10 # remove this complex +# Na+ + OH- = NaOH + # -log_k -14.7 # remove this complex Na+ + HCO3- = NaHCO3 -log_k -0.06; -delta_h 21 kJ -gamma 0 0.2 @@ -3128,15 +3130,15 @@ Wollastonite -6.97 700 56 0.4 0 0 # For details, consult ref. 1. # ============================================================================================= # The viscosity is calculated with a (modified) Jones-Dole equation: -# viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i) +# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i) # Parameters are for calculating the B and D terms: # -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0 # # b0 b1 b2 d1 d2 d3 tan # z_i is absolute charge number, m_i is molality of i # B_i = b0 + b1 exp(-b2 * tc) # fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions -# D_i = d1 + exp(-d2 tc) -# n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 m_i)d^3 / (2 + fI), fI is an ionic strength term. +# D_i = d1 * exp(-d2 tc) +# n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 m_i)^d3) / (2 + fI), fI is an ionic strength term. # For details, consult ref. 4. # # ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 4967. diff --git a/pitzer.dat b/pitzer.dat index 0f7579f9..ba90d9e9 100644 --- a/pitzer.dat +++ b/pitzer.dat @@ -132,7 +132,7 @@ H2Sg = H2Sg # H2S H2O = OH- + H+ -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 -Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1 - -viscosity -5.45e-2 0.142 1.45e-2 -3e-5 0 3.231 -1.791 # < 5 M Li,Na,KOH + -viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH -dw 5.27e-9 491 1.851 0 0.3256 CO3-2 + H+ = HCO3- log_k 10.3393; delta_h -3.561 kcal @@ -145,6 +145,7 @@ CO3-2 + 2 H+ = CO2 + H2O delta_h -5.738 kcal -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 -Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171 + -viscosity 1.15e-2 9.82e-2 3.59e-2 0 0 0 0.266 -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 SO4-2 + H+ = HSO4- -log_k 1.988; -delta_h 3.85 kcal @@ -1011,15 +1012,15 @@ END # For details, consult ref. 1. # ============================================================================================= # The viscosity is calculated with a (modified) Jones-Dole equation: -# viscos / viscos_0 = 1 + A Sum(0.5 z_i m_i) + fan (B_i m_i + D_i m_i n_i) +# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i) # Parameters are for calculating the B and D terms: # -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0 -# # b0 b1 b2 d1 d2 d3 tan +# # b0 b1 b2 d1 d2 d3 tan # z_i is absolute charge number, m_i is molality of i # B_i = b0 + b1 exp(-b2 * tc) # fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions -# D_i = d1 + exp(-d2 tc) -# n_i = ((1 + fI)^d3 + ((z_i^2 + z_i) / 2 m_i)d^3 / (2 + fI), fI is an ionic strength term. +# D_i = d1 * exp(-d2 tc) +# n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 m_i)^d3) / (2 + fI), fI is an ionic strength term. # For details, consult ref. 5. # # ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 4967. From 1db6b42f19ffebb2d6ecc3c557e68c92dc13ad82 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Tue, 8 Oct 2024 21:01:57 -0600 Subject: [PATCH 46/57] Changed Lamda to Lambda, but retained backward compatibility --- pitzer.dat | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pitzer.dat b/pitzer.dat index ba90d9e9..508bd1c3 100644 --- a/pitzer.dat +++ b/pitzer.dat @@ -692,7 +692,7 @@ PITZER Mg+2 Na+ 0.07 Na+ Sr+2 0.051 OH- SO4-2 -0.013 --LAMDA +-LAMBDA B(OH)3 Cl- 0.091 B(OH)3 K+ -0.14 B(OH)3 Na+ -0.097 From c1dd17c7b22ee0b289f00a87013e80d974c097cd Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Fri, 1 Nov 2024 15:59:36 -0600 Subject: [PATCH 47/57] Tweaked H+ viscosity in databases, new test cases fig1 and H_HCl_HBr --- Amm.dat | 16 ++++++---------- phreeqc.dat | 12 ++++++------ phreeqc_rates.dat | 16 ++++++---------- pitzer.dat | 16 ++++++---------- 4 files changed, 24 insertions(+), 36 deletions(-) diff --git a/Amm.dat b/Amm.dat index 17d8d243..dfe55cbe 100644 --- a/Amm.dat +++ b/Amm.dat @@ -1,7 +1,3 @@ -# File 1 = C:\GitPrograms\phreeqc3-1\database\Amm.dat, 22/05/2024 19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b -# Created 22 May 2024 19:55:37 -# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts Amm.dat - # PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on: # diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. # Details are given at the end of this file. @@ -67,13 +63,13 @@ SOLUTION_SPECIES H+ = H+ -gamma 9 0 -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4 - -dw 9.31e-9 838 16.315 0 2.376 24.01 0 -# Dw(25 C) dw_T a a2 visc a3 a_v_dif + -dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0 +# Dw(25 C) dw_T a a2 visc a3 a_v_dif # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc -# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif +# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion. -# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 2.376 for H+) -# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm) +# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.206 for H+) +# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.) # a3 = -10 ? ka = DH_B * a * mu^a2 (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.) # -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database) @@ -176,7 +172,7 @@ F- = F- Br- = Br- -gamma 3 0 -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 - -viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.82 + -viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859 -dw 2.09e-9 208 3.5 0 0.5737 Zn+2 = Zn+2 -gamma 5 0 diff --git a/phreeqc.dat b/phreeqc.dat index 9d281f84..dbb3d081 100644 --- a/phreeqc.dat +++ b/phreeqc.dat @@ -67,13 +67,13 @@ SOLUTION_SPECIES H+ = H+ -gamma 9 0 -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4 - -dw 9.31e-9 838 16.315 0 2.376 24.01 0 -# Dw(25 C) dw_T a a2 visc a3 a_v_dif + -dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0 +# Dw(25 C) dw_T a a2 visc a3 a_v_dif # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc -# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif +# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion. -# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 2.376 for H+) -# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm) +# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.206 for H+) +# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.) # a3 = -10 ? ka = DH_B * a * mu^a2 (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.) # -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database) @@ -176,7 +176,7 @@ F- = F- Br- = Br- -gamma 3 0 -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 - -viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.82 + -viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859 -dw 2.09e-9 208 3.5 0 0.5737 Zn+2 = Zn+2 -gamma 5 0 diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat index aa397b64..d709df8b 100644 --- a/phreeqc_rates.dat +++ b/phreeqc_rates.dat @@ -1,7 +1,3 @@ -# File 1 = C:\GitPrograms\phreeqc3-1\database\phreeqc_rates.dat, 24/05/2024 01:41, 3147 lines, 110328 bytes, md5=7fc916311a573d0ad7ce880f996a9bbf -# Created 24 May 2024 01:58:45 -# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts phreeqc_rates.dat - # PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Augmented with kinetic rates for minerals from compilations. Based on: # diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. # Details are given at the end of this file. @@ -67,13 +63,13 @@ SOLUTION_SPECIES H+ = H+ -gamma 9 0 -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4 - -dw 9.31e-9 838 16.315 0 2.376 24.01 0 -# Dw(25 C) dw_T a a2 visc a3 a_v_dif + -dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0 +# Dw(25 C) dw_T a a2 visc a3 a_v_dif # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc -# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif +# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion. -# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 2.376 for H+) -# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm) +# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.206 for H+) +# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.) # a3 = -10 ? ka = DH_B * a * mu^a2 (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.) # -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database) @@ -176,7 +172,7 @@ F- = F- Br- = Br- -gamma 3 0 -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 - -viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.82 + -viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859 -dw 2.09e-9 208 3.5 0 0.5737 Zn+2 = Zn+2 -gamma 5 0 diff --git a/pitzer.dat b/pitzer.dat index 508bd1c3..5b0a9f5a 100644 --- a/pitzer.dat +++ b/pitzer.dat @@ -1,7 +1,3 @@ -# File 1 = C:\GitPrograms\phreeqc3-1\database\pitzer.dat, 22/05/2024 19:46, 1033 lines, 38088 bytes, md5=d70476773ed110a269ebbcaf334f1133 -# Created 22 May 2024 19:49:25 -# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts pitzer.dat - # Pitzer.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution, using # diffusion coefficients of species, molal volumina of aqueous species and minerals, and critical temperatures and pressures of gases used in Peng-Robinson's EOS. # Details are given at the end of this file. @@ -40,13 +36,13 @@ Ntg Ntg 0 Ntg 28.0134 # N2 gas SOLUTION_SPECIES H+ = H+ -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4 - -dw 9.31e-9 823 5.55 0 3.07 24.01 0 -# Dw(25 C) dw_T a a2 visc a3 a_v_dif + -dw 9.31e-9 838 4.02 -1.836 0.415 24.01 0 +# Dw(25 C) dw_T a a2 visc a3 a_v_dif # Dw(TK) = 9.31e-9 * exp(823 / TK - 823 / 298.15) * viscos_0_25 / viscos_0_tc -# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif +# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion. -# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 3.07 for H+) -# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm) +# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.415 for H+) +# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.) # a3 = -10 ? ka = DH_B * a * mu^a2 in DHO. (Define a3 = -10.) # -5 < a3 < 5 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) @@ -107,7 +103,7 @@ B(OH)3 = B(OH)3 -dw 1.1e-9 Br- = Br- -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 - -viscosity -1.16e-2 -5.23e-2 5.54e-2 1.22e-2 0.119 0.9969 0.818 + -viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859 -dw 2.09e-9 208 3.5 0 0.5737 H4SiO4 = H4SiO4 -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt 2*H2O in a1 From e5780c953e04776b2c40ff626b9bd7df7b5ce3b5 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Sat, 9 Nov 2024 10:27:38 -0700 Subject: [PATCH 48/57] GAS_BINARY_PARAMETERS implemented. gas_binary_parameters test case --- phreeqc.dat | 12 +++++++++++- 1 file changed, 11 insertions(+), 1 deletion(-) diff --git a/phreeqc.dat b/phreeqc.dat index dbb3d081..9ead9b54 100644 --- a/phreeqc.dat +++ b/phreeqc.dat @@ -1327,7 +1327,17 @@ Pb(OH)2 389 Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O -log_k 8.15 -delta_h -13.99 kcal - +GAS_BINARY_PARAMETERS +H2O(g) CO2(g) 0.19 +H2O(g) H2S(g) 0.19 +H2O(g) H2Sg(g) 0.19 +H2O(g) CH4(g) 0.49 +H2O(g) Mtg(g) 0.49 +H2O(g) Methane(g) 0.49 +H2O(g) N2(g) 0.49 +H2O(g) Ntg(g) 0.49 +H2O(g) Ethane(g) 0.49 +H2O(g) Propane(g) 0.55 EXCHANGE_MASTER_SPECIES X X- EXCHANGE_SPECIES From a3cbc5d8cd3365a23346d48fca1bd0d3445b905e Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Mon, 11 Nov 2024 09:16:50 -0700 Subject: [PATCH 49/57] Made GAS_BINARY_PARAMETERS backward compatible --- Amm.dat | 12 +++++++++++- phreeqc_rates.dat | 12 +++++++++++- pitzer.dat | 11 +++++++++++ 3 files changed, 33 insertions(+), 2 deletions(-) diff --git a/Amm.dat b/Amm.dat index dfe55cbe..b8cbdf86 100644 --- a/Amm.dat +++ b/Amm.dat @@ -1323,7 +1323,17 @@ Pb(OH)2 389 Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O -log_k 8.15 -delta_h -13.99 kcal - +GAS_BINARY_PARAMETERS +H2O(g) CO2(g) 0.19 +H2O(g) H2S(g) 0.19 +H2O(g) H2Sg(g) 0.19 +H2O(g) CH4(g) 0.49 +H2O(g) Mtg(g) 0.49 +H2O(g) Methane(g) 0.49 +H2O(g) N2(g) 0.49 +H2O(g) Ntg(g) 0.49 +H2O(g) Ethane(g) 0.49 +H2O(g) Propane(g) 0.55 EXCHANGE_MASTER_SPECIES X X- EXCHANGE_SPECIES diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat index d709df8b..fb2715b5 100644 --- a/phreeqc_rates.dat +++ b/phreeqc_rates.dat @@ -1323,7 +1323,17 @@ Pb(OH)2 389 Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O -log_k 8.15 -delta_h -13.99 kcal - +GAS_BINARY_PARAMETERS +H2O(g) CO2(g) 0.19 +H2O(g) H2S(g) 0.19 +H2O(g) H2Sg(g) 0.19 +H2O(g) CH4(g) 0.49 +H2O(g) Mtg(g) 0.49 +H2O(g) Methane(g) 0.49 +H2O(g) N2(g) 0.49 +H2O(g) Ntg(g) 0.49 +H2O(g) Ethane(g) 0.49 +H2O(g) Propane(g) 0.55 EXCHANGE_MASTER_SPECIES X X- EXCHANGE_SPECIES diff --git a/pitzer.dat b/pitzer.dat index 5b0a9f5a..73042e31 100644 --- a/pitzer.dat +++ b/pitzer.dat @@ -783,6 +783,17 @@ PITZER K+ OH- SO4-2 -0.05 Mg+2 Na+ SO4-2 -0.015 Na+ OH- SO4-2 -0.009 +GAS_BINARY_PARAMETERS +H2O(g) CO2(g) 0.19 +H2O(g) H2S(g) 0.19 +H2O(g) H2Sg(g) 0.19 +H2O(g) CH4(g) 0.49 +H2O(g) Mtg(g) 0.49 +H2O(g) Methane(g) 0.49 +H2O(g) N2(g) 0.49 +H2O(g) Ntg(g) 0.49 +H2O(g) Ethane(g) 0.49 +H2O(g) Propane(g) 0.55 EXCHANGE_MASTER_SPECIES X X- EXCHANGE_SPECIES From 6ff8cfe34150e60683b6ceb5c252ae07c211f976 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Mon, 11 Nov 2024 10:39:19 -0700 Subject: [PATCH 50/57] Added documentation for GAS_BINARY_PARAMETERS --- Amm.dat | 3 ++- phreeqc.dat | 3 ++- phreeqc_rates.dat | 3 ++- pitzer.dat | 3 ++- 4 files changed, 8 insertions(+), 4 deletions(-) diff --git a/Amm.dat b/Amm.dat index b8cbdf86..604e8e32 100644 --- a/Amm.dat +++ b/Amm.dat @@ -1914,10 +1914,11 @@ END # PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT). # Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin. # Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS. -# Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are +# These binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are # hard-coded in calc_PR(): # kij CH4 CO2 H2S N2 # H2O 0.49 0.19 0.19 0.49 +# but are overwritten by the data block GAS_BINARY_PARAMETERS of this file. # ============================================================================================= # The molar volumes of solids are entered with # -Vm vm cm3/mol diff --git a/phreeqc.dat b/phreeqc.dat index 9ead9b54..00ca4920 100644 --- a/phreeqc.dat +++ b/phreeqc.dat @@ -1918,10 +1918,11 @@ END # PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT). # Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin. # Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS. -# Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are +# These binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are # hard-coded in calc_PR(): # kij CH4 CO2 H2S N2 # H2O 0.49 0.19 0.19 0.49 +# but are overwritten by the data block GAS_BINARY_PARAMETERS of this file. # ============================================================================================= # The molar volumes of solids are entered with # -Vm vm cm3/mol diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat index fb2715b5..9ee0f4d6 100644 --- a/phreeqc_rates.dat +++ b/phreeqc_rates.dat @@ -3104,10 +3104,11 @@ Wollastonite -6.97 700 56 0.4 0 0 # PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT). # Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin. # Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS. -# Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are +# These binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are # hard-coded in calc_PR(): # kij CH4 CO2 H2S N2 # H2O 0.49 0.19 0.19 0.49 +# but are overwritten by the data block GAS_BINARY_PARAMETERS of this file. # ============================================================================================= # The molar volumes of solids are entered with # -Vm vm cm3/mol diff --git a/pitzer.dat b/pitzer.dat index 73042e31..eb1c87f2 100644 --- a/pitzer.dat +++ b/pitzer.dat @@ -987,10 +987,11 @@ END # PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT). # Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin. # Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS. -# Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are +# These binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are # hard-coded in calc_PR(): # kij CH4 CO2 H2S N2 # H2O 0.49 0.19 0.19 0.49 +# but are overwritten by the data block GAS_BINARY_PARAMETERS of this file. # ============================================================================================= # The molar volumes of solids are entered with # -Vm vm cm3/mol From 1a221cd778c932dbc43f6d7601a3e43985f3e935 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Wed, 20 Nov 2024 14:49:09 -0700 Subject: [PATCH 51/57] (NH4)2SO4 database update from Tony --- Amm.dat | 10 +++++----- phreeqc.dat | 10 +++++----- phreeqc_rates.dat | 10 +++++----- 3 files changed, 15 insertions(+), 15 deletions(-) diff --git a/Amm.dat b/Amm.dat index 604e8e32..d38840e9 100644 --- a/Amm.dat +++ b/Amm.dat @@ -316,11 +316,11 @@ AmmH+ = Amm + H+ -dw 2.28e-9 AmmH+ + SO4-2 = AmmHSO4- #NH4+ + SO4-2 = NH4SO4- - -gamma 6.54 -0.08 - -log_k 1.106; -delta_h 4.3 kcal - -Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339 - -viscosity 0.24 0 0 3.3e-3 -0.1 0.528 0.748 - -dw 1.35e-9 500 12.5 3 -1 + -gamma 2.08 -0.0416 + -log_k 1.211; -delta_h 8.56 kJ + -Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172 + -viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627 + -dw 0.9e-9 100 2.1 2 0 H3BO3 = H2BO3- + H+ -log_k -9.24 -delta_h 3.224 kcal diff --git a/phreeqc.dat b/phreeqc.dat index 00ca4920..01cdbe3c 100644 --- a/phreeqc.dat +++ b/phreeqc.dat @@ -320,11 +320,11 @@ NH4+ = NH3 + H+ -dw 2.28e-9 #AmmH+ + SO4-2 = AmmHSO4- NH4+ + SO4-2 = NH4SO4- - -gamma 6.54 -0.08 - -log_k 1.106; -delta_h 4.3 kcal - -Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339 - -viscosity 0.24 0 0 3.3e-3 -0.1 0.528 0.748 - -dw 1.35e-9 500 12.5 3 -1 + -gamma 2.08 -0.0416 + -log_k 1.211; -delta_h 8.56 kJ + -Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172 + -viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627 + -dw 0.9e-9 100 2.1 2 0 H3BO3 = H2BO3- + H+ -log_k -9.24 -delta_h 3.224 kcal diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat index 9ee0f4d6..2c777a45 100644 --- a/phreeqc_rates.dat +++ b/phreeqc_rates.dat @@ -316,11 +316,11 @@ NH4+ = NH3 + H+ -dw 2.28e-9 #AmmH+ + SO4-2 = AmmHSO4- NH4+ + SO4-2 = NH4SO4- - -gamma 6.54 -0.08 - -log_k 1.106; -delta_h 4.3 kcal - -Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339 - -viscosity 0.24 0 0 3.3e-3 -0.1 0.528 0.748 - -dw 1.35e-9 500 12.5 3 -1 + -gamma 2.08 -0.0416 + -log_k 1.211; -delta_h 8.56 kJ + -Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172 + -viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627 + -dw 0.9e-9 100 2.1 2 0 H3BO3 = H2BO3- + H+ -log_k -9.24 -delta_h 3.224 kcal From bf60c1ca9d528f429086991e96e445f6b3976981 Mon Sep 17 00:00:00 2001 From: Mike Taves Date: Mon, 2 Dec 2024 15:28:05 +1300 Subject: [PATCH 52/57] Fix typos --- OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat | 2 +- OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat | 2 +- OtherDatabases/CEMDATA18.dat | 2 +- OtherDatabases/PSINA_12_07_110615_DAV_s_win.dat | 2 +- 4 files changed, 4 insertions(+), 4 deletions(-) diff --git a/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat b/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat index 1006f59b..02b98dc6 100644 --- a/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat +++ b/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat @@ -24,7 +24,7 @@ SOLUTION_MASTER_SPECIES # -# elemen species alk gfw_formula element_gfw atomic number +# element species alk gfw_formula element_gfw atomic number # diff --git a/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat b/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat index c27d0cd5..37a27609 100644 --- a/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat +++ b/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat @@ -22,7 +22,7 @@ SOLUTION_MASTER_SPECIES # -# elemen species alk gfw_formula element_gfw atomic number +# element species alk gfw_formula element_gfw atomic number # diff --git a/OtherDatabases/CEMDATA18.dat b/OtherDatabases/CEMDATA18.dat index 80be5ba5..961964fc 100644 --- a/OtherDatabases/CEMDATA18.dat +++ b/OtherDatabases/CEMDATA18.dat @@ -18,7 +18,7 @@ SOLUTION_MASTER_SPECIES # -# elemen species alk gfw_formula element_gfw atomic number +# element species alk gfw_formula element_gfw atomic number # diff --git a/OtherDatabases/PSINA_12_07_110615_DAV_s_win.dat b/OtherDatabases/PSINA_12_07_110615_DAV_s_win.dat index 0e6c024f..23d30410 100644 --- a/OtherDatabases/PSINA_12_07_110615_DAV_s_win.dat +++ b/OtherDatabases/PSINA_12_07_110615_DAV_s_win.dat @@ -61,7 +61,7 @@ SOLUTION_MASTER_SPECIES # # # -# elemen species alk gfw_formula element_gfw atomic Disposition Source of data +# element species alk gfw_formula element_gfw atomic Disposition Source of data # number PMATCHC # H H+ -1.0 H 1.008 # 1 Ele NAGRA NTB 91-17 From 20d3a9e5e6e6b2b27c53394ca1eab37b9fdef414 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Sat, 4 Jan 2025 13:13:06 -0700 Subject: [PATCH 53/57] Fixed examples to have fewer warnings. Fixed headers of some database files. Changed some output from warnings to comments. --- Amm.dat | 2 +- Kinec.v2.dat | 2 +- Kinec_v3.dat | 2 +- Tipping_Hurley.dat | 1 - phreeqc.dat | 6 +++--- phreeqc_rates.dat | 2 +- pitzer.dat | 2 +- 7 files changed, 8 insertions(+), 9 deletions(-) diff --git a/Amm.dat b/Amm.dat index d38840e9..c095a395 100644 --- a/Amm.dat +++ b/Amm.dat @@ -1,4 +1,4 @@ -# PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on: +# Amm.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on: # diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. # Details are given at the end of this file. diff --git a/Kinec.v2.dat b/Kinec.v2.dat index e4c1339b..e3cb6865 100644 --- a/Kinec.v2.dat +++ b/Kinec.v2.dat @@ -1,4 +1,4 @@ -# KINEC.v2.dat - last edited April 18, 2024 by MA and EHO. +# Kinec.v2.dat - last edited April 18, 2024 by MA and EHO. # # This database contains the parameters for calculating mineral dissolution rates for primary and secondary silicate minerals using the equations and parameters reported by Hermanska et al. (2022, 2023), # and dissolution rates for other non)-silicate mineral systems using the equations and parameters reported by Oelkers and Addassi (2024, in preparation). diff --git a/Kinec_v3.dat b/Kinec_v3.dat index fd613fd7..8a753756 100644 --- a/Kinec_v3.dat +++ b/Kinec_v3.dat @@ -1,4 +1,4 @@ -# KINEC_v3.dat - last edited July 23, 2024 by MA and EHO. +# Kinec_v3.dat - last edited July 23, 2024 by MA and EHO. # # This database contains the parameters for calculating mineral dissolution rates for primary and secondary silicate minerals using the equations and parameters reported by Hermanska et al. (2022, 2023), # and dissolution rates for other mineral systems using the equations and parameters reported by Oelkers and addassi (2024*). diff --git a/Tipping_Hurley.dat b/Tipping_Hurley.dat index 471fe128..ea61af2b 100644 --- a/Tipping_Hurley.dat +++ b/Tipping_Hurley.dat @@ -2,7 +2,6 @@ # Created 17 May 2024 14:30:44 # c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "Tipping_Hurley.dat" -# $Id: wateq4f.dat 6895 2012-08-21 18:10:05Z dlpark $ # Revised arsenic data from Archer and Nordstrom (2002) SOLUTION_MASTER_SPECIES diff --git a/phreeqc.dat b/phreeqc.dat index 01cdbe3c..d89cef0d 100644 --- a/phreeqc.dat +++ b/phreeqc.dat @@ -1,8 +1,8 @@ -# File 1 = C:\GitPrograms\phreeqc3-1\database\Amm.dat, 22/05/2024 19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b +# File 1 = C:\GitPrograms\phreeqc3-1\database\phreeqc.dat, 22/05/2024 19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b # Created 22 May 2024 19:55:37 -# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts Amm.dat +# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts phreeqc.dat -# PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on: +# phreeqc.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on: # diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. # Details are given at the end of this file. diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat index 2c777a45..2721908d 100644 --- a/phreeqc_rates.dat +++ b/phreeqc_rates.dat @@ -1,4 +1,4 @@ -# PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Augmented with kinetic rates for minerals from compilations. Based on: +# phreeqc_rates.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Augmented with kinetic rates for minerals from compilations. Based on: # diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. # Details are given at the end of this file. diff --git a/pitzer.dat b/pitzer.dat index eb1c87f2..d18b8023 100644 --- a/pitzer.dat +++ b/pitzer.dat @@ -1,4 +1,4 @@ -# Pitzer.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution, using +# pitzer.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution, using # diffusion coefficients of species, molal volumina of aqueous species and minerals, and critical temperatures and pressures of gases used in Peng-Robinson's EOS. # Details are given at the end of this file. From 3cf80a8adfb6e46aef2034c692d5d80b0e65b8aa Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Wed, 12 Feb 2025 21:48:14 -0700 Subject: [PATCH 54/57] Added simela.dat-from Peter de Moel. Fixed bug in write_raw/read_raw GasComp, order of options --- CMakeLists.txt | 1 + Makefile.am | 1 + stimela.dat | 2129 ++++++++++++++++++++++++++++++++++++++++++++++++ 3 files changed, 2131 insertions(+) create mode 100644 stimela.dat diff --git a/CMakeLists.txt b/CMakeLists.txt index 75d594f5..113817fb 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -16,6 +16,7 @@ set(phreeqc_DATABASE phreeqc.dat pitzer.dat sit.dat + stimela.dat Tipping_Hurley.dat wateq4f.dat ) diff --git a/Makefile.am b/Makefile.am index abe19d83..df221e25 100644 --- a/Makefile.am +++ b/Makefile.am @@ -24,5 +24,6 @@ DATABASE=\ phreeqc.dat\ pitzer.dat\ sit.dat\ + stimela.dat\ Tipping_Hurley.dat\ wateq4f.dat diff --git a/stimela.dat b/stimela.dat new file mode 100644 index 00000000..7b06dca3 --- /dev/null +++ b/stimela.dat @@ -0,0 +1,2129 @@ +# stimela.dat (version 3.8.6) (stimela version of phreeqc.dat) +# under development by Peter de Moel (Omnisys) for Stimela platform at Delft University of Technology +# based on: phreeqc.dat (file date 2025-01-07, in IPhreeqcCOM-3.8.6-17100-x64.msi) +# Stimela is focussed on modelling for water and waste water treatment +# Further info on using PHREEQC for water treatment, and PHREEQC in Excel can be found on https://ac4e.omnisys.nl/ + +# list of modifications: +# - added Amm (with master species AmmH+) as used in amm.dat for redox-uncoupled NH3 (for using Tony Appelo's input files) +# - added [N-3] (with master species [N-3]H4+) as alternative for redox-uncoupled Amm (for readable chemical formula) +# - added [Fe+2], [Mn+2] and [N+3] (with master species [Fe+2]+2 , [Mn+2]+2 and [N+3]O2-) for redox-uncoupled Fe+2, Mn+2 and NO2- +# - added [C-4] and [S-2] (with master species [C-4]H4 and H2[S-2]) as alternatives for redox-uncoupled Mtg and Sg) +# - added solid Vaterite (CaCO3) (included in Standard Methods 2330 (2010)) +# - unchanged analytic for solid Calcite (phreeqc 3.7.0. introduced modified version, deviated from Standard Methods 2330 - 2016) +# - modified values for element_gfw according to Abridged Standard Atomic Weights from TSAW 2013 (CIAAW/IUPAC) (https://www.ciaaw.org/abridged-atomic-weights.htm) +# end of list of modifications + +# File 1 = C:\GitPrograms\phreeqc3-1\database\phreeqc.dat, 22/05/2024 19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b +# Created 22 May 2024 19:55:37 +# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts phreeqc.dat + +# phreeqc.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on: +# diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. +# Details are given at the end of this file. + +SOLUTION_MASTER_SPECIES +# Modified acc. TSAW calculated +#element species alk gfw_formula element_gfw # phreeqc.dat (if modified) +# +H H+ -1 H 1.0080 1.008 1,008 +H(0) H2 0 H +H(1) H+ -1 0 +E e- 0 0.0 0 +O H2O 0 O 15.999 # 16 15,999 +O(0) O2 0 O +O(-2) H2O 0 0 +Ca Ca+2 0 Ca 40.078 # 40.08 40,078 +Mg Mg+2 0 Mg 24.305 # 24.312 +Na Na+ 0 Na 22.990 # 22.9898 +K K+ 0 K 39.098 # 39.102 +Fe Fe+2 0 Fe 55.845 # 55.847 +Fe(+2) Fe+2 0 Fe +Fe(+3) Fe+3 -2 Fe +Mn Mn+2 0 Mn 54.938 +Mn(+2) Mn+2 0 Mn +Mn(+3) Mn+3 0 Mn +Al Al+3 0 Al 26.982 # 26.9815 +Ba Ba+2 0 Ba 137.33 # 137.34 +Sr Sr+2 0 Sr 87.62 +Si H4SiO4 0 SiO2 28.085 # 28.0843 +Cl Cl- 0 Cl 35.45 # 35.453 +C CO3-2 2 HCO3 12.011 # 12.0111 12,011 +C(+4) CO3-2 2 HCO3 +C(-4) CH4 0 CH4 +Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.043 # 50.05 50,043 +S SO4-2 0 SO4 32.06 # 32.064 32,06 +S(6) SO4-2 0 SO4 +S(-2) HS- 1 S +N NO3- 0 N 14.007 # 14.0067 14,007 +N(+5) NO3- 0 N +N(+3) NO2- 0 N +N(0) N2 0 N +N(-3) NH4+ 0 N # 14.0067 +# begin modification stimela.dat +# uncommented Amm definitions +Amm AmmH+ 0 AmmH 17.031 # 17,031 +# end modification stimela.dat +B H3BO3 0 B 10.81 +P PO4-3 2 P 30.974 # 30.9738 +F F- 0 F 18.998 # 18.9984 +Li Li+ 0 Li 6.94 # 6.939 +Br Br- 0 Br 79.904 +Zn Zn+2 0 Zn 65.38 # 65.37 +Cd Cd+2 0 Cd 112.41 # 112.4 +Pb Pb+2 0 Pb 207.2 # 207.19 +Cu Cu+2 0 Cu 63.546 +Cu(+2) Cu+2 0 Cu +Cu(+1) Cu+1 0 Cu +# redox-uncoupled gases +Hdg Hdg 0 Hdg 2.016 # H2 gas 2,016 +Oxg Oxg 0 Oxg 31.998 # 32 O2 gas 31,998 +Mtg Mtg 0 Mtg 16.043 # 16.032 CH4 gas 16,043 +Sg H2Sg 0 H2Sg 34.076 # 34.064 H2S gas 34,076 +Ntg Ntg 0 Ntg 28.014 # 28.0134 N2 gas 28,014 +# begin modification stimela.dat +# added redox-uncoupled (inert) elements: [Fe+2], [Mn+2] and [N+3] +[Fe+2] [Fe+2]+2 0 Fe 55.845 +[Mn+2] [Mn+2]+2 0 Mn 54.938 +[N+3] [N+3]O2- 0 N 14.007 +# redox_uncoupled elements Amm (NH3), Mtg (CH4) and Sg (H2S) are not readable chemical formula +# replaced with uniform notation for redox-uncoupled (inert) elements: [N-3], [C-4] and [S-2] +[N-3] [N-3]H4+ 0 NH4 14.007 # Amm = [N-3]H3 +[C-4] [C-4]H4 0 CH4 12.011 # Mtg = [C-4]H4 +[S-2] H2[S-2] 0 H2S 32.06 # Sg = [S-2] +# uniform notation omitted for Oxg (O2), Hdg (H2) and Ntg (N2), to limit modifications from phreeqc.dat +# end modification stimela.dat +SOLUTION_SPECIES +H+ = H+ + -gamma 9 0 + -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4 + -dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0 + # Dw(25 C) dw_T a a2 visc a3 a_v_dif + # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc + # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion. + + # For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.206 for H+) + # a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.) + # a3 = -10 ? ka = DH_B * a * mu^a2 (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.) + # -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database) + + # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT. +e- = e- +H2O = H2O + -dw 2.299e-9 -254 + # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence +Li+ = Li+ + -gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2 + -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138 + -viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl + -dw 1.03e-9 -14 4.03 0.8341 1.679 +Na+ = Na+ + -gamma 4 0.075 + -gamma 4.08 0.082 # halite solubility + -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 + # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 # for densities (rho) when I > 3. + -viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062 + -dw 1.33e-9 75 3.627 0 0.7037 +K+ = K+ + -gamma 3.5 0.015 + -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 + -viscosity 0.116 -0.191 1.52e-2 1.4e-2 2.59e-2 0.9028 + -dw 1.96e-9 254 3.484 0 0.1964 +Mg+2 = Mg+2 + -gamma 5.5 0.2 + -Vm -1.41 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 + -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 + -dw 0.705e-9 -4 5.569 0 1.047 +Ca+2 = Ca+2 + -gamma 5 0.165 + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1 + -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.3 # ref. 4, CaCl2 < 6 M + -dw 0.792e-9 34 5.411 0 1.046 +Sr+2 = Sr+2 + -gamma 5.26 0.121 + -Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97 + -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 + -dw 0.794e-9 149 0.805 1.961 1e-9 0.7876 +Ba+2 = Ba+2 + -gamma 5 0 + -gamma 4 0.153 # Barite solubility + -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 + -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768 + -dw 0.848e-9 174 10.53 0 3 +Fe+2 = Fe+2 + -gamma 6 0 + -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 + -dw 0.719e-9 +Mn+2 = Mn+2 + -gamma 6 0 + -Vm -1.1 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 + -dw 0.688e-9 +Al+3 = Al+3 + -gamma 9 0 + -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353 + -dw 0.559e-9 +H4SiO4 = H4SiO4 + -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt 2*H2O in a1 + -dw 1.1e-9 +Cl- = Cl- + -gamma 3.5 0.015 + -gamma 3.63 0.017 # cf. pitzer.dat + -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 + -viscosity 0 0 0 0 0 0 1 # the reference solute + -dw 2.033e-9 216 3.16 0.2071 0.7432 +CO3-2 = CO3-2 + -gamma 5.4 0 + -Vm 6.09 -2.78 -0.405 -5.3 5.02 0 0.169 101 -1.38e-2 0.9316 + -viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147 + -dw 0.955e-9 -103 2.246 7.13e-2 0.3686 +SO4-2 = SO4-2 + -gamma 5 -0.04 + -Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC + -viscosity -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605 + -dw 1.07e-9 -114 17 6.02e-2 4.94e-2 +NO3- = NO3- + -gamma 3 0 + -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 + -viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381 + -dw 1.9e-9 104 1.11 +# begin modification stimela.dat +# uncommented Amm definitions +AmmH+ = AmmH+ + -gamma 2.5 0 + -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 + -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 + -dw 1.98e-9 203 1.47 2.644 6.81e-2 +# added [N-3]H4+, [N+3]O2-, [Fe+2]+2 and [Mn+2]+2 +[N-3]H4+ = [N-3]H4+ + -gamma 2.5 0 + -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 + -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 + -dw 1.98e-9 203 1.47 2.644 6.81e-2 +[N+3]O2- = [N+3]O2- + -gamma 3 0 + -Vm 5.5864 5.859 3.4472 -3.0212 1.1847 # supcrt + -dw 1.91e-9 +[Fe+2]+2 = [Fe+2]+2 + -gamma 6 0 + -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 + -dw 0.719e-9 +[Mn+2]+2 = [Mn+2]+2 + -gamma 6 0 + -Vm -1.1 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 + -dw 0.688e-9 +# end modification stimela.dat +H3BO3 = H3BO3 + -Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt + -dw 1.1e-9 +PO4-3 = PO4-3 + -gamma 4 0 + -Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 + -dw 0.612e-9 +F- = F- + -gamma 3.5 0 + -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 + -viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586 + -dw 1.46e-9 -36 4.352 +Br- = Br- + -gamma 3 0 + -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 + -viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859 + -dw 2.09e-9 208 3.5 0 0.5737 +Zn+2 = Zn+2 + -gamma 5 0 + -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 + -dw 0.715e-9 +Cd+2 = Cd+2 + -Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1 + -dw 0.717e-9 +Pb+2 = Pb+2 + -Vm -0.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt + -dw 0.945e-9 +Cu+2 = Cu+2 + -gamma 6 0 + -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 + -dw 0.733e-9 +# redox-uncoupled gases +Hdg = Hdg # H2 + -Vm 6.52 0.78 0.12 # supcrt + -dw 5.13e-9 +Oxg = Oxg # O2 + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -dw 2.35e-9 +Mtg = Mtg # CH4 + -Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 1.85e-9 +Ntg = Ntg # N2 + -Vm 7 # Pray et al., 1952, IEC 44 1146 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 +H2Sg = H2Sg # H2S + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 2.1e-9 +# begin modification stimela.dat +[C-4]H4 = [C-4]H4 # CH4 + -Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 1.85e-9 +H2[S-2] = H2[S-2] # H2S + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 2.1e-9 +# end modification stimela.dat +# aqueous species +H2O = OH- + H+ + -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 + -gamma 3.5 0 + -Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1 + -viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH + -dw 5.27e-9 478 0.8695 +2 H2O = O2 + 4 H+ + 4 e- + -log_k -86.08 + -delta_h 134.79 kcal + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -dw 2.35e-9 +2 H+ + 2 e- = H2 + -log_k -3.15 + -delta_h -1.759 kcal + -Vm 6.52 0.78 0.12 # supcrt + -dw 5.13e-9 +H+ + Cl- = HCl + -log_k -0.5 + -analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50°C + -gamma 0 0.4256 + -viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223 +CO3-2 + H+ = HCO3- + -log_k 10.329; -delta_h -3.561 kcal + -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 + -gamma 5.4 0 + -Vm 10.26 -2.92 -12.58 -0.241 2.23 0 -5.49 320 2.83e-2 1.144 + -viscosity -0.6 1.366 -1.216e-2 0e-2 3.139e-2 -1.135 1.253 + -dw 1.18e-9 -190 11.386 +CO3-2 + 2 H+ = CO2 + H2O + -log_k 16.681 + -delta_h -5.738 kcal + -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 + -Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171 + -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 + -viscosity 6.8e-3 9.03e-2 3.27e-2 0 0 0 0.18 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 +2 CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T + -log_k -1.8 + -analytical_expression 8.68 -0.0103 -2190 + -Vm 14.58 1.84 4.14 -2.46 -3.2 + -viscosity 1.36e-2 0.1806 3.27e-2 0 0 0 0.36 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 +CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O + -log_k 41.071 + -delta_h -61.039 kcal + -Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 1.85e-9 +SO4-2 + H+ = HSO4- + -log_k 1.988; -delta_h 3.85 kcal + -analytic -56.889 0.006473 2307.9 19.8858 + -Vm 8.2 9.259 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 + -viscosity 0.5 -6.97e-2 6.07e-2 1e-5 -0.1333 0.4865 0.7987 + -dw 1.22e-9 1000 15 2.861 +HS- = S-2 + H+ + -log_k -12.918 + -delta_h 12.1 kcal + -gamma 5 0 + -dw 0.731e-9 +SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O + -log_k 33.65 + -delta_h -60.14 kcal + -gamma 3.5 0 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt + -dw 1.73e-9 +HS- + H+ = H2S + -log_k 6.994; -delta_h -5.3 kcal + -analytical -11.17 0.02386 3279 + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 2.1e-9 +2 H2S = (H2S)2 # activity correction for H2S solubility at high P, T + -analytical_expression 10.227 -0.01384 -2200 + -Vm 36.41 -71.95 0 0 2.58 + -dw 2.1e-9 +H2Sg = HSg- + H+ + -log_k -6.994; -delta_h 5.3 kcal + -analytical_expression 11.17 -0.02386 -3279 + -gamma 3.5 0 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt + -dw 1.73e-9 +2 H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T + -analytical_expression 10.227 -0.01384 -2200 + -Vm 36.41 -71.95 0 0 2.58 + -dw 2.1e-9 +# begin modification stimela.dat +H2[S-2] = H[S-2]- + H+ + -log_k -6.994; -delta_h 5.3 kcal + -analytical_expression 11.17 -0.02386 -3279 + -gamma 3.5 0 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt + -dw 1.73e-9 1.73e-9 +2 H2[S-2] = (H2[S-2])2 # activity correction for H2S solubility at high P, T + -analytical_expression 10.227 -0.01384 -2200 + -Vm 36.41 -71.95 0 0 2.58 + -dw 2.1e-9 +# end modification stimela.dat +NO3- + 2 H+ + 2 e- = NO2- + H2O + -log_k 28.57 + -delta_h -43.76 kcal + -gamma 3 0 + -Vm 5.5864 5.859 3.4472 -3.0212 1.1847 # supcrt + -dw 1.91e-9 +2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O + -log_k 207.08 + -delta_h -312.13 kcal + -Vm 7 # Pray et al., 1952, IEC 44 1146 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 +NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O + -log_k 119.077 + -delta_h -187.055 kcal + -gamma 2.5 0 + -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 + -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 + -dw 1.98e-9 203 1.47 2.644 6.81e-2 +# begin modification stimela.dat +# uncommented Amm definitions +AmmH+ = Amm + H+ + -log_k -9.252 + -delta_h 12.48 kcal + -analytic 0.6322 -0.001225 -2835.76 + -Vm 6.69 2.8 3.58 -2.88 1.43 + -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 + -dw 2.28e-9 +# definition [N-3]H3 +[N-3]H4+ = [N-3]H3 + H+ + -log_k -9.252 + -delta_h 12.48 kcal + -analytic 0.6322 -0.001225 -2835.76 + -Vm 6.69 2.8 3.58 -2.88 1.43 + -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 + -dw 2.28e-9 +# end modification stimela.dat +NH4+ = NH3 + H+ + -log_k -9.252 + -delta_h 12.48 kcal + -analytic 0.6322 -0.001225 -2835.76 + -Vm 6.69 2.8 3.58 -2.88 1.43 + -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 + -dw 2.28e-9 +# begin modification stimela.dat +# uncommented Amm definitions +AmmH+ + SO4-2 = AmmHSO4- + -gamma 2.08 -0.0416 + -log_k 1.211; -delta_h 8.56 kJ + -Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172 + -viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627 + -dw 0.9e-9 100 2.1 2 0 +# definition [N-3]H4SO4- +[N-3]H4+ + SO4-2 = [N-3]H4SO4- + -gamma 2.08 -0.0416 + -log_k 1.211; -delta_h 8.56 kJ + -Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172 + -viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627 + -dw 0.9e-9 100 2.1 2 0 +# end modification stimela.dat +NH4+ + SO4-2 = NH4SO4- + -gamma 2.08 -0.0416 + -log_k 1.211; -delta_h 8.56 kJ + -Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172 + -viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627 + -dw 0.9e-9 100 2.1 2 0 +H3BO3 = H2BO3- + H+ + -log_k -9.24 + -delta_h 3.224 kcal +H3BO3 + F- = BF(OH)3- + -log_k -0.4 + -delta_h 1.85 kcal +H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O + -log_k 7.63 + -delta_h 1.618 kcal +H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O + -log_k 13.67 + -delta_h -1.614 kcal +H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O + -log_k 20.28 + -delta_h -1.846 kcal +PO4-3 + H+ = HPO4-2 + -log_k 12.346 + -delta_h -3.53 kcal + -gamma 5 0 + -dw 0.69e-9 + -Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1 +PO4-3 + 2 H+ = H2PO4- + -log_k 19.553 + -delta_h -4.52 kcal + -gamma 5.4 0 + -Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1 + -dw 0.846e-9 +PO4-3 + 3 H+ = H3PO4 + log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3 + delta_h -10.1 kJ + -Vm 7.47 12.4 6.29 -3.29 0 +H+ + F- = HF + -log_k 3.18 + -delta_h 3.18 kcal + -analytic -2.033 0.012645 429.01 + -Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt +H+ + 2 F- = HF2- + -log_k 3.76 + -delta_h 4.55 kcal + -Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt +Ca+2 + H2O = CaOH+ + H+ + -log_k -12.78 +Ca+2 + CO3-2 = CaCO3 + -log_k 3.224; -delta_h 3.545 kcal + -analytic -1228.732 -0.29944 35512.75 485.818 + -dw 4.46e-10 # complexes: calc'd with the Pikal formula + -Vm -.243 -8.3748 9.0417 -2.4328 -.03 # supcrt +Ca+2 + CO3-2 + H+ = CaHCO3+ + -log_k 10.91; -delta_h 4.38 kcal + -analytic -6.009 3.377e-2 2044 + -gamma 6 0 + -Vm 30.19 .01 5.75 -2.78 .308 5.4 + -dw 5.06e-10 +Ca+2 + SO4-2 = CaSO4 + -log_k 2.25 + -delta_h 1.325 kcal + -dw 4.71e-10 + -Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt +Ca+2 + HSO4- = CaHSO4+ + -log_k 1.08 +Ca+2 + PO4-3 = CaPO4- + -log_k 6.459 + -delta_h 3.1 kcal + -gamma 5.4 0 +Ca+2 + HPO4-2 = CaHPO4 + -log_k 2.739 + -delta_h 3.3 kcal +Ca+2 + H2PO4- = CaH2PO4+ + -log_k 1.408 + -delta_h 3.4 kcal + -gamma 5.4 0 +# Ca+2 + F- = CaF+ + # -log_k 0.94 + # -delta_h 4.120 kcal + # -gamma 5.5 0.0 + # -Vm .9846 -5.3773 7.8635 -2.5567 .6911 5.5 # supcrt +Mg+2 + H2O = MgOH+ + H+ + -log_k -11.44 + -delta_h 15.952 kcal + -gamma 6.5 0 +Mg+2 + CO3-2 = MgCO3 + -log_k 2.98 + -delta_h 2.713 kcal + -analytic 0.991 0.00667 + -Vm -0.5837 -9.2067 9.3687 -2.3984 -.03 # supcrt + -dw 4.21e-10 +Mg+2 + H+ + CO3-2 = MgHCO3+ + -log_k 11.399 + -delta_h -2.771 kcal + -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 + -gamma 4 0 + -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt + -dw 4.78e-10 +Mg+2 + SO4-2 = MgSO4 + -gamma 0 0.2 + -log_k 2.42; -delta_h 19 kJ + -analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -Vm 8.65 -10.21 29.58 -18.6 1.061 + -viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696 + -dw 4.45e-10 +SO4-2 + MgSO4 = Mg(SO4)2-2 + -gamma 7 0.047 + -log_k 0.52; -delta_h -13.6 kJ + -analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -Vm -8.14 -62.2 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2 + -viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3 + -dw 0.845e-9 -200 8 0 0.965 +Mg+2 + PO4-3 = MgPO4- + -log_k 6.589 + -delta_h 3.1 kcal + -gamma 5.4 0 +Mg+2 + HPO4-2 = MgHPO4 + -log_k 2.87 + -delta_h 3.3 kcal +Mg+2 + H2PO4- = MgH2PO4+ + -log_k 1.513 + -delta_h 3.4 kcal + -gamma 5.4 0 +Mg+2 + F- = MgF+ + -log_k 1.82 + -delta_h 3.2 kcal + -gamma 4.5 0 + -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt +# Na+ + OH- = NaOH + # -log_k -14.7 # remove this complex +Na+ + HCO3- = NaHCO3 + -log_k -0.06; -delta_h 21 kJ + -gamma 0 0.2 + -Vm 7.95 0 0 0 0.609 + -viscosity -4e-2 -2.717 1.67e-5 + -dw 6.73e-10 +Na+ + SO4-2 = NaSO4- + -gamma 5.5 0 + -log_k 0.6; -delta_h -14.4 kJ + -analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC + -Vm 1.99 -10.78 21.88 -12.7 1.601 5 32.38 501 1.565e-2 0.2325 + -viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208 + -dw 1.13e-9 -23 8.5 0.392 0.521 +Na+ + HPO4-2 = NaHPO4- + -log_k 0.29 + -gamma 5.4 0 + -Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1 +Na+ + F- = NaF + -log_k -0.24 + -Vm 2.7483 -1.0708 6.1709 -2.7347 -.03 # supcrt +K+ + HCO3- = KHCO3 + -log_k -0.35; -delta_h 12 kJ + -gamma 0 9.4e-3 + -Vm 9.48 0 0 0 -0.542 + -viscosity 0.7 -1.289 9e-2 +K+ + SO4-2 = KSO4- + -gamma 5.4 0.19 + -log_k 0.6; -delta_h -10.4 kJ + -analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC + -Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919 + -viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69 + -dw 0.9e-9 63 8.48 0 1.8 +K+ + HPO4-2 = KHPO4- + -log_k 0.29 + -gamma 5.4 0 + -Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1 +Fe+2 + H2O = FeOH+ + H+ + -log_k -9.5 + -delta_h 13.2 kcal + -gamma 5 0 +Fe+2 + 3 H2O = Fe(OH)3- + 3 H+ + -log_k -31 + -delta_h 30.3 kcal + -gamma 5 0 +Fe+2 + Cl- = FeCl+ + -log_k 0.14 +Fe+2 + CO3-2 = FeCO3 + -log_k 4.38 +Fe+2 + HCO3- = FeHCO3+ + -log_k 2 +Fe+2 + SO4-2 = FeSO4 + -log_k 2.25 + -delta_h 3.23 kcal + -Vm -13 0 123 +Fe+2 + HSO4- = FeHSO4+ + -log_k 1.08 +Fe+2 + 2 HS- = Fe(HS)2 + -log_k 8.95 +Fe+2 + 3 HS- = Fe(HS)3- + -log_k 10.987 +Fe+2 + HPO4-2 = FeHPO4 + -log_k 3.6 +Fe+2 + H2PO4- = FeH2PO4+ + -log_k 2.7 + -gamma 5.4 0 +Fe+2 + F- = FeF+ + -log_k 1 +Fe+2 = Fe+3 + e- + -log_k -13.02 + -delta_h 9.68 kcal + -gamma 9 0 +Fe+3 + H2O = FeOH+2 + H+ + -log_k -2.19 + -delta_h 10.4 kcal + -gamma 5 0 +Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ + -log_k -5.67 + -delta_h 17.1 kcal + -gamma 5.4 0 +Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ + -log_k -12.56 + -delta_h 24.8 kcal +Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ + -log_k -21.6 + -delta_h 31.9 kcal + -gamma 5.4 0 +Fe+2 + 2 H2O = Fe(OH)2 + 2 H+ + -log_k -20.57 + -delta_h 28.565 kcal +2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+ + -log_k -2.95 + -delta_h 13.5 kcal +3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+ + -log_k -6.3 + -delta_h 14.3 kcal +Fe+3 + Cl- = FeCl+2 + -log_k 1.48 + -delta_h 5.6 kcal + -gamma 5 0 +Fe+3 + 2 Cl- = FeCl2+ + -log_k 2.13 + -gamma 5 0 +Fe+3 + 3 Cl- = FeCl3 + -log_k 1.13 +Fe+3 + SO4-2 = FeSO4+ + -log_k 4.04 + -delta_h 3.91 kcal + -gamma 5 0 +Fe+3 + HSO4- = FeHSO4+2 + -log_k 2.48 +Fe+3 + 2 SO4-2 = Fe(SO4)2- + -log_k 5.38 + -delta_h 4.6 kcal +Fe+3 + HPO4-2 = FeHPO4+ + -log_k 5.43 + -delta_h 5.76 kcal + -gamma 5 0 +Fe+3 + H2PO4- = FeH2PO4+2 + -log_k 5.43 + -gamma 5.4 0 +Fe+3 + F- = FeF+2 + -log_k 6.2 + -delta_h 2.7 kcal + -gamma 5 0 +Fe+3 + 2 F- = FeF2+ + -log_k 10.8 + -delta_h 4.8 kcal + -gamma 5 0 +Fe+3 + 3 F- = FeF3 + -log_k 14 + -delta_h 5.4 kcal +Mn+2 + H2O = MnOH+ + H+ + -log_k -10.59 + -delta_h 14.4 kcal + -gamma 5 0 +Mn+2 + 3 H2O = Mn(OH)3- + 3 H+ + -log_k -34.8 + -gamma 5 0 +Mn+2 + Cl- = MnCl+ + -log_k 0.61 + -gamma 5 0 + -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 +Mn+2 + 2 Cl- = MnCl2 + -log_k 0.25 + -Vm 1e-5 0 144 +Mn+2 + 3 Cl- = MnCl3- + -log_k -0.31 + -gamma 5 0 + -Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1 +Mn+2 + CO3-2 = MnCO3 + -log_k 4.9 +Mn+2 + HCO3- = MnHCO3+ + -log_k 1.95 + -gamma 5 0 +Mn+2 + SO4-2 = MnSO4 + -log_k 2.25 + -delta_h 3.37 kcal + -Vm -1.31 -1.83 62.3 -2.7 +Mn+2 + 2 NO3- = Mn(NO3)2 + -log_k 0.6 + -delta_h -0.396 kcal + -Vm 6.16 0 29.4 0 0.9 +Mn+2 + F- = MnF+ + -log_k 0.84 + -gamma 5 0 +Mn+2 = Mn+3 + e- + -log_k -25.51 + -delta_h 25.8 kcal + -gamma 9 0 +Al+3 + H2O = AlOH+2 + H+ + -log_k -5 + -delta_h 11.49 kcal + -analytic -38.253 0 -656.27 14.327 + -gamma 5.4 0 + -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # Barta and Hepler, 1986, Can. J. Chem. 64, 353 +Al+3 + 2 H2O = Al(OH)2+ + 2 H+ + -log_k -10.1 + -delta_h 26.9 kcal + -gamma 5.4 0 + -analytic 88.5 0 -9391.6 -27.121 +Al+3 + 3 H2O = Al(OH)3 + 3 H+ + -log_k -16.9 + -delta_h 39.89 kcal + -analytic 226.374 0 -18247.8 -73.597 +Al+3 + 4 H2O = Al(OH)4- + 4 H+ + -log_k -22.7 + -delta_h 42.3 kcal + -analytic 51.578 0 -11168.9 -14.865 + -gamma 4.5 0 + -dw 1.04e-9 # Mackin & Aller, 1983, GCA 47, 959 +Al+3 + SO4-2 = AlSO4+ + -log_k 3.5 + -delta_h 2.29 kcal + -gamma 4.5 0 +Al+3 + 2 SO4-2 = Al(SO4)2- + -log_k 5 + -delta_h 3.11 kcal + -gamma 4.5 0 +Al+3 + HSO4- = AlHSO4+2 + -log_k 0.46 +Al+3 + F- = AlF+2 + -log_k 7 + -delta_h 1.06 kcal + -gamma 5.4 0 +Al+3 + 2 F- = AlF2+ + -log_k 12.7 + -delta_h 1.98 kcal + -gamma 5.4 0 +Al+3 + 3 F- = AlF3 + -log_k 16.8 + -delta_h 2.16 kcal +Al+3 + 4 F- = AlF4- + -log_k 19.4 + -delta_h 2.2 kcal + -gamma 4.5 0 +# Al+3 + 5 F- = AlF5-2 + # log_k 20.6 + # delta_h 1.840 kcal +# Al+3 + 6 F- = AlF6-3 + # log_k 20.6 + # delta_h -1.670 kcal +H4SiO4 = H3SiO4- + H+ + -log_k -9.83 + -delta_h 6.12 kcal + -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669 + -gamma 4 0 + -Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt + H2O in a1 +H4SiO4 = H2SiO4-2 + 2 H+ + -log_k -23 + -delta_h 17.6 kcal + -analytic -294.0184 -0.07265 11204.49 108.18466 -1119669 + -gamma 5.4 0 +H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O + -log_k 30.18 + -delta_h -16.26 kcal + -gamma 5 0 + -Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt +Ba+2 + H2O = BaOH+ + H+ + -log_k -13.47 + -gamma 5 0 +Ba+2 + CO3-2 = BaCO3 + -log_k 2.71 + -delta_h 3.55 kcal + -analytic 0.113 0.008721 + -Vm .2907 -7.0717 8.5295 -2.4867 -.03 # supcrt +Ba+2 + HCO3- = BaHCO3+ + -log_k 0.982 + -delta_h 5.56 kcal + -analytic -3.0938 0.013669 +Ba+2 + SO4-2 = BaSO4 + -log_k 2.7 +Sr+2 + H2O = SrOH+ + H+ + -log_k -13.29 + -gamma 5 0 +Sr+2 + CO3-2 + H+ = SrHCO3+ + -log_k 11.509 + -delta_h 2.489 kcal + -analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9 + -gamma 5.4 0 +Sr+2 + CO3-2 = SrCO3 + -log_k 2.81 + -delta_h 5.22 kcal + -analytic -1.019 0.012826 + -Vm -.1787 -8.2177 8.9799 -2.4393 -.03 # supcrt +Sr+2 + SO4-2 = SrSO4 + -log_k 2.29 + -delta_h 2.08 kcal + -Vm 6.791 -.9666 6.13 -2.739 -.001 # celestite solubility +Li+ + SO4-2 = LiSO4- + -log_k 0.64 + -gamma 5 0 +Cu+2 + e- = Cu+ + -log_k 2.72 + -delta_h 1.65 kcal + -gamma 2.5 0 +Cu+ + 2 Cl- = CuCl2- + -log_k 5.5 + -delta_h -0.42 kcal + -gamma 4 0 +Cu+ + 3 Cl- = CuCl3-2 + -log_k 5.7 + -delta_h 0.26 kcal + -gamma 5 0 +Cu+2 + CO3-2 = CuCO3 + -log_k 6.73 +Cu+2 + 2 CO3-2 = Cu(CO3)2-2 + -log_k 9.83 +Cu+2 + HCO3- = CuHCO3+ + -log_k 2.7 +Cu+2 + Cl- = CuCl+ + -log_k 0.43 + -delta_h 8.65 kcal + -gamma 4 0 + -Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1 +Cu+2 + 2 Cl- = CuCl2 + -log_k 0.16 + -delta_h 10.56 kcal + -Vm 26.8 0 -136 +Cu+2 + 3 Cl- = CuCl3- + -log_k -2.29 + -delta_h 13.69 kcal + -gamma 4 0 +Cu+2 + 4 Cl- = CuCl4-2 + -log_k -4.59 + -delta_h 17.78 kcal + -gamma 5 0 +Cu+2 + F- = CuF+ + -log_k 1.26 + -delta_h 1.62 kcal +Cu+2 + H2O = CuOH+ + H+ + -log_k -8 + -gamma 4 0 +Cu+2 + 2 H2O = Cu(OH)2 + 2 H+ + -log_k -13.68 +Cu+2 + 3 H2O = Cu(OH)3- + 3 H+ + -log_k -26.9 +Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+ + -log_k -39.6 +2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+ + -log_k -10.359 + -delta_h 17.539 kcal + -analytical 2.497 0 -3833 +Cu+2 + SO4-2 = CuSO4 + -log_k 2.31 + -delta_h 1.22 kcal + -Vm 5.21 0 -14.6 +Cu+2 + 3 HS- = Cu(HS)3- + -log_k 25.9 +Zn+2 + H2O = ZnOH+ + H+ + -log_k -8.96 + -delta_h 13.4 kcal +Zn+2 + 2 H2O = Zn(OH)2 + 2 H+ + -log_k -16.9 +Zn+2 + 3 H2O = Zn(OH)3- + 3 H+ + -log_k -28.4 +Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+ + -log_k -41.2 +Zn+2 + Cl- = ZnCl+ + -log_k 0.43 + -delta_h 7.79 kcal + -gamma 4 0 + -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 +Zn+2 + 2 Cl- = ZnCl2 + -log_k 0.45 + -delta_h 8.5 kcal + -Vm -10.1 4.57 241 -2.97 -1e-3 +Zn+2 + 3 Cl- = ZnCl3- + -log_k 0.5 + -delta_h 9.56 kcal + -gamma 4 0 + -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 +Zn+2 + 4 Cl- = ZnCl4-2 + -log_k 0.2 + -delta_h 10.96 kcal + -gamma 5 0 + -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 +Zn+2 + H2O + Cl- = ZnOHCl + H+ + -log_k -7.48 +Zn+2 + 2 HS- = Zn(HS)2 + -log_k 14.94 +Zn+2 + 3 HS- = Zn(HS)3- + -log_k 16.1 +Zn+2 + CO3-2 = ZnCO3 + -log_k 5.3 +Zn+2 + 2 CO3-2 = Zn(CO3)2-2 + -log_k 9.63 +Zn+2 + HCO3- = ZnHCO3+ + -log_k 2.1 +Zn+2 + SO4-2 = ZnSO4 + -log_k 2.37 + -delta_h 1.36 kcal + -Vm 2.51 0 18.8 +Zn+2 + 2 SO4-2 = Zn(SO4)2-2 + -log_k 3.28 + -Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 +Zn+2 + Br- = ZnBr+ + -log_k -0.58 +Zn+2 + 2 Br- = ZnBr2 + -log_k -0.98 +Zn+2 + F- = ZnF+ + -log_k 1.15 + -delta_h 2.22 kcal +Cd+2 + H2O = CdOH+ + H+ + -log_k -10.08 + -delta_h 13.1 kcal +Cd+2 + 2 H2O = Cd(OH)2 + 2 H+ + -log_k -20.35 +Cd+2 + 3 H2O = Cd(OH)3- + 3 H+ + -log_k -33.3 +Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+ + -log_k -47.35 +2 Cd+2 + H2O = Cd2OH+3 + H+ + -log_k -9.39 + -delta_h 10.9 kcal +Cd+2 + H2O + Cl- = CdOHCl + H+ + -log_k -7.404 + -delta_h 4.355 kcal +Cd+2 + NO3- = CdNO3+ + -log_k 0.4 + -delta_h -5.2 kcal + -Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1 +Cd+2 + Cl- = CdCl+ + -log_k 1.98 + -delta_h 0.59 kcal + -Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1 +Cd+2 + 2 Cl- = CdCl2 + -log_k 2.6 + -delta_h 1.24 kcal + -Vm 5.53 +Cd+2 + 3 Cl- = CdCl3- + -log_k 2.4 + -delta_h 3.9 kcal + -Vm 4.6 0 83.9 0 0 0 0 0 0 1 +Cd+2 + CO3-2 = CdCO3 + -log_k 2.9 +Cd+2 + 2 CO3-2 = Cd(CO3)2-2 + -log_k 6.4 +Cd+2 + HCO3- = CdHCO3+ + -log_k 1.5 +Cd+2 + SO4-2 = CdSO4 + -log_k 2.46 + -delta_h 1.08 kcal + -Vm 10.4 0 57.9 +Cd+2 + 2 SO4-2 = Cd(SO4)2-2 + -log_k 3.5 + -Vm -6.29 0 -93 0 9.5 7 0 0 0 1 +Cd+2 + Br- = CdBr+ + -log_k 2.17 + -delta_h -0.81 kcal +Cd+2 + 2 Br- = CdBr2 + -log_k 2.9 +Cd+2 + F- = CdF+ + -log_k 1.1 +Cd+2 + 2 F- = CdF2 + -log_k 1.5 +Cd+2 + HS- = CdHS+ + -log_k 10.17 +Cd+2 + 2 HS- = Cd(HS)2 + -log_k 16.53 +Cd+2 + 3 HS- = Cd(HS)3- + -log_k 18.71 +Cd+2 + 4 HS- = Cd(HS)4-2 + -log_k 20.9 +Pb+2 + H2O = PbOH+ + H+ + -log_k -7.71 +Pb+2 + 2 H2O = Pb(OH)2 + 2 H+ + -log_k -17.12 +Pb+2 + 3 H2O = Pb(OH)3- + 3 H+ + -log_k -28.06 +Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+ + -log_k -39.7 +2 Pb+2 + H2O = Pb2OH+3 + H+ + -log_k -6.36 +Pb+2 + Cl- = PbCl+ + -log_k 1.6 + -delta_h 4.38 kcal + -Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt +Pb+2 + 2 Cl- = PbCl2 + -log_k 1.8 + -delta_h 1.08 kcal + -Vm 6.5402 8.1879 2.5318 -3.1175 -.03 # supcrt +Pb+2 + 3 Cl- = PbCl3- + -log_k 1.7 + -delta_h 2.17 kcal + -Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt +Pb+2 + 4 Cl- = PbCl4-2 + -log_k 1.38 + -delta_h 3.53 kcal + -Vm 16.415 32.2997 -6.9452 -4.1143 2.3118 # supcrt +Pb+2 + CO3-2 = PbCO3 + -log_k 7.24 +Pb+2 + 2 CO3-2 = Pb(CO3)2-2 + -log_k 10.64 +Pb+2 + HCO3- = PbHCO3+ + -log_k 2.9 +Pb+2 + SO4-2 = PbSO4 + -log_k 2.75 +Pb+2 + 2 SO4-2 = Pb(SO4)2-2 + -log_k 3.47 +Pb+2 + 2 HS- = Pb(HS)2 + -log_k 15.27 +Pb+2 + 3 HS- = Pb(HS)3- + -log_k 16.57 +3 Pb+2 + 4 H2O = Pb3(OH)4+2 + 4 H+ + -log_k -23.88 + -delta_h 26.5 kcal +Pb+2 + NO3- = PbNO3+ + -log_k 1.17 +Pb+2 + Br- = PbBr+ + -log_k 1.77 + -delta_h 2.88 kcal +Pb+2 + 2 Br- = PbBr2 + -log_k 1.44 +Pb+2 + F- = PbF+ + -log_k 1.25 +Pb+2 + 2 F- = PbF2 + -log_k 2.56 +Pb+2 + 3 F- = PbF3- + -log_k 3.42 +Pb+2 + 4 F- = PbF4-2 + -log_k 3.1 + +PHASES +Calcite + CaCO3 = CO3-2 + Ca+2 + -log_k -8.48 + -delta_h -2.297 kcal +# begin modification stimela.dat +# analytic not modified, kept as in version 3.6.2, which is in accordance to Standard Methods 2330 (2016) +# -analytic 17.118 -0.046528 -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982 + -analytic -171.9065 -0.077993 2839.319 71.595 # changed in version 3.7.0, March 10 2021 +# end modification stimela.dat + -Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3) +Aragonite + CaCO3 = CO3-2 + Ca+2 + -log_k -8.336 + -delta_h -2.589 kcal + -analytic -171.9773 -0.077993 2903.293 71.595 + -Vm 34.04 +# begin modification stimela.dat +# adding Vaterite from Aragonite according Standard Methods 2330 (2010) +Vaterite + CaCO3 = CO3-2 + Ca+2 + -log_k -8.336 # overruled by -analytic + -delta_h -2.589 kcal # overruled by -analytic + -analytic -172.1295 -0.077993 3074.688 71.595 + -Vm 39.41 cm3/mol # MW (100.09 g/mol) / rho (2.54 g/cm3) +# end modification stimela.dat +Dolomite + CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + -log_k -17.09 + -delta_h -9.436 kcal + -analytic 31.283 -0.0898 -6438 # 25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275 + -Vm 64.5 +Siderite + FeCO3 = Fe+2 + CO3-2 + -log_k -10.89 + -delta_h -2.48 kcal + -Vm 29.2 +Rhodochrosite + MnCO3 = Mn+2 + CO3-2 + -log_k -11.13 + -delta_h -1.43 kcal + -Vm 31.1 +Strontianite + SrCO3 = Sr+2 + CO3-2 + -log_k -9.271 + -delta_h -0.4 kcal + -analytic 155.0305 0 -7239.594 -56.58638 + -Vm 39.69 +Witherite + BaCO3 = Ba+2 + CO3-2 + -log_k -8.562 + -delta_h 0.703 kcal + -analytic 607.642 0.121098 -20011.25 -236.4948 + -Vm 46 +Gypsum + CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O + -log_k -4.58 + -delta_h -0.109 kcal + -analytic 68.2401 0 -3221.51 -25.0627 + -analytical_expression 93.7 5.99E-3 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62 + -Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol) +Anhydrite + CaSO4 = Ca+2 + SO4-2 + -log_k -4.36 + -delta_h -1.71 kcal + -analytic 84.9 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323 + -Vm 46.1 # 136.14 / 2.95 +Celestite + SrSO4 = Sr+2 + SO4-2 + -log_k -6.63 + -delta_h -4.037 kcal + # -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0 + -analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464 + -Vm 46.4 +Barite + BaSO4 = Ba+2 + SO4-2 + -log_k -9.97 + -delta_h 6.35 kcal + -analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960 + -Vm 52.9 +Arcanite + K2SO4 = SO4-2 + 2 K+ + log_k -1.776; -delta_h 5 kcal + -analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3 + # Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06 + -Vm 65.5 +Mirabilite + Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O + -analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3 + Vm 216 +Thenardite + Na2SO4 = 2 Na+ + SO4-2 + -analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 + -Vm 52.9 +Epsomite + MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O + log_k -1.74; -delta_h 10.57 kJ + -analytical_expression -3.59 6.21e-3 + Vm 147 +Hexahydrite + MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O + log_k -1.57; -delta_h 2.35 kJ + -analytical_expression -1.978 1.38e-3 + Vm 132 +Kieserite + MgSO4:H2O = Mg+2 + SO4-2 + H2O + log_k -1.16; -delta_h 9.22 kJ + -analytical_expression 29.485 -5.07e-2 0 -2.662 -7.95e5 + Vm 53.8 +Hydroxyapatite + Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 + -log_k -3.421 + -delta_h -36.155 kcal + -Vm 128.9 +Fluorite + CaF2 = Ca+2 + 2 F- + -log_k -10.6 + -delta_h 4.69 kcal + -analytic 66.348 0 -4298.2 -25.271 + -Vm 15.7 +SiO2(a) + SiO2 + 2 H2O = H4SiO4 + -log_k -2.71 + -delta_h 3.34 kcal + -analytic -0.26 0 -731 +Chalcedony + SiO2 + 2 H2O = H4SiO4 + -log_k -3.55 + -delta_h 4.72 kcal + -analytic -0.09 0 -1032 + -Vm 23.1 +Quartz + SiO2 + 2 H2O = H4SiO4 + -log_k -3.98 + -delta_h 5.99 kcal + -analytic 0.41 0 -1309 + -Vm 22.67 +Gibbsite + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + -log_k 8.11 + -delta_h -22.8 kcal + -Vm 32.22 +Al(OH)3(a) + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + -log_k 10.8 + -delta_h -26.5 kcal +Kaolinite + Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3 + -log_k 7.435 + -delta_h -35.3 kcal + -Vm 99.35 +Albite + NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4 + -log_k -18.002 + -delta_h 25.896 kcal + -Vm 101.31 +Anorthite + CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4 + -log_k -19.714 + -delta_h 11.58 kcal + -Vm 105.05 +K-feldspar + KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4 + -log_k -20.573 + -delta_h 30.82 kcal + -Vm 108.15 +K-mica + KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4 + -log_k 12.703 + -delta_h -59.376 kcal +Chlorite(14A) + Mg5Al2Si3O10(OH)8 + 16 H+ = 5 Mg+2 + 2 Al+3 + 3 H4SiO4 + 6 H2O + -log_k 68.38 + -delta_h -151.494 kcal +Ca-Montmorillonite + Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165 Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ + -log_k -45.027 + -delta_h 58.373 kcal + -Vm 156.16 +Talc + Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 + -log_k 21.399 + -delta_h -46.352 kcal + -Vm 68.34 +Illite + K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2 H2O = 0.6 K+ + 0.25 Mg+2 + 2.3 Al(OH)4- + 3.5 H4SiO4 + 1.2 H+ + -log_k -40.267 + -delta_h 54.684 kcal + -Vm 141.48 +Chrysotile + Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 + -log_k 32.2 + -delta_h -46.8 kcal + -analytic 13.248 0 10217.1 -6.1894 + -Vm 106.5808 # 277.11/2.60 +Sepiolite + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 + -log_k 15.76 + -delta_h -10.7 kcal + -Vm 143.765 +Sepiolite(d) + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 + -log_k 18.66 +Hematite + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + -log_k -4.008 + -delta_h -30.845 kcal + -Vm 30.39 +Goethite + FeOOH + 3 H+ = Fe+3 + 2 H2O + -log_k -1 + -delta_h -14.48 kcal + -Vm 20.84 +Fe(OH)3(a) + Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O + -log_k 4.891 +Pyrite + FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS- + -log_k -18.479 + -delta_h 11.3 kcal + -Vm 23.48 +FeS(ppt) + FeS + H+ = Fe+2 + HS- + -log_k -3.915 +Mackinawite + FeS + H+ = Fe+2 + HS- + -log_k -4.648 + -Vm 20.45 +Sulfur + S + 2 H+ + 2 e- = H2S + -log_k 4.882 + -delta_h -9.5 kca +Vivianite + Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O + -log_k -36 +Pyrolusite # H2O added for surface calc's + MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O + -log_k 41.38 + -delta_h -65.11 kcal +Hausmannite + Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O + -log_k 61.03 + -delta_h -100.64 kcal +Manganite + MnOOH + 3 H+ + e- = Mn+2 + 2 H2O + -log_k 25.34 +Pyrochroite + Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O + -log_k 15.2 +Halite + NaCl = Cl- + Na+ + log_k 1.57 + -delta_h 1.37 + #-analytic -713.4616 -.1201241 37302.21 262.4583 -2106915. + -Vm 27.1 +Sylvite + KCl = K+ + Cl- + log_k 0.9 + -delta_h 8.5 + # -analytic 3.984 0.0 -919.55 + Vm 37.5 +# Gases... +CO2(g) + CO2 = CO2 + -log_k -1.468 + -delta_h -4.776 kcal + -analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5 + -T_c 304.2 # critical T, K + -P_c 72.86 # critical P, atm + -Omega 0.225 # acentric factor +H2O(g) + H2O = H2O + -log_k 1.506; delta_h -44.03 kJ + -T_c 647.3; -P_c 217.6; -Omega 0.344 + -analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6 +O2(g) + O2 = O2 + -log_k -2.8983 + -analytic -7.5001 7.8981e-3 0 0 2.0027e5 + -T_c 154.6; -P_c 49.8; -Omega 0.021 +H2(g) + H2 = H2 + -log_k -3.105 + -delta_h -4.184 kJ + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 + -T_c 33.2; -P_c 12.8; -Omega -0.225 +N2(g) + N2 = N2 + -log_k -3.1864 + -analytic -58.453 1.818e-3 3199 17.909 -27460 + -T_c 126.2; -P_c 33.5; -Omega 0.039 +H2S(g) + H2S = H+ + HS- + log_k -7.93 + -delta_h 9.1 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -T_c 373.2; -P_c 88.2; -Omega 0.1 +CH4(g) + CH4 = CH4 + -log_k -2.8 + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C + -T_c 190.6; -P_c 45.4; -Omega 0.008 +# begin modification stimela.dat +# uncommented Amm definitions +Amm(g) + Amm = Amm + -log_k 1.7966 + -analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192 + -T_c 405.6; -P_c 111.3; -Omega 0.25 +# end modification stimela.dat +NH3(g) + NH3 = NH3 + -log_k 1.7966 + -analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192 + -T_c 405.6; -P_c 111.3; -Omega 0.25 +# redox-uncoupled gases +Oxg(g) + Oxg = Oxg + -analytic -7.5001 7.8981e-3 0 0 2.0027e5 + -T_c 154.6; -P_c 49.8; -Omega 0.021 +Hdg(g) + Hdg = Hdg + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 + -T_c 33.2; -P_c 12.8; -Omega -0.225 +Ntg(g) + Ntg = Ntg + -analytic -58.453 1.818e-3 3199 17.909 -27460 + T_c 126.2; -P_c 33.5; -Omega 0.039 +Mtg(g) + Mtg = Mtg + -log_k -2.8 + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C + -T_c 190.6; -P_c 45.4; -Omega 0.008 +H2Sg(g) + H2Sg = H+ + HSg- + log_k -7.93 + -delta_h 9.1 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -T_c 373.2; -P_c 88.2; -Omega 0.1 +# begin modification stimela.dat +# uniform notation of elements in redox-uncoupled gases +[N-3]H3(g) + [N-3]H3 = [N-3]H3 + -log_k 1.7966 + -analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192 + -T_c 405.6; -P_c 111.3; -Omega 0.25 +[C-4]H4(g) + [C-4]H4 = [C-4]H4 + -log_k -2.8 + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C + -T_c 190.6; -P_c 45.4; -Omega 0.008 +H2[S-2](g) + H2[S-2] = H+ + H[S-2]- + log_k -7.93 + -delta_h 9.1 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -T_c 373.2; -P_c 88.2; -Omega 0.1 +# end modification stimela.dat +Melanterite + FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2 + -log_k -2.209 + -delta_h 4.91 kcal + -analytic 1.447 -0.004153 0 0 -214949 +Alunite + KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O + -log_k -1.4 + -delta_h -50.25 kcal +Jarosite-K + KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2 + -log_k -9.21 + -delta_h -31.28 kcal +Zn(OH)2(e) + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + -log_k 11.5 +Smithsonite + ZnCO3 = Zn+2 + CO3-2 + -log_k -10 + -delta_h -4.36 kcal +Sphalerite + ZnS + H+ = Zn+2 + HS- + -log_k -11.618 + -delta_h 8.25 kcal +Willemite 289 + Zn2SiO4 + 4 H+ = 2 Zn+2 + H4SiO4 + -log_k 15.33 + -delta_h -33.37 kcal +Cd(OH)2 + Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O + -log_k 13.65 +Otavite 315 + CdCO3 = Cd+2 + CO3-2 + -log_k -12.1 + -delta_h -0.019 kcal +CdSiO3 328 + CdSiO3 + H2O + 2 H+ = Cd+2 + H4SiO4 + -log_k 9.06 + -delta_h -16.63 kcal +CdSO4 329 + CdSO4 = Cd+2 + SO4-2 + -log_k -0.1 + -delta_h -14.74 kcal +Cerussite 365 + PbCO3 = Pb+2 + CO3-2 + -log_k -13.13 + -delta_h 4.86 kcal +Anglesite 384 + PbSO4 = Pb+2 + SO4-2 + -log_k -7.79 + -delta_h 2.15 kcal +Pb(OH)2 389 + Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O + -log_k 8.15 + -delta_h -13.99 kcal +GAS_BINARY_PARAMETERS +H2O(g) CO2(g) 0.19 +H2O(g) H2S(g) 0.19 +H2O(g) H2Sg(g) 0.19 +H2O(g) CH4(g) 0.49 +H2O(g) Mtg(g) 0.49 +H2O(g) Methane(g) 0.49 +H2O(g) N2(g) 0.49 +H2O(g) Ntg(g) 0.49 +H2O(g) Ethane(g) 0.49 +H2O(g) Propane(g) 0.55 +# begin modification stimela.dat +# define for added redox-uncoupled gases +H2O(g) H2[S-2](g) 0.19 +H2O(g) [C-4]H4(g) 0.49 +# end modification stimela.dat + +EXCHANGE_MASTER_SPECIES + X X- +EXCHANGE_SPECIES + X- = X- + -log_k 0 + + Na+ + X- = NaX + -log_k 0 + -gamma 4.08 0.082 + + K+ + X- = KX + -log_k 0.7 + -gamma 3.5 0.015 + -delta_h -4.3 # Jardine & Sparks, 1984 + + Li+ + X- = LiX + -log_k -0.08 + -gamma 6 0 + -delta_h 1.4 # Merriam & Thomas, 1956 + +# !!!!! +# H+ + X- = HX +# -log_k 1.0 +# -gamma 9.0 0 + +# begin modification stimela.dat +# uncommented Amm definitions + AmmH+ + X- = AmmHX + -log_k 0.6 + -gamma 2.5 0 + -delta_h -2.4 # Laudelout et al., 1968 +# definition [N-3]H4X + -log_k 0.6 + -gamma 2.5 0 + -delta_h -2.4 # Laudelout et al., 1968 +# end modification stimela.dat + NH4+ + X- = NH4X + -log_k 0.6 + -gamma 2.5 0 + -delta_h -2.4 # Laudelout et al., 1968 + + Ca+2 + 2 X- = CaX2 + -log_k 0.8 + -gamma 5 0.165 + -delta_h 7.2 # Van Bladel & Gheyl, 1980 + + Mg+2 + 2 X- = MgX2 + -log_k 0.6 + -gamma 5.5 0.2 + -delta_h 7.4 # Laudelout et al., 1968 + + Sr+2 + 2 X- = SrX2 + -log_k 0.91 + -gamma 5.26 0.121 + -delta_h 5.5 # Laudelout et al., 1968 + + Ba+2 + 2 X- = BaX2 + -log_k 0.91 + -gamma 4 0.153 + -delta_h 4.5 # Laudelout et al., 1968 + + Mn+2 + 2 X- = MnX2 + -log_k 0.52 + -gamma 6 0 + + Fe+2 + 2 X- = FeX2 + -log_k 0.44 + -gamma 6 0 + + Cu+2 + 2 X- = CuX2 + -log_k 0.6 + -gamma 6 0 + + Zn+2 + 2 X- = ZnX2 + -log_k 0.8 + -gamma 5 0 + + Cd+2 + 2 X- = CdX2 + -log_k 0.8 + -gamma 0 0 + + Pb+2 + 2 X- = PbX2 + -log_k 1.05 + -gamma 0 0 + + Al+3 + 3 X- = AlX3 + -log_k 0.41 + -gamma 9 0 + + AlOH+2 + 2 X- = AlOHX2 + -log_k 0.89 + -gamma 0 0 + +SURFACE_MASTER_SPECIES + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH +SURFACE_SPECIES +# All surface data from +# Dzombak and Morel, 1990 +# +# +# Acid-base data from table 5.7 +# +# strong binding site--Hfo_s, + + Hfo_sOH = Hfo_sOH + -log_k 0 + + Hfo_sOH + H+ = Hfo_sOH2+ + -log_k 7.29 # = pKa1,int + + Hfo_sOH = Hfo_sO- + H+ + -log_k -8.93 # = -pKa2,int + +# weak binding site--Hfo_w + + Hfo_wOH = Hfo_wOH + -log_k 0 + + Hfo_wOH + H+ = Hfo_wOH2+ + -log_k 7.29 # = pKa1,int + + Hfo_wOH = Hfo_wO- + H+ + -log_k -8.93 # = -pKa2,int +############################################### +# CATIONS # +############################################### +# +# Cations from table 10.1 or 10.5 +# +# Calcium + Hfo_sOH + Ca+2 = Hfo_sOHCa+2 + -log_k 4.97 + + Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ + -log_k -5.85 +# Strontium + Hfo_sOH + Sr+2 = Hfo_sOHSr+2 + -log_k 5.01 + + Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ + -log_k -6.58 + + Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2 H+ + -log_k -17.6 +# Barium + Hfo_sOH + Ba+2 = Hfo_sOHBa+2 + -log_k 5.46 + + Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ + -log_k -7.2 # table 10.5 +# +# Cations from table 10.2 +# +# Cadmium + Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ + -log_k 0.47 + + Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ + -log_k -2.91 +# Zinc + Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ + -log_k 0.99 + + Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ + -log_k -1.99 +# Copper + Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ + -log_k 2.89 + + Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ + -log_k 0.6 # table 10.5 +# Lead + Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ + -log_k 4.65 + + Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ + -log_k 0.3 # table 10.5 +# +# Derived constants table 10.5 +# +# Magnesium + Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+ + -log_k -4.6 +# Manganese + Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ + -log_k -0.4 # table 10.5 + + Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ + -log_k -3.5 # table 10.5 +# Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096 + Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ + -log_k -0.95 +# Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M + Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ + -log_k -2.98 + + Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2 H+ + -log_k -11.55 +############################################### +# ANIONS # +############################################### +# +# Anions from table 10.6 +# +# Phosphate + Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O + -log_k 31.29 + + Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O + -log_k 25.39 + + Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O + -log_k 17.72 +# +# Anions from table 10.7 +# +# Borate + Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O + -log_k 0.62 +# +# Anions from table 10.8 +# +# Sulfate + Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O + -log_k 7.78 + + Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 + -log_k 0.79 +# +# Derived constants table 10.10 +# + Hfo_wOH + F- + H+ = Hfo_wF + H2O + -log_k 8.7 + + Hfo_wOH + F- = Hfo_wOHF- + -log_k 1.6 +# +# Carbonate: Van Geen et al., 1994 reoptimized for D&M model +# + Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O + -log_k 12.56 + + Hfo_wOH + CO3-2 + 2 H+ = Hfo_wHCO3 + H2O + -log_k 20.62 +# +# Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422. +# + Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 + Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22 + Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69 + +MEAN_GAMMAS +CaCl2 Ca+2 1 Cl- 2 +CaSO4 Ca+2 1 SO4-2 1 +CaCO3 Ca+2 1 CO3-2 1 +Ca(OH)2 Ca+2 1 OH- 2 +MgCl2 Mg+2 1 Cl- 2 +MgSO4 Mg+2 1 SO4-2 1 +MgCO3 Mg+2 1 CO3-2 1 +Mg(OH)2 Mg+2 1 OH- 2 +NaCl Na+ 1 Cl- 1 +Na2SO4 Na+ 2 SO4-2 1 +NaHCO3 Na+ 1 HCO3- 1 +Na2CO3 Na+ 2 CO3-2 1 +NaOH Na+ 1 OH- 1 +KCl K+ 1 Cl- 1 +K2SO4 K+ 2 SO4-2 1 +HCO3 K+ 1 HCO3- 1 +K2CO3 K+ 2 CO3-2 1 +KOH K+ 1 OH- 1 +HCl H+ 1 Cl- 1 +H2SO4 H+ 2 SO4-2 1 +HBr H+ 1 Br- 1 + +RATES + +########### +#Quartz +########### +# +####### +# Example of quartz kinetic rates block: +# KINETICS +# Quartz +# -m0 158.8 # 90 % Qu +# -parms 0.146 1.5 +# -step 3.1536e8 in 10 +# -tol 1e-12 + +Quartz + -start +1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683 +2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol +3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259) +4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz +5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35 + +10 dif_temp = 1/TK - 1/298 +20 pk_w = 13.7 + 4700.4 * dif_temp +40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) +# Integrate... +50 SAVE moles * TIME + -end + +########### +#K-feldspar +########### +# +# Sverdrup and Warfvinge, 1995, Estimating field weathering rates +# using laboratory kinetics: Reviews in mineralogy and geochemistry, +# vol. 31, p. 485-541. +# +# As described in: +# Appelo and Postma, 2005, Geochemistry, groundwater +# and pollution, 2nd Edition: A.A. Balkema Publishers, +# p. 162-163 and 395-399. +# +# Assume soil is 10% K-feldspar by mass in 1 mm spheres (radius 0.05 mm) +# Assume density of rock and Kspar is 2600 kg/m^3 = 2.6 kg/L +# GFW Kspar 0.278 kg/mol +# +# Moles of Kspar per liter pore space calculation: +# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space +# Mass of Kspar per liter pore space 6.07x0.1 = 0.607 kg Kspar/L pore space +# Moles of Kspar per liter pore space 0.607/0.278 = 2.18 mol Kspar/L pore space +# +# Specific area calculation: +# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Kspar/sphere +# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Kspar/sphere +# Moles of Kspar in sphere 1.36e-9/0.278 = 4.90e-9 mol Kspar/sphere +# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere +# Specific area of K-feldspar in sphere 3.14e-8/4.90e-9 = 6.41 m^2/mol Kspar +# +# +# Example of KINETICS data block for K-feldspar rate: +# KINETICS 1 +# K-feldspar +# -m0 2.18 # 10% Kspar, 0.1 mm cubes +# -m 2.18 # Moles per L pore space +# -parms 6.41 0.1 # m^2/mol Kspar, fraction adjusts lab rate to field rate +# -time 1.5 year in 40 + +K-feldspar + -start +1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 +2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar +3 REM PARM(2) = Adjusts lab rate to field rate +4 REM temp corr: from A&P, p. 162: E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) +5 REM K-Feldspar parameters +10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3 +20 RESTORE 10 +30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH +40 DATA 3500, 2000, 2500, 2000 +50 RESTORE 40 +60 READ e_H, e_H2O, e_OH, e_CO2 +70 pk_CO2 = 13 +80 n_CO2 = 0.6 +100 REM Generic rate follows +110 dif_temp = 1/TK - 1/281 +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +130 REM rate by H+ +140 pk_H = pk_H + e_H * dif_temp +150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) +160 REM rate by hydrolysis +170 pk_H2O = pk_H2O + e_H2O * dif_temp +180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) +190 REM rate by OH- +200 pk_OH = pk_OH + e_OH * dif_temp +210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH +220 REM rate by CO2 +230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp +240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) +280 moles = rate * TIME +290 SAVE moles + -end + + +########### +#Albite +########### +# +# Sverdrup and Warfvinge, 1995, Estimating field weathering rates +# using laboratory kinetics: Reviews in mineralogy and geochemistry, +# vol. 31, p. 485-541. +# +# As described in: +# Appelo and Postma, 2005, Geochemistry, groundwater +# and pollution, 2nd Edition: A.A. Balkema Publishers, +# p. 162-163 and 395-399. +# +# Example of KINETICS data block for Albite rate: +# KINETICS 1 +# Albite +# -m0 0.46 # 2% Albite, 0.1 mm cubes +# -m 0.46 # Moles per L pore space +# -parms 6.04 0.1 # m^2/mol Albite, fraction adjusts lab rate to field rate +# -time 1.5 year in 40 +# +# Assume soil is 2% Albite by mass in 1 mm spheres (radius 0.05 mm) +# Assume density of rock and Albite is 2600 kg/m^3 = 2.6 kg/L +# GFW Albite 0.262 kg/mol +# +# Moles of Albite per liter pore space calculation: +# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space +# Mass of Albite per liter pore space 6.07x0.02 = 0.121 kg Albite/L pore space +# Moles of Albite per liter pore space 0.607/0.262 = 0.46 mol Albite/L pore space +# +# Specific area calculation: +# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Albite/sphere +# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Albite/sphere +# Moles of Albite in sphere 1.36e-9/0.262 = 5.20e-9 mol Albite/sphere +# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere +# Specific area of Albite in sphere 3.14e-8/5.20e-9 = 6.04 m^2/mol Albite + +Albite + -start +1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 +2 REM PARM(1) = Specific area of Albite m^2/mol Albite +3 REM PARM(2) = Adjusts lab rate to field rate +4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) +5 REM Albite parameters +10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3 +20 RESTORE 10 +30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH +40 DATA 3500, 2000, 2500, 2000 +50 RESTORE 40 +60 READ e_H, e_H2O, e_OH, e_CO2 +70 pk_CO2 = 13 +80 n_CO2 = 0.6 +100 REM Generic rate follows +110 dif_temp = 1/TK - 1/281 +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +130 REM rate by H+ +140 pk_H = pk_H + e_H * dif_temp +150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) +160 REM rate by hydrolysis +170 pk_H2O = pk_H2O + e_H2O * dif_temp +180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) +190 REM rate by OH- +200 pk_OH = pk_OH + e_OH * dif_temp +210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH +220 REM rate by CO2 +230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp +240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("Albite")) +280 moles = rate * TIME +290 SAVE moles + -end + +######## +#Calcite +######## +# Example of KINETICS data block for calcite rate, +# in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257 +# KINETICS 1 +# Calcite +# -tol 1e-8 +# -m0 3.e-3 +# -m 3.e-3 +# -parms 1.67e5 0.6 # cm^2/mol calcite, exp factor +# -time 1 day + +Calcite + -start +1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite +2 REM PARM(2) = exponent for M/M0 + +10 si_cc = SI("Calcite") +20 IF (M <= 0 and si_cc < 0) THEN GOTO 200 +30 k1 = 10^(0.198 - 444 / TK ) +40 k2 = 10^(2.84 - 2177 /TK ) +50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317 / TK) +60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737 / TK ) +80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M +110 rate = area * (k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O")) +120 rate = rate * (1 - 10^(2/3*si_cc)) +130 moles = rate * 0.001 * TIME # convert from mmol to mol +200 SAVE moles + -end + +####### +#Pyrite +####### +# +# Williamson, M.A. and Rimstidt, J.D., 1994, +# Geochimica et Cosmochimica Acta, v. 58, p. 5443-5454, +# rate equation is mol m^-2 s^-1. +# +# Example of KINETICS data block for pyrite rate: +# KINETICS 1 +# Pyrite +# -tol 1e-8 +# -m0 5.e-4 +# -m 5.e-4 +# -parms 0.3 0.67 .5 -0.11 +# -time 1 day in 10 +Pyrite + -start +1 REM Williamson and Rimstidt, 1994 +2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) +3 REM PARM(2) = exp for (M/M0) +4 REM PARM(3) = exp for O2 +5 REM PARM(4) = exp for H+ + +10 REM Dissolution in presence of DO +20 if (M <= 0) THEN GOTO 200 +30 if (SI("Pyrite") >= 0) THEN GOTO 200 +40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+") +50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0) +60 moles = 10^(log_area + log_rate) * TIME +200 SAVE moles + -end + +########## +#Organic_C +########## +# +# Example of KINETICS data block for SOC (sediment organic carbon): +# KINETICS 1 +# Organic_C +# -formula C +# -tol 1e-8 +# -m 5e-3 # SOC in mol +# -time 30 year in 15 +Organic_C + -start +1 REM Additive Monod kinetics for SOC (sediment organic carbon) +2 REM Electron acceptors: O2, NO3, and SO4 + +10 if (M <= 0) THEN GOTO 200 +20 mO2 = MOL("O2") +30 mNO3 = TOT("N(5)") +40 mSO4 = TOT("S(6)") +50 k_O2 = 1.57e-9 # 1/sec +60 k_NO3 = 1.67e-11 # 1/sec +70 k_SO4 = 1.e-13 # 1/sec +80 rate = k_O2 * mO2/(2.94e-4 + mO2) +90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3) +100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4) +110 moles = rate * M * (M/M0) * TIME +200 SAVE moles + -end + +########### +#Pyrolusite +########### +# +# Postma, D. and Appelo, C.A.J., 2000, GCA, vol. 64, pp. 1237-1247. +# Rate equation given as mol L^-1 s^-1 +# +# Example of KINETICS data block for Pyrolusite +# KINETICS 1-12 +# Pyrolusite +# -tol 1.e-7 +# -m0 0.1 +# -m 0.1 +# -time 0.5 day in 10 +Pyrolusite + -start +10 if (M <= 0) THEN GOTO 200 +20 sr_pl = SR("Pyrolusite") +30 if (sr_pl > 1) THEN GOTO 100 +40 REM sr_pl <= 1, undersaturated +50 Fe_t = TOT("Fe(2)") +60 if Fe_t < 1e-8 then goto 200 +70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl) +80 GOTO 200 +100 REM sr_pl > 1, supersaturated +110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME +200 SAVE moles * SOLN_VOL + -end + +END +# ============================================================================================= +#(a) means amorphous. (d) means disordered, or less crystalline. +#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt), +#precipitated, indicates an initial precipitate that is less crystalline. +#Zn(OH)2(e) indicates a specific crystal form, epsilon. +# ============================================================================================= +# For the reaction aA + bB = cC + dD, +# with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B), +# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT). +# Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin. +# Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS. +# These binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are +# hard-coded in calc_PR(): +# kij CH4 CO2 H2S N2 +# H2O 0.49 0.19 0.19 0.49 +# but are overwritten by the data block GAS_BINARY_PARAMETERS of this file. +# ============================================================================================= +# The molar volumes of solids are entered with +# -Vm vm cm3/mol +# vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted. +# Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from +# Deer, Howie and Zussman, The rock-forming minerals, Longman. +# -------------------- +# Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich- +# type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with +# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4 +# The volume (cm3/mol) is +# Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb) + a3 / (T - 228) + +# a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn) +# + z^2 / 2 * Av * f(I^0.5) +# + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4 +# Volumina at I = 0 are obtained using supcrt92 formulas (Johnson et al., 1992, CG 18, 899). +# 41.84 transforms cal/bar/mol into cm3/mol. +# pb is pressure in bar. +# W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation, +# W is fitted on measured solution densities. +# z is charge of the solute species. +# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic). +# a0 is the ion-size parameter in the extended Debye-Hückel equation: +# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), +# a0 = -gamma x for cations, = 0 for anions. +# For details, consult ref. 1. +# ============================================================================================= +# The viscosity is calculated with a (modified) Jones-Dole equation: +# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i) +# Parameters are for calculating the B and D terms: +# -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0 +# # b0 b1 b2 d1 d2 d3 tan +# z_i is absolute charge number, m_i is molality of i +# B_i = b0 + b1 exp(-b2 * tc) +# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions +# D_i = d1 * exp(-d2 tc) +# n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 · m_i)^d3) / (2 + fI), fI is an ionic strength term. +# For details, consult ref. 4. +# +# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67. +# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725. +# ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113. +# ref. 4: Appelo and Parkhurst in prep., for details see subroutine viscosity in transport.cpp +# +# ============================================================================================= +# It remains the responsibility of the user to check the calculated results, for example with +# measured solubilities as a function of (P, T). From ec0212ded233929c14fc4bc5d6f0d61604ef3c8e Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Wed, 12 Feb 2025 22:31:30 -0700 Subject: [PATCH 55/57] removed tabs before eol in stimela.dat. Updated RELEASE.TXT. --- stimela.dat | 4228 +++++++++++++++++++++++++-------------------------- 1 file changed, 2114 insertions(+), 2114 deletions(-) diff --git a/stimela.dat b/stimela.dat index 7b06dca3..09f9c650 100644 --- a/stimela.dat +++ b/stimela.dat @@ -1,2129 +1,2129 @@ -# stimela.dat (version 3.8.6) (stimela version of phreeqc.dat) -# under development by Peter de Moel (Omnisys) for Stimela platform at Delft University of Technology -# based on: phreeqc.dat (file date 2025-01-07, in IPhreeqcCOM-3.8.6-17100-x64.msi) -# Stimela is focussed on modelling for water and waste water treatment +# stimela.dat (version 3.8.6) (stimela version of phreeqc.dat) +# under development by Peter de Moel (Omnisys) for Stimela platform at Delft University of Technology +# based on: phreeqc.dat (file date 2025-01-07, in IPhreeqcCOM-3.8.6-17100-x64.msi) +# Stimela is focussed on modelling for water and waste water treatment # Further info on using PHREEQC for water treatment, and PHREEQC in Excel can be found on https://ac4e.omnisys.nl/ - -# list of modifications: -# - added Amm (with master species AmmH+) as used in amm.dat for redox-uncoupled NH3 (for using Tony Appelo's input files) -# - added [N-3] (with master species [N-3]H4+) as alternative for redox-uncoupled Amm (for readable chemical formula) -# - added [Fe+2], [Mn+2] and [N+3] (with master species [Fe+2]+2 , [Mn+2]+2 and [N+3]O2-) for redox-uncoupled Fe+2, Mn+2 and NO2- -# - added [C-4] and [S-2] (with master species [C-4]H4 and H2[S-2]) as alternatives for redox-uncoupled Mtg and Sg) -# - added solid Vaterite (CaCO3) (included in Standard Methods 2330 (2010)) -# - unchanged analytic for solid Calcite (phreeqc 3.7.0. introduced modified version, deviated from Standard Methods 2330 - 2016) -# - modified values for element_gfw according to Abridged Standard Atomic Weights from TSAW 2013 (CIAAW/IUPAC) (https://www.ciaaw.org/abridged-atomic-weights.htm) -# end of list of modifications - -# File 1 = C:\GitPrograms\phreeqc3-1\database\phreeqc.dat, 22/05/2024 19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b -# Created 22 May 2024 19:55:37 -# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts phreeqc.dat - -# phreeqc.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on: -# diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. -# Details are given at the end of this file. - -SOLUTION_MASTER_SPECIES + +# list of modifications: +# - added Amm (with master species AmmH+) as used in amm.dat for redox-uncoupled NH3 (for using Tony Appelo's input files) +# - added [N-3] (with master species [N-3]H4+) as alternative for redox-uncoupled Amm (for readable chemical formula) +# - added [Fe+2], [Mn+2] and [N+3] (with master species [Fe+2]+2 , [Mn+2]+2 and [N+3]O2-) for redox-uncoupled Fe+2, Mn+2 and NO2- +# - added [C-4] and [S-2] (with master species [C-4]H4 and H2[S-2]) as alternatives for redox-uncoupled Mtg and Sg) +# - added solid Vaterite (CaCO3) (included in Standard Methods 2330 (2010)) +# - unchanged analytic for solid Calcite (phreeqc 3.7.0. introduced modified version, deviated from Standard Methods 2330 - 2016) +# - modified values for element_gfw according to Abridged Standard Atomic Weights from TSAW 2013 (CIAAW/IUPAC) (https://www.ciaaw.org/abridged-atomic-weights.htm) +# end of list of modifications + +# File 1 = C:\GitPrograms\phreeqc3-1\database\phreeqc.dat, 22/05/2024 19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b +# Created 22 May 2024 19:55:37 +# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts phreeqc.dat + +# phreeqc.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on: +# diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. +# Details are given at the end of this file. + +SOLUTION_MASTER_SPECIES # Modified acc. TSAW calculated -#element species alk gfw_formula element_gfw # phreeqc.dat (if modified) -# +#element species alk gfw_formula element_gfw # phreeqc.dat (if modified) +# H H+ -1 H 1.0080 1.008 1,008 -H(0) H2 0 H -H(1) H+ -1 0 -E e- 0 0.0 0 +H(0) H2 0 H +H(1) H+ -1 0 +E e- 0 0.0 0 O H2O 0 O 15.999 # 16 15,999 -O(0) O2 0 O -O(-2) H2O 0 0 +O(0) O2 0 O +O(-2) H2O 0 0 Ca Ca+2 0 Ca 40.078 # 40.08 40,078 -Mg Mg+2 0 Mg 24.305 # 24.312 -Na Na+ 0 Na 22.990 # 22.9898 -K K+ 0 K 39.098 # 39.102 -Fe Fe+2 0 Fe 55.845 # 55.847 -Fe(+2) Fe+2 0 Fe -Fe(+3) Fe+3 -2 Fe -Mn Mn+2 0 Mn 54.938 -Mn(+2) Mn+2 0 Mn -Mn(+3) Mn+3 0 Mn -Al Al+3 0 Al 26.982 # 26.9815 -Ba Ba+2 0 Ba 137.33 # 137.34 -Sr Sr+2 0 Sr 87.62 -Si H4SiO4 0 SiO2 28.085 # 28.0843 -Cl Cl- 0 Cl 35.45 # 35.453 +Mg Mg+2 0 Mg 24.305 # 24.312 +Na Na+ 0 Na 22.990 # 22.9898 +K K+ 0 K 39.098 # 39.102 +Fe Fe+2 0 Fe 55.845 # 55.847 +Fe(+2) Fe+2 0 Fe +Fe(+3) Fe+3 -2 Fe +Mn Mn+2 0 Mn 54.938 +Mn(+2) Mn+2 0 Mn +Mn(+3) Mn+3 0 Mn +Al Al+3 0 Al 26.982 # 26.9815 +Ba Ba+2 0 Ba 137.33 # 137.34 +Sr Sr+2 0 Sr 87.62 +Si H4SiO4 0 SiO2 28.085 # 28.0843 +Cl Cl- 0 Cl 35.45 # 35.453 C CO3-2 2 HCO3 12.011 # 12.0111 12,011 -C(+4) CO3-2 2 HCO3 -C(-4) CH4 0 CH4 +C(+4) CO3-2 2 HCO3 +C(-4) CH4 0 CH4 Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.043 # 50.05 50,043 S SO4-2 0 SO4 32.06 # 32.064 32,06 -S(6) SO4-2 0 SO4 -S(-2) HS- 1 S +S(6) SO4-2 0 SO4 +S(-2) HS- 1 S N NO3- 0 N 14.007 # 14.0067 14,007 -N(+5) NO3- 0 N -N(+3) NO2- 0 N -N(0) N2 0 N -N(-3) NH4+ 0 N # 14.0067 -# begin modification stimela.dat -# uncommented Amm definitions +N(+5) NO3- 0 N +N(+3) NO2- 0 N +N(0) N2 0 N +N(-3) NH4+ 0 N # 14.0067 +# begin modification stimela.dat +# uncommented Amm definitions Amm AmmH+ 0 AmmH 17.031 # 17,031 -# end modification stimela.dat -B H3BO3 0 B 10.81 -P PO4-3 2 P 30.974 # 30.9738 -F F- 0 F 18.998 # 18.9984 -Li Li+ 0 Li 6.94 # 6.939 -Br Br- 0 Br 79.904 -Zn Zn+2 0 Zn 65.38 # 65.37 -Cd Cd+2 0 Cd 112.41 # 112.4 -Pb Pb+2 0 Pb 207.2 # 207.19 -Cu Cu+2 0 Cu 63.546 -Cu(+2) Cu+2 0 Cu -Cu(+1) Cu+1 0 Cu -# redox-uncoupled gases +# end modification stimela.dat +B H3BO3 0 B 10.81 +P PO4-3 2 P 30.974 # 30.9738 +F F- 0 F 18.998 # 18.9984 +Li Li+ 0 Li 6.94 # 6.939 +Br Br- 0 Br 79.904 +Zn Zn+2 0 Zn 65.38 # 65.37 +Cd Cd+2 0 Cd 112.41 # 112.4 +Pb Pb+2 0 Pb 207.2 # 207.19 +Cu Cu+2 0 Cu 63.546 +Cu(+2) Cu+2 0 Cu +Cu(+1) Cu+1 0 Cu +# redox-uncoupled gases Hdg Hdg 0 Hdg 2.016 # H2 gas 2,016 Oxg Oxg 0 Oxg 31.998 # 32 O2 gas 31,998 Mtg Mtg 0 Mtg 16.043 # 16.032 CH4 gas 16,043 Sg H2Sg 0 H2Sg 34.076 # 34.064 H2S gas 34,076 Ntg Ntg 0 Ntg 28.014 # 28.0134 N2 gas 28,014 -# begin modification stimela.dat -# added redox-uncoupled (inert) elements: [Fe+2], [Mn+2] and [N+3] -[Fe+2] [Fe+2]+2 0 Fe 55.845 -[Mn+2] [Mn+2]+2 0 Mn 54.938 -[N+3] [N+3]O2- 0 N 14.007 -# redox_uncoupled elements Amm (NH3), Mtg (CH4) and Sg (H2S) are not readable chemical formula -# replaced with uniform notation for redox-uncoupled (inert) elements: [N-3], [C-4] and [S-2] -[N-3] [N-3]H4+ 0 NH4 14.007 # Amm = [N-3]H3 -[C-4] [C-4]H4 0 CH4 12.011 # Mtg = [C-4]H4 -[S-2] H2[S-2] 0 H2S 32.06 # Sg = [S-2] -# uniform notation omitted for Oxg (O2), Hdg (H2) and Ntg (N2), to limit modifications from phreeqc.dat -# end modification stimela.dat -SOLUTION_SPECIES -H+ = H+ - -gamma 9 0 - -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4 - -dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0 - # Dw(25 C) dw_T a a2 visc a3 a_v_dif - # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc - # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion. - - # For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.206 for H+) - # a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.) - # a3 = -10 ? ka = DH_B * a * mu^a2 (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.) - # -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database) - - # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT. -e- = e- -H2O = H2O - -dw 2.299e-9 -254 - # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence -Li+ = Li+ - -gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2 - -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138 - -viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl - -dw 1.03e-9 -14 4.03 0.8341 1.679 -Na+ = Na+ - -gamma 4 0.075 - -gamma 4.08 0.082 # halite solubility - -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 - # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 # for densities (rho) when I > 3. - -viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062 - -dw 1.33e-9 75 3.627 0 0.7037 -K+ = K+ - -gamma 3.5 0.015 - -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 - -viscosity 0.116 -0.191 1.52e-2 1.4e-2 2.59e-2 0.9028 - -dw 1.96e-9 254 3.484 0 0.1964 -Mg+2 = Mg+2 - -gamma 5.5 0.2 - -Vm -1.41 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 - -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 - -dw 0.705e-9 -4 5.569 0 1.047 -Ca+2 = Ca+2 - -gamma 5 0.165 - -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1 - -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.3 # ref. 4, CaCl2 < 6 M - -dw 0.792e-9 34 5.411 0 1.046 -Sr+2 = Sr+2 - -gamma 5.26 0.121 - -Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97 - -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 - -dw 0.794e-9 149 0.805 1.961 1e-9 0.7876 -Ba+2 = Ba+2 - -gamma 5 0 - -gamma 4 0.153 # Barite solubility - -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 - -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768 - -dw 0.848e-9 174 10.53 0 3 -Fe+2 = Fe+2 - -gamma 6 0 - -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 - -dw 0.719e-9 -Mn+2 = Mn+2 - -gamma 6 0 - -Vm -1.1 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 - -dw 0.688e-9 -Al+3 = Al+3 - -gamma 9 0 - -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353 - -dw 0.559e-9 -H4SiO4 = H4SiO4 - -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt 2*H2O in a1 - -dw 1.1e-9 -Cl- = Cl- - -gamma 3.5 0.015 - -gamma 3.63 0.017 # cf. pitzer.dat - -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 - -viscosity 0 0 0 0 0 0 1 # the reference solute - -dw 2.033e-9 216 3.16 0.2071 0.7432 -CO3-2 = CO3-2 - -gamma 5.4 0 - -Vm 6.09 -2.78 -0.405 -5.3 5.02 0 0.169 101 -1.38e-2 0.9316 - -viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147 - -dw 0.955e-9 -103 2.246 7.13e-2 0.3686 -SO4-2 = SO4-2 - -gamma 5 -0.04 - -Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC - -viscosity -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605 - -dw 1.07e-9 -114 17 6.02e-2 4.94e-2 -NO3- = NO3- - -gamma 3 0 - -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 - -viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381 - -dw 1.9e-9 104 1.11 -# begin modification stimela.dat -# uncommented Amm definitions -AmmH+ = AmmH+ - -gamma 2.5 0 - -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 - -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 - -dw 1.98e-9 203 1.47 2.644 6.81e-2 -# added [N-3]H4+, [N+3]O2-, [Fe+2]+2 and [Mn+2]+2 -[N-3]H4+ = [N-3]H4+ - -gamma 2.5 0 - -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 - -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 - -dw 1.98e-9 203 1.47 2.644 6.81e-2 -[N+3]O2- = [N+3]O2- - -gamma 3 0 - -Vm 5.5864 5.859 3.4472 -3.0212 1.1847 # supcrt - -dw 1.91e-9 -[Fe+2]+2 = [Fe+2]+2 - -gamma 6 0 - -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 - -dw 0.719e-9 -[Mn+2]+2 = [Mn+2]+2 - -gamma 6 0 - -Vm -1.1 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 - -dw 0.688e-9 -# end modification stimela.dat -H3BO3 = H3BO3 - -Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt - -dw 1.1e-9 -PO4-3 = PO4-3 - -gamma 4 0 - -Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 - -dw 0.612e-9 -F- = F- - -gamma 3.5 0 - -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 - -viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586 - -dw 1.46e-9 -36 4.352 -Br- = Br- - -gamma 3 0 - -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 - -viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859 - -dw 2.09e-9 208 3.5 0 0.5737 -Zn+2 = Zn+2 - -gamma 5 0 - -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 - -dw 0.715e-9 -Cd+2 = Cd+2 - -Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1 - -dw 0.717e-9 -Pb+2 = Pb+2 - -Vm -0.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt - -dw 0.945e-9 -Cu+2 = Cu+2 - -gamma 6 0 - -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 - -dw 0.733e-9 -# redox-uncoupled gases -Hdg = Hdg # H2 - -Vm 6.52 0.78 0.12 # supcrt - -dw 5.13e-9 -Oxg = Oxg # O2 - -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt - -dw 2.35e-9 -Mtg = Mtg # CH4 - -Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125 - -dw 1.85e-9 -Ntg = Ntg # N2 - -Vm 7 # Pray et al., 1952, IEC 44 1146 - -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 -H2Sg = H2Sg # H2S - -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 - -dw 2.1e-9 -# begin modification stimela.dat -[C-4]H4 = [C-4]H4 # CH4 - -Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125 - -dw 1.85e-9 -H2[S-2] = H2[S-2] # H2S - -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 - -dw 2.1e-9 -# end modification stimela.dat -# aqueous species -H2O = OH- + H+ - -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 - -gamma 3.5 0 - -Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1 - -viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH - -dw 5.27e-9 478 0.8695 -2 H2O = O2 + 4 H+ + 4 e- - -log_k -86.08 - -delta_h 134.79 kcal - -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt - -dw 2.35e-9 -2 H+ + 2 e- = H2 - -log_k -3.15 - -delta_h -1.759 kcal - -Vm 6.52 0.78 0.12 # supcrt - -dw 5.13e-9 -H+ + Cl- = HCl - -log_k -0.5 - -analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50°C - -gamma 0 0.4256 - -viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223 -CO3-2 + H+ = HCO3- - -log_k 10.329; -delta_h -3.561 kcal - -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 - -gamma 5.4 0 - -Vm 10.26 -2.92 -12.58 -0.241 2.23 0 -5.49 320 2.83e-2 1.144 - -viscosity -0.6 1.366 -1.216e-2 0e-2 3.139e-2 -1.135 1.253 - -dw 1.18e-9 -190 11.386 -CO3-2 + 2 H+ = CO2 + H2O - -log_k 16.681 - -delta_h -5.738 kcal - -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 - -Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171 - -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 - -viscosity 6.8e-3 9.03e-2 3.27e-2 0 0 0 0.18 - -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 -2 CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T - -log_k -1.8 - -analytical_expression 8.68 -0.0103 -2190 - -Vm 14.58 1.84 4.14 -2.46 -3.2 - -viscosity 1.36e-2 0.1806 3.27e-2 0 0 0 0.36 - -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 -CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O - -log_k 41.071 - -delta_h -61.039 kcal - -Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125 - -dw 1.85e-9 -SO4-2 + H+ = HSO4- - -log_k 1.988; -delta_h 3.85 kcal - -analytic -56.889 0.006473 2307.9 19.8858 - -Vm 8.2 9.259 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 - -viscosity 0.5 -6.97e-2 6.07e-2 1e-5 -0.1333 0.4865 0.7987 - -dw 1.22e-9 1000 15 2.861 -HS- = S-2 + H+ - -log_k -12.918 - -delta_h 12.1 kcal - -gamma 5 0 - -dw 0.731e-9 -SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O - -log_k 33.65 - -delta_h -60.14 kcal - -gamma 3.5 0 - -Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt - -dw 1.73e-9 -HS- + H+ = H2S - -log_k 6.994; -delta_h -5.3 kcal - -analytical -11.17 0.02386 3279 - -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 - -dw 2.1e-9 -2 H2S = (H2S)2 # activity correction for H2S solubility at high P, T - -analytical_expression 10.227 -0.01384 -2200 - -Vm 36.41 -71.95 0 0 2.58 - -dw 2.1e-9 -H2Sg = HSg- + H+ - -log_k -6.994; -delta_h 5.3 kcal - -analytical_expression 11.17 -0.02386 -3279 - -gamma 3.5 0 - -Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt - -dw 1.73e-9 -2 H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T - -analytical_expression 10.227 -0.01384 -2200 - -Vm 36.41 -71.95 0 0 2.58 - -dw 2.1e-9 -# begin modification stimela.dat -H2[S-2] = H[S-2]- + H+ - -log_k -6.994; -delta_h 5.3 kcal - -analytical_expression 11.17 -0.02386 -3279 - -gamma 3.5 0 - -Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt - -dw 1.73e-9 1.73e-9 -2 H2[S-2] = (H2[S-2])2 # activity correction for H2S solubility at high P, T - -analytical_expression 10.227 -0.01384 -2200 - -Vm 36.41 -71.95 0 0 2.58 - -dw 2.1e-9 -# end modification stimela.dat -NO3- + 2 H+ + 2 e- = NO2- + H2O - -log_k 28.57 - -delta_h -43.76 kcal - -gamma 3 0 - -Vm 5.5864 5.859 3.4472 -3.0212 1.1847 # supcrt - -dw 1.91e-9 -2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O - -log_k 207.08 - -delta_h -312.13 kcal - -Vm 7 # Pray et al., 1952, IEC 44 1146 - -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 -NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O - -log_k 119.077 - -delta_h -187.055 kcal - -gamma 2.5 0 - -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 - -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 - -dw 1.98e-9 203 1.47 2.644 6.81e-2 -# begin modification stimela.dat -# uncommented Amm definitions -AmmH+ = Amm + H+ - -log_k -9.252 - -delta_h 12.48 kcal - -analytic 0.6322 -0.001225 -2835.76 - -Vm 6.69 2.8 3.58 -2.88 1.43 - -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 - -dw 2.28e-9 -# definition [N-3]H3 -[N-3]H4+ = [N-3]H3 + H+ - -log_k -9.252 - -delta_h 12.48 kcal - -analytic 0.6322 -0.001225 -2835.76 - -Vm 6.69 2.8 3.58 -2.88 1.43 - -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 - -dw 2.28e-9 -# end modification stimela.dat -NH4+ = NH3 + H+ - -log_k -9.252 - -delta_h 12.48 kcal - -analytic 0.6322 -0.001225 -2835.76 - -Vm 6.69 2.8 3.58 -2.88 1.43 - -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 - -dw 2.28e-9 -# begin modification stimela.dat -# uncommented Amm definitions -AmmH+ + SO4-2 = AmmHSO4- - -gamma 2.08 -0.0416 - -log_k 1.211; -delta_h 8.56 kJ - -Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172 - -viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627 - -dw 0.9e-9 100 2.1 2 0 -# definition [N-3]H4SO4- -[N-3]H4+ + SO4-2 = [N-3]H4SO4- - -gamma 2.08 -0.0416 - -log_k 1.211; -delta_h 8.56 kJ - -Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172 - -viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627 - -dw 0.9e-9 100 2.1 2 0 -# end modification stimela.dat -NH4+ + SO4-2 = NH4SO4- - -gamma 2.08 -0.0416 - -log_k 1.211; -delta_h 8.56 kJ - -Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172 - -viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627 - -dw 0.9e-9 100 2.1 2 0 -H3BO3 = H2BO3- + H+ - -log_k -9.24 - -delta_h 3.224 kcal -H3BO3 + F- = BF(OH)3- - -log_k -0.4 - -delta_h 1.85 kcal -H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O - -log_k 7.63 - -delta_h 1.618 kcal -H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O - -log_k 13.67 - -delta_h -1.614 kcal -H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O - -log_k 20.28 - -delta_h -1.846 kcal -PO4-3 + H+ = HPO4-2 - -log_k 12.346 - -delta_h -3.53 kcal - -gamma 5 0 - -dw 0.69e-9 - -Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1 -PO4-3 + 2 H+ = H2PO4- - -log_k 19.553 - -delta_h -4.52 kcal - -gamma 5.4 0 - -Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1 - -dw 0.846e-9 -PO4-3 + 3 H+ = H3PO4 - log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3 - delta_h -10.1 kJ - -Vm 7.47 12.4 6.29 -3.29 0 -H+ + F- = HF - -log_k 3.18 - -delta_h 3.18 kcal - -analytic -2.033 0.012645 429.01 - -Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt -H+ + 2 F- = HF2- - -log_k 3.76 - -delta_h 4.55 kcal - -Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt -Ca+2 + H2O = CaOH+ + H+ - -log_k -12.78 -Ca+2 + CO3-2 = CaCO3 - -log_k 3.224; -delta_h 3.545 kcal - -analytic -1228.732 -0.29944 35512.75 485.818 - -dw 4.46e-10 # complexes: calc'd with the Pikal formula - -Vm -.243 -8.3748 9.0417 -2.4328 -.03 # supcrt -Ca+2 + CO3-2 + H+ = CaHCO3+ - -log_k 10.91; -delta_h 4.38 kcal - -analytic -6.009 3.377e-2 2044 - -gamma 6 0 - -Vm 30.19 .01 5.75 -2.78 .308 5.4 - -dw 5.06e-10 -Ca+2 + SO4-2 = CaSO4 - -log_k 2.25 - -delta_h 1.325 kcal - -dw 4.71e-10 - -Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt -Ca+2 + HSO4- = CaHSO4+ - -log_k 1.08 -Ca+2 + PO4-3 = CaPO4- - -log_k 6.459 - -delta_h 3.1 kcal - -gamma 5.4 0 -Ca+2 + HPO4-2 = CaHPO4 - -log_k 2.739 - -delta_h 3.3 kcal -Ca+2 + H2PO4- = CaH2PO4+ - -log_k 1.408 - -delta_h 3.4 kcal - -gamma 5.4 0 -# Ca+2 + F- = CaF+ - # -log_k 0.94 - # -delta_h 4.120 kcal - # -gamma 5.5 0.0 - # -Vm .9846 -5.3773 7.8635 -2.5567 .6911 5.5 # supcrt -Mg+2 + H2O = MgOH+ + H+ - -log_k -11.44 - -delta_h 15.952 kcal - -gamma 6.5 0 -Mg+2 + CO3-2 = MgCO3 - -log_k 2.98 - -delta_h 2.713 kcal - -analytic 0.991 0.00667 - -Vm -0.5837 -9.2067 9.3687 -2.3984 -.03 # supcrt - -dw 4.21e-10 -Mg+2 + H+ + CO3-2 = MgHCO3+ - -log_k 11.399 - -delta_h -2.771 kcal - -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 - -gamma 4 0 - -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt - -dw 4.78e-10 -Mg+2 + SO4-2 = MgSO4 - -gamma 0 0.2 - -log_k 2.42; -delta_h 19 kJ - -analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC - -Vm 8.65 -10.21 29.58 -18.6 1.061 - -viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696 - -dw 4.45e-10 -SO4-2 + MgSO4 = Mg(SO4)2-2 - -gamma 7 0.047 - -log_k 0.52; -delta_h -13.6 kJ - -analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC - -Vm -8.14 -62.2 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2 - -viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3 - -dw 0.845e-9 -200 8 0 0.965 -Mg+2 + PO4-3 = MgPO4- - -log_k 6.589 - -delta_h 3.1 kcal - -gamma 5.4 0 -Mg+2 + HPO4-2 = MgHPO4 - -log_k 2.87 - -delta_h 3.3 kcal -Mg+2 + H2PO4- = MgH2PO4+ - -log_k 1.513 - -delta_h 3.4 kcal - -gamma 5.4 0 -Mg+2 + F- = MgF+ - -log_k 1.82 - -delta_h 3.2 kcal - -gamma 4.5 0 - -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt -# Na+ + OH- = NaOH - # -log_k -14.7 # remove this complex -Na+ + HCO3- = NaHCO3 - -log_k -0.06; -delta_h 21 kJ - -gamma 0 0.2 - -Vm 7.95 0 0 0 0.609 - -viscosity -4e-2 -2.717 1.67e-5 - -dw 6.73e-10 -Na+ + SO4-2 = NaSO4- - -gamma 5.5 0 - -log_k 0.6; -delta_h -14.4 kJ - -analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC - -Vm 1.99 -10.78 21.88 -12.7 1.601 5 32.38 501 1.565e-2 0.2325 - -viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208 - -dw 1.13e-9 -23 8.5 0.392 0.521 -Na+ + HPO4-2 = NaHPO4- - -log_k 0.29 - -gamma 5.4 0 - -Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1 -Na+ + F- = NaF - -log_k -0.24 - -Vm 2.7483 -1.0708 6.1709 -2.7347 -.03 # supcrt -K+ + HCO3- = KHCO3 - -log_k -0.35; -delta_h 12 kJ - -gamma 0 9.4e-3 - -Vm 9.48 0 0 0 -0.542 - -viscosity 0.7 -1.289 9e-2 -K+ + SO4-2 = KSO4- - -gamma 5.4 0.19 - -log_k 0.6; -delta_h -10.4 kJ - -analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC - -Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919 - -viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69 - -dw 0.9e-9 63 8.48 0 1.8 -K+ + HPO4-2 = KHPO4- - -log_k 0.29 - -gamma 5.4 0 - -Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1 -Fe+2 + H2O = FeOH+ + H+ - -log_k -9.5 - -delta_h 13.2 kcal - -gamma 5 0 -Fe+2 + 3 H2O = Fe(OH)3- + 3 H+ - -log_k -31 - -delta_h 30.3 kcal - -gamma 5 0 -Fe+2 + Cl- = FeCl+ - -log_k 0.14 -Fe+2 + CO3-2 = FeCO3 - -log_k 4.38 -Fe+2 + HCO3- = FeHCO3+ - -log_k 2 -Fe+2 + SO4-2 = FeSO4 - -log_k 2.25 - -delta_h 3.23 kcal - -Vm -13 0 123 -Fe+2 + HSO4- = FeHSO4+ - -log_k 1.08 -Fe+2 + 2 HS- = Fe(HS)2 - -log_k 8.95 -Fe+2 + 3 HS- = Fe(HS)3- - -log_k 10.987 -Fe+2 + HPO4-2 = FeHPO4 - -log_k 3.6 -Fe+2 + H2PO4- = FeH2PO4+ - -log_k 2.7 - -gamma 5.4 0 -Fe+2 + F- = FeF+ - -log_k 1 -Fe+2 = Fe+3 + e- - -log_k -13.02 - -delta_h 9.68 kcal - -gamma 9 0 -Fe+3 + H2O = FeOH+2 + H+ - -log_k -2.19 - -delta_h 10.4 kcal - -gamma 5 0 -Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ - -log_k -5.67 - -delta_h 17.1 kcal - -gamma 5.4 0 -Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ - -log_k -12.56 - -delta_h 24.8 kcal -Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ - -log_k -21.6 - -delta_h 31.9 kcal - -gamma 5.4 0 -Fe+2 + 2 H2O = Fe(OH)2 + 2 H+ - -log_k -20.57 - -delta_h 28.565 kcal -2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+ - -log_k -2.95 - -delta_h 13.5 kcal -3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+ - -log_k -6.3 - -delta_h 14.3 kcal -Fe+3 + Cl- = FeCl+2 - -log_k 1.48 - -delta_h 5.6 kcal - -gamma 5 0 -Fe+3 + 2 Cl- = FeCl2+ - -log_k 2.13 - -gamma 5 0 -Fe+3 + 3 Cl- = FeCl3 - -log_k 1.13 -Fe+3 + SO4-2 = FeSO4+ - -log_k 4.04 - -delta_h 3.91 kcal - -gamma 5 0 -Fe+3 + HSO4- = FeHSO4+2 - -log_k 2.48 -Fe+3 + 2 SO4-2 = Fe(SO4)2- - -log_k 5.38 - -delta_h 4.6 kcal -Fe+3 + HPO4-2 = FeHPO4+ - -log_k 5.43 - -delta_h 5.76 kcal - -gamma 5 0 -Fe+3 + H2PO4- = FeH2PO4+2 - -log_k 5.43 - -gamma 5.4 0 -Fe+3 + F- = FeF+2 - -log_k 6.2 - -delta_h 2.7 kcal - -gamma 5 0 -Fe+3 + 2 F- = FeF2+ - -log_k 10.8 - -delta_h 4.8 kcal - -gamma 5 0 -Fe+3 + 3 F- = FeF3 - -log_k 14 - -delta_h 5.4 kcal -Mn+2 + H2O = MnOH+ + H+ - -log_k -10.59 - -delta_h 14.4 kcal - -gamma 5 0 -Mn+2 + 3 H2O = Mn(OH)3- + 3 H+ - -log_k -34.8 - -gamma 5 0 -Mn+2 + Cl- = MnCl+ - -log_k 0.61 - -gamma 5 0 - -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 -Mn+2 + 2 Cl- = MnCl2 - -log_k 0.25 - -Vm 1e-5 0 144 -Mn+2 + 3 Cl- = MnCl3- - -log_k -0.31 - -gamma 5 0 - -Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1 -Mn+2 + CO3-2 = MnCO3 - -log_k 4.9 -Mn+2 + HCO3- = MnHCO3+ - -log_k 1.95 - -gamma 5 0 -Mn+2 + SO4-2 = MnSO4 - -log_k 2.25 - -delta_h 3.37 kcal - -Vm -1.31 -1.83 62.3 -2.7 -Mn+2 + 2 NO3- = Mn(NO3)2 - -log_k 0.6 - -delta_h -0.396 kcal - -Vm 6.16 0 29.4 0 0.9 -Mn+2 + F- = MnF+ - -log_k 0.84 - -gamma 5 0 -Mn+2 = Mn+3 + e- - -log_k -25.51 - -delta_h 25.8 kcal - -gamma 9 0 -Al+3 + H2O = AlOH+2 + H+ - -log_k -5 - -delta_h 11.49 kcal - -analytic -38.253 0 -656.27 14.327 - -gamma 5.4 0 - -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # Barta and Hepler, 1986, Can. J. Chem. 64, 353 -Al+3 + 2 H2O = Al(OH)2+ + 2 H+ - -log_k -10.1 - -delta_h 26.9 kcal - -gamma 5.4 0 - -analytic 88.5 0 -9391.6 -27.121 -Al+3 + 3 H2O = Al(OH)3 + 3 H+ - -log_k -16.9 - -delta_h 39.89 kcal - -analytic 226.374 0 -18247.8 -73.597 -Al+3 + 4 H2O = Al(OH)4- + 4 H+ - -log_k -22.7 - -delta_h 42.3 kcal - -analytic 51.578 0 -11168.9 -14.865 - -gamma 4.5 0 - -dw 1.04e-9 # Mackin & Aller, 1983, GCA 47, 959 -Al+3 + SO4-2 = AlSO4+ - -log_k 3.5 - -delta_h 2.29 kcal - -gamma 4.5 0 -Al+3 + 2 SO4-2 = Al(SO4)2- - -log_k 5 - -delta_h 3.11 kcal - -gamma 4.5 0 -Al+3 + HSO4- = AlHSO4+2 - -log_k 0.46 -Al+3 + F- = AlF+2 - -log_k 7 - -delta_h 1.06 kcal - -gamma 5.4 0 -Al+3 + 2 F- = AlF2+ - -log_k 12.7 - -delta_h 1.98 kcal - -gamma 5.4 0 -Al+3 + 3 F- = AlF3 - -log_k 16.8 - -delta_h 2.16 kcal -Al+3 + 4 F- = AlF4- - -log_k 19.4 - -delta_h 2.2 kcal - -gamma 4.5 0 -# Al+3 + 5 F- = AlF5-2 - # log_k 20.6 - # delta_h 1.840 kcal -# Al+3 + 6 F- = AlF6-3 - # log_k 20.6 - # delta_h -1.670 kcal -H4SiO4 = H3SiO4- + H+ - -log_k -9.83 - -delta_h 6.12 kcal - -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669 - -gamma 4 0 - -Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt + H2O in a1 -H4SiO4 = H2SiO4-2 + 2 H+ - -log_k -23 - -delta_h 17.6 kcal - -analytic -294.0184 -0.07265 11204.49 108.18466 -1119669 - -gamma 5.4 0 -H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O - -log_k 30.18 - -delta_h -16.26 kcal - -gamma 5 0 - -Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt -Ba+2 + H2O = BaOH+ + H+ - -log_k -13.47 - -gamma 5 0 -Ba+2 + CO3-2 = BaCO3 - -log_k 2.71 - -delta_h 3.55 kcal - -analytic 0.113 0.008721 - -Vm .2907 -7.0717 8.5295 -2.4867 -.03 # supcrt -Ba+2 + HCO3- = BaHCO3+ - -log_k 0.982 - -delta_h 5.56 kcal - -analytic -3.0938 0.013669 -Ba+2 + SO4-2 = BaSO4 - -log_k 2.7 -Sr+2 + H2O = SrOH+ + H+ - -log_k -13.29 - -gamma 5 0 -Sr+2 + CO3-2 + H+ = SrHCO3+ - -log_k 11.509 - -delta_h 2.489 kcal - -analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9 - -gamma 5.4 0 -Sr+2 + CO3-2 = SrCO3 - -log_k 2.81 - -delta_h 5.22 kcal - -analytic -1.019 0.012826 - -Vm -.1787 -8.2177 8.9799 -2.4393 -.03 # supcrt -Sr+2 + SO4-2 = SrSO4 - -log_k 2.29 - -delta_h 2.08 kcal - -Vm 6.791 -.9666 6.13 -2.739 -.001 # celestite solubility -Li+ + SO4-2 = LiSO4- - -log_k 0.64 - -gamma 5 0 -Cu+2 + e- = Cu+ - -log_k 2.72 - -delta_h 1.65 kcal - -gamma 2.5 0 -Cu+ + 2 Cl- = CuCl2- - -log_k 5.5 - -delta_h -0.42 kcal - -gamma 4 0 -Cu+ + 3 Cl- = CuCl3-2 - -log_k 5.7 - -delta_h 0.26 kcal - -gamma 5 0 -Cu+2 + CO3-2 = CuCO3 - -log_k 6.73 -Cu+2 + 2 CO3-2 = Cu(CO3)2-2 - -log_k 9.83 -Cu+2 + HCO3- = CuHCO3+ - -log_k 2.7 -Cu+2 + Cl- = CuCl+ - -log_k 0.43 - -delta_h 8.65 kcal - -gamma 4 0 - -Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1 -Cu+2 + 2 Cl- = CuCl2 - -log_k 0.16 - -delta_h 10.56 kcal - -Vm 26.8 0 -136 -Cu+2 + 3 Cl- = CuCl3- - -log_k -2.29 - -delta_h 13.69 kcal - -gamma 4 0 -Cu+2 + 4 Cl- = CuCl4-2 - -log_k -4.59 - -delta_h 17.78 kcal - -gamma 5 0 -Cu+2 + F- = CuF+ - -log_k 1.26 - -delta_h 1.62 kcal -Cu+2 + H2O = CuOH+ + H+ - -log_k -8 - -gamma 4 0 -Cu+2 + 2 H2O = Cu(OH)2 + 2 H+ - -log_k -13.68 -Cu+2 + 3 H2O = Cu(OH)3- + 3 H+ - -log_k -26.9 -Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+ - -log_k -39.6 -2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+ - -log_k -10.359 - -delta_h 17.539 kcal - -analytical 2.497 0 -3833 -Cu+2 + SO4-2 = CuSO4 - -log_k 2.31 - -delta_h 1.22 kcal - -Vm 5.21 0 -14.6 -Cu+2 + 3 HS- = Cu(HS)3- - -log_k 25.9 -Zn+2 + H2O = ZnOH+ + H+ - -log_k -8.96 - -delta_h 13.4 kcal -Zn+2 + 2 H2O = Zn(OH)2 + 2 H+ - -log_k -16.9 -Zn+2 + 3 H2O = Zn(OH)3- + 3 H+ - -log_k -28.4 -Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+ - -log_k -41.2 -Zn+2 + Cl- = ZnCl+ - -log_k 0.43 - -delta_h 7.79 kcal - -gamma 4 0 - -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 -Zn+2 + 2 Cl- = ZnCl2 - -log_k 0.45 - -delta_h 8.5 kcal - -Vm -10.1 4.57 241 -2.97 -1e-3 -Zn+2 + 3 Cl- = ZnCl3- - -log_k 0.5 - -delta_h 9.56 kcal - -gamma 4 0 - -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 -Zn+2 + 4 Cl- = ZnCl4-2 - -log_k 0.2 - -delta_h 10.96 kcal - -gamma 5 0 - -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 -Zn+2 + H2O + Cl- = ZnOHCl + H+ - -log_k -7.48 -Zn+2 + 2 HS- = Zn(HS)2 - -log_k 14.94 -Zn+2 + 3 HS- = Zn(HS)3- - -log_k 16.1 -Zn+2 + CO3-2 = ZnCO3 - -log_k 5.3 -Zn+2 + 2 CO3-2 = Zn(CO3)2-2 - -log_k 9.63 -Zn+2 + HCO3- = ZnHCO3+ - -log_k 2.1 -Zn+2 + SO4-2 = ZnSO4 - -log_k 2.37 - -delta_h 1.36 kcal - -Vm 2.51 0 18.8 -Zn+2 + 2 SO4-2 = Zn(SO4)2-2 - -log_k 3.28 - -Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 -Zn+2 + Br- = ZnBr+ - -log_k -0.58 -Zn+2 + 2 Br- = ZnBr2 - -log_k -0.98 -Zn+2 + F- = ZnF+ - -log_k 1.15 - -delta_h 2.22 kcal -Cd+2 + H2O = CdOH+ + H+ - -log_k -10.08 - -delta_h 13.1 kcal -Cd+2 + 2 H2O = Cd(OH)2 + 2 H+ - -log_k -20.35 -Cd+2 + 3 H2O = Cd(OH)3- + 3 H+ - -log_k -33.3 -Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+ - -log_k -47.35 -2 Cd+2 + H2O = Cd2OH+3 + H+ - -log_k -9.39 - -delta_h 10.9 kcal -Cd+2 + H2O + Cl- = CdOHCl + H+ - -log_k -7.404 - -delta_h 4.355 kcal -Cd+2 + NO3- = CdNO3+ - -log_k 0.4 - -delta_h -5.2 kcal - -Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1 -Cd+2 + Cl- = CdCl+ - -log_k 1.98 - -delta_h 0.59 kcal - -Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1 -Cd+2 + 2 Cl- = CdCl2 - -log_k 2.6 - -delta_h 1.24 kcal - -Vm 5.53 -Cd+2 + 3 Cl- = CdCl3- - -log_k 2.4 - -delta_h 3.9 kcal - -Vm 4.6 0 83.9 0 0 0 0 0 0 1 -Cd+2 + CO3-2 = CdCO3 - -log_k 2.9 -Cd+2 + 2 CO3-2 = Cd(CO3)2-2 - -log_k 6.4 -Cd+2 + HCO3- = CdHCO3+ - -log_k 1.5 -Cd+2 + SO4-2 = CdSO4 - -log_k 2.46 - -delta_h 1.08 kcal - -Vm 10.4 0 57.9 -Cd+2 + 2 SO4-2 = Cd(SO4)2-2 - -log_k 3.5 - -Vm -6.29 0 -93 0 9.5 7 0 0 0 1 -Cd+2 + Br- = CdBr+ - -log_k 2.17 - -delta_h -0.81 kcal -Cd+2 + 2 Br- = CdBr2 - -log_k 2.9 -Cd+2 + F- = CdF+ - -log_k 1.1 -Cd+2 + 2 F- = CdF2 - -log_k 1.5 -Cd+2 + HS- = CdHS+ - -log_k 10.17 -Cd+2 + 2 HS- = Cd(HS)2 - -log_k 16.53 -Cd+2 + 3 HS- = Cd(HS)3- - -log_k 18.71 -Cd+2 + 4 HS- = Cd(HS)4-2 - -log_k 20.9 -Pb+2 + H2O = PbOH+ + H+ - -log_k -7.71 -Pb+2 + 2 H2O = Pb(OH)2 + 2 H+ - -log_k -17.12 -Pb+2 + 3 H2O = Pb(OH)3- + 3 H+ - -log_k -28.06 -Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+ - -log_k -39.7 -2 Pb+2 + H2O = Pb2OH+3 + H+ - -log_k -6.36 -Pb+2 + Cl- = PbCl+ - -log_k 1.6 - -delta_h 4.38 kcal - -Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt -Pb+2 + 2 Cl- = PbCl2 - -log_k 1.8 - -delta_h 1.08 kcal - -Vm 6.5402 8.1879 2.5318 -3.1175 -.03 # supcrt -Pb+2 + 3 Cl- = PbCl3- - -log_k 1.7 - -delta_h 2.17 kcal - -Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt -Pb+2 + 4 Cl- = PbCl4-2 - -log_k 1.38 - -delta_h 3.53 kcal - -Vm 16.415 32.2997 -6.9452 -4.1143 2.3118 # supcrt -Pb+2 + CO3-2 = PbCO3 - -log_k 7.24 -Pb+2 + 2 CO3-2 = Pb(CO3)2-2 - -log_k 10.64 -Pb+2 + HCO3- = PbHCO3+ - -log_k 2.9 -Pb+2 + SO4-2 = PbSO4 - -log_k 2.75 -Pb+2 + 2 SO4-2 = Pb(SO4)2-2 - -log_k 3.47 -Pb+2 + 2 HS- = Pb(HS)2 - -log_k 15.27 -Pb+2 + 3 HS- = Pb(HS)3- - -log_k 16.57 -3 Pb+2 + 4 H2O = Pb3(OH)4+2 + 4 H+ - -log_k -23.88 - -delta_h 26.5 kcal -Pb+2 + NO3- = PbNO3+ - -log_k 1.17 -Pb+2 + Br- = PbBr+ - -log_k 1.77 - -delta_h 2.88 kcal -Pb+2 + 2 Br- = PbBr2 - -log_k 1.44 -Pb+2 + F- = PbF+ - -log_k 1.25 -Pb+2 + 2 F- = PbF2 - -log_k 2.56 -Pb+2 + 3 F- = PbF3- - -log_k 3.42 -Pb+2 + 4 F- = PbF4-2 - -log_k 3.1 - -PHASES -Calcite - CaCO3 = CO3-2 + Ca+2 - -log_k -8.48 - -delta_h -2.297 kcal -# begin modification stimela.dat -# analytic not modified, kept as in version 3.6.2, which is in accordance to Standard Methods 2330 (2016) -# -analytic 17.118 -0.046528 -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982 - -analytic -171.9065 -0.077993 2839.319 71.595 # changed in version 3.7.0, March 10 2021 -# end modification stimela.dat - -Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3) -Aragonite - CaCO3 = CO3-2 + Ca+2 - -log_k -8.336 - -delta_h -2.589 kcal - -analytic -171.9773 -0.077993 2903.293 71.595 - -Vm 34.04 -# begin modification stimela.dat -# adding Vaterite from Aragonite according Standard Methods 2330 (2010) -Vaterite - CaCO3 = CO3-2 + Ca+2 - -log_k -8.336 # overruled by -analytic - -delta_h -2.589 kcal # overruled by -analytic - -analytic -172.1295 -0.077993 3074.688 71.595 - -Vm 39.41 cm3/mol # MW (100.09 g/mol) / rho (2.54 g/cm3) -# end modification stimela.dat -Dolomite - CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 - -log_k -17.09 - -delta_h -9.436 kcal - -analytic 31.283 -0.0898 -6438 # 25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275 - -Vm 64.5 -Siderite - FeCO3 = Fe+2 + CO3-2 - -log_k -10.89 - -delta_h -2.48 kcal - -Vm 29.2 -Rhodochrosite - MnCO3 = Mn+2 + CO3-2 - -log_k -11.13 - -delta_h -1.43 kcal - -Vm 31.1 -Strontianite - SrCO3 = Sr+2 + CO3-2 - -log_k -9.271 - -delta_h -0.4 kcal - -analytic 155.0305 0 -7239.594 -56.58638 - -Vm 39.69 -Witherite - BaCO3 = Ba+2 + CO3-2 - -log_k -8.562 - -delta_h 0.703 kcal - -analytic 607.642 0.121098 -20011.25 -236.4948 - -Vm 46 -Gypsum - CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O - -log_k -4.58 - -delta_h -0.109 kcal - -analytic 68.2401 0 -3221.51 -25.0627 - -analytical_expression 93.7 5.99E-3 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62 - -Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol) -Anhydrite - CaSO4 = Ca+2 + SO4-2 - -log_k -4.36 - -delta_h -1.71 kcal - -analytic 84.9 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323 - -Vm 46.1 # 136.14 / 2.95 -Celestite - SrSO4 = Sr+2 + SO4-2 - -log_k -6.63 - -delta_h -4.037 kcal - # -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0 - -analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464 - -Vm 46.4 -Barite - BaSO4 = Ba+2 + SO4-2 - -log_k -9.97 - -delta_h 6.35 kcal - -analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960 - -Vm 52.9 -Arcanite - K2SO4 = SO4-2 + 2 K+ - log_k -1.776; -delta_h 5 kcal - -analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3 - # Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06 - -Vm 65.5 -Mirabilite - Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O - -analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3 - Vm 216 -Thenardite - Na2SO4 = 2 Na+ + SO4-2 - -analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 - -Vm 52.9 -Epsomite - MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O - log_k -1.74; -delta_h 10.57 kJ - -analytical_expression -3.59 6.21e-3 - Vm 147 -Hexahydrite - MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O - log_k -1.57; -delta_h 2.35 kJ - -analytical_expression -1.978 1.38e-3 - Vm 132 -Kieserite - MgSO4:H2O = Mg+2 + SO4-2 + H2O - log_k -1.16; -delta_h 9.22 kJ - -analytical_expression 29.485 -5.07e-2 0 -2.662 -7.95e5 - Vm 53.8 -Hydroxyapatite - Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 - -log_k -3.421 - -delta_h -36.155 kcal - -Vm 128.9 -Fluorite - CaF2 = Ca+2 + 2 F- - -log_k -10.6 - -delta_h 4.69 kcal - -analytic 66.348 0 -4298.2 -25.271 - -Vm 15.7 -SiO2(a) - SiO2 + 2 H2O = H4SiO4 - -log_k -2.71 - -delta_h 3.34 kcal - -analytic -0.26 0 -731 -Chalcedony - SiO2 + 2 H2O = H4SiO4 - -log_k -3.55 - -delta_h 4.72 kcal - -analytic -0.09 0 -1032 - -Vm 23.1 -Quartz - SiO2 + 2 H2O = H4SiO4 - -log_k -3.98 - -delta_h 5.99 kcal - -analytic 0.41 0 -1309 - -Vm 22.67 -Gibbsite - Al(OH)3 + 3 H+ = Al+3 + 3 H2O - -log_k 8.11 - -delta_h -22.8 kcal - -Vm 32.22 -Al(OH)3(a) - Al(OH)3 + 3 H+ = Al+3 + 3 H2O - -log_k 10.8 - -delta_h -26.5 kcal -Kaolinite - Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3 - -log_k 7.435 - -delta_h -35.3 kcal - -Vm 99.35 -Albite - NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4 - -log_k -18.002 - -delta_h 25.896 kcal - -Vm 101.31 -Anorthite - CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4 - -log_k -19.714 - -delta_h 11.58 kcal - -Vm 105.05 -K-feldspar - KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4 - -log_k -20.573 - -delta_h 30.82 kcal - -Vm 108.15 -K-mica - KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4 - -log_k 12.703 - -delta_h -59.376 kcal -Chlorite(14A) - Mg5Al2Si3O10(OH)8 + 16 H+ = 5 Mg+2 + 2 Al+3 + 3 H4SiO4 + 6 H2O - -log_k 68.38 - -delta_h -151.494 kcal -Ca-Montmorillonite - Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165 Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ - -log_k -45.027 - -delta_h 58.373 kcal - -Vm 156.16 -Talc - Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 - -log_k 21.399 - -delta_h -46.352 kcal - -Vm 68.34 -Illite - K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2 H2O = 0.6 K+ + 0.25 Mg+2 + 2.3 Al(OH)4- + 3.5 H4SiO4 + 1.2 H+ - -log_k -40.267 - -delta_h 54.684 kcal - -Vm 141.48 -Chrysotile - Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 - -log_k 32.2 - -delta_h -46.8 kcal - -analytic 13.248 0 10217.1 -6.1894 - -Vm 106.5808 # 277.11/2.60 -Sepiolite - Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 - -log_k 15.76 - -delta_h -10.7 kcal - -Vm 143.765 -Sepiolite(d) - Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 - -log_k 18.66 -Hematite - Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O - -log_k -4.008 - -delta_h -30.845 kcal - -Vm 30.39 -Goethite - FeOOH + 3 H+ = Fe+3 + 2 H2O - -log_k -1 - -delta_h -14.48 kcal - -Vm 20.84 -Fe(OH)3(a) - Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O - -log_k 4.891 -Pyrite - FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS- - -log_k -18.479 - -delta_h 11.3 kcal - -Vm 23.48 -FeS(ppt) - FeS + H+ = Fe+2 + HS- - -log_k -3.915 -Mackinawite - FeS + H+ = Fe+2 + HS- - -log_k -4.648 - -Vm 20.45 -Sulfur - S + 2 H+ + 2 e- = H2S - -log_k 4.882 - -delta_h -9.5 kca -Vivianite - Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O - -log_k -36 -Pyrolusite # H2O added for surface calc's - MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O - -log_k 41.38 - -delta_h -65.11 kcal -Hausmannite - Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O - -log_k 61.03 - -delta_h -100.64 kcal -Manganite - MnOOH + 3 H+ + e- = Mn+2 + 2 H2O - -log_k 25.34 -Pyrochroite - Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O - -log_k 15.2 -Halite - NaCl = Cl- + Na+ - log_k 1.57 - -delta_h 1.37 - #-analytic -713.4616 -.1201241 37302.21 262.4583 -2106915. - -Vm 27.1 -Sylvite - KCl = K+ + Cl- - log_k 0.9 - -delta_h 8.5 - # -analytic 3.984 0.0 -919.55 - Vm 37.5 -# Gases... -CO2(g) - CO2 = CO2 - -log_k -1.468 - -delta_h -4.776 kcal - -analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5 - -T_c 304.2 # critical T, K - -P_c 72.86 # critical P, atm - -Omega 0.225 # acentric factor -H2O(g) - H2O = H2O - -log_k 1.506; delta_h -44.03 kJ - -T_c 647.3; -P_c 217.6; -Omega 0.344 - -analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6 -O2(g) - O2 = O2 - -log_k -2.8983 - -analytic -7.5001 7.8981e-3 0 0 2.0027e5 - -T_c 154.6; -P_c 49.8; -Omega 0.021 -H2(g) - H2 = H2 - -log_k -3.105 - -delta_h -4.184 kJ - -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 - -T_c 33.2; -P_c 12.8; -Omega -0.225 -N2(g) - N2 = N2 - -log_k -3.1864 - -analytic -58.453 1.818e-3 3199 17.909 -27460 - -T_c 126.2; -P_c 33.5; -Omega 0.039 -H2S(g) - H2S = H+ + HS- - log_k -7.93 - -delta_h 9.1 - -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 - -T_c 373.2; -P_c 88.2; -Omega 0.1 -CH4(g) - CH4 = CH4 - -log_k -2.8 - -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C - -T_c 190.6; -P_c 45.4; -Omega 0.008 -# begin modification stimela.dat -# uncommented Amm definitions -Amm(g) - Amm = Amm - -log_k 1.7966 - -analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192 - -T_c 405.6; -P_c 111.3; -Omega 0.25 -# end modification stimela.dat -NH3(g) - NH3 = NH3 - -log_k 1.7966 - -analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192 - -T_c 405.6; -P_c 111.3; -Omega 0.25 -# redox-uncoupled gases -Oxg(g) - Oxg = Oxg - -analytic -7.5001 7.8981e-3 0 0 2.0027e5 - -T_c 154.6; -P_c 49.8; -Omega 0.021 -Hdg(g) - Hdg = Hdg - -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 - -T_c 33.2; -P_c 12.8; -Omega -0.225 -Ntg(g) - Ntg = Ntg - -analytic -58.453 1.818e-3 3199 17.909 -27460 - T_c 126.2; -P_c 33.5; -Omega 0.039 -Mtg(g) - Mtg = Mtg - -log_k -2.8 - -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C - -T_c 190.6; -P_c 45.4; -Omega 0.008 -H2Sg(g) - H2Sg = H+ + HSg- - log_k -7.93 - -delta_h 9.1 - -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 - -T_c 373.2; -P_c 88.2; -Omega 0.1 -# begin modification stimela.dat -# uniform notation of elements in redox-uncoupled gases -[N-3]H3(g) - [N-3]H3 = [N-3]H3 - -log_k 1.7966 - -analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192 - -T_c 405.6; -P_c 111.3; -Omega 0.25 -[C-4]H4(g) - [C-4]H4 = [C-4]H4 - -log_k -2.8 - -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C - -T_c 190.6; -P_c 45.4; -Omega 0.008 -H2[S-2](g) - H2[S-2] = H+ + H[S-2]- - log_k -7.93 - -delta_h 9.1 - -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 - -T_c 373.2; -P_c 88.2; -Omega 0.1 -# end modification stimela.dat -Melanterite - FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2 - -log_k -2.209 - -delta_h 4.91 kcal - -analytic 1.447 -0.004153 0 0 -214949 -Alunite - KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O - -log_k -1.4 - -delta_h -50.25 kcal -Jarosite-K - KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2 - -log_k -9.21 - -delta_h -31.28 kcal -Zn(OH)2(e) - Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O - -log_k 11.5 -Smithsonite - ZnCO3 = Zn+2 + CO3-2 - -log_k -10 - -delta_h -4.36 kcal -Sphalerite - ZnS + H+ = Zn+2 + HS- - -log_k -11.618 - -delta_h 8.25 kcal -Willemite 289 - Zn2SiO4 + 4 H+ = 2 Zn+2 + H4SiO4 - -log_k 15.33 - -delta_h -33.37 kcal -Cd(OH)2 - Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O - -log_k 13.65 -Otavite 315 - CdCO3 = Cd+2 + CO3-2 - -log_k -12.1 - -delta_h -0.019 kcal -CdSiO3 328 - CdSiO3 + H2O + 2 H+ = Cd+2 + H4SiO4 - -log_k 9.06 - -delta_h -16.63 kcal -CdSO4 329 - CdSO4 = Cd+2 + SO4-2 - -log_k -0.1 - -delta_h -14.74 kcal -Cerussite 365 - PbCO3 = Pb+2 + CO3-2 - -log_k -13.13 - -delta_h 4.86 kcal -Anglesite 384 - PbSO4 = Pb+2 + SO4-2 - -log_k -7.79 - -delta_h 2.15 kcal -Pb(OH)2 389 - Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O - -log_k 8.15 - -delta_h -13.99 kcal -GAS_BINARY_PARAMETERS -H2O(g) CO2(g) 0.19 -H2O(g) H2S(g) 0.19 -H2O(g) H2Sg(g) 0.19 -H2O(g) CH4(g) 0.49 -H2O(g) Mtg(g) 0.49 -H2O(g) Methane(g) 0.49 -H2O(g) N2(g) 0.49 -H2O(g) Ntg(g) 0.49 -H2O(g) Ethane(g) 0.49 -H2O(g) Propane(g) 0.55 -# begin modification stimela.dat -# define for added redox-uncoupled gases -H2O(g) H2[S-2](g) 0.19 -H2O(g) [C-4]H4(g) 0.49 -# end modification stimela.dat - -EXCHANGE_MASTER_SPECIES - X X- -EXCHANGE_SPECIES - X- = X- - -log_k 0 - - Na+ + X- = NaX - -log_k 0 - -gamma 4.08 0.082 - - K+ + X- = KX - -log_k 0.7 - -gamma 3.5 0.015 - -delta_h -4.3 # Jardine & Sparks, 1984 - - Li+ + X- = LiX - -log_k -0.08 - -gamma 6 0 - -delta_h 1.4 # Merriam & Thomas, 1956 - -# !!!!! -# H+ + X- = HX -# -log_k 1.0 -# -gamma 9.0 0 - -# begin modification stimela.dat -# uncommented Amm definitions - AmmH+ + X- = AmmHX - -log_k 0.6 - -gamma 2.5 0 - -delta_h -2.4 # Laudelout et al., 1968 -# definition [N-3]H4X - -log_k 0.6 - -gamma 2.5 0 - -delta_h -2.4 # Laudelout et al., 1968 -# end modification stimela.dat - NH4+ + X- = NH4X - -log_k 0.6 - -gamma 2.5 0 - -delta_h -2.4 # Laudelout et al., 1968 - - Ca+2 + 2 X- = CaX2 - -log_k 0.8 - -gamma 5 0.165 - -delta_h 7.2 # Van Bladel & Gheyl, 1980 - - Mg+2 + 2 X- = MgX2 - -log_k 0.6 - -gamma 5.5 0.2 - -delta_h 7.4 # Laudelout et al., 1968 - - Sr+2 + 2 X- = SrX2 - -log_k 0.91 - -gamma 5.26 0.121 - -delta_h 5.5 # Laudelout et al., 1968 - - Ba+2 + 2 X- = BaX2 - -log_k 0.91 - -gamma 4 0.153 - -delta_h 4.5 # Laudelout et al., 1968 - - Mn+2 + 2 X- = MnX2 - -log_k 0.52 - -gamma 6 0 - - Fe+2 + 2 X- = FeX2 - -log_k 0.44 - -gamma 6 0 - - Cu+2 + 2 X- = CuX2 - -log_k 0.6 - -gamma 6 0 - - Zn+2 + 2 X- = ZnX2 - -log_k 0.8 - -gamma 5 0 - - Cd+2 + 2 X- = CdX2 - -log_k 0.8 - -gamma 0 0 - - Pb+2 + 2 X- = PbX2 - -log_k 1.05 - -gamma 0 0 - - Al+3 + 3 X- = AlX3 - -log_k 0.41 - -gamma 9 0 - - AlOH+2 + 2 X- = AlOHX2 - -log_k 0.89 - -gamma 0 0 - -SURFACE_MASTER_SPECIES - Hfo_s Hfo_sOH - Hfo_w Hfo_wOH -SURFACE_SPECIES -# All surface data from -# Dzombak and Morel, 1990 -# -# -# Acid-base data from table 5.7 -# -# strong binding site--Hfo_s, - - Hfo_sOH = Hfo_sOH - -log_k 0 - - Hfo_sOH + H+ = Hfo_sOH2+ - -log_k 7.29 # = pKa1,int - - Hfo_sOH = Hfo_sO- + H+ - -log_k -8.93 # = -pKa2,int - -# weak binding site--Hfo_w - - Hfo_wOH = Hfo_wOH - -log_k 0 - - Hfo_wOH + H+ = Hfo_wOH2+ - -log_k 7.29 # = pKa1,int - - Hfo_wOH = Hfo_wO- + H+ - -log_k -8.93 # = -pKa2,int -############################################### -# CATIONS # -############################################### -# -# Cations from table 10.1 or 10.5 -# -# Calcium - Hfo_sOH + Ca+2 = Hfo_sOHCa+2 - -log_k 4.97 - - Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ - -log_k -5.85 -# Strontium - Hfo_sOH + Sr+2 = Hfo_sOHSr+2 - -log_k 5.01 - - Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ - -log_k -6.58 - - Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2 H+ - -log_k -17.6 -# Barium - Hfo_sOH + Ba+2 = Hfo_sOHBa+2 - -log_k 5.46 - - Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ - -log_k -7.2 # table 10.5 -# -# Cations from table 10.2 -# -# Cadmium - Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ - -log_k 0.47 - - Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ - -log_k -2.91 -# Zinc - Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ - -log_k 0.99 - - Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ - -log_k -1.99 -# Copper - Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ - -log_k 2.89 - - Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ - -log_k 0.6 # table 10.5 -# Lead - Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ - -log_k 4.65 - - Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ - -log_k 0.3 # table 10.5 -# -# Derived constants table 10.5 -# -# Magnesium - Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+ - -log_k -4.6 -# Manganese - Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ - -log_k -0.4 # table 10.5 - - Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ - -log_k -3.5 # table 10.5 -# Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096 - Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ - -log_k -0.95 -# Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M - Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ - -log_k -2.98 - - Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2 H+ - -log_k -11.55 -############################################### -# ANIONS # -############################################### -# -# Anions from table 10.6 -# -# Phosphate - Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O - -log_k 31.29 - - Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O - -log_k 25.39 - - Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O - -log_k 17.72 -# -# Anions from table 10.7 -# -# Borate - Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O - -log_k 0.62 -# -# Anions from table 10.8 -# -# Sulfate - Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O - -log_k 7.78 - - Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 - -log_k 0.79 -# -# Derived constants table 10.10 -# - Hfo_wOH + F- + H+ = Hfo_wF + H2O - -log_k 8.7 - - Hfo_wOH + F- = Hfo_wOHF- - -log_k 1.6 -# -# Carbonate: Van Geen et al., 1994 reoptimized for D&M model -# - Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O - -log_k 12.56 - - Hfo_wOH + CO3-2 + 2 H+ = Hfo_wHCO3 + H2O - -log_k 20.62 -# -# Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422. -# - Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 - Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22 - Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69 - -MEAN_GAMMAS -CaCl2 Ca+2 1 Cl- 2 -CaSO4 Ca+2 1 SO4-2 1 -CaCO3 Ca+2 1 CO3-2 1 -Ca(OH)2 Ca+2 1 OH- 2 -MgCl2 Mg+2 1 Cl- 2 -MgSO4 Mg+2 1 SO4-2 1 -MgCO3 Mg+2 1 CO3-2 1 -Mg(OH)2 Mg+2 1 OH- 2 -NaCl Na+ 1 Cl- 1 -Na2SO4 Na+ 2 SO4-2 1 -NaHCO3 Na+ 1 HCO3- 1 -Na2CO3 Na+ 2 CO3-2 1 -NaOH Na+ 1 OH- 1 -KCl K+ 1 Cl- 1 -K2SO4 K+ 2 SO4-2 1 -HCO3 K+ 1 HCO3- 1 -K2CO3 K+ 2 CO3-2 1 -KOH K+ 1 OH- 1 -HCl H+ 1 Cl- 1 -H2SO4 H+ 2 SO4-2 1 -HBr H+ 1 Br- 1 - -RATES - -########### -#Quartz -########### -# -####### -# Example of quartz kinetic rates block: -# KINETICS -# Quartz -# -m0 158.8 # 90 % Qu -# -parms 0.146 1.5 -# -step 3.1536e8 in 10 -# -tol 1e-12 - -Quartz - -start -1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683 -2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol -3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259) -4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz -5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35 - -10 dif_temp = 1/TK - 1/298 -20 pk_w = 13.7 + 4700.4 * dif_temp -40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) -# Integrate... -50 SAVE moles * TIME - -end - -########### -#K-feldspar -########### -# -# Sverdrup and Warfvinge, 1995, Estimating field weathering rates -# using laboratory kinetics: Reviews in mineralogy and geochemistry, -# vol. 31, p. 485-541. -# -# As described in: -# Appelo and Postma, 2005, Geochemistry, groundwater -# and pollution, 2nd Edition: A.A. Balkema Publishers, -# p. 162-163 and 395-399. -# -# Assume soil is 10% K-feldspar by mass in 1 mm spheres (radius 0.05 mm) -# Assume density of rock and Kspar is 2600 kg/m^3 = 2.6 kg/L -# GFW Kspar 0.278 kg/mol -# -# Moles of Kspar per liter pore space calculation: -# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space -# Mass of Kspar per liter pore space 6.07x0.1 = 0.607 kg Kspar/L pore space -# Moles of Kspar per liter pore space 0.607/0.278 = 2.18 mol Kspar/L pore space -# -# Specific area calculation: -# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Kspar/sphere -# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Kspar/sphere -# Moles of Kspar in sphere 1.36e-9/0.278 = 4.90e-9 mol Kspar/sphere -# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere -# Specific area of K-feldspar in sphere 3.14e-8/4.90e-9 = 6.41 m^2/mol Kspar -# -# -# Example of KINETICS data block for K-feldspar rate: -# KINETICS 1 -# K-feldspar -# -m0 2.18 # 10% Kspar, 0.1 mm cubes -# -m 2.18 # Moles per L pore space -# -parms 6.41 0.1 # m^2/mol Kspar, fraction adjusts lab rate to field rate -# -time 1.5 year in 40 - -K-feldspar - -start -1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 -2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar -3 REM PARM(2) = Adjusts lab rate to field rate -4 REM temp corr: from A&P, p. 162: E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) -5 REM K-Feldspar parameters -10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3 -20 RESTORE 10 -30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH -40 DATA 3500, 2000, 2500, 2000 -50 RESTORE 40 -60 READ e_H, e_H2O, e_OH, e_CO2 -70 pk_CO2 = 13 -80 n_CO2 = 0.6 -100 REM Generic rate follows -110 dif_temp = 1/TK - 1/281 -120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") -130 REM rate by H+ -140 pk_H = pk_H + e_H * dif_temp -150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) -160 REM rate by hydrolysis -170 pk_H2O = pk_H2O + e_H2O * dif_temp -180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) -190 REM rate by OH- -200 pk_OH = pk_OH + e_OH * dif_temp -210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH -220 REM rate by CO2 -230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp -240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 -250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 -260 area = PARM(1) * M0 *(M/M0)^0.67 -270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) -280 moles = rate * TIME -290 SAVE moles - -end - - -########### -#Albite -########### -# -# Sverdrup and Warfvinge, 1995, Estimating field weathering rates -# using laboratory kinetics: Reviews in mineralogy and geochemistry, -# vol. 31, p. 485-541. -# -# As described in: -# Appelo and Postma, 2005, Geochemistry, groundwater -# and pollution, 2nd Edition: A.A. Balkema Publishers, -# p. 162-163 and 395-399. -# -# Example of KINETICS data block for Albite rate: -# KINETICS 1 -# Albite -# -m0 0.46 # 2% Albite, 0.1 mm cubes -# -m 0.46 # Moles per L pore space -# -parms 6.04 0.1 # m^2/mol Albite, fraction adjusts lab rate to field rate -# -time 1.5 year in 40 -# -# Assume soil is 2% Albite by mass in 1 mm spheres (radius 0.05 mm) -# Assume density of rock and Albite is 2600 kg/m^3 = 2.6 kg/L -# GFW Albite 0.262 kg/mol -# -# Moles of Albite per liter pore space calculation: -# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space -# Mass of Albite per liter pore space 6.07x0.02 = 0.121 kg Albite/L pore space -# Moles of Albite per liter pore space 0.607/0.262 = 0.46 mol Albite/L pore space -# -# Specific area calculation: -# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Albite/sphere -# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Albite/sphere -# Moles of Albite in sphere 1.36e-9/0.262 = 5.20e-9 mol Albite/sphere -# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere -# Specific area of Albite in sphere 3.14e-8/5.20e-9 = 6.04 m^2/mol Albite - -Albite - -start -1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 -2 REM PARM(1) = Specific area of Albite m^2/mol Albite -3 REM PARM(2) = Adjusts lab rate to field rate -4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) -5 REM Albite parameters -10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3 -20 RESTORE 10 -30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH -40 DATA 3500, 2000, 2500, 2000 -50 RESTORE 40 -60 READ e_H, e_H2O, e_OH, e_CO2 -70 pk_CO2 = 13 -80 n_CO2 = 0.6 -100 REM Generic rate follows -110 dif_temp = 1/TK - 1/281 -120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") -130 REM rate by H+ -140 pk_H = pk_H + e_H * dif_temp -150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) -160 REM rate by hydrolysis -170 pk_H2O = pk_H2O + e_H2O * dif_temp -180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) -190 REM rate by OH- -200 pk_OH = pk_OH + e_OH * dif_temp -210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH -220 REM rate by CO2 -230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp -240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 -250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 -260 area = PARM(1) * M0 *(M/M0)^0.67 -270 rate = PARM(2) * area * rate * (1-SR("Albite")) -280 moles = rate * TIME -290 SAVE moles - -end - -######## -#Calcite -######## -# Example of KINETICS data block for calcite rate, -# in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257 -# KINETICS 1 -# Calcite -# -tol 1e-8 -# -m0 3.e-3 -# -m 3.e-3 -# -parms 1.67e5 0.6 # cm^2/mol calcite, exp factor -# -time 1 day - -Calcite - -start -1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite -2 REM PARM(2) = exponent for M/M0 - -10 si_cc = SI("Calcite") -20 IF (M <= 0 and si_cc < 0) THEN GOTO 200 -30 k1 = 10^(0.198 - 444 / TK ) -40 k2 = 10^(2.84 - 2177 /TK ) -50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317 / TK) -60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737 / TK ) -80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M -110 rate = area * (k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O")) -120 rate = rate * (1 - 10^(2/3*si_cc)) -130 moles = rate * 0.001 * TIME # convert from mmol to mol -200 SAVE moles - -end - -####### -#Pyrite -####### -# -# Williamson, M.A. and Rimstidt, J.D., 1994, -# Geochimica et Cosmochimica Acta, v. 58, p. 5443-5454, -# rate equation is mol m^-2 s^-1. -# -# Example of KINETICS data block for pyrite rate: -# KINETICS 1 -# Pyrite -# -tol 1e-8 -# -m0 5.e-4 -# -m 5.e-4 -# -parms 0.3 0.67 .5 -0.11 -# -time 1 day in 10 -Pyrite - -start -1 REM Williamson and Rimstidt, 1994 -2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) -3 REM PARM(2) = exp for (M/M0) -4 REM PARM(3) = exp for O2 -5 REM PARM(4) = exp for H+ - -10 REM Dissolution in presence of DO -20 if (M <= 0) THEN GOTO 200 -30 if (SI("Pyrite") >= 0) THEN GOTO 200 -40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+") -50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0) -60 moles = 10^(log_area + log_rate) * TIME -200 SAVE moles - -end - -########## -#Organic_C -########## -# -# Example of KINETICS data block for SOC (sediment organic carbon): -# KINETICS 1 -# Organic_C -# -formula C -# -tol 1e-8 -# -m 5e-3 # SOC in mol -# -time 30 year in 15 -Organic_C - -start -1 REM Additive Monod kinetics for SOC (sediment organic carbon) -2 REM Electron acceptors: O2, NO3, and SO4 - -10 if (M <= 0) THEN GOTO 200 -20 mO2 = MOL("O2") -30 mNO3 = TOT("N(5)") -40 mSO4 = TOT("S(6)") -50 k_O2 = 1.57e-9 # 1/sec -60 k_NO3 = 1.67e-11 # 1/sec -70 k_SO4 = 1.e-13 # 1/sec -80 rate = k_O2 * mO2/(2.94e-4 + mO2) -90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3) -100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4) -110 moles = rate * M * (M/M0) * TIME -200 SAVE moles - -end - -########### -#Pyrolusite -########### -# -# Postma, D. and Appelo, C.A.J., 2000, GCA, vol. 64, pp. 1237-1247. -# Rate equation given as mol L^-1 s^-1 -# -# Example of KINETICS data block for Pyrolusite -# KINETICS 1-12 -# Pyrolusite -# -tol 1.e-7 -# -m0 0.1 -# -m 0.1 -# -time 0.5 day in 10 -Pyrolusite - -start -10 if (M <= 0) THEN GOTO 200 -20 sr_pl = SR("Pyrolusite") -30 if (sr_pl > 1) THEN GOTO 100 -40 REM sr_pl <= 1, undersaturated -50 Fe_t = TOT("Fe(2)") -60 if Fe_t < 1e-8 then goto 200 -70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl) -80 GOTO 200 -100 REM sr_pl > 1, supersaturated -110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME -200 SAVE moles * SOLN_VOL - -end - -END -# ============================================================================================= -#(a) means amorphous. (d) means disordered, or less crystalline. -#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt), -#precipitated, indicates an initial precipitate that is less crystalline. -#Zn(OH)2(e) indicates a specific crystal form, epsilon. -# ============================================================================================= -# For the reaction aA + bB = cC + dD, -# with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B), -# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT). -# Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin. -# Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS. -# These binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are -# hard-coded in calc_PR(): -# kij CH4 CO2 H2S N2 -# H2O 0.49 0.19 0.19 0.49 -# but are overwritten by the data block GAS_BINARY_PARAMETERS of this file. -# ============================================================================================= -# The molar volumes of solids are entered with -# -Vm vm cm3/mol -# vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted. -# Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from -# Deer, Howie and Zussman, The rock-forming minerals, Longman. -# -------------------- -# Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich- -# type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with -# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4 -# The volume (cm3/mol) is -# Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb) + a3 / (T - 228) + -# a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn) -# + z^2 / 2 * Av * f(I^0.5) -# + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4 -# Volumina at I = 0 are obtained using supcrt92 formulas (Johnson et al., 1992, CG 18, 899). -# 41.84 transforms cal/bar/mol into cm3/mol. -# pb is pressure in bar. -# W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation, -# W is fitted on measured solution densities. -# z is charge of the solute species. -# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic). -# a0 is the ion-size parameter in the extended Debye-Hückel equation: -# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), -# a0 = -gamma x for cations, = 0 for anions. -# For details, consult ref. 1. -# ============================================================================================= -# The viscosity is calculated with a (modified) Jones-Dole equation: -# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i) -# Parameters are for calculating the B and D terms: -# -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0 -# # b0 b1 b2 d1 d2 d3 tan -# z_i is absolute charge number, m_i is molality of i -# B_i = b0 + b1 exp(-b2 * tc) -# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions -# D_i = d1 * exp(-d2 tc) -# n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 · m_i)^d3) / (2 + fI), fI is an ionic strength term. -# For details, consult ref. 4. -# -# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67. -# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725. -# ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113. -# ref. 4: Appelo and Parkhurst in prep., for details see subroutine viscosity in transport.cpp -# -# ============================================================================================= -# It remains the responsibility of the user to check the calculated results, for example with -# measured solubilities as a function of (P, T). +# begin modification stimela.dat +# added redox-uncoupled (inert) elements: [Fe+2], [Mn+2] and [N+3] +[Fe+2] [Fe+2]+2 0 Fe 55.845 +[Mn+2] [Mn+2]+2 0 Mn 54.938 +[N+3] [N+3]O2- 0 N 14.007 +# redox_uncoupled elements Amm (NH3), Mtg (CH4) and Sg (H2S) are not readable chemical formula +# replaced with uniform notation for redox-uncoupled (inert) elements: [N-3], [C-4] and [S-2] +[N-3] [N-3]H4+ 0 NH4 14.007 # Amm = [N-3]H3 +[C-4] [C-4]H4 0 CH4 12.011 # Mtg = [C-4]H4 +[S-2] H2[S-2] 0 H2S 32.06 # Sg = [S-2] +# uniform notation omitted for Oxg (O2), Hdg (H2) and Ntg (N2), to limit modifications from phreeqc.dat +# end modification stimela.dat +SOLUTION_SPECIES +H+ = H+ + -gamma 9 0 + -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4 + -dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0 + # Dw(25 C) dw_T a a2 visc a3 a_v_dif + # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc + # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion. + + # For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.206 for H+) + # a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.) + # a3 = -10 ? ka = DH_B * a * mu^a2 (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.) + # -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database) + + # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT. +e- = e- +H2O = H2O + -dw 2.299e-9 -254 + # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence +Li+ = Li+ + -gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2 + -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138 + -viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl + -dw 1.03e-9 -14 4.03 0.8341 1.679 +Na+ = Na+ + -gamma 4 0.075 + -gamma 4.08 0.082 # halite solubility + -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 + # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 # for densities (rho) when I > 3. + -viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062 + -dw 1.33e-9 75 3.627 0 0.7037 +K+ = K+ + -gamma 3.5 0.015 + -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 + -viscosity 0.116 -0.191 1.52e-2 1.4e-2 2.59e-2 0.9028 + -dw 1.96e-9 254 3.484 0 0.1964 +Mg+2 = Mg+2 + -gamma 5.5 0.2 + -Vm -1.41 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 + -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 + -dw 0.705e-9 -4 5.569 0 1.047 +Ca+2 = Ca+2 + -gamma 5 0.165 + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1 + -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.3 # ref. 4, CaCl2 < 6 M + -dw 0.792e-9 34 5.411 0 1.046 +Sr+2 = Sr+2 + -gamma 5.26 0.121 + -Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97 + -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 + -dw 0.794e-9 149 0.805 1.961 1e-9 0.7876 +Ba+2 = Ba+2 + -gamma 5 0 + -gamma 4 0.153 # Barite solubility + -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 + -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768 + -dw 0.848e-9 174 10.53 0 3 +Fe+2 = Fe+2 + -gamma 6 0 + -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 + -dw 0.719e-9 +Mn+2 = Mn+2 + -gamma 6 0 + -Vm -1.1 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 + -dw 0.688e-9 +Al+3 = Al+3 + -gamma 9 0 + -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353 + -dw 0.559e-9 +H4SiO4 = H4SiO4 + -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt 2*H2O in a1 + -dw 1.1e-9 +Cl- = Cl- + -gamma 3.5 0.015 + -gamma 3.63 0.017 # cf. pitzer.dat + -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 + -viscosity 0 0 0 0 0 0 1 # the reference solute + -dw 2.033e-9 216 3.16 0.2071 0.7432 +CO3-2 = CO3-2 + -gamma 5.4 0 + -Vm 6.09 -2.78 -0.405 -5.3 5.02 0 0.169 101 -1.38e-2 0.9316 + -viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147 + -dw 0.955e-9 -103 2.246 7.13e-2 0.3686 +SO4-2 = SO4-2 + -gamma 5 -0.04 + -Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC + -viscosity -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605 + -dw 1.07e-9 -114 17 6.02e-2 4.94e-2 +NO3- = NO3- + -gamma 3 0 + -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 + -viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381 + -dw 1.9e-9 104 1.11 +# begin modification stimela.dat +# uncommented Amm definitions +AmmH+ = AmmH+ + -gamma 2.5 0 + -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 + -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 + -dw 1.98e-9 203 1.47 2.644 6.81e-2 +# added [N-3]H4+, [N+3]O2-, [Fe+2]+2 and [Mn+2]+2 +[N-3]H4+ = [N-3]H4+ + -gamma 2.5 0 + -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 + -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 + -dw 1.98e-9 203 1.47 2.644 6.81e-2 +[N+3]O2- = [N+3]O2- + -gamma 3 0 + -Vm 5.5864 5.859 3.4472 -3.0212 1.1847 # supcrt + -dw 1.91e-9 +[Fe+2]+2 = [Fe+2]+2 + -gamma 6 0 + -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 + -dw 0.719e-9 +[Mn+2]+2 = [Mn+2]+2 + -gamma 6 0 + -Vm -1.1 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 + -dw 0.688e-9 +# end modification stimela.dat +H3BO3 = H3BO3 + -Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt + -dw 1.1e-9 +PO4-3 = PO4-3 + -gamma 4 0 + -Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 + -dw 0.612e-9 +F- = F- + -gamma 3.5 0 + -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 + -viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586 + -dw 1.46e-9 -36 4.352 +Br- = Br- + -gamma 3 0 + -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 + -viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859 + -dw 2.09e-9 208 3.5 0 0.5737 +Zn+2 = Zn+2 + -gamma 5 0 + -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 + -dw 0.715e-9 +Cd+2 = Cd+2 + -Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1 + -dw 0.717e-9 +Pb+2 = Pb+2 + -Vm -0.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt + -dw 0.945e-9 +Cu+2 = Cu+2 + -gamma 6 0 + -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 + -dw 0.733e-9 +# redox-uncoupled gases +Hdg = Hdg # H2 + -Vm 6.52 0.78 0.12 # supcrt + -dw 5.13e-9 +Oxg = Oxg # O2 + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -dw 2.35e-9 +Mtg = Mtg # CH4 + -Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 1.85e-9 +Ntg = Ntg # N2 + -Vm 7 # Pray et al., 1952, IEC 44 1146 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 +H2Sg = H2Sg # H2S + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 2.1e-9 +# begin modification stimela.dat +[C-4]H4 = [C-4]H4 # CH4 + -Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 1.85e-9 +H2[S-2] = H2[S-2] # H2S + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 2.1e-9 +# end modification stimela.dat +# aqueous species +H2O = OH- + H+ + -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 + -gamma 3.5 0 + -Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1 + -viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH + -dw 5.27e-9 478 0.8695 +2 H2O = O2 + 4 H+ + 4 e- + -log_k -86.08 + -delta_h 134.79 kcal + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -dw 2.35e-9 +2 H+ + 2 e- = H2 + -log_k -3.15 + -delta_h -1.759 kcal + -Vm 6.52 0.78 0.12 # supcrt + -dw 5.13e-9 +H+ + Cl- = HCl + -log_k -0.5 + -analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50°C + -gamma 0 0.4256 + -viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223 +CO3-2 + H+ = HCO3- + -log_k 10.329; -delta_h -3.561 kcal + -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 + -gamma 5.4 0 + -Vm 10.26 -2.92 -12.58 -0.241 2.23 0 -5.49 320 2.83e-2 1.144 + -viscosity -0.6 1.366 -1.216e-2 0e-2 3.139e-2 -1.135 1.253 + -dw 1.18e-9 -190 11.386 +CO3-2 + 2 H+ = CO2 + H2O + -log_k 16.681 + -delta_h -5.738 kcal + -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 + -Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171 + -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 + -viscosity 6.8e-3 9.03e-2 3.27e-2 0 0 0 0.18 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 +2 CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T + -log_k -1.8 + -analytical_expression 8.68 -0.0103 -2190 + -Vm 14.58 1.84 4.14 -2.46 -3.2 + -viscosity 1.36e-2 0.1806 3.27e-2 0 0 0 0.36 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 +CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O + -log_k 41.071 + -delta_h -61.039 kcal + -Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 1.85e-9 +SO4-2 + H+ = HSO4- + -log_k 1.988; -delta_h 3.85 kcal + -analytic -56.889 0.006473 2307.9 19.8858 + -Vm 8.2 9.259 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 + -viscosity 0.5 -6.97e-2 6.07e-2 1e-5 -0.1333 0.4865 0.7987 + -dw 1.22e-9 1000 15 2.861 +HS- = S-2 + H+ + -log_k -12.918 + -delta_h 12.1 kcal + -gamma 5 0 + -dw 0.731e-9 +SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O + -log_k 33.65 + -delta_h -60.14 kcal + -gamma 3.5 0 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt + -dw 1.73e-9 +HS- + H+ = H2S + -log_k 6.994; -delta_h -5.3 kcal + -analytical -11.17 0.02386 3279 + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 2.1e-9 +2 H2S = (H2S)2 # activity correction for H2S solubility at high P, T + -analytical_expression 10.227 -0.01384 -2200 + -Vm 36.41 -71.95 0 0 2.58 + -dw 2.1e-9 +H2Sg = HSg- + H+ + -log_k -6.994; -delta_h 5.3 kcal + -analytical_expression 11.17 -0.02386 -3279 + -gamma 3.5 0 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt + -dw 1.73e-9 +2 H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T + -analytical_expression 10.227 -0.01384 -2200 + -Vm 36.41 -71.95 0 0 2.58 + -dw 2.1e-9 +# begin modification stimela.dat +H2[S-2] = H[S-2]- + H+ + -log_k -6.994; -delta_h 5.3 kcal + -analytical_expression 11.17 -0.02386 -3279 + -gamma 3.5 0 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt + -dw 1.73e-9 1.73e-9 +2 H2[S-2] = (H2[S-2])2 # activity correction for H2S solubility at high P, T + -analytical_expression 10.227 -0.01384 -2200 + -Vm 36.41 -71.95 0 0 2.58 + -dw 2.1e-9 +# end modification stimela.dat +NO3- + 2 H+ + 2 e- = NO2- + H2O + -log_k 28.57 + -delta_h -43.76 kcal + -gamma 3 0 + -Vm 5.5864 5.859 3.4472 -3.0212 1.1847 # supcrt + -dw 1.91e-9 +2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O + -log_k 207.08 + -delta_h -312.13 kcal + -Vm 7 # Pray et al., 1952, IEC 44 1146 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 +NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O + -log_k 119.077 + -delta_h -187.055 kcal + -gamma 2.5 0 + -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 + -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 + -dw 1.98e-9 203 1.47 2.644 6.81e-2 +# begin modification stimela.dat +# uncommented Amm definitions +AmmH+ = Amm + H+ + -log_k -9.252 + -delta_h 12.48 kcal + -analytic 0.6322 -0.001225 -2835.76 + -Vm 6.69 2.8 3.58 -2.88 1.43 + -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 + -dw 2.28e-9 +# definition [N-3]H3 +[N-3]H4+ = [N-3]H3 + H+ + -log_k -9.252 + -delta_h 12.48 kcal + -analytic 0.6322 -0.001225 -2835.76 + -Vm 6.69 2.8 3.58 -2.88 1.43 + -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 + -dw 2.28e-9 +# end modification stimela.dat +NH4+ = NH3 + H+ + -log_k -9.252 + -delta_h 12.48 kcal + -analytic 0.6322 -0.001225 -2835.76 + -Vm 6.69 2.8 3.58 -2.88 1.43 + -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 + -dw 2.28e-9 +# begin modification stimela.dat +# uncommented Amm definitions +AmmH+ + SO4-2 = AmmHSO4- + -gamma 2.08 -0.0416 + -log_k 1.211; -delta_h 8.56 kJ + -Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172 + -viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627 + -dw 0.9e-9 100 2.1 2 0 +# definition [N-3]H4SO4- +[N-3]H4+ + SO4-2 = [N-3]H4SO4- + -gamma 2.08 -0.0416 + -log_k 1.211; -delta_h 8.56 kJ + -Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172 + -viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627 + -dw 0.9e-9 100 2.1 2 0 +# end modification stimela.dat +NH4+ + SO4-2 = NH4SO4- + -gamma 2.08 -0.0416 + -log_k 1.211; -delta_h 8.56 kJ + -Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172 + -viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627 + -dw 0.9e-9 100 2.1 2 0 +H3BO3 = H2BO3- + H+ + -log_k -9.24 + -delta_h 3.224 kcal +H3BO3 + F- = BF(OH)3- + -log_k -0.4 + -delta_h 1.85 kcal +H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O + -log_k 7.63 + -delta_h 1.618 kcal +H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O + -log_k 13.67 + -delta_h -1.614 kcal +H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O + -log_k 20.28 + -delta_h -1.846 kcal +PO4-3 + H+ = HPO4-2 + -log_k 12.346 + -delta_h -3.53 kcal + -gamma 5 0 + -dw 0.69e-9 + -Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1 +PO4-3 + 2 H+ = H2PO4- + -log_k 19.553 + -delta_h -4.52 kcal + -gamma 5.4 0 + -Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1 + -dw 0.846e-9 +PO4-3 + 3 H+ = H3PO4 + log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3 + delta_h -10.1 kJ + -Vm 7.47 12.4 6.29 -3.29 0 +H+ + F- = HF + -log_k 3.18 + -delta_h 3.18 kcal + -analytic -2.033 0.012645 429.01 + -Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt +H+ + 2 F- = HF2- + -log_k 3.76 + -delta_h 4.55 kcal + -Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt +Ca+2 + H2O = CaOH+ + H+ + -log_k -12.78 +Ca+2 + CO3-2 = CaCO3 + -log_k 3.224; -delta_h 3.545 kcal + -analytic -1228.732 -0.29944 35512.75 485.818 + -dw 4.46e-10 # complexes: calc'd with the Pikal formula + -Vm -.243 -8.3748 9.0417 -2.4328 -.03 # supcrt +Ca+2 + CO3-2 + H+ = CaHCO3+ + -log_k 10.91; -delta_h 4.38 kcal + -analytic -6.009 3.377e-2 2044 + -gamma 6 0 + -Vm 30.19 .01 5.75 -2.78 .308 5.4 + -dw 5.06e-10 +Ca+2 + SO4-2 = CaSO4 + -log_k 2.25 + -delta_h 1.325 kcal + -dw 4.71e-10 + -Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt +Ca+2 + HSO4- = CaHSO4+ + -log_k 1.08 +Ca+2 + PO4-3 = CaPO4- + -log_k 6.459 + -delta_h 3.1 kcal + -gamma 5.4 0 +Ca+2 + HPO4-2 = CaHPO4 + -log_k 2.739 + -delta_h 3.3 kcal +Ca+2 + H2PO4- = CaH2PO4+ + -log_k 1.408 + -delta_h 3.4 kcal + -gamma 5.4 0 +# Ca+2 + F- = CaF+ + # -log_k 0.94 + # -delta_h 4.120 kcal + # -gamma 5.5 0.0 + # -Vm .9846 -5.3773 7.8635 -2.5567 .6911 5.5 # supcrt +Mg+2 + H2O = MgOH+ + H+ + -log_k -11.44 + -delta_h 15.952 kcal + -gamma 6.5 0 +Mg+2 + CO3-2 = MgCO3 + -log_k 2.98 + -delta_h 2.713 kcal + -analytic 0.991 0.00667 + -Vm -0.5837 -9.2067 9.3687 -2.3984 -.03 # supcrt + -dw 4.21e-10 +Mg+2 + H+ + CO3-2 = MgHCO3+ + -log_k 11.399 + -delta_h -2.771 kcal + -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 + -gamma 4 0 + -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt + -dw 4.78e-10 +Mg+2 + SO4-2 = MgSO4 + -gamma 0 0.2 + -log_k 2.42; -delta_h 19 kJ + -analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -Vm 8.65 -10.21 29.58 -18.6 1.061 + -viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696 + -dw 4.45e-10 +SO4-2 + MgSO4 = Mg(SO4)2-2 + -gamma 7 0.047 + -log_k 0.52; -delta_h -13.6 kJ + -analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -Vm -8.14 -62.2 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2 + -viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3 + -dw 0.845e-9 -200 8 0 0.965 +Mg+2 + PO4-3 = MgPO4- + -log_k 6.589 + -delta_h 3.1 kcal + -gamma 5.4 0 +Mg+2 + HPO4-2 = MgHPO4 + -log_k 2.87 + -delta_h 3.3 kcal +Mg+2 + H2PO4- = MgH2PO4+ + -log_k 1.513 + -delta_h 3.4 kcal + -gamma 5.4 0 +Mg+2 + F- = MgF+ + -log_k 1.82 + -delta_h 3.2 kcal + -gamma 4.5 0 + -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt +# Na+ + OH- = NaOH + # -log_k -14.7 # remove this complex +Na+ + HCO3- = NaHCO3 + -log_k -0.06; -delta_h 21 kJ + -gamma 0 0.2 + -Vm 7.95 0 0 0 0.609 + -viscosity -4e-2 -2.717 1.67e-5 + -dw 6.73e-10 +Na+ + SO4-2 = NaSO4- + -gamma 5.5 0 + -log_k 0.6; -delta_h -14.4 kJ + -analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC + -Vm 1.99 -10.78 21.88 -12.7 1.601 5 32.38 501 1.565e-2 0.2325 + -viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208 + -dw 1.13e-9 -23 8.5 0.392 0.521 +Na+ + HPO4-2 = NaHPO4- + -log_k 0.29 + -gamma 5.4 0 + -Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1 +Na+ + F- = NaF + -log_k -0.24 + -Vm 2.7483 -1.0708 6.1709 -2.7347 -.03 # supcrt +K+ + HCO3- = KHCO3 + -log_k -0.35; -delta_h 12 kJ + -gamma 0 9.4e-3 + -Vm 9.48 0 0 0 -0.542 + -viscosity 0.7 -1.289 9e-2 +K+ + SO4-2 = KSO4- + -gamma 5.4 0.19 + -log_k 0.6; -delta_h -10.4 kJ + -analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC + -Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919 + -viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69 + -dw 0.9e-9 63 8.48 0 1.8 +K+ + HPO4-2 = KHPO4- + -log_k 0.29 + -gamma 5.4 0 + -Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1 +Fe+2 + H2O = FeOH+ + H+ + -log_k -9.5 + -delta_h 13.2 kcal + -gamma 5 0 +Fe+2 + 3 H2O = Fe(OH)3- + 3 H+ + -log_k -31 + -delta_h 30.3 kcal + -gamma 5 0 +Fe+2 + Cl- = FeCl+ + -log_k 0.14 +Fe+2 + CO3-2 = FeCO3 + -log_k 4.38 +Fe+2 + HCO3- = FeHCO3+ + -log_k 2 +Fe+2 + SO4-2 = FeSO4 + -log_k 2.25 + -delta_h 3.23 kcal + -Vm -13 0 123 +Fe+2 + HSO4- = FeHSO4+ + -log_k 1.08 +Fe+2 + 2 HS- = Fe(HS)2 + -log_k 8.95 +Fe+2 + 3 HS- = Fe(HS)3- + -log_k 10.987 +Fe+2 + HPO4-2 = FeHPO4 + -log_k 3.6 +Fe+2 + H2PO4- = FeH2PO4+ + -log_k 2.7 + -gamma 5.4 0 +Fe+2 + F- = FeF+ + -log_k 1 +Fe+2 = Fe+3 + e- + -log_k -13.02 + -delta_h 9.68 kcal + -gamma 9 0 +Fe+3 + H2O = FeOH+2 + H+ + -log_k -2.19 + -delta_h 10.4 kcal + -gamma 5 0 +Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ + -log_k -5.67 + -delta_h 17.1 kcal + -gamma 5.4 0 +Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ + -log_k -12.56 + -delta_h 24.8 kcal +Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ + -log_k -21.6 + -delta_h 31.9 kcal + -gamma 5.4 0 +Fe+2 + 2 H2O = Fe(OH)2 + 2 H+ + -log_k -20.57 + -delta_h 28.565 kcal +2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+ + -log_k -2.95 + -delta_h 13.5 kcal +3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+ + -log_k -6.3 + -delta_h 14.3 kcal +Fe+3 + Cl- = FeCl+2 + -log_k 1.48 + -delta_h 5.6 kcal + -gamma 5 0 +Fe+3 + 2 Cl- = FeCl2+ + -log_k 2.13 + -gamma 5 0 +Fe+3 + 3 Cl- = FeCl3 + -log_k 1.13 +Fe+3 + SO4-2 = FeSO4+ + -log_k 4.04 + -delta_h 3.91 kcal + -gamma 5 0 +Fe+3 + HSO4- = FeHSO4+2 + -log_k 2.48 +Fe+3 + 2 SO4-2 = Fe(SO4)2- + -log_k 5.38 + -delta_h 4.6 kcal +Fe+3 + HPO4-2 = FeHPO4+ + -log_k 5.43 + -delta_h 5.76 kcal + -gamma 5 0 +Fe+3 + H2PO4- = FeH2PO4+2 + -log_k 5.43 + -gamma 5.4 0 +Fe+3 + F- = FeF+2 + -log_k 6.2 + -delta_h 2.7 kcal + -gamma 5 0 +Fe+3 + 2 F- = FeF2+ + -log_k 10.8 + -delta_h 4.8 kcal + -gamma 5 0 +Fe+3 + 3 F- = FeF3 + -log_k 14 + -delta_h 5.4 kcal +Mn+2 + H2O = MnOH+ + H+ + -log_k -10.59 + -delta_h 14.4 kcal + -gamma 5 0 +Mn+2 + 3 H2O = Mn(OH)3- + 3 H+ + -log_k -34.8 + -gamma 5 0 +Mn+2 + Cl- = MnCl+ + -log_k 0.61 + -gamma 5 0 + -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 +Mn+2 + 2 Cl- = MnCl2 + -log_k 0.25 + -Vm 1e-5 0 144 +Mn+2 + 3 Cl- = MnCl3- + -log_k -0.31 + -gamma 5 0 + -Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1 +Mn+2 + CO3-2 = MnCO3 + -log_k 4.9 +Mn+2 + HCO3- = MnHCO3+ + -log_k 1.95 + -gamma 5 0 +Mn+2 + SO4-2 = MnSO4 + -log_k 2.25 + -delta_h 3.37 kcal + -Vm -1.31 -1.83 62.3 -2.7 +Mn+2 + 2 NO3- = Mn(NO3)2 + -log_k 0.6 + -delta_h -0.396 kcal + -Vm 6.16 0 29.4 0 0.9 +Mn+2 + F- = MnF+ + -log_k 0.84 + -gamma 5 0 +Mn+2 = Mn+3 + e- + -log_k -25.51 + -delta_h 25.8 kcal + -gamma 9 0 +Al+3 + H2O = AlOH+2 + H+ + -log_k -5 + -delta_h 11.49 kcal + -analytic -38.253 0 -656.27 14.327 + -gamma 5.4 0 + -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # Barta and Hepler, 1986, Can. J. Chem. 64, 353 +Al+3 + 2 H2O = Al(OH)2+ + 2 H+ + -log_k -10.1 + -delta_h 26.9 kcal + -gamma 5.4 0 + -analytic 88.5 0 -9391.6 -27.121 +Al+3 + 3 H2O = Al(OH)3 + 3 H+ + -log_k -16.9 + -delta_h 39.89 kcal + -analytic 226.374 0 -18247.8 -73.597 +Al+3 + 4 H2O = Al(OH)4- + 4 H+ + -log_k -22.7 + -delta_h 42.3 kcal + -analytic 51.578 0 -11168.9 -14.865 + -gamma 4.5 0 + -dw 1.04e-9 # Mackin & Aller, 1983, GCA 47, 959 +Al+3 + SO4-2 = AlSO4+ + -log_k 3.5 + -delta_h 2.29 kcal + -gamma 4.5 0 +Al+3 + 2 SO4-2 = Al(SO4)2- + -log_k 5 + -delta_h 3.11 kcal + -gamma 4.5 0 +Al+3 + HSO4- = AlHSO4+2 + -log_k 0.46 +Al+3 + F- = AlF+2 + -log_k 7 + -delta_h 1.06 kcal + -gamma 5.4 0 +Al+3 + 2 F- = AlF2+ + -log_k 12.7 + -delta_h 1.98 kcal + -gamma 5.4 0 +Al+3 + 3 F- = AlF3 + -log_k 16.8 + -delta_h 2.16 kcal +Al+3 + 4 F- = AlF4- + -log_k 19.4 + -delta_h 2.2 kcal + -gamma 4.5 0 +# Al+3 + 5 F- = AlF5-2 + # log_k 20.6 + # delta_h 1.840 kcal +# Al+3 + 6 F- = AlF6-3 + # log_k 20.6 + # delta_h -1.670 kcal +H4SiO4 = H3SiO4- + H+ + -log_k -9.83 + -delta_h 6.12 kcal + -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669 + -gamma 4 0 + -Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt + H2O in a1 +H4SiO4 = H2SiO4-2 + 2 H+ + -log_k -23 + -delta_h 17.6 kcal + -analytic -294.0184 -0.07265 11204.49 108.18466 -1119669 + -gamma 5.4 0 +H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O + -log_k 30.18 + -delta_h -16.26 kcal + -gamma 5 0 + -Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt +Ba+2 + H2O = BaOH+ + H+ + -log_k -13.47 + -gamma 5 0 +Ba+2 + CO3-2 = BaCO3 + -log_k 2.71 + -delta_h 3.55 kcal + -analytic 0.113 0.008721 + -Vm .2907 -7.0717 8.5295 -2.4867 -.03 # supcrt +Ba+2 + HCO3- = BaHCO3+ + -log_k 0.982 + -delta_h 5.56 kcal + -analytic -3.0938 0.013669 +Ba+2 + SO4-2 = BaSO4 + -log_k 2.7 +Sr+2 + H2O = SrOH+ + H+ + -log_k -13.29 + -gamma 5 0 +Sr+2 + CO3-2 + H+ = SrHCO3+ + -log_k 11.509 + -delta_h 2.489 kcal + -analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9 + -gamma 5.4 0 +Sr+2 + CO3-2 = SrCO3 + -log_k 2.81 + -delta_h 5.22 kcal + -analytic -1.019 0.012826 + -Vm -.1787 -8.2177 8.9799 -2.4393 -.03 # supcrt +Sr+2 + SO4-2 = SrSO4 + -log_k 2.29 + -delta_h 2.08 kcal + -Vm 6.791 -.9666 6.13 -2.739 -.001 # celestite solubility +Li+ + SO4-2 = LiSO4- + -log_k 0.64 + -gamma 5 0 +Cu+2 + e- = Cu+ + -log_k 2.72 + -delta_h 1.65 kcal + -gamma 2.5 0 +Cu+ + 2 Cl- = CuCl2- + -log_k 5.5 + -delta_h -0.42 kcal + -gamma 4 0 +Cu+ + 3 Cl- = CuCl3-2 + -log_k 5.7 + -delta_h 0.26 kcal + -gamma 5 0 +Cu+2 + CO3-2 = CuCO3 + -log_k 6.73 +Cu+2 + 2 CO3-2 = Cu(CO3)2-2 + -log_k 9.83 +Cu+2 + HCO3- = CuHCO3+ + -log_k 2.7 +Cu+2 + Cl- = CuCl+ + -log_k 0.43 + -delta_h 8.65 kcal + -gamma 4 0 + -Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1 +Cu+2 + 2 Cl- = CuCl2 + -log_k 0.16 + -delta_h 10.56 kcal + -Vm 26.8 0 -136 +Cu+2 + 3 Cl- = CuCl3- + -log_k -2.29 + -delta_h 13.69 kcal + -gamma 4 0 +Cu+2 + 4 Cl- = CuCl4-2 + -log_k -4.59 + -delta_h 17.78 kcal + -gamma 5 0 +Cu+2 + F- = CuF+ + -log_k 1.26 + -delta_h 1.62 kcal +Cu+2 + H2O = CuOH+ + H+ + -log_k -8 + -gamma 4 0 +Cu+2 + 2 H2O = Cu(OH)2 + 2 H+ + -log_k -13.68 +Cu+2 + 3 H2O = Cu(OH)3- + 3 H+ + -log_k -26.9 +Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+ + -log_k -39.6 +2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+ + -log_k -10.359 + -delta_h 17.539 kcal + -analytical 2.497 0 -3833 +Cu+2 + SO4-2 = CuSO4 + -log_k 2.31 + -delta_h 1.22 kcal + -Vm 5.21 0 -14.6 +Cu+2 + 3 HS- = Cu(HS)3- + -log_k 25.9 +Zn+2 + H2O = ZnOH+ + H+ + -log_k -8.96 + -delta_h 13.4 kcal +Zn+2 + 2 H2O = Zn(OH)2 + 2 H+ + -log_k -16.9 +Zn+2 + 3 H2O = Zn(OH)3- + 3 H+ + -log_k -28.4 +Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+ + -log_k -41.2 +Zn+2 + Cl- = ZnCl+ + -log_k 0.43 + -delta_h 7.79 kcal + -gamma 4 0 + -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 +Zn+2 + 2 Cl- = ZnCl2 + -log_k 0.45 + -delta_h 8.5 kcal + -Vm -10.1 4.57 241 -2.97 -1e-3 +Zn+2 + 3 Cl- = ZnCl3- + -log_k 0.5 + -delta_h 9.56 kcal + -gamma 4 0 + -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 +Zn+2 + 4 Cl- = ZnCl4-2 + -log_k 0.2 + -delta_h 10.96 kcal + -gamma 5 0 + -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 +Zn+2 + H2O + Cl- = ZnOHCl + H+ + -log_k -7.48 +Zn+2 + 2 HS- = Zn(HS)2 + -log_k 14.94 +Zn+2 + 3 HS- = Zn(HS)3- + -log_k 16.1 +Zn+2 + CO3-2 = ZnCO3 + -log_k 5.3 +Zn+2 + 2 CO3-2 = Zn(CO3)2-2 + -log_k 9.63 +Zn+2 + HCO3- = ZnHCO3+ + -log_k 2.1 +Zn+2 + SO4-2 = ZnSO4 + -log_k 2.37 + -delta_h 1.36 kcal + -Vm 2.51 0 18.8 +Zn+2 + 2 SO4-2 = Zn(SO4)2-2 + -log_k 3.28 + -Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 +Zn+2 + Br- = ZnBr+ + -log_k -0.58 +Zn+2 + 2 Br- = ZnBr2 + -log_k -0.98 +Zn+2 + F- = ZnF+ + -log_k 1.15 + -delta_h 2.22 kcal +Cd+2 + H2O = CdOH+ + H+ + -log_k -10.08 + -delta_h 13.1 kcal +Cd+2 + 2 H2O = Cd(OH)2 + 2 H+ + -log_k -20.35 +Cd+2 + 3 H2O = Cd(OH)3- + 3 H+ + -log_k -33.3 +Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+ + -log_k -47.35 +2 Cd+2 + H2O = Cd2OH+3 + H+ + -log_k -9.39 + -delta_h 10.9 kcal +Cd+2 + H2O + Cl- = CdOHCl + H+ + -log_k -7.404 + -delta_h 4.355 kcal +Cd+2 + NO3- = CdNO3+ + -log_k 0.4 + -delta_h -5.2 kcal + -Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1 +Cd+2 + Cl- = CdCl+ + -log_k 1.98 + -delta_h 0.59 kcal + -Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1 +Cd+2 + 2 Cl- = CdCl2 + -log_k 2.6 + -delta_h 1.24 kcal + -Vm 5.53 +Cd+2 + 3 Cl- = CdCl3- + -log_k 2.4 + -delta_h 3.9 kcal + -Vm 4.6 0 83.9 0 0 0 0 0 0 1 +Cd+2 + CO3-2 = CdCO3 + -log_k 2.9 +Cd+2 + 2 CO3-2 = Cd(CO3)2-2 + -log_k 6.4 +Cd+2 + HCO3- = CdHCO3+ + -log_k 1.5 +Cd+2 + SO4-2 = CdSO4 + -log_k 2.46 + -delta_h 1.08 kcal + -Vm 10.4 0 57.9 +Cd+2 + 2 SO4-2 = Cd(SO4)2-2 + -log_k 3.5 + -Vm -6.29 0 -93 0 9.5 7 0 0 0 1 +Cd+2 + Br- = CdBr+ + -log_k 2.17 + -delta_h -0.81 kcal +Cd+2 + 2 Br- = CdBr2 + -log_k 2.9 +Cd+2 + F- = CdF+ + -log_k 1.1 +Cd+2 + 2 F- = CdF2 + -log_k 1.5 +Cd+2 + HS- = CdHS+ + -log_k 10.17 +Cd+2 + 2 HS- = Cd(HS)2 + -log_k 16.53 +Cd+2 + 3 HS- = Cd(HS)3- + -log_k 18.71 +Cd+2 + 4 HS- = Cd(HS)4-2 + -log_k 20.9 +Pb+2 + H2O = PbOH+ + H+ + -log_k -7.71 +Pb+2 + 2 H2O = Pb(OH)2 + 2 H+ + -log_k -17.12 +Pb+2 + 3 H2O = Pb(OH)3- + 3 H+ + -log_k -28.06 +Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+ + -log_k -39.7 +2 Pb+2 + H2O = Pb2OH+3 + H+ + -log_k -6.36 +Pb+2 + Cl- = PbCl+ + -log_k 1.6 + -delta_h 4.38 kcal + -Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt +Pb+2 + 2 Cl- = PbCl2 + -log_k 1.8 + -delta_h 1.08 kcal + -Vm 6.5402 8.1879 2.5318 -3.1175 -.03 # supcrt +Pb+2 + 3 Cl- = PbCl3- + -log_k 1.7 + -delta_h 2.17 kcal + -Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt +Pb+2 + 4 Cl- = PbCl4-2 + -log_k 1.38 + -delta_h 3.53 kcal + -Vm 16.415 32.2997 -6.9452 -4.1143 2.3118 # supcrt +Pb+2 + CO3-2 = PbCO3 + -log_k 7.24 +Pb+2 + 2 CO3-2 = Pb(CO3)2-2 + -log_k 10.64 +Pb+2 + HCO3- = PbHCO3+ + -log_k 2.9 +Pb+2 + SO4-2 = PbSO4 + -log_k 2.75 +Pb+2 + 2 SO4-2 = Pb(SO4)2-2 + -log_k 3.47 +Pb+2 + 2 HS- = Pb(HS)2 + -log_k 15.27 +Pb+2 + 3 HS- = Pb(HS)3- + -log_k 16.57 +3 Pb+2 + 4 H2O = Pb3(OH)4+2 + 4 H+ + -log_k -23.88 + -delta_h 26.5 kcal +Pb+2 + NO3- = PbNO3+ + -log_k 1.17 +Pb+2 + Br- = PbBr+ + -log_k 1.77 + -delta_h 2.88 kcal +Pb+2 + 2 Br- = PbBr2 + -log_k 1.44 +Pb+2 + F- = PbF+ + -log_k 1.25 +Pb+2 + 2 F- = PbF2 + -log_k 2.56 +Pb+2 + 3 F- = PbF3- + -log_k 3.42 +Pb+2 + 4 F- = PbF4-2 + -log_k 3.1 + +PHASES +Calcite + CaCO3 = CO3-2 + Ca+2 + -log_k -8.48 + -delta_h -2.297 kcal +# begin modification stimela.dat +# analytic not modified, kept as in version 3.6.2, which is in accordance to Standard Methods 2330 (2016) +# -analytic 17.118 -0.046528 -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982 + -analytic -171.9065 -0.077993 2839.319 71.595 # changed in version 3.7.0, March 10 2021 +# end modification stimela.dat + -Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3) +Aragonite + CaCO3 = CO3-2 + Ca+2 + -log_k -8.336 + -delta_h -2.589 kcal + -analytic -171.9773 -0.077993 2903.293 71.595 + -Vm 34.04 +# begin modification stimela.dat +# adding Vaterite from Aragonite according Standard Methods 2330 (2010) +Vaterite + CaCO3 = CO3-2 + Ca+2 + -log_k -8.336 # overruled by -analytic + -delta_h -2.589 kcal # overruled by -analytic + -analytic -172.1295 -0.077993 3074.688 71.595 + -Vm 39.41 cm3/mol # MW (100.09 g/mol) / rho (2.54 g/cm3) +# end modification stimela.dat +Dolomite + CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + -log_k -17.09 + -delta_h -9.436 kcal + -analytic 31.283 -0.0898 -6438 # 25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275 + -Vm 64.5 +Siderite + FeCO3 = Fe+2 + CO3-2 + -log_k -10.89 + -delta_h -2.48 kcal + -Vm 29.2 +Rhodochrosite + MnCO3 = Mn+2 + CO3-2 + -log_k -11.13 + -delta_h -1.43 kcal + -Vm 31.1 +Strontianite + SrCO3 = Sr+2 + CO3-2 + -log_k -9.271 + -delta_h -0.4 kcal + -analytic 155.0305 0 -7239.594 -56.58638 + -Vm 39.69 +Witherite + BaCO3 = Ba+2 + CO3-2 + -log_k -8.562 + -delta_h 0.703 kcal + -analytic 607.642 0.121098 -20011.25 -236.4948 + -Vm 46 +Gypsum + CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O + -log_k -4.58 + -delta_h -0.109 kcal + -analytic 68.2401 0 -3221.51 -25.0627 + -analytical_expression 93.7 5.99E-3 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62 + -Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol) +Anhydrite + CaSO4 = Ca+2 + SO4-2 + -log_k -4.36 + -delta_h -1.71 kcal + -analytic 84.9 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323 + -Vm 46.1 # 136.14 / 2.95 +Celestite + SrSO4 = Sr+2 + SO4-2 + -log_k -6.63 + -delta_h -4.037 kcal + # -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0 + -analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464 + -Vm 46.4 +Barite + BaSO4 = Ba+2 + SO4-2 + -log_k -9.97 + -delta_h 6.35 kcal + -analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960 + -Vm 52.9 +Arcanite + K2SO4 = SO4-2 + 2 K+ + log_k -1.776; -delta_h 5 kcal + -analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3 + # Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06 + -Vm 65.5 +Mirabilite + Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O + -analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3 + Vm 216 +Thenardite + Na2SO4 = 2 Na+ + SO4-2 + -analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 + -Vm 52.9 +Epsomite + MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O + log_k -1.74; -delta_h 10.57 kJ + -analytical_expression -3.59 6.21e-3 + Vm 147 +Hexahydrite + MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O + log_k -1.57; -delta_h 2.35 kJ + -analytical_expression -1.978 1.38e-3 + Vm 132 +Kieserite + MgSO4:H2O = Mg+2 + SO4-2 + H2O + log_k -1.16; -delta_h 9.22 kJ + -analytical_expression 29.485 -5.07e-2 0 -2.662 -7.95e5 + Vm 53.8 +Hydroxyapatite + Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 + -log_k -3.421 + -delta_h -36.155 kcal + -Vm 128.9 +Fluorite + CaF2 = Ca+2 + 2 F- + -log_k -10.6 + -delta_h 4.69 kcal + -analytic 66.348 0 -4298.2 -25.271 + -Vm 15.7 +SiO2(a) + SiO2 + 2 H2O = H4SiO4 + -log_k -2.71 + -delta_h 3.34 kcal + -analytic -0.26 0 -731 +Chalcedony + SiO2 + 2 H2O = H4SiO4 + -log_k -3.55 + -delta_h 4.72 kcal + -analytic -0.09 0 -1032 + -Vm 23.1 +Quartz + SiO2 + 2 H2O = H4SiO4 + -log_k -3.98 + -delta_h 5.99 kcal + -analytic 0.41 0 -1309 + -Vm 22.67 +Gibbsite + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + -log_k 8.11 + -delta_h -22.8 kcal + -Vm 32.22 +Al(OH)3(a) + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + -log_k 10.8 + -delta_h -26.5 kcal +Kaolinite + Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3 + -log_k 7.435 + -delta_h -35.3 kcal + -Vm 99.35 +Albite + NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4 + -log_k -18.002 + -delta_h 25.896 kcal + -Vm 101.31 +Anorthite + CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4 + -log_k -19.714 + -delta_h 11.58 kcal + -Vm 105.05 +K-feldspar + KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4 + -log_k -20.573 + -delta_h 30.82 kcal + -Vm 108.15 +K-mica + KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4 + -log_k 12.703 + -delta_h -59.376 kcal +Chlorite(14A) + Mg5Al2Si3O10(OH)8 + 16 H+ = 5 Mg+2 + 2 Al+3 + 3 H4SiO4 + 6 H2O + -log_k 68.38 + -delta_h -151.494 kcal +Ca-Montmorillonite + Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165 Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ + -log_k -45.027 + -delta_h 58.373 kcal + -Vm 156.16 +Talc + Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 + -log_k 21.399 + -delta_h -46.352 kcal + -Vm 68.34 +Illite + K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2 H2O = 0.6 K+ + 0.25 Mg+2 + 2.3 Al(OH)4- + 3.5 H4SiO4 + 1.2 H+ + -log_k -40.267 + -delta_h 54.684 kcal + -Vm 141.48 +Chrysotile + Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 + -log_k 32.2 + -delta_h -46.8 kcal + -analytic 13.248 0 10217.1 -6.1894 + -Vm 106.5808 # 277.11/2.60 +Sepiolite + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 + -log_k 15.76 + -delta_h -10.7 kcal + -Vm 143.765 +Sepiolite(d) + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 + -log_k 18.66 +Hematite + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + -log_k -4.008 + -delta_h -30.845 kcal + -Vm 30.39 +Goethite + FeOOH + 3 H+ = Fe+3 + 2 H2O + -log_k -1 + -delta_h -14.48 kcal + -Vm 20.84 +Fe(OH)3(a) + Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O + -log_k 4.891 +Pyrite + FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS- + -log_k -18.479 + -delta_h 11.3 kcal + -Vm 23.48 +FeS(ppt) + FeS + H+ = Fe+2 + HS- + -log_k -3.915 +Mackinawite + FeS + H+ = Fe+2 + HS- + -log_k -4.648 + -Vm 20.45 +Sulfur + S + 2 H+ + 2 e- = H2S + -log_k 4.882 + -delta_h -9.5 kca +Vivianite + Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O + -log_k -36 +Pyrolusite # H2O added for surface calc's + MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O + -log_k 41.38 + -delta_h -65.11 kcal +Hausmannite + Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O + -log_k 61.03 + -delta_h -100.64 kcal +Manganite + MnOOH + 3 H+ + e- = Mn+2 + 2 H2O + -log_k 25.34 +Pyrochroite + Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O + -log_k 15.2 +Halite + NaCl = Cl- + Na+ + log_k 1.57 + -delta_h 1.37 + #-analytic -713.4616 -.1201241 37302.21 262.4583 -2106915. + -Vm 27.1 +Sylvite + KCl = K+ + Cl- + log_k 0.9 + -delta_h 8.5 + # -analytic 3.984 0.0 -919.55 + Vm 37.5 +# Gases... +CO2(g) + CO2 = CO2 + -log_k -1.468 + -delta_h -4.776 kcal + -analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5 + -T_c 304.2 # critical T, K + -P_c 72.86 # critical P, atm + -Omega 0.225 # acentric factor +H2O(g) + H2O = H2O + -log_k 1.506; delta_h -44.03 kJ + -T_c 647.3; -P_c 217.6; -Omega 0.344 + -analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6 +O2(g) + O2 = O2 + -log_k -2.8983 + -analytic -7.5001 7.8981e-3 0 0 2.0027e5 + -T_c 154.6; -P_c 49.8; -Omega 0.021 +H2(g) + H2 = H2 + -log_k -3.105 + -delta_h -4.184 kJ + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 + -T_c 33.2; -P_c 12.8; -Omega -0.225 +N2(g) + N2 = N2 + -log_k -3.1864 + -analytic -58.453 1.818e-3 3199 17.909 -27460 + -T_c 126.2; -P_c 33.5; -Omega 0.039 +H2S(g) + H2S = H+ + HS- + log_k -7.93 + -delta_h 9.1 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -T_c 373.2; -P_c 88.2; -Omega 0.1 +CH4(g) + CH4 = CH4 + -log_k -2.8 + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C + -T_c 190.6; -P_c 45.4; -Omega 0.008 +# begin modification stimela.dat +# uncommented Amm definitions +Amm(g) + Amm = Amm + -log_k 1.7966 + -analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192 + -T_c 405.6; -P_c 111.3; -Omega 0.25 +# end modification stimela.dat +NH3(g) + NH3 = NH3 + -log_k 1.7966 + -analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192 + -T_c 405.6; -P_c 111.3; -Omega 0.25 +# redox-uncoupled gases +Oxg(g) + Oxg = Oxg + -analytic -7.5001 7.8981e-3 0 0 2.0027e5 + -T_c 154.6; -P_c 49.8; -Omega 0.021 +Hdg(g) + Hdg = Hdg + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 + -T_c 33.2; -P_c 12.8; -Omega -0.225 +Ntg(g) + Ntg = Ntg + -analytic -58.453 1.818e-3 3199 17.909 -27460 + T_c 126.2; -P_c 33.5; -Omega 0.039 +Mtg(g) + Mtg = Mtg + -log_k -2.8 + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C + -T_c 190.6; -P_c 45.4; -Omega 0.008 +H2Sg(g) + H2Sg = H+ + HSg- + log_k -7.93 + -delta_h 9.1 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -T_c 373.2; -P_c 88.2; -Omega 0.1 +# begin modification stimela.dat +# uniform notation of elements in redox-uncoupled gases +[N-3]H3(g) + [N-3]H3 = [N-3]H3 + -log_k 1.7966 + -analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192 + -T_c 405.6; -P_c 111.3; -Omega 0.25 +[C-4]H4(g) + [C-4]H4 = [C-4]H4 + -log_k -2.8 + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C + -T_c 190.6; -P_c 45.4; -Omega 0.008 +H2[S-2](g) + H2[S-2] = H+ + H[S-2]- + log_k -7.93 + -delta_h 9.1 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -T_c 373.2; -P_c 88.2; -Omega 0.1 +# end modification stimela.dat +Melanterite + FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2 + -log_k -2.209 + -delta_h 4.91 kcal + -analytic 1.447 -0.004153 0 0 -214949 +Alunite + KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O + -log_k -1.4 + -delta_h -50.25 kcal +Jarosite-K + KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2 + -log_k -9.21 + -delta_h -31.28 kcal +Zn(OH)2(e) + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + -log_k 11.5 +Smithsonite + ZnCO3 = Zn+2 + CO3-2 + -log_k -10 + -delta_h -4.36 kcal +Sphalerite + ZnS + H+ = Zn+2 + HS- + -log_k -11.618 + -delta_h 8.25 kcal +Willemite 289 + Zn2SiO4 + 4 H+ = 2 Zn+2 + H4SiO4 + -log_k 15.33 + -delta_h -33.37 kcal +Cd(OH)2 + Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O + -log_k 13.65 +Otavite 315 + CdCO3 = Cd+2 + CO3-2 + -log_k -12.1 + -delta_h -0.019 kcal +CdSiO3 328 + CdSiO3 + H2O + 2 H+ = Cd+2 + H4SiO4 + -log_k 9.06 + -delta_h -16.63 kcal +CdSO4 329 + CdSO4 = Cd+2 + SO4-2 + -log_k -0.1 + -delta_h -14.74 kcal +Cerussite 365 + PbCO3 = Pb+2 + CO3-2 + -log_k -13.13 + -delta_h 4.86 kcal +Anglesite 384 + PbSO4 = Pb+2 + SO4-2 + -log_k -7.79 + -delta_h 2.15 kcal +Pb(OH)2 389 + Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O + -log_k 8.15 + -delta_h -13.99 kcal +GAS_BINARY_PARAMETERS +H2O(g) CO2(g) 0.19 +H2O(g) H2S(g) 0.19 +H2O(g) H2Sg(g) 0.19 +H2O(g) CH4(g) 0.49 +H2O(g) Mtg(g) 0.49 +H2O(g) Methane(g) 0.49 +H2O(g) N2(g) 0.49 +H2O(g) Ntg(g) 0.49 +H2O(g) Ethane(g) 0.49 +H2O(g) Propane(g) 0.55 +# begin modification stimela.dat +# define for added redox-uncoupled gases +H2O(g) H2[S-2](g) 0.19 +H2O(g) [C-4]H4(g) 0.49 +# end modification stimela.dat + +EXCHANGE_MASTER_SPECIES + X X- +EXCHANGE_SPECIES + X- = X- + -log_k 0 + + Na+ + X- = NaX + -log_k 0 + -gamma 4.08 0.082 + + K+ + X- = KX + -log_k 0.7 + -gamma 3.5 0.015 + -delta_h -4.3 # Jardine & Sparks, 1984 + + Li+ + X- = LiX + -log_k -0.08 + -gamma 6 0 + -delta_h 1.4 # Merriam & Thomas, 1956 + +# !!!!! +# H+ + X- = HX +# -log_k 1.0 +# -gamma 9.0 0 + +# begin modification stimela.dat +# uncommented Amm definitions + AmmH+ + X- = AmmHX + -log_k 0.6 + -gamma 2.5 0 + -delta_h -2.4 # Laudelout et al., 1968 +# definition [N-3]H4X + -log_k 0.6 + -gamma 2.5 0 + -delta_h -2.4 # Laudelout et al., 1968 +# end modification stimela.dat + NH4+ + X- = NH4X + -log_k 0.6 + -gamma 2.5 0 + -delta_h -2.4 # Laudelout et al., 1968 + + Ca+2 + 2 X- = CaX2 + -log_k 0.8 + -gamma 5 0.165 + -delta_h 7.2 # Van Bladel & Gheyl, 1980 + + Mg+2 + 2 X- = MgX2 + -log_k 0.6 + -gamma 5.5 0.2 + -delta_h 7.4 # Laudelout et al., 1968 + + Sr+2 + 2 X- = SrX2 + -log_k 0.91 + -gamma 5.26 0.121 + -delta_h 5.5 # Laudelout et al., 1968 + + Ba+2 + 2 X- = BaX2 + -log_k 0.91 + -gamma 4 0.153 + -delta_h 4.5 # Laudelout et al., 1968 + + Mn+2 + 2 X- = MnX2 + -log_k 0.52 + -gamma 6 0 + + Fe+2 + 2 X- = FeX2 + -log_k 0.44 + -gamma 6 0 + + Cu+2 + 2 X- = CuX2 + -log_k 0.6 + -gamma 6 0 + + Zn+2 + 2 X- = ZnX2 + -log_k 0.8 + -gamma 5 0 + + Cd+2 + 2 X- = CdX2 + -log_k 0.8 + -gamma 0 0 + + Pb+2 + 2 X- = PbX2 + -log_k 1.05 + -gamma 0 0 + + Al+3 + 3 X- = AlX3 + -log_k 0.41 + -gamma 9 0 + + AlOH+2 + 2 X- = AlOHX2 + -log_k 0.89 + -gamma 0 0 + +SURFACE_MASTER_SPECIES + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH +SURFACE_SPECIES +# All surface data from +# Dzombak and Morel, 1990 +# +# +# Acid-base data from table 5.7 +# +# strong binding site--Hfo_s, + + Hfo_sOH = Hfo_sOH + -log_k 0 + + Hfo_sOH + H+ = Hfo_sOH2+ + -log_k 7.29 # = pKa1,int + + Hfo_sOH = Hfo_sO- + H+ + -log_k -8.93 # = -pKa2,int + +# weak binding site--Hfo_w + + Hfo_wOH = Hfo_wOH + -log_k 0 + + Hfo_wOH + H+ = Hfo_wOH2+ + -log_k 7.29 # = pKa1,int + + Hfo_wOH = Hfo_wO- + H+ + -log_k -8.93 # = -pKa2,int +############################################### +# CATIONS # +############################################### +# +# Cations from table 10.1 or 10.5 +# +# Calcium + Hfo_sOH + Ca+2 = Hfo_sOHCa+2 + -log_k 4.97 + + Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ + -log_k -5.85 +# Strontium + Hfo_sOH + Sr+2 = Hfo_sOHSr+2 + -log_k 5.01 + + Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ + -log_k -6.58 + + Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2 H+ + -log_k -17.6 +# Barium + Hfo_sOH + Ba+2 = Hfo_sOHBa+2 + -log_k 5.46 + + Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ + -log_k -7.2 # table 10.5 +# +# Cations from table 10.2 +# +# Cadmium + Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ + -log_k 0.47 + + Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ + -log_k -2.91 +# Zinc + Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ + -log_k 0.99 + + Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ + -log_k -1.99 +# Copper + Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ + -log_k 2.89 + + Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ + -log_k 0.6 # table 10.5 +# Lead + Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ + -log_k 4.65 + + Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ + -log_k 0.3 # table 10.5 +# +# Derived constants table 10.5 +# +# Magnesium + Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+ + -log_k -4.6 +# Manganese + Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ + -log_k -0.4 # table 10.5 + + Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ + -log_k -3.5 # table 10.5 +# Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096 + Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ + -log_k -0.95 +# Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M + Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ + -log_k -2.98 + + Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2 H+ + -log_k -11.55 +############################################### +# ANIONS # +############################################### +# +# Anions from table 10.6 +# +# Phosphate + Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O + -log_k 31.29 + + Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O + -log_k 25.39 + + Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O + -log_k 17.72 +# +# Anions from table 10.7 +# +# Borate + Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O + -log_k 0.62 +# +# Anions from table 10.8 +# +# Sulfate + Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O + -log_k 7.78 + + Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 + -log_k 0.79 +# +# Derived constants table 10.10 +# + Hfo_wOH + F- + H+ = Hfo_wF + H2O + -log_k 8.7 + + Hfo_wOH + F- = Hfo_wOHF- + -log_k 1.6 +# +# Carbonate: Van Geen et al., 1994 reoptimized for D&M model +# + Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O + -log_k 12.56 + + Hfo_wOH + CO3-2 + 2 H+ = Hfo_wHCO3 + H2O + -log_k 20.62 +# +# Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422. +# + Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 + Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22 + Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69 + +MEAN_GAMMAS +CaCl2 Ca+2 1 Cl- 2 +CaSO4 Ca+2 1 SO4-2 1 +CaCO3 Ca+2 1 CO3-2 1 +Ca(OH)2 Ca+2 1 OH- 2 +MgCl2 Mg+2 1 Cl- 2 +MgSO4 Mg+2 1 SO4-2 1 +MgCO3 Mg+2 1 CO3-2 1 +Mg(OH)2 Mg+2 1 OH- 2 +NaCl Na+ 1 Cl- 1 +Na2SO4 Na+ 2 SO4-2 1 +NaHCO3 Na+ 1 HCO3- 1 +Na2CO3 Na+ 2 CO3-2 1 +NaOH Na+ 1 OH- 1 +KCl K+ 1 Cl- 1 +K2SO4 K+ 2 SO4-2 1 +HCO3 K+ 1 HCO3- 1 +K2CO3 K+ 2 CO3-2 1 +KOH K+ 1 OH- 1 +HCl H+ 1 Cl- 1 +H2SO4 H+ 2 SO4-2 1 +HBr H+ 1 Br- 1 + +RATES + +########### +#Quartz +########### +# +####### +# Example of quartz kinetic rates block: +# KINETICS +# Quartz +# -m0 158.8 # 90 % Qu +# -parms 0.146 1.5 +# -step 3.1536e8 in 10 +# -tol 1e-12 + +Quartz + -start +1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683 +2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol +3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259) +4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz +5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35 + +10 dif_temp = 1/TK - 1/298 +20 pk_w = 13.7 + 4700.4 * dif_temp +40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) +# Integrate... +50 SAVE moles * TIME + -end + +########### +#K-feldspar +########### +# +# Sverdrup and Warfvinge, 1995, Estimating field weathering rates +# using laboratory kinetics: Reviews in mineralogy and geochemistry, +# vol. 31, p. 485-541. +# +# As described in: +# Appelo and Postma, 2005, Geochemistry, groundwater +# and pollution, 2nd Edition: A.A. Balkema Publishers, +# p. 162-163 and 395-399. +# +# Assume soil is 10% K-feldspar by mass in 1 mm spheres (radius 0.05 mm) +# Assume density of rock and Kspar is 2600 kg/m^3 = 2.6 kg/L +# GFW Kspar 0.278 kg/mol +# +# Moles of Kspar per liter pore space calculation: +# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space +# Mass of Kspar per liter pore space 6.07x0.1 = 0.607 kg Kspar/L pore space +# Moles of Kspar per liter pore space 0.607/0.278 = 2.18 mol Kspar/L pore space +# +# Specific area calculation: +# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Kspar/sphere +# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Kspar/sphere +# Moles of Kspar in sphere 1.36e-9/0.278 = 4.90e-9 mol Kspar/sphere +# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere +# Specific area of K-feldspar in sphere 3.14e-8/4.90e-9 = 6.41 m^2/mol Kspar +# +# +# Example of KINETICS data block for K-feldspar rate: +# KINETICS 1 +# K-feldspar +# -m0 2.18 # 10% Kspar, 0.1 mm cubes +# -m 2.18 # Moles per L pore space +# -parms 6.41 0.1 # m^2/mol Kspar, fraction adjusts lab rate to field rate +# -time 1.5 year in 40 + +K-feldspar + -start +1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 +2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar +3 REM PARM(2) = Adjusts lab rate to field rate +4 REM temp corr: from A&P, p. 162: E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) +5 REM K-Feldspar parameters +10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3 +20 RESTORE 10 +30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH +40 DATA 3500, 2000, 2500, 2000 +50 RESTORE 40 +60 READ e_H, e_H2O, e_OH, e_CO2 +70 pk_CO2 = 13 +80 n_CO2 = 0.6 +100 REM Generic rate follows +110 dif_temp = 1/TK - 1/281 +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +130 REM rate by H+ +140 pk_H = pk_H + e_H * dif_temp +150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) +160 REM rate by hydrolysis +170 pk_H2O = pk_H2O + e_H2O * dif_temp +180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) +190 REM rate by OH- +200 pk_OH = pk_OH + e_OH * dif_temp +210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH +220 REM rate by CO2 +230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp +240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) +280 moles = rate * TIME +290 SAVE moles + -end + + +########### +#Albite +########### +# +# Sverdrup and Warfvinge, 1995, Estimating field weathering rates +# using laboratory kinetics: Reviews in mineralogy and geochemistry, +# vol. 31, p. 485-541. +# +# As described in: +# Appelo and Postma, 2005, Geochemistry, groundwater +# and pollution, 2nd Edition: A.A. Balkema Publishers, +# p. 162-163 and 395-399. +# +# Example of KINETICS data block for Albite rate: +# KINETICS 1 +# Albite +# -m0 0.46 # 2% Albite, 0.1 mm cubes +# -m 0.46 # Moles per L pore space +# -parms 6.04 0.1 # m^2/mol Albite, fraction adjusts lab rate to field rate +# -time 1.5 year in 40 +# +# Assume soil is 2% Albite by mass in 1 mm spheres (radius 0.05 mm) +# Assume density of rock and Albite is 2600 kg/m^3 = 2.6 kg/L +# GFW Albite 0.262 kg/mol +# +# Moles of Albite per liter pore space calculation: +# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space +# Mass of Albite per liter pore space 6.07x0.02 = 0.121 kg Albite/L pore space +# Moles of Albite per liter pore space 0.607/0.262 = 0.46 mol Albite/L pore space +# +# Specific area calculation: +# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Albite/sphere +# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Albite/sphere +# Moles of Albite in sphere 1.36e-9/0.262 = 5.20e-9 mol Albite/sphere +# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere +# Specific area of Albite in sphere 3.14e-8/5.20e-9 = 6.04 m^2/mol Albite + +Albite + -start +1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 +2 REM PARM(1) = Specific area of Albite m^2/mol Albite +3 REM PARM(2) = Adjusts lab rate to field rate +4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) +5 REM Albite parameters +10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3 +20 RESTORE 10 +30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH +40 DATA 3500, 2000, 2500, 2000 +50 RESTORE 40 +60 READ e_H, e_H2O, e_OH, e_CO2 +70 pk_CO2 = 13 +80 n_CO2 = 0.6 +100 REM Generic rate follows +110 dif_temp = 1/TK - 1/281 +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +130 REM rate by H+ +140 pk_H = pk_H + e_H * dif_temp +150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) +160 REM rate by hydrolysis +170 pk_H2O = pk_H2O + e_H2O * dif_temp +180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) +190 REM rate by OH- +200 pk_OH = pk_OH + e_OH * dif_temp +210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH +220 REM rate by CO2 +230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp +240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("Albite")) +280 moles = rate * TIME +290 SAVE moles + -end + +######## +#Calcite +######## +# Example of KINETICS data block for calcite rate, +# in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257 +# KINETICS 1 +# Calcite +# -tol 1e-8 +# -m0 3.e-3 +# -m 3.e-3 +# -parms 1.67e5 0.6 # cm^2/mol calcite, exp factor +# -time 1 day + +Calcite + -start +1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite +2 REM PARM(2) = exponent for M/M0 + +10 si_cc = SI("Calcite") +20 IF (M <= 0 and si_cc < 0) THEN GOTO 200 +30 k1 = 10^(0.198 - 444 / TK ) +40 k2 = 10^(2.84 - 2177 /TK ) +50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317 / TK) +60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737 / TK ) +80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M +110 rate = area * (k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O")) +120 rate = rate * (1 - 10^(2/3*si_cc)) +130 moles = rate * 0.001 * TIME # convert from mmol to mol +200 SAVE moles + -end + +####### +#Pyrite +####### +# +# Williamson, M.A. and Rimstidt, J.D., 1994, +# Geochimica et Cosmochimica Acta, v. 58, p. 5443-5454, +# rate equation is mol m^-2 s^-1. +# +# Example of KINETICS data block for pyrite rate: +# KINETICS 1 +# Pyrite +# -tol 1e-8 +# -m0 5.e-4 +# -m 5.e-4 +# -parms 0.3 0.67 .5 -0.11 +# -time 1 day in 10 +Pyrite + -start +1 REM Williamson and Rimstidt, 1994 +2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) +3 REM PARM(2) = exp for (M/M0) +4 REM PARM(3) = exp for O2 +5 REM PARM(4) = exp for H+ + +10 REM Dissolution in presence of DO +20 if (M <= 0) THEN GOTO 200 +30 if (SI("Pyrite") >= 0) THEN GOTO 200 +40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+") +50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0) +60 moles = 10^(log_area + log_rate) * TIME +200 SAVE moles + -end + +########## +#Organic_C +########## +# +# Example of KINETICS data block for SOC (sediment organic carbon): +# KINETICS 1 +# Organic_C +# -formula C +# -tol 1e-8 +# -m 5e-3 # SOC in mol +# -time 30 year in 15 +Organic_C + -start +1 REM Additive Monod kinetics for SOC (sediment organic carbon) +2 REM Electron acceptors: O2, NO3, and SO4 + +10 if (M <= 0) THEN GOTO 200 +20 mO2 = MOL("O2") +30 mNO3 = TOT("N(5)") +40 mSO4 = TOT("S(6)") +50 k_O2 = 1.57e-9 # 1/sec +60 k_NO3 = 1.67e-11 # 1/sec +70 k_SO4 = 1.e-13 # 1/sec +80 rate = k_O2 * mO2/(2.94e-4 + mO2) +90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3) +100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4) +110 moles = rate * M * (M/M0) * TIME +200 SAVE moles + -end + +########### +#Pyrolusite +########### +# +# Postma, D. and Appelo, C.A.J., 2000, GCA, vol. 64, pp. 1237-1247. +# Rate equation given as mol L^-1 s^-1 +# +# Example of KINETICS data block for Pyrolusite +# KINETICS 1-12 +# Pyrolusite +# -tol 1.e-7 +# -m0 0.1 +# -m 0.1 +# -time 0.5 day in 10 +Pyrolusite + -start +10 if (M <= 0) THEN GOTO 200 +20 sr_pl = SR("Pyrolusite") +30 if (sr_pl > 1) THEN GOTO 100 +40 REM sr_pl <= 1, undersaturated +50 Fe_t = TOT("Fe(2)") +60 if Fe_t < 1e-8 then goto 200 +70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl) +80 GOTO 200 +100 REM sr_pl > 1, supersaturated +110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME +200 SAVE moles * SOLN_VOL + -end + +END +# ============================================================================================= +#(a) means amorphous. (d) means disordered, or less crystalline. +#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt), +#precipitated, indicates an initial precipitate that is less crystalline. +#Zn(OH)2(e) indicates a specific crystal form, epsilon. +# ============================================================================================= +# For the reaction aA + bB = cC + dD, +# with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B), +# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT). +# Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin. +# Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS. +# These binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are +# hard-coded in calc_PR(): +# kij CH4 CO2 H2S N2 +# H2O 0.49 0.19 0.19 0.49 +# but are overwritten by the data block GAS_BINARY_PARAMETERS of this file. +# ============================================================================================= +# The molar volumes of solids are entered with +# -Vm vm cm3/mol +# vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted. +# Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from +# Deer, Howie and Zussman, The rock-forming minerals, Longman. +# -------------------- +# Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich- +# type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with +# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4 +# The volume (cm3/mol) is +# Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb) + a3 / (T - 228) + +# a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn) +# + z^2 / 2 * Av * f(I^0.5) +# + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4 +# Volumina at I = 0 are obtained using supcrt92 formulas (Johnson et al., 1992, CG 18, 899). +# 41.84 transforms cal/bar/mol into cm3/mol. +# pb is pressure in bar. +# W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation, +# W is fitted on measured solution densities. +# z is charge of the solute species. +# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic). +# a0 is the ion-size parameter in the extended Debye-Hückel equation: +# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), +# a0 = -gamma x for cations, = 0 for anions. +# For details, consult ref. 1. +# ============================================================================================= +# The viscosity is calculated with a (modified) Jones-Dole equation: +# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i) +# Parameters are for calculating the B and D terms: +# -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0 +# # b0 b1 b2 d1 d2 d3 tan +# z_i is absolute charge number, m_i is molality of i +# B_i = b0 + b1 exp(-b2 * tc) +# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions +# D_i = d1 * exp(-d2 tc) +# n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 · m_i)^d3) / (2 + fI), fI is an ionic strength term. +# For details, consult ref. 4. +# +# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67. +# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725. +# ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113. +# ref. 4: Appelo and Parkhurst in prep., for details see subroutine viscosity in transport.cpp +# +# ============================================================================================= +# It remains the responsibility of the user to check the calculated results, for example with +# measured solubilities as a function of (P, T). From c61c35ecee8e481b6f17e989d9242b762d691813 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Tue, 11 Mar 2025 17:12:09 -0600 Subject: [PATCH 56/57] Tony changes to basicsubs, updated viscosity for Sr, NH4, and tidied databases. --- Amm.dat | 24 +- Tipping_Hurley.dat | 132 +- iso.dat | 78 +- llnl.dat | 11074 ++++++++++----------- minteq.dat | 244 +- minteq.v4.dat | 22380 +++++++++++++++++++++---------------------- phreeqc.dat | 28 +- phreeqc_rates.dat | 18 +- pitzer.dat | 20 +- sit.dat | 269 +- wateq4f.dat | 249 +- 11 files changed, 17257 insertions(+), 17259 deletions(-) diff --git a/Amm.dat b/Amm.dat index c095a395..efdcd529 100644 --- a/Amm.dat +++ b/Amm.dat @@ -76,7 +76,7 @@ H+ = H+ # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT. e- = e- H2O = H2O - -dw 2.299e-9 -254 + -dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740. # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence Li+ = Li+ -gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2 @@ -107,9 +107,9 @@ Ca+2 = Ca+2 -dw 0.792e-9 34 5.411 0 1.046 Sr+2 = Sr+2 -gamma 5.26 0.121 - -Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97 - -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 - -dw 0.794e-9 149 0.805 1.961 1e-9 0.7876 + -Vm -5.6e-2 -10.15 9.90 -2.36 0.807 5.26 2.72 -82.7 -1.37e-2 0.956 + -viscosity 0.493 -0.255 2.3e-3 4.2e-3 -3.8e-3 1.762 + -dw 0.794e-9 18 0.681 2.069 0.965 0.271 Ba+2 = Ba+2 -gamma 5 0 -gamma 4 0.153 # Barite solubility @@ -155,7 +155,7 @@ NO3- = NO3- AmmH+ = AmmH+ -gamma 2.5 0 -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 - -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 + -viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898 -dw 1.98e-9 203 1.47 2.644 6.81e-2 H3BO3 = H3BO3 -Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt @@ -170,7 +170,7 @@ F- = F- -viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586 -dw 1.46e-9 -36 4.352 Br- = Br- - -gamma 3 0 + -gamma 3 0.045 -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 -viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859 -dw 2.09e-9 208 3.5 0 0.5737 @@ -312,14 +312,14 @@ AmmH+ = Amm + H+ -delta_h 12.48 kcal -analytic 0.6322 -0.001225 -2835.76 -Vm 6.69 2.8 3.58 -2.88 1.43 - -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 + -viscosity 0 -2.24e-2 0.101 8.66e-3 2.86e-2 -0.143 -0.769 -dw 2.28e-9 AmmH+ + SO4-2 = AmmHSO4- #NH4+ + SO4-2 = NH4SO4- - -gamma 2.08 -0.0416 - -log_k 1.211; -delta_h 8.56 kJ + -gamma 2.10 -0.0419 + -log_k 1.212; -delta_h 8.61 kJ -Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172 - -viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627 + -viscosity 0 0.121 -8e-3 0.177 -8e-3 0.512 0.629 -dw 0.9e-9 100 2.1 2 0 H3BO3 = H2BO3- + H+ -log_k -9.24 @@ -372,7 +372,7 @@ Ca+2 + CO3-2 + H+ = CaHCO3+ -log_k 10.91; -delta_h 4.38 kcal -analytic -6.009 3.377e-2 2044 -gamma 6 0 - -Vm 30.19 .01 5.75 -2.78 .308 5.4 + -Vm 3.19 .01 5.75 -2.78 .308 5.4 -dw 5.06e-10 Ca+2 + SO4-2 = CaSO4 -log_k 2.25 @@ -1944,7 +1944,7 @@ END # a0 is the ion-size parameter in the extended Debye-Hckel equation: # f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), # a0 = -gamma x for cations, = 0 for anions. -# For details, consult ref. 1. +# For details, consult ref. 1 and subroutine calc_vm(tc, pa) in prep.cpp. # ============================================================================================= # The viscosity is calculated with a (modified) Jones-Dole equation: # viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i) diff --git a/Tipping_Hurley.dat b/Tipping_Hurley.dat index ea61af2b..80d2f3cb 100644 --- a/Tipping_Hurley.dat +++ b/Tipping_Hurley.dat @@ -6,72 +6,72 @@ SOLUTION_MASTER_SPECIES -Ag Ag+ 0 107.868 107.868 -Al Al+3 0 26.9815 26.9815 -Alkalinity CO3-2 1 50.05 50.05 -As H3AsO4 -1 74.9216 74.9216 -As(+3) H3AsO3 0 74.9216 74.9216 -As(+5) H3AsO4 -1 74.9216 -B H3BO3 0 10.81 10.81 -Ba Ba+2 0 137.34 137.34 -Br Br- 0 79.904 79.904 -C CO3-2 2 61.0173 12.0111 -C(+4) CO3-2 2 61.0173 -C(-4) CH4 0 16.042 -Ca Ca+2 0 40.08 40.08 -Cd Cd+2 0 112.4 112.4 -Cl Cl- 0 35.453 35.453 -Cs Cs+ 0 132.905 132.905 -Cu Cu+2 0 63.546 63.546 -Cu(+1) Cu+1 0 63.546 -Cu(+2) Cu+2 0 63.546 -E e- 1 0 0 -F F- 0 18.9984 18.9984 -Fe Fe+2 0 55.847 55.847 -Fe(+2) Fe+2 0 55.847 -Fe(+3) Fe+3 -2 55.847 -Fulvate Fulvate-2 0 650 650 -H H+ -1 1.008 1.008 -H(0) H2 0 1.008 -H(1) H+ -1 1.008 -Humate Humate-2 0 2000 2000 -I I- 0 126.9044 126.9044 -K K+ 0 39.102 39.102 -Li Li+ 0 6.939 6.939 -Mg Mg+2 0 24.312 24.312 -Mn Mn+2 0 54.938 54.938 -Mn(2) Mn+2 0 54.938 -Mn(3) Mn+3 0 54.938 -Mn(6) MnO4-2 0 54.938 -Mn(7) MnO4- 0 54.938 -N NO3- 0 14.0067 14.0067 -N(-3) NH4+ 0 14.0067 -N(0) N2 0 14.0067 -N(+3) NO2- 0 14.0067 -N(+5) NO3- 0 14.0067 -Na Na+ 0 22.9898 22.9898 -Ni Ni+2 0 58.71 58.71 -O H2O 0 16 16 -O(-2) H2O 0 18.016 -O(0) O2 0 16 -P PO4-3 2 30.9738 30.9738 -Pb Pb+2 0 207.19 207.19 -Rb Rb+ 0 85.47 85.47 -S SO4-2 0 96.0616 32.064 -S(-2) H2S 0 32.064 -S(6) SO4-2 0 96.0616 -Se SeO4-2 0 78.96 78.96 -Se(-2) HSe- 0 78.96 -Se(4) SeO3-2 0 78.96 -Se(6) SeO4-2 0 78.96 -Si H4SiO4 0 60.0843 28.0843 -Sr Sr+2 0 87.62 87.62 -Zn Zn+2 0 65.37 65.37 -U UO2+2 0 238.029 238.029 -U(3) U+3 0 238.029 238.029 -U(4) U+4 0 238.029 238.029 -U(5) UO2+ 0 238.029 238.029 -U(6) UO2+2 0 238.029 238.029 +Ag Ag+ 0.0 107.868 107.868 +Al Al+3 0.0 26.9815 26.9815 +Alkalinity CO3-2 1.0 50.05 50.05 +As H3AsO4 -1.0 74.9216 74.9216 +As(+3) H3AsO3 0.0 74.9216 74.9216 +As(+5) H3AsO4 -1.0 74.9216 +B H3BO3 0.0 10.81 10.81 +Ba Ba+2 0.0 137.34 137.34 +Br Br- 0.0 79.904 79.904 +C CO3-2 2.0 61.0173 12.0111 +C(+4) CO3-2 2.0 61.0173 +C(-4) CH4 0.0 16.042 +Ca Ca+2 0.0 40.08 40.08 +Cd Cd+2 0.0 112.4 112.4 +Cl Cl- 0.0 35.453 35.453 +Cs Cs+ 0.0 132.905 132.905 +Cu Cu+2 0.0 63.546 63.546 +Cu(+1) Cu+1 0.0 63.546 +Cu(+2) Cu+2 0.0 63.546 +E e- 0.0 0.0 0.0 +F F- 0.0 18.9984 18.9984 +Fe Fe+2 0.0 55.847 55.847 +Fe(+2) Fe+2 0.0 55.847 +Fe(+3) Fe+3 -2.0 55.847 +Fulvate Fulvate-2 0.0 650. 650. +H H+ -1. 1.008 1.008 +H(0) H2 0.0 1.008 +H(1) H+ -1. 1.008 +Humate Humate-2 0.0 2000. 2000. +I I- 0.0 126.9044 126.9044 +K K+ 0.0 39.102 39.102 +Li Li+ 0.0 6.939 6.939 +Mg Mg+2 0.0 24.312 24.312 +Mn Mn+2 0.0 54.938 54.938 +Mn(2) Mn+2 0.0 54.938 +Mn(3) Mn+3 0.0 54.938 +Mn(6) MnO4-2 0.0 54.938 +Mn(7) MnO4- 0.0 54.938 +N NO3- 0.0 14.0067 14.0067 +N(-3) NH4+ 0.0 14.0067 +N(0) N2 0.0 14.0067 +N(+3) NO2- 0.0 14.0067 +N(+5) NO3- 0.0 14.0067 +Na Na+ 0.0 22.9898 22.9898 +Ni Ni+2 0.0 58.71 58.71 +O H2O 0.0 16.00 16.00 +O(-2) H2O 0.0 18.016 +O(0) O2 0.0 16.00 +P PO4-3 2.0 30.9738 30.9738 +Pb Pb+2 0.0 207.19 207.19 +Rb Rb+ 0.0 85.47 85.47 +S SO4-2 0.0 96.0616 32.064 +S(-2) H2S 0.0 32.064 +S(6) SO4-2 0.0 96.0616 +Se SeO4-2 0.0 78.96 78.96 +Se(-2) HSe- 0.0 78.96 +Se(4) SeO3-2 0.0 78.96 +Se(6) SeO4-2 0.0 78.96 +Si H4SiO4 0.0 60.0843 28.0843 +Sr Sr+2 0.0 87.62 87.62 +Zn Zn+2 0.0 65.37 65.37 +U UO2+2 0.0 238.0290 238.0290 +U(3) U+3 0.0 238.0290 238.0290 +U(4) U+4 0.0 238.0290 238.0290 +U(5) UO2+ 0.0 238.0290 238.0290 +U(6) UO2+2 0.0 238.0290 238.0290 SOLUTION_SPECIES diff --git a/iso.dat b/iso.dat index c922df33..8ab59d2f 100644 --- a/iso.dat +++ b/iso.dat @@ -3,38 +3,38 @@ # c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "iso.dat" SOLUTION_MASTER_SPECIES -E e- 1 0 0 -H H3O+ -1 H 1.008 -H(0) H2 0 H -H(1) H3O+ -1 H -O H2O 0 O 16 -O(0) O2 0 O -O(-2) H2O 0 O -Ca Ca+2 0 Ca 40.08 -Mg Mg+2 0 Mg 24.312 -Na Na+ 0 Na 22.9898 -K K+ 0 K 39.102 -Fe Fe+2 0 Fe 55.847 -Fe(+2) Fe+2 0 Fe -Fe(+3) Fe+3 -2 Fe -Al Al+3 0 Al 26.9815 -Si H4SiO4 0 SiO2 28.0843 -Cl Cl- 0 Cl 35.453 -C CO2 0 HCO3 12.0111 -C(4) CO2 0 HCO3 -C(-4) CH4 0 CH4 -S SO4-2 0 S 31.972 -S(6) SO4-2 0 SO4 -S(-2) HS- 1 S -N NO3- 0 N 14.0067 -N(+5) NO3- 0 N -N(+3) NO2- 0 N -N(0) N2 0 N -N(-3) NH4+ 0 N -P PO4-3 2 P 30.9738 -F F- 0 F 18.9984 -Br Br- 0 Br 79.904 -Alkalinity CO2 0 50.05 50.05 +E e- 1 0 0 +H H3O+ -1 H 1.008 +H(0) H2 0 H +H(1) H3O+ -1 H +O H2O 0 O 16 +O(0) O2 0 O +O(-2) H2O 0 O +Ca Ca+2 0 Ca 40.08 +Mg Mg+2 0 Mg 24.312 +Na Na+ 0 Na 22.9898 +K K+ 0 K 39.102 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe +Fe(+3) Fe+3 -2 Fe +Al Al+3 0 Al 26.9815 +Si H4SiO4 0 SiO2 28.0843 +Cl Cl- 0 Cl 35.453 +C CO2 0 HCO3 12.0111 +C(4) CO2 0 HCO3 +C(-4) CH4 0 CH4 +S SO4-2 0 S 31.972 +S(6) SO4-2 0 SO4 +S(-2) HS- 1 S +N NO3- 0 N 14.0067 +N(+5) NO3- 0 N +N(+3) NO2- 0 N +N(0) N2 0 N +N(-3) NH4+ 0 N +P PO4-3 2 P 30.9738 +F F- 0 F 18.9984 +Br Br- 0 Br 79.904 +Alkalinity CO2 0 50.05 50.05 SOLUTION_SPECIES H3O+ = H3O+ @@ -639,11 +639,11 @@ CO2(g) O2(g) O2 = O2 -# log_k -2.960 -# delta_h -1.844 kcal - # log K from llnl.dat Dec 8, 2010 - log_k -2.8983 - -analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5 +# log_k -2.960 +# delta_h -1.844 kcal + # log K from llnl.dat Dec 8, 2010 + log_k -2.8983 + -analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5 H2(g) H2 = H2 @@ -1122,8 +1122,8 @@ ISOTOPE_ALPHAS # N2(aq) Alpha_15N_N2(aq)/NO3- Log_alpha_15N_N2(aq)/NO3- # NH3(aq) - Alpha_D_NH3(aq)/H2O(l) Log_alpha_D_NH3(aq)/H2O(l) - Alpha_T_NH3(aq)/H2O(l) Log_alpha_T_NH3(aq)/H2O(l) + Alpha_D_NH3(aq)/H2O(l) Log_alpha_D_NH3(aq)/H2O(l) + Alpha_T_NH3(aq)/H2O(l) Log_alpha_T_NH3(aq)/H2O(l) Alpha_15N_NH3(aq)/NO3- Log_alpha_15N_NH3(aq)/NO3- # NH4+ Alpha_D_NH4+/H2O(l) Log_alpha_D_NH4+/H2O(l) diff --git a/llnl.dat b/llnl.dat index 64b2c231..37725f06 100644 --- a/llnl.dat +++ b/llnl.dat @@ -44,684 +44,684 @@ NAMED_EXPRESSIONS # formation of O2 from H2O # 2H2O = O2 + 4H+ + 4e- # - Log_K_O2 - log_k -85.9951 - -delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2 -# Enthalpy of formation: -2.9 kcal/mol - -analytic 38.0229 7.99407E-3 -2.7655e+4 -1.4506e+1 199838.45 -# Range: 0-300 + Log_K_O2 + log_k -85.9951 + -delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2 +# Enthalpy of formation: -2.9 kcal/mol + -analytic 38.0229 7.99407E-3 -2.7655e+4 -1.4506e+1 199838.45 +# Range: 0-300 SOLUTION_MASTER_SPECIES -#element species alk gfw_formula element_gfw +#element species alk gfw_formula element_gfw -Acetate HAcetate 0 Acetate 59 -Ag Ag+ 0 Ag 107.8682 -Ag(1) Ag+ 0 Ag -Ag(2) Ag+2 0 Ag -Al Al+3 0 Al 26.9815 -Alkalinity HCO3- 1 Ca0.5(CO3)0.5 50.05 -Am Am+3 0 Am 243 -Am(+2) Am+2 0 Am -Am(+3) Am+3 0 Am -Am(+4) Am+4 0 Am -Am(+5) AmO2+ 0 Am -Am(+6) AmO2+2 0 Am -Ar Ar 0 Ar 39.948 -As H2AsO4- 0 As 74.9216 -As(-3) AsH3 0 As -As(+3) H2AsO3- 0 As -As(+5) H2AsO4- 0 As -Au Au+ 0 Au 196.9665 -Au(+1) Au+ 0 Au -Au(+3) Au+3 0 Au -#B H3BO3 0.0 B 10.811 -B B(OH)3 0 B 10.811 -B(3) B(OH)3 0 B -B(-5) BH4- 0 B -Ba Ba+2 0 Ba 137.327 -Be Be+2 0 Be 9.0122 -Br Br- 0 Br 79.904 -Br(-03) Br3- 0 Br -Br(-1) Br- 0 Br -Br(0) Br2 0 Br -Br(1) BrO- 0 Br -Br(5) BrO3- 0 Br -Br(7) BrO4- 0 Br -C(-4) CH4 0 CH4 -C(-3) C2H6 0 C2H6 -C(-2) C2H4 0 C2H4 -C HCO3- 1 HCO3 12.011 -C(+2) CO 0 C -C(+4) HCO3- 1 HCO3 -Ca Ca+2 0 Ca 40.078 -Cyanide Cyanide- 1 CN 26 -Cd Cd+2 0 Cd 112.411 -Ce Ce+3 0 Ce 140.115 -Ce(+2) Ce+2 0 Ce -Ce(+3) Ce+3 0 Ce -Ce(+4) Ce+4 0 Ce -Cl Cl- 0 Cl 35.4527 -Cl(-1) Cl- 0 Cl -Cl(1) ClO- 0 Cl -Cl(3) ClO2- 0 Cl -Cl(5) ClO3- 0 Cl -Cl(7) ClO4- 0 Cl -Co Co+2 0 Co 58.9332 -Co(+2) Co+2 0 Co -Co(+3) Co+3 0 Co -Cr CrO4-2 0 CrO4-2 51.9961 -Cr(+2) Cr+2 0 Cr -Cr(+3) Cr+3 0 Cr -Cr(+5) CrO4-3 0 Cr -Cr(+6) CrO4-2 0 Cr -Cs Cs+ 0 Cs 132.9054 -Cu Cu+2 0 Cu 63.546 -Cu(+1) Cu+1 0 Cu -Cu(+2) Cu+2 0 Cu -Dy Dy+3 0 Dy 162.5 -Dy(+2) Dy+2 0 Dy -Dy(+3) Dy+3 0 Dy -E e- 1 0 0 -Er Er+3 0 Er 167.26 -Er(+2) Er+2 0 Er -Er(+3) Er+3 0 Er -Ethylene Ethylene 0 Ethylene 28.0536 -Eu Eu+3 0 Eu 151.965 -Eu(+2) Eu+2 0 Eu -Eu(+3) Eu+3 0 Eu -F F- 0 F 18.9984 -Fe Fe+2 0 Fe 55.847 -Fe(+2) Fe+2 0 Fe -Fe(+3) Fe+3 -2 Fe -Ga Ga+3 0 Ga 69.723 -Gd Gd+3 0 Gd 157.25 -Gd(+2) Gd+2 0 Gd -Gd(+3) Gd+3 0 Gd -H H+ -1 H 1.0079 -H(0) H2 0 H -H(+1) H+ -1 0 -He He 0 He 4.0026 -He(0) He 0 He -Hf Hf+4 0 Hf 178.49 -Hg Hg+2 0 Hg 200.59 -Hg(+1) Hg2+2 0 Hg -Hg(+2) Hg+2 0 Hg -Ho Ho+3 0 Ho 164.9303 -Ho(+2) Ho+2 0 Ho -Ho(+3) Ho+3 0 Ho -I I- 0 I 126.9045 -I(-03) I3- 0 I -I(-1) I- 0 I -I(+1) IO- 0 I -I(+5) IO3- 0 I -I(+7) IO4- 0 I -In In+3 0 In 114.82 -K K+ 0 K 39.0983 -Kr Kr 0 Kr 83.8 -Kr(0) Kr 0 Kr -La La+3 0 La 138.9055 -La(2) La+2 0 La -La(3) La+3 0 La -Li Li+ 0 Li 6.941 -Lu Lu+3 0 Lu 174.967 -Mg Mg+2 0 Mg 24.305 -Mn Mn+2 0 Mn 54.938 -Mn(+2) Mn+2 0 Mn -Mn(+3) Mn+3 0 Mn -Mn(+6) MnO4-2 0 Mn -Mn(+7) MnO4- 0 Mn -Mo MoO4-2 0 Mo 95.94 -N NH3 1 N 14.0067 -N(-3) NH3 1 N -N(-03) N3- 0 N -N(0) N2 0 N -N(+3) NO2- 0 N -N(+5) NO3- 0 N -Na Na+ 0 Na 22.9898 -Nd Nd+3 0 Nd 144.24 -Nd(+2) Nd+2 0 Nd -Nd(+3) Nd+3 0 Nd -Ne Ne 0 Ne 20.1797 -#Ne(0) Ne 0.0 Ne -Ni Ni+2 0 Ni 58.69 -Np Np+4 0 Np 237.048 -Np(+3) Np+3 0 Np -Np(+4) Np+4 0 Np -Np(+5) NpO2+ 0 Np -Np(+6) NpO2+2 0 Np -O H2O 0 O 15.994 -O(-2) H2O 0 0 -O(0) O2 0 O -O_phthalate O_phthalate-2 0 1 1 -P HPO4-2 2 P 30.9738 -P(-3) PH4+ 0 P -P(5) HPO4-2 2 P -Pb Pb+2 0 Pb 207.2 -Pb(+2) Pb+2 0 Pb -Pb(+4) Pb+4 0 Pb -Pd Pd+2 0 Pd 106.42 -Pm Pm+3 0 Pm 147 -Pm(+2) Pm+2 0 Pm -Pm(+3) Pm+3 0 Pm -Pr Pr+3 0 Pr 140.9076 -Pr(+2) Pr+2 0 Pr -Pr(+3) Pr+3 0 Pr -Pu Pu+4 0 Pu 244 -Pu(+3) Pu+3 0 Pu -Pu(+4) Pu+4 0 Pu -Pu(+5) PuO2+ 0 Pu -Pu(+6) PuO2+2 0 Pu -Ra Ra+2 0 Ra 226.025 -Rb Rb+ 0 Rb 85.4678 -Re ReO4- 0 Re 186.207 -Rn Rn 0 Rn 222 -Ru RuO4-2 0 Ru 101.07 -Ru(+2) Ru+2 0 Ru -Ru(+3) Ru+3 0 Ru -Ru(+4) Ru(OH)2+2 0 Ru -Ru(+6) RuO4-2 0 Ru -Ru(+7) RuO4- 0 Ru -Ru(+8) RuO4 0 Ru -S SO4-2 0 SO4 32.066 -S(-2) HS- 1 S -S(+2) S2O3-2 0 S -S(+3) S2O4-2 0 S -S(+4) SO3-2 0 S -S(+5) S2O5-2 0 S -S(+6) SO4-2 0 SO4 -S(+7) S2O8-2 0 S -S(+8) HSO5- 0 S -Sb Sb(OH)3 0 Sb 121.75 -Sc Sc+3 0 Sc 44.9559 -Se SeO3-2 0 Se 78.96 -Se(-2) HSe- 0 Se -Se(+4) SeO3-2 0 Se -Se(+6) SeO4-2 0 Se -Si SiO2 0 SiO2 28.0855 -Sm Sm+3 0 Sm 150.36 -Sm(+2) Sm+2 0 Sm -Sm(+3) Sm+3 0 Sm -Sn Sn+2 0 Sn 118.71 -Sn(+2) Sn+2 0 Sn -Sn(+4) Sn+4 0 Sn -Sr Sr+2 0 Sr 87.62 -Tb Tb+3 0 Tb 158.9253 -Tb(+2) Tb+2 0 Tb -Tb(+3) Tb+3 0 Tb -Tc TcO4- 0 Tc 98 -Tc(+3) Tc+3 0 Tc -Tc(+4) TcO+2 0 Tc -Tc(+5) TcO4-3 0 Tc -Tc(+6) TcO4-2 0 Tc -Tc(+7) TcO4- 0 Tc -Thiocyanate Thiocyanate- 0 SCN 58 -Th Th+4 0 Th 232.0381 -Ti Ti(OH)4 0 Ti 47.88 -Tl Tl+ 0 Tl 204.3833 -Tl(+1) Tl+ 0 Tl -Tl(+3) Tl+3 0 Tl -Tm Tm+3 0 Tm 168.9342 -Tm(+2) Tm+2 0 Tm -Tm(+3) Tm+3 0 Tm -U UO2+2 0 U 238.0289 -U(+3) U+3 0 U -U(+4) U+4 0 U -U(+5) UO2+ 0 U -U(+6) UO2+2 0 U -V VO+2 0 V 50.9415 -V(+3) V+3 0 V -V(+4) VO+2 0 V -V(+5) VO2+ 0 V -W WO4-2 0 W 183.85 -Xe Xe 0 Xe 131.29 -Xe(0) Xe 0 Xe -Y Y+3 0 Y 88.9059 -Yb Yb+3 0 Yb 173.04 -Yb(+2) Yb+2 0 Yb -Yb(+3) Yb+3 0 Yb -Zn Zn+2 0 Zn 65.39 -Zr Zr(OH)2+2 0 Zr 91.224 +Acetate HAcetate 0 Acetate 59 +Ag Ag+ 0 Ag 107.8682 +Ag(1) Ag+ 0 Ag +Ag(2) Ag+2 0 Ag +Al Al+3 0 Al 26.9815 +Alkalinity HCO3- 1 Ca0.5(CO3)0.5 50.05 +Am Am+3 0 Am 243 +Am(+2) Am+2 0 Am +Am(+3) Am+3 0 Am +Am(+4) Am+4 0 Am +Am(+5) AmO2+ 0 Am +Am(+6) AmO2+2 0 Am +Ar Ar 0 Ar 39.948 +As H2AsO4- 0 As 74.9216 +As(-3) AsH3 0 As +As(+3) H2AsO3- 0 As +As(+5) H2AsO4- 0 As +Au Au+ 0 Au 196.9665 +Au(+1) Au+ 0 Au +Au(+3) Au+3 0 Au +#B H3BO3 0.0 B 10.811 +B B(OH)3 0 B 10.811 +B(3) B(OH)3 0 B +B(-5) BH4- 0 B +Ba Ba+2 0 Ba 137.327 +Be Be+2 0 Be 9.0122 +Br Br- 0 Br 79.904 +Br(-03) Br3- 0 Br +Br(-1) Br- 0 Br +Br(0) Br2 0 Br +Br(1) BrO- 0 Br +Br(5) BrO3- 0 Br +Br(7) BrO4- 0 Br +C(-4) CH4 0 CH4 +C(-3) C2H6 0 C2H6 +C(-2) C2H4 0 C2H4 +C HCO3- 1 HCO3 12.011 +C(+2) CO 0 C +C(+4) HCO3- 1 HCO3 +Ca Ca+2 0 Ca 40.078 +Cyanide Cyanide- 1 CN 26 +Cd Cd+2 0 Cd 112.411 +Ce Ce+3 0 Ce 140.115 +Ce(+2) Ce+2 0 Ce +Ce(+3) Ce+3 0 Ce +Ce(+4) Ce+4 0 Ce +Cl Cl- 0 Cl 35.4527 +Cl(-1) Cl- 0 Cl +Cl(1) ClO- 0 Cl +Cl(3) ClO2- 0 Cl +Cl(5) ClO3- 0 Cl +Cl(7) ClO4- 0 Cl +Co Co+2 0 Co 58.9332 +Co(+2) Co+2 0 Co +Co(+3) Co+3 0 Co +Cr CrO4-2 0 CrO4-2 51.9961 +Cr(+2) Cr+2 0 Cr +Cr(+3) Cr+3 0 Cr +Cr(+5) CrO4-3 0 Cr +Cr(+6) CrO4-2 0 Cr +Cs Cs+ 0 Cs 132.9054 +Cu Cu+2 0 Cu 63.546 +Cu(+1) Cu+1 0 Cu +Cu(+2) Cu+2 0 Cu +Dy Dy+3 0 Dy 162.5 +Dy(+2) Dy+2 0 Dy +Dy(+3) Dy+3 0 Dy +E e- 1 0 0 +Er Er+3 0 Er 167.26 +Er(+2) Er+2 0 Er +Er(+3) Er+3 0 Er +Ethylene Ethylene 0 Ethylene 28.0536 +Eu Eu+3 0 Eu 151.965 +Eu(+2) Eu+2 0 Eu +Eu(+3) Eu+3 0 Eu +F F- 0 F 18.9984 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe +Fe(+3) Fe+3 -2 Fe +Ga Ga+3 0 Ga 69.723 +Gd Gd+3 0 Gd 157.25 +Gd(+2) Gd+2 0 Gd +Gd(+3) Gd+3 0 Gd +H H+ -1 H 1.0079 +H(0) H2 0 H +H(+1) H+ -1 0 +He He 0 He 4.0026 +He(0) He 0 He +Hf Hf+4 0 Hf 178.49 +Hg Hg+2 0 Hg 200.59 +Hg(+1) Hg2+2 0 Hg +Hg(+2) Hg+2 0 Hg +Ho Ho+3 0 Ho 164.9303 +Ho(+2) Ho+2 0 Ho +Ho(+3) Ho+3 0 Ho +I I- 0 I 126.9045 +I(-03) I3- 0 I +I(-1) I- 0 I +I(+1) IO- 0 I +I(+5) IO3- 0 I +I(+7) IO4- 0 I +In In+3 0 In 114.82 +K K+ 0 K 39.0983 +Kr Kr 0 Kr 83.8 +Kr(0) Kr 0 Kr +La La+3 0 La 138.9055 +La(2) La+2 0 La +La(3) La+3 0 La +Li Li+ 0 Li 6.941 +Lu Lu+3 0 Lu 174.967 +Mg Mg+2 0 Mg 24.305 +Mn Mn+2 0 Mn 54.938 +Mn(+2) Mn+2 0 Mn +Mn(+3) Mn+3 0 Mn +Mn(+6) MnO4-2 0 Mn +Mn(+7) MnO4- 0 Mn +Mo MoO4-2 0 Mo 95.94 +N NH3 1 N 14.0067 +N(-3) NH3 1 N +N(-03) N3- 0 N +N(0) N2 0 N +N(+3) NO2- 0 N +N(+5) NO3- 0 N +Na Na+ 0 Na 22.9898 +Nd Nd+3 0 Nd 144.24 +Nd(+2) Nd+2 0 Nd +Nd(+3) Nd+3 0 Nd +Ne Ne 0 Ne 20.1797 +#Ne(0) Ne 0.0 Ne +Ni Ni+2 0 Ni 58.69 +Np Np+4 0 Np 237.048 +Np(+3) Np+3 0 Np +Np(+4) Np+4 0 Np +Np(+5) NpO2+ 0 Np +Np(+6) NpO2+2 0 Np +O H2O 0 O 15.994 +O(-2) H2O 0 0 +O(0) O2 0 O +O_phthalate O_phthalate-2 0 1 1 +P HPO4-2 2 P 30.9738 +P(-3) PH4+ 0 P +P(5) HPO4-2 2 P +Pb Pb+2 0 Pb 207.2 +Pb(+2) Pb+2 0 Pb +Pb(+4) Pb+4 0 Pb +Pd Pd+2 0 Pd 106.42 +Pm Pm+3 0 Pm 147 +Pm(+2) Pm+2 0 Pm +Pm(+3) Pm+3 0 Pm +Pr Pr+3 0 Pr 140.9076 +Pr(+2) Pr+2 0 Pr +Pr(+3) Pr+3 0 Pr +Pu Pu+4 0 Pu 244 +Pu(+3) Pu+3 0 Pu +Pu(+4) Pu+4 0 Pu +Pu(+5) PuO2+ 0 Pu +Pu(+6) PuO2+2 0 Pu +Ra Ra+2 0 Ra 226.025 +Rb Rb+ 0 Rb 85.4678 +Re ReO4- 0 Re 186.207 +Rn Rn 0 Rn 222 +Ru RuO4-2 0 Ru 101.07 +Ru(+2) Ru+2 0 Ru +Ru(+3) Ru+3 0 Ru +Ru(+4) Ru(OH)2+2 0 Ru +Ru(+6) RuO4-2 0 Ru +Ru(+7) RuO4- 0 Ru +Ru(+8) RuO4 0 Ru +S SO4-2 0 SO4 32.066 +S(-2) HS- 1 S +S(+2) S2O3-2 0 S +S(+3) S2O4-2 0 S +S(+4) SO3-2 0 S +S(+5) S2O5-2 0 S +S(+6) SO4-2 0 SO4 +S(+7) S2O8-2 0 S +S(+8) HSO5- 0 S +Sb Sb(OH)3 0 Sb 121.75 +Sc Sc+3 0 Sc 44.9559 +Se SeO3-2 0 Se 78.96 +Se(-2) HSe- 0 Se +Se(+4) SeO3-2 0 Se +Se(+6) SeO4-2 0 Se +Si SiO2 0 SiO2 28.0855 +Sm Sm+3 0 Sm 150.36 +Sm(+2) Sm+2 0 Sm +Sm(+3) Sm+3 0 Sm +Sn Sn+2 0 Sn 118.71 +Sn(+2) Sn+2 0 Sn +Sn(+4) Sn+4 0 Sn +Sr Sr+2 0 Sr 87.62 +Tb Tb+3 0 Tb 158.9253 +Tb(+2) Tb+2 0 Tb +Tb(+3) Tb+3 0 Tb +Tc TcO4- 0 Tc 98 +Tc(+3) Tc+3 0 Tc +Tc(+4) TcO+2 0 Tc +Tc(+5) TcO4-3 0 Tc +Tc(+6) TcO4-2 0 Tc +Tc(+7) TcO4- 0 Tc +Thiocyanate Thiocyanate- 0 SCN 58 +Th Th+4 0 Th 232.0381 +Ti Ti(OH)4 0 Ti 47.88 +Tl Tl+ 0 Tl 204.3833 +Tl(+1) Tl+ 0 Tl +Tl(+3) Tl+3 0 Tl +Tm Tm+3 0 Tm 168.9342 +Tm(+2) Tm+2 0 Tm +Tm(+3) Tm+3 0 Tm +U UO2+2 0 U 238.0289 +U(+3) U+3 0 U +U(+4) U+4 0 U +U(+5) UO2+ 0 U +U(+6) UO2+2 0 U +V VO+2 0 V 50.9415 +V(+3) V+3 0 V +V(+4) VO+2 0 V +V(+5) VO2+ 0 V +W WO4-2 0 W 183.85 +Xe Xe 0 Xe 131.29 +Xe(0) Xe 0 Xe +Y Y+3 0 Y 88.9059 +Yb Yb+3 0 Yb 173.04 +Yb(+2) Yb+2 0 Yb +Yb(+3) Yb+3 0 Yb +Zn Zn+2 0 Zn 65.39 +Zr Zr(OH)2+2 0 Zr 91.224 SOLUTION_SPECIES HAcetate = HAcetate - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction HAcetate -# Enthalpy of formation: -116.1 kcal/mol + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction HAcetate +# Enthalpy of formation: -116.1 kcal/mol Ag+ = Ag+ - -llnl_gamma 2.5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ag+ -# Enthalpy of formation: 25.275 kcal/mol + -llnl_gamma 2.5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ag+ +# Enthalpy of formation: 25.275 kcal/mol Al+3 = Al+3 - -llnl_gamma 9 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Al+3 -# Enthalpy of formation: -128.681 kcal/mol + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Al+3 +# Enthalpy of formation: -128.681 kcal/mol Am+3 = Am+3 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Am+3 -# Enthalpy of formation: -616.7 kJ/mol + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Am+3 +# Enthalpy of formation: -616.7 kJ/mol Ar = Ar - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ar -# Enthalpy of formation: -2.87 kcal/mol + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ar +# Enthalpy of formation: -2.87 kcal/mol Au+ = Au+ - -llnl_gamma 4 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Au+ -# Enthalpy of formation: 47.58 kcal/mol + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Au+ +# Enthalpy of formation: 47.58 kcal/mol B(OH)3 = B(OH)3 - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction B(OH)3 -# Enthalpy of formation: -256.82 kcal/mol + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction B(OH)3 +# Enthalpy of formation: -256.82 kcal/mol Ba+2 = Ba+2 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ba+2 -# Enthalpy of formation: -128.5 kcal/mol + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ba+2 +# Enthalpy of formation: -128.5 kcal/mol Be+2 = Be+2 - -llnl_gamma 8 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Be+2 -# Enthalpy of formation: -91.5 kcal/mol + -llnl_gamma 8 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Be+2 +# Enthalpy of formation: -91.5 kcal/mol Br- = Br- - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Br- -# Enthalpy of formation: -29.04 kcal/mol + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Br- +# Enthalpy of formation: -29.04 kcal/mol Ca+2 = Ca+2 - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ca+2 -# Enthalpy of formation: -129.8 kcal/mol + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ca+2 +# Enthalpy of formation: -129.8 kcal/mol Cd+2 = Cd+2 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cd+2 -# Enthalpy of formation: -18.14 kcal/mol + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cd+2 +# Enthalpy of formation: -18.14 kcal/mol Ce+3 = Ce+3 - -llnl_gamma 9 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ce+3 -# Enthalpy of formation: -167.4 kcal/mol + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ce+3 +# Enthalpy of formation: -167.4 kcal/mol Cl- = Cl- - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cl- -# Enthalpy of formation: -39.933 kcal/mol + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cl- +# Enthalpy of formation: -39.933 kcal/mol Co+2 = Co+2 - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Co+2 -# Enthalpy of formation: -13.9 kcal/mol + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Co+2 +# Enthalpy of formation: -13.9 kcal/mol CrO4-2 = CrO4-2 - -llnl_gamma 4 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction CrO4-2 -# Enthalpy of formation: -210.6 kcal/mol + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction CrO4-2 +# Enthalpy of formation: -210.6 kcal/mol Cs+ = Cs+ - -llnl_gamma 2.5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cs+ -# Enthalpy of formation: -61.67 kcal/mol + -llnl_gamma 2.5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cs+ +# Enthalpy of formation: -61.67 kcal/mol Cu+2 = Cu+2 - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cu+2 -# Enthalpy of formation: 15.7 kcal/mol + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cu+2 +# Enthalpy of formation: 15.7 kcal/mol Dy+3 = Dy+3 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Dy+3 -# Enthalpy of formation: -166.5 kcal/mol + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Dy+3 +# Enthalpy of formation: -166.5 kcal/mol e- = e- - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction e- -# Enthalpy of formation: -0 kJ/mol + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction e- +# Enthalpy of formation: -0 kJ/mol Er+3 = Er+3 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Er+3 -# Enthalpy of formation: -168.5 kcal/mol + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Er+3 +# Enthalpy of formation: -168.5 kcal/mol Ethylene = Ethylene - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ethylene -# Enthalpy of formation: 8.57 kcal/mol + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ethylene +# Enthalpy of formation: 8.57 kcal/mol Eu+3 = Eu+3 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Eu+3 -# Enthalpy of formation: -144.7 kcal/mol + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Eu+3 +# Enthalpy of formation: -144.7 kcal/mol F- = F- - -llnl_gamma 3.5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction F- -# Enthalpy of formation: -80.15 kcal/mol + -llnl_gamma 3.5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction F- +# Enthalpy of formation: -80.15 kcal/mol Fe+2 = Fe+2 - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Fe+2 -# Enthalpy of formation: -22.05 kcal/mol + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Fe+2 +# Enthalpy of formation: -22.05 kcal/mol Ga+3 = Ga+3 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ga+3 -# Enthalpy of formation: -50.6 kcal/mol + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ga+3 +# Enthalpy of formation: -50.6 kcal/mol Gd+3 = Gd+3 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Gd+3 -# Enthalpy of formation: -164.2 kcal/mol + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Gd+3 +# Enthalpy of formation: -164.2 kcal/mol H+ = H+ - -llnl_gamma 9 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction H+ -# Enthalpy of formation: -0 kJ/mol + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction H+ +# Enthalpy of formation: -0 kJ/mol He = He - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction He -# Enthalpy of formation: -0.15 kcal/mol + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction He +# Enthalpy of formation: -0.15 kcal/mol H2AsO4- = H2AsO4- - -llnl_gamma 4 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction H2AsO4- -# Enthalpy of formation: -217.39 kcal/mol + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction H2AsO4- +# Enthalpy of formation: -217.39 kcal/mol HCO3- = HCO3- - -llnl_gamma 4 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction HCO3- -# Enthalpy of formation: -164.898 kcal/mol + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction HCO3- +# Enthalpy of formation: -164.898 kcal/mol HPO4-2 = HPO4-2 - -llnl_gamma 4 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction HPO4-2 -# Enthalpy of formation: -308.815 kcal/mol + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction HPO4-2 +# Enthalpy of formation: -308.815 kcal/mol Hf+4 = Hf+4 - log_k 0 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hf+4 -# Enthalpy of formation: -0 kcal/mol + log_k 0 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf+4 +# Enthalpy of formation: -0 kcal/mol Hg+2 = Hg+2 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Hg+2 -# Enthalpy of formation: 40.67 kcal/mol + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Hg+2 +# Enthalpy of formation: 40.67 kcal/mol Ho+3 = Ho+3 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ho+3 -# Enthalpy of formation: -169 kcal/mol + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ho+3 +# Enthalpy of formation: -169 kcal/mol I- = I- - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction I- -# Enthalpy of formation: -13.6 kcal/mol + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction I- +# Enthalpy of formation: -13.6 kcal/mol In+3 = In+3 - -llnl_gamma 9 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction In+3 -# Enthalpy of formation: -25 kcal/mol + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction In+3 +# Enthalpy of formation: -25 kcal/mol K+ = K+ - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction K+ -# Enthalpy of formation: -60.27 kcal/mol + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction K+ +# Enthalpy of formation: -60.27 kcal/mol Kr = Kr - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Kr -# Enthalpy of formation: -3.65 kcal/mol + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Kr +# Enthalpy of formation: -3.65 kcal/mol La+3 = La+3 - -llnl_gamma 9 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction La+3 -# Enthalpy of formation: -169.6 kcal/mol + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction La+3 +# Enthalpy of formation: -169.6 kcal/mol Li+ = Li+ - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Li+ -# Enthalpy of formation: -66.552 kcal/mol + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Li+ +# Enthalpy of formation: -66.552 kcal/mol Lu+3 = Lu+3 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Lu+3 -# Enthalpy of formation: -167.9 kcal/mol + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Lu+3 +# Enthalpy of formation: -167.9 kcal/mol Mg+2 = Mg+2 - -llnl_gamma 8 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Mg+2 -# Enthalpy of formation: -111.367 kcal/mol + -llnl_gamma 8 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Mg+2 +# Enthalpy of formation: -111.367 kcal/mol Mn+2 = Mn+2 - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Mn+2 -# Enthalpy of formation: -52.724 kcal/mol + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Mn+2 +# Enthalpy of formation: -52.724 kcal/mol MoO4-2 = MoO4-2 - -llnl_gamma 4.5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction MoO4-2 -# Enthalpy of formation: -238.5 kcal/mol + -llnl_gamma 4.5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction MoO4-2 +# Enthalpy of formation: -238.5 kcal/mol NH3 = NH3 - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction NH3 -# Enthalpy of formation: -19.44 kcal/mol + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction NH3 +# Enthalpy of formation: -19.44 kcal/mol Na+ = Na+ - -llnl_gamma 4 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Na+ -# Enthalpy of formation: -57.433 kcal/mol + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Na+ +# Enthalpy of formation: -57.433 kcal/mol Nd+3 = Nd+3 - -llnl_gamma 9 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Nd+3 -# Enthalpy of formation: -166.5 kcal/mol + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Nd+3 +# Enthalpy of formation: -166.5 kcal/mol Ne = Ne - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ne -# Enthalpy of formation: -0.87 kcal/mol + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ne +# Enthalpy of formation: -0.87 kcal/mol Ni+2 = Ni+2 - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ni+2 -# Enthalpy of formation: -12.9 kcal/mol + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ni+2 +# Enthalpy of formation: -12.9 kcal/mol Np+4 = Np+4 - -llnl_gamma 5.5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Np+4 -# Enthalpy of formation: -556.001 kJ/mol + -llnl_gamma 5.5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Np+4 +# Enthalpy of formation: -556.001 kJ/mol H2O = H2O - -llnl_gamma 3 + -llnl_gamma 3 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction H2O -# Enthalpy of formation: -68.317 kcal/mol + -delta_H 0 kJ/mol # Calculated enthalpy of reaction H2O +# Enthalpy of formation: -68.317 kcal/mol O_phthalate-2 = O_phthalate-2 - -llnl_gamma 4 - log_k 0 - -delta_H 0 # Not possible to calculate enthalpy of reaction O_phthalate-2 -# Enthalpy of formation: -0 kcal/mol + -llnl_gamma 4 + log_k 0 + -delta_H 0 # Not possible to calculate enthalpy of reaction O_phthalate-2 +# Enthalpy of formation: -0 kcal/mol Pb+2 = Pb+2 - -llnl_gamma 4.5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pb+2 -# Enthalpy of formation: 0.22 kcal/mol + -llnl_gamma 4.5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pb+2 +# Enthalpy of formation: 0.22 kcal/mol Pd+2 = Pd+2 - -llnl_gamma 4.5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pd+2 -# Enthalpy of formation: 42.08 kcal/mol + -llnl_gamma 4.5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pd+2 +# Enthalpy of formation: 42.08 kcal/mol Pm+3 = Pm+3 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pm+3 -# Enthalpy of formation: -688 kJ/mol + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pm+3 +# Enthalpy of formation: -688 kJ/mol Pr+3 = Pr+3 - -llnl_gamma 9 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pr+3 -# Enthalpy of formation: -168.8 kcal/mol + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pr+3 +# Enthalpy of formation: -168.8 kcal/mol Pu+4 = Pu+4 - -llnl_gamma 5.5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pu+4 -# Enthalpy of formation: -535.893 kJ/mol + -llnl_gamma 5.5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pu+4 +# Enthalpy of formation: -535.893 kJ/mol Ra+2 = Ra+2 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ra+2 -# Enthalpy of formation: -126.1 kcal/mol + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ra+2 +# Enthalpy of formation: -126.1 kcal/mol Rb+ = Rb+ - -llnl_gamma 2.5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Rb+ -# Enthalpy of formation: -60.02 kcal/mol + -llnl_gamma 2.5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Rb+ +# Enthalpy of formation: -60.02 kcal/mol ReO4- = ReO4- - -llnl_gamma 4 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction ReO4- -# Enthalpy of formation: -188.2 kcal/mol + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction ReO4- +# Enthalpy of formation: -188.2 kcal/mol Rn = Rn - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Rn -# Enthalpy of formation: -5 kcal/mol + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Rn +# Enthalpy of formation: -5 kcal/mol RuO4-2 = RuO4-2 - -llnl_gamma 4 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction RuO4-2 -# Enthalpy of formation: -457.075 kJ/mol + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction RuO4-2 +# Enthalpy of formation: -457.075 kJ/mol SO4-2 = SO4-2 - -llnl_gamma 4 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction SO4-2 -# Enthalpy of formation: -217.4 kcal/mol + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction SO4-2 +# Enthalpy of formation: -217.4 kcal/mol Sb(OH)3 = Sb(OH)3 - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sb(OH)3 -# Enthalpy of formation: -773.789 kJ/mol + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sb(OH)3 +# Enthalpy of formation: -773.789 kJ/mol Sc+3 = Sc+3 - -llnl_gamma 9 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sc+3 -# Enthalpy of formation: -146.8 kcal/mol + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sc+3 +# Enthalpy of formation: -146.8 kcal/mol SeO3-2 = SeO3-2 - -llnl_gamma 4 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction SeO3-2 -# Enthalpy of formation: -121.7 kcal/mol + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction SeO3-2 +# Enthalpy of formation: -121.7 kcal/mol SiO2 = SiO2 - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction SiO2 -# Enthalpy of formation: -209.775 kcal/mol + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction SiO2 +# Enthalpy of formation: -209.775 kcal/mol Sm+3 = Sm+3 - -llnl_gamma 9 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sm+3 -# Enthalpy of formation: -165.2 kcal/mol + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sm+3 +# Enthalpy of formation: -165.2 kcal/mol Sn+2 = Sn+2 - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sn+2 -# Enthalpy of formation: -2.1 kcal/mol + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sn+2 +# Enthalpy of formation: -2.1 kcal/mol Sr+2 = Sr+2 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sr+2 -# Enthalpy of formation: -131.67 kcal/mol + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sr+2 +# Enthalpy of formation: -131.67 kcal/mol Tb+3 = Tb+3 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tb+3 -# Enthalpy of formation: -166.9 kcal/mol + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tb+3 +# Enthalpy of formation: -166.9 kcal/mol TcO4- = TcO4- - -llnl_gamma 4 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction TcO4- -# Enthalpy of formation: -716.269 kJ/mol + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction TcO4- +# Enthalpy of formation: -716.269 kJ/mol Th+4 = Th+4 - -llnl_gamma 11 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Th+4 -# Enthalpy of formation: -183.8 kcal/mol + -llnl_gamma 11 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Th+4 +# Enthalpy of formation: -183.8 kcal/mol Ti(OH)4 = Ti(OH)4 - -llnl_gamma 3 - log_k 0 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ti(OH)4 -# Enthalpy of formation: -0 kcal/mol + -llnl_gamma 3 + log_k 0 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti(OH)4 +# Enthalpy of formation: -0 kcal/mol Tl+ = Tl+ - -llnl_gamma 2.5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tl+ -# Enthalpy of formation: 1.28 kcal/mol + -llnl_gamma 2.5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tl+ +# Enthalpy of formation: 1.28 kcal/mol Tm+3 = Tm+3 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tm+3 -# Enthalpy of formation: -168.5 kcal/mol + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tm+3 +# Enthalpy of formation: -168.5 kcal/mol UO2+2 = UO2+2 - -llnl_gamma 4.5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction UO2+2 -# Enthalpy of formation: -1019 kJ/mol + -llnl_gamma 4.5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction UO2+2 +# Enthalpy of formation: -1019 kJ/mol VO+2 = VO+2 - -llnl_gamma 4.5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction VO+2 -# Enthalpy of formation: -116.3 kcal/mol + -llnl_gamma 4.5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction VO+2 +# Enthalpy of formation: -116.3 kcal/mol WO4-2 = WO4-2 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction WO4-2 -# Enthalpy of formation: -257.1 kcal/mol + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction WO4-2 +# Enthalpy of formation: -257.1 kcal/mol Xe = Xe - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Xe -# Enthalpy of formation: -4.51 kcal/mol + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Xe +# Enthalpy of formation: -4.51 kcal/mol Y+3 = Y+3 - -llnl_gamma 9 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Y+3 -# Enthalpy of formation: -170.9 kcal/mol + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Y+3 +# Enthalpy of formation: -170.9 kcal/mol Yb+3 = Yb+3 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Yb+3 -# Enthalpy of formation: -160.3 kcal/mol + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Yb+3 +# Enthalpy of formation: -160.3 kcal/mol Zn+2 = Zn+2 - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Zn+2 -# Enthalpy of formation: -36.66 kcal/mol + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Zn+2 +# Enthalpy of formation: -36.66 kcal/mol Zr(OH)2+2 = Zr(OH)2+2 - -llnl_gamma 4.5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Zr(OH)2+2 -# Enthalpy of formation: -260.717 kcal/mol + -llnl_gamma 4.5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Zr(OH)2+2 +# Enthalpy of formation: -260.717 kcal/mol 2 H2O = O2 + 4 H+ + 4 e- - -CO2_llnl_gamma - log_k -85.9951 - -delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2 -# Enthalpy of formation: -2.9 kcal/mol + -CO2_llnl_gamma + log_k -85.9951 + -delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2 +# Enthalpy of formation: -2.9 kcal/mol -analytic 38.0229 7.99407E-3 -2.7655e+4 -1.4506e+1 199838.45 -# Range: 0-300 +# Range: 0-300 SO4-2 + H+ = HS- + 2 O2 -llnl_gamma 3.5 log_k -138.3169 - -delta_H 869.226 kJ/mol # Calculated enthalpy of reaction HS- -# Enthalpy of formation: -3.85 kcal/mol + -delta_H 869.226 kJ/mol # Calculated enthalpy of reaction HS- +# Enthalpy of formation: -3.85 kcal/mol -analytic 2.6251e+1 3.9525e-2 -4.5443e+4 -1.1107e+1 3.1843e+5 # -Range: 0-300 @@ -729,511 +729,511 @@ Zr(OH)2+2 = Zr(OH)2+2 #2 HS- = S2-- +2 H+ + 2e- -llnl_gamma 4 log_k 33.2673 - -delta_H 0 # Not possible to calculate enthalpy of reaction S2-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction S2-2 +# Enthalpy of formation: -0 kcal/mol -analytic 0.2173E+2 -0.12307E-2 0.10098E+5 -0.88813E+1 0.15757E+3 - -mass_balance S(-2)2 + -mass_balance S(-2)2 # -Range: 0-300 -# -add_logk Log_K_O2 0.5 +# -add_logk Log_K_O2 0.5 2 H+ + 2 SO3-2 = S2O3-2 + O2 + H2O -llnl_gamma 4 log_k -40.2906 - -delta_H 0 # Not possible to calculate enthalpy of reaction S2O3-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O3-2 +# Enthalpy of formation: -0 kcal/mol -analytic 0.77679E+2 0.65761E-1 -0.15438E+5 -0.34651E+2 -0.24092E+3 # -Range: 0-300 H+ + Ag+ + 0.25 O2 = Ag+2 + 0.5 H2O -llnl_gamma 4.5 log_k -12.1244 - -delta_H 22.9764 kJ/mol # Calculated enthalpy of reaction Ag+2 -# Enthalpy of formation: 64.2 kcal/mol + -delta_H 22.9764 kJ/mol # Calculated enthalpy of reaction Ag+2 +# Enthalpy of formation: 64.2 kcal/mol -analytic -4.7312e+1 -1.5239e-2 -4.1954e+2 1.6622e+1 -6.5328e+0 # -Range: 0-300 Am+3 + 0.5 H2O = Am+2 + H+ + 0.25 O2 -llnl_gamma 4.5 log_k -60.3792 - -delta_H 401.953 kJ/mol # Calculated enthalpy of reaction Am+2 -# Enthalpy of formation: -354.633 kJ/mol + -delta_H 401.953 kJ/mol # Calculated enthalpy of reaction Am+2 +# Enthalpy of formation: -354.633 kJ/mol -analytic 1.4922e+1 3.5993e-3 -2.0987e+4 -2.4146e+0 -3.2749e+2 # -Range: 0-300 H+ + Am+3 + 0.25 O2 = Am+4 + 0.5 H2O -llnl_gamma 5.5 log_k -22.7073 - -delta_H 70.8142 kJ/mol # Calculated enthalpy of reaction Am+4 -# Enthalpy of formation: -406 kJ/mol + -delta_H 70.8142 kJ/mol # Calculated enthalpy of reaction Am+4 +# Enthalpy of formation: -406 kJ/mol -analytic -1.746e+1 -2.2336e-3 -3.5139e+3 2.9102e+0 -5.4826e+1 # -Range: 0-300 H2O + Am+3 + 0.5 O2 = AmO2+ + 2 H+ -llnl_gamma 4 log_k -15.384 - -delta_H 104.345 kJ/mol # Calculated enthalpy of reaction AmO2+ -# Enthalpy of formation: -804.26 kJ/mol + -delta_H 104.345 kJ/mol # Calculated enthalpy of reaction AmO2+ +# Enthalpy of formation: -804.26 kJ/mol -analytic 1.411e+1 6.9728e-3 -4.2098e+3 -6.0936e+0 -2.1192e+5 # -Range: 0-300 Am+3 + 0.75 O2 + 0.5 H2O = AmO2+2 + H+ -llnl_gamma 4.5 log_k -20.862 - -delta_H 117.959 kJ/mol # Calculated enthalpy of reaction AmO2+2 -# Enthalpy of formation: -650.76 kJ/mol + -delta_H 117.959 kJ/mol # Calculated enthalpy of reaction AmO2+2 +# Enthalpy of formation: -650.76 kJ/mol -analytic 5.7163e+1 4.0278e-3 -8.4633e+3 -2.055e+1 -1.3208e+2 # -Range: 0-300 H2AsO4- + H+ = AsH3 + 2 O2 -llnl_gamma 3 log_k -155.1907 - -delta_H 931.183 kJ/mol # Calculated enthalpy of reaction AsH3 -# Enthalpy of formation: 10.968 kcal/mol + -delta_H 931.183 kJ/mol # Calculated enthalpy of reaction AsH3 +# Enthalpy of formation: 10.968 kcal/mol -analytic 2.831e+2 9.6961e-2 -5.483e+4 -1.1449e+2 -9.3119e+2 # -Range: 0-200 2 H+ + Au+ + 0.5 O2 = Au+3 + H2O -llnl_gamma 5 log_k -4.3506 - -delta_H -73.2911 kJ/mol # Calculated enthalpy of reaction Au+3 -# Enthalpy of formation: 96.93 kcal/mol + -delta_H -73.2911 kJ/mol # Calculated enthalpy of reaction Au+3 +# Enthalpy of formation: 96.93 kcal/mol -analytic -6.8661e+1 -2.6838e-2 4.4549e+3 2.3178e+1 6.9534e+1 # -Range: 0-300 H2O + B(OH)3 = BH4- + 2 O2 + H+ -llnl_gamma 4 log_k -237.1028 - -delta_H 1384.24 kJ/mol # Calculated enthalpy of reaction BH4- -# Enthalpy of formation: 48.131 kJ/mol + -delta_H 1384.24 kJ/mol # Calculated enthalpy of reaction BH4- +# Enthalpy of formation: 48.131 kJ/mol -analytic -7.493e+1 -7.2794e-3 -6.9168e+4 2.9105e+1 -1.0793e+3 # -Range: 0-300 3 Br- + 2 H+ + 0.5 O2 = Br3- + H2O -llnl_gamma 4 log_k 7.0696 - -delta_H -45.6767 kJ/mol # Calculated enthalpy of reaction Br3- -# Enthalpy of formation: -31.17 kcal/mol + -delta_H -45.6767 kJ/mol # Calculated enthalpy of reaction Br3- +# Enthalpy of formation: -31.17 kcal/mol -analytic 1.4899e+2 6.4017e-2 -3.3831e+2 -6.4596e+1 -5.3232e+0 # -Range: 0-300 Br- + 0.5 O2 = BrO- -llnl_gamma 4 log_k -10.9167 - -delta_H 33.4302 kJ/mol # Calculated enthalpy of reaction BrO- -# Enthalpy of formation: -22.5 kcal/mol + -delta_H 33.4302 kJ/mol # Calculated enthalpy of reaction BrO- +# Enthalpy of formation: -22.5 kcal/mol -analytic 5.4335e+1 1.9509e-3 -4.286e+3 -2.0799e+1 -6.6896e+1 # -Range: 0-300 1.5 O2 + Br- = BrO3- -llnl_gamma 3.5 log_k -17.1443 - -delta_H 72.6342 kJ/mol # Calculated enthalpy of reaction BrO3- -# Enthalpy of formation: -16.03 kcal/mol + -delta_H 72.6342 kJ/mol # Calculated enthalpy of reaction BrO3- +# Enthalpy of formation: -16.03 kcal/mol -analytic 3.7156e+1 -4.7855e-3 -4.6208e+3 -1.4136e+1 -2.1385e+5 # -Range: 0-300 2 O2 + Br- = BrO4- -llnl_gamma 4 log_k -33.104 - -delta_H 158.741 kJ/mol # Calculated enthalpy of reaction BrO4- -# Enthalpy of formation: 3.1 kcal/mol + -delta_H 158.741 kJ/mol # Calculated enthalpy of reaction BrO4- +# Enthalpy of formation: 3.1 kcal/mol -analytic 8.1393e+1 -2.3409e-3 -1.229e+4 -2.9336e+1 -1.918e+2 # -Range: 0-300 # 1.0000 NH3 + 1.0000 HCO3- = CN- +2.0000 H2O +0.5000 O2 # -llnl_gamma 3.0 # log_k -56.0505 -# -delta_H 344.151 kJ/mol # Calculated enthalpy of reaction CN- -# # Enthalpy of formation: 36 kcal/mol +# -delta_H 344.151 kJ/mol # Calculated enthalpy of reaction CN- +# # Enthalpy of formation: 36 kcal/mol # -analytic -1.1174e+001 3.8167e-003 -1.7063e+004 4.5349e+000 -2.6625e+002 # # -Range: 0-300 Cyanide- = Cyanide- - log_k 0 + log_k 0 H+ + HCO3- + H2O = CH4 + 2 O2 -llnl_gamma 3 log_k -144.1412 - -delta_H 863.599 kJ/mol # Calculated enthalpy of reaction CH4 -# Enthalpy of formation: -21.01 kcal/mol - -analytic -0.41698E+2 0.36584E-1 -0.40675E+5 0.93479E+1 -0.63468E+3 + -delta_H 863.599 kJ/mol # Calculated enthalpy of reaction CH4 +# Enthalpy of formation: -21.01 kcal/mol + -analytic -0.41698E+2 0.36584E-1 -0.40675E+5 0.93479E+1 -0.63468E+3 # -Range: 0-300 2 H+ + 2 HCO3- + H2O = C2H6 + 3.5 O2 -llnl_gamma 3 log_k -228.6072 - -delta_H 0 # Not possible to calculate enthalpy of reaction C2H6 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction C2H6 +# Enthalpy of formation: -0 kcal/mol -analytic -0.10777E+2 0.72105E-1 -0.67489E+5 -0.13915E+2 -0.10531E+4 # -Range: 0-300 2 H+ + 2 HCO3- = C2H4 + 3 O2 -llnl_gamma 3 log_k -254.5034 - -delta_H 1446.6 kJ/mol # Calculated enthalpy of reaction C2H4 -# Enthalpy of formation: 24.65 kcal/mol + -delta_H 1446.6 kJ/mol # Calculated enthalpy of reaction C2H4 +# Enthalpy of formation: 24.65 kcal/mol -analytic -0.30329E+2 0.71187E-1 -0.7314E+5 0E+0 0E+0 # -Range: 0-300 HCO3- + H+ = CO + H2O + 0.5 O2 -llnl_gamma 3 log_k -41.7002 - -delta_H 277.069 kJ/mol # Calculated enthalpy of reaction CO -# Enthalpy of formation: -28.91 kcal/mol + -delta_H 277.069 kJ/mol # Calculated enthalpy of reaction CO +# Enthalpy of formation: -28.91 kcal/mol -analytic 1.0028e+2 4.6877e-2 -1.8062e+4 -4.0263e+1 3.8031e+5 # -Range: 0-300 Ce+3 + 0.5 H2O = Ce+2 + H+ + 0.25 O2 -llnl_gamma 4.5 log_k -83.6754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+2 +# Enthalpy of formation: -0 kcal/mol H+ + Ce+3 + 0.25 O2 = Ce+4 + 0.5 H2O -llnl_gamma 5.5 log_k -7.9154 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+4 +# Enthalpy of formation: -0 kcal/mol Cl- + 0.5 O2 = ClO- -llnl_gamma 4 log_k -15.1014 - -delta_H 66.0361 kJ/mol # Calculated enthalpy of reaction ClO- -# Enthalpy of formation: -25.6 kcal/mol + -delta_H 66.0361 kJ/mol # Calculated enthalpy of reaction ClO- +# Enthalpy of formation: -25.6 kcal/mol -analytic 6.1314e+1 3.4812e-3 -6.0952e+3 -2.3043e+1 -9.5128e+1 # -Range: 0-300 O2 + Cl- = ClO2- -llnl_gamma 4 log_k -23.108 - -delta_H 112.688 kJ/mol # Calculated enthalpy of reaction ClO2- -# Enthalpy of formation: -15.9 kcal/mol + -delta_H 112.688 kJ/mol # Calculated enthalpy of reaction ClO2- +# Enthalpy of formation: -15.9 kcal/mol -analytic 3.3638e+0 -6.1675e-3 -4.9726e+3 -2.0467e+0 -2.5769e+5 # -Range: 0-300 1.5 O2 + Cl- = ClO3- -llnl_gamma 3.5 log_k -17.2608 - -delta_H 81.3077 kJ/mol # Calculated enthalpy of reaction ClO3- -# Enthalpy of formation: -24.85 kcal/mol + -delta_H 81.3077 kJ/mol # Calculated enthalpy of reaction ClO3- +# Enthalpy of formation: -24.85 kcal/mol -analytic 2.8852e+1 -4.8281e-3 -4.6779e+3 -1.0772e+1 -2.0783e+5 # -Range: 0-300 2 O2 + Cl- = ClO4- -llnl_gamma 3.5 log_k -15.7091 - -delta_H 62.0194 kJ/mol # Calculated enthalpy of reaction ClO4- -# Enthalpy of formation: -30.91 kcal/mol + -delta_H 62.0194 kJ/mol # Calculated enthalpy of reaction ClO4- +# Enthalpy of formation: -30.91 kcal/mol -analytic 7.028e+1 -6.8927e-5 -5.569e+3 -2.6446e+1 -1.6596e+5 # -Range: 0-300 H+ + Co+2 + 0.25 O2 = Co+3 + 0.5 H2O -llnl_gamma 5 log_k -11.4845 - -delta_H 10.3198 kJ/mol # Calculated enthalpy of reaction Co+3 -# Enthalpy of formation: 22 kcal/mol + -delta_H 10.3198 kJ/mol # Calculated enthalpy of reaction Co+3 +# Enthalpy of formation: 22 kcal/mol -analytic -2.2827e+1 -1.2222e-2 -7.2117e+2 7.0306e+0 -1.1247e+1 # -Range: 0-300 4 H+ + CrO4-2 = Cr+2 + 2 H2O + O2 -llnl_gamma 4.5 log_k -21.6373 - -delta_H 153.829 kJ/mol # Calculated enthalpy of reaction Cr+2 -# Enthalpy of formation: -34.3 kcal/mol + -delta_H 153.829 kJ/mol # Calculated enthalpy of reaction Cr+2 +# Enthalpy of formation: -34.3 kcal/mol -analytic 6.9003e+1 6.2884e-2 -6.9847e+3 -3.472e+1 -1.0901e+2 # -Range: 0-300 5 H+ + CrO4-2 = Cr+3 + 2.5 H2O + 0.75 O2 -llnl_gamma 9 log_k 8.3842 - -delta_H -81.0336 kJ/mol # Calculated enthalpy of reaction Cr+3 -# Enthalpy of formation: -57 kcal/mol + -delta_H -81.0336 kJ/mol # Calculated enthalpy of reaction Cr+3 +# Enthalpy of formation: -57 kcal/mol -analytic 5.1963e+1 6.0932e-2 5.4256e+3 -3.229e+1 8.4645e+1 # -Range: 0-300 0.5 H2O + CrO4-2 = CrO4-3 + H+ + 0.25 O2 -llnl_gamma 4 log_k -19.7709 - -delta_H 0 # Not possible to calculate enthalpy of reaction CrO4-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CrO4-3 +# Enthalpy of formation: -0 kcal/mol Cu+2 + 0.5 H2O = Cu+ + H+ + 0.25 O2 -llnl_gamma 4 log_k -18.7704 - -delta_H 145.877 kJ/mol # Calculated enthalpy of reaction Cu+ -# Enthalpy of formation: 17.132 kcal/mol + -delta_H 145.877 kJ/mol # Calculated enthalpy of reaction Cu+ +# Enthalpy of formation: 17.132 kcal/mol -analytic 3.7909e+1 1.3731e-2 -8.1506e+3 -1.3508e+1 -1.2719e+2 # -Range: 0-300 Dy+3 + 0.5 H2O = Dy+2 + H+ + 0.25 O2 -llnl_gamma 4.5 log_k -61.0754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy+2 +# Enthalpy of formation: -0 kcal/mol Er+3 + 0.5 H2O = Er+2 + H+ + 0.25 O2 -llnl_gamma 4.5 log_k -70.1754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Er+2 +# Enthalpy of formation: -0 kcal/mol Eu+3 + 0.5 H2O = Eu+2 + H+ + 0.25 O2 -llnl_gamma 4.5 log_k -27.5115 - -delta_H 217.708 kJ/mol # Calculated enthalpy of reaction Eu+2 -# Enthalpy of formation: -126.1 kcal/mol + -delta_H 217.708 kJ/mol # Calculated enthalpy of reaction Eu+2 +# Enthalpy of formation: -126.1 kcal/mol -analytic 3.03e+1 1.4126e-2 -1.2319e+4 -9.0585e+0 1.5289e+5 # -Range: 0-300 H+ + Fe+2 + 0.25 O2 = Fe+3 + 0.5 H2O -llnl_gamma 9 log_k 8.4899 - -delta_H -97.209 kJ/mol # Calculated enthalpy of reaction Fe+3 -# Enthalpy of formation: -11.85 kcal/mol + -delta_H -97.209 kJ/mol # Calculated enthalpy of reaction Fe+3 +# Enthalpy of formation: -11.85 kcal/mol -analytic -1.7808e+1 -1.1753e-2 4.7609e+3 5.5866e+0 7.4295e+1 # -Range: 0-300 Gd+3 + 0.5 H2O = Gd+2 + H+ + 0.25 O2 -llnl_gamma 4.5 log_k -84.6754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd+2 +# Enthalpy of formation: -0 kcal/mol H2O = H2 + 0.5 O2 - -CO2_llnl_gamma + -CO2_llnl_gamma log_k -46.1066 - -delta_H 275.588 kJ/mol # Calculated enthalpy of reaction H2 -# Enthalpy of formation: -1 kcal/mol + -delta_H 275.588 kJ/mol # Calculated enthalpy of reaction H2 +# Enthalpy of formation: -1 kcal/mol -analytic 6.6835e+1 1.7172e-2 -1.8849e+4 -2.4092e+1 4.2501e+5 # -Range: 0-300 H2AsO4- = H2AsO3- + 0.5 O2 -llnl_gamma 4 log_k -30.5349 - -delta_H 188.698 kJ/mol # Calculated enthalpy of reaction H2AsO3- -# Enthalpy of formation: -170.84 kcal/mol + -delta_H 188.698 kJ/mol # Calculated enthalpy of reaction H2AsO3- +# Enthalpy of formation: -170.84 kcal/mol -analytic 7.4245e+1 1.4885e-2 -1.4218e+4 -2.6403e+1 3.3822e+5 # -Range: 0-300 SO4-2 + H+ + 0.5 O2 = HSO5- -llnl_gamma 4 log_k -17.2865 - -delta_H 140.038 kJ/mol # Calculated enthalpy of reaction HSO5- -# Enthalpy of formation: -185.38 kcal/mol + -delta_H 140.038 kJ/mol # Calculated enthalpy of reaction HSO5- +# Enthalpy of formation: -185.38 kcal/mol -analytic 5.9944e+1 3.0904e-2 -7.7494e+3 -2.442e+1 -1.2094e+2 # -Range: 0-300 SeO3-2 + H+ = HSe- + 1.5 O2 -llnl_gamma 4 log_k -76.8418 - -delta_H 506.892 kJ/mol # Calculated enthalpy of reaction HSe- -# Enthalpy of formation: 3.8 kcal/mol + -delta_H 506.892 kJ/mol # Calculated enthalpy of reaction HSe- +# Enthalpy of formation: 3.8 kcal/mol -analytic 4.7105e+1 4.3116e-2 -2.6949e+4 -1.9895e+1 2.5305e+5 # -Range: 0-300 2 Hg+2 + H2O = Hg2+2 + 2 H+ + 0.5 O2 -llnl_gamma 4 log_k -12.208 - -delta_H 106.261 kJ/mol # Calculated enthalpy of reaction Hg2+2 -# Enthalpy of formation: 39.87 kcal/mol + -delta_H 106.261 kJ/mol # Calculated enthalpy of reaction Hg2+2 +# Enthalpy of formation: 39.87 kcal/mol -analytic 5.501e+1 1.905e-2 -4.7967e+3 -2.2952e+1 -7.4864e+1 # -Range: 0-300 Ho+3 + 0.5 H2O = Ho+2 + H+ + 0.25 O2 -llnl_gamma 4.5 log_k -67.3754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho+2 +# Enthalpy of formation: -0 kcal/mol 3 I- + 2 H+ + 0.5 O2 = I3- + H2O -llnl_gamma 4 log_k 24.7278 - -delta_H -160.528 kJ/mol # Calculated enthalpy of reaction I3- -# Enthalpy of formation: -12.3 kcal/mol + -delta_H -160.528 kJ/mol # Calculated enthalpy of reaction I3- +# Enthalpy of formation: -12.3 kcal/mol -analytic 1.4788e+2 6.6206e-2 5.7407e+3 -6.5517e+1 8.9535e+1 # -Range: 0-300 I- + 0.5 O2 = IO- -llnl_gamma 4 log_k -0.9038 - -delta_H -44.5596 kJ/mol # Calculated enthalpy of reaction IO- -# Enthalpy of formation: -25.7 kcal/mol + -delta_H -44.5596 kJ/mol # Calculated enthalpy of reaction IO- +# Enthalpy of formation: -25.7 kcal/mol -analytic 2.7568e+0 -5.5671e-3 3.2484e+3 -3.9065e+0 -2.88e+5 # -Range: 0-300 1.5 O2 + I- = IO3- -llnl_gamma 4 log_k 17.6809 - -delta_H -146.231 kJ/mol # Calculated enthalpy of reaction IO3- -# Enthalpy of formation: -52.9 kcal/mol + -delta_H -146.231 kJ/mol # Calculated enthalpy of reaction IO3- +# Enthalpy of formation: -52.9 kcal/mol -analytic -2.2971e+1 -1.3478e-2 9.5977e+3 6.601e+0 -3.4371e+5 # -Range: 0-300 2 O2 + I- = IO4- -llnl_gamma 3.5 log_k 6.9621 - -delta_H -70.2912 kJ/mol # Calculated enthalpy of reaction IO4- -# Enthalpy of formation: -36.2 kcal/mol + -delta_H -70.2912 kJ/mol # Calculated enthalpy of reaction IO4- +# Enthalpy of formation: -36.2 kcal/mol -analytic 2.1232e+1 -7.8107e-3 3.5803e+3 -8.5272e+0 -2.5422e+5 # -Range: 0-300 La+3 + 0.5 H2O = La+2 + H+ + 0.25 O2 -llnl_gamma 4.5 log_k -72.4754 - -delta_H 0 # Not possible to calculate enthalpy of reaction La+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction La+2 +# Enthalpy of formation: -0 kcal/mol Mn+2 + H+ + 0.25 O2 = Mn+3 + 0.5 H2O -llnl_gamma 5 log_k -4.0811 - -delta_H -65.2892 kJ/mol # Calculated enthalpy of reaction Mn+3 -# Enthalpy of formation: -34.895 kcal/mol + -delta_H -65.2892 kJ/mol # Calculated enthalpy of reaction Mn+3 +# Enthalpy of formation: -34.895 kcal/mol -analytic 3.8873e+1 1.7458e-2 2.0757e+3 -2.2274e+1 3.2378e+1 # -Range: 0-300 2 H2O + O2 + Mn+2 = MnO4-2 + 4 H+ -llnl_gamma 4 log_k -32.4146 - -delta_H 151.703 kJ/mol # Calculated enthalpy of reaction MnO4-2 -# Enthalpy of formation: -156 kcal/mol + -delta_H 151.703 kJ/mol # Calculated enthalpy of reaction MnO4-2 +# Enthalpy of formation: -156 kcal/mol -analytic -1.0407e+1 -4.6464e-2 -1.0515e+4 1.0943e+1 -1.6408e+2 # -Range: 0-300 2 NH3 + 1.5 O2 = N2 + 3 H2O -llnl_gamma 3 log_k 116.4609 - -delta_H -687.08 kJ/mol # Calculated enthalpy of reaction N2 -# Enthalpy of formation: -2.495 kcal/mol + -delta_H -687.08 kJ/mol # Calculated enthalpy of reaction N2 +# Enthalpy of formation: -2.495 kcal/mol -analytic -8.2621e+1 -1.4671e-2 4.0068e+4 2.909e+1 -2.5924e+5 # -Range: 0-300 3 NH3 + 2 O2 = N3- + 4 H2O + H+ -llnl_gamma 4 log_k 96.968 - -delta_H -599.935 kJ/mol # Calculated enthalpy of reaction N3- -# Enthalpy of formation: 275.14 kJ/mol + -delta_H -599.935 kJ/mol # Calculated enthalpy of reaction N3- +# Enthalpy of formation: 275.14 kJ/mol -analytic -9.108e+1 -4.0817e-2 3.635e+4 3.4484e+1 -6.2678e+5 # -Range: 0-300 1.5 O2 + NH3 = NO2- + H+ + H2O -llnl_gamma 3 log_k 46.8653 - -delta_H -290.901 kJ/mol # Calculated enthalpy of reaction NO2- -# Enthalpy of formation: -25 kcal/mol + -delta_H -290.901 kJ/mol # Calculated enthalpy of reaction NO2- +# Enthalpy of formation: -25 kcal/mol -analytic -1.7011e+1 -3.3459e-2 1.3999e+4 1.1078e+1 -4.8255e+4 # -Range: 0-300 2 O2 + NH3 = NO3- + H+ + H2O -llnl_gamma 3 log_k 62.1001 - -delta_H -387.045 kJ/mol # Calculated enthalpy of reaction NO3- -# Enthalpy of formation: -49.429 kcal/mol + -delta_H -387.045 kJ/mol # Calculated enthalpy of reaction NO3- +# Enthalpy of formation: -49.429 kcal/mol -analytic -3.9468e+1 -3.9697e-2 2.0614e+4 1.8872e+1 -2.1917e+5 # -Range: 0-300 Nd+3 + 0.5 H2O = Nd+2 + H+ + 0.25 O2 -llnl_gamma 4.5 log_k -64.3754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd+2 +# Enthalpy of formation: -0 kcal/mol Np+4 + 0.5 H2O = Np+3 + H+ + 0.25 O2 -llnl_gamma 5 log_k -19.0131 - -delta_H 168.787 kJ/mol # Calculated enthalpy of reaction Np+3 -# Enthalpy of formation: -527.1 kJ/mol + -delta_H 168.787 kJ/mol # Calculated enthalpy of reaction Np+3 +# Enthalpy of formation: -527.1 kJ/mol -analytic 1.6615e+1 2.4645e-3 -8.9343e+3 -2.5829e+0 -1.3942e+2 # -Range: 0-300 1.5 H2O + Np+4 + 0.25 O2 = NpO2+ + 3 H+ -llnl_gamma 4 log_k 10.5928 - -delta_H 9.80089 kJ/mol # Calculated enthalpy of reaction NpO2+ -# Enthalpy of formation: -977.991 kJ/mol + -delta_H 9.80089 kJ/mol # Calculated enthalpy of reaction NpO2+ +# Enthalpy of formation: -977.991 kJ/mol -analytic 1.2566e+1 7.5467e-3 1.6921e+3 -2.7125e+0 -2.8381e+5 # -Range: 0-300 Np+4 + H2O + 0.5 O2 = NpO2+2 + 2 H+ -llnl_gamma 4.5 log_k 11.2107 - -delta_H -12.5719 kJ/mol # Calculated enthalpy of reaction NpO2+2 -# Enthalpy of formation: -860.478 kJ/mol + -delta_H -12.5719 kJ/mol # Calculated enthalpy of reaction NpO2+2 +# Enthalpy of formation: -860.478 kJ/mol -analytic 2.551e+1 1.1973e-3 1.2753e+3 -6.7082e+0 -2.0792e+5 # -Range: 0-300 2 H+ + Pb+2 + 0.5 O2 = Pb+4 + H2O -llnl_gamma 5.5 log_k -14.1802 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb+4 +# Enthalpy of formation: -0 kcal/mol Pm+3 + 0.5 H2O = Pm+2 + H+ + 0.25 O2 -llnl_gamma 4.5 log_k -65.2754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm+2 +# Enthalpy of formation: -0 kcal/mol Pr+3 + 0.5 H2O = Pr+2 + H+ + 0.25 O2 -llnl_gamma 4.5 log_k -79.9754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr+2 +# Enthalpy of formation: -0 kcal/mol Pu+4 + 0.5 H2O = Pu+3 + H+ + 0.25 O2 -llnl_gamma 5 log_k -4.5071 - -delta_H 84.2268 kJ/mol # Calculated enthalpy of reaction Pu+3 -# Enthalpy of formation: -591.552 kJ/mol + -delta_H 84.2268 kJ/mol # Calculated enthalpy of reaction Pu+3 +# Enthalpy of formation: -591.552 kJ/mol -analytic 2.0655e+1 3.2688e-3 -4.7434e+3 -4.1907e+0 1.2944e+4 # -Range: 0-300 1.5 H2O + Pu+4 + 0.25 O2 = PuO2+ + 3 H+ -llnl_gamma 4 log_k 2.9369 - -delta_H 53.5009 kJ/mol # Calculated enthalpy of reaction PuO2+ -# Enthalpy of formation: -914.183 kJ/mol + -delta_H 53.5009 kJ/mol # Calculated enthalpy of reaction PuO2+ +# Enthalpy of formation: -914.183 kJ/mol -analytic -2.0464e+1 2.8265e-3 1.2131e+3 9.2156e+0 -3.84e+5 # -Range: 0-300 Pu+4 + H2O + 0.5 O2 = PuO2+2 + 2 H+ -llnl_gamma 4.5 log_k 8.1273 - -delta_H 6.22013 kJ/mol # Calculated enthalpy of reaction PuO2+2 -# Enthalpy of formation: -821.578 kJ/mol + -delta_H 6.22013 kJ/mol # Calculated enthalpy of reaction PuO2+2 +# Enthalpy of formation: -821.578 kJ/mol -analytic 3.5219e+1 2.5202e-3 -2.476e+2 -1.012e+1 -1.7569e+5 # -Range: 0-300 4 H+ + RuO4-2 = Ru(OH)2+2 + H2O + 0.5 O2 -llnl_gamma 4.5 log_k 25.247 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+2 +# Enthalpy of formation: -0 kcal/mol 4 H+ + RuO4-2 = Ru+2 + 2 H2O + O2 -llnl_gamma 4.5 log_k 0.161 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru+2 +# Enthalpy of formation: -0 kcal/mol 5 H+ + RuO4-2 = Ru+3 + 2.5 H2O + 0.75 O2 -llnl_gamma 5 log_k 17.6149 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru+3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru+3 +# Enthalpy of formation: -0 kcal/mol 2 H+ + RuO4-2 + 0.5 O2 = RuO4 + H2O -llnl_gamma 3 log_k 16.2672 - -delta_H -60.8385 kJ/mol # Calculated enthalpy of reaction RuO4 -# Enthalpy of formation: -238.142 kJ/mol + -delta_H -60.8385 kJ/mol # Calculated enthalpy of reaction RuO4 +# Enthalpy of formation: -238.142 kJ/mol -analytic 1.9964e+2 6.8286e-2 -1.202e+3 -8.0706e+1 -2.0481e+1 # -Range: 0-200 RuO4-2 + H+ + 0.25 O2 = RuO4- + 0.5 H2O -llnl_gamma 4 log_k 11.6024 - -delta_H -16.1998 kJ/mol # Calculated enthalpy of reaction RuO4- -# Enthalpy of formation: -333.389 kJ/mol + -delta_H -16.1998 kJ/mol # Calculated enthalpy of reaction RuO4- +# Enthalpy of formation: -333.389 kJ/mol -analytic -1.9653e+0 8.8623e-3 1.8588e+3 1.8998e+0 2.9005e+1 # -Range: 0-300 @@ -1241,11 +1241,11 @@ Cyanide- = Cyanide- -llnl_gamma 5 # log_k -25.2075 log_k -25.2076 - -delta_H 0 # Not possible to calculate enthalpy of reaction S2O4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O4-2 +# Enthalpy of formation: -0 kcal/mol # -analytic -0.15158E+05 -0.31356E+01 0.47072E+06 0.58544E+04 0.73497E+04 - -analytic -2.3172e2 2.0393e-3 -7.1011e0 8.3239e1 9.4155e-1 -# changed 3/23/04, corrected to supcrt temperature dependence, GMA + -analytic -2.3172e2 2.0393e-3 -7.1011e0 8.3239e1 9.4155e-1 +# changed 3/23/04, corrected to supcrt temperature dependence, GMA # -Range: 0-300 # 2.0000 SO3-- + .500 O2 + 2.0000 H+ = S2O6-- + H2O @@ -1253,18 +1253,18 @@ Cyanide- = Cyanide- 2 SO3-2 = S2O6-2 + 2 e- -llnl_gamma 4 log_k 41.8289 - -delta_H 0 # Not possible to calculate enthalpy of reaction S2O6-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O6-2 +# Enthalpy of formation: -0 kcal/mol -analytic 0.14458E+3 0.61449E-1 0.71877E+4 -0.58657E+2 0.11211E+3 # -Range: 0-300 - -add_logk Log_K_O2 0.5 + -add_logk Log_K_O2 0.5 2 SO3-2 + 1.5 O2 + 2 H+ = S2O8-2 + H2O -llnl_gamma 4 log_k 70.7489 - -delta_H 0 # Not possible to calculate enthalpy of reaction S2O8-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O8-2 +# Enthalpy of formation: -0 kcal/mol -analytic 0.18394E+3 0.60414E-1 0.13864E+5 -0.71804E+2 0.21628E+3 # -Range: 0-300 @@ -1273,3053 +1273,3053 @@ O2 + H+ + 3 HS- = S3-2 + 2 H2O #3HS- = S3-- + 3H+ + 4e- -llnl_gamma 4 log_k 79.3915 - -delta_H 0 # Not possible to calculate enthalpy of reaction S3-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction S3-2 +# Enthalpy of formation: -0 kcal/mol -analytic -0.51626E+2 0.70208E-2 0.31797E+5 0.11927E+2 -0.64249E+6 - -mass_balance S(-2)3 + -mass_balance S(-2)3 # -Range: 0-300 -# -add_logk Log_K_O2 1.0 +# -add_logk Log_K_O2 1.0 # 3.0000 SO3-- + 4.0000 H+ = S3O6-- + .500 O2 + 2.0000 H2O # .5 O2 + 2H+ + 2e- = H2O 3 SO3-2 + 6 H+ + 2 e- = S3O6-2 + 3 H2O -llnl_gamma 4 log_k -6.2316 - -delta_H 0 # Not possible to calculate enthalpy of reaction S3O6-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction S3O6-2 +# Enthalpy of formation: -0 kcal/mol -analytic 0.23664E+3 0.12702E+0 -0.1011E+5 -0.99715E+2 -0.15783E+3 # -Range: 0-300 - -add_logk Log_K_O2 -0.5 + -add_logk Log_K_O2 -0.5 1.5 O2 + 2 H+ + 4 HS- = S4-2 + 3 H2O #4 HS- = S4-- + 4H+ + 6e- -llnl_gamma 4 log_k 125.2958 - -delta_H 0 # Not possible to calculate enthalpy of reaction S4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction S4-2 +# Enthalpy of formation: -0 kcal/mol -analytic 0.20875E+3 0.58133E-1 0.33278E+5 -0.85833E+2 0.51921E+3 - -mass_balance S(-2)4 + -mass_balance S(-2)4 # -Range: 0-300 -# -add_logk Log_K_O2 1.5 +# -add_logk Log_K_O2 1.5 # 4.0000 SO3-- + 6.0000 H+ = S4O6-- + 1.500 O2 + 3.0000 H2O 4 SO3-2 + 12 H+ + 6 e- = S4O6-2 + 6 H2O -llnl_gamma 4 log_k -38.3859 - -delta_H 0 # Not possible to calculate enthalpy of reaction S4O6-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction S4O6-2 +# Enthalpy of formation: -0 kcal/mol -analytic 0.32239E+3 0.19555E+0 -0.23617E+5 -0.13729E+3 -0.36862E+3 # -Range: 0-300 - -add_logk Log_K_O2 -1.5 + -add_logk Log_K_O2 -1.5 2 O2 + 3 H+ + 5 HS- = S5-2 + 4 H2O #5 HS- = S5-- + 5H+ + 8e- -llnl_gamma 4 log_k 170.9802 - -delta_H 0 # Not possible to calculate enthalpy of reaction S5-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction S5-2 +# Enthalpy of formation: -0 kcal/mol -analytic 0.30329E+3 0.88033E-1 0.44739E+5 -0.12471E+3 0.69803E+3 - -mass_balance S(-2)5 + -mass_balance S(-2)5 # -Range: 0-300 -# -add_logk Log_K_O2 2 +# -add_logk Log_K_O2 2 # 5.0000 SO3-- + 8.0000 H+ = S5O6-- + 2.5000 O2 + 4.0000 H2O # 2.5O2 + 10 H+ + 10e- = 5H2O 5 SO3-2 + 18 H+ + 10 e- = S5O6-2 + 9 H2O -llnl_gamma 4 log_k -99.4206 - -delta_H 0 # Not possible to calculate enthalpy of reaction S5O6-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction S5O6-2 +# Enthalpy of formation: -0 kcal/mol -analytic 0.42074E+3 0.25833E+0 -0.43878E+5 -0.18178E+3 -0.6848E+3 # -Range: 0-300 - -add_logk Log_K_O2 -2.5 + -add_logk Log_K_O2 -2.5 # 1.0000 H+ + HCO3- + HS- + NH3 = SCN- + 3.0000 H2O # -llnl_gamma 3.5 # log_k 3.0070 -# -delta_H 0 # Not possible to calculate enthalpy of reaction SCN- -## Enthalpy of formation: -0 kcal/mol +# -delta_H 0 # Not possible to calculate enthalpy of reaction SCN- +## Enthalpy of formation: -0 kcal/mol # -analytic 0.16539E+03 0.49623E-01 -0.44624E+04 -0.65544E+02 -0.69680E+02 ## -Range: 0-300 Thiocyanate- = Thiocyanate- - log_k 0 + log_k 0 SO4-2 = SO3-2 + 0.5 O2 -llnl_gamma 4.5 log_k -46.6244 - -delta_H 267.985 kJ/mol # Calculated enthalpy of reaction SO3-2 -# Enthalpy of formation: -151.9 kcal/mol + -delta_H 267.985 kJ/mol # Calculated enthalpy of reaction SO3-2 +# Enthalpy of formation: -151.9 kcal/mol -analytic -1.3771e+1 6.5102e-4 -1.333e+4 4.7164e+0 -2.08e+2 # -Range: 0-300 HSe- = Se-2 + H+ -llnl_gamma 4 log_k -14.9534 - -delta_H 0 # Not possible to calculate enthalpy of reaction Se-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Se-2 +# Enthalpy of formation: -0 kcal/mol -analytic 1.0244e+2 3.1346e-2 -5.419e+3 -4.3871e+1 -8.4589e+1 # -Range: 0-300 SeO3-2 + 0.5 O2 = SeO4-2 -llnl_gamma 4 log_k 13.9836 - -delta_H -83.8892 kJ/mol # Calculated enthalpy of reaction SeO4-2 -# Enthalpy of formation: -143.2 kcal/mol + -delta_H -83.8892 kJ/mol # Calculated enthalpy of reaction SeO4-2 +# Enthalpy of formation: -143.2 kcal/mol -analytic -7.2314e+1 -1.3657e-2 8.6969e+3 2.6182e+1 -3.1897e+5 # -Range: 0-300 Sm+3 + 0.5 H2O = Sm+2 + H+ + 0.25 O2 -llnl_gamma 4.5 log_k -47.9624 - -delta_H 326.911 kJ/mol # Calculated enthalpy of reaction Sm+2 -# Enthalpy of formation: -120.5 kcal/mol + -delta_H 326.911 kJ/mol # Calculated enthalpy of reaction Sm+2 +# Enthalpy of formation: -120.5 kcal/mol -analytic -1.0217e+1 7.7548e-3 -1.6285e+4 5.4711e+0 9.1931e+4 # -Range: 0-300 2 H+ + Sn+2 + 0.5 O2 = Sn+4 + H2O -llnl_gamma 11 log_k 37.702 - -delta_H -240.739 kJ/mol # Calculated enthalpy of reaction Sn+4 -# Enthalpy of formation: 7.229 kcal/mol + -delta_H -240.739 kJ/mol # Calculated enthalpy of reaction Sn+4 +# Enthalpy of formation: 7.229 kcal/mol -analytic 3.2053e+1 -9.2307e-3 1.0378e+4 -1.0666e+1 1.6193e+2 # -Range: 0-300 Tb+3 + 0.5 H2O = Tb+2 + H+ + 0.25 O2 -llnl_gamma 4.5 log_k -78.7754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb+2 +# Enthalpy of formation: -0 kcal/mol 4 H+ + TcO4- = Tc+3 + 2 H2O + O2 -llnl_gamma 5 log_k -47.614 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tc+3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc+3 +# Enthalpy of formation: -0 kcal/mol 3 H+ + TcO4- = TcO+2 + 1.5 H2O + 0.75 O2 -llnl_gamma 4.5 log_k -31.5059 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcO+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO+2 +# Enthalpy of formation: -0 kcal/mol TcO4- + 0.5 H2O = TcO4-2 + H+ + 0.25 O2 -llnl_gamma 4 log_k -31.8197 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-2 +# Enthalpy of formation: -0 kcal/mol TcO4- + H2O = TcO4-3 + 2 H+ + 0.5 O2 -llnl_gamma 4 log_k -63.2889 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-3 +# Enthalpy of formation: -0 kcal/mol 2 H+ + Tl+ + 0.5 O2 = Tl+3 + H2O -llnl_gamma 5 log_k -0.2751 - -delta_H -88.479 kJ/mol # Calculated enthalpy of reaction Tl+3 -# Enthalpy of formation: 47 kcal/mol + -delta_H -88.479 kJ/mol # Calculated enthalpy of reaction Tl+3 +# Enthalpy of formation: 47 kcal/mol -analytic -6.7978e+1 -2.643e-2 5.3106e+3 2.334e+1 8.2887e+1 # -Range: 0-300 Tm+3 + 0.5 H2O = Tm+2 + H+ + 0.25 O2 -llnl_gamma 4.5 log_k -58.3754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm+2 +# Enthalpy of formation: -0 kcal/mol UO2+2 + H+ = U+3 + 0.75 O2 + 0.5 H2O -llnl_gamma 5 log_k -64.8028 - -delta_H 377.881 kJ/mol # Calculated enthalpy of reaction U+3 -# Enthalpy of formation: -489.1 kJ/mol + -delta_H 377.881 kJ/mol # Calculated enthalpy of reaction U+3 +# Enthalpy of formation: -489.1 kJ/mol -analytic 2.5133e+1 6.4088e-3 -2.2542e+4 -8.1423e+0 3.4793e+5 # -Range: 0-300 2 H+ + UO2+2 = U+4 + H2O + 0.5 O2 -llnl_gamma 5.5 log_k -33.9491 - -delta_H 135.895 kJ/mol # Calculated enthalpy of reaction U+4 -# Enthalpy of formation: -591.2 kJ/mol + -delta_H 135.895 kJ/mol # Calculated enthalpy of reaction U+4 +# Enthalpy of formation: -591.2 kJ/mol -analytic 4.4837e+1 1.0129e-2 -1.1787e+4 -1.9194e+1 4.6436e+5 # -Range: 0-300 UO2+2 + 0.5 H2O = UO2+ + H+ + 0.25 O2 -llnl_gamma 4 log_k -20.0169 - -delta_H 133.759 kJ/mol # Calculated enthalpy of reaction UO2+ -# Enthalpy of formation: -1025.13 kJ/mol + -delta_H 133.759 kJ/mol # Calculated enthalpy of reaction UO2+ +# Enthalpy of formation: -1025.13 kJ/mol -analytic 8.048e+0 9.5845e-3 -6.5994e+3 -3.5515e+0 -1.0298e+2 # -Range: 0-300 VO+2 + H+ = V+3 + 0.5 H2O + 0.25 O2 -llnl_gamma 5 log_k -15.7191 - -delta_H 79.6069 kJ/mol # Calculated enthalpy of reaction V+3 -# Enthalpy of formation: -62.39 kcal/mol + -delta_H 79.6069 kJ/mol # Calculated enthalpy of reaction V+3 +# Enthalpy of formation: -62.39 kcal/mol -analytic 1.6167e+1 1.1963e-2 -4.2112e+3 -8.6126e+0 -6.5717e+1 # -Range: 0-300 VO+2 + 0.5 H2O + 0.25 O2 = VO2+ + H+ -llnl_gamma 4 log_k 4.5774 - -delta_H -17.2234 kJ/mol # Calculated enthalpy of reaction VO2+ -# Enthalpy of formation: -155.3 kcal/mol + -delta_H -17.2234 kJ/mol # Calculated enthalpy of reaction VO2+ +# Enthalpy of formation: -155.3 kcal/mol -analytic 1.9732e+0 5.3936e-3 1.224e+3 -1.2539e+0 1.9098e+1 # -Range: 0-300 VO2+ + 2 H2O = VO4-3 + 4 H+ -llnl_gamma 4 log_k -28.4475 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO4-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction VO4-3 +# Enthalpy of formation: -0 kcal/mol Yb+3 + 0.5 H2O = Yb+2 + H+ + 0.25 O2 -llnl_gamma 4.5 log_k -39.4595 - -delta_H 280.05 kJ/mol # Calculated enthalpy of reaction Yb+2 -# Enthalpy of formation: -126.8 kcal/mol + -delta_H 280.05 kJ/mol # Calculated enthalpy of reaction Yb+2 +# Enthalpy of formation: -126.8 kcal/mol -analytic 1.0773e+0 9.5995e-3 -1.3833e+4 1.0723e+0 3.1365e+4 # -Range: 0-300 2 H+ + Zr(OH)2+2 = Zr+4 + 2 H2O -llnl_gamma 11 log_k 0.2385 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr+4 +# Enthalpy of formation: -0 kcal/mol 4 HS- + 4 H+ + 2 Sb(OH)3 + 2 NH3 = (NH4)2Sb2S4 + 6 H2O -llnl_gamma 3 log_k 67.649 - -delta_H -424.665 kJ/mol # Calculated enthalpy of reaction (NH4)2Sb2S4 -# Enthalpy of formation: -484.321 kJ/mol + -delta_H -424.665 kJ/mol # Calculated enthalpy of reaction (NH4)2Sb2S4 +# Enthalpy of formation: -484.321 kJ/mol -analytic -3.9259e+2 -1.1727e-1 3.2073e+4 1.5667e+2 5.4478e+2 # -Range: 0-200 2 NpO2+2 + 2 H2O = (NpO2)2(OH)2+2 + 2 H+ -llnl_gamma 4.5 log_k -6.4 - -delta_H 45.4397 kJ/mol # Calculated enthalpy of reaction (NpO2)2(OH)2+2 -# Enthalpy of formation: -537.092 kcal/mol + -delta_H 45.4397 kJ/mol # Calculated enthalpy of reaction (NpO2)2(OH)2+2 +# Enthalpy of formation: -537.092 kcal/mol -analytic -4.7462e+1 -3.1413e-2 -2.1954e+3 2.3355e+1 -3.7424e+1 # -Range: 25-150 5 H2O + 3 NpO2+2 = (NpO2)3(OH)5+ + 5 H+ -llnl_gamma 4 log_k -17.5 - -delta_H 112.322 kJ/mol # Calculated enthalpy of reaction (NpO2)3(OH)5+ -# Enthalpy of formation: -931.717 kcal/mol + -delta_H 112.322 kJ/mol # Calculated enthalpy of reaction (NpO2)3(OH)5+ +# Enthalpy of formation: -931.717 kcal/mol -analytic 5.4053e+2 9.1693e-2 -2.4404e+4 -2.0349e+2 -4.1639e+2 # -Range: 25-150 2 PuO2+2 + 2 H2O = (PuO2)2(OH)2+2 + 2 H+ -llnl_gamma 4.5 log_k -8.2626 - -delta_H 57.8597 kJ/mol # Calculated enthalpy of reaction (PuO2)2(OH)2+2 -# Enthalpy of formation: -2156.97 kJ/mol + -delta_H 57.8597 kJ/mol # Calculated enthalpy of reaction (PuO2)2(OH)2+2 +# Enthalpy of formation: -2156.97 kJ/mol -analytic 6.5448e+1 -1.6194e-3 -5.9542e+3 -2.1522e+1 -9.2929e+1 # -Range: 0-300 5 H2O + 3 PuO2+2 = (PuO2)3(OH)5+ + 5 H+ -llnl_gamma 4 log_k -21.655 - -delta_H 139.617 kJ/mol # Calculated enthalpy of reaction (PuO2)3(OH)5+ -# Enthalpy of formation: -3754.31 kJ/mol + -delta_H 139.617 kJ/mol # Calculated enthalpy of reaction (PuO2)3(OH)5+ +# Enthalpy of formation: -3754.31 kJ/mol -analytic 1.6151e+2 5.8182e-3 -1.4002e+4 -5.5745e+1 -2.1854e+2 # -Range: 0-300 4 H2O + 2 TcO+2 = (TcO(OH)2)2 + 4 H+ -llnl_gamma 3 log_k -0.1271 - -delta_H 0 # Not possible to calculate enthalpy of reaction (TcO(OH)2)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction (TcO(OH)2)2 +# Enthalpy of formation: -0 kcal/mol 12 H2O + 11 UO2+2 + 6 HCO3- = (UO2)11(CO3)6(OH)12-2 + 18 H+ -llnl_gamma 4 log_k -25.7347 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)11(CO3)6(OH)12-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)11(CO3)6(OH)12-2 +# Enthalpy of formation: -0 kcal/mol 2 UO2+2 + 2 H2O = (UO2)2(OH)2+2 + 2 H+ -llnl_gamma 4.5 log_k -5.6346 - -delta_H 37.6127 kJ/mol # Calculated enthalpy of reaction (UO2)2(OH)2+2 -# Enthalpy of formation: -2572.06 kJ/mol + -delta_H 37.6127 kJ/mol # Calculated enthalpy of reaction (UO2)2(OH)2+2 +# Enthalpy of formation: -2572.06 kJ/mol -analytic 6.4509e+1 -7.6875e-4 -4.8433e+3 -2.1689e+1 -7.5593e+1 # -Range: 0-300 3 H2O + 2 UO2+2 + HCO3- = (UO2)2CO3(OH)3- + 4 H+ -llnl_gamma 4 log_k -11.2229 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2CO3(OH)3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2CO3(OH)3- +# Enthalpy of formation: -0 kcal/mol 2 UO2+2 + H2O = (UO2)2OH+3 + H+ -llnl_gamma 5 log_k -2.7072 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2OH+3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2OH+3 +# Enthalpy of formation: -0 kcal/mol 6 HCO3- + 3 UO2+2 = (UO2)3(CO3)6-6 + 6 H+ -llnl_gamma 4 log_k -8.0601 - -delta_H 25.5204 kJ/mol # Calculated enthalpy of reaction (UO2)3(CO3)6-6 -# Enthalpy of formation: -7171.08 kJ/mol + -delta_H 25.5204 kJ/mol # Calculated enthalpy of reaction (UO2)3(CO3)6-6 +# Enthalpy of formation: -7171.08 kJ/mol -analytic 7.4044e+2 2.7299e-1 -1.7614e+4 -3.1149e+2 -2.7507e+2 # -Range: 0-300 4 H2O + 3 UO2+2 = (UO2)3(OH)4+2 + 4 H+ -llnl_gamma 4.5 log_k -11.929 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)4+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)4+2 +# Enthalpy of formation: -0 kcal/mol 5 H2O + 3 UO2+2 = (UO2)3(OH)5+ + 5 H+ -llnl_gamma 4 log_k -15.5862 - -delta_H 97.1056 kJ/mol # Calculated enthalpy of reaction (UO2)3(OH)5+ -# Enthalpy of formation: -4389.09 kJ/mol + -delta_H 97.1056 kJ/mol # Calculated enthalpy of reaction (UO2)3(OH)5+ +# Enthalpy of formation: -4389.09 kJ/mol -analytic 1.6004e+2 7.0827e-3 -1.17e+4 -5.5973e+1 -1.8261e+2 # -Range: 0-300 4 H2O + 3 UO2+2 + HCO3- = (UO2)3(OH)5CO2+ + 4 H+ -llnl_gamma 4 log_k -9.6194 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)5CO2+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)5CO2+ +# Enthalpy of formation: -0 kcal/mol 7 H2O + 3 UO2+2 = (UO2)3(OH)7- + 7 H+ -llnl_gamma 4 log_k -31.0508 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)7- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)7- +# Enthalpy of formation: -0 kcal/mol 3 UO2+2 + 3 H2O + HCO3- = (UO2)3O(OH)2(HCO3)+ + 4 H+ -llnl_gamma 4 log_k -9.7129 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3O(OH)2(HCO3)+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3O(OH)2(HCO3)+ +# Enthalpy of formation: -0 kcal/mol 7 H2O + 4 UO2+2 = (UO2)4(OH)7+ + 7 H+ -llnl_gamma 4 log_k -21.9508 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)4(OH)7+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)4(OH)7+ +# Enthalpy of formation: -0 kcal/mol 2 VO+2 + 2 H2O = (VO)2(OH)2+2 + 2 H+ -llnl_gamma 4.5 log_k -6.67 - -delta_H 0 # Not possible to calculate enthalpy of reaction (VO)2(OH)2+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction (VO)2(OH)2+2 +# Enthalpy of formation: -0 kcal/mol HAcetate = Acetate- + H+ -llnl_gamma 4.5 log_k -4.7572 - -delta_H 0 # Not possible to calculate enthalpy of reaction Acetate- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Acetate- +# Enthalpy of formation: -0 kcal/mol -analytic -0.96597E+2 -0.34535E-1 0.19753E+4 0.38593E+2 0.3085E+2 # Range: 0-300 2 HAcetate + Ag+ = Ag(Acetate)2- + 2 H+ -llnl_gamma 4 log_k -8.8716 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ag(Acetate)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ag(Acetate)2- +# Enthalpy of formation: -0 kcal/mol -analytic -2.8207e+2 -5.3713e-2 9.5343e+3 1.0396e+2 1.4886e+2 # -Range: 0-300 2 HCO3- + Ag+ = Ag(CO3)2-3 + 2 H+ -llnl_gamma 4 log_k -18.5062 - -delta_H 1.34306 kJ/mol # Calculated enthalpy of reaction Ag(CO3)2-3 -# Enthalpy of formation: -304.2 kcal/mol + -delta_H 1.34306 kJ/mol # Calculated enthalpy of reaction Ag(CO3)2-3 +# Enthalpy of formation: -304.2 kcal/mol -analytic -1.6671e+2 -4.5571e-2 3.719e+3 6.0341e+1 5.808e+1 # -Range: 0-300 Ag+ + HAcetate = AgAcetate + H+ -llnl_gamma 3 log_k -4.0264 - -delta_H -3.4518 kJ/mol # Calculated enthalpy of reaction AgAcetate -# Enthalpy of formation: -91.65 kcal/mol + -delta_H -3.4518 kJ/mol # Calculated enthalpy of reaction AgAcetate +# Enthalpy of formation: -91.65 kcal/mol -analytic 6.9069e+0 -1.9415e-3 -1.9953e+3 -2.6175e+0 2.5092e+5 # -Range: 0-300 HCO3- + Ag+ = AgCO3- + H+ -llnl_gamma 4 log_k -7.6416 - -delta_H -8.27177 kJ/mol # Calculated enthalpy of reaction AgCO3- -# Enthalpy of formation: -141.6 kcal/mol + -delta_H -8.27177 kJ/mol # Calculated enthalpy of reaction AgCO3- +# Enthalpy of formation: -141.6 kcal/mol -analytic 6.5598e+0 -1.6477e-4 -4.7079e+2 -5.0807e+0 -7.3484e+0 # -Range: 0-300 Cl- + Ag+ = AgCl -llnl_gamma 3 log_k 3.2971 - -delta_H -15.1126 kJ/mol # Calculated enthalpy of reaction AgCl -# Enthalpy of formation: -18.27 kcal/mol + -delta_H -15.1126 kJ/mol # Calculated enthalpy of reaction AgCl +# Enthalpy of formation: -18.27 kcal/mol -analytic 1.0904e+2 3.5492e-2 -1.8455e+3 -4.4502e+1 -2.883e+1 # -Range: 0-300 2 Cl- + Ag+ = AgCl2- -llnl_gamma 4 log_k 5.2989 - -delta_H -27.3592 kJ/mol # Calculated enthalpy of reaction AgCl2- -# Enthalpy of formation: -61.13 kcal/mol + -delta_H -27.3592 kJ/mol # Calculated enthalpy of reaction AgCl2- +# Enthalpy of formation: -61.13 kcal/mol -analytic 9.2164e+1 4.0261e-2 -1.6597e+2 -3.9721e+1 -2.6171e+0 # -Range: 0-300 3 Cl- + Ag+ = AgCl3-2 -llnl_gamma 4 log_k 5.131 - -delta_H -47.7645 kJ/mol # Calculated enthalpy of reaction AgCl3-2 -# Enthalpy of formation: -105.94 kcal/mol + -delta_H -47.7645 kJ/mol # Calculated enthalpy of reaction AgCl3-2 +# Enthalpy of formation: -105.94 kcal/mol -analytic 4.3732e+0 2.9568e-2 3.9818e+3 -8.6428e+0 6.2131e+1 # -Range: 0-300 4 Cl- + Ag+ = AgCl4-3 -llnl_gamma 4 log_k 3.805 - -delta_H -32.4804 kJ/mol # Calculated enthalpy of reaction AgCl4-3 -# Enthalpy of formation: -142.22 kcal/mol + -delta_H -32.4804 kJ/mol # Calculated enthalpy of reaction AgCl4-3 +# Enthalpy of formation: -142.22 kcal/mol -analytic -1.6176e+1 2.9523e-2 0e+0 0e+0 9.9602e+5 # -Range: 0-300 F- + Ag+ = AgF -llnl_gamma 3 log_k -0.1668 - -delta_H -9.298 kJ/mol # Calculated enthalpy of reaction AgF -# Enthalpy of formation: -238.895 kJ/mol + -delta_H -9.298 kJ/mol # Calculated enthalpy of reaction AgF +# Enthalpy of formation: -238.895 kJ/mol -analytic -6.6024e+1 -2.235e-2 1.9514e+3 2.6663e+1 3.316e+1 # -Range: 0-200 NO3- + Ag+ = AgNO3 -llnl_gamma 3 log_k -0.1979 - -delta_H 4.45178 kJ/mol # Calculated enthalpy of reaction AgNO3 -# Enthalpy of formation: -23.09 kcal/mol + -delta_H 4.45178 kJ/mol # Calculated enthalpy of reaction AgNO3 +# Enthalpy of formation: -23.09 kcal/mol -analytic 7.3866e+1 2.605e-2 -1.5923e+3 -3.0904e+1 -2.4868e+1 # -Range: 0-300 2 HAcetate + Al+3 = Al(Acetate)2+ + 2 H+ -llnl_gamma 4 log_k -5.595 - -delta_H -46.8566 kJ/mol # Calculated enthalpy of reaction Al(Acetate)2+ -# Enthalpy of formation: -372.08 kcal/mol + -delta_H -46.8566 kJ/mol # Calculated enthalpy of reaction Al(Acetate)2+ +# Enthalpy of formation: -372.08 kcal/mol -analytic -4.2528e+1 2.1431e-3 3.1658e+2 1.1585e+1 5.8604e+5 # -Range: 0-300 2 H2O + Al+3 = Al(OH)2+ + 2 H+ -llnl_gamma 4 log_k -10.5945 - -delta_H 98.2822 kJ/mol # Calculated enthalpy of reaction Al(OH)2+ -# Enthalpy of formation: -241.825 kcal/mol + -delta_H 98.2822 kJ/mol # Calculated enthalpy of reaction Al(OH)2+ +# Enthalpy of formation: -241.825 kcal/mol -analytic 4.4036e+1 2.0168e-2 -5.5455e+3 -1.6987e+1 -8.6545e+1 # -Range: 0-300 2 SO4-2 + Al+3 = Al(SO4)2- -llnl_gamma 4 log_k 4.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction Al(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Al(SO4)2- +# Enthalpy of formation: -0 kcal/mol 28 H2O + 13 Al+3 = Al13O4(OH)24+7 + 32 H+ -llnl_gamma 6 log_k -98.73 - -delta_H 0 # Not possible to calculate enthalpy of reaction Al13O4(OH)24+7 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Al13O4(OH)24+7 +# Enthalpy of formation: -0 kcal/mol 2 H2O + 2 Al+3 = Al2(OH)2+4 + 2 H+ -llnl_gamma 5.5 log_k -7.6902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Al2(OH)2+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Al2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol 4 H2O + 3 Al+3 = Al3(OH)4+5 + 4 H+ -llnl_gamma 6 log_k -13.8803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Al3(OH)4+5 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Al3(OH)4+5 +# Enthalpy of formation: -0 kcal/mol Al+3 + HAcetate = AlAcetate+2 + H+ -llnl_gamma 4.5 log_k -2.6923 - -delta_H -18.1962 kJ/mol # Calculated enthalpy of reaction AlAcetate+2 -# Enthalpy of formation: -249.13 kcal/mol + -delta_H -18.1962 kJ/mol # Calculated enthalpy of reaction AlAcetate+2 +# Enthalpy of formation: -249.13 kcal/mol -analytic -1.9847e+1 2.0058e-3 -2.3653e+2 5.5454e+0 3.2362e+5 # -Range: 0-300 F- + Al+3 = AlF+2 -llnl_gamma 4.5 log_k 7 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlF+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AlF+2 +# Enthalpy of formation: -0 kcal/mol 2 F- + Al+3 = AlF2+ -llnl_gamma 4 log_k 12.6 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlF2+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AlF2+ +# Enthalpy of formation: -0 kcal/mol 3 F- + Al+3 = AlF3 -llnl_gamma 3 log_k 16.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlF3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AlF3 +# Enthalpy of formation: -0 kcal/mol 4 F- + Al+3 = AlF4- -llnl_gamma 4 log_k 19.1 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlF4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AlF4- +# Enthalpy of formation: -0 kcal/mol HPO4-2 + H+ + Al+3 = AlH2PO4+2 -llnl_gamma 4.5 log_k 3.1 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlH2PO4+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AlH2PO4+2 +# Enthalpy of formation: -0 kcal/mol HPO4-2 + Al+3 = AlHPO4+ -llnl_gamma 4 log_k 7.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlHPO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AlHPO4+ +# Enthalpy of formation: -0 kcal/mol 2 H2O + Al+3 = AlO2- + 4 H+ -llnl_gamma 4 log_k -22.8833 - -delta_H 180.899 kJ/mol # Calculated enthalpy of reaction AlO2- -# Enthalpy of formation: -222.079 kcal/mol + -delta_H 180.899 kJ/mol # Calculated enthalpy of reaction AlO2- +# Enthalpy of formation: -222.079 kcal/mol -analytic 1.0803e+1 -3.4379e-3 -9.7391e+3 0e+0 0e+0 # -Range: 0-300 H2O + Al+3 = AlOH+2 + H+ -llnl_gamma 4.5 log_k -4.9571 - -delta_H 49.798 kJ/mol # Calculated enthalpy of reaction AlOH+2 -# Enthalpy of formation: -185.096 kcal/mol + -delta_H 49.798 kJ/mol # Calculated enthalpy of reaction AlOH+2 +# Enthalpy of formation: -185.096 kcal/mol -analytic -2.6224e-1 8.8816e-3 -1.8686e+3 -4.3195e-1 -2.9158e+1 # -Range: 0-300 SO4-2 + Al+3 = AlSO4+ -llnl_gamma 4 log_k 3.01 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlSO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AlSO4+ +# Enthalpy of formation: -0 kcal/mol 2 HCO3- + Am+3 = Am(CO3)2- + 2 H+ -llnl_gamma 4 log_k -8.3868 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)2- +# Enthalpy of formation: -0 kcal/mol 3 HCO3- + Am+3 = Am(CO3)3-3 + 3 H+ -llnl_gamma 4 log_k -15.8302 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)3-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)3-3 +# Enthalpy of formation: -0 kcal/mol 5 HCO3- + Am+4 = Am(CO3)5-6 + 5 H+ -llnl_gamma 4 log_k -12.409 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)5-6 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)5-6 +# Enthalpy of formation: -0 kcal/mol 2 H2O + Am+3 = Am(OH)2+ + 2 H+ -llnl_gamma 4 log_k -14.1145 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)2+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)2+ +# Enthalpy of formation: -0 kcal/mol 3 H2O + Am+3 = Am(OH)3 + 3 H+ -llnl_gamma 3 log_k -25.7218 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Am+3 = Am(SO4)2- -llnl_gamma 4 log_k 5.2407 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(SO4)2- +# Enthalpy of formation: -0 kcal/mol HCO3- + Am+3 = AmCO3+ + H+ -llnl_gamma 4 log_k -2.5434 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmCO3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AmCO3+ +# Enthalpy of formation: -0 kcal/mol Cl- + Am+3 = AmCl+2 -llnl_gamma 4.5 log_k 1.0374 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmCl+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AmCl+2 +# Enthalpy of formation: -0 kcal/mol F- + Am+3 = AmF+2 -llnl_gamma 4.5 log_k 3.3601 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmF+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AmF+2 +# Enthalpy of formation: -0 kcal/mol 2 F- + Am+3 = AmF2+ -llnl_gamma 4 log_k 5.7204 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmF2+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AmF2+ +# Enthalpy of formation: -0 kcal/mol HPO4-2 + H+ + Am+3 = AmH2PO4+2 -llnl_gamma 4.5 log_k 11.4119 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmH2PO4+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AmH2PO4+2 +# Enthalpy of formation: -0 kcal/mol N3- + Am+3 = AmN3+2 -llnl_gamma 4.5 log_k 1.6699 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmN3+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AmN3+2 +# Enthalpy of formation: -0 kcal/mol NO3- + Am+3 = AmNO3+2 -llnl_gamma 4.5 log_k 1.3104 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmNO3+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AmNO3+2 +# Enthalpy of formation: -0 kcal/mol H2O + Am+3 = AmOH+2 + H+ -llnl_gamma 4.5 log_k -6.4072 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmOH+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AmOH+2 +# Enthalpy of formation: -0 kcal/mol SO4-2 + Am+3 = AmSO4+ -llnl_gamma 4 log_k 3.7703 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmSO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AmSO4+ +# Enthalpy of formation: -0 kcal/mol H2AsO3- + H+ = As(OH)3 -llnl_gamma 3 log_k 9.2048 - -delta_H -27.4054 kJ/mol # Calculated enthalpy of reaction As(OH)3 -# Enthalpy of formation: -742.2 kJ/mol + -delta_H -27.4054 kJ/mol # Calculated enthalpy of reaction As(OH)3 +# Enthalpy of formation: -742.2 kJ/mol -analytic 1.302e+2 4.7513e-2 -1.1999e+3 -5.2993e+1 -2.0422e+1 # -Range: 0-200 H2AsO3- = AsO2- + H2O -llnl_gamma 4 log_k 0.0111 - -delta_H 0 # Not possible to calculate enthalpy of reaction AsO2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AsO2- +# Enthalpy of formation: -0 kcal/mol -analytic -2.1509e+1 -1.768e-2 -1.9261e+1 1.0841e+1 -2.9404e-1 # -Range: 0-300 H2AsO3- = AsO2OH-2 + H+ -llnl_gamma 4 log_k -11.0171 - -delta_H 25.514 kJ/mol # Calculated enthalpy of reaction AsO2OH-2 -# Enthalpy of formation: -164.742 kcal/mol + -delta_H 25.514 kJ/mol # Calculated enthalpy of reaction AsO2OH-2 +# Enthalpy of formation: -164.742 kcal/mol -analytic 1.4309e+2 1.862e-2 -6.8596e+3 -5.5222e+1 -1.0708e+2 # -Range: 0-300 H2AsO4- + F- = AsO3F-2 + H2O -llnl_gamma 4 log_k 40.2451 - -delta_H 0 # Not possible to calculate enthalpy of reaction AsO3F-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AsO3F-2 +# Enthalpy of formation: -0 kcal/mol H2AsO4- = AsO4-3 + 2 H+ -llnl_gamma 4 log_k -18.3604 - -delta_H 21.4198 kJ/mol # Calculated enthalpy of reaction AsO4-3 -# Enthalpy of formation: -888.14 kJ/mol + -delta_H 21.4198 kJ/mol # Calculated enthalpy of reaction AsO4-3 +# Enthalpy of formation: -888.14 kJ/mol -analytic -2.4979e+1 -1.2761e-2 2.8369e+3 3.4878e+0 -6.8736e+5 # -Range: 0-300 2 HAcetate + Au+ = Au(Acetate)2- + 2 H+ -llnl_gamma 4 log_k -9.0013 - -delta_H -8.91192 kJ/mol # Calculated enthalpy of reaction Au(Acetate)2- -# Enthalpy of formation: -186.75 kcal/mol + -delta_H -8.91192 kJ/mol # Calculated enthalpy of reaction Au(Acetate)2- +# Enthalpy of formation: -186.75 kcal/mol -analytic -2.2338e+2 -4.6312e-2 7.0942e+3 8.2606e+1 1.1076e+2 # -Range: 0-300 Au+ + HAcetate = AuAcetate + H+ -llnl_gamma 3 log_k -4.3174 - -delta_H 0.87864 kJ/mol # Calculated enthalpy of reaction AuAcetate -# Enthalpy of formation: -68.31 kcal/mol + -delta_H 0.87864 kJ/mol # Calculated enthalpy of reaction AuAcetate +# Enthalpy of formation: -68.31 kcal/mol -analytic -1.1812e+0 -4.112e-3 -1.4752e+3 4.5665e-1 1.7019e+5 # -Range: 0-300 2 B(OH)3 = B2O(OH)5- + H+ -llnl_gamma 4 log_k -18.6851 - -delta_H 0 # Not possible to calculate enthalpy of reaction B2O(OH)5- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction B2O(OH)5- +# Enthalpy of formation: -0 kcal/mol 2 F- + H+ + B(OH)3 = BF2(OH)2- + H2O -llnl_gamma 4 log_k 6.6174 - -delta_H 0 # Not possible to calculate enthalpy of reaction BF2(OH)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction BF2(OH)2- +# Enthalpy of formation: -0 kcal/mol 3 F- + 2 H+ + B(OH)3 = BF3OH- + 2 H2O -llnl_gamma 4 log_k 13.1908 - -delta_H -178.577 kJ/mol # Calculated enthalpy of reaction BF3OH- -# Enthalpy of formation: -403.317 kcal/mol + -delta_H -178.577 kJ/mol # Calculated enthalpy of reaction BF3OH- +# Enthalpy of formation: -403.317 kcal/mol -analytic 3.3411e+2 -3.7303e-2 -8.6507e+3 -1.1345e+2 -1.3508e+2 # -Range: 0-300 4 F- + 3 H+ + B(OH)3 = BF4- + 3 H2O -llnl_gamma 4 log_k 18.0049 - -delta_H -16.4473 kJ/mol # Calculated enthalpy of reaction BF4- -# Enthalpy of formation: -376.4 kcal/mol + -delta_H -16.4473 kJ/mol # Calculated enthalpy of reaction BF4- +# Enthalpy of formation: -376.4 kcal/mol -analytic 2.5491e+2 1.0443e-1 -3.3332e+3 -1.0378e+2 -5.2087e+1 # -Range: 0-300 B(OH)3 = BO2- + H+ + H2O -llnl_gamma 4 log_k -9.2449 - -delta_H 16.3302 kJ/mol # Calculated enthalpy of reaction BO2- -# Enthalpy of formation: -184.6 kcal/mol + -delta_H 16.3302 kJ/mol # Calculated enthalpy of reaction BO2- +# Enthalpy of formation: -184.6 kcal/mol -analytic -1.05e+2 -3.3447e-2 1.4706e+3 4.0724e+1 2.2978e+1 # -Range: 0-300 2 HAcetate + Ba+2 = Ba(Acetate)2 + 2 H+ -llnl_gamma 3 log_k -8.0118 - -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Ba(Acetate)2 -# Enthalpy of formation: -358.01 kcal/mol + -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Ba(Acetate)2 +# Enthalpy of formation: -358.01 kcal/mol -analytic -1.4566e+1 3.1394e-4 -3.9564e+3 5.1906e+0 6.1407e+5 # -Range: 0-300 O_phthalate-2 + Ba+2 = Ba(O_phthalate) -llnl_gamma 3 log_k 2.33 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ba(O_phthalate) -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ba(O_phthalate) +# Enthalpy of formation: -0 kcal/mol H2O + Ba+2 + B(OH)3 = BaB(OH)4+ + H+ -llnl_gamma 4 log_k -7.8012 - -delta_H 0 # Not possible to calculate enthalpy of reaction BaB(OH)4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction BaB(OH)4+ +# Enthalpy of formation: -0 kcal/mol Ba+2 + HAcetate = BaAcetate+ + H+ -llnl_gamma 4 log_k -3.7677 - -delta_H 7.322 kJ/mol # Calculated enthalpy of reaction BaAcetate+ -# Enthalpy of formation: -242.85 kcal/mol + -delta_H 7.322 kJ/mol # Calculated enthalpy of reaction BaAcetate+ +# Enthalpy of formation: -242.85 kcal/mol -analytic -1.5623e+1 2.9282e-3 -3.9534e+2 4.3959e+0 1.2829e+5 # -Range: 0-300 HCO3- + Ba+2 = BaCO3 + H+ -llnl_gamma 3 log_k -7.6834 - -delta_H 31.5808 kJ/mol # Calculated enthalpy of reaction BaCO3 -# Enthalpy of formation: -285.85 kcal/mol + -delta_H 31.5808 kJ/mol # Calculated enthalpy of reaction BaCO3 +# Enthalpy of formation: -285.85 kcal/mol -analytic 2.1878e+2 5.2368e-2 -8.2472e+3 -8.6644e+1 -1.2875e+2 # -Range: 0-300 Cl- + Ba+2 = BaCl+ -llnl_gamma 4 log_k -0.4977 - -delta_H 11.142 kJ/mol # Calculated enthalpy of reaction BaCl+ -# Enthalpy of formation: -165.77 kcal/mol + -delta_H 11.142 kJ/mol # Calculated enthalpy of reaction BaCl+ +# Enthalpy of formation: -165.77 kcal/mol -analytic 1.1016e+2 4.2325e-2 -2.8039e+3 -4.601e+1 -4.3785e+1 # -Range: 0-300 F- + Ba+2 = BaF+ -llnl_gamma 4 log_k -0.1833 - -delta_H 8.95376 kJ/mol # Calculated enthalpy of reaction BaF+ -# Enthalpy of formation: -206.51 kcal/mol + -delta_H 8.95376 kJ/mol # Calculated enthalpy of reaction BaF+ +# Enthalpy of formation: -206.51 kcal/mol -analytic 1.0349e+2 4.0336e-2 -2.5195e+3 -4.3334e+1 -3.9346e+1 # -Range: 0-300 NO3- + Ba+2 = BaNO3+ -llnl_gamma 4 log_k 0.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction BaNO3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction BaNO3+ +# Enthalpy of formation: -0 kcal/mol H2O + Ba+2 = BaOH+ + H+ -llnl_gamma 4 log_k -13.47 - -delta_H 0 # Not possible to calculate enthalpy of reaction BaOH+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction BaOH+ +# Enthalpy of formation: -0 kcal/mol 2 HAcetate + Be+2 = Be(Acetate)2 + 2 H+ -llnl_gamma 3 log_k -6.8023 - -delta_H -52.4255 kJ/mol # Calculated enthalpy of reaction Be(Acetate)2 -# Enthalpy of formation: -336.23 kcal/mol + -delta_H -52.4255 kJ/mol # Calculated enthalpy of reaction Be(Acetate)2 +# Enthalpy of formation: -336.23 kcal/mol -analytic -3.5242e+1 5.1285e-3 -4.8914e+2 8.2862e+0 7.1774e+5 # -Range: 0-300 Be+2 + HAcetate = BeAcetate+ + H+ -llnl_gamma 4 log_k -3.1079 - -delta_H -22.761 kJ/mol # Calculated enthalpy of reaction BeAcetate+ -# Enthalpy of formation: -213.04 kcal/mol + -delta_H -22.761 kJ/mol # Calculated enthalpy of reaction BeAcetate+ +# Enthalpy of formation: -213.04 kcal/mol -analytic -1.9418e+1 5.2172e-4 -8.5071e+1 5.2755e+0 3.0215e+5 # -Range: 0-300 2 H2O + Be+2 = BeO2-2 + 4 H+ -llnl_gamma 4 log_k -32.161 - -delta_H 163.737 kJ/mol # Calculated enthalpy of reaction BeO2-2 -# Enthalpy of formation: -189 kcal/mol + -delta_H 163.737 kJ/mol # Calculated enthalpy of reaction BeO2-2 +# Enthalpy of formation: -189 kcal/mol -analytic 7.086e+0 -3.8474e-2 -1.14e+4 4.2138e+0 -1.7789e+2 # -Range: 0-300 2 H+ + 2 Br- + 0.5 O2 = Br2 + H2O -llnl_gamma 3 log_k 5.6834 - -delta_H 0 # Not possible to calculate enthalpy of reaction Br2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Br2 +# Enthalpy of formation: -0 kcal/mol HCO3- + H+ = CO2 + H2O -CO2_llnl_gamma log_k 6.3447 - -delta_H -9.7027 kJ/mol # Calculated enthalpy of reaction CO2 -# Enthalpy of formation: -98.9 kcal/mol + -delta_H -9.7027 kJ/mol # Calculated enthalpy of reaction CO2 +# Enthalpy of formation: -98.9 kcal/mol -analytic -1.0534e+1 2.1746e-2 2.5216e+3 7.9125e-1 3.9351e+1 # -Range: 0-300 HCO3- = CO3-2 + H+ -llnl_gamma 4.5 log_k -10.3288 - -delta_H 14.6984 kJ/mol # Calculated enthalpy of reaction CO3-2 -# Enthalpy of formation: -161.385 kcal/mol + -delta_H 14.6984 kJ/mol # Calculated enthalpy of reaction CO3-2 +# Enthalpy of formation: -161.385 kcal/mol -analytic -6.9958e+1 -3.3526e-2 -7.0846e+1 2.8224e+1 -1.0849e+0 # -Range: 0-300 2 HAcetate + Ca+2 = Ca(Acetate)2 + 2 H+ -llnl_gamma 3 log_k -7.3814 - -delta_H -2.7196 kJ/mol # Calculated enthalpy of reaction Ca(Acetate)2 -# Enthalpy of formation: -362.65 kcal/mol + -delta_H -2.7196 kJ/mol # Calculated enthalpy of reaction Ca(Acetate)2 +# Enthalpy of formation: -362.65 kcal/mol -analytic -1.032e+1 4.0012e-3 -3.6281e+3 2.4421e+0 7.0175e+5 # -Range: 0-300 O_phthalate-2 + Ca+2 = Ca(O_phthalate) -llnl_gamma 3 log_k 2.42 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca(O_phthalate) -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca(O_phthalate) +# Enthalpy of formation: -0 kcal/mol H2O + Ca+2 + B(OH)3 = CaB(OH)4+ + H+ -llnl_gamma 4 log_k -7.4222 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaB(OH)4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CaB(OH)4+ +# Enthalpy of formation: -0 kcal/mol Ca+2 + HAcetate = CaAcetate+ + H+ -llnl_gamma 4 log_k -3.8263 - -delta_H 1.17152 kJ/mol # Calculated enthalpy of reaction CaAcetate+ -# Enthalpy of formation: -245.62 kcal/mol + -delta_H 1.17152 kJ/mol # Calculated enthalpy of reaction CaAcetate+ +# Enthalpy of formation: -245.62 kcal/mol -analytic -8.8826e+0 3.1672e-3 -1.0764e+3 2.0526e+0 2.3599e+5 # -Range: 0-300 HCO3- + Ca+2 = CaCO3 + H+ -llnl_gamma 3 log_k -7.0017 - -delta_H 30.5767 kJ/mol # Calculated enthalpy of reaction CaCO3 -# Enthalpy of formation: -287.39 kcal/mol + -delta_H 30.5767 kJ/mol # Calculated enthalpy of reaction CaCO3 +# Enthalpy of formation: -287.39 kcal/mol -analytic 2.3045e+2 5.535e-2 -8.5056e+3 -9.1096e+1 -1.3279e+2 # -Range: 0-300 Cl- + Ca+2 = CaCl+ -llnl_gamma 4 log_k -0.6956 - -delta_H 2.02087 kJ/mol # Calculated enthalpy of reaction CaCl+ -# Enthalpy of formation: -169.25 kcal/mol + -delta_H 2.02087 kJ/mol # Calculated enthalpy of reaction CaCl+ +# Enthalpy of formation: -169.25 kcal/mol -analytic 8.1498e+1 3.8387e-2 -1.3763e+3 -3.5968e+1 -2.1501e+1 # -Range: 0-300 2 Cl- + Ca+2 = CaCl2 -llnl_gamma 3 log_k -0.6436 - -delta_H -5.8325 kJ/mol # Calculated enthalpy of reaction CaCl2 -# Enthalpy of formation: -211.06 kcal/mol + -delta_H -5.8325 kJ/mol # Calculated enthalpy of reaction CaCl2 +# Enthalpy of formation: -211.06 kcal/mol -analytic 1.8178e+2 7.691e-2 -3.1088e+3 -7.876e+1 -4.8563e+1 # -Range: 0-300 F- + Ca+2 = CaF+ -llnl_gamma 4 log_k 0.6817 - -delta_H 5.6484 kJ/mol # Calculated enthalpy of reaction CaF+ -# Enthalpy of formation: -208.6 kcal/mol + -delta_H 5.6484 kJ/mol # Calculated enthalpy of reaction CaF+ +# Enthalpy of formation: -208.6 kcal/mol -analytic 7.8058e+1 3.8276e-2 -1.3289e+3 -3.4071e+1 -2.0759e+1 # -Range: 0-300 HPO4-2 + H+ + Ca+2 = CaH2PO4+ -llnl_gamma 4 log_k 1.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaH2PO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CaH2PO4+ +# Enthalpy of formation: -0 kcal/mol HCO3- + Ca+2 = CaHCO3+ -llnl_gamma 4 log_k 1.0467 - -delta_H 1.45603 kJ/mol # Calculated enthalpy of reaction CaHCO3+ -# Enthalpy of formation: -294.35 kcal/mol + -delta_H 1.45603 kJ/mol # Calculated enthalpy of reaction CaHCO3+ +# Enthalpy of formation: -294.35 kcal/mol -analytic 5.5985e+1 3.4639e-2 -3.6972e+2 -2.5864e+1 -5.7859e+0 # -Range: 0-300 HPO4-2 + Ca+2 = CaHPO4 -llnl_gamma 3 log_k 2.74 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaHPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CaHPO4 +# Enthalpy of formation: -0 kcal/mol NO3- + Ca+2 = CaNO3+ -llnl_gamma 4 log_k 0.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaNO3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CaNO3+ +# Enthalpy of formation: -0 kcal/mol H2O + Ca+2 = CaOH+ + H+ -llnl_gamma 4 log_k -12.85 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaOH+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CaOH+ +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Ca+2 = CaP2O7-2 + H2O -llnl_gamma 4 log_k 3.0537 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaP2O7-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CaP2O7-2 +# Enthalpy of formation: -0 kcal/mol HPO4-2 + Ca+2 = CaPO4- + H+ -llnl_gamma 4 log_k -5.8618 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaPO4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CaPO4- +# Enthalpy of formation: -0 kcal/mol SO4-2 + Ca+2 = CaSO4 -llnl_gamma 3 log_k 2.1111 - -delta_H 5.4392 kJ/mol # Calculated enthalpy of reaction CaSO4 -# Enthalpy of formation: -345.9 kcal/mol + -delta_H 5.4392 kJ/mol # Calculated enthalpy of reaction CaSO4 +# Enthalpy of formation: -345.9 kcal/mol -analytic 2.8618e+2 8.4084e-2 -7.688e+3 -1.1449e+2 -1.2005e+2 # -Range: 0-300 2 HAcetate + Cd+2 = Cd(Acetate)2 + 2 H+ -llnl_gamma 3 log_k -6.3625 - -delta_H -17.4891 kJ/mol # Calculated enthalpy of reaction Cd(Acetate)2 -# Enthalpy of formation: -254.52 kcal/mol + -delta_H -17.4891 kJ/mol # Calculated enthalpy of reaction Cd(Acetate)2 +# Enthalpy of formation: -254.52 kcal/mol -analytic -1.9344e+1 2.5894e-3 -3.2847e+3 5.8489e+0 7.8041e+5 # -Range: 0-300 3 HAcetate + Cd+2 = Cd(Acetate)3- + 3 H+ -llnl_gamma 4 log_k -10.8558 - -delta_H -40.0409 kJ/mol # Calculated enthalpy of reaction Cd(Acetate)3- -# Enthalpy of formation: -376.01 kcal/mol + -delta_H -40.0409 kJ/mol # Calculated enthalpy of reaction Cd(Acetate)3- +# Enthalpy of formation: -376.01 kcal/mol -analytic 4.829e+1 -3.4317e-3 -1.5122e+4 -1.3203e+1 2.2479e+6 # -Range: 0-300 4 HAcetate + Cd+2 = Cd(Acetate)4-2 + 4 H+ -llnl_gamma 4 log_k -16.9163 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Acetate)4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Acetate)4-2 +# Enthalpy of formation: -0 kcal/mol 2 Cyanide- + Cd+2 = Cd(Cyanide)2 -llnl_gamma 3 log_k 10.3551 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)2 - # Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)2 + # Enthalpy of formation: -0 kcal/mol 3 Cyanide- + Cd+2 = Cd(Cyanide)3- -llnl_gamma 4 log_k 14.8191 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)3- - # Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)3- + # Enthalpy of formation: -0 kcal/mol 4 Cyanide- + Cd+2 = Cd(Cyanide)4-2 -llnl_gamma 4 log_k 18.267 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)4-2 - # Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)4-2 + # Enthalpy of formation: -0 kcal/mol 2 HCO3- + Cd+2 = Cd(CO3)2-2 + 2 H+ -llnl_gamma 4 log_k -14.2576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(CO3)2-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(CO3)2-2 +# Enthalpy of formation: -0 kcal/mol 2 N3- + Cd+2 = Cd(N3)2 -llnl_gamma 0 log_k 2.4606 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)2 +# Enthalpy of formation: -0 kcal/mol 3 N3- + Cd+2 = Cd(N3)3- -llnl_gamma 4 log_k 3.1263 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)3- +# Enthalpy of formation: -0 kcal/mol 4 N3- + Cd+2 = Cd(N3)4-2 -llnl_gamma 4 log_k 3.4942 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)4-2 +# Enthalpy of formation: -0 kcal/mol NH3 + Cd+2 = Cd(NH3)+2 -llnl_gamma 4.5 log_k 2.5295 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(NH3)+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(NH3)+2 +# Enthalpy of formation: -0 kcal/mol 2 NH3 + Cd+2 = Cd(NH3)2+2 -llnl_gamma 4.5 log_k 4.876 - -delta_H -27.6533 kJ/mol # Calculated enthalpy of reaction Cd(NH3)2+2 -# Enthalpy of formation: -266.225 kJ/mol + -delta_H -27.6533 kJ/mol # Calculated enthalpy of reaction Cd(NH3)2+2 +# Enthalpy of formation: -266.225 kJ/mol -analytic 1.0738e+2 1.6071e-3 -3.2536e+3 -3.7202e+1 -5.0801e+1 # -Range: 0-300 4 NH3 + Cd+2 = Cd(NH3)4+2 -llnl_gamma 4.5 log_k 7.2914 - -delta_H -49.0684 kJ/mol # Calculated enthalpy of reaction Cd(NH3)4+2 -# Enthalpy of formation: -450.314 kJ/mol + -delta_H -49.0684 kJ/mol # Calculated enthalpy of reaction Cd(NH3)4+2 +# Enthalpy of formation: -450.314 kJ/mol -analytic 1.567e+2 -9.4949e-3 -5.0986e+3 -5.2316e+1 -7.9603e+1 # -Range: 0-300 2 H2O + Cd+2 = Cd(OH)2 + 2 H+ -llnl_gamma 3 log_k -20.3402 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)2 +# Enthalpy of formation: -0 kcal/mol 3 H2O + Cd+2 = Cd(OH)3- + 3 H+ -llnl_gamma 4 log_k -33.2852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)3- +# Enthalpy of formation: -0 kcal/mol 4 H2O + Cd+2 = Cd(OH)4-2 + 4 H+ -llnl_gamma 4 log_k -47.3303 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)4-2 +# Enthalpy of formation: -0 kcal/mol H2O + Cl- + Cd+2 = Cd(OH)Cl + H+ -llnl_gamma 3 log_k -7.4328 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)Cl -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)Cl +# Enthalpy of formation: -0 kcal/mol 2 Thiocyanate- + Cd+2 = Cd(Thiocyanate)2 -llnl_gamma 3 log_k 1.8649 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)2 +# Enthalpy of formation: -0 kcal/mol 3 Thiocyanate- + Cd+2 = Cd(Thiocyanate)3- -llnl_gamma 4 log_k 1.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)3- +# Enthalpy of formation: -0 kcal/mol 2 Cd+2 + H2O = Cd2OH+3 + H+ -llnl_gamma 5 log_k -9.3851 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd2OH+3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd2OH+3 +# Enthalpy of formation: -0 kcal/mol 4 H2O + 4 Cd+2 = Cd4(OH)4+4 + 4 H+ -llnl_gamma 5.5 log_k -362.1263 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd4(OH)4+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd4(OH)4+4 +# Enthalpy of formation: -0 kcal/mol Cd+2 + Br- = CdBr+ -llnl_gamma 4 log_k 2.1424 - -delta_H -3.35588 kJ/mol # Calculated enthalpy of reaction CdBr+ -# Enthalpy of formation: -200.757 kJ/mol + -delta_H -3.35588 kJ/mol # Calculated enthalpy of reaction CdBr+ +# Enthalpy of formation: -200.757 kJ/mol -analytic 1.4922e+2 5.0059e-2 -3.3035e+3 -6.0984e+1 -5.1593e+1 # -Range: 0-300 2 Br- + Cd+2 = CdBr2 -llnl_gamma 3 log_k 2.8614 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdBr2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CdBr2 +# Enthalpy of formation: -0 kcal/mol 3 Br- + Cd+2 = CdBr3- -llnl_gamma 4 log_k 3.0968 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdBr3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CdBr3- +# Enthalpy of formation: -0 kcal/mol Cd+2 + HAcetate = CdAcetate+ + H+ -llnl_gamma 4 log_k -2.8294 - -delta_H -7.02912 kJ/mol # Calculated enthalpy of reaction CdAcetate+ -# Enthalpy of formation: -135.92 kcal/mol + -delta_H -7.02912 kJ/mol # Calculated enthalpy of reaction CdAcetate+ +# Enthalpy of formation: -135.92 kcal/mol -analytic -8.8425e+0 1.7178e-3 -1.1758e+3 2.4435e+0 3.0321e+5 # -Range: 0-300 Cd+2 + Cyanide- = CdCyanide+ -llnl_gamma 4 log_k 5.3129 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdCyanide+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CdCyanide+ +# Enthalpy of formation: -0 kcal/mol HCO3- + Cd+2 = CdCO3 + H+ -llnl_gamma 3 log_k -7.3288 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdCO3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CdCO3 +# Enthalpy of formation: -0 kcal/mol Cl- + Cd+2 = CdCl+ -llnl_gamma 4 log_k 2.7059 - -delta_H 2.33843 kJ/mol # Calculated enthalpy of reaction CdCl+ -# Enthalpy of formation: -240.639 kJ/mol + -delta_H 2.33843 kJ/mol # Calculated enthalpy of reaction CdCl+ +# Enthalpy of formation: -240.639 kJ/mol 2 Cl- + Cd+2 = CdCl2 -llnl_gamma 3 log_k 3.3384 - -delta_H 5.1261 kJ/mol # Calculated enthalpy of reaction CdCl2 -# Enthalpy of formation: -404.931 kJ/mol + -delta_H 5.1261 kJ/mol # Calculated enthalpy of reaction CdCl2 +# Enthalpy of formation: -404.931 kJ/mol -analytic 1.4052e+2 4.9221e-2 -3.2625e+3 -5.6946e+1 -5.5451e+1 # -Range: 0-200 3 Cl- + Cd+2 = CdCl3- -llnl_gamma 4 log_k 2.7112 - -delta_H 15.9388 kJ/mol # Calculated enthalpy of reaction CdCl3- -# Enthalpy of formation: -561.198 kJ/mol + -delta_H 15.9388 kJ/mol # Calculated enthalpy of reaction CdCl3- +# Enthalpy of formation: -561.198 kJ/mol -analytic 3.5108e+2 1.0219e-1 -9.9103e+3 -1.3965e+2 -1.5474e+2 # -Range: 0-300 HCO3- + Cd+2 = CdHCO3+ -llnl_gamma 4 log_k 1.5 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdHCO3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CdHCO3+ +# Enthalpy of formation: -0 kcal/mol I- + Cd+2 = CdI+ -llnl_gamma 4 log_k 2.071 - -delta_H -9.02584 kJ/mol # Calculated enthalpy of reaction CdI+ -# Enthalpy of formation: -141.826 kJ/mol + -delta_H -9.02584 kJ/mol # Calculated enthalpy of reaction CdI+ +# Enthalpy of formation: -141.826 kJ/mol -analytic 1.5019e+2 5.032e-2 -3.081e+3 -6.1738e+1 -4.812e+1 # -Range: 0-300 2 I- + Cd+2 = CdI2 -llnl_gamma 3 log_k 3.4685 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdI2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CdI2 +# Enthalpy of formation: -0 kcal/mol 3 I- + Cd+2 = CdI3- -llnl_gamma 4 log_k 4.5506 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdI3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CdI3- +# Enthalpy of formation: -0 kcal/mol 4 I- + Cd+2 = CdI4-2 -llnl_gamma 4 log_k 5.3524 - -delta_H -38.8566 kJ/mol # Calculated enthalpy of reaction CdI4-2 -# Enthalpy of formation: -342.364 kJ/mol + -delta_H -38.8566 kJ/mol # Calculated enthalpy of reaction CdI4-2 +# Enthalpy of formation: -342.364 kJ/mol -analytic 4.3154e+2 1.4257e-1 -8.4464e+3 -1.7795e+2 -1.3193e+2 # -Range: 0-300 N3- + Cd+2 = CdN3+ -llnl_gamma 4 log_k 1.497 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdN3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CdN3+ +# Enthalpy of formation: -0 kcal/mol NO2- + Cd+2 = CdNO2+ -llnl_gamma 4 log_k 2.37 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdNO2+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CdNO2+ +# Enthalpy of formation: -0 kcal/mol H2O + Cd+2 = CdOH+ + H+ -llnl_gamma 4 log_k -10.0751 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdOH+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CdOH+ +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Cd+2 = CdP2O7-2 + H2O -llnl_gamma 4 log_k 4.8094 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdP2O7-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CdP2O7-2 +# Enthalpy of formation: -0 kcal/mol Thiocyanate- + Cd+2 = CdThiocyanate+ -llnl_gamma 4 log_k 1.3218 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdThiocyanate+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CdThiocyanate+ +# Enthalpy of formation: -0 kcal/mol SO4-2 + Cd+2 = CdSO4 -llnl_gamma 3 log_k 0.0028 - -delta_H 0.20436 kJ/mol # Calculated enthalpy of reaction CdSO4 -# Enthalpy of formation: -985.295 kJ/mol + -delta_H 0.20436 kJ/mol # Calculated enthalpy of reaction CdSO4 +# Enthalpy of formation: -985.295 kJ/mol -analytic -8.9926e+0 -1.9109e-3 2.7454e+2 3.4949e+0 4.6651e+0 # -Range: 0-200 SeO4-2 + Cd+2 = CdSeO4 -llnl_gamma 3 log_k 2.27 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdSeO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CdSeO4 +# Enthalpy of formation: -0 kcal/mol 2 HAcetate + Ce+3 = Ce(Acetate)2+ + 2 H+ -llnl_gamma 4 log_k -4.8159 - -delta_H -22.9702 kJ/mol # Calculated enthalpy of reaction Ce(Acetate)2+ -# Enthalpy of formation: -405.09 kcal/mol + -delta_H -22.9702 kJ/mol # Calculated enthalpy of reaction Ce(Acetate)2+ +# Enthalpy of formation: -405.09 kcal/mol -analytic -3.4653e+1 2.0716e-4 -6.34e+2 1.0678e+1 4.8922e+5 # -Range: 0-300 3 HAcetate + Ce+3 = Ce(Acetate)3 + 3 H+ -llnl_gamma 3 log_k -8.151 - -delta_H -38.7438 kJ/mol # Calculated enthalpy of reaction Ce(Acetate)3 -# Enthalpy of formation: -524.96 kcal/mol + -delta_H -38.7438 kJ/mol # Calculated enthalpy of reaction Ce(Acetate)3 +# Enthalpy of formation: -524.96 kcal/mol -analytic -2.3361e+1 2.3896e-3 -1.8035e+3 5.0888e+0 7.1021e+5 # -Range: 0-300 2 HCO3- + Ce+3 = Ce(CO3)2- + 2 H+ -llnl_gamma 4 log_k -8.1576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(CO3)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(CO3)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Ce+3 = Ce(HPO4)2- -llnl_gamma 4 log_k 8.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(HPO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(HPO4)2- +# Enthalpy of formation: -0 kcal/mol 2 H2O + Ce+4 = Ce(OH)2+2 + 2 H+ -llnl_gamma 4.5 log_k 2.0098 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)2+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)2+2 +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Ce+3 = Ce(PO4)2-3 + 2 H+ -llnl_gamma 4 log_k -6.1437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol 2 H2O + 2 Ce+4 = Ce2(OH)2+6 + 2 H+ -llnl_gamma 6 log_k 3.0098 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(OH)2+6 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(OH)2+6 +# Enthalpy of formation: -0 kcal/mol 5 H2O + 3 Ce+3 = Ce3(OH)5+4 + 5 H+ -llnl_gamma 5.5 log_k -33.4754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(OH)5+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(OH)5+4 +# Enthalpy of formation: -0 kcal/mol Ce+3 + Br- = CeBr+2 -llnl_gamma 4.5 log_k 0.3797 - -delta_H 3.0585 kJ/mol # Calculated enthalpy of reaction CeBr+2 -# Enthalpy of formation: -195.709 kcal/mol + -delta_H 3.0585 kJ/mol # Calculated enthalpy of reaction CeBr+2 +# Enthalpy of formation: -195.709 kcal/mol -analytic 7.579e+1 3.604e-2 -1.2647e+3 -3.3094e+1 -1.9757e+1 # -Range: 0-300 Ce+3 + HAcetate = CeAcetate+2 + H+ -llnl_gamma 4.5 log_k -2.0304 - -delta_H -12.0918 kJ/mol # Calculated enthalpy of reaction CeAcetate+2 -# Enthalpy of formation: -286.39 kcal/mol + -delta_H -12.0918 kJ/mol # Calculated enthalpy of reaction CeAcetate+2 +# Enthalpy of formation: -286.39 kcal/mol -analytic -1.608e+1 6.6239e-4 -6.0721e+2 5.0845e+0 2.9512e+5 # -Range: 0-300 HCO3- + Ce+3 = CeCO3+ + H+ -llnl_gamma 4 log_k -2.9284 - -delta_H 93.345 kJ/mol # Calculated enthalpy of reaction CeCO3+ -# Enthalpy of formation: -309.988 kcal/mol + -delta_H 93.345 kJ/mol # Calculated enthalpy of reaction CeCO3+ +# Enthalpy of formation: -309.988 kcal/mol -analytic 2.3292e+2 5.3153e-2 -7.118e+3 -9.2061e+1 -1.1114e+2 # -Range: 0-300 Cl- + Ce+3 = CeCl+2 -llnl_gamma 4.5 log_k 0.3086 - -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction CeCl+2 -# Enthalpy of formation: -203.8 kcal/mol + -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction CeCl+2 +# Enthalpy of formation: -203.8 kcal/mol -analytic 8.3534e+1 3.8166e-2 -2.0058e+3 -3.5504e+1 -3.1324e+1 # -Range: 0-300 2 Cl- + Ce+3 = CeCl2+ -llnl_gamma 4 log_k 0.0308 - -delta_H 20.7777 kJ/mol # Calculated enthalpy of reaction CeCl2+ -# Enthalpy of formation: -242.3 kcal/mol + -delta_H 20.7777 kJ/mol # Calculated enthalpy of reaction CeCl2+ +# Enthalpy of formation: -242.3 kcal/mol -analytic 2.3011e+2 8.1428e-2 -6.1292e+3 -9.4468e+1 -9.5708e+1 # -Range: 0-300 3 Cl- + Ce+3 = CeCl3 -llnl_gamma 3 log_k -0.3936 - -delta_H 15.4766 kJ/mol # Calculated enthalpy of reaction CeCl3 -# Enthalpy of formation: -283.5 kcal/mol + -delta_H 15.4766 kJ/mol # Calculated enthalpy of reaction CeCl3 +# Enthalpy of formation: -283.5 kcal/mol -analytic 4.4073e+2 1.2994e-1 -1.2308e+4 -1.7722e+2 -1.9218e+2 # -Range: 0-300 4 Cl- + Ce+3 = CeCl4- -llnl_gamma 4 log_k -0.7447 - -delta_H -1.95811 kJ/mol # Calculated enthalpy of reaction CeCl4- -# Enthalpy of formation: -327.6 kcal/mol + -delta_H -1.95811 kJ/mol # Calculated enthalpy of reaction CeCl4- +# Enthalpy of formation: -327.6 kcal/mol -analytic 5.223e+2 1.349e-1 -1.4859e+4 -2.0747e+2 -2.3201e+2 # -Range: 0-300 ClO4- + Ce+3 = CeClO4+2 -llnl_gamma 4.5 log_k 1.9102 - -delta_H -49.0197 kJ/mol # Calculated enthalpy of reaction CeClO4+2 -# Enthalpy of formation: -210.026 kcal/mol + -delta_H -49.0197 kJ/mol # Calculated enthalpy of reaction CeClO4+2 +# Enthalpy of formation: -210.026 kcal/mol -analytic -1.3609e+1 1.8115e-2 3.9869e+3 -1.3033e+0 6.2215e+1 # -Range: 0-300 F- + Ce+3 = CeF+2 -llnl_gamma 4.5 log_k 4.2221 - -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction CeF+2 -# Enthalpy of formation: -242 kcal/mol + -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction CeF+2 +# Enthalpy of formation: -242 kcal/mol -analytic 1.0303e+2 4.173e-2 -2.8424e+3 -4.1094e+1 -4.4383e+1 # -Range: 0-300 2 F- + Ce+3 = CeF2+ -llnl_gamma 4 log_k 7.2714 - -delta_H 15.0624 kJ/mol # Calculated enthalpy of reaction CeF2+ -# Enthalpy of formation: -324.1 kcal/mol + -delta_H 15.0624 kJ/mol # Calculated enthalpy of reaction CeF2+ +# Enthalpy of formation: -324.1 kcal/mol -analytic 2.5063e+2 8.5224e-2 -6.2219e+3 -1.0017e+2 -9.716e+1 # -Range: 0-300 3 F- + Ce+3 = CeF3 -llnl_gamma 3 log_k 9.5144 - -delta_H -6.0668 kJ/mol # Calculated enthalpy of reaction CeF3 -# Enthalpy of formation: -409.3 kcal/mol + -delta_H -6.0668 kJ/mol # Calculated enthalpy of reaction CeF3 +# Enthalpy of formation: -409.3 kcal/mol -analytic 4.6919e+2 1.3664e-1 -1.1745e+4 -1.8629e+2 -1.834e+2 # -Range: 0-300 4 F- + Ce+3 = CeF4- -llnl_gamma 4 log_k 11.3909 - -delta_H -45.6056 kJ/mol # Calculated enthalpy of reaction CeF4- -# Enthalpy of formation: -498.9 kcal/mol + -delta_H -45.6056 kJ/mol # Calculated enthalpy of reaction CeF4- +# Enthalpy of formation: -498.9 kcal/mol -analytic 5.3522e+2 1.3856e-1 -1.2722e+4 -2.1112e+2 -1.9868e+2 # -Range: 0-300 HPO4-2 + H+ + Ce+3 = CeH2PO4+2 -llnl_gamma 4.5 log_k 9.6684 - -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction CeH2PO4+2 -# Enthalpy of formation: -480.1 kcal/mol + -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction CeH2PO4+2 +# Enthalpy of formation: -480.1 kcal/mol -analytic 1.1338e+2 6.3771e-2 5.2908e+1 -4.9649e+1 7.9189e-1 # -Range: 0-300 HCO3- + Ce+3 = CeHCO3+2 -llnl_gamma 4.5 log_k 1.919 - -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction CeHCO3+2 -# Enthalpy of formation: -330.2 kcal/mol + -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction CeHCO3+2 +# Enthalpy of formation: -330.2 kcal/mol -analytic 4.4441e+1 3.2077e-2 -3.0714e+2 -2.0622e+1 -4.806e+0 # -Range: 0-300 HPO4-2 + Ce+3 = CeHPO4+ -llnl_gamma 4 log_k 5.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction CeHPO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CeHPO4+ +# Enthalpy of formation: -0 kcal/mol IO3- + Ce+3 = CeIO3+2 -llnl_gamma 4.5 log_k 1.9 - -delta_H -21.1627 kJ/mol # Calculated enthalpy of reaction CeIO3+2 -# Enthalpy of formation: -225.358 kcal/mol + -delta_H -21.1627 kJ/mol # Calculated enthalpy of reaction CeIO3+2 +# Enthalpy of formation: -225.358 kcal/mol -analytic 3.3756e+1 2.8528e-2 1.2847e+3 -1.8042e+1 2.0036e+1 # -Range: 0-300 NO3- + Ce+3 = CeNO3+2 -llnl_gamma 4.5 log_k 1.3143 - -delta_H -26.6563 kJ/mol # Calculated enthalpy of reaction CeNO3+2 -# Enthalpy of formation: -223.2 kcal/mol + -delta_H -26.6563 kJ/mol # Calculated enthalpy of reaction CeNO3+2 +# Enthalpy of formation: -223.2 kcal/mol -analytic 2.2772e+1 2.5931e-2 1.995e+3 -1.449e+1 3.1124e+1 # -Range: 0-300 H2O + Ce+3 = CeO+ + 2 H+ -llnl_gamma 4 log_k -16.4103 - -delta_H 112.202 kJ/mol # Calculated enthalpy of reaction CeO+ -# Enthalpy of formation: -208.9 kcal/mol + -delta_H 112.202 kJ/mol # Calculated enthalpy of reaction CeO+ +# Enthalpy of formation: -208.9 kcal/mol -analytic 1.9881e+2 3.1302e-2 -1.4331e+4 -7.1323e+1 -2.2368e+2 # -Range: 0-300 2 H2O + Ce+3 = CeO2- + 4 H+ -llnl_gamma 4 log_k -38.758 - -delta_H 308.503 kJ/mol # Calculated enthalpy of reaction CeO2- -# Enthalpy of formation: -230.3 kcal/mol + -delta_H 308.503 kJ/mol # Calculated enthalpy of reaction CeO2- +# Enthalpy of formation: -230.3 kcal/mol -analytic 1.0059e+2 3.4824e-3 -1.5873e+4 -3.3056e+1 -4.7656e+5 # -Range: 0-300 2 H2O + Ce+3 = CeO2H + 3 H+ -llnl_gamma 3 log_k -26.1503 - -delta_H 228.17 kJ/mol # Calculated enthalpy of reaction CeO2H -# Enthalpy of formation: -249.5 kcal/mol + -delta_H 228.17 kJ/mol # Calculated enthalpy of reaction CeO2H +# Enthalpy of formation: -249.5 kcal/mol -analytic 3.565e+2 4.6708e-2 -2.432e+4 -1.2731e+2 -3.7959e+2 # -Range: 0-300 H2O + Ce+3 = CeOH+2 + H+ -llnl_gamma 4.5 log_k -8.4206 - -delta_H 73.2911 kJ/mol # Calculated enthalpy of reaction CeOH+2 -# Enthalpy of formation: -218.2 kcal/mol + -delta_H 73.2911 kJ/mol # Calculated enthalpy of reaction CeOH+2 +# Enthalpy of formation: -218.2 kcal/mol -analytic 7.5809e+1 1.2863e-2 -6.7244e+3 -2.6473e+1 -1.0495e+2 # -Range: 0-300 H2O + Ce+4 = CeOH+3 + H+ -llnl_gamma 5 log_k 3.2049 - -delta_H 0 # Not possible to calculate enthalpy of reaction CeOH+3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CeOH+3 +# Enthalpy of formation: -0 kcal/mol HPO4-2 + Ce+3 = CePO4 + H+ -llnl_gamma 3 log_k -0.9718 - -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4 +# Enthalpy of formation: -0 kcal/mol SO4-2 + Ce+3 = CeSO4+ -llnl_gamma 4 log_k -3.687 - -delta_H 19.2464 kJ/mol # Calculated enthalpy of reaction CeSO4+ -# Enthalpy of formation: -380.2 kcal/mol + -delta_H 19.2464 kJ/mol # Calculated enthalpy of reaction CeSO4+ +# Enthalpy of formation: -380.2 kcal/mol -analytic 3.0156e+2 8.5149e-2 -1.1025e+4 -1.1866e+2 -1.7213e+2 # -Range: 0-300 2 HAcetate + Co+2 = Co(Acetate)2 + 2 H+ -llnl_gamma 3 log_k -7.1468 - -delta_H -22.4262 kJ/mol # Calculated enthalpy of reaction Co(Acetate)2 -# Enthalpy of formation: -251.46 kcal/mol + -delta_H -22.4262 kJ/mol # Calculated enthalpy of reaction Co(Acetate)2 +# Enthalpy of formation: -251.46 kcal/mol -analytic -2.0661e+1 2.9014e-3 -2.2146e+3 5.1702e+0 6.4968e+5 # -Range: 0-300 3 HAcetate + Co+2 = Co(Acetate)3- + 3 H+ -llnl_gamma 4 log_k -11.281 - -delta_H -48.2415 kJ/mol # Calculated enthalpy of reaction Co(Acetate)3- -# Enthalpy of formation: -373.73 kcal/mol + -delta_H -48.2415 kJ/mol # Calculated enthalpy of reaction Co(Acetate)3- +# Enthalpy of formation: -373.73 kcal/mol -analytic 6.3384e+1 -4.0669e-3 -1.4715e+4 -1.9518e+1 2.1524e+6 # -Range: 0-300 2 HS- + Co+2 = Co(HS)2 -llnl_gamma 3 log_k 9.0306 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co(HS)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(HS)2 +# Enthalpy of formation: -0 kcal/mol 2 H2O + Co+2 = Co(OH)2 + 2 H+ -llnl_gamma 3 log_k -18.8 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2 +# Enthalpy of formation: -0 kcal/mol 4 H2O + Co+2 = Co(OH)4-2 + 4 H+ -llnl_gamma 4 log_k -45.7803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)4-2 +# Enthalpy of formation: -0 kcal/mol H2O + 2 Co+2 = Co2OH+3 + H+ -llnl_gamma 5 log_k -11.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co2OH+3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Co2OH+3 +# Enthalpy of formation: -0 kcal/mol 4 H2O + 4 Co+2 = Co4(OH)4+4 + 4 H+ -llnl_gamma 5.5 log_k -30.3803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co4(OH)4+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Co4(OH)4+4 +# Enthalpy of formation: -0 kcal/mol 2 Br- + Co+2 = CoBr2 -llnl_gamma 3 log_k -0.0358 - -delta_H -0.56568 kJ/mol # Calculated enthalpy of reaction CoBr2 -# Enthalpy of formation: -301.73 kJ/mol + -delta_H -0.56568 kJ/mol # Calculated enthalpy of reaction CoBr2 +# Enthalpy of formation: -301.73 kJ/mol -analytic 5.8731e+0 8.0908e-4 -1.8986e+2 -2.2295e+0 -3.2261e+0 # -Range: 0-200 Co+2 + HAcetate = CoAcetate+ + H+ -llnl_gamma 4 log_k -3.2985 - -delta_H -8.70272 kJ/mol # Calculated enthalpy of reaction CoAcetate+ -# Enthalpy of formation: -132.08 kcal/mol + -delta_H -8.70272 kJ/mol # Calculated enthalpy of reaction CoAcetate+ +# Enthalpy of formation: -132.08 kcal/mol -analytic -5.4858e+0 1.9147e-3 -1.1292e+3 9.0555e-1 2.8223e+5 # -Range: 0-300 Co+2 + Cl- = CoCl+ -llnl_gamma 4 log_k 0.1547 - -delta_H 1.71962 kJ/mol # Calculated enthalpy of reaction CoCl+ -# Enthalpy of formation: -53.422 kcal/mol + -delta_H 1.71962 kJ/mol # Calculated enthalpy of reaction CoCl+ +# Enthalpy of formation: -53.422 kcal/mol -analytic 1.5234e+2 5.6958e-2 -3.3258e+3 -6.3849e+1 -5.1942e+1 # -Range: 0-300 HS- + Co+2 = CoHS+ -llnl_gamma 4 log_k 5.9813 - -delta_H 0 # Not possible to calculate enthalpy of reaction CoHS+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CoHS+ +# Enthalpy of formation: -0 kcal/mol 2 I- + Co+2 = CoI2 -llnl_gamma 3 log_k -0.0944 - -delta_H 3.1774 kJ/mol # Calculated enthalpy of reaction CoI2 -# Enthalpy of formation: -168.785 kJ/mol + -delta_H 3.1774 kJ/mol # Calculated enthalpy of reaction CoI2 +# Enthalpy of formation: -168.785 kJ/mol -analytic 3.6029e+1 1.0128e-2 -1.1219e+3 -1.4301e+1 -1.9064e+1 # -Range: 0-200 NO3- + Co+2 = CoNO3+ -llnl_gamma 4 log_k 0.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction CoNO3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CoNO3+ +# Enthalpy of formation: -0 kcal/mol Co+2 + S2O3-2 = CoS2O3 -llnl_gamma 3 log_k 0.8063 - -delta_H 0 # Not possible to calculate enthalpy of reaction CoS2O3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CoS2O3 +# Enthalpy of formation: -0 kcal/mol SO4-2 + Co+2 = CoSO4 -llnl_gamma 3 log_k 0.0436 - -delta_H 0.3842 kJ/mol # Calculated enthalpy of reaction CoSO4 -# Enthalpy of formation: -967.375 kJ/mol + -delta_H 0.3842 kJ/mol # Calculated enthalpy of reaction CoSO4 +# Enthalpy of formation: -967.375 kJ/mol -analytic 2.4606e+0 1.0086e-3 -6.145e+1 -1.0148e+0 -1.0444e+0 # -Range: 0-200 SeO4-2 + Co+2 = CoSeO4 -llnl_gamma 3 log_k 2.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO4 +# Enthalpy of formation: -0 kcal/mol 2 H2O + Cr+3 = Cr(OH)2+ + 2 H+ -llnl_gamma 4 log_k -9.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)2+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)2+ +# Enthalpy of formation: -0 kcal/mol 3 H2O + Cr+3 = Cr(OH)3 + 3 H+ -llnl_gamma 3 log_k -18 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)3 +# Enthalpy of formation: -0 kcal/mol 4 H2O + Cr+3 = Cr(OH)4- + 4 H+ -llnl_gamma 4 log_k -27.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)4- +# Enthalpy of formation: -0 kcal/mol 2 H2O + 2 Cr+3 = Cr2(OH)2+4 + 2 H+ -llnl_gamma 5.5 log_k -5.06 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cr2(OH)2+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol 2 H+ + 2 CrO4-2 = Cr2O7-2 + H2O -llnl_gamma 4 log_k 14.5192 - -delta_H -13.8783 kJ/mol # Calculated enthalpy of reaction Cr2O7-2 -# Enthalpy of formation: -356.2 kcal/mol + -delta_H -13.8783 kJ/mol # Calculated enthalpy of reaction Cr2O7-2 +# Enthalpy of formation: -356.2 kcal/mol -analytic 1.3749e+2 6.5773e-2 -7.9472e+2 -5.6525e+1 -1.2441e+1 # -Range: 0-300 4 H2O + 3 Cr+3 = Cr3(OH)4+5 + 4 H+ -llnl_gamma 6 log_k -8.15 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cr3(OH)4+5 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr3(OH)4+5 +# Enthalpy of formation: -0 kcal/mol Cr+3 + Br- = CrBr+2 -llnl_gamma 4.5 log_k -2.7813 - -delta_H 33.564 kJ/mol # Calculated enthalpy of reaction CrBr+2 -# Enthalpy of formation: -78.018 kcal/mol + -delta_H 33.564 kJ/mol # Calculated enthalpy of reaction CrBr+2 +# Enthalpy of formation: -78.018 kcal/mol -analytic 9.4384e+1 3.4704e-2 -3.675e+3 -3.8461e+1 -5.7373e+1 # -Range: 0-300 Cr+3 + Cl- = CrCl+2 -llnl_gamma 4.5 log_k -0.149 - -delta_H 0 # Not possible to calculate enthalpy of reaction CrCl+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CrCl+2 +# Enthalpy of formation: -0 kcal/mol 2 Cl- + Cr+3 = CrCl2+ -llnl_gamma 4 log_k 0.1596 - -delta_H 41.2919 kJ/mol # Calculated enthalpy of reaction CrCl2+ -# Enthalpy of formation: -126.997 kcal/mol + -delta_H 41.2919 kJ/mol # Calculated enthalpy of reaction CrCl2+ +# Enthalpy of formation: -126.997 kcal/mol -analytic 2.0114e+2 7.3878e-2 -6.2218e+3 -8.1677e+1 -9.7144e+1 # -Range: 0-300 Cl- + 2 H+ + CrO4-2 = CrO3Cl- + H2O -llnl_gamma 4 log_k 7.527 - -delta_H 0 # Not possible to calculate enthalpy of reaction CrO3Cl- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CrO3Cl- +# Enthalpy of formation: -0 kcal/mol -analytic 2.7423e+2 1.0013e-1 -6.0072e+3 -1.1168e+2 -9.3817e+1 # -Range: 0-300 H2O + Cr+3 = CrOH+2 + H+ -llnl_gamma 4.5 log_k -4 - -delta_H 0 # Not possible to calculate enthalpy of reaction CrOH+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CrOH+2 +# Enthalpy of formation: -0 kcal/mol 2 HAcetate + Cs+ = Cs(Acetate)2- + 2 H+ -llnl_gamma 4 log_k -9.771 - -delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Cs(Acetate)2- -# Enthalpy of formation: -293.57 kcal/mol + -delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Cs(Acetate)2- +# Enthalpy of formation: -293.57 kcal/mol -analytic -1.6956e+2 -4.0378e-2 4.5773e+3 6.3241e+1 7.1475e+1 # -Range: 0-300 Cs+ + Br- = CsBr -llnl_gamma 3 log_k -0.2712 - -delta_H 10.9621 kJ/mol # Calculated enthalpy of reaction CsBr -# Enthalpy of formation: -88.09 kcal/mol + -delta_H 10.9621 kJ/mol # Calculated enthalpy of reaction CsBr +# Enthalpy of formation: -88.09 kcal/mol -analytic 1.2064e+2 3.2e-2 -3.877e+3 -4.7458e+1 -6.0533e+1 # -Range: 0-300 Cs+ + HAcetate = CsAcetate + H+ -llnl_gamma 3 log_k -4.7352 - -delta_H 6.0668 kJ/mol # Calculated enthalpy of reaction CsAcetate -# Enthalpy of formation: -176.32 kcal/mol + -delta_H 6.0668 kJ/mol # Calculated enthalpy of reaction CsAcetate +# Enthalpy of formation: -176.32 kcal/mol -analytic 2.428e+1 -2.8642e-3 -3.1339e+3 -8.1616e+0 2.2684e+5 # -Range: 0-300 Cs+ + Cl- = CsCl -llnl_gamma 3 log_k -0.1385 - -delta_H 2.73215 kJ/mol # Calculated enthalpy of reaction CsCl -# Enthalpy of formation: -100.95 kcal/mol + -delta_H 2.73215 kJ/mol # Calculated enthalpy of reaction CsCl +# Enthalpy of formation: -100.95 kcal/mol -analytic 1.2472e+2 3.373e-2 -3.913e+3 -4.9212e+1 -6.1096e+1 # -Range: 0-300 I- + Cs+ = CsI -llnl_gamma 3 log_k 0.2639 - -delta_H -6.56888 kJ/mol # Calculated enthalpy of reaction CsI -# Enthalpy of formation: -76.84 kcal/mol + -delta_H -6.56888 kJ/mol # Calculated enthalpy of reaction CsI +# Enthalpy of formation: -76.84 kcal/mol -analytic 1.1555e+2 3.1419e-2 -3.3496e+3 -4.5828e+1 -5.2302e+1 # -Range: 0-300 2 HAcetate + Cu+2 = Cu(Acetate)2 + 2 H+ -llnl_gamma 3 log_k -5.8824 - -delta_H -25.899 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)2 -# Enthalpy of formation: -222.69 kcal/mol + -delta_H -25.899 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)2 +# Enthalpy of formation: -222.69 kcal/mol -analytic -2.6689e+1 1.8048e-3 -1.8244e+3 7.7008e+0 6.5408e+5 # -Range: 0-300 2 HAcetate + Cu+ = Cu(Acetate)2- + 2 H+ -llnl_gamma 4 log_k -9.2139 - -delta_H -19.5476 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)2- -# Enthalpy of formation: -219.74 kcal/mol + -delta_H -19.5476 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)2- +# Enthalpy of formation: -219.74 kcal/mol -analytic -3.2712e+2 -5.9087e-2 1.1386e+4 1.2017e+2 1.7777e+2 # -Range: 0-300 3 HAcetate + Cu+2 = Cu(Acetate)3- + 3 H+ -llnl_gamma 4 log_k -9.3788 - -delta_H -53.2205 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)3- -# Enthalpy of formation: -345.32 kcal/mol + -delta_H -53.2205 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)3- +# Enthalpy of formation: -345.32 kcal/mol -analytic 3.9475e+1 -6.2867e-3 -1.3233e+4 -1.0643e+1 2.1121e+6 # -Range: 0-300 2 HCO3- + Cu+2 = Cu(CO3)2-2 + 2 H+ -llnl_gamma 4 log_k -10.4757 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cu(CO3)2-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cu(CO3)2-2 +# Enthalpy of formation: -0 kcal/mol 2 NH3 + Cu+2 = Cu(NH3)2+2 -llnl_gamma 4.5 log_k 7.4512 - -delta_H -45.1269 kJ/mol # Calculated enthalpy of reaction Cu(NH3)2+2 -# Enthalpy of formation: -142.112 kJ/mol + -delta_H -45.1269 kJ/mol # Calculated enthalpy of reaction Cu(NH3)2+2 +# Enthalpy of formation: -142.112 kJ/mol -analytic 1.1526e+2 4.8192e-3 -2.5139e+3 -4.0733e+1 -3.9261e+1 # -Range: 0-300 3 NH3 + Cu+2 = Cu(NH3)3+2 -llnl_gamma 4.5 log_k 10.2719 - -delta_H -67.2779 kJ/mol # Calculated enthalpy of reaction Cu(NH3)3+2 -# Enthalpy of formation: -245.6 kJ/mol + -delta_H -67.2779 kJ/mol # Calculated enthalpy of reaction Cu(NH3)3+2 +# Enthalpy of formation: -245.6 kJ/mol -analytic 1.3945e+2 -3.8236e-4 -2.8137e+3 -4.8336e+1 -4.3946e+1 # -Range: 0-300 2 NO2- + Cu+2 = Cu(NO2)2 -llnl_gamma 3 log_k 3.03 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cu(NO2)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cu(NO2)2 +# Enthalpy of formation: -0 kcal/mol Cu+ + HAcetate = CuAcetate + H+ -llnl_gamma 3 log_k -4.4274 - -delta_H -4.19237 kJ/mol # Calculated enthalpy of reaction CuAcetate -# Enthalpy of formation: -99.97 kcal/mol + -delta_H -4.19237 kJ/mol # Calculated enthalpy of reaction CuAcetate +# Enthalpy of formation: -99.97 kcal/mol -analytic 6.3784e+0 -4.5464e-4 -1.9995e+3 -2.8359e+0 2.7224e+5 # -Range: 0-300 Cu+2 + HAcetate = CuAcetate+ + H+ -llnl_gamma 4 log_k -2.5252 - -delta_H -11.3805 kJ/mol # Calculated enthalpy of reaction CuAcetate+ -# Enthalpy of formation: -103.12 kcal/mol + -delta_H -11.3805 kJ/mol # Calculated enthalpy of reaction CuAcetate+ +# Enthalpy of formation: -103.12 kcal/mol -analytic -1.493e+1 5.1278e-4 -3.4874e+2 4.3605e+0 2.3504e+5 # -Range: 0-300 2 H2O + HCO3- + Cu+2 = CuCO3(OH)2-2 + 3 H+ -llnl_gamma 4 log_k -23.444 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3(OH)2-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3(OH)2-2 +# Enthalpy of formation: -0 kcal/mol HCO3- + Cu+2 = CuCO3 + H+ -llnl_gamma 3 log_k -3.3735 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3 +# Enthalpy of formation: -0 kcal/mol Cu+2 + Cl- = CuCl+ -llnl_gamma 4 log_k 0.437 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl+ +# Enthalpy of formation: -0 kcal/mol 2 Cl- + Cu+2 = CuCl2 -llnl_gamma 3 log_k 0.1585 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2 +# Enthalpy of formation: -0 kcal/mol 2 Cl- + Cu+ = CuCl2- -llnl_gamma 4 log_k 4.8212 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2- +# Enthalpy of formation: -0 kcal/mol 3 Cl- + Cu+ = CuCl3-2 -llnl_gamma 4 log_k 5.6289 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl3-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl3-2 +# Enthalpy of formation: -0 kcal/mol 4 Cl- + Cu+2 = CuCl4-2 -llnl_gamma 4 log_k -4.5681 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl4-2 +# Enthalpy of formation: -0 kcal/mol F- + Cu+2 = CuF+ -llnl_gamma 4 log_k 1.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuF+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuF+ +# Enthalpy of formation: -0 kcal/mol HPO4-2 + H+ + Cu+2 = CuH2PO4+ -llnl_gamma 4 log_k 8.9654 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuH2PO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuH2PO4+ +# Enthalpy of formation: -0 kcal/mol HPO4-2 + Cu+2 = CuHPO4 -llnl_gamma 3 log_k 4.06 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuHPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuHPO4 +# Enthalpy of formation: -0 kcal/mol NH3 + Cu+2 = CuNH3+2 -llnl_gamma 4.5 log_k 4.04 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuNH3+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuNH3+2 +# Enthalpy of formation: -0 kcal/mol NO2- + Cu+2 = CuNO2+ -llnl_gamma 4 log_k 2.02 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuNO2+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuNO2+ +# Enthalpy of formation: -0 kcal/mol 2 H2O + Cu+2 = CuO2-2 + 4 H+ -llnl_gamma 4 log_k -39.4497 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuO2-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuO2-2 +# Enthalpy of formation: -0 kcal/mol H2O + Cu+2 = CuOH+ + H+ -llnl_gamma 4 log_k -7.2875 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuOH+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuOH+ +# Enthalpy of formation: -0 kcal/mol HPO4-2 + Cu+2 = CuPO4- + H+ -llnl_gamma 4 log_k -2.4718 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuPO4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuPO4- +# Enthalpy of formation: -0 kcal/mol SO4-2 + Cu+2 = CuSO4 -llnl_gamma 0 log_k 2.36 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuSO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuSO4 +# Enthalpy of formation: -0 kcal/mol 2 HAcetate + Dy+3 = Dy(Acetate)2+ + 2 H+ -llnl_gamma 4 log_k -4.9625 - -delta_H -29.3298 kJ/mol # Calculated enthalpy of reaction Dy(Acetate)2+ -# Enthalpy of formation: -405.71 kcal/mol + -delta_H -29.3298 kJ/mol # Calculated enthalpy of reaction Dy(Acetate)2+ +# Enthalpy of formation: -405.71 kcal/mol -analytic -2.7249e+1 2.7507e-3 -1.75e+3 7.9356e+0 6.8668e+5 # -Range: 0-300 3 HAcetate + Dy+3 = Dy(Acetate)3 + 3 H+ -llnl_gamma 3 log_k -8.3489 - -delta_H -49.4549 kJ/mol # Calculated enthalpy of reaction Dy(Acetate)3 -# Enthalpy of formation: -526.62 kcal/mol + -delta_H -49.4549 kJ/mol # Calculated enthalpy of reaction Dy(Acetate)3 +# Enthalpy of formation: -526.62 kcal/mol -analytic -2.4199e+1 6.2065e-3 -2.8937e+3 5.0176e+0 1.0069e+6 # -Range: 0-300 2 HCO3- + Dy+3 = Dy(CO3)2- + 2 H+ -llnl_gamma 4 log_k -7.4576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(CO3)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(CO3)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Dy+3 = Dy(HPO4)2- -llnl_gamma 4 log_k 9.8 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(HPO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(HPO4)2- +# Enthalpy of formation: -0 kcal/mol # Redundant with DyO2- #4.0000 H2O + 1.0000 Dy+++ = Dy(OH)4- +4.0000 H+ # -llnl_gamma 4.0 # log_k -33.4803 -# -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)4- -# Enthalpy of formation: -0 kcal/mol +# -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)4- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Dy+3 = Dy(PO4)2-3 + 2 H+ -llnl_gamma 4 log_k -3.4437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Dy+3 = Dy(SO4)2- -llnl_gamma 4 log_k 5 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(SO4)2- +# Enthalpy of formation: -0 kcal/mol Dy+3 + HAcetate = DyAcetate+2 + H+ -llnl_gamma 4.5 log_k -2.1037 - -delta_H -14.8532 kJ/mol # Calculated enthalpy of reaction DyAcetate+2 -# Enthalpy of formation: -286.15 kcal/mol + -delta_H -14.8532 kJ/mol # Calculated enthalpy of reaction DyAcetate+2 +# Enthalpy of formation: -286.15 kcal/mol -analytic -1.3635e+1 1.7329e-3 -9.4636e+2 4.09e+0 3.6282e+5 # -Range: 0-300 HCO3- + Dy+3 = DyCO3+ + H+ -llnl_gamma 4 log_k -2.3324 - -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction DyCO3+ -# Enthalpy of formation: -310.1 kcal/mol + -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction DyCO3+ +# Enthalpy of formation: -310.1 kcal/mol -analytic 2.3742e+2 5.4342e-2 -6.9953e+3 -9.3949e+1 -1.0922e+2 # -Range: 0-300 Dy+3 + Cl- = DyCl+2 -llnl_gamma 4.5 log_k 0.2353 - -delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction DyCl+2 -# Enthalpy of formation: -203.2 kcal/mol + -delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction DyCl+2 +# Enthalpy of formation: -203.2 kcal/mol -analytic 6.9134e+1 3.7129e-2 -1.3839e+3 -3.0432e+1 -2.1615e+1 # -Range: 0-300 2 Cl- + Dy+3 = DyCl2+ -llnl_gamma 4 log_k -0.0425 - -delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction DyCl2+ -# Enthalpy of formation: -242.2 kcal/mol + -delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction DyCl2+ +# Enthalpy of formation: -242.2 kcal/mol -analytic 1.8868e+2 7.7901e-2 -4.3528e+3 -7.9735e+1 -6.7978e+1 # -Range: 0-300 3 Cl- + Dy+3 = DyCl3 -llnl_gamma 3 log_k -0.4669 - -delta_H 8.78222 kJ/mol # Calculated enthalpy of reaction DyCl3 -# Enthalpy of formation: -284.2 kcal/mol + -delta_H 8.78222 kJ/mol # Calculated enthalpy of reaction DyCl3 +# Enthalpy of formation: -284.2 kcal/mol -analytic 3.6761e+2 1.2471e-1 -9.0651e+3 -1.5147e+2 -1.4156e+2 # -Range: 0-300 4 Cl- + Dy+3 = DyCl4- -llnl_gamma 4 log_k -0.8913 - -delta_H -14.0917 kJ/mol # Calculated enthalpy of reaction DyCl4- -# Enthalpy of formation: -329.6 kcal/mol + -delta_H -14.0917 kJ/mol # Calculated enthalpy of reaction DyCl4- +# Enthalpy of formation: -329.6 kcal/mol -analytic 3.9134e+2 1.2288e-1 -9.2351e+3 -1.6078e+2 -1.4422e+2 # -Range: 0-300 F- + Dy+3 = DyF+2 -llnl_gamma 4.5 log_k 4.6619 - -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction DyF+2 -# Enthalpy of formation: -241.1 kcal/mol + -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction DyF+2 +# Enthalpy of formation: -241.1 kcal/mol -analytic 9.112e+1 4.1193e-2 -2.3302e+3 -3.6734e+1 -3.6388e+1 # -Range: 0-300 2 F- + Dy+3 = DyF2+ -llnl_gamma 4 log_k 8.151 - -delta_H 12.552 kJ/mol # Calculated enthalpy of reaction DyF2+ -# Enthalpy of formation: -323.8 kcal/mol + -delta_H 12.552 kJ/mol # Calculated enthalpy of reaction DyF2+ +# Enthalpy of formation: -323.8 kcal/mol -analytic 2.1325e+2 8.2483e-2 -4.5864e+3 -8.6587e+1 -7.1629e+1 # -Range: 0-300 3 F- + Dy+3 = DyF3 -llnl_gamma 3 log_k 10.7605 - -delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction DyF3 -# Enthalpy of formation: -409.8 kcal/mol + -delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction DyF3 +# Enthalpy of formation: -409.8 kcal/mol -analytic 3.9766e+2 1.3143e-1 -8.5607e+3 -1.6056e+2 -1.337e+2 # -Range: 0-300 4 F- + Dy+3 = DyF4- -llnl_gamma 4 log_k 12.8569 - -delta_H -57.3208 kJ/mol # Calculated enthalpy of reaction DyF4- -# Enthalpy of formation: -500.8 kcal/mol + -delta_H -57.3208 kJ/mol # Calculated enthalpy of reaction DyF4- +# Enthalpy of formation: -500.8 kcal/mol -analytic 4.1672e+2 1.2922e-1 -7.4445e+3 -1.6867e+2 -1.1629e+2 # -Range: 0-300 HPO4-2 + H+ + Dy+3 = DyH2PO4+2 -llnl_gamma 4.5 log_k 9.3751 - -delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction DyH2PO4+2 -# Enthalpy of formation: -479.7 kcal/mol + -delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction DyH2PO4+2 +# Enthalpy of formation: -479.7 kcal/mol -analytic 9.8183e+1 6.2578e-2 7.1784e+2 -4.4383e+1 1.1172e+1 # -Range: 0-300 HCO3- + Dy+3 = DyHCO3+2 -llnl_gamma 4.5 log_k 1.6991 - -delta_H 7.10443 kJ/mol # Calculated enthalpy of reaction DyHCO3+2 -# Enthalpy of formation: -329.7 kcal/mol + -delta_H 7.10443 kJ/mol # Calculated enthalpy of reaction DyHCO3+2 +# Enthalpy of formation: -329.7 kcal/mol -analytic 2.8465e+1 3.0703e-2 3.9229e+2 -1.5036e+1 6.1127e+0 # -Range: 0-300 HPO4-2 + Dy+3 = DyHPO4+ -llnl_gamma 4 log_k 5.8 - -delta_H 0 # Not possible to calculate enthalpy of reaction DyHPO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction DyHPO4+ +# Enthalpy of formation: -0 kcal/mol NO3- + Dy+3 = DyNO3+2 -llnl_gamma 4.5 log_k 0.1415 - -delta_H -30.4219 kJ/mol # Calculated enthalpy of reaction DyNO3+2 -# Enthalpy of formation: -223.2 kcal/mol + -delta_H -30.4219 kJ/mol # Calculated enthalpy of reaction DyNO3+2 +# Enthalpy of formation: -223.2 kcal/mol -analytic 6.4353e+0 2.4556e-2 2.5866e+3 -8.9975e+0 4.0359e+1 # -Range: 0-300 H2O + Dy+3 = DyO+ + 2 H+ -llnl_gamma 4 log_k -16.1171 - -delta_H 108.018 kJ/mol # Calculated enthalpy of reaction DyO+ -# Enthalpy of formation: -209 kcal/mol + -delta_H 108.018 kJ/mol # Calculated enthalpy of reaction DyO+ +# Enthalpy of formation: -209 kcal/mol -analytic 1.9069e+2 3.0358e-2 -1.3796e+4 -6.8532e+1 -2.1532e+2 # -Range: 0-300 2 H2O + Dy+3 = DyO2- + 4 H+ -llnl_gamma 4 log_k -33.4804 - -delta_H 273.776 kJ/mol # Calculated enthalpy of reaction DyO2- -# Enthalpy of formation: -237.7 kcal/mol + -delta_H 273.776 kJ/mol # Calculated enthalpy of reaction DyO2- +# Enthalpy of formation: -237.7 kcal/mol -analytic 7.7395e+1 4.4204e-4 -1.357e+4 -2.4546e+1 -4.232e+5 # -Range: 0-300 2 H2O + Dy+3 = DyO2H + 3 H+ -llnl_gamma 3 log_k -24.8309 - -delta_H 217.71 kJ/mol # Calculated enthalpy of reaction DyO2H -# Enthalpy of formation: -251.1 kcal/mol + -delta_H 217.71 kJ/mol # Calculated enthalpy of reaction DyO2H +# Enthalpy of formation: -251.1 kcal/mol -analytic 3.3576e+2 4.6004e-2 -2.2868e+4 -1.2027e+2 -3.5693e+2 # -Range: 0-300 H2O + Dy+3 = DyOH+2 + H+ -llnl_gamma 4.5 log_k -7.8342 - -delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction DyOH+2 -# Enthalpy of formation: -216.5 kcal/mol + -delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction DyOH+2 +# Enthalpy of formation: -216.5 kcal/mol -analytic 7.0856e+1 1.2473e-2 -6.2419e+3 -2.4841e+1 -9.742e+1 # -Range: 0-300 HPO4-2 + Dy+3 = DyPO4 + H+ -llnl_gamma 3 log_k 0.1782 - -delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4 +# Enthalpy of formation: -0 kcal/mol SO4-2 + Dy+3 = DySO4+ -llnl_gamma 4 log_k 3.643 - -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction DySO4+ -# Enthalpy of formation: -379 kcal/mol + -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction DySO4+ +# Enthalpy of formation: -379 kcal/mol -analytic 3.0672e+2 8.6459e-2 -9.0386e+3 -1.2063e+2 -1.4113e+2 # -Range: 0-300 2 HAcetate + Er+3 = Er(Acetate)2+ + 2 H+ -llnl_gamma 4 log_k -4.9844 - -delta_H -32.8026 kJ/mol # Calculated enthalpy of reaction Er(Acetate)2+ -# Enthalpy of formation: -408.54 kcal/mol + -delta_H -32.8026 kJ/mol # Calculated enthalpy of reaction Er(Acetate)2+ +# Enthalpy of formation: -408.54 kcal/mol -analytic -3.1458e+1 1.4715e-3 -1.0556e+3 9.1586e+0 6.1669e+5 # -Range: 0-300 3 HAcetate + Er+3 = Er(Acetate)3 + 3 H+ -llnl_gamma 3 log_k -8.3783 - -delta_H -55.187 kJ/mol # Calculated enthalpy of reaction Er(Acetate)3 -# Enthalpy of formation: -529.99 kcal/mol + -delta_H -55.187 kJ/mol # Calculated enthalpy of reaction Er(Acetate)3 +# Enthalpy of formation: -529.99 kcal/mol -analytic -2.1575e+1 5.974e-3 -2.0489e+3 3.3624e+0 8.8933e+5 # -Range: 0-300 2 HCO3- + Er+3 = Er(CO3)2- + 2 H+ -llnl_gamma 4 log_k -7.2576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er(CO3)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(CO3)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Er+3 = Er(HPO4)2- -llnl_gamma 4 log_k 10 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er(HPO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(HPO4)2- +# Enthalpy of formation: -0 kcal/mol # Redundant with ErO2- #4.0000 H2O + 1.0000 Er+++ = Er(OH)4- +4.0000 H+ # -llnl_gamma 4.0 # log_k -32.5803 -# -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)4- -# Enthalpy of formation: -0 kcal/mol +# -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)4- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Er+3 = Er(PO4)2-3 + 2 H+ -llnl_gamma 4 log_k -3.2437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Er+3 = Er(SO4)2- -llnl_gamma 4 log_k 5 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(SO4)2- +# Enthalpy of formation: -0 kcal/mol Er+3 + HAcetate = ErAcetate+2 + H+ -llnl_gamma 4.5 log_k -2.1184 - -delta_H -16.4013 kJ/mol # Calculated enthalpy of reaction ErAcetate+2 -# Enthalpy of formation: -288.52 kcal/mol + -delta_H -16.4013 kJ/mol # Calculated enthalpy of reaction ErAcetate+2 +# Enthalpy of formation: -288.52 kcal/mol -analytic -1.2519e+1 1.5558e-3 -8.5344e+2 3.5918e+0 3.4888e+5 # -Range: 0-300 HCO3- + Er+3 = ErCO3+ + H+ -llnl_gamma 4 log_k -2.1858 - -delta_H 87.0188 kJ/mol # Calculated enthalpy of reaction ErCO3+ -# Enthalpy of formation: -312.6 kcal/mol + -delta_H 87.0188 kJ/mol # Calculated enthalpy of reaction ErCO3+ +# Enthalpy of formation: -312.6 kcal/mol -analytic 2.3838e+2 5.4549e-2 -6.9433e+3 -9.4373e+1 -1.0841e+2 # -Range: 0-300 Er+3 + Cl- = ErCl+2 -llnl_gamma 4.5 log_k 0.3086 - -delta_H 12.6901 kJ/mol # Calculated enthalpy of reaction ErCl+2 -# Enthalpy of formation: -205.4 kcal/mol + -delta_H 12.6901 kJ/mol # Calculated enthalpy of reaction ErCl+2 +# Enthalpy of formation: -205.4 kcal/mol -analytic 7.4113e+1 3.7462e-2 -1.53e+3 -3.2257e+1 -2.3896e+1 # -Range: 0-300 2 Cl- + Er+3 = ErCl2+ -llnl_gamma 4 log_k -0.0425 - -delta_H 15.3385 kJ/mol # Calculated enthalpy of reaction ErCl2+ -# Enthalpy of formation: -244.7 kcal/mol + -delta_H 15.3385 kJ/mol # Calculated enthalpy of reaction ErCl2+ +# Enthalpy of formation: -244.7 kcal/mol -analytic 2.0259e+2 7.8907e-2 -4.8271e+3 -8.4835e+1 -7.5382e+1 # -Range: 0-300 3 Cl- + Er+3 = ErCl3 -llnl_gamma 3 log_k -0.4669 - -delta_H 5.01662 kJ/mol # Calculated enthalpy of reaction ErCl3 -# Enthalpy of formation: -287.1 kcal/mol + -delta_H 5.01662 kJ/mol # Calculated enthalpy of reaction ErCl3 +# Enthalpy of formation: -287.1 kcal/mol -analytic 3.9721e+2 1.2757e-1 -1.0045e+4 -1.6244e+2 -1.5686e+2 # -Range: 0-300 4 Cl- + Er+3 = ErCl4- -llnl_gamma 4 log_k -0.8913 - -delta_H -20.7861 kJ/mol # Calculated enthalpy of reaction ErCl4- -# Enthalpy of formation: -333.2 kcal/mol + -delta_H -20.7861 kJ/mol # Calculated enthalpy of reaction ErCl4- +# Enthalpy of formation: -333.2 kcal/mol -analytic 4.3471e+2 1.2627e-1 -1.0669e+4 -1.7677e+2 -1.666e+2 # -Range: 0-300 F- + Er+3 = ErF+2 -llnl_gamma 4.5 log_k 4.7352 - -delta_H 24.058 kJ/mol # Calculated enthalpy of reaction ErF+2 -# Enthalpy of formation: -242.9 kcal/mol + -delta_H 24.058 kJ/mol # Calculated enthalpy of reaction ErF+2 +# Enthalpy of formation: -242.9 kcal/mol -analytic 9.7079e+1 4.1707e-2 -2.6028e+3 -3.8805e+1 -4.0643e+1 # -Range: 0-300 2 F- + Er+3 = ErF2+ -llnl_gamma 4 log_k 8.2976 - -delta_H 12.9704 kJ/mol # Calculated enthalpy of reaction ErF2+ -# Enthalpy of formation: -325.7 kcal/mol + -delta_H 12.9704 kJ/mol # Calculated enthalpy of reaction ErF2+ +# Enthalpy of formation: -325.7 kcal/mol -analytic 2.2892e+2 8.3842e-2 -5.2174e+3 -9.2172e+1 -8.1481e+1 # -Range: 0-300 3 F- + Er+3 = ErF3 -llnl_gamma 3 log_k 10.9071 - -delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction ErF3 -# Enthalpy of formation: -411.9 kcal/mol + -delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction ErF3 +# Enthalpy of formation: -411.9 kcal/mol -analytic 4.2782e+2 1.3425e-1 -9.7064e+3 -1.7148e+2 -1.5158e+2 # -Range: 0-300 4 F- + Er+3 = ErF4- -llnl_gamma 4 log_k 13.0768 - -delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction ErF4- -# Enthalpy of formation: -503.5 kcal/mol + -delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction ErF4- +# Enthalpy of formation: -503.5 kcal/mol -analytic 4.6524e+2 1.3372e-1 -9.1895e+3 -1.8636e+2 -1.4353e+2 # -Range: 0-300 HPO4-2 + H+ + Er+3 = ErH2PO4+2 -llnl_gamma 4.5 log_k 9.4484 - -delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction ErH2PO4+2 -# Enthalpy of formation: -482.2 kcal/mol + -delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction ErH2PO4+2 +# Enthalpy of formation: -482.2 kcal/mol -analytic 1.0254e+2 6.2786e-2 6.359e+2 -4.6029e+1 9.892e+0 # -Range: 0-300 HCO3- + Er+3 = ErHCO3+2 -llnl_gamma 4.5 log_k 1.7724 - -delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction ErHCO3+2 -# Enthalpy of formation: -332.2 kcal/mol + -delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction ErHCO3+2 +# Enthalpy of formation: -332.2 kcal/mol -analytic 3.245e+1 3.0822e-2 3.1601e+2 -1.6528e+1 4.9212e+0 # -Range: 0-300 HPO4-2 + Er+3 = ErHPO4+ -llnl_gamma 4 log_k 5.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction ErHPO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ErHPO4+ +# Enthalpy of formation: -0 kcal/mol NO3- + Er+3 = ErNO3+2 -llnl_gamma 4.5 log_k 0.1415 - -delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction ErNO3+2 -# Enthalpy of formation: -226 kcal/mol + -delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction ErNO3+2 +# Enthalpy of formation: -226 kcal/mol -analytic 1.0381e+1 2.471e-2 2.5752e+3 -1.0596e+1 4.0181e+1 # -Range: 0-300 H2O + Er+3 = ErO+ + 2 H+ -llnl_gamma 4 log_k -15.9705 - -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction ErO+ -# Enthalpy of formation: -211.6 kcal/mol + -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction ErO+ +# Enthalpy of formation: -211.6 kcal/mol -analytic 1.7556e+2 2.8655e-2 -1.3134e+4 -6.305e+1 -2.0499e+2 # -Range: 0-300 2 H2O + Er+3 = ErO2- + 4 H+ -llnl_gamma 4 log_k -32.6008 - -delta_H 266.245 kJ/mol # Calculated enthalpy of reaction ErO2- -# Enthalpy of formation: -241.5 kcal/mol + -delta_H 266.245 kJ/mol # Calculated enthalpy of reaction ErO2- +# Enthalpy of formation: -241.5 kcal/mol -analytic 1.4987e+2 9.1241e-3 -1.8521e+4 -4.974e+1 -2.8905e+2 # -Range: 0-300 2 H2O + Er+3 = ErO2H + 3 H+ -llnl_gamma 3 log_k -24.3178 - -delta_H 212.689 kJ/mol # Calculated enthalpy of reaction ErO2H -# Enthalpy of formation: -254.3 kcal/mol + -delta_H 212.689 kJ/mol # Calculated enthalpy of reaction ErO2H +# Enthalpy of formation: -254.3 kcal/mol -analytic 3.1493e+2 4.4381e-2 -2.1821e+4 -1.1287e+2 -3.4059e+2 # -Range: 0-300 H2O + Er+3 = ErOH+2 + H+ -llnl_gamma 4.5 log_k -7.7609 - -delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction ErOH+2 -# Enthalpy of formation: -219 kcal/mol + -delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction ErOH+2 +# Enthalpy of formation: -219 kcal/mol -analytic 5.7142e+1 1.0986e-2 -5.6684e+3 -1.9867e+1 -8.8467e+1 # -Range: 0-300 HPO4-2 + Er+3 = ErPO4 + H+ -llnl_gamma 3 log_k 0.3782 - -delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4 +# Enthalpy of formation: -0 kcal/mol SO4-2 + Er+3 = ErSO4+ -llnl_gamma 4 log_k 3.5697 - -delta_H 20.3008 kJ/mol # Calculated enthalpy of reaction ErSO4+ -# Enthalpy of formation: -381.048 kcal/mol + -delta_H 20.3008 kJ/mol # Calculated enthalpy of reaction ErSO4+ +# Enthalpy of formation: -381.048 kcal/mol -analytic 3.0363e+2 8.5667e-2 -8.9667e+3 -1.1942e+2 -1.4001e+2 # -Range: 0-300 2 HAcetate + Eu+3 = Eu(Acetate)2+ + 2 H+ -llnl_gamma 4 log_k -4.6912 - -delta_H -28.3257 kJ/mol # Calculated enthalpy of reaction Eu(Acetate)2+ -# Enthalpy of formation: -383.67 kcal/mol + -delta_H -28.3257 kJ/mol # Calculated enthalpy of reaction Eu(Acetate)2+ +# Enthalpy of formation: -383.67 kcal/mol -analytic -2.7589e+1 1.5772e-3 -1.1008e+3 7.9899e+0 5.6652e+5 # -Range: 0-300 3 HAcetate + Eu+3 = Eu(Acetate)3 + 3 H+ -llnl_gamma 3 log_k -7.9824 - -delta_H -47.3629 kJ/mol # Calculated enthalpy of reaction Eu(Acetate)3 -# Enthalpy of formation: -504.32 kcal/mol + -delta_H -47.3629 kJ/mol # Calculated enthalpy of reaction Eu(Acetate)3 +# Enthalpy of formation: -504.32 kcal/mol -analytic -3.747e+1 1.9276e-3 -1.0318e+3 9.7078e+0 7.4558e+5 # -Range: 0-300 2 HCO3- + Eu+3 = Eu(CO3)2- + 2 H+ -llnl_gamma 4 log_k -8.3993 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)2- +# Enthalpy of formation: -0 kcal/mol 3 HCO3- + Eu+3 = Eu(CO3)3-3 + 3 H+ -llnl_gamma 4 log_k -16.8155 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)3-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)3-3 +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Eu+3 = Eu(HPO4)2- -llnl_gamma 4 log_k 9.6 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(HPO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(HPO4)2- +# Enthalpy of formation: -0 kcal/mol # Redundant with EuO+ #2.0000 H2O + 1.0000 Eu+++ = Eu(OH)2+ +2.0000 H+ # -llnl_gamma 4.0 # log_k -14.8609 -# -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2+ -## Enthalpy of formation: -0 kcal/mol +# -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2+ +## Enthalpy of formation: -0 kcal/mol 2 H2O + HCO3- + Eu+3 = Eu(OH)2CO3- + 3 H+ -llnl_gamma 4 log_k -17.8462 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2CO3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2CO3- +# Enthalpy of formation: -0 kcal/mol # Redundant with EuO2H #3.0000 H2O + 1.0000 Eu+++ = Eu(OH)3 +3.0000 H+ # -llnl_gamma 3.0 # log_k -24.1253 -# -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)3 -## Enthalpy of formation: -0 kcal/mol +# -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)3 +## Enthalpy of formation: -0 kcal/mol # Redundant with EuO2- #4.0000 H2O + 1.0000 Eu+++ = Eu(OH)4- +4.0000 H+ # -llnl_gamma 4.0 # log_k -36.5958 -# -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)4- -## Enthalpy of formation: -0 kcal/mol +# -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)4- +## Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Eu+3 = Eu(PO4)2-3 + 2 H+ -llnl_gamma 4 log_k -3.9837 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Eu+3 = Eu(SO4)2- -llnl_gamma 4 log_k 5.4693 - -delta_H 25.627 kJ/mol # Calculated enthalpy of reaction Eu(SO4)2- -# Enthalpy of formation: -2399 kJ/mol + -delta_H 25.627 kJ/mol # Calculated enthalpy of reaction Eu(SO4)2- +# Enthalpy of formation: -2399 kJ/mol -analytic 4.5178e+2 1.2285e-1 -1.34e+4 -1.7697e+2 -2.0922e+2 # -Range: 0-300 2 H2O + 2 Eu+3 = Eu2(OH)2+4 + 2 H+ -llnl_gamma 5.5 log_k -6.9182 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu2(OH)2+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol Eu+3 + Br- = EuBr+2 -llnl_gamma 4.5 log_k 0.5572 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuBr+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction EuBr+2 +# Enthalpy of formation: -0 kcal/mol 2 Br- + Eu+3 = EuBr2+ -llnl_gamma 4 log_k 0.2145 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuBr2+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction EuBr2+ +# Enthalpy of formation: -0 kcal/mol Eu+3 + BrO3- = EuBrO3+2 -llnl_gamma 4.5 log_k 4.5823 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuBrO3+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction EuBrO3+2 +# Enthalpy of formation: -0 kcal/mol Eu+3 + HAcetate = EuAcetate+2 + H+ -llnl_gamma 4.5 log_k -1.9571 - -delta_H -14.5603 kJ/mol # Calculated enthalpy of reaction EuAcetate+2 -# Enthalpy of formation: -264.28 kcal/mol + -delta_H -14.5603 kJ/mol # Calculated enthalpy of reaction EuAcetate+2 +# Enthalpy of formation: -264.28 kcal/mol -analytic -1.509e+1 1.0352e-3 -6.4435e+2 4.6225e+0 3.1649e+5 # -Range: 0-300 HCO3- + Eu+3 = EuCO3+ + H+ -llnl_gamma 4 log_k -2.4057 - -delta_H 90.7844 kJ/mol # Calculated enthalpy of reaction EuCO3+ -# Enthalpy of formation: -287.9 kcal/mol + -delta_H 90.7844 kJ/mol # Calculated enthalpy of reaction EuCO3+ +# Enthalpy of formation: -287.9 kcal/mol -analytic 2.3548e+2 5.3819e-2 -6.9908e+3 -9.3137e+1 -1.0915e+2 # -Range: 0-300 Eu+2 + Cl- = EuCl+ -llnl_gamma 4 log_k 0.3819 - -delta_H 8.50607 kJ/mol # Calculated enthalpy of reaction EuCl+ -# Enthalpy of formation: -164 kcal/mol + -delta_H 8.50607 kJ/mol # Calculated enthalpy of reaction EuCl+ +# Enthalpy of formation: -164 kcal/mol -analytic 6.8695e+1 3.7619e-2 -1.0809e+3 -3.0665e+1 -1.6887e+1 # -Range: 0-300 Eu+3 + Cl- = EuCl+2 -llnl_gamma 4.5 log_k 0.3086 - -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction EuCl+2 -# Enthalpy of formation: -181.3 kcal/mol + -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction EuCl+2 +# Enthalpy of formation: -181.3 kcal/mol -analytic 7.9275e+1 3.7878e-2 -1.7895e+3 -3.4041e+1 -2.7947e+1 # -Range: 0-300 2 Cl- + Eu+2 = EuCl2 -llnl_gamma 3 log_k 1.2769 - -delta_H 5.71534 kJ/mol # Calculated enthalpy of reaction EuCl2 -# Enthalpy of formation: -204.6 kcal/mol + -delta_H 5.71534 kJ/mol # Calculated enthalpy of reaction EuCl2 +# Enthalpy of formation: -204.6 kcal/mol -analytic 1.0474e+2 6.7132e-2 -7.0448e+2 -4.8928e+1 -1.1024e+1 # -Range: 0-300 2 Cl- + Eu+3 = EuCl2+ -llnl_gamma 4 log_k -0.0425 - -delta_H 18.6857 kJ/mol # Calculated enthalpy of reaction EuCl2+ -# Enthalpy of formation: -220.1 kcal/mol + -delta_H 18.6857 kJ/mol # Calculated enthalpy of reaction EuCl2+ +# Enthalpy of formation: -220.1 kcal/mol -analytic 2.1758e+2 8.0336e-2 -5.5499e+3 -9.0087e+1 -8.6665e+1 # -Range: 0-300 3 Cl- + Eu+3 = EuCl3 -llnl_gamma 3 log_k -0.4669 - -delta_H 11.2926 kJ/mol # Calculated enthalpy of reaction EuCl3 -# Enthalpy of formation: -261.8 kcal/mol + -delta_H 11.2926 kJ/mol # Calculated enthalpy of reaction EuCl3 +# Enthalpy of formation: -261.8 kcal/mol -analytic 4.2075e+2 1.289e-1 -1.1288e+4 -1.7043e+2 -1.7627e+2 # -Range: 0-300 3 Cl- + Eu+2 = EuCl3- -llnl_gamma 4 log_k 2.0253 - -delta_H -3.76978 kJ/mol # Calculated enthalpy of reaction EuCl3- -# Enthalpy of formation: -246.8 kcal/mol + -delta_H -3.76978 kJ/mol # Calculated enthalpy of reaction EuCl3- +# Enthalpy of formation: -246.8 kcal/mol -analytic 1.1546e+1 6.4683e-2 3.7299e+3 -1.6672e+1 5.8196e+1 # -Range: 0-300 4 Cl- + Eu+3 = EuCl4- -llnl_gamma 4 log_k -0.8913 - -delta_H -9.90771 kJ/mol # Calculated enthalpy of reaction EuCl4- -# Enthalpy of formation: -306.8 kcal/mol + -delta_H -9.90771 kJ/mol # Calculated enthalpy of reaction EuCl4- +# Enthalpy of formation: -306.8 kcal/mol -analytic 4.8122e+2 1.3081e-1 -1.295e+4 -1.9302e+2 -2.0222e+2 # -Range: 0-300 4 Cl- + Eu+2 = EuCl4-2 -llnl_gamma 4 log_k 2.847 - -delta_H -19.9493 kJ/mol # Calculated enthalpy of reaction EuCl4-2 -# Enthalpy of formation: -290.6 kcal/mol + -delta_H -19.9493 kJ/mol # Calculated enthalpy of reaction EuCl4-2 +# Enthalpy of formation: -290.6 kcal/mol -analytic -1.2842e+2 5.0789e-2 9.8815e+3 3.3565e+1 1.5423e+2 # -Range: 0-300 F- + Eu+2 = EuF+ -llnl_gamma 4 log_k -1.3487 - -delta_H 16.9452 kJ/mol # Calculated enthalpy of reaction EuF+ -# Enthalpy of formation: -202.2 kcal/mol + -delta_H 16.9452 kJ/mol # Calculated enthalpy of reaction EuF+ +# Enthalpy of formation: -202.2 kcal/mol -analytic 6.2412e+1 3.5839e-2 -1.366e+3 -2.8223e+1 -2.1333e+1 # -Range: 0-300 F- + Eu+3 = EuF+2 -llnl_gamma 4.5 log_k 4.442 - -delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction EuF+2 -# Enthalpy of formation: -219.2 kcal/mol + -delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction EuF+2 +# Enthalpy of formation: -219.2 kcal/mol -analytic 1.0063e+2 4.1834e-2 -2.7355e+3 -4.0195e+1 -4.2714e+1 # -Range: 0-300 2 F- + Eu+2 = EuF2 -llnl_gamma 3 log_k -2.0378 - -delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction EuF2 -# Enthalpy of formation: -282.2 kcal/mol + -delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction EuF2 +# Enthalpy of formation: -282.2 kcal/mol -analytic 1.2065e+2 7.1705e-2 -1.7998e+3 -5.576e+1 -2.8121e+1 # -Range: 0-300 2 F- + Eu+3 = EuF2+ -llnl_gamma 4 log_k 7.7112 - -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction EuF2+ -# Enthalpy of formation: -301.7 kcal/mol + -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction EuF2+ +# Enthalpy of formation: -301.7 kcal/mol -analytic 2.4099e+2 8.4714e-2 -5.7702e+3 -9.664e+1 -9.0109e+1 # -Range: 0-300 3 F- + Eu+3 = EuF3 -llnl_gamma 3 log_k 10.1741 - -delta_H -8.9956 kJ/mol # Calculated enthalpy of reaction EuF3 -# Enthalpy of formation: -387.3 kcal/mol + -delta_H -8.9956 kJ/mol # Calculated enthalpy of reaction EuF3 +# Enthalpy of formation: -387.3 kcal/mol -analytic 4.5022e+2 1.356e-1 -1.0801e+4 -1.7951e+2 -1.6867e+2 # -Range: 0-300 3 F- + Eu+2 = EuF3- -llnl_gamma 4 log_k -2.5069 - -delta_H 3.5564 kJ/mol # Calculated enthalpy of reaction EuF3- -# Enthalpy of formation: -365.7 kcal/mol + -delta_H 3.5564 kJ/mol # Calculated enthalpy of reaction EuF3- +# Enthalpy of formation: -365.7 kcal/mol -analytic -2.8441e+1 5.5972e-2 4.4573e+3 -2.2782e+0 6.9558e+1 # -Range: 0-300 4 F- + Eu+3 = EuF4- -llnl_gamma 4 log_k 12.1239 - -delta_H -52.3 kJ/mol # Calculated enthalpy of reaction EuF4- -# Enthalpy of formation: -477.8 kcal/mol + -delta_H -52.3 kJ/mol # Calculated enthalpy of reaction EuF4- +# Enthalpy of formation: -477.8 kcal/mol -analytic 5.0246e+2 1.3629e-1 -1.1092e+4 -1.9952e+2 -1.7323e+2 # -Range: 0-300 4 F- + Eu+2 = EuF4-2 -llnl_gamma 4 log_k -2.8294 - -delta_H -37.656 kJ/mol # Calculated enthalpy of reaction EuF4-2 -# Enthalpy of formation: -455.7 kcal/mol + -delta_H -37.656 kJ/mol # Calculated enthalpy of reaction EuF4-2 +# Enthalpy of formation: -455.7 kcal/mol -analytic -1.873e+2 3.9237e-2 1.2303e+4 5.3179e+1 1.9204e+2 # -Range: 0-300 HPO4-2 + H+ + Eu+3 = EuH2PO4+2 -llnl_gamma 4.5 log_k 9.4484 - -delta_H -17.0916 kJ/mol # Calculated enthalpy of reaction EuH2PO4+2 -# Enthalpy of formation: -457.6 kcal/mol + -delta_H -17.0916 kJ/mol # Calculated enthalpy of reaction EuH2PO4+2 +# Enthalpy of formation: -457.6 kcal/mol -analytic 1.0873e+2 6.3416e-2 2.7202e+2 -4.8113e+1 4.2122e+0 # -Range: 0-300 HCO3- + Eu+3 = EuHCO3+2 -llnl_gamma 4.5 log_k 1.6258 - -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction EuHCO3+2 -# Enthalpy of formation: -307.5 kcal/mol + -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction EuHCO3+2 +# Enthalpy of formation: -307.5 kcal/mol -analytic 3.9266e+1 3.1608e-2 -9.8731e+1 -1.8875e+1 -1.5524e+0 # -Range: 0-300 HPO4-2 + Eu+3 = EuHPO4+ -llnl_gamma 4 log_k 5.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuHPO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction EuHPO4+ +# Enthalpy of formation: -0 kcal/mol IO3- + Eu+3 = EuIO3+2 -llnl_gamma 4.5 log_k 2.156 - -delta_H 11.8314 kJ/mol # Calculated enthalpy of reaction EuIO3+2 -# Enthalpy of formation: -814.927 kJ/mol + -delta_H 11.8314 kJ/mol # Calculated enthalpy of reaction EuIO3+2 +# Enthalpy of formation: -814.927 kJ/mol -analytic 1.497e+2 4.7369e-2 -4.1559e+3 -5.9687e+1 -6.4893e+1 # -Range: 0-300 NO3- + Eu+3 = EuNO3+2 -llnl_gamma 4.5 log_k 0.8745 - -delta_H -32.0955 kJ/mol # Calculated enthalpy of reaction EuNO3+2 -# Enthalpy of formation: -201.8 kcal/mol + -delta_H -32.0955 kJ/mol # Calculated enthalpy of reaction EuNO3+2 +# Enthalpy of formation: -201.8 kcal/mol -analytic 1.7398e+1 2.5467e-2 2.2683e+3 -1.281e+1 3.5389e+1 # -Range: 0-300 H2O + Eu+3 = EuO+ + 2 H+ -llnl_gamma 4 log_k -16.337 - -delta_H 110.947 kJ/mol # Calculated enthalpy of reaction EuO+ -# Enthalpy of formation: -186.5 kcal/mol + -delta_H 110.947 kJ/mol # Calculated enthalpy of reaction EuO+ +# Enthalpy of formation: -186.5 kcal/mol -analytic 1.8876e+2 3.0194e-2 -1.3836e+4 -6.777e+1 -2.1595e+2 # -Range: 0-300 2 H2O + Eu+3 = EuO2- + 4 H+ -llnl_gamma 4 log_k -34.5066 - -delta_H 281.307 kJ/mol # Calculated enthalpy of reaction EuO2- -# Enthalpy of formation: -214.1 kcal/mol + -delta_H 281.307 kJ/mol # Calculated enthalpy of reaction EuO2- +# Enthalpy of formation: -214.1 kcal/mol -analytic 7.5244e+1 3.7089e-4 -1.3587e+4 -2.3859e+1 -4.6713e+5 # -Range: 0-300 2 H2O + Eu+3 = EuO2H + 3 H+ -llnl_gamma 3 log_k -25.4173 - -delta_H 222.313 kJ/mol # Calculated enthalpy of reaction EuO2H -# Enthalpy of formation: -228.2 kcal/mol + -delta_H 222.313 kJ/mol # Calculated enthalpy of reaction EuO2H +# Enthalpy of formation: -228.2 kcal/mol -analytic 3.6754e+2 5.3868e-2 -2.4034e+4 -1.3272e+2 -3.7514e+2 # -Range: 0-300 2 HCO3- + H2O + Eu+3 = EuOH(CO3)2-2 + 3 H+ -llnl_gamma 4 log_k -15.176 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuOH(CO3)2-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction EuOH(CO3)2-2 +# Enthalpy of formation: -0 kcal/mol H2O + Eu+3 = EuOH+2 + H+ -llnl_gamma 4.5 log_k -7.9075 - -delta_H 78.0065 kJ/mol # Calculated enthalpy of reaction EuOH+2 -# Enthalpy of formation: -194.373 kcal/mol + -delta_H 78.0065 kJ/mol # Calculated enthalpy of reaction EuOH+2 +# Enthalpy of formation: -194.373 kcal/mol -analytic 6.7691e+1 1.2066e-2 -6.1871e+3 -2.3617e+1 -9.6563e+1 # -Range: 0-300 HCO3- + H2O + Eu+3 = EuOHCO3 + 2 H+ -llnl_gamma 3 log_k -8.4941 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3 +# Enthalpy of formation: -0 kcal/mol HPO4-2 + Eu+3 = EuPO4 + H+ -llnl_gamma 3 log_k -0.1218 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4 +# Enthalpy of formation: -0 kcal/mol SO4-2 + Eu+3 = EuSO4+ -llnl_gamma 4 log_k 3.643 - -delta_H 62.3416 kJ/mol # Calculated enthalpy of reaction EuSO4+ -# Enthalpy of formation: -347.2 kcal/mol + -delta_H 62.3416 kJ/mol # Calculated enthalpy of reaction EuSO4+ +# Enthalpy of formation: -347.2 kcal/mol -analytic 3.0587e+2 8.6208e-2 -9.0387e+3 -1.2026e+2 -1.4113e+2 # -Range: 0-300 2 HAcetate + Fe+2 = Fe(Acetate)2 + 2 H+ -llnl_gamma 3 log_k -7.0295 - -delta_H -20.2924 kJ/mol # Calculated enthalpy of reaction Fe(Acetate)2 -# Enthalpy of formation: -259.1 kcal/mol + -delta_H -20.2924 kJ/mol # Calculated enthalpy of reaction Fe(Acetate)2 +# Enthalpy of formation: -259.1 kcal/mol -analytic -2.9862e+1 1.3901e-3 -1.6908e+3 8.6283e+0 6.0125e+5 # -Range: 0-300 2 H2O + Fe+2 = Fe(OH)2 + 2 H+ -llnl_gamma 3 log_k -20.6 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2 +# Enthalpy of formation: -0 kcal/mol 2 H2O + Fe+3 = Fe(OH)2+ + 2 H+ -llnl_gamma 4 log_k -5.67 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2+ +# Enthalpy of formation: -0 kcal/mol 3 H2O + Fe+3 = Fe(OH)3 + 3 H+ -llnl_gamma 3 log_k -12 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3 +# Enthalpy of formation: -0 kcal/mol 3 H2O + Fe+2 = Fe(OH)3- + 3 H+ -llnl_gamma 4 log_k -31 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3- +# Enthalpy of formation: -0 kcal/mol 4 H2O + Fe+3 = Fe(OH)4- + 4 H+ -llnl_gamma 4 log_k -21.6 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4- +# Enthalpy of formation: -0 kcal/mol 4 H2O + Fe+2 = Fe(OH)4-2 + 4 H+ -llnl_gamma 4 log_k -46 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4-2 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Fe+3 = Fe(SO4)2- -llnl_gamma 4 log_k 3.2137 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(SO4)2- +# Enthalpy of formation: -0 kcal/mol 2 H2O + 2 Fe+3 = Fe2(OH)2+4 + 2 H+ -llnl_gamma 5.5 log_k -2.95 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe2(OH)2+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol 4 H2O + 3 Fe+3 = Fe3(OH)4+5 + 4 H+ -llnl_gamma 6 log_k -6.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe3(OH)4+5 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe3(OH)4+5 +# Enthalpy of formation: -0 kcal/mol Fe+2 + HAcetate = FeAcetate+ + H+ -llnl_gamma 4 log_k -3.4671 - -delta_H -3.80744 kJ/mol # Calculated enthalpy of reaction FeAcetate+ -# Enthalpy of formation: -139.06 kcal/mol + -delta_H -3.80744 kJ/mol # Calculated enthalpy of reaction FeAcetate+ +# Enthalpy of formation: -139.06 kcal/mol -analytic -1.3781e+1 9.6253e-4 -7.531e+2 4.0135e+0 2.3416e+5 # -Range: 0-300 HCO3- + Fe+2 = FeCO3 + H+ -llnl_gamma 3 log_k -5.5988 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeCO3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction FeCO3 +# Enthalpy of formation: -0 kcal/mol HCO3- + Fe+3 = FeCO3+ + H+ -llnl_gamma 4 log_k -0.6088 - -delta_H -50.208 kJ/mol # Calculated enthalpy of reaction FeCO3+ -# Enthalpy of formation: -188.748 kcal/mol + -delta_H -50.208 kJ/mol # Calculated enthalpy of reaction FeCO3+ +# Enthalpy of formation: -188.748 kcal/mol -analytic 1.71e+2 8.0413e-2 -4.3217e+2 -7.8449e+1 -6.7948e+0 # -Range: 0-300 Fe+2 + Cl- = FeCl+ -llnl_gamma 4 log_k -0.1605 - -delta_H 3.02503 kJ/mol # Calculated enthalpy of reaction FeCl+ -# Enthalpy of formation: -61.26 kcal/mol + -delta_H 3.02503 kJ/mol # Calculated enthalpy of reaction FeCl+ +# Enthalpy of formation: -61.26 kcal/mol -analytic 8.2435e+1 3.7755e-2 -1.4765e+3 -3.5918e+1 -2.3064e+1 # -Range: 0-300 Fe+3 + Cl- = FeCl+2 -llnl_gamma 4.5 log_k -0.8108 - -delta_H 36.6421 kJ/mol # Calculated enthalpy of reaction FeCl+2 -# Enthalpy of formation: -180.018 kJ/mol + -delta_H 36.6421 kJ/mol # Calculated enthalpy of reaction FeCl+2 +# Enthalpy of formation: -180.018 kJ/mol -analytic 1.6186e+2 5.9436e-2 -5.1913e+3 -6.5852e+1 -8.1053e+1 # -Range: 0-300 2 Cl- + Fe+2 = FeCl2 -llnl_gamma 3 log_k -2.4541 - -delta_H 6.46846 kJ/mol # Calculated enthalpy of reaction FeCl2 -# Enthalpy of formation: -100.37 kcal/mol + -delta_H 6.46846 kJ/mol # Calculated enthalpy of reaction FeCl2 +# Enthalpy of formation: -100.37 kcal/mol -analytic 1.9171e+2 7.807e-2 -4.1048e+3 -8.2292e+1 -6.4108e+1 # -Range: 0-300 2 Cl- + Fe+3 = FeCl2+ -llnl_gamma 4 log_k 2.13 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl2+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl2+ +# Enthalpy of formation: -0 kcal/mol 4 Cl- + Fe+3 = FeCl4- -llnl_gamma 4 log_k -0.79 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4- +# Enthalpy of formation: -0 kcal/mol 4 Cl- + Fe+2 = FeCl4-2 -llnl_gamma 4 log_k -1.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4-2 +# Enthalpy of formation: -0 kcal/mol -analytic -2.4108e+2 -6.0086e-3 9.7979e+3 8.4084e+1 1.5296e+2 # -Range: 0-300 Fe+2 + F- = FeF+ -llnl_gamma 4 log_k 1.36 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeF+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction FeF+ +# Enthalpy of formation: -0 kcal/mol Fe+3 + F- = FeF+2 -llnl_gamma 4.5 log_k 4.1365 - -delta_H 14.327 kJ/mol # Calculated enthalpy of reaction FeF+2 -# Enthalpy of formation: -370.601 kJ/mol + -delta_H 14.327 kJ/mol # Calculated enthalpy of reaction FeF+2 +# Enthalpy of formation: -370.601 kJ/mol -analytic 1.7546e+2 6.3754e-2 -4.3166e+3 -7.1052e+1 -6.7408e+1 # -Range: 0-300 2 F- + Fe+3 = FeF2+ -llnl_gamma 4 log_k 8.3498 - -delta_H 23.9776 kJ/mol # Calculated enthalpy of reaction FeF2+ -# Enthalpy of formation: -696.298 kJ/mol + -delta_H 23.9776 kJ/mol # Calculated enthalpy of reaction FeF2+ +# Enthalpy of formation: -696.298 kJ/mol -analytic 2.908e+2 1.0393e-1 -7.2118e+3 -1.1688e+2 -1.1262e+2 # -Range: 0-300 HPO4-2 + H+ + Fe+2 = FeH2PO4+ -llnl_gamma 4 log_k 2.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+ +# Enthalpy of formation: -0 kcal/mol HPO4-2 + H+ + Fe+3 = FeH2PO4+2 -llnl_gamma 4.5 log_k 4.17 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+2 +# Enthalpy of formation: -0 kcal/mol HCO3- + Fe+2 = FeHCO3+ -llnl_gamma 4 log_k 2.72 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeHCO3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction FeHCO3+ +# Enthalpy of formation: -0 kcal/mol HPO4-2 + Fe+2 = FeHPO4 -llnl_gamma 3 log_k 3.6 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4 +# Enthalpy of formation: -0 kcal/mol HPO4-2 + Fe+3 = FeHPO4+ -llnl_gamma 4 log_k 10.18 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4+ +# Enthalpy of formation: -0 kcal/mol NO2- + Fe+3 = FeNO2+2 -llnl_gamma 4.5 log_k 3.15 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeNO2+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction FeNO2+2 +# Enthalpy of formation: -0 kcal/mol NO3- + Fe+3 = FeNO3+2 -llnl_gamma 4.5 log_k 1 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeNO3+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction FeNO3+2 +# Enthalpy of formation: -0 kcal/mol H2O + Fe+2 = FeOH+ + H+ -llnl_gamma 4 log_k -9.5 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+ +# Enthalpy of formation: -0 kcal/mol H2O + Fe+3 = FeOH+2 + H+ -llnl_gamma 4.5 log_k -2.19 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+2 +# Enthalpy of formation: -0 kcal/mol HPO4-2 + Fe+2 = FePO4- + H+ -llnl_gamma 4 log_k -4.3918 - -delta_H 0 # Not possible to calculate enthalpy of reaction FePO4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction FePO4- +# Enthalpy of formation: -0 kcal/mol SO4-2 + Fe+2 = FeSO4 -llnl_gamma 3 log_k 2.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeSO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction FeSO4 +# Enthalpy of formation: -0 kcal/mol SO4-2 + Fe+3 = FeSO4+ -llnl_gamma 4 log_k 1.9276 - -delta_H 27.181 kJ/mol # Calculated enthalpy of reaction FeSO4+ -# Enthalpy of formation: -932.001 kJ/mol + -delta_H 27.181 kJ/mol # Calculated enthalpy of reaction FeSO4+ +# Enthalpy of formation: -932.001 kJ/mol -analytic 2.5178e+2 1.008e-1 -6.0977e+3 -1.0483e+2 -9.5223e+1 # -Range: 0-300 2 HAcetate + Gd+3 = Gd(Acetate)2+ + 2 H+ -llnl_gamma 4 log_k -4.9625 - -delta_H -22.3426 kJ/mol # Calculated enthalpy of reaction Gd(Acetate)2+ -# Enthalpy of formation: -401.74 kcal/mol + -delta_H -22.3426 kJ/mol # Calculated enthalpy of reaction Gd(Acetate)2+ +# Enthalpy of formation: -401.74 kcal/mol -analytic -4.3124e+1 1.2995e-4 -4.3494e+2 1.3677e+1 5.1224e+5 # -Range: 0-300 3 HAcetate + Gd+3 = Gd(Acetate)3 + 3 H+ -llnl_gamma 3 log_k -8.3489 - -delta_H -37.9907 kJ/mol # Calculated enthalpy of reaction Gd(Acetate)3 -# Enthalpy of formation: -521.58 kcal/mol + -delta_H -37.9907 kJ/mol # Calculated enthalpy of reaction Gd(Acetate)3 +# Enthalpy of formation: -521.58 kcal/mol -analytic -8.8296e+1 -5.0939e-3 1.2268e+3 2.8513e+1 6.0745e+5 # -Range: 0-300 2 HCO3- + Gd+3 = Gd(CO3)2- + 2 H+ -llnl_gamma 4 log_k -7.5576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(CO3)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(CO3)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Gd+3 = Gd(HPO4)2- -llnl_gamma 4 log_k 9.6 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(HPO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(HPO4)2- +# Enthalpy of formation: -0 kcal/mol # Redundant with GdO2- #4.0000 H2O + 1.0000 Gd+++ = Gd(OH)4- +4.0000 H+ # -llnl_gamma 4.0 # log_k -33.8803 -# -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)4- -## Enthalpy of formation: -0 kcal/mol +# -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)4- +## Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Gd+3 = Gd(PO4)2-3 + 2 H+ -llnl_gamma 4 log_k -3.9437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Gd+3 = Gd(SO4)2- -llnl_gamma 4 log_k 5.1 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(SO4)2- +# Enthalpy of formation: -0 kcal/mol Gd+3 + HAcetate = GdAcetate+2 + H+ -llnl_gamma 4.5 log_k -2.1037 - -delta_H -11.7152 kJ/mol # Calculated enthalpy of reaction GdAcetate+2 -# Enthalpy of formation: -283.1 kcal/mol + -delta_H -11.7152 kJ/mol # Calculated enthalpy of reaction GdAcetate+2 +# Enthalpy of formation: -283.1 kcal/mol -analytic -1.4118e+1 1.666e-3 -7.5206e+2 4.2614e+0 3.1187e+5 # -Range: 0-300 HCO3- + Gd+3 = GdCO3+ + H+ -llnl_gamma 4 log_k -2.479 - -delta_H 89.9476 kJ/mol # Calculated enthalpy of reaction GdCO3+ -# Enthalpy of formation: -307.6 kcal/mol + -delta_H 89.9476 kJ/mol # Calculated enthalpy of reaction GdCO3+ +# Enthalpy of formation: -307.6 kcal/mol -analytic 2.3628e+2 5.41e-2 -7.0746e+3 -9.3413e+1 -1.1046e+2 # -Range: 0-300 Gd+3 + Cl- = GdCl+2 -llnl_gamma 4.5 log_k 0.3086 - -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction GdCl+2 -# Enthalpy of formation: -200.6 kcal/mol + -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction GdCl+2 +# Enthalpy of formation: -200.6 kcal/mol -analytic 8.075e+1 3.8524e-2 -1.8591e+3 -3.4621e+1 -2.9034e+1 # -Range: 0-300 2 Cl- + Gd+3 = GdCl2+ -llnl_gamma 4 log_k -0.0425 - -delta_H 21.1961 kJ/mol # Calculated enthalpy of reaction GdCl2+ -# Enthalpy of formation: -239 kcal/mol + -delta_H 21.1961 kJ/mol # Calculated enthalpy of reaction GdCl2+ +# Enthalpy of formation: -239 kcal/mol -analytic 2.1754e+2 8.0996e-2 -5.6121e+3 -9.0067e+1 -8.7635e+1 # -Range: 0-300 3 Cl- + Gd+3 = GdCl3 -llnl_gamma 3 log_k -0.4669 - -delta_H 15.895 kJ/mol # Calculated enthalpy of reaction GdCl3 -# Enthalpy of formation: -280.2 kcal/mol + -delta_H 15.895 kJ/mol # Calculated enthalpy of reaction GdCl3 +# Enthalpy of formation: -280.2 kcal/mol -analytic 4.1398e+2 1.2829e-1 -1.123e+4 -1.677e+2 -1.7535e+2 # -Range: 0-300 4 Cl- + Gd+3 = GdCl4- -llnl_gamma 4 log_k -0.8913 - -delta_H -1.53971 kJ/mol # Calculated enthalpy of reaction GdCl4- -# Enthalpy of formation: -324.3 kcal/mol + -delta_H -1.53971 kJ/mol # Calculated enthalpy of reaction GdCl4- +# Enthalpy of formation: -324.3 kcal/mol -analytic 4.7684e+2 1.3157e-1 -1.3068e+4 -1.9118e+2 -2.0405e+2 # -Range: 0-300 Gd+3 + F- = GdF+2 -llnl_gamma 4.5 log_k 4.5886 - -delta_H 21.1292 kJ/mol # Calculated enthalpy of reaction GdF+2 -# Enthalpy of formation: -239.3 kcal/mol + -delta_H 21.1292 kJ/mol # Calculated enthalpy of reaction GdF+2 +# Enthalpy of formation: -239.3 kcal/mol -analytic 1.006e+2 4.2181e-2 -2.6024e+3 -4.0347e+1 -4.0637e+1 # -Range: 0-300 2 F- + Gd+3 = GdF2+ -llnl_gamma 4 log_k 7.9311 - -delta_H 11.2968 kJ/mol # Calculated enthalpy of reaction GdF2+ -# Enthalpy of formation: -321.8 kcal/mol + -delta_H 11.2968 kJ/mol # Calculated enthalpy of reaction GdF2+ +# Enthalpy of formation: -321.8 kcal/mol -analytic 2.3793e+2 8.4732e-2 -5.495e+3 -9.5689e+1 -8.5815e+1 # -Range: 0-300 3 F- + Gd+3 = GdF3 -llnl_gamma 3 log_k 10.4673 - -delta_H -11.506 kJ/mol # Calculated enthalpy of reaction GdF3 -# Enthalpy of formation: -407.4 kcal/mol + -delta_H -11.506 kJ/mol # Calculated enthalpy of reaction GdF3 +# Enthalpy of formation: -407.4 kcal/mol -analytic 4.4257e+2 1.35e-1 -1.0377e+4 -1.768e+2 -1.6205e+2 # -Range: 0-300 4 F- + Gd+3 = GdF4- -llnl_gamma 4 log_k 12.4904 - -delta_H -52.3 kJ/mol # Calculated enthalpy of reaction GdF4- -# Enthalpy of formation: -497.3 kcal/mol + -delta_H -52.3 kJ/mol # Calculated enthalpy of reaction GdF4- +# Enthalpy of formation: -497.3 kcal/mol -analytic 4.9026e+2 1.3534e-1 -1.0586e+4 -1.9501e+2 -1.6533e+2 # -Range: 0-300 HPO4-2 + H+ + Gd+3 = GdH2PO4+2 -llnl_gamma 4.5 log_k 9.4484 - -delta_H -14.9996 kJ/mol # Calculated enthalpy of reaction GdH2PO4+2 -# Enthalpy of formation: -476.6 kcal/mol + -delta_H -14.9996 kJ/mol # Calculated enthalpy of reaction GdH2PO4+2 +# Enthalpy of formation: -476.6 kcal/mol -analytic 1.1058e+2 6.4124e-2 1.3451e+2 -4.8758e+1 2.066e+0 # -Range: 0-300 HCO3- + Gd+3 = GdHCO3+2 -llnl_gamma 4.5 log_k 1.6991 - -delta_H 10.0332 kJ/mol # Calculated enthalpy of reaction GdHCO3+2 -# Enthalpy of formation: -326.7 kcal/mol + -delta_H 10.0332 kJ/mol # Calculated enthalpy of reaction GdHCO3+2 +# Enthalpy of formation: -326.7 kcal/mol -analytic 4.1973e+1 3.2521e-2 -2.3475e+2 -1.9864e+1 -3.6757e+0 # -Range: 0-300 HPO4-2 + Gd+3 = GdHPO4+ -llnl_gamma 4 log_k -185.109 - -delta_H 0 # Not possible to calculate enthalpy of reaction GdHPO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction GdHPO4+ +# Enthalpy of formation: -0 kcal/mol NO3- + Gd+3 = GdNO3+2 -llnl_gamma 4.5 log_k 0.4347 - -delta_H -25.8195 kJ/mol # Calculated enthalpy of reaction GdNO3+2 -# Enthalpy of formation: -219.8 kcal/mol + -delta_H -25.8195 kJ/mol # Calculated enthalpy of reaction GdNO3+2 +# Enthalpy of formation: -219.8 kcal/mol -analytic 2.0253e+1 2.6372e-2 1.8785e+3 -1.3723e+1 2.9306e+1 # -Range: 0-300 H2O + Gd+3 = GdO+ + 2 H+ -llnl_gamma 4 log_k -16.337 - -delta_H 113.039 kJ/mol # Calculated enthalpy of reaction GdO+ -# Enthalpy of formation: -205.5 kcal/mol + -delta_H 113.039 kJ/mol # Calculated enthalpy of reaction GdO+ +# Enthalpy of formation: -205.5 kcal/mol -analytic 2.0599e+2 3.2521e-2 -1.4547e+4 -7.4048e+1 -2.2705e+2 # -Range: 0-300 2 H2O + Gd+3 = GdO2- + 4 H+ -llnl_gamma 4 log_k -34.4333 - -delta_H 283.817 kJ/mol # Calculated enthalpy of reaction GdO2- -# Enthalpy of formation: -233 kcal/mol + -delta_H 283.817 kJ/mol # Calculated enthalpy of reaction GdO2- +# Enthalpy of formation: -233 kcal/mol -analytic 1.2067e+2 6.6276e-3 -1.5531e+4 -4.0448e+1 -4.3587e+5 # -Range: 0-300 2 H2O + Gd+3 = GdO2H + 3 H+ -llnl_gamma 3 log_k -25.2707 - -delta_H 224.405 kJ/mol # Calculated enthalpy of reaction GdO2H -# Enthalpy of formation: -247.2 kcal/mol + -delta_H 224.405 kJ/mol # Calculated enthalpy of reaction GdO2H +# Enthalpy of formation: -247.2 kcal/mol -analytic 3.6324e+2 4.7938e-2 -2.4275e+4 -1.2988e+2 -3.7889e+2 # -Range: 0-300 H2O + Gd+3 = GdOH+2 + H+ -llnl_gamma 4.5 log_k -7.9075 - -delta_H 79.9855 kJ/mol # Calculated enthalpy of reaction GdOH+2 -# Enthalpy of formation: -213.4 kcal/mol + -delta_H 79.9855 kJ/mol # Calculated enthalpy of reaction GdOH+2 +# Enthalpy of formation: -213.4 kcal/mol -analytic 8.3265e+1 1.4153e-2 -6.8229e+3 -2.9301e+1 -1.0649e+2 # -Range: 0-300 HPO4-2 + Gd+3 = GdPO4 + H+ -llnl_gamma 3 log_k -0.1218 - -delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4 +# Enthalpy of formation: -0 kcal/mol SO4-2 + Gd+3 = GdSO4+ -llnl_gamma 4 log_k -3.687 - -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction GdSO4+ -# Enthalpy of formation: -376.8 kcal/mol + -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction GdSO4+ +# Enthalpy of formation: -376.8 kcal/mol -analytic 3.0783e+2 8.6798e-2 -1.1246e+4 -1.2109e+2 -1.7557e+2 # -Range: 0-300 O_phthalate-2 + H+ = H(O_phthalate)- -llnl_gamma 4 log_k 5.408 - -delta_H 0 # Not possible to calculate enthalpy of reaction H(O_phthalate)- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction H(O_phthalate)- +# Enthalpy of formation: -0 kcal/mol 2 H+ + CrO4-2 = H2CrO4 -llnl_gamma 3 log_k 5.175 - -delta_H 42.8274 kJ/mol # Calculated enthalpy of reaction H2CrO4 -# Enthalpy of formation: -200.364 kcal/mol + -delta_H 42.8274 kJ/mol # Calculated enthalpy of reaction H2CrO4 +# Enthalpy of formation: -200.364 kcal/mol -analytic 4.2958e+2 1.4939e-1 -1.1474e+4 -1.7396e+2 -1.9499e+2 # -Range: 0-200 2 H+ + 2 F- = H2F2 -llnl_gamma 3 log_k 6.768 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2F2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction H2F2 +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + 2 H+ = H2P2O7-2 + H2O -llnl_gamma 4 log_k 12.0709 - -delta_H 19.7192 kJ/mol # Calculated enthalpy of reaction H2P2O7-2 -# Enthalpy of formation: -544.6 kcal/mol + -delta_H 19.7192 kJ/mol # Calculated enthalpy of reaction H2P2O7-2 +# Enthalpy of formation: -544.6 kcal/mol -analytic 1.4825e+2 6.7021e-2 -2.8329e+3 -5.9251e+1 -4.4248e+1 # -Range: 0-300 3 H+ + HPO4-2 + F- = H2PO3F + H2O -llnl_gamma 3 log_k 12.1047 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2PO3F -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction H2PO3F +# Enthalpy of formation: -0 kcal/mol HPO4-2 + H+ = H2PO4- -llnl_gamma 4 log_k 7.2054 - -delta_H -4.20492 kJ/mol # Calculated enthalpy of reaction H2PO4- -# Enthalpy of formation: -309.82 kcal/mol + -delta_H -4.20492 kJ/mol # Calculated enthalpy of reaction H2PO4- +# Enthalpy of formation: -309.82 kcal/mol -analytic 8.2149e+1 3.4077e-2 -1.0431e+3 -3.297e+1 -1.6301e+1 # -Range: 0-300 @@ -4335,3030 +4335,3030 @@ HPO4-2 + H+ = H2PO4- HS- + H+ = H2S -llnl_gamma 3 log_k 6.9877 - -delta_H -21.5518 kJ/mol # Calculated enthalpy of reaction H2S -# Enthalpy of formation: -9.001 kcal/mol + -delta_H -21.5518 kJ/mol # Calculated enthalpy of reaction H2S +# Enthalpy of formation: -9.001 kcal/mol -analytic 3.9283e+1 2.8727e-2 1.3477e+3 -1.8331e+1 2.1018e+1 # -Range: 0-300 2 H+ + SO3-2 = H2SO3 -llnl_gamma 3 log_k 9.2132 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2SO3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction H2SO3 +# Enthalpy of formation: -0 kcal/mol 2 H+ + SO4-2 = H2SO4 -llnl_gamma 3 log_k -1.0209 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2SO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction H2SO4 +# Enthalpy of formation: -0 kcal/mol 2 H+ + Se-2 = H2Se -llnl_gamma 3 log_k 18.7606 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2Se -# Enthalpy of formation: 19.412 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction H2Se +# Enthalpy of formation: 19.412 kJ/mol -analytic 3.6902e+2 1.2855e-1 -5.59e+3 -1.4946e+2 -9.5054e+1 # -Range: 0-200 2 H+ + SeO3-2 = H2SeO3 -llnl_gamma 3 log_k 9.8589 - -delta_H 1.7238 kJ/mol # Calculated enthalpy of reaction H2SeO3 -# Enthalpy of formation: -507.469 kJ/mol + -delta_H 1.7238 kJ/mol # Calculated enthalpy of reaction H2SeO3 +# Enthalpy of formation: -507.469 kJ/mol -analytic 2.785e+2 1.046e-1 -5.4934e+3 -1.1371e+2 -9.3383e+1 # -Range: 0-200 2 H2O + SiO2 = H2SiO4-2 + 2 H+ -llnl_gamma 4 log_k -22.96 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2SiO4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction H2SiO4-2 +# Enthalpy of formation: -0 kcal/mol 2 H+ + TcO4-2 = H2TcO4 -llnl_gamma 3 log_k 9.0049 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2TcO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction H2TcO4 +# Enthalpy of formation: -0 kcal/mol 2 H2O + VO2+ = H2VO4- + 2 H+ -llnl_gamma 4 log_k -7.0922 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2VO4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction H2VO4- +# Enthalpy of formation: -0 kcal/mol -analytic 1.7105e+1 -1.7503e-2 -4.2671e+3 -1.891e+0 -6.6589e+1 # -Range: 0-300 H2AsO4- + H+ = H3AsO4 -llnl_gamma 3 log_k 2.2492 - -delta_H 7.17876 kJ/mol # Calculated enthalpy of reaction H3AsO4 -# Enthalpy of formation: -902.381 kJ/mol + -delta_H 7.17876 kJ/mol # Calculated enthalpy of reaction H3AsO4 +# Enthalpy of formation: -902.381 kJ/mol -analytic 1.4043e+2 4.6288e-2 -3.5868e+3 -5.656e+1 -6.0957e+1 # -Range: 0-200 3 H+ + 2 HPO4-2 = H3P2O7- + H2O -llnl_gamma 4 log_k 14.4165 - -delta_H 21.8112 kJ/mol # Calculated enthalpy of reaction H3P2O7- -# Enthalpy of formation: -544.1 kcal/mol + -delta_H 21.8112 kJ/mol # Calculated enthalpy of reaction H3P2O7- +# Enthalpy of formation: -544.1 kcal/mol -analytic 2.3157e+2 1.0161e-1 -4.3723e+3 -9.405e+1 -6.8295e+1 # -Range: 0-300 2 H+ + HPO4-2 = H3PO4 -llnl_gamma 3 log_k 9.3751 - -delta_H 3.74468 kJ/mol # Calculated enthalpy of reaction H3PO4 -# Enthalpy of formation: -307.92 kcal/mol + -delta_H 3.74468 kJ/mol # Calculated enthalpy of reaction H3PO4 +# Enthalpy of formation: -307.92 kcal/mol -analytic 1.838e+2 6.732e-2 -3.7792e+3 -7.3463e+1 -5.9025e+1 # -Range: 0-300 8 H2O + 4 SiO2 = H4(H2SiO4)4-4 + 4 H+ -llnl_gamma 4 log_k -35.94 - -delta_H 0 # Not possible to calculate enthalpy of reaction H4(H2SiO4)4-4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction H4(H2SiO4)4-4 +# Enthalpy of formation: -0 kcal/mol 4 H+ + 2 HPO4-2 = H4P2O7 + H2O -llnl_gamma 3 log_k 15.9263 - -delta_H 29.7226 kJ/mol # Calculated enthalpy of reaction H4P2O7 -# Enthalpy of formation: -2268.6 kJ/mol + -delta_H 29.7226 kJ/mol # Calculated enthalpy of reaction H4P2O7 +# Enthalpy of formation: -2268.6 kJ/mol -analytic 6.9026e+2 2.4309e-1 -1.6165e+4 -2.7989e+2 -2.7475e+2 # -Range: 0-200 8 H2O + 4 SiO2 = H6(H2SiO4)4-2 + 2 H+ -llnl_gamma 4 log_k -13.64 - -delta_H 0 # Not possible to calculate enthalpy of reaction H6(H2SiO4)4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction H6(H2SiO4)4-2 +# Enthalpy of formation: -0 kcal/mol 2 H2O + Al+3 = HAlO2 + 3 H+ -llnl_gamma 3 log_k -16.4329 - -delta_H 144.704 kJ/mol # Calculated enthalpy of reaction HAlO2 -# Enthalpy of formation: -230.73 kcal/mol + -delta_H 144.704 kJ/mol # Calculated enthalpy of reaction HAlO2 +# Enthalpy of formation: -230.73 kcal/mol -analytic 4.2012e+1 1.998e-2 -7.7847e+3 -1.547e+1 -1.2149e+2 # -Range: 0-300 H2AsO3- + H+ = HAsO2 + H2O -llnl_gamma 3 log_k 9.2792 - -delta_H 0 # Not possible to calculate enthalpy of reaction HAsO2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HAsO2 +# Enthalpy of formation: -0 kcal/mol -analytic 3.129e+2 9.3052e-2 -6.5052e+3 -1.251e+2 -1.1058e+2 # -Range: 0-200 H2AsO4- + H+ + F- = HAsO3F- + H2O -llnl_gamma 4 log_k 46.1158 - -delta_H 0 # Not possible to calculate enthalpy of reaction HAsO3F- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HAsO3F- +# Enthalpy of formation: -0 kcal/mol H2AsO4- = HAsO4-2 + H+ -llnl_gamma 4 log_k -6.7583 - -delta_H 3.22168 kJ/mol # Calculated enthalpy of reaction HAsO4-2 -# Enthalpy of formation: -216.62 kcal/mol + -delta_H 3.22168 kJ/mol # Calculated enthalpy of reaction HAsO4-2 +# Enthalpy of formation: -216.62 kcal/mol -analytic -8.4546e+1 -3.463e-2 1.1829e+3 3.3997e+1 1.8483e+1 # -Range: 0-300 3 H+ + 2 HS- + H2AsO3- = HAsS2 + 3 H2O -llnl_gamma 3 log_k 30.4803 - -delta_H 0 # Not possible to calculate enthalpy of reaction HAsS2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HAsS2 +# Enthalpy of formation: -0 kcal/mol H+ + BrO- = HBrO -llnl_gamma 3 log_k 8.3889 - -delta_H 0 # Not possible to calculate enthalpy of reaction HBrO -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HBrO +# Enthalpy of formation: -0 kcal/mol H+ + Cyanide- = HCyanide -llnl_gamma 3 log_k 9.2359 - -delta_H -43.5136 kJ/mol # Calculated enthalpy of reaction HCyanide -# Enthalpy of formation: 25.6 kcal/mol + -delta_H -43.5136 kJ/mol # Calculated enthalpy of reaction HCyanide +# Enthalpy of formation: 25.6 kcal/mol -analytic 1.0536e+1 2.3105e-2 3.3038e+3 -7.7786e+0 5.155e+1 # -Range: 0-300 H+ + Cl- = HCl -llnl_gamma 3 log_k -0.67 - -delta_H 0 # Not possible to calculate enthalpy of reaction HCl -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HCl +# Enthalpy of formation: -0 kcal/mol -analytic 4.1893e+2 1.1103e-1 -1.1784e+4 -1.6697e+2 -1.84e+2 # -Range: 0-300 H+ + ClO- = HClO -llnl_gamma 3 log_k 7.5692 - -delta_H 0 # Not possible to calculate enthalpy of reaction HClO -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HClO +# Enthalpy of formation: -0 kcal/mol H+ + ClO2- = HClO2 -llnl_gamma 3 log_k 3.1698 - -delta_H 0 # Not possible to calculate enthalpy of reaction HClO2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HClO2 +# Enthalpy of formation: -0 kcal/mol 2 H2O + Co+2 = HCoO2- + 3 H+ -llnl_gamma 4 log_k -21.243 - -delta_H 0 # Not possible to calculate enthalpy of reaction HCoO2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HCoO2- +# Enthalpy of formation: -0 kcal/mol H+ + CrO4-2 = HCrO4- -llnl_gamma 4 log_k 6.4944 - -delta_H 2.9288 kJ/mol # Calculated enthalpy of reaction HCrO4- -# Enthalpy of formation: -209.9 kcal/mol + -delta_H 2.9288 kJ/mol # Calculated enthalpy of reaction HCrO4- +# Enthalpy of formation: -209.9 kcal/mol -analytic 4.4944e+1 3.274e-2 1.84e+2 -1.9722e+1 2.8578e+0 # -Range: 0-300 H+ + F- = HF -llnl_gamma 3 log_k 3.1681 - -delta_H 13.87 kJ/mol # Calculated enthalpy of reaction HF -# Enthalpy of formation: -76.835 kcal/mol + -delta_H 13.87 kJ/mol # Calculated enthalpy of reaction HF +# Enthalpy of formation: -76.835 kcal/mol -analytic 8.6626e+1 3.2861e-2 -2.3026e+3 -3.4559e+1 -3.5956e+1 # -Range: 0-300 2 F- + H+ = HF2- -llnl_gamma 4 log_k 2.5509 - -delta_H 20.7526 kJ/mol # Calculated enthalpy of reaction HF2- -# Enthalpy of formation: -155.34 kcal/mol + -delta_H 20.7526 kJ/mol # Calculated enthalpy of reaction HF2- +# Enthalpy of formation: -155.34 kcal/mol -analytic 1.4359e+2 4.0866e-2 -4.6776e+3 -5.5574e+1 -7.3032e+1 # -Range: 0-300 IO3- + H+ = HIO3 -llnl_gamma 3 log_k 0.4915 - -delta_H 0 # Not possible to calculate enthalpy of reaction HIO3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HIO3 +# Enthalpy of formation: -0 kcal/mol N3- + H+ = HN3 -llnl_gamma 3 log_k 4.7001 - -delta_H -15 kJ/mol # Calculated enthalpy of reaction HN3 -# Enthalpy of formation: 260.14 kJ/mol + -delta_H -15 kJ/mol # Calculated enthalpy of reaction HN3 +# Enthalpy of formation: 260.14 kJ/mol -analytic 6.9976e+1 2.4359e-2 -7.1947e+2 -2.8339e+1 -1.2242e+1 # -Range: 0-200 NO2- + H+ = HNO2 -llnl_gamma 3 log_k 3.2206 - -delta_H -14.782 kJ/mol # Calculated enthalpy of reaction HNO2 -# Enthalpy of formation: -119.382 kJ/mol + -delta_H -14.782 kJ/mol # Calculated enthalpy of reaction HNO2 +# Enthalpy of formation: -119.382 kJ/mol -analytic 1.9653e+0 -1.1603e-4 0e+0 0e+0 1.1569e+5 # -Range: 0-200 NO3- + H+ = HNO3 -llnl_gamma 3 log_k -1.3025 - -delta_H 16.8155 kJ/mol # Calculated enthalpy of reaction HNO3 -# Enthalpy of formation: -45.41 kcal/mol + -delta_H 16.8155 kJ/mol # Calculated enthalpy of reaction HNO3 +# Enthalpy of formation: -45.41 kcal/mol -analytic 9.9744e+1 3.4866e-2 -3.0975e+3 -4.083e+1 -4.8363e+1 # -Range: 0-300 2 HPO4-2 + H+ = HP2O7-3 + H2O -llnl_gamma 4 log_k 5.4498 - -delta_H 23.3326 kJ/mol # Calculated enthalpy of reaction HP2O7-3 -# Enthalpy of formation: -2274.99 kJ/mol + -delta_H 23.3326 kJ/mol # Calculated enthalpy of reaction HP2O7-3 +# Enthalpy of formation: -2274.99 kJ/mol -analytic 3.9159e+2 1.5438e-1 -8.7071e+3 -1.6283e+2 -1.3598e+2 # -Range: 0-300 2 H+ + HPO4-2 + F- = HPO3F- + H2O -llnl_gamma 4 log_k 11.2988 - -delta_H 0 # Not possible to calculate enthalpy of reaction HPO3F- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HPO3F- +# Enthalpy of formation: -0 kcal/mol RuO4 + H2O = HRuO5- + H+ -llnl_gamma 4 log_k -11.5244 - -delta_H 0 # Not possible to calculate enthalpy of reaction HRuO5- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HRuO5- +# Enthalpy of formation: -0 kcal/mol H+ + S2O3-2 = HS2O3- -llnl_gamma 4 log_k 1.0139 - -delta_H 0 # Not possible to calculate enthalpy of reaction HS2O3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HS2O3- +# Enthalpy of formation: -0 kcal/mol SO3-2 + H+ = HSO3- -llnl_gamma 4 log_k 7.2054 - -delta_H 9.33032 kJ/mol # Calculated enthalpy of reaction HSO3- -# Enthalpy of formation: -149.67 kcal/mol + -delta_H 9.33032 kJ/mol # Calculated enthalpy of reaction HSO3- +# Enthalpy of formation: -149.67 kcal/mol -analytic 5.5899e+1 3.3623e-2 -5.012e+2 -2.304e+1 -7.8373e+0 # -Range: 0-300 SO4-2 + H+ = HSO4- -llnl_gamma 4 log_k 1.9791 - -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HSO4- -# Enthalpy of formation: -212.5 kcal/mol + -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HSO4- +# Enthalpy of formation: -212.5 kcal/mol -analytic 4.9619e+1 3.0368e-2 -1.1558e+3 -2.1335e+1 -1.8051e+1 # -Range: 0-300 4 HS- + 3 H+ + 2 Sb(OH)3 = HSb2S4- + 6 H2O -llnl_gamma 4 log_k 50.61 - -delta_H 0 # Not possible to calculate enthalpy of reaction HSb2S4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HSb2S4- +# Enthalpy of formation: -0 kcal/mol -analytic 1.754e+2 8.2177e-2 1.0786e+4 -7.4874e+1 1.6826e+2 # -Range: 0-300 SeO3-2 + H+ = HSeO3- -llnl_gamma 4 log_k 7.2861 - -delta_H -5.35552 kJ/mol # Calculated enthalpy of reaction HSeO3- -# Enthalpy of formation: -122.98 kcal/mol + -delta_H -5.35552 kJ/mol # Calculated enthalpy of reaction HSeO3- +# Enthalpy of formation: -122.98 kcal/mol -analytic 5.0427e+1 3.225e-2 2.9603e+2 -2.1711e+1 4.6044e+0 # -Range: 0-300 SeO4-2 + H+ = HSeO4- -llnl_gamma 4 log_k 1.9058 - -delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction HSeO4- -# Enthalpy of formation: -139 kcal/mol + -delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction HSeO4- +# Enthalpy of formation: -139 kcal/mol -analytic 1.416e+2 3.9801e-2 -4.5392e+3 -5.5088e+1 -7.0872e+1 # -Range: 0-300 SiO2 + H2O = HSiO3- + H+ -llnl_gamma 4 log_k -9.9525 - -delta_H 25.991 kJ/mol # Calculated enthalpy of reaction HSiO3- -# Enthalpy of formation: -271.88 kcal/mol + -delta_H 25.991 kJ/mol # Calculated enthalpy of reaction HSiO3- +# Enthalpy of formation: -271.88 kcal/mol -analytic 6.4211e+1 -2.4872e-2 -1.2707e+4 -1.4681e+1 1.0853e+6 # -Range: 0-300 TcO4-2 + H+ = HTcO4- -llnl_gamma 4 log_k 8.7071 - -delta_H 0 # Not possible to calculate enthalpy of reaction HTcO4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HTcO4- +# Enthalpy of formation: -0 kcal/mol 2 H2O + VO2+ = HVO4-2 + 3 H+ -llnl_gamma 4 log_k -15.1553 - -delta_H 0 # Not possible to calculate enthalpy of reaction HVO4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HVO4-2 +# Enthalpy of formation: -0 kcal/mol -analytic -7.066e+1 -5.2457e-2 -3.538e+3 3.3534e+1 -5.5186e+1 # -Range: 0-300 5 H2O + Hf+4 = Hf(OH)5- + 5 H+ -llnl_gamma 4 log_k -17.1754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(OH)5- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(OH)5- +# Enthalpy of formation: -0 kcal/mol Hf+4 + H2O = HfOH+3 + H+ -llnl_gamma 5 log_k -0.2951 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfOH+3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HfOH+3 +# Enthalpy of formation: -0 kcal/mol 2 HAcetate + Hg+2 = Hg(Acetate)2 + 2 H+ -llnl_gamma 3 log_k -2.6242 - -delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Hg(Acetate)2 -# Enthalpy of formation: -198.78 kcal/mol + -delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Hg(Acetate)2 +# Enthalpy of formation: -198.78 kcal/mol -analytic -2.1959e+1 2.7774e-3 -3.25e+3 7.7351e+0 9.1508e+5 # -Range: 0-300 3 HAcetate + Hg+2 = Hg(Acetate)3- + 3 H+ -llnl_gamma 4 log_k -4.3247 - -delta_H -59.7057 kJ/mol # Calculated enthalpy of reaction Hg(Acetate)3- -# Enthalpy of formation: -321.9 kcal/mol + -delta_H -59.7057 kJ/mol # Calculated enthalpy of reaction Hg(Acetate)3- +# Enthalpy of formation: -321.9 kcal/mol -analytic 2.1656e+1 -2.0392e-3 -1.2866e+4 -3.2932e+0 2.3073e+6 # -Range: 0-300 Hg+2 + HAcetate = HgAcetate+ + H+ -llnl_gamma 4 log_k -0.4691 - -delta_H -16.5686 kJ/mol # Calculated enthalpy of reaction HgAcetate+ -# Enthalpy of formation: -79.39 kcal/mol + -delta_H -16.5686 kJ/mol # Calculated enthalpy of reaction HgAcetate+ +# Enthalpy of formation: -79.39 kcal/mol -analytic -1.6355e+1 1.9446e-3 -2.6676e+2 5.1978e+0 2.9805e+5 # -Range: 0-300 2 HAcetate + Ho+3 = Ho(Acetate)2+ + 2 H+ -llnl_gamma 4 log_k -4.9844 - -delta_H -28.1583 kJ/mol # Calculated enthalpy of reaction Ho(Acetate)2+ -# Enthalpy of formation: -407.93 kcal/mol + -delta_H -28.1583 kJ/mol # Calculated enthalpy of reaction Ho(Acetate)2+ +# Enthalpy of formation: -407.93 kcal/mol -analytic -2.7925e+1 2.5599e-3 -1.4779e+3 8.0785e+0 6.3736e+5 # -Range: 0-300 3 HAcetate + Ho+3 = Ho(Acetate)3 + 3 H+ -llnl_gamma 3 log_k -8.3783 - -delta_H -47.5721 kJ/mol # Calculated enthalpy of reaction Ho(Acetate)3 -# Enthalpy of formation: -528.67 kcal/mol + -delta_H -47.5721 kJ/mol # Calculated enthalpy of reaction Ho(Acetate)3 +# Enthalpy of formation: -528.67 kcal/mol -analytic -6.5547e+1 -1.1963e-4 -1.8887e+2 1.9796e+1 7.9041e+5 # -Range: 0-300 2 HCO3- + Ho+3 = Ho(CO3)2- + 2 H+ -llnl_gamma 4 log_k -7.3576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(CO3)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(CO3)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Ho+3 = Ho(HPO4)2- -llnl_gamma 4 log_k 9.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(HPO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(HPO4)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Ho+3 = Ho(PO4)2-3 + 2 H+ -llnl_gamma 4 log_k -3.3437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Ho+3 = Ho(SO4)2- -llnl_gamma 4 log_k 4.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(SO4)2- +# Enthalpy of formation: -0 kcal/mol Ho+3 + HAcetate = HoAcetate+2 + H+ -llnl_gamma 4.5 log_k -2.1184 - -delta_H -14.3093 kJ/mol # Calculated enthalpy of reaction HoAcetate+2 -# Enthalpy of formation: -288.52 kcal/mol + -delta_H -14.3093 kJ/mol # Calculated enthalpy of reaction HoAcetate+2 +# Enthalpy of formation: -288.52 kcal/mol -analytic -1.8265e+1 1.0753e-3 -6.0695e+2 5.7211e+0 3.3055e+5 # -Range: 0-300 Ho+3 + HCO3- = HoCO3+ + H+ -llnl_gamma 4 log_k -2.2591 - -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction HoCO3+ -# Enthalpy of formation: -312.6 kcal/mol + -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction HoCO3+ +# Enthalpy of formation: -312.6 kcal/mol -analytic 2.3773e+2 5.4448e-2 -6.9916e+3 -9.4063e+1 -1.0917e+2 # -Range: 0-300 Ho+3 + Cl- = HoCl+2 -llnl_gamma 4.5 log_k 0.2353 - -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction HoCl+2 -# Enthalpy of formation: -205.6 kcal/mol + -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction HoCl+2 +# Enthalpy of formation: -205.6 kcal/mol -analytic 7.3746e+1 3.7733e-2 -1.5627e+3 -3.2126e+1 -2.4407e+1 # -Range: 0-300 2 Cl- + Ho+3 = HoCl2+ -llnl_gamma 4 log_k -0.0425 - -delta_H 17.8489 kJ/mol # Calculated enthalpy of reaction HoCl2+ -# Enthalpy of formation: -244.6 kcal/mol + -delta_H 17.8489 kJ/mol # Calculated enthalpy of reaction HoCl2+ +# Enthalpy of formation: -244.6 kcal/mol -analytic 1.9928e+2 7.9025e-2 -4.7775e+3 -8.3582e+1 -7.4607e+1 # -Range: 0-300 3 Cl- + Ho+3 = HoCl3 -llnl_gamma 3 log_k -0.4669 - -delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction HoCl3 -# Enthalpy of formation: -286.4 kcal/mol + -delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction HoCl3 +# Enthalpy of formation: -286.4 kcal/mol -analytic 3.8608e+2 1.2638e-1 -9.8339e+3 -1.5809e+2 -1.5356e+2 # -Range: 0-300 4 Cl- + Ho+3 = HoCl4- -llnl_gamma 4 log_k -0.8913 - -delta_H -12.4181 kJ/mol # Calculated enthalpy of reaction HoCl4- -# Enthalpy of formation: -331.7 kcal/mol + -delta_H -12.4181 kJ/mol # Calculated enthalpy of reaction HoCl4- +# Enthalpy of formation: -331.7 kcal/mol -analytic 4.2179e+2 1.2576e-1 -1.0495e+4 -1.7172e+2 -1.6388e+2 # -Range: 0-300 Ho+3 + F- = HoF+2 -llnl_gamma 4.5 log_k 4.7352 - -delta_H 22.3844 kJ/mol # Calculated enthalpy of reaction HoF+2 -# Enthalpy of formation: -243.8 kcal/mol + -delta_H 22.3844 kJ/mol # Calculated enthalpy of reaction HoF+2 +# Enthalpy of formation: -243.8 kcal/mol -analytic 9.5294e+1 4.1702e-2 -2.446e+3 -3.8296e+1 -3.8195e+1 # -Range: 0-300 2 F- + Ho+3 = HoF2+ -llnl_gamma 4 log_k 8.2976 - -delta_H 11.7152 kJ/mol # Calculated enthalpy of reaction HoF2+ -# Enthalpy of formation: -326.5 kcal/mol + -delta_H 11.7152 kJ/mol # Calculated enthalpy of reaction HoF2+ +# Enthalpy of formation: -326.5 kcal/mol -analytic 2.233e+2 8.3497e-2 -4.9105e+3 -9.0272e+1 -7.669e+1 # -Range: 0-300 3 F- + Ho+3 = HoF3 -llnl_gamma 3 log_k 10.9071 - -delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction HoF3 -# Enthalpy of formation: -412.5 kcal/mol + -delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction HoF3 +# Enthalpy of formation: -412.5 kcal/mol -analytic 4.1587e+2 1.3308e-1 -9.2193e+3 -1.6717e+2 -1.4398e+2 # -Range: 0-300 4 F- + Ho+3 = HoF4- -llnl_gamma 4 log_k 13.0035 - -delta_H -57.7392 kJ/mol # Calculated enthalpy of reaction HoF4- -# Enthalpy of formation: -503.4 kcal/mol + -delta_H -57.7392 kJ/mol # Calculated enthalpy of reaction HoF4- +# Enthalpy of formation: -503.4 kcal/mol -analytic 4.4575e+2 1.3182e-1 -8.5485e+3 -1.7916e+2 -1.3352e+2 # -Range: 0-300 Ho+3 + HPO4-2 + H+ = HoH2PO4+2 -llnl_gamma 4.5 log_k 9.4484 - -delta_H -17.9284 kJ/mol # Calculated enthalpy of reaction HoH2PO4+2 -# Enthalpy of formation: -482.1 kcal/mol + -delta_H -17.9284 kJ/mol # Calculated enthalpy of reaction HoH2PO4+2 +# Enthalpy of formation: -482.1 kcal/mol -analytic 1.0273e+2 6.3161e-2 5.516e+2 -4.6035e+1 8.5766e+0 # -Range: 0-300 Ho+3 + HCO3- = HoHCO3+2 -llnl_gamma 4.5 log_k 1.6991 - -delta_H 7.52283 kJ/mol # Calculated enthalpy of reaction HoHCO3+2 -# Enthalpy of formation: -332.1 kcal/mol + -delta_H 7.52283 kJ/mol # Calculated enthalpy of reaction HoHCO3+2 +# Enthalpy of formation: -332.1 kcal/mol -analytic 3.342e+1 3.1394e-2 1.9804e+2 -1.6859e+1 3.0801e+0 # -Range: 0-300 Ho+3 + HPO4-2 = HoHPO4+ -llnl_gamma 4 log_k 5.8 - -delta_H 0 # Not possible to calculate enthalpy of reaction HoHPO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HoHPO4+ +# Enthalpy of formation: -0 kcal/mol NO3- + Ho+3 = HoNO3+2 -llnl_gamma 4.5 log_k 0.2148 - -delta_H -30.0035 kJ/mol # Calculated enthalpy of reaction HoNO3+2 -# Enthalpy of formation: -225.6 kcal/mol + -delta_H -30.0035 kJ/mol # Calculated enthalpy of reaction HoNO3+2 +# Enthalpy of formation: -225.6 kcal/mol -analytic 1.1069e+1 2.5142e-2 2.3943e+3 -1.065e+1 3.7358e+1 # -Range: 0-300 Ho+3 + H2O = HoO+ + 2 H+ -llnl_gamma 4 log_k -16.0438 - -delta_H 108.437 kJ/mol # Calculated enthalpy of reaction HoO+ -# Enthalpy of formation: -211.4 kcal/mol + -delta_H 108.437 kJ/mol # Calculated enthalpy of reaction HoO+ +# Enthalpy of formation: -211.4 kcal/mol -analytic 1.9152e+2 3.0627e-2 -1.3817e+4 -6.8846e+1 -2.1565e+2 # -Range: 0-300 2 H2O + Ho+3 = HoO2- + 4 H+ -llnl_gamma 4 log_k -33.4804 - -delta_H 274.613 kJ/mol # Calculated enthalpy of reaction HoO2- -# Enthalpy of formation: -240 kcal/mol + -delta_H 274.613 kJ/mol # Calculated enthalpy of reaction HoO2- +# Enthalpy of formation: -240 kcal/mol -analytic 1.7987e+2 1.2731e-2 -2.0007e+4 -6.0642e+1 -3.1224e+2 # -Range: 0-300 2 H2O + Ho+3 = HoO2H + 3 H+ -llnl_gamma 3 log_k -24.5377 - -delta_H 216.873 kJ/mol # Calculated enthalpy of reaction HoO2H -# Enthalpy of formation: -253.8 kcal/mol + -delta_H 216.873 kJ/mol # Calculated enthalpy of reaction HoO2H +# Enthalpy of formation: -253.8 kcal/mol -analytic 3.3877e+2 4.6282e-2 -2.2925e+4 -1.2133e+2 -3.5782e+2 # -Range: 0-300 Ho+3 + H2O = HoOH+2 + H+ -llnl_gamma 4.5 log_k -7.7609 - -delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction HoOH+2 -# Enthalpy of formation: -219 kcal/mol + -delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction HoOH+2 +# Enthalpy of formation: -219 kcal/mol -analytic 7.1326e+1 1.2657e-2 -6.2461e+3 -2.5018e+1 -9.7485e+1 # -Range: 0-300 Ho+3 + HPO4-2 = HoPO4 + H+ -llnl_gamma 3 log_k 0.2782 - -delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4 +# Enthalpy of formation: -0 kcal/mol SO4-2 + Ho+3 = HoSO4+ -llnl_gamma 4 log_k 3.5697 - -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HoSO4+ -# Enthalpy of formation: -381.5 kcal/mol + -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HoSO4+ +# Enthalpy of formation: -381.5 kcal/mol -analytic 3.0709e+2 8.6579e-2 -9.0693e+3 -1.2078e+2 -1.4161e+2 # -Range: 0-300 2 HAcetate + K+ = K(Acetate)2- + 2 H+ -llnl_gamma 4 log_k -10.2914 - -delta_H -1.79912 kJ/mol # Calculated enthalpy of reaction K(Acetate)2- -# Enthalpy of formation: -292.9 kcal/mol + -delta_H -1.79912 kJ/mol # Calculated enthalpy of reaction K(Acetate)2- +# Enthalpy of formation: -292.9 kcal/mol -analytic -2.3036e+2 -4.6369e-2 7.0305e+3 8.4997e+1 1.0977e+2 # -Range: 0-300 K+ + Br- = KBr -llnl_gamma 3 log_k -1.7372 - -delta_H 12.5102 kJ/mol # Calculated enthalpy of reaction KBr -# Enthalpy of formation: -86.32 kcal/mol + -delta_H 12.5102 kJ/mol # Calculated enthalpy of reaction KBr +# Enthalpy of formation: -86.32 kcal/mol -analytic 1.132e+2 3.4227e-2 -3.6401e+3 -4.5633e+1 -5.6833e+1 # -Range: 0-300 K+ + HAcetate = KAcetate + H+ -llnl_gamma 3 log_k -5.0211 - -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction KAcetate -# Enthalpy of formation: -175.22 kcal/mol + -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction KAcetate +# Enthalpy of formation: -175.22 kcal/mol -analytic -2.6676e-1 -3.2675e-3 -1.7143e+3 -7.1907e-3 1.7726e+5 # -Range: 0-300 K+ + Cl- = KCl -llnl_gamma 3 log_k -1.4946 - -delta_H 14.1963 kJ/mol # Calculated enthalpy of reaction KCl -# Enthalpy of formation: -96.81 kcal/mol + -delta_H 14.1963 kJ/mol # Calculated enthalpy of reaction KCl +# Enthalpy of formation: -96.81 kcal/mol -analytic 1.365e+2 3.8405e-2 -4.4014e+3 -5.4421e+1 -6.8721e+1 # -Range: 0-300 K+ + HPO4-2 = KHPO4- -llnl_gamma 4 log_k 0.78 - -delta_H 0 # Not possible to calculate enthalpy of reaction KHPO4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction KHPO4- +# Enthalpy of formation: -0 kcal/mol SO4-2 + K+ + H+ = KHSO4 -llnl_gamma 3 log_k 0.8136 - -delta_H 29.8319 kJ/mol # Calculated enthalpy of reaction KHSO4 -# Enthalpy of formation: -270.54 kcal/mol + -delta_H 29.8319 kJ/mol # Calculated enthalpy of reaction KHSO4 +# Enthalpy of formation: -270.54 kcal/mol -analytic 1.262e+2 5.7349e-2 -3.367e+3 -5.3003e+1 -5.2576e+1 # -Range: 0-300 K+ + I- = KI -llnl_gamma 3 log_k -1.598 - -delta_H 9.16296 kJ/mol # Calculated enthalpy of reaction KI -# Enthalpy of formation: -71.68 kcal/mol + -delta_H 9.16296 kJ/mol # Calculated enthalpy of reaction KI +# Enthalpy of formation: -71.68 kcal/mol -analytic 1.0816e+2 3.3683e-2 -3.2143e+3 -4.4054e+1 -5.0187e+1 # -Range: 0-300 K+ + H2O = KOH + H+ -llnl_gamma 3 log_k -14.46 - -delta_H 0 # Not possible to calculate enthalpy of reaction KOH -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction KOH +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + K+ = KP2O7-3 + H2O -llnl_gamma 4 log_k -1.4286 - -delta_H 34.1393 kJ/mol # Calculated enthalpy of reaction KP2O7-3 -# Enthalpy of formation: -2516.36 kJ/mol + -delta_H 34.1393 kJ/mol # Calculated enthalpy of reaction KP2O7-3 +# Enthalpy of formation: -2516.36 kJ/mol -analytic 4.193e+2 1.4676e-1 -1.1169e+4 -1.7255e+2 -1.7441e+2 # -Range: 0-300 SO4-2 + K+ = KSO4- -llnl_gamma 4 log_k 0.8796 - -delta_H 2.88696 kJ/mol # Calculated enthalpy of reaction KSO4- -# Enthalpy of formation: -276.98 kcal/mol + -delta_H 2.88696 kJ/mol # Calculated enthalpy of reaction KSO4- +# Enthalpy of formation: -276.98 kcal/mol -analytic 9.9073e+1 3.7817e-2 -2.1628e+3 -4.1297e+1 -3.3779e+1 # -Range: 0-300 2 HAcetate + La+3 = La(Acetate)2+ + 2 H+ -llnl_gamma 4 log_k -5.3949 - -delta_H -23.1375 kJ/mol # Calculated enthalpy of reaction La(Acetate)2+ -# Enthalpy of formation: -407.33 kcal/mol + -delta_H -23.1375 kJ/mol # Calculated enthalpy of reaction La(Acetate)2+ +# Enthalpy of formation: -407.33 kcal/mol -analytic -1.2805e+1 2.8482e-3 -2.2521e+3 2.9108e+0 6.1659e+5 # -Range: 0-300 3 HAcetate + La+3 = La(Acetate)3 + 3 H+ -llnl_gamma 3 log_k -8.5982 - -delta_H -41.9237 kJ/mol # Calculated enthalpy of reaction La(Acetate)3 -# Enthalpy of formation: -527.92 kcal/mol + -delta_H -41.9237 kJ/mol # Calculated enthalpy of reaction La(Acetate)3 +# Enthalpy of formation: -527.92 kcal/mol -analytic -3.3456e+1 1.2371e-3 -1.5978e+3 8.6343e+0 7.5717e+5 # -Range: 0-300 2 HCO3- + La+3 = La(CO3)2- + 2 H+ -llnl_gamma 4 log_k -8.8576 - -delta_H 0 # Not possible to calculate enthalpy of reaction La(CO3)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction La(CO3)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + La+3 = La(HPO4)2- -llnl_gamma 4 log_k 8.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction La(HPO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction La(HPO4)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + La+3 = La(PO4)2-3 + 2 H+ -llnl_gamma 4 log_k -7.0437 - -delta_H 0 # Not possible to calculate enthalpy of reaction La(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction La(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + La+3 = La(SO4)2- -llnl_gamma 4 log_k 5.1 - -delta_H 0 # Not possible to calculate enthalpy of reaction La(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction La(SO4)2- +# Enthalpy of formation: -0 kcal/mol 2 La+3 + 2 H2O = La2(OH)2+4 + 2 H+ -llnl_gamma 5.5 log_k -22.9902 - -delta_H 0 # Not possible to calculate enthalpy of reaction La2(OH)2+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction La2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol 9 H2O + 5 La+3 = La5(OH)9+6 + 9 H+ -llnl_gamma 6 log_k -71.1557 - -delta_H 0 # Not possible to calculate enthalpy of reaction La5(OH)9+6 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction La5(OH)9+6 +# Enthalpy of formation: -0 kcal/mol La+3 + HAcetate = LaAcetate+2 + H+ -llnl_gamma 4.5 log_k -2.2063 - -delta_H -12.5938 kJ/mol # Calculated enthalpy of reaction LaAcetate+2 -# Enthalpy of formation: -288.71 kcal/mol + -delta_H -12.5938 kJ/mol # Calculated enthalpy of reaction LaAcetate+2 +# Enthalpy of formation: -288.71 kcal/mol -analytic -1.0803e+1 8.5239e-4 -1.1143e+3 3.3273e+0 3.4305e+5 # -Range: 0-300 La+3 + HCO3- = LaCO3+ + H+ -llnl_gamma 4 log_k -3.212 - -delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction LaCO3+ -# Enthalpy of formation: -313.1 kcal/mol + -delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction LaCO3+ +# Enthalpy of formation: -313.1 kcal/mol -analytic 2.3046e+2 5.2419e-2 -7.1063e+3 -9.1109e+1 -1.1095e+2 # -Range: 0-300 La+3 + Cl- = LaCl+2 -llnl_gamma 4.5 log_k 0.3086 - -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction LaCl+2 -# Enthalpy of formation: -206.1 kcal/mol + -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction LaCl+2 +# Enthalpy of formation: -206.1 kcal/mol -analytic 7.5802e+1 3.6641e-2 -1.7234e+3 -3.2578e+1 -2.6914e+1 # -Range: 0-300 2 Cl- + La+3 = LaCl2+ -llnl_gamma 4 log_k -0.0425 - -delta_H 19.1041 kJ/mol # Calculated enthalpy of reaction LaCl2+ -# Enthalpy of formation: -244.9 kcal/mol + -delta_H 19.1041 kJ/mol # Calculated enthalpy of reaction LaCl2+ +# Enthalpy of formation: -244.9 kcal/mol -analytic 2.1632e+2 7.9274e-2 -5.5883e+3 -8.94e+1 -8.7264e+1 # -Range: 0-300 3 Cl- + La+3 = LaCl3 -llnl_gamma 3 log_k -0.3936 - -delta_H 12.5478 kJ/mol # Calculated enthalpy of reaction LaCl3 -# Enthalpy of formation: -286.4 kcal/mol + -delta_H 12.5478 kJ/mol # Calculated enthalpy of reaction LaCl3 +# Enthalpy of formation: -286.4 kcal/mol -analytic 4.221e+2 1.2792e-1 -1.1444e+4 -1.7062e+2 -1.7869e+2 # -Range: 0-300 4 Cl- + La+3 = LaCl4- -llnl_gamma 4 log_k -0.818 - -delta_H -7.81571 kJ/mol # Calculated enthalpy of reaction LaCl4- -# Enthalpy of formation: -331.2 kcal/mol + -delta_H -7.81571 kJ/mol # Calculated enthalpy of reaction LaCl4- +# Enthalpy of formation: -331.2 kcal/mol -analytic 4.8802e+2 1.3053e-1 -1.3344e+4 -1.9518e+2 -2.0836e+2 # -Range: 0-300 La+3 + F- = LaF+2 -llnl_gamma 4.5 log_k 3.8556 - -delta_H 26.5684 kJ/mol # Calculated enthalpy of reaction LaF+2 -# Enthalpy of formation: -243.4 kcal/mol + -delta_H 26.5684 kJ/mol # Calculated enthalpy of reaction LaF+2 +# Enthalpy of formation: -243.4 kcal/mol -analytic 9.6765e+1 4.0513e-2 -2.8042e+3 -3.8617e+1 -4.3785e+1 # -Range: 0-300 2 F- + La+3 = LaF2+ -llnl_gamma 4 log_k 6.685 - -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction LaF2+ -# Enthalpy of formation: -325.2 kcal/mol + -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction LaF2+ +# Enthalpy of formation: -325.2 kcal/mol -analytic 2.3923e+2 8.3559e-2 -6.0536e+3 -9.5821e+1 -9.4531e+1 # -Range: 0-300 3 F- + La+3 = LaF3 -llnl_gamma 3 log_k 8.7081 - -delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction LaF3 -# Enthalpy of formation: -410.2 kcal/mol + -delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction LaF3 +# Enthalpy of formation: -410.2 kcal/mol -analytic 4.5123e+2 1.346e-1 -1.1334e+4 -1.7967e+2 -1.7699e+2 # -Range: 0-300 4 F- + La+3 = LaF4- -llnl_gamma 4 log_k 10.3647 - -delta_H -41.4216 kJ/mol # Calculated enthalpy of reaction LaF4- -# Enthalpy of formation: -500.1 kcal/mol + -delta_H -41.4216 kJ/mol # Calculated enthalpy of reaction LaF4- +# Enthalpy of formation: -500.1 kcal/mol -analytic 5.0747e+2 1.3563e-1 -1.1903e+4 -2.0108e+2 -1.8588e+2 # -Range: 0-300 La+3 + HPO4-2 + H+ = LaH2PO4+2 -llnl_gamma 4.5 log_k 9.7417 - -delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction LaH2PO4+2 -# Enthalpy of formation: -482.8 kcal/mol + -delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction LaH2PO4+2 +# Enthalpy of formation: -482.8 kcal/mol -analytic 1.053e+2 6.2177e-2 4.0686e+2 -4.6642e+1 6.3174e+0 # -Range: 0-300 La+3 + HCO3- = LaHCO3+2 -llnl_gamma 4.5 log_k 1.9923 - -delta_H 6.68603 kJ/mol # Calculated enthalpy of reaction LaHCO3+2 -# Enthalpy of formation: -332.9 kcal/mol + -delta_H 6.68603 kJ/mol # Calculated enthalpy of reaction LaHCO3+2 +# Enthalpy of formation: -332.9 kcal/mol -analytic 3.6032e+1 3.0405e-2 5.1281e+1 -1.7478e+1 7.8933e-1 # -Range: 0-300 La+3 + HPO4-2 = LaHPO4+ -llnl_gamma 4 log_k 5.1 - -delta_H 0 # Not possible to calculate enthalpy of reaction LaHPO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction LaHPO4+ +# Enthalpy of formation: -0 kcal/mol NO3- + La+3 = LaNO3+2 -llnl_gamma 4.5 log_k 0.5813 - -delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction LaNO3+2 -# Enthalpy of formation: -226 kcal/mol + -delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction LaNO3+2 +# Enthalpy of formation: -226 kcal/mol -analytic 1.4136e+1 2.4247e-2 2.1998e+3 -1.1371e+1 3.4322e+1 # -Range: 0-300 La+3 + H2O = LaO+ + 2 H+ -llnl_gamma 4 log_k -18.1696 - -delta_H 121.407 kJ/mol # Calculated enthalpy of reaction LaO+ -# Enthalpy of formation: -208.9 kcal/mol + -delta_H 121.407 kJ/mol # Calculated enthalpy of reaction LaO+ +# Enthalpy of formation: -208.9 kcal/mol -analytic 1.8691e+2 2.9275e-2 -1.4385e+4 -6.6906e+1 -2.2452e+2 # -Range: 0-300 2 H2O + La+3 = LaO2- + 4 H+ -llnl_gamma 4 log_k -40.8105 - -delta_H 318.126 kJ/mol # Calculated enthalpy of reaction LaO2- -# Enthalpy of formation: -230.2 kcal/mol + -delta_H 318.126 kJ/mol # Calculated enthalpy of reaction LaO2- +# Enthalpy of formation: -230.2 kcal/mol -analytic 1.8374e+2 1.2355e-2 -2.2472e+4 -6.1779e+1 -3.507e+2 # -Range: 0-300 2 H2O + La+3 = LaO2H + 3 H+ -llnl_gamma 3 log_k -27.9095 - -delta_H 237.375 kJ/mol # Calculated enthalpy of reaction LaO2H -# Enthalpy of formation: -249.5 kcal/mol + -delta_H 237.375 kJ/mol # Calculated enthalpy of reaction LaO2H +# Enthalpy of formation: -249.5 kcal/mol -analytic 3.3862e+2 4.4808e-2 -2.4083e+4 -1.2088e+2 -3.7589e+2 # -Range: 0-300 La+3 + H2O = LaOH+2 + H+ -llnl_gamma 4.5 log_k -8.6405 - -delta_H 82.4959 kJ/mol # Calculated enthalpy of reaction LaOH+2 -# Enthalpy of formation: -218.2 kcal/mol + -delta_H 82.4959 kJ/mol # Calculated enthalpy of reaction LaOH+2 +# Enthalpy of formation: -218.2 kcal/mol -analytic 6.5529e+1 1.1104e-2 -6.392e+3 -2.2646e+1 -9.976e+1 # -Range: 0-300 La+3 + HPO4-2 = LaPO4 + H+ -llnl_gamma 3 log_k -1.3618 - -delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4 +# Enthalpy of formation: -0 kcal/mol SO4-2 + La+3 = LaSO4+ -llnl_gamma 4 log_k 3.643 - -delta_H 18.4096 kJ/mol # Calculated enthalpy of reaction LaSO4+ -# Enthalpy of formation: -382.6 kcal/mol + -delta_H 18.4096 kJ/mol # Calculated enthalpy of reaction LaSO4+ +# Enthalpy of formation: -382.6 kcal/mol -analytic 3.0657e+2 8.4093e-2 -9.1074e+3 -1.2019e+2 -1.422e+2 # -Range: 0-300 2 HAcetate + Li+ = Li(Acetate)2- + 2 H+ -llnl_gamma 4 log_k -9.2674 - -delta_H -24.7609 kJ/mol # Calculated enthalpy of reaction Li(Acetate)2- -# Enthalpy of formation: -304.67 kcal/mol + -delta_H -24.7609 kJ/mol # Calculated enthalpy of reaction Li(Acetate)2- +# Enthalpy of formation: -304.67 kcal/mol -analytic -3.3702e+2 -6.0849e-2 1.1952e+4 1.2359e+2 1.8659e+2 # -Range: 0-300 Li+ + HAcetate = LiAcetate + H+ -llnl_gamma 3 log_k -4.4589 - -delta_H -6.64419 kJ/mol # Calculated enthalpy of reaction LiAcetate -# Enthalpy of formation: -184.24 kcal/mol + -delta_H -6.64419 kJ/mol # Calculated enthalpy of reaction LiAcetate +# Enthalpy of formation: -184.24 kcal/mol -analytic -3.8391e+0 -7.3938e-4 -1.0829e+3 3.4134e-1 2.1318e+5 # -Range: 0-300 Li+ + Cl- = LiCl -llnl_gamma 3 log_k -1.5115 - -delta_H 3.36812 kJ/mol # Calculated enthalpy of reaction LiCl -# Enthalpy of formation: -105.68 kcal/mol + -delta_H 3.36812 kJ/mol # Calculated enthalpy of reaction LiCl +# Enthalpy of formation: -105.68 kcal/mol -analytic 1.2484e+2 4.1941e-2 -3.2439e+3 -5.1708e+1 -5.0655e+1 # -Range: 0-300 Li+ + H2O = LiOH + H+ -llnl_gamma 3 log_k -13.64 - -delta_H 0 # Not possible to calculate enthalpy of reaction LiOH -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction LiOH +# Enthalpy of formation: -0 kcal/mol SO4-2 + Li+ = LiSO4- -llnl_gamma 4 log_k 0.77 - -delta_H 0 # Not possible to calculate enthalpy of reaction LiSO4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction LiSO4- +# Enthalpy of formation: -0 kcal/mol 2 HAcetate + Lu+3 = Lu(Acetate)2+ + 2 H+ -llnl_gamma 4 log_k -4.9625 - -delta_H -38.5346 kJ/mol # Calculated enthalpy of reaction Lu(Acetate)2+ -# Enthalpy of formation: -409.31 kcal/mol + -delta_H -38.5346 kJ/mol # Calculated enthalpy of reaction Lu(Acetate)2+ +# Enthalpy of formation: -409.31 kcal/mol -analytic -2.7341e+1 2.5097e-3 -1.4157e+3 7.5026e+0 6.9682e+5 # -Range: 0-300 3 HAcetate + Lu+3 = Lu(Acetate)3 + 3 H+ -llnl_gamma 3 log_k -8.3489 - -delta_H -64.5173 kJ/mol # Calculated enthalpy of reaction Lu(Acetate)3 -# Enthalpy of formation: -531.62 kcal/mol + -delta_H -64.5173 kJ/mol # Calculated enthalpy of reaction Lu(Acetate)3 +# Enthalpy of formation: -531.62 kcal/mol -analytic -5.0225e+1 3.3508e-3 -6.2901e+2 1.3262e+1 9.0737e+5 # -Range: 0-300 2 HCO3- + Lu+3 = Lu(CO3)2- + 2 H+ -llnl_gamma 4 log_k -6.8576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(CO3)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(CO3)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Lu+3 = Lu(HPO4)2- -llnl_gamma 4 log_k 10.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(HPO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(HPO4)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Lu+3 = Lu(PO4)2-3 + 2 H+ -llnl_gamma 4 log_k -2.7437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Lu+3 = Lu(SO4)2- -llnl_gamma 4 log_k 5.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(SO4)2- +# Enthalpy of formation: -0 kcal/mol Lu+3 + HAcetate = LuAcetate+2 + H+ -llnl_gamma 4.5 log_k -2.1037 - -delta_H -18.9703 kJ/mol # Calculated enthalpy of reaction LuAcetate+2 -# Enthalpy of formation: -288.534 kcal/mol + -delta_H -18.9703 kJ/mol # Calculated enthalpy of reaction LuAcetate+2 +# Enthalpy of formation: -288.534 kcal/mol -analytic -6.5982e+0 2.4512e-3 -1.2666e+3 1.4226e+0 4.0045e+5 # -Range: 0-300 Lu+3 + HCO3- = LuCO3+ + H+ -llnl_gamma 4 log_k -2.0392 - -delta_H 78.2324 kJ/mol # Calculated enthalpy of reaction LuCO3+ -# Enthalpy of formation: -314.1 kcal/mol + -delta_H 78.2324 kJ/mol # Calculated enthalpy of reaction LuCO3+ +# Enthalpy of formation: -314.1 kcal/mol -analytic 2.384e+2 5.4774e-2 -6.8317e+3 -9.45e+1 -1.0667e+2 # -Range: 0-300 Lu+3 + Cl- = LuCl+2 -llnl_gamma 4.5 log_k -0.0579 - -delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction LuCl+2 -# Enthalpy of formation: -204.6 kcal/mol + -delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction LuCl+2 +# Enthalpy of formation: -204.6 kcal/mol -analytic 6.6161e+1 3.6521e-2 -1.2938e+3 -2.9397e+1 -2.0209e+1 # -Range: 0-300 2 Cl- + Lu+3 = LuCl2+ -llnl_gamma 4 log_k -0.6289 - -delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction LuCl2+ -# Enthalpy of formation: -244 kcal/mol + -delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction LuCl2+ +# Enthalpy of formation: -244 kcal/mol -analytic 1.8608e+2 7.7283e-2 -4.2349e+3 -7.9007e+1 -6.6137e+1 # -Range: 0-300 3 Cl- + Lu+3 = LuCl3 -llnl_gamma 3 log_k -1.1999 - -delta_H 3.56895 kJ/mol # Calculated enthalpy of reaction LuCl3 -# Enthalpy of formation: -286.846 kcal/mol + -delta_H 3.56895 kJ/mol # Calculated enthalpy of reaction LuCl3 +# Enthalpy of formation: -286.846 kcal/mol -analytic 3.706e+2 1.2564e-1 -8.9374e+3 -1.5325e+2 -1.3957e+2 # -Range: 0-300 4 Cl- + Lu+3 = LuCl4- -llnl_gamma 4 log_k -1.771 - -delta_H -25.8069 kJ/mol # Calculated enthalpy of reaction LuCl4- -# Enthalpy of formation: -333.8 kcal/mol + -delta_H -25.8069 kJ/mol # Calculated enthalpy of reaction LuCl4- +# Enthalpy of formation: -333.8 kcal/mol -analytic 3.8876e+2 1.22e-1 -8.6965e+3 -1.6071e+2 -1.3582e+2 # -Range: 0-300 Lu+3 + F- = LuF+2 -llnl_gamma 4.5 log_k 4.8085 - -delta_H 25.7316 kJ/mol # Calculated enthalpy of reaction LuF+2 -# Enthalpy of formation: -241.9 kcal/mol + -delta_H 25.7316 kJ/mol # Calculated enthalpy of reaction LuF+2 +# Enthalpy of formation: -241.9 kcal/mol -analytic 9.0303e+1 4.0963e-2 -2.414e+3 -3.6203e+1 -3.7694e+1 # -Range: 0-300 2 F- + Lu+3 = LuF2+ -llnl_gamma 4 log_k 8.4442 - -delta_H 14.2256 kJ/mol # Calculated enthalpy of reaction LuF2+ -# Enthalpy of formation: -324.8 kcal/mol + -delta_H 14.2256 kJ/mol # Calculated enthalpy of reaction LuF2+ +# Enthalpy of formation: -324.8 kcal/mol -analytic 2.144e+2 8.2559e-2 -4.7009e+3 -8.679e+1 -7.3417e+1 # -Range: 0-300 3 F- + Lu+3 = LuF3 -llnl_gamma 3 log_k 11.0999 - -delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction LuF3 -# Enthalpy of formation: -411.3 kcal/mol + -delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction LuF3 +# Enthalpy of formation: -411.3 kcal/mol -analytic 4.0247e+2 1.3233e-1 -8.6775e+3 -1.6232e+2 -1.3552e+2 # -Range: 0-300 4 F- + Lu+3 = LuF4- -llnl_gamma 4 log_k 13.2967 - -delta_H -64.0152 kJ/mol # Calculated enthalpy of reaction LuF4- -# Enthalpy of formation: -503.8 kcal/mol + -delta_H -64.0152 kJ/mol # Calculated enthalpy of reaction LuF4- +# Enthalpy of formation: -503.8 kcal/mol -analytic 4.2541e+2 1.307e-1 -7.4276e+3 -1.722e+2 -1.1603e+2 # -Range: 0-300 Lu+3 + HPO4-2 + H+ = LuH2PO4+2 -llnl_gamma 4.5 log_k 9.595 - -delta_H -23.786 kJ/mol # Calculated enthalpy of reaction LuH2PO4+2 -# Enthalpy of formation: -482.4 kcal/mol + -delta_H -23.786 kJ/mol # Calculated enthalpy of reaction LuH2PO4+2 +# Enthalpy of formation: -482.4 kcal/mol -analytic 9.4223e+1 6.1797e-2 1.1102e+3 -4.3131e+1 1.7296e+1 # -Range: 0-300 Lu+3 + HCO3- = LuHCO3+2 -llnl_gamma 4.5 log_k 1.919 - -delta_H 1.66523 kJ/mol # Calculated enthalpy of reaction LuHCO3+2 -# Enthalpy of formation: -332.4 kcal/mol + -delta_H 1.66523 kJ/mol # Calculated enthalpy of reaction LuHCO3+2 +# Enthalpy of formation: -332.4 kcal/mol -analytic 2.3187e+1 2.9604e-2 8.1268e+2 -1.3252e+1 1.2674e+1 # -Range: 0-300 Lu+3 + HPO4-2 = LuHPO4+ -llnl_gamma 4 log_k 6 - -delta_H 0 # Not possible to calculate enthalpy of reaction LuHPO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction LuHPO4+ +# Enthalpy of formation: -0 kcal/mol NO3- + Lu+3 = LuNO3+2 -llnl_gamma 4.5 log_k 0.5813 - -delta_H -41.7187 kJ/mol # Calculated enthalpy of reaction LuNO3+2 -# Enthalpy of formation: -227.3 kcal/mol + -delta_H -41.7187 kJ/mol # Calculated enthalpy of reaction LuNO3+2 +# Enthalpy of formation: -227.3 kcal/mol -analytic 1.7412e+0 2.3703e-2 3.2605e+3 -7.7334e+0 5.0876e+1 # -Range: 0-300 Lu+3 + H2O = LuO+ + 2 H+ -llnl_gamma 4 log_k -15.3108 - -delta_H 99.6503 kJ/mol # Calculated enthalpy of reaction LuO+ -# Enthalpy of formation: -212.4 kcal/mol + -delta_H 99.6503 kJ/mol # Calculated enthalpy of reaction LuO+ +# Enthalpy of formation: -212.4 kcal/mol -analytic 1.5946e+2 2.6603e-2 -1.2215e+4 -5.7276e+1 -1.9065e+2 # -Range: 0-300 2 H2O + Lu+3 = LuO2- + 4 H+ -llnl_gamma 4 log_k -31.9411 - -delta_H 258.713 kJ/mol # Calculated enthalpy of reaction LuO2- -# Enthalpy of formation: -242.7 kcal/mol + -delta_H 258.713 kJ/mol # Calculated enthalpy of reaction LuO2- +# Enthalpy of formation: -242.7 kcal/mol -analytic 1.1522e+2 5.0221e-3 -1.6847e+4 -3.7244e+1 -2.6292e+2 # -Range: 0-300 2 H2O + Lu+3 = LuO2H + 3 H+ -llnl_gamma 3 log_k -23.878 - -delta_H 206.832 kJ/mol # Calculated enthalpy of reaction LuO2H -# Enthalpy of formation: -255.1 kcal/mol + -delta_H 206.832 kJ/mol # Calculated enthalpy of reaction LuO2H +# Enthalpy of formation: -255.1 kcal/mol -analytic 2.8768e+2 4.2338e-2 -2.0443e+4 -1.033e+2 -3.1907e+2 # -Range: 0-300 Lu+3 + H2O = LuOH+2 + H+ -llnl_gamma 4.5 log_k -7.6143 - -delta_H 72.0359 kJ/mol # Calculated enthalpy of reaction LuOH+2 -# Enthalpy of formation: -219 kcal/mol + -delta_H 72.0359 kJ/mol # Calculated enthalpy of reaction LuOH+2 +# Enthalpy of formation: -219 kcal/mol -analytic 4.2937e+1 9.2421e-3 -4.9953e+3 -1.4769e+1 -7.796e+1 # -Range: 0-300 Lu+3 + HPO4-2 = LuPO4 + H+ -llnl_gamma 3 log_k 0.6782 - -delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4 +# Enthalpy of formation: -0 kcal/mol SO4-2 + Lu+3 = LuSO4+ -llnl_gamma 4 log_k 3.5697 - -delta_H 19.5393 kJ/mol # Calculated enthalpy of reaction LuSO4+ -# Enthalpy of formation: -380.63 kcal/mol + -delta_H 19.5393 kJ/mol # Calculated enthalpy of reaction LuSO4+ +# Enthalpy of formation: -380.63 kcal/mol -analytic 3.0108e+2 8.5238e-2 -8.8411e+3 -1.185e+2 -1.3805e+2 # -Range: 0-300 2 HAcetate + Mg+2 = Mg(Acetate)2 + 2 H+ -llnl_gamma 3 log_k -7.473 - -delta_H -23.8195 kJ/mol # Calculated enthalpy of reaction Mg(Acetate)2 -# Enthalpy of formation: -349.26 kcal/mol + -delta_H -23.8195 kJ/mol # Calculated enthalpy of reaction Mg(Acetate)2 +# Enthalpy of formation: -349.26 kcal/mol -analytic -4.3954e+1 -3.1842e-4 -1.2033e+3 1.3556e+1 6.3058e+5 # -Range: 0-300 4 Mg+2 + 4 H2O = Mg4(OH)4+4 + 4 H+ -llnl_gamma 5.5 log_k -39.75 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mg4(OH)4+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Mg4(OH)4+4 +# Enthalpy of formation: -0 kcal/mol Mg+2 + H2O + B(OH)3 = MgB(OH)4+ + H+ -llnl_gamma 4 log_k -7.3467 - -delta_H 0 # Not possible to calculate enthalpy of reaction MgB(OH)4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MgB(OH)4+ +# Enthalpy of formation: -0 kcal/mol Mg+2 + HAcetate = MgAcetate+ + H+ -llnl_gamma 4 log_k -3.4781 - -delta_H -8.42239 kJ/mol # Calculated enthalpy of reaction MgAcetate+ -# Enthalpy of formation: -229.48 kcal/mol + -delta_H -8.42239 kJ/mol # Calculated enthalpy of reaction MgAcetate+ +# Enthalpy of formation: -229.48 kcal/mol -analytic -2.3548e+1 -1.6071e-3 -4.2228e+2 7.7009e+0 2.5981e+5 # -Range: 0-300 Mg+2 + HCO3- = MgCO3 + H+ -llnl_gamma 3 log_k -7.3499 - -delta_H 23.8279 kJ/mol # Calculated enthalpy of reaction MgCO3 -# Enthalpy of formation: -270.57 kcal/mol + -delta_H 23.8279 kJ/mol # Calculated enthalpy of reaction MgCO3 +# Enthalpy of formation: -270.57 kcal/mol -analytic 2.3465e+2 5.5538e-2 -8.3947e+3 -9.3104e+1 -1.3106e+2 # -Range: 0-300 Mg+2 + Cl- = MgCl+ -llnl_gamma 4 log_k -0.1349 - -delta_H -0.58576 kJ/mol # Calculated enthalpy of reaction MgCl+ -# Enthalpy of formation: -151.44 kcal/mol + -delta_H -0.58576 kJ/mol # Calculated enthalpy of reaction MgCl+ +# Enthalpy of formation: -151.44 kcal/mol -analytic 4.3363e+1 3.2858e-2 1.1878e+2 -2.1688e+1 1.8403e+0 # -Range: 0-300 Mg+2 + F- = MgF+ -llnl_gamma 4 log_k 1.3524 - -delta_H 2.37233 kJ/mol # Calculated enthalpy of reaction MgF+ -# Enthalpy of formation: -190.95 kcal/mol + -delta_H 2.37233 kJ/mol # Calculated enthalpy of reaction MgF+ +# Enthalpy of formation: -190.95 kcal/mol -analytic 6.4311e+1 3.5184e-2 -7.3241e+2 -2.8678e+1 -1.1448e+1 # -Range: 0-300 Mg+2 + HPO4-2 + H+ = MgH2PO4+ -llnl_gamma 4 log_k 1.66 - -delta_H 0 # Not possible to calculate enthalpy of reaction MgH2PO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MgH2PO4+ +# Enthalpy of formation: -0 kcal/mol Mg+2 + HCO3- = MgHCO3+ -llnl_gamma 4 log_k 1.0357 - -delta_H 2.15476 kJ/mol # Calculated enthalpy of reaction MgHCO3+ -# Enthalpy of formation: -275.75 kcal/mol + -delta_H 2.15476 kJ/mol # Calculated enthalpy of reaction MgHCO3+ +# Enthalpy of formation: -275.75 kcal/mol -analytic 3.8459e+1 3.0076e-2 9.8068e+1 -1.8869e+1 1.5187e+0 # -Range: 0-300 Mg+2 + HPO4-2 = MgHPO4 -llnl_gamma 3 log_k 2.91 - -delta_H 0 # Not possible to calculate enthalpy of reaction MgHPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MgHPO4 +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Mg+2 = MgP2O7-2 + H2O -llnl_gamma 4 log_k 3.4727 - -delta_H 38.5451 kJ/mol # Calculated enthalpy of reaction MgP2O7-2 -# Enthalpy of formation: -2725.74 kJ/mol + -delta_H 38.5451 kJ/mol # Calculated enthalpy of reaction MgP2O7-2 +# Enthalpy of formation: -2725.74 kJ/mol -analytic 4.8038e+2 1.253e-1 -1.5175e+4 -1.8724e+2 -2.3693e+2 # -Range: 0-300 Mg+2 + HPO4-2 = MgPO4- + H+ -llnl_gamma 4 log_k -5.7328 - -delta_H 0 # Not possible to calculate enthalpy of reaction MgPO4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MgPO4- +# Enthalpy of formation: -0 kcal/mol SO4-2 + Mg+2 = MgSO4 -llnl_gamma 3 log_k 2.4117 - -delta_H 19.6051 kJ/mol # Calculated enthalpy of reaction MgSO4 -# Enthalpy of formation: -1355.96 kJ/mol + -delta_H 19.6051 kJ/mol # Calculated enthalpy of reaction MgSO4 +# Enthalpy of formation: -1355.96 kJ/mol -analytic 1.7994e+2 6.4715e-2 -4.7314e+3 -7.3123e+1 -8.0408e+1 # -Range: 0-200 2 HAcetate + Mn+2 = Mn(Acetate)2 + 2 H+ -llnl_gamma 3 log_k -7.4547 - -delta_H -11.4893 kJ/mol # Calculated enthalpy of reaction Mn(Acetate)2 -# Enthalpy of formation: -287.67 kcal/mol + -delta_H -11.4893 kJ/mol # Calculated enthalpy of reaction Mn(Acetate)2 +# Enthalpy of formation: -287.67 kcal/mol -analytic -9.0558e-1 5.9656e-3 -4.3531e+3 -1.1063e+0 8.0323e+5 # -Range: 0-300 3 HAcetate + Mn+2 = Mn(Acetate)3- + 3 H+ -llnl_gamma 4 log_k -11.8747 - -delta_H -30.3591 kJ/mol # Calculated enthalpy of reaction Mn(Acetate)3- -# Enthalpy of formation: -408.28 kcal/mol + -delta_H -30.3591 kJ/mol # Calculated enthalpy of reaction Mn(Acetate)3- +# Enthalpy of formation: -408.28 kcal/mol -analytic -3.8531e+0 -9.914e-3 -1.2065e+4 5.1424e+0 2.0175e+6 # -Range: 0-300 2 NO3- + Mn+2 = Mn(NO3)2 -llnl_gamma 3 log_k 0.6 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(NO3)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(NO3)2 +# Enthalpy of formation: -0 kcal/mol 2 H2O + Mn+2 = Mn(OH)2 + 2 H+ -llnl_gamma 3 log_k -22.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)2 +# Enthalpy of formation: -0 kcal/mol 3 H2O + Mn+2 = Mn(OH)3- + 3 H+ -llnl_gamma 4 log_k -34.2278 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3- +# Enthalpy of formation: -0 kcal/mol 4 H2O + Mn+2 = Mn(OH)4-2 + 4 H+ -llnl_gamma 4 log_k -48.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)4-2 +# Enthalpy of formation: -0 kcal/mol 3 H2O + 2 Mn+2 = Mn2(OH)3+ + 3 H+ -llnl_gamma 4 log_k -23.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn2(OH)3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn2(OH)3+ +# Enthalpy of formation: -0 kcal/mol 2 Mn+2 + H2O = Mn2OH+3 + H+ -llnl_gamma 5 log_k -10.56 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn2OH+3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn2OH+3 +# Enthalpy of formation: -0 kcal/mol Mn+2 + HAcetate = MnAcetate+ + H+ -llnl_gamma 4 log_k -3.5404 - -delta_H -3.07942 kJ/mol # Calculated enthalpy of reaction MnAcetate+ -# Enthalpy of formation: -169.56 kcal/mol + -delta_H -3.07942 kJ/mol # Calculated enthalpy of reaction MnAcetate+ +# Enthalpy of formation: -169.56 kcal/mol -analytic -1.4061e+1 1.8149e-3 -8.6438e+2 4.0354e+0 2.5831e+5 # -Range: 0-300 Mn+2 + HCO3- = MnCO3 + H+ -llnl_gamma 3 log_k -5.8088 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnCO3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MnCO3 +# Enthalpy of formation: -0 kcal/mol Mn+2 + Cl- = MnCl+ -llnl_gamma 4 log_k 0.3013 - -delta_H 18.3134 kJ/mol # Calculated enthalpy of reaction MnCl+ -# Enthalpy of formation: -88.28 kcal/mol + -delta_H 18.3134 kJ/mol # Calculated enthalpy of reaction MnCl+ +# Enthalpy of formation: -88.28 kcal/mol -analytic 8.7072e+1 4.0361e-2 -2.1786e+3 -3.6966e+1 -3.4022e+1 # -Range: 0-300 3 Cl- + Mn+2 = MnCl3- -llnl_gamma 4 log_k -0.3324 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnCl3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MnCl3- +# Enthalpy of formation: -0 kcal/mol Mn+2 + F- = MnF+ -llnl_gamma 4 log_k 1.43 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnF+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MnF+ +# Enthalpy of formation: -0 kcal/mol Mn+2 + HPO4-2 + H+ = MnH2PO4+ -llnl_gamma 4 log_k 8.5554 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnH2PO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MnH2PO4+ +# Enthalpy of formation: -0 kcal/mol Mn+2 + HCO3- = MnHCO3+ -llnl_gamma 4 log_k 0.8816 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnHCO3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MnHCO3+ +# Enthalpy of formation: -0 kcal/mol Mn+2 + HPO4-2 = MnHPO4 -llnl_gamma 3 log_k 3.58 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4 +# Enthalpy of formation: -0 kcal/mol NO3- + Mn+2 = MnNO3+ -llnl_gamma 4 log_k 0.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnNO3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MnNO3+ +# Enthalpy of formation: -0 kcal/mol 1.5 H2O + 1.25 O2 + Mn+2 = MnO4- + 3 H+ -llnl_gamma 3.5 log_k -20.2963 - -delta_H 123.112 kJ/mol # Calculated enthalpy of reaction MnO4- -# Enthalpy of formation: -129.4 kcal/mol + -delta_H 123.112 kJ/mol # Calculated enthalpy of reaction MnO4- +# Enthalpy of formation: -129.4 kcal/mol -analytic 1.8544e+1 -1.7618e-2 -6.7332e+3 -3.3193e+0 -2.4924e+5 # -Range: 0-300 Mn+2 + H2O = MnOH+ + H+ -llnl_gamma 4 log_k -10.59 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnOH+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MnOH+ +# Enthalpy of formation: -0 kcal/mol Mn+2 + HPO4-2 = MnPO4- + H+ -llnl_gamma 4 log_k -5.1318 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnPO4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MnPO4- +# Enthalpy of formation: -0 kcal/mol SO4-2 + Mn+2 = MnSO4 -llnl_gamma 3 log_k 2.3529 - -delta_H 14.1168 kJ/mol # Calculated enthalpy of reaction MnSO4 -# Enthalpy of formation: -266.75 kcal/mol + -delta_H 14.1168 kJ/mol # Calculated enthalpy of reaction MnSO4 +# Enthalpy of formation: -266.75 kcal/mol -analytic 2.9448e+2 8.5294e-2 -8.1366e+3 -1.1729e+2 -1.2705e+2 # -Range: 0-300 SeO4-2 + Mn+2 = MnSeO4 -llnl_gamma 3 log_k 2.43 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO4 +# Enthalpy of formation: -0 kcal/mol 2 HAcetate + NH3 = NH4(Acetate)2- + H+ -llnl_gamma 4 log_k -0.1928 - -delta_H -56.735 kJ/mol # Calculated enthalpy of reaction NH4(Acetate)2- -# Enthalpy of formation: -265.2 kcal/mol + -delta_H -56.735 kJ/mol # Calculated enthalpy of reaction NH4(Acetate)2- +# Enthalpy of formation: -265.2 kcal/mol -analytic 3.7137e+1 -1.2242e-2 -8.4764e+3 -8.4308e+0 1.3883e+6 # -Range: 0-300 NH3 + H+ = NH4+ -llnl_gamma 2.5 log_k 9.241 - -delta_H -51.9234 kJ/mol # Calculated enthalpy of reaction NH4+ -# Enthalpy of formation: -31.85 kcal/mol + -delta_H -51.9234 kJ/mol # Calculated enthalpy of reaction NH4+ +# Enthalpy of formation: -31.85 kcal/mol -analytic -1.4527e+1 -5.0518e-3 3.0447e+3 6.0865e+0 4.7515e+1 # -Range: 0-300 NH3 + HAcetate = NH4Acetate -llnl_gamma 3 log_k 4.6964 - -delta_H -48.911 kJ/mol # Calculated enthalpy of reaction NH4Acetate -# Enthalpy of formation: -147.23 kcal/mol + -delta_H -48.911 kJ/mol # Calculated enthalpy of reaction NH4Acetate +# Enthalpy of formation: -147.23 kcal/mol -analytic 1.4104e+1 -4.3664e-3 -1.0746e+3 -3.6999e+0 4.1428e+5 # -Range: 0-300 SO4-2 + NH3 + H+ = NH4SO4- -llnl_gamma 4 log_k 0.94 - -delta_H 0 # Not possible to calculate enthalpy of reaction NH4SO4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NH4SO4- +# Enthalpy of formation: -0 kcal/mol Sb(OH)3 + NH3 = NH4SbO2 + H2O -llnl_gamma 3 log_k -2.5797 - -delta_H 0 # Not possible to calculate enthalpy of reaction NH4SbO2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NH4SbO2 +# Enthalpy of formation: -0 kcal/mol 2 HAcetate + Na+ = Na(Acetate)2- + 2 H+ -llnl_gamma 4 log_k -9.9989 - -delta_H -11.5771 kJ/mol # Calculated enthalpy of reaction Na(Acetate)2- -# Enthalpy of formation: -292.4 kcal/mol + -delta_H -11.5771 kJ/mol # Calculated enthalpy of reaction Na(Acetate)2- +# Enthalpy of formation: -292.4 kcal/mol -analytic -2.9232e+2 -5.5708e-2 9.6601e+3 1.0772e+2 1.5082e+2 # -Range: 0-300 O_phthalate-2 + Na+ = Na(O_phthalate)- -llnl_gamma 4 log_k 0.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na(O_phthalate)- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Na(O_phthalate)- +# Enthalpy of formation: -0 kcal/mol 2 Na+ + 2 HPO4-2 = Na2P2O7-2 + H2O -llnl_gamma 4 log_k 0.4437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na2P2O7-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Na2P2O7-2 +# Enthalpy of formation: -0 kcal/mol 2 H2O + Na+ + Al+3 = NaAlO2 + 4 H+ -llnl_gamma 3 log_k -23.6266 - -delta_H 190.326 kJ/mol # Calculated enthalpy of reaction NaAlO2 -# Enthalpy of formation: -277.259 kcal/mol + -delta_H 190.326 kJ/mol # Calculated enthalpy of reaction NaAlO2 +# Enthalpy of formation: -277.259 kcal/mol -analytic 1.2288e+2 3.4921e-2 -1.2808e+4 -4.6046e+1 -1.999e+2 # -Range: 0-300 Na+ + H2O + B(OH)3 = NaB(OH)4 + H+ -llnl_gamma 3 log_k -8.974 - -delta_H 0 # Not possible to calculate enthalpy of reaction NaB(OH)4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NaB(OH)4 +# Enthalpy of formation: -0 kcal/mol Na+ + Br- = NaBr -llnl_gamma 3 log_k -1.3568 - -delta_H 6.87431 kJ/mol # Calculated enthalpy of reaction NaBr -# Enthalpy of formation: -84.83 kcal/mol + -delta_H 6.87431 kJ/mol # Calculated enthalpy of reaction NaBr +# Enthalpy of formation: -84.83 kcal/mol -analytic 1.1871e+2 3.7271e-2 -3.4061e+3 -4.8386e+1 -5.3184e+1 # -Range: 0-300 Na+ + HAcetate = NaAcetate + H+ -llnl_gamma 3 log_k -4.8606 - -delta_H -0.029288 kJ/mol # Calculated enthalpy of reaction NaAcetate -# Enthalpy of formation: -173.54 kcal/mol + -delta_H -0.029288 kJ/mol # Calculated enthalpy of reaction NaAcetate +# Enthalpy of formation: -173.54 kcal/mol -analytic 6.4833e+0 -1.8739e-3 -2.0902e+3 -2.6121e+0 2.399e+5 # -Range: 0-300 Na+ + HCO3- = NaCO3- + H+ -llnl_gamma 4 log_k -9.8144 - -delta_H -5.6521 kJ/mol # Calculated enthalpy of reaction NaCO3- -# Enthalpy of formation: -935.885 kJ/mol + -delta_H -5.6521 kJ/mol # Calculated enthalpy of reaction NaCO3- +# Enthalpy of formation: -935.885 kJ/mol -analytic 1.6939e+2 5.3122e-4 -7.6768e+3 -6.2078e+1 -1.1984e+2 # -Range: 0-300 Na+ + Cl- = NaCl -llnl_gamma 3 log_k -0.777 - -delta_H 5.21326 kJ/mol # Calculated enthalpy of reaction NaCl -# Enthalpy of formation: -96.12 kcal/mol + -delta_H 5.21326 kJ/mol # Calculated enthalpy of reaction NaCl +# Enthalpy of formation: -96.12 kcal/mol -analytic 1.1398e+2 3.6386e-2 -3.0847e+3 -4.6571e+1 -4.8167e+1 # -Range: 0-300 Na+ + F- = NaF -llnl_gamma 3 log_k -0.9976 - -delta_H 7.20903 kJ/mol # Calculated enthalpy of reaction NaF -# Enthalpy of formation: -135.86 kcal/mol + -delta_H 7.20903 kJ/mol # Calculated enthalpy of reaction NaF +# Enthalpy of formation: -135.86 kcal/mol -analytic 1.2507e+2 3.8619e-2 -3.5436e+3 -5.0787e+1 -5.5332e+1 # -Range: 0-300 Na+ + HCO3- = NaHCO3 -llnl_gamma 3 log_k 0.1541 - -delta_H -13.7741 kJ/mol # Calculated enthalpy of reaction NaHCO3 -# Enthalpy of formation: -944.007 kJ/mol + -delta_H -13.7741 kJ/mol # Calculated enthalpy of reaction NaHCO3 +# Enthalpy of formation: -944.007 kJ/mol -analytic -9.0668e+1 -2.9866e-2 2.7947e+3 3.6515e+1 4.7489e+1 # -Range: 0-200 2 HPO4-2 + Na+ + H+ = NaHP2O7-2 + H2O -llnl_gamma 4 log_k 6.8498 - -delta_H 0 # Not possible to calculate enthalpy of reaction NaHP2O7-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NaHP2O7-2 +# Enthalpy of formation: -0 kcal/mol Na+ + HPO4-2 = NaHPO4- -llnl_gamma 4 log_k 0.92 - -delta_H 0 # Not possible to calculate enthalpy of reaction NaHPO4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NaHPO4- +# Enthalpy of formation: -0 kcal/mol SiO2 + Na+ + H2O = NaHSiO3 + H+ -llnl_gamma 3 log_k -8.304 - -delta_H 11.6524 kJ/mol # Calculated enthalpy of reaction NaHSiO3 -# Enthalpy of formation: -332.74 kcal/mol + -delta_H 11.6524 kJ/mol # Calculated enthalpy of reaction NaHSiO3 +# Enthalpy of formation: -332.74 kcal/mol -analytic 3.6045e+1 -9.0411e-3 -6.6605e+3 -1.0447e+1 5.8415e+5 # -Range: 0-300 Na+ + I- = NaI -llnl_gamma 3 log_k -1.54 - -delta_H 7.33455 kJ/mol # Calculated enthalpy of reaction NaI -# Enthalpy of formation: -69.28 kcal/mol + -delta_H 7.33455 kJ/mol # Calculated enthalpy of reaction NaI +# Enthalpy of formation: -69.28 kcal/mol -analytic 9.8742e+1 3.2917e-2 -2.7576e+3 -4.0748e+1 -4.3058e+1 # -Range: 0-300 Na+ + H2O = NaOH + H+ -llnl_gamma 3 log_k -14.7948 - -delta_H 53.6514 kJ/mol # Calculated enthalpy of reaction NaOH -# Enthalpy of formation: -112.927 kcal/mol + -delta_H 53.6514 kJ/mol # Calculated enthalpy of reaction NaOH +# Enthalpy of formation: -112.927 kcal/mol -analytic 8.7326e+1 2.3555e-2 -5.477e+3 -3.6678e+1 -8.5489e+1 # -Range: 0-300 2 HPO4-2 + Na+ = NaP2O7-3 + H2O -llnl_gamma 4 log_k -1.4563 - -delta_H 0 # Not possible to calculate enthalpy of reaction NaP2O7-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NaP2O7-3 +# Enthalpy of formation: -0 kcal/mol SO4-2 + Na+ = NaSO4- -llnl_gamma 4 log_k 0.82 - -delta_H 0 # Not possible to calculate enthalpy of reaction NaSO4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NaSO4- +# Enthalpy of formation: -0 kcal/mol 2 HAcetate + Nd+3 = Nd(Acetate)2+ + 2 H+ -llnl_gamma 4 log_k -4.9771 - -delta_H -22.6354 kJ/mol # Calculated enthalpy of reaction Nd(Acetate)2+ -# Enthalpy of formation: -404.11 kcal/mol + -delta_H -22.6354 kJ/mol # Calculated enthalpy of reaction Nd(Acetate)2+ +# Enthalpy of formation: -404.11 kcal/mol -analytic -2.2128e+1 1.0975e-3 -7.1543e+2 5.8799e+0 4.1748e+5 # -Range: 0-300 3 HAcetate + Nd+3 = Nd(Acetate)3 + 3 H+ -llnl_gamma 3 log_k -8.2976 - -delta_H -38.8694 kJ/mol # Calculated enthalpy of reaction Nd(Acetate)3 -# Enthalpy of formation: -524.09 kcal/mol + -delta_H -38.8694 kJ/mol # Calculated enthalpy of reaction Nd(Acetate)3 +# Enthalpy of formation: -524.09 kcal/mol -analytic -4.5726e+1 -2.6143e-3 5.9389e+2 1.2679e+1 4.332e+5 # -Range: 0-300 2 HCO3- + Nd+3 = Nd(CO3)2- + 2 H+ -llnl_gamma 4 log_k -8.0576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(CO3)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(CO3)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Nd+3 = Nd(HPO4)2- -llnl_gamma 4 log_k 9.1 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(HPO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(HPO4)2- +# Enthalpy of formation: -0 kcal/mol # Redundant with NdO2- #4.0000 H2O + 1.0000 Nd+++ = Nd(OH)4- +4.0000 H+ # -llnl_gamma 4.0 # log_k -37.0803 -# -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)4- -## Enthalpy of formation: -0 kcal/mol +# -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)4- +## Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Nd+3 = Nd(PO4)2-3 + 2 H+ -llnl_gamma 4 log_k -5.1437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Nd+3 = Nd(SO4)2- -llnl_gamma 4 log_k -255.7478 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(SO4)2- +# Enthalpy of formation: -0 kcal/mol 2 Nd+3 + 2 H2O = Nd2(OH)2+4 + 2 H+ -llnl_gamma 5.5 log_k -13.8902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(OH)2+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol Nd+3 + HAcetate = NdAcetate+2 + H+ -llnl_gamma 4.5 log_k -2.0891 - -delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction NdAcetate+2 -# Enthalpy of formation: -285.47 kcal/mol + -delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction NdAcetate+2 +# Enthalpy of formation: -285.47 kcal/mol -analytic -1.6006e+1 4.1948e-4 -3.6469e+2 4.928e+0 2.5187e+5 # -Range: 0-300 Nd+3 + HCO3- = NdCO3+ + H+ -llnl_gamma 4 log_k -2.6256 - -delta_H 91.6212 kJ/mol # Calculated enthalpy of reaction NdCO3+ -# Enthalpy of formation: -309.5 kcal/mol + -delta_H 91.6212 kJ/mol # Calculated enthalpy of reaction NdCO3+ +# Enthalpy of formation: -309.5 kcal/mol -analytic 2.3399e+2 5.3454e-2 -7.0513e+3 -9.25e+1 -1.101e+2 # -Range: 0-300 Nd+3 + Cl- = NdCl+2 -llnl_gamma 4.5 log_k 0.3086 - -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction NdCl+2 -# Enthalpy of formation: -203 kcal/mol + -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction NdCl+2 +# Enthalpy of formation: -203 kcal/mol -analytic 9.4587e+1 3.9331e-2 -2.42e+3 -3.955e+1 -3.779e+1 # -Range: 0-300 2 Cl- + Nd+3 = NdCl2+ -llnl_gamma 4 log_k 0.0308 - -delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction NdCl2+ -# Enthalpy of formation: -241.5 kcal/mol + -delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction NdCl2+ +# Enthalpy of formation: -241.5 kcal/mol -analytic 2.584e+2 8.4118e-2 -7.2056e+3 -1.0477e+2 -1.1251e+2 # -Range: 0-300 3 Cl- + Nd+3 = NdCl3 -llnl_gamma 3 log_k -0.3203 - -delta_H 15.0582 kJ/mol # Calculated enthalpy of reaction NdCl3 -# Enthalpy of formation: -282.7 kcal/mol + -delta_H 15.0582 kJ/mol # Calculated enthalpy of reaction NdCl3 +# Enthalpy of formation: -282.7 kcal/mol -analytic 4.9362e+2 1.3485e-1 -1.4309e+4 -1.9645e+2 -2.2343e+2 # -Range: 0-300 4 Cl- + Nd+3 = NdCl4- -llnl_gamma 4 log_k -0.7447 - -delta_H -3.21331 kJ/mol # Calculated enthalpy of reaction NdCl4- -# Enthalpy of formation: -327 kcal/mol + -delta_H -3.21331 kJ/mol # Calculated enthalpy of reaction NdCl4- +# Enthalpy of formation: -327 kcal/mol -analytic 6.0548e+2 1.4227e-1 -1.8055e+4 -2.3765e+2 -2.8191e+2 # -Range: 0-300 Nd+3 + F- = NdF+2 -llnl_gamma 4.5 log_k 4.3687 - -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction NdF+2 -# Enthalpy of formation: -241.2 kcal/mol + -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction NdF+2 +# Enthalpy of formation: -241.2 kcal/mol -analytic 1.1461e+2 4.3014e-2 -3.2461e+3 -4.5326e+1 -5.0687e+1 # -Range: 0-300 2 F- + Nd+3 = NdF2+ -llnl_gamma 4 log_k 7.5646 - -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction NdF2+ -# Enthalpy of formation: -323.5 kcal/mol + -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction NdF2+ +# Enthalpy of formation: -323.5 kcal/mol -analytic 2.7901e+2 8.791e-2 -7.2424e+3 -1.1046e+2 -1.1309e+2 # -Range: 0-300 3 F- + Nd+3 = NdF3 -llnl_gamma 3 log_k 9.8809 - -delta_H -8.1588 kJ/mol # Calculated enthalpy of reaction NdF3 -# Enthalpy of formation: -408.9 kcal/mol + -delta_H -8.1588 kJ/mol # Calculated enthalpy of reaction NdF3 +# Enthalpy of formation: -408.9 kcal/mol -analytic 5.222e+2 1.4154e-1 -1.3697e+4 -2.0551e+2 -2.1388e+2 # -Range: 0-300 4 F- + Nd+3 = NdF4- -llnl_gamma 4 log_k 11.8307 - -delta_H -48.5344 kJ/mol # Calculated enthalpy of reaction NdF4- -# Enthalpy of formation: -498.7 kcal/mol + -delta_H -48.5344 kJ/mol # Calculated enthalpy of reaction NdF4- +# Enthalpy of formation: -498.7 kcal/mol -analytic 6.1972e+2 1.462e-1 -1.5869e+4 -2.4175e+2 -2.478e+2 # -Range: 0-300 Nd+3 + HPO4-2 + H+ = NdH2PO4+2 -llnl_gamma 4.5 log_k 9.5152 - -delta_H -15.736 kJ/mol # Calculated enthalpy of reaction NdH2PO4+2 -# Enthalpy of formation: -479.076 kcal/mol + -delta_H -15.736 kJ/mol # Calculated enthalpy of reaction NdH2PO4+2 +# Enthalpy of formation: -479.076 kcal/mol -analytic 1.245e+2 6.4953e-2 -4.0524e+2 -5.3728e+1 -6.3603e+0 # -Range: 0-300 Nd+3 + HCO3- = NdHCO3+2 -llnl_gamma 4.5 log_k 1.8457 - -delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction NdHCO3+2 -# Enthalpy of formation: -329.2 kcal/mol + -delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction NdHCO3+2 +# Enthalpy of formation: -329.2 kcal/mol -analytic 5.553e+1 3.3254e-2 -7.3859e+2 -2.469e+1 -1.1542e+1 # -Range: 0-300 Nd+3 + HPO4-2 = NdHPO4+ -llnl_gamma 4 log_k 5.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction NdHPO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NdHPO4+ +# Enthalpy of formation: -0 kcal/mol Nd+3 + NO3- = NdNO3+2 -llnl_gamma 4.5 log_k 0.7902 - -delta_H -27.8529 kJ/mol # Calculated enthalpy of reaction NdNO3+2 -# Enthalpy of formation: -222.586 kcal/mol + -delta_H -27.8529 kJ/mol # Calculated enthalpy of reaction NdNO3+2 +# Enthalpy of formation: -222.586 kcal/mol -analytic 3.385e+1 2.7112e-2 1.4404e+3 -1.857e+1 2.2466e+1 # -Range: 0-300 Nd+3 + H2O = NdO+ + 2 H+ -llnl_gamma 4 log_k -17.0701 - -delta_H 116.386 kJ/mol # Calculated enthalpy of reaction NdO+ -# Enthalpy of formation: -207 kcal/mol + -delta_H 116.386 kJ/mol # Calculated enthalpy of reaction NdO+ +# Enthalpy of formation: -207 kcal/mol -analytic 1.8961e+2 3.0563e-2 -1.4153e+4 -6.8024e+1 -2.2089e+2 # -Range: 0-300 2 H2O + Nd+3 = NdO2- + 4 H+ -llnl_gamma 4 log_k -37.0721 - -delta_H 298.88 kJ/mol # Calculated enthalpy of reaction NdO2- -# Enthalpy of formation: -231.7 kcal/mol + -delta_H 298.88 kJ/mol # Calculated enthalpy of reaction NdO2- +# Enthalpy of formation: -231.7 kcal/mol -analytic 1.9606e+2 1.4784e-2 -2.1838e+4 -6.6399e+1 -3.4082e+2 # -Range: 0-300 2 H2O + Nd+3 = NdO2H + 3 H+ -llnl_gamma 3 log_k -26.3702 - -delta_H 230.681 kJ/mol # Calculated enthalpy of reaction NdO2H -# Enthalpy of formation: -248 kcal/mol + -delta_H 230.681 kJ/mol # Calculated enthalpy of reaction NdO2H +# Enthalpy of formation: -248 kcal/mol -analytic 3.4617e+2 4.5955e-2 -2.396e+4 -1.2361e+2 -3.7398e+2 # -Range: 0-300 Nd+3 + H2O = NdOH+2 + H+ -llnl_gamma 4.5 log_k -8.1274 - -delta_H 80.8223 kJ/mol # Calculated enthalpy of reaction NdOH+2 -# Enthalpy of formation: -215.5 kcal/mol + -delta_H 80.8223 kJ/mol # Calculated enthalpy of reaction NdOH+2 +# Enthalpy of formation: -215.5 kcal/mol -analytic 6.6963e+1 1.2182e-2 -6.2797e+3 -2.33e+1 -9.8008e+1 # -Range: 0-300 Nd+3 + HPO4-2 = NdPO4 + H+ -llnl_gamma 3 log_k -0.5218 - -delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4 +# Enthalpy of formation: -0 kcal/mol SO4-2 + Nd+3 = NdSO4+ -llnl_gamma 4 log_k 3.643 - -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction NdSO4+ -# Enthalpy of formation: -379.1 kcal/mol + -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction NdSO4+ +# Enthalpy of formation: -379.1 kcal/mol -analytic 3.0267e+2 8.5362e-2 -8.9211e+3 -1.1902e+2 -1.3929e+2 # -Range: 0-300 2 HAcetate + Ni+2 = Ni(Acetate)2 + 2 H+ -llnl_gamma 3 log_k -7.1908 - -delta_H -25.8571 kJ/mol # Calculated enthalpy of reaction Ni(Acetate)2 -# Enthalpy of formation: -251.28 kcal/mol + -delta_H -25.8571 kJ/mol # Calculated enthalpy of reaction Ni(Acetate)2 +# Enthalpy of formation: -251.28 kcal/mol -analytic -2.966e+1 1.0643e-3 -1.006e+3 7.9358e+0 5.2562e+5 # -Range: 0-300 3 HAcetate + Ni+2 = Ni(Acetate)3- + 3 H+ -llnl_gamma 4 log_k -11.3543 - -delta_H -53.6807 kJ/mol # Calculated enthalpy of reaction Ni(Acetate)3- -# Enthalpy of formation: -374.03 kcal/mol + -delta_H -53.6807 kJ/mol # Calculated enthalpy of reaction Ni(Acetate)3- +# Enthalpy of formation: -374.03 kcal/mol -analytic 5.085e+1 -8.2435e-3 -1.3049e+4 -1.541e+1 1.9704e+6 # -Range: 0-300 2 NH3 + Ni+2 = Ni(NH3)2+2 -llnl_gamma 4.5 log_k 5.0598 - -delta_H -29.7505 kJ/mol # Calculated enthalpy of reaction Ni(NH3)2+2 -# Enthalpy of formation: -246.398 kJ/mol + -delta_H -29.7505 kJ/mol # Calculated enthalpy of reaction Ni(NH3)2+2 +# Enthalpy of formation: -246.398 kJ/mol -analytic 1.0002e+2 5.2896e-3 -2.5967e+3 -3.5485e+1 -4.0548e+1 # -Range: 0-300 6 NH3 + Ni+2 = Ni(NH3)6+2 -llnl_gamma 4.5 log_k 8.7344 - -delta_H -88.0436 kJ/mol # Calculated enthalpy of reaction Ni(NH3)6+2 -# Enthalpy of formation: -630.039 kJ/mol + -delta_H -88.0436 kJ/mol # Calculated enthalpy of reaction Ni(NH3)6+2 +# Enthalpy of formation: -630.039 kJ/mol -analytic 1.9406e+2 -1.3467e-2 -5.2321e+3 -6.6168e+1 -8.1699e+1 # -Range: 0-300 2 NO3- + Ni+2 = Ni(NO3)2 -llnl_gamma 3 log_k 0.1899 - -delta_H -1.54153 kJ/mol # Calculated enthalpy of reaction Ni(NO3)2 -# Enthalpy of formation: -469.137 kJ/mol + -delta_H -1.54153 kJ/mol # Calculated enthalpy of reaction Ni(NO3)2 +# Enthalpy of formation: -469.137 kJ/mol -analytic -4.2544e+1 -1.0101e-2 1.3496e+3 1.6663e+1 2.2933e+1 # -Range: 0-200 2 H2O + Ni+2 = Ni(OH)2 + 2 H+ -llnl_gamma 3 log_k -19.9902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)2 +# Enthalpy of formation: -0 kcal/mol 3 H2O + Ni+2 = Ni(OH)3- + 3 H+ -llnl_gamma 4 log_k -30.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)3- +# Enthalpy of formation: -0 kcal/mol 2 Ni+2 + H2O = Ni2OH+3 + H+ -llnl_gamma 5 log_k -10.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ni2OH+3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni2OH+3 +# Enthalpy of formation: -0 kcal/mol 4 Ni+2 + 4 H2O = Ni4(OH)4+4 + 4 H+ -llnl_gamma 5.5 log_k -27.6803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ni4(OH)4+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni4(OH)4+4 +# Enthalpy of formation: -0 kcal/mol Ni+2 + Br- = NiBr+ -llnl_gamma 4 log_k -0.37 - -delta_H 0 # Not possible to calculate enthalpy of reaction NiBr+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NiBr+ +# Enthalpy of formation: -0 kcal/mol Ni+2 + HAcetate = NiAcetate+ + H+ -llnl_gamma 4 log_k -3.3278 - -delta_H -10.2508 kJ/mol # Calculated enthalpy of reaction NiAcetate+ -# Enthalpy of formation: -131.45 kcal/mol + -delta_H -10.2508 kJ/mol # Calculated enthalpy of reaction NiAcetate+ +# Enthalpy of formation: -131.45 kcal/mol -analytic -3.311e+0 1.6895e-3 -1.0556e+3 2.7168e-2 2.635e+5 # -Range: 0-300 Ni+2 + Cl- = NiCl+ -llnl_gamma 4 log_k -0.9962 - -delta_H 5.99567 kJ/mol # Calculated enthalpy of reaction NiCl+ -# Enthalpy of formation: -51.4 kcal/mol + -delta_H 5.99567 kJ/mol # Calculated enthalpy of reaction NiCl+ +# Enthalpy of formation: -51.4 kcal/mol -analytic 9.537e+1 3.8521e-2 -2.1746e+3 -4.0629e+1 -3.3961e+1 # -Range: 0-300 2 HPO4-2 + Ni+2 + H+ = NiHP2O7- + H2O -llnl_gamma 4 log_k 9.268 - -delta_H 0 # Not possible to calculate enthalpy of reaction NiHP2O7- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NiHP2O7- +# Enthalpy of formation: -0 kcal/mol Ni+2 + NO3- = NiNO3+ -llnl_gamma 4 log_k 0.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction NiNO3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NiNO3+ +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Ni+2 = NiP2O7-2 + H2O -llnl_gamma 4 log_k 3.1012 - -delta_H 9.68819 kJ/mol # Calculated enthalpy of reaction NiP2O7-2 -# Enthalpy of formation: -2342.61 kJ/mol + -delta_H 9.68819 kJ/mol # Calculated enthalpy of reaction NiP2O7-2 +# Enthalpy of formation: -2342.61 kJ/mol -analytic 4.6809e+2 1.0985e-1 -1.431e+4 -1.8173e+2 -2.2344e+2 # -Range: 0-300 SO4-2 + Ni+2 = NiSO4 -llnl_gamma 3 log_k 2.1257 - -delta_H 2.36814 kJ/mol # Calculated enthalpy of reaction NiSO4 -# Enthalpy of formation: -229.734 kcal/mol + -delta_H 2.36814 kJ/mol # Calculated enthalpy of reaction NiSO4 +# Enthalpy of formation: -229.734 kcal/mol -analytic 6.1187e+1 2.4211e-2 -1.218e+3 -2.513e+1 -2.0705e+1 # -Range: 0-200 SeO4-2 + Ni+2 = NiSeO4 -llnl_gamma 3 log_k 2.67 - -delta_H 0 # Not possible to calculate enthalpy of reaction NiSeO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NiSeO4 +# Enthalpy of formation: -0 kcal/mol 5 HCO3- + Np+4 = Np(CO3)5-6 + 5 H+ -llnl_gamma 4 log_k -13.344 - -delta_H 92.7067 kJ/mol # Calculated enthalpy of reaction Np(CO3)5-6 -# Enthalpy of formation: -935.22 kcal/mol + -delta_H 92.7067 kJ/mol # Calculated enthalpy of reaction Np(CO3)5-6 +# Enthalpy of formation: -935.22 kcal/mol -analytic 6.3005e+2 2.3388e-1 -1.8328e+4 -2.6334e+2 -2.8618e+2 # -Range: 0-300 2 HPO4-2 + 2 H+ + Np+3 = Np(H2PO4)2+ -llnl_gamma 4 log_k 3.7 - -delta_H -1.55258 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)2+ -# Enthalpy of formation: -743.981 kcal/mol + -delta_H -1.55258 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)2+ +# Enthalpy of formation: -743.981 kcal/mol -analytic 7.8161e+2 2.8446e-1 -1.233e+4 -3.3194e+2 -2.1056e+2 # -Range: 25-150 3 HPO4-2 + 3 H+ + Np+3 = Np(H2PO4)3 -llnl_gamma 3 log_k 5.6 - -delta_H -21.8575 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)3 -# Enthalpy of formation: -1057.65 kcal/mol + -delta_H -21.8575 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)3 +# Enthalpy of formation: -1057.65 kcal/mol -analytic 1.515e+3 4.4939e-1 -3.2766e+4 -6.1975e+2 -5.5934e+2 # -Range: 25-150 2 HPO4-2 + Np+4 = Np(HPO4)2 -llnl_gamma 3 log_k 23.7 - -delta_H -35.24 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2 -# Enthalpy of formation: -758.94 kcal/mol + -delta_H -35.24 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2 +# Enthalpy of formation: -758.94 kcal/mol -analytic 4.7722e+2 2.1099e-1 -4.7296e+3 -2.0229e+2 -8.0831e+1 # -Range: 25-150 3 HPO4-2 + Np+4 = Np(HPO4)3-2 -llnl_gamma 4 log_k 33.4 - -delta_H -44.9093 kJ/mol # Calculated enthalpy of reaction Np(HPO4)3-2 -# Enthalpy of formation: -1070.07 kcal/mol + -delta_H -44.9093 kJ/mol # Calculated enthalpy of reaction Np(HPO4)3-2 +# Enthalpy of formation: -1070.07 kcal/mol -analytic -1.5951e+3 -3.6579e-1 5.1343e+4 6.3262e+2 8.7619e+2 # -Range: 25-150 4 HPO4-2 + Np+4 = Np(HPO4)4-4 -llnl_gamma 4 log_k 43.2 - -delta_H -67.0803 kJ/mol # Calculated enthalpy of reaction Np(HPO4)4-4 -# Enthalpy of formation: -1384.18 kcal/mol + -delta_H -67.0803 kJ/mol # Calculated enthalpy of reaction Np(HPO4)4-4 +# Enthalpy of formation: -1384.18 kcal/mol -analytic 5.8359e+3 1.5194e+0 -1.6349e+5 -2.3025e+3 -2.7903e+3 # -Range: 25-150 5 HPO4-2 + Np+4 = Np(HPO4)5-6 -llnl_gamma 4 log_k 52 - -delta_H -83.5401 kJ/mol # Calculated enthalpy of reaction Np(HPO4)5-6 -# Enthalpy of formation: -1696.93 kcal/mol + -delta_H -83.5401 kJ/mol # Calculated enthalpy of reaction Np(HPO4)5-6 +# Enthalpy of formation: -1696.93 kcal/mol -analytic -1.8082e+3 -2.0018e-1 7.5155e+4 6.74e+2 1.2824e+3 # -Range: 25-150 2 H2O + Np+4 = Np(OH)2+2 + 2 H+ -llnl_gamma 4.5 log_k -2.8 - -delta_H 77.0669 kJ/mol # Calculated enthalpy of reaction Np(OH)2+2 -# Enthalpy of formation: -251.102 kcal/mol + -delta_H 77.0669 kJ/mol # Calculated enthalpy of reaction Np(OH)2+2 +# Enthalpy of formation: -251.102 kcal/mol -analytic 2.9299e+3 6.5812e-1 -9.5085e+4 -1.1356e+3 -1.6227e+3 # -Range: 25-150 3 H2O + Np+4 = Np(OH)3+ + 3 H+ -llnl_gamma 4 log_k -5.8 - -delta_H 99.5392 kJ/mol # Calculated enthalpy of reaction Np(OH)3+ -# Enthalpy of formation: -314.048 kcal/mol + -delta_H 99.5392 kJ/mol # Calculated enthalpy of reaction Np(OH)3+ +# Enthalpy of formation: -314.048 kcal/mol -analytic -4.7723e+3 -1.181e+0 1.3545e+5 1.885e+3 2.3117e+3 # -Range: 25-150 4 H2O + Np+4 = Np(OH)4 + 4 H+ -llnl_gamma 3 log_k -9.6 - -delta_H 109.585 kJ/mol # Calculated enthalpy of reaction Np(OH)4 -# Enthalpy of formation: -379.964 kcal/mol + -delta_H 109.585 kJ/mol # Calculated enthalpy of reaction Np(OH)4 +# Enthalpy of formation: -379.964 kcal/mol -analytic -5.5904e+3 -1.3639e+0 1.6112e+5 2.2013e+3 2.7498e+3 # -Range: 25-150 2 SO4-2 + Np+4 = Np(SO4)2 -llnl_gamma 3 log_k 9.9 - -delta_H 40.005 kJ/mol # Calculated enthalpy of reaction Np(SO4)2 -# Enthalpy of formation: -558.126 kcal/mol + -delta_H 40.005 kJ/mol # Calculated enthalpy of reaction Np(SO4)2 +# Enthalpy of formation: -558.126 kcal/mol -analytic -9.0765e+2 -1.8494e-1 2.7951e+4 3.5521e+2 4.7702e+2 # -Range: 25-150 Np+4 + Cl- = NpCl+3 -llnl_gamma 5 log_k 0.2 - -delta_H 20.3737 kJ/mol # Calculated enthalpy of reaction NpCl+3 -# Enthalpy of formation: -167.951 kcal/mol + -delta_H 20.3737 kJ/mol # Calculated enthalpy of reaction NpCl+3 +# Enthalpy of formation: -167.951 kcal/mol -analytic 8.3169e+2 2.6267e-1 -2.1618e+4 -3.3838e+2 -3.6898e+2 # -Range: 25-150 2 Cl- + Np+4 = NpCl2+2 -llnl_gamma 4.5 log_k -0.1 - -delta_H 94.5853 kJ/mol # Calculated enthalpy of reaction NpCl2+2 -# Enthalpy of formation: -190.147 kcal/mol + -delta_H 94.5853 kJ/mol # Calculated enthalpy of reaction NpCl2+2 +# Enthalpy of formation: -190.147 kcal/mol -analytic -1.5751e+3 -3.8759e-1 4.2054e+4 6.2619e+2 7.1777e+2 # -Range: 25-150 Np+4 + F- = NpF+3 -llnl_gamma 5 log_k 8.7 - -delta_H -3.43746 kJ/mol # Calculated enthalpy of reaction NpF+3 -# Enthalpy of formation: -213.859 kcal/mol + -delta_H -3.43746 kJ/mol # Calculated enthalpy of reaction NpF+3 +# Enthalpy of formation: -213.859 kcal/mol -analytic 2.7613e+0 1.3498e-3 -1.6411e+3 2.9074e+0 3.4192e+5 # -Range: 25-150 2 F- + Np+4 = NpF2+2 -llnl_gamma 4.5 log_k 15.4 - -delta_H 6.03094 kJ/mol # Calculated enthalpy of reaction NpF2+2 -# Enthalpy of formation: -291.746 kcal/mol + -delta_H 6.03094 kJ/mol # Calculated enthalpy of reaction NpF2+2 +# Enthalpy of formation: -291.746 kcal/mol -analytic -2.6793e+2 -4.2056e-2 9.7952e+3 1.0629e+2 1.6715e+2 # -Range: 25-150 Np+3 + HPO4-2 + H+ = NpH2PO4+2 -llnl_gamma 4.5 log_k 2.4 - -delta_H 6.0874 kJ/mol # Calculated enthalpy of reaction NpH2PO4+2 -# Enthalpy of formation: -433.34 kcal/mol + -delta_H 6.0874 kJ/mol # Calculated enthalpy of reaction NpH2PO4+2 +# Enthalpy of formation: -433.34 kcal/mol -analytic 6.0731e+3 1.4733e+0 -1.7919e+5 -2.388e+3 -3.0582e+3 # -Range: 25-150 Np+4 + HPO4-2 = NpHPO4+2 -llnl_gamma 4.5 log_k 12.9 - -delta_H 7.54554 kJ/mol # Calculated enthalpy of reaction NpHPO4+2 -# Enthalpy of formation: -439.899 kcal/mol + -delta_H 7.54554 kJ/mol # Calculated enthalpy of reaction NpHPO4+2 +# Enthalpy of formation: -439.899 kcal/mol -analytic -7.2792e+3 -1.7476e+0 2.177e+5 2.8624e+3 3.7154e+3 # -Range: 25-150 2 HCO3- + NpO2+2 = NpO2(CO3)2-2 + 2 H+ -llnl_gamma 4 log_k -6.6576 - -delta_H 57.2588 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-2 -# Enthalpy of formation: -521.77 kcal/mol + -delta_H 57.2588 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-2 +# Enthalpy of formation: -521.77 kcal/mol -analytic 2.6597e+2 7.585e-2 -9.9987e+3 -1.0576e+2 -1.561e+2 # -Range: 0-300 2 HCO3- + NpO2+ = NpO2(CO3)2-3 + 2 H+ -llnl_gamma 4 log_k -13.6576 - -delta_H 58.1553 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-3 -# Enthalpy of formation: -549.642 kcal/mol + -delta_H 58.1553 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-3 +# Enthalpy of formation: -549.642 kcal/mol -analytic 2.6012e+2 7.3174e-2 -1.025e+4 -1.0556e+2 -1.6002e+2 # -Range: 0-300 3 HCO3- + NpO2+ = NpO2(CO3)3-5 + 3 H+ -llnl_gamma 4 log_k -22.4864 - -delta_H 70.176 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-5 -# Enthalpy of formation: -711.667 kcal/mol + -delta_H 70.176 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-5 +# Enthalpy of formation: -711.667 kcal/mol -analytic 3.7433e+2 1.2938e-1 -1.2791e+4 -1.5861e+2 -1.997e+2 # -Range: 0-300 3 HCO3- + NpO2+2 = NpO2(CO3)3-4 + 3 H+ -llnl_gamma 4 log_k -10.5864 - -delta_H 3.14711 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-4 -# Enthalpy of formation: -699.601 kcal/mol + -delta_H 3.14711 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-4 +# Enthalpy of formation: -699.601 kcal/mol -analytic 3.7956e+2 1.1163e-1 -1.0607e+4 -1.5674e+2 -1.6562e+2 # -Range: 0-300 NpO2+ + HCO3- = NpO2CO3- + H+ -llnl_gamma 4 log_k -5.7288 - -delta_H 69.1634 kJ/mol # Calculated enthalpy of reaction NpO2CO3- -# Enthalpy of formation: -382.113 kcal/mol + -delta_H 69.1634 kJ/mol # Calculated enthalpy of reaction NpO2CO3- +# Enthalpy of formation: -382.113 kcal/mol -analytic 1.4634e+2 2.6576e-2 -8.2036e+3 -5.3534e+1 -1.2805e+2 # -Range: 0-300 NpO2+ + Cl- = NpO2Cl -llnl_gamma 3 log_k -0.4 - -delta_H 15.4492 kJ/mol # Calculated enthalpy of reaction NpO2Cl -# Enthalpy of formation: -269.986 kcal/mol + -delta_H 15.4492 kJ/mol # Calculated enthalpy of reaction NpO2Cl +# Enthalpy of formation: -269.986 kcal/mol -analytic 4.5109e+2 9.0437e-2 -1.5453e+4 -1.7241e+2 -2.6371e+2 # -Range: 25-150 NpO2+2 + Cl- = NpO2Cl+ -llnl_gamma 4 log_k -0.2 - -delta_H 11.6239 kJ/mol # Calculated enthalpy of reaction NpO2Cl+ -# Enthalpy of formation: -242.814 kcal/mol + -delta_H 11.6239 kJ/mol # Calculated enthalpy of reaction NpO2Cl+ +# Enthalpy of formation: -242.814 kcal/mol -analytic -1.2276e+3 -2.5435e-1 3.8507e+4 4.7447e+2 6.5715e+2 # -Range: 25-150 NpO2+ + F- = NpO2F -llnl_gamma 3 log_k 1 - -delta_H 34.2521 kJ/mol # Calculated enthalpy of reaction NpO2F -# Enthalpy of formation: -305.709 kcal/mol + -delta_H 34.2521 kJ/mol # Calculated enthalpy of reaction NpO2F +# Enthalpy of formation: -305.709 kcal/mol -analytic -1.9364e+2 -4.4083e-2 4.5602e+3 7.7791e+1 7.784e+1 # -Range: 25-150 NpO2+2 + F- = NpO2F+ -llnl_gamma 4 log_k 4.6 - -delta_H 0.883568 kJ/mol # Calculated enthalpy of reaction NpO2F+ -# Enthalpy of formation: -285.598 kcal/mol + -delta_H 0.883568 kJ/mol # Calculated enthalpy of reaction NpO2F+ +# Enthalpy of formation: -285.598 kcal/mol -analytic 9.632e+2 2.4799e-1 -2.7614e+4 -3.7985e+2 -4.7128e+2 # -Range: 25-150 2 F- + NpO2+2 = NpO2F2 -llnl_gamma 3 log_k 7.8 - -delta_H 2.60319 kJ/mol # Calculated enthalpy of reaction NpO2F2 -# Enthalpy of formation: -365.337 kcal/mol + -delta_H 2.60319 kJ/mol # Calculated enthalpy of reaction NpO2F2 +# Enthalpy of formation: -365.337 kcal/mol -analytic 1.9648e+2 6.4083e-2 -4.5601e+3 -7.779e+1 -7.784e+1 # -Range: 25-150 NpO2+ + HPO4-2 + H+ = NpO2H2PO4 -llnl_gamma 3 log_k 0.6 - -delta_H 18.717 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4 -# Enthalpy of formation: -538.087 kcal/mol + -delta_H 18.717 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4 +# Enthalpy of formation: -538.087 kcal/mol -analytic 1.089e+3 2.7738e-1 -3.0654e+4 -4.3171e+2 -5.2317e+2 # -Range: 25-150 NpO2+2 + HPO4-2 + H+ = NpO2H2PO4+ -llnl_gamma 4 log_k 2.3 - -delta_H 9.31014 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4+ -# Enthalpy of formation: -512.249 kcal/mol + -delta_H 9.31014 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4+ +# Enthalpy of formation: -512.249 kcal/mol -analytic -5.6996e+3 -1.4008e+0 1.6898e+5 2.2441e+3 2.8838e+3 # -Range: 25-150 NpO2+2 + HPO4-2 = NpO2HPO4 -llnl_gamma 3 log_k 8.2 - -delta_H -6.47609 kJ/mol # Calculated enthalpy of reaction NpO2HPO4 -# Enthalpy of formation: -516.022 kcal/mol + -delta_H -6.47609 kJ/mol # Calculated enthalpy of reaction NpO2HPO4 +# Enthalpy of formation: -516.022 kcal/mol -analytic 4.8515e+3 1.2189e+0 -1.4069e+5 -1.9135e+3 -2.4011e+3 # -Range: 25-150 NpO2+ + HPO4-2 = NpO2HPO4- -llnl_gamma 4 log_k 3.5 - -delta_H 49.8668 kJ/mol # Calculated enthalpy of reaction NpO2HPO4- -# Enthalpy of formation: -530.642 kcal/mol + -delta_H 49.8668 kJ/mol # Calculated enthalpy of reaction NpO2HPO4- +# Enthalpy of formation: -530.642 kcal/mol -analytic -4.1705e+3 -9.9302e-1 1.2287e+5 1.6399e+3 2.0969e+3 # -Range: 25-150 NpO2+ + H2O = NpO2OH + H+ -llnl_gamma 3 log_k -8.9 - -delta_H 43.6285 kJ/mol # Calculated enthalpy of reaction NpO2OH -# Enthalpy of formation: -291.635 kcal/mol + -delta_H 43.6285 kJ/mol # Calculated enthalpy of reaction NpO2OH +# Enthalpy of formation: -291.635 kcal/mol -analytic -4.571e+2 -1.2286e-1 1.064e+4 1.8151e+2 1.8163e+2 # -Range: 25-150 NpO2+2 + H2O = NpO2OH+ + H+ -llnl_gamma 4 log_k -5.2 - -delta_H 43.3805 kJ/mol # Calculated enthalpy of reaction NpO2OH+ -# Enthalpy of formation: -263.608 kcal/mol + -delta_H 43.3805 kJ/mol # Calculated enthalpy of reaction NpO2OH+ +# Enthalpy of formation: -263.608 kcal/mol -analytic 1.7485e+2 4.0017e-2 -7.5154e+3 -6.7399e+1 -1.2823e+2 # -Range: 25-150 SO4-2 + NpO2+2 = NpO2SO4 -llnl_gamma 3 log_k 3.3 - -delta_H 19.8789 kJ/mol # Calculated enthalpy of reaction NpO2SO4 -# Enthalpy of formation: -418.308 kcal/mol + -delta_H 19.8789 kJ/mol # Calculated enthalpy of reaction NpO2SO4 +# Enthalpy of formation: -418.308 kcal/mol -analytic -1.5624e+2 7.3296e-3 6.7555e+3 5.4435e+1 1.1527e+2 # -Range: 25-150 SO4-2 + NpO2+ = NpO2SO4- -llnl_gamma 4 log_k 0.4 - -delta_H 19.1395 kJ/mol # Calculated enthalpy of reaction NpO2SO4- -# Enthalpy of formation: -446.571 kcal/mol + -delta_H 19.1395 kJ/mol # Calculated enthalpy of reaction NpO2SO4- +# Enthalpy of formation: -446.571 kcal/mol -analytic -3.1804e+2 -9.3472e-2 7.6002e+3 1.2965e+2 1.2973e+2 # -Range: 25-150 Np+3 + H2O = NpOH+2 + H+ -llnl_gamma 4.5 log_k -7 - -delta_H 50.1031 kJ/mol # Calculated enthalpy of reaction NpOH+2 -# Enthalpy of formation: -182.322 kcal/mol + -delta_H 50.1031 kJ/mol # Calculated enthalpy of reaction NpOH+2 +# Enthalpy of formation: -182.322 kcal/mol -analytic 1.4062e+2 3.2671e-2 -6.7555e+3 -5.4435e+1 -1.1526e+2 # -Range: 25-150 Np+4 + H2O = NpOH+3 + H+ -llnl_gamma 5 log_k -1 - -delta_H 51.0089 kJ/mol # Calculated enthalpy of reaction NpOH+3 -# Enthalpy of formation: -189.013 kcal/mol + -delta_H 51.0089 kJ/mol # Calculated enthalpy of reaction NpOH+3 +# Enthalpy of formation: -189.013 kcal/mol -analytic -1.8373e+2 -5.2443e-2 2.7025e+3 7.6503e+1 4.6154e+1 # -Range: 25-150 SO4-2 + Np+4 = NpSO4+2 -llnl_gamma 4.5 log_k 5.5 - -delta_H 20.7377 kJ/mol # Calculated enthalpy of reaction NpSO4+2 -# Enthalpy of formation: -345.331 kcal/mol + -delta_H 20.7377 kJ/mol # Calculated enthalpy of reaction NpSO4+2 +# Enthalpy of formation: -345.331 kcal/mol -analytic 3.9477e+2 1.1981e-1 -1.0978e+4 -1.5687e+2 -1.8736e+2 # -Range: 25-150 H2O = OH- + H+ -llnl_gamma 3.5 log_k -13.9951 - -delta_H 55.8146 kJ/mol # Calculated enthalpy of reaction OH- -# Enthalpy of formation: -54.977 kcal/mol + -delta_H 55.8146 kJ/mol # Calculated enthalpy of reaction OH- +# Enthalpy of formation: -54.977 kcal/mol -analytic -6.7506e+1 -3.0619e-2 -1.9901e+3 2.8004e+1 -3.1033e+1 # -Range: 0-300 2 HPO4-2 = P2O7-4 + H2O -llnl_gamma 4 log_k -3.7463 - -delta_H 27.2256 kJ/mol # Calculated enthalpy of reaction P2O7-4 -# Enthalpy of formation: -2271.1 kJ/mol + -delta_H 27.2256 kJ/mol # Calculated enthalpy of reaction P2O7-4 +# Enthalpy of formation: -2271.1 kJ/mol -analytic 4.0885e+2 1.3243e-1 -1.1373e+4 -1.6727e+2 -1.7758e+2 # -Range: 0-300 3 H+ + HPO4-2 = PH4+ + 2 O2 -llnl_gamma 4 log_k -212.7409 - -delta_H 0 # Not possible to calculate enthalpy of reaction PH4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PH4+ +# Enthalpy of formation: -0 kcal/mol HPO4-2 + H+ + F- = PO3F-2 + H2O -llnl_gamma 4 log_k 7.1993 - -delta_H 0 # Not possible to calculate enthalpy of reaction PO3F-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PO3F-2 +# Enthalpy of formation: -0 kcal/mol HPO4-2 = PO4-3 + H+ -llnl_gamma 4 log_k -12.3218 - -delta_H 14.7068 kJ/mol # Calculated enthalpy of reaction PO4-3 -# Enthalpy of formation: -305.3 kcal/mol + -delta_H 14.7068 kJ/mol # Calculated enthalpy of reaction PO4-3 +# Enthalpy of formation: -305.3 kcal/mol -analytic -7.617e+1 -3.3574e-2 1.3405e+2 2.9658e+1 2.114e+0 # -Range: 0-300 2 BrO3- + Pb+2 = Pb(BrO3)2 -llnl_gamma 3 log_k 5.1939 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(BrO3)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(BrO3)2 +# Enthalpy of formation: -0 kcal/mol 2 HAcetate + Pb+2 = Pb(Acetate)2 + 2 H+ -llnl_gamma 3 log_k -6.1133 - -delta_H 10.5437 kJ/mol # Calculated enthalpy of reaction Pb(Acetate)2 -# Enthalpy of formation: -229.46 kcal/mol + -delta_H 10.5437 kJ/mol # Calculated enthalpy of reaction Pb(Acetate)2 +# Enthalpy of formation: -229.46 kcal/mol -analytic -1.7315e+1 -1.0618e-3 -3.6365e+3 6.9263e+0 5.8659e+5 # -Range: 0-300 3 HAcetate + Pb+2 = Pb(Acetate)3- + 3 H+ -llnl_gamma 4 log_k -8.972 - -delta_H -2.84512 kJ/mol # Calculated enthalpy of reaction Pb(Acetate)3- -# Enthalpy of formation: -348.76 kcal/mol + -delta_H -2.84512 kJ/mol # Calculated enthalpy of reaction Pb(Acetate)3- +# Enthalpy of formation: -348.76 kcal/mol -analytic 1.2417e+1 -3.1481e-3 -9.4152e+3 -1.6846e+0 1.3623e+6 # -Range: 0-300 2 HCO3- + Pb+2 = Pb(CO3)2-2 + 2 H+ -llnl_gamma 4 log_k -11.2576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(CO3)2-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(CO3)2-2 +# Enthalpy of formation: -0 kcal/mol 2 ClO3- + Pb+2 = Pb(ClO3)2 -llnl_gamma 3 log_k -0.5133 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(ClO3)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(ClO3)2 +# Enthalpy of formation: -0 kcal/mol 2 H2O + Pb+2 = Pb(OH)2 + 2 H+ -llnl_gamma 3 log_k -17.0902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)2 +# Enthalpy of formation: -0 kcal/mol 3 H2O + Pb+2 = Pb(OH)3- + 3 H+ -llnl_gamma 4 log_k -28.0852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)3- +# Enthalpy of formation: -0 kcal/mol 2 Thiocyanate- + Pb+2 = Pb(Thiocyanate)2 -llnl_gamma 3 log_k 1.2455 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2 +# Enthalpy of formation: -0 kcal/mol 2 Pb+2 + H2O = Pb2OH+3 + H+ -llnl_gamma 5 log_k -6.3951 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2OH+3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2OH+3 +# Enthalpy of formation: -0 kcal/mol 4 H2O + 3 Pb+2 = Pb3(OH)4+2 + 4 H+ -llnl_gamma 4.5 log_k -23.8803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(OH)4+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(OH)4+2 +# Enthalpy of formation: -0 kcal/mol 4 Pb+2 + 4 H2O = Pb4(OH)4+4 + 4 H+ -llnl_gamma 5.5 log_k -20.8803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4(OH)4+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4(OH)4+4 +# Enthalpy of formation: -0 kcal/mol 8 H2O + 6 Pb+2 = Pb6(OH)8+4 + 8 H+ -llnl_gamma 5.5 log_k -43.5606 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb6(OH)8+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb6(OH)8+4 +# Enthalpy of formation: -0 kcal/mol Pb+2 + Br- = PbBr+ -llnl_gamma 4 log_k 1.1831 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr+ +# Enthalpy of formation: -0 kcal/mol 2 Br- + Pb+2 = PbBr2 -llnl_gamma 3 log_k 1.5062 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr2 +# Enthalpy of formation: -0 kcal/mol 3 Br- + Pb+2 = PbBr3- -llnl_gamma 4 log_k 1.2336 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr3- +# Enthalpy of formation: -0 kcal/mol Pb+2 + BrO3- = PbBrO3+ -llnl_gamma 4 log_k 1.9373 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbBrO3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBrO3+ +# Enthalpy of formation: -0 kcal/mol Pb+2 + HAcetate = PbAcetate+ + H+ -llnl_gamma 4 log_k -2.3603 - -delta_H -2.33147e-15 kJ/mol # Calculated enthalpy of reaction PbAcetate+ -# Enthalpy of formation: -115.88 kcal/mol + -delta_H -2.33147e-15 kJ/mol # Calculated enthalpy of reaction PbAcetate+ +# Enthalpy of formation: -115.88 kcal/mol -analytic -2.6822e+1 1.0992e-3 7.3688e+2 8.4407e+0 7.0266e+4 # -Range: 0-300 Pb+2 + HCO3- = PbCO3 + H+ -llnl_gamma 3 log_k -3.7488 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbCO3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbCO3 +# Enthalpy of formation: -0 kcal/mol Pb+2 + Cl- = PbCl+ -llnl_gamma 4 log_k 1.4374 - -delta_H 4.53127 kJ/mol # Calculated enthalpy of reaction PbCl+ -# Enthalpy of formation: -38.63 kcal/mol + -delta_H 4.53127 kJ/mol # Calculated enthalpy of reaction PbCl+ +# Enthalpy of formation: -38.63 kcal/mol -analytic 1.1948e+2 4.3527e-2 -2.7666e+3 -4.919e+1 -4.3206e+1 # -Range: 0-300 2 Cl- + Pb+2 = PbCl2 -llnl_gamma 3 log_k 2.0026 - -delta_H 8.14206 kJ/mol # Calculated enthalpy of reaction PbCl2 -# Enthalpy of formation: -77.7 kcal/mol + -delta_H 8.14206 kJ/mol # Calculated enthalpy of reaction PbCl2 +# Enthalpy of formation: -77.7 kcal/mol -analytic 2.2537e+2 7.7574e-2 -5.5112e+3 -9.2131e+1 -8.6064e+1 # -Range: 0-300 3 Cl- + Pb+2 = PbCl3- -llnl_gamma 4 log_k 1.6881 - -delta_H 7.86174 kJ/mol # Calculated enthalpy of reaction PbCl3- -# Enthalpy of formation: -117.7 kcal/mol + -delta_H 7.86174 kJ/mol # Calculated enthalpy of reaction PbCl3- +# Enthalpy of formation: -117.7 kcal/mol -analytic 2.5254e+2 8.9159e-2 -6.0116e+3 -1.0395e+2 -9.388e+1 # -Range: 0-300 4 Cl- + Pb+2 = PbCl4-2 -llnl_gamma 4 log_k 1.4909 - -delta_H -7.18811 kJ/mol # Calculated enthalpy of reaction PbCl4-2 -# Enthalpy of formation: -161.23 kcal/mol + -delta_H -7.18811 kJ/mol # Calculated enthalpy of reaction PbCl4-2 +# Enthalpy of formation: -161.23 kcal/mol -analytic 1.4048e+2 7.6332e-2 -1.1507e+3 -6.3786e+1 -1.7997e+1 # -Range: 0-300 Pb+2 + ClO3- = PbClO3+ -llnl_gamma 4 log_k -0.2208 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbClO3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbClO3+ +# Enthalpy of formation: -0 kcal/mol Pb+2 + F- = PbF+ -llnl_gamma 4 log_k 0.8284 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbF+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbF+ +# Enthalpy of formation: -0 kcal/mol 2 F- + Pb+2 = PbF2 -llnl_gamma 3 log_k 1.6132 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbF2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbF2 +# Enthalpy of formation: -0 kcal/mol Pb+2 + HPO4-2 + H+ = PbH2PO4+ -llnl_gamma 4 log_k 1.5 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbH2PO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbH2PO4+ +# Enthalpy of formation: -0 kcal/mol Pb+2 + HPO4-2 = PbHPO4 -llnl_gamma 3 log_k 3.1 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4 +# Enthalpy of formation: -0 kcal/mol Pb+2 + I- = PbI+ -llnl_gamma 4 log_k 1.9597 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbI+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbI+ +# Enthalpy of formation: -0 kcal/mol 2 I- + Pb+2 = PbI2 -llnl_gamma 3 log_k 2.7615 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbI2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbI2 +# Enthalpy of formation: -0 kcal/mol 3 I- + Pb+2 = PbI3- -llnl_gamma 4 log_k 3.3355 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbI3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbI3- +# Enthalpy of formation: -0 kcal/mol 4 I- + Pb+2 = PbI4-2 -llnl_gamma 4 log_k 4.0672 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbI4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbI4-2 +# Enthalpy of formation: -0 kcal/mol Pb+2 + NO3- = PbNO3+ -llnl_gamma 4 log_k 1.2271 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbNO3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbNO3+ +# Enthalpy of formation: -0 kcal/mol Pb+2 + H2O = PbOH+ + H+ -llnl_gamma 4 log_k -7.6951 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbOH+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbOH+ +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Pb+2 = PbP2O7-2 + H2O -llnl_gamma 4 log_k 7.4136 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbP2O7-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbP2O7-2 +# Enthalpy of formation: -0 kcal/mol Thiocyanate- + Pb+2 = PbThiocyanate+ -llnl_gamma 4 log_k 0.9827 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbThiocyanate+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbThiocyanate+ +# Enthalpy of formation: -0 kcal/mol Pd+2 + Cl- = PdCl+ -llnl_gamma 4 log_k 6.0993 - -delta_H -31.995 kJ/mol # Calculated enthalpy of reaction PdCl+ -# Enthalpy of formation: -5.5 kcal/mol + -delta_H -31.995 kJ/mol # Calculated enthalpy of reaction PdCl+ +# Enthalpy of formation: -5.5 kcal/mol -analytic 7.2852e+1 3.6886e-2 7.3102e+2 -3.2402e+1 1.1385e+1 # -Range: 0-300 2 Cl- + Pd+2 = PdCl2 -llnl_gamma 3 log_k 10.7327 - -delta_H -66.1658 kJ/mol # Calculated enthalpy of reaction PdCl2 -# Enthalpy of formation: -53.6 kcal/mol + -delta_H -66.1658 kJ/mol # Calculated enthalpy of reaction PdCl2 +# Enthalpy of formation: -53.6 kcal/mol -analytic 1.6849e+2 7.9321e-2 8.2874e+2 -7.4416e+1 1.2882e+1 # -Range: 0-300 3 Cl- + Pd+2 = PdCl3- -llnl_gamma 4 log_k 13.0937 - -delta_H -101.592 kJ/mol # Calculated enthalpy of reaction PdCl3- -# Enthalpy of formation: -102 kcal/mol + -delta_H -101.592 kJ/mol # Calculated enthalpy of reaction PdCl3- +# Enthalpy of formation: -102 kcal/mol -analytic 4.5978e+1 6.2999e-2 6.9333e+3 -3.0257e+1 1.0817e+2 # -Range: 0-300 4 Cl- + Pd+2 = PdCl4-2 -llnl_gamma 4 log_k 15.1615 - -delta_H -152.08 kJ/mol # Calculated enthalpy of reaction PdCl4-2 -# Enthalpy of formation: -154 kcal/mol + -delta_H -152.08 kJ/mol # Calculated enthalpy of reaction PdCl4-2 +# Enthalpy of formation: -154 kcal/mol -analytic -3.2209e+1 5.3432e-2 1.218e+4 -3.7814e+0 1.9006e+2 # -Range: 0-300 Pd+2 + H2O = PdO + 2 H+ -llnl_gamma 3 log_k -2.19 - -delta_H 6.43081 kJ/mol # Calculated enthalpy of reaction PdO -# Enthalpy of formation: -24.7 kcal/mol + -delta_H 6.43081 kJ/mol # Calculated enthalpy of reaction PdO +# Enthalpy of formation: -24.7 kcal/mol -analytic 1.3587e+2 2.9292e-2 -4.6645e+3 -5.2997e+1 -7.2825e+1 # -Range: 0-300 Pd+2 + H2O = PdOH+ + H+ -llnl_gamma 4 log_k -1.0905 - -delta_H -3.19239 kJ/mol # Calculated enthalpy of reaction PdOH+ -# Enthalpy of formation: -27 kcal/mol + -delta_H -3.19239 kJ/mol # Calculated enthalpy of reaction PdOH+ +# Enthalpy of formation: -27 kcal/mol -analytic 1.4291e+1 5.8382e-3 -1.9881e+2 -6.6475e+0 -3.1065e+0 # -Range: 0-300 2 HCO3- + Pm+3 = Pm(CO3)2- + 2 H+ -llnl_gamma 4 log_k -7.9576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(CO3)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(CO3)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Pm+3 = Pm(HPO4)2- -llnl_gamma 4 log_k 9.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(HPO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(HPO4)2- +# Enthalpy of formation: -0 kcal/mol 2 H2O + Pm+3 = Pm(OH)2+ + 2 H+ -llnl_gamma 4 log_k -16.7902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)2+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)2+ +# Enthalpy of formation: -0 kcal/mol 3 H2O + Pm+3 = Pm(OH)3 + 3 H+ -llnl_gamma 3 log_k -26.1852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3 +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Pm+3 = Pm(PO4)2-3 + 2 H+ -llnl_gamma 4 log_k -4.6837 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Pm+3 = Pm(SO4)2- -llnl_gamma 4 log_k 5.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(SO4)2- +# Enthalpy of formation: -0 kcal/mol Pm+3 + HCO3- = PmCO3+ + H+ -llnl_gamma 4 log_k -2.6288 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmCO3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PmCO3+ +# Enthalpy of formation: -0 kcal/mol Pm+3 + Cl- = PmCl+2 -llnl_gamma 4.5 log_k 0.34 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmCl+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PmCl+2 +# Enthalpy of formation: -0 kcal/mol Pm+3 + F- = PmF+2 -llnl_gamma 4.5 log_k 3.8 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmF+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PmF+2 +# Enthalpy of formation: -0 kcal/mol Pm+3 + HPO4-2 + H+ = PmH2PO4+2 -llnl_gamma 4.5 log_k 9.6054 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmH2PO4+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PmH2PO4+2 +# Enthalpy of formation: -0 kcal/mol Pm+3 + HCO3- = PmHCO3+2 -llnl_gamma 4.5 log_k 2.1 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmHCO3+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PmHCO3+2 +# Enthalpy of formation: -0 kcal/mol Pm+3 + HPO4-2 = PmHPO4+ -llnl_gamma 4 log_k 5.5 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmHPO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PmHPO4+ +# Enthalpy of formation: -0 kcal/mol Pm+3 + NO3- = PmNO3+2 -llnl_gamma 4.5 log_k 1.1 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmNO3+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PmNO3+2 +# Enthalpy of formation: -0 kcal/mol Pm+3 + H2O = PmOH+2 + H+ -llnl_gamma 4.5 log_k -7.9951 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmOH+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PmOH+2 +# Enthalpy of formation: -0 kcal/mol Pm+3 + HPO4-2 = PmPO4 + H+ -llnl_gamma 3 log_k -0.3718 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4 +# Enthalpy of formation: -0 kcal/mol SO4-2 + Pm+3 = PmSO4+ -llnl_gamma 4 log_k 3.5 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmSO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PmSO4+ +# Enthalpy of formation: -0 kcal/mol 2 HAcetate + Pr+3 = Pr(Acetate)2+ + 2 H+ -llnl_gamma 4 log_k -4.8525 - -delta_H -23.8906 kJ/mol # Calculated enthalpy of reaction Pr(Acetate)2+ -# Enthalpy of formation: -406.71 kcal/mol + -delta_H -23.8906 kJ/mol # Calculated enthalpy of reaction Pr(Acetate)2+ +# Enthalpy of formation: -406.71 kcal/mol -analytic -1.6464e+1 6.2989e-4 -4.4771e+2 3.6947e+0 3.3816e+5 # -Range: 0-300 3 HAcetate + Pr+3 = Pr(Acetate)3 + 3 H+ -llnl_gamma 3 log_k -8.2023 - -delta_H -40.3756 kJ/mol # Calculated enthalpy of reaction Pr(Acetate)3 -# Enthalpy of formation: -526.75 kcal/mol + -delta_H -40.3756 kJ/mol # Calculated enthalpy of reaction Pr(Acetate)3 +# Enthalpy of formation: -526.75 kcal/mol -analytic -1.2007e+1 4.9332e-4 0e+0 0e+0 3.2789e+5 # -Range: 0-300 2 HCO3- + Pr+3 = Pr(CO3)2- + 2 H+ -llnl_gamma 4 log_k -8.1076 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(CO3)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(CO3)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Pr+3 = Pr(HPO4)2- -llnl_gamma 4 log_k 8.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(HPO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(HPO4)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Pr+3 = Pr(PO4)2-3 + 2 H+ -llnl_gamma 4 log_k -5.5637 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Pr+3 = Pr(SO4)2- -llnl_gamma 4 log_k 4.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(SO4)2- +# Enthalpy of formation: -0 kcal/mol Pr+3 + HAcetate = PrAcetate+2 + H+ -llnl_gamma 4.5 log_k -2.0451 - -delta_H -12.4683 kJ/mol # Calculated enthalpy of reaction PrAcetate+2 -# Enthalpy of formation: -287.88 kcal/mol + -delta_H -12.4683 kJ/mol # Calculated enthalpy of reaction PrAcetate+2 +# Enthalpy of formation: -287.88 kcal/mol -analytic -8.5624e+0 9.3878e-4 -5.7551e+2 2.2087e+0 2.4126e+5 # -Range: 0-300 Pr+3 + HCO3- = PrCO3+ + H+ -llnl_gamma 4 log_k -2.7722 - -delta_H 92.458 kJ/mol # Calculated enthalpy of reaction PrCO3+ -# Enthalpy of formation: -311.6 kcal/mol + -delta_H 92.458 kJ/mol # Calculated enthalpy of reaction PrCO3+ +# Enthalpy of formation: -311.6 kcal/mol -analytic 2.2079e+2 5.2156e-2 -6.5821e+3 -8.7701e+1 -1.0277e+2 # -Range: 0-300 Pr+3 + Cl- = PrCl+2 -llnl_gamma 4.5 log_k 0.3086 - -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction PrCl+2 -# Enthalpy of formation: -205.3 kcal/mol + -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction PrCl+2 +# Enthalpy of formation: -205.3 kcal/mol -analytic 7.5152e+1 3.7446e-2 -1.6661e+3 -3.249e+1 -2.602e+1 # -Range: 0-300 2 Cl- + Pr+3 = PrCl2+ -llnl_gamma 4 log_k 0.0308 - -delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction PrCl2+ -# Enthalpy of formation: -243.8 kcal/mol + -delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction PrCl2+ +# Enthalpy of formation: -243.8 kcal/mol -analytic 2.2848e+2 8.125e-2 -6.0401e+3 -9.3909e+1 -9.4318e+1 # -Range: 0-300 3 Cl- + Pr+3 = PrCl3 -llnl_gamma 3 log_k -0.3203 - -delta_H 14.2214 kJ/mol # Calculated enthalpy of reaction PrCl3 -# Enthalpy of formation: -285.2 kcal/mol + -delta_H 14.2214 kJ/mol # Calculated enthalpy of reaction PrCl3 +# Enthalpy of formation: -285.2 kcal/mol -analytic 4.5016e+2 1.3095e-1 -1.2588e+4 -1.8075e+2 -1.9656e+2 # -Range: 0-300 4 Cl- + Pr+3 = PrCl4- -llnl_gamma 4 log_k -0.7447 - -delta_H -4.05011 kJ/mol # Calculated enthalpy of reaction PrCl4- -# Enthalpy of formation: -329.5 kcal/mol + -delta_H -4.05011 kJ/mol # Calculated enthalpy of reaction PrCl4- +# Enthalpy of formation: -329.5 kcal/mol -analytic 5.4245e+2 1.3647e-1 -1.5564e+4 -2.1485e+2 -2.4302e+2 # -Range: 0-300 Pr+3 + F- = PrF+2 -llnl_gamma 4.5 log_k 4.2221 - -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction PrF+2 -# Enthalpy of formation: -243.4 kcal/mol + -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction PrF+2 +# Enthalpy of formation: -243.4 kcal/mol -analytic 9.5146e+1 4.1115e-2 -2.5463e+3 -3.8236e+1 -3.976e+1 # -Range: 0-300 2 F- + Pr+3 = PrF2+ -llnl_gamma 4 log_k 7.3447 - -delta_H 14.644 kJ/mol # Calculated enthalpy of reaction PrF2+ -# Enthalpy of formation: -325.6 kcal/mol + -delta_H 14.644 kJ/mol # Calculated enthalpy of reaction PrF2+ +# Enthalpy of formation: -325.6 kcal/mol -analytic 2.4997e+2 8.5251e-2 -6.1908e+3 -9.9912e+1 -9.6675e+1 # -Range: 0-300 3 F- + Pr+3 = PrF3 -llnl_gamma 3 log_k 9.661 - -delta_H -6.4852 kJ/mol # Calculated enthalpy of reaction PrF3 -# Enthalpy of formation: -410.8 kcal/mol + -delta_H -6.4852 kJ/mol # Calculated enthalpy of reaction PrF3 +# Enthalpy of formation: -410.8 kcal/mol -analytic 4.7885e+2 1.3764e-1 -1.208e+4 -1.898e+2 -1.8864e+2 # -Range: 0-300 4 F- + Pr+3 = PrF4- -llnl_gamma 4 log_k 11.5375 - -delta_H -47.2792 kJ/mol # Calculated enthalpy of reaction PrF4- -# Enthalpy of formation: -500.7 kcal/mol + -delta_H -47.2792 kJ/mol # Calculated enthalpy of reaction PrF4- +# Enthalpy of formation: -500.7 kcal/mol -analytic 5.5774e+2 1.4067e-1 -1.3523e+4 -2.1933e+2 -2.1118e+2 # -Range: 0-300 Pr+3 + HPO4-2 + H+ = PrH2PO4+2 -llnl_gamma 4.5 log_k 9.595 - -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction PrH2PO4+2 -# Enthalpy of formation: -481.5 kcal/mol + -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction PrH2PO4+2 +# Enthalpy of formation: -481.5 kcal/mol -analytic 1.0501e+2 6.3059e-2 3.8161e+2 -4.6656e+1 5.9234e+0 # -Range: 0-300 Pr+3 + HCO3- = PrHCO3+2 -llnl_gamma 4.5 log_k 1.919 - -delta_H -12.9788 kJ/mol # Calculated enthalpy of reaction PrHCO3+2 -# Enthalpy of formation: -336.8 kcal/mol + -delta_H -12.9788 kJ/mol # Calculated enthalpy of reaction PrHCO3+2 +# Enthalpy of formation: -336.8 kcal/mol -analytic 2.201e+1 2.8541e-2 1.4574e+3 -1.3522e+1 2.2734e+1 # -Range: 0-300 Pr+3 + HPO4-2 = PrHPO4+ -llnl_gamma 4 log_k 5.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction PrHPO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PrHPO4+ +# Enthalpy of formation: -0 kcal/mol Pr+3 + NO3- = PrNO3+2 -llnl_gamma 4.5 log_k 0.6546 - -delta_H -27.9115 kJ/mol # Calculated enthalpy of reaction PrNO3+2 -# Enthalpy of formation: -224.9 kcal/mol + -delta_H -27.9115 kJ/mol # Calculated enthalpy of reaction PrNO3+2 +# Enthalpy of formation: -224.9 kcal/mol -analytic 1.4297e+1 2.5214e-2 2.1756e+3 -1.149e+1 3.3943e+1 # -Range: 0-300 Pr+3 + H2O = PrO+ + 2 H+ -llnl_gamma 4 log_k -17.29 - -delta_H 117.642 kJ/mol # Calculated enthalpy of reaction PrO+ -# Enthalpy of formation: -209 kcal/mol + -delta_H 117.642 kJ/mol # Calculated enthalpy of reaction PrO+ +# Enthalpy of formation: -209 kcal/mol -analytic 1.7927e+2 2.9467e-2 -1.3815e+4 -6.4259e+1 -2.1562e+2 # -Range: 0-300 2 H2O + Pr+3 = PrO2- + 4 H+ -llnl_gamma 4 log_k -37.5852 - -delta_H 301.39 kJ/mol # Calculated enthalpy of reaction PrO2- -# Enthalpy of formation: -233.4 kcal/mol + -delta_H 301.39 kJ/mol # Calculated enthalpy of reaction PrO2- +# Enthalpy of formation: -233.4 kcal/mol -analytic -4.448e+1 -1.6327e-2 -7.9031e+3 1.9348e+1 -8.544e+5 # -Range: 0-300 2 H2O + Pr+3 = PrO2H + 3 H+ -llnl_gamma 3 log_k -26.5901 - -delta_H 231.517 kJ/mol # Calculated enthalpy of reaction PrO2H -# Enthalpy of formation: -250.1 kcal/mol + -delta_H 231.517 kJ/mol # Calculated enthalpy of reaction PrO2H +# Enthalpy of formation: -250.1 kcal/mol -analytic 3.393e+2 4.4894e-2 -2.3769e+4 -1.2106e+2 -3.7099e+2 # -Range: 0-300 Pr+3 + H2O = PrOH+2 + H+ -llnl_gamma 4.5 log_k -8.274 - -delta_H 81.2407 kJ/mol # Calculated enthalpy of reaction PrOH+2 -# Enthalpy of formation: -217.7 kcal/mol + -delta_H 81.2407 kJ/mol # Calculated enthalpy of reaction PrOH+2 +# Enthalpy of formation: -217.7 kcal/mol -analytic 5.6599e+1 1.1073e-2 -5.9197e+3 -1.9525e+1 -9.2388e+1 # -Range: 0-300 Pr+3 + HPO4-2 = PrPO4 + H+ -llnl_gamma 3 log_k -0.7218 - -delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4 +# Enthalpy of formation: -0 kcal/mol SO4-2 + Pr+3 = PrSO4+ -llnl_gamma 4 log_k -3.687 - -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction PrSO4+ -# Enthalpy of formation: -381.5 kcal/mol + -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction PrSO4+ +# Enthalpy of formation: -381.5 kcal/mol -analytic 2.9156e+2 8.4671e-2 -1.0638e+4 -1.1509e+2 -1.6608e+2 # -Range: 0-300 2 HPO4-2 + Pu+4 = Pu(HPO4)2 -llnl_gamma 3 log_k 23.8483 - -delta_H 25.9279 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2 -# Enthalpy of formation: -3094.13 kJ/mol + -delta_H 25.9279 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2 +# Enthalpy of formation: -3094.13 kJ/mol -analytic 9.2387e+2 3.2577e-1 -2.0881e+4 -3.7466e+2 -3.5492e+2 # -Range: 0-200 3 HPO4-2 + Pu+4 = Pu(HPO4)3-2 -llnl_gamma 4 log_k 33.4599 - -delta_H -6.49412 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)3-2 -# Enthalpy of formation: -4418.63 kJ/mol + -delta_H -6.49412 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)3-2 +# Enthalpy of formation: -4418.63 kJ/mol -analytic 6.4515e+2 2.3011e-1 -1.2752e+4 -2.5761e+2 -1.9917e+2 # -Range: 0-300 4 HPO4-2 + Pu+4 = Pu(HPO4)4-4 -llnl_gamma 4 log_k 43.2467 - -delta_H -77.4832 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)4-4 -# Enthalpy of formation: -5781.7 kJ/mol + -delta_H -77.4832 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)4-4 +# Enthalpy of formation: -5781.7 kJ/mol -analytic 8.5301e+2 3.073e-1 -1.3644e+4 -3.4573e+2 -2.1316e+2 # -Range: 0-300 2 H2O + Pu+4 = Pu(OH)2+2 + 2 H+ -llnl_gamma 4.5 log_k -2.3235 - -delta_H 74.3477 kJ/mol # Calculated enthalpy of reaction Pu(OH)2+2 -# Enthalpy of formation: -1033.22 kJ/mol + -delta_H 74.3477 kJ/mol # Calculated enthalpy of reaction Pu(OH)2+2 +# Enthalpy of formation: -1033.22 kJ/mol -analytic 7.5979e+1 6.8394e-3 -6.371e+3 -2.3833e+1 -9.9435e+1 # -Range: 0-300 3 H2O + Pu+4 = Pu(OH)3+ + 3 H+ -llnl_gamma 4 log_k -5.281 - -delta_H 96.578 kJ/mol # Calculated enthalpy of reaction Pu(OH)3+ -# Enthalpy of formation: -1296.83 kJ/mol + -delta_H 96.578 kJ/mol # Calculated enthalpy of reaction Pu(OH)3+ +# Enthalpy of formation: -1296.83 kJ/mol -analytic 1.0874e+2 1.4199e-2 -8.4954e+3 -3.6278e+1 -1.3259e+2 # -Range: 0-300 4 H2O + Pu+4 = Pu(OH)4 + 4 H+ -llnl_gamma 3 log_k -9.5174 - -delta_H 109.113 kJ/mol # Calculated enthalpy of reaction Pu(OH)4 -# Enthalpy of formation: -1570.13 kJ/mol + -delta_H 109.113 kJ/mol # Calculated enthalpy of reaction Pu(OH)4 +# Enthalpy of formation: -1570.13 kJ/mol -analytic 2.7913e+2 1.0252e-1 -1.1289e+4 -1.1369e+2 -1.9181e+2 # -Range: 0-200 2 SO4-2 + Pu+4 = Pu(SO4)2 -llnl_gamma 3 log_k 10.2456 - -delta_H 41.0122 kJ/mol # Calculated enthalpy of reaction Pu(SO4)2 -# Enthalpy of formation: -2314.08 kJ/mol + -delta_H 41.0122 kJ/mol # Calculated enthalpy of reaction Pu(SO4)2 +# Enthalpy of formation: -2314.08 kJ/mol -analytic 5.3705e+2 1.9308e-1 -1.3213e+4 -2.1824e+2 -2.2457e+2 # -Range: 0-200 2 SO4-2 + Pu+3 = Pu(SO4)2- -llnl_gamma 4 log_k 6.32 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pu(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pu(SO4)2- +# Enthalpy of formation: -0 kcal/mol Pu+4 + F- = PuF+3 -llnl_gamma 5 log_k 8.46 - -delta_H 0 # Not possible to calculate enthalpy of reaction PuF+3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PuF+3 +# Enthalpy of formation: -0 kcal/mol 2 F- + Pu+4 = PuF2+2 -llnl_gamma 4.5 log_k 15.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction PuF2+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PuF2+2 +# Enthalpy of formation: -0 kcal/mol 3 F- + Pu+4 = PuF3+ -llnl_gamma 4 log_k 5.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction PuF3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PuF3+ +# Enthalpy of formation: -0 kcal/mol 4 F- + Pu+4 = PuF4 -llnl_gamma 3 log_k 4.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction PuF4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PuF4 +# Enthalpy of formation: -0 kcal/mol Pu+3 + HPO4-2 + H+ = PuH2PO4+2 -llnl_gamma 4.5 log_k 9.6817 - -delta_H 28.597 kJ/mol # Calculated enthalpy of reaction PuH2PO4+2 -# Enthalpy of formation: -1855.04 kJ/mol + -delta_H 28.597 kJ/mol # Calculated enthalpy of reaction PuH2PO4+2 +# Enthalpy of formation: -1855.04 kJ/mol -analytic 2.1595e+2 6.4502e-2 -6.4723e+3 -8.2341e+1 -1.0106e+2 # -Range: 0-300 Pu+4 + HPO4-2 = PuHPO4+2 -llnl_gamma 4.5 log_k 13.0103 - -delta_H 40.306 kJ/mol # Calculated enthalpy of reaction PuHPO4+2 -# Enthalpy of formation: -1787.67 kJ/mol + -delta_H 40.306 kJ/mol # Calculated enthalpy of reaction PuHPO4+2 +# Enthalpy of formation: -1787.67 kJ/mol -analytic 2.2662e+2 7.1073e-2 -6.9134e+3 -8.5504e+1 -1.0794e+2 # -Range: 0-300 2 HCO3- + PuO2+2 = PuO2(CO3)2-2 + 2 H+ -llnl_gamma 4 log_k -5.7428 - -delta_H 52.3345 kJ/mol # Calculated enthalpy of reaction PuO2(CO3)2-2 -# Enthalpy of formation: -2149.11 kJ/mol + -delta_H 52.3345 kJ/mol # Calculated enthalpy of reaction PuO2(CO3)2-2 +# Enthalpy of formation: -2149.11 kJ/mol -analytic 2.6589e+2 7.6132e-2 -9.7187e+3 -1.0577e+2 -1.5173e+2 # -Range: 0-300 PuO2+2 + Cl- = PuO2Cl+ -llnl_gamma 4 log_k -0.2084 - -delta_H 11.6127 kJ/mol # Calculated enthalpy of reaction PuO2Cl+ -# Enthalpy of formation: -977.045 kJ/mol + -delta_H 11.6127 kJ/mol # Calculated enthalpy of reaction PuO2Cl+ +# Enthalpy of formation: -977.045 kJ/mol -analytic 9.8385e+1 3.8617e-2 -2.521e+3 -4.1075e+1 -3.9367e+1 # -Range: 0-300 PuO2+2 + F- = PuO2F+ -llnl_gamma 4 log_k 5.6674 - -delta_H -5.2094 kJ/mol # Calculated enthalpy of reaction PuO2F+ -# Enthalpy of formation: -1162.13 kJ/mol + -delta_H -5.2094 kJ/mol # Calculated enthalpy of reaction PuO2F+ +# Enthalpy of formation: -1162.13 kJ/mol -analytic 1.1412e+2 4.1224e-2 -2.0503e+3 -4.6009e+1 -3.2027e+1 # -Range: 0-300 2 F- + PuO2+2 = PuO2F2 -llnl_gamma 3 log_k 10.9669 - -delta_H -15.4738 kJ/mol # Calculated enthalpy of reaction PuO2F2 -# Enthalpy of formation: -1507.75 kJ/mol + -delta_H -15.4738 kJ/mol # Calculated enthalpy of reaction PuO2F2 +# Enthalpy of formation: -1507.75 kJ/mol -analytic 2.5502e+2 9.1597e-2 -4.4557e+3 -1.0362e+2 -7.5752e+1 # -Range: 0-200 3 F- + PuO2+2 = PuO2F3- -llnl_gamma 4 log_k 15.916 - -delta_H -29.4032 kJ/mol # Calculated enthalpy of reaction PuO2F3- -# Enthalpy of formation: -1857.02 kJ/mol + -delta_H -29.4032 kJ/mol # Calculated enthalpy of reaction PuO2F3- +# Enthalpy of formation: -1857.02 kJ/mol -analytic 3.6102e+2 8.6364e-2 -8.7129e+3 -1.3805e+2 -1.3606e+2 # -Range: 0-300 4 F- + PuO2+2 = PuO2F4-2 -llnl_gamma 4 log_k 18.7628 - -delta_H -39.9786 kJ/mol # Calculated enthalpy of reaction PuO2F4-2 -# Enthalpy of formation: -2202.95 kJ/mol + -delta_H -39.9786 kJ/mol # Calculated enthalpy of reaction PuO2F4-2 +# Enthalpy of formation: -2202.95 kJ/mol -analytic 4.6913e+2 1.3649e-1 -9.8336e+3 -1.851e+2 -1.5358e+2 # -Range: 0-300 PuO2+2 + HPO4-2 + H+ = PuO2H2PO4+ -llnl_gamma 4 log_k 11.2059 - -delta_H -6.63904 kJ/mol # Calculated enthalpy of reaction PuO2H2PO4+ -# Enthalpy of formation: -2120.3 kJ/mol + -delta_H -6.63904 kJ/mol # Calculated enthalpy of reaction PuO2H2PO4+ +# Enthalpy of formation: -2120.3 kJ/mol -analytic 2.1053e+2 6.8671e-2 -4.339e+3 -8.293e+1 -6.7768e+1 # -Range: 0-300 PuO2+ + H2O = PuO2OH + H+ -llnl_gamma 3 log_k -9.6674 - -delta_H 69.1763 kJ/mol # Calculated enthalpy of reaction PuO2OH -# Enthalpy of formation: -1130.85 kJ/mol + -delta_H 69.1763 kJ/mol # Calculated enthalpy of reaction PuO2OH +# Enthalpy of formation: -1130.85 kJ/mol -analytic 7.108e+1 2.6141e-2 -5.0337e+3 -2.8956e+1 -8.5504e+1 # -Range: 0-200 PuO2+2 + H2O = PuO2OH+ + H+ -llnl_gamma 4 log_k -5.6379 - -delta_H 45.2823 kJ/mol # Calculated enthalpy of reaction PuO2OH+ -# Enthalpy of formation: -1062.13 kJ/mol + -delta_H 45.2823 kJ/mol # Calculated enthalpy of reaction PuO2OH+ +# Enthalpy of formation: -1062.13 kJ/mol -analytic -3.9012e+0 1.1645e-3 -1.1299e+3 1.3419e+0 -1.4364e+5 # -Range: 0-300 SO4-2 + PuO2+2 = PuO2SO4 -llnl_gamma 3 log_k 3.2658 - -delta_H 20.0746 kJ/mol # Calculated enthalpy of reaction PuO2SO4 -# Enthalpy of formation: -1711.11 kJ/mol + -delta_H 20.0746 kJ/mol # Calculated enthalpy of reaction PuO2SO4 +# Enthalpy of formation: -1711.11 kJ/mol -analytic 2.0363e+2 7.3903e-2 -5.194e+3 -8.2833e+1 -8.8273e+1 # -Range: 0-200 Pu+3 + H2O = PuOH+2 + H+ -llnl_gamma 4.5 log_k -7.968 - -delta_H 53.5143 kJ/mol # Calculated enthalpy of reaction PuOH+2 -# Enthalpy of formation: -823.876 kJ/mol + -delta_H 53.5143 kJ/mol # Calculated enthalpy of reaction PuOH+2 +# Enthalpy of formation: -823.876 kJ/mol -analytic 3.0065e+0 3.0278e-3 -1.9675e+3 -1.61e+0 -1.1524e+5 # -Range: 0-300 Pu+4 + H2O = PuOH+3 + H+ -llnl_gamma 5 log_k -0.5048 - -delta_H 48.1823 kJ/mol # Calculated enthalpy of reaction PuOH+3 -# Enthalpy of formation: -773.549 kJ/mol + -delta_H 48.1823 kJ/mol # Calculated enthalpy of reaction PuOH+3 +# Enthalpy of formation: -773.549 kJ/mol -analytic 4.1056e+1 1.1119e-3 -3.9252e+3 -1.1609e+1 -6.126e+1 # -Range: 0-300 SO4-2 + Pu+3 = PuSO4+ -llnl_gamma 4 log_k 3.4935 - -delta_H 14.6006 kJ/mol # Calculated enthalpy of reaction PuSO4+ -# Enthalpy of formation: -1486.55 kJ/mol + -delta_H 14.6006 kJ/mol # Calculated enthalpy of reaction PuSO4+ +# Enthalpy of formation: -1486.55 kJ/mol -analytic 1.9194e+2 7.7154e-2 -4.2751e+3 -7.9646e+1 -6.6765e+1 # -Range: 0-300 SO4-2 + Pu+4 = PuSO4+2 -llnl_gamma 4.5 log_k 5.771 - -delta_H 12.3336 kJ/mol # Calculated enthalpy of reaction PuSO4+2 -# Enthalpy of formation: -1433.16 kJ/mol + -delta_H 12.3336 kJ/mol # Calculated enthalpy of reaction PuSO4+2 +# Enthalpy of formation: -1433.16 kJ/mol -analytic 1.9418e+2 7.5477e-2 -4.2767e+3 -7.9425e+1 -6.6792e+1 # -Range: 0-300 2 HAcetate + Ra+2 = Ra(Acetate)2 + 2 H+ -llnl_gamma 3 log_k -7.9018 - -delta_H 21.0874 kJ/mol # Calculated enthalpy of reaction Ra(Acetate)2 -# Enthalpy of formation: -353.26 kcal/mol + -delta_H 21.0874 kJ/mol # Calculated enthalpy of reaction Ra(Acetate)2 +# Enthalpy of formation: -353.26 kcal/mol -analytic 2.2767e+1 3.1254e-3 -6.4558e+3 -7.2253e+0 7.0689e+5 # -Range: 0-300 Ra+2 + HAcetate = RaAcetate+ + H+ -llnl_gamma 4 log_k -3.709 - -delta_H 11.7989 kJ/mol # Calculated enthalpy of reaction RaAcetate+ -# Enthalpy of formation: -239.38 kcal/mol + -delta_H 11.7989 kJ/mol # Calculated enthalpy of reaction RaAcetate+ +# Enthalpy of formation: -239.38 kcal/mol -analytic -1.8268e+1 2.9956e-3 1.9313e+1 5.2767e+0 4.9771e+4 # -Range: 0-300 2 HAcetate + Rb+ = Rb(Acetate)2- + 2 H+ -llnl_gamma 4 log_k -9.7636 - -delta_H -1.12968 kJ/mol # Calculated enthalpy of reaction Rb(Acetate)2- -# Enthalpy of formation: -292.49 kcal/mol + -delta_H -1.12968 kJ/mol # Calculated enthalpy of reaction Rb(Acetate)2- +# Enthalpy of formation: -292.49 kcal/mol -analytic -1.9198e+2 -4.2101e-2 5.5792e+3 7.1152e+1 8.7114e+1 # -Range: 0-300 Rb+ + Br- = RbBr -llnl_gamma 3 log_k -1.2168 - -delta_H 13.9327 kJ/mol # Calculated enthalpy of reaction RbBr -# Enthalpy of formation: -85.73 kcal/mol + -delta_H 13.9327 kJ/mol # Calculated enthalpy of reaction RbBr +# Enthalpy of formation: -85.73 kcal/mol -analytic 1.2054e+2 3.3825e-2 -3.95e+3 -4.792e+1 -6.1671e+1 # -Range: 0-300 Rb+ + HAcetate = RbAcetate + H+ -llnl_gamma 3 log_k -4.7279 - -delta_H 4.89528 kJ/mol # Calculated enthalpy of reaction RbAcetate -# Enthalpy of formation: -174.95 kcal/mol + -delta_H 4.89528 kJ/mol # Calculated enthalpy of reaction RbAcetate +# Enthalpy of formation: -174.95 kcal/mol -analytic 1.5661e+1 -2.423e-3 -2.528e+3 -5.4433e+0 2.0344e+5 # -Range: 0-300 Rb+ + Cl- = RbCl -llnl_gamma 3 log_k -0.9595 - -delta_H 13.1922 kJ/mol # Calculated enthalpy of reaction RbCl -# Enthalpy of formation: -96.8 kcal/mol + -delta_H 13.1922 kJ/mol # Calculated enthalpy of reaction RbCl +# Enthalpy of formation: -96.8 kcal/mol -analytic 1.2689e+2 3.5557e-2 -4.0822e+3 -5.0412e+1 -6.3736e+1 # -Range: 0-300 Rb+ + F- = RbF -llnl_gamma 3 log_k 0.9602 - -delta_H 1.92464 kJ/mol # Calculated enthalpy of reaction RbF -# Enthalpy of formation: -139.71 kcal/mol + -delta_H 1.92464 kJ/mol # Calculated enthalpy of reaction RbF +# Enthalpy of formation: -139.71 kcal/mol -analytic 1.3893e+2 3.8188e-2 -3.8677e+3 -5.5109e+1 -6.0393e+1 # -Range: 0-300 Rb+ + I- = RbI -llnl_gamma 3 log_k -0.8136 - -delta_H 7.1128 kJ/mol # Calculated enthalpy of reaction RbI -# Enthalpy of formation: -71.92 kcal/mol + -delta_H 7.1128 kJ/mol # Calculated enthalpy of reaction RbI +# Enthalpy of formation: -71.92 kcal/mol -analytic 1.1486e+2 3.3121e-2 -3.4217e+3 -4.6096e+1 -5.3426e+1 # -Range: 0-300 2 Cl- + Ru+3 = Ru(Cl)2+ -llnl_gamma 4 log_k 3.7527 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)2+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)2+ +# Enthalpy of formation: -0 kcal/mol 3 Cl- + Ru+3 = Ru(Cl)3 -llnl_gamma 3 log_k 4.2976 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)3 +# Enthalpy of formation: -0 kcal/mol 2 H2O + Ru+3 = Ru(OH)2+ + 2 H+ -llnl_gamma 4 log_k -3.5148 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+ +# Enthalpy of formation: -0 kcal/mol Ru(OH)2+2 + Cl- = Ru(OH)2Cl+ -llnl_gamma 4 log_k 1.3858 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl+ +# Enthalpy of formation: -0 kcal/mol 2 Cl- + Ru(OH)2+2 = Ru(OH)2Cl2 -llnl_gamma 3 log_k 1.8081 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl2 +# Enthalpy of formation: -0 kcal/mol 3 Cl- + Ru(OH)2+2 = Ru(OH)2Cl3- -llnl_gamma 4 log_k 1.6172 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl3- +# Enthalpy of formation: -0 kcal/mol 4 Cl- + Ru(OH)2+2 = Ru(OH)2Cl4-2 -llnl_gamma 4 log_k 2.7052 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl4-2 +# Enthalpy of formation: -0 kcal/mol SO4-2 + Ru(OH)2+2 = Ru(OH)2SO4 -llnl_gamma 3 log_k 1.7941 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2SO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2SO4 +# Enthalpy of formation: -0 kcal/mol #3.0000 H2O + 1.0000 Ru++ + 0.5000 O2 = Ru(OH)4 +2.0000 H+ # Ru(OH)2++ +1.0000 H2O +0.5000 O2 = 4.0000 H+ + 1.0000 RuO4-- log_k -25.2470 @@ -7367,99 +7367,99 @@ SO4-2 + Ru(OH)2+2 = Ru(OH)2SO4 2 H2O + Ru(OH)2+2 = Ru(OH)4 + 2 H+ -llnl_gamma 3 # log_k +18.0322 - log_k -7.0538 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)4 -# Enthalpy of formation: -0 kcal/mol + log_k -7.0538 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)4 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Ru+3 = Ru(SO4)2- -llnl_gamma 4 log_k 3.0627 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(SO4)2- +# Enthalpy of formation: -0 kcal/mol 4 Ru(OH)2+2 + 4 H2O = Ru4(OH)12+4 + 4 H+ -llnl_gamma 5.5 log_k 7.196 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru4(OH)12+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru4(OH)12+4 +# Enthalpy of formation: -0 kcal/mol Ru+2 + Cl- = RuCl+ -llnl_gamma 4 log_k -0.4887 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+ +# Enthalpy of formation: -0 kcal/mol Ru+3 + Cl- = RuCl+2 -llnl_gamma 4.5 log_k 2.1742 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+2 +# Enthalpy of formation: -0 kcal/mol 4 Cl- + Ru+3 = RuCl4- -llnl_gamma 4 log_k 4.1418 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl4- +# Enthalpy of formation: -0 kcal/mol 5 Cl- + Ru+3 = RuCl5-2 -llnl_gamma 4 log_k 3.8457 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl5-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl5-2 +# Enthalpy of formation: -0 kcal/mol 6 Cl- + Ru+3 = RuCl6-3 -llnl_gamma 4 log_k 3.4446 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl6-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl6-3 +# Enthalpy of formation: -0 kcal/mol Ru+3 + H2O = RuOH+2 + H+ -llnl_gamma 4.5 log_k -2.2392 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuOH+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction RuOH+2 +# Enthalpy of formation: -0 kcal/mol SO4-2 + Ru+2 = RuSO4 -llnl_gamma 3 log_k 2.3547 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4 +# Enthalpy of formation: -0 kcal/mol SO4-2 + Ru+3 = RuSO4+ -llnl_gamma 4 log_k 1.9518 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4+ +# Enthalpy of formation: -0 kcal/mol HS- = S-2 + H+ -llnl_gamma 5 log_k -12.9351 - -delta_H 49.0364 kJ/mol # Calculated enthalpy of reaction S-2 -# Enthalpy of formation: 32.928 kJ/mol + -delta_H 49.0364 kJ/mol # Calculated enthalpy of reaction S-2 +# Enthalpy of formation: 32.928 kJ/mol -analytic 9.7756e+1 3.2913e-2 -5.0784e+3 -4.1812e+1 -7.9273e+1 # -Range: 0-300 2 H+ + 2 SO3-2 = S2O5-2 + H2O -llnl_gamma 4 log_k 9.5934 - -delta_H 0 # Not possible to calculate enthalpy of reaction S2O5-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O5-2 +# Enthalpy of formation: -0 kcal/mol -analytic 0.12262E+3 0.62883E-1 -0.18005E+4 -0.50798E+2 -0.28132E+2 # -Range: 0-300 2 H+ + SO3-2 = SO2 + H2O -llnl_gamma 3 log_k 9.0656 - -delta_H 26.7316 kJ/mol # Calculated enthalpy of reaction SO2 -# Enthalpy of formation: -77.194 kcal/mol + -delta_H 26.7316 kJ/mol # Calculated enthalpy of reaction SO2 +# Enthalpy of formation: -77.194 kcal/mol -analytic 9.4048e+1 6.2127e-2 -1.1072e+3 -4.031e+1 -1.7305e+1 # -Range: 0-300 Sb(OH)3 + H+ = Sb(OH)2+ + H2O -llnl_gamma 4 log_k 1.49 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2+ +# Enthalpy of formation: -0 kcal/mol -analytic -4.9192e+0 -1.6439e-4 1.4777e+3 6.0724e-1 2.3059e+1 # -Range: 0-300 @@ -7467,8 +7467,8 @@ Sb(OH)3 + H+ = Sb(OH)2+ + H2O Sb(OH)3 + H+ + F- = Sb(OH)2F + H2O -llnl_gamma 3 log_k 7.17 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2F -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2F +# Enthalpy of formation: -0 kcal/mol -analytic -1.6961e+2 5.7364e-2 2.7207e+4 3.7969e+1 -2.2834e+6 # -Range: 0-300 @@ -7476,8 +7476,8 @@ Sb(OH)3 + H+ + F- = Sb(OH)2F + H2O Sb(OH)3 + H2O = Sb(OH)4- + H+ -llnl_gamma 4 log_k -11.92 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)4- +# Enthalpy of formation: -0 kcal/mol -analytic 4.9839e+1 -6.7112e-3 -4.8976e+3 -1.7138e+1 -8.3725e+4 # -Range: 0-300 @@ -7485,8 +7485,8 @@ Sb(OH)3 + H2O = Sb(OH)4- + H+ 4 HS- + 2 Sb(OH)3 + 2 H+ = Sb2S4-2 + 6 H2O -llnl_gamma 4 log_k 39.11 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sb2S4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb2S4-2 +# Enthalpy of formation: -0 kcal/mol -analytic 1.7631e+2 8.3686e-2 9.7091e+3 -7.8605e+1 1.5145e+2 # -Range: 0-300 @@ -7494,295 +7494,295 @@ Sb(OH)3 + H2O = Sb(OH)4- + H+ 4 Cl- + 3 H+ + Sb(OH)3 = SbCl4- + 3 H2O -llnl_gamma 4 log_k 3.072 - -delta_H 0 # Not possible to calculate enthalpy of reaction SbCl4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SbCl4- +# Enthalpy of formation: -0 kcal/mol 2 HAcetate + Sc+3 = Sc(Acetate)2+ + 2 H+ -llnl_gamma 4 log_k -3.7237 - -delta_H -43.1789 kJ/mol # Calculated enthalpy of reaction Sc(Acetate)2+ -# Enthalpy of formation: -389.32 kcal/mol + -delta_H -43.1789 kJ/mol # Calculated enthalpy of reaction Sc(Acetate)2+ +# Enthalpy of formation: -389.32 kcal/mol -analytic -4.1862e+1 -3.9443e-5 2.1444e+2 1.2616e+1 5.5442e+5 # -Range: 0-300 3 HAcetate + Sc+3 = Sc(Acetate)3 + 3 H+ -llnl_gamma 3 log_k -6.6777 - -delta_H -70.0402 kJ/mol # Calculated enthalpy of reaction Sc(Acetate)3 -# Enthalpy of formation: -511.84 kcal/mol + -delta_H -70.0402 kJ/mol # Calculated enthalpy of reaction Sc(Acetate)3 +# Enthalpy of formation: -511.84 kcal/mol -analytic -5.2525e+1 1.6181e-3 7.5022e+2 1.3988e+1 7.354e+5 # -Range: 0-300 Sc+3 + HAcetate = ScAcetate+2 + H+ -llnl_gamma 4.5 log_k -1.4294 - -delta_H -21.7568 kJ/mol # Calculated enthalpy of reaction ScAcetate+2 -# Enthalpy of formation: -268.1 kcal/mol + -delta_H -21.7568 kJ/mol # Calculated enthalpy of reaction ScAcetate+2 +# Enthalpy of formation: -268.1 kcal/mol -analytic -2.34e+1 1.3144e-4 1.1125e+2 7.3527e+0 3.0025e+5 # -Range: 0-300 6 F- + 4 H+ + SiO2 = SiF6-2 + 2 H2O -llnl_gamma 4 log_k 26.2749 - -delta_H -70.9565 kJ/mol # Calculated enthalpy of reaction SiF6-2 -# Enthalpy of formation: -571 kcal/mol + -delta_H -70.9565 kJ/mol # Calculated enthalpy of reaction SiF6-2 +# Enthalpy of formation: -571 kcal/mol -analytic 2.3209e+2 1.0685e-1 5.8428e+2 -9.6798e+1 9.0486e+0 # -Range: 0-300 2 HAcetate + Sm+3 = Sm(Acetate)2+ + 2 H+ -llnl_gamma 4 log_k -4.7132 - -delta_H -25.5224 kJ/mol # Calculated enthalpy of reaction Sm(Acetate)2+ -# Enthalpy of formation: -403.5 kcal/mol + -delta_H -25.5224 kJ/mol # Calculated enthalpy of reaction Sm(Acetate)2+ +# Enthalpy of formation: -403.5 kcal/mol -analytic -1.4192e+1 2.1732e-3 -1.0267e+3 2.9516e+0 4.4389e+5 # -Range: 0-300 3 HAcetate + Sm+3 = Sm(Acetate)3 + 3 H+ -llnl_gamma 3 log_k -7.8798 - -delta_H -43.5554 kJ/mol # Calculated enthalpy of reaction Sm(Acetate)3 -# Enthalpy of formation: -523.91 kcal/mol + -delta_H -43.5554 kJ/mol # Calculated enthalpy of reaction Sm(Acetate)3 +# Enthalpy of formation: -523.91 kcal/mol -analytic -2.0765e+1 1.1047e-3 -5.1181e+2 3.4797e+0 5.0618e+5 # -Range: 0-300 2 HCO3- + Sm+3 = Sm(CO3)2- + 2 H+ -llnl_gamma 4 log_k -7.8576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(CO3)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(CO3)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Sm+3 = Sm(HPO4)2- -llnl_gamma 4 log_k 9.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(HPO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(HPO4)2- +# Enthalpy of formation: -0 kcal/mol # Redundant with SmO2- #4.0000 H2O + 1.0000 Sm+++ = Sm(OH)4- +4.0000 H+ # -llnl_gamma 4.0 # log_k -36.8803 -# -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)4- -## Enthalpy of formation: -0 kcal/mol +# -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)4- +## Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Sm+3 = Sm(PO4)2-3 + 2 H+ -llnl_gamma 4 log_k -4.2437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Sm+3 = Sm(SO4)2- -llnl_gamma 4 log_k 5.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(SO4)2- +# Enthalpy of formation: -0 kcal/mol Sm+3 + HAcetate = SmAcetate+2 + H+ -llnl_gamma 4.5 log_k -1.9205 - -delta_H -13.598 kJ/mol # Calculated enthalpy of reaction SmAcetate+2 -# Enthalpy of formation: -284.55 kcal/mol + -delta_H -13.598 kJ/mol # Calculated enthalpy of reaction SmAcetate+2 +# Enthalpy of formation: -284.55 kcal/mol -analytic -1.1734e+1 1.0889e-3 -5.1061e+2 3.3317e+0 2.6395e+5 # -Range: 0-300 Sm+3 + HCO3- = SmCO3+ + H+ -llnl_gamma 4 log_k -2.479 - -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction SmCO3+ -# Enthalpy of formation: -308.8 kcal/mol + -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction SmCO3+ +# Enthalpy of formation: -308.8 kcal/mol -analytic 2.3486e+2 5.3703e-2 -7.0193e+3 -9.2863e+1 -1.096e+2 # -Range: 0-300 Sm+3 + Cl- = SmCl+2 -llnl_gamma 4.5 log_k 0.3086 - -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction SmCl+2 -# Enthalpy of formation: -201.7 kcal/mol + -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction SmCl+2 +# Enthalpy of formation: -201.7 kcal/mol -analytic 9.4972e+1 3.9428e-2 -2.4198e+3 -3.9718e+1 -3.7787e+1 # -Range: 0-300 2 Cl- + Sm+3 = SmCl2+ -llnl_gamma 4 log_k -0.0425 - -delta_H 19.9409 kJ/mol # Calculated enthalpy of reaction SmCl2+ -# Enthalpy of formation: -240.3 kcal/mol + -delta_H 19.9409 kJ/mol # Calculated enthalpy of reaction SmCl2+ +# Enthalpy of formation: -240.3 kcal/mol -analytic 2.5872e+2 8.4154e-2 -7.2061e+3 -1.0493e+2 -1.1252e+2 # -Range: 0-300 3 Cl- + Sm+3 = SmCl3 -llnl_gamma 3 log_k -0.3936 - -delta_H 13.803 kJ/mol # Calculated enthalpy of reaction SmCl3 -# Enthalpy of formation: -281.7 kcal/mol + -delta_H 13.803 kJ/mol # Calculated enthalpy of reaction SmCl3 +# Enthalpy of formation: -281.7 kcal/mol -analytic 4.9535e+2 1.352e-1 -1.4325e+4 -1.972e+2 -2.2367e+2 # -Range: 0-300 4 Cl- + Sm+3 = SmCl4- -llnl_gamma 4 log_k -0.818 - -delta_H -5.30531 kJ/mol # Calculated enthalpy of reaction SmCl4- -# Enthalpy of formation: -326.2 kcal/mol + -delta_H -5.30531 kJ/mol # Calculated enthalpy of reaction SmCl4- +# Enthalpy of formation: -326.2 kcal/mol -analytic 6.0562e+2 1.4212e-1 -1.7982e+4 -2.3782e+2 -2.8077e+2 # -Range: 0-300 Sm+3 + F- = SmF+2 -llnl_gamma 4.5 log_k 4.3687 - -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction SmF+2 -# Enthalpy of formation: -239.9 kcal/mol + -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction SmF+2 +# Enthalpy of formation: -239.9 kcal/mol -analytic 1.1514e+2 4.3117e-2 -3.2853e+3 -4.5499e+1 -5.1297e+1 # -Range: 0-300 2 F- + Sm+3 = SmF2+ -llnl_gamma 4 log_k 7.6379 - -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction SmF2+ -# Enthalpy of formation: -322.2 kcal/mol + -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction SmF2+ +# Enthalpy of formation: -322.2 kcal/mol -analytic 2.803e+2 8.8143e-2 -7.2857e+3 -1.1092e+2 -1.1377e+2 # -Range: 0-300 3 F- + Sm+3 = SmF3 -llnl_gamma 3 log_k 10.0275 - -delta_H -8.5772 kJ/mol # Calculated enthalpy of reaction SmF3 -# Enthalpy of formation: -407.7 kcal/mol + -delta_H -8.5772 kJ/mol # Calculated enthalpy of reaction SmF3 +# Enthalpy of formation: -407.7 kcal/mol -analytic 5.2425e+2 1.4191e-1 -1.3728e+4 -2.0628e+2 -2.1436e+2 # -Range: 0-300 4 F- + Sm+3 = SmF4- -llnl_gamma 4 log_k 11.9773 - -delta_H -49.7896 kJ/mol # Calculated enthalpy of reaction SmF4- -# Enthalpy of formation: -497.7 kcal/mol + -delta_H -49.7896 kJ/mol # Calculated enthalpy of reaction SmF4- +# Enthalpy of formation: -497.7 kcal/mol -analytic 6.2228e+2 1.4659e-1 -1.5887e+4 -2.4275e+2 -2.4809e+2 # -Range: 0-300 Sm+3 + HPO4-2 + H+ = SmH2PO4+2 -llnl_gamma 4.5 log_k 9.4484 - -delta_H -15.8364 kJ/mol # Calculated enthalpy of reaction SmH2PO4+2 -# Enthalpy of formation: -477.8 kcal/mol + -delta_H -15.8364 kJ/mol # Calculated enthalpy of reaction SmH2PO4+2 +# Enthalpy of formation: -477.8 kcal/mol -analytic 1.2451e+2 6.4959e-2 -3.9576e+2 -5.3772e+1 -6.2124e+0 # -Range: 0-300 Sm+3 + HCO3- = SmHCO3+2 -llnl_gamma 4.5 log_k 1.7724 - -delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction SmHCO3+2 -# Enthalpy of formation: -327.9 kcal/mol + -delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction SmHCO3+2 +# Enthalpy of formation: -327.9 kcal/mol -analytic 5.552e+1 3.3265e-2 -7.3142e+2 -2.4727e+1 -1.143e+1 # -Range: 0-300 Sm+3 + HPO4-2 = SmHPO4+ -llnl_gamma 4 log_k 5.6 - -delta_H 0 # Not possible to calculate enthalpy of reaction SmHPO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SmHPO4+ +# Enthalpy of formation: -0 kcal/mol Sm+3 + NO3- = SmNO3+2 -llnl_gamma 4.5 log_k 0.8012 - -delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction SmNO3+2 -# Enthalpy of formation: -221.6 kcal/mol + -delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction SmNO3+2 +# Enthalpy of formation: -221.6 kcal/mol -analytic 3.3782e+1 2.7125e-2 1.5091e+3 -1.8632e+1 2.3537e+1 # -Range: 0-300 Sm+3 + H2O = SmO+ + 2 H+ -llnl_gamma 4 log_k -16.4837 - -delta_H 113.039 kJ/mol # Calculated enthalpy of reaction SmO+ -# Enthalpy of formation: -206.5 kcal/mol + -delta_H 113.039 kJ/mol # Calculated enthalpy of reaction SmO+ +# Enthalpy of formation: -206.5 kcal/mol -analytic 1.8554e+2 3.0198e-2 -1.3791e+4 -6.6588e+1 -2.1526e+2 # -Range: 0-300 2 H2O + Sm+3 = SmO2- + 4 H+ -llnl_gamma 4 log_k -35.0197 - -delta_H 285.909 kJ/mol # Calculated enthalpy of reaction SmO2- -# Enthalpy of formation: -233.5 kcal/mol + -delta_H 285.909 kJ/mol # Calculated enthalpy of reaction SmO2- +# Enthalpy of formation: -233.5 kcal/mol -analytic 1.3508e+1 -8.3384e-3 -1.0325e+4 -1.5506e+0 -6.7392e+5 # -Range: 0-300 2 H2O + Sm+3 = SmO2H + 3 H+ -llnl_gamma 3 log_k -25.9304 - -delta_H 226.497 kJ/mol # Calculated enthalpy of reaction SmO2H -# Enthalpy of formation: -247.7 kcal/mol + -delta_H 226.497 kJ/mol # Calculated enthalpy of reaction SmO2H +# Enthalpy of formation: -247.7 kcal/mol -analytic 3.6882e+2 5.3761e-2 -2.4317e+4 -1.3305e+2 -3.7956e+2 # -Range: 0-300 Sm+3 + H2O = SmOH+2 + H+ -llnl_gamma 4.5 log_k -7.9808 - -delta_H 79.1487 kJ/mol # Calculated enthalpy of reaction SmOH+2 -# Enthalpy of formation: -214.6 kcal/mol + -delta_H 79.1487 kJ/mol # Calculated enthalpy of reaction SmOH+2 +# Enthalpy of formation: -214.6 kcal/mol -analytic 6.3793e+1 1.1977e-2 -6.0852e+3 -2.2198e+1 -9.4972e+1 # -Range: 0-300 Sm+3 + HPO4-2 = SmPO4 + H+ -llnl_gamma 3 log_k -0.2218 - -delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4 +# Enthalpy of formation: -0 kcal/mol Sm+3 + SO4-2 = SmSO4+ -llnl_gamma 4 log_k 3.643 - -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction SmSO4+ -# Enthalpy of formation: -377.8 kcal/mol + -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction SmSO4+ +# Enthalpy of formation: -377.8 kcal/mol -analytic 3.0597e+2 8.6258e-2 -9.0231e+3 -1.2032e+2 -1.4089e+2 # -Range: 0-300 2 H2O + Sn+2 = Sn(OH)2 + 2 H+ -llnl_gamma 3 log_k -7.9102 - -delta_H 42.0534 kJ/mol # Calculated enthalpy of reaction Sn(OH)2 -# Enthalpy of formation: -128.683 kcal/mol + -delta_H 42.0534 kJ/mol # Calculated enthalpy of reaction Sn(OH)2 +# Enthalpy of formation: -128.683 kcal/mol -analytic -3.7979e+1 -1.0893e-2 -1.2048e+3 1.51e+1 -2.0445e+1 # -Range: 0-200 2 H2O + Sn+4 = Sn(OH)2+2 + 2 H+ -llnl_gamma 4.5 log_k -0.1902 - -delta_H -2.02087 kJ/mol # Calculated enthalpy of reaction Sn(OH)2+2 -# Enthalpy of formation: -129.888 kcal/mol + -delta_H -2.02087 kJ/mol # Calculated enthalpy of reaction Sn(OH)2+2 +# Enthalpy of formation: -129.888 kcal/mol -analytic -2.1675e+1 5.9697e-3 3.3953e+3 4.8158e+0 -3.2042e+5 # -Range: 0-300 3 H2O + Sn+4 = Sn(OH)3+ + 3 H+ -llnl_gamma 4 log_k 0.5148 - -delta_H -7.59396 kJ/mol # Calculated enthalpy of reaction Sn(OH)3+ -# Enthalpy of formation: -199.537 kcal/mol + -delta_H -7.59396 kJ/mol # Calculated enthalpy of reaction Sn(OH)3+ +# Enthalpy of formation: -199.537 kcal/mol -analytic -3.3294e+1 8.858e-3 5.3803e+3 7.4994e+0 -4.8389e+5 # -Range: 0-300 3 H2O + Sn+2 = Sn(OH)3- + 3 H+ -llnl_gamma 4 log_k -17.4052 - -delta_H 94.7007 kJ/mol # Calculated enthalpy of reaction Sn(OH)3- -# Enthalpy of formation: -184.417 kcal/mol + -delta_H 94.7007 kJ/mol # Calculated enthalpy of reaction Sn(OH)3- +# Enthalpy of formation: -184.417 kcal/mol -analytic 1.5614e+2 1.9943e-2 -1.07e+4 -5.8031e+1 -1.6701e+2 # -Range: 0-300 4 H2O + Sn+4 = Sn(OH)4 + 4 H+ -llnl_gamma 3 log_k 0.8497 - -delta_H -11.0583 kJ/mol # Calculated enthalpy of reaction Sn(OH)4 -# Enthalpy of formation: -268.682 kcal/mol + -delta_H -11.0583 kJ/mol # Calculated enthalpy of reaction Sn(OH)4 +# Enthalpy of formation: -268.682 kcal/mol -analytic -7.9563e+1 -2.2641e-2 2.6682e+3 3.1614e+1 4.5337e+1 # -Range: 0-200 2 SO4-2 + Sn+4 = Sn(SO4)2 -llnl_gamma 3 log_k -0.8072 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sn(SO4)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Sn(SO4)2 +# Enthalpy of formation: -0 kcal/mol Sn+2 + Cl- = SnCl+ -llnl_gamma 4 log_k 1.05 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl+ +# Enthalpy of formation: -0 kcal/mol -analytic 3.0558e+2 8.2458e-2 -8.9329e+3 -1.2088e+2 -1.3948e+2 # -Range: 0-300 @@ -7790,8 +7790,8 @@ Sn+2 + Cl- = SnCl+ 2 Cl- + Sn+2 = SnCl2 -llnl_gamma 3 log_k 1.71 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl2 +# Enthalpy of formation: -0 kcal/mol -analytic 3.66e+2 1.0753e-1 -1.0006e+4 -1.466e+2 -1.5624e+2 # -Range: 0-300 @@ -7799,8 +7799,8 @@ Sn+2 + Cl- = SnCl+ 3 Cl- + Sn+2 = SnCl3- -llnl_gamma 4 log_k 1.69 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl3- +# Enthalpy of formation: -0 kcal/mol -analytic 3.6019e+2 1.0602e-1 -1.0337e+4 -1.4363e+2 -1.6141e+2 # -Range: 0-300 @@ -7808,8 +7808,8 @@ Sn+2 + Cl- = SnCl+ Sn+2 + F- = SnF+ -llnl_gamma 4 log_k 4.08 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnF+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SnF+ +# Enthalpy of formation: -0 kcal/mol -analytic 3.002e+2 7.5485e-2 -8.4231e+3 -1.1734e+2 -1.3152e+2 # -Range: 0-300 @@ -7817,8 +7817,8 @@ Sn+2 + F- = SnF+ 2 F- + Sn+2 = SnF2 -llnl_gamma 3 log_k 6.68 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnF2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SnF2 +# Enthalpy of formation: -0 kcal/mol -analytic 4.1241e+2 1.0988e-1 -1.1151e+4 -1.6207e+2 -1.7413e+2 # -Range: 0-300 @@ -7826,8 +7826,8 @@ Sn+2 + F- = SnF+ 3 F- + Sn+2 = SnF3- -llnl_gamma 4 log_k 9.46 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnF3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SnF3- +# Enthalpy of formation: -0 kcal/mol -analytic 4.1793e+2 1.0898e-1 -1.1402e+4 -1.6273e+2 -1.7803e+2 # -Range: 0-300 @@ -7835,1892 +7835,1892 @@ Sn+2 + F- = SnF+ Sn+2 + H2O = SnOH+ + H+ -llnl_gamma 4 log_k -3.9851 - -delta_H 21.2045 kJ/mol # Calculated enthalpy of reaction SnOH+ -# Enthalpy of formation: -65.349 kcal/mol + -delta_H 21.2045 kJ/mol # Calculated enthalpy of reaction SnOH+ +# Enthalpy of formation: -65.349 kcal/mol -analytic 7.7253e+1 1.9149e-2 -3.3745e+3 -3.056e+1 -5.2679e+1 # -Range: 0-300 Sn+4 + H2O = SnOH+3 + H+ -llnl_gamma 5 log_k 0.6049 - -delta_H -5.00406 kJ/mol # Calculated enthalpy of reaction SnOH+3 -# Enthalpy of formation: -62.284 kcal/mol + -delta_H -5.00406 kJ/mol # Calculated enthalpy of reaction SnOH+3 +# Enthalpy of formation: -62.284 kcal/mol -analytic -1.1548e+1 2.8878e-3 1.9476e+3 2.6622e+0 -1.6274e+5 # -Range: 0-300 Sn+4 + SO4-2 = SnSO4+2 -llnl_gamma 4.5 log_k -3.1094 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnSO4+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SnSO4+2 +# Enthalpy of formation: -0 kcal/mol 2 HAcetate + Sr+2 = Sr(Acetate)2 + 2 H+ -llnl_gamma 3 log_k -7.8212 - -delta_H 0.54392 kJ/mol # Calculated enthalpy of reaction Sr(Acetate)2 -# Enthalpy of formation: -363.74 kcal/mol + -delta_H 0.54392 kJ/mol # Calculated enthalpy of reaction Sr(Acetate)2 +# Enthalpy of formation: -363.74 kcal/mol -analytic 1.2965e+1 4.7082e-3 -5.2538e+3 -5.2337e+0 7.4721e+5 # -Range: 0-300 Sr+2 + HAcetate = SrAcetate+ + H+ -llnl_gamma 4 log_k -3.6724 - -delta_H 2.3012 kJ/mol # Calculated enthalpy of reaction SrAcetate+ -# Enthalpy of formation: -247.22 kcal/mol + -delta_H 2.3012 kJ/mol # Calculated enthalpy of reaction SrAcetate+ +# Enthalpy of formation: -247.22 kcal/mol -analytic -1.4301e+1 1.2481e-3 -7.569e+2 4.276e+0 1.98e+5 # -Range: 0-300 Sr+2 + HCO3- = SrCO3 + H+ -llnl_gamma 3 log_k -7.4635 - -delta_H 33.2544 kJ/mol # Calculated enthalpy of reaction SrCO3 -# Enthalpy of formation: -288.62 kcal/mol + -delta_H 33.2544 kJ/mol # Calculated enthalpy of reaction SrCO3 +# Enthalpy of formation: -288.62 kcal/mol -analytic 2.2303e+2 5.2582e-2 -8.4861e+3 -8.7975e+1 -1.3248e+2 # -Range: 0-300 Sr+2 + Cl- = SrCl+ -llnl_gamma 4 log_k -0.2485 - -delta_H 7.58559 kJ/mol # Calculated enthalpy of reaction SrCl+ -# Enthalpy of formation: -169.79 kcal/mol + -delta_H 7.58559 kJ/mol # Calculated enthalpy of reaction SrCl+ +# Enthalpy of formation: -169.79 kcal/mol -analytic 9.4568e+1 3.9042e-2 -2.1458e+3 -4.0105e+1 -3.3511e+1 # -Range: 0-300 Sr+2 + F- = SrF+ -llnl_gamma 4 log_k 0.1393 - -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction SrF+ -# Enthalpy of formation: -210.67 kcal/mol + -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction SrF+ +# Enthalpy of formation: -210.67 kcal/mol -analytic 9.0295e+1 3.7609e-2 -1.9012e+3 -3.8379e+1 -2.9693e+1 # -Range: 0-300 Sr+2 + HPO4-2 + H+ = SrH2PO4+ -llnl_gamma 4 log_k 0.73 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrH2PO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SrH2PO4+ +# Enthalpy of formation: -0 kcal/mol Sr+2 + HPO4-2 = SrHPO4 -llnl_gamma 3 log_k 2.06 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrHPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SrHPO4 +# Enthalpy of formation: -0 kcal/mol Sr+2 + NO3- = SrNO3+ -llnl_gamma 4 log_k 0.8 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrNO3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SrNO3+ +# Enthalpy of formation: -0 kcal/mol Sr+2 + H2O = SrOH+ + H+ -llnl_gamma 4 log_k -13.29 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrOH+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SrOH+ +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Sr+2 = SrP2O7-2 + H2O -llnl_gamma 4 log_k 1.6537 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrP2O7-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SrP2O7-2 +# Enthalpy of formation: -0 kcal/mol Sr+2 + SO4-2 = SrSO4 -llnl_gamma 3 log_k 2.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrSO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SrSO4 +# Enthalpy of formation: -0 kcal/mol 2 HAcetate + Tb+3 = Tb(Acetate)2+ + 2 H+ -llnl_gamma 4 log_k -4.9625 - -delta_H -27.9491 kJ/mol # Calculated enthalpy of reaction Tb(Acetate)2+ -# Enthalpy of formation: -405.78 kcal/mol + -delta_H -27.9491 kJ/mol # Calculated enthalpy of reaction Tb(Acetate)2+ +# Enthalpy of formation: -405.78 kcal/mol -analytic -2.391e+1 1.3433e-3 -8.08e+2 6.3895e+0 4.8619e+5 # -Range: 0-300 3 HAcetate + Tb+3 = Tb(Acetate)3 + 3 H+ -llnl_gamma 3 log_k -8.3489 - -delta_H -47.1537 kJ/mol # Calculated enthalpy of reaction Tb(Acetate)3 -# Enthalpy of formation: -526.47 kcal/mol + -delta_H -47.1537 kJ/mol # Calculated enthalpy of reaction Tb(Acetate)3 +# Enthalpy of formation: -526.47 kcal/mol -analytic -1.0762e+1 4.2361e-3 -1.562e+3 -3.9317e-1 6.5745e+5 # -Range: 0-300 2 HCO3- + Tb+3 = Tb(CO3)2- + 2 H+ -llnl_gamma 4 log_k -7.5576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(CO3)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(CO3)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Tb+3 = Tb(HPO4)2- -llnl_gamma 4 log_k 9.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(HPO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(HPO4)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Tb+3 = Tb(PO4)2-3 + 2 H+ -llnl_gamma 4 log_k -3.6437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Tb+3 = Tb(SO4)2- -llnl_gamma 4 log_k 5 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(SO4)2- +# Enthalpy of formation: -0 kcal/mol Tb+3 + HAcetate = TbAcetate+2 + H+ -llnl_gamma 4.5 log_k -2.1037 - -delta_H -14.2256 kJ/mol # Calculated enthalpy of reaction TbAcetate+2 -# Enthalpy of formation: -286.4 kcal/mol + -delta_H -14.2256 kJ/mol # Calculated enthalpy of reaction TbAcetate+2 +# Enthalpy of formation: -286.4 kcal/mol -analytic -1.6817e+1 6.429e-4 -3.4442e+2 5.0994e+0 2.7304e+5 # -Range: 0-300 Tb+3 + HCO3- = TbCO3+ + H+ -llnl_gamma 4 log_k -2.4057 - -delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction TbCO3+ -# Enthalpy of formation: -310.4 kcal/mol + -delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction TbCO3+ +# Enthalpy of formation: -310.4 kcal/mol -analytic 2.2347e+2 5.4185e-2 -6.4127e+3 -8.9112e+1 -1.0013e+2 # -Range: 0-300 Tb+3 + Cl- = TbCl+2 -llnl_gamma 4.5 log_k 0.2353 - -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction TbCl+2 -# Enthalpy of formation: -203.5 kcal/mol + -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction TbCl+2 +# Enthalpy of formation: -203.5 kcal/mol -analytic 7.1095e+1 3.7367e-2 -1.4676e+3 -3.114e+1 -2.2921e+1 # -Range: 0-300 2 Cl- + Tb+3 = TbCl2+ -llnl_gamma 4 log_k -0.0425 - -delta_H 18.2673 kJ/mol # Calculated enthalpy of reaction TbCl2+ -# Enthalpy of formation: -242.4 kcal/mol + -delta_H 18.2673 kJ/mol # Calculated enthalpy of reaction TbCl2+ +# Enthalpy of formation: -242.4 kcal/mol -analytic 2.0699e+2 7.9609e-2 -5.0958e+3 -8.6337e+1 -7.9576e+1 # -Range: 0-300 3 Cl- + Tb+3 = TbCl3 -llnl_gamma 3 log_k -0.4669 - -delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction TbCl3 -# Enthalpy of formation: -284.3 kcal/mol + -delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction TbCl3 +# Enthalpy of formation: -284.3 kcal/mol -analytic 4.0764e+2 1.2809e-1 -1.0704e+4 -1.6583e+2 -1.6715e+2 # -Range: 0-300 4 Cl- + Tb+3 = TbCl4- -llnl_gamma 4 log_k -0.8913 - -delta_H -11.5813 kJ/mol # Calculated enthalpy of reaction TbCl4- -# Enthalpy of formation: -329.4 kcal/mol + -delta_H -11.5813 kJ/mol # Calculated enthalpy of reaction TbCl4- +# Enthalpy of formation: -329.4 kcal/mol -analytic 4.6247e+2 1.2926e-1 -1.2117e+4 -1.8639e+2 -1.8921e+2 # -Range: 0-300 Tb+3 + F- = TbF+2 -llnl_gamma 4.5 log_k 4.6619 - -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction TbF+2 -# Enthalpy of formation: -241.6 kcal/mol + -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction TbF+2 +# Enthalpy of formation: -241.6 kcal/mol -analytic 9.2579e+1 4.1327e-2 -2.3647e+3 -3.7293e+1 -3.6927e+1 # -Range: 0-300 2 F- + Tb+3 = TbF2+ -llnl_gamma 4 log_k 8.151 - -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction TbF2+ -# Enthalpy of formation: -324.3 kcal/mol + -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction TbF2+ +# Enthalpy of formation: -324.3 kcal/mol -analytic 2.31e+2 8.4094e-2 -5.2548e+3 -9.3051e+1 -8.2065e+1 # -Range: 0-300 3 F- + Tb+3 = TbF3 -llnl_gamma 3 log_k 10.6872 - -delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction TbF3 -# Enthalpy of formation: -410.2 kcal/mol + -delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction TbF3 +# Enthalpy of formation: -410.2 kcal/mol -analytic 4.373e+2 1.3479e-1 -1.0128e+4 -1.7489e+2 -1.5817e+2 # -Range: 0-300 4 F- + Tb+3 = TbF4- -llnl_gamma 4 log_k 12.7836 - -delta_H -56.0656 kJ/mol # Calculated enthalpy of reaction TbF4- -# Enthalpy of formation: -500.9 kcal/mol + -delta_H -56.0656 kJ/mol # Calculated enthalpy of reaction TbF4- +# Enthalpy of formation: -500.9 kcal/mol -analytic 4.8546e+2 1.3511e-1 -1.0189e+4 -1.9347e+2 -1.5913e+2 # -Range: 0-300 Tb+3 + HPO4-2 + H+ = TbH2PO4+2 -llnl_gamma 4.5 log_k 9.3751 - -delta_H -17.51 kJ/mol # Calculated enthalpy of reaction TbH2PO4+2 -# Enthalpy of formation: -479.9 kcal/mol + -delta_H -17.51 kJ/mol # Calculated enthalpy of reaction TbH2PO4+2 +# Enthalpy of formation: -479.9 kcal/mol -analytic 1.0042e+2 6.2886e-2 6.0975e+2 -4.5178e+1 9.4847e+0 # -Range: 0-300 Tb+3 + HCO3- = TbHCO3+2 -llnl_gamma 4.5 log_k 1.6991 - -delta_H -14.6524 kJ/mol # Calculated enthalpy of reaction TbHCO3+2 -# Enthalpy of formation: -335.3 kcal/mol + -delta_H -14.6524 kJ/mol # Calculated enthalpy of reaction TbHCO3+2 +# Enthalpy of formation: -335.3 kcal/mol -analytic 1.7376e+1 2.8365e-2 1.6982e+3 -1.2044e+1 2.6494e+1 # -Range: 0-300 Tb+3 + HPO4-2 = TbHPO4+ -llnl_gamma 4 log_k 5.8 - -delta_H 0 # Not possible to calculate enthalpy of reaction TbHPO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TbHPO4+ +# Enthalpy of formation: -0 kcal/mol Tb+3 + NO3- = TbNO3+2 -llnl_gamma 4.5 log_k 0.508 - -delta_H -31.2587 kJ/mol # Calculated enthalpy of reaction TbNO3+2 -# Enthalpy of formation: -223.8 kcal/mol + -delta_H -31.2587 kJ/mol # Calculated enthalpy of reaction TbNO3+2 +# Enthalpy of formation: -223.8 kcal/mol -analytic 8.7852e+0 2.4868e-2 2.5553e+3 -9.7944e+0 3.9871e+1 # -Range: 0-300 Tb+3 + H2O = TbO+ + 2 H+ -llnl_gamma 4 log_k -16.1904 - -delta_H 109.692 kJ/mol # Calculated enthalpy of reaction TbO+ -# Enthalpy of formation: -209 kcal/mol + -delta_H 109.692 kJ/mol # Calculated enthalpy of reaction TbO+ +# Enthalpy of formation: -209 kcal/mol -analytic 1.7975e+2 2.9563e-2 -1.3407e+4 -6.4573e+1 -2.0926e+2 # -Range: 0-300 2 H2O + Tb+3 = TbO2- + 4 H+ -llnl_gamma 4 log_k -34.2134 - -delta_H 278.797 kJ/mol # Calculated enthalpy of reaction TbO2- -# Enthalpy of formation: -236.9 kcal/mol + -delta_H 278.797 kJ/mol # Calculated enthalpy of reaction TbO2- +# Enthalpy of formation: -236.9 kcal/mol -analytic 1.6924e+2 1.1804e-2 -1.9821e+4 -5.6781e+1 -3.0933e+2 # -Range: 0-300 2 H2O + Tb+3 = TbO2H + 3 H+ -llnl_gamma 3 log_k -25.0508 - -delta_H 219.802 kJ/mol # Calculated enthalpy of reaction TbO2H -# Enthalpy of formation: -251 kcal/mol + -delta_H 219.802 kJ/mol # Calculated enthalpy of reaction TbO2H +# Enthalpy of formation: -251 kcal/mol -analytic 3.2761e+2 4.5225e-2 -2.2652e+4 -1.1727e+2 -3.5356e+2 # -Range: 0-300 Tb+3 + H2O = TbOH+2 + H+ -llnl_gamma 4.5 log_k -7.8342 - -delta_H 77.4751 kJ/mol # Calculated enthalpy of reaction TbOH+2 -# Enthalpy of formation: -216.7 kcal/mol + -delta_H 77.4751 kJ/mol # Calculated enthalpy of reaction TbOH+2 +# Enthalpy of formation: -216.7 kcal/mol -analytic 5.9574e+1 1.1625e-2 -5.8143e+3 -2.0759e+1 -9.0744e+1 # -Range: 0-300 Tb+3 + HPO4-2 = TbPO4 + H+ -llnl_gamma 3 log_k 0.0782 - -delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4 +# Enthalpy of formation: -0 kcal/mol Tb+3 + SO4-2 = TbSO4+ -llnl_gamma 4 log_k 3.643 - -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction TbSO4+ -# Enthalpy of formation: -379.6 kcal/mol + -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction TbSO4+ +# Enthalpy of formation: -379.6 kcal/mol -analytic 2.9633e+2 8.5155e-2 -8.6346e+3 -1.1682e+2 -1.3482e+2 # -Range: 0-300 2 H2O + TcO+2 = TcO(OH)2 + 2 H+ -llnl_gamma 3 log_k -3.3221 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcO(OH)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO(OH)2 +# Enthalpy of formation: -0 kcal/mol TcO+2 + H2O = TcOOH+ + H+ -llnl_gamma 4 log_k -1.1355 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcOOH+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TcOOH+ +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + 2 H+ + Th+4 = Th(H2PO4)2+2 -llnl_gamma 4.5 log_k 23.207 - -delta_H 0 # Not possible to calculate enthalpy of reaction Th(H2PO4)2+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Th(H2PO4)2+2 +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Th+4 = Th(HPO4)2 -llnl_gamma 3 log_k 22.6939 - -delta_H -13.644 kJ/mol # Calculated enthalpy of reaction Th(HPO4)2 -# Enthalpy of formation: -804.691 kcal/mol + -delta_H -13.644 kJ/mol # Calculated enthalpy of reaction Th(HPO4)2 +# Enthalpy of formation: -804.691 kcal/mol -analytic 6.5208e+2 2.3099e-1 -1.299e+4 -2.6457e+2 -2.2082e+2 # -Range: 0-200 3 HPO4-2 + Th+4 = Th(HPO4)3-2 -llnl_gamma 4 log_k 31.1894 - -delta_H 0 # Not possible to calculate enthalpy of reaction Th(HPO4)3-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Th(HPO4)3-2 +# Enthalpy of formation: -0 kcal/mol 2 H2O + Th+4 = Th(OH)2+2 + 2 H+ -llnl_gamma 4.5 log_k -7.1068 - -delta_H 58.668 kJ/mol # Calculated enthalpy of reaction Th(OH)2+2 -# Enthalpy of formation: -306.412 kcal/mol + -delta_H 58.668 kJ/mol # Calculated enthalpy of reaction Th(OH)2+2 +# Enthalpy of formation: -306.412 kcal/mol -analytic -1.1274e+1 3.4195e-3 -3.7553e+2 3.1299e+0 -2.9696e+5 # -Range: 0-300 3 H2O + Th+4 = Th(OH)3+ + 3 H+ -llnl_gamma 4 log_k -11.8623 - -delta_H 86.1318 kJ/mol # Calculated enthalpy of reaction Th(OH)3+ -# Enthalpy of formation: -368.165 kcal/mol + -delta_H 86.1318 kJ/mol # Calculated enthalpy of reaction Th(OH)3+ +# Enthalpy of formation: -368.165 kcal/mol 4 H2O + Th+4 = Th(OH)4 + 4 H+ -llnl_gamma 3 log_k -16.0315 - -delta_H 104.01 kJ/mol # Calculated enthalpy of reaction Th(OH)4 -# Enthalpy of formation: -432.209 kcal/mol + -delta_H 104.01 kJ/mol # Calculated enthalpy of reaction Th(OH)4 +# Enthalpy of formation: -432.209 kcal/mol -analytic 2.9534e+1 1.555e-2 -5.668e+3 -1.2598e+1 -9.6262e+1 # -Range: 0-200 2 SO4-2 + Th+4 = Th(SO4)2 -llnl_gamma 3 log_k 9.617 - -delta_H 32.2377 kJ/mol # Calculated enthalpy of reaction Th(SO4)2 -# Enthalpy of formation: -610.895 kcal/mol + -delta_H 32.2377 kJ/mol # Calculated enthalpy of reaction Th(SO4)2 +# Enthalpy of formation: -610.895 kcal/mol -analytic 4.6425e+2 1.6769e-1 -1.1195e+4 -1.8875e+2 -1.9027e+2 # -Range: 0-200 3 SO4-2 + Th+4 = Th(SO4)3-2 -llnl_gamma 4 log_k 10.4014 - -delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)3-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)3-2 +# Enthalpy of formation: -0 kcal/mol 4 SO4-2 + Th+4 = Th(SO4)4-4 -llnl_gamma 4 log_k 8.4003 - -delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)4-4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)4-4 +# Enthalpy of formation: -0 kcal/mol 2 Th+4 + 2 H2O = Th2(OH)2+6 + 2 H+ -llnl_gamma 6 log_k -6.4618 - -delta_H 63.7181 kJ/mol # Calculated enthalpy of reaction Th2(OH)2+6 -# Enthalpy of formation: -489.005 kcal/mol + -delta_H 63.7181 kJ/mol # Calculated enthalpy of reaction Th2(OH)2+6 +# Enthalpy of formation: -489.005 kcal/mol -analytic 6.8838e+1 -4.1348e-3 -6.4415e+3 -2.12e+1 -1.0053e+2 # -Range: 0-300 8 H2O + 4 Th+4 = Th4(OH)8+8 + 8 H+ -llnl_gamma 6 log_k -21.7568 - -delta_H 245.245 kJ/mol # Calculated enthalpy of reaction Th4(OH)8+8 -# Enthalpy of formation: -1223.12 kcal/mol + -delta_H 245.245 kJ/mol # Calculated enthalpy of reaction Th4(OH)8+8 +# Enthalpy of formation: -1223.12 kcal/mol -analytic 2.7826e+2 -2.3504e-3 -2.441e+4 -8.7873e+1 -3.8097e+2 # -Range: 0-300 15 H2O + 6 Th+4 = Th6(OH)15+9 + 15 H+ -llnl_gamma 6 log_k -37.7027 - -delta_H 458.248 kJ/mol # Calculated enthalpy of reaction Th6(OH)15+9 -# Enthalpy of formation: -2018.03 kcal/mol + -delta_H 458.248 kJ/mol # Calculated enthalpy of reaction Th6(OH)15+9 +# Enthalpy of formation: -2018.03 kcal/mol -analytic 5.2516e+2 3.3015e-3 -4.5237e+4 -1.6654e+2 -7.0603e+2 # -Range: 0-300 Th+4 + Cl- = ThCl+3 -llnl_gamma 5 log_k 0.9536 - -delta_H 0.06276 kJ/mol # Calculated enthalpy of reaction ThCl+3 -# Enthalpy of formation: -223.718 kcal/mol + -delta_H 0.06276 kJ/mol # Calculated enthalpy of reaction ThCl+3 +# Enthalpy of formation: -223.718 kcal/mol -analytic 9.743e+1 3.9398e-2 -1.8653e+3 -4.1202e+1 -2.9135e+1 # -Range: 0-300 2 Cl- + Th+4 = ThCl2+2 -llnl_gamma 4.5 log_k 0.6758 - -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl2+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl2+2 +# Enthalpy of formation: -0 kcal/mol 3 Cl- + Th+4 = ThCl3+ -llnl_gamma 4 log_k 1.4975 - -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl3+ +# Enthalpy of formation: -0 kcal/mol 4 Cl- + Th+4 = ThCl4 -llnl_gamma 3 log_k 1.0731 - -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl4 +# Enthalpy of formation: -0 kcal/mol Th+4 + F- = ThF+3 -llnl_gamma 5 log_k 7.8725 - -delta_H -4.87436 kJ/mol # Calculated enthalpy of reaction ThF+3 -# Enthalpy of formation: -265.115 kcal/mol + -delta_H -4.87436 kJ/mol # Calculated enthalpy of reaction ThF+3 +# Enthalpy of formation: -265.115 kcal/mol -analytic 1.1679e+2 3.9201e-2 -2.2118e+3 -4.5736e+1 -3.4548e+1 # -Range: 0-300 2 F- + Th+4 = ThF2+2 -llnl_gamma 4.5 log_k 14.0884 - -delta_H -7.77806 kJ/mol # Calculated enthalpy of reaction ThF2+2 -# Enthalpy of formation: -345.959 kcal/mol + -delta_H -7.77806 kJ/mol # Calculated enthalpy of reaction ThF2+2 +# Enthalpy of formation: -345.959 kcal/mol -analytic 2.32e+2 7.9567e-2 -4.4418e+3 -9.1617e+1 -6.9379e+1 # -Range: 0-300 3 F- + Th+4 = ThF3+ -llnl_gamma 4 log_k 18.7357 - -delta_H -11.7068 kJ/mol # Calculated enthalpy of reaction ThF3+ -# Enthalpy of formation: -427.048 kcal/mol + -delta_H -11.7068 kJ/mol # Calculated enthalpy of reaction ThF3+ +# Enthalpy of formation: -427.048 kcal/mol -analytic 3.4511e+2 1.2149e-1 -6.5065e+3 -1.377e+2 -1.0163e+2 # -Range: 0-300 4 F- + Th+4 = ThF4 -llnl_gamma 3 log_k 22.1515 - -delta_H -14.8448 kJ/mol # Calculated enthalpy of reaction ThF4 -# Enthalpy of formation: -507.948 kcal/mol + -delta_H -14.8448 kJ/mol # Calculated enthalpy of reaction ThF4 +# Enthalpy of formation: -507.948 kcal/mol -analytic 6.1206e+2 2.1878e-1 -1.1938e+4 -2.4857e+2 -2.0294e+2 # -Range: 0-200 Th+4 + HPO4-2 + H+ = ThH2PO4+3 -llnl_gamma 5 log_k 11.7061 - -delta_H 0 # Not possible to calculate enthalpy of reaction ThH2PO4+3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ThH2PO4+3 +# Enthalpy of formation: -0 kcal/mol 2 H+ + Th+4 + HPO4-2 = ThH3PO4+4 -llnl_gamma 5.5 log_k 11.1197 - -delta_H 0 # Not possible to calculate enthalpy of reaction ThH3PO4+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ThH3PO4+4 +# Enthalpy of formation: -0 kcal/mol Th+4 + HPO4-2 = ThHPO4+2 -llnl_gamma 4.5 log_k 10.6799 - -delta_H 0.1046 kJ/mol # Calculated enthalpy of reaction ThHPO4+2 -# Enthalpy of formation: -492.59 kcal/mol + -delta_H 0.1046 kJ/mol # Calculated enthalpy of reaction ThHPO4+2 +# Enthalpy of formation: -492.59 kcal/mol Th+4 + H2O = ThOH+3 + H+ -llnl_gamma 5 log_k -3.8871 - -delta_H 25.0275 kJ/mol # Calculated enthalpy of reaction ThOH+3 -# Enthalpy of formation: -1029.83 kJ/mol + -delta_H 25.0275 kJ/mol # Calculated enthalpy of reaction ThOH+3 +# Enthalpy of formation: -1029.83 kJ/mol -analytic 1.0495e+1 5.1532e-3 -8.6396e+2 -4.842e+0 -9.2609e+4 # -Range: 0-300 Th+4 + SO4-2 = ThSO4+2 -llnl_gamma 4.5 log_k 5.3143 - -delta_H 16.3511 kJ/mol # Calculated enthalpy of reaction ThSO4+2 -# Enthalpy of formation: -397.292 kcal/mol + -delta_H 16.3511 kJ/mol # Calculated enthalpy of reaction ThSO4+2 +# Enthalpy of formation: -397.292 kcal/mol -analytic 1.9443e+2 7.5245e-2 -4.501e+3 -7.9379e+1 -7.0291e+1 # -Range: 0-300 2 HAcetate + Tl+ = Tl(Acetate)2- + 2 H+ -llnl_gamma 4 log_k -10.0129 - -delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Tl(Acetate)2- -# Enthalpy of formation: -230.62 kcal/mol + -delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Tl(Acetate)2- +# Enthalpy of formation: -230.62 kcal/mol -analytic -1.8123e+2 -4.0616e-2 5.0741e+3 6.7216e+1 7.9229e+1 # -Range: 0-300 Tl+ + HAcetate = TlAcetate + H+ -llnl_gamma 3 log_k -4.8672 - -delta_H 6.15048 kJ/mol # Calculated enthalpy of reaction TlAcetate -# Enthalpy of formation: -113.35 kcal/mol + -delta_H 6.15048 kJ/mol # Calculated enthalpy of reaction TlAcetate +# Enthalpy of formation: -113.35 kcal/mol -analytic 9.2977e+0 -3.4368e-3 -2.1748e+3 -3.1454e+0 1.7273e+5 # -Range: 0-300 2 HAcetate + Tm+3 = Tm(Acetate)2+ + 2 H+ -llnl_gamma 4 log_k -4.9844 - -delta_H -32.5934 kJ/mol # Calculated enthalpy of reaction Tm(Acetate)2+ -# Enthalpy of formation: -408.49 kcal/mol + -delta_H -32.5934 kJ/mol # Calculated enthalpy of reaction Tm(Acetate)2+ +# Enthalpy of formation: -408.49 kcal/mol -analytic -2.8983e+1 2.0256e-3 -1.1525e+3 8.2163e+0 6.182e+5 # -Range: 0-300 3 HAcetate + Tm+3 = Tm(Acetate)3 + 3 H+ -llnl_gamma 3 log_k -8.3783 - -delta_H -54.8104 kJ/mol # Calculated enthalpy of reaction Tm(Acetate)3 -# Enthalpy of formation: -529.9 kcal/mol + -delta_H -54.8104 kJ/mol # Calculated enthalpy of reaction Tm(Acetate)3 +# Enthalpy of formation: -529.9 kcal/mol -analytic -2.89e+1 4.9633e-3 -1.6574e+3 6.0186e+0 8.6624e+5 # -Range: 0-300 2 HCO3- + Tm+3 = Tm(CO3)2- + 2 H+ -llnl_gamma 4 log_k -7.1576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(CO3)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(CO3)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Tm+3 = Tm(HPO4)2- -llnl_gamma 4 log_k 10.1 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(HPO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(HPO4)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Tm+3 = Tm(PO4)2-3 + 2 H+ -llnl_gamma 4 log_k -3.0437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Tm+3 = Tm(SO4)2- -llnl_gamma 4 log_k 5.1 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(SO4)2- +# Enthalpy of formation: -0 kcal/mol Tm+3 + HAcetate = TmAcetate+2 + H+ -llnl_gamma 4.5 log_k -2.1184 - -delta_H -16.3176 kJ/mol # Calculated enthalpy of reaction TmAcetate+2 -# Enthalpy of formation: -288.5 kcal/mol + -delta_H -16.3176 kJ/mol # Calculated enthalpy of reaction TmAcetate+2 +# Enthalpy of formation: -288.5 kcal/mol -analytic -1.6068e+1 1.2043e-3 -6.2777e+2 4.8318e+0 3.3363e+5 # -Range: 0-300 Tm+3 + HCO3- = TmCO3+ + H+ -llnl_gamma 4 log_k -2.1125 - -delta_H 86.6004 kJ/mol # Calculated enthalpy of reaction TmCO3+ -# Enthalpy of formation: -312.7 kcal/mol + -delta_H 86.6004 kJ/mol # Calculated enthalpy of reaction TmCO3+ +# Enthalpy of formation: -312.7 kcal/mol -analytic 2.3889e+2 5.4733e-2 -6.9382e+3 -9.4581e+1 -1.0833e+2 # -Range: 0-300 Tm+3 + Cl- = TmCl+2 -llnl_gamma 4.5 log_k 0.2353 - -delta_H 13.1085 kJ/mol # Calculated enthalpy of reaction TmCl+2 -# Enthalpy of formation: -205.3 kcal/mol + -delta_H 13.1085 kJ/mol # Calculated enthalpy of reaction TmCl+2 +# Enthalpy of formation: -205.3 kcal/mol -analytic 7.4795e+1 3.7655e-2 -1.5701e+3 -3.2531e+1 -2.4523e+1 # -Range: 0-300 2 Cl- + Tm+3 = TmCl2+ -llnl_gamma 4 log_k -0.0425 - -delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction TmCl2+ -# Enthalpy of formation: -244.6 kcal/mol + -delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction TmCl2+ +# Enthalpy of formation: -244.6 kcal/mol -analytic 2.0352e+2 7.9173e-2 -4.8574e+3 -8.5202e+1 -7.5855e+1 # -Range: 0-300 3 Cl- + Tm+3 = TmCl3 -llnl_gamma 3 log_k -0.4669 - -delta_H 5.43502 kJ/mol # Calculated enthalpy of reaction TmCl3 -# Enthalpy of formation: -287 kcal/mol + -delta_H 5.43502 kJ/mol # Calculated enthalpy of reaction TmCl3 +# Enthalpy of formation: -287 kcal/mol -analytic 3.9793e+2 1.2777e-1 -1.007e+4 -1.6272e+2 -1.5725e+2 # -Range: 0-300 4 Cl- + Tm+3 = TmCl4- -llnl_gamma 4 log_k -0.8913 - -delta_H -20.3677 kJ/mol # Calculated enthalpy of reaction TmCl4- -# Enthalpy of formation: -333.1 kcal/mol + -delta_H -20.3677 kJ/mol # Calculated enthalpy of reaction TmCl4- +# Enthalpy of formation: -333.1 kcal/mol -analytic 4.3574e+2 1.2655e-1 -1.0713e+4 -1.7716e+2 -1.673e+2 # -Range: 0-300 Tm+3 + F- = TmF+2 -llnl_gamma 4.5 log_k 4.8085 - -delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction TmF+2 -# Enthalpy of formation: -243 kcal/mol + -delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction TmF+2 +# Enthalpy of formation: -243 kcal/mol -analytic 9.7686e+1 4.189e-2 -2.5909e+3 -3.9059e+1 -4.0457e+1 # -Range: 0-300 2 F- + Tm+3 = TmF2+ -llnl_gamma 4 log_k 8.3709 - -delta_H 12.552 kJ/mol # Calculated enthalpy of reaction TmF2+ -# Enthalpy of formation: -325.8 kcal/mol + -delta_H 12.552 kJ/mol # Calculated enthalpy of reaction TmF2+ +# Enthalpy of formation: -325.8 kcal/mol -analytic 2.2986e+2 8.4119e-2 -5.2144e+3 -9.2558e+1 -8.1433e+1 # -Range: 0-300 3 F- + Tm+3 = TmF3 -llnl_gamma 3 log_k 10.9804 - -delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction TmF3 -# Enthalpy of formation: -412 kcal/mol + -delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction TmF3 +# Enthalpy of formation: -412 kcal/mol -analytic 4.2855e+2 1.3445e-1 -9.7045e+3 -1.7177e+2 -1.5156e+2 # -Range: 0-300 4 F- + Tm+3 = TmF4- -llnl_gamma 4 log_k 13.1501 - -delta_H -60.668 kJ/mol # Calculated enthalpy of reaction TmF4- -# Enthalpy of formation: -503.6 kcal/mol + -delta_H -60.668 kJ/mol # Calculated enthalpy of reaction TmF4- +# Enthalpy of formation: -503.6 kcal/mol -analytic 4.6559e+2 1.3386e-1 -9.179e+3 -1.865e+2 -1.4337e+2 # -Range: 0-300 Tm+3 + HPO4-2 + H+ = TmH2PO4+2 -llnl_gamma 4.5 log_k 9.4484 - -delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction TmH2PO4+2 -# Enthalpy of formation: -482.2 kcal/mol + -delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction TmH2PO4+2 +# Enthalpy of formation: -482.2 kcal/mol -analytic 1.036e+2 6.3085e-2 6.0731e+2 -4.6456e+1 9.4456e+0 # -Range: 0-300 Tm+3 + HCO3- = TmHCO3+2 -llnl_gamma 4.5 log_k 1.7724 - -delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction TmHCO3+2 -# Enthalpy of formation: -332.2 kcal/mol + -delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction TmHCO3+2 +# Enthalpy of formation: -332.2 kcal/mol -analytic 3.3102e+1 3.101e-2 2.988e+2 -1.6791e+1 4.6524e+0 # -Range: 0-300 Tm+3 + HPO4-2 = TmHPO4+ -llnl_gamma 4 log_k 5.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction TmHPO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TmHPO4+ +# Enthalpy of formation: -0 kcal/mol Tm+3 + NO3- = TmNO3+2 -llnl_gamma 4.5 log_k 0.2148 - -delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction TmNO3+2 -# Enthalpy of formation: -226 kcal/mol + -delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction TmNO3+2 +# Enthalpy of formation: -226 kcal/mol -analytic 1.1085e+1 2.4898e-2 2.5664e+3 -1.0861e+1 4.0043e+1 # -Range: 0-300 Tm+3 + H2O = TmO+ + 2 H+ -llnl_gamma 4 log_k -15.8972 - -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction TmO+ -# Enthalpy of formation: -211.6 kcal/mol + -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction TmO+ +# Enthalpy of formation: -211.6 kcal/mol -analytic 1.7572e+2 2.8756e-2 -1.3096e+4 -6.315e+1 -2.0441e+2 # -Range: 0-300 2 H2O + Tm+3 = TmO2- + 4 H+ -llnl_gamma 4 log_k -32.6741 - -delta_H 266.663 kJ/mol # Calculated enthalpy of reaction TmO2- -# Enthalpy of formation: -241.4 kcal/mol + -delta_H 266.663 kJ/mol # Calculated enthalpy of reaction TmO2- +# Enthalpy of formation: -241.4 kcal/mol -analytic 3.3118e+1 -5.2802e-3 -1.1318e+4 -8.4764e+0 -4.6998e+5 # -Range: 0-300 2 H2O + Tm+3 = TmO2H + 3 H+ -llnl_gamma 3 log_k -24.1712 - -delta_H 211.853 kJ/mol # Calculated enthalpy of reaction TmO2H -# Enthalpy of formation: -254.5 kcal/mol + -delta_H 211.853 kJ/mol # Calculated enthalpy of reaction TmO2H +# Enthalpy of formation: -254.5 kcal/mol -analytic 3.1648e+2 4.4527e-2 -2.1821e+4 -1.1345e+2 -3.4059e+2 # -Range: 0-300 Tm+3 + H2O = TmOH+2 + H+ -llnl_gamma 4.5 log_k -7.6876 - -delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction TmOH+2 -# Enthalpy of formation: -219 kcal/mol + -delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction TmOH+2 +# Enthalpy of formation: -219 kcal/mol -analytic 5.7572e+1 1.1162e-2 -5.6381e+3 -2.0074e+1 -8.7994e+1 # -Range: 0-300 Tm+3 + HPO4-2 = TmPO4 + H+ -llnl_gamma 3 log_k 0.4782 - -delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4 +# Enthalpy of formation: -0 kcal/mol Tm+3 + SO4-2 = TmSO4+ -llnl_gamma 4 log_k 3.5697 - -delta_H 19.9995 kJ/mol # Calculated enthalpy of reaction TmSO4+ -# Enthalpy of formation: -381.12 kcal/mol + -delta_H 19.9995 kJ/mol # Calculated enthalpy of reaction TmSO4+ +# Enthalpy of formation: -381.12 kcal/mol -analytic 3.0441e+2 8.607e-2 -8.9592e+3 -1.1979e+2 -1.3989e+2 # -Range: 0-300 4 HCO3- + U+4 = U(CO3)4-4 + 4 H+ -llnl_gamma 4 log_k -6.2534 - -delta_H 0 # Not possible to calculate enthalpy of reaction U(CO3)4-4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction U(CO3)4-4 +# Enthalpy of formation: -0 kcal/mol 5 HCO3- + U+4 = U(CO3)5-6 + 5 H+ -llnl_gamma 4 log_k -17.7169 - -delta_H 53.5172 kJ/mol # Calculated enthalpy of reaction U(CO3)5-6 -# Enthalpy of formation: -3987.35 kJ/mol + -delta_H 53.5172 kJ/mol # Calculated enthalpy of reaction U(CO3)5-6 +# Enthalpy of formation: -3987.35 kJ/mol -analytic 6.302e+2 1.9391e-1 -1.9238e+4 -2.5912e+2 -3.0038e+2 # -Range: 0-300 2 NO3- + U+4 = U(NO3)2+2 -llnl_gamma 4.5 log_k 2.261 - -delta_H 0 # Not possible to calculate enthalpy of reaction U(NO3)2+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction U(NO3)2+2 +# Enthalpy of formation: -0 kcal/mol 4 H2O + U+4 = U(OH)4 + 4 H+ -llnl_gamma 3 log_k -4.57 - -delta_H 78.7553 kJ/mol # Calculated enthalpy of reaction U(OH)4 -# Enthalpy of formation: -1655.8 kJ/mol + -delta_H 78.7553 kJ/mol # Calculated enthalpy of reaction U(OH)4 +# Enthalpy of formation: -1655.8 kJ/mol -analytic 2.6685e+2 9.8204e-2 -9.4428e+3 -1.0871e+2 -1.6045e+2 # -Range: 0-200 2 Thiocyanate- + U+4 = U(Thiocyanate)2+2 -llnl_gamma 4.5 log_k 4.26 - -delta_H 0 # Not possible to calculate enthalpy of reaction U(Thiocyanate)2+2 -# Enthalpy of formation: -456.4 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction U(Thiocyanate)2+2 +# Enthalpy of formation: -456.4 kJ/mol -analytic 6.2193e+0 2.7673e-2 2.4326e+3 -7.4158e+0 3.7957e+1 # -Range: 0-300 2 SO4-2 + U+4 = U(SO4)2 -llnl_gamma 3 log_k 10.3507 - -delta_H 33.2232 kJ/mol # Calculated enthalpy of reaction U(SO4)2 -# Enthalpy of formation: -2377.18 kJ/mol + -delta_H 33.2232 kJ/mol # Calculated enthalpy of reaction U(SO4)2 +# Enthalpy of formation: -2377.18 kJ/mol -analytic 4.9476e+2 1.7832e-1 -1.1901e+4 -2.0111e+2 -2.0227e+2 # -Range: 0-200 U+4 + Br- = UBr+3 -llnl_gamma 5 log_k 1.424 - -delta_H 0 # Not possible to calculate enthalpy of reaction UBr+3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UBr+3 +# Enthalpy of formation: -0 kcal/mol U+4 + Cl- = UCl+3 -llnl_gamma 5 log_k 1.7073 - -delta_H -18.9993 kJ/mol # Calculated enthalpy of reaction UCl+3 -# Enthalpy of formation: -777.279 kJ/mol + -delta_H -18.9993 kJ/mol # Calculated enthalpy of reaction UCl+3 +# Enthalpy of formation: -777.279 kJ/mol -analytic 9.4418e+1 4.1718e-2 -7.0675e+2 -4.1532e+1 -1.1056e+1 # -Range: 0-300 U+4 + F- = UF+3 -llnl_gamma 5 log_k 9.2403 - -delta_H -5.6024 kJ/mol # Calculated enthalpy of reaction UF+3 -# Enthalpy of formation: -932.15 kJ/mol + -delta_H -5.6024 kJ/mol # Calculated enthalpy of reaction UF+3 +# Enthalpy of formation: -932.15 kJ/mol -analytic 1.1828e+2 3.8097e-2 -2.2531e+3 -4.5594e+1 -3.5193e+1 # -Range: 0-300 2 F- + U+4 = UF2+2 -llnl_gamma 4.5 log_k 16.1505 - -delta_H -3.5048 kJ/mol # Calculated enthalpy of reaction UF2+2 -# Enthalpy of formation: -1265.4 kJ/mol + -delta_H -3.5048 kJ/mol # Calculated enthalpy of reaction UF2+2 +# Enthalpy of formation: -1265.4 kJ/mol -analytic 2.3537e+2 7.7064e-2 -4.8455e+3 -9.1296e+1 -7.5679e+1 # -Range: 0-300 3 F- + U+4 = UF3+ -llnl_gamma 4 log_k 21.4806 - -delta_H 0.4938 kJ/mol # Calculated enthalpy of reaction UF3+ -# Enthalpy of formation: -1596.75 kJ/mol + -delta_H 0.4938 kJ/mol # Calculated enthalpy of reaction UF3+ +# Enthalpy of formation: -1596.75 kJ/mol -analytic 3.5097e+2 1.1714e-1 -7.4569e+3 -1.3714e+2 -1.1646e+2 # -Range: 0-300 4 F- + U+4 = UF4 -llnl_gamma 3 log_k 25.4408 - -delta_H -4.2146 kJ/mol # Calculated enthalpy of reaction UF4 -# Enthalpy of formation: -1936.81 kJ/mol + -delta_H -4.2146 kJ/mol # Calculated enthalpy of reaction UF4 +# Enthalpy of formation: -1936.81 kJ/mol -analytic 7.8549e+2 2.7922e-1 -1.6213e+4 -3.1881e+2 -2.7559e+2 # -Range: 0-200 5 F- + U+4 = UF5- -llnl_gamma 4 log_k 26.811 - -delta_H 0 # Not possible to calculate enthalpy of reaction UF5- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UF5- +# Enthalpy of formation: -0 kcal/mol 6 F- + U+4 = UF6-2 -llnl_gamma 4 log_k 28.8412 - -delta_H 0 # Not possible to calculate enthalpy of reaction UF6-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UF6-2 +# Enthalpy of formation: -0 kcal/mol U+4 + I- = UI+3 -llnl_gamma 5 log_k 1.2151 - -delta_H 0 # Not possible to calculate enthalpy of reaction UI+3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UI+3 +# Enthalpy of formation: -0 kcal/mol U+4 + NO3- = UNO3+3 -llnl_gamma 5 log_k 1.4506 - -delta_H 0 # Not possible to calculate enthalpy of reaction UNO3+3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UNO3+3 +# Enthalpy of formation: -0 kcal/mol 2 HCO3- + UO2+2 = UO2(CO3)2-2 + 2 H+ -llnl_gamma 4 log_k -3.7467 - -delta_H 47.9065 kJ/mol # Calculated enthalpy of reaction UO2(CO3)2-2 -# Enthalpy of formation: -2350.96 kJ/mol + -delta_H 47.9065 kJ/mol # Calculated enthalpy of reaction UO2(CO3)2-2 +# Enthalpy of formation: -2350.96 kJ/mol -analytic 2.6569e+2 8.1552e-2 -9.0918e+3 -1.0638e+2 -1.4195e+2 # -Range: 0-300 3 HCO3- + UO2+ = UO2(CO3)3-5 + 3 H+ -llnl_gamma 4 log_k -23.6241 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(CO3)3-5 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(CO3)3-5 +# Enthalpy of formation: -0 kcal/mol 3 HCO3- + UO2+2 = UO2(CO3)3-4 + 3 H+ -llnl_gamma 4 log_k -9.4302 - -delta_H 4.9107 kJ/mol # Calculated enthalpy of reaction UO2(CO3)3-4 -# Enthalpy of formation: -3083.89 kJ/mol + -delta_H 4.9107 kJ/mol # Calculated enthalpy of reaction UO2(CO3)3-4 +# Enthalpy of formation: -3083.89 kJ/mol -analytic 3.7918e+2 1.1789e-1 -1.0233e+4 -1.5738e+2 -1.5978e+2 # -Range: 0-300 3 H+ + 2 HPO4-2 + UO2+2 = UO2(H2PO4)(H3PO4)+ -llnl_gamma 4 log_k 22.7537 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)(H3PO4)+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)(H3PO4)+ +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + 2 H+ + UO2+2 = UO2(H2PO4)2 -llnl_gamma 3 log_k 21.7437 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)2 +# Enthalpy of formation: -0 kcal/mol 2 IO3- + UO2+2 = UO2(IO3)2 -llnl_gamma 3 log_k 2.9969 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(IO3)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(IO3)2 +# Enthalpy of formation: -0 kcal/mol 2 N3- + UO2+2 = UO2(N3)2 -llnl_gamma 3 log_k 4.3301 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)2 +# Enthalpy of formation: -0 kcal/mol 3 N3- + UO2+2 = UO2(N3)3- -llnl_gamma 4 log_k 5.7401 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)3- +# Enthalpy of formation: -0 kcal/mol 4 N3- + UO2+2 = UO2(N3)4-2 -llnl_gamma 4 log_k 4.92 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)4-2 +# Enthalpy of formation: -0 kcal/mol 2 H2O + UO2+2 = UO2(OH)2 + 2 H+ -llnl_gamma 3 log_k -10.3146 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)2 +# Enthalpy of formation: -0 kcal/mol 3 H2O + UO2+2 = UO2(OH)3- + 3 H+ -llnl_gamma 4 log_k -19.2218 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)3- +# Enthalpy of formation: -0 kcal/mol 4 H2O + UO2+2 = UO2(OH)4-2 + 4 H+ -llnl_gamma 4 log_k -33.0291 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)4-2 +# Enthalpy of formation: -0 kcal/mol 2 Thiocyanate- + UO2+2 = UO2(Thiocyanate)2 -llnl_gamma 3 log_k 1.2401 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)2 -# Enthalpy of formation: -857.3 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)2 +# Enthalpy of formation: -857.3 kJ/mol -analytic 9.4216e+1 3.284e-2 -2.4849e+3 -3.8162e+1 -4.2231e+1 # -Range: 0-200 3 Thiocyanate- + UO2+2 = UO2(Thiocyanate)3- -llnl_gamma 4 log_k 2.1001 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)3- -# Enthalpy of formation: -783.8 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)3- +# Enthalpy of formation: -783.8 kJ/mol -analytic 1.6622e+1 2.2714e-2 4.9707e+2 -9.2785e+0 7.7512e+0 # -Range: 0-300 2 SO3-2 + UO2+2 = UO2(SO3)2-2 -llnl_gamma 4 log_k 7.9101 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(SO3)2-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(SO3)2-2 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + UO2+2 = UO2(SO4)2-2 -llnl_gamma 4 log_k 3.9806 - -delta_H 35.6242 kJ/mol # Calculated enthalpy of reaction UO2(SO4)2-2 -# Enthalpy of formation: -2802.58 kJ/mol + -delta_H 35.6242 kJ/mol # Calculated enthalpy of reaction UO2(SO4)2-2 +# Enthalpy of formation: -2802.58 kJ/mol -analytic 3.9907e+2 1.3536e-1 -1.0813e+4 -1.613e+2 -1.6884e+2 # -Range: 0-300 UO2+2 + Br- = UO2Br+ -llnl_gamma 4 log_k 0.184 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2Br+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2Br+ +# Enthalpy of formation: -0 kcal/mol UO2+2 + BrO3- = UO2BrO3+ -llnl_gamma 4 log_k 0.551 - -delta_H 0.46952 kJ/mol # Calculated enthalpy of reaction UO2BrO3+ -# Enthalpy of formation: -1085.6 kJ/mol + -delta_H 0.46952 kJ/mol # Calculated enthalpy of reaction UO2BrO3+ +# Enthalpy of formation: -1085.6 kJ/mol -analytic 8.2618e+1 2.6921e-2 -2.0144e+3 -3.3673e+1 -3.1457e+1 # -Range: 0-300 UO2+2 + HCO3- = UO2CO3 + H+ -llnl_gamma 3 log_k -0.6634 - -delta_H 19.7032 kJ/mol # Calculated enthalpy of reaction UO2CO3 -# Enthalpy of formation: -1689.23 kJ/mol + -delta_H 19.7032 kJ/mol # Calculated enthalpy of reaction UO2CO3 +# Enthalpy of formation: -1689.23 kJ/mol -analytic 7.3898e+1 2.8127e-2 -2.4347e+3 -3.0217e+1 -4.1371e+1 # -Range: 0-200 UO2+2 + Cl- = UO2Cl+ -llnl_gamma 4 log_k 0.1572 - -delta_H 8.00167 kJ/mol # Calculated enthalpy of reaction UO2Cl+ -# Enthalpy of formation: -1178.08 kJ/mol + -delta_H 8.00167 kJ/mol # Calculated enthalpy of reaction UO2Cl+ +# Enthalpy of formation: -1178.08 kJ/mol -analytic 9.8139e+1 3.8869e-2 -2.3178e+3 -4.1133e+1 -3.6196e+1 # -Range: 0-300 2 Cl- + UO2+2 = UO2Cl2 -llnl_gamma 3 log_k -1.1253 - -delta_H 15.0013 kJ/mol # Calculated enthalpy of reaction UO2Cl2 -# Enthalpy of formation: -1338.16 kJ/mol + -delta_H 15.0013 kJ/mol # Calculated enthalpy of reaction UO2Cl2 +# Enthalpy of formation: -1338.16 kJ/mol -analytic 3.4087e+1 1.384e-2 -1.3664e+3 -1.4043e+1 -2.3216e+1 # -Range: 0-200 UO2+2 + ClO3- = UO2ClO3+ -llnl_gamma 4 log_k 0.4919 - -delta_H -3.9266 kJ/mol # Calculated enthalpy of reaction UO2ClO3+ -# Enthalpy of formation: -1126.9 kJ/mol + -delta_H -3.9266 kJ/mol # Calculated enthalpy of reaction UO2ClO3+ +# Enthalpy of formation: -1126.9 kJ/mol -analytic 9.6263e+1 2.8926e-2 -2.3068e+3 -3.9057e+1 -3.6025e+1 # -Range: 0-300 UO2+2 + F- = UO2F+ -llnl_gamma 4 log_k 5.0502 - -delta_H 1.6976 kJ/mol # Calculated enthalpy of reaction UO2F+ -# Enthalpy of formation: -1352.65 kJ/mol + -delta_H 1.6976 kJ/mol # Calculated enthalpy of reaction UO2F+ +# Enthalpy of formation: -1352.65 kJ/mol -analytic 1.1476e+2 4.0682e-2 -2.4467e+3 -4.5914e+1 -3.8212e+1 # -Range: 0-300 2 F- + UO2+2 = UO2F2 -llnl_gamma 3 log_k 8.5403 - -delta_H 2.0962 kJ/mol # Calculated enthalpy of reaction UO2F2 -# Enthalpy of formation: -1687.6 kJ/mol + -delta_H 2.0962 kJ/mol # Calculated enthalpy of reaction UO2F2 +# Enthalpy of formation: -1687.6 kJ/mol -analytic 2.7673e+2 9.919e-2 -5.8371e+3 -1.1242e+2 -9.9219e+1 # -Range: 0-200 3 F- + UO2+2 = UO2F3- -llnl_gamma 4 log_k 10.7806 - -delta_H 2.3428 kJ/mol # Calculated enthalpy of reaction UO2F3- -# Enthalpy of formation: -2022.7 kJ/mol + -delta_H 2.3428 kJ/mol # Calculated enthalpy of reaction UO2F3- +# Enthalpy of formation: -2022.7 kJ/mol -analytic 3.3383e+2 9.216e-2 -8.7975e+3 -1.2972e+2 -1.3738e+2 # -Range: 0-300 4 F- + UO2+2 = UO2F4-2 -llnl_gamma 4 log_k 11.5407 - -delta_H 0.2814 kJ/mol # Calculated enthalpy of reaction UO2F4-2 -# Enthalpy of formation: -2360.11 kJ/mol + -delta_H 0.2814 kJ/mol # Calculated enthalpy of reaction UO2F4-2 +# Enthalpy of formation: -2360.11 kJ/mol -analytic 4.4324e+2 1.3808e-1 -1.0705e+4 -1.7657e+2 -1.6718e+2 # -Range: 0-300 UO2+2 + HPO4-2 + H+ = UO2H2PO4+ -llnl_gamma 4 log_k 11.6719 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2H2PO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2H2PO4+ +# Enthalpy of formation: -0 kcal/mol 2 H+ + UO2+2 + HPO4-2 = UO2H3PO4+2 -llnl_gamma 4.5 log_k 11.3119 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2H3PO4+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2H3PO4+2 +# Enthalpy of formation: -0 kcal/mol UO2+2 + HPO4-2 = UO2HPO4 -llnl_gamma 3 log_k 8.4398 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4 +# Enthalpy of formation: -0 kcal/mol UO2+2 + IO3- = UO2IO3+ -llnl_gamma 4 log_k 1.7036 - -delta_H 11.4336 kJ/mol # Calculated enthalpy of reaction UO2IO3+ -# Enthalpy of formation: -1228.9 kJ/mol + -delta_H 11.4336 kJ/mol # Calculated enthalpy of reaction UO2IO3+ +# Enthalpy of formation: -1228.9 kJ/mol -analytic 1.0428e+2 2.962e-2 -3.2441e+3 -4.0618e+1 -5.0651e+1 # -Range: 0-300 UO2+2 + N3- = UO2N3+ -llnl_gamma 4 log_k 2.5799 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2N3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2N3+ +# Enthalpy of formation: -0 kcal/mol UO2+2 + NO3- = UO2NO3+ -llnl_gamma 4 log_k 0.2805 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2NO3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2NO3+ +# Enthalpy of formation: -0 kcal/mol UO2+2 + H2O = UO2OH+ + H+ -llnl_gamma 4 log_k -5.2073 - -delta_H 43.1813 kJ/mol # Calculated enthalpy of reaction UO2OH+ -# Enthalpy of formation: -1261.66 kJ/mol + -delta_H 43.1813 kJ/mol # Calculated enthalpy of reaction UO2OH+ +# Enthalpy of formation: -1261.66 kJ/mol -analytic 3.4387e+1 6.0811e-3 -3.3068e+3 -1.2252e+1 -5.1609e+1 # -Range: 0-300 UO2+2 + HPO4-2 = UO2PO4- + H+ -llnl_gamma 4 log_k 2.0798 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2PO4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2PO4- +# Enthalpy of formation: -0 kcal/mol #2.0000 SO3-- + 2.0000 H+ + 1.0000 UO2++ = UO2S2O3 +1.0000 H2O +1.0000 O2 #S2O3-- + O2 + H2O = 2.0000 H+ + 2.0000 SO3-- log_k 40.2906 S2O3-2 + UO2+2 = UO2S2O3 -llnl_gamma 3 # log_k -38.0666 - log_k 2.224 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2S2O3 -# Enthalpy of formation: -0 kcal/mol + log_k 2.224 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2S2O3 +# Enthalpy of formation: -0 kcal/mol UO2+2 + Thiocyanate- = UO2Thiocyanate+ -llnl_gamma 4 log_k 1.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2Thiocyanate+ -# Enthalpy of formation: -939.38 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2Thiocyanate+ +# Enthalpy of formation: -939.38 kJ/mol -analytic 4.7033e+0 1.2562e-2 4.9095e+2 -3.5097e+0 7.6593e+0 # -Range: 0-300 UO2+2 + SO3-2 = UO2SO3 -llnl_gamma 3 log_k 6.7532 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2SO3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2SO3 +# Enthalpy of formation: -0 kcal/mol UO2+2 + SO4-2 = UO2SO4 -llnl_gamma 3 log_k 3.0703 - -delta_H 19.7626 kJ/mol # Calculated enthalpy of reaction UO2SO4 -# Enthalpy of formation: -1908.84 kJ/mol + -delta_H 19.7626 kJ/mol # Calculated enthalpy of reaction UO2SO4 +# Enthalpy of formation: -1908.84 kJ/mol -analytic 1.9514e+2 7.0951e-2 -4.9949e+3 -7.9394e+1 -8.4888e+1 # -Range: 0-200 U+4 + H2O = UOH+3 + H+ -llnl_gamma 5 log_k -0.5472 - -delta_H 46.9183 kJ/mol # Calculated enthalpy of reaction UOH+3 -# Enthalpy of formation: -830.12 kJ/mol + -delta_H 46.9183 kJ/mol # Calculated enthalpy of reaction UOH+3 +# Enthalpy of formation: -830.12 kJ/mol -analytic 4.0793e+1 1.3563e-3 -3.8441e+3 -1.1659e+1 -5.9996e+1 # -Range: 0-300 U+4 + Thiocyanate- = UThiocyanate+3 -llnl_gamma 5 log_k 2.97 - -delta_H 0 # Not possible to calculate enthalpy of reaction UThiocyanate+3 -# Enthalpy of formation: -541.8 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UThiocyanate+3 +# Enthalpy of formation: -541.8 kJ/mol -analytic 4.0286e-1 1.5909e-2 2.3026e+3 -3.9973e+0 3.5929e+1 # -Range: 0-300 U+4 + SO4-2 = USO4+2 -llnl_gamma 4.5 log_k 6.5003 - -delta_H 8.2616 kJ/mol # Calculated enthalpy of reaction USO4+2 -# Enthalpy of formation: -1492.54 kJ/mol + -delta_H 8.2616 kJ/mol # Calculated enthalpy of reaction USO4+2 +# Enthalpy of formation: -1492.54 kJ/mol -analytic 1.9418e+2 7.5458e-2 -4.0646e+3 -7.9416e+1 -6.3482e+1 # -Range: 0-300 2 H2O + V+3 = V(OH)2+ + 2 H+ -llnl_gamma 4 log_k -5.9193 - -delta_H 0 # Not possible to calculate enthalpy of reaction V(OH)2+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction V(OH)2+ +# Enthalpy of formation: -0 kcal/mol 2 V+3 + 2 H2O = V2(OH)2+4 + 2 H+ -llnl_gamma 5.5 log_k -3.8 - -delta_H 0 # Not possible to calculate enthalpy of reaction V2(OH)2+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction V2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol 2 H2O + VO2+ = VO(OH)3 + H+ -llnl_gamma 3 log_k -3.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO(OH)3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction VO(OH)3 +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + VO2+ = VO2(HPO4)2-3 -llnl_gamma 4 log_k 8.6 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2(HPO4)2-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2(HPO4)2-3 +# Enthalpy of formation: -0 kcal/mol 2 H2O + VO2+ = VO2(OH)2- + 2 H+ -llnl_gamma 4 log_k -7.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2(OH)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2(OH)2- +# Enthalpy of formation: -0 kcal/mol VO2+ + F- = VO2F -llnl_gamma 3 log_k 3.35 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2F -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2F +# Enthalpy of formation: -0 kcal/mol 2 F- + VO2+ = VO2F2- -llnl_gamma 4 log_k 5.81 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2F2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2F2- +# Enthalpy of formation: -0 kcal/mol VO2+ + HPO4-2 + H+ = VO2H2PO4 -llnl_gamma 3 log_k 1.68 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2H2PO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2H2PO4 +# Enthalpy of formation: -0 kcal/mol VO2+ + HPO4-2 = VO2HPO4- -llnl_gamma 4 log_k 5.83 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2HPO4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2HPO4- +# Enthalpy of formation: -0 kcal/mol VO2+ + SO4-2 = VO2SO4- -llnl_gamma 4 log_k 1.58 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2SO4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2SO4- +# Enthalpy of formation: -0 kcal/mol VO4-3 + H+ = VO3OH-2 -llnl_gamma 4 log_k 14.26 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO3OH-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction VO3OH-2 +# Enthalpy of formation: -0 kcal/mol VO+2 + F- = VOF+ -llnl_gamma 4 log_k 4 - -delta_H 0 # Not possible to calculate enthalpy of reaction VOF+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction VOF+ +# Enthalpy of formation: -0 kcal/mol 2 F- + VO+2 = VOF2 -llnl_gamma 3 log_k 6.78 - -delta_H 0 # Not possible to calculate enthalpy of reaction VOF2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction VOF2 +# Enthalpy of formation: -0 kcal/mol V+3 + H2O = VOH+2 + H+ -llnl_gamma 4.5 log_k -2.26 - -delta_H 0 # Not possible to calculate enthalpy of reaction VOH+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction VOH+2 +# Enthalpy of formation: -0 kcal/mol VO+2 + H2O = VOOH+ + H+ -llnl_gamma 4 log_k -5.67 - -delta_H 0 # Not possible to calculate enthalpy of reaction VOOH+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction VOOH+ +# Enthalpy of formation: -0 kcal/mol VO+2 + SO4-2 = VOSO4 -llnl_gamma 3 log_k 2.48 - -delta_H 0 # Not possible to calculate enthalpy of reaction VOSO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction VOSO4 +# Enthalpy of formation: -0 kcal/mol V+3 + SO4-2 = VSO4+ -llnl_gamma 4 log_k 3.33 - -delta_H 0 # Not possible to calculate enthalpy of reaction VSO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction VSO4+ +# Enthalpy of formation: -0 kcal/mol 2 HAcetate + Y+3 = Y(Acetate)2+ + 2 H+ -llnl_gamma 4 log_k -4.9844 - -delta_H -34.8109 kJ/mol # Calculated enthalpy of reaction Y(Acetate)2+ -# Enthalpy of formation: -411.42 kcal/mol + -delta_H -34.8109 kJ/mol # Calculated enthalpy of reaction Y(Acetate)2+ +# Enthalpy of formation: -411.42 kcal/mol -analytic -3.3011e+1 6.1979e-4 -7.7468e+2 9.638e+0 5.8814e+5 # -Range: 0-300 3 HAcetate + Y+3 = Y(Acetate)3 + 3 H+ -llnl_gamma 3 log_k -8.3783 - -delta_H -58.4505 kJ/mol # Calculated enthalpy of reaction Y(Acetate)3 -# Enthalpy of formation: -533.17 kcal/mol + -delta_H -58.4505 kJ/mol # Calculated enthalpy of reaction Y(Acetate)3 +# Enthalpy of formation: -533.17 kcal/mol -analytic -3.0086e+1 4.0213e-3 -1.1444e+3 6.1794e+0 8.0827e+5 # -Range: 0-300 2 HCO3- + Y+3 = Y(CO3)2- + 2 H+ -llnl_gamma 4 log_k -7.3576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(CO3)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(CO3)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Y+3 = Y(HPO4)2- -llnl_gamma 4 log_k 9.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(HPO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(HPO4)2- +# Enthalpy of formation: -0 kcal/mol 2 H2O + Y+3 = Y(OH)2+ + 2 H+ -llnl_gamma 4 log_k -16.3902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)2+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)2+ +# Enthalpy of formation: -0 kcal/mol 3 H2O + Y+3 = Y(OH)3 + 3 H+ -llnl_gamma 3 log_k -25.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)3 +# Enthalpy of formation: -0 kcal/mol 4 H2O + Y+3 = Y(OH)4- + 4 H+ -llnl_gamma 4 log_k -36.4803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)4- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Y+3 = Y(PO4)2-3 + 2 H+ -llnl_gamma 4 log_k -3.2437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Y+3 = Y(SO4)2- -llnl_gamma 4 log_k 4.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(SO4)2- +# Enthalpy of formation: -0 kcal/mol 2 Y+3 + 2 H2O = Y2(OH)2+4 + 2 H+ -llnl_gamma 5.5 log_k -14.1902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y2(OH)2+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Y2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol Y+3 + HAcetate = YAcetate+2 + H+ -llnl_gamma 4.5 log_k -2.1184 - -delta_H -17.2799 kJ/mol # Calculated enthalpy of reaction YAcetate+2 -# Enthalpy of formation: -291.13 kcal/mol + -delta_H -17.2799 kJ/mol # Calculated enthalpy of reaction YAcetate+2 +# Enthalpy of formation: -291.13 kcal/mol -analytic -1.208e+1 1.2015e-3 -8.4186e+2 3.4522e+0 3.4647e+5 # -Range: 0-300 Y+3 + HCO3- = YCO3+ + H+ -llnl_gamma 4 log_k -2.2788 - -delta_H 0 # Not possible to calculate enthalpy of reaction YCO3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction YCO3+ +# Enthalpy of formation: -0 kcal/mol Y+3 + Cl- = YCl+2 -llnl_gamma 4.5 log_k 0.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction YCl+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction YCl+2 +# Enthalpy of formation: -0 kcal/mol Y+3 + F- = YF+2 -llnl_gamma 4.5 log_k 4.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction YF+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction YF+2 +# Enthalpy of formation: -0 kcal/mol 2 F- + Y+3 = YF2+ -llnl_gamma 4 log_k 7.8 - -delta_H 0 # Not possible to calculate enthalpy of reaction YF2+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction YF2+ +# Enthalpy of formation: -0 kcal/mol 3 F- + Y+3 = YF3 -llnl_gamma 3 log_k 11.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction YF3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction YF3 +# Enthalpy of formation: -0 kcal/mol Y+3 + HPO4-2 + H+ = YH2PO4+2 -llnl_gamma 4.5 log_k 9.6054 - -delta_H 0 # Not possible to calculate enthalpy of reaction YH2PO4+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction YH2PO4+2 +# Enthalpy of formation: -0 kcal/mol Y+3 + HCO3- = YHCO3+2 -llnl_gamma 4.5 log_k 2.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction YHCO3+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction YHCO3+2 +# Enthalpy of formation: -0 kcal/mol Y+3 + HPO4-2 = YHPO4+ -llnl_gamma 4 log_k 5.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction YHPO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction YHPO4+ +# Enthalpy of formation: -0 kcal/mol Y+3 + NO3- = YNO3+2 -llnl_gamma 4.5 log_k 0.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction YNO3+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction YNO3+2 +# Enthalpy of formation: -0 kcal/mol Y+3 + H2O = YOH+2 + H+ -llnl_gamma 4.5 log_k -7.6951 - -delta_H 0 # Not possible to calculate enthalpy of reaction YOH+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction YOH+2 +# Enthalpy of formation: -0 kcal/mol Y+3 + HPO4-2 = YPO4 + H+ -llnl_gamma 3 log_k 0.2782 - -delta_H 0 # Not possible to calculate enthalpy of reaction YPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction YPO4 +# Enthalpy of formation: -0 kcal/mol Y+3 + SO4-2 = YSO4+ -llnl_gamma 4 log_k 3.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction YSO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction YSO4+ +# Enthalpy of formation: -0 kcal/mol 2 HAcetate + Yb+3 = Yb(Acetate)2+ + 2 H+ -llnl_gamma 4 log_k -5.131 - -delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Yb(Acetate)2+ -# Enthalpy of formation: -399.75 kcal/mol + -delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Yb(Acetate)2+ +# Enthalpy of formation: -399.75 kcal/mol -analytic -3.4286e+1 9.4069e-4 -6.512e+2 1.0071e+1 5.4773e+5 # -Range: 0-300 3 HAcetate + Yb+3 = Yb(Acetate)3 + 3 H+ -llnl_gamma 3 log_k -8.5688 - -delta_H -51.4214 kJ/mol # Calculated enthalpy of reaction Yb(Acetate)3 -# Enthalpy of formation: -520.89 kcal/mol + -delta_H -51.4214 kJ/mol # Calculated enthalpy of reaction Yb(Acetate)3 +# Enthalpy of formation: -520.89 kcal/mol -analytic -6.2211e+1 -6.1589e-4 5.9577e+2 1.7954e+1 6.6116e+5 # -Range: 0-300 2 HCO3- + Yb+3 = Yb(CO3)2- + 2 H+ -llnl_gamma 4 log_k -7.0576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(CO3)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(CO3)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Yb+3 = Yb(HPO4)2- -llnl_gamma 4 log_k 10.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(HPO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(HPO4)2- +# Enthalpy of formation: -0 kcal/mol # Redundant with YbO2- #4.0000 H2O + 1.0000 Yb+++ = Yb(OH)4- +4.0000 H+ # -llnl_gamma 4.0 # log_k -32.6803 -# -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)4- -## Enthalpy of formation: -0 kcal/mol +# -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)4- +## Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Yb+3 = Yb(PO4)2-3 + 2 H+ -llnl_gamma 4 log_k -2.7437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Yb+3 = Yb(SO4)2- -llnl_gamma 4 log_k 5.1 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(SO4)2- +# Enthalpy of formation: -0 kcal/mol Yb+3 + HAcetate = YbAcetate+2 + H+ -llnl_gamma 4.5 log_k -2.199 - -delta_H -15.2298 kJ/mol # Calculated enthalpy of reaction YbAcetate+2 -# Enthalpy of formation: -280.04 kcal/mol + -delta_H -15.2298 kJ/mol # Calculated enthalpy of reaction YbAcetate+2 +# Enthalpy of formation: -280.04 kcal/mol -analytic -8.5003e+0 2.2459e-3 -9.6434e+2 2.063e+0 3.355e+5 # -Range: 0-300 Yb+3 + HCO3- = YbCO3+ + H+ -llnl_gamma 4 log_k -2.0392 - -delta_H 82.8348 kJ/mol # Calculated enthalpy of reaction YbCO3+ -# Enthalpy of formation: -305.4 kcal/mol + -delta_H 82.8348 kJ/mol # Calculated enthalpy of reaction YbCO3+ +# Enthalpy of formation: -305.4 kcal/mol -analytic 2.3533e+2 5.4436e-2 -6.7871e+3 -9.328e+1 -1.0598e+2 # -Range: 0-300 Yb+3 + Cl- = YbCl+2 -llnl_gamma 4.5 log_k 0.162 - -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction YbCl+2 -# Enthalpy of formation: -196.9 kcal/mol + -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction YbCl+2 +# Enthalpy of formation: -196.9 kcal/mol -analytic 8.0452e+1 3.8343e-2 -1.8176e+3 -3.4594e+1 -2.8386e+1 # -Range: 0-300 2 Cl- + Yb+3 = YbCl2+ -llnl_gamma 4 log_k -0.2624 - -delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction YbCl2+ -# Enthalpy of formation: -236 kcal/mol + -delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction YbCl2+ +# Enthalpy of formation: -236 kcal/mol -analytic 2.1708e+2 8.055e-2 -5.4744e+3 -9.0101e+1 -8.5487e+1 # -Range: 0-300 3 Cl- + Yb+3 = YbCl3 -llnl_gamma 3 log_k -0.7601 - -delta_H 8.36382 kJ/mol # Calculated enthalpy of reaction YbCl3 -# Enthalpy of formation: -278.1 kcal/mol + -delta_H 8.36382 kJ/mol # Calculated enthalpy of reaction YbCl3 +# Enthalpy of formation: -278.1 kcal/mol -analytic 4.0887e+2 1.2992e-1 -1.0578e+4 -1.6684e+2 -1.6518e+2 # -Range: 0-300 4 Cl- + Yb+3 = YbCl4- -llnl_gamma 4 log_k -1.1845 - -delta_H -15.7653 kJ/mol # Calculated enthalpy of reaction YbCl4- -# Enthalpy of formation: -323.8 kcal/mol + -delta_H -15.7653 kJ/mol # Calculated enthalpy of reaction YbCl4- +# Enthalpy of formation: -323.8 kcal/mol -analytic 4.756e+2 1.3032e-1 -1.2452e+4 -1.9149e+2 -1.9444e+2 # -Range: 0-300 Yb+3 + F- = YbF+2 -llnl_gamma 4.5 log_k 4.8085 - -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction YbF+2 -# Enthalpy of formation: -234.9 kcal/mol + -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction YbF+2 +# Enthalpy of formation: -234.9 kcal/mol -analytic 1.0291e+2 4.2493e-2 -2.7637e+3 -4.1008e+1 -4.3156e+1 # -Range: 0-300 2 F- + Yb+3 = YbF2+ -llnl_gamma 4 log_k 8.3709 - -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction YbF2+ -# Enthalpy of formation: -317.7 kcal/mol + -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction YbF2+ +# Enthalpy of formation: -317.7 kcal/mol -analytic 2.4281e+2 8.5385e-2 -5.69e+3 -9.7299e+1 -8.8859e+1 # -Range: 0-300 3 F- + Yb+3 = YbF3 -llnl_gamma 3 log_k 11.0537 - -delta_H -13.1796 kJ/mol # Calculated enthalpy of reaction YbF3 -# Enthalpy of formation: -403.9 kcal/mol + -delta_H -13.1796 kJ/mol # Calculated enthalpy of reaction YbF3 +# Enthalpy of formation: -403.9 kcal/mol -analytic 4.5227e+2 1.3659e-1 -1.0595e+4 -1.8038e+2 -1.6546e+2 # -Range: 0-300 4 F- + Yb+3 = YbF4- -llnl_gamma 4 log_k 13.2234 - -delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction YbF4- -# Enthalpy of formation: -495.3 kcal/mol + -delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction YbF4- +# Enthalpy of formation: -495.3 kcal/mol -analytic 5.0369e+2 1.3726e-1 -1.0671e+4 -2.0026e+2 -1.6666e+2 # -Range: 0-300 Yb+3 + HPO4-2 + H+ = YbH2PO4+2 -llnl_gamma 4.5 log_k 9.5217 - -delta_H -20.0204 kJ/mol # Calculated enthalpy of reaction YbH2PO4+2 -# Enthalpy of formation: -473.9 kcal/mol + -delta_H -20.0204 kJ/mol # Calculated enthalpy of reaction YbH2PO4+2 +# Enthalpy of formation: -473.9 kcal/mol -analytic 1.0919e+2 6.3749e-2 3.8909e+2 -4.8469e+1 6.0389e+0 # -Range: 0-300 Yb+3 + HCO3- = YbHCO3+2 -llnl_gamma 4.5 log_k 1.8398 - -delta_H 5.43083 kJ/mol # Calculated enthalpy of reaction YbHCO3+2 -# Enthalpy of formation: -323.9 kcal/mol + -delta_H 5.43083 kJ/mol # Calculated enthalpy of reaction YbHCO3+2 +# Enthalpy of formation: -323.9 kcal/mol -analytic 3.9175e+1 3.1796e-2 6.9728e+1 -1.9002e+1 1.0762e+0 # -Range: 0-300 Yb+3 + HPO4-2 = YbHPO4+ -llnl_gamma 4 log_k 6 - -delta_H 0 # Not possible to calculate enthalpy of reaction YbHPO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction YbHPO4+ +# Enthalpy of formation: -0 kcal/mol Yb+3 + NO3- = YbNO3+2 -llnl_gamma 4.5 log_k 0.2148 - -delta_H -32.9323 kJ/mol # Calculated enthalpy of reaction YbNO3+2 -# Enthalpy of formation: -217.6 kcal/mol + -delta_H -32.9323 kJ/mol # Calculated enthalpy of reaction YbNO3+2 +# Enthalpy of formation: -217.6 kcal/mol -analytic 1.7237e+1 2.5684e-2 2.2806e+3 -1.3055e+1 3.5581e+1 # -Range: 0-300 Yb+3 + H2O = YbO+ + 2 H+ -llnl_gamma 4 log_k -15.7506 - -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction YbO+ -# Enthalpy of formation: -203.4 kcal/mol + -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction YbO+ +# Enthalpy of formation: -203.4 kcal/mol -analytic 1.7675e+2 2.9078e-2 -1.3106e+4 -6.3534e+1 -2.0456e+2 # -Range: 0-300 2 H2O + Yb+3 = YbO2- + 4 H+ -llnl_gamma 4 log_k -32.6741 - -delta_H 267.918 kJ/mol # Calculated enthalpy of reaction YbO2- -# Enthalpy of formation: -232.9 kcal/mol + -delta_H 267.918 kJ/mol # Calculated enthalpy of reaction YbO2- +# Enthalpy of formation: -232.9 kcal/mol -analytic 1.5529e+2 1.0053e-2 -1.8749e+4 -5.1764e+1 -2.926e+2 # -Range: 0-300 2 H2O + Yb+3 = YbO2H + 3 H+ -llnl_gamma 3 log_k -23.878 - -delta_H 211.016 kJ/mol # Calculated enthalpy of reaction YbO2H -# Enthalpy of formation: -246.5 kcal/mol + -delta_H 211.016 kJ/mol # Calculated enthalpy of reaction YbO2H +# Enthalpy of formation: -246.5 kcal/mol -analytic 3.2148e+2 4.4821e-2 -2.1971e+4 -1.1519e+2 -3.4293e+2 # -Range: 0-300 Yb+3 + H2O = YbOH+2 + H+ -llnl_gamma 4.5 log_k -7.6143 - -delta_H 74.9647 kJ/mol # Calculated enthalpy of reaction YbOH+2 -# Enthalpy of formation: -210.7 kcal/mol + -delta_H 74.9647 kJ/mol # Calculated enthalpy of reaction YbOH+2 +# Enthalpy of formation: -210.7 kcal/mol -analytic 5.8142e+1 1.1402e-2 -5.6488e+3 -2.0289e+1 -8.816e+1 # -Range: 0-300 Yb+3 + HPO4-2 = YbPO4 + H+ -llnl_gamma 3 log_k 0.5782 - -delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4 +# Enthalpy of formation: -0 kcal/mol Yb+3 + SO4-2 = YbSO4+ -llnl_gamma 4 log_k 3.5697 - -delta_H 1424.65 kJ/mol # Calculated enthalpy of reaction YbSO4+ -# Enthalpy of formation: -37.2 kcal/mol + -delta_H 1424.65 kJ/mol # Calculated enthalpy of reaction YbSO4+ +# Enthalpy of formation: -37.2 kcal/mol -analytic 3.0675e+2 8.6527e-2 -9.0298e+3 -1.2069e+2 -1.4099e+2 # -Range: 0-300 2 HAcetate + Zn+2 = Zn(Acetate)2 + 2 H+ -llnl_gamma 3 log_k -6.062 - -delta_H -11.0458 kJ/mol # Calculated enthalpy of reaction Zn(Acetate)2 -# Enthalpy of formation: -271.5 kcal/mol + -delta_H -11.0458 kJ/mol # Calculated enthalpy of reaction Zn(Acetate)2 +# Enthalpy of formation: -271.5 kcal/mol -analytic -2.2038e+1 2.6133e-3 -2.7652e+3 6.8501e+0 6.7086e+5 # -Range: 0-300 3 HAcetate + Zn+2 = Zn(Acetate)3- + 3 H+ -llnl_gamma 4 log_k -10.0715 - -delta_H 25.355 kJ/mol # Calculated enthalpy of reaction Zn(Acetate)3- -# Enthalpy of formation: -378.9 kcal/mol + -delta_H 25.355 kJ/mol # Calculated enthalpy of reaction Zn(Acetate)3- +# Enthalpy of formation: -378.9 kcal/mol -analytic 3.5104e+1 -6.1568e-3 -1.3379e+4 -8.7697e+0 2.067e+6 # -Range: 0-300 4 Cyanide- + Zn+2 = Zn(Cyanide)4-2 -llnl_gamma 4 log_k 16.704 - -delta_H -107.305 kJ/mol # Calculated enthalpy of reaction Zn(Cyanide)4-2 -# Enthalpy of formation: 341.806 kJ/mol + -delta_H -107.305 kJ/mol # Calculated enthalpy of reaction Zn(Cyanide)4-2 +# Enthalpy of formation: 341.806 kJ/mol -analytic 3.6586e+2 1.2655e-1 -2.9546e+3 -1.5232e+2 -4.6213e+1 # -Range: 0-300 2 N3- + Zn+2 = Zn(N3)2 -llnl_gamma 3 log_k 1.1954 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(N3)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(N3)2 +# Enthalpy of formation: -0 kcal/mol Zn+2 + NH3 = Zn(NH3)+2 -llnl_gamma 4.5 log_k 2.0527 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)+2 +# Enthalpy of formation: -0 kcal/mol 2 NH3 + Zn+2 = Zn(NH3)2+2 -llnl_gamma 4.5 log_k 4.259 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)2+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)2+2 +# Enthalpy of formation: -0 kcal/mol 3 NH3 + Zn+2 = Zn(NH3)3+2 -llnl_gamma 4.5 log_k 6.4653 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)3+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)3+2 +# Enthalpy of formation: -0 kcal/mol 4 NH3 + Zn+2 = Zn(NH3)4+2 -llnl_gamma 4.5 log_k 8.3738 - -delta_H -54.9027 kJ/mol # Calculated enthalpy of reaction Zn(NH3)4+2 -# Enthalpy of formation: -533.636 kJ/mol + -delta_H -54.9027 kJ/mol # Calculated enthalpy of reaction Zn(NH3)4+2 +# Enthalpy of formation: -533.636 kJ/mol -analytic 1.5851e+2 -6.3376e-3 -4.6783e+3 -5.356e+1 -7.3047e+1 # -Range: 0-300 2 H2O + Zn+2 = Zn(OH)2 + 2 H+ -llnl_gamma 3 log_k -17.3282 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2 +# Enthalpy of formation: -0 kcal/mol 3 H2O + Zn+2 = Zn(OH)3- + 3 H+ -llnl_gamma 4 log_k -28.8369 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)3- +# Enthalpy of formation: -0 kcal/mol 4 H2O + Zn+2 = Zn(OH)4-2 + 4 H+ -llnl_gamma 4 log_k -41.6052 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)4-2 +# Enthalpy of formation: -0 kcal/mol Zn+2 + H2O + Cl- = Zn(OH)Cl + H+ -llnl_gamma 3 log_k -7.5417 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)Cl -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)Cl +# Enthalpy of formation: -0 kcal/mol 2 Thiocyanate- + Zn+2 = Zn(Thiocyanate)2 -llnl_gamma 3 log_k 0.88 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)2 +# Enthalpy of formation: -0 kcal/mol 4 Thiocyanate- + Zn+2 = Zn(Thiocyanate)4-2 -llnl_gamma 4 log_k 1.2479 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)4-2 +# Enthalpy of formation: -0 kcal/mol Zn+2 + Br- = ZnBr+ -llnl_gamma 4 log_k -0.6365 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr+ +# Enthalpy of formation: -0 kcal/mol 2 Br- + Zn+2 = ZnBr2 -llnl_gamma 3 log_k -1.0492 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr2 +# Enthalpy of formation: -0 kcal/mol 3 Br- + Zn+2 = ZnBr3- -llnl_gamma 4 log_k -1.8474 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr3- +# Enthalpy of formation: -0 kcal/mol Zn+2 + HAcetate = ZnAcetate+ + H+ -llnl_gamma 4 log_k -3.1519 - -delta_H -9.87424 kJ/mol # Calculated enthalpy of reaction ZnAcetate+ -# Enthalpy of formation: -155.12 kcal/mol + -delta_H -9.87424 kJ/mol # Calculated enthalpy of reaction ZnAcetate+ +# Enthalpy of formation: -155.12 kcal/mol -analytic -7.9367e+0 2.8564e-3 -1.4514e+3 2.501e+0 2.3343e+5 # -Range: 0-300 Zn+2 + HCO3- = ZnCO3 + H+ -llnl_gamma 3 log_k -6.4288 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3 +# Enthalpy of formation: -0 kcal/mol Zn+2 + Cl- = ZnCl+ -llnl_gamma 4 log_k 0.1986 - -delta_H 43.317 kJ/mol # Calculated enthalpy of reaction ZnCl+ -# Enthalpy of formation: -66.24 kcal/mol + -delta_H 43.317 kJ/mol # Calculated enthalpy of reaction ZnCl+ +# Enthalpy of formation: -66.24 kcal/mol -analytic 1.1235e+2 4.4461e-2 -4.1662e+3 -4.5023e+1 -6.5042e+1 # -Range: 0-300 2 Cl- + Zn+2 = ZnCl2 -llnl_gamma 3 log_k 0.2507 - -delta_H 31.1541 kJ/mol # Calculated enthalpy of reaction ZnCl2 -# Enthalpy of formation: -109.08 kcal/mol + -delta_H 31.1541 kJ/mol # Calculated enthalpy of reaction ZnCl2 +# Enthalpy of formation: -109.08 kcal/mol -analytic 1.7824e+2 7.5733e-2 -4.6251e+3 -7.477e+1 -7.2224e+1 # -Range: 0-300 3 Cl- + Zn+2 = ZnCl3- -llnl_gamma 4 log_k -0.0198 - -delta_H 22.5894 kJ/mol # Calculated enthalpy of reaction ZnCl3- -# Enthalpy of formation: -151.06 kcal/mol + -delta_H 22.5894 kJ/mol # Calculated enthalpy of reaction ZnCl3- +# Enthalpy of formation: -151.06 kcal/mol -analytic 1.3889e+2 7.4712e-2 -2.1527e+3 -6.22e+1 -3.3633e+1 # -Range: 0-300 4 Cl- + Zn+2 = ZnCl4-2 -llnl_gamma 4 log_k 0.8605 - -delta_H 4.98733 kJ/mol # Calculated enthalpy of reaction ZnCl4-2 -# Enthalpy of formation: -195.2 kcal/mol + -delta_H 4.98733 kJ/mol # Calculated enthalpy of reaction ZnCl4-2 +# Enthalpy of formation: -195.2 kcal/mol -analytic 8.4294e+1 7.0021e-2 3.915e+2 -4.2664e+1 6.0834e+0 # -Range: 0-300 Zn+2 + ClO4- = ZnClO4+ -llnl_gamma 4 log_k 1.2768 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnClO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnClO4+ +# Enthalpy of formation: -0 kcal/mol Zn+2 + F- = ZnF+ -llnl_gamma 4 log_k 1.15 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnF+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnF+ +# Enthalpy of formation: -0 kcal/mol Zn+2 + HPO4-2 + H+ = ZnH2PO4+ -llnl_gamma 4 log_k 0.43 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnH2PO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnH2PO4+ +# Enthalpy of formation: -0 kcal/mol Zn+2 + HCO3- = ZnHCO3+ -llnl_gamma 4 log_k 1.42 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnHCO3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnHCO3+ +# Enthalpy of formation: -0 kcal/mol -analytic 5.1115e+2 1.2911e-1 -1.5292e+4 -2.0083e+2 -2.2721e+2 # -Range: 25-300 Zn+2 + HPO4-2 = ZnHPO4 -llnl_gamma 3 log_k 3.26 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnHPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnHPO4 +# Enthalpy of formation: -0 kcal/mol Zn+2 + I- = ZnI+ -llnl_gamma 4 log_k -3.0134 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI+ +# Enthalpy of formation: -0 kcal/mol 2 I- + Zn+2 = ZnI2 -llnl_gamma 3 log_k -1.8437 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI2 +# Enthalpy of formation: -0 kcal/mol 3 I- + Zn+2 = ZnI3- -llnl_gamma 4 log_k -2.0054 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI3- +# Enthalpy of formation: -0 kcal/mol 4 I- + Zn+2 = ZnI4-2 -llnl_gamma 4 log_k -2.6052 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI4-2 +# Enthalpy of formation: -0 kcal/mol Zn+2 + N3- = ZnN3+ -llnl_gamma 4 log_k 0.442 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnN3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnN3+ +# Enthalpy of formation: -0 kcal/mol Zn+2 + H2O = ZnOH+ + H+ -llnl_gamma 4 log_k -8.96 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnOH+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnOH+ +# Enthalpy of formation: -0 kcal/mol -analytic -7.86e-1 -2.9499e-4 -2.8673e+3 6.1892e-1 -4.2576e+1 # -Range: 25-300 Zn+2 + HPO4-2 = ZnPO4- + H+ -llnl_gamma 4 log_k -4.3018 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnPO4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnPO4- +# Enthalpy of formation: -0 kcal/mol Zn+2 + SO4-2 = ZnSO4 -llnl_gamma 3 log_k 2.3062 - -delta_H 15.277 kJ/mol # Calculated enthalpy of reaction ZnSO4 -# Enthalpy of formation: -1047.71 kJ/mol + -delta_H 15.277 kJ/mol # Calculated enthalpy of reaction ZnSO4 +# Enthalpy of formation: -1047.71 kJ/mol -analytic 1.364e+2 5.1256e-2 -3.4422e+3 -5.5695e+1 -5.8501e+1 # -Range: 0-200 Zn+2 + SeO4-2 = ZnSeO4 -llnl_gamma 3 log_k 2.19 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnSeO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnSeO4 +# Enthalpy of formation: -0 kcal/mol 3 H2O + Zr+4 = Zr(OH)3+ + 3 H+ -llnl_gamma 4 log_k -0.6693 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)3+ +# Enthalpy of formation: -0 kcal/mol 4 H2O + Zr+4 = Zr(OH)4 + 4 H+ -llnl_gamma 3 log_k -1.4666 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)4 +# Enthalpy of formation: -0 kcal/mol 5 H2O + Zr+4 = Zr(OH)5- + 5 H+ -llnl_gamma 4 log_k -15.9754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)5- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)5- +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Zr+4 = Zr(SO4)2 -llnl_gamma 3 log_k 6.2965 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)2 +# Enthalpy of formation: -0 kcal/mol 3 SO4-2 + Zr+4 = Zr(SO4)3-2 -llnl_gamma 4 log_k 7.3007 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)3-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)3-2 +# Enthalpy of formation: -0 kcal/mol 4 H2O + 3 Zr+4 = Zr3(OH)4+8 + 4 H+ -llnl_gamma 6 log_k -0.5803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr3(OH)4+8 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr3(OH)4+8 +# Enthalpy of formation: -0 kcal/mol 8 H2O + 4 Zr+4 = Zr4(OH)8+8 + 8 H+ -llnl_gamma 6 log_k -5.9606 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr4(OH)8+8 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr4(OH)8+8 +# Enthalpy of formation: -0 kcal/mol Zr+4 + F- = ZrF+3 -llnl_gamma 5 log_k 8.5835 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF+3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF+3 +# Enthalpy of formation: -0 kcal/mol 2 F- + Zr+4 = ZrF2+2 -llnl_gamma 4.5 log_k 15.7377 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF2+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF2+2 +# Enthalpy of formation: -0 kcal/mol 3 F- + Zr+4 = ZrF3+ -llnl_gamma 4 log_k 21.2792 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF3+ +# Enthalpy of formation: -0 kcal/mol 4 F- + Zr+4 = ZrF4 -llnl_gamma 3 log_k 25.9411 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4 +# Enthalpy of formation: -0 kcal/mol 5 F- + Zr+4 = ZrF5- -llnl_gamma 4 log_k 30.3098 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF5- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF5- +# Enthalpy of formation: -0 kcal/mol 6 F- + Zr+4 = ZrF6-2 -llnl_gamma 4 log_k 34.0188 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF6-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF6-2 +# Enthalpy of formation: -0 kcal/mol Zr+4 + H2O = ZrOH+3 + H+ -llnl_gamma 5 log_k 0.0457 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrOH+3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrOH+3 +# Enthalpy of formation: -0 kcal/mol Zr+4 + SO4-2 = ZrSO4+2 -llnl_gamma 4.5 log_k 3.6064 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrSO4+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrSO4+2 +# Enthalpy of formation: -0 kcal/mol 2 H+ + O_phthalate-2 = H2O_phthalate -llnl_gamma 3 log_k 8.358 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2O_phthalate -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction H2O_phthalate +# Enthalpy of formation: -0 kcal/mol PHASES @@ -9728,412 +9728,412 @@ PHASES (UO2)2As2O7 (UO2)2As2O7 + 2 H+ + H2O = 2 H2AsO4- + 2 UO2+2 log_k 7.7066 - -delta_H -145.281 kJ/mol # Calculated enthalpy of reaction (UO2)2As2O7 -# Enthalpy of formation: -3426 kJ/mol + -delta_H -145.281 kJ/mol # Calculated enthalpy of reaction (UO2)2As2O7 +# Enthalpy of formation: -3426 kJ/mol -analytic -1.6147e+2 -6.3487e-2 1.0052e+4 6.2384e+1 1.5691e+2 # -Range: 0-300 (UO2)2Cl3 (UO2)2Cl3 = UO2+ + UO2+2 + 3 Cl- log_k 12.7339 - -delta_H -140.866 kJ/mol # Calculated enthalpy of reaction (UO2)2Cl3 -# Enthalpy of formation: -2404.5 kJ/mol + -delta_H -140.866 kJ/mol # Calculated enthalpy of reaction (UO2)2Cl3 +# Enthalpy of formation: -2404.5 kJ/mol -analytic -2.3895e+2 -9.2925e-2 1.1722e+4 9.6999e+1 1.8298e+2 # -Range: 0-300 (UO2)2P2O7 (UO2)2P2O7 + H2O = 2 HPO4-2 + 2 UO2+2 log_k -14.6827 - -delta_H -103.726 kJ/mol # Calculated enthalpy of reaction (UO2)2P2O7 -# Enthalpy of formation: -4232.6 kJ/mol + -delta_H -103.726 kJ/mol # Calculated enthalpy of reaction (UO2)2P2O7 +# Enthalpy of formation: -4232.6 kJ/mol -analytic -3.4581e+2 -1.3987e-1 1.0703e+4 1.3613e+2 1.6712e+2 # -Range: 0-300 (UO2)3(AsO4)2 (UO2)3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 UO2+2 log_k 9.3177 - -delta_H -186.72 kJ/mol # Calculated enthalpy of reaction (UO2)3(AsO4)2 -# Enthalpy of formation: -4689.4 kJ/mol + -delta_H -186.72 kJ/mol # Calculated enthalpy of reaction (UO2)3(AsO4)2 +# Enthalpy of formation: -4689.4 kJ/mol -analytic -1.9693e+2 -7.3236e-2 1.2936e+4 7.4631e+1 2.0192e+2 # -Range: 0-300 (UO2)3(PO4)2 (UO2)3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 UO2+2 log_k -14.0241 - -delta_H -149.864 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2 -# Enthalpy of formation: -5491.3 kJ/mol + -delta_H -149.864 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2 +# Enthalpy of formation: -5491.3 kJ/mol -analytic -3.6664e+2 -1.4347e-1 1.3486e+4 1.4148e+2 2.1054e+2 # -Range: 0-300 (UO2)3(PO4)2:4H2O (UO2)3(PO4)2:4H2O + 2 H+ = 2 HPO4-2 + 3 UO2+2 + 4 H2O log_k -27.0349 - -delta_H -45.4132 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2:4H2O -# Enthalpy of formation: -6739.1 kJ/mol + -delta_H -45.4132 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2:4H2O +# Enthalpy of formation: -6739.1 kJ/mol -analytic -1.5721e+2 -4.1375e-2 5.2046e+3 5.0531e+1 8.8434e+1 # -Range: 0-200 (VO)3(PO4)2 (VO)3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 VO+2 log_k 48.7864 - -delta_H 0 # Not possible to calculate enthalpy of reaction (VO)3(PO4)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction (VO)3(PO4)2 +# Enthalpy of formation: 0 kcal/mol Acanthite Ag2S + H+ = HS- + 2 Ag+ log_k -36.0346 - -delta_H 226.982 kJ/mol # Calculated enthalpy of reaction Acanthite -# Enthalpy of formation: -7.55 kcal/mol + -delta_H 226.982 kJ/mol # Calculated enthalpy of reaction Acanthite +# Enthalpy of formation: -7.55 kcal/mol -analytic -1.6067e+2 -4.7139e-2 -7.4522e+3 6.614e+1 -1.1624e+2 # -Range: 0-300 Afwillite Ca3Si2O4(OH)6 + 6 H+ = 2 SiO2 + 3 Ca+2 + 6 H2O log_k 60.0452 - -delta_H -316.059 kJ/mol # Calculated enthalpy of reaction Afwillite -# Enthalpy of formation: -1143.31 kcal/mol + -delta_H -316.059 kJ/mol # Calculated enthalpy of reaction Afwillite +# Enthalpy of formation: -1143.31 kcal/mol -analytic 1.8353e+1 1.9014e-3 1.8478e+4 -6.6311e+0 -4.0227e+5 # -Range: 0-300 Ag Ag + H+ + 0.25 O2 = 0.5 H2O + Ag+ log_k 7.9937 - -delta_H -34.1352 kJ/mol # Calculated enthalpy of reaction Ag -# Enthalpy of formation: 0 kcal/mol + -delta_H -34.1352 kJ/mol # Calculated enthalpy of reaction Ag +# Enthalpy of formation: 0 kcal/mol -analytic -1.4144e+1 -3.8466e-3 2.2642e+3 6.3388e+0 3.5334e+1 # -Range: 0-300 Ag3PO4 Ag3PO4 + H+ = HPO4-2 + 3 Ag+ log_k -5.2282 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ag3PO4 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ag3PO4 +# Enthalpy of formation: 0 kcal/mol Ahlfeldite NiSeO3:2H2O = Ni+2 + SeO3-2 + 2 H2O log_k -4.4894 - -delta_H -25.7902 kJ/mol # Calculated enthalpy of reaction Ahlfeldite -# Enthalpy of formation: -265.07 kcal/mol + -delta_H -25.7902 kJ/mol # Calculated enthalpy of reaction Ahlfeldite +# Enthalpy of formation: -265.07 kcal/mol -analytic -2.621e+1 -1.6952e-2 1.0405e+3 9.4054e+0 1.7678e+1 # -Range: 0-200 Akermanite Ca2MgSi2O7 + 6 H+ = Mg+2 + 2 Ca+2 + 2 SiO2 + 3 H2O log_k 45.319 - -delta_H -288.575 kJ/mol # Calculated enthalpy of reaction Akermanite -# Enthalpy of formation: -926.497 kcal/mol + -delta_H -288.575 kJ/mol # Calculated enthalpy of reaction Akermanite +# Enthalpy of formation: -926.497 kcal/mol -analytic -4.8295e+1 -8.5613e-3 2.088e+4 1.3798e+1 -7.1975e+5 # -Range: 0-300 Al Al + 3 H+ + 0.75 O2 = Al+3 + 1.5 H2O log_k 149.9292 - -delta_H -958.059 kJ/mol # Calculated enthalpy of reaction Al -# Enthalpy of formation: 0 kJ/mol + -delta_H -958.059 kJ/mol # Calculated enthalpy of reaction Al +# Enthalpy of formation: 0 kJ/mol -analytic -1.8752e+2 -4.6187e-2 5.7127e+4 6.627e+1 -3.8952e+5 # -Range: 0-300 Al2(SO4)3 Al2(SO4)3 = 2 Al+3 + 3 SO4-2 log_k 19.0535 - -delta_H -364.566 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3 -# Enthalpy of formation: -3441.04 kJ/mol + -delta_H -364.566 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3 +# Enthalpy of formation: -3441.04 kJ/mol -analytic -6.1001e+2 -2.4268e-1 2.9194e+4 2.4383e+2 4.5573e+2 # -Range: 0-300 Al2(SO4)3:6H2O Al2(SO4)3:6H2O = 2 Al+3 + 3 SO4-2 + 6 H2O log_k 1.6849 - -delta_H -208.575 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3:6H2O -# Enthalpy of formation: -5312.06 kJ/mol + -delta_H -208.575 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3:6H2O +# Enthalpy of formation: -5312.06 kJ/mol -analytic -7.1642e+2 -2.4552e-1 2.6064e+4 2.8441e+2 4.0691e+2 # -Range: 0-300 AlF3 AlF3 = Al+3 + 3 F- log_k -17.2089 - -delta_H -34.0441 kJ/mol # Calculated enthalpy of reaction AlF3 -# Enthalpy of formation: -1510.4 kJ/mol + -delta_H -34.0441 kJ/mol # Calculated enthalpy of reaction AlF3 +# Enthalpy of formation: -1510.4 kJ/mol -analytic -3.9865e+2 -1.3388e-1 1.0211e+4 1.5642e+2 1.5945e+2 # -Range: 0-300 Alabandite MnS + H+ = HS- + Mn+2 log_k -0.3944 - -delta_H -23.3216 kJ/mol # Calculated enthalpy of reaction Alabandite -# Enthalpy of formation: -51 kcal/mol + -delta_H -23.3216 kJ/mol # Calculated enthalpy of reaction Alabandite +# Enthalpy of formation: -51 kcal/mol -analytic -1.5515e+2 -4.882e-2 4.9049e+3 6.1765e+1 7.6583e+1 # -Range: 0-300 Alamosite PbSiO3 + 2 H+ = H2O + Pb+2 + SiO2 log_k 5.6733 - -delta_H -16.5164 kJ/mol # Calculated enthalpy of reaction Alamosite -# Enthalpy of formation: -1146.1 kJ/mol + -delta_H -16.5164 kJ/mol # Calculated enthalpy of reaction Alamosite +# Enthalpy of formation: -1146.1 kJ/mol -analytic 2.9941e+2 6.7871e-2 -8.1706e+3 -1.1582e+2 -1.3885e+2 # -Range: 0-200 Albite NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 log_k 2.7645 - -delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite -# Enthalpy of formation: -939.68 kcal/mol + -delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite +# Enthalpy of formation: -939.68 kcal/mol -analytic -1.1694e+1 1.4429e-2 1.3784e+4 -7.2866e+0 -1.6136e+6 # -Range: 0-300 Albite_high NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 log_k 4.0832 - -delta_H -62.8562 kJ/mol # Calculated enthalpy of reaction Albite_high -# Enthalpy of formation: -937.05 kcal/mol + -delta_H -62.8562 kJ/mol # Calculated enthalpy of reaction Albite_high +# Enthalpy of formation: -937.05 kcal/mol -analytic -1.8957e+1 1.3726e-2 1.4801e+4 -4.9732e+0 -1.6442e+6 # -Range: 0-300 Albite_low NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 log_k 2.7645 - -delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite_low -# Enthalpy of formation: -939.68 kcal/mol + -delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite_low +# Enthalpy of formation: -939.68 kcal/mol -analytic -1.286e+1 1.4481e-2 1.3913e+4 -6.9417e+0 -1.6256e+6 # -Range: 0-300 Alstonite BaCa(CO3)2 + 2 H+ = Ba+2 + Ca+2 + 2 HCO3- log_k 2.5843 - -delta_H 0 # Not possible to calculate enthalpy of reaction Alstonite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Alstonite +# Enthalpy of formation: 0 kcal/mol Alum-K KAl(SO4)2:12H2O = Al+3 + K+ + 2 SO4-2 + 12 H2O log_k -4.8818 - -delta_H 14.4139 kJ/mol # Calculated enthalpy of reaction Alum-K -# Enthalpy of formation: -1447 kcal/mol + -delta_H 14.4139 kJ/mol # Calculated enthalpy of reaction Alum-K +# Enthalpy of formation: -1447 kcal/mol -analytic -8.8025e+2 -2.5706e-1 2.2399e+4 3.5434e+2 3.4978e+2 # -Range: 0-300 Alunite KAl3(OH)6(SO4)2 + 6 H+ = K+ + 2 SO4-2 + 3 Al+3 + 6 H2O log_k -0.3479 - -delta_H -231.856 kJ/mol # Calculated enthalpy of reaction Alunite -# Enthalpy of formation: -1235.6 kcal/mol + -delta_H -231.856 kJ/mol # Calculated enthalpy of reaction Alunite +# Enthalpy of formation: -1235.6 kcal/mol -analytic -6.8581e+2 -2.2455e-1 2.6886e+4 2.6758e+2 4.1973e+2 # -Range: 0-300 Am Am + 3 H+ + 0.75 O2 = Am+3 + 1.5 H2O log_k 169.39 - -delta_H -1036.36 kJ/mol # Calculated enthalpy of reaction Am -# Enthalpy of formation: 0 kJ/mol + -delta_H -1036.36 kJ/mol # Calculated enthalpy of reaction Am +# Enthalpy of formation: 0 kJ/mol -analytic -6.7924e+0 -8.9873e-3 5.3327e+4 0e+0 0e+0 # -Range: 0-300 Am(OH)3 Am(OH)3 + 3 H+ = Am+3 + 3 H2O log_k 15.2218 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3 +# Enthalpy of formation: 0 kcal/mol Am(OH)3(am) Am(OH)3 + 3 H+ = Am+3 + 3 H2O log_k 17.0217 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3(am) +# Enthalpy of formation: 0 kcal/mol Am2(CO3)3 Am2(CO3)3 + 3 H+ = 2 Am+3 + 3 HCO3- log_k -2.3699 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am2(CO3)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Am2(CO3)3 +# Enthalpy of formation: 0 kcal/mol Am2C3 Am2C3 + 4.5 O2 + 3 H+ = 2 Am+3 + 3 HCO3- log_k 503.9594 - -delta_H -3097.6 kJ/mol # Calculated enthalpy of reaction Am2C3 -# Enthalpy of formation: -151 kJ/mol + -delta_H -3097.6 kJ/mol # Calculated enthalpy of reaction Am2C3 +# Enthalpy of formation: -151 kJ/mol -analytic 3.3907e+2 -4.2636e-3 1.4463e+5 -1.2891e+2 2.4559e+3 # -Range: 0-200 Am2O3 Am2O3 + 6 H+ = 2 Am+3 + 3 H2O log_k 51.7905 - -delta_H -400.515 kJ/mol # Calculated enthalpy of reaction Am2O3 -# Enthalpy of formation: -1690.4 kJ/mol + -delta_H -400.515 kJ/mol # Calculated enthalpy of reaction Am2O3 +# Enthalpy of formation: -1690.4 kJ/mol -analytic -9.2044e+1 -1.8883e-2 2.3028e+4 2.9192e+1 3.5935e+2 # -Range: 0-300 AmBr3 AmBr3 = Am+3 + 3 Br- log_k 21.7826 - -delta_H -171.21 kJ/mol # Calculated enthalpy of reaction AmBr3 -# Enthalpy of formation: -810 kJ/mol + -delta_H -171.21 kJ/mol # Calculated enthalpy of reaction AmBr3 +# Enthalpy of formation: -810 kJ/mol -analytic 1.0121e+1 -3.0622e-2 6.1964e+3 0e+0 0e+0 # -Range: 0-200 AmCl3 AmCl3 = Am+3 + 3 Cl- log_k 14.3513 - -delta_H -140.139 kJ/mol # Calculated enthalpy of reaction AmCl3 -# Enthalpy of formation: -977.8 kJ/mol + -delta_H -140.139 kJ/mol # Calculated enthalpy of reaction AmCl3 +# Enthalpy of formation: -977.8 kJ/mol -analytic -1.5e+1 -3.6701e-2 5.2281e+3 9.1942e+0 8.8785e+1 # -Range: 0-200 AmF3 AmF3 = Am+3 + 3 F- log_k -13.119 - -delta_H -34.7428 kJ/mol # Calculated enthalpy of reaction AmF3 -# Enthalpy of formation: -1588 kJ/mol + -delta_H -34.7428 kJ/mol # Calculated enthalpy of reaction AmF3 +# Enthalpy of formation: -1588 kJ/mol -analytic -4.0514e+1 -3.7312e-2 4.1626e+2 1.4999e+1 7.0827e+0 # -Range: 0-200 AmF4 AmF4 = Am+4 + 4 F- log_k -25.1354 - -delta_H -37.3904 kJ/mol # Calculated enthalpy of reaction AmF4 -# Enthalpy of formation: -1710 kJ/mol + -delta_H -37.3904 kJ/mol # Calculated enthalpy of reaction AmF4 +# Enthalpy of formation: -1710 kJ/mol -analytic -4.9592e+1 -4.521e-2 -9.7251e+1 1.5457e+1 -1.6348e+0 # -Range: 0-200 AmH2 AmH2 + 2 H+ + O2 = Am+2 + 2 H2O log_k 128.4208 - -delta_H -738.376 kJ/mol # Calculated enthalpy of reaction AmH2 -# Enthalpy of formation: -175.8 kJ/mol + -delta_H -738.376 kJ/mol # Calculated enthalpy of reaction AmH2 +# Enthalpy of formation: -175.8 kJ/mol -analytic 3.1175e+1 -1.4062e-2 3.6259e+4 -8.16e+0 5.6578e+2 # -Range: 0-300 AmI3 AmI3 = Am+3 + 3 I- log_k 24.7301 - -delta_H -175.407 kJ/mol # Calculated enthalpy of reaction AmI3 -# Enthalpy of formation: -612 kJ/mol + -delta_H -175.407 kJ/mol # Calculated enthalpy of reaction AmI3 +# Enthalpy of formation: -612 kJ/mol -analytic -1.3886e+1 -3.6651e-2 7.2094e+3 1.0247e+1 1.2243e+2 # -Range: 0-200 AmO2 AmO2 + 4 H+ = Am+4 + 2 H2O log_k -9.4203 - -delta_H -45.4767 kJ/mol # Calculated enthalpy of reaction AmO2 -# Enthalpy of formation: -932.2 kJ/mol + -delta_H -45.4767 kJ/mol # Calculated enthalpy of reaction AmO2 +# Enthalpy of formation: -932.2 kJ/mol -analytic -7.4658e+1 -1.1661e-2 4.2059e+3 2.207e+1 6.565e+1 # -Range: 0-300 AmOBr AmOBr + 2 H+ = Am+3 + Br- + H2O log_k 13.7637 - -delta_H -131.042 kJ/mol # Calculated enthalpy of reaction AmOBr -# Enthalpy of formation: -893 kJ/mol + -delta_H -131.042 kJ/mol # Calculated enthalpy of reaction AmOBr +# Enthalpy of formation: -893 kJ/mol -analytic -4.4394e+1 -1.7071e-2 7.3438e+3 1.5605e+1 1.2472e+2 # -Range: 0-200 AmOCl AmOCl + 2 H+ = Am+3 + Cl- + H2O log_k 11.3229 - -delta_H -119.818 kJ/mol # Calculated enthalpy of reaction AmOCl -# Enthalpy of formation: -949.8 kJ/mol + -delta_H -119.818 kJ/mol # Calculated enthalpy of reaction AmOCl +# Enthalpy of formation: -949.8 kJ/mol -analytic -1.2101e+2 -4.1027e-2 8.6801e+3 4.6651e+1 1.3548e+2 # -Range: 0-300 AmOHCO3 AmOHCO3 + 2 H+ = Am+3 + H2O + HCO3- log_k 3.1519 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmOHCO3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AmOHCO3 +# Enthalpy of formation: 0 kcal/mol AmPO4(am) AmPO4 + H+ = Am+3 + HPO4-2 log_k -12.4682 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmPO4(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AmPO4(am) +# Enthalpy of formation: 0 kcal/mol Amesite-14A Mg4Al4Si2O10(OH)8 + 20 H+ = 2 SiO2 + 4 Al+3 + 4 Mg+2 + 14 H2O log_k 75.4571 - -delta_H -797.098 kJ/mol # Calculated enthalpy of reaction Amesite-14A -# Enthalpy of formation: -2145.67 kcal/mol + -delta_H -797.098 kJ/mol # Calculated enthalpy of reaction Amesite-14A +# Enthalpy of formation: -2145.67 kcal/mol -analytic -5.4326e+2 -1.4144e-1 5.415e+4 1.9361e+2 8.4512e+2 # -Range: 0-300 Analcime Na.96Al.96Si2.04O6:H2O + 3.84 H+ = 0.96 Al+3 + 0.96 Na+ + 2.04 SiO2 + 2.92 H2O log_k 6.1396 - -delta_H -75.844 kJ/mol # Calculated enthalpy of reaction Analcime -# Enthalpy of formation: -3296.86 kJ/mol + -delta_H -75.844 kJ/mol # Calculated enthalpy of reaction Analcime +# Enthalpy of formation: -3296.86 kJ/mol -analytic -6.8694e+0 6.6052e-3 9.826e+3 -4.854e+0 -8.878e+5 # -Range: 0-300 Analcime-dehy Na.96Al.96Si2.04O6 + 3.84 H+ = 0.96 Al+3 + 0.96 Na+ + 1.92 H2O + 2.04 SiO2 log_k 12.5023 - -delta_H -116.641 kJ/mol # Calculated enthalpy of reaction Analcime-dehy -# Enthalpy of formation: -2970.23 kJ/mol + -delta_H -116.641 kJ/mol # Calculated enthalpy of reaction Analcime-dehy +# Enthalpy of formation: -2970.23 kJ/mol -analytic -7.1134e+0 5.6181e-3 1.2185e+4 -5.0295e+0 -9.389e+5 # -Range: 0-300 Anatase TiO2 + 2 H2O = Ti(OH)4 log_k -8.5586 - -delta_H 0 # Not possible to calculate enthalpy of reaction Anatase -# Enthalpy of formation: -939.942 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Anatase +# Enthalpy of formation: -939.942 kJ/mol Andalusite Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O log_k 15.9445 - -delta_H -235.233 kJ/mol # Calculated enthalpy of reaction Andalusite -# Enthalpy of formation: -615.866 kcal/mol + -delta_H -235.233 kJ/mol # Calculated enthalpy of reaction Andalusite +# Enthalpy of formation: -615.866 kcal/mol -analytic -7.1115e+1 -3.2234e-2 1.2308e+4 2.2357e+1 1.9208e+2 # -Range: 0-300 Andradite Ca3Fe2(SiO4)3 + 12 H+ = 2 Fe+3 + 3 Ca+2 + 3 SiO2 + 6 H2O log_k 33.3352 - -delta_H -301.173 kJ/mol # Calculated enthalpy of reaction Andradite -# Enthalpy of formation: -1380.35 kcal/mol + -delta_H -301.173 kJ/mol # Calculated enthalpy of reaction Andradite +# Enthalpy of formation: -1380.35 kcal/mol -analytic 1.3884e+1 -2.3886e-2 1.5314e+4 -8.1606e+0 -4.2193e+5 # -Range: 0-300 Anglesite PbSO4 = Pb+2 + SO4-2 log_k -7.8527 - -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Anglesite -# Enthalpy of formation: -219.87 kcal/mol + -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Anglesite +# Enthalpy of formation: -219.87 kcal/mol -analytic -1.8583e+2 -7.3849e-2 2.8528e+3 7.6936e+1 4.457e+1 # -Range: 0-300 Anhydrite CaSO4 = Ca+2 + SO4-2 log_k -4.3064 - -delta_H -18.577 kJ/mol # Calculated enthalpy of reaction Anhydrite -# Enthalpy of formation: -342.76 kcal/mol + -delta_H -18.577 kJ/mol # Calculated enthalpy of reaction Anhydrite +# Enthalpy of formation: -342.76 kcal/mol -analytic -2.0986e+2 -7.8823e-2 5.0969e+3 8.5642e+1 7.9594e+1 # -Range: 0-300 Annite KFe3AlSi3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Fe+2 + 3 SiO2 + 6 H2O log_k 29.4693 - -delta_H -259.964 kJ/mol # Calculated enthalpy of reaction Annite -# Enthalpy of formation: -1232.19 kcal/mol + -delta_H -259.964 kJ/mol # Calculated enthalpy of reaction Annite +# Enthalpy of formation: -1232.19 kcal/mol -analytic -4.0186e+1 -1.4238e-2 1.8929e+4 7.9859e+0 -8.4343e+5 # -Range: 0-300 Anorthite CaAl2(SiO4)2 + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 4 H2O log_k 26.578 - -delta_H -303.039 kJ/mol # Calculated enthalpy of reaction Anorthite -# Enthalpy of formation: -1007.55 kcal/mol + -delta_H -303.039 kJ/mol # Calculated enthalpy of reaction Anorthite +# Enthalpy of formation: -1007.55 kcal/mol -analytic 3.9717e-1 -1.8751e-2 1.4897e+4 -6.3078e+0 -2.3885e+5 # -Range: 0-300 Antarcticite CaCl2:6H2O = Ca+2 + 2 Cl- + 6 H2O log_k 4.0933 - -delta_H 0 # Not possible to calculate enthalpy of reaction Antarcticite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Antarcticite +# Enthalpy of formation: 0 kcal/mol Anthophyllite Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 + 8 H2O + 8 SiO2 log_k 66.7965 - -delta_H -483.486 kJ/mol # Calculated enthalpy of reaction Anthophyllite -# Enthalpy of formation: -2888.75 kcal/mol + -delta_H -483.486 kJ/mol # Calculated enthalpy of reaction Anthophyllite +# Enthalpy of formation: -2888.75 kcal/mol -analytic -1.2865e+2 1.9705e-2 5.4853e+4 1.9444e+1 -3.808e+6 # -Range: 0-300 @@ -10141,1184 +10141,1184 @@ Antigorite # Mg48Si24O85(OH)62 +96.0000 H+ = + 34.0000 SiO2 + 48.0000 Mg++ + 79.0000 H2O Mg48Si34O85(OH)62 + 96 H+ = 34 SiO2 + 48 Mg+2 + 79 H2O log_k 477.1943 - -delta_H -3364.43 kJ/mol # Calculated enthalpy of reaction Antigorite -# Enthalpy of formation: -17070.9 kcal/mol + -delta_H -3364.43 kJ/mol # Calculated enthalpy of reaction Antigorite +# Enthalpy of formation: -17070.9 kcal/mol -analytic -8.163e+2 -6.778e-2 2.5998e+5 2.2029e+2 -9.3275e+6 # -Range: 0-300 Antlerite Cu3(SO4)(OH)4 + 4 H+ = SO4-2 + 3 Cu+2 + 4 H2O log_k 8.7302 - -delta_H 0 # Not possible to calculate enthalpy of reaction Antlerite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Antlerite +# Enthalpy of formation: 0 kcal/mol Aphthitalite NaK3(SO4)2 = Na+ + 2 SO4-2 + 3 K+ log_k -3.8878 - -delta_H 0 # Not possible to calculate enthalpy of reaction Aphthitalite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Aphthitalite +# Enthalpy of formation: 0 kcal/mol Aragonite CaCO3 + H+ = Ca+2 + HCO3- log_k 1.9931 - -delta_H -25.8027 kJ/mol # Calculated enthalpy of reaction Aragonite -# Enthalpy of formation: -288.531 kcal/mol + -delta_H -25.8027 kJ/mol # Calculated enthalpy of reaction Aragonite +# Enthalpy of formation: -288.531 kcal/mol -analytic -1.4934e+2 -4.8043e-2 4.9089e+3 6.0284e+1 7.6644e+1 # -Range: 0-300 Arcanite K2SO4 = SO4-2 + 2 K+ log_k -1.8008 - -delta_H 23.836 kJ/mol # Calculated enthalpy of reaction Arcanite -# Enthalpy of formation: -1437.78 kJ/mol + -delta_H 23.836 kJ/mol # Calculated enthalpy of reaction Arcanite +# Enthalpy of formation: -1437.78 kJ/mol -analytic -1.6428e+2 -6.7762e-2 1.9879e+3 7.1116e+1 3.1067e+1 # -Range: 0-300 Arsenolite As2O3 + 3 H2O = 2 H+ + 2 H2AsO3- log_k -19.8365 - -delta_H 84.5449 kJ/mol # Calculated enthalpy of reaction Arsenolite -# Enthalpy of formation: -656.619 kJ/mol + -delta_H 84.5449 kJ/mol # Calculated enthalpy of reaction Arsenolite +# Enthalpy of formation: -656.619 kJ/mol -analytic 5.1917e+0 -1.9397e-2 -6.0894e+3 4.7458e-1 -1.0341e+2 # -Range: 0-200 Arsenopyrite FeAsS + 1.5 H2O + 0.5 H+ = 0.5 AsH3 + 0.5 H2AsO3- + Fe+2 + HS- log_k -14.4453 - -delta_H 28.0187 kJ/mol # Calculated enthalpy of reaction Arsenopyrite -# Enthalpy of formation: -42.079 kJ/mol + -delta_H 28.0187 kJ/mol # Calculated enthalpy of reaction Arsenopyrite +# Enthalpy of formation: -42.079 kJ/mol Artinite Mg2CO3(OH)2:3H2O + 3 H+ = HCO3- + 2 Mg+2 + 5 H2O log_k 19.656 - -delta_H -130.432 kJ/mol # Calculated enthalpy of reaction Artinite -# Enthalpy of formation: -698.043 kcal/mol + -delta_H -130.432 kJ/mol # Calculated enthalpy of reaction Artinite +# Enthalpy of formation: -698.043 kcal/mol -analytic -2.8614e+2 -6.7344e-2 1.523e+4 1.1104e+2 2.3773e+2 # -Range: 0-300 As As + 1.5 H2O + 0.75 O2 = H+ + H2AsO3- log_k 42.7079 - -delta_H -276.937 kJ/mol # Calculated enthalpy of reaction As -# Enthalpy of formation: 0 kJ/mol + -delta_H -276.937 kJ/mol # Calculated enthalpy of reaction As +# Enthalpy of formation: 0 kJ/mol -analytic -3.47e+1 -3.1772e-2 1.3788e+4 1.6411e+1 2.1517e+2 # -Range: 0-300 As2O5 As2O5 + 3 H2O = 2 H+ + 2 H2AsO4- log_k 2.1601 - -delta_H -36.7345 kJ/mol # Calculated enthalpy of reaction As2O5 -# Enthalpy of formation: -924.87 kJ/mol + -delta_H -36.7345 kJ/mol # Calculated enthalpy of reaction As2O5 +# Enthalpy of formation: -924.87 kJ/mol -analytic -1.4215e+2 -6.3459e-2 4.1222e+3 6.0369e+1 6.4365e+1 # -Range: 0-300 As4O6(cubi) As4O6 + 6 H2O = 4 H+ + 4 H2AsO3- log_k -39.7636 - -delta_H 169.792 kJ/mol # Calculated enthalpy of reaction As4O6(cubi) -# Enthalpy of formation: -1313.94 kJ/mol + -delta_H 169.792 kJ/mol # Calculated enthalpy of reaction As4O6(cubi) +# Enthalpy of formation: -1313.94 kJ/mol -analytic -2.63e+2 -1.1822e-1 -4.9004e+3 1.1108e+2 -7.6389e+1 # -Range: 0-300 As4O6(mono) As4O6 + 6 H2O = 4 H+ + 4 H2AsO3- log_k -40.0375 - -delta_H 165.452 kJ/mol # Calculated enthalpy of reaction As4O6(mono) -# Enthalpy of formation: -1309.6 kJ/mol + -delta_H 165.452 kJ/mol # Calculated enthalpy of reaction As4O6(mono) +# Enthalpy of formation: -1309.6 kJ/mol -analytic 9.2518e+0 -3.8823e-2 -1.1985e+4 9.9966e-1 -2.0352e+2 # -Range: 0-200 Atacamite Cu4Cl2(OH)6 + 6 H+ = 2 Cl- + 4 Cu+2 + 6 H2O log_k 14.2836 - -delta_H -132.001 kJ/mol # Calculated enthalpy of reaction Atacamite -# Enthalpy of formation: -1654.43 kJ/mol + -delta_H -132.001 kJ/mol # Calculated enthalpy of reaction Atacamite +# Enthalpy of formation: -1654.43 kJ/mol -analytic -2.6623e+2 -4.8121e-2 1.5315e+4 9.8395e+1 2.6016e+2 # -Range: 0-200 Au Au + H+ + 0.25 O2 = 0.5 H2O + Au+ log_k -7.0864 - -delta_H 59.189 kJ/mol # Calculated enthalpy of reaction Au -# Enthalpy of formation: 0 kcal/mol + -delta_H 59.189 kJ/mol # Calculated enthalpy of reaction Au +# Enthalpy of formation: 0 kcal/mol -analytic -7.661e-1 -2.852e-3 -3.0861e+3 1.9705e+0 -4.8156e+1 # -Range: 0-300 Autunite-H H2(UO2)2(PO4)2 = 2 HPO4-2 + 2 UO2+2 log_k -25.3372 - -delta_H -31.8599 kJ/mol # Calculated enthalpy of reaction Autunite-H -# Enthalpy of formation: -4590.3 kJ/mol + -delta_H -31.8599 kJ/mol # Calculated enthalpy of reaction Autunite-H +# Enthalpy of formation: -4590.3 kJ/mol -analytic -3.2179e+1 -3.8038e-2 -6.8629e+2 8.2724e+0 -1.1644e+1 # -Range: 0-200 Azurite Cu3(CO3)2(OH)2 + 4 H+ = 2 H2O + 2 HCO3- + 3 Cu+2 log_k 9.1607 - -delta_H -122.298 kJ/mol # Calculated enthalpy of reaction Azurite -# Enthalpy of formation: -390.1 kcal/mol + -delta_H -122.298 kJ/mol # Calculated enthalpy of reaction Azurite +# Enthalpy of formation: -390.1 kcal/mol -analytic -4.4042e+2 -1.1934e-1 1.8053e+4 1.7158e+2 2.8182e+2 # -Range: 0-300 B B + 1.5 H2O + 0.75 O2 = B(OH)3 log_k 109.5654 - -delta_H -636.677 kJ/mol # Calculated enthalpy of reaction B -# Enthalpy of formation: 0 kJ/mol + -delta_H -636.677 kJ/mol # Calculated enthalpy of reaction B +# Enthalpy of formation: 0 kJ/mol -analytic 8.0471e+1 1.2577e-3 2.9653e+4 -2.8593e+1 4.6268e+2 # -Range: 0-300 B2O3 B2O3 + 3 H2O = 2 B(OH)3 log_k 5.5464 - -delta_H -18.0548 kJ/mol # Calculated enthalpy of reaction B2O3 -# Enthalpy of formation: -1273.5 kJ/mol + -delta_H -18.0548 kJ/mol # Calculated enthalpy of reaction B2O3 +# Enthalpy of formation: -1273.5 kJ/mol -analytic 9.0905e+1 5.5365e-3 -2.6629e+3 -3.1553e+1 -4.1578e+1 # -Range: 0-300 Ba Ba + 2 H+ + 0.5 O2 = Ba+2 + H2O log_k 141.2465 - -delta_H -817.416 kJ/mol # Calculated enthalpy of reaction Ba -# Enthalpy of formation: 0 kJ/mol + -delta_H -817.416 kJ/mol # Calculated enthalpy of reaction Ba +# Enthalpy of formation: 0 kJ/mol -analytic -2.5033e+1 -1.3917e-2 4.2849e+4 1.0786e+1 6.6863e+2 # -Range: 0-300 Ba(OH)2:8H2O Ba(OH)2:8H2O + 2 H+ = Ba+2 + 10 H2O log_k 24.4911 - -delta_H -55.4363 kJ/mol # Calculated enthalpy of reaction Ba(OH)2:8H2O -# Enthalpy of formation: -3340.59 kJ/mol + -delta_H -55.4363 kJ/mol # Calculated enthalpy of reaction Ba(OH)2:8H2O +# Enthalpy of formation: -3340.59 kJ/mol -analytic -2.3888e+2 -1.5791e-3 1.4097e+4 8.7518e+1 2.3947e+2 # -Range: 0-200 Ba2Si3O8 Ba2Si3O8 + 4 H+ = 2 Ba+2 + 2 H2O + 3 SiO2 log_k 23.3284 - -delta_H -95.3325 kJ/mol # Calculated enthalpy of reaction Ba2Si3O8 -# Enthalpy of formation: -4184.73 kJ/mol + -delta_H -95.3325 kJ/mol # Calculated enthalpy of reaction Ba2Si3O8 +# Enthalpy of formation: -4184.73 kJ/mol -analytic -8.7226e+1 9.3125e-3 2.3147e+4 2.2012e+1 -2.1714e+6 # -Range: 0-300 Ba2SiO4 Ba2SiO4 + 4 H+ = SiO2 + 2 Ba+2 + 2 H2O log_k 44.593 - -delta_H -237.206 kJ/mol # Calculated enthalpy of reaction Ba2SiO4 -# Enthalpy of formation: -2287.46 kJ/mol + -delta_H -237.206 kJ/mol # Calculated enthalpy of reaction Ba2SiO4 +# Enthalpy of formation: -2287.46 kJ/mol -analytic -7.035e+0 -5.1744e-3 1.4786e+4 3.1091e+0 -3.6972e+5 # -Range: 0-300 Ba2U2O7 Ba2U2O7 + 6 H+ = 2 Ba+2 + 2 UO2+ + 3 H2O log_k 36.4635 - -delta_H -243.057 kJ/mol # Calculated enthalpy of reaction Ba2U2O7 -# Enthalpy of formation: -3740 kJ/mol + -delta_H -243.057 kJ/mol # Calculated enthalpy of reaction Ba2U2O7 +# Enthalpy of formation: -3740 kJ/mol -analytic -9.2562e+1 5.3866e-3 1.6852e+4 2.8647e+1 2.8621e+2 # -Range: 0-200 Ba3UO6 Ba3UO6 + 8 H+ = UO2+2 + 3 Ba+2 + 4 H2O log_k 94.3709 - -delta_H -564.885 kJ/mol # Calculated enthalpy of reaction Ba3UO6 -# Enthalpy of formation: -3210.4 kJ/mol + -delta_H -564.885 kJ/mol # Calculated enthalpy of reaction Ba3UO6 +# Enthalpy of formation: -3210.4 kJ/mol -analytic -1.3001e+2 -1.7395e-2 3.3977e+4 4.6715e+1 5.7703e+2 # -Range: 0-200 BaBr2 BaBr2 = Ba+2 + 2 Br- log_k 5.6226 - -delta_H -23.3887 kJ/mol # Calculated enthalpy of reaction BaBr2 -# Enthalpy of formation: -757.262 kJ/mol + -delta_H -23.3887 kJ/mol # Calculated enthalpy of reaction BaBr2 +# Enthalpy of formation: -757.262 kJ/mol -analytic -1.7689e+2 -7.1918e-2 4.7187e+3 7.601e+1 7.3683e+1 # -Range: 0-300 BaBr2:2H2O BaBr2:2H2O = Ba+2 + 2 Br- + 2 H2O log_k 2.2523 - -delta_H 13.7736 kJ/mol # Calculated enthalpy of reaction BaBr2:2H2O -# Enthalpy of formation: -1366.1 kJ/mol + -delta_H 13.7736 kJ/mol # Calculated enthalpy of reaction BaBr2:2H2O +# Enthalpy of formation: -1366.1 kJ/mol -analytic -1.5506e+1 -1.6281e-2 -8.5727e+2 1.0296e+1 -1.4552e+1 # -Range: 0-200 BaCl2 BaCl2 = Ba+2 + 2 Cl- log_k 2.2707 - -delta_H -13.1563 kJ/mol # Calculated enthalpy of reaction BaCl2 -# Enthalpy of formation: -858.647 kJ/mol + -delta_H -13.1563 kJ/mol # Calculated enthalpy of reaction BaCl2 +# Enthalpy of formation: -858.647 kJ/mol -analytic -2.0393e+2 -7.8925e-2 4.8846e+3 8.6204e+1 7.628e+1 # -Range: 0-300 BaCl2:2H2O BaCl2:2H2O = Ba+2 + 2 Cl- + 2 H2O log_k 0.2459 - -delta_H 16.558 kJ/mol # Calculated enthalpy of reaction BaCl2:2H2O -# Enthalpy of formation: -1460.04 kJ/mol + -delta_H 16.558 kJ/mol # Calculated enthalpy of reaction BaCl2:2H2O +# Enthalpy of formation: -1460.04 kJ/mol -analytic -2.035e+2 -7.3577e-2 3.7914e+3 8.6051e+1 5.9221e+1 # -Range: 0-300 BaCl2:H2O BaCl2:H2O = Ba+2 + H2O + 2 Cl- log_k 0.8606 - -delta_H 2.89433 kJ/mol # Calculated enthalpy of reaction BaCl2:H2O -# Enthalpy of formation: -1160.54 kJ/mol + -delta_H 2.89433 kJ/mol # Calculated enthalpy of reaction BaCl2:H2O +# Enthalpy of formation: -1160.54 kJ/mol -analytic -1.9572e+2 -7.3938e-2 4.0553e+3 8.2842e+1 6.3336e+1 # -Range: 0-300 BaCrO4 BaCrO4 = Ba+2 + CrO4-2 log_k -9.9322 - -delta_H 25.9115 kJ/mol # Calculated enthalpy of reaction BaCrO4 -# Enthalpy of formation: -345.293 kcal/mol + -delta_H 25.9115 kJ/mol # Calculated enthalpy of reaction BaCrO4 +# Enthalpy of formation: -345.293 kcal/mol -analytic 2.3142e+1 -1.6617e-2 -3.6883e+3 -6.3687e+0 -6.264e+1 # -Range: 0-200 BaHPO4 BaHPO4 = Ba+2 + HPO4-2 log_k -7.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction BaHPO4 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction BaHPO4 +# Enthalpy of formation: 0 kcal/mol BaI2 BaI2 = Ba+2 + 2 I- log_k 11.0759 - -delta_H -46.0408 kJ/mol # Calculated enthalpy of reaction BaI2 -# Enthalpy of formation: -605.408 kJ/mol + -delta_H -46.0408 kJ/mol # Calculated enthalpy of reaction BaI2 +# Enthalpy of formation: -605.408 kJ/mol -analytic -1.7511e+2 -7.2206e-2 5.8696e+3 7.5974e+1 9.1641e+1 # -Range: 0-300 BaMnO4 BaMnO4 = Ba+2 + MnO4-2 log_k -10.09 - -delta_H 0 # Not possible to calculate enthalpy of reaction BaMnO4 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction BaMnO4 +# Enthalpy of formation: 0 kcal/mol BaO BaO + 2 H+ = Ba+2 + H2O log_k 47.8036 - -delta_H -270.184 kJ/mol # Calculated enthalpy of reaction BaO -# Enthalpy of formation: -553.298 kJ/mol + -delta_H -270.184 kJ/mol # Calculated enthalpy of reaction BaO +# Enthalpy of formation: -553.298 kJ/mol -analytic -7.3273e+1 -1.7149e-2 1.6811e+4 2.856e+1 -7.751e+4 # -Range: 0-300 BaS BaS + H+ = Ba+2 + HS- log_k 16.2606 - -delta_H -92.9004 kJ/mol # Calculated enthalpy of reaction BaS -# Enthalpy of formation: -460.852 kJ/mol + -delta_H -92.9004 kJ/mol # Calculated enthalpy of reaction BaS +# Enthalpy of formation: -460.852 kJ/mol -analytic -1.1819e+2 -4.342e-2 7.4296e+3 4.9489e+1 1.1597e+2 # -Range: 0-300 BaSeO3 BaSeO3 = Ba+2 + SeO3-2 log_k -6.5615 - -delta_H -5.5658 kJ/mol # Calculated enthalpy of reaction BaSeO3 -# Enthalpy of formation: -1041.27 kJ/mol + -delta_H -5.5658 kJ/mol # Calculated enthalpy of reaction BaSeO3 +# Enthalpy of formation: -1041.27 kJ/mol -analytic 2.9742e+1 -1.7073e-2 -2.4532e+3 -9.2936e+0 -4.1669e+1 # -Range: 0-200 BaSeO4 BaSeO4 = Ba+2 + SeO4-2 log_k -7.4468 - -delta_H 8.9782 kJ/mol # Calculated enthalpy of reaction BaSeO4 -# Enthalpy of formation: -1145.77 kJ/mol + -delta_H 8.9782 kJ/mol # Calculated enthalpy of reaction BaSeO4 +# Enthalpy of formation: -1145.77 kJ/mol -analytic 2.4274e+1 -1.6289e-2 -2.852e+3 -6.9949e+0 -4.8439e+1 # -Range: 0-200 BaSiF6 BaSiF6 + 2 H2O = Ba+2 + SiO2 + 4 H+ + 6 F- log_k -32.1771 - -delta_H 95.2555 kJ/mol # Calculated enthalpy of reaction BaSiF6 -# Enthalpy of formation: -2951.01 kJ/mol + -delta_H 95.2555 kJ/mol # Calculated enthalpy of reaction BaSiF6 +# Enthalpy of formation: -2951.01 kJ/mol -analytic -6.4766e+0 -3.841e-2 0e+0 0e+0 -1.2701e+6 # -Range: 0-200 BaU2O7 BaU2O7 + 6 H+ = Ba+2 + 2 UO2+2 + 3 H2O log_k 21.9576 - -delta_H -195.959 kJ/mol # Calculated enthalpy of reaction BaU2O7 -# Enthalpy of formation: -3237.2 kJ/mol + -delta_H -195.959 kJ/mol # Calculated enthalpy of reaction BaU2O7 +# Enthalpy of formation: -3237.2 kJ/mol -analytic -1.2254e+2 -1.0941e-2 1.4452e+4 4.0125e+1 2.4546e+2 # -Range: 0-200 BaUO4 BaUO4 + 4 H+ = Ba+2 + UO2+2 + 2 H2O log_k 18.2007 - -delta_H -134.521 kJ/mol # Calculated enthalpy of reaction BaUO4 -# Enthalpy of formation: -1993.8 kJ/mol + -delta_H -134.521 kJ/mol # Calculated enthalpy of reaction BaUO4 +# Enthalpy of formation: -1993.8 kJ/mol -analytic -6.7113e+1 -1.634e-2 8.7592e+3 2.4571e+1 1.367e+2 # -Range: 0-300 BaZrO3 BaZrO3 + 4 H+ = Ba+2 + H2O + Zr(OH)2+2 log_k -94.4716 - -delta_H 505.159 kJ/mol # Calculated enthalpy of reaction BaZrO3 -# Enthalpy of formation: -578.27 kcal/mol + -delta_H 505.159 kJ/mol # Calculated enthalpy of reaction BaZrO3 +# Enthalpy of formation: -578.27 kcal/mol -analytic -5.3606e+1 -1.0096e-2 -2.4894e+4 1.8446e+1 -4.2271e+2 # -Range: 0-200 Baddeleyite ZrO2 + 2 H+ = Zr(OH)2+2 log_k -7.9405 - -delta_H 9.72007 kJ/mol # Calculated enthalpy of reaction Baddeleyite -# Enthalpy of formation: -1100.56 kJ/mol + -delta_H 9.72007 kJ/mol # Calculated enthalpy of reaction Baddeleyite +# Enthalpy of formation: -1100.56 kJ/mol -analytic -2.5188e-1 -4.6374e-3 -1.0635e+3 -1.1055e+0 -1.6595e+1 # -Range: 0-300 Barite BaSO4 = Ba+2 + SO4-2 log_k -9.9711 - -delta_H 25.9408 kJ/mol # Calculated enthalpy of reaction Barite -# Enthalpy of formation: -352.1 kcal/mol + -delta_H 25.9408 kJ/mol # Calculated enthalpy of reaction Barite +# Enthalpy of formation: -352.1 kcal/mol -analytic -1.8747e+2 -7.5521e-2 2.079e+3 7.7998e+1 3.2497e+1 # -Range: 0-300 Barytocalcite BaCa(CO3)2 + 2 H+ = Ba+2 + Ca+2 + 2 HCO3- log_k 2.742 - -delta_H 0 # Not possible to calculate enthalpy of reaction Barytocalcite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Barytocalcite +# Enthalpy of formation: 0 kcal/mol Bassanite CaSO4:0.5H2O = 0.5 H2O + Ca+2 + SO4-2 log_k -3.6615 - -delta_H -18.711 kJ/mol # Calculated enthalpy of reaction Bassanite -# Enthalpy of formation: -1576.89 kJ/mol + -delta_H -18.711 kJ/mol # Calculated enthalpy of reaction Bassanite +# Enthalpy of formation: -1576.89 kJ/mol -analytic -2.201e+2 -8.023e-2 5.5092e+3 8.9651e+1 8.6031e+1 # -Range: 0-300 Bassetite Fe(UO2)2(PO4)2 + 2 H+ = Fe+2 + 2 HPO4-2 + 2 UO2+2 log_k -17.724 - -delta_H -114.841 kJ/mol # Calculated enthalpy of reaction Bassetite -# Enthalpy of formation: -1099.33 kcal/mol + -delta_H -114.841 kJ/mol # Calculated enthalpy of reaction Bassetite +# Enthalpy of formation: -1099.33 kcal/mol -analytic -5.7788e+1 -4.54e-2 4.0119e+3 1.6216e+1 6.8147e+1 # -Range: 0-200 Be Be + 2 H+ + 0.5 O2 = Be+2 + H2O log_k 104.2077 - -delta_H -662.608 kJ/mol # Calculated enthalpy of reaction Be -# Enthalpy of formation: 0 kJ/mol + -delta_H -662.608 kJ/mol # Calculated enthalpy of reaction Be +# Enthalpy of formation: 0 kJ/mol -analytic -9.396e+1 -2.4749e-2 3.6714e+4 3.3295e+1 5.7291e+2 # -Range: 0-300 Be13U Be13U + 30 H+ + 7.5 O2 = U+4 + 13 Be+2 + 15 H2O log_k 1504.535 - -delta_H -9601.04 kJ/mol # Calculated enthalpy of reaction Be13U -# Enthalpy of formation: -163.6 kJ/mol + -delta_H -9601.04 kJ/mol # Calculated enthalpy of reaction Be13U +# Enthalpy of formation: -163.6 kJ/mol -analytic -1.2388e+3 -3.2848e-1 5.2816e+5 4.3222e+2 8.2419e+3 # -Range: 0-300 Beidellite-Ca Ca.165Al2.33Si3.67O10(OH)2 + 7.32 H+ = 0.165 Ca+2 + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O log_k 5.5914 - -delta_H -162.403 kJ/mol # Calculated enthalpy of reaction Beidellite-Ca -# Enthalpy of formation: -1370.66 kcal/mol + -delta_H -162.403 kJ/mol # Calculated enthalpy of reaction Beidellite-Ca +# Enthalpy of formation: -1370.66 kcal/mol -analytic 2.3887e+1 4.4178e-3 1.5296e+4 -2.2343e+1 -1.4025e+6 # -Range: 0-300 Beidellite-Cs Cs.33Si3.67Al2.33O10(OH)2 + 7.32 H+ = 0.33 Cs+ + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O log_k 5.1541 - -delta_H -149.851 kJ/mol # Calculated enthalpy of reaction Beidellite-Cs -# Enthalpy of formation: -1372.59 kcal/mol + -delta_H -149.851 kJ/mol # Calculated enthalpy of reaction Beidellite-Cs +# Enthalpy of formation: -1372.59 kcal/mol -analytic 2.1244e+1 2.1705e-3 1.4504e+4 -2.025e+1 -1.3712e+6 # -Range: 0-300 Beidellite-H H.33Al2.33Si3.67O10(OH)2 + 6.99 H+ = 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O log_k 4.6335 - -delta_H -154.65 kJ/mol # Calculated enthalpy of reaction Beidellite-H -# Enthalpy of formation: -1351.1 kcal/mol + -delta_H -154.65 kJ/mol # Calculated enthalpy of reaction Beidellite-H +# Enthalpy of formation: -1351.1 kcal/mol -analytic 5.407e+0 3.4064e-3 1.6284e+4 -1.6028e+1 -1.5014e+6 # -Range: 0-300 Beidellite-K K.33Al2.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 K+ + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O log_k 5.3088 - -delta_H -150.834 kJ/mol # Calculated enthalpy of reaction Beidellite-K -# Enthalpy of formation: -1371.9 kcal/mol + -delta_H -150.834 kJ/mol # Calculated enthalpy of reaction Beidellite-K +# Enthalpy of formation: -1371.9 kcal/mol -analytic 1.0792e+1 3.4419e-3 1.576e+4 -1.7333e+1 -1.4779e+6 # -Range: 0-300 Beidellite-Mg Mg.165Al2.33Si3.67O10(OH)2 + 7.32 H+ = 0.165 Mg+2 + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O log_k 5.5537 - -delta_H -165.455 kJ/mol # Calculated enthalpy of reaction Beidellite-Mg -# Enthalpy of formation: -1366.89 kcal/mol + -delta_H -165.455 kJ/mol # Calculated enthalpy of reaction Beidellite-Mg +# Enthalpy of formation: -1366.89 kcal/mol -analytic 1.3375e+1 3.042e-3 1.5947e+4 -1.8728e+1 -1.4242e+6 # -Range: 0-300 Beidellite-Na Na.33Al2.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 Na+ + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O log_k 5.6473 - -delta_H -155.846 kJ/mol # Calculated enthalpy of reaction Beidellite-Na -# Enthalpy of formation: -1369.76 kcal/mol + -delta_H -155.846 kJ/mol # Calculated enthalpy of reaction Beidellite-Na +# Enthalpy of formation: -1369.76 kcal/mol -analytic 1.1504e+1 3.9871e-3 1.5818e+4 -1.7762e+1 -1.4485e+6 # -Range: 0-300 Berlinite AlPO4 + H+ = Al+3 + HPO4-2 log_k -7.2087 - -delta_H -96.6313 kJ/mol # Calculated enthalpy of reaction Berlinite -# Enthalpy of formation: -1733.85 kJ/mol + -delta_H -96.6313 kJ/mol # Calculated enthalpy of reaction Berlinite +# Enthalpy of formation: -1733.85 kJ/mol -analytic -2.8134e+2 -9.9933e-2 1.0308e+4 1.0883e+2 1.6094e+2 # -Range: 0-300 Berndtite SnS2 = S2-2 + Sn+2 log_k -34.5393 - -delta_H 0 # Not possible to calculate enthalpy of reaction Berndtite -# Enthalpy of formation: -36.7 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Berndtite +# Enthalpy of formation: -36.7 kcal/mol -analytic -2.0311e+2 -7.6462e-2 -4.9879e+3 8.4082e+1 -7.7772e+1 # -Range: 0-300 Bieberite CoSO4:7H2O = Co+2 + SO4-2 + 7 H2O log_k -2.5051 - -delta_H 11.3885 kJ/mol # Calculated enthalpy of reaction Bieberite -# Enthalpy of formation: -2980.02 kJ/mol + -delta_H 11.3885 kJ/mol # Calculated enthalpy of reaction Bieberite +# Enthalpy of formation: -2980.02 kJ/mol -analytic -2.6405e+2 -7.2497e-2 6.6673e+3 1.0538e+2 1.0411e+2 # -Range: 0-300 Birnessite Mn8O14:5H2O + 4 H+ = 3 MnO4-2 + 5 Mn+2 + 7 H2O log_k -85.5463 - -delta_H 0 # Not possible to calculate enthalpy of reaction Birnessite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Birnessite +# Enthalpy of formation: 0 kcal/mol Bischofite MgCl2:6H2O = Mg+2 + 2 Cl- + 6 H2O log_k 4.3923 - -delta_H 0 # Not possible to calculate enthalpy of reaction Bischofite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Bischofite +# Enthalpy of formation: 0 kcal/mol Bixbyite Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O log_k -0.9655 - -delta_H -190.545 kJ/mol # Calculated enthalpy of reaction Bixbyite -# Enthalpy of formation: -958.971 kJ/mol + -delta_H -190.545 kJ/mol # Calculated enthalpy of reaction Bixbyite +# Enthalpy of formation: -958.971 kJ/mol -analytic -1.16e+2 -2.8056e-3 1.3418e+4 2.8639e+1 2.0941e+2 # -Range: 0-300 Bloedite Na2Mg(SO4)2:4H2O = Mg+2 + 2 Na+ + 2 SO4-2 + 4 H2O log_k -2.4777 - -delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite +# Enthalpy of formation: 0 kcal/mol Boehmite AlO2H + 3 H+ = Al+3 + 2 H2O log_k 7.5642 - -delta_H -113.282 kJ/mol # Calculated enthalpy of reaction Boehmite -# Enthalpy of formation: -238.24 kcal/mol + -delta_H -113.282 kJ/mol # Calculated enthalpy of reaction Boehmite +# Enthalpy of formation: -238.24 kcal/mol -analytic -1.2196e+2 -3.1138e-2 8.8643e+3 4.4075e+1 1.3835e+2 # -Range: 0-300 Boltwoodite K(H3O)(UO2)SiO4 + 3 H+ = K+ + SiO2 + UO2+2 + 3 H2O log_k 14.8857 - -delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite +# Enthalpy of formation: 0 kcal/mol Boltwoodite-Na Na.7K.3(H3O)(UO2)SiO4:H2O + 3 H+ = 0.3 K+ + 0.7 Na+ + SiO2 + UO2+2 + 4 H2O log_k 14.5834 - -delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite-Na -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite-Na +# Enthalpy of formation: 0 kcal/mol Borax Na2(B4O5(OH)4):8H2O + 2 H+ = 2 Na+ + 4 B(OH)3 + 5 H2O log_k 12.0395 - -delta_H 80.5145 kJ/mol # Calculated enthalpy of reaction Borax -# Enthalpy of formation: -6288.44 kJ/mol + -delta_H 80.5145 kJ/mol # Calculated enthalpy of reaction Borax +# Enthalpy of formation: -6288.44 kJ/mol -analytic 7.8374e+1 1.9328e-2 -5.3279e+3 -2.1914e+1 -8.316e+1 # -Range: 0-300 Boric_acid B(OH)3 = B(OH)3 log_k -0.1583 - -delta_H 20.2651 kJ/mol # Calculated enthalpy of reaction Boric_acid -# Enthalpy of formation: -1094.8 kJ/mol + -delta_H 20.2651 kJ/mol # Calculated enthalpy of reaction Boric_acid +# Enthalpy of formation: -1094.8 kJ/mol -analytic 3.9122e+1 6.4058e-3 -2.2525e+3 -1.3592e+1 -3.516e+1 # -Range: 0-300 Bornite Cu5FeS4 + 4 H+ = Cu+2 + Fe+2 + 4 Cu+ + 4 HS- log_k -102.4369 - -delta_H 530.113 kJ/mol # Calculated enthalpy of reaction Bornite -# Enthalpy of formation: -79.922 kcal/mol + -delta_H 530.113 kJ/mol # Calculated enthalpy of reaction Bornite +# Enthalpy of formation: -79.922 kcal/mol -analytic -7.0495e+2 -2.0082e-1 -9.1376e+3 2.8004e+2 -1.4238e+2 # -Range: 0-300 Brezinaite Cr3S4 + 4 H+ = Cr+2 + 2 Cr+3 + 4 HS- log_k 2.7883 - -delta_H -216.731 kJ/mol # Calculated enthalpy of reaction Brezinaite -# Enthalpy of formation: -111.9 kcal/mol + -delta_H -216.731 kJ/mol # Calculated enthalpy of reaction Brezinaite +# Enthalpy of formation: -111.9 kcal/mol -analytic -7.0528e+1 -3.6568e-2 1.0598e+4 1.9665e+1 1.8e+2 # -Range: 0-200 Brochantite Cu4(SO4)(OH)6 + 6 H+ = SO4-2 + 4 Cu+2 + 6 H2O log_k 15.4363 - -delta_H -163.158 kJ/mol # Calculated enthalpy of reaction Brochantite -# Enthalpy of formation: -2198.72 kJ/mol + -delta_H -163.158 kJ/mol # Calculated enthalpy of reaction Brochantite +# Enthalpy of formation: -2198.72 kJ/mol -analytic -2.3609e+2 -3.9046e-2 1.597e+4 8.4701e+1 2.7127e+2 # -Range: 0-200 Bromellite BeO + 2 H+ = Be+2 + H2O log_k 1.1309 - -delta_H -59.2743 kJ/mol # Calculated enthalpy of reaction Bromellite -# Enthalpy of formation: -609.4 kJ/mol + -delta_H -59.2743 kJ/mol # Calculated enthalpy of reaction Bromellite +# Enthalpy of formation: -609.4 kJ/mol -analytic 1.479e+2 -4.6004e-1 -3.2577e+4 4.0273e+1 -5.0837e+2 # -Range: 0-300 Brucite Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O log_k 16.298 - -delta_H -111.34 kJ/mol # Calculated enthalpy of reaction Brucite -# Enthalpy of formation: -221.39 kcal/mol + -delta_H -111.34 kJ/mol # Calculated enthalpy of reaction Brucite +# Enthalpy of formation: -221.39 kcal/mol -analytic -1.028e+2 -1.9759e-2 9.018e+3 3.8282e+1 1.4075e+2 # -Range: 0-300 Brushite CaHPO4:2H2O = Ca+2 + HPO4-2 + 2 H2O log_k 6.55 - -delta_H 0 # Not possible to calculate enthalpy of reaction Brushite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Brushite +# Enthalpy of formation: 0 kcal/mol Bunsenite NiO + 2 H+ = H2O + Ni+2 log_k 12.4719 - -delta_H -100.069 kJ/mol # Calculated enthalpy of reaction Bunsenite -# Enthalpy of formation: -57.3 kcal/mol + -delta_H -100.069 kJ/mol # Calculated enthalpy of reaction Bunsenite +# Enthalpy of formation: -57.3 kcal/mol -analytic -8.1664e+1 -1.9796e-2 7.4064e+3 3.0385e+1 1.1559e+2 # -Range: 0-300 Burkeite Na6CO3(SO4)2 + H+ = HCO3- + 2 SO4-2 + 6 Na+ log_k 9.4866 - -delta_H 0 # Not possible to calculate enthalpy of reaction Burkeite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Burkeite +# Enthalpy of formation: 0 kcal/mol C C + H2O + O2 = H+ + HCO3- log_k 64.1735 - -delta_H -391.961 kJ/mol # Calculated enthalpy of reaction C -# Enthalpy of formation: 0 kcal/mol + -delta_H -391.961 kJ/mol # Calculated enthalpy of reaction C +# Enthalpy of formation: 0 kcal/mol -analytic -3.5556e+1 -3.3691e-2 1.9774e+4 1.7548e+1 3.0856e+2 # -Range: 0-300 Ca Ca + 2 H+ + 0.5 O2 = Ca+2 + H2O log_k 139.8465 - -delta_H -822.855 kJ/mol # Calculated enthalpy of reaction Ca -# Enthalpy of formation: 0 kJ/mol + -delta_H -822.855 kJ/mol # Calculated enthalpy of reaction Ca +# Enthalpy of formation: 0 kJ/mol -analytic -1.1328e+2 -2.6554e-2 4.7638e+4 4.1989e+1 -2.3545e+5 # -Range: 0-300 Ca-Al_Pyroxene CaAl2SiO6 + 8 H+ = Ca+2 + SiO2 + 2 Al+3 + 4 H2O log_k 35.9759 - -delta_H -361.548 kJ/mol # Calculated enthalpy of reaction Ca-Al_Pyroxene -# Enthalpy of formation: -783.793 kcal/mol + -delta_H -361.548 kJ/mol # Calculated enthalpy of reaction Ca-Al_Pyroxene +# Enthalpy of formation: -783.793 kcal/mol -analytic -1.4664e+2 -5.0409e-2 2.1045e+4 5.1318e+1 3.2843e+2 # -Range: 0-300 Ca2Al2O5:8H2O Ca2Al2O5:8H2O + 10 H+ = 2 Al+3 + 2 Ca+2 + 13 H2O log_k 59.5687 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Al2O5:8H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Al2O5:8H2O +# Enthalpy of formation: 0 kcal/mol Ca2Cl2(OH)2:H2O Ca2Cl2(OH)2:H2O + 2 H+ = 2 Ca+2 + 2 Cl- + 3 H2O log_k 26.2901 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Cl2(OH)2:H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Cl2(OH)2:H2O +# Enthalpy of formation: 0 kcal/mol Ca2V2O7 Ca2V2O7 + H2O = 2 Ca+2 + 2 H+ + 2 VO4-3 log_k -39.7129 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2V2O7 -# Enthalpy of formation: -3083.46 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2V2O7 +# Enthalpy of formation: -3083.46 kJ/mol Ca3(AsO4)2 Ca3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Ca+2 log_k 17.816 - -delta_H -149.956 kJ/mol # Calculated enthalpy of reaction Ca3(AsO4)2 -# Enthalpy of formation: -3298.41 kJ/mol + -delta_H -149.956 kJ/mol # Calculated enthalpy of reaction Ca3(AsO4)2 +# Enthalpy of formation: -3298.41 kJ/mol -analytic -1.4011e+2 -4.2945e-2 1.0981e+4 5.4107e+1 1.8652e+2 # -Range: 0-200 Ca3Al2O6 Ca3Al2O6 + 12 H+ = 2 Al+3 + 3 Ca+2 + 6 H2O log_k 113.046 - -delta_H -833.336 kJ/mol # Calculated enthalpy of reaction Ca3Al2O6 -# Enthalpy of formation: -857.492 kcal/mol + -delta_H -833.336 kJ/mol # Calculated enthalpy of reaction Ca3Al2O6 +# Enthalpy of formation: -857.492 kcal/mol -analytic -2.7163e+2 -5.2897e-2 5.0815e+4 9.2946e+1 8.63e+2 # -Range: 0-200 Ca3V2O8 Ca3V2O8 = 2 VO4-3 + 3 Ca+2 log_k -18.3234 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca3V2O8 -# Enthalpy of formation: -3778.1 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca3V2O8 +# Enthalpy of formation: -3778.1 kJ/mol Ca4Al2Fe2O10 Ca4Al2Fe2O10 + 20 H+ = 2 Al+3 + 2 Fe+3 + 4 Ca+2 + 10 H2O log_k 140.505 - -delta_H -1139.86 kJ/mol # Calculated enthalpy of reaction Ca4Al2Fe2O10 -# Enthalpy of formation: -1211 kcal/mol + -delta_H -1139.86 kJ/mol # Calculated enthalpy of reaction Ca4Al2Fe2O10 +# Enthalpy of formation: -1211 kcal/mol -analytic -4.1808e+2 -8.2787e-2 7.0288e+4 1.4043e+2 1.1937e+3 # -Range: 0-200 Ca4Al2O7:13H2O Ca4Al2O7:13H2O + 14 H+ = 2 Al+3 + 4 Ca+2 + 20 H2O log_k 107.2537 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:13H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:13H2O +# Enthalpy of formation: 0 kcal/mol Ca4Al2O7:19H2O Ca4Al2O7:19H2O + 14 H+ = 2 Al+3 + 4 Ca+2 + 26 H2O log_k 103.6812 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:19H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:19H2O +# Enthalpy of formation: 0 kcal/mol Ca4Cl2(OH)6:13H2O Ca4Cl2(OH)6:13H2O + 6 H+ = 2 Cl- + 4 Ca+2 + 19 H2O log_k 68.3283 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Cl2(OH)6:13H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Cl2(OH)6:13H2O +# Enthalpy of formation: 0 kcal/mol CaAl2O4 CaAl2O4 + 8 H+ = Ca+2 + 2 Al+3 + 4 H2O log_k 46.9541 - -delta_H -436.952 kJ/mol # Calculated enthalpy of reaction CaAl2O4 -# Enthalpy of formation: -555.996 kcal/mol + -delta_H -436.952 kJ/mol # Calculated enthalpy of reaction CaAl2O4 +# Enthalpy of formation: -555.996 kcal/mol -analytic -3.0378e+2 -7.9356e-2 3.0096e+4 1.1049e+2 4.6971e+2 # -Range: 0-300 CaAl2O4:10H2O CaAl2O4:10H2O + 8 H+ = Ca+2 + 2 Al+3 + 14 H2O log_k 37.9946 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaAl2O4:10H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CaAl2O4:10H2O +# Enthalpy of formation: 0 kcal/mol CaAl4O7 CaAl4O7 + 14 H+ = Ca+2 + 4 Al+3 + 7 H2O log_k 68.6138 - -delta_H -718.464 kJ/mol # Calculated enthalpy of reaction CaAl4O7 -# Enthalpy of formation: -951.026 kcal/mol + -delta_H -718.464 kJ/mol # Calculated enthalpy of reaction CaAl4O7 +# Enthalpy of formation: -951.026 kcal/mol -analytic -3.1044e+2 -6.7078e-2 4.4566e+4 1.0085e+2 7.5689e+2 # -Range: 0-200 CaSO4:0.5H2O(beta) CaSO4:0.5H2O = 0.5 H2O + Ca+2 + SO4-2 log_k -3.4934 - -delta_H -20.804 kJ/mol # Calculated enthalpy of reaction CaSO4:0.5H2O(beta) -# Enthalpy of formation: -1574.8 kJ/mol + -delta_H -20.804 kJ/mol # Calculated enthalpy of reaction CaSO4:0.5H2O(beta) +# Enthalpy of formation: -1574.8 kJ/mol -analytic -2.3054e+2 -8.2832e-2 5.9132e+3 9.3705e+1 9.2338e+1 # -Range: 0-300 CaSeO3:2H2O CaSeO3:2H2O = Ca+2 + SeO3-2 + 2 H2O log_k -4.6213 - -delta_H -14.1963 kJ/mol # Calculated enthalpy of reaction CaSeO3:2H2O -# Enthalpy of formation: -384.741 kcal/mol + -delta_H -14.1963 kJ/mol # Calculated enthalpy of reaction CaSeO3:2H2O +# Enthalpy of formation: -384.741 kcal/mol -analytic -4.1771e+1 -2.0735e-2 9.787e+2 1.618e+1 1.6634e+1 # -Range: 0-200 CaSeO4 CaSeO4 = Ca+2 + SeO4-2 log_k -3.09 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaSeO4 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CaSeO4 +# Enthalpy of formation: 0 kcal/mol CaUO4 CaUO4 + 4 H+ = Ca+2 + UO2+2 + 2 H2O log_k 15.942 - -delta_H -131.46 kJ/mol # Calculated enthalpy of reaction CaUO4 -# Enthalpy of formation: -2002.3 kJ/mol + -delta_H -131.46 kJ/mol # Calculated enthalpy of reaction CaUO4 +# Enthalpy of formation: -2002.3 kJ/mol -analytic -8.7902e+1 -1.981e-2 9.2354e+3 3.1832e+1 1.4414e+2 # -Range: 0-300 CaV2O6 CaV2O6 + 2 H2O = Ca+2 + 2 VO4-3 + 4 H+ log_k -51.3617 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaV2O6 -# Enthalpy of formation: -2329.34 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CaV2O6 +# Enthalpy of formation: -2329.34 kJ/mol CaZrO3 CaZrO3 + 4 H+ = Ca+2 + H2O + Zr(OH)2+2 log_k -148.5015 - -delta_H 801.282 kJ/mol # Calculated enthalpy of reaction CaZrO3 -# Enthalpy of formation: -650.345 kcal/mol + -delta_H 801.282 kJ/mol # Calculated enthalpy of reaction CaZrO3 +# Enthalpy of formation: -650.345 kcal/mol -analytic -7.7908e+1 -1.4388e-2 -3.9635e+4 2.6932e+1 -6.7303e+2 # -Range: 0-200 Cadmoselite CdSe = Cd+2 + Se-2 log_k -33.8428 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cadmoselite -# Enthalpy of formation: -34.6 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cadmoselite +# Enthalpy of formation: -34.6 kcal/mol -analytic -5.3432e+1 -1.3973e-2 -5.8989e+3 1.7591e+1 -9.2031e+1 # -Range: 0-300 Calcite CaCO3 + H+ = Ca+2 + HCO3- log_k 1.8487 - -delta_H -25.7149 kJ/mol # Calculated enthalpy of reaction Calcite -# Enthalpy of formation: -288.552 kcal/mol + -delta_H -25.7149 kJ/mol # Calculated enthalpy of reaction Calcite +# Enthalpy of formation: -288.552 kcal/mol -analytic -1.4978e+2 -4.837e-2 4.8974e+3 6.0458e+1 7.6464e+1 # -Range: 0-300 Calomel Hg2Cl2 = Hg2+2 + 2 Cl- log_k -17.8241 - -delta_H 98.0267 kJ/mol # Calculated enthalpy of reaction Calomel -# Enthalpy of formation: -265.37 kJ/mol + -delta_H 98.0267 kJ/mol # Calculated enthalpy of reaction Calomel +# Enthalpy of formation: -265.37 kJ/mol -analytic -4.8868e+1 -2.554e-2 -2.8439e+3 1.9475e+1 -4.8277e+1 # -Range: 0-200 Carnallite KMgCl3:6H2O = K+ + Mg+2 + 3 Cl- + 6 H2O log_k 4.2721 - -delta_H 0 # Not possible to calculate enthalpy of reaction Carnallite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Carnallite +# Enthalpy of formation: 0 kcal/mol Carnotite K2(UO2)2(VO4)2 = 2 K+ + 2 UO2+2 + 2 VO4-3 log_k -56.3811 - -delta_H 0 # Not possible to calculate enthalpy of reaction Carnotite -# Enthalpy of formation: -1173.9 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Carnotite +# Enthalpy of formation: -1173.9 kJ/mol Cassiterite SnO2 + 2 H+ = 0.5 O2 + H2O + Sn+2 log_k -46.1203 - -delta_H 280.048 kJ/mol # Calculated enthalpy of reaction Cassiterite -# Enthalpy of formation: -138.8 kcal/mol + -delta_H 280.048 kJ/mol # Calculated enthalpy of reaction Cassiterite +# Enthalpy of formation: -138.8 kcal/mol -analytic -8.9264e+1 -1.5743e-2 -1.1497e+4 3.4917e+1 -1.7937e+2 # -Range: 0-300 Cattierite CoS2 = Co+2 + S2-2 log_k -29.9067 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cattierite -# Enthalpy of formation: -36.589 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cattierite +# Enthalpy of formation: -36.589 kcal/mol -analytic -2.197e+2 -7.8585e-2 -1.9592e+3 8.8809e+1 -3.0507e+1 # -Range: 0-300 Cd Cd + 2 H+ + 0.5 O2 = Cd+2 + H2O log_k 56.6062 - -delta_H -355.669 kJ/mol # Calculated enthalpy of reaction Cd -# Enthalpy of formation: 0 kJ/mol + -delta_H -355.669 kJ/mol # Calculated enthalpy of reaction Cd +# Enthalpy of formation: 0 kJ/mol -analytic -7.2027e+1 -2.025e-2 2.0474e+4 2.6814e+1 -3.2348e+4 # -Range: 0-300 Cd(BO2)2 Cd(BO2)2 + 2 H+ + 2 H2O = Cd+2 + 2 B(OH)3 log_k 9.8299 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(BO2)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(BO2)2 +# Enthalpy of formation: 0 kcal/mol Cd(IO3)2 Cd(IO3)2 = Cd+2 + 2 IO3- log_k -7.5848 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(IO3)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(IO3)2 +# Enthalpy of formation: 0 kcal/mol Cd(OH)2 Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O log_k 13.7382 - -delta_H -87.0244 kJ/mol # Calculated enthalpy of reaction Cd(OH)2 -# Enthalpy of formation: -560.55 kJ/mol + -delta_H -87.0244 kJ/mol # Calculated enthalpy of reaction Cd(OH)2 +# Enthalpy of formation: -560.55 kJ/mol -analytic -7.7001e+1 -6.9251e-3 7.4684e+3 2.738e+1 1.2685e+2 # -Range: 0-200 Cd(OH)Cl Cd(OH)Cl + H+ = Cd+2 + Cl- + H2O log_k 3.5435 - -delta_H -30.3888 kJ/mol # Calculated enthalpy of reaction Cd(OH)Cl -# Enthalpy of formation: -498.427 kJ/mol + -delta_H -30.3888 kJ/mol # Calculated enthalpy of reaction Cd(OH)Cl +# Enthalpy of formation: -498.427 kJ/mol -analytic -4.5477e+1 -1.5809e-2 2.5333e+3 1.8279e+1 4.3035e+1 # -Range: 0-200 Cd3(AsO4)2 Cd3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Cd+2 log_k 4.0625 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(AsO4)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(AsO4)2 +# Enthalpy of formation: 0 kcal/mol Cd3(PO4)2 Cd3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Cd+2 log_k -7.8943 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(PO4)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(PO4)2 +# Enthalpy of formation: 0 kcal/mol Cd3(SO4)(OH)4 Cd3(SO4)(OH)4 + 4 H+ = SO4-2 + 3 Cd+2 + 4 H2O log_k 22.5735 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)(OH)4 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)(OH)4 +# Enthalpy of formation: 0 kcal/mol Cd3(SO4)2(OH)2 Cd3(SO4)2(OH)2 + 2 H+ = 2 H2O + 2 SO4-2 + 3 Cd+2 log_k 6.718 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)2(OH)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)2(OH)2 +# Enthalpy of formation: 0 kcal/mol CdBr2 CdBr2 = Cd+2 + 2 Br- log_k -1.847 - -delta_H -2.67548 kJ/mol # Calculated enthalpy of reaction CdBr2 -# Enthalpy of formation: -316.229 kJ/mol + -delta_H -2.67548 kJ/mol # Calculated enthalpy of reaction CdBr2 +# Enthalpy of formation: -316.229 kJ/mol -analytic 1.3056e+0 -2.0628e-2 -1.3318e+3 3.0126e+0 -2.2616e+1 # -Range: 0-200 CdBr2:4H2O CdBr2:4H2O = Cd+2 + 2 Br- + 4 H2O log_k -2.3378 - -delta_H 30.2812 kJ/mol # Calculated enthalpy of reaction CdBr2:4H2O -# Enthalpy of formation: -1492.54 kJ/mol + -delta_H 30.2812 kJ/mol # Calculated enthalpy of reaction CdBr2:4H2O +# Enthalpy of formation: -1492.54 kJ/mol -analytic -1.0038e+2 -2.1045e-2 1.6896e+3 3.9864e+1 2.8726e+1 # -Range: 0-200 CdCl2 CdCl2 = Cd+2 + 2 Cl- log_k -0.6474 - -delta_H -18.5391 kJ/mol # Calculated enthalpy of reaction CdCl2 -# Enthalpy of formation: -391.518 kJ/mol + -delta_H -18.5391 kJ/mol # Calculated enthalpy of reaction CdCl2 +# Enthalpy of formation: -391.518 kJ/mol -analytic -1.523e+1 -2.4574e-2 -8.1017e+1 8.9599e+0 -1.3702e+0 # -Range: 0-200 CdCl2(NH3)2 CdCl2(NH3)2 = Cd+2 + 2 Cl- + 2 NH3 log_k -8.7864 - -delta_H 63.534 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)2 -# Enthalpy of formation: -636.265 kJ/mol + -delta_H 63.534 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)2 +# Enthalpy of formation: -636.265 kJ/mol -analytic -5.5283e+1 -2.1791e-2 -2.115e+3 2.4279e+1 -3.5896e+1 # -Range: 0-200 CdCl2(NH3)4 CdCl2(NH3)4 = Cd+2 + 2 Cl- + 4 NH3 log_k -6.8044 - -delta_H 81.7931 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)4 -# Enthalpy of formation: -817.198 kJ/mol + -delta_H 81.7931 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)4 +# Enthalpy of formation: -817.198 kJ/mol -analytic -9.5682e+1 -1.8853e-2 -8.3875e+2 3.9322e+1 -1.421e+1 # -Range: 0-200 CdCl2(NH3)6 CdCl2(NH3)6 = Cd+2 + 2 Cl- + 6 NH3 log_k -4.7524 - -delta_H 97.2971 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)6 -# Enthalpy of formation: -995.376 kJ/mol + -delta_H 97.2971 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)6 +# Enthalpy of formation: -995.376 kJ/mol -analytic -1.3662e+2 -1.5941e-2 5.8572e+2 5.4415e+1 9.9937e+0 # -Range: 0-200 CdCl2:H2O CdCl2:H2O = Cd+2 + H2O + 2 Cl- log_k -1.6747 - -delta_H -7.44943 kJ/mol # Calculated enthalpy of reaction CdCl2:H2O -# Enthalpy of formation: -688.446 kJ/mol + -delta_H -7.44943 kJ/mol # Calculated enthalpy of reaction CdCl2:H2O +# Enthalpy of formation: -688.446 kJ/mol -analytic -4.1097e+1 -2.4685e-2 5.2687e+2 1.8188e+1 8.9615e+0 # -Range: 0-200 CdCr2O4 CdCr2O4 + 8 H+ = Cd+2 + 2 Cr+3 + 4 H2O log_k 14.9969 - -delta_H -255.676 kJ/mol # Calculated enthalpy of reaction CdCr2O4 -# Enthalpy of formation: -344.3 kcal/mol + -delta_H -255.676 kJ/mol # Calculated enthalpy of reaction CdCr2O4 +# Enthalpy of formation: -344.3 kcal/mol -analytic -1.7446e+2 -9.1086e-3 1.9223e+4 5.1605e+1 3.265e+2 # -Range: 0-200 CdF2 CdF2 = Cd+2 + 2 F- log_k -1.1464 - -delta_H -46.064 kJ/mol # Calculated enthalpy of reaction CdF2 -# Enthalpy of formation: -700.529 kJ/mol + -delta_H -46.064 kJ/mol # Calculated enthalpy of reaction CdF2 +# Enthalpy of formation: -700.529 kJ/mol -analytic -3.0654e+1 -2.479e-2 1.7893e+3 1.2482e+1 3.0395e+1 # -Range: 0-200 CdI2 CdI2 = Cd+2 + 2 I- log_k -3.4825 - -delta_H 13.7164 kJ/mol # Calculated enthalpy of reaction CdI2 -# Enthalpy of formation: -203.419 kJ/mol + -delta_H 13.7164 kJ/mol # Calculated enthalpy of reaction CdI2 +# Enthalpy of formation: -203.419 kJ/mol -analytic -1.5446e+1 -2.4758e-2 -1.6422e+3 1.0041e+1 -2.7882e+1 # -Range: 0-200 CdS CdS + H+ = Cd+2 + HS- log_k -15.9095 - -delta_H 70.1448 kJ/mol # Calculated enthalpy of reaction CdS -# Enthalpy of formation: -162.151 kJ/mol + -delta_H 70.1448 kJ/mol # Calculated enthalpy of reaction CdS +# Enthalpy of formation: -162.151 kJ/mol -analytic -2.9492e+1 -1.5181e-2 -3.4695e+3 1.2019e+1 -5.8907e+1 # -Range: 0-200 CdSO4 CdSO4 = Cd+2 + SO4-2 log_k -0.1061 - -delta_H -52.1304 kJ/mol # Calculated enthalpy of reaction CdSO4 -# Enthalpy of formation: -933.369 kJ/mol + -delta_H -52.1304 kJ/mol # Calculated enthalpy of reaction CdSO4 +# Enthalpy of formation: -933.369 kJ/mol -analytic 7.7104e+0 -1.7161e-2 8.7067e+2 -2.2763e+0 1.4783e+1 # -Range: 0-200 CdSO4:2.667H2O CdSO4:2.667H2O = Cd+2 + SO4-2 + 2.667 H2O log_k -1.8015 - -delta_H -18.5302 kJ/mol # Calculated enthalpy of reaction CdSO4:2.667H2O -# Enthalpy of formation: -1729.3 kJ/mol + -delta_H -18.5302 kJ/mol # Calculated enthalpy of reaction CdSO4:2.667H2O +# Enthalpy of formation: -1729.3 kJ/mol -analytic -5.0331e+1 -1.4983e-2 2.0271e+3 1.8665e+1 3.444e+1 # -Range: 0-200 CdSO4:H2O CdSO4:H2O = Cd+2 + H2O + SO4-2 log_k -1.6529 - -delta_H -31.6537 kJ/mol # Calculated enthalpy of reaction CdSO4:H2O -# Enthalpy of formation: -1239.68 kJ/mol + -delta_H -31.6537 kJ/mol # Calculated enthalpy of reaction CdSO4:H2O +# Enthalpy of formation: -1239.68 kJ/mol -analytic -1.7142e+1 -1.7295e-2 9.9184e+2 6.9943e+0 1.6849e+1 # -Range: 0-200 CdSeO3 CdSeO3 = Cd+2 + SeO3-2 log_k -8.8086 - -delta_H -9.92156 kJ/mol # Calculated enthalpy of reaction CdSeO3 -# Enthalpy of formation: -575.169 kJ/mol + -delta_H -9.92156 kJ/mol # Calculated enthalpy of reaction CdSeO3 +# Enthalpy of formation: -575.169 kJ/mol -analytic 7.1762e+0 -1.8892e-2 -1.468e+3 -2.1984e+0 -2.4932e+1 # -Range: 0-200 CdSeO4 CdSeO4 = Cd+2 + SeO4-2 log_k -2.2132 - -delta_H -41.9836 kJ/mol # Calculated enthalpy of reaction CdSeO4 -# Enthalpy of formation: -633.063 kJ/mol + -delta_H -41.9836 kJ/mol # Calculated enthalpy of reaction CdSeO4 +# Enthalpy of formation: -633.063 kJ/mol -analytic -4.9901e+0 -1.9755e-2 7.3162e+2 2.5063e+0 1.2426e+1 # -Range: 0-200 CdSiO3 CdSiO3 + 2 H+ = Cd+2 + H2O + SiO2 log_k 7.5136 - -delta_H -50.3427 kJ/mol # Calculated enthalpy of reaction CdSiO3 -# Enthalpy of formation: -1189.09 kJ/mol + -delta_H -50.3427 kJ/mol # Calculated enthalpy of reaction CdSiO3 +# Enthalpy of formation: -1189.09 kJ/mol -analytic 2.6419e+2 6.2488e-2 -5.3518e+3 -1.0401e+2 -9.0973e+1 # -Range: 0-200 Ce Ce + 3 H+ + 0.75 O2 = Ce+3 + 1.5 H2O log_k 182.9563 - -delta_H -1120.06 kJ/mol # Calculated enthalpy of reaction Ce -# Enthalpy of formation: 0 kJ/mol + -delta_H -1120.06 kJ/mol # Calculated enthalpy of reaction Ce +# Enthalpy of formation: 0 kJ/mol -analytic -5.1017e+1 -2.6149e-2 5.8511e+4 1.8382e+1 9.1302e+2 # -Range: 0-300 Ce(OH)3 Ce(OH)3 + 3 H+ = Ce+3 + 3 H2O log_k 19.8852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3 +# Enthalpy of formation: 0 kcal/mol Ce(OH)3(am) Ce(OH)3 + 3 H+ = Ce+3 + 3 H2O log_k 21.1852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3(am) +# Enthalpy of formation: 0 kcal/mol Ce2(CO3)3:8H2O Ce2(CO3)3:8H2O + 3 H+ = 2 Ce+3 + 3 HCO3- + 8 H2O log_k -4.1136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(CO3)3:8H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(CO3)3:8H2O +# Enthalpy of formation: 0 kcal/mol Ce2O3 Ce2O3 + 6 H+ = 2 Ce+3 + 3 H2O log_k 62.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2O3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2O3 +# Enthalpy of formation: 0 kcal/mol Ce3(PO4)4 Ce3(PO4)4 + 4 H+ = 3 Ce+4 + 4 HPO4-2 log_k -40.8127 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(PO4)4 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(PO4)4 +# Enthalpy of formation: 0 kcal/mol CeF3:.5H2O CeF3:.5H2O = 0.5 H2O + Ce+3 + 3 F- log_k -18.8 - -delta_H 0 # Not possible to calculate enthalpy of reaction CeF3:.5H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CeF3:.5H2O +# Enthalpy of formation: 0 kcal/mol CeO2 CeO2 + 4 H+ = Ce+4 + 2 H2O log_k -8.16 - -delta_H 0 # Not possible to calculate enthalpy of reaction CeO2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CeO2 +# Enthalpy of formation: 0 kcal/mol CePO4:10H2O CePO4:10H2O + H+ = Ce+3 + HPO4-2 + 10 H2O log_k -12.2782 - -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4:10H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4:10H2O +# Enthalpy of formation: 0 kcal/mol Celadonite KMgAlSi4O10(OH)2 + 6 H+ = Al+3 + K+ + Mg+2 + 4 H2O + 4 SiO2 log_k 7.4575 - -delta_H -74.3957 kJ/mol # Calculated enthalpy of reaction Celadonite -# Enthalpy of formation: -1394.9 kcal/mol + -delta_H -74.3957 kJ/mol # Calculated enthalpy of reaction Celadonite +# Enthalpy of formation: -1394.9 kcal/mol -analytic -3.3097e+1 1.7989e-2 1.8919e+4 -2.1219e+0 -2.0588e+6 # -Range: 0-300 Celestite SrSO4 = SO4-2 + Sr+2 log_k -5.6771 - -delta_H -7.40568 kJ/mol # Calculated enthalpy of reaction Celestite -# Enthalpy of formation: -347.3 kcal/mol + -delta_H -7.40568 kJ/mol # Calculated enthalpy of reaction Celestite +# Enthalpy of formation: -347.3 kcal/mol -analytic -1.9063e+2 -7.4552e-2 3.905e+3 7.8416e+1 6.0991e+1 # -Range: 0-300 Cerussite PbCO3 + H+ = HCO3- + Pb+2 log_k -3.2091 - -delta_H 13.8992 kJ/mol # Calculated enthalpy of reaction Cerussite -# Enthalpy of formation: -168 kcal/mol + -delta_H 13.8992 kJ/mol # Calculated enthalpy of reaction Cerussite +# Enthalpy of formation: -168 kcal/mol -analytic -1.2887e+2 -4.4372e-2 2.2336e+3 5.3091e+1 3.4891e+1 # -Range: 0-300 Chalcanthite CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O log_k -2.6215 - -delta_H 6.57556 kJ/mol # Calculated enthalpy of reaction Chalcanthite -# Enthalpy of formation: -2279.68 kJ/mol + -delta_H 6.57556 kJ/mol # Calculated enthalpy of reaction Chalcanthite +# Enthalpy of formation: -2279.68 kJ/mol -analytic -1.1262e+2 -1.5544e-2 3.6176e+3 4.142e+1 6.1471e+1 # -Range: 0-200 Chalcedony SiO2 = SiO2 log_k -3.7281 - -delta_H 31.4093 kJ/mol # Calculated enthalpy of reaction Chalcedony -# Enthalpy of formation: -217.282 kcal/mol + -delta_H 31.4093 kJ/mol # Calculated enthalpy of reaction Chalcedony +# Enthalpy of formation: -217.282 kcal/mol -analytic -9.0068e+0 9.3241e-3 4.0535e+3 -1.083e+0 -7.5077e+5 # -Range: 0-300 Chalcocite Cu2S + H+ = HS- + 2 Cu+ log_k -34.7342 - -delta_H 206.748 kJ/mol # Calculated enthalpy of reaction Chalcocite -# Enthalpy of formation: -19 kcal/mol + -delta_H 206.748 kJ/mol # Calculated enthalpy of reaction Chalcocite +# Enthalpy of formation: -19 kcal/mol -analytic -1.3703e+2 -4.0727e-2 -7.1694e+3 5.5963e+1 -1.1183e+2 # -Range: 0-300 Chalcocyanite CuSO4 = Cu+2 + SO4-2 log_k 2.9239 - -delta_H -72.5128 kJ/mol # Calculated enthalpy of reaction Chalcocyanite -# Enthalpy of formation: -771.4 kJ/mol + -delta_H -72.5128 kJ/mol # Calculated enthalpy of reaction Chalcocyanite +# Enthalpy of formation: -771.4 kJ/mol -analytic 5.8173e+0 -1.6933e-2 2.0097e+3 -1.8583e+0 3.4126e+1 # -Range: 0-200 Chalcopyrite CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS- log_k -32.5638 - -delta_H 127.206 kJ/mol # Calculated enthalpy of reaction Chalcopyrite -# Enthalpy of formation: -44.453 kcal/mol + -delta_H 127.206 kJ/mol # Calculated enthalpy of reaction Chalcopyrite +# Enthalpy of formation: -44.453 kcal/mol -analytic -3.1575e+2 -9.8947e-2 8.34e+2 1.2522e+2 1.3106e+1 # -Range: 0-300 Chamosite-7A Fe2Al2SiO5(OH)4 + 10 H+ = SiO2 + 2 Al+3 + 2 Fe+2 + 7 H2O log_k 32.8416 - -delta_H -364.213 kJ/mol # Calculated enthalpy of reaction Chamosite-7A -# Enthalpy of formation: -902.407 kcal/mol + -delta_H -364.213 kJ/mol # Calculated enthalpy of reaction Chamosite-7A +# Enthalpy of formation: -902.407 kcal/mol -analytic -2.5581e+2 -7.089e-2 2.4619e+4 9.1789e+1 3.8424e+2 # -Range: 0-300 Chlorargyrite AgCl = Ag+ + Cl- log_k -9.7453 - -delta_H 65.739 kJ/mol # Calculated enthalpy of reaction Chlorargyrite -# Enthalpy of formation: -30.37 kcal/mol + -delta_H 65.739 kJ/mol # Calculated enthalpy of reaction Chlorargyrite +# Enthalpy of formation: -30.37 kcal/mol -analytic -9.6834e+1 -3.4624e-2 -1.182e+3 4.0962e+1 -1.8415e+1 # -Range: 0-300 Chloromagnesite MgCl2 = Mg+2 + 2 Cl- log_k 21.8604 - -delta_H -158.802 kJ/mol # Calculated enthalpy of reaction Chloromagnesite -# Enthalpy of formation: -641.317 kJ/mol + -delta_H -158.802 kJ/mol # Calculated enthalpy of reaction Chloromagnesite +# Enthalpy of formation: -641.317 kJ/mol -analytic -2.364e+2 -8.2017e-2 1.348e+4 9.5963e+1 2.1042e+2 # -Range: 0-300 Chromite FeCr2O4 + 8 H+ = Fe+2 + 2 Cr+3 + 4 H2O log_k 15.1685 - -delta_H -267.755 kJ/mol # Calculated enthalpy of reaction Chromite -# Enthalpy of formation: -1444.83 kJ/mol + -delta_H -267.755 kJ/mol # Calculated enthalpy of reaction Chromite +# Enthalpy of formation: -1444.83 kJ/mol -analytic -1.906e+2 -2.5695e-2 1.9465e+4 5.9865e+1 3.0379e+2 # -Range: 0-300 Chrysocolla CuSiH4O5 + 2 H+ = Cu+2 + SiO2 + 3 H2O log_k 6.2142 - -delta_H 0 # Not possible to calculate enthalpy of reaction Chrysocolla -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Chrysocolla +# Enthalpy of formation: 0 kcal/mol Chrysotile Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O log_k 31.1254 - -delta_H -218.041 kJ/mol # Calculated enthalpy of reaction Chrysotile -# Enthalpy of formation: -1043.12 kcal/mol + -delta_H -218.041 kJ/mol # Calculated enthalpy of reaction Chrysotile +# Enthalpy of formation: -1043.12 kcal/mol -analytic -9.2462e+1 -1.1359e-2 1.8312e+4 2.9289e+1 -6.2342e+5 # -Range: 0-300 Cinnabar HgS + H+ = HS- + Hg+2 log_k -38.9666 - -delta_H 207.401 kJ/mol # Calculated enthalpy of reaction Cinnabar -# Enthalpy of formation: -12.75 kcal/mol + -delta_H 207.401 kJ/mol # Calculated enthalpy of reaction Cinnabar +# Enthalpy of formation: -12.75 kcal/mol -analytic -1.5413e+2 -4.6846e-2 -6.9806e+3 6.1639e+1 -1.0888e+2 # -Range: 0-300 Claudetite As2O3 + 3 H2O = 2 H+ + 2 H2AsO3- log_k -19.7647 - -delta_H 82.3699 kJ/mol # Calculated enthalpy of reaction Claudetite -# Enthalpy of formation: -654.444 kJ/mol + -delta_H 82.3699 kJ/mol # Calculated enthalpy of reaction Claudetite +# Enthalpy of formation: -654.444 kJ/mol -analytic -1.4164e+2 -6.3704e-2 -2.1679e+3 5.9856e+1 -3.3787e+1 # -Range: 0-300 Clausthalite PbSe = Pb+2 + Se-2 log_k -36.2531 - -delta_H 0 # Not possible to calculate enthalpy of reaction Clausthalite -# Enthalpy of formation: -102.9 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Clausthalite +# Enthalpy of formation: -102.9 kJ/mol -analytic -2.6473e+1 -1.0666e-2 -8.554e+3 8.9226e+0 -1.3347e+2 # -Range: 0-300 Clinochalcomenite CuSeO3:2H2O = Cu+2 + SeO3-2 + 2 H2O log_k -6.7873 - -delta_H -31.6645 kJ/mol # Calculated enthalpy of reaction Clinochalcomenite -# Enthalpy of formation: -235.066 kcal/mol + -delta_H -31.6645 kJ/mol # Calculated enthalpy of reaction Clinochalcomenite +# Enthalpy of formation: -235.066 kcal/mol -analytic -4.6465e+1 -1.8071e-2 2.0307e+3 1.5455e+1 3.4499e+1 # -Range: 0-200 Clinochlore-14A Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O log_k 67.2391 - -delta_H -612.379 kJ/mol # Calculated enthalpy of reaction Clinochlore-14A -# Enthalpy of formation: -2116.96 kcal/mol + -delta_H -612.379 kJ/mol # Calculated enthalpy of reaction Clinochlore-14A +# Enthalpy of formation: -2116.96 kcal/mol -analytic -2.0441e+2 -6.2268e-2 3.5388e+4 6.9239e+1 5.5225e+2 # -Range: 0-300 Clinochlore-7A Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O log_k 70.6124 - -delta_H -628.14 kJ/mol # Calculated enthalpy of reaction Clinochlore-7A -# Enthalpy of formation: -2113.2 kcal/mol + -delta_H -628.14 kJ/mol # Calculated enthalpy of reaction Clinochlore-7A +# Enthalpy of formation: -2113.2 kcal/mol -analytic -2.1644e+2 -6.4187e-2 3.6548e+4 7.4123e+1 5.7037e+2 # -Range: 0-300 @@ -11326,54 +11326,54 @@ Clinoptilolite # Na.954K.543Ca.761Mg.124Sr.036Ba.062Mn.002Al3.45F +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 14.5330 SiO2 17.8560 H2O Na.954K.543Ca.761Mg.124Sr.036Ba.062Mn.002Al3.45Fe.017Si14.533O46.922H21.844 + 13.868 H+ = 0.002 Mn+2 + 0.017 Fe+3 + 0.036 Sr+2 + 0.062 Ba+2 + 0.124 Mg+2 + 0.543 K+ + 0.761 Ca+2 + 0.954 Na+ + 3.45 Al+3 + 14.533 SiO2 + 17.856 H2O log_k -9.7861 - -delta_H -20.8784 kJ/mol # Calculated enthalpy of reaction Clinoptilolite -# Enthalpy of formation: -20587.8 kJ/mol + -delta_H -20.8784 kJ/mol # Calculated enthalpy of reaction Clinoptilolite +# Enthalpy of formation: -20587.8 kJ/mol -analytic -1.3213e+0 6.496e-2 5.063e+4 -4.612e+1 -7.4699e+6 # -Range: 0-300 Clinoptilolite-Ca Ca1.7335Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Ca+2 + 3.45 Al+3 + 14.533 SiO2 + 17.856 H2O log_k -7.0095 - -delta_H -74.6745 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Ca -# Enthalpy of formation: -4919.84 kcal/mol + -delta_H -74.6745 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Ca +# Enthalpy of formation: -4919.84 kcal/mol -analytic -4.482e+1 5.3696e-2 5.4878e+4 -3.1459e+1 -7.5491e+6 # -Range: 0-300 Clinoptilolite-Cs Cs3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Cs+ + 14.533 SiO2 + 17.856 H2O log_k -13.0578 - -delta_H 96.9005 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Cs -# Enthalpy of formation: -4949.65 kcal/mol + -delta_H 96.9005 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Cs +# Enthalpy of formation: -4949.65 kcal/mol -analytic -8.4746e+0 7.1997e-2 4.9675e+4 -4.1406e+1 -8.0632e+6 # -Range: 0-300 Clinoptilolite-K K3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 14.533 SiO2 + 17.856 H2O log_k -10.9485 - -delta_H 67.4862 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-K -# Enthalpy of formation: -4937.77 kcal/mol + -delta_H 67.4862 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-K +# Enthalpy of formation: -4937.77 kcal/mol -analytic 1.1697e+1 6.948e-2 4.7718e+4 -4.7442e+1 -7.6907e+6 # -Range: 0-300 Clinoptilolite-NH4 (NH4)3.467Al3.45Fe.017Si14.533O36:10.922H2O + 10.401 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 NH3 + 14.533 SiO2 + 17.856 H2O log_k -42.4791 - -delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-NH4 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-NH4 +# Enthalpy of formation: 0 kcal/mol Clinoptilolite-Na Na3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Na+ + 14.533 SiO2 + 17.856 H2O log_k -7.1363 - -delta_H 2.32824 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Na -# Enthalpy of formation: -4912.36 kcal/mol + -delta_H 2.32824 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Na +# Enthalpy of formation: -4912.36 kcal/mol -analytic -3.4572e+1 6.8377e-2 5.1962e+4 -3.3426e+1 -7.5586e+6 # -Range: 0-300 Clinoptilolite-Sr Sr1.7335Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Sr+2 + 3.45 Al+3 + 14.533 SiO2 + 17.856 H2O log_k -7.1491 - -delta_H -66.2129 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Sr -# Enthalpy of formation: -4925.1 kcal/mol + -delta_H -66.2129 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Sr +# Enthalpy of formation: -4925.1 kcal/mol -analytic 3.2274e+1 6.705e-2 5.088e+4 -5.9597e+1 -7.3876e+6 # -Range: 0-300 @@ -11381,54 +11381,54 @@ Clinoptilolite-dehy # Sr.036Mg.124Ca.761Mn.002Ba.062K.543Na.954Al3.45F +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 6.9340 H2O 14.5330 SiO2 Sr.036Mg.124Ca.761Mn.002Ba.062K.543Na.954Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.002 Mn+2 + 0.017 Fe+3 + 0.036 Sr+2 + 0.062 Ba+2 + 0.124 Mg+2 + 0.543 K+ + 0.761 Ca+2 + 0.954 Na+ + 3.45 Al+3 + 6.934 H2O + 14.533 SiO2 log_k 25.849 - -delta_H -276.592 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy -# Enthalpy of formation: -17210.2 kJ/mol + -delta_H -276.592 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy +# Enthalpy of formation: -17210.2 kJ/mol -analytic -2.0505e+2 6.0155e-2 8.2682e+4 1.5333e+1 -9.1369e+6 # -Range: 0-300 Clinoptilolite-dehy-Ca Ca1.7335Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 1.7335 Ca+2 + 3.45 Al+3 + 6.934 H2O + 14.533 SiO2 log_k 28.6255 - -delta_H -329.278 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Ca -# Enthalpy of formation: -4112.83 kcal/mol + -delta_H -329.278 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Ca +# Enthalpy of formation: -4112.83 kcal/mol -analytic -1.2948e+2 6.5698e-2 8.0229e+4 -1.2812e+1 -8.832e+6 # -Range: 0-300 Clinoptilolite-dehy-Cs Cs3.467Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Cs+ + 6.934 H2O + 14.533 SiO2 log_k 22.5771 - -delta_H -164.837 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Cs -# Enthalpy of formation: -4140.93 kcal/mol + -delta_H -164.837 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Cs +# Enthalpy of formation: -4140.93 kcal/mol -analytic -1.2852e+2 7.9047e-2 7.7262e+4 -1.0422e+1 -9.4504e+6 # -Range: 0-300 Clinoptilolite-dehy-K K3.467Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 6.934 H2O + 14.533 SiO2 log_k 24.6865 - -delta_H -191.289 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-K -# Enthalpy of formation: -4129.76 kcal/mol + -delta_H -191.289 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-K +# Enthalpy of formation: -4129.76 kcal/mol -analytic -1.2241e+2 7.4761e-2 7.6067e+4 -1.1315e+1 -9.1389e+6 # -Range: 0-300 Clinoptilolite-dehy-NH4 (NH4)3.467Al3.45Fe.017Si14.533O36 + 10.401 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 NH3 + 6.934 H2O + 14.533 SiO2 log_k -6.8441 - -delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-dehy-NH4 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-dehy-NH4 +# Enthalpy of formation: 0 kcal/mol Clinoptilolite-dehy-Na Na3.467Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Na+ + 6.934 H2O + 14.533 SiO2 log_k 28.4987 - -delta_H -253.798 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Na -# Enthalpy of formation: -4104.98 kcal/mol + -delta_H -253.798 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Na +# Enthalpy of formation: -4104.98 kcal/mol -analytic -1.4386e+2 7.6846e-2 7.8723e+4 -5.9741e+0 -8.9159e+6 # -Range: 0-300 Clinoptilolite-dehy-Sr Sr1.7335Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 1.7335 Sr+2 + 3.45 Al+3 + 6.934 H2O + 14.533 SiO2 log_k 28.4859 - -delta_H -321.553 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Sr -# Enthalpy of formation: -4117.92 kcal/mol + -delta_H -321.553 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Sr +# Enthalpy of formation: -4117.92 kcal/mol -analytic -1.841e+2 6.0457e-2 8.3626e+4 6.4304e+0 -9.0962e+6 # -Range: 0-300 @@ -11436,8 +11436,8 @@ Clinoptilolite-hy-Ca # Ca1.7335Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 18.5790 H2O Ca1.7335Al3.45Fe.017Si14.533O36:11.645H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Ca+2 + 3.45 Al+3 + 14.533 SiO2 + 18.579 H2O log_k -7.0108 - -delta_H -65.4496 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Ca -# Enthalpy of formation: -4971.44 kcal/mol + -delta_H -65.4496 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Ca +# Enthalpy of formation: -4971.44 kcal/mol -analytic 8.6833e+1 7.152e-2 4.6854e+4 -7.8023e+1 -7.09e+6 # -Range: 0-300 @@ -11445,8 +11445,8 @@ Clinoptilolite-hy-Cs # Cs3.467Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 13.1640 H2O + 14.5330 SiO2 Cs3.467Al3.45Fe.017Si14.533O36:6.23H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Cs+ + 13.164 H2O + 14.533 SiO2 log_k -13.0621 - -delta_H 44.6397 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Cs -# Enthalpy of formation: -4616.61 kcal/mol + -delta_H 44.6397 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Cs +# Enthalpy of formation: -4616.61 kcal/mol -analytic -2.3362e+1 7.4922e-2 5.4544e+4 -4.1092e+1 -8.3387e+6 # -Range: 0-300 @@ -11454,8 +11454,8 @@ Clinoptilolite-hy-K # K3.467Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.4330 H2O + 14.5330 SiO2 K3.467Al3.45Fe.017Si14.533O36:7.499H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 14.433 H2O + 14.533 SiO2 log_k -10.9523 - -delta_H 29.5879 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-K -# Enthalpy of formation: -4694.86 kcal/mol + -delta_H 29.5879 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-K +# Enthalpy of formation: -4694.86 kcal/mol -analytic 1.6223e+1 7.3919e-2 5.0447e+4 -5.279e+1 -7.8484e+6 # -Range: 0-300 @@ -11463,8 +11463,8 @@ Clinoptilolite-hy-Na # Na3.467Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8110 H2O Na3.467Al3.45Fe.017Si14.533O36:10.877H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Na+ + 14.533 SiO2 + 17.811 H2O log_k -7.1384 - -delta_H 1.88166 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Na -# Enthalpy of formation: -4909.18 kcal/mol + -delta_H 1.88166 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Na +# Enthalpy of formation: -4909.18 kcal/mol -analytic -8.4189e+0 7.2018e-2 5.0501e+4 -4.2851e+1 -7.4714e+6 # -Range: 0-300 @@ -11472,1248 +11472,1248 @@ Clinoptilolite-hy-Sr # Sr1.7335Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 20.8270 H2O Sr1.7335Al3.45Fe.017Si14.533O36:13.893H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Sr+2 + 3.45 Al+3 + 14.533 SiO2 + 20.827 H2O log_k -7.1498 - -delta_H -31.6858 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Sr -# Enthalpy of formation: -5136.33 kcal/mol + -delta_H -31.6858 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Sr +# Enthalpy of formation: -5136.33 kcal/mol -analytic 1.0742e-1 5.9065e-2 4.9985e+4 -4.4648e+1 -7.3382e+6 # -Range: 0-300 Clinozoisite Ca2Al3Si3O12(OH) + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O log_k 43.2569 - -delta_H -457.755 kJ/mol # Calculated enthalpy of reaction Clinozoisite -# Enthalpy of formation: -1643.78 kcal/mol + -delta_H -457.755 kJ/mol # Calculated enthalpy of reaction Clinozoisite +# Enthalpy of formation: -1643.78 kcal/mol -analytic -2.869e+1 -3.7056e-2 2.277e+4 3.788e+0 -2.5834e+5 # -Range: 0-300 Co Co + 2 H+ + 0.5 O2 = Co+2 + H2O log_k 52.5307 - -delta_H -337.929 kJ/mol # Calculated enthalpy of reaction Co -# Enthalpy of formation: 0 kJ/mol + -delta_H -337.929 kJ/mol # Calculated enthalpy of reaction Co +# Enthalpy of formation: 0 kJ/mol -analytic -6.2703e+1 -2.0172e-2 1.8888e+4 2.3391e+1 2.9474e+2 # -Range: 0-300 Co(NO3)2 Co(NO3)2 = Co+2 + 2 NO3- log_k 8 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co(NO3)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(NO3)2 +# Enthalpy of formation: 0 kcal/mol Co(OH)2 Co(OH)2 + 2 H+ = Co+2 + 2 H2O log_k 12.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2 +# Enthalpy of formation: 0 kcal/mol Co2SiO4 Co2SiO4 + 4 H+ = SiO2 + 2 Co+2 + 2 H2O log_k 6.6808 - -delta_H -88.6924 kJ/mol # Calculated enthalpy of reaction Co2SiO4 -# Enthalpy of formation: -353.011 kcal/mol + -delta_H -88.6924 kJ/mol # Calculated enthalpy of reaction Co2SiO4 +# Enthalpy of formation: -353.011 kcal/mol -analytic -3.9978e+0 -3.7985e-3 5.1554e+3 -1.5033e+0 -1.61e+5 # -Range: 0-300 Co3(AsO4)2 Co3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Co+2 log_k 8.5318 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co3(AsO4)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Co3(AsO4)2 +# Enthalpy of formation: 0 kcal/mol Co3(PO4)2 Co3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Co+2 log_k -10.0123 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co3(PO4)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Co3(PO4)2 +# Enthalpy of formation: 0 kcal/mol CoCl2 CoCl2 = Co+2 + 2 Cl- log_k 8.2641 - -delta_H -79.5949 kJ/mol # Calculated enthalpy of reaction CoCl2 -# Enthalpy of formation: -312.722 kJ/mol + -delta_H -79.5949 kJ/mol # Calculated enthalpy of reaction CoCl2 +# Enthalpy of formation: -312.722 kJ/mol -analytic -2.2386e+2 -8.0936e-2 8.8631e+3 9.1528e+1 1.3837e+2 # -Range: 0-300 CoCl2:2H2O CoCl2:2H2O = Co+2 + 2 Cl- + 2 H2O log_k 4.6661 - -delta_H -40.7876 kJ/mol # Calculated enthalpy of reaction CoCl2:2H2O -# Enthalpy of formation: -923.206 kJ/mol + -delta_H -40.7876 kJ/mol # Calculated enthalpy of reaction CoCl2:2H2O +# Enthalpy of formation: -923.206 kJ/mol -analytic -5.6411e+1 -2.339e-2 3.0519e+3 2.3361e+1 5.1845e+1 # -Range: 0-200 CoCl2:6H2O CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O log_k 2.6033 - -delta_H 8.32709 kJ/mol # Calculated enthalpy of reaction CoCl2:6H2O -# Enthalpy of formation: -2115.67 kJ/mol + -delta_H 8.32709 kJ/mol # Calculated enthalpy of reaction CoCl2:6H2O +# Enthalpy of formation: -2115.67 kJ/mol -analytic -1.5066e+2 -2.2132e-2 5.0591e+3 5.7743e+1 8.5962e+1 # -Range: 0-200 CoF2 CoF2 = Co+2 + 2 F- log_k -5.1343 - -delta_H -36.6708 kJ/mol # Calculated enthalpy of reaction CoF2 -# Enthalpy of formation: -692.182 kJ/mol + -delta_H -36.6708 kJ/mol # Calculated enthalpy of reaction CoF2 +# Enthalpy of formation: -692.182 kJ/mol -analytic -2.5667e+2 -8.4071e-2 7.6256e+3 1.0143e+2 1.1907e+2 # -Range: 0-300 CoF3 CoF3 = Co+3 + 3 F- log_k -4.9558 - -delta_H -103.136 kJ/mol # Calculated enthalpy of reaction CoF3 -# Enthalpy of formation: -193.8 kcal/mol + -delta_H -103.136 kJ/mol # Calculated enthalpy of reaction CoF3 +# Enthalpy of formation: -193.8 kcal/mol -analytic -3.7854e+2 -1.2911e-1 1.3215e+4 1.4859e+2 2.0632e+2 # -Range: 0-300 CoFe2O4 CoFe2O4 + 8 H+ = Co+2 + 2 Fe+3 + 4 H2O log_k 0.8729 - -delta_H -160.674 kJ/mol # Calculated enthalpy of reaction CoFe2O4 -# Enthalpy of formation: -272.466 kcal/mol + -delta_H -160.674 kJ/mol # Calculated enthalpy of reaction CoFe2O4 +# Enthalpy of formation: -272.466 kcal/mol -analytic -3.0149e+2 -7.9159e-2 1.5683e+4 1.1046e+2 2.448e+2 # -Range: 0-300 CoHPO4 CoHPO4 = Co+2 + HPO4-2 log_k -6.7223 - -delta_H 0 # Not possible to calculate enthalpy of reaction CoHPO4 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CoHPO4 +# Enthalpy of formation: 0 kcal/mol CoO CoO + 2 H+ = Co+2 + H2O log_k 13.5553 - -delta_H -106.05 kJ/mol # Calculated enthalpy of reaction CoO -# Enthalpy of formation: -237.946 kJ/mol + -delta_H -106.05 kJ/mol # Calculated enthalpy of reaction CoO +# Enthalpy of formation: -237.946 kJ/mol -analytic -8.4424e+1 -1.9457e-2 7.8616e+3 3.1281e+1 1.227e+2 # -Range: 0-300 CoS CoS + H+ = Co+2 + HS- log_k -7.374 - -delta_H 10.1755 kJ/mol # Calculated enthalpy of reaction CoS -# Enthalpy of formation: -20.182 kcal/mol + -delta_H 10.1755 kJ/mol # Calculated enthalpy of reaction CoS +# Enthalpy of formation: -20.182 kcal/mol -analytic -1.5128e+2 -4.8484e-2 2.9553e+3 5.9983e+1 4.6158e+1 # -Range: 0-300 CoSO4 CoSO4 = Co+2 + SO4-2 log_k 2.8996 - -delta_H -79.7952 kJ/mol # Calculated enthalpy of reaction CoSO4 -# Enthalpy of formation: -887.964 kJ/mol + -delta_H -79.7952 kJ/mol # Calculated enthalpy of reaction CoSO4 +# Enthalpy of formation: -887.964 kJ/mol -analytic -1.9907e+2 -7.789e-2 7.7193e+3 8.0525e+1 1.2051e+2 # -Range: 0-300 CoSO4.3Co(OH)2 CoSO4(Co(OH)2)3 + 6 H+ = SO4-2 + 4 Co+2 + 6 H2O log_k 33.2193 - -delta_H -379.41 kJ/mol # Calculated enthalpy of reaction CoSO4.3Co(OH)2 -# Enthalpy of formation: -2477.85 kJ/mol + -delta_H -379.41 kJ/mol # Calculated enthalpy of reaction CoSO4.3Co(OH)2 +# Enthalpy of formation: -2477.85 kJ/mol -analytic -2.283e+2 -4.0197e-2 2.5937e+4 7.5367e+1 4.4053e+2 # -Range: 0-200 CoSO4:6H2O CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O log_k -2.3512 - -delta_H 1.08483 kJ/mol # Calculated enthalpy of reaction CoSO4:6H2O -# Enthalpy of formation: -2683.87 kJ/mol + -delta_H 1.08483 kJ/mol # Calculated enthalpy of reaction CoSO4:6H2O +# Enthalpy of formation: -2683.87 kJ/mol -analytic -2.5469e+2 -7.3092e-2 6.6767e+3 1.0172e+2 1.0426e+2 # -Range: 0-300 CoSO4:H2O CoSO4:H2O = Co+2 + H2O + SO4-2 log_k -1.2111 - -delta_H -52.6556 kJ/mol # Calculated enthalpy of reaction CoSO4:H2O -# Enthalpy of formation: -287.032 kcal/mol + -delta_H -52.6556 kJ/mol # Calculated enthalpy of reaction CoSO4:H2O +# Enthalpy of formation: -287.032 kcal/mol -analytic -1.057e+1 -1.6196e-2 1.718e+3 3.4e+0 2.9178e+1 # -Range: 0-200 CoSeO3 CoSeO3 = Co+2 + SeO3-2 log_k -7.08 - -delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO3 +# Enthalpy of formation: 0 kcal/mol CoWO4 CoWO4 = Co+2 + WO4-2 log_k -12.2779 - -delta_H 13.6231 kJ/mol # Calculated enthalpy of reaction CoWO4 -# Enthalpy of formation: -274.256 kcal/mol + -delta_H 13.6231 kJ/mol # Calculated enthalpy of reaction CoWO4 +# Enthalpy of formation: -274.256 kcal/mol -analytic -3.7731e+1 -2.4719e-2 -1.0347e+3 1.4663e+1 -1.7558e+1 # -Range: 0-200 Coesite SiO2 = SiO2 log_k -3.1893 - -delta_H 28.6144 kJ/mol # Calculated enthalpy of reaction Coesite -# Enthalpy of formation: -216.614 kcal/mol + -delta_H 28.6144 kJ/mol # Calculated enthalpy of reaction Coesite +# Enthalpy of formation: -216.614 kcal/mol -analytic -9.7312e+0 9.1773e-3 4.2143e+3 -7.8065e-1 -7.4905e+5 # -Range: 0-300 Coffinite USiO4 + 4 H+ = SiO2 + U+4 + 2 H2O log_k -8.053 - -delta_H -49.2493 kJ/mol # Calculated enthalpy of reaction Coffinite -# Enthalpy of formation: -1991.33 kJ/mol + -delta_H -49.2493 kJ/mol # Calculated enthalpy of reaction Coffinite +# Enthalpy of formation: -1991.33 kJ/mol -analytic 2.3126e+2 6.2389e-2 -4.6189e+3 -9.7976e+1 -7.8517e+1 # -Range: 0-200 Colemanite Ca2B6O11:5H2O + 4 H+ + 2 H2O = 2 Ca+2 + 6 B(OH)3 log_k 21.5148 - -delta_H 0 # Not possible to calculate enthalpy of reaction Colemanite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Colemanite +# Enthalpy of formation: 0 kcal/mol Cordierite_anhyd Mg2Al4Si5O18 + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 8 H2O log_k 52.3035 - -delta_H -626.219 kJ/mol # Calculated enthalpy of reaction Cordierite_anhyd -# Enthalpy of formation: -2183.2 kcal/mol + -delta_H -626.219 kJ/mol # Calculated enthalpy of reaction Cordierite_anhyd +# Enthalpy of formation: -2183.2 kcal/mol -analytic 2.6562e+0 -2.3801e-2 3.5192e+4 -1.9911e+1 -1.0894e+6 # -Range: 0-300 Cordierite_hydr Mg2Al4Si5O18:H2O + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 9 H2O log_k 49.8235 - -delta_H -608.814 kJ/mol # Calculated enthalpy of reaction Cordierite_hydr -# Enthalpy of formation: -2255.68 kcal/mol + -delta_H -608.814 kJ/mol # Calculated enthalpy of reaction Cordierite_hydr +# Enthalpy of formation: -2255.68 kcal/mol -analytic -1.2985e+2 -4.1335e-2 4.1566e+4 2.7892e+1 -1.4819e+6 # -Range: 0-300 Corkite PbFe3(PO4)(SO4)(OH)6 + 7 H+ = HPO4-2 + Pb+2 + SO4-2 + 3 Fe+3 + 6 H2O log_k -9.7951 - -delta_H 0 # Not possible to calculate enthalpy of reaction Corkite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Corkite +# Enthalpy of formation: 0 kcal/mol Corundum Al2O3 + 6 H+ = 2 Al+3 + 3 H2O log_k 18.3121 - -delta_H -258.626 kJ/mol # Calculated enthalpy of reaction Corundum -# Enthalpy of formation: -400.5 kcal/mol + -delta_H -258.626 kJ/mol # Calculated enthalpy of reaction Corundum +# Enthalpy of formation: -400.5 kcal/mol -analytic -1.4278e+2 -7.8519e-2 1.3776e+4 5.5881e+1 2.1501e+2 # -Range: 0-300 Cotunnite PbCl2 = Pb+2 + 2 Cl- log_k -4.8406 - -delta_H 26.1441 kJ/mol # Calculated enthalpy of reaction Cotunnite -# Enthalpy of formation: -359.383 kJ/mol + -delta_H 26.1441 kJ/mol # Calculated enthalpy of reaction Cotunnite +# Enthalpy of formation: -359.383 kJ/mol -analytic 1.9624e+1 -1.9161e-2 -3.4686e+3 -2.8806e+0 -5.8909e+1 # -Range: 0-200 Covellite CuS + H+ = Cu+2 + HS- log_k -22.831 - -delta_H 101.88 kJ/mol # Calculated enthalpy of reaction Covellite -# Enthalpy of formation: -12.5 kcal/mol + -delta_H 101.88 kJ/mol # Calculated enthalpy of reaction Covellite +# Enthalpy of formation: -12.5 kcal/mol -analytic -1.6068e+2 -4.904e-2 -1.4234e+3 6.3536e+1 -2.2164e+1 # -Range: 0-300 Cr Cr + 3 H+ + 0.75 O2 = Cr+3 + 1.5 H2O log_k 98.6784 - -delta_H -658.145 kJ/mol # Calculated enthalpy of reaction Cr -# Enthalpy of formation: 0 kJ/mol + -delta_H -658.145 kJ/mol # Calculated enthalpy of reaction Cr +# Enthalpy of formation: 0 kJ/mol -analytic -2.2488e+1 -5.5886e-3 3.4288e+4 3.1585e+0 5.3503e+2 # -Range: 0-300 CrCl3 CrCl3 = Cr+3 + 3 Cl- log_k 17.9728 - -delta_H -183.227 kJ/mol # Calculated enthalpy of reaction CrCl3 -# Enthalpy of formation: -556.5 kJ/mol + -delta_H -183.227 kJ/mol # Calculated enthalpy of reaction CrCl3 +# Enthalpy of formation: -556.5 kJ/mol -analytic -2.6348e+2 -9.5339e-2 1.4785e+4 1.0517e+2 2.3079e+2 # -Range: 0-300 CrF3 CrF3 = Cr+3 + 3 F- log_k -8.5713 - -delta_H -85.5293 kJ/mol # Calculated enthalpy of reaction CrF3 -# Enthalpy of formation: -277.008 kcal/mol + -delta_H -85.5293 kJ/mol # Calculated enthalpy of reaction CrF3 +# Enthalpy of formation: -277.008 kcal/mol -analytic -3.2175e+2 -1.0279e-1 1.1394e+4 1.2348e+2 1.7789e+2 # -Range: 0-300 CrF4 CrF4 + 2 H2O = 0.5 Cr+2 + 0.5 CrO4-2 + 4 F- + 4 H+ log_k -12.3132 - -delta_H -35.2125 kJ/mol # Calculated enthalpy of reaction CrF4 -# Enthalpy of formation: -298 kcal/mol + -delta_H -35.2125 kJ/mol # Calculated enthalpy of reaction CrF4 +# Enthalpy of formation: -298 kcal/mol -analytic 4.3136e+1 -4.3783e-2 -3.6809e+3 -1.2153e+1 -6.2521e+1 # -Range: 0-200 CrI3 CrI3 = Cr+3 + 3 I- log_k 25.6112 - -delta_H -204.179 kJ/mol # Calculated enthalpy of reaction CrI3 -# Enthalpy of formation: -49 kcal/mol + -delta_H -204.179 kJ/mol # Calculated enthalpy of reaction CrI3 +# Enthalpy of formation: -49 kcal/mol -analytic 4.9232e+0 -2.5164e-2 8.4026e+3 0e+0 0e+0 # -Range: 0-200 CrO2 CrO2 = 0.5 Cr+2 + 0.5 CrO4-2 log_k -19.1332 - -delta_H 85.9812 kJ/mol # Calculated enthalpy of reaction CrO2 -# Enthalpy of formation: -143 kcal/mol + -delta_H 85.9812 kJ/mol # Calculated enthalpy of reaction CrO2 +# Enthalpy of formation: -143 kcal/mol -analytic 2.7763e+0 -7.7698e-3 -5.2893e+3 -7.497e-1 -8.9821e+1 # -Range: 0-200 CrO3 CrO3 + H2O = CrO4-2 + 2 H+ log_k -3.5221 - -delta_H -5.78647 kJ/mol # Calculated enthalpy of reaction CrO3 -# Enthalpy of formation: -140.9 kcal/mol + -delta_H -5.78647 kJ/mol # Calculated enthalpy of reaction CrO3 +# Enthalpy of formation: -140.9 kcal/mol -analytic -1.3262e+2 -6.1411e-2 2.2083e+3 5.6564e+1 3.4497e+1 # -Range: 0-300 CrS CrS + H+ = Cr+2 + HS- log_k -0.6304 - -delta_H -26.15 kJ/mol # Calculated enthalpy of reaction CrS -# Enthalpy of formation: -31.9 kcal/mol + -delta_H -26.15 kJ/mol # Calculated enthalpy of reaction CrS +# Enthalpy of formation: -31.9 kcal/mol -analytic -1.1134e+2 -3.5954e-2 3.8744e+3 4.3815e+1 6.049e+1 # -Range: 0-300 Cristobalite(alpha) SiO2 = SiO2 log_k -3.4488 - -delta_H 29.2043 kJ/mol # Calculated enthalpy of reaction Cristobalite(alpha) -# Enthalpy of formation: -216.755 kcal/mol + -delta_H 29.2043 kJ/mol # Calculated enthalpy of reaction Cristobalite(alpha) +# Enthalpy of formation: -216.755 kcal/mol -analytic -1.1936e+1 9.052e-3 4.3701e+3 -1.1464e-1 -7.6568e+5 # -Range: 0-300 Cristobalite(beta) SiO2 = SiO2 log_k -3.0053 - -delta_H 24.6856 kJ/mol # Calculated enthalpy of reaction Cristobalite(beta) -# Enthalpy of formation: -215.675 kcal/mol + -delta_H 24.6856 kJ/mol # Calculated enthalpy of reaction Cristobalite(beta) +# Enthalpy of formation: -215.675 kcal/mol -analytic -4.7414e+0 9.7567e-3 3.8831e+3 -2.583e+0 -6.9636e+5 # -Range: 0-300 Crocoite PbCrO4 = CrO4-2 + Pb+2 log_k -12.7177 - -delta_H 48.6181 kJ/mol # Calculated enthalpy of reaction Crocoite -# Enthalpy of formation: -222 kcal/mol + -delta_H 48.6181 kJ/mol # Calculated enthalpy of reaction Crocoite +# Enthalpy of formation: -222 kcal/mol -analytic 3.0842e+1 -1.443e-2 -5.0292e+3 -9.0525e+0 -8.5414e+1 # -Range: 0-200 Cronstedtite-7A Fe2Fe2SiO5(OH)4 + 10 H+ = SiO2 + 2 Fe+2 + 2 Fe+3 + 7 H2O log_k 16.2603 - -delta_H -244.266 kJ/mol # Calculated enthalpy of reaction Cronstedtite-7A -# Enthalpy of formation: -697.413 kcal/mol + -delta_H -244.266 kJ/mol # Calculated enthalpy of reaction Cronstedtite-7A +# Enthalpy of formation: -697.413 kcal/mol -analytic -2.3783e+2 -7.1026e-2 1.7752e+4 8.7147e+1 2.7707e+2 # -Range: 0-300 Cs Cs + H+ + 0.25 O2 = 0.5 H2O + Cs+ log_k 72.5987 - -delta_H -397.913 kJ/mol # Calculated enthalpy of reaction Cs -# Enthalpy of formation: 0 kJ/mol + -delta_H -397.913 kJ/mol # Calculated enthalpy of reaction Cs +# Enthalpy of formation: 0 kJ/mol -analytic -1.2875e+1 -7.3845e-3 2.1019e+4 6.9347e+0 3.2799e+2 # -Range: 0-300 Cs2NaAmCl6 Cs2NaAmCl6 = Am+3 + Na+ + 2 Cs+ + 6 Cl- log_k 11.7089 - -delta_H -59.7323 kJ/mol # Calculated enthalpy of reaction Cs2NaAmCl6 -# Enthalpy of formation: -2315.8 kJ/mol + -delta_H -59.7323 kJ/mol # Calculated enthalpy of reaction Cs2NaAmCl6 +# Enthalpy of formation: -2315.8 kJ/mol -analytic 5.1683e+1 -5.034e-2 -2.3205e+3 -6.9536e+0 -3.9422e+1 # -Range: 0-200 Cs2U2O7 Cs2U2O7 + 6 H+ = 2 Cs+ + 2 UO2+2 + 3 H2O log_k 31.0263 - -delta_H -191.57 kJ/mol # Calculated enthalpy of reaction Cs2U2O7 -# Enthalpy of formation: -3220 kJ/mol + -delta_H -191.57 kJ/mol # Calculated enthalpy of reaction Cs2U2O7 +# Enthalpy of formation: -3220 kJ/mol -analytic -5.1436e+1 -7.4096e-3 1.2524e+4 1.7827e+1 -1.2899e+5 # -Range: 0-300 Cs2U4O12 Cs2U4O12 + 8 H+ = 2 Cs+ + 2 UO2+ + 2 UO2+2 + 4 H2O log_k 18.946 - -delta_H -175.862 kJ/mol # Calculated enthalpy of reaction Cs2U4O12 -# Enthalpy of formation: -5571.8 kJ/mol + -delta_H -175.862 kJ/mol # Calculated enthalpy of reaction Cs2U4O12 +# Enthalpy of formation: -5571.8 kJ/mol -analytic -3.3411e+1 3.6196e-3 1.0508e+4 6.5823e+0 -2.3403e+4 # -Range: 0-300 Cs2UO4 Cs2UO4 + 4 H+ = UO2+2 + 2 Cs+ + 2 H2O log_k 35.893 - -delta_H -178.731 kJ/mol # Calculated enthalpy of reaction Cs2UO4 -# Enthalpy of formation: -1928 kJ/mol + -delta_H -178.731 kJ/mol # Calculated enthalpy of reaction Cs2UO4 +# Enthalpy of formation: -1928 kJ/mol -analytic -3.095e+1 -3.565e-3 1.069e+4 1.2949e+1 1.6682e+2 # -Range: 0-300 Cu Cu + 2 H+ + 0.5 O2 = Cu+2 + H2O log_k 31.5118 - -delta_H -214.083 kJ/mol # Calculated enthalpy of reaction Cu -# Enthalpy of formation: 0 kcal/mol + -delta_H -214.083 kJ/mol # Calculated enthalpy of reaction Cu +# Enthalpy of formation: 0 kcal/mol -analytic -7.0719e+1 -2.03e-2 1.2802e+4 2.6401e+1 1.9979e+2 # -Range: 0-300 Cu3(PO4)2 Cu3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Cu+2 log_k -12.2247 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2 +# Enthalpy of formation: 0 kcal/mol Cu3(PO4)2:3H2O Cu3(PO4)2:3H2O + 2 H+ = 2 HPO4-2 + 3 Cu+2 + 3 H2O log_k -10.4763 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2:3H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2:3H2O +# Enthalpy of formation: 0 kcal/mol CuCl2 CuCl2 = Cu+2 + 2 Cl- log_k 3.7308 - -delta_H -48.5965 kJ/mol # Calculated enthalpy of reaction CuCl2 -# Enthalpy of formation: -219.874 kJ/mol + -delta_H -48.5965 kJ/mol # Calculated enthalpy of reaction CuCl2 +# Enthalpy of formation: -219.874 kJ/mol -analytic -1.7803e+1 -2.4432e-2 1.5729e+3 9.5104e+0 2.6716e+1 # -Range: 0-200 CuCr2O4 CuCr2O4 + 8 H+ = Cu+2 + 2 Cr+3 + 4 H2O log_k 16.2174 - -delta_H -268.768 kJ/mol # Calculated enthalpy of reaction CuCr2O4 -# Enthalpy of formation: -307.331 kcal/mol + -delta_H -268.768 kJ/mol # Calculated enthalpy of reaction CuCr2O4 +# Enthalpy of formation: -307.331 kcal/mol -analytic -1.8199e+2 -1.0254e-2 2.0123e+4 5.4062e+1 3.4178e+2 # -Range: 0-200 CuF CuF = Cu+ + F- log_k 7.08 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuF -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuF +# Enthalpy of formation: 0 kcal/mol CuF2 CuF2 = Cu+2 + 2 F- log_k -0.62 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuF2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuF2 +# Enthalpy of formation: 0 kcal/mol CuF2:2H2O CuF2:2H2O = Cu+2 + 2 F- + 2 H2O log_k -4.55 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuF2:2H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuF2:2H2O +# Enthalpy of formation: 0 kcal/mol CuSeO3 CuSeO3 = Cu+2 + SeO3-2 log_k -7.6767 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuSeO3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuSeO3 +# Enthalpy of formation: 0 kcal/mol Cuprite Cu2O + 2 H+ = H2O + 2 Cu+ log_k -1.9031 - -delta_H 28.355 kJ/mol # Calculated enthalpy of reaction Cuprite -# Enthalpy of formation: -40.83 kcal/mol + -delta_H 28.355 kJ/mol # Calculated enthalpy of reaction Cuprite +# Enthalpy of formation: -40.83 kcal/mol -analytic -8.624e+1 -1.1445e-2 1.7851e+3 3.3041e+1 2.788e+1 # -Range: 0-300 Daphnite-14A Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O log_k 52.2821 - -delta_H -517.561 kJ/mol # Calculated enthalpy of reaction Daphnite-14A -# Enthalpy of formation: -1693.04 kcal/mol + -delta_H -517.561 kJ/mol # Calculated enthalpy of reaction Daphnite-14A +# Enthalpy of formation: -1693.04 kcal/mol -analytic -1.5261e+2 -6.1392e-2 2.8283e+4 5.1788e+1 4.4137e+2 # -Range: 0-300 Daphnite-7A Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O log_k 55.6554 - -delta_H -532.326 kJ/mol # Calculated enthalpy of reaction Daphnite-7A -# Enthalpy of formation: -1689.51 kcal/mol + -delta_H -532.326 kJ/mol # Calculated enthalpy of reaction Daphnite-7A +# Enthalpy of formation: -1689.51 kcal/mol -analytic -1.643e+2 -6.316e-2 2.9499e+4 5.6442e+1 4.6035e+2 # -Range: 0-300 Dawsonite NaAlCO3(OH)2 + 3 H+ = Al+3 + HCO3- + Na+ + 2 H2O log_k 4.3464 - -delta_H -76.3549 kJ/mol # Calculated enthalpy of reaction Dawsonite -# Enthalpy of formation: -1963.96 kJ/mol + -delta_H -76.3549 kJ/mol # Calculated enthalpy of reaction Dawsonite +# Enthalpy of formation: -1963.96 kJ/mol -analytic -1.1393e+2 -2.3487e-2 7.1758e+3 4.09e+1 1.2189e+2 # -Range: 0-200 Delafossite CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O log_k -6.4172 - -delta_H -18.6104 kJ/mol # Calculated enthalpy of reaction Delafossite -# Enthalpy of formation: -126.904 kcal/mol + -delta_H -18.6104 kJ/mol # Calculated enthalpy of reaction Delafossite +# Enthalpy of formation: -126.904 kcal/mol -analytic -1.5275e+2 -3.5478e-2 5.1404e+3 5.6437e+1 8.0255e+1 # -Range: 0-300 Diaspore AlHO2 + 3 H+ = Al+3 + 2 H2O log_k 7.1603 - -delta_H -110.42 kJ/mol # Calculated enthalpy of reaction Diaspore -# Enthalpy of formation: -238.924 kcal/mol + -delta_H -110.42 kJ/mol # Calculated enthalpy of reaction Diaspore +# Enthalpy of formation: -238.924 kcal/mol -analytic -1.2618e+2 -3.1671e-2 8.8737e+3 4.5669e+1 1.385e+2 # -Range: 0-300 Dicalcium_silicate Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O log_k 37.1725 - -delta_H -217.642 kJ/mol # Calculated enthalpy of reaction Dicalcium_silicate -# Enthalpy of formation: -2317.9 kJ/mol + -delta_H -217.642 kJ/mol # Calculated enthalpy of reaction Dicalcium_silicate +# Enthalpy of formation: -2317.9 kJ/mol -analytic -5.9723e+1 -1.3682e-2 1.5461e+4 2.1547e+1 -3.7732e+5 # -Range: 0-300 Diopside CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 + 2 H2O + 2 SiO2 log_k 20.9643 - -delta_H -133.775 kJ/mol # Calculated enthalpy of reaction Diopside -# Enthalpy of formation: -765.378 kcal/mol + -delta_H -133.775 kJ/mol # Calculated enthalpy of reaction Diopside +# Enthalpy of formation: -765.378 kcal/mol -analytic 7.124e+1 1.5514e-2 8.1437e+3 -3.0672e+1 -5.688e+5 # -Range: 0-300 Dioptase CuSiO2(OH)2 + 2 H+ = Cu+2 + SiO2 + 2 H2O log_k 6.0773 - -delta_H -25.2205 kJ/mol # Calculated enthalpy of reaction Dioptase -# Enthalpy of formation: -1358.47 kJ/mol + -delta_H -25.2205 kJ/mol # Calculated enthalpy of reaction Dioptase +# Enthalpy of formation: -1358.47 kJ/mol -analytic 2.3913e+2 6.2669e-2 -5.403e+3 -9.442e+1 -9.1834e+1 # -Range: 0-200 Dolomite CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- log_k 2.5135 - -delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite -# Enthalpy of formation: -556.631 kcal/mol + -delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite +# Enthalpy of formation: -556.631 kcal/mol -analytic -3.1782e+2 -9.8179e-2 1.0845e+4 1.2657e+2 1.6932e+2 # -Range: 0-300 Dolomite-dis CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- log_k 4.0579 - -delta_H -72.2117 kJ/mol # Calculated enthalpy of reaction Dolomite-dis -# Enthalpy of formation: -553.704 kcal/mol + -delta_H -72.2117 kJ/mol # Calculated enthalpy of reaction Dolomite-dis +# Enthalpy of formation: -553.704 kcal/mol -analytic -3.1706e+2 -9.7886e-2 1.1442e+4 1.2604e+2 1.7864e+2 # -Range: 0-300 Dolomite-ord CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- log_k 2.5135 - -delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite-ord -# Enthalpy of formation: -556.631 kcal/mol + -delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite-ord +# Enthalpy of formation: -556.631 kcal/mol -analytic -3.1654e+2 -9.7902e-2 1.0805e+4 1.2607e+2 1.687e+2 # -Range: 0-300 Downeyite SeO2 + H2O = SeO3-2 + 2 H+ log_k -6.7503 - -delta_H 1.74473 kJ/mol # Calculated enthalpy of reaction Downeyite -# Enthalpy of formation: -53.8 kcal/mol + -delta_H 1.74473 kJ/mol # Calculated enthalpy of reaction Downeyite +# Enthalpy of formation: -53.8 kcal/mol -analytic -1.2868e+2 -6.1183e-2 1.5802e+3 5.449e+1 2.4696e+1 # -Range: 0-300 Dy Dy + 3 H+ + 0.75 O2 = Dy+3 + 1.5 H2O log_k 180.8306 - -delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Dy -# Enthalpy of formation: 0 kJ/mol + -delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Dy +# Enthalpy of formation: 0 kJ/mol -analytic -6.8317e+1 -2.8321e-2 5.8927e+4 2.4211e+1 9.1953e+2 # -Range: 0-300 Dy(OH)3 Dy(OH)3 + 3 H+ = Dy+3 + 3 H2O log_k 15.8852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3 +# Enthalpy of formation: 0 kcal/mol Dy(OH)3(am) Dy(OH)3 + 3 H+ = Dy+3 + 3 H2O log_k 17.4852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3(am) +# Enthalpy of formation: 0 kcal/mol Dy2(CO3)3 Dy2(CO3)3 + 3 H+ = 2 Dy+3 + 3 HCO3- log_k -3.0136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy2(CO3)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy2(CO3)3 +# Enthalpy of formation: 0 kcal/mol Dy2O3 Dy2O3 + 6 H+ = 2 Dy+3 + 3 H2O log_k 47 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy2O3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy2O3 +# Enthalpy of formation: 0 kcal/mol DyF3:.5H2O DyF3:.5H2O = 0.5 H2O + Dy+3 + 3 F- log_k -16.5 - -delta_H 0 # Not possible to calculate enthalpy of reaction DyF3:.5H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction DyF3:.5H2O +# Enthalpy of formation: 0 kcal/mol DyPO4:10H2O DyPO4:10H2O + H+ = Dy+3 + HPO4-2 + 10 H2O log_k -11.9782 - -delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4:10H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4:10H2O +# Enthalpy of formation: 0 kcal/mol Enstatite MgSiO3 + 2 H+ = H2O + Mg+2 + SiO2 log_k 11.3269 - -delta_H -82.7302 kJ/mol # Calculated enthalpy of reaction Enstatite -# Enthalpy of formation: -369.686 kcal/mol + -delta_H -82.7302 kJ/mol # Calculated enthalpy of reaction Enstatite +# Enthalpy of formation: -369.686 kcal/mol -analytic -4.9278e+1 -3.2832e-3 9.5205e+3 1.4437e+1 -5.4324e+5 # -Range: 0-300 Epidote Ca2FeAl2Si3O12OH + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O log_k 32.9296 - -delta_H -386.451 kJ/mol # Calculated enthalpy of reaction Epidote -# Enthalpy of formation: -1543.99 kcal/mol + -delta_H -386.451 kJ/mol # Calculated enthalpy of reaction Epidote +# Enthalpy of formation: -1543.99 kcal/mol -analytic -2.6187e+1 -3.6436e-2 1.9351e+4 3.3671e+0 -3.0319e+5 # -Range: 0-300 Epidote-ord FeCa2Al2(OH)(SiO4)3 + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O log_k 32.9296 - -delta_H -386.351 kJ/mol # Calculated enthalpy of reaction Epidote-ord -# Enthalpy of formation: -1544.02 kcal/mol + -delta_H -386.351 kJ/mol # Calculated enthalpy of reaction Epidote-ord +# Enthalpy of formation: -1544.02 kcal/mol -analytic 1.9379e+1 -3.287e-2 1.5692e+4 -1.1901e+1 2.4485e+2 # -Range: 0-300 Epsomite MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O log_k -1.9623 - -delta_H 0 # Not possible to calculate enthalpy of reaction Epsomite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Epsomite +# Enthalpy of formation: 0 kcal/mol Er Er + 3 H+ + 0.75 O2 = Er+3 + 1.5 H2O log_k 181.7102 - -delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Er -# Enthalpy of formation: 0 kJ/mol + -delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Er +# Enthalpy of formation: 0 kJ/mol -analytic -1.4459e+2 -3.8221e-2 6.4073e+4 5.1047e+1 -3.1503e+5 # -Range: 0-300 Er(OH)3 Er(OH)3 + 3 H+ = Er+3 + 3 H2O log_k 14.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3 +# Enthalpy of formation: 0 kcal/mol Er(OH)3(am) Er(OH)3 + 3 H+ = Er+3 + 3 H2O log_k 18.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3(am) +# Enthalpy of formation: 0 kcal/mol Er2(CO3)3 Er2(CO3)3 + 3 H+ = 2 Er+3 + 3 HCO3- log_k -2.6136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er2(CO3)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Er2(CO3)3 +# Enthalpy of formation: 0 kcal/mol Er2O3 Er2O3 + 6 H+ = 2 Er+3 + 3 H2O log_k 42.1 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er2O3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Er2O3 +# Enthalpy of formation: 0 kcal/mol ErF3:.5H2O ErF3:.5H2O = 0.5 H2O + Er+3 + 3 F- log_k -16.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction ErF3:.5H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ErF3:.5H2O +# Enthalpy of formation: 0 kcal/mol ErPO4:10H2O ErPO4:10H2O + H+ = Er+3 + HPO4-2 + 10 H2O log_k -11.8782 - -delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4:10H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4:10H2O +# Enthalpy of formation: 0 kcal/mol Erythrite Co3(AsO4)2:8H2O + 4 H+ = 2 H2AsO4- + 3 Co+2 + 8 H2O log_k 6.393 - -delta_H 0 # Not possible to calculate enthalpy of reaction Erythrite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Erythrite +# Enthalpy of formation: 0 kcal/mol Eskolaite Cr2O3 + 2 H2O + 1.5 O2 = 2 CrO4-2 + 4 H+ log_k -9.1306 - -delta_H -32.6877 kJ/mol # Calculated enthalpy of reaction Eskolaite -# Enthalpy of formation: -1139.74 kJ/mol + -delta_H -32.6877 kJ/mol # Calculated enthalpy of reaction Eskolaite +# Enthalpy of formation: -1139.74 kJ/mol -analytic -2.0411e+2 -1.2809e-1 2.2197e+3 9.1186e+1 3.4697e+1 # -Range: 0-300 Ettringite Ca6Al2(SO4)3(OH)12:26H2O + 12 H+ = 2 Al+3 + 3 SO4-2 + 6 Ca+2 + 38 H2O log_k 62.5362 - -delta_H -382.451 kJ/mol # Calculated enthalpy of reaction Ettringite -# Enthalpy of formation: -4193 kcal/mol + -delta_H -382.451 kJ/mol # Calculated enthalpy of reaction Ettringite +# Enthalpy of formation: -4193 kcal/mol -analytic -1.0576e+3 -1.1585e-1 5.958e+4 3.8585e+2 1.0121e+3 # -Range: 0-200 Eu Eu + 3 H+ + 0.75 O2 = Eu+3 + 1.5 H2O log_k 165.1443 - -delta_H -1025.08 kJ/mol # Calculated enthalpy of reaction Eu -# Enthalpy of formation: 0 kJ/mol + -delta_H -1025.08 kJ/mol # Calculated enthalpy of reaction Eu +# Enthalpy of formation: 0 kJ/mol -analytic -6.5749e+1 -2.8921e-2 5.4018e+4 2.3561e+1 8.4292e+2 # -Range: 0-300 Eu(IO3)3:2H2O Eu(IO3)3:2H2O = Eu+3 + 2 H2O + 3 IO3- log_k -11.6999 - -delta_H 20.8847 kJ/mol # Calculated enthalpy of reaction Eu(IO3)3:2H2O -# Enthalpy of formation: -1861.99 kJ/mol + -delta_H 20.8847 kJ/mol # Calculated enthalpy of reaction Eu(IO3)3:2H2O +# Enthalpy of formation: -1861.99 kJ/mol -analytic -3.4616e+1 -1.9914e-2 -1.1966e+3 1.3276e+1 -2.0308e+1 # -Range: 0-200 Eu(NO3)3:6H2O Eu(NO3)3:6H2O = Eu+3 + 3 NO3- + 6 H2O log_k 1.3082 - -delta_H 15.2254 kJ/mol # Calculated enthalpy of reaction Eu(NO3)3:6H2O -# Enthalpy of formation: -2956.11 kJ/mol + -delta_H 15.2254 kJ/mol # Calculated enthalpy of reaction Eu(NO3)3:6H2O +# Enthalpy of formation: -2956.11 kJ/mol -analytic -1.3205e+2 -2.0427e-2 3.9623e+3 5.0976e+1 6.7332e+1 # -Range: 0-200 Eu(OH)2.5Cl.5 Eu(OH)2.5Cl.5 + 2.5 H+ = 0.5 Cl- + Eu+3 + 2.5 H2O log_k 12.5546 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2.5Cl.5 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2.5Cl.5 +# Enthalpy of formation: 0 kcal/mol Eu(OH)2Cl Eu(OH)2Cl + 2 H+ = Cl- + Eu+3 + 2 H2O log_k 8.7974 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2Cl -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2Cl +# Enthalpy of formation: 0 kcal/mol Eu(OH)3 Eu(OH)3 + 3 H+ = Eu+3 + 3 H2O log_k 15.3482 - -delta_H -126.897 kJ/mol # Calculated enthalpy of reaction Eu(OH)3 -# Enthalpy of formation: -1336.04 kJ/mol + -delta_H -126.897 kJ/mol # Calculated enthalpy of reaction Eu(OH)3 +# Enthalpy of formation: -1336.04 kJ/mol -analytic -6.3077e+1 -6.1421e-3 8.7323e+3 2.0595e+1 1.4831e+2 # -Range: 0-200 Eu2(CO3)3:3H2O Eu2(CO3)3:3H2O + 3 H+ = 2 Eu+3 + 3 H2O + 3 HCO3- log_k -5.8707 - -delta_H -137.512 kJ/mol # Calculated enthalpy of reaction Eu2(CO3)3:3H2O -# Enthalpy of formation: -4000.65 kJ/mol + -delta_H -137.512 kJ/mol # Calculated enthalpy of reaction Eu2(CO3)3:3H2O +# Enthalpy of formation: -4000.65 kJ/mol -analytic -1.4134e+2 -4.024e-2 9.5883e+3 4.6591e+1 1.6287e+2 # -Range: 0-200 Eu2(SO4)3:8H2O Eu2(SO4)3:8H2O = 2 Eu+3 + 3 SO4-2 + 8 H2O log_k -10.8524 - -delta_H -86.59 kJ/mol # Calculated enthalpy of reaction Eu2(SO4)3:8H2O -# Enthalpy of formation: -6139.77 kJ/mol + -delta_H -86.59 kJ/mol # Calculated enthalpy of reaction Eu2(SO4)3:8H2O +# Enthalpy of formation: -6139.77 kJ/mol -analytic -5.6582e+1 -3.8846e-2 3.3821e+3 1.8561e+1 5.7452e+1 # -Range: 0-200 Eu2O3(cubic) Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O log_k 51.7818 - -delta_H -406.403 kJ/mol # Calculated enthalpy of reaction Eu2O3(cubic) -# Enthalpy of formation: -1661.96 kJ/mol + -delta_H -406.403 kJ/mol # Calculated enthalpy of reaction Eu2O3(cubic) +# Enthalpy of formation: -1661.96 kJ/mol -analytic -5.3469e+1 -1.2554e-2 2.1925e+4 1.4324e+1 3.7233e+2 # -Range: 0-200 Eu2O3(monoclinic) Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O log_k 53.3936 - -delta_H -417.481 kJ/mol # Calculated enthalpy of reaction Eu2O3(monoclinic) -# Enthalpy of formation: -1650.88 kJ/mol + -delta_H -417.481 kJ/mol # Calculated enthalpy of reaction Eu2O3(monoclinic) +# Enthalpy of formation: -1650.88 kJ/mol -analytic -5.4022e+1 -1.2627e-2 2.2508e+4 1.4416e+1 3.8224e+2 # -Range: 0-200 Eu3O4 Eu3O4 + 8 H+ = Eu+2 + 2 Eu+3 + 4 H2O log_k 87.0369 - -delta_H -611.249 kJ/mol # Calculated enthalpy of reaction Eu3O4 -# Enthalpy of formation: -2270.56 kJ/mol + -delta_H -611.249 kJ/mol # Calculated enthalpy of reaction Eu3O4 +# Enthalpy of formation: -2270.56 kJ/mol -analytic -1.1829e+2 -2.0354e-2 3.4981e+4 3.8007e+1 5.9407e+2 # -Range: 0-200 EuBr3 EuBr3 = Eu+3 + 3 Br- log_k 29.8934 - -delta_H -217.166 kJ/mol # Calculated enthalpy of reaction EuBr3 -# Enthalpy of formation: -752.769 kJ/mol + -delta_H -217.166 kJ/mol # Calculated enthalpy of reaction EuBr3 +# Enthalpy of formation: -752.769 kJ/mol -analytic 6.0207e+1 -2.5234e-2 6.6823e+3 -1.8276e+1 1.1345e+2 # -Range: 0-200 EuCl2 EuCl2 = Eu+2 + 2 Cl- log_k 5.923 - -delta_H -39.2617 kJ/mol # Calculated enthalpy of reaction EuCl2 -# Enthalpy of formation: -822.5 kJ/mol + -delta_H -39.2617 kJ/mol # Calculated enthalpy of reaction EuCl2 +# Enthalpy of formation: -822.5 kJ/mol -analytic -2.5741e+1 -2.4956e-2 1.5713e+3 1.367e+1 2.6691e+1 # -Range: 0-200 EuCl3 EuCl3 = Eu+3 + 3 Cl- log_k 19.7149 - -delta_H -170.861 kJ/mol # Calculated enthalpy of reaction EuCl3 -# Enthalpy of formation: -935.803 kJ/mol + -delta_H -170.861 kJ/mol # Calculated enthalpy of reaction EuCl3 +# Enthalpy of formation: -935.803 kJ/mol -analytic 3.2865e+1 -3.1877e-2 4.9792e+3 -8.2294e+0 8.4542e+1 # -Range: 0-200 EuCl3:6H2O EuCl3:6H2O = Eu+3 + 3 Cl- + 6 H2O log_k 4.909 - -delta_H -40.0288 kJ/mol # Calculated enthalpy of reaction EuCl3:6H2O -# Enthalpy of formation: -2781.66 kJ/mol + -delta_H -40.0288 kJ/mol # Calculated enthalpy of reaction EuCl3:6H2O +# Enthalpy of formation: -2781.66 kJ/mol -analytic -1.0987e+2 -2.9851e-2 4.9991e+3 4.3198e+1 8.493e+1 # -Range: 0-200 EuF3:0.5H2O EuF3:0.5H2O = 0.5 H2O + Eu+3 + 3 F- log_k -16.4847 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuF3:0.5H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction EuF3:0.5H2O +# Enthalpy of formation: 0 kcal/mol EuO EuO + 2 H+ = Eu+2 + H2O log_k 37.48 - -delta_H -221.196 kJ/mol # Calculated enthalpy of reaction EuO -# Enthalpy of formation: -592.245 kJ/mol + -delta_H -221.196 kJ/mol # Calculated enthalpy of reaction EuO +# Enthalpy of formation: -592.245 kJ/mol -analytic -8.9517e+1 -1.7523e-2 1.4385e+4 3.3933e+1 2.2449e+2 # -Range: 0-300 EuOCl EuOCl + 2 H+ = Cl- + Eu+3 + H2O log_k 15.6683 - -delta_H -147.173 kJ/mol # Calculated enthalpy of reaction EuOCl -# Enthalpy of formation: -911.17 kJ/mol + -delta_H -147.173 kJ/mol # Calculated enthalpy of reaction EuOCl +# Enthalpy of formation: -911.17 kJ/mol -analytic -7.7446e+0 -1.496e-2 6.6242e+3 2.2813e+0 1.1249e+2 # -Range: 0-200 EuOHCO3 EuOHCO3 + 2 H+ = Eu+3 + H2O + HCO3- log_k 2.5239 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3 +# Enthalpy of formation: 0 kcal/mol EuPO4:10H2O EuPO4:10H2O + H+ = Eu+3 + HPO4-2 + 10 H2O log_k -12.0782 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4:10H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4:10H2O +# Enthalpy of formation: 0 kcal/mol EuS EuS + H+ = Eu+2 + HS- log_k 14.9068 - -delta_H -96.4088 kJ/mol # Calculated enthalpy of reaction EuS -# Enthalpy of formation: -447.302 kJ/mol + -delta_H -96.4088 kJ/mol # Calculated enthalpy of reaction EuS +# Enthalpy of formation: -447.302 kJ/mol -analytic -4.1026e+1 -1.5582e-2 5.7842e+3 1.6639e+1 9.8238e+1 # -Range: 0-200 EuSO4 EuSO4 = Eu+2 + SO4-2 log_k -8.8449 - -delta_H 33.873 kJ/mol # Calculated enthalpy of reaction EuSO4 -# Enthalpy of formation: -1471.08 kJ/mol + -delta_H 33.873 kJ/mol # Calculated enthalpy of reaction EuSO4 +# Enthalpy of formation: -1471.08 kJ/mol -analytic 3.0262e-1 -1.7571e-2 -3.0392e+3 2.5356e+0 -5.161e+1 # -Range: 0-200 Eucryptite LiAlSiO4 + 4 H+ = Al+3 + Li+ + SiO2 + 2 H2O log_k 13.6106 - -delta_H -141.818 kJ/mol # Calculated enthalpy of reaction Eucryptite -# Enthalpy of formation: -2124.41 kJ/mol + -delta_H -141.818 kJ/mol # Calculated enthalpy of reaction Eucryptite +# Enthalpy of formation: -2124.41 kJ/mol -analytic -2.2213e+0 -8.2498e-3 6.4838e+3 -1.4183e+0 1.0117e+2 # -Range: 0-300 Fayalite Fe2SiO4 + 4 H+ = SiO2 + 2 Fe+2 + 2 H2O log_k 19.1113 - -delta_H -152.256 kJ/mol # Calculated enthalpy of reaction Fayalite -# Enthalpy of formation: -354.119 kcal/mol + -delta_H -152.256 kJ/mol # Calculated enthalpy of reaction Fayalite +# Enthalpy of formation: -354.119 kcal/mol -analytic 1.3853e+1 -3.5501e-3 7.1496e+3 -6.871e+0 -6.331e+4 # -Range: 0-300 Fe Fe + 2 H+ + 0.5 O2 = Fe+2 + H2O log_k 59.0325 - -delta_H -372.029 kJ/mol # Calculated enthalpy of reaction Fe -# Enthalpy of formation: 0 kcal/mol + -delta_H -372.029 kJ/mol # Calculated enthalpy of reaction Fe +# Enthalpy of formation: 0 kcal/mol -analytic -6.2882e+1 -2.0379e-2 2.069e+4 2.3673e+1 3.2287e+2 # -Range: 0-300 Fe(OH)2 Fe(OH)2 + 2 H+ = Fe+2 + 2 H2O log_k 13.9045 - -delta_H -95.4089 kJ/mol # Calculated enthalpy of reaction Fe(OH)2 -# Enthalpy of formation: -568.525 kJ/mol + -delta_H -95.4089 kJ/mol # Calculated enthalpy of reaction Fe(OH)2 +# Enthalpy of formation: -568.525 kJ/mol -analytic -8.6666e+1 -1.844e-2 7.5723e+3 3.2597e+1 1.1818e+2 # -Range: 0-300 Fe(OH)3 Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O log_k 5.6556 - -delta_H -84.0824 kJ/mol # Calculated enthalpy of reaction Fe(OH)3 -# Enthalpy of formation: -823.013 kJ/mol + -delta_H -84.0824 kJ/mol # Calculated enthalpy of reaction Fe(OH)3 +# Enthalpy of formation: -823.013 kJ/mol -analytic -1.3316e+2 -3.1284e-2 7.9753e+3 4.9052e+1 1.2449e+2 # -Range: 0-300 Fe2(SO4)3 Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2 log_k 3.2058 - -delta_H -250.806 kJ/mol # Calculated enthalpy of reaction Fe2(SO4)3 -# Enthalpy of formation: -2577.16 kJ/mol + -delta_H -250.806 kJ/mol # Calculated enthalpy of reaction Fe2(SO4)3 +# Enthalpy of formation: -2577.16 kJ/mol -analytic -5.8649e+2 -2.3718e-1 2.2736e+4 2.3601e+2 3.5495e+2 # -Range: 0-300 FeF2 FeF2 = Fe+2 + 2 F- log_k -2.3817 - -delta_H -51.6924 kJ/mol # Calculated enthalpy of reaction FeF2 -# Enthalpy of formation: -711.26 kJ/mol + -delta_H -51.6924 kJ/mol # Calculated enthalpy of reaction FeF2 +# Enthalpy of formation: -711.26 kJ/mol -analytic -2.5687e+2 -8.4091e-2 8.4262e+3 1.0154e+2 1.3156e+2 # -Range: 0-300 FeF3 FeF3 = Fe+3 + 3 F- log_k -19.2388 - -delta_H -13.8072 kJ/mol # Calculated enthalpy of reaction FeF3 -# Enthalpy of formation: -249 kcal/mol + -delta_H -13.8072 kJ/mol # Calculated enthalpy of reaction FeF3 +# Enthalpy of formation: -249 kcal/mol -analytic -1.6215e+1 -3.745e-2 -1.8926e+3 5.8485e+0 -3.2134e+1 # -Range: 0-200 FeO FeO + 2 H+ = Fe+2 + H2O log_k 13.5318 - -delta_H -106.052 kJ/mol # Calculated enthalpy of reaction FeO -# Enthalpy of formation: -65.02 kcal/mol + -delta_H -106.052 kJ/mol # Calculated enthalpy of reaction FeO +# Enthalpy of formation: -65.02 kcal/mol -analytic -7.875e+1 -1.8268e-2 7.6852e+3 2.9074e+1 1.1994e+2 # -Range: 0-300 FeSO4 FeSO4 = Fe+2 + SO4-2 log_k 2.6565 - -delta_H -73.0878 kJ/mol # Calculated enthalpy of reaction FeSO4 -# Enthalpy of formation: -928.771 kJ/mol + -delta_H -73.0878 kJ/mol # Calculated enthalpy of reaction FeSO4 +# Enthalpy of formation: -928.771 kJ/mol -analytic -2.0794e+2 -7.6891e-2 7.8705e+3 8.3685e+1 1.2287e+2 # -Range: 0-300 FeV2O4 FeV2O4 + 8 H+ = Fe+2 + 2 V+3 + 4 H2O log_k 280.5528 - -delta_H -1733.42 kJ/mol # Calculated enthalpy of reaction FeV2O4 -# Enthalpy of formation: -5.8 kcal/mol + -delta_H -1733.42 kJ/mol # Calculated enthalpy of reaction FeV2O4 +# Enthalpy of formation: -5.8 kcal/mol -analytic -1.6736e+2 -1.9398e-2 9.5736e+4 5.3582e+1 1.6258e+3 # -Range: 0-200 Ferrite-Ca CaFe2O4 + 8 H+ = Ca+2 + 2 Fe+3 + 4 H2O log_k 21.5217 - -delta_H -264.738 kJ/mol # Calculated enthalpy of reaction Ferrite-Ca -# Enthalpy of formation: -363.494 kcal/mol + -delta_H -264.738 kJ/mol # Calculated enthalpy of reaction Ferrite-Ca +# Enthalpy of formation: -363.494 kcal/mol -analytic -2.8472e+2 -7.587e-2 2.0688e+4 1.0485e+2 3.2289e+2 # -Range: 0-300 Ferrite-Cu CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O log_k 10.316 - -delta_H -211.647 kJ/mol # Calculated enthalpy of reaction Ferrite-Cu -# Enthalpy of formation: -965.178 kJ/mol + -delta_H -211.647 kJ/mol # Calculated enthalpy of reaction Ferrite-Cu +# Enthalpy of formation: -965.178 kJ/mol -analytic -3.1271e+2 -7.9976e-2 1.8818e+4 1.1466e+2 2.9374e+2 # -Range: 0-300 Ferrite-Dicalcium Ca2Fe2O5 + 10 H+ = 2 Ca+2 + 2 Fe+3 + 5 H2O log_k 56.8331 - -delta_H -475.261 kJ/mol # Calculated enthalpy of reaction Ferrite-Dicalcium -# Enthalpy of formation: -2139.26 kJ/mol + -delta_H -475.261 kJ/mol # Calculated enthalpy of reaction Ferrite-Dicalcium +# Enthalpy of formation: -2139.26 kJ/mol -analytic -3.6277e+2 -9.5015e-2 3.3898e+4 1.3506e+2 5.2906e+2 # -Range: 0-300 Ferrite-Mg MgFe2O4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O log_k 21.0551 - -delta_H -280.056 kJ/mol # Calculated enthalpy of reaction Ferrite-Mg -# Enthalpy of formation: -1428.42 kJ/mol + -delta_H -280.056 kJ/mol # Calculated enthalpy of reaction Ferrite-Mg +# Enthalpy of formation: -1428.42 kJ/mol -analytic -2.8297e+2 -7.482e-2 2.1333e+4 1.0295e+2 3.3296e+2 # -Range: 0-300 Ferrite-Zn ZnFe2O4 + 8 H+ = Zn+2 + 2 Fe+3 + 4 H2O log_k 11.7342 - -delta_H -226.609 kJ/mol # Calculated enthalpy of reaction Ferrite-Zn -# Enthalpy of formation: -1169.29 kJ/mol + -delta_H -226.609 kJ/mol # Calculated enthalpy of reaction Ferrite-Zn +# Enthalpy of formation: -1169.29 kJ/mol -analytic -2.9809e+2 -7.7263e-2 1.9067e+4 1.0866e+2 2.9761e+2 # -Range: 0-300 Ferroselite FeSe2 + 0.5 H2O = 0.25 O2 + Fe+3 + H+ + 2 Se-2 log_k -80.7998 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ferroselite -# Enthalpy of formation: -25 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ferroselite +# Enthalpy of formation: -25 kcal/mol -analytic -7.2971e+1 -2.4992e-2 -1.6246e+4 2.186e+1 -2.5348e+2 # -Range: 0-300 Ferrosilite FeSiO3 + 2 H+ = Fe+2 + H2O + SiO2 log_k 7.4471 - -delta_H -60.6011 kJ/mol # Calculated enthalpy of reaction Ferrosilite -# Enthalpy of formation: -285.658 kcal/mol + -delta_H -60.6011 kJ/mol # Calculated enthalpy of reaction Ferrosilite +# Enthalpy of formation: -285.658 kcal/mol -analytic 9.0041e+0 3.7917e-3 5.1625e+3 -6.3009e+0 -3.9565e+5 # -Range: 0-300 Fluorapatite Ca5(PO4)3F + 3 H+ = F- + 3 HPO4-2 + 5 Ca+2 log_k -24.994 - -delta_H -90.8915 kJ/mol # Calculated enthalpy of reaction Fluorapatite -# Enthalpy of formation: -6836.12 kJ/mol + -delta_H -90.8915 kJ/mol # Calculated enthalpy of reaction Fluorapatite +# Enthalpy of formation: -6836.12 kJ/mol -analytic -9.3648e+2 -3.2688e-1 2.4398e+4 3.7461e+2 3.8098e+2 # -Range: 0-300 Fluorite CaF2 = Ca+2 + 2 F- log_k -10.037 - -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction Fluorite -# Enthalpy of formation: -293 kcal/mol + -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction Fluorite +# Enthalpy of formation: -293 kcal/mol -analytic -2.5036e+2 -8.4183e-2 4.9525e+3 1.0054e+2 7.7353e+1 # -Range: 0-300 Forsterite Mg2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mg+2 log_k 27.8626 - -delta_H -205.614 kJ/mol # Calculated enthalpy of reaction Forsterite -# Enthalpy of formation: -520 kcal/mol + -delta_H -205.614 kJ/mol # Calculated enthalpy of reaction Forsterite +# Enthalpy of formation: -520 kcal/mol -analytic -7.6195e+1 -1.4013e-2 1.4763e+4 2.509e+1 -3.0379e+5 # -Range: 0-300 Foshagite Ca4Si3O9(OH)2:0.5H2O + 8 H+ = 3 SiO2 + 4 Ca+2 + 5.5 H2O log_k 65.921 - -delta_H -359.839 kJ/mol # Calculated enthalpy of reaction Foshagite -# Enthalpy of formation: -1438.27 kcal/mol + -delta_H -359.839 kJ/mol # Calculated enthalpy of reaction Foshagite +# Enthalpy of formation: -1438.27 kcal/mol -analytic 2.9983e+1 5.5272e-3 2.3427e+4 -1.3879e+1 -8.9461e+5 # -Range: 0-300 Frankdicksonite BaF2 = Ba+2 + 2 F- log_k -5.76 - -delta_H 0 # Not possible to calculate enthalpy of reaction Frankdicksonite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Frankdicksonite +# Enthalpy of formation: 0 kcal/mol Freboldite CoSe = Co+2 + Se-2 log_k -24.3358 - -delta_H 0 # Not possible to calculate enthalpy of reaction Freboldite -# Enthalpy of formation: -15.295 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Freboldite +# Enthalpy of formation: -15.295 kcal/mol -analytic -1.3763e+1 -1.6924e-3 -3.6938e+3 9.3574e-1 -6.2723e+1 # -Range: 0-200 Ga Ga + 3 H+ + 0.75 O2 = Ga+3 + 1.5 H2O log_k 92.3567 - -delta_H -631.368 kJ/mol # Calculated enthalpy of reaction Ga -# Enthalpy of formation: 0 kJ/mol + -delta_H -631.368 kJ/mol # Calculated enthalpy of reaction Ga +# Enthalpy of formation: 0 kJ/mol -analytic -1.3027e+2 -3.9539e-2 3.6027e+4 4.628e+1 -8.5461e+4 # -Range: 0-300 Galena PbS + H+ = HS- + Pb+2 log_k -14.8544 - -delta_H 83.1361 kJ/mol # Calculated enthalpy of reaction Galena -# Enthalpy of formation: -23.5 kcal/mol + -delta_H 83.1361 kJ/mol # Calculated enthalpy of reaction Galena +# Enthalpy of formation: -23.5 kcal/mol -analytic -1.2124e+2 -4.3477e-2 -1.6463e+3 5.0454e+1 -2.5654e+1 # -Range: 0-300 Gaylussite CaNa2(CO3)2:5H2O + 2 H+ = Ca+2 + 2 HCO3- + 2 Na+ + 5 H2O log_k 11.1641 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gaylussite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Gaylussite +# Enthalpy of formation: 0 kcal/mol Gd Gd + 3 H+ + 0.75 O2 = Gd+3 + 1.5 H2O log_k 180.7573 - -delta_H -1106.67 kJ/mol # Calculated enthalpy of reaction Gd -# Enthalpy of formation: 0 kJ/mol + -delta_H -1106.67 kJ/mol # Calculated enthalpy of reaction Gd +# Enthalpy of formation: 0 kJ/mol -analytic -3.3949e+2 -6.5698e-2 7.4278e+4 1.2189e+2 -9.7055e+5 # -Range: 0-300 Gd(OH)3 Gd(OH)3 + 3 H+ = Gd+3 + 3 H2O log_k 15.5852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3 +# Enthalpy of formation: 0 kcal/mol Gd(OH)3(am) Gd(OH)3 + 3 H+ = Gd+3 + 3 H2O log_k 17.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3(am) +# Enthalpy of formation: 0 kcal/mol Gd2(CO3)3 Gd2(CO3)3 + 3 H+ = 2 Gd+3 + 3 HCO3- log_k -3.7136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd2(CO3)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd2(CO3)3 +# Enthalpy of formation: 0 kcal/mol Gd2O3 Gd2O3 + 6 H+ = 2 Gd+3 + 3 H2O log_k 53.8 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd2O3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd2O3 +# Enthalpy of formation: 0 kcal/mol GdF3:.5H2O GdF3:.5H2O = 0.5 H2O + Gd+3 + 3 F- log_k -16.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction GdF3:.5H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction GdF3:.5H2O +# Enthalpy of formation: 0 kcal/mol GdPO4:10H2O GdPO4:10H2O + H+ = Gd+3 + HPO4-2 + 10 H2O log_k -11.9782 - -delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4:10H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4:10H2O +# Enthalpy of formation: 0 kcal/mol Gehlenite Ca2Al2SiO7 + 10 H+ = SiO2 + 2 Al+3 + 2 Ca+2 + 5 H2O log_k 56.2997 - -delta_H -489.934 kJ/mol # Calculated enthalpy of reaction Gehlenite -# Enthalpy of formation: -951.225 kcal/mol + -delta_H -489.934 kJ/mol # Calculated enthalpy of reaction Gehlenite +# Enthalpy of formation: -951.225 kcal/mol -analytic -2.1784e+2 -6.72e-2 2.9779e+4 7.8488e+1 4.6473e+2 # -Range: 0-300 Gibbsite Al(OH)3 + 3 H+ = Al+3 + 3 H2O log_k 7.756 - -delta_H -102.788 kJ/mol # Calculated enthalpy of reaction Gibbsite -# Enthalpy of formation: -309.065 kcal/mol + -delta_H -102.788 kJ/mol # Calculated enthalpy of reaction Gibbsite +# Enthalpy of formation: -309.065 kcal/mol -analytic -1.1403e+2 -3.6453e-2 7.7236e+3 4.3134e+1 1.2055e+2 # -Range: 0-300 Gismondine Ca2Al4Si4O16:9H2O + 16 H+ = 2 Ca+2 + 4 Al+3 + 4 SiO2 + 17 H2O log_k 41.717 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gismondine -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Gismondine +# Enthalpy of formation: 0 kcal/mol Glauberite Na2Ca(SO4)2 = Ca+2 + 2 Na+ + 2 SO4-2 log_k -5.469 - -delta_H 0 # Not possible to calculate enthalpy of reaction Glauberite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Glauberite +# Enthalpy of formation: 0 kcal/mol Goethite FeOOH + 3 H+ = Fe+3 + 2 H2O log_k 0.5345 - -delta_H -61.9291 kJ/mol # Calculated enthalpy of reaction Goethite -# Enthalpy of formation: -559.328 kJ/mol + -delta_H -61.9291 kJ/mol # Calculated enthalpy of reaction Goethite +# Enthalpy of formation: -559.328 kJ/mol -analytic -6.0331e+1 -1.0847e-2 4.7759e+3 1.9429e+1 8.1122e+1 # -Range: 0-200 Greenalite Fe3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Fe+2 + 5 H2O log_k 22.6701 - -delta_H -165.297 kJ/mol # Calculated enthalpy of reaction Greenalite -# Enthalpy of formation: -787.778 kcal/mol + -delta_H -165.297 kJ/mol # Calculated enthalpy of reaction Greenalite +# Enthalpy of formation: -787.778 kcal/mol -analytic -1.4187e+1 -3.8377e-3 1.171e+4 1.6442e+0 -4.829e+5 # -Range: 0-300 Grossular Ca3Al2(SiO4)3 + 12 H+ = 2 Al+3 + 3 Ca+2 + 3 SiO2 + 6 H2O log_k 51.9228 - -delta_H -432.006 kJ/mol # Calculated enthalpy of reaction Grossular -# Enthalpy of formation: -1582.74 kcal/mol + -delta_H -432.006 kJ/mol # Calculated enthalpy of reaction Grossular +# Enthalpy of formation: -1582.74 kcal/mol -analytic 2.9389e+1 -2.2478e-2 2.0323e+4 -1.4624e+1 -2.5674e+5 # -Range: 0-300 Gypsum CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O log_k -4.4823 - -delta_H -1.66746 kJ/mol # Calculated enthalpy of reaction Gypsum -# Enthalpy of formation: -2022.69 kJ/mol + -delta_H -1.66746 kJ/mol # Calculated enthalpy of reaction Gypsum +# Enthalpy of formation: -2022.69 kJ/mol -analytic -2.4417e+2 -8.3329e-2 5.5958e+3 9.9301e+1 8.7389e+1 # -Range: 0-300 Gyrolite Ca2Si3O7(OH)2:1.5H2O + 4 H+ = 2 Ca+2 + 3 SiO2 + 4.5 H2O log_k 22.9099 - -delta_H -82.862 kJ/mol # Calculated enthalpy of reaction Gyrolite -# Enthalpy of formation: -1176.55 kcal/mol + -delta_H -82.862 kJ/mol # Calculated enthalpy of reaction Gyrolite +# Enthalpy of formation: -1176.55 kcal/mol -analytic -2.4416e+1 1.4646e-2 1.6181e+4 2.3723e+0 -1.5369e+6 # -Range: 0-300 HTcO4 HTcO4 = H+ + TcO4- log_k 5.9566 - -delta_H -12.324 kJ/mol # Calculated enthalpy of reaction HTcO4 -# Enthalpy of formation: -703.945 kJ/mol + -delta_H -12.324 kJ/mol # Calculated enthalpy of reaction HTcO4 +# Enthalpy of formation: -703.945 kJ/mol -analytic 3.0005e+1 7.6416e-3 -5.3546e+1 -1.0568e+1 -9.1953e-1 # -Range: 0-200 Haiweeite Ca(UO2)2(Si2O5)3:5H2O + 6 H+ = Ca+2 + 2 UO2+2 + 6 SiO2 + 8 H2O log_k -7.0413 - -delta_H 0 # Not possible to calculate enthalpy of reaction Haiweeite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Haiweeite +# Enthalpy of formation: 0 kcal/mol Halite NaCl = Cl- + Na+ log_k 1.5855 - -delta_H 3.7405 kJ/mol # Calculated enthalpy of reaction Halite -# Enthalpy of formation: -98.26 kcal/mol + -delta_H 3.7405 kJ/mol # Calculated enthalpy of reaction Halite +# Enthalpy of formation: -98.26 kcal/mol -analytic -1.0163e+2 -3.4761e-2 2.2796e+3 4.2802e+1 3.5602e+1 # -Range: 0-300 Hatrurite Ca3SiO5 + 6 H+ = SiO2 + 3 Ca+2 + 3 H2O log_k 73.4056 - -delta_H -434.684 kJ/mol # Calculated enthalpy of reaction Hatrurite -# Enthalpy of formation: -700.234 kcal/mol + -delta_H -434.684 kJ/mol # Calculated enthalpy of reaction Hatrurite +# Enthalpy of formation: -700.234 kcal/mol -analytic -4.5448e+1 -1.9998e-2 2.38e+4 1.8494e+1 -7.3385e+4 # -Range: 0-300 Hausmannite Mn3O4 + 8 H+ = Mn+2 + 2 Mn+3 + 4 H2O log_k 10.1598 - -delta_H -268.121 kJ/mol # Calculated enthalpy of reaction Hausmannite -# Enthalpy of formation: -1387.83 kJ/mol + -delta_H -268.121 kJ/mol # Calculated enthalpy of reaction Hausmannite +# Enthalpy of formation: -1387.83 kJ/mol -analytic -2.06e+2 -2.2214e-2 2.016e+4 6.27e+1 3.1464e+2 # -Range: 0-300 Heazlewoodite Ni3S2 + 4 H+ + 0.5 O2 = H2O + 2 HS- + 3 Ni+2 log_k 28.2477 - -delta_H -270.897 kJ/mol # Calculated enthalpy of reaction Heazlewoodite -# Enthalpy of formation: -203.012 kJ/mol + -delta_H -270.897 kJ/mol # Calculated enthalpy of reaction Heazlewoodite +# Enthalpy of formation: -203.012 kJ/mol -analytic -3.5439e+2 -1.174e-1 2.1811e+4 1.3919e+2 3.4044e+2 # -Range: 0-300 Hedenbergite CaFe(SiO3)2 + 4 H+ = Ca+2 + Fe+2 + 2 H2O + 2 SiO2 log_k 19.606 - -delta_H -124.507 kJ/mol # Calculated enthalpy of reaction Hedenbergite -# Enthalpy of formation: -678.276 kcal/mol + -delta_H -124.507 kJ/mol # Calculated enthalpy of reaction Hedenbergite +# Enthalpy of formation: -678.276 kcal/mol -analytic -1.9473e+1 1.5288e-3 1.291e+4 2.1729e+0 -9.0058e+5 # -Range: 0-300 Hematite Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O log_k 0.1086 - -delta_H -129.415 kJ/mol # Calculated enthalpy of reaction Hematite -# Enthalpy of formation: -197.72 kcal/mol + -delta_H -129.415 kJ/mol # Calculated enthalpy of reaction Hematite +# Enthalpy of formation: -197.72 kcal/mol -analytic -2.2015e+2 -6.029e-2 1.1812e+4 8.0253e+1 1.8438e+2 # -Range: 0-300 Hercynite FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O log_k 28.8484 - -delta_H -345.961 kJ/mol # Calculated enthalpy of reaction Hercynite -# Enthalpy of formation: -1966.45 kJ/mol + -delta_H -345.961 kJ/mol # Calculated enthalpy of reaction Hercynite +# Enthalpy of formation: -1966.45 kJ/mol -analytic -3.1848e+2 -7.9501e-2 2.5892e+4 1.1483e+2 4.0412e+2 # -Range: 0-300 Herzenbergite SnS + H+ = HS- + Sn+2 log_k -15.5786 - -delta_H 81.6466 kJ/mol # Calculated enthalpy of reaction Herzenbergite -# Enthalpy of formation: -25.464 kcal/mol + -delta_H 81.6466 kJ/mol # Calculated enthalpy of reaction Herzenbergite +# Enthalpy of formation: -25.464 kcal/mol -analytic -1.3576e+2 -4.6594e-2 -1.1572e+3 5.574e+1 -1.8018e+1 # -Range: 0-300 @@ -12721,2915 +12721,2915 @@ Heulandite # Ba.065Sr.175Ca.585K.132Na.383Al2.165Si6.835O18:6 +8.6600 H+ = + 0.0650 Ba++ + 0.1320 K+ + 0.1750 Sr++ + 0.3830 Na+ + 0.5850 Ca++ + 2.1650 Al+++ + 6.8350 SiO2 + 10.3300 H2O Ba.065Sr.175Ca.585K.132Na.383Al2.165Si6.835O18:6H2O + 8.66 H+ = 0.065 Ba+2 + 0.132 K+ + 0.175 Sr+2 + 0.383 Na+ + 0.585 Ca+2 + 2.165 Al+3 + 6.835 SiO2 + 10.33 H2O log_k 3.3506 - -delta_H -97.2942 kJ/mol # Calculated enthalpy of reaction Heulandite -# Enthalpy of formation: -10594.5 kJ/mol + -delta_H -97.2942 kJ/mol # Calculated enthalpy of reaction Heulandite +# Enthalpy of formation: -10594.5 kJ/mol -analytic -1.8364e+1 2.7879e-2 2.8426e+4 -1.7427e+1 -3.4723e+6 # -Range: 0-300 Hexahydrite MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O log_k -1.7268 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hexahydrite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Hexahydrite +# Enthalpy of formation: 0 kcal/mol Hf(s) Hf + 4 H+ + O2 = Hf+4 + 2 H2O log_k 189.9795 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hf -# Enthalpy of formation: -0.003 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf +# Enthalpy of formation: -0.003 kJ/mol HfB2 HfB2 + 2.75 H+ + 2.25 H2O = 0.75 B(OH)3 + Hf+4 + 1.25 BH4- log_k 55.7691 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfB2 -# Enthalpy of formation: -78.6 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HfB2 +# Enthalpy of formation: -78.6 kJ/mol HfBr2 HfBr2 + 2 H+ + 0.5 O2 = H2O + Hf+4 + 2 Br- log_k 114.9446 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfBr2 -# Enthalpy of formation: -98 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HfBr2 +# Enthalpy of formation: -98 kJ/mol HfBr4 HfBr4 = Hf+4 + 4 Br- log_k 48.2921 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfBr4 -# Enthalpy of formation: -183.1 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HfBr4 +# Enthalpy of formation: -183.1 kJ/mol HfC HfC + 3 H+ + 2 O2 = H2O + HCO3- + Hf+4 log_k 215.0827 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfC -# Enthalpy of formation: -54 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HfC +# Enthalpy of formation: -54 kJ/mol HfCl2 HfCl2 + 2 H+ + 0.5 O2 = H2O + Hf+4 + 2 Cl- log_k 109.1624 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfCl2 -# Enthalpy of formation: -125 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HfCl2 +# Enthalpy of formation: -125 kJ/mol HfCl4 HfCl4 = Hf+4 + 4 Cl- log_k 38.0919 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfCl4 -# Enthalpy of formation: -236.7 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HfCl4 +# Enthalpy of formation: -236.7 kJ/mol HfF2 HfF2 + 2 H+ + 0.5 O2 = H2O + Hf+4 + 2 F- log_k 81.7647 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfF2 -# Enthalpy of formation: -235 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HfF2 +# Enthalpy of formation: -235 kJ/mol HfF4 HfF4 = Hf+4 + 4 F- log_k -19.2307 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfF4 -# Enthalpy of formation: -461.4 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HfF4 +# Enthalpy of formation: -461.4 kJ/mol HfI2 HfI2 + 2 H+ + 0.5 O2 = H2O + Hf+4 + 2 I- log_k 117.4971 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfI2 -# Enthalpy of formation: -65 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HfI2 +# Enthalpy of formation: -65 kJ/mol HfI4 HfI4 = Hf+4 + 4 I- log_k 54.1798 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfI4 -# Enthalpy of formation: -118 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HfI4 +# Enthalpy of formation: -118 kJ/mol HfN HfN + 4 H+ + 0.25 O2 = 0.5 H2O + Hf+4 + NH3 log_k 69.4646 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfN -# Enthalpy of formation: -89.3 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HfN +# Enthalpy of formation: -89.3 kJ/mol HfO2 HfO2 + 4 H+ = Hf+4 + 2 H2O log_k 1.1829 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfO2 -# Enthalpy of formation: -267.1 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HfO2 +# Enthalpy of formation: -267.1 kJ/mol HfS2 HfS2 + 2 H+ = Hf+4 + 2 HS- log_k -1.5845 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfS2 -# Enthalpy of formation: -140 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HfS2 +# Enthalpy of formation: -140 kJ/mol HfS3 HfS3 + H+ = HS- + Hf+4 + S2-2 log_k -18.9936 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfS3 -# Enthalpy of formation: -149 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HfS3 +# Enthalpy of formation: -149 kJ/mol Hg2SO4 Hg2SO4 = Hg2+2 + SO4-2 log_k -6.117 - -delta_H 0.30448 kJ/mol # Calculated enthalpy of reaction Hg2SO4 -# Enthalpy of formation: -743.09 kJ/mol + -delta_H 0.30448 kJ/mol # Calculated enthalpy of reaction Hg2SO4 +# Enthalpy of formation: -743.09 kJ/mol -analytic -3.2342e+1 -1.9881e-2 1.6292e+3 1.0781e+1 2.7677e+1 # -Range: 0-200 Hg2SeO3 Hg2SeO3 = Hg2+2 + SeO3-2 log_k -14.2132 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hg2SeO3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Hg2SeO3 +# Enthalpy of formation: 0 kcal/mol HgSeO3 HgSeO3 = Hg+2 + SeO3-2 log_k -13.8957 - -delta_H 0 # Not possible to calculate enthalpy of reaction HgSeO3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HgSeO3 +# Enthalpy of formation: 0 kcal/mol Hillebrandite Ca2SiO3(OH)2:0.17H2O + 4 H+ = SiO2 + 2 Ca+2 + 3.17 H2O log_k 36.819 - -delta_H -203.074 kJ/mol # Calculated enthalpy of reaction Hillebrandite -# Enthalpy of formation: -637.404 kcal/mol + -delta_H -203.074 kJ/mol # Calculated enthalpy of reaction Hillebrandite +# Enthalpy of formation: -637.404 kcal/mol -analytic -1.936e+1 -7.5176e-3 1.1947e+4 8.0558e+0 -1.4504e+5 # -Range: 0-300 Hinsdalite Al3PPbSO8(OH)6 + 7 H+ = HPO4-2 + Pb+2 + SO4-2 + 3 Al+3 + 6 H2O log_k 9.8218 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hinsdalite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Hinsdalite +# Enthalpy of formation: 0 kcal/mol Ho Ho + 3 H+ + 0.75 O2 = Ho+3 + 1.5 H2O log_k 182.8097 - -delta_H -1126.75 kJ/mol # Calculated enthalpy of reaction Ho -# Enthalpy of formation: 0 kJ/mol + -delta_H -1126.75 kJ/mol # Calculated enthalpy of reaction Ho +# Enthalpy of formation: 0 kJ/mol -analytic -6.5903e+1 -2.819e-2 5.937e+4 2.3421e+1 9.2643e+2 # -Range: 0-300 Ho(OH)3 Ho(OH)3 + 3 H+ = Ho+3 + 3 H2O log_k 15.3852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3 +# Enthalpy of formation: 0 kcal/mol Ho(OH)3(am) Ho(OH)3 + 3 H+ = Ho+3 + 3 H2O log_k 17.7852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3(am) +# Enthalpy of formation: 0 kcal/mol Ho2(CO3)3 Ho2(CO3)3 + 3 H+ = 2 Ho+3 + 3 HCO3- log_k -2.8136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho2(CO3)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho2(CO3)3 +# Enthalpy of formation: 0 kcal/mol Ho2O3 Ho2O3 + 6 H+ = 2 Ho+3 + 3 H2O log_k 47.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho2O3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho2O3 +# Enthalpy of formation: 0 kcal/mol HoF3:.5H2O HoF3:.5H2O = 0.5 H2O + Ho+3 + 3 F- log_k -16.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction HoF3:.5H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HoF3:.5H2O +# Enthalpy of formation: 0 kcal/mol HoPO4:10H2O HoPO4:10H2O + H+ = HPO4-2 + Ho+3 + 10 H2O log_k -11.8782 - -delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4:10H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4:10H2O +# Enthalpy of formation: 0 kcal/mol Hopeite Zn3(PO4)2:4H2O + 2 H+ = 2 HPO4-2 + 3 Zn+2 + 4 H2O log_k -10.6563 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hopeite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Hopeite +# Enthalpy of formation: 0 kcal/mol Huntite CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3- log_k 10.301 - -delta_H -171.096 kJ/mol # Calculated enthalpy of reaction Huntite -# Enthalpy of formation: -1082.6 kcal/mol + -delta_H -171.096 kJ/mol # Calculated enthalpy of reaction Huntite +# Enthalpy of formation: -1082.6 kcal/mol -analytic -6.5e+2 -1.9671e-1 2.4815e+4 2.5688e+2 3.874e+2 # -Range: 0-300 Hydroboracite MgCaB6O11:6H2O + 4 H+ + H2O = Ca+2 + Mg+2 + 6 B(OH)3 log_k 20.3631 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hydroboracite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Hydroboracite +# Enthalpy of formation: 0 kcal/mol Hydrocerussite Pb3(CO3)2(OH)2 + 4 H+ = 2 H2O + 2 HCO3- + 3 Pb+2 log_k 1.8477 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hydrocerussite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Hydrocerussite +# Enthalpy of formation: 0 kcal/mol Hydromagnesite Mg5(CO3)4(OH)2:4H2O + 6 H+ = 4 HCO3- + 5 Mg+2 + 6 H2O log_k 30.8539 - -delta_H -289.696 kJ/mol # Calculated enthalpy of reaction Hydromagnesite -# Enthalpy of formation: -1557.09 kcal/mol + -delta_H -289.696 kJ/mol # Calculated enthalpy of reaction Hydromagnesite +# Enthalpy of formation: -1557.09 kcal/mol -analytic -7.9288e+2 -2.1448e-1 3.6749e+4 3.0888e+2 5.7367e+2 # -Range: 0-300 Hydrophilite CaCl2 = Ca+2 + 2 Cl- log_k 11.7916 - -delta_H -81.4545 kJ/mol # Calculated enthalpy of reaction Hydrophilite -# Enthalpy of formation: -795.788 kJ/mol + -delta_H -81.4545 kJ/mol # Calculated enthalpy of reaction Hydrophilite +# Enthalpy of formation: -795.788 kJ/mol -analytic -2.2278e+2 -8.1414e-2 9.0298e+3 9.2349e+1 1.4097e+2 # -Range: 0-300 Hydroxylapatite Ca5(OH)(PO4)3 + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 log_k -3.0746 - -delta_H -191.982 kJ/mol # Calculated enthalpy of reaction Hydroxylapatite -# Enthalpy of formation: -6685.52 kJ/mol + -delta_H -191.982 kJ/mol # Calculated enthalpy of reaction Hydroxylapatite +# Enthalpy of formation: -6685.52 kJ/mol -analytic -8.5221e+2 -2.943e-1 2.8125e+4 3.4044e+2 4.3911e+2 # -Range: 0-300 Hydrozincite Zn5(OH)6(CO3)2 + 8 H+ = 2 HCO3- + 5 Zn+2 + 6 H2O log_k 30.3076 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hydrozincite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Hydrozincite +# Enthalpy of formation: 0 kcal/mol I2 I2 + H2O = 0.5 O2 + 2 H+ + 2 I- log_k -24.8084 - -delta_H 165.967 kJ/mol # Calculated enthalpy of reaction I2 -# Enthalpy of formation: 0 kJ/mol + -delta_H 165.967 kJ/mol # Calculated enthalpy of reaction I2 +# Enthalpy of formation: 0 kJ/mol -analytic -1.7135e+2 -6.281e-2 -4.7225e+3 7.3181e+1 -7.364e+1 # -Range: 0-300 Ice H2O = H2O log_k 0.1387 - -delta_H 6.74879 kJ/mol # Calculated enthalpy of reaction Ice -# Enthalpy of formation: -69.93 kcal/mol + -delta_H 6.74879 kJ/mol # Calculated enthalpy of reaction Ice +# Enthalpy of formation: -69.93 kcal/mol -analytic -2.326e+1 4.7948e-4 7.7351e+2 8.3499e+0 1.3143e+1 # -Range: 0-200 Illite K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2 + 8 H+ = 0.25 Mg+2 + 0.6 K+ + 2.3 Al+3 + 3.5 SiO2 + 5 H2O log_k 9.026 - -delta_H -171.764 kJ/mol # Calculated enthalpy of reaction Illite -# Enthalpy of formation: -1394.71 kcal/mol + -delta_H -171.764 kJ/mol # Calculated enthalpy of reaction Illite +# Enthalpy of formation: -1394.71 kcal/mol -analytic 2.6069e+1 -1.2553e-3 1.367e+4 -2.0232e+1 -1.1204e+6 # -Range: 0-300 Ilmenite FeTiO3 + 2 H+ + H2O = Fe+2 + Ti(OH)4 log_k 0.9046 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ilmenite -# Enthalpy of formation: -1236.65 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ilmenite +# Enthalpy of formation: -1236.65 kJ/mol In In + 3 H+ + 0.75 O2 = In+3 + 1.5 H2O log_k 81.6548 - -delta_H -524.257 kJ/mol # Calculated enthalpy of reaction In -# Enthalpy of formation: 0 kJ/mol + -delta_H -524.257 kJ/mol # Calculated enthalpy of reaction In +# Enthalpy of formation: 0 kJ/mol -analytic -1.1773e+2 -3.7657e-2 3.1802e+4 4.2438e+1 -9.6348e+4 # -Range: 0-300 Jadeite NaAl(SiO3)2 + 4 H+ = Al+3 + Na+ + 2 H2O + 2 SiO2 log_k 8.3888 - -delta_H -84.4415 kJ/mol # Calculated enthalpy of reaction Jadeite -# Enthalpy of formation: -722.116 kcal/mol + -delta_H -84.4415 kJ/mol # Calculated enthalpy of reaction Jadeite +# Enthalpy of formation: -722.116 kcal/mol -analytic 1.5934e+0 5.0757e-3 9.5602e+3 -7.0164e+0 -8.4454e+5 # -Range: 0-300 Jarosite KFe3(SO4)2(OH)6 + 6 H+ = K+ + 2 SO4-2 + 3 Fe+3 + 6 H2O log_k -9.3706 - -delta_H -191.343 kJ/mol # Calculated enthalpy of reaction Jarosite -# Enthalpy of formation: -894.79 kcal/mol + -delta_H -191.343 kJ/mol # Calculated enthalpy of reaction Jarosite +# Enthalpy of formation: -894.79 kcal/mol -analytic -1.0813e+2 -5.0381e-2 9.6893e+3 3.2832e+1 1.6457e+2 # -Range: 0-200 Jarosite-Na NaFe3(SO4)2(OH)6 + 6 H+ = Na+ + 2 SO4-2 + 3 Fe+3 + 6 H2O log_k -5.4482 - -delta_H 0 # Not possible to calculate enthalpy of reaction Jarosite-Na -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Jarosite-Na +# Enthalpy of formation: 0 kcal/mol K K + H+ + 0.25 O2 = 0.5 H2O + K+ log_k 70.9861 - -delta_H -392.055 kJ/mol # Calculated enthalpy of reaction K -# Enthalpy of formation: 0 kJ/mol + -delta_H -392.055 kJ/mol # Calculated enthalpy of reaction K +# Enthalpy of formation: 0 kJ/mol -analytic -3.1102e+1 -1.0003e-2 2.1338e+4 1.3534e+1 3.3296e+2 # -Range: 0-300 K-Feldspar KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 log_k -0.2753 - -delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction K-Feldspar -# Enthalpy of formation: -949.188 kcal/mol + -delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction K-Feldspar +# Enthalpy of formation: -949.188 kcal/mol -analytic -1.0684e+0 1.3111e-2 1.1671e+4 -9.9129e+0 -1.5855e+6 # -Range: 0-300 K2CO3:1.5H2O K2CO3:1.5H2O + H+ = HCO3- + 1.5 H2O + 2 K+ log_k 13.3785 - -delta_H 0 # Not possible to calculate enthalpy of reaction K2CO3:1.5H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction K2CO3:1.5H2O +# Enthalpy of formation: 0 kcal/mol K2O K2O + 2 H+ = H2O + 2 K+ log_k 84.0405 - -delta_H -427.006 kJ/mol # Calculated enthalpy of reaction K2O -# Enthalpy of formation: -86.8 kcal/mol + -delta_H -427.006 kJ/mol # Calculated enthalpy of reaction K2O +# Enthalpy of formation: -86.8 kcal/mol -analytic -1.8283e+1 -5.2255e-3 2.3184e+4 1.0553e+1 3.6177e+2 # -Range: 0-300 K2Se K2Se = Se-2 + 2 K+ log_k 11.2925 - -delta_H 0 # Not possible to calculate enthalpy of reaction K2Se -# Enthalpy of formation: -92 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction K2Se +# Enthalpy of formation: -92 kcal/mol -analytic 1.8182e+1 7.8828e-3 2.6345e+3 -7.3075e+0 4.4732e+1 # -Range: 0-200 K2UO4 K2UO4 + 4 H+ = UO2+2 + 2 H2O + 2 K+ log_k 33.8714 - -delta_H -174.316 kJ/mol # Calculated enthalpy of reaction K2UO4 -# Enthalpy of formation: -1920.7 kJ/mol + -delta_H -174.316 kJ/mol # Calculated enthalpy of reaction K2UO4 +# Enthalpy of formation: -1920.7 kJ/mol -analytic -7.0905e+1 -2.568e-3 1.2244e+4 2.6056e+1 2.0794e+2 # -Range: 0-200 K3H(SO4)2 K3H(SO4)2 = H+ + 2 SO4-2 + 3 K+ log_k -3.6233 - -delta_H 0 # Not possible to calculate enthalpy of reaction K3H(SO4)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction K3H(SO4)2 +# Enthalpy of formation: 0 kcal/mol K8H4(CO3)6:3H2O K8H4(CO3)6:3H2O + 2 H+ = 3 H2O + 6 HCO3- + 8 K+ log_k 27.7099 - -delta_H 0 # Not possible to calculate enthalpy of reaction K8H4(CO3)6:3H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction K8H4(CO3)6:3H2O +# Enthalpy of formation: 0 kcal/mol KAl(SO4)2 KAl(SO4)2 = Al+3 + K+ + 2 SO4-2 log_k 3.3647 - -delta_H -139.485 kJ/mol # Calculated enthalpy of reaction KAl(SO4)2 -# Enthalpy of formation: -2470.29 kJ/mol + -delta_H -139.485 kJ/mol # Calculated enthalpy of reaction KAl(SO4)2 +# Enthalpy of formation: -2470.29 kJ/mol -analytic -4.2785e+2 -1.6303e-1 1.5311e+4 1.7312e+2 2.3904e+2 # -Range: 0-300 KBr KBr = Br- + K+ log_k 1.0691 - -delta_H 20.125 kJ/mol # Calculated enthalpy of reaction KBr -# Enthalpy of formation: -393.798 kJ/mol + -delta_H 20.125 kJ/mol # Calculated enthalpy of reaction KBr +# Enthalpy of formation: -393.798 kJ/mol -analytic -7.3164e+1 -3.124e-2 4.814e+2 3.3104e+1 7.5336e+0 # -Range: 0-300 KMgCl3 KMgCl3 = K+ + Mg+2 + 3 Cl- log_k 21.2618 - -delta_H -132.768 kJ/mol # Calculated enthalpy of reaction KMgCl3 -# Enthalpy of formation: -1086.6 kJ/mol + -delta_H -132.768 kJ/mol # Calculated enthalpy of reaction KMgCl3 +# Enthalpy of formation: -1086.6 kJ/mol -analytic -8.4641e+0 -3.2688e-2 5.1496e+3 8.9652e+0 8.745e+1 # -Range: 0-200 KMgCl3:2H2O KMgCl3:2H2O = K+ + Mg+2 + 2 H2O + 3 Cl- log_k 13.9755 - -delta_H -76.8449 kJ/mol # Calculated enthalpy of reaction KMgCl3:2H2O -# Enthalpy of formation: -1714.2 kJ/mol + -delta_H -76.8449 kJ/mol # Calculated enthalpy of reaction KMgCl3:2H2O +# Enthalpy of formation: -1714.2 kJ/mol -analytic -5.9982e+1 -3.3015e-2 4.6174e+3 2.7602e+1 7.8431e+1 # -Range: 0-200 KNaCO3:6H2O KNaCO3:6H2O + H+ = HCO3- + K+ + Na+ + 6 H2O log_k 10.2593 - -delta_H 0 # Not possible to calculate enthalpy of reaction KNaCO3:6H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction KNaCO3:6H2O +# Enthalpy of formation: 0 kcal/mol KTcO4 KTcO4 = K+ + TcO4- log_k -2.2667 - -delta_H 53.2363 kJ/mol # Calculated enthalpy of reaction KTcO4 -# Enthalpy of formation: -1021.67 kJ/mol + -delta_H 53.2363 kJ/mol # Calculated enthalpy of reaction KTcO4 +# Enthalpy of formation: -1021.67 kJ/mol -analytic 1.8058e+1 -8.4795e-4 -2.3985e+3 -4.1788e+0 -1.5029e+5 # -Range: 0-300 KUO2AsO4 KUO2AsO4 + 2 H+ = H2AsO4- + K+ + UO2+2 log_k -4.1741 - -delta_H 0 # Not possible to calculate enthalpy of reaction KUO2AsO4 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction KUO2AsO4 +# Enthalpy of formation: 0 kcal/mol Kainite KMgClSO4:3H2O = Cl- + K+ + Mg+2 + SO4-2 + 3 H2O log_k -0.3114 - -delta_H 0 # Not possible to calculate enthalpy of reaction Kainite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Kainite +# Enthalpy of formation: 0 kcal/mol Kalicinite KHCO3 = HCO3- + K+ log_k 0.2837 - -delta_H 0 # Not possible to calculate enthalpy of reaction Kalicinite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Kalicinite +# Enthalpy of formation: 0 kcal/mol Kalsilite KAlSiO4 + 4 H+ = Al+3 + K+ + SiO2 + 2 H2O log_k 10.8987 - -delta_H -108.583 kJ/mol # Calculated enthalpy of reaction Kalsilite -# Enthalpy of formation: -509.408 kcal/mol + -delta_H -108.583 kJ/mol # Calculated enthalpy of reaction Kalsilite +# Enthalpy of formation: -509.408 kcal/mol -analytic -6.7595e+0 -7.4301e-3 6.538e+3 1.8999e-1 -2.288e+5 # -Range: 0-300 Kaolinite Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 SiO2 + 5 H2O log_k 6.8101 - -delta_H -151.779 kJ/mol # Calculated enthalpy of reaction Kaolinite -# Enthalpy of formation: -982.221 kcal/mol + -delta_H -151.779 kJ/mol # Calculated enthalpy of reaction Kaolinite +# Enthalpy of formation: -982.221 kcal/mol -analytic 1.6835e+1 -7.8939e-3 7.7636e+3 -1.219e+1 -3.2354e+5 # -Range: 0-300 Karelianite V2O3 + 6 H+ = 2 V+3 + 3 H2O log_k 9.9424 - -delta_H -160.615 kJ/mol # Calculated enthalpy of reaction Karelianite -# Enthalpy of formation: -1218.98 kJ/mol + -delta_H -160.615 kJ/mol # Calculated enthalpy of reaction Karelianite +# Enthalpy of formation: -1218.98 kJ/mol -analytic -2.7961e+1 -7.1499e-3 6.7749e+3 5.8146e+0 2.6039e+5 # -Range: 0-300 Kasolite Pb(UO2)SiO4:H2O + 4 H+ = Pb+2 + SiO2 + UO2+2 + 3 H2O log_k 7.2524 - -delta_H 0 # Not possible to calculate enthalpy of reaction Kasolite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Kasolite +# Enthalpy of formation: 0 kcal/mol Katoite Ca3Al2H12O12 + 12 H+ = 2 Al+3 + 3 Ca+2 + 12 H2O log_k 78.9437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Katoite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Katoite +# Enthalpy of formation: 0 kcal/mol Kieserite MgSO4:H2O = H2O + Mg+2 + SO4-2 log_k -0.267 - -delta_H 0 # Not possible to calculate enthalpy of reaction Kieserite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Kieserite +# Enthalpy of formation: 0 kcal/mol Klockmannite CuSe = Cu+2 + Se-2 log_k -41.6172 - -delta_H 0 # Not possible to calculate enthalpy of reaction Klockmannite -# Enthalpy of formation: -10 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Klockmannite +# Enthalpy of formation: -10 kcal/mol -analytic -2.3021e+1 -2.1458e-3 -8.5938e+3 4.39e+0 -1.4593e+2 # -Range: 0-200 Krutaite CuSe2 + H2O = 0.5 O2 + Cu+2 + 2 H+ + 2 Se-2 log_k -107.6901 - -delta_H 0 # Not possible to calculate enthalpy of reaction Krutaite -# Enthalpy of formation: -11.5 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Krutaite +# Enthalpy of formation: -11.5 kcal/mol -analytic -3.7735e+1 -8.7548e-4 -2.6352e+4 7.5528e+0 -4.4749e+2 # -Range: 0-200 Kyanite Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O log_k 15.674 - -delta_H -230.919 kJ/mol # Calculated enthalpy of reaction Kyanite -# Enthalpy of formation: -616.897 kcal/mol + -delta_H -230.919 kJ/mol # Calculated enthalpy of reaction Kyanite +# Enthalpy of formation: -616.897 kcal/mol -analytic -7.3335e+1 -3.2853e-2 1.2166e+4 2.3412e+1 1.8986e+2 # -Range: 0-300 La La + 3 H+ + 0.75 O2 = La+3 + 1.5 H2O log_k 184.7155 - -delta_H -1129.26 kJ/mol # Calculated enthalpy of reaction La -# Enthalpy of formation: 0 kJ/mol + -delta_H -1129.26 kJ/mol # Calculated enthalpy of reaction La +# Enthalpy of formation: 0 kJ/mol -analytic -5.9508e+1 -2.7578e-2 5.9327e+4 2.1589e+1 9.2577e+2 # -Range: 0-300 La(OH)3 La(OH)3 + 3 H+ = La+3 + 3 H2O log_k 20.2852 - -delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3 +# Enthalpy of formation: 0 kcal/mol La(OH)3(am) La(OH)3 + 3 H+ = La+3 + 3 H2O log_k 23.4852 - -delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3(am) +# Enthalpy of formation: 0 kcal/mol La2(CO3)3:8H2O La2(CO3)3:8H2O + 3 H+ = 2 La+3 + 3 HCO3- + 8 H2O log_k -4.3136 - -delta_H 0 # Not possible to calculate enthalpy of reaction La2(CO3)3:8H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction La2(CO3)3:8H2O +# Enthalpy of formation: 0 kcal/mol La2O3 La2O3 + 6 H+ = 2 La+3 + 3 H2O log_k 66.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction La2O3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction La2O3 +# Enthalpy of formation: 0 kcal/mol LaCl3 LaCl3 = La+3 + 3 Cl- log_k 14.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3 +# Enthalpy of formation: 0 kcal/mol LaCl3:7H2O LaCl3:7H2O = La+3 + 3 Cl- + 7 H2O log_k 4.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3:7H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3:7H2O +# Enthalpy of formation: 0 kcal/mol LaF3:.5H2O LaF3:.5H2O = 0.5 H2O + La+3 + 3 F- log_k -18.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction LaF3:.5H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction LaF3:.5H2O +# Enthalpy of formation: 0 kcal/mol LaPO4:10H2O LaPO4:10H2O + H+ = HPO4-2 + La+3 + 10 H2O log_k -12.3782 - -delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4:10H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4:10H2O +# Enthalpy of formation: 0 kcal/mol Lammerite Cu3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Cu+2 log_k 1.5542 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lammerite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Lammerite +# Enthalpy of formation: 0 kcal/mol Lanarkite Pb2(SO4)O + 2 H+ = H2O + SO4-2 + 2 Pb+2 log_k -0.4692 - -delta_H -22.014 kJ/mol # Calculated enthalpy of reaction Lanarkite -# Enthalpy of formation: -1171.59 kJ/mol + -delta_H -22.014 kJ/mol # Calculated enthalpy of reaction Lanarkite +# Enthalpy of formation: -1171.59 kJ/mol -analytic 5.1071e+0 -1.6655e-2 0e+0 0e+0 -5.566e+4 # -Range: 0-200 Lansfordite MgCO3:5H2O + H+ = HCO3- + Mg+2 + 5 H2O log_k 4.8409 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lansfordite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Lansfordite +# Enthalpy of formation: 0 kcal/mol Larnite Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O log_k 38.4665 - -delta_H -227.061 kJ/mol # Calculated enthalpy of reaction Larnite -# Enthalpy of formation: -551.74 kcal/mol + -delta_H -227.061 kJ/mol # Calculated enthalpy of reaction Larnite +# Enthalpy of formation: -551.74 kcal/mol -analytic 2.69e+1 -2.1833e-3 1.09e+4 -9.5257e+0 -7.2537e+4 # -Range: 0-300 Laumontite CaAl2Si4O12:4H2O + 8 H+ = Ca+2 + 2 Al+3 + 4 SiO2 + 8 H2O log_k 13.6667 - -delta_H -184.657 kJ/mol # Calculated enthalpy of reaction Laumontite -# Enthalpy of formation: -1728.66 kcal/mol + -delta_H -184.657 kJ/mol # Calculated enthalpy of reaction Laumontite +# Enthalpy of formation: -1728.66 kcal/mol -analytic 1.1904e+0 8.1763e-3 1.9005e+4 -1.4561e+1 -1.5851e+6 # -Range: 0-300 Laurite RuS2 = Ru+2 + S2-2 log_k -73.2649 - -delta_H 0 # Not possible to calculate enthalpy of reaction Laurite -# Enthalpy of formation: -199.586 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Laurite +# Enthalpy of formation: -199.586 kJ/mol Lawrencite FeCl2 = Fe+2 + 2 Cl- log_k 9.0945 - -delta_H -84.7665 kJ/mol # Calculated enthalpy of reaction Lawrencite -# Enthalpy of formation: -341.65 kJ/mol + -delta_H -84.7665 kJ/mol # Calculated enthalpy of reaction Lawrencite +# Enthalpy of formation: -341.65 kJ/mol -analytic -2.2798e+2 -8.1819e-2 9.262e+3 9.3097e+1 1.4459e+2 # -Range: 0-300 Lawsonite CaAl2Si2O7(OH)2:H2O + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 6 H2O log_k 22.2132 - -delta_H -244.806 kJ/mol # Calculated enthalpy of reaction Lawsonite -# Enthalpy of formation: -1158.1 kcal/mol + -delta_H -244.806 kJ/mol # Calculated enthalpy of reaction Lawsonite +# Enthalpy of formation: -1158.1 kcal/mol -analytic 1.3995e+1 -1.7668e-2 1.0119e+4 -8.31e+0 1.5789e+2 # -Range: 0-300 Leonite K2Mg(SO4)2:4H2O = Mg+2 + 2 K+ + 2 SO4-2 + 4 H2O log_k -4.1123 - -delta_H 0 # Not possible to calculate enthalpy of reaction Leonite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Leonite +# Enthalpy of formation: 0 kcal/mol Li Li + H+ + 0.25 O2 = 0.5 H2O + Li+ log_k 72.7622 - -delta_H -418.339 kJ/mol # Calculated enthalpy of reaction Li -# Enthalpy of formation: 0 kJ/mol + -delta_H -418.339 kJ/mol # Calculated enthalpy of reaction Li +# Enthalpy of formation: 0 kJ/mol -analytic -1.0227e+2 -1.8118e-2 2.6262e+4 3.8056e+1 -1.6166e+5 # -Range: 0-300 Li2Se Li2Se + 1.5 O2 = SeO3-2 + 2 Li+ log_k 102.8341 - -delta_H -646.236 kJ/mol # Calculated enthalpy of reaction Li2Se -# Enthalpy of formation: -96 kcal/mol + -delta_H -646.236 kJ/mol # Calculated enthalpy of reaction Li2Se +# Enthalpy of formation: -96 kcal/mol -analytic 1.1933e+2 -6.9663e-3 2.7509e+4 -4.3124e+1 4.671e+2 # -Range: 0-200 Li2UO4 Li2UO4 + 4 H+ = UO2+2 + 2 H2O + 2 Li+ log_k 27.8421 - -delta_H -179.384 kJ/mol # Calculated enthalpy of reaction Li2UO4 -# Enthalpy of formation: -1968.2 kJ/mol + -delta_H -179.384 kJ/mol # Calculated enthalpy of reaction Li2UO4 +# Enthalpy of formation: -1968.2 kJ/mol -analytic -1.447e+2 -1.2024e-2 1.4899e+4 5.0984e+1 2.5306e+2 # -Range: 0-200 LiUO2AsO4 LiUO2AsO4 + 2 H+ = H2AsO4- + Li+ + UO2+2 log_k -0.7862 - -delta_H 0 # Not possible to calculate enthalpy of reaction LiUO2AsO4 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction LiUO2AsO4 +# Enthalpy of formation: 0 kcal/mol Lime CaO + 2 H+ = Ca+2 + H2O log_k 32.5761 - -delta_H -193.832 kJ/mol # Calculated enthalpy of reaction Lime -# Enthalpy of formation: -151.79 kcal/mol + -delta_H -193.832 kJ/mol # Calculated enthalpy of reaction Lime +# Enthalpy of formation: -151.79 kcal/mol -analytic -7.2686e+1 -1.7654e-2 1.2199e+4 2.8128e+1 1.9037e+2 # -Range: 0-300 Linnaeite Co3S4 + 4 H+ = Co+2 + 2 Co+3 + 4 HS- log_k -106.9017 - -delta_H 420.534 kJ/mol # Calculated enthalpy of reaction Linnaeite -# Enthalpy of formation: -85.81 kcal/mol + -delta_H 420.534 kJ/mol # Calculated enthalpy of reaction Linnaeite +# Enthalpy of formation: -85.81 kcal/mol -analytic -6.0034e+2 -2.0179e-1 -9.2145e+3 2.3618e+2 -1.4361e+2 # -Range: 0-300 Litharge PbO + 2 H+ = H2O + Pb+2 log_k 12.6388 - -delta_H -65.9118 kJ/mol # Calculated enthalpy of reaction Litharge -# Enthalpy of formation: -219.006 kJ/mol + -delta_H -65.9118 kJ/mol # Calculated enthalpy of reaction Litharge +# Enthalpy of formation: -219.006 kJ/mol -analytic -1.8683e+1 -2.0211e-3 4.1876e+3 7.2239e+0 7.1118e+1 # -Range: 0-200 Lopezite K2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 K+ log_k -17.4366 - -delta_H 81.9227 kJ/mol # Calculated enthalpy of reaction Lopezite -# Enthalpy of formation: -493.003 kcal/mol + -delta_H 81.9227 kJ/mol # Calculated enthalpy of reaction Lopezite +# Enthalpy of formation: -493.003 kcal/mol -analytic 7.8359e+1 -2.2908e-2 -9.3812e+3 -2.3245e+1 -1.5933e+2 # -Range: 0-200 Lu Lu + 3 H+ + 0.75 O2 = Lu+3 + 1.5 H2O log_k 181.3437 - -delta_H -1122.15 kJ/mol # Calculated enthalpy of reaction Lu -# Enthalpy of formation: 0 kJ/mol + -delta_H -1122.15 kJ/mol # Calculated enthalpy of reaction Lu +# Enthalpy of formation: 0 kJ/mol -analytic -6.895e+1 -2.8643e-2 5.9209e+4 2.4332e+1 9.2392e+2 # -Range: 0-300 Lu(OH)3 Lu(OH)3 + 3 H+ = Lu+3 + 3 H2O log_k 14.4852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3 +# Enthalpy of formation: 0 kcal/mol Lu(OH)3(am) Lu(OH)3 + 3 H+ = Lu+3 + 3 H2O log_k 18.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3(am) +# Enthalpy of formation: 0 kcal/mol Lu2(CO3)3 Lu2(CO3)3 + 3 H+ = 2 Lu+3 + 3 HCO3- log_k -2.0136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu2(CO3)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu2(CO3)3 +# Enthalpy of formation: 0 kcal/mol Lu2O3 Lu2O3 + 6 H+ = 2 Lu+3 + 3 H2O log_k 45 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu2O3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu2O3 +# Enthalpy of formation: 0 kcal/mol LuF3:.5H2O LuF3:.5H2O = 0.5 H2O + Lu+3 + 3 F- log_k -15.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction LuF3:.5H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction LuF3:.5H2O +# Enthalpy of formation: 0 kcal/mol LuPO4:10H2O LuPO4:10H2O + H+ = HPO4-2 + Lu+3 + 10 H2O log_k -11.6782 - -delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4:10H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4:10H2O +# Enthalpy of formation: 0 kcal/mol Magnesiochromite MgCr2O4 + 8 H+ = Mg+2 + 2 Cr+3 + 4 H2O log_k 21.6927 - -delta_H -302.689 kJ/mol # Calculated enthalpy of reaction Magnesiochromite -# Enthalpy of formation: -1783.6 kJ/mol + -delta_H -302.689 kJ/mol # Calculated enthalpy of reaction Magnesiochromite +# Enthalpy of formation: -1783.6 kJ/mol -analytic -1.7376e+2 -8.7429e-3 2.16e+4 5.0762e+1 3.6685e+2 # -Range: 0-200 Magnesite MgCO3 + H+ = HCO3- + Mg+2 log_k 2.2936 - -delta_H -44.4968 kJ/mol # Calculated enthalpy of reaction Magnesite -# Enthalpy of formation: -265.63 kcal/mol + -delta_H -44.4968 kJ/mol # Calculated enthalpy of reaction Magnesite +# Enthalpy of formation: -265.63 kcal/mol -analytic -1.6665e+2 -4.9469e-2 6.4344e+3 6.5506e+1 1.0045e+2 # -Range: 0-300 Magnetite Fe3O4 + 8 H+ = Fe+2 + 2 Fe+3 + 4 H2O log_k 10.4724 - -delta_H -216.597 kJ/mol # Calculated enthalpy of reaction Magnetite -# Enthalpy of formation: -267.25 kcal/mol + -delta_H -216.597 kJ/mol # Calculated enthalpy of reaction Magnetite +# Enthalpy of formation: -267.25 kcal/mol -analytic -3.051e+2 -7.9919e-2 1.8709e+4 1.1178e+2 2.9203e+2 # -Range: 0-300 Malachite Cu2CO3(OH)2 + 3 H+ = HCO3- + 2 Cu+2 + 2 H2O log_k 5.9399 - -delta_H -76.2827 kJ/mol # Calculated enthalpy of reaction Malachite -# Enthalpy of formation: -251.9 kcal/mol + -delta_H -76.2827 kJ/mol # Calculated enthalpy of reaction Malachite +# Enthalpy of formation: -251.9 kcal/mol -analytic -2.7189e+2 -6.9454e-2 1.1451e+4 1.0511e+2 1.7877e+2 # -Range: 0-300 Manganite MnO(OH) + 3 H+ = Mn+3 + 2 H2O log_k -0.1646 - -delta_H 0 # Not possible to calculate enthalpy of reaction Manganite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Manganite +# Enthalpy of formation: 0 kcal/mol Manganosite MnO + 2 H+ = H2O + Mn+2 log_k 17.924 - -delta_H -121.215 kJ/mol # Calculated enthalpy of reaction Manganosite -# Enthalpy of formation: -92.07 kcal/mol + -delta_H -121.215 kJ/mol # Calculated enthalpy of reaction Manganosite +# Enthalpy of formation: -92.07 kcal/mol -analytic -8.4114e+1 -1.849e-2 8.7792e+3 3.1561e+1 1.3702e+2 # -Range: 0-300 Margarite CaAl4Si2O10(OH)2 + 14 H+ = Ca+2 + 2 SiO2 + 4 Al+3 + 8 H2O log_k 41.0658 - -delta_H -522.192 kJ/mol # Calculated enthalpy of reaction Margarite -# Enthalpy of formation: -1485.8 kcal/mol + -delta_H -522.192 kJ/mol # Calculated enthalpy of reaction Margarite +# Enthalpy of formation: -1485.8 kcal/mol -analytic -2.3138e+2 -8.2788e-2 3.0154e+4 7.9148e+1 4.706e+2 # -Range: 0-300 Massicot PbO + 2 H+ = H2O + Pb+2 log_k 12.821 - -delta_H -67.6078 kJ/mol # Calculated enthalpy of reaction Massicot -# Enthalpy of formation: -217.31 kJ/mol + -delta_H -67.6078 kJ/mol # Calculated enthalpy of reaction Massicot +# Enthalpy of formation: -217.31 kJ/mol -analytic -1.8738e+1 -2.0125e-3 4.2739e+3 7.2018e+0 7.2584e+1 # -Range: 0-200 Matlockite PbFCl = Cl- + F- + Pb+2 log_k -9.43 - -delta_H 0 # Not possible to calculate enthalpy of reaction Matlockite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Matlockite +# Enthalpy of formation: 0 kcal/mol Maximum_Microcline KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 log_k -0.2753 - -delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction Maximum_Microcline -# Enthalpy of formation: -949.188 kcal/mol + -delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction Maximum_Microcline +# Enthalpy of formation: -949.188 kcal/mol -analytic -9.4387e+0 1.3561e-2 1.2656e+4 -7.4925e+0 -1.6795e+6 # -Range: 0-300 Mayenite Ca12Al14O33 + 66 H+ = 12 Ca+2 + 14 Al+3 + 33 H2O log_k 494.2199 - -delta_H -4056.77 kJ/mol # Calculated enthalpy of reaction Mayenite -# Enthalpy of formation: -4644 kcal/mol + -delta_H -4056.77 kJ/mol # Calculated enthalpy of reaction Mayenite +# Enthalpy of formation: -4644 kcal/mol -analytic -1.4778e+3 -2.9898e-1 2.4918e+5 4.9518e+2 4.2319e+3 # -Range: 0-200 Melanterite FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O log_k -2.349 - -delta_H 11.7509 kJ/mol # Calculated enthalpy of reaction Melanterite -# Enthalpy of formation: -3014.48 kJ/mol + -delta_H 11.7509 kJ/mol # Calculated enthalpy of reaction Melanterite +# Enthalpy of formation: -3014.48 kJ/mol -analytic -2.623e+2 -7.2469e-2 6.5854e+3 1.0484e+2 1.0284e+2 # -Range: 0-300 Mercallite KHSO4 = H+ + K+ + SO4-2 log_k -1.4389 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mercallite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Mercallite +# Enthalpy of formation: 0 kcal/mol Merwinite MgCa3(SiO4)2 + 8 H+ = Mg+2 + 2 SiO2 + 3 Ca+2 + 4 H2O log_k 68.514 - -delta_H -430.069 kJ/mol # Calculated enthalpy of reaction Merwinite -# Enthalpy of formation: -1090.8 kcal/mol + -delta_H -430.069 kJ/mol # Calculated enthalpy of reaction Merwinite +# Enthalpy of formation: -1090.8 kcal/mol -analytic -2.2524e+2 -4.2525e-2 3.5619e+4 7.9984e+1 -9.8259e+5 # -Range: 0-300 Mesolite Na.676Ca.657Al1.99Si3.01O10:2.647H2O + 7.96 H+ = 0.657 Ca+2 + 0.676 Na+ + 1.99 Al+3 + 3.01 SiO2 + 6.627 H2O log_k 13.6191 - -delta_H -179.744 kJ/mol # Calculated enthalpy of reaction Mesolite -# Enthalpy of formation: -5947.05 kJ/mol + -delta_H -179.744 kJ/mol # Calculated enthalpy of reaction Mesolite +# Enthalpy of formation: -5947.05 kJ/mol -analytic 7.1993e+0 5.9356e-3 1.4717e+4 -1.3627e+1 -9.8863e+5 # -Range: 0-300 Metacinnabar HgS + H+ = HS- + Hg+2 log_k -38.5979 - -delta_H 203.426 kJ/mol # Calculated enthalpy of reaction Metacinnabar -# Enthalpy of formation: -11.8 kcal/mol + -delta_H 203.426 kJ/mol # Calculated enthalpy of reaction Metacinnabar +# Enthalpy of formation: -11.8 kcal/mol -analytic -1.5399e+2 -4.674e-2 -6.7875e+3 6.1456e+1 -1.0587e+2 # -Range: 0-300 Mg Mg + 2 H+ + 0.5 O2 = H2O + Mg+2 log_k 122.5365 - -delta_H -745.731 kJ/mol # Calculated enthalpy of reaction Mg -# Enthalpy of formation: 0 kJ/mol + -delta_H -745.731 kJ/mol # Calculated enthalpy of reaction Mg +# Enthalpy of formation: 0 kJ/mol -analytic -6.5988e+1 -1.9356e-2 4.0318e+4 2.3862e+1 6.2914e+2 # -Range: 0-300 Mg1.25SO4(OH)0.5:0.5H2O Mg1.25SO4(OH)0.5:0.5H2O + 0.5 H+ = H2O + SO4-2 + 1.25 Mg+2 log_k 5.26 - -delta_H -97.1054 kJ/mol # Calculated enthalpy of reaction Mg1.25SO4(OH)0.5:0.5H2O -# Enthalpy of formation: -401.717 kcal/mol + -delta_H -97.1054 kJ/mol # Calculated enthalpy of reaction Mg1.25SO4(OH)0.5:0.5H2O +# Enthalpy of formation: -401.717 kcal/mol -analytic -2.6791e+2 -8.7078e-2 1.109e+4 1.0583e+2 1.7312e+2 # -Range: 0-300 Mg1.5SO4(OH) Mg1.5SO4(OH) + H+ = H2O + SO4-2 + 1.5 Mg+2 log_k 9.2551 - -delta_H -125.832 kJ/mol # Calculated enthalpy of reaction Mg1.5SO4(OH) -# Enthalpy of formation: -422.693 kcal/mol + -delta_H -125.832 kJ/mol # Calculated enthalpy of reaction Mg1.5SO4(OH) +# Enthalpy of formation: -422.693 kcal/mol -analytic -2.8698e+2 -9.197e-2 1.3088e+4 1.1304e+2 2.0432e+2 # -Range: 0-300 Mg2V2O7 Mg2V2O7 + H2O = 2 H+ + 2 Mg+2 + 2 VO4-3 log_k -30.9025 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mg2V2O7 -# Enthalpy of formation: -2836.23 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Mg2V2O7 +# Enthalpy of formation: -2836.23 kJ/mol MgBr2 MgBr2 = Mg+2 + 2 Br- log_k 28.5302 - -delta_H -190.15 kJ/mol # Calculated enthalpy of reaction MgBr2 -# Enthalpy of formation: -124 kcal/mol + -delta_H -190.15 kJ/mol # Calculated enthalpy of reaction MgBr2 +# Enthalpy of formation: -124 kcal/mol -analytic -2.1245e+2 -7.6168e-2 1.4466e+4 8.694e+1 2.2579e+2 # -Range: 0-300 MgBr2:6H2O MgBr2:6H2O = Mg+2 + 2 Br- + 6 H2O log_k 5.1656 - -delta_H -14.2682 kJ/mol # Calculated enthalpy of reaction MgBr2:6H2O -# Enthalpy of formation: -2409.73 kJ/mol + -delta_H -14.2682 kJ/mol # Calculated enthalpy of reaction MgBr2:6H2O +# Enthalpy of formation: -2409.73 kJ/mol -analytic -1.3559e+2 -1.6479e-2 5.8571e+3 5.0924e+1 9.9508e+1 # -Range: 0-200 MgCl2:2H2O MgCl2:2H2O = Mg+2 + 2 Cl- + 2 H2O log_k 12.7763 - -delta_H -92.0895 kJ/mol # Calculated enthalpy of reaction MgCl2:2H2O -# Enthalpy of formation: -1279.71 kJ/mol + -delta_H -92.0895 kJ/mol # Calculated enthalpy of reaction MgCl2:2H2O +# Enthalpy of formation: -1279.71 kJ/mol -analytic -2.5409e+2 -8.1413e-2 1.0941e+4 1.0281e+2 1.708e+2 # -Range: 0-300 MgCl2:4H2O MgCl2:4H2O = Mg+2 + 2 Cl- + 4 H2O log_k 7.3581 - -delta_H -44.4602 kJ/mol # Calculated enthalpy of reaction MgCl2:4H2O -# Enthalpy of formation: -1899.01 kJ/mol + -delta_H -44.4602 kJ/mol # Calculated enthalpy of reaction MgCl2:4H2O +# Enthalpy of formation: -1899.01 kJ/mol -analytic -2.7604e+2 -8.1648e-2 9.5501e+3 1.114e+2 1.491e+2 # -Range: 0-300 MgCl2:H2O MgCl2:H2O = H2O + Mg+2 + 2 Cl- log_k 16.1187 - -delta_H -119.326 kJ/mol # Calculated enthalpy of reaction MgCl2:H2O -# Enthalpy of formation: -966.631 kJ/mol + -delta_H -119.326 kJ/mol # Calculated enthalpy of reaction MgCl2:H2O +# Enthalpy of formation: -966.631 kJ/mol -analytic -2.4414e+2 -8.131e-2 1.1862e+4 9.8878e+1 1.8516e+2 # -Range: 0-300 MgOHCl MgOHCl + H+ = Cl- + H2O + Mg+2 log_k 15.9138 - -delta_H -118.897 kJ/mol # Calculated enthalpy of reaction MgOHCl -# Enthalpy of formation: -191.2 kcal/mol + -delta_H -118.897 kJ/mol # Calculated enthalpy of reaction MgOHCl +# Enthalpy of formation: -191.2 kcal/mol -analytic -1.6614e+2 -4.9715e-2 1.0311e+4 6.5578e+1 1.6093e+2 # -Range: 0-300 MgSO4 MgSO4 = Mg+2 + SO4-2 log_k 4.8781 - -delta_H -90.6421 kJ/mol # Calculated enthalpy of reaction MgSO4 -# Enthalpy of formation: -1284.92 kJ/mol + -delta_H -90.6421 kJ/mol # Calculated enthalpy of reaction MgSO4 +# Enthalpy of formation: -1284.92 kJ/mol -analytic -2.2439e+2 -7.9688e-2 9.3058e+3 8.9622e+1 1.4527e+2 # -Range: 0-300 MgSeO3 MgSeO3 = Mg+2 + SeO3-2 log_k 1.7191 - -delta_H -74.9647 kJ/mol # Calculated enthalpy of reaction MgSeO3 -# Enthalpy of formation: -215.15 kcal/mol + -delta_H -74.9647 kJ/mol # Calculated enthalpy of reaction MgSeO3 +# Enthalpy of formation: -215.15 kcal/mol -analytic -2.2593e+2 -8.1045e-2 8.4609e+3 9.0278e+1 1.3209e+2 # -Range: 0-300 MgSeO3:6H2O MgSeO3:6H2O = Mg+2 + SeO3-2 + 6 H2O log_k -3.4222 - -delta_H 11.7236 kJ/mol # Calculated enthalpy of reaction MgSeO3:6H2O -# Enthalpy of formation: -645.771 kcal/mol + -delta_H 11.7236 kJ/mol # Calculated enthalpy of reaction MgSeO3:6H2O +# Enthalpy of formation: -645.771 kcal/mol -analytic -1.2807e+2 -1.5418e-2 4.0565e+3 4.6728e+1 6.8929e+1 # -Range: 0-200 MgUO4 MgUO4 + 4 H+ = Mg+2 + UO2+2 + 2 H2O log_k 23.0023 - -delta_H -199.336 kJ/mol # Calculated enthalpy of reaction MgUO4 -# Enthalpy of formation: -1857.3 kJ/mol + -delta_H -199.336 kJ/mol # Calculated enthalpy of reaction MgUO4 +# Enthalpy of formation: -1857.3 kJ/mol -analytic -9.9954e+1 -2.0142e-2 1.3078e+4 3.4386e+1 2.041e+2 # -Range: 0-300 MgV2O6 MgV2O6 + 2 H2O = Mg+2 + 2 VO4-3 + 4 H+ log_k -45.8458 - -delta_H 0 # Not possible to calculate enthalpy of reaction MgV2O6 -# Enthalpy of formation: -2201.88 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MgV2O6 +# Enthalpy of formation: -2201.88 kJ/mol Millerite NiS + H+ = HS- + Ni+2 log_k -8.0345 - -delta_H 12.089 kJ/mol # Calculated enthalpy of reaction Millerite -# Enthalpy of formation: -82.171 kJ/mol + -delta_H 12.089 kJ/mol # Calculated enthalpy of reaction Millerite +# Enthalpy of formation: -82.171 kJ/mol -analytic -1.4848e+2 -4.8834e-2 2.6981e+3 5.8976e+1 4.2145e+1 # -Range: 0-300 Minium Pb3O4 + 8 H+ = Pb+4 + 2 Pb+2 + 4 H2O log_k 16.2585 - -delta_H 0 # Not possible to calculate enthalpy of reaction Minium -# Enthalpy of formation: -718.493 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Minium +# Enthalpy of formation: -718.493 kJ/mol Minnesotaite Fe3Si4O10(OH)2 + 6 H+ = 3 Fe+2 + 4 H2O + 4 SiO2 log_k 13.9805 - -delta_H -105.211 kJ/mol # Calculated enthalpy of reaction Minnesotaite -# Enthalpy of formation: -1153.37 kcal/mol + -delta_H -105.211 kJ/mol # Calculated enthalpy of reaction Minnesotaite +# Enthalpy of formation: -1153.37 kcal/mol -analytic -1.8812e+1 1.7261e-2 1.9804e+4 -6.441e+0 -2.0433e+6 # -Range: 0-300 Mirabilite Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O log_k -1.1398 - -delta_H 79.4128 kJ/mol # Calculated enthalpy of reaction Mirabilite -# Enthalpy of formation: -4328 kJ/mol + -delta_H 79.4128 kJ/mol # Calculated enthalpy of reaction Mirabilite +# Enthalpy of formation: -4328 kJ/mol -analytic -2.1877e+2 -3.6692e-3 5.9214e+3 8.0361e+1 1.0063e+2 # -Range: 0-200 Misenite K8H6(SO4)7 = 6 H+ + 7 SO4-2 + 8 K+ log_k -11.0757 - -delta_H 0 # Not possible to calculate enthalpy of reaction Misenite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Misenite +# Enthalpy of formation: 0 kcal/mol Mn Mn + 2 H+ + 0.5 O2 = H2O + Mn+2 log_k 82.9505 - -delta_H -500.369 kJ/mol # Calculated enthalpy of reaction Mn -# Enthalpy of formation: 0 kJ/mol + -delta_H -500.369 kJ/mol # Calculated enthalpy of reaction Mn +# Enthalpy of formation: 0 kJ/mol -analytic -6.5558e+1 -2.0429e-2 2.7571e+4 2.5098e+1 4.3024e+2 # -Range: 0-300 Mn(OH)2(am) Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O log_k 15.3102 - -delta_H -97.1779 kJ/mol # Calculated enthalpy of reaction Mn(OH)2(am) -# Enthalpy of formation: -695.096 kJ/mol + -delta_H -97.1779 kJ/mol # Calculated enthalpy of reaction Mn(OH)2(am) +# Enthalpy of formation: -695.096 kJ/mol -analytic -7.8518e+1 -7.5357e-3 8.0198e+3 2.7955e+1 1.3621e+2 # -Range: 0-200 Mn(OH)3 Mn(OH)3 + 3 H+ = Mn+3 + 3 H2O log_k 6.3412 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3 +# Enthalpy of formation: 0 kcal/mol Mn3(PO4)2 Mn3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Mn+2 log_k 0.8167 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn3(PO4)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn3(PO4)2 +# Enthalpy of formation: 0 kcal/mol MnCl2:2H2O MnCl2:2H2O = Mn+2 + 2 Cl- + 2 H2O log_k 4.0067 - -delta_H -34.4222 kJ/mol # Calculated enthalpy of reaction MnCl2:2H2O -# Enthalpy of formation: -1092.01 kJ/mol + -delta_H -34.4222 kJ/mol # Calculated enthalpy of reaction MnCl2:2H2O +# Enthalpy of formation: -1092.01 kJ/mol -analytic -6.2823e+1 -2.3959e-2 2.9931e+3 2.5834e+1 5.085e+1 # -Range: 0-200 MnCl2:4H2O MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O log_k 2.7563 - -delta_H -10.7019 kJ/mol # Calculated enthalpy of reaction MnCl2:4H2O -# Enthalpy of formation: -1687.41 kJ/mol + -delta_H -10.7019 kJ/mol # Calculated enthalpy of reaction MnCl2:4H2O +# Enthalpy of formation: -1687.41 kJ/mol -analytic -1.1049e+2 -2.3376e-2 4.0458e+3 4.3097e+1 6.8742e+1 # -Range: 0-200 MnCl2:H2O MnCl2:H2O = H2O + Mn+2 + 2 Cl- log_k 5.5517 - -delta_H -50.8019 kJ/mol # Calculated enthalpy of reaction MnCl2:H2O -# Enthalpy of formation: -789.793 kJ/mol + -delta_H -50.8019 kJ/mol # Calculated enthalpy of reaction MnCl2:H2O +# Enthalpy of formation: -789.793 kJ/mol -analytic -4.5051e+1 -2.5923e-2 2.8739e+3 1.9674e+1 4.8818e+1 # -Range: 0-200 MnHPO4 MnHPO4 = HPO4-2 + Mn+2 log_k -12.947 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4 +# Enthalpy of formation: 0 kcal/mol MnO2(gamma) MnO2 = 0.5 Mn+2 + 0.5 MnO4-2 log_k -16.1261 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnO2(gamma) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MnO2(gamma) +# Enthalpy of formation: 0 kcal/mol MnSO4 MnSO4 = Mn+2 + SO4-2 log_k 2.6561 - -delta_H -64.8718 kJ/mol # Calculated enthalpy of reaction MnSO4 -# Enthalpy of formation: -1065.33 kJ/mol + -delta_H -64.8718 kJ/mol # Calculated enthalpy of reaction MnSO4 +# Enthalpy of formation: -1065.33 kJ/mol -analytic -2.3088e+2 -8.2694e-2 8.1653e+3 9.3256e+1 1.2748e+2 # -Range: 0-300 MnSe MnSe = Mn+2 + Se-2 log_k -10.6848 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnSe -# Enthalpy of formation: -37 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MnSe +# Enthalpy of formation: -37 kcal/mol -analytic -5.996e+1 -1.5963e-2 1.2813e+3 2.0095e+1 2.001e+1 # -Range: 0-300 MnSeO3 MnSeO3 = Mn+2 + SeO3-2 log_k -7.27 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO3 +# Enthalpy of formation: 0 kcal/mol MnSeO3:2H2O MnSeO3:2H2O = Mn+2 + SeO3-2 + 2 H2O log_k -6.3219 - -delta_H 14.0792 kJ/mol # Calculated enthalpy of reaction MnSeO3:2H2O -# Enthalpy of formation: -314.423 kcal/mol + -delta_H 14.0792 kJ/mol # Calculated enthalpy of reaction MnSeO3:2H2O +# Enthalpy of formation: -314.423 kcal/mol -analytic -4.3625e+1 -2.0426e-2 -2.5368e+2 1.7876e+1 -4.2927e+0 # -Range: 0-200 MnV2O6 MnV2O6 + 2 H2O = Mn+2 + 2 VO4-3 + 4 H+ log_k -52.0751 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnV2O6 -# Enthalpy of formation: -447.9 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MnV2O6 +# Enthalpy of formation: -447.9 kcal/mol Mo Mo + 1.5 O2 + H2O = MoO4-2 + 2 H+ log_k 109.323 - -delta_H -693.845 kJ/mol # Calculated enthalpy of reaction Mo -# Enthalpy of formation: 0 kJ/mol + -delta_H -693.845 kJ/mol # Calculated enthalpy of reaction Mo +# Enthalpy of formation: 0 kJ/mol -analytic -2.0021e+2 -8.3006e-2 4.1629e+4 8.0219e+1 -3.457e+5 # -Range: 0-300 MoSe2 MoSe2 + 3 H2O + 0.5 O2 = MoO4-2 + 2 Se-2 + 6 H+ log_k -55.1079 - -delta_H 0 # Not possible to calculate enthalpy of reaction MoSe2 -# Enthalpy of formation: -47 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MoSe2 +# Enthalpy of formation: -47 kcal/mol -analytic 1.3882e+2 -1.859e-3 -1.7231e+4 -5.4797e+1 -2.9265e+2 # -Range: 0-200 Modderite CoAs + 3 H+ = AsH3 + Co+3 log_k -49.5512 - -delta_H 189.016 kJ/mol # Calculated enthalpy of reaction Modderite -# Enthalpy of formation: -12.208 kcal/mol + -delta_H 189.016 kJ/mol # Calculated enthalpy of reaction Modderite +# Enthalpy of formation: -12.208 kcal/mol Molysite FeCl3 = Fe+3 + 3 Cl- log_k 13.5517 - -delta_H -151.579 kJ/mol # Calculated enthalpy of reaction Molysite -# Enthalpy of formation: -399.24 kJ/mol + -delta_H -151.579 kJ/mol # Calculated enthalpy of reaction Molysite +# Enthalpy of formation: -399.24 kJ/mol -analytic -3.181e+2 -1.2357e-1 1.386e+4 1.301e+2 2.1637e+2 # -Range: 0-300 Monohydrocalcite CaCO3:H2O + H+ = Ca+2 + H2O + HCO3- log_k 2.6824 - -delta_H -20.5648 kJ/mol # Calculated enthalpy of reaction Monohydrocalcite -# Enthalpy of formation: -1498.29 kJ/mol + -delta_H -20.5648 kJ/mol # Calculated enthalpy of reaction Monohydrocalcite +# Enthalpy of formation: -1498.29 kJ/mol -analytic -7.2614e+1 -1.7217e-2 3.185e+3 2.8185e+1 5.4111e+1 # -Range: 0-200 Monteponite CdO + 2 H+ = Cd+2 + H2O log_k 15.0972 - -delta_H -103.386 kJ/mol # Calculated enthalpy of reaction Monteponite -# Enthalpy of formation: -258.35 kJ/mol + -delta_H -103.386 kJ/mol # Calculated enthalpy of reaction Monteponite +# Enthalpy of formation: -258.35 kJ/mol -analytic -5.0057e+1 -6.3629e-3 7.0898e+3 1.7486e+1 1.2041e+2 # -Range: 0-200 Monticellite CaMgSiO4 + 4 H+ = Ca+2 + Mg+2 + SiO2 + 2 H2O log_k 29.5852 - -delta_H -195.711 kJ/mol # Calculated enthalpy of reaction Monticellite -# Enthalpy of formation: -540.8 kcal/mol + -delta_H -195.711 kJ/mol # Calculated enthalpy of reaction Monticellite +# Enthalpy of formation: -540.8 kcal/mol -analytic 1.573e+1 -3.5567e-3 9.0789e+3 -6.3007e+0 1.4166e+2 # -Range: 0-300 Montmor-Ca Ca.165Mg.33Al1.67Si4O10(OH)2 + 6 H+ = 0.165 Ca+2 + 0.33 Mg+2 + 1.67 Al+3 + 4 H2O + 4 SiO2 log_k 2.4952 - -delta_H -100.154 kJ/mol # Calculated enthalpy of reaction Montmor-Ca -# Enthalpy of formation: -1361.5 kcal/mol + -delta_H -100.154 kJ/mol # Calculated enthalpy of reaction Montmor-Ca +# Enthalpy of formation: -1361.5 kcal/mol -analytic 6.0725e+0 1.0644e-2 1.6024e+4 -1.6334e+1 -1.7982e+6 # -Range: 0-300 Montmor-Cs Cs.33Mg.33Al1.67Si4O10(OH)2 + 6 H+ = 0.33 Cs+ + 0.33 Mg+2 + 1.67 Al+3 + 4 H2O + 4 SiO2 log_k 1.9913 - -delta_H -87.2259 kJ/mol # Calculated enthalpy of reaction Montmor-Cs -# Enthalpy of formation: -1363.52 kcal/mol + -delta_H -87.2259 kJ/mol # Calculated enthalpy of reaction Montmor-Cs +# Enthalpy of formation: -1363.52 kcal/mol -analytic 9.9136e+0 1.2496e-2 1.565e+4 -1.7601e+1 -1.8434e+6 # -Range: 0-300 Montmor-K K.33Mg.33Al1.67Si4O10(OH)2 + 6 H+ = 0.33 K+ + 0.33 Mg+2 + 1.67 Al+3 + 4 H2O + 4 SiO2 log_k 2.1423 - -delta_H -88.184 kJ/mol # Calculated enthalpy of reaction Montmor-K -# Enthalpy of formation: -1362.83 kcal/mol + -delta_H -88.184 kJ/mol # Calculated enthalpy of reaction Montmor-K +# Enthalpy of formation: -1362.83 kcal/mol -analytic 8.4757e+0 1.1219e-2 1.5654e+4 -1.6833e+1 -1.8386e+6 # -Range: 0-300 Montmor-Mg Mg.495Al1.67Si4O10(OH)2 + 6 H+ = 0.495 Mg+2 + 1.67 Al+3 + 4 H2O + 4 SiO2 log_k 2.3879 - -delta_H -102.608 kJ/mol # Calculated enthalpy of reaction Montmor-Mg -# Enthalpy of formation: -1357.87 kcal/mol + -delta_H -102.608 kJ/mol # Calculated enthalpy of reaction Montmor-Mg +# Enthalpy of formation: -1357.87 kcal/mol -analytic -6.8505e+0 9.071e-3 1.6817e+4 -1.1887e+1 -1.8323e+6 # -Range: 0-300 Montmor-Na Na.33Mg.33Al1.67Si4O10(OH)2 + 6 H+ = 0.33 Mg+2 + 0.33 Na+ + 1.67 Al+3 + 4 H2O + 4 SiO2 log_k 2.4844 - -delta_H -93.2165 kJ/mol # Calculated enthalpy of reaction Montmor-Na -# Enthalpy of formation: -1360.69 kcal/mol + -delta_H -93.2165 kJ/mol # Calculated enthalpy of reaction Montmor-Na +# Enthalpy of formation: -1360.69 kcal/mol -analytic 1.9601e+0 1.1342e-2 1.6051e+4 -1.4718e+1 -1.816e+6 # -Range: 0-300 Montroydite HgO + 2 H+ = H2O + Hg+2 log_k 2.4486 - -delta_H -24.885 kJ/mol # Calculated enthalpy of reaction Montroydite -# Enthalpy of formation: -90.79 kJ/mol + -delta_H -24.885 kJ/mol # Calculated enthalpy of reaction Montroydite +# Enthalpy of formation: -90.79 kJ/mol -analytic -8.7302e+1 -1.7618e-2 4.0086e+3 3.2957e+1 6.2576e+1 # -Range: 0-300 Mordenite Ca.2895Na.361Al.94Si5.06O12:3.468H2O + 3.76 H+ = 0.2895 Ca+2 + 0.361 Na+ + 0.94 Al+3 + 5.06 SiO2 + 5.348 H2O log_k -5.1969 - -delta_H 16.7517 kJ/mol # Calculated enthalpy of reaction Mordenite -# Enthalpy of formation: -6736.64 kJ/mol + -delta_H 16.7517 kJ/mol # Calculated enthalpy of reaction Mordenite +# Enthalpy of formation: -6736.64 kJ/mol -analytic -5.4675e+1 3.2513e-2 2.3412e+4 -1.0419e+0 -3.2292e+6 # -Range: 0-300 Mordenite-dehy Ca.2895Na.361Al.94Si5.06O12 + 3.76 H+ = 0.2895 Ca+2 + 0.361 Na+ + 0.94 Al+3 + 1.88 H2O + 5.06 SiO2 log_k 9.9318 - -delta_H -86.159 kJ/mol # Calculated enthalpy of reaction Mordenite-dehy -# Enthalpy of formation: -5642.44 kJ/mol + -delta_H -86.159 kJ/mol # Calculated enthalpy of reaction Mordenite-dehy +# Enthalpy of formation: -5642.44 kJ/mol -analytic -5.0841e+1 2.5405e-2 2.7621e+4 -1.6331e+0 -3.1618e+6 # -Range: 0-300 Morenosite NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O log_k -2.014 - -delta_H 12.0185 kJ/mol # Calculated enthalpy of reaction Morenosite -# Enthalpy of formation: -2976.46 kJ/mol + -delta_H 12.0185 kJ/mol # Calculated enthalpy of reaction Morenosite +# Enthalpy of formation: -2976.46 kJ/mol -analytic -2.6654e+2 -7.2132e-2 6.7983e+3 1.0636e+2 1.0616e+2 # -Range: 0-300 Muscovite KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 SiO2 + 6 H2O log_k 13.5858 - -delta_H -243.224 kJ/mol # Calculated enthalpy of reaction Muscovite -# Enthalpy of formation: -1427.41 kcal/mol + -delta_H -243.224 kJ/mol # Calculated enthalpy of reaction Muscovite +# Enthalpy of formation: -1427.41 kcal/mol -analytic 3.3085e+1 -1.2425e-2 1.2477e+4 -2.0865e+1 -5.4692e+5 # -Range: 0-300 NH4HSe NH4HSe = NH3 + Se-2 + 2 H+ log_k -22.0531 - -delta_H 0 # Not possible to calculate enthalpy of reaction NH4HSe -# Enthalpy of formation: -133.041 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NH4HSe +# Enthalpy of formation: -133.041 kJ/mol -analytic -8.8685e+0 6.7342e-3 -5.3028e+3 1.0468e+0 -9.0046e+1 # -Range: 0-200 Na Na + H+ + 0.25 O2 = 0.5 H2O + Na+ log_k 67.3804 - -delta_H -380.185 kJ/mol # Calculated enthalpy of reaction Na -# Enthalpy of formation: 0 kJ/mol + -delta_H -380.185 kJ/mol # Calculated enthalpy of reaction Na +# Enthalpy of formation: 0 kJ/mol -analytic -4.0458e+1 -8.7899e-3 2.1223e+4 1.5927e+1 -1.2715e+4 # -Range: 0-300 Na2CO3 Na2CO3 + H+ = HCO3- + 2 Na+ log_k 11.1822 - -delta_H -39.8526 kJ/mol # Calculated enthalpy of reaction Na2CO3 -# Enthalpy of formation: -1130.68 kJ/mol + -delta_H -39.8526 kJ/mol # Calculated enthalpy of reaction Na2CO3 +# Enthalpy of formation: -1130.68 kJ/mol -analytic -1.5495e+2 -4.3374e-2 6.4821e+3 6.3571e+1 1.0119e+2 # -Range: 0-300 Na2CO3:7H2O Na2CO3:7H2O + H+ = HCO3- + 2 Na+ + 7 H2O log_k 9.9459 - -delta_H 27.7881 kJ/mol # Calculated enthalpy of reaction Na2CO3:7H2O -# Enthalpy of formation: -3199.19 kJ/mol + -delta_H 27.7881 kJ/mol # Calculated enthalpy of reaction Na2CO3:7H2O +# Enthalpy of formation: -3199.19 kJ/mol -analytic -2.0593e+2 -3.4509e-3 8.1601e+3 7.6594e+1 1.3864e+2 # -Range: 0-200 Na2Cr2O7 Na2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 Na+ log_k -10.1597 - -delta_H 21.9702 kJ/mol # Calculated enthalpy of reaction Na2Cr2O7 -# Enthalpy of formation: -473 kcal/mol + -delta_H 21.9702 kJ/mol # Calculated enthalpy of reaction Na2Cr2O7 +# Enthalpy of formation: -473 kcal/mol -analytic 4.4885e+1 -2.4919e-2 -5.0321e+3 -1.243e+1 -8.5468e+1 # -Range: 0-200 Na2CrO4 Na2CrO4 = CrO4-2 + 2 Na+ log_k 2.9103 - -delta_H -19.5225 kJ/mol # Calculated enthalpy of reaction Na2CrO4 -# Enthalpy of formation: -320.8 kcal/mol + -delta_H -19.5225 kJ/mol # Calculated enthalpy of reaction Na2CrO4 +# Enthalpy of formation: -320.8 kcal/mol -analytic 5.4985e+0 -9.9008e-3 1.051e+2 0e+0 0e+0 # -Range: 0-200 Na2O Na2O + 2 H+ = H2O + 2 Na+ log_k 67.4269 - -delta_H -351.636 kJ/mol # Calculated enthalpy of reaction Na2O -# Enthalpy of formation: -99.14 kcal/mol + -delta_H -351.636 kJ/mol # Calculated enthalpy of reaction Na2O +# Enthalpy of formation: -99.14 kcal/mol -analytic -6.3585e+1 -8.4695e-3 2.0923e+4 2.5601e+1 3.2651e+2 # -Range: 0-300 Na2Se Na2Se = Se-2 + 2 Na+ log_k 11.8352 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se -# Enthalpy of formation: -81.9 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se +# Enthalpy of formation: -81.9 kcal/mol -analytic -6.007e+0 8.2821e-3 4.5816e+3 0e+0 0e+0 # -Range: 0-200 Na2Se2 Na2Se2 + H2O = 0.5 O2 + 2 H+ + 2 Na+ + 2 Se-2 log_k -61.3466 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se2 -# Enthalpy of formation: -92.8 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se2 +# Enthalpy of formation: -92.8 kcal/mol -analytic -2.7836e+1 7.7035e-3 -1.504e+4 5.9131e+0 -2.5539e+2 # -Range: 0-200 Na2SiO3 Na2SiO3 + 2 H+ = H2O + SiO2 + 2 Na+ log_k 22.2418 - -delta_H -82.7093 kJ/mol # Calculated enthalpy of reaction Na2SiO3 -# Enthalpy of formation: -373.19 kcal/mol + -delta_H -82.7093 kJ/mol # Calculated enthalpy of reaction Na2SiO3 +# Enthalpy of formation: -373.19 kcal/mol -analytic -3.4928e+1 5.6905e-3 1.0284e+4 1.1197e+1 -6.0134e+5 # -Range: 0-300 Na2U2O7 Na2U2O7 + 6 H+ = 2 Na+ + 2 UO2+2 + 3 H2O log_k 22.5917 - -delta_H -172.314 kJ/mol # Calculated enthalpy of reaction Na2U2O7 -# Enthalpy of formation: -3203.8 kJ/mol + -delta_H -172.314 kJ/mol # Calculated enthalpy of reaction Na2U2O7 +# Enthalpy of formation: -3203.8 kJ/mol -analytic -8.664e+1 -1.0903e-2 1.1841e+4 2.9406e+1 1.8479e+2 # -Range: 0-300 Na2UO4(alpha) Na2UO4 + 4 H+ = UO2+2 + 2 H2O + 2 Na+ log_k 30.0231 - -delta_H -173.576 kJ/mol # Calculated enthalpy of reaction Na2UO4(alpha) -# Enthalpy of formation: -1897.7 kJ/mol + -delta_H -173.576 kJ/mol # Calculated enthalpy of reaction Na2UO4(alpha) +# Enthalpy of formation: -1897.7 kJ/mol -analytic -7.9767e+1 -1.0253e-2 1.1963e+4 2.9386e+1 1.8669e+2 # -Range: 0-300 Na3H(SO4)2 Na3H(SO4)2 = H+ + 2 SO4-2 + 3 Na+ log_k -0.8906 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na3H(SO4)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Na3H(SO4)2 +# Enthalpy of formation: 0 kcal/mol Na3UO4 Na3UO4 + 4 H+ = UO2+ + 2 H2O + 3 Na+ log_k 56.2574 - -delta_H -293.703 kJ/mol # Calculated enthalpy of reaction Na3UO4 -# Enthalpy of formation: -2024 kJ/mol + -delta_H -293.703 kJ/mol # Calculated enthalpy of reaction Na3UO4 +# Enthalpy of formation: -2024 kJ/mol -analytic -9.6724e+1 -6.2485e-3 1.9469e+4 3.618e+1 3.0382e+2 # -Range: 0-300 Na4Ca(SO4)3:2H2O Na4Ca(SO4)3:2H2O = Ca+2 + 2 H2O + 3 SO4-2 + 4 Na+ log_k -5.8938 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na4Ca(SO4)3:2H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Na4Ca(SO4)3:2H2O +# Enthalpy of formation: 0 kcal/mol Na4SiO4 Na4SiO4 + 4 H+ = SiO2 + 2 H2O + 4 Na+ log_k 70.6449 - -delta_H -327.779 kJ/mol # Calculated enthalpy of reaction Na4SiO4 -# Enthalpy of formation: -497.8 kcal/mol + -delta_H -327.779 kJ/mol # Calculated enthalpy of reaction Na4SiO4 +# Enthalpy of formation: -497.8 kcal/mol -analytic -1.1969e+2 -6.5032e-3 2.6469e+4 4.4626e+1 -6.2007e+5 # -Range: 0-300 Na4UO2(CO3)3 Na4UO2(CO3)3 + 3 H+ = UO2+2 + 3 HCO3- + 4 Na+ log_k 4.0395 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na4UO2(CO3)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Na4UO2(CO3)3 +# Enthalpy of formation: 0 kcal/mol Na6Si2O7 Na6Si2O7 + 6 H+ = 2 SiO2 + 3 H2O + 6 Na+ log_k 101.6199 - -delta_H -471.951 kJ/mol # Calculated enthalpy of reaction Na6Si2O7 -# Enthalpy of formation: -856.3 kcal/mol + -delta_H -471.951 kJ/mol # Calculated enthalpy of reaction Na6Si2O7 +# Enthalpy of formation: -856.3 kcal/mol -analytic -1.059e+2 4.5576e-3 3.683e+4 3.803e+1 -1.0276e+6 # -Range: 0-300 NaBr NaBr = Br- + Na+ log_k 2.9739 - -delta_H -0.741032 kJ/mol # Calculated enthalpy of reaction NaBr -# Enthalpy of formation: -361.062 kJ/mol + -delta_H -0.741032 kJ/mol # Calculated enthalpy of reaction NaBr +# Enthalpy of formation: -361.062 kJ/mol -analytic -9.3227e+1 -3.278e-2 2.291e+3 3.9713e+1 3.5777e+1 # -Range: 0-300 NaBr:2H2O NaBr:2H2O = Br- + Na+ + 2 H2O log_k 2.104 - -delta_H 18.4883 kJ/mol # Calculated enthalpy of reaction NaBr:2H2O -# Enthalpy of formation: -951.968 kJ/mol + -delta_H 18.4883 kJ/mol # Calculated enthalpy of reaction NaBr:2H2O +# Enthalpy of formation: -951.968 kJ/mol -analytic -4.1855e+1 -4.617e-3 8.3883e+2 1.7182e+1 1.4259e+1 # -Range: 0-200 NaFeO2 NaFeO2 + 4 H+ = Fe+3 + Na+ + 2 H2O log_k 19.8899 - -delta_H -163.339 kJ/mol # Calculated enthalpy of reaction NaFeO2 -# Enthalpy of formation: -698.218 kJ/mol + -delta_H -163.339 kJ/mol # Calculated enthalpy of reaction NaFeO2 +# Enthalpy of formation: -698.218 kJ/mol -analytic -7.0047e+1 -9.6226e-3 1.0647e+4 2.3071e+1 1.8082e+2 # -Range: 0-200 NaNpO2CO3:3.5H2O NaNpO2CO3:3.5H2O + H+ = HCO3- + Na+ + NpO2+ + 3.5 H2O log_k -1.2342 - -delta_H 27.0979 kJ/mol # Calculated enthalpy of reaction NaNpO2CO3:3.5H2O -# Enthalpy of formation: -2935.76 kJ/mol + -delta_H 27.0979 kJ/mol # Calculated enthalpy of reaction NaNpO2CO3:3.5H2O +# Enthalpy of formation: -2935.76 kJ/mol -analytic -1.4813e+2 -2.7355e-2 3.6537e+3 5.7701e+1 5.7055e+1 # -Range: 0-300 NaTcO4 NaTcO4 = Na+ + TcO4- log_k 1.5208 - -delta_H 0 # Not possible to calculate enthalpy of reaction NaTcO4 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NaTcO4 +# Enthalpy of formation: 0 kcal/mol NaUO3 NaUO3 + 2 H+ = H2O + Na+ + UO2+ log_k 8.3371 - -delta_H -56.365 kJ/mol # Calculated enthalpy of reaction NaUO3 -# Enthalpy of formation: -1494.9 kJ/mol + -delta_H -56.365 kJ/mol # Calculated enthalpy of reaction NaUO3 +# Enthalpy of formation: -1494.9 kJ/mol -analytic -3.6363e+1 7.0505e-4 4.5359e+3 1.1828e+1 7.079e+1 # -Range: 0-300 Nahcolite NaHCO3 = HCO3- + Na+ log_k -0.1118 - -delta_H 17.0247 kJ/mol # Calculated enthalpy of reaction Nahcolite -# Enthalpy of formation: -226.4 kcal/mol + -delta_H 17.0247 kJ/mol # Calculated enthalpy of reaction Nahcolite +# Enthalpy of formation: -226.4 kcal/mol -analytic -2.2282e+2 -5.9693e-2 5.4887e+3 8.9744e+1 8.5712e+1 # -Range: 0-300 Nantokite CuCl = Cl- + Cu+ log_k -6.7623 - -delta_H 41.9296 kJ/mol # Calculated enthalpy of reaction Nantokite -# Enthalpy of formation: -137.329 kJ/mol + -delta_H 41.9296 kJ/mol # Calculated enthalpy of reaction Nantokite +# Enthalpy of formation: -137.329 kJ/mol -analytic -2.2442e+1 -1.1201e-2 -1.8709e+3 1.0221e+1 -3.1763e+1 # -Range: 0-200 Natrolite Na2Al2Si3O10:2H2O + 8 H+ = 2 Al+3 + 2 Na+ + 3 SiO2 + 6 H2O log_k 18.5204 - -delta_H -186.971 kJ/mol # Calculated enthalpy of reaction Natrolite -# Enthalpy of formation: -5718.56 kJ/mol + -delta_H -186.971 kJ/mol # Calculated enthalpy of reaction Natrolite +# Enthalpy of formation: -5718.56 kJ/mol -analytic -2.7712e+1 -2.7963e-3 1.6075e+4 1.5332e+0 -9.5765e+5 # -Range: 0-300 Natron Na2CO3:10H2O + H+ = HCO3- + 2 Na+ + 10 H2O log_k 9.6102 - -delta_H 50.4781 kJ/mol # Calculated enthalpy of reaction Natron -# Enthalpy of formation: -4079.39 kJ/mol + -delta_H 50.4781 kJ/mol # Calculated enthalpy of reaction Natron +# Enthalpy of formation: -4079.39 kJ/mol -analytic -1.9981e+2 -2.9247e-2 5.2937e+3 8.0973e+1 8.2662e+1 # -Range: 0-300 Natrosilite Na2Si2O5 + 2 H+ = H2O + 2 Na+ + 2 SiO2 log_k 18.1337 - -delta_H -51.7686 kJ/mol # Calculated enthalpy of reaction Natrosilite -# Enthalpy of formation: -590.36 kcal/mol + -delta_H -51.7686 kJ/mol # Calculated enthalpy of reaction Natrosilite +# Enthalpy of formation: -590.36 kcal/mol -analytic -2.7628e+1 1.6865e-2 1.3302e+4 4.2356e+0 -1.2828e+6 # -Range: 0-300 Naumannite Ag2Se = Se-2 + 2 Ag+ log_k -57.4427 - -delta_H 0 # Not possible to calculate enthalpy of reaction Naumannite -# Enthalpy of formation: -37.441 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Naumannite +# Enthalpy of formation: -37.441 kJ/mol -analytic -5.3844e+1 -1.0965e-2 -1.4739e+4 1.9842e+1 -2.2998e+2 # -Range: 0-300 Nd Nd + 3 H+ + 0.75 O2 = Nd+3 + 1.5 H2O log_k 182.2233 - -delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Nd -# Enthalpy of formation: 0 kJ/mol + -delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Nd +# Enthalpy of formation: 0 kJ/mol -analytic -2.739e+2 -5.6545e-2 7.1502e+4 9.7969e+1 -8.2482e+5 # -Range: 0-300 Nd(OH)3 Nd(OH)3 + 3 H+ = Nd+3 + 3 H2O log_k 18.0852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3 +# Enthalpy of formation: 0 kcal/mol Nd(OH)3(am) Nd(OH)3 + 3 H+ = Nd+3 + 3 H2O log_k 20.4852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(am) +# Enthalpy of formation: 0 kcal/mol Nd(OH)3(c) Nd(OH)3 + 3 H+ = Nd+3 + 3 H2O log_k 15.7852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(c) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(c) +# Enthalpy of formation: 0 kcal/mol Nd2(CO3)3 Nd2(CO3)3 + 3 H+ = 2 Nd+3 + 3 HCO3- log_k -3.6636 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(CO3)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(CO3)3 +# Enthalpy of formation: 0 kcal/mol Nd2O3 Nd2O3 + 6 H+ = 2 Nd+3 + 3 H2O log_k 58.6 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2O3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2O3 +# Enthalpy of formation: 0 kcal/mol NdF3:.5H2O NdF3:.5H2O = 0.5 H2O + Nd+3 + 3 F- log_k -18.6 - -delta_H 0 # Not possible to calculate enthalpy of reaction NdF3:.5H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NdF3:.5H2O +# Enthalpy of formation: 0 kcal/mol NdOHCO3 NdOHCO3 + 2 H+ = H2O + HCO3- + Nd+3 log_k 2.8239 - -delta_H 0 # Not possible to calculate enthalpy of reaction NdOHCO3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NdOHCO3 +# Enthalpy of formation: 0 kcal/mol NdPO4:10H2O NdPO4:10H2O + H+ = HPO4-2 + Nd+3 + 10 H2O log_k -12.1782 - -delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4:10H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4:10H2O +# Enthalpy of formation: 0 kcal/mol Nepheline NaAlSiO4 + 4 H+ = Al+3 + Na+ + SiO2 + 2 H2O log_k 13.8006 - -delta_H -135.068 kJ/mol # Calculated enthalpy of reaction Nepheline -# Enthalpy of formation: -500.241 kcal/mol + -delta_H -135.068 kJ/mol # Calculated enthalpy of reaction Nepheline +# Enthalpy of formation: -500.241 kcal/mol -analytic -2.4856e+1 -8.8171e-3 8.5653e+3 6.0904e+0 -2.2786e+5 # -Range: 0-300 Nesquehonite MgCO3:3H2O + H+ = HCO3- + Mg+2 + 3 H2O log_k 4.9955 - -delta_H -36.1498 kJ/mol # Calculated enthalpy of reaction Nesquehonite -# Enthalpy of formation: -472.576 kcal/mol + -delta_H -36.1498 kJ/mol # Calculated enthalpy of reaction Nesquehonite +# Enthalpy of formation: -472.576 kcal/mol -analytic 1.3771e+2 -6.0397e-2 -3.5049e+4 -1.8831e+1 4.4213e+6 # -Range: 0-300 Ni Ni + 2 H+ + 0.5 O2 = H2O + Ni+2 log_k 50.9914 - -delta_H -333.745 kJ/mol # Calculated enthalpy of reaction Ni -# Enthalpy of formation: 0 kcal/mol + -delta_H -333.745 kJ/mol # Calculated enthalpy of reaction Ni +# Enthalpy of formation: 0 kcal/mol -analytic -5.8308e+1 -2.0133e-2 1.8444e+4 2.159e+1 2.8781e+2 # -Range: 0-300 Ni(OH)2 Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O log_k 12.7485 - -delta_H -95.6523 kJ/mol # Calculated enthalpy of reaction Ni(OH)2 -# Enthalpy of formation: -529.998 kJ/mol + -delta_H -95.6523 kJ/mol # Calculated enthalpy of reaction Ni(OH)2 +# Enthalpy of formation: -529.998 kJ/mol -analytic -6.5279e+1 -5.9499e-3 7.3471e+3 2.229e+1 1.2479e+2 # -Range: 0-200 Ni2P2O7 Ni2P2O7 + H2O = 2 HPO4-2 + 2 Ni+2 log_k -8.8991 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ni2P2O7 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni2P2O7 +# Enthalpy of formation: 0 kcal/mol Ni2SiO4 Ni2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Ni+2 log_k 14.3416 - -delta_H -127.629 kJ/mol # Calculated enthalpy of reaction Ni2SiO4 -# Enthalpy of formation: -341.705 kcal/mol + -delta_H -127.629 kJ/mol # Calculated enthalpy of reaction Ni2SiO4 +# Enthalpy of formation: -341.705 kcal/mol -analytic -4.0414e+1 -1.1194e-2 9.6515e+3 1.2026e+1 -3.6336e+5 # -Range: 0-300 Ni3(PO4)2 Ni3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Ni+2 log_k -6.6414 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ni3(PO4)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni3(PO4)2 +# Enthalpy of formation: 0 kcal/mol NiCO3 NiCO3 + H+ = HCO3- + Ni+2 log_k 3.5118 - -delta_H 0 # Not possible to calculate enthalpy of reaction NiCO3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NiCO3 +# Enthalpy of formation: 0 kcal/mol NiCl2 NiCl2 = Ni+2 + 2 Cl- log_k 8.6113 - -delta_H -82.7969 kJ/mol # Calculated enthalpy of reaction NiCl2 -# Enthalpy of formation: -305.336 kJ/mol + -delta_H -82.7969 kJ/mol # Calculated enthalpy of reaction NiCl2 +# Enthalpy of formation: -305.336 kJ/mol -analytic -1.2416e+0 -2.3139e-2 2.6529e+3 3.1696e+0 4.5052e+1 # -Range: 0-200 NiCl2:2H2O NiCl2:2H2O = Ni+2 + 2 Cl- + 2 H2O log_k 3.9327 - -delta_H -37.6746 kJ/mol # Calculated enthalpy of reaction NiCl2:2H2O -# Enthalpy of formation: -922.135 kJ/mol + -delta_H -37.6746 kJ/mol # Calculated enthalpy of reaction NiCl2:2H2O +# Enthalpy of formation: -922.135 kJ/mol -analytic -4.8814e+1 -2.2602e-2 2.5951e+3 2.0518e+1 4.4086e+1 # -Range: 0-200 NiCl2:4H2O NiCl2:4H2O = Ni+2 + 2 Cl- + 4 H2O log_k 3.8561 - -delta_H -15.4373 kJ/mol # Calculated enthalpy of reaction NiCl2:4H2O -# Enthalpy of formation: -1516.05 kJ/mol + -delta_H -15.4373 kJ/mol # Calculated enthalpy of reaction NiCl2:4H2O +# Enthalpy of formation: -1516.05 kJ/mol -analytic -1.0545e+2 -2.4691e-2 3.9978e+3 4.1727e+1 6.7926e+1 # -Range: 0-200 NiF2 NiF2 = Ni+2 + 2 F- log_k 0.8772 - -delta_H -73.1438 kJ/mol # Calculated enthalpy of reaction NiF2 -# Enthalpy of formation: -651.525 kJ/mol + -delta_H -73.1438 kJ/mol # Calculated enthalpy of reaction NiF2 +# Enthalpy of formation: -651.525 kJ/mol -analytic -2.5291e+2 -8.4179e-2 9.3429e+3 1.0002e+2 1.4586e+2 # -Range: 0-300 NiF2:4H2O NiF2:4H2O = Ni+2 + 2 F- + 4 H2O log_k -4.0588 - -delta_H 0 # Not possible to calculate enthalpy of reaction NiF2:4H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NiF2:4H2O +# Enthalpy of formation: 0 kcal/mol NiSO4 NiSO4 = Ni+2 + SO4-2 log_k 5.3197 - -delta_H -90.5092 kJ/mol # Calculated enthalpy of reaction NiSO4 -# Enthalpy of formation: -873.066 kJ/mol + -delta_H -90.5092 kJ/mol # Calculated enthalpy of reaction NiSO4 +# Enthalpy of formation: -873.066 kJ/mol -analytic -1.8878e+2 -7.6403e-2 7.9412e+3 7.6866e+1 1.2397e+2 # -Range: 0-300 NiSO4:6H2O(alpha) NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O log_k -2.0072 - -delta_H 4.37983 kJ/mol # Calculated enthalpy of reaction NiSO4:6H2O(alpha) -# Enthalpy of formation: -2682.99 kJ/mol + -delta_H 4.37983 kJ/mol # Calculated enthalpy of reaction NiSO4:6H2O(alpha) +# Enthalpy of formation: -2682.99 kJ/mol -analytic -1.1937e+2 -1.3785e-2 4.1543e+3 4.3454e+1 7.0587e+1 # -Range: 0-200 Nickelbischofite NiCl2:6H2O = Ni+2 + 2 Cl- + 6 H2O log_k 3.1681 - -delta_H 0.064088 kJ/mol # Calculated enthalpy of reaction Nickelbischofite -# Enthalpy of formation: -2103.23 kJ/mol + -delta_H 0.064088 kJ/mol # Calculated enthalpy of reaction Nickelbischofite +# Enthalpy of formation: -2103.23 kJ/mol -analytic -1.434e+2 -2.1257e-2 5.1858e+3 5.4759e+1 8.8112e+1 # -Range: 0-200 Ningyoite CaUP2O8:2H2O + 2 H+ = Ca+2 + U+4 + 2 H2O + 2 HPO4-2 log_k -29.7931 - -delta_H -36.4769 kJ/mol # Calculated enthalpy of reaction Ningyoite -# Enthalpy of formation: -1016.65 kcal/mol + -delta_H -36.4769 kJ/mol # Calculated enthalpy of reaction Ningyoite +# Enthalpy of formation: -1016.65 kcal/mol -analytic -1.0274e+2 -4.9041e-2 1.7779e+3 3.2973e+1 3.0227e+1 # -Range: 0-200 Niter KNO3 = K+ + NO3- log_k -0.2061 - -delta_H 35.4794 kJ/mol # Calculated enthalpy of reaction Niter -# Enthalpy of formation: -494.46 kJ/mol + -delta_H 35.4794 kJ/mol # Calculated enthalpy of reaction Niter +# Enthalpy of formation: -494.46 kJ/mol -analytic -6.5607e+1 -2.8165e-2 -4.0131e+2 3.0361e+1 -6.2425e+0 # -Range: 0-300 Nitrobarite Ba(NO3)2 = Ba+2 + 2 NO3- log_k -2.4523 - -delta_H 40.8161 kJ/mol # Calculated enthalpy of reaction Nitrobarite -# Enthalpy of formation: -992.082 kJ/mol + -delta_H 40.8161 kJ/mol # Calculated enthalpy of reaction Nitrobarite +# Enthalpy of formation: -992.082 kJ/mol -analytic -1.6179e+2 -6.5831e-2 1.2142e+3 7.0664e+1 1.8995e+1 # -Range: 0-300 Nontronite-Ca Ca.165Fe2Al.33Si3.67H2O12 + 7.32 H+ = 0.165 Ca+2 + 0.33 Al+3 + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O log_k -11.5822 - -delta_H -38.138 kJ/mol # Calculated enthalpy of reaction Nontronite-Ca -# Enthalpy of formation: -1166.7 kcal/mol + -delta_H -38.138 kJ/mol # Calculated enthalpy of reaction Nontronite-Ca +# Enthalpy of formation: -1166.7 kcal/mol -analytic 1.6291e+1 4.3557e-3 1.0221e+4 -1.869e+1 -1.5427e+6 # -Range: 0-300 Nontronite-Cs Cs.33Si4Fe1.67Mg.33H2O12 + 6 H+ = 0.33 Cs+ + 0.33 Mg+2 + 1.67 Fe+3 + 4 H2O + 4 SiO2 log_k 5.7975 - -delta_H -86.6996 kJ/mol # Calculated enthalpy of reaction Nontronite-Cs -# Enthalpy of formation: -1168.54 kcal/mol + -delta_H -86.6996 kJ/mol # Calculated enthalpy of reaction Nontronite-Cs +# Enthalpy of formation: -1168.54 kcal/mol -analytic -1.1646e+1 1.0033e-2 1.7668e+4 -9.0129e+0 -2.0143e+6 # -Range: 0-300 Nontronite-H H.33Fe2Al.33Si3.67H2O12 + 6.99 H+ = 0.33 Al+3 + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O log_k -12.5401 - -delta_H -30.452 kJ/mol # Calculated enthalpy of reaction Nontronite-H -# Enthalpy of formation: -1147.12 kcal/mol + -delta_H -30.452 kJ/mol # Calculated enthalpy of reaction Nontronite-H +# Enthalpy of formation: -1147.12 kcal/mol -analytic 9.7794e+1 1.4055e-2 4.744e+3 -4.7272e+1 -1.2103e+6 # -Range: 0-300 Nontronite-K K.33Fe2Al.33Si3.67H2O12 + 7.32 H+ = 0.33 Al+3 + 0.33 K+ + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O log_k -11.8648 - -delta_H -26.5822 kJ/mol # Calculated enthalpy of reaction Nontronite-K -# Enthalpy of formation: -1167.93 kcal/mol + -delta_H -26.5822 kJ/mol # Calculated enthalpy of reaction Nontronite-K +# Enthalpy of formation: -1167.93 kcal/mol -analytic 1.363e+1 4.7708e-3 1.0073e+4 -1.7407e+1 -1.5803e+6 # -Range: 0-300 Nontronite-Mg Mg.165Fe2Al.33Si3.67H2O12 + 7.32 H+ = 0.165 Mg+2 + 0.33 Al+3 + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O log_k -11.62 - -delta_H -41.1779 kJ/mol # Calculated enthalpy of reaction Nontronite-Mg -# Enthalpy of formation: -1162.93 kcal/mol + -delta_H -41.1779 kJ/mol # Calculated enthalpy of reaction Nontronite-Mg +# Enthalpy of formation: -1162.93 kcal/mol -analytic 5.5961e+1 1.0139e-2 8.0777e+3 -3.3164e+1 -1.4031e+6 # -Range: 0-300 Nontronite-Na Na.33Fe2Al.33Si3.67H2O12 + 7.32 H+ = 0.33 Al+3 + 0.33 Na+ + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O log_k -11.5263 - -delta_H -31.5687 kJ/mol # Calculated enthalpy of reaction Nontronite-Na -# Enthalpy of formation: -1165.8 kcal/mol + -delta_H -31.5687 kJ/mol # Calculated enthalpy of reaction Nontronite-Na +# Enthalpy of formation: -1165.8 kcal/mol -analytic 6.7915e+1 1.2851e-2 7.1218e+3 -3.7112e+1 -1.3758e+6 # -Range: 0-300 Np Np + 4 H+ + O2 = Np+4 + 2 H2O log_k 174.1077 - -delta_H -1115.54 kJ/mol # Calculated enthalpy of reaction Np -# Enthalpy of formation: 0 kJ/mol + -delta_H -1115.54 kJ/mol # Calculated enthalpy of reaction Np +# Enthalpy of formation: 0 kJ/mol -analytic -3.2136e+1 -1.434e-2 5.7853e+4 6.6512e+0 9.0275e+2 # -Range: 0-300 Np(HPO4)2 Np(HPO4)2 = Np+4 + 2 HPO4-2 log_k -30.9786 - -delta_H -18.6219 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2 -# Enthalpy of formation: -3121.54 kJ/mol + -delta_H -18.6219 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2 +# Enthalpy of formation: -3121.54 kJ/mol -analytic -3.6627e+2 -1.3955e-1 7.137e+3 1.4261e+2 1.1147e+2 # -Range: 0-300 Np(OH)4 Np(OH)4 + 4 H+ = Np+4 + 4 H2O log_k 0.8103 - -delta_H -78.4963 kJ/mol # Calculated enthalpy of reaction Np(OH)4 -# Enthalpy of formation: -1620.86 kJ/mol + -delta_H -78.4963 kJ/mol # Calculated enthalpy of reaction Np(OH)4 +# Enthalpy of formation: -1620.86 kJ/mol -analytic -9.5122e+1 -1.0532e-2 7.1132e+3 3.0398e+1 1.1102e+2 # -Range: 0-300 Np2O5 Np2O5 + 2 H+ = H2O + 2 NpO2+ log_k 9.5 - -delta_H -94.4576 kJ/mol # Calculated enthalpy of reaction Np2O5 -# Enthalpy of formation: -513.232 kcal/mol + -delta_H -94.4576 kJ/mol # Calculated enthalpy of reaction Np2O5 +# Enthalpy of formation: -513.232 kcal/mol -analytic 5.9974e+3 1.4553e+0 -1.7396e+5 -2.3595e+3 -2.9689e+3 # -Range: 25-150 NpO2 NpO2 + 4 H+ = Np+4 + 2 H2O log_k -7.8026 - -delta_H -53.6087 kJ/mol # Calculated enthalpy of reaction NpO2 -# Enthalpy of formation: -1074.07 kJ/mol + -delta_H -53.6087 kJ/mol # Calculated enthalpy of reaction NpO2 +# Enthalpy of formation: -1074.07 kJ/mol -analytic -7.0053e+1 -1.1017e-2 4.4742e+3 2.0421e+1 6.9836e+1 # -Range: 0-300 NpO2(OH)2 NpO2(OH)2 + 2 H+ = NpO2+2 + 2 H2O log_k 5.9851 - -delta_H -54.9977 kJ/mol # Calculated enthalpy of reaction NpO2(OH)2 -# Enthalpy of formation: -1377.16 kJ/mol + -delta_H -54.9977 kJ/mol # Calculated enthalpy of reaction NpO2(OH)2 +# Enthalpy of formation: -1377.16 kJ/mol -analytic -2.7351e+1 -1.5987e-3 3.8301e+3 8.4735e+0 5.9773e+1 # -Range: 0-300 NpO2OH(am) NpO2OH + H+ = H2O + NpO2+ log_k 4.2364 - -delta_H -39.6673 kJ/mol # Calculated enthalpy of reaction NpO2OH(am) -# Enthalpy of formation: -1224.16 kJ/mol + -delta_H -39.6673 kJ/mol # Calculated enthalpy of reaction NpO2OH(am) +# Enthalpy of formation: -1224.16 kJ/mol -analytic -3.8824e+0 6.7122e-3 2.539e+3 -9.704e-1 3.9619e+1 # -Range: 0-300 Okenite CaSi2O4(OH)2:H2O + 2 H+ = Ca+2 + 2 SiO2 + 3 H2O log_k 10.3816 - -delta_H -19.4974 kJ/mol # Calculated enthalpy of reaction Okenite -# Enthalpy of formation: -749.641 kcal/mol + -delta_H -19.4974 kJ/mol # Calculated enthalpy of reaction Okenite +# Enthalpy of formation: -749.641 kcal/mol -analytic -7.7353e+1 1.5091e-2 1.3023e+4 2.1337e+1 -1.1831e+6 # -Range: 0-300 Orpiment As2S3 + 6 H2O = 2 H2AsO3- + 3 HS- + 5 H+ log_k -79.4159 - -delta_H 406.539 kJ/mol # Calculated enthalpy of reaction Orpiment -# Enthalpy of formation: -169.423 kJ/mol + -delta_H 406.539 kJ/mol # Calculated enthalpy of reaction Orpiment +# Enthalpy of formation: -169.423 kJ/mol -analytic -3.3964e+2 -1.4977e-1 -1.5711e+4 1.4448e+2 -2.4505e+2 # -Range: 0-300 Otavite CdCO3 + H+ = Cd+2 + HCO3- log_k -1.7712 - -delta_H 0 # Not possible to calculate enthalpy of reaction Otavite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Otavite +# Enthalpy of formation: 0 kcal/mol Ottemannite Sn2S3 + 3 H+ = Sn+2 + Sn+4 + 3 HS- log_k -46.2679 - -delta_H 236.727 kJ/mol # Calculated enthalpy of reaction Ottemannite -# Enthalpy of formation: -63 kcal/mol + -delta_H 236.727 kJ/mol # Calculated enthalpy of reaction Ottemannite +# Enthalpy of formation: -63 kcal/mol -analytic -6.2863e+1 -5.9171e-2 -1.3469e+4 3.2092e+1 -2.287e+2 # -Range: 0-200 Oxychloride-Mg Mg2Cl(OH)3:4H2O + 3 H+ = Cl- + 2 Mg+2 + 7 H2O log_k 25.8319 - -delta_H 0 # Not possible to calculate enthalpy of reaction Oxychloride-Mg -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Oxychloride-Mg +# Enthalpy of formation: 0 kcal/mol P P + 1.5 H2O + 1.25 O2 = HPO4-2 + 2 H+ log_k 132.1032 - -delta_H -848.157 kJ/mol # Calculated enthalpy of reaction P -# Enthalpy of formation: 0 kJ/mol + -delta_H -848.157 kJ/mol # Calculated enthalpy of reaction P +# Enthalpy of formation: 0 kJ/mol -analytic -9.2727e+1 -6.8342e-2 4.3465e+4 4.0156e+1 6.7826e+2 # -Range: 0-300 Paragonite NaAl3Si3O10(OH)2 + 10 H+ = Na+ + 3 Al+3 + 3 SiO2 + 6 H2O log_k 17.522 - -delta_H -275.056 kJ/mol # Calculated enthalpy of reaction Paragonite -# Enthalpy of formation: -1416.96 kcal/mol + -delta_H -275.056 kJ/mol # Calculated enthalpy of reaction Paragonite +# Enthalpy of formation: -1416.96 kcal/mol -analytic 3.5507e+1 -1.072e-2 1.3519e+4 -2.2283e+1 -4.5657e+5 # -Range: 0-300 Paralaurionite PbClOH + H+ = Cl- + H2O + Pb+2 log_k 0.2035 - -delta_H 8.41948 kJ/mol # Calculated enthalpy of reaction Paralaurionite -# Enthalpy of formation: -460.417 kJ/mol + -delta_H 8.41948 kJ/mol # Calculated enthalpy of reaction Paralaurionite +# Enthalpy of formation: -460.417 kJ/mol -analytic -1.1245e+1 -1.052e-2 -5.3551e+2 6.6175e+0 -9.0896e+0 # -Range: 0-200 Pargasite NaCa2Al3Mg4Si6O22(OH)2 + 22 H+ = Na+ + 2 Ca+2 + 3 Al+3 + 4 Mg+2 + 6 SiO2 + 12 H2O log_k 101.9939 - -delta_H -880.205 kJ/mol # Calculated enthalpy of reaction Pargasite -# Enthalpy of formation: -3016.62 kcal/mol + -delta_H -880.205 kJ/mol # Calculated enthalpy of reaction Pargasite +# Enthalpy of formation: -3016.62 kcal/mol -analytic -6.7889e+1 -3.7817e-2 5.0493e+4 9.2705e+0 -1.0163e+6 # -Range: 0-300 Parsonsite Pb2UO2(PO4)2:2H2O + 2 H+ = UO2+2 + 2 H2O + 2 HPO4-2 + 2 Pb+2 log_k -27.7911 - -delta_H 0 # Not possible to calculate enthalpy of reaction Parsonsite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Parsonsite +# Enthalpy of formation: 0 kcal/mol Pb Pb + 2 H+ + 0.5 O2 = H2O + Pb+2 log_k 47.1871 - -delta_H -278.851 kJ/mol # Calculated enthalpy of reaction Pb -# Enthalpy of formation: 0 kJ/mol + -delta_H -278.851 kJ/mol # Calculated enthalpy of reaction Pb +# Enthalpy of formation: 0 kJ/mol -analytic -3.1784e+1 -1.4816e-2 1.4984e+4 1.3383e+1 2.3381e+2 # -Range: 0-300 Pb(H2PO4)2 Pb(H2PO4)2 = Pb+2 + 2 H+ + 2 HPO4-2 log_k -9.84 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(H2PO4)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(H2PO4)2 +# Enthalpy of formation: 0 kcal/mol Pb(IO3)2 Pb(IO3)2 = Pb+2 + 2 IO3- log_k -12.5173 - -delta_H 53.7783 kJ/mol # Calculated enthalpy of reaction Pb(IO3)2 -# Enthalpy of formation: -495.525 kJ/mol + -delta_H 53.7783 kJ/mol # Calculated enthalpy of reaction Pb(IO3)2 +# Enthalpy of formation: -495.525 kJ/mol -analytic -5.3573e+0 -1.4164e-2 -3.6236e+3 3.7209e+0 -6.1532e+1 # -Range: 0-200 Pb(N3)2(mono) Pb(N3)2 = Pb+2 + 2 N3- log_k -8.3583 - -delta_H 72.9495 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(mono) -# Enthalpy of formation: 478.251 kJ/mol + -delta_H 72.9495 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(mono) +# Enthalpy of formation: 478.251 kJ/mol -analytic 6.0051e+1 -1.1168e-2 -7.0041e+3 -1.6812e+1 -1.1896e+2 # -Range: 0-200 Pb(N3)2(orth) Pb(N3)2 = Pb+2 + 2 N3- log_k -8.7963 - -delta_H 75.0615 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(orth) -# Enthalpy of formation: 476.139 kJ/mol + -delta_H 75.0615 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(orth) +# Enthalpy of formation: 476.139 kJ/mol -analytic 5.9779e+1 -1.1215e-2 -7.1081e+3 -1.6732e+1 -1.2073e+2 # -Range: 0-200 Pb(Thiocyanate)2 Pb(Thiocyanate)2 = Pb+2 + 2 Thiocyanate- log_k -0.091 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2 -# Enthalpy of formation: 151.212 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2 +# Enthalpy of formation: 151.212 kJ/mol -analytic 7.4247e+0 -1.6226e-2 0e+0 0e+0 -2.3938e+5 # -Range: 0-200 Pb2Cl2CO3 Pb2Cl2CO3 + H+ = HCO3- + 2 Cl- + 2 Pb+2 log_k -9.618 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2Cl2CO3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2Cl2CO3 +# Enthalpy of formation: 0 kcal/mol Pb2Cl5NH4 Pb2Cl5NH4 = H+ + NH3 + 2 Pb+2 + 5 Cl- log_k -19.61 - -delta_H 119.617 kJ/mol # Calculated enthalpy of reaction Pb2Cl5NH4 -# Enthalpy of formation: -1034.51 kJ/mol + -delta_H 119.617 kJ/mol # Calculated enthalpy of reaction Pb2Cl5NH4 +# Enthalpy of formation: -1034.51 kJ/mol -analytic 1.3149e+1 -4.8598e-2 -9.8473e+3 5.9552e+0 -1.6723e+2 # -Range: 0-200 Pb2O(N3)2 Pb2O(N3)2 + 2 H+ = H2O + 2 N3- + 2 Pb+2 log_k -13.7066 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2O(N3)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2O(N3)2 +# Enthalpy of formation: 0 kcal/mol Pb2SiO4 Pb2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Pb+2 log_k 18.037 - -delta_H -83.9883 kJ/mol # Calculated enthalpy of reaction Pb2SiO4 -# Enthalpy of formation: -1363.55 kJ/mol + -delta_H -83.9883 kJ/mol # Calculated enthalpy of reaction Pb2SiO4 +# Enthalpy of formation: -1363.55 kJ/mol -analytic 2.7287e+2 6.3875e-2 -3.7001e+3 -1.0568e+2 -6.2927e+1 # -Range: 0-200 Pb3(PO4)2 Pb3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Pb+2 log_k -19.9744 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(PO4)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(PO4)2 +# Enthalpy of formation: 0 kcal/mol Pb3SO6 Pb3SO6 + 4 H+ = SO4-2 + 2 H2O + 3 Pb+2 log_k 10.5981 - -delta_H -79.3438 kJ/mol # Calculated enthalpy of reaction Pb3SO6 -# Enthalpy of formation: -1399.17 kJ/mol + -delta_H -79.3438 kJ/mol # Calculated enthalpy of reaction Pb3SO6 +# Enthalpy of formation: -1399.17 kJ/mol -analytic -5.3308e+0 -1.8639e-2 3.0245e+3 4.576e+0 5.1362e+1 # -Range: 0-200 Pb4Cl2(OH)6 Pb4Cl2(OH)6 + 6 H+ = 2 Cl- + 4 Pb+2 + 6 H2O log_k 17.2793 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4Cl2(OH)6 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4Cl2(OH)6 +# Enthalpy of formation: 0 kcal/mol Pb4O(PO4)2 Pb4O(PO4)2 + 4 H+ = H2O + 2 HPO4-2 + 4 Pb+2 log_k -12.5727 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4O(PO4)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4O(PO4)2 +# Enthalpy of formation: 0 kcal/mol Pb4SO7 Pb4SO7 + 6 H+ = SO4-2 + 3 H2O + 4 Pb+2 log_k 21.7354 - -delta_H -136.566 kJ/mol # Calculated enthalpy of reaction Pb4SO7 -# Enthalpy of formation: -1626.87 kJ/mol + -delta_H -136.566 kJ/mol # Calculated enthalpy of reaction Pb4SO7 +# Enthalpy of formation: -1626.87 kJ/mol -analytic -2.6884e+1 -2.1429e-2 6.839e+3 1.2951e+1 1.1614e+2 # -Range: 0-200 PbBr2 PbBr2 = Pb+2 + 2 Br- log_k -5.2413 - -delta_H 36.3838 kJ/mol # Calculated enthalpy of reaction PbBr2 -# Enthalpy of formation: -278.47 kJ/mol + -delta_H 36.3838 kJ/mol # Calculated enthalpy of reaction PbBr2 +# Enthalpy of formation: -278.47 kJ/mol -analytic 3.0977e+1 -1.6567e-2 -4.2879e+3 -6.8329e+0 -7.2825e+1 # -Range: 0-200 PbBrF PbBrF = Br- + F- + Pb+2 log_k -8.0418 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbBrF -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBrF +# Enthalpy of formation: 0 kcal/mol PbCO3.PbO PbCO3PbO + 3 H+ = H2O + HCO3- + 2 Pb+2 log_k 9.6711 - -delta_H -55.4286 kJ/mol # Calculated enthalpy of reaction PbCO3.PbO -# Enthalpy of formation: -918.502 kJ/mol + -delta_H -55.4286 kJ/mol # Calculated enthalpy of reaction PbCO3.PbO +# Enthalpy of formation: -918.502 kJ/mol -analytic -4.216e+1 -1.4124e-2 3.8661e+3 1.7404e+1 6.5667e+1 # -Range: 0-200 PbF2 PbF2 = Pb+2 + 2 F- log_k -5.2047 - -delta_H -5.83772 kJ/mol # Calculated enthalpy of reaction PbF2 -# Enthalpy of formation: -663.937 kJ/mol + -delta_H -5.83772 kJ/mol # Calculated enthalpy of reaction PbF2 +# Enthalpy of formation: -663.937 kJ/mol -analytic -2.2712e+2 -7.9552e-2 5.2198e+3 9.2173e+1 8.1516e+1 # -Range: 0-300 PbFCl PbFCl = Cl- + F- + Pb+2 log_k -8.982 - -delta_H 33.1852 kJ/mol # Calculated enthalpy of reaction PbFCl -# Enthalpy of formation: -534.692 kJ/mol + -delta_H 33.1852 kJ/mol # Calculated enthalpy of reaction PbFCl +# Enthalpy of formation: -534.692 kJ/mol -analytic 6.1688e+0 -2.0732e-2 -3.4666e+3 1.0697e+0 -5.8869e+1 # -Range: 0-200 PbHPO4 PbHPO4 = HPO4-2 + Pb+2 log_k -15.7275 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4 +# Enthalpy of formation: 0 kcal/mol PbI2 PbI2 = Pb+2 + 2 I- log_k -8.0418 - -delta_H 62.5717 kJ/mol # Calculated enthalpy of reaction PbI2 -# Enthalpy of formation: -175.456 kJ/mol + -delta_H 62.5717 kJ/mol # Calculated enthalpy of reaction PbI2 +# Enthalpy of formation: -175.456 kJ/mol -analytic 1.5277e+1 -2.0582e-2 -5.1256e+3 0e+0 0e+0 # -Range: 0-200 PbSO4(NH3)2 PbSO4(NH3)2 = Pb+2 + SO4-2 + 2 NH3 log_k -2.0213 - -delta_H 28.284 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)2 -# Enthalpy of formation: -1099.64 kJ/mol + -delta_H 28.284 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)2 +# Enthalpy of formation: -1099.64 kJ/mol -analytic 3.5718e-1 -1.0192e-2 -2.0095e+3 2.9853e+0 -3.4124e+1 # -Range: 0-200 PbSO4(NH3)4 PbSO4(NH3)4 = Pb+2 + SO4-2 + 4 NH3 log_k 1.5024 - -delta_H 31.155 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)4 -# Enthalpy of formation: -1265.18 kJ/mol + -delta_H 31.155 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)4 +# Enthalpy of formation: -1265.18 kJ/mol -analytic -4.108e+1 -7.2307e-3 6.6637e+1 1.7984e+1 1.146e+0 # -Range: 0-200 PbSeO4 PbSeO4 = Pb+2 + SeO4-2 log_k -6.9372 - -delta_H 10.8967 kJ/mol # Calculated enthalpy of reaction PbSeO4 -# Enthalpy of formation: -609.125 kJ/mol + -delta_H 10.8967 kJ/mol # Calculated enthalpy of reaction PbSeO4 +# Enthalpy of formation: -609.125 kJ/mol -analytic 3.1292e+1 -1.4192e-2 -3.098e+3 -9.5448e+0 -5.2618e+1 # -Range: 0-200 Pd Pd + 2 H+ + 0.5 O2 = H2O + Pd+2 log_k 12.0688 - -delta_H -103.709 kJ/mol # Calculated enthalpy of reaction Pd -# Enthalpy of formation: 0 kcal/mol + -delta_H -103.709 kJ/mol # Calculated enthalpy of reaction Pd +# Enthalpy of formation: 0 kcal/mol -analytic -6.253e+1 -1.9774e-2 6.7013e+3 2.3441e+1 1.0459e+2 # -Range: 0-300 PdO PdO + 2 H+ = H2O + Pd+2 log_k 0.0643 - -delta_H -24.422 kJ/mol # Calculated enthalpy of reaction PdO -# Enthalpy of formation: -20.4 kcal/mol + -delta_H -24.422 kJ/mol # Calculated enthalpy of reaction PdO +# Enthalpy of formation: -20.4 kcal/mol -analytic -8.8921e+1 -1.9031e-2 3.8537e+3 3.3028e+1 6.0159e+1 # -Range: 0-300 Penroseite NiSe2 + H2O = 0.5 O2 + Ni+2 + 2 H+ + 2 Se-2 log_k -98.8004 - -delta_H 0 # Not possible to calculate enthalpy of reaction Penroseite -# Enthalpy of formation: -26 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Penroseite +# Enthalpy of formation: -26 kcal/mol -analytic -4.7339e+1 -1.2035e-2 -2.3589e+4 1.2624e+1 -3.6808e+2 # -Range: 0-300 Pentahydrite MgSO4:5H2O = Mg+2 + SO4-2 + 5 H2O log_k -1.3872 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pentahydrite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pentahydrite +# Enthalpy of formation: 0 kcal/mol Periclase MgO + 2 H+ = H2O + Mg+2 log_k 21.3354 - -delta_H -150.139 kJ/mol # Calculated enthalpy of reaction Periclase -# Enthalpy of formation: -143.8 kcal/mol + -delta_H -150.139 kJ/mol # Calculated enthalpy of reaction Periclase +# Enthalpy of formation: -143.8 kcal/mol -analytic -8.8465e+1 -1.839e-2 1.0414e+4 3.2469e+1 1.6253e+2 # -Range: 0-300 Petalite LiAlSi4O10 + 4 H+ = Al+3 + Li+ + 2 H2O + 4 SiO2 log_k -3.8153 - -delta_H -13.1739 kJ/mol # Calculated enthalpy of reaction Petalite -# Enthalpy of formation: -4886.15 kJ/mol + -delta_H -13.1739 kJ/mol # Calculated enthalpy of reaction Petalite +# Enthalpy of formation: -4886.15 kJ/mol -analytic -6.6355e+0 2.4316e-2 1.5949e+4 -1.3341e+1 -2.2265e+6 # -Range: 0-300 Phlogopite KAlMg3Si3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Mg+2 + 3 SiO2 + 6 H2O log_k 37.44 - -delta_H -310.503 kJ/mol # Calculated enthalpy of reaction Phlogopite -# Enthalpy of formation: -1488.07 kcal/mol + -delta_H -310.503 kJ/mol # Calculated enthalpy of reaction Phlogopite +# Enthalpy of formation: -1488.07 kcal/mol -analytic -8.773e+1 -1.7253e-2 2.3748e+4 2.4465e+1 -8.9045e+5 # -Range: 0-300 Phosgenite Pb2(CO3)Cl2 + H+ = HCO3- + 2 Cl- + 2 Pb+2 log_k -9.6355 - -delta_H 49.0844 kJ/mol # Calculated enthalpy of reaction Phosgenite -# Enthalpy of formation: -1071.34 kJ/mol + -delta_H 49.0844 kJ/mol # Calculated enthalpy of reaction Phosgenite +# Enthalpy of formation: -1071.34 kJ/mol -analytic 3.4909e+0 -2.9365e-2 -4.6327e+3 4.5068e+0 -7.8671e+1 # -Range: 0-200 Picromerite K2Mg(SO4)2:6H2O = Mg+2 + 2 K+ + 2 SO4-2 + 6 H2O log_k -4.4396 - -delta_H 0 # Not possible to calculate enthalpy of reaction Picromerite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Picromerite +# Enthalpy of formation: 0 kcal/mol Pirssonite Na2Ca(CO3)2:2H2O + 2 H+ = Ca+2 + 2 H2O + 2 HCO3- + 2 Na+ log_k 11.323 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pirssonite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pirssonite +# Enthalpy of formation: 0 kcal/mol Plattnerite PbO2 + 4 H+ = Pb+4 + 2 H2O log_k -7.9661 - -delta_H 0 # Not possible to calculate enthalpy of reaction Plattnerite -# Enthalpy of formation: -277.363 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Plattnerite +# Enthalpy of formation: -277.363 kJ/mol Plumbogummite PbAl3(PO4)2(OH)5:H2O + 7 H+ = Pb+2 + 2 HPO4-2 + 3 Al+3 + 6 H2O log_k -8.1463 - -delta_H 0 # Not possible to calculate enthalpy of reaction Plumbogummite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Plumbogummite +# Enthalpy of formation: 0 kcal/mol Pm Pm + 3 H+ + 0.75 O2 = Pm+3 + 1.5 H2O log_k 180.6737 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm +# Enthalpy of formation: 0 kcal/mol Pm(OH)3 Pm(OH)3 + 3 H+ = Pm+3 + 3 H2O log_k 17.4852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3 +# Enthalpy of formation: 0 kcal/mol Pm(OH)3(am) Pm(OH)3 + 3 H+ = Pm+3 + 3 H2O log_k 18.2852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3(am) +# Enthalpy of formation: 0 kcal/mol Pm2(CO3)3 Pm2(CO3)3 + 3 H+ = 2 Pm+3 + 3 HCO3- log_k -3.5636 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm2(CO3)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm2(CO3)3 +# Enthalpy of formation: 0 kcal/mol Pm2O3 Pm2O3 + 6 H+ = 2 Pm+3 + 3 H2O log_k 48.8 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm2O3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm2O3 +# Enthalpy of formation: 0 kcal/mol PmF3:.5H2O PmF3:.5H2O = 0.5 H2O + Pm+3 + 3 F- log_k -18.1 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmF3:.5H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PmF3:.5H2O +# Enthalpy of formation: 0 kcal/mol PmPO4:10H2O PmPO4:10H2O + H+ = HPO4-2 + Pm+3 + 10 H2O log_k -12.1782 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4:10H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4:10H2O +# Enthalpy of formation: 0 kcal/mol Polydymite Ni3S4 + 2 H+ = S2-2 + 2 HS- + 3 Ni+2 log_k -48.9062 - -delta_H 0 # Not possible to calculate enthalpy of reaction Polydymite -# Enthalpy of formation: -78.014 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Polydymite +# Enthalpy of formation: -78.014 kcal/mol -analytic -1.803e+1 -4.6945e-2 -1.1557e+4 8.8339e+0 -1.9625e+2 # -Range: 0-200 Polyhalite K2MgCa2(SO4)4:2H2O = Mg+2 + 2 Ca+2 + 2 H2O + 2 K+ + 4 SO4-2 log_k -14.3124 - -delta_H 0 # Not possible to calculate enthalpy of reaction Polyhalite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Polyhalite +# Enthalpy of formation: 0 kcal/mol Portlandite Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O log_k 22.5552 - -delta_H -128.686 kJ/mol # Calculated enthalpy of reaction Portlandite -# Enthalpy of formation: -986.074 kJ/mol + -delta_H -128.686 kJ/mol # Calculated enthalpy of reaction Portlandite +# Enthalpy of formation: -986.074 kJ/mol -analytic -8.3848e+1 -1.8373e-2 9.3154e+3 3.2584e+1 1.4538e+2 # -Range: 0-300 Pr Pr + 3 H+ + 0.75 O2 = Pr+3 + 1.5 H2O log_k 183.6893 - -delta_H -1125.92 kJ/mol # Calculated enthalpy of reaction Pr -# Enthalpy of formation: 0 kJ/mol + -delta_H -1125.92 kJ/mol # Calculated enthalpy of reaction Pr +# Enthalpy of formation: 0 kJ/mol -analytic -4.1136e+2 -7.5853e-2 7.9974e+4 1.4718e+2 -1.3148e+6 # -Range: 0-300 Pr(OH)3 Pr(OH)3 + 3 H+ = Pr+3 + 3 H2O log_k 19.5852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3 +# Enthalpy of formation: 0 kcal/mol Pr(OH)3(am) Pr(OH)3 + 3 H+ = Pr+3 + 3 H2O log_k 21.0852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3(am) +# Enthalpy of formation: 0 kcal/mol Pr2(CO3)3 Pr2(CO3)3 + 3 H+ = 2 Pr+3 + 3 HCO3- log_k -3.8136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr2(CO3)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr2(CO3)3 +# Enthalpy of formation: 0 kcal/mol Pr2O3 Pr2O3 + 6 H+ = 2 Pr+3 + 3 H2O log_k 61.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr2O3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr2O3 +# Enthalpy of formation: 0 kcal/mol PrF3:.5H2O PrF3:.5H2O = 0.5 H2O + Pr+3 + 3 F- log_k -18.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction PrF3:.5H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PrF3:.5H2O +# Enthalpy of formation: 0 kcal/mol PrPO4:10H2O PrPO4:10H2O + H+ = HPO4-2 + Pr+3 + 10 H2O log_k -12.2782 - -delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4:10H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4:10H2O +# Enthalpy of formation: 0 kcal/mol Prehnite Ca2Al2Si3O10(OH)2 + 10 H+ = 2 Al+3 + 2 Ca+2 + 3 SiO2 + 6 H2O log_k 32.9305 - -delta_H -311.875 kJ/mol # Calculated enthalpy of reaction Prehnite -# Enthalpy of formation: -1481.65 kcal/mol + -delta_H -311.875 kJ/mol # Calculated enthalpy of reaction Prehnite +# Enthalpy of formation: -1481.65 kcal/mol -analytic -3.5763e+1 -2.1396e-2 2.0167e+4 6.3554e+0 -7.4967e+5 # -Range: 0-300 Przhevalskite Pb(UO2)2(PO4)2 + 2 H+ = Pb+2 + 2 HPO4-2 + 2 UO2+2 log_k -20.0403 - -delta_H -71.1058 kJ/mol # Calculated enthalpy of reaction Przhevalskite -# Enthalpy of formation: -1087.51 kcal/mol + -delta_H -71.1058 kJ/mol # Calculated enthalpy of reaction Przhevalskite +# Enthalpy of formation: -1087.51 kcal/mol -analytic -2.9817e+1 -4.0756e-2 1.0077e+3 7.4885e+0 1.7122e+1 # -Range: 0-200 Pseudowollastonite CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2 log_k 13.9997 - -delta_H -79.4625 kJ/mol # Calculated enthalpy of reaction Pseudowollastonite -# Enthalpy of formation: -388.9 kcal/mol + -delta_H -79.4625 kJ/mol # Calculated enthalpy of reaction Pseudowollastonite +# Enthalpy of formation: -388.9 kcal/mol -analytic 2.6691e+1 6.3323e-3 5.5723e+3 -1.1822e+1 -3.6038e+5 # -Range: 0-300 Pu Pu + 4 H+ + O2 = Pu+4 + 2 H2O log_k 170.3761 - -delta_H -1095.44 kJ/mol # Calculated enthalpy of reaction Pu -# Enthalpy of formation: 0 kJ/mol + -delta_H -1095.44 kJ/mol # Calculated enthalpy of reaction Pu +# Enthalpy of formation: 0 kJ/mol -analytic -1.9321e+2 -3.4314e-2 6.6737e+4 6.3552e+1 -6.4737e+5 # -Range: 0-300 Pu(HPO4)2 Pu(HPO4)2 = Pu+4 + 2 HPO4-2 log_k -27.7025 - -delta_H -33.4449 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2 -# Enthalpy of formation: -3086.61 kJ/mol + -delta_H -33.4449 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2 +# Enthalpy of formation: -3086.61 kJ/mol -analytic -3.6565e+2 -1.3961e-1 7.9105e+3 1.4265e+2 1.2354e+2 # -Range: 0-300 Pu(OH)3 Pu(OH)3 + 3 H+ = Pu+3 + 3 H2O log_k 22.4499 - -delta_H -148.067 kJ/mol # Calculated enthalpy of reaction Pu(OH)3 -# Enthalpy of formation: -1301 kJ/mol + -delta_H -148.067 kJ/mol # Calculated enthalpy of reaction Pu(OH)3 +# Enthalpy of formation: -1301 kJ/mol -analytic -6.1342e+1 -8.6952e-3 9.7733e+3 2.1664e+1 1.5252e+2 # -Range: 0-300 Pu(OH)4 Pu(OH)4 + 4 H+ = Pu+4 + 4 H2O log_k 0.7578 - -delta_H -68.6543 kJ/mol # Calculated enthalpy of reaction Pu(OH)4 -# Enthalpy of formation: -1610.59 kJ/mol + -delta_H -68.6543 kJ/mol # Calculated enthalpy of reaction Pu(OH)4 +# Enthalpy of formation: -1610.59 kJ/mol -analytic -9.3473e+1 -1.0579e-2 6.5974e+3 3.0415e+1 1.0297e+2 # -Range: 0-300 Pu2O3 Pu2O3 + 6 H+ = 2 Pu+3 + 3 H2O log_k 48.1332 - -delta_H -360.26 kJ/mol # Calculated enthalpy of reaction Pu2O3 -# Enthalpy of formation: -1680.36 kJ/mol + -delta_H -360.26 kJ/mol # Calculated enthalpy of reaction Pu2O3 +# Enthalpy of formation: -1680.36 kJ/mol -analytic -8.7831e+1 -1.9784e-2 2.0832e+4 2.9096e+1 3.2509e+2 # -Range: 0-300 PuF3 PuF3 = Pu+3 + 3 F- log_k -10.1872 - -delta_H -46.2608 kJ/mol # Calculated enthalpy of reaction PuF3 -# Enthalpy of formation: -1551.33 kJ/mol + -delta_H -46.2608 kJ/mol # Calculated enthalpy of reaction PuF3 +# Enthalpy of formation: -1551.33 kJ/mol -analytic -3.1104e+2 -1.0854e-1 8.7435e+3 1.2279e+2 1.3653e+2 # -Range: 0-300 PuF4 PuF4 = Pu+4 + 4 F- log_k -13.2091 - -delta_H -100.039 kJ/mol # Calculated enthalpy of reaction PuF4 -# Enthalpy of formation: -1777.24 kJ/mol + -delta_H -100.039 kJ/mol # Calculated enthalpy of reaction PuF4 +# Enthalpy of formation: -1777.24 kJ/mol -analytic -4.3072e+2 -1.45e-1 1.4076e+4 1.6709e+2 2.1977e+2 # -Range: 0-300 PuO2 PuO2 + 4 H+ = Pu+4 + 2 H2O log_k -7.3646 - -delta_H -51.8827 kJ/mol # Calculated enthalpy of reaction PuO2 -# Enthalpy of formation: -1055.69 kJ/mol + -delta_H -51.8827 kJ/mol # Calculated enthalpy of reaction PuO2 +# Enthalpy of formation: -1055.69 kJ/mol -analytic -7.1933e+1 -1.1841e-2 4.4494e+3 2.1491e+1 6.945e+1 # -Range: 0-300 PuO2(OH)2 PuO2(OH)2 + 2 H+ = PuO2+2 + 2 H2O log_k 3.5499 - -delta_H -35.7307 kJ/mol # Calculated enthalpy of reaction PuO2(OH)2 -# Enthalpy of formation: -1357.52 kJ/mol + -delta_H -35.7307 kJ/mol # Calculated enthalpy of reaction PuO2(OH)2 +# Enthalpy of formation: -1357.52 kJ/mol -analytic -2.6536e+1 -1.6542e-3 2.8262e+3 8.5277e+0 4.4108e+1 # -Range: 0-300 PuO2HPO4 PuO2HPO4 = HPO4-2 + PuO2+2 log_k -12.6074 - -delta_H -10.108 kJ/mol # Calculated enthalpy of reaction PuO2HPO4 -# Enthalpy of formation: -2103.55 kJ/mol + -delta_H -10.108 kJ/mol # Calculated enthalpy of reaction PuO2HPO4 +# Enthalpy of formation: -2103.55 kJ/mol -analytic -1.6296e+2 -6.6166e-2 3.0557e+3 6.4577e+1 4.7729e+1 # -Range: 0-300 PuO2OH(am) PuO2OH + H+ = H2O + PuO2+ log_k 5.4628 - -delta_H -42.4933 kJ/mol # Calculated enthalpy of reaction PuO2OH(am) -# Enthalpy of formation: -1157.53 kJ/mol + -delta_H -42.4933 kJ/mol # Calculated enthalpy of reaction PuO2OH(am) +# Enthalpy of formation: -1157.53 kJ/mol -analytic -3.1316e+0 6.7573e-3 2.6884e+3 -9.8622e-1 4.1951e+1 # -Range: 0-300 Pyrite FeS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Fe+2 + 1.75 HS- log_k -24.6534 - -delta_H 109.535 kJ/mol # Calculated enthalpy of reaction Pyrite -# Enthalpy of formation: -41 kcal/mol + -delta_H 109.535 kJ/mol # Calculated enthalpy of reaction Pyrite +# Enthalpy of formation: -41 kcal/mol -analytic -2.4195e+2 -8.7948e-2 -6.2911e+2 9.9248e+1 -9.7454e+0 # -Range: 0-300 Pyrolusite MnO2 = 0.5 Mn+2 + 0.5 MnO4-2 log_k -17.6439 - -delta_H 83.3804 kJ/mol # Calculated enthalpy of reaction Pyrolusite -# Enthalpy of formation: -520.031 kJ/mol + -delta_H 83.3804 kJ/mol # Calculated enthalpy of reaction Pyrolusite +# Enthalpy of formation: -520.031 kJ/mol -analytic -1.1541e+2 -4.1665e-2 -1.896e+3 4.7094e+1 -2.9551e+1 # -Range: 0-300 Pyromorphite Pb5(PO4)3Cl + 3 H+ = Cl- + 3 HPO4-2 + 5 Pb+2 log_k -47.8954 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite +# Enthalpy of formation: 0 kcal/mol Pyromorphite-OH Pb5(OH)(PO4)3 + 4 H+ = H2O + 3 HPO4-2 + 5 Pb+2 log_k -26.2653 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite-OH -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite-OH +# Enthalpy of formation: 0 kcal/mol Pyrophyllite Al2Si4O10(OH)2 + 6 H+ = 2 Al+3 + 4 H2O + 4 SiO2 log_k 0.4397 - -delta_H -102.161 kJ/mol # Calculated enthalpy of reaction Pyrophyllite -# Enthalpy of formation: -1345.31 kcal/mol + -delta_H -102.161 kJ/mol # Calculated enthalpy of reaction Pyrophyllite +# Enthalpy of formation: -1345.31 kcal/mol -analytic 1.1066e+1 1.2707e-2 1.6417e+4 -1.9596e+1 -1.8791e+6 # -Range: 0-300 Pyrrhotite FeS + H+ = Fe+2 + HS- log_k -3.7193 - -delta_H -7.9496 kJ/mol # Calculated enthalpy of reaction Pyrrhotite -# Enthalpy of formation: -24 kcal/mol + -delta_H -7.9496 kJ/mol # Calculated enthalpy of reaction Pyrrhotite +# Enthalpy of formation: -24 kcal/mol -analytic -1.5785e+2 -5.2258e-2 3.9711e+3 6.3195e+1 6.2012e+1 # -Range: 0-300 Quartz SiO2 = SiO2 log_k -3.9993 - -delta_H 32.949 kJ/mol # Calculated enthalpy of reaction Quartz -# Enthalpy of formation: -217.65 kcal/mol + -delta_H 32.949 kJ/mol # Calculated enthalpy of reaction Quartz +# Enthalpy of formation: -217.65 kcal/mol -analytic 7.7698e-2 1.0612e-2 3.4651e+3 -4.3551e+0 -7.2138e+5 # -Range: 0-300 Ra Ra + 2 H+ + 0.5 O2 = H2O + Ra+2 log_k 141.3711 - -delta_H -807.374 kJ/mol # Calculated enthalpy of reaction Ra -# Enthalpy of formation: 0 kJ/mol + -delta_H -807.374 kJ/mol # Calculated enthalpy of reaction Ra +# Enthalpy of formation: 0 kJ/mol -analytic 4.9867e+1 5.9412e-3 4.0293e+4 -1.8356e+1 6.8421e+2 # -Range: 0-200 Ra(NO3)2 Ra(NO3)2 = Ra+2 + 2 NO3- log_k -2.2419 - -delta_H 50.4817 kJ/mol # Calculated enthalpy of reaction Ra(NO3)2 -# Enthalpy of formation: -991.706 kJ/mol + -delta_H 50.4817 kJ/mol # Calculated enthalpy of reaction Ra(NO3)2 +# Enthalpy of formation: -991.706 kJ/mol -analytic 2.2001e+1 -9.5263e-3 -3.9389e+3 -3.3143e+0 -6.6896e+1 # -Range: 0-200 RaCl2:2H2O RaCl2:2H2O = Ra+2 + 2 Cl- + 2 H2O log_k -0.7647 - -delta_H 32.6266 kJ/mol # Calculated enthalpy of reaction RaCl2:2H2O -# Enthalpy of formation: -1466.07 kJ/mol + -delta_H 32.6266 kJ/mol # Calculated enthalpy of reaction RaCl2:2H2O +# Enthalpy of formation: -1466.07 kJ/mol -analytic -2.5033e+1 -1.8918e-2 -1.5713e+3 1.4213e+1 -2.6673e+1 # -Range: 0-200 RaSO4 RaSO4 = Ra+2 + SO4-2 log_k -10.4499 - -delta_H 40.309 kJ/mol # Calculated enthalpy of reaction RaSO4 -# Enthalpy of formation: -1477.51 kJ/mol + -delta_H 40.309 kJ/mol # Calculated enthalpy of reaction RaSO4 +# Enthalpy of formation: -1477.51 kJ/mol -analytic 4.8025e+1 -1.1376e-2 -5.1347e+3 -1.5306e+1 -8.7211e+1 # -Range: 0-200 Rankinite Ca3Si2O7 + 6 H+ = 2 SiO2 + 3 Ca+2 + 3 H2O log_k 51.9078 - -delta_H -302.089 kJ/mol # Calculated enthalpy of reaction Rankinite -# Enthalpy of formation: -941.7 kcal/mol + -delta_H -302.089 kJ/mol # Calculated enthalpy of reaction Rankinite +# Enthalpy of formation: -941.7 kcal/mol -analytic -9.6393e+1 -1.6592e-2 2.4832e+4 3.2541e+1 -9.463e+5 # -Range: 0-300 Rb Rb + H+ + 0.25 O2 = 0.5 H2O + Rb+ log_k 71.1987 - -delta_H -391.009 kJ/mol # Calculated enthalpy of reaction Rb -# Enthalpy of formation: 0 kJ/mol + -delta_H -391.009 kJ/mol # Calculated enthalpy of reaction Rb +# Enthalpy of formation: 0 kJ/mol -analytic -2.1179e+1 -8.7978e-3 2.0934e+4 1.0011e+1 3.2667e+2 # -Range: 0-300 Rb2UO4 Rb2UO4 + 4 H+ = UO2+2 + 2 H2O + 2 Rb+ log_k 34.0089 - -delta_H -170.224 kJ/mol # Calculated enthalpy of reaction Rb2UO4 -# Enthalpy of formation: -1922.7 kJ/mol + -delta_H -170.224 kJ/mol # Calculated enthalpy of reaction Rb2UO4 +# Enthalpy of formation: -1922.7 kJ/mol -analytic -3.8205e+1 3.1862e-3 1.0973e+4 1.3925e+1 1.8636e+2 # -Range: 0-200 Re Re + 1.75 O2 + 0.5 H2O = H+ + ReO4- log_k 105.9749 - -delta_H -623.276 kJ/mol # Calculated enthalpy of reaction Re -# Enthalpy of formation: 0 kJ/mol + -delta_H -623.276 kJ/mol # Calculated enthalpy of reaction Re +# Enthalpy of formation: 0 kJ/mol -analytic 1.4535e+1 -2.9877e-2 2.991e+4 0e+0 0e+0 # -Range: 0-300 Realgar AsS + 2 H2O = 0.5 S2O4-2 + AsH3 + H+ log_k -60.2768 - -delta_H 0 # Not possible to calculate enthalpy of reaction Realgar -# Enthalpy of formation: -71.406 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Realgar +# Enthalpy of formation: -71.406 kJ/mol Rhodochrosite MnCO3 + H+ = HCO3- + Mn+2 log_k -0.1928 - -delta_H -21.3426 kJ/mol # Calculated enthalpy of reaction Rhodochrosite -# Enthalpy of formation: -212.521 kcal/mol + -delta_H -21.3426 kJ/mol # Calculated enthalpy of reaction Rhodochrosite +# Enthalpy of formation: -212.521 kcal/mol -analytic -1.6195e+2 -4.9344e-2 5.0937e+3 6.4402e+1 7.9531e+1 # -Range: 0-300 Rhodonite MnSiO3 + 2 H+ = H2O + Mn+2 + SiO2 log_k 9.7301 - -delta_H -64.7121 kJ/mol # Calculated enthalpy of reaction Rhodonite -# Enthalpy of formation: -1319.42 kJ/mol + -delta_H -64.7121 kJ/mol # Calculated enthalpy of reaction Rhodonite +# Enthalpy of formation: -1319.42 kJ/mol -analytic 2.0585e+1 4.9941e-3 4.5816e+3 -9.8212e+0 -3.0658e+5 # -Range: 0-300 Ripidolite-14A Mg3Fe2Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 2 Fe+2 + 3 Mg+2 + 3 SiO2 + 12 H2O log_k 60.9638 - -delta_H -572.472 kJ/mol # Calculated enthalpy of reaction Ripidolite-14A -# Enthalpy of formation: -1947.87 kcal/mol + -delta_H -572.472 kJ/mol # Calculated enthalpy of reaction Ripidolite-14A +# Enthalpy of formation: -1947.87 kcal/mol -analytic -1.8376e+2 -6.1934e-2 3.2458e+4 6.229e+1 5.0653e+2 # -Range: 0-300 Ripidolite-7A Mg3Fe2Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 2 Fe+2 + 3 Mg+2 + 3 SiO2 + 12 H2O log_k 64.3371 - -delta_H -586.325 kJ/mol # Calculated enthalpy of reaction Ripidolite-7A -# Enthalpy of formation: -1944.56 kcal/mol + -delta_H -586.325 kJ/mol # Calculated enthalpy of reaction Ripidolite-7A +# Enthalpy of formation: -1944.56 kcal/mol -analytic -1.9557e+2 -6.3779e-2 3.3634e+4 6.7057e+1 5.2489e+2 # -Range: 0-300 Romarchite SnO + 2 H+ = H2O + Sn+2 log_k 1.3625 - -delta_H -8.69017 kJ/mol # Calculated enthalpy of reaction Romarchite -# Enthalpy of formation: -68.34 kcal/mol + -delta_H -8.69017 kJ/mol # Calculated enthalpy of reaction Romarchite +# Enthalpy of formation: -68.34 kcal/mol -analytic -6.3187e+1 -1.5821e-2 2.2786e+3 2.49e+1 3.5574e+1 # -Range: 0-300 Ru Ru + 2 H+ + 0.5 O2 = H2O + Ru+2 log_k 16.6701 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru -# Enthalpy of formation: 0 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru +# Enthalpy of formation: 0 kJ/mol Ru(OH)3:H2O(am) Ru(OH)3:H2O + 3 H+ = Ru+3 + 4 H2O log_k 1.6338 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)3:H2O(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)3:H2O(am) +# Enthalpy of formation: 0 kcal/mol RuBr3 RuBr3 = Ru+3 + 3 Br- log_k 3.1479 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuBr3 -# Enthalpy of formation: -147.76 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction RuBr3 +# Enthalpy of formation: -147.76 kJ/mol RuCl3 RuCl3 = Ru+3 + 3 Cl- log_k 10.8215 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3 -# Enthalpy of formation: -221.291 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3 +# Enthalpy of formation: -221.291 kJ/mol RuI3 RuI3 = Ru+3 + 3 I- log_k -12.4614 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuI3 -# Enthalpy of formation: -58.425 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction RuI3 +# Enthalpy of formation: -58.425 kJ/mol RuO2 RuO2 + 2 H+ = Ru(OH)2+2 log_k -5.4835 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuO2 -# Enthalpy of formation: -307.233 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction RuO2 +# Enthalpy of formation: -307.233 kJ/mol RuO2:2H2O(am) RuO2:2H2O + 2 H+ = Ru(OH)2+2 + 2 H2O log_k 0.9045 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuO2:2H2O(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction RuO2:2H2O(am) +# Enthalpy of formation: 0 kcal/mol RuO4 RuO4 = RuO4 log_k -0.9636 - -delta_H 6.305 kJ/mol # Calculated enthalpy of reaction RuO4 -# Enthalpy of formation: -244.447 kJ/mol + -delta_H 6.305 kJ/mol # Calculated enthalpy of reaction RuO4 +# Enthalpy of formation: -244.447 kJ/mol RuSe2 RuSe2 + 2 H2O = Ru(OH)2+2 + 2 H+ + 2 Se-2 log_k -113.7236 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuSe2 -# Enthalpy of formation: -146.274 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction RuSe2 +# Enthalpy of formation: -146.274 kJ/mol Rutherfordine UO2CO3 + H+ = HCO3- + UO2+2 log_k -4.1064 - -delta_H -19.4032 kJ/mol # Calculated enthalpy of reaction Rutherfordine -# Enthalpy of formation: -1689.53 kJ/mol + -delta_H -19.4032 kJ/mol # Calculated enthalpy of reaction Rutherfordine +# Enthalpy of formation: -1689.53 kJ/mol -analytic -8.8224e+1 -3.1434e-2 2.6675e+3 3.4161e+1 4.165e+1 # -Range: 0-300 Rutile TiO2 + 2 H2O = Ti(OH)4 log_k -9.6452 - -delta_H 0 # Not possible to calculate enthalpy of reaction Rutile -# Enthalpy of formation: -226.107 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Rutile +# Enthalpy of formation: -226.107 kcal/mol S S + H2O = 0.5 O2 + H+ + HS- log_k -45.098 - -delta_H 263.663 kJ/mol # Calculated enthalpy of reaction S -# Enthalpy of formation: 0 kJ/mol + -delta_H 263.663 kJ/mol # Calculated enthalpy of reaction S +# Enthalpy of formation: 0 kJ/mol -analytic -8.8928e+1 -2.8454e-2 -1.1516e+4 3.6747e+1 -1.7966e+2 # -Range: 0-300 Safflorite CoAs2 + 2 H2O + H+ + 0.5 O2 = AsH3 + Co+2 + H2AsO3- log_k -3.6419 - -delta_H -52.7226 kJ/mol # Calculated enthalpy of reaction Safflorite -# Enthalpy of formation: -23.087 kcal/mol + -delta_H -52.7226 kJ/mol # Calculated enthalpy of reaction Safflorite +# Enthalpy of formation: -23.087 kcal/mol Saleeite Mg(UO2)2(PO4)2 + 2 H+ = Mg+2 + 2 HPO4-2 + 2 UO2+2 log_k -19.4575 - -delta_H -110.816 kJ/mol # Calculated enthalpy of reaction Saleeite -# Enthalpy of formation: -1189.61 kcal/mol + -delta_H -110.816 kJ/mol # Calculated enthalpy of reaction Saleeite +# Enthalpy of formation: -1189.61 kcal/mol -analytic -6.0028e+1 -4.4391e-2 3.9168e+3 1.6428e+1 6.6533e+1 # -Range: 0-200 Sanbornite BaSi2O5 + 2 H+ = Ba+2 + H2O + 2 SiO2 log_k 9.4753 - -delta_H -31.0845 kJ/mol # Calculated enthalpy of reaction Sanbornite -# Enthalpy of formation: -2547.8 kJ/mol + -delta_H -31.0845 kJ/mol # Calculated enthalpy of reaction Sanbornite +# Enthalpy of formation: -2547.8 kJ/mol -analytic -2.5381e+1 1.2999e-2 1.233e+4 2.1053e+0 -1.3913e+6 # -Range: 0-300 Sanidine_high KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 log_k 0.9239 - -delta_H -35.0284 kJ/mol # Calculated enthalpy of reaction Sanidine_high -# Enthalpy of formation: -946.538 kcal/mol + -delta_H -35.0284 kJ/mol # Calculated enthalpy of reaction Sanidine_high +# Enthalpy of formation: -946.538 kcal/mol -analytic -3.4889e+0 1.4495e-2 1.2856e+4 -9.8978e+0 -1.6572e+6 # -Range: 0-300 Saponite-Ca Ca.165Mg3Al.33Si3.67O10(OH)2 + 7.32 H+ = 0.165 Ca+2 + 0.33 Al+3 + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O log_k 26.29 - -delta_H -207.971 kJ/mol # Calculated enthalpy of reaction Saponite-Ca -# Enthalpy of formation: -1436.51 kcal/mol + -delta_H -207.971 kJ/mol # Calculated enthalpy of reaction Saponite-Ca +# Enthalpy of formation: -1436.51 kcal/mol -analytic -4.6904e+1 6.2555e-3 2.2572e+4 5.3198e+0 -1.5725e+6 # -Range: 0-300 Saponite-Cs Cs.33Si3.67Al.33Mg3O10(OH)2 + 7.32 H+ = 0.33 Al+3 + 0.33 Cs+ + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O log_k 25.8528 - -delta_H -195.407 kJ/mol # Calculated enthalpy of reaction Saponite-Cs -# Enthalpy of formation: -1438.44 kcal/mol + -delta_H -195.407 kJ/mol # Calculated enthalpy of reaction Saponite-Cs +# Enthalpy of formation: -1438.44 kcal/mol -analytic -7.7732e+1 -3.6418e-5 2.3346e+4 1.7578e+1 -1.6319e+6 # -Range: 0-300 Saponite-H H.33Mg3Al.33Si3.67O10(OH)2 + 6.99 H+ = 0.33 Al+3 + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O log_k 25.3321 - -delta_H -200.235 kJ/mol # Calculated enthalpy of reaction Saponite-H -# Enthalpy of formation: -1416.94 kcal/mol + -delta_H -200.235 kJ/mol # Calculated enthalpy of reaction Saponite-H +# Enthalpy of formation: -1416.94 kcal/mol -analytic -3.9828e+1 8.9566e-3 2.2165e+4 2.3941e+0 -1.5933e+6 # -Range: 0-300 Saponite-K K.33Mg3Al.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 Al+3 + 0.33 K+ + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O log_k 26.0075 - -delta_H -196.402 kJ/mol # Calculated enthalpy of reaction Saponite-K -# Enthalpy of formation: -1437.74 kcal/mol + -delta_H -196.402 kJ/mol # Calculated enthalpy of reaction Saponite-K +# Enthalpy of formation: -1437.74 kcal/mol -analytic 3.2113e+1 1.8392e-2 1.7918e+4 -2.2874e+1 -1.3542e+6 # -Range: 0-300 Saponite-Mg Mg3.165Al.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 Al+3 + 3.165 Mg+2 + 3.67 SiO2 + 4.66 H2O log_k 26.2523 - -delta_H -210.822 kJ/mol # Calculated enthalpy of reaction Saponite-Mg -# Enthalpy of formation: -1432.79 kcal/mol + -delta_H -210.822 kJ/mol # Calculated enthalpy of reaction Saponite-Mg +# Enthalpy of formation: -1432.79 kcal/mol -analytic 9.8888e+0 1.432e-2 1.9418e+4 -1.5259e+1 -1.3716e+6 # -Range: 0-300 Saponite-Na Na.33Mg3Al.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 Al+3 + 0.33 Na+ + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O log_k 26.3459 - -delta_H -201.401 kJ/mol # Calculated enthalpy of reaction Saponite-Na -# Enthalpy of formation: -1435.61 kcal/mol + -delta_H -201.401 kJ/mol # Calculated enthalpy of reaction Saponite-Na +# Enthalpy of formation: -1435.61 kcal/mol -analytic -6.7611e+1 4.7327e-3 2.3586e+4 1.2868e+1 -1.6493e+6 # -Range: 0-300 Sb Sb + 1.5 H2O + 0.75 O2 = Sb(OH)3 log_k 52.7918 - -delta_H -335.931 kJ/mol # Calculated enthalpy of reaction Sb -# Enthalpy of formation: 0 kJ/mol + -delta_H -335.931 kJ/mol # Calculated enthalpy of reaction Sb +# Enthalpy of formation: 0 kJ/mol Sb(OH)3 Sb(OH)3 = Sb(OH)3 log_k -7.0953 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)3 +# Enthalpy of formation: 0 kcal/mol Sb2O3 Sb2O3 + 3 H2O = 2 Sb(OH)3 log_k -8.96 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sb2O3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb2O3 +# Enthalpy of formation: 0 kcal/mol -analytic 2.3982e+0 -7.6326e-5 -3.3787e+3 0e+0 0e+0 # -Range: 0-300 Sb2O4 Sb2O4 + 3 H2O = 0.5 O2 + 2 Sb(OH)3 log_k -39.6139 - -delta_H 211.121 kJ/mol # Calculated enthalpy of reaction Sb2O4 -# Enthalpy of formation: -907.251 kJ/mol + -delta_H 211.121 kJ/mol # Calculated enthalpy of reaction Sb2O4 +# Enthalpy of formation: -907.251 kJ/mol Sb2O5 Sb2O5 + 3 H2O = O2 + 2 Sb(OH)3 log_k -46.932 - -delta_H 269.763 kJ/mol # Calculated enthalpy of reaction Sb2O5 -# Enthalpy of formation: -971.96 kJ/mol + -delta_H 269.763 kJ/mol # Calculated enthalpy of reaction Sb2O5 +# Enthalpy of formation: -971.96 kJ/mol Sb4O6(cubic) Sb4O6 + 6 H2O = 4 Sb(OH)3 log_k -19.6896 - -delta_H 59.898 kJ/mol # Calculated enthalpy of reaction Sb4O6(cubic) -# Enthalpy of formation: -1440.02 kJ/mol + -delta_H 59.898 kJ/mol # Calculated enthalpy of reaction Sb4O6(cubic) +# Enthalpy of formation: -1440.02 kJ/mol Sb4O6(orthorhombic) Sb4O6 + 6 H2O = 4 Sb(OH)3 log_k -17.0442 - -delta_H 37.314 kJ/mol # Calculated enthalpy of reaction Sb4O6(orthorhombic) -# Enthalpy of formation: -1417.44 kJ/mol + -delta_H 37.314 kJ/mol # Calculated enthalpy of reaction Sb4O6(orthorhombic) +# Enthalpy of formation: -1417.44 kJ/mol SbBr3 SbBr3 + 3 H2O = Sb(OH)3 + 3 Br- + 3 H+ log_k 1.0554 - -delta_H -21.5871 kJ/mol # Calculated enthalpy of reaction SbBr3 -# Enthalpy of formation: -259.197 kJ/mol + -delta_H -21.5871 kJ/mol # Calculated enthalpy of reaction SbBr3 +# Enthalpy of formation: -259.197 kJ/mol SbCl3 SbCl3 + 3 H2O = Sb(OH)3 + 3 Cl- + 3 H+ log_k 0.5878 - -delta_H -35.393 kJ/mol # Calculated enthalpy of reaction SbCl3 -# Enthalpy of formation: -382.12 kJ/mol + -delta_H -35.393 kJ/mol # Calculated enthalpy of reaction SbCl3 +# Enthalpy of formation: -382.12 kJ/mol Sc Sc + 3 H+ + 0.75 O2 = Sc+3 + 1.5 H2O log_k 167.27 - -delta_H -1033.87 kJ/mol # Calculated enthalpy of reaction Sc -# Enthalpy of formation: 0 kJ/mol + -delta_H -1033.87 kJ/mol # Calculated enthalpy of reaction Sc +# Enthalpy of formation: 0 kJ/mol -analytic -6.6922e+1 -2.915e-2 5.4559e+4 2.4189e+1 8.5137e+2 # -Range: 0-300 Scacchite MnCl2 = Mn+2 + 2 Cl- log_k 8.7785 - -delta_H -73.4546 kJ/mol # Calculated enthalpy of reaction Scacchite -# Enthalpy of formation: -481.302 kJ/mol + -delta_H -73.4546 kJ/mol # Calculated enthalpy of reaction Scacchite +# Enthalpy of formation: -481.302 kJ/mol -analytic -2.3476e+2 -8.2437e-2 9.0088e+3 9.6128e+1 1.4064e+2 # -Range: 0-300 Schoepite UO3:2H2O + 2 H+ = UO2+2 + 3 H2O log_k 4.8333 - -delta_H -50.415 kJ/mol # Calculated enthalpy of reaction Schoepite -# Enthalpy of formation: -1826.1 kJ/mol + -delta_H -50.415 kJ/mol # Calculated enthalpy of reaction Schoepite +# Enthalpy of formation: -1826.1 kJ/mol -analytic 1.3645e+1 1.0884e-2 2.5412e+3 -8.3167e+0 3.9649e+1 # -Range: 0-300 Schoepite-dehy(.393) UO3:.393H2O + 2 H+ = UO2+2 + 1.393 H2O log_k 6.7243 - -delta_H -69.2728 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.393) -# Enthalpy of formation: -1347.9 kJ/mol + -delta_H -69.2728 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.393) +# Enthalpy of formation: -1347.9 kJ/mol -analytic -5.6487e+1 -3.0358e-3 5.7044e+3 1.8179e+1 9.6887e+1 # -Range: 0-200 Schoepite-dehy(.648) UO3:.648H2O + 2 H+ = UO2+2 + 1.648 H2O log_k 6.2063 - -delta_H -65.4616 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.648) -# Enthalpy of formation: -1424.6 kJ/mol + -delta_H -65.4616 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.648) +# Enthalpy of formation: -1424.6 kJ/mol -analytic -6.301e+1 -3.0276e-3 5.8033e+3 2.0471e+1 9.8569e+1 # -Range: 0-200 Schoepite-dehy(.85) UO3:.85H2O + 2 H+ = UO2+2 + 1.85 H2O log_k 5.097 - -delta_H -56.4009 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.85) -# Enthalpy of formation: -1491.4 kJ/mol + -delta_H -56.4009 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.85) +# Enthalpy of formation: -1491.4 kJ/mol -analytic -6.7912e+1 -3.042e-3 5.569e+3 2.2323e+1 9.4593e+1 # -Range: 0-200 Schoepite-dehy(.9) UO3:.9H2O + 2 H+ = UO2+2 + 1.9 H2O log_k 5.0167 - -delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.9) -# Enthalpy of formation: -1506.3 kJ/mol + -delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.9) +# Enthalpy of formation: -1506.3 kJ/mol -analytic -1.5998e+1 -2.0144e-3 3.291e+3 4.2751e+0 5.1358e+1 # -Range: 0-300 Schoepite-dehy(1.0) UO3:H2O + 2 H+ = UO2+2 + 2 H2O log_k 5.1031 - -delta_H -57.4767 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(1.0) -# Enthalpy of formation: -1533.2 kJ/mol + -delta_H -57.4767 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(1.0) +# Enthalpy of formation: -1533.2 kJ/mol -analytic -7.208e+1 -3.0503e-3 5.8024e+3 2.3695e+1 9.8557e+1 # -Range: 0-200 Scolecite CaAl2Si3O10:3H2O + 8 H+ = Ca+2 + 2 Al+3 + 3 SiO2 + 7 H2O log_k 15.8767 - -delta_H -204.93 kJ/mol # Calculated enthalpy of reaction Scolecite -# Enthalpy of formation: -6048.92 kJ/mol + -delta_H -204.93 kJ/mol # Calculated enthalpy of reaction Scolecite +# Enthalpy of formation: -6048.92 kJ/mol -analytic 5.0656e+1 -3.1485e-3 1.0574e+4 -2.5663e+1 -5.2769e+5 # -Range: 0-300 Se Se + H2O + O2 = SeO3-2 + 2 H+ log_k 26.1436 - -delta_H -211.221 kJ/mol # Calculated enthalpy of reaction Se -# Enthalpy of formation: 0 kJ/mol + -delta_H -211.221 kJ/mol # Calculated enthalpy of reaction Se +# Enthalpy of formation: 0 kJ/mol -analytic -9.5144e+1 -6.5681e-2 1.0736e+4 4.2358e+1 1.6755e+2 # -Range: 0-300 Se2O5 Se2O5 + 2 H2O = SeO3-2 + SeO4-2 + 4 H+ log_k 9.5047 - -delta_H -123.286 kJ/mol # Calculated enthalpy of reaction Se2O5 -# Enthalpy of formation: -98.8 kcal/mol + -delta_H -123.286 kJ/mol # Calculated enthalpy of reaction Se2O5 +# Enthalpy of formation: -98.8 kcal/mol -analytic 1.1013e+2 -2.4491e-2 -5.6147e+2 -3.696e+1 -9.5719e+0 # -Range: 0-200 SeCl4 SeCl4 + 3 H2O = SeO3-2 + 4 Cl- + 6 H+ log_k 14.4361 - -delta_H -131.298 kJ/mol # Calculated enthalpy of reaction SeCl4 -# Enthalpy of formation: -45.1 kcal/mol + -delta_H -131.298 kJ/mol # Calculated enthalpy of reaction SeCl4 +# Enthalpy of formation: -45.1 kcal/mol -analytic -4.0215e+2 -1.8323e-1 1.3074e+4 1.7267e+2 2.0413e+2 # -Range: 0-300 SeO3 SeO3 + H2O = SeO4-2 + 2 H+ log_k 19.2015 - -delta_H -143.022 kJ/mol # Calculated enthalpy of reaction SeO3 -# Enthalpy of formation: -40.7 kcal/mol + -delta_H -143.022 kJ/mol # Calculated enthalpy of reaction SeO3 +# Enthalpy of formation: -40.7 kcal/mol -analytic -1.4199e+2 -6.4398e-2 9.5505e+3 5.9941e+1 1.4907e+2 # -Range: 0-300 Sellaite MgF2 = Mg+2 + 2 F- log_k -9.3843 - -delta_H -12.4547 kJ/mol # Calculated enthalpy of reaction Sellaite -# Enthalpy of formation: -1124.2 kJ/mol + -delta_H -12.4547 kJ/mol # Calculated enthalpy of reaction Sellaite +# Enthalpy of formation: -1124.2 kJ/mol -analytic -2.6901e+2 -8.5487e-2 6.8237e+3 1.0595e+2 1.0656e+2 # -Range: 0-300 Sepiolite Mg4Si6O15(OH)2:6H2O + 8 H+ = 4 Mg+2 + 6 SiO2 + 11 H2O log_k 30.4439 - -delta_H -157.339 kJ/mol # Calculated enthalpy of reaction Sepiolite -# Enthalpy of formation: -2418 kcal/mol + -delta_H -157.339 kJ/mol # Calculated enthalpy of reaction Sepiolite +# Enthalpy of formation: -2418 kcal/mol -analytic 1.869e+1 4.7544e-2 2.6765e+4 -2.5301e+1 -2.6498e+6 # -Range: 0-300 Shcherbinaite V2O5 + 2 H+ = H2O + 2 VO2+ log_k -1.452 - -delta_H -34.7917 kJ/mol # Calculated enthalpy of reaction Shcherbinaite -# Enthalpy of formation: -1550.6 kJ/mol + -delta_H -34.7917 kJ/mol # Calculated enthalpy of reaction Shcherbinaite +# Enthalpy of formation: -1550.6 kJ/mol -analytic -1.4791e+2 -2.2464e-2 6.6865e+3 5.2832e+1 1.0438e+2 # -Range: 0-300 Si Si + O2 = SiO2 log_k 148.9059 - -delta_H -865.565 kJ/mol # Calculated enthalpy of reaction Si -# Enthalpy of formation: 0 kJ/mol + -delta_H -865.565 kJ/mol # Calculated enthalpy of reaction Si +# Enthalpy of formation: 0 kJ/mol -analytic -5.7245e+2 -7.6302e-2 8.3516e+4 2.0045e+2 -2.8494e+6 # -Range: 0-300 SiO2(am) SiO2 = SiO2 log_k -2.7136 - -delta_H 20.0539 kJ/mol # Calculated enthalpy of reaction SiO2(am) -# Enthalpy of formation: -214.568 kcal/mol + -delta_H 20.0539 kJ/mol # Calculated enthalpy of reaction SiO2(am) +# Enthalpy of formation: -214.568 kcal/mol -analytic 1.2109e+0 7.0767e-3 2.3634e+3 -3.4449e+0 -4.8591e+5 # -Range: 0-300 Siderite FeCO3 + H+ = Fe+2 + HCO3- log_k -0.192 - -delta_H -32.5306 kJ/mol # Calculated enthalpy of reaction Siderite -# Enthalpy of formation: -179.173 kcal/mol + -delta_H -32.5306 kJ/mol # Calculated enthalpy of reaction Siderite +# Enthalpy of formation: -179.173 kcal/mol -analytic -1.599e+2 -4.9361e-2 5.4947e+3 6.3032e+1 8.5787e+1 # -Range: 0-300 Sillimanite Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O log_k 16.308 - -delta_H -238.442 kJ/mol # Calculated enthalpy of reaction Sillimanite -# Enthalpy of formation: -615.099 kcal/mol + -delta_H -238.442 kJ/mol # Calculated enthalpy of reaction Sillimanite +# Enthalpy of formation: -615.099 kcal/mol -analytic -7.161e+1 -3.2196e-2 1.2493e+4 2.2449e+1 1.9496e+2 # -Range: 0-300 Sklodowskite Mg(H3O)2(UO2)2(SiO4)2:4H2O + 6 H+ = Mg+2 + 2 SiO2 + 2 UO2+2 + 10 H2O log_k 13.7915 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sklodowskite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Sklodowskite +# Enthalpy of formation: 0 kcal/mol Sm Sm + 2 H+ + 0.5 O2 = H2O + Sm+2 log_k 133.1614 - -delta_H -783.944 kJ/mol # Calculated enthalpy of reaction Sm -# Enthalpy of formation: 0 kJ/mol + -delta_H -783.944 kJ/mol # Calculated enthalpy of reaction Sm +# Enthalpy of formation: 0 kJ/mol -analytic -7.1599e+1 -2.0083e-2 4.2693e+4 2.7291e+1 6.6621e+2 # -Range: 0-300 Sm(OH)3 Sm(OH)3 + 3 H+ = Sm+3 + 3 H2O log_k 16.4852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3 +# Enthalpy of formation: 0 kcal/mol Sm(OH)3(am) Sm(OH)3 + 3 H+ = Sm+3 + 3 H2O log_k 18.5852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3(am) +# Enthalpy of formation: 0 kcal/mol Sm2(CO3)3 Sm2(CO3)3 + 3 H+ = 2 Sm+3 + 3 HCO3- log_k -3.5136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(CO3)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(CO3)3 +# Enthalpy of formation: 0 kcal/mol Sm2(SO4)3 Sm2(SO4)3 = 2 Sm+3 + 3 SO4-2 log_k -9.8 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(SO4)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(SO4)3 +# Enthalpy of formation: 0 kcal/mol Sm2O3 Sm2O3 + 6 H+ = 2 Sm+3 + 3 H2O log_k 42.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2O3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2O3 +# Enthalpy of formation: 0 kcal/mol SmF3:.5H2O SmF3:.5H2O = 0.5 H2O + Sm+3 + 3 F- log_k -17.5 - -delta_H 0 # Not possible to calculate enthalpy of reaction SmF3:.5H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SmF3:.5H2O +# Enthalpy of formation: 0 kcal/mol SmPO4:10H2O SmPO4:10H2O + H+ = HPO4-2 + Sm+3 + 10 H2O log_k -12.1782 - -delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4:10H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4:10H2O +# Enthalpy of formation: 0 kcal/mol Smectite-high-Fe-Mg # Ca.025Na.1K.2Fe++.5Fe+++.2Mg1.15Al1.25Si3.5H2O12 +8.0000 H+ = + 0.0250 Ca++ + 0.1000 Na+ + 0.2000 Fe+++ + 0.2000 K+ + 0.5000 Fe++ + 1.1500 Mg++ + 1.2500 Al+++ + 3.5000 SiO2 + 5.0000 H2O Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 + 8 H+ = 0.025 Ca+2 + 0.1 Na+ + 0.2 Fe+3 + 0.2 K+ + 0.5 Fe+2 + 1.15 Mg+2 + 1.25 Al+3 + 3.5 SiO2 + 5 H2O log_k 17.42 - -delta_H -199.841 kJ/mol # Calculated enthalpy of reaction Smectite-high-Fe-Mg -# Enthalpy of formation: -1351.39 kcal/mol + -delta_H -199.841 kJ/mol # Calculated enthalpy of reaction Smectite-high-Fe-Mg +# Enthalpy of formation: -1351.39 kcal/mol -analytic -9.6102e+0 1.2551e-3 1.8157e+4 -7.9862e+0 -1.3005e+6 # -Range: 0-300 @@ -15637,1456 +15637,1456 @@ Smectite-low-Fe-Mg # Ca.02Na.15K.2Fe++.29Fe+++.16Mg.9Al1.25Si3.75H2O1 +7.0000 H+ = + 0.0200 Ca++ + 0.1500 Na+ + 0.1600 Fe+++ + 0.2000 K+ + 0.2900 Fe++ + 0.9000 Mg++ + 1.2500 Al+++ + 3.7500 SiO2 + 4.5000 H2O Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 + 7 H+ = 0.02 Ca+2 + 0.15 Na+ + 0.16 Fe+3 + 0.2 K+ + 0.29 Fe+2 + 0.9 Mg+2 + 1.25 Al+3 + 3.75 SiO2 + 4.5 H2O log_k 11.0405 - -delta_H -144.774 kJ/mol # Calculated enthalpy of reaction Smectite-low-Fe-Mg -# Enthalpy of formation: -1352.12 kcal/mol + -delta_H -144.774 kJ/mol # Calculated enthalpy of reaction Smectite-low-Fe-Mg +# Enthalpy of formation: -1352.12 kcal/mol -analytic -1.7003e+1 6.9848e-3 1.8359e+4 -6.8896e+0 -1.6637e+6 # -Range: 0-300 Smithsonite ZnCO3 + H+ = HCO3- + Zn+2 log_k 0.4633 - -delta_H -30.5348 kJ/mol # Calculated enthalpy of reaction Smithsonite -# Enthalpy of formation: -194.26 kcal/mol + -delta_H -30.5348 kJ/mol # Calculated enthalpy of reaction Smithsonite +# Enthalpy of formation: -194.26 kcal/mol -analytic -1.6452e+2 -5.0231e-2 5.5925e+3 6.5139e+1 8.7314e+1 # -Range: 0-300 Sn Sn + 2 H+ + 0.5 O2 = H2O + Sn+2 log_k 47.8615 - -delta_H -288.558 kJ/mol # Calculated enthalpy of reaction Sn -# Enthalpy of formation: 0 kcal/mol + -delta_H -288.558 kJ/mol # Calculated enthalpy of reaction Sn +# Enthalpy of formation: 0 kcal/mol -analytic -1.3075e+2 -3.3807e-2 1.9548e+4 5.0382e+1 -1.3868e+5 # -Range: 0-300 Sn(OH)2 Sn(OH)2 + 2 H+ = Sn+2 + 2 H2O log_k 1.84 - -delta_H -19.6891 kJ/mol # Calculated enthalpy of reaction Sn(OH)2 -# Enthalpy of formation: -560.774 kJ/mol + -delta_H -19.6891 kJ/mol # Calculated enthalpy of reaction Sn(OH)2 +# Enthalpy of formation: -560.774 kJ/mol -analytic -6.1677e+1 -5.3258e-3 3.3656e+3 2.1748e+1 5.7174e+1 # -Range: 0-200 Sn(SO4)2 Sn(SO4)2 = Sn+4 + 2 SO4-2 log_k 16.0365 - -delta_H -159.707 kJ/mol # Calculated enthalpy of reaction Sn(SO4)2 -# Enthalpy of formation: -389.4 kcal/mol + -delta_H -159.707 kJ/mol # Calculated enthalpy of reaction Sn(SO4)2 +# Enthalpy of formation: -389.4 kcal/mol -analytic 1.7787e+1 -5.1758e-2 3.7671e+3 4.1861e-1 6.3965e+1 # -Range: 0-200 Sn3S4 Sn3S4 + 4 H+ = Sn+4 + 2 Sn+2 + 4 HS- log_k -61.979 - -delta_H 318.524 kJ/mol # Calculated enthalpy of reaction Sn3S4 -# Enthalpy of formation: -88.5 kcal/mol + -delta_H 318.524 kJ/mol # Calculated enthalpy of reaction Sn3S4 +# Enthalpy of formation: -88.5 kcal/mol -analytic -8.1325e+1 -7.4589e-2 -1.7953e+4 4.1138e+1 -3.0484e+2 # -Range: 0-200 SnBr2 SnBr2 = Sn+2 + 2 Br- log_k -1.4369 - -delta_H 8.24248 kJ/mol # Calculated enthalpy of reaction SnBr2 -# Enthalpy of formation: -62.15 kcal/mol + -delta_H 8.24248 kJ/mol # Calculated enthalpy of reaction SnBr2 +# Enthalpy of formation: -62.15 kcal/mol -analytic 2.5384e+1 -1.735e-2 -2.6653e+3 -5.14e+0 -4.5269e+1 # -Range: 0-200 SnBr4 SnBr4 = Sn+4 + 4 Br- log_k 11.1272 - -delta_H -78.3763 kJ/mol # Calculated enthalpy of reaction SnBr4 -# Enthalpy of formation: -377.391 kJ/mol + -delta_H -78.3763 kJ/mol # Calculated enthalpy of reaction SnBr4 +# Enthalpy of formation: -377.391 kJ/mol -analytic 1.3516e+1 -5.5193e-2 -8.1888e+1 5.7935e+0 -1.394e+0 # -Range: 0-200 SnCl2 SnCl2 = Sn+2 + 2 Cl- log_k 0.3225 - -delta_H -11.9913 kJ/mol # Calculated enthalpy of reaction SnCl2 -# Enthalpy of formation: -79.1 kcal/mol + -delta_H -11.9913 kJ/mol # Calculated enthalpy of reaction SnCl2 +# Enthalpy of formation: -79.1 kcal/mol -analytic 7.9717e+0 -2.1475e-2 -1.1676e+3 1.0749e+0 -1.9829e+1 # -Range: 0-200 SnSO4 SnSO4 = SO4-2 + Sn+2 log_k -23.9293 - -delta_H 96.232 kJ/mol # Calculated enthalpy of reaction SnSO4 -# Enthalpy of formation: -242.5 kcal/mol + -delta_H 96.232 kJ/mol # Calculated enthalpy of reaction SnSO4 +# Enthalpy of formation: -242.5 kcal/mol -analytic 3.0046e+1 -1.4238e-2 -7.5915e+3 -9.8122e+0 -1.2892e+2 # -Range: 0-200 SnSe SnSe = Se-2 + Sn+2 log_k -32.9506 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnSe -# Enthalpy of formation: -21.2 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SnSe +# Enthalpy of formation: -21.2 kcal/mol -analytic 4.2342e+0 9.5462e-4 -8.0009e+3 -4.2997e+0 -1.3587e+2 # -Range: 0-200 SnSe2 SnSe2 = Sn+4 + 2 Se-2 log_k -66.657 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnSe2 -# Enthalpy of formation: -29.8 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SnSe2 +# Enthalpy of formation: -29.8 kcal/mol -analytic -3.6819e+1 -2.0966e-2 -1.5197e+4 1.107e+1 -2.5806e+2 # -Range: 0-200 Soddyite (UO2)2SiO4:2H2O + 4 H+ = SiO2 + 2 UO2+2 + 4 H2O log_k 0.392 - -delta_H 0 # Not possible to calculate enthalpy of reaction Soddyite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Soddyite +# Enthalpy of formation: 0 kcal/mol Sphaerocobaltite CoCO3 + H+ = Co+2 + HCO3- log_k -0.2331 - -delta_H -30.7064 kJ/mol # Calculated enthalpy of reaction Sphaerocobaltite -# Enthalpy of formation: -171.459 kcal/mol + -delta_H -30.7064 kJ/mol # Calculated enthalpy of reaction Sphaerocobaltite +# Enthalpy of formation: -171.459 kcal/mol -analytic -1.5709e+2 -4.8957e-2 5.3158e+3 6.2075e+1 8.2995e+1 # -Range: 0-300 Sphalerite ZnS + H+ = HS- + Zn+2 log_k -11.44 - -delta_H 35.5222 kJ/mol # Calculated enthalpy of reaction Sphalerite -# Enthalpy of formation: -49 kcal/mol + -delta_H 35.5222 kJ/mol # Calculated enthalpy of reaction Sphalerite +# Enthalpy of formation: -49 kcal/mol -analytic -1.5497e+2 -4.8953e-2 1.785e+3 6.1472e+1 2.7899e+1 # -Range: 0-300 Spinel Al2MgO4 + 8 H+ = Mg+2 + 2 Al+3 + 4 H2O log_k 37.6295 - -delta_H -398.108 kJ/mol # Calculated enthalpy of reaction Spinel -# Enthalpy of formation: -546.847 kcal/mol + -delta_H -398.108 kJ/mol # Calculated enthalpy of reaction Spinel +# Enthalpy of formation: -546.847 kcal/mol -analytic -3.3895e+2 -8.3595e-2 2.9251e+4 1.226e+2 4.5654e+2 # -Range: 0-300 Spinel-Co Co3O4 + 8 H+ = Co+2 + 2 Co+3 + 4 H2O log_k -6.4852 - -delta_H -126.415 kJ/mol # Calculated enthalpy of reaction Spinel-Co -# Enthalpy of formation: -891 kJ/mol + -delta_H -126.415 kJ/mol # Calculated enthalpy of reaction Spinel-Co +# Enthalpy of formation: -891 kJ/mol -analytic -3.2239e+2 -8.0782e-2 1.4635e+4 1.1755e+2 2.2846e+2 # -Range: 0-300 Spodumene LiAlSi2O6 + 4 H+ = Al+3 + Li+ + 2 H2O + 2 SiO2 log_k 6.9972 - -delta_H -89.1817 kJ/mol # Calculated enthalpy of reaction Spodumene -# Enthalpy of formation: -3054.75 kJ/mol + -delta_H -89.1817 kJ/mol # Calculated enthalpy of reaction Spodumene +# Enthalpy of formation: -3054.75 kJ/mol -analytic -9.8111e+0 2.1191e-3 9.692e+3 -3.0484e+0 -7.8822e+5 # -Range: 0-300 Sr Sr + 2 H+ + 0.5 O2 = H2O + Sr+2 log_k 141.7816 - -delta_H -830.679 kJ/mol # Calculated enthalpy of reaction Sr -# Enthalpy of formation: 0 kJ/mol + -delta_H -830.679 kJ/mol # Calculated enthalpy of reaction Sr +# Enthalpy of formation: 0 kJ/mol -analytic -1.6271e+2 -3.1212e-2 5.152e+4 5.9178e+1 -4.839e+5 # -Range: 0-300 Sr(NO3)2 Sr(NO3)2 = Sr+2 + 2 NO3- log_k 1.1493 - -delta_H 13.7818 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2 -# Enthalpy of formation: -978.311 kJ/mol + -delta_H 13.7818 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2 +# Enthalpy of formation: -978.311 kJ/mol -analytic 2.8914e+0 -1.2487e-2 -1.4872e+3 2.8124e+0 -2.5256e+1 # -Range: 0-200 Sr(NO3)2:4H2O Sr(NO3)2:4H2O = Sr+2 + 2 NO3- + 4 H2O log_k 0.6976 - -delta_H 47.9045 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2:4H2O -# Enthalpy of formation: -2155.79 kJ/mol + -delta_H 47.9045 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2:4H2O +# Enthalpy of formation: -2155.79 kJ/mol -analytic -8.4518e+1 -9.1155e-3 1.0856e+3 3.4061e+1 1.8464e+1 # -Range: 0-200 Sr(OH)2 Sr(OH)2 + 2 H+ = Sr+2 + 2 H2O log_k 27.5229 - -delta_H -153.692 kJ/mol # Calculated enthalpy of reaction Sr(OH)2 -# Enthalpy of formation: -968.892 kJ/mol + -delta_H -153.692 kJ/mol # Calculated enthalpy of reaction Sr(OH)2 +# Enthalpy of formation: -968.892 kJ/mol -analytic -5.1871e+1 -2.9123e-3 1.0175e+4 1.8643e+1 1.728e+2 # -Range: 0-200 Sr2SiO4 Sr2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Sr+2 log_k 42.8076 - -delta_H -244.583 kJ/mol # Calculated enthalpy of reaction Sr2SiO4 -# Enthalpy of formation: -2306.61 kJ/mol + -delta_H -244.583 kJ/mol # Calculated enthalpy of reaction Sr2SiO4 +# Enthalpy of formation: -2306.61 kJ/mol -analytic 3.0319e+1 2.0204e-3 1.2729e+4 -1.1584e+1 -1.948e+5 # -Range: 0-300 Sr3(AsO4)2 Sr3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Sr+2 log_k 20.6256 - -delta_H -152.354 kJ/mol # Calculated enthalpy of reaction Sr3(AsO4)2 -# Enthalpy of formation: -3319.49 kJ/mol + -delta_H -152.354 kJ/mol # Calculated enthalpy of reaction Sr3(AsO4)2 +# Enthalpy of formation: -3319.49 kJ/mol -analytic -8.4749e+1 -2.9367e-2 9.5849e+3 3.3126e+1 1.6279e+2 # -Range: 0-200 SrBr2 SrBr2 = Sr+2 + 2 Br- log_k 13.1128 - -delta_H -75.106 kJ/mol # Calculated enthalpy of reaction SrBr2 -# Enthalpy of formation: -718.808 kJ/mol + -delta_H -75.106 kJ/mol # Calculated enthalpy of reaction SrBr2 +# Enthalpy of formation: -718.808 kJ/mol -analytic -1.8512e+2 -7.2423e-2 7.6861e+3 7.8401e+1 1.1999e+2 # -Range: 0-300 SrBr2:6H2O SrBr2:6H2O = Sr+2 + 2 Br- + 6 H2O log_k 3.6678 - -delta_H 23.367 kJ/mol # Calculated enthalpy of reaction SrBr2:6H2O -# Enthalpy of formation: -2532.31 kJ/mol + -delta_H 23.367 kJ/mol # Calculated enthalpy of reaction SrBr2:6H2O +# Enthalpy of formation: -2532.31 kJ/mol -analytic -2.247e+2 -6.792e-2 4.9432e+3 9.3758e+1 7.72e+1 # -Range: 0-300 SrBr2:H2O SrBr2:H2O = H2O + Sr+2 + 2 Br- log_k 9.6057 - -delta_H -47.5853 kJ/mol # Calculated enthalpy of reaction SrBr2:H2O -# Enthalpy of formation: -1032.17 kJ/mol + -delta_H -47.5853 kJ/mol # Calculated enthalpy of reaction SrBr2:H2O +# Enthalpy of formation: -1032.17 kJ/mol -analytic -1.9103e+2 -7.1402e-2 6.6358e+3 8.0673e+1 1.036e+2 # -Range: 0-300 SrCl2 SrCl2 = Sr+2 + 2 Cl- log_k 7.9389 - -delta_H -55.0906 kJ/mol # Calculated enthalpy of reaction SrCl2 -# Enthalpy of formation: -829.976 kJ/mol + -delta_H -55.0906 kJ/mol # Calculated enthalpy of reaction SrCl2 +# Enthalpy of formation: -829.976 kJ/mol -analytic -2.0097e+2 -7.6193e-2 7.0396e+3 8.405e+1 1.0991e+2 # -Range: 0-300 SrCl2:2H2O SrCl2:2H2O = Sr+2 + 2 Cl- + 2 H2O log_k 3.3248 - -delta_H -17.7313 kJ/mol # Calculated enthalpy of reaction SrCl2:2H2O -# Enthalpy of formation: -1439.01 kJ/mol + -delta_H -17.7313 kJ/mol # Calculated enthalpy of reaction SrCl2:2H2O +# Enthalpy of formation: -1439.01 kJ/mol -analytic -2.1551e+2 -7.4349e-2 5.94e+3 8.933e+1 9.2752e+1 # -Range: 0-300 SrCl2:6H2O SrCl2:6H2O = Sr+2 + 2 Cl- + 6 H2O log_k 1.5038 - -delta_H 24.6964 kJ/mol # Calculated enthalpy of reaction SrCl2:6H2O -# Enthalpy of formation: -2624.79 kJ/mol + -delta_H 24.6964 kJ/mol # Calculated enthalpy of reaction SrCl2:6H2O +# Enthalpy of formation: -2624.79 kJ/mol -analytic -1.3225e+2 -1.826e-2 3.7077e+3 5.1224e+1 6.3008e+1 # -Range: 0-200 SrCl2:H2O SrCl2:H2O = H2O + Sr+2 + 2 Cl- log_k 4.7822 - -delta_H -33.223 kJ/mol # Calculated enthalpy of reaction SrCl2:H2O -# Enthalpy of formation: -1137.68 kJ/mol + -delta_H -33.223 kJ/mol # Calculated enthalpy of reaction SrCl2:H2O +# Enthalpy of formation: -1137.68 kJ/mol -analytic -2.1825e+2 -7.7851e-2 6.5957e+3 9.0555e+1 1.0298e+2 # -Range: 0-300 SrCrO4 SrCrO4 = CrO4-2 + Sr+2 log_k -3.8849 - -delta_H -1.73636 kJ/mol # Calculated enthalpy of reaction SrCrO4 -# Enthalpy of formation: -341.855 kcal/mol + -delta_H -1.73636 kJ/mol # Calculated enthalpy of reaction SrCrO4 +# Enthalpy of formation: -341.855 kcal/mol -analytic 2.3424e+1 -1.5589e-2 -2.1393e+3 -6.2628e+0 -3.6337e+1 # -Range: 0-200 SrF2 SrF2 = Sr+2 + 2 F- log_k -8.54 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrF2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SrF2 +# Enthalpy of formation: 0 kcal/mol SrHPO4 SrHPO4 = HPO4-2 + Sr+2 log_k -6.2416 - -delta_H -19.7942 kJ/mol # Calculated enthalpy of reaction SrHPO4 -# Enthalpy of formation: -1823.19 kJ/mol + -delta_H -19.7942 kJ/mol # Calculated enthalpy of reaction SrHPO4 +# Enthalpy of formation: -1823.19 kJ/mol -analytic 5.4057e+0 -1.8533e-2 -8.2021e+2 -1.3667e+0 -1.393e+1 # -Range: 0-200 SrI2 SrI2 = Sr+2 + 2 I- log_k 19.2678 - -delta_H -103.218 kJ/mol # Calculated enthalpy of reaction SrI2 -# Enthalpy of formation: -561.494 kJ/mol + -delta_H -103.218 kJ/mol # Calculated enthalpy of reaction SrI2 +# Enthalpy of formation: -561.494 kJ/mol -analytic -1.8168e+2 -7.2083e-2 9.0759e+3 7.7577e+1 1.4167e+2 # -Range: 0-300 SrO SrO + 2 H+ = H2O + Sr+2 log_k 41.8916 - -delta_H -243.875 kJ/mol # Calculated enthalpy of reaction SrO -# Enthalpy of formation: -592.871 kJ/mol + -delta_H -243.875 kJ/mol # Calculated enthalpy of reaction SrO +# Enthalpy of formation: -592.871 kJ/mol -analytic -5.8463e+1 -1.424e-2 1.4417e+4 2.2725e+1 2.2499e+2 # -Range: 0-300 SrS SrS + H+ = HS- + Sr+2 log_k 14.7284 - -delta_H -93.3857 kJ/mol # Calculated enthalpy of reaction SrS -# Enthalpy of formation: -473.63 kJ/mol + -delta_H -93.3857 kJ/mol # Calculated enthalpy of reaction SrS +# Enthalpy of formation: -473.63 kJ/mol -analytic -1.3048e+2 -4.4837e-2 7.8429e+3 5.3442e+1 1.2242e+2 # -Range: 0-300 SrSeO4 SrSeO4 = SeO4-2 + Sr+2 log_k -4.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrSeO4 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SrSeO4 +# Enthalpy of formation: 0 kcal/mol SrSiO3 SrSiO3 + 2 H+ = H2O + SiO2 + Sr+2 log_k 14.8438 - -delta_H -79.6112 kJ/mol # Calculated enthalpy of reaction SrSiO3 -# Enthalpy of formation: -1634.83 kJ/mol + -delta_H -79.6112 kJ/mol # Calculated enthalpy of reaction SrSiO3 +# Enthalpy of formation: -1634.83 kJ/mol -analytic 2.2592e+1 6.0821e-3 5.9982e+3 -1.0213e+1 -3.9529e+5 # -Range: 0-300 SrUO4(alpha) SrUO4 + 4 H+ = Sr+2 + UO2+2 + 2 H2O log_k 19.165 - -delta_H -151.984 kJ/mol # Calculated enthalpy of reaction SrUO4(alpha) -# Enthalpy of formation: -1989.6 kJ/mol + -delta_H -151.984 kJ/mol # Calculated enthalpy of reaction SrUO4(alpha) +# Enthalpy of formation: -1989.6 kJ/mol -analytic -7.4169e+1 -1.6686e-2 9.8721e+3 2.6345e+1 1.5407e+2 # -Range: 0-300 SrZrO3 SrZrO3 + 4 H+ = H2O + Sr+2 + Zr(OH)2+2 log_k -131.4664 - -delta_H 706.983 kJ/mol # Calculated enthalpy of reaction SrZrO3 -# Enthalpy of formation: -629.677 kcal/mol + -delta_H 706.983 kJ/mol # Calculated enthalpy of reaction SrZrO3 +# Enthalpy of formation: -629.677 kcal/mol -analytic -5.8512e+1 -9.5738e-3 -3.5254e+4 1.9459e+1 -5.9865e+2 # -Range: 0-200 Starkeyite MgSO4:4H2O = Mg+2 + SO4-2 + 4 H2O log_k -0.9999 - -delta_H 0 # Not possible to calculate enthalpy of reaction Starkeyite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Starkeyite +# Enthalpy of formation: 0 kcal/mol Stibnite Sb2S3 + 6 H2O = 2 Sb(OH)3 + 3 H+ + 3 HS- log_k -53.11 - -delta_H 0 # Not possible to calculate enthalpy of reaction Stibnite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Stibnite +# Enthalpy of formation: 0 kcal/mol -analytic 2.5223e+1 -5.9186e-2 -2.086e+4 3.6892e+0 -3.2551e+2 # -Range: 0-300 Stilbite Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O + 8.72 H+ = 0.006 K+ + 0.136 Na+ + 1.019 Ca+2 + 2.18 Al+3 + 6.82 SiO2 + 11.69 H2O log_k 1.0545 - -delta_H -83.0019 kJ/mol # Calculated enthalpy of reaction Stilbite -# Enthalpy of formation: -11005.7 kJ/mol + -delta_H -83.0019 kJ/mol # Calculated enthalpy of reaction Stilbite +# Enthalpy of formation: -11005.7 kJ/mol -analytic -2.4483e+1 3.0987e-2 2.8013e+4 -1.5802e+1 -3.4491e+6 # -Range: 0-300 Stilleite ZnSe = Se-2 + Zn+2 log_k -23.9693 - -delta_H 0 # Not possible to calculate enthalpy of reaction Stilleite -# Enthalpy of formation: -37.97 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Stilleite +# Enthalpy of formation: -37.97 kcal/mol -analytic -6.1948e+1 -1.7004e-2 -2.4498e+3 2.0712e+1 -3.8209e+1 # -Range: 0-300 Strengite FePO4:2H2O + H+ = Fe+3 + HPO4-2 + 2 H2O log_k -11.3429 - -delta_H -37.107 kJ/mol # Calculated enthalpy of reaction Strengite -# Enthalpy of formation: -1876.23 kJ/mol + -delta_H -37.107 kJ/mol # Calculated enthalpy of reaction Strengite +# Enthalpy of formation: -1876.23 kJ/mol -analytic -2.7752e+2 -9.4014e-2 7.6862e+3 1.0846e+2 1.2002e+2 # -Range: 0-300 Strontianite SrCO3 + H+ = HCO3- + Sr+2 log_k -0.3137 - -delta_H -8.23411 kJ/mol # Calculated enthalpy of reaction Strontianite -# Enthalpy of formation: -294.6 kcal/mol + -delta_H -8.23411 kJ/mol # Calculated enthalpy of reaction Strontianite +# Enthalpy of formation: -294.6 kcal/mol -analytic -1.3577e+2 -4.4884e-2 3.5729e+3 5.5296e+1 5.5791e+1 # -Range: 0-300 Sylvite KCl = Cl- + K+ log_k 0.8459 - -delta_H 17.4347 kJ/mol # Calculated enthalpy of reaction Sylvite -# Enthalpy of formation: -104.37 kcal/mol + -delta_H 17.4347 kJ/mol # Calculated enthalpy of reaction Sylvite +# Enthalpy of formation: -104.37 kcal/mol -analytic -8.1204e+1 -3.3074e-2 8.2819e+2 3.6014e+1 1.2947e+1 # -Range: 0-300 Syngenite K2Ca(SO4)2:H2O = Ca+2 + H2O + 2 K+ + 2 SO4-2 log_k -7.6001 - -delta_H 0 # Not possible to calculate enthalpy of reaction Syngenite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Syngenite +# Enthalpy of formation: 0 kcal/mol Tachyhydrite Mg2CaCl6:12H2O = Ca+2 + 2 Mg+2 + 6 Cl- + 12 H2O log_k 17.1439 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tachyhydrite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tachyhydrite +# Enthalpy of formation: 0 kcal/mol Talc Mg3Si4O10(OH)2 + 6 H+ = 3 Mg+2 + 4 H2O + 4 SiO2 log_k 21.1383 - -delta_H -148.737 kJ/mol # Calculated enthalpy of reaction Talc -# Enthalpy of formation: -1410.92 kcal/mol + -delta_H -148.737 kJ/mol # Calculated enthalpy of reaction Talc +# Enthalpy of formation: -1410.92 kcal/mol -analytic 1.1164e+1 2.4724e-2 1.981e+4 -1.7568e+1 -1.8241e+6 # -Range: 0-300 Tarapacaite K2CrO4 = CrO4-2 + 2 K+ log_k -0.4037 - -delta_H 17.8238 kJ/mol # Calculated enthalpy of reaction Tarapacaite -# Enthalpy of formation: -335.4 kcal/mol + -delta_H 17.8238 kJ/mol # Calculated enthalpy of reaction Tarapacaite +# Enthalpy of formation: -335.4 kcal/mol -analytic 2.7953e+1 -1.0863e-2 -2.7589e+3 -6.4154e+0 -4.6859e+1 # -Range: 0-200 Tb Tb + 3 H+ + 0.75 O2 = Tb+3 + 1.5 H2O log_k 181.417 - -delta_H -1117.97 kJ/mol # Calculated enthalpy of reaction Tb -# Enthalpy of formation: 0 kJ/mol + -delta_H -1117.97 kJ/mol # Calculated enthalpy of reaction Tb +# Enthalpy of formation: 0 kJ/mol -analytic -5.2354e+1 -2.692e-2 5.8391e+4 1.8555e+1 9.1115e+2 # -Range: 0-300 Tb(OH)3 Tb(OH)3 + 3 H+ = Tb+3 + 3 H2O log_k 15.6852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3 +# Enthalpy of formation: 0 kcal/mol Tb(OH)3(am) Tb(OH)3 + 3 H+ = Tb+3 + 3 H2O log_k 18.7852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3(am) +# Enthalpy of formation: 0 kcal/mol Tb2(CO3)3 Tb2(CO3)3 + 3 H+ = 2 Tb+3 + 3 HCO3- log_k -3.2136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb2(CO3)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb2(CO3)3 +# Enthalpy of formation: 0 kcal/mol Tb2O3 Tb2O3 + 6 H+ = 2 Tb+3 + 3 H2O log_k 47.1 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb2O3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb2O3 +# Enthalpy of formation: 0 kcal/mol TbF3:.5H2O TbF3:.5H2O = 0.5 H2O + Tb+3 + 3 F- log_k -16.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction TbF3:.5H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TbF3:.5H2O +# Enthalpy of formation: 0 kcal/mol TbPO4:10H2O TbPO4:10H2O + H+ = HPO4-2 + Tb+3 + 10 H2O log_k -11.9782 - -delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4:10H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4:10H2O +# Enthalpy of formation: 0 kcal/mol Tc Tc + 1.75 O2 + 0.5 H2O = H+ + TcO4- log_k 93.5811 - -delta_H -552.116 kJ/mol # Calculated enthalpy of reaction Tc -# Enthalpy of formation: 0 kJ/mol + -delta_H -552.116 kJ/mol # Calculated enthalpy of reaction Tc +# Enthalpy of formation: 0 kJ/mol -analytic 2.267e+1 -1.205e-2 3.0174e+4 -8.4053e+0 -5.2577e+5 # -Range: 0-300 Tc(OH)2 Tc(OH)2 + 3 H+ + 0.25 O2 = Tc+3 + 2.5 H2O log_k 5.2714 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)2 +# Enthalpy of formation: 0 kcal/mol Tc(OH)3 Tc(OH)3 + 3 H+ = Tc+3 + 3 H2O log_k -9.2425 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)3 +# Enthalpy of formation: 0 kcal/mol Tc2O7 Tc2O7 + H2O = 2 H+ + 2 TcO4- log_k 13.1077 - -delta_H -26.5357 kJ/mol # Calculated enthalpy of reaction Tc2O7 -# Enthalpy of formation: -1120.16 kJ/mol + -delta_H -26.5357 kJ/mol # Calculated enthalpy of reaction Tc2O7 +# Enthalpy of formation: -1120.16 kJ/mol -analytic 8.7535e+1 1.5366e-2 -1.1919e+3 -3.0317e+1 -2.0271e+1 # -Range: 0-200 Tc2S7 Tc2S7 + 8 H2O = 2 TcO4- + 7 HS- + 9 H+ log_k -230.241 - -delta_H 1356.41 kJ/mol # Calculated enthalpy of reaction Tc2S7 -# Enthalpy of formation: -615 kJ/mol + -delta_H 1356.41 kJ/mol # Calculated enthalpy of reaction Tc2S7 +# Enthalpy of formation: -615 kJ/mol -analytic 2.456e+2 -4.3355e-2 -8.4192e+4 -7.2967e+1 -1.4298e+3 # -Range: 0-200 Tc3O4 Tc3O4 + 9 H+ + 0.25 O2 = 3 Tc+3 + 4.5 H2O log_k -19.2271 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tc3O4 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc3O4 +# Enthalpy of formation: 0 kcal/mol Tc4O7 Tc4O7 + 10 H+ = 2 Tc+3 + 2 TcO+2 + 5 H2O log_k -26.0149 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tc4O7 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc4O7 +# Enthalpy of formation: 0 kcal/mol TcO2:2H2O(am) TcO2:2H2O + 2 H+ = TcO+2 + 3 H2O log_k -4.2319 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcO2:2H2O(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO2:2H2O(am) +# Enthalpy of formation: 0 kcal/mol TcO3 TcO3 + H2O = TcO4-2 + 2 H+ log_k -23.1483 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcO3 -# Enthalpy of formation: -540 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO3 +# Enthalpy of formation: -540 kJ/mol TcOH TcOH + 3 H+ + 0.5 O2 = Tc+3 + 2 H2O log_k 24.9009 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcOH -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TcOH +# Enthalpy of formation: 0 kcal/mol TcS2 TcS2 + H2O = TcO+2 + 2 HS- log_k -65.9742 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcS2 -# Enthalpy of formation: -224 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TcS2 +# Enthalpy of formation: -224 kJ/mol TcS3 TcS3 + 4 H2O = TcO4-2 + 3 HS- + 5 H+ log_k -119.5008 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcS3 -# Enthalpy of formation: -276 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TcS3 +# Enthalpy of formation: -276 kJ/mol Tenorite CuO + 2 H+ = Cu+2 + H2O log_k 7.656 - -delta_H -64.5047 kJ/mol # Calculated enthalpy of reaction Tenorite -# Enthalpy of formation: -37.2 kcal/mol + -delta_H -64.5047 kJ/mol # Calculated enthalpy of reaction Tenorite +# Enthalpy of formation: -37.2 kcal/mol -analytic -8.9899e+1 -1.8886e-2 6.0346e+3 3.3517e+1 9.4191e+1 # -Range: 0-300 Tephroite Mn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mn+2 log_k 23.0781 - -delta_H -160.1 kJ/mol # Calculated enthalpy of reaction Tephroite -# Enthalpy of formation: -1730.47 kJ/mol + -delta_H -160.1 kJ/mol # Calculated enthalpy of reaction Tephroite +# Enthalpy of formation: -1730.47 kJ/mol -analytic -3.244e+1 -1.1023e-2 8.891e+3 1.1691e+1 1.3875e+2 # -Range: 0-300 Th Th + 4 H+ + O2 = Th+4 + 2 H2O log_k 209.6028 - -delta_H -1328.56 kJ/mol # Calculated enthalpy of reaction Th -# Enthalpy of formation: 0 kJ/mol + -delta_H -1328.56 kJ/mol # Calculated enthalpy of reaction Th +# Enthalpy of formation: 0 kJ/mol -analytic -2.8256e+1 -1.1963e-2 6.887e+4 4.2068e+0 1.0747e+3 # -Range: 0-300 Th(NO3)4:5H2O Th(NO3)4:5H2O = Th+4 + 4 NO3- + 5 H2O log_k 1.7789 - -delta_H -18.1066 kJ/mol # Calculated enthalpy of reaction Th(NO3)4:5H2O -# Enthalpy of formation: -3007.35 kJ/mol + -delta_H -18.1066 kJ/mol # Calculated enthalpy of reaction Th(NO3)4:5H2O +# Enthalpy of formation: -3007.35 kJ/mol -analytic -1.248e+2 -2.0405e-2 5.1601e+3 4.6613e+1 8.7669e+1 # -Range: 0-200 Th(OH)4 Th(OH)4 + 4 H+ = Th+4 + 4 H2O log_k 9.6543 - -delta_H -140.336 kJ/mol # Calculated enthalpy of reaction Th(OH)4 -# Enthalpy of formation: -423.527 kcal/mol + -delta_H -140.336 kJ/mol # Calculated enthalpy of reaction Th(OH)4 +# Enthalpy of formation: -423.527 kcal/mol -analytic -1.4031e+2 -9.2493e-3 1.2345e+4 4.499e+1 2.0968e+2 # -Range: 0-200 Th(SO4)2 Th(SO4)2 = Th+4 + 2 SO4-2 log_k -20.3006 - -delta_H -46.1064 kJ/mol # Calculated enthalpy of reaction Th(SO4)2 -# Enthalpy of formation: -2542.12 kJ/mol + -delta_H -46.1064 kJ/mol # Calculated enthalpy of reaction Th(SO4)2 +# Enthalpy of formation: -2542.12 kJ/mol -analytic -8.4525e+0 -3.5442e-2 0e+0 0e+0 -1.154e+5 # -Range: 0-200 Th2S3 Th2S3 + 5 H+ + 0.5 O2 = H2O + 2 Th+4 + 3 HS- log_k 95.229 - -delta_H -783.243 kJ/mol # Calculated enthalpy of reaction Th2S3 -# Enthalpy of formation: -1082.89 kJ/mol + -delta_H -783.243 kJ/mol # Calculated enthalpy of reaction Th2S3 +# Enthalpy of formation: -1082.89 kJ/mol -analytic -3.2969e+2 -1.109e-1 4.6877e+4 1.2152e+2 7.3157e+2 # -Range: 0-300 Th2Se3 Th2Se3 + 2 H+ + 0.5 O2 = H2O + 2 Th+4 + 3 Se-2 log_k 59.1655 - -delta_H 0 # Not possible to calculate enthalpy of reaction Th2Se3 -# Enthalpy of formation: -224 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Th2Se3 +# Enthalpy of formation: -224 kcal/mol -analytic -1.0083e+1 6.024e-3 3.4039e+4 -1.8884e+1 5.7804e+2 # -Range: 0-200 Th7S12 Th7S12 + 16 H+ + O2 = 2 H2O + 7 Th+4 + 12 HS- log_k 204.074 - -delta_H -1999.4 kJ/mol # Calculated enthalpy of reaction Th7S12 -# Enthalpy of formation: -4136.58 kJ/mol + -delta_H -1999.4 kJ/mol # Calculated enthalpy of reaction Th7S12 +# Enthalpy of formation: -4136.58 kJ/mol -analytic -2.1309e+2 -1.4149e-1 9.855e+4 5.2042e+1 1.6736e+3 # -Range: 0-200 ThBr4 ThBr4 = Th+4 + 4 Br- log_k 34.0803 - -delta_H -290.23 kJ/mol # Calculated enthalpy of reaction ThBr4 -# Enthalpy of formation: -964.803 kJ/mol + -delta_H -290.23 kJ/mol # Calculated enthalpy of reaction ThBr4 +# Enthalpy of formation: -964.803 kJ/mol -analytic 2.9902e+1 -3.3109e-2 1.0988e+4 -9.2209e+0 1.8657e+2 # -Range: 0-200 ThCl4 ThCl4 = Th+4 + 4 Cl- log_k 23.8491 - -delta_H -251.094 kJ/mol # Calculated enthalpy of reaction ThCl4 -# Enthalpy of formation: -283.519 kcal/mol + -delta_H -251.094 kJ/mol # Calculated enthalpy of reaction ThCl4 +# Enthalpy of formation: -283.519 kcal/mol -analytic -5.934e+0 -4.164e-2 9.8623e+3 3.6804e+0 1.6748e+2 # -Range: 0-200 ThF4 ThF4 = Th+4 + 4 F- log_k -29.9946 - -delta_H -12.6733 kJ/mol # Calculated enthalpy of reaction ThF4 -# Enthalpy of formation: -501.371 kcal/mol + -delta_H -12.6733 kJ/mol # Calculated enthalpy of reaction ThF4 +# Enthalpy of formation: -501.371 kcal/mol -analytic -4.2622e+2 -1.4222e-1 9.4201e+3 1.6446e+2 1.4712e+2 # -Range: 0-300 ThF4:2.5H2O ThF4:2.5H2O = Th+4 + 2.5 H2O + 4 F- log_k -31.8568 - -delta_H 22.6696 kJ/mol # Calculated enthalpy of reaction ThF4:2.5H2O -# Enthalpy of formation: -2847.68 kJ/mol + -delta_H 22.6696 kJ/mol # Calculated enthalpy of reaction ThF4:2.5H2O +# Enthalpy of formation: -2847.68 kJ/mol -analytic -1.1284e+2 -4.5422e-2 -2.5781e+2 3.8547e+1 -4.3396e+0 # -Range: 0-200 ThI4 ThI4 = Th+4 + 4 I- log_k 45.1997 - -delta_H -332.818 kJ/mol # Calculated enthalpy of reaction ThI4 -# Enthalpy of formation: -663.811 kJ/mol + -delta_H -332.818 kJ/mol # Calculated enthalpy of reaction ThI4 +# Enthalpy of formation: -663.811 kJ/mol -analytic 1.4224e+0 -4.0379e-2 1.4193e+4 3.3137e+0 2.4102e+2 # -Range: 0-200 ThS ThS + 3 H+ + 0.5 O2 = H2O + HS- + Th+4 log_k 96.0395 - -delta_H -669.906 kJ/mol # Calculated enthalpy of reaction ThS -# Enthalpy of formation: -394.993 kJ/mol + -delta_H -669.906 kJ/mol # Calculated enthalpy of reaction ThS +# Enthalpy of formation: -394.993 kJ/mol -analytic -1.3919e+1 -1.2372e-2 3.3883e+4 0e+0 0e+0 # -Range: 0-200 ThS2 ThS2 + 2 H+ = Th+4 + 2 HS- log_k 10.7872 - -delta_H -175.369 kJ/mol # Calculated enthalpy of reaction ThS2 -# Enthalpy of formation: -625.867 kJ/mol + -delta_H -175.369 kJ/mol # Calculated enthalpy of reaction ThS2 +# Enthalpy of formation: -625.867 kJ/mol -analytic -3.7691e+1 -2.3714e-2 8.4673e+3 1.097e+1 1.438e+2 # -Range: 0-200 Thenardite Na2SO4 = SO4-2 + 2 Na+ log_k -0.3091 - -delta_H -2.33394 kJ/mol # Calculated enthalpy of reaction Thenardite -# Enthalpy of formation: -1387.87 kJ/mol + -delta_H -2.33394 kJ/mol # Calculated enthalpy of reaction Thenardite +# Enthalpy of formation: -1387.87 kJ/mol -analytic -2.1202e+2 -7.1613e-2 5.1083e+3 8.7244e+1 7.9773e+1 # -Range: 0-300 Thermonatrite Na2CO3:H2O + H+ = H2O + HCO3- + 2 Na+ log_k 10.9623 - -delta_H -27.5869 kJ/mol # Calculated enthalpy of reaction Thermonatrite -# Enthalpy of formation: -1428.78 kJ/mol + -delta_H -27.5869 kJ/mol # Calculated enthalpy of reaction Thermonatrite +# Enthalpy of formation: -1428.78 kJ/mol -analytic -1.403e+2 -3.5263e-2 5.784e+3 5.7528e+1 9.0295e+1 # -Range: 0-300 Thorianite ThO2 + 4 H+ = Th+4 + 2 H2O log_k 1.8624 - -delta_H -114.296 kJ/mol # Calculated enthalpy of reaction Thorianite -# Enthalpy of formation: -1226.4 kJ/mol + -delta_H -114.296 kJ/mol # Calculated enthalpy of reaction Thorianite +# Enthalpy of formation: -1226.4 kJ/mol -analytic -1.4249e+1 -2.4645e-3 4.311e+3 -1.6605e-2 2.1598e+5 # -Range: 0-300 Ti Ti + 2 H2O + O2 = Ti(OH)4 log_k 149.2978 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ti -# Enthalpy of formation: 0 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti +# Enthalpy of formation: 0 kJ/mol Ti2O3 Ti2O3 + 4 H2O + 0.5 O2 = 2 Ti(OH)4 log_k 42.9866 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ti2O3 -# Enthalpy of formation: -1520.78 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti2O3 +# Enthalpy of formation: -1520.78 kJ/mol Ti3O5 Ti3O5 + 6 H2O + 0.5 O2 = 3 Ti(OH)4 log_k 34.6557 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ti3O5 -# Enthalpy of formation: -2459.24 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti3O5 +# Enthalpy of formation: -2459.24 kJ/mol TiB2 TiB2 + 5 H2O + 2.5 O2 = Ti(OH)4 + 2 B(OH)3 log_k 312.4194 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiB2 -# Enthalpy of formation: -323.883 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TiB2 +# Enthalpy of formation: -323.883 kJ/mol TiBr3 TiBr3 + 3.5 H2O + 0.25 O2 = Ti(OH)4 + 3 Br- + 3 H+ log_k 47.719 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr3 -# Enthalpy of formation: -548.378 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr3 +# Enthalpy of formation: -548.378 kJ/mol TiBr4 TiBr4 + 4 H2O = Ti(OH)4 + 4 Br- + 4 H+ log_k 32.9379 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4 -# Enthalpy of formation: -616.822 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4 +# Enthalpy of formation: -616.822 kJ/mol TiC TiC + 3 H2O + 2 O2 = H+ + HCO3- + Ti(OH)4 log_k 181.8139 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiC -# Enthalpy of formation: -184.346 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TiC +# Enthalpy of formation: -184.346 kJ/mol TiCl2 TiCl2 + 3 H2O + 0.5 O2 = Ti(OH)4 + 2 Cl- + 2 H+ log_k 70.9386 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl2 -# Enthalpy of formation: -514.012 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl2 +# Enthalpy of formation: -514.012 kJ/mol TiCl3 TiCl3 + 3.5 H2O + 0.25 O2 = Ti(OH)4 + 3 Cl- + 3 H+ log_k 39.3099 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl3 -# Enthalpy of formation: -720.775 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl3 +# Enthalpy of formation: -720.775 kJ/mol TiF4(am) TiF4 + 4 H2O = Ti(OH)4 + 4 F- + 4 H+ log_k -12.4409 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiF4(am) -# Enthalpy of formation: -1649.44 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TiF4(am) +# Enthalpy of formation: -1649.44 kJ/mol TiI4 TiI4 + 4 H2O = Ti(OH)4 + 4 H+ + 4 I- log_k 34.5968 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiI4 -# Enthalpy of formation: -375.555 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TiI4 +# Enthalpy of formation: -375.555 kJ/mol TiN TiN + 3.5 H2O + 0.25 O2 = NH3 + Ti(OH)4 log_k 35.2344 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiN -# Enthalpy of formation: -338.304 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TiN +# Enthalpy of formation: -338.304 kJ/mol TiO(alpha) TiO + 2 H2O + 0.5 O2 = Ti(OH)4 log_k 61.1282 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiO(alpha) -# Enthalpy of formation: -519.835 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TiO(alpha) +# Enthalpy of formation: -519.835 kJ/mol Tiemannite HgSe = Hg+2 + Se-2 log_k -58.2188 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tiemannite -# Enthalpy of formation: -10.4 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tiemannite +# Enthalpy of formation: -10.4 kcal/mol -analytic -5.7618e+1 -1.3891e-2 -1.3223e+4 1.9351e+1 -2.0632e+2 # -Range: 0-300 Titanite CaTiSiO5 + 2 H+ + H2O = Ca+2 + SiO2 + Ti(OH)4 log_k 719.5839 - -delta_H 0 # Not possible to calculate enthalpy of reaction Titanite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Titanite +# Enthalpy of formation: 0 kcal/mol Tl Tl + H+ + 0.25 O2 = 0.5 H2O + Tl+ log_k 27.1743 - -delta_H -134.53 kJ/mol # Calculated enthalpy of reaction Tl -# Enthalpy of formation: 0 kJ/mol + -delta_H -134.53 kJ/mol # Calculated enthalpy of reaction Tl +# Enthalpy of formation: 0 kJ/mol -analytic -3.7066e+1 -7.8341e-3 9.4594e+3 1.4896e+1 -1.7904e+5 # -Range: 0-300 Tm Tm + 3 H+ + 0.75 O2 = Tm+3 + 1.5 H2O log_k 181.7102 - -delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Tm -# Enthalpy of formation: 0 kJ/mol + -delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Tm +# Enthalpy of formation: 0 kJ/mol -analytic -6.744e+1 -2.8476e-2 5.9332e+4 2.3715e+1 -5.9611e+3 # -Range: 0-300 Tm(OH)3 Tm(OH)3 + 3 H+ = Tm+3 + 3 H2O log_k 14.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3 +# Enthalpy of formation: 0 kcal/mol Tm(OH)3(am) Tm(OH)3 + 3 H+ = Tm+3 + 3 H2O log_k 17.2852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3(am) +# Enthalpy of formation: 0 kcal/mol Tm2(CO3)3 Tm2(CO3)3 + 3 H+ = 2 Tm+3 + 3 HCO3- log_k -2.4136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm2(CO3)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm2(CO3)3 +# Enthalpy of formation: 0 kcal/mol Tm2O3 Tm2O3 + 6 H+ = 2 Tm+3 + 3 H2O log_k 44.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm2O3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm2O3 +# Enthalpy of formation: 0 kcal/mol TmF3:.5H2O TmF3:.5H2O = 0.5 H2O + Tm+3 + 3 F- log_k -16.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction TmF3:.5H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TmF3:.5H2O +# Enthalpy of formation: 0 kcal/mol TmPO4:10H2O TmPO4:10H2O + H+ = HPO4-2 + Tm+3 + 10 H2O log_k -11.8782 - -delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4:10H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4:10H2O +# Enthalpy of formation: 0 kcal/mol Tobermorite-11A Ca5Si6H11O22.5 + 10 H+ = 5 Ca+2 + 6 SiO2 + 10.5 H2O log_k 65.6121 - -delta_H -286.861 kJ/mol # Calculated enthalpy of reaction Tobermorite-11A -# Enthalpy of formation: -2556.42 kcal/mol + -delta_H -286.861 kJ/mol # Calculated enthalpy of reaction Tobermorite-11A +# Enthalpy of formation: -2556.42 kcal/mol -analytic 7.9123e+1 3.915e-2 2.9429e+4 -3.9191e+1 -2.4122e+6 # -Range: 0-300 Tobermorite-14A Ca5Si6H21O27.5 + 10 H+ = 5 Ca+2 + 6 SiO2 + 15.5 H2O log_k 63.8445 - -delta_H -230.959 kJ/mol # Calculated enthalpy of reaction Tobermorite-14A -# Enthalpy of formation: -2911.36 kcal/mol + -delta_H -230.959 kJ/mol # Calculated enthalpy of reaction Tobermorite-14A +# Enthalpy of formation: -2911.36 kcal/mol -analytic -2.0789e+2 5.2472e-3 3.9698e+4 6.7797e+1 -2.7532e+6 # -Range: 0-300 Tobermorite-9A Ca5Si6H6O20 + 10 H+ = 5 Ca+2 + 6 SiO2 + 8 H2O log_k 69.0798 - -delta_H -329.557 kJ/mol # Calculated enthalpy of reaction Tobermorite-9A -# Enthalpy of formation: -2375.42 kcal/mol + -delta_H -329.557 kJ/mol # Calculated enthalpy of reaction Tobermorite-9A +# Enthalpy of formation: -2375.42 kcal/mol -analytic -6.3384e+1 1.1722e-2 3.8954e+4 1.2268e+1 -2.8681e+6 # -Range: 0-300 Todorokite Mn7O12:3H2O + 16 H+ = MnO4-2 + 6 Mn+3 + 11 H2O log_k -45.8241 - -delta_H 0 # Not possible to calculate enthalpy of reaction Todorokite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Todorokite +# Enthalpy of formation: 0 kcal/mol Torbernite Cu(UO2)2(PO4)2 + 2 H+ = Cu+2 + 2 HPO4-2 + 2 UO2+2 log_k -20.3225 - -delta_H -97.4022 kJ/mol # Calculated enthalpy of reaction Torbernite -# Enthalpy of formation: -1065.74 kcal/mol + -delta_H -97.4022 kJ/mol # Calculated enthalpy of reaction Torbernite +# Enthalpy of formation: -1065.74 kcal/mol -analytic -6.7128e+1 -4.5878e-2 3.5071e+3 1.9682e+1 5.9579e+1 # -Range: 0-200 Tremolite Ca2Mg5Si8O22(OH)2 + 14 H+ = 2 Ca+2 + 5 Mg+2 + 8 H2O + 8 SiO2 log_k 61.2367 - -delta_H -406.404 kJ/mol # Calculated enthalpy of reaction Tremolite -# Enthalpy of formation: -2944.04 kcal/mol + -delta_H -406.404 kJ/mol # Calculated enthalpy of reaction Tremolite +# Enthalpy of formation: -2944.04 kcal/mol -analytic 8.5291e+1 4.6337e-2 3.9465e+4 -5.4414e+1 -3.1913e+6 # -Range: 0-300 Trevorite NiFe2O4 + 8 H+ = Ni+2 + 2 Fe+3 + 4 H2O log_k 9.7876 - -delta_H -215.338 kJ/mol # Calculated enthalpy of reaction Trevorite -# Enthalpy of formation: -1081.15 kJ/mol + -delta_H -215.338 kJ/mol # Calculated enthalpy of reaction Trevorite +# Enthalpy of formation: -1081.15 kJ/mol -analytic -1.4322e+2 -2.9429e-2 1.4518e+4 4.5698e+1 2.4658e+2 # -Range: 0-200 Tridymite SiO2 = SiO2 log_k -3.8278 - -delta_H 31.3664 kJ/mol # Calculated enthalpy of reaction Tridymite -# Enthalpy of formation: -909.065 kJ/mol + -delta_H 31.3664 kJ/mol # Calculated enthalpy of reaction Tridymite +# Enthalpy of formation: -909.065 kJ/mol -analytic 3.1594e+2 6.9315e-2 -1.1358e+4 -1.2219e+2 -1.9299e+2 # -Range: 0-200 Troilite FeS + H+ = Fe+2 + HS- log_k -3.8184 - -delta_H -7.3296 kJ/mol # Calculated enthalpy of reaction Troilite -# Enthalpy of formation: -101.036 kJ/mol + -delta_H -7.3296 kJ/mol # Calculated enthalpy of reaction Troilite +# Enthalpy of formation: -101.036 kJ/mol -analytic -1.6146e+2 -5.317e-2 4.0461e+3 6.462e+1 6.3183e+1 # -Range: 0-300 Trona-K K2NaH(CO3)2:2H2O + H+ = Na+ + 2 H2O + 2 HCO3- + 2 K+ log_k 11.5891 - -delta_H 0 # Not possible to calculate enthalpy of reaction Trona-K -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Trona-K +# Enthalpy of formation: 0 kcal/mol Tsumebite Pb2Cu(PO4)(OH)3:3H2O + 4 H+ = Cu+2 + HPO4-2 + 2 Pb+2 + 6 H2O log_k 2.5318 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tsumebite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tsumebite +# Enthalpy of formation: 0 kcal/mol Tyuyamunite Ca(UO2)2(VO4)2 = Ca+2 + 2 UO2+2 + 2 VO4-3 log_k -53.3757 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tyuyamunite -# Enthalpy of formation: -1164.52 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tyuyamunite +# Enthalpy of formation: -1164.52 kcal/mol U U + 2 H+ + 1.5 O2 = H2O + UO2+2 log_k 212.78 - -delta_H -1286.64 kJ/mol # Calculated enthalpy of reaction U -# Enthalpy of formation: 0 kJ/mol + -delta_H -1286.64 kJ/mol # Calculated enthalpy of reaction U +# Enthalpy of formation: 0 kJ/mol -analytic -2.4912e+2 -4.7104e-2 8.1115e+4 8.7008e+1 -1.0158e+6 # -Range: 0-300 U(CO3)2 U(CO3)2 + 2 H+ = U+4 + 2 HCO3- log_k 7.5227 - -delta_H -170.691 kJ/mol # Calculated enthalpy of reaction U(CO3)2 -# Enthalpy of formation: -1800.38 kJ/mol + -delta_H -170.691 kJ/mol # Calculated enthalpy of reaction U(CO3)2 +# Enthalpy of formation: -1800.38 kJ/mol -analytic -8.5952e+1 -2.5086e-2 1.0177e+4 2.7002e+1 1.7285e+2 # -Range: 0-200 U(HPO4)2:4H2O U(HPO4)2:4H2O = U+4 + 2 HPO4-2 + 4 H2O log_k -32.865 - -delta_H 16.1008 kJ/mol # Calculated enthalpy of reaction U(HPO4)2:4H2O -# Enthalpy of formation: -4334.82 kJ/mol + -delta_H 16.1008 kJ/mol # Calculated enthalpy of reaction U(HPO4)2:4H2O +# Enthalpy of formation: -4334.82 kJ/mol -analytic -3.8694e+2 -1.3874e-1 6.4882e+3 1.5099e+2 1.0136e+2 # -Range: 0-300 U(OH)2SO4 U(OH)2SO4 + 2 H+ = SO4-2 + U+4 + 2 H2O log_k -3.0731 - -delta_H 0 # Not possible to calculate enthalpy of reaction U(OH)2SO4 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction U(OH)2SO4 +# Enthalpy of formation: 0 kcal/mol U(SO3)2 U(SO3)2 = U+4 + 2 SO3-2 log_k -36.7499 - -delta_H 20.7008 kJ/mol # Calculated enthalpy of reaction U(SO3)2 -# Enthalpy of formation: -1883 kJ/mol + -delta_H 20.7008 kJ/mol # Calculated enthalpy of reaction U(SO3)2 +# Enthalpy of formation: -1883 kJ/mol -analytic 5.8113e+1 -2.9981e-2 -7.0503e+3 -2.5175e+1 -1.1974e+2 # -Range: 0-200 U(SO4)2 U(SO4)2 = U+4 + 2 SO4-2 log_k -11.5178 - -delta_H -100.803 kJ/mol # Calculated enthalpy of reaction U(SO4)2 -# Enthalpy of formation: -2309.6 kJ/mol + -delta_H -100.803 kJ/mol # Calculated enthalpy of reaction U(SO4)2 +# Enthalpy of formation: -2309.6 kJ/mol -analytic 3.2215e+1 -2.8662e-2 7.1066e+2 -1.519e+1 1.2057e+1 # -Range: 0-200 U(SO4)2:4H2O U(SO4)2:4H2O = U+4 + 2 SO4-2 + 4 H2O log_k -11.5287 - -delta_H -70.5565 kJ/mol # Calculated enthalpy of reaction U(SO4)2:4H2O -# Enthalpy of formation: -3483.2 kJ/mol + -delta_H -70.5565 kJ/mol # Calculated enthalpy of reaction U(SO4)2:4H2O +# Enthalpy of formation: -3483.2 kJ/mol -analytic -6.9548e+1 -2.9094e-2 3.8763e+3 2.1692e+1 6.5849e+1 # -Range: 0-200 U(SO4)2:8H2O U(SO4)2:8H2O = U+4 + 2 SO4-2 + 8 H2O log_k -12.5558 - -delta_H -34.5098 kJ/mol # Calculated enthalpy of reaction U(SO4)2:8H2O -# Enthalpy of formation: -4662.6 kJ/mol + -delta_H -34.5098 kJ/mol # Calculated enthalpy of reaction U(SO4)2:8H2O +# Enthalpy of formation: -4662.6 kJ/mol -analytic -1.7141e+2 -2.9548e-2 6.7423e+3 5.8614e+1 1.1455e+2 # -Range: 0-200 U2C3 U2C3 + 4.5 O2 + 3 H+ = 2 U+3 + 3 HCO3- log_k 455.3078 - -delta_H -2810.1 kJ/mol # Calculated enthalpy of reaction U2C3 -# Enthalpy of formation: -183.3 kJ/mol + -delta_H -2810.1 kJ/mol # Calculated enthalpy of reaction U2C3 +# Enthalpy of formation: -183.3 kJ/mol -analytic -3.834e+2 -1.5374e-1 1.5922e+5 1.4643e+2 -1.0584e+6 # -Range: 0-300 U2F9 U2F9 + 2 H2O = U+4 + UO2+ + 4 H+ + 9 F- log_k -45.5022 - -delta_H -46.8557 kJ/mol # Calculated enthalpy of reaction U2F9 -# Enthalpy of formation: -4015.92 kJ/mol + -delta_H -46.8557 kJ/mol # Calculated enthalpy of reaction U2F9 +# Enthalpy of formation: -4015.92 kJ/mol -analytic -8.8191e+2 -3.0477e-1 2.0493e+4 3.469e+2 3.2003e+2 # -Range: 0-300 U2O2Cl5 U2O2Cl5 = U+4 + UO2+ + 5 Cl- log_k 19.2752 - -delta_H -254.325 kJ/mol # Calculated enthalpy of reaction U2O2Cl5 -# Enthalpy of formation: -2197.4 kJ/mol + -delta_H -254.325 kJ/mol # Calculated enthalpy of reaction U2O2Cl5 +# Enthalpy of formation: -2197.4 kJ/mol -analytic -4.3945e+2 -1.6239e-1 2.1694e+4 1.7551e+2 3.3865e+2 # -Range: 0-300 U2O3F6 U2O3F6 + H2O = 2 H+ + 2 UO2+2 + 6 F- log_k -2.5066 - -delta_H -185.047 kJ/mol # Calculated enthalpy of reaction U2O3F6 -# Enthalpy of formation: -3579.2 kJ/mol + -delta_H -185.047 kJ/mol # Calculated enthalpy of reaction U2O3F6 +# Enthalpy of formation: -3579.2 kJ/mol -analytic -3.2332e+1 -5.9519e-2 5.7857e+3 1.1372e+1 9.826e+1 # -Range: 0-200 U2S3 U2S3 + 3 H+ = 2 U+3 + 3 HS- log_k 6.5279 - -delta_H -147.525 kJ/mol # Calculated enthalpy of reaction U2S3 -# Enthalpy of formation: -879 kJ/mol + -delta_H -147.525 kJ/mol # Calculated enthalpy of reaction U2S3 +# Enthalpy of formation: -879 kJ/mol -analytic -3.0494e+2 -1.0983e-1 1.3647e+4 1.2059e+2 2.1304e+2 # -Range: 0-300 U2Se3 U2Se3 + 4.5 O2 = 2 U+3 + 3 SeO3-2 log_k 248.0372 - -delta_H -1740.18 kJ/mol # Calculated enthalpy of reaction U2Se3 -# Enthalpy of formation: -711 kJ/mol + -delta_H -1740.18 kJ/mol # Calculated enthalpy of reaction U2Se3 +# Enthalpy of formation: -711 kJ/mol -analytic 4.9999e+2 -1.6488e-2 6.4991e+4 -1.8795e+2 1.1035e+3 # -Range: 0-200 U3As4 U3As4 + 5.25 O2 + 5 H+ + 1.5 H2O = 3 U+3 + 4 H2AsO3- log_k 487.6802 - -delta_H -3114.02 kJ/mol # Calculated enthalpy of reaction U3As4 -# Enthalpy of formation: -720 kJ/mol + -delta_H -3114.02 kJ/mol # Calculated enthalpy of reaction U3As4 +# Enthalpy of formation: -720 kJ/mol -analytic -9.0215e+2 -2.5804e-1 1.9974e+5 3.3331e+2 -2.4911e+6 # -Range: 0-300 U3O5F8 U3O5F8 + H2O = 2 H+ + 3 UO2+2 + 8 F- log_k -2.7436 - -delta_H -260.992 kJ/mol # Calculated enthalpy of reaction U3O5F8 -# Enthalpy of formation: -5192.95 kJ/mol + -delta_H -260.992 kJ/mol # Calculated enthalpy of reaction U3O5F8 +# Enthalpy of formation: -5192.95 kJ/mol -analytic -7.7653e+2 -2.7294e-1 2.918e+4 3.0599e+2 4.5556e+2 # -Range: 0-300 U3P4 U3P4 + 7.25 O2 + 1.5 H2O + H+ = 3 U+3 + 4 HPO4-2 log_k 827.5586 - -delta_H -5275.9 kJ/mol # Calculated enthalpy of reaction U3P4 -# Enthalpy of formation: -843 kJ/mol + -delta_H -5275.9 kJ/mol # Calculated enthalpy of reaction U3P4 +# Enthalpy of formation: -843 kJ/mol -analytic -2.7243e+3 -6.2927e-1 4.013e+5 1.0021e+3 -7.672e+6 # -Range: 0-300 U3S5 U3S5 + 5 H+ = U+4 + 2 U+3 + 5 HS- log_k -0.368 - -delta_H -218.942 kJ/mol # Calculated enthalpy of reaction U3S5 -# Enthalpy of formation: -1431 kJ/mol + -delta_H -218.942 kJ/mol # Calculated enthalpy of reaction U3S5 +# Enthalpy of formation: -1431 kJ/mol -analytic -1.1011e+2 -6.7959e-2 1.0369e+4 3.8481e+1 1.7611e+2 # -Range: 0-200 U3Sb4 U3Sb4 + 9 H+ + 5.25 O2 + 1.5 H2O = 3 U+3 + 4 Sb(OH)3 log_k 575.0349 - -delta_H -3618.1 kJ/mol # Calculated enthalpy of reaction U3Sb4 -# Enthalpy of formation: -451.9 kJ/mol + -delta_H -3618.1 kJ/mol # Calculated enthalpy of reaction U3Sb4 +# Enthalpy of formation: -451.9 kJ/mol U3Se4 U3Se4 + 6.25 O2 + H+ = 0.5 H2O + 3 U+3 + 4 SeO3-2 log_k 375.2823 - -delta_H -2588.16 kJ/mol # Calculated enthalpy of reaction U3Se4 -# Enthalpy of formation: -983 kJ/mol + -delta_H -2588.16 kJ/mol # Calculated enthalpy of reaction U3Se4 +# Enthalpy of formation: -983 kJ/mol -analytic 6.7219e+2 -2.2708e-2 1.0025e+5 -2.5317e+2 1.7021e+3 # -Range: 0-200 U3Se5 U3Se5 + 7.25 O2 + 0.5 H2O = H+ + 3 U+3 + 5 SeO3-2 log_k 376.5747 - -delta_H -2652.38 kJ/mol # Calculated enthalpy of reaction U3Se5 -# Enthalpy of formation: -1130 kJ/mol + -delta_H -2652.38 kJ/mol # Calculated enthalpy of reaction U3Se5 +# Enthalpy of formation: -1130 kJ/mol -analytic 8.3306e+2 -2.6526e-2 9.5737e+4 -3.1109e+2 1.6255e+3 # -Range: 0-200 U4F17 U4F17 + 2 H2O = UO2+ + 3 U+4 + 4 H+ + 17 F- log_k -104.7657 - -delta_H -78.2955 kJ/mol # Calculated enthalpy of reaction U4F17 -# Enthalpy of formation: -7849.66 kJ/mol + -delta_H -78.2955 kJ/mol # Calculated enthalpy of reaction U4F17 +# Enthalpy of formation: -7849.66 kJ/mol -analytic -1.7466e+3 -5.9186e-1 4.0017e+4 6.8046e+2 6.2494e+2 # -Range: 0-300 U5O12Cl U5O12Cl + 4 H+ = Cl- + 2 H2O + 5 UO2+ log_k -18.7797 - -delta_H -9.99133 kJ/mol # Calculated enthalpy of reaction U5O12Cl -# Enthalpy of formation: -5854.4 kJ/mol + -delta_H -9.99133 kJ/mol # Calculated enthalpy of reaction U5O12Cl +# Enthalpy of formation: -5854.4 kJ/mol -analytic -7.3802e+1 2.918e-2 4.6804e+3 1.2371e+1 7.9503e+1 # -Range: 0-200 UAs UAs + 2 H+ + 1.5 O2 = H2AsO3- + U+3 log_k 149.0053 - -delta_H -951.394 kJ/mol # Calculated enthalpy of reaction UAs -# Enthalpy of formation: -234.3 kJ/mol + -delta_H -951.394 kJ/mol # Calculated enthalpy of reaction UAs +# Enthalpy of formation: -234.3 kJ/mol -analytic -5.0217e+1 -4.2992e-2 4.848e+4 1.9964e+1 7.565e+2 # -Range: 0-300 UAs2 UAs2 + 2.25 O2 + 1.5 H2O + H+ = U+3 + 2 H2AsO3- log_k 189.1058 - -delta_H -1210.63 kJ/mol # Calculated enthalpy of reaction UAs2 -# Enthalpy of formation: -252 kJ/mol + -delta_H -1210.63 kJ/mol # Calculated enthalpy of reaction UAs2 +# Enthalpy of formation: -252 kJ/mol -analytic -8.7361e+1 -7.5252e-2 6.1445e+4 3.7485e+1 9.5881e+2 # -Range: 0-300 UBr2Cl UBr2Cl = Cl- + U+3 + 2 Br- log_k 17.7796 - -delta_H -148.586 kJ/mol # Calculated enthalpy of reaction UBr2Cl -# Enthalpy of formation: -750.6 kJ/mol + -delta_H -148.586 kJ/mol # Calculated enthalpy of reaction UBr2Cl +# Enthalpy of formation: -750.6 kJ/mol -analytic 3.0364e+0 -3.2187e-2 5.2314e+3 2.7418e+0 8.8836e+1 # -Range: 0-200 UBr2Cl2 UBr2Cl2 = U+4 + 2 Br- + 2 Cl- log_k 26.2185 - -delta_H -260.466 kJ/mol # Calculated enthalpy of reaction UBr2Cl2 -# Enthalpy of formation: -907.9 kJ/mol + -delta_H -260.466 kJ/mol # Calculated enthalpy of reaction UBr2Cl2 +# Enthalpy of formation: -907.9 kJ/mol -analytic 3.8089e+0 -3.8781e-2 1.0125e+4 0e+0 0e+0 # -Range: 0-200 UBr3 UBr3 = U+3 + 3 Br- log_k 20.2249 - -delta_H -154.91 kJ/mol # Calculated enthalpy of reaction UBr3 -# Enthalpy of formation: -698.7 kJ/mol + -delta_H -154.91 kJ/mol # Calculated enthalpy of reaction UBr3 +# Enthalpy of formation: -698.7 kJ/mol -analytic -2.4366e+2 -9.8651e-2 1.2538e+4 1.0151e+2 1.9572e+2 # -Range: 0-300 UBr3Cl UBr3Cl = Cl- + U+4 + 3 Br- log_k 29.1178 - -delta_H -270.49 kJ/mol # Calculated enthalpy of reaction UBr3Cl -# Enthalpy of formation: -852.3 kJ/mol + -delta_H -270.49 kJ/mol # Calculated enthalpy of reaction UBr3Cl +# Enthalpy of formation: -852.3 kJ/mol -analytic 1.1204e+1 -3.7109e-2 1.0473e+4 -2.4905e+0 1.7784e+2 # -Range: 0-200 UBr4 UBr4 = U+4 + 4 Br- log_k 31.2904 - -delta_H -275.113 kJ/mol # Calculated enthalpy of reaction UBr4 -# Enthalpy of formation: -802.1 kJ/mol + -delta_H -275.113 kJ/mol # Calculated enthalpy of reaction UBr4 +# Enthalpy of formation: -802.1 kJ/mol -analytic -3.38e+2 -1.294e-1 2.0674e+4 1.3678e+2 3.227e+2 # -Range: 0-300 UBr5 UBr5 + 2 H2O = UO2+ + 4 H+ + 5 Br- log_k 41.6312 - -delta_H -250.567 kJ/mol # Calculated enthalpy of reaction UBr5 -# Enthalpy of formation: -810.4 kJ/mol + -delta_H -250.567 kJ/mol # Calculated enthalpy of reaction UBr5 +# Enthalpy of formation: -810.4 kJ/mol -analytic -3.2773e+2 -1.4356e-1 1.8709e+4 1.4117e+2 2.9204e+2 # -Range: 0-300 UBrCl2 UBrCl2 = Br- + U+3 + 2 Cl- log_k 14.5048 - -delta_H -132.663 kJ/mol # Calculated enthalpy of reaction UBrCl2 -# Enthalpy of formation: -812.1 kJ/mol + -delta_H -132.663 kJ/mol # Calculated enthalpy of reaction UBrCl2 +# Enthalpy of formation: -812.1 kJ/mol -analytic -5.3713e+0 -3.4256e-2 4.6251e+3 5.8875e+0 7.8542e+1 # -Range: 0-200 UBrCl3 UBrCl3 = Br- + U+4 + 3 Cl- log_k 23.5258 - -delta_H -246.642 kJ/mol # Calculated enthalpy of reaction UBrCl3 -# Enthalpy of formation: -967.3 kJ/mol + -delta_H -246.642 kJ/mol # Calculated enthalpy of reaction UBrCl3 +# Enthalpy of formation: -967.3 kJ/mol -analytic -5.6867e+0 -4.1166e-2 9.6664e+3 3.6579e+0 1.6415e+2 # -Range: 0-200 UC UC + 2 H+ + 1.75 O2 = 0.5 H2O + HCO3- + U+3 log_k 194.8241 - -delta_H -1202.82 kJ/mol # Calculated enthalpy of reaction UC -# Enthalpy of formation: -97.9 kJ/mol + -delta_H -1202.82 kJ/mol # Calculated enthalpy of reaction UC +# Enthalpy of formation: -97.9 kJ/mol -analytic -4.6329e+1 -4.46e-2 6.1417e+4 1.9566e+1 9.5836e+2 # -Range: 0-300 UC1.94(alpha) UC1.94 + 2.69 O2 + 1.06 H+ + 0.44 H2O = U+3 + 1.94 HCO3- log_k 257.1619 - -delta_H -1583.84 kJ/mol # Calculated enthalpy of reaction UC1.94(alpha) -# Enthalpy of formation: -85.324 kJ/mol + -delta_H -1583.84 kJ/mol # Calculated enthalpy of reaction UC1.94(alpha) +# Enthalpy of formation: -85.324 kJ/mol -analytic -5.8194e+2 -1.461e-1 1.0917e+5 2.1638e+2 -1.6852e+6 # -Range: 0-300 UCl2F2 UCl2F2 = U+4 + 2 Cl- + 2 F- log_k -3.5085 - -delta_H -130.055 kJ/mol # Calculated enthalpy of reaction UCl2F2 -# Enthalpy of formation: -1466 kJ/mol + -delta_H -130.055 kJ/mol # Calculated enthalpy of reaction UCl2F2 +# Enthalpy of formation: -1466 kJ/mol -analytic -3.9662e+2 -1.3879e-1 1.471e+4 1.5562e+2 2.2965e+2 # -Range: 0-300 UCl2I2 UCl2I2 = U+4 + 2 Cl- + 2 I- log_k 30.2962 - -delta_H -270.364 kJ/mol # Calculated enthalpy of reaction UCl2I2 -# Enthalpy of formation: -768.8 kJ/mol + -delta_H -270.364 kJ/mol # Calculated enthalpy of reaction UCl2I2 +# Enthalpy of formation: -768.8 kJ/mol -analytic -1.2922e+1 -4.3178e-2 1.1219e+4 7.4562e+0 1.9052e+2 # -Range: 0-200 UCl3 UCl3 = U+3 + 3 Cl- log_k 13.0062 - -delta_H -126.639 kJ/mol # Calculated enthalpy of reaction UCl3 -# Enthalpy of formation: -863.7 kJ/mol + -delta_H -126.639 kJ/mol # Calculated enthalpy of reaction UCl3 +# Enthalpy of formation: -863.7 kJ/mol -analytic -2.6388e+2 -1.0241e-1 1.1629e+4 1.0846e+2 1.8155e+2 # -Range: 0-300 UCl3F UCl3F = F- + U+4 + 3 Cl- log_k 10.32 - -delta_H -184.787 kJ/mol # Calculated enthalpy of reaction UCl3F -# Enthalpy of formation: -1243 kJ/mol + -delta_H -184.787 kJ/mol # Calculated enthalpy of reaction UCl3F +# Enthalpy of formation: -1243 kJ/mol -analytic -3.7971e+2 -1.3681e-1 1.7127e+4 1.5086e+2 2.6736e+2 # -Range: 0-300 UCl3I UCl3I = I- + U+4 + 3 Cl- log_k 25.5388 - -delta_H -251.041 kJ/mol # Calculated enthalpy of reaction UCl3I -# Enthalpy of formation: -898.3 kJ/mol + -delta_H -251.041 kJ/mol # Calculated enthalpy of reaction UCl3I +# Enthalpy of formation: -898.3 kJ/mol -analytic -1.3362e+1 -4.3214e-2 1.0167e+4 7.1426e+0 1.7265e+2 # -Range: 0-200 UCl4 UCl4 = U+4 + 4 Cl- log_k 21.9769 - -delta_H -240.719 kJ/mol # Calculated enthalpy of reaction UCl4 -# Enthalpy of formation: -1018.8 kJ/mol + -delta_H -240.719 kJ/mol # Calculated enthalpy of reaction UCl4 +# Enthalpy of formation: -1018.8 kJ/mol -analytic -3.6881e+2 -1.3618e-1 1.9685e+4 1.4763e+2 3.0727e+2 # -Range: 0-300 UCl5 UCl5 + 2 H2O = UO2+ + 4 H+ + 5 Cl- log_k 37.3147 - -delta_H -249.849 kJ/mol # Calculated enthalpy of reaction UCl5 -# Enthalpy of formation: -1039 kJ/mol + -delta_H -249.849 kJ/mol # Calculated enthalpy of reaction UCl5 +# Enthalpy of formation: -1039 kJ/mol -analytic -3.6392e+2 -1.5133e-1 1.9617e+4 1.5376e+2 3.0622e+2 # -Range: 0-300 UCl6 UCl6 + 2 H2O = UO2+2 + 4 H+ + 6 Cl- log_k 57.5888 - -delta_H -383.301 kJ/mol # Calculated enthalpy of reaction UCl6 -# Enthalpy of formation: -1066.5 kJ/mol + -delta_H -383.301 kJ/mol # Calculated enthalpy of reaction UCl6 +# Enthalpy of formation: -1066.5 kJ/mol -analytic -4.5589e+2 -1.9203e-1 2.8029e+4 1.9262e+2 4.375e+2 # -Range: 0-300 UClF3 UClF3 = Cl- + U+4 + 3 F- log_k -17.5122 - -delta_H -74.3225 kJ/mol # Calculated enthalpy of reaction UClF3 -# Enthalpy of formation: -1690 kJ/mol + -delta_H -74.3225 kJ/mol # Calculated enthalpy of reaction UClF3 +# Enthalpy of formation: -1690 kJ/mol -analytic -4.1346e+2 -1.4077e-1 1.2237e+4 1.6036e+2 1.9107e+2 # -Range: 0-300 UClI3 UClI3 = Cl- + U+4 + 3 I- log_k 35.2367 - -delta_H -285.187 kJ/mol # Calculated enthalpy of reaction UClI3 -# Enthalpy of formation: -643.8 kJ/mol + -delta_H -285.187 kJ/mol # Calculated enthalpy of reaction UClI3 +# Enthalpy of formation: -643.8 kJ/mol -analytic -1.1799e+1 -4.3208e-2 1.2045e+4 7.8829e+0 2.0455e+2 # -Range: 0-200 UF3 UF3 = U+3 + 3 F- log_k -19.4125 - -delta_H 6.2572 kJ/mol # Calculated enthalpy of reaction UF3 -# Enthalpy of formation: -1501.4 kJ/mol + -delta_H 6.2572 kJ/mol # Calculated enthalpy of reaction UF3 +# Enthalpy of formation: -1501.4 kJ/mol -analytic -3.153e+2 -1.0945e-1 6.1335e+3 1.2443e+2 9.5799e+1 # -Range: 0-300 UF4 UF4 = U+4 + 4 F- log_k -29.2004 - -delta_H -18.3904 kJ/mol # Calculated enthalpy of reaction UF4 -# Enthalpy of formation: -1914.2 kJ/mol + -delta_H -18.3904 kJ/mol # Calculated enthalpy of reaction UF4 +# Enthalpy of formation: -1914.2 kJ/mol -analytic -4.2411e+2 -1.4147e-1 9.6621e+3 1.6352e+2 1.5089e+2 # -Range: 0-300 UF4:2.5H2O UF4:2.5H2O = U+4 + 2.5 H2O + 4 F- log_k -33.3685 - -delta_H 24.2888 kJ/mol # Calculated enthalpy of reaction UF4:2.5H2O -# Enthalpy of formation: -2671.47 kJ/mol + -delta_H 24.2888 kJ/mol # Calculated enthalpy of reaction UF4:2.5H2O +# Enthalpy of formation: -2671.47 kJ/mol -analytic -4.4218e+2 -1.4305e-1 8.2922e+3 1.7118e+2 1.2952e+2 # -Range: 0-300 UF5(alpha) UF5 + 2 H2O = UO2+ + 4 H+ + 5 F- log_k -12.8376 - -delta_H -54.8883 kJ/mol # Calculated enthalpy of reaction UF5(alpha) -# Enthalpy of formation: -2075.3 kJ/mol + -delta_H -54.8883 kJ/mol # Calculated enthalpy of reaction UF5(alpha) +# Enthalpy of formation: -2075.3 kJ/mol -analytic -4.5126e+2 -1.6121e-1 1.1997e+4 1.803e+2 1.8733e+2 # -Range: 0-300 UF5(beta) UF5 + 2 H2O = UO2+ + 4 H+ + 5 F- log_k -13.1718 - -delta_H -46.9883 kJ/mol # Calculated enthalpy of reaction UF5(beta) -# Enthalpy of formation: -2083.2 kJ/mol + -delta_H -46.9883 kJ/mol # Calculated enthalpy of reaction UF5(beta) +# Enthalpy of formation: -2083.2 kJ/mol -analytic -4.502e+2 -1.6121e-1 1.1584e+4 1.803e+2 1.8089e+2 # -Range: 0-300 UF6 UF6 + 2 H2O = UO2+2 + 4 H+ + 6 F- log_k 17.4292 - -delta_H -261.709 kJ/mol # Calculated enthalpy of reaction UF6 -# Enthalpy of formation: -2197.7 kJ/mol + -delta_H -261.709 kJ/mol # Calculated enthalpy of reaction UF6 +# Enthalpy of formation: -2197.7 kJ/mol -analytic -5.8427e+2 -2.1223e-1 2.5296e+4 2.344e+2 3.9489e+2 # -Range: 0-300 UH3(beta) UH3 + 3 H+ + 1.5 O2 = U+3 + 3 H2O log_k 199.7683 - -delta_H -1201.43 kJ/mol # Calculated enthalpy of reaction UH3(beta) -# Enthalpy of formation: -126.98 kJ/mol + -delta_H -1201.43 kJ/mol # Calculated enthalpy of reaction UH3(beta) +# Enthalpy of formation: -126.98 kJ/mol -analytic 5.287e+1 4.2151e-3 6.0167e+4 -2.2701e+1 1.0217e+3 # -Range: 0-200 UI3 UI3 = U+3 + 3 I- log_k 29.0157 - -delta_H -192.407 kJ/mol # Calculated enthalpy of reaction UI3 -# Enthalpy of formation: -467.4 kJ/mol + -delta_H -192.407 kJ/mol # Calculated enthalpy of reaction UI3 +# Enthalpy of formation: -467.4 kJ/mol -analytic -2.4505e+2 -9.9867e-2 1.4579e+4 1.0301e+2 2.2757e+2 # -Range: 0-300 UI4 UI4 = U+4 + 4 I- log_k 39.3102 - -delta_H -300.01 kJ/mol # Calculated enthalpy of reaction UI4 -# Enthalpy of formation: -518.8 kJ/mol + -delta_H -300.01 kJ/mol # Calculated enthalpy of reaction UI4 +# Enthalpy of formation: -518.8 kJ/mol -analytic -3.4618e+2 -1.3227e-1 2.232e+4 1.4145e+2 3.4839e+2 # -Range: 0-300 UN UN + 3 H+ = NH3 + U+3 log_k 41.713 - -delta_H -280.437 kJ/mol # Calculated enthalpy of reaction UN -# Enthalpy of formation: -290 kJ/mol + -delta_H -280.437 kJ/mol # Calculated enthalpy of reaction UN +# Enthalpy of formation: -290 kJ/mol -analytic -1.6393e+2 -1.1679e-3 2.8845e+3 6.5637e+1 3.0122e+6 # -Range: 0-300 UN1.59(alpha) UN1.59 + 1.885 H2O + H+ + 0.0575 O2 = UO2+ + 1.59 NH3 log_k 38.393 - -delta_H -235.75 kJ/mol # Calculated enthalpy of reaction UN1.59(alpha) -# Enthalpy of formation: -379.2 kJ/mol + -delta_H -235.75 kJ/mol # Calculated enthalpy of reaction UN1.59(alpha) +# Enthalpy of formation: -379.2 kJ/mol -analytic 1.8304e+1 1.1109e-2 1.2064e+4 -9.5741e+0 2.0485e+2 # -Range: 0-200 UN1.73(alpha) UN1.73 + 2.095 H2O + H+ = 0.0475 O2 + UO2+ + 1.73 NH3 log_k 27.2932 - -delta_H -169.085 kJ/mol # Calculated enthalpy of reaction UN1.73(alpha) -# Enthalpy of formation: -398.5 kJ/mol + -delta_H -169.085 kJ/mol # Calculated enthalpy of reaction UN1.73(alpha) +# Enthalpy of formation: -398.5 kJ/mol -analytic 1.0012e+1 1.0398e-2 8.9348e+3 -6.3817e+0 1.5172e+2 # -Range: 0-200 UO2(AsO3)2 UO2(AsO3)2 + 2 H2O = UO2+2 + 2 H2AsO4- log_k 6.9377 - -delta_H -109.843 kJ/mol # Calculated enthalpy of reaction UO2(AsO3)2 -# Enthalpy of formation: -2156.6 kJ/mol + -delta_H -109.843 kJ/mol # Calculated enthalpy of reaction UO2(AsO3)2 +# Enthalpy of formation: -2156.6 kJ/mol -analytic -1.605e+2 -6.6472e-2 8.2129e+3 6.4533e+1 1.282e+2 # -Range: 0-300 UO2(IO3)2 UO2(IO3)2 = UO2+2 + 2 IO3- log_k -7.2871 - -delta_H -0.3862 kJ/mol # Calculated enthalpy of reaction UO2(IO3)2 -# Enthalpy of formation: -1461.28 kJ/mol + -delta_H -0.3862 kJ/mol # Calculated enthalpy of reaction UO2(IO3)2 +# Enthalpy of formation: -1461.28 kJ/mol -analytic -2.7047e+1 -1.4267e-2 -1.5055e+1 9.7226e+0 -2.464e-1 # -Range: 0-200 UO2(NO3)2 UO2(NO3)2 = UO2+2 + 2 NO3- log_k 11.9598 - -delta_H -81.6219 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2 -# Enthalpy of formation: -1351 kJ/mol + -delta_H -81.6219 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2 +# Enthalpy of formation: -1351 kJ/mol -analytic -1.2216e+1 -1.1261e-2 3.9895e+3 5.7166e+0 6.7751e+1 # -Range: 0-200 UO2(NO3)2:2H2O UO2(NO3)2:2H2O = UO2+2 + 2 H2O + 2 NO3- log_k 4.9446 - -delta_H -25.5995 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:2H2O -# Enthalpy of formation: -1978.7 kJ/mol + -delta_H -25.5995 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:2H2O +# Enthalpy of formation: -1978.7 kJ/mol -analytic -1.3989e+2 -5.213e-2 4.3758e+3 5.8868e+1 6.8322e+1 # -Range: 0-300 UO2(NO3)2:3H2O UO2(NO3)2:3H2O = UO2+2 + 2 NO3- + 3 H2O log_k 3.7161 - -delta_H -9.73686 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:3H2O -# Enthalpy of formation: -2280.4 kJ/mol + -delta_H -9.73686 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:3H2O +# Enthalpy of formation: -2280.4 kJ/mol -analytic -1.5037e+2 -5.2234e-2 4.0783e+3 6.3024e+1 6.3682e+1 # -Range: 0-300 UO2(NO3)2:6H2O UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 H2O log_k 2.3189 - -delta_H 19.8482 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:6H2O -# Enthalpy of formation: -3167.5 kJ/mol + -delta_H 19.8482 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:6H2O +# Enthalpy of formation: -3167.5 kJ/mol -analytic -1.4019e+2 -4.3682e-2 2.7842e+3 5.907e+1 4.3486e+1 # -Range: 0-300 UO2(NO3)2:H2O UO2(NO3)2:H2O = H2O + UO2+2 + 2 NO3- log_k 8.5103 - -delta_H -54.4602 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:H2O -# Enthalpy of formation: -1664 kJ/mol + -delta_H -54.4602 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:H2O +# Enthalpy of formation: -1664 kJ/mol -analytic -3.7575e+1 -1.1342e-2 3.7548e+3 1.4899e+1 6.3776e+1 # -Range: 0-200 UO2(OH)2(beta) UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O log_k 4.9457 - -delta_H -56.8767 kJ/mol # Calculated enthalpy of reaction UO2(OH)2(beta) -# Enthalpy of formation: -1533.8 kJ/mol + -delta_H -56.8767 kJ/mol # Calculated enthalpy of reaction UO2(OH)2(beta) +# Enthalpy of formation: -1533.8 kJ/mol -analytic -1.7478e+1 -1.6806e-3 3.4226e+3 4.626e+0 5.3412e+1 # -Range: 0-300 UO2(PO3)2 UO2(PO3)2 + 2 H2O = UO2+2 + 2 H+ + 2 HPO4-2 log_k -16.2805 - -delta_H -58.4873 kJ/mol # Calculated enthalpy of reaction UO2(PO3)2 -# Enthalpy of formation: -2973 kJ/mol + -delta_H -58.4873 kJ/mol # Calculated enthalpy of reaction UO2(PO3)2 +# Enthalpy of formation: -2973 kJ/mol -analytic -3.2995e+2 -1.3747e-1 8.0652e+3 1.3237e+2 1.2595e+2 # -Range: 0-300 UO2(am) UO2 + 4 H+ = U+4 + 2 H2O log_k 0.1091 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(am) +# Enthalpy of formation: 0 kcal/mol UO2.25 UO2.25 + 2.5 H+ = 0.5 U+4 + 0.5 UO2+ + 1.25 H2O log_k -4.8193 - -delta_H -37.1614 kJ/mol # Calculated enthalpy of reaction UO2.25 -# Enthalpy of formation: -1128.3 kJ/mol + -delta_H -37.1614 kJ/mol # Calculated enthalpy of reaction UO2.25 +# Enthalpy of formation: -1128.3 kJ/mol -analytic -1.9073e+2 -4.1793e-2 7.3391e+3 7.0213e+1 1.1457e+2 # -Range: 0-300 UO2.25(beta) UO2.25 + 2.5 H+ = 0.5 U+4 + 0.5 UO2+ + 1.25 H2O log_k -4.7593 - -delta_H -38.0614 kJ/mol # Calculated enthalpy of reaction UO2.25(beta) -# Enthalpy of formation: -1127.4 kJ/mol + -delta_H -38.0614 kJ/mol # Calculated enthalpy of reaction UO2.25(beta) +# Enthalpy of formation: -1127.4 kJ/mol -analytic -3.6654e+1 -2.4013e-3 2.9632e+3 9.1625e+0 4.6249e+1 # -Range: 0-300 @@ -17094,8 +17094,8 @@ UO2.3333(beta) # UO2.3333 +8.0000 H+ = + 0.3333 O2 + 2.0000 U++++ + 4.0000 H2O (UO2.3333)2 + 8 H+ = 0.3333 O2 + 2 U+4 + 4 H2O log_k -27.7177 - -delta_H -1187.8 kJ/mol # Calculated enthalpy of reaction UO2.3333(beta) -# Enthalpy of formation: -1142 kJ/mol + -delta_H -1187.8 kJ/mol # Calculated enthalpy of reaction UO2.3333(beta) +# Enthalpy of formation: -1142 kJ/mol -analytic -7.479e+0 -6.8382e-4 -2.7277e+3 -7.2107e+0 6.1873e+5 # -Range: 0-300 @@ -17103,1055 +17103,1055 @@ UO2.6667 # UO2.6667 +8.0000 H+ = + 0.6667 O2 + 2.0000 U++++ + 4.0000 H2O (UO2.6667)2 + 8 H+ = 0.6667 O2 + 2 U+4 + 4 H2O log_k -43.6051 - -delta_H -1142.24 kJ/mol # Calculated enthalpy of reaction UO2.6667 -# Enthalpy of formation: -1191.6 kJ/mol + -delta_H -1142.24 kJ/mol # Calculated enthalpy of reaction UO2.6667 +# Enthalpy of formation: -1191.6 kJ/mol -analytic 1.2095e+2 2.0118e-2 -1.4968e+4 -5.3552e+1 1.0813e+6 # -Range: 0-300 UO2Br2 UO2Br2 = UO2+2 + 2 Br- log_k 16.5103 - -delta_H -124.607 kJ/mol # Calculated enthalpy of reaction UO2Br2 -# Enthalpy of formation: -1137.4 kJ/mol + -delta_H -124.607 kJ/mol # Calculated enthalpy of reaction UO2Br2 +# Enthalpy of formation: -1137.4 kJ/mol -analytic -1.4876e+2 -6.2715e-2 9.02e+3 6.2108e+1 1.4079e+2 # -Range: 0-300 UO2Br2:3H2O UO2Br2:3H2O = UO2+2 + 2 Br- + 3 H2O log_k 9.4113 - -delta_H -61.5217 kJ/mol # Calculated enthalpy of reaction UO2Br2:3H2O -# Enthalpy of formation: -2058 kJ/mol + -delta_H -61.5217 kJ/mol # Calculated enthalpy of reaction UO2Br2:3H2O +# Enthalpy of formation: -2058 kJ/mol -analytic -6.8507e+1 -1.6834e-2 5.1409e+3 2.6546e+1 8.7324e+1 # -Range: 0-200 UO2Br2:H2O UO2Br2:H2O = H2O + UO2+2 + 2 Br- log_k 12.1233 - -delta_H -91.945 kJ/mol # Calculated enthalpy of reaction UO2Br2:H2O -# Enthalpy of formation: -1455.9 kJ/mol + -delta_H -91.945 kJ/mol # Calculated enthalpy of reaction UO2Br2:H2O +# Enthalpy of formation: -1455.9 kJ/mol -analytic -1.7519e+1 -1.6603e-2 4.3544e+3 8.0748e+0 7.395e+1 # -Range: 0-200 UO2BrOH:2H2O UO2BrOH:2H2O + H+ = Br- + UO2+2 + 3 H2O log_k 4.2026 - -delta_H -39.8183 kJ/mol # Calculated enthalpy of reaction UO2BrOH:2H2O -# Enthalpy of formation: -1958.2 kJ/mol + -delta_H -39.8183 kJ/mol # Calculated enthalpy of reaction UO2BrOH:2H2O +# Enthalpy of formation: -1958.2 kJ/mol -analytic -8.3411e+1 -1.0024e-2 5.0411e+3 2.9781e+1 8.5633e+1 # -Range: 0-200 UO2CO3 UO2CO3 + H+ = HCO3- + UO2+2 log_k -4.1267 - -delta_H -19.2872 kJ/mol # Calculated enthalpy of reaction UO2CO3 -# Enthalpy of formation: -1689.65 kJ/mol + -delta_H -19.2872 kJ/mol # Calculated enthalpy of reaction UO2CO3 +# Enthalpy of formation: -1689.65 kJ/mol -analytic -4.4869e+1 -1.1541e-2 1.9475e+3 1.5215e+1 3.3086e+1 # -Range: 0-200 UO2Cl UO2Cl = Cl- + UO2+ log_k -0.5154 - -delta_H -21.1067 kJ/mol # Calculated enthalpy of reaction UO2Cl -# Enthalpy of formation: -1171.1 kJ/mol + -delta_H -21.1067 kJ/mol # Calculated enthalpy of reaction UO2Cl +# Enthalpy of formation: -1171.1 kJ/mol -analytic -7.3291e+1 -2.594e-2 2.5753e+3 2.9038e+1 4.0207e+1 # -Range: 0-300 UO2Cl2 UO2Cl2 = UO2+2 + 2 Cl- log_k 12.1394 - -delta_H -109.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2 -# Enthalpy of formation: -1243.6 kJ/mol + -delta_H -109.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2 +# Enthalpy of formation: -1243.6 kJ/mol -analytic -1.6569e+2 -6.6249e-2 8.692e+3 6.8055e+1 1.3568e+2 # -Range: 0-300 UO2Cl2:3H2O UO2Cl2:3H2O = UO2+2 + 2 Cl- + 3 H2O log_k 5.6163 - -delta_H -45.8743 kJ/mol # Calculated enthalpy of reaction UO2Cl2:3H2O -# Enthalpy of formation: -2164.8 kJ/mol + -delta_H -45.8743 kJ/mol # Calculated enthalpy of reaction UO2Cl2:3H2O +# Enthalpy of formation: -2164.8 kJ/mol -analytic -8.4932e+1 -2.0867e-2 4.7594e+3 3.2654e+1 8.085e+1 # -Range: 0-200 UO2Cl2:H2O UO2Cl2:H2O = H2O + UO2+2 + 2 Cl- log_k 8.288 - -delta_H -79.1977 kJ/mol # Calculated enthalpy of reaction UO2Cl2:H2O -# Enthalpy of formation: -1559.8 kJ/mol + -delta_H -79.1977 kJ/mol # Calculated enthalpy of reaction UO2Cl2:H2O +# Enthalpy of formation: -1559.8 kJ/mol -analytic -3.4458e+1 -2.063e-2 4.1231e+3 1.417e+1 7.0029e+1 # -Range: 0-200 UO2ClOH:2H2O UO2ClOH:2H2O + H+ = Cl- + UO2+2 + 3 H2O log_k 2.3064 - -delta_H -33.1947 kJ/mol # Calculated enthalpy of reaction UO2ClOH:2H2O -# Enthalpy of formation: -2010.4 kJ/mol + -delta_H -33.1947 kJ/mol # Calculated enthalpy of reaction UO2ClOH:2H2O +# Enthalpy of formation: -2010.4 kJ/mol -analytic -9.1834e+1 -1.2041e-2 4.9131e+3 3.2835e+1 8.3462e+1 # -Range: 0-200 UO2F2 UO2F2 = UO2+2 + 2 F- log_k -7.2302 - -delta_H -36.1952 kJ/mol # Calculated enthalpy of reaction UO2F2 -# Enthalpy of formation: -1653.5 kJ/mol + -delta_H -36.1952 kJ/mol # Calculated enthalpy of reaction UO2F2 +# Enthalpy of formation: -1653.5 kJ/mol -analytic -2.0303e+2 -7.1028e-2 5.9356e+3 7.9627e+1 9.2679e+1 # -Range: 0-300 UO2F2:3H2O UO2F2:3H2O = UO2+2 + 2 F- + 3 H2O log_k -7.3692 - -delta_H -12.8202 kJ/mol # Calculated enthalpy of reaction UO2F2:3H2O -# Enthalpy of formation: -2534.39 kJ/mol + -delta_H -12.8202 kJ/mol # Calculated enthalpy of reaction UO2F2:3H2O +# Enthalpy of formation: -2534.39 kJ/mol -analytic -1.0286e+2 -2.1223e-2 3.4855e+3 3.642e+1 5.9224e+1 # -Range: 0-200 UO2FOH UO2FOH + H+ = F- + H2O + UO2+2 log_k -1.8426 - -delta_H -41.7099 kJ/mol # Calculated enthalpy of reaction UO2FOH -# Enthalpy of formation: -1598.48 kJ/mol + -delta_H -41.7099 kJ/mol # Calculated enthalpy of reaction UO2FOH +# Enthalpy of formation: -1598.48 kJ/mol -analytic -4.9229e+1 -1.1984e-2 3.2086e+3 1.6244e+1 5.4503e+1 # -Range: 0-200 UO2FOH:2H2O UO2FOH:2H2O + H+ = F- + UO2+2 + 3 H2O log_k -2.6606 - -delta_H -21.8536 kJ/mol # Calculated enthalpy of reaction UO2FOH:2H2O -# Enthalpy of formation: -2190.01 kJ/mol + -delta_H -21.8536 kJ/mol # Calculated enthalpy of reaction UO2FOH:2H2O +# Enthalpy of formation: -2190.01 kJ/mol -analytic -1.0011e+2 -1.2203e-2 4.5446e+3 3.469e+1 7.7208e+1 # -Range: 0-200 UO2FOH:H2O UO2FOH:H2O + H+ = F- + UO2+2 + 2 H2O log_k -2.2838 - -delta_H -31.5243 kJ/mol # Calculated enthalpy of reaction UO2FOH:H2O -# Enthalpy of formation: -1894.5 kJ/mol + -delta_H -31.5243 kJ/mol # Calculated enthalpy of reaction UO2FOH:H2O +# Enthalpy of formation: -1894.5 kJ/mol -analytic -7.4628e+1 -1.2086e-2 3.8625e+3 2.5456e+1 6.5615e+1 # -Range: 0-200 UO2HPO4 UO2HPO4 = HPO4-2 + UO2+2 log_k -12.6782 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4 +# Enthalpy of formation: 0 kcal/mol UO2HPO4:4H2O UO2HPO4:4H2O = HPO4-2 + UO2+2 + 4 H2O log_k -13.0231 - -delta_H 15.5327 kJ/mol # Calculated enthalpy of reaction UO2HPO4:4H2O -# Enthalpy of formation: -3469.97 kJ/mol + -delta_H 15.5327 kJ/mol # Calculated enthalpy of reaction UO2HPO4:4H2O +# Enthalpy of formation: -3469.97 kJ/mol -analytic -1.1784e+2 -1.9418e-2 2.7547e+3 4.0963e+1 4.6818e+1 # -Range: 0-200 UO2SO3 UO2SO3 = SO3-2 + UO2+2 log_k -15.9812 - -delta_H 6.4504 kJ/mol # Calculated enthalpy of reaction UO2SO3 -# Enthalpy of formation: -1661 kJ/mol + -delta_H 6.4504 kJ/mol # Calculated enthalpy of reaction UO2SO3 +# Enthalpy of formation: -1661 kJ/mol -analytic 2.5751e+1 -1.3871e-2 -3.0305e+3 -1.109e+1 -5.147e+1 # -Range: 0-200 UO2SO4 UO2SO4 = SO4-2 + UO2+2 log_k 1.9681 - -delta_H -83.4616 kJ/mol # Calculated enthalpy of reaction UO2SO4 -# Enthalpy of formation: -1845.14 kJ/mol + -delta_H -83.4616 kJ/mol # Calculated enthalpy of reaction UO2SO4 +# Enthalpy of formation: -1845.14 kJ/mol -analytic -1.5677e+2 -6.531e-2 6.7411e+3 6.2867e+1 1.0523e+2 # -Range: 0-300 UO2SO4:2.5H2O UO2SO4:2.5H2O = SO4-2 + UO2+2 + 2.5 H2O log_k -1.4912 - -delta_H -36.1984 kJ/mol # Calculated enthalpy of reaction UO2SO4:2.5H2O -# Enthalpy of formation: -2607 kJ/mol + -delta_H -36.1984 kJ/mol # Calculated enthalpy of reaction UO2SO4:2.5H2O +# Enthalpy of formation: -2607 kJ/mol -analytic -4.8908e+1 -1.3445e-2 2.8658e+3 1.6894e+1 4.8683e+1 # -Range: 0-200 UO2SO4:3.5H2O UO2SO4:3.5H2O = SO4-2 + UO2+2 + 3.5 H2O log_k -1.4805 - -delta_H -27.4367 kJ/mol # Calculated enthalpy of reaction UO2SO4:3.5H2O -# Enthalpy of formation: -2901.6 kJ/mol + -delta_H -27.4367 kJ/mol # Calculated enthalpy of reaction UO2SO4:3.5H2O +# Enthalpy of formation: -2901.6 kJ/mol -analytic -7.418e+1 -1.3565e-2 3.5963e+3 2.6136e+1 6.1096e+1 # -Range: 0-200 UO2SO4:3H2O UO2SO4:3H2O = SO4-2 + UO2+2 + 3 H2O log_k -1.4028 - -delta_H -34.6176 kJ/mol # Calculated enthalpy of reaction UO2SO4:3H2O -# Enthalpy of formation: -2751.5 kJ/mol + -delta_H -34.6176 kJ/mol # Calculated enthalpy of reaction UO2SO4:3H2O +# Enthalpy of formation: -2751.5 kJ/mol -analytic -5.0134e+1 -1.0321e-2 3.0505e+3 1.6799e+1 5.1818e+1 # -Range: 0-200 UO2SO4:H2O UO2SO4:H2O = H2O + SO4-2 + UO2+2 log_k -6.0233 - -delta_H -39.1783 kJ/mol # Calculated enthalpy of reaction UO2SO4:H2O -# Enthalpy of formation: -519.9 kcal/mol + -delta_H -39.1783 kJ/mol # Calculated enthalpy of reaction UO2SO4:H2O +# Enthalpy of formation: -519.9 kcal/mol -analytic -1.8879e+2 -6.9827e-2 5.5636e+3 7.4717e+1 8.687e+1 # -Range: 0-300 UO3(alpha) UO3 + 2 H+ = H2O + UO2+2 log_k 8.6391 - -delta_H -87.3383 kJ/mol # Calculated enthalpy of reaction UO3(alpha) -# Enthalpy of formation: -1217.5 kJ/mol + -delta_H -87.3383 kJ/mol # Calculated enthalpy of reaction UO3(alpha) +# Enthalpy of formation: -1217.5 kJ/mol -analytic -1.4099e+1 -1.9063e-3 4.7742e+3 2.9478e+0 7.4501e+1 # -Range: 0-300 UO3(beta) UO3 + 2 H+ = H2O + UO2+2 log_k 8.3095 - -delta_H -84.5383 kJ/mol # Calculated enthalpy of reaction UO3(beta) -# Enthalpy of formation: -1220.3 kJ/mol + -delta_H -84.5383 kJ/mol # Calculated enthalpy of reaction UO3(beta) +# Enthalpy of formation: -1220.3 kJ/mol -analytic -1.2298e+1 -1.78e-3 4.5621e+3 2.3593e+0 7.1191e+1 # -Range: 0-300 UO3(gamma) UO3 + 2 H+ = H2O + UO2+2 log_k 7.7073 - -delta_H -81.0383 kJ/mol # Calculated enthalpy of reaction UO3(gamma) -# Enthalpy of formation: -1223.8 kJ/mol + -delta_H -81.0383 kJ/mol # Calculated enthalpy of reaction UO3(gamma) +# Enthalpy of formation: -1223.8 kJ/mol -analytic -1.1573e+1 -2.356e-3 4.3124e+3 2.2305e+0 6.7294e+1 # -Range: 0-300 UO3:.9H2O(alpha) UO3:.9H2O + 2 H+ = UO2+2 + 1.9 H2O log_k 5.0167 - -delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction UO3:.9H2O(alpha) -# Enthalpy of formation: -1506.3 kJ/mol + -delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction UO3:.9H2O(alpha) +# Enthalpy of formation: -1506.3 kJ/mol -analytic -6.9286e+1 -3.0624e-3 5.5984e+3 2.2809e+1 9.5092e+1 # -Range: 0-200 UO3:2H2O UO3:2H2O + 2 H+ = UO2+2 + 3 H2O log_k 4.8333 - -delta_H -50.415 kJ/mol # Calculated enthalpy of reaction UO3:2H2O -# Enthalpy of formation: -1826.1 kJ/mol + -delta_H -50.415 kJ/mol # Calculated enthalpy of reaction UO3:2H2O +# Enthalpy of formation: -1826.1 kJ/mol -analytic -5.953e+1 -9.8107e-3 4.4975e+3 2.1098e+1 7.0196e+1 # -Range: 0-300 UOBr2 UOBr2 + 2 H+ = H2O + U+4 + 2 Br- log_k 7.9722 - -delta_H -146.445 kJ/mol # Calculated enthalpy of reaction UOBr2 -# Enthalpy of formation: -973.6 kJ/mol + -delta_H -146.445 kJ/mol # Calculated enthalpy of reaction UOBr2 +# Enthalpy of formation: -973.6 kJ/mol -analytic -2.0747e+2 -7.05e-2 1.1746e+4 7.9629e+1 1.8334e+2 # -Range: 0-300 UOBr3 UOBr3 + H2O = UO2+ + 2 H+ + 3 Br- log_k 23.5651 - -delta_H -149.799 kJ/mol # Calculated enthalpy of reaction UOBr3 -# Enthalpy of formation: -954 kJ/mol + -delta_H -149.799 kJ/mol # Calculated enthalpy of reaction UOBr3 +# Enthalpy of formation: -954 kJ/mol -analytic -2.0001e+2 -8.4632e-2 1.1381e+4 8.5102e+1 1.7765e+2 # -Range: 0-300 UOCl UOCl + 2 H+ = Cl- + H2O + U+3 log_k 10.3872 - -delta_H -108.118 kJ/mol # Calculated enthalpy of reaction UOCl -# Enthalpy of formation: -833.9 kJ/mol + -delta_H -108.118 kJ/mol # Calculated enthalpy of reaction UOCl +# Enthalpy of formation: -833.9 kJ/mol -analytic -1.1989e+2 -4.0791e-2 8.0834e+3 4.66e+1 1.2617e+2 # -Range: 0-300 UOCl2 UOCl2 + 2 H+ = H2O + U+4 + 2 Cl- log_k 5.4559 - -delta_H -141.898 kJ/mol # Calculated enthalpy of reaction UOCl2 -# Enthalpy of formation: -1069.3 kJ/mol + -delta_H -141.898 kJ/mol # Calculated enthalpy of reaction UOCl2 +# Enthalpy of formation: -1069.3 kJ/mol -analytic -2.2096e+2 -7.3329e-2 1.1858e+4 8.425e+1 1.8509e+2 # -Range: 0-300 UOCl3 UOCl3 + H2O = UO2+ + 2 H+ + 3 Cl- log_k 12.637 - -delta_H -100.528 kJ/mol # Calculated enthalpy of reaction UOCl3 -# Enthalpy of formation: -1140 kJ/mol + -delta_H -100.528 kJ/mol # Calculated enthalpy of reaction UOCl3 +# Enthalpy of formation: -1140 kJ/mol -analytic -2.1934e+2 -8.8639e-2 9.3198e+3 9.1775e+1 1.4549e+2 # -Range: 0-300 UOF2 UOF2 + 2 H+ = H2O + U+4 + 2 F- log_k -18.1473 - -delta_H -43.1335 kJ/mol # Calculated enthalpy of reaction UOF2 -# Enthalpy of formation: -1504.6 kJ/mol + -delta_H -43.1335 kJ/mol # Calculated enthalpy of reaction UOF2 +# Enthalpy of formation: -1504.6 kJ/mol -analytic -6.9471e+1 -2.6188e-2 2.5576e+3 2.0428e+1 4.3454e+1 # -Range: 0-200 UOF2:H2O UOF2:H2O + 2 H+ = U+4 + 2 F- + 2 H2O log_k -18.7019 - -delta_H -31.5719 kJ/mol # Calculated enthalpy of reaction UOF2:H2O -# Enthalpy of formation: -1802 kJ/mol + -delta_H -31.5719 kJ/mol # Calculated enthalpy of reaction UOF2:H2O +# Enthalpy of formation: -1802 kJ/mol -analytic -9.501e+1 -2.6355e-2 3.1474e+3 2.9746e+1 5.348e+1 # -Range: 0-200 UOF4 UOF4 + H2O = UO2+2 + 2 H+ + 4 F- log_k 4.5737 - -delta_H -149.952 kJ/mol # Calculated enthalpy of reaction UOF4 -# Enthalpy of formation: -1924.6 kJ/mol + -delta_H -149.952 kJ/mol # Calculated enthalpy of reaction UOF4 +# Enthalpy of formation: -1924.6 kJ/mol -analytic -5.9731e+0 -3.8581e-2 4.6903e+3 2.5464e+0 7.9649e+1 # -Range: 0-200 UOFOH UOFOH + 3 H+ = F- + U+4 + 2 H2O log_k -8.9274 - -delta_H -71.5243 kJ/mol # Calculated enthalpy of reaction UOFOH -# Enthalpy of formation: -1426.7 kJ/mol + -delta_H -71.5243 kJ/mol # Calculated enthalpy of reaction UOFOH +# Enthalpy of formation: -1426.7 kJ/mol -analytic -9.2412e+1 -1.7293e-2 5.815e+3 2.794e+1 9.8779e+1 # -Range: 0-200 UOFOH:.5H2O UOFOH:.5H2O + H+ + 0.5 O2 = F- + UO2+2 + 1.5 H2O log_k 24.5669 - -delta_H -200.938 kJ/mol # Calculated enthalpy of reaction UOFOH:.5H2O -# Enthalpy of formation: -1576.1 kJ/mol + -delta_H -200.938 kJ/mol # Calculated enthalpy of reaction UOFOH:.5H2O +# Enthalpy of formation: -1576.1 kJ/mol -analytic -1.1024e+1 -7.718e-3 1.0019e+4 1.7305e+0 1.7014e+2 # -Range: 0-200 UP UP + 2 O2 + H+ = HPO4-2 + U+3 log_k 233.4928 - -delta_H -1487.11 kJ/mol # Calculated enthalpy of reaction UP -# Enthalpy of formation: -269.8 kJ/mol + -delta_H -1487.11 kJ/mol # Calculated enthalpy of reaction UP +# Enthalpy of formation: -269.8 kJ/mol -analytic -2.1649e+2 -9.0873e-2 8.3804e+4 8.1649e+1 -5.4044e+5 # -Range: 0-300 UP2 UP2 + 3.25 O2 + 1.5 H2O = H+ + U+3 + 2 HPO4-2 log_k 360.5796 - -delta_H -2301.07 kJ/mol # Calculated enthalpy of reaction UP2 -# Enthalpy of formation: -304 kJ/mol + -delta_H -2301.07 kJ/mol # Calculated enthalpy of reaction UP2 +# Enthalpy of formation: -304 kJ/mol -analytic -2.4721e+2 -1.5005e-1 1.2243e+5 9.9521e+1 -3.9706e+5 # -Range: 0-300 UP2O7 UP2O7 + H2O = U+4 + 2 HPO4-2 log_k -32.9922 - -delta_H -37.5256 kJ/mol # Calculated enthalpy of reaction UP2O7 -# Enthalpy of formation: -2852 kJ/mol + -delta_H -37.5256 kJ/mol # Calculated enthalpy of reaction UP2O7 +# Enthalpy of formation: -2852 kJ/mol -analytic -3.591e+2 -1.3819e-1 7.6509e+3 1.3804e+2 1.1949e+2 # -Range: 0-300 UP2O7:20H2O UP2O7:20H2O = U+4 + 2 HPO4-2 + 19 H2O log_k -28.63 - -delta_H 0 # Not possible to calculate enthalpy of reaction UP2O7:20H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UP2O7:20H2O +# Enthalpy of formation: 0 kcal/mol UPO5 UPO5 + H2O = H+ + HPO4-2 + UO2+ log_k -19.5754 - -delta_H 32.6294 kJ/mol # Calculated enthalpy of reaction UPO5 -# Enthalpy of formation: -2064 kJ/mol + -delta_H 32.6294 kJ/mol # Calculated enthalpy of reaction UPO5 +# Enthalpy of formation: -2064 kJ/mol -analytic -1.5316e+2 -6.0911e-2 7.3255e+2 6.0317e+1 1.1476e+1 # -Range: 0-300 US US + 2 H+ + 0.25 O2 = 0.5 H2O + HS- + U+3 log_k 46.6547 - -delta_H -322.894 kJ/mol # Calculated enthalpy of reaction US -# Enthalpy of formation: -322.2 kJ/mol + -delta_H -322.894 kJ/mol # Calculated enthalpy of reaction US +# Enthalpy of formation: -322.2 kJ/mol -analytic -1.0845e+2 -4.0538e-2 1.8749e+4 4.2147e+1 2.9259e+2 # -Range: 0-300 US1.9 US1.9 + 1.9 H+ = 0.2 U+3 + 0.8 U+4 + 1.9 HS- log_k -2.2816 - -delta_H -91.486 kJ/mol # Calculated enthalpy of reaction US1.9 -# Enthalpy of formation: -509.9 kJ/mol + -delta_H -91.486 kJ/mol # Calculated enthalpy of reaction US1.9 +# Enthalpy of formation: -509.9 kJ/mol -analytic -2.0534e+2 -6.839e-2 8.8888e+3 7.8243e+1 1.3876e+2 # -Range: 0-300 US2 US2 + 2 H+ = U+4 + 2 HS- log_k -2.3324 - -delta_H -103.017 kJ/mol # Calculated enthalpy of reaction US2 -# Enthalpy of formation: -520.4 kJ/mol + -delta_H -103.017 kJ/mol # Calculated enthalpy of reaction US2 +# Enthalpy of formation: -520.4 kJ/mol -analytic -2.1819e+2 -7.1522e-2 9.7782e+3 8.2586e+1 1.5264e+2 # -Range: 0-300 US3 US3 + 2 H2O = H+ + UO2+2 + 3 HS- log_k -16.637 - -delta_H 43.9515 kJ/mol # Calculated enthalpy of reaction US3 -# Enthalpy of formation: -539.6 kJ/mol + -delta_H 43.9515 kJ/mol # Calculated enthalpy of reaction US3 +# Enthalpy of formation: -539.6 kJ/mol -analytic -2.3635e+2 -9.5877e-2 1.917e+3 9.7726e+1 2.9982e+1 # -Range: 0-300 USb USb + 3 H+ + 1.5 O2 = Sb(OH)3 + U+3 log_k 176.0723 - -delta_H -1106.19 kJ/mol # Calculated enthalpy of reaction USb -# Enthalpy of formation: -138.5 kJ/mol + -delta_H -1106.19 kJ/mol # Calculated enthalpy of reaction USb +# Enthalpy of formation: -138.5 kJ/mol USb2 USb2 + 3 H+ + 2.25 O2 + 1.5 H2O = U+3 + 2 Sb(OH)3 log_k 223.1358 - -delta_H -1407.02 kJ/mol # Calculated enthalpy of reaction USb2 -# Enthalpy of formation: -173.6 kJ/mol + -delta_H -1407.02 kJ/mol # Calculated enthalpy of reaction USb2 +# Enthalpy of formation: -173.6 kJ/mol Uranium-selenide 1 USe + 1.75 O2 + H+ = 0.5 H2O + SeO3-2 + U+3 log_k 125.6086 - -delta_H -844.278 kJ/mol # Calculated enthalpy of reaction Uranium-selenide -# Enthalpy of formation: -275.7 kJ/mol + -delta_H -844.278 kJ/mol # Calculated enthalpy of reaction Uranium-selenide +# Enthalpy of formation: -275.7 kJ/mol -analytic -1.0853e+2 -7.6251e-2 4.323e+4 4.5189e+1 6.746e+2 # -Range: 0-300 USe2(alpha) USe2 + 2.75 O2 + 0.5 H2O = H+ + U+3 + 2 SeO3-2 log_k 125.4445 - -delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(alpha) -# Enthalpy of formation: -427 kJ/mol + -delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(alpha) +# Enthalpy of formation: -427 kJ/mol -analytic -2.0454e+2 -1.4191e-1 4.6114e+4 8.7906e+1 7.1963e+2 # -Range: 0-300 USe2(beta) USe2 + 2.75 O2 + 0.5 H2O = H+ + U+3 + 2 SeO3-2 log_k 125.2868 - -delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(beta) -# Enthalpy of formation: -427 kJ/mol + -delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(beta) +# Enthalpy of formation: -427 kJ/mol -analytic -2.0334e+2 -1.4147e-1 4.6082e+4 8.7349e+1 7.1913e+2 # -Range: 0-300 USe3 USe3 + 3.75 O2 + 1.5 H2O = U+3 + 3 H+ + 3 SeO3-2 log_k 147.2214 - -delta_H -1090.42 kJ/mol # Calculated enthalpy of reaction USe3 -# Enthalpy of formation: -452 kJ/mol + -delta_H -1090.42 kJ/mol # Calculated enthalpy of reaction USe3 +# Enthalpy of formation: -452 kJ/mol -analytic 4.9201e+2 -1.372e-2 3.2168e+4 -1.8131e+2 5.4609e+2 # -Range: 0-200 Umangite Cu3Se2 = Cu+2 + 2 Cu+ + 2 Se-2 log_k -93.8412 - -delta_H 0 # Not possible to calculate enthalpy of reaction Umangite -# Enthalpy of formation: -25 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Umangite +# Enthalpy of formation: -25 kcal/mol -analytic -7.2308e+1 -2.2566e-3 -2.0738e+4 1.9677e+1 -3.5214e+2 # -Range: 0-200 Uraninite UO2 + 4 H+ = U+4 + 2 H2O log_k -4.8372 - -delta_H -77.8767 kJ/mol # Calculated enthalpy of reaction Uraninite -# Enthalpy of formation: -1085 kJ/mol + -delta_H -77.8767 kJ/mol # Calculated enthalpy of reaction Uraninite +# Enthalpy of formation: -1085 kJ/mol -analytic -7.5776e+1 -1.0558e-2 5.9677e+3 2.1853e+1 9.3142e+1 # -Range: 0-300 Uranocircite Ba(UO2)2(PO4)2 + 2 H+ = Ba+2 + 2 HPO4-2 + 2 UO2+2 log_k -19.8057 - -delta_H -72.3317 kJ/mol # Calculated enthalpy of reaction Uranocircite -# Enthalpy of formation: -1215.94 kcal/mol + -delta_H -72.3317 kJ/mol # Calculated enthalpy of reaction Uranocircite +# Enthalpy of formation: -1215.94 kcal/mol -analytic -3.6843e+1 -4.3076e-2 1.2427e+3 1.0384e+1 2.1115e+1 # -Range: 0-200 Uranophane Ca(UO2)2(SiO3)2(OH)2 + 6 H+ = Ca+2 + 2 SiO2 + 2 UO2+2 + 4 H2O log_k 17.285 - -delta_H 0 # Not possible to calculate enthalpy of reaction Uranophane -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Uranophane +# Enthalpy of formation: 0 kcal/mol V V + 3 H+ + 0.75 O2 = V+3 + 1.5 H2O log_k 106.9435 - -delta_H -680.697 kJ/mol # Calculated enthalpy of reaction V -# Enthalpy of formation: 0 kJ/mol + -delta_H -680.697 kJ/mol # Calculated enthalpy of reaction V +# Enthalpy of formation: 0 kJ/mol -analytic -1.0508e+2 -2.1334e-2 4.0364e+4 3.5012e+1 -3.229e+5 # -Range: 0-300 V2O4 V2O4 + 4 H+ = 2 H2O + 2 VO+2 log_k 8.5719 - -delta_H -117.564 kJ/mol # Calculated enthalpy of reaction V2O4 -# Enthalpy of formation: -1427.31 kJ/mol + -delta_H -117.564 kJ/mol # Calculated enthalpy of reaction V2O4 +# Enthalpy of formation: -1427.31 kJ/mol -analytic -1.4429e+2 -3.7423e-2 9.7046e+3 5.3125e+1 1.5147e+2 # -Range: 0-300 V3O5 V3O5 + 8 H+ = VO+2 + 2 V+3 + 4 H2O log_k 13.4312 - -delta_H -218.857 kJ/mol # Calculated enthalpy of reaction V3O5 -# Enthalpy of formation: -1933.17 kJ/mol + -delta_H -218.857 kJ/mol # Calculated enthalpy of reaction V3O5 +# Enthalpy of formation: -1933.17 kJ/mol -analytic -1.7652e+2 -2.1959e-2 1.6814e+4 5.6618e+1 2.8559e+2 # -Range: 0-200 V4O7 V4O7 + 10 H+ = 2 V+3 + 2 VO+2 + 5 H2O log_k 18.7946 - -delta_H -284.907 kJ/mol # Calculated enthalpy of reaction V4O7 -# Enthalpy of formation: -2639.56 kJ/mol + -delta_H -284.907 kJ/mol # Calculated enthalpy of reaction V4O7 +# Enthalpy of formation: -2639.56 kJ/mol -analytic -2.2602e+2 -3.0261e-2 2.1667e+4 7.3214e+1 3.68e+2 # -Range: 0-200 Vaesite NiS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Ni+2 + 1.75 HS- log_k -26.7622 - -delta_H 110.443 kJ/mol # Calculated enthalpy of reaction Vaesite -# Enthalpy of formation: -32.067 kcal/mol + -delta_H 110.443 kJ/mol # Calculated enthalpy of reaction Vaesite +# Enthalpy of formation: -32.067 kcal/mol -analytic 1.6172e+1 -2.2673e-2 -8.2514e+3 -3.4392e+0 -1.4013e+2 # -Range: 0-200 Vivianite Fe3(PO4)2:8H2O + 2 H+ = 2 HPO4-2 + 3 Fe+2 + 8 H2O log_k -4.7237 - -delta_H 0 # Not possible to calculate enthalpy of reaction Vivianite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Vivianite +# Enthalpy of formation: 0 kcal/mol W W + 1.5 O2 + H2O = WO4-2 + 2 H+ log_k 123.4334 - -delta_H -771.668 kJ/mol # Calculated enthalpy of reaction W -# Enthalpy of formation: 0 kJ/mol + -delta_H -771.668 kJ/mol # Calculated enthalpy of reaction W +# Enthalpy of formation: 0 kJ/mol -analytic -1.0433e+2 -6.947e-2 4.0134e+4 4.5993e+1 6.2629e+2 # -Range: 0-300 Wairakite CaAl2Si4O10(OH)4 + 8 H+ = Ca+2 + 2 Al+3 + 4 SiO2 + 6 H2O log_k 18.0762 - -delta_H -237.781 kJ/mol # Calculated enthalpy of reaction Wairakite -# Enthalpy of formation: -1579.33 kcal/mol + -delta_H -237.781 kJ/mol # Calculated enthalpy of reaction Wairakite +# Enthalpy of formation: -1579.33 kcal/mol -analytic -1.7914e+1 3.2944e-3 2.2782e+4 -9.0981e+0 -1.6934e+6 # -Range: 0-300 Weeksite K2(UO2)2(Si2O5)3:4H2O + 6 H+ = 2 K+ + 2 UO2+2 + 6 SiO2 + 7 H2O log_k 15.375 - -delta_H 0 # Not possible to calculate enthalpy of reaction Weeksite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Weeksite +# Enthalpy of formation: 0 kcal/mol Whitlockite Ca3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Ca+2 log_k -4.2249 - -delta_H -116.645 kJ/mol # Calculated enthalpy of reaction Whitlockite -# Enthalpy of formation: -4096.77 kJ/mol + -delta_H -116.645 kJ/mol # Calculated enthalpy of reaction Whitlockite +# Enthalpy of formation: -4096.77 kJ/mol -analytic -5.3543e+2 -1.8842e-1 1.7176e+4 2.1406e+2 2.6817e+2 # -Range: 0-300 Wilkmanite Ni3Se4 + H2O = 0.5 O2 + 2 H+ + 3 Ni+2 + 4 Se-2 log_k -152.8793 - -delta_H 0 # Not possible to calculate enthalpy of reaction Wilkmanite -# Enthalpy of formation: -60.285 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Wilkmanite +# Enthalpy of formation: -60.285 kcal/mol -analytic -1.9769e+2 -4.9968e-2 -2.8208e+4 6.2863e+1 -1.1322e+5 # -Range: 0-300 Witherite BaCO3 + H+ = Ba+2 + HCO3- log_k -2.9965 - -delta_H 17.1628 kJ/mol # Calculated enthalpy of reaction Witherite -# Enthalpy of formation: -297.5 kcal/mol + -delta_H 17.1628 kJ/mol # Calculated enthalpy of reaction Witherite +# Enthalpy of formation: -297.5 kcal/mol -analytic -1.2585e+2 -4.4315e-2 2.0227e+3 5.2239e+1 3.16e+1 # -Range: 0-300 Wollastonite CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2 log_k 13.7605 - -delta_H -76.5756 kJ/mol # Calculated enthalpy of reaction Wollastonite -# Enthalpy of formation: -389.59 kcal/mol + -delta_H -76.5756 kJ/mol # Calculated enthalpy of reaction Wollastonite +# Enthalpy of formation: -389.59 kcal/mol -analytic 3.0931e+1 6.7466e-3 5.1749e+3 -1.3209e+1 -3.4579e+5 # -Range: 0-300 Wurtzite ZnS + H+ = HS- + Zn+2 log_k -9.1406 - -delta_H 22.3426 kJ/mol # Calculated enthalpy of reaction Wurtzite -# Enthalpy of formation: -45.85 kcal/mol + -delta_H 22.3426 kJ/mol # Calculated enthalpy of reaction Wurtzite +# Enthalpy of formation: -45.85 kcal/mol -analytic -1.5446e+2 -4.8874e-2 2.4551e+3 6.1278e+1 3.8355e+1 # -Range: 0-300 Wustite Fe.947O + 2 H+ = 0.106 Fe+3 + 0.841 Fe+2 + H2O log_k 12.4113 - -delta_H -102.417 kJ/mol # Calculated enthalpy of reaction Wustite -# Enthalpy of formation: -266.265 kJ/mol + -delta_H -102.417 kJ/mol # Calculated enthalpy of reaction Wustite +# Enthalpy of formation: -266.265 kJ/mol -analytic -7.6919e+1 -1.8433e-2 7.3823e+3 2.8312e+1 1.1522e+2 # -Range: 0-300 Xonotlite Ca6Si6O17(OH)2 + 12 H+ = 6 Ca+2 + 6 SiO2 + 7 H2O log_k 91.8267 - -delta_H -495.457 kJ/mol # Calculated enthalpy of reaction Xonotlite -# Enthalpy of formation: -2397.25 kcal/mol + -delta_H -495.457 kJ/mol # Calculated enthalpy of reaction Xonotlite +# Enthalpy of formation: -2397.25 kcal/mol -analytic 1.608e+3 3.7309e-1 -2.2548e+4 -6.2716e+2 -3.8346e+2 # -Range: 0-200 Y Y + 3 H+ + 0.75 O2 = Y+3 + 1.5 H2O log_k 184.5689 - -delta_H -1134.7 kJ/mol # Calculated enthalpy of reaction Y -# Enthalpy of formation: 0 kJ/mol + -delta_H -1134.7 kJ/mol # Calculated enthalpy of reaction Y +# Enthalpy of formation: 0 kJ/mol -analytic -6.2641e+1 -2.8062e-2 5.9667e+4 2.2394e+1 9.3107e+2 # -Range: 0-300 Yb Yb + 2 H+ + 0.5 O2 = H2O + Yb+2 log_k 137.193 - -delta_H -810.303 kJ/mol # Calculated enthalpy of reaction Yb -# Enthalpy of formation: 0 kJ/mol + -delta_H -810.303 kJ/mol # Calculated enthalpy of reaction Yb +# Enthalpy of formation: 0 kJ/mol -analytic -7.4712e+1 -2.0993e-2 4.4129e+4 2.8341e+1 6.8862e+2 # -Range: 0-300 Yb(OH)3 Yb(OH)3 + 3 H+ = Yb+3 + 3 H2O log_k 14.6852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3 +# Enthalpy of formation: 0 kcal/mol Yb(OH)3(am) Yb(OH)3 + 3 H+ = Yb+3 + 3 H2O log_k 18.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3(am) +# Enthalpy of formation: 0 kcal/mol Yb2(CO3)3 Yb2(CO3)3 + 3 H+ = 2 Yb+3 + 3 HCO3- log_k -2.3136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb2(CO3)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb2(CO3)3 +# Enthalpy of formation: 0 kcal/mol Yb2O3 Yb2O3 + 6 H+ = 2 Yb+3 + 3 H2O log_k 47.8 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb2O3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb2O3 +# Enthalpy of formation: 0 kcal/mol YbF3:.5H2O YbF3:.5H2O = 0.5 H2O + Yb+3 + 3 F- log_k -16 - -delta_H 0 # Not possible to calculate enthalpy of reaction YbF3:.5H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction YbF3:.5H2O +# Enthalpy of formation: 0 kcal/mol YbPO4:10H2O YbPO4:10H2O + H+ = HPO4-2 + Yb+3 + 10 H2O log_k -11.7782 - -delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4:10H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4:10H2O +# Enthalpy of formation: 0 kcal/mol Zincite ZnO + 2 H+ = H2O + Zn+2 log_k 11.2087 - -delta_H -88.7638 kJ/mol # Calculated enthalpy of reaction Zincite -# Enthalpy of formation: -350.46 kJ/mol + -delta_H -88.7638 kJ/mol # Calculated enthalpy of reaction Zincite +# Enthalpy of formation: -350.46 kJ/mol -analytic -8.6681e+1 -1.9324e-2 7.1034e+3 3.2256e+1 1.1087e+2 # -Range: 0-300 Zircon ZrSiO4 + 2 H+ = SiO2 + Zr(OH)2+2 log_k -15.4193 - -delta_H 64.8635 kJ/mol # Calculated enthalpy of reaction Zircon -# Enthalpy of formation: -2033.4 kJ/mol + -delta_H 64.8635 kJ/mol # Calculated enthalpy of reaction Zircon +# Enthalpy of formation: -2033.4 kJ/mol -analytic 9.2639e+0 6.5416e-3 5.0759e+2 -8.4547e+0 -6.6155e+5 # -Range: 0-300 Zn Zn + 2 H+ + 0.5 O2 = H2O + Zn+2 log_k 68.8035 - -delta_H -433.157 kJ/mol # Calculated enthalpy of reaction Zn -# Enthalpy of formation: 0 kJ/mol + -delta_H -433.157 kJ/mol # Calculated enthalpy of reaction Zn +# Enthalpy of formation: 0 kJ/mol -analytic -6.4131e+1 -2.0009e-2 2.3921e+4 2.3702e+1 3.7329e+2 # -Range: 0-300 Zn(BO2)2 Zn(BO2)2 + 2 H+ + 2 H2O = Zn+2 + 2 B(OH)3 log_k 8.313 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(BO2)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(BO2)2 +# Enthalpy of formation: 0 kcal/mol Zn(ClO4)2:6H2O Zn(ClO4)2:6H2O = Zn+2 + 2 ClO4- + 6 H2O log_k 5.6474 - -delta_H 6.31871 kJ/mol # Calculated enthalpy of reaction Zn(ClO4)2:6H2O -# Enthalpy of formation: -2133.39 kJ/mol + -delta_H 6.31871 kJ/mol # Calculated enthalpy of reaction Zn(ClO4)2:6H2O +# Enthalpy of formation: -2133.39 kJ/mol -analytic -1.8191e+2 -9.1383e-3 7.4822e+3 6.6751e+1 1.2712e+2 # -Range: 0-200 Zn(IO3)2 Zn(IO3)2 = Zn+2 + 2 IO3- log_k -5.3193 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(IO3)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(IO3)2 +# Enthalpy of formation: 0 kcal/mol Zn(NO3)2:6H2O Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O log_k 3.4102 - -delta_H 24.7577 kJ/mol # Calculated enthalpy of reaction Zn(NO3)2:6H2O -# Enthalpy of formation: -2306.8 kJ/mol + -delta_H 24.7577 kJ/mol # Calculated enthalpy of reaction Zn(NO3)2:6H2O +# Enthalpy of formation: -2306.8 kJ/mol -analytic -1.7152e+2 -1.6875e-2 5.6291e+3 6.5094e+1 9.5649e+1 # -Range: 0-200 Zn(OH)2(beta) Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O log_k 11.9341 - -delta_H -83.2111 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(beta) -# Enthalpy of formation: -641.851 kJ/mol + -delta_H -83.2111 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(beta) +# Enthalpy of formation: -641.851 kJ/mol -analytic -7.781e+1 -7.8548e-3 7.1994e+3 2.7455e+1 1.2228e+2 # -Range: 0-200 Zn(OH)2(epsilon) Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O log_k 11.6625 - -delta_H -81.7811 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(epsilon) -# Enthalpy of formation: -643.281 kJ/mol + -delta_H -81.7811 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(epsilon) +# Enthalpy of formation: -643.281 kJ/mol -analytic -7.7938e+1 -7.8767e-3 7.1282e+3 2.7496e+1 1.2107e+2 # -Range: 0-200 Zn(OH)2(gamma) Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O log_k 11.8832 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2(gamma) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2(gamma) +# Enthalpy of formation: 0 kcal/mol Zn2(OH)3Cl Zn2(OH)3Cl + 3 H+ = Cl- + 2 Zn+2 + 3 H2O log_k 15.2921 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2(OH)3Cl -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2(OH)3Cl +# Enthalpy of formation: 0 kcal/mol Zn2SO4(OH)2 Zn2SO4(OH)2 + 2 H+ = SO4-2 + 2 H2O + 2 Zn+2 log_k 7.5816 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2SO4(OH)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2SO4(OH)2 +# Enthalpy of formation: 0 kcal/mol Zn2SiO4 Zn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Zn+2 log_k 13.8695 - -delta_H -119.399 kJ/mol # Calculated enthalpy of reaction Zn2SiO4 -# Enthalpy of formation: -1636.75 kJ/mol + -delta_H -119.399 kJ/mol # Calculated enthalpy of reaction Zn2SiO4 +# Enthalpy of formation: -1636.75 kJ/mol -analytic 2.097e+2 5.3663e-2 -1.2724e+2 -8.5445e+1 -2.2336e+0 # -Range: 0-200 Zn2TiO4 Zn2TiO4 + 4 H+ = Ti(OH)4 + 2 Zn+2 log_k 12.3273 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2TiO4 -# Enthalpy of formation: -1647.85 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2TiO4 +# Enthalpy of formation: -1647.85 kJ/mol Zn3(AsO4)2 Zn3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Zn+2 log_k 9.3122 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn3(AsO4)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn3(AsO4)2 +# Enthalpy of formation: 0 kcal/mol Zn3O(SO4)2 Zn3O(SO4)2 + 2 H+ = H2O + 2 SO4-2 + 3 Zn+2 log_k 19.1188 - -delta_H -258.253 kJ/mol # Calculated enthalpy of reaction Zn3O(SO4)2 -# Enthalpy of formation: -2306.95 kJ/mol + -delta_H -258.253 kJ/mol # Calculated enthalpy of reaction Zn3O(SO4)2 +# Enthalpy of formation: -2306.95 kJ/mol -analytic -3.9661e+1 -4.386e-2 1.1301e+4 1.3709e+1 1.9193e+2 # -Range: 0-200 Zn5(NO3)2(OH)8 Zn5(NO3)2(OH)8 + 8 H+ = 2 NO3- + 5 Zn+2 + 8 H2O log_k 42.6674 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn5(NO3)2(OH)8 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn5(NO3)2(OH)8 +# Enthalpy of formation: 0 kcal/mol ZnBr2 ZnBr2 = Zn+2 + 2 Br- log_k 7.5787 - -delta_H -67.7622 kJ/mol # Calculated enthalpy of reaction ZnBr2 -# Enthalpy of formation: -328.63 kJ/mol + -delta_H -67.7622 kJ/mol # Calculated enthalpy of reaction ZnBr2 +# Enthalpy of formation: -328.63 kJ/mol -analytic 6.5789e-2 -2.1477e-2 1.984e+3 2.9302e+0 3.3691e+1 # -Range: 0-200 ZnBr2:2H2O ZnBr2:2H2O = Zn+2 + 2 Br- + 2 H2O log_k 5.2999 - -delta_H -30.9268 kJ/mol # Calculated enthalpy of reaction ZnBr2:2H2O -# Enthalpy of formation: -937.142 kJ/mol + -delta_H -30.9268 kJ/mol # Calculated enthalpy of reaction ZnBr2:2H2O +# Enthalpy of formation: -937.142 kJ/mol -analytic -4.926e+1 -2.1682e-2 2.4325e+3 2.136e+1 4.1324e+1 # -Range: 0-200 ZnCO3:H2O ZnCO3:H2O + H+ = H2O + HCO3- + Zn+2 log_k 0.1398 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3:H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3:H2O +# Enthalpy of formation: 0 kcal/mol ZnCl2 ZnCl2 = Zn+2 + 2 Cl- log_k 7.088 - -delta_H -72.4548 kJ/mol # Calculated enthalpy of reaction ZnCl2 -# Enthalpy of formation: -415.09 kJ/mol + -delta_H -72.4548 kJ/mol # Calculated enthalpy of reaction ZnCl2 +# Enthalpy of formation: -415.09 kJ/mol -analytic -1.6157e+1 -2.5405e-2 2.6505e+3 8.8584e+0 4.5015e+1 # -Range: 0-200 ZnCl2(NH3)2 ZnCl2(NH3)2 = Zn+2 + 2 Cl- + 2 NH3 log_k -6.9956 - -delta_H 27.2083 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)2 -# Enthalpy of formation: -677.427 kJ/mol + -delta_H 27.2083 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)2 +# Enthalpy of formation: -677.427 kJ/mol -analytic -5.9409e+1 -2.2698e-2 -2.9178e+2 2.4308e+1 -4.9341e+0 # -Range: 0-200 ZnCl2(NH3)4 ZnCl2(NH3)4 = Zn+2 + 2 Cl- + 4 NH3 log_k -6.6955 - -delta_H 56.2004 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)4 -# Enthalpy of formation: -869.093 kJ/mol + -delta_H 56.2004 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)4 +# Enthalpy of formation: -869.093 kJ/mol -analytic -9.9769e+1 -1.9793e-2 4.2916e+2 3.9412e+1 7.3223e+0 # -Range: 0-200 ZnCl2(NH3)6 ZnCl2(NH3)6 = Zn+2 + 2 Cl- + 6 NH3 log_k -4.7311 - -delta_H 77.4225 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)6 -# Enthalpy of formation: -1052.99 kJ/mol + -delta_H 77.4225 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)6 +# Enthalpy of formation: -1052.99 kJ/mol -analytic -1.3984e+2 -1.6896e-2 1.5559e+3 5.4524e+1 2.647e+1 # -Range: 0-200 ZnCr2O4 ZnCr2O4 + 8 H+ = Zn+2 + 2 Cr+3 + 4 H2O log_k 7.9161 - -delta_H -221.953 kJ/mol # Calculated enthalpy of reaction ZnCr2O4 -# Enthalpy of formation: -370.88 kcal/mol + -delta_H -221.953 kJ/mol # Calculated enthalpy of reaction ZnCr2O4 +# Enthalpy of formation: -370.88 kcal/mol -analytic -1.7603e+2 -1.0217e-2 1.7414e+4 5.1966e+1 2.9577e+2 # -Range: 0-200 ZnF2 ZnF2 = Zn+2 + 2 F- log_k -0.4418 - -delta_H -59.8746 kJ/mol # Calculated enthalpy of reaction ZnF2 -# Enthalpy of formation: -764.206 kJ/mol + -delta_H -59.8746 kJ/mol # Calculated enthalpy of reaction ZnF2 +# Enthalpy of formation: -764.206 kJ/mol -analytic -2.6085e+2 -8.4594e-2 9.024e+3 1.0318e+2 1.4089e+2 # -Range: 0-300 ZnI2 ZnI2 = Zn+2 + 2 I- log_k 7.3885 - -delta_H -59.2332 kJ/mol # Calculated enthalpy of reaction ZnI2 -# Enthalpy of formation: -207.957 kJ/mol + -delta_H -59.2332 kJ/mol # Calculated enthalpy of reaction ZnI2 +# Enthalpy of formation: -207.957 kJ/mol -analytic -1.6472e+1 -2.5573e-2 2.0796e+3 9.9013e+0 3.532e+1 # -Range: 0-200 ZnSO4 ZnSO4 = SO4-2 + Zn+2 log_k 3.5452 - -delta_H -80.132 kJ/mol # Calculated enthalpy of reaction ZnSO4 -# Enthalpy of formation: -982.855 kJ/mol + -delta_H -80.132 kJ/mol # Calculated enthalpy of reaction ZnSO4 +# Enthalpy of formation: -982.855 kJ/mol -analytic 6.9905e+0 -1.8046e-2 2.2566e+3 -2.2819e+0 3.8318e+1 # -Range: 0-200 ZnSO4:6H2O ZnSO4:6H2O = SO4-2 + Zn+2 + 6 H2O log_k -1.6846 - -delta_H -0.412008 kJ/mol # Calculated enthalpy of reaction ZnSO4:6H2O -# Enthalpy of formation: -2777.61 kJ/mol + -delta_H -0.412008 kJ/mol # Calculated enthalpy of reaction ZnSO4:6H2O +# Enthalpy of formation: -2777.61 kJ/mol -analytic -1.4506e+2 -1.8736e-2 5.2179e+3 5.3121e+1 8.8657e+1 # -Range: 0-200 ZnSO4:7H2O ZnSO4:7H2O = SO4-2 + Zn+2 + 7 H2O log_k -1.8683 - -delta_H 14.0417 kJ/mol # Calculated enthalpy of reaction ZnSO4:7H2O -# Enthalpy of formation: -3077.9 kJ/mol + -delta_H 14.0417 kJ/mol # Calculated enthalpy of reaction ZnSO4:7H2O +# Enthalpy of formation: -3077.9 kJ/mol -analytic -1.6943e+2 -1.8833e-2 5.6484e+3 6.2326e+1 9.5975e+1 # -Range: 0-200 ZnSO4:H2O ZnSO4:H2O = H2O + SO4-2 + Zn+2 log_k -0.5383 - -delta_H -44.2824 kJ/mol # Calculated enthalpy of reaction ZnSO4:H2O -# Enthalpy of formation: -1304.54 kJ/mol + -delta_H -44.2824 kJ/mol # Calculated enthalpy of reaction ZnSO4:H2O +# Enthalpy of formation: -1304.54 kJ/mol -analytic -1.7908e+1 -1.8228e-2 1.5811e+3 7.0677e+0 2.6856e+1 # -Range: 0-200 ZnSeO3:H2O ZnSeO3:H2O = H2O + SeO3-2 + Zn+2 log_k -6.7408 - -delta_H -17.9056 kJ/mol # Calculated enthalpy of reaction ZnSeO3:H2O -# Enthalpy of formation: -930.511 kJ/mol + -delta_H -17.9056 kJ/mol # Calculated enthalpy of reaction ZnSeO3:H2O +# Enthalpy of formation: -930.511 kJ/mol -analytic -1.8569e+1 -1.9929e-2 6.4377e+1 7.0892e+0 1.0996e+0 # -Range: 0-200 Zoisite Ca2Al3(SiO4)3OH + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O log_k 43.3017 - -delta_H -458.131 kJ/mol # Calculated enthalpy of reaction Zoisite -# Enthalpy of formation: -1643.69 kcal/mol + -delta_H -458.131 kJ/mol # Calculated enthalpy of reaction Zoisite +# Enthalpy of formation: -1643.69 kcal/mol -analytic 2.5321e+0 -3.5886e-2 1.9902e+4 -6.2443e+0 3.1055e+2 # -Range: 0-300 Zr Zr + 2 H+ + O2 = Zr(OH)2+2 log_k 177.6471 - -delta_H -1078.71 kJ/mol # Calculated enthalpy of reaction Zr -# Enthalpy of formation: 0 kJ/mol + -delta_H -1078.71 kJ/mol # Calculated enthalpy of reaction Zr +# Enthalpy of formation: 0 kJ/mol -analytic -2.836e+1 -1.5214e-2 5.8045e+4 7.8012e+0 -3.0657e+5 # -Range: 0-300 ZrB2 ZrB2 + 3 H+ + 2 H2O + 0.5 O2 = B(OH)3 + BH4- + Zr+4 log_k 103.4666 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrB2 -# Enthalpy of formation: -326.628 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrB2 +# Enthalpy of formation: -326.628 kJ/mol ZrC ZrC + 3 H+ + 2 O2 = H2O + HCO3- + Zr+4 log_k 207.0906 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrC -# Enthalpy of formation: -203.008 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrC +# Enthalpy of formation: -203.008 kJ/mol ZrCl ZrCl + 3 H+ + 0.75 O2 = Cl- + Zr+4 + 1.5 H2O log_k 130.945 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl -# Enthalpy of formation: -303.211 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl +# Enthalpy of formation: -303.211 kJ/mol ZrCl2 ZrCl2 + 2 H+ + 0.5 O2 = H2O + Zr+4 + 2 Cl- log_k 96.3205 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl2 -# Enthalpy of formation: -531.021 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl2 +# Enthalpy of formation: -531.021 kJ/mol ZrCl3 ZrCl3 + H+ + 0.25 O2 = 0.5 H2O + Zr+4 + 3 Cl- log_k 62.4492 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl3 -# Enthalpy of formation: -754.997 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl3 +# Enthalpy of formation: -754.997 kJ/mol ZrCl4 ZrCl4 = Zr+4 + 4 Cl- log_k 27.9824 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl4 -# Enthalpy of formation: -980.762 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl4 +# Enthalpy of formation: -980.762 kJ/mol ZrF4(beta) ZrF4 = Zr+4 + 4 F- log_k -27.7564 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(beta) -# Enthalpy of formation: -1911.26 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(beta) +# Enthalpy of formation: -1911.26 kJ/mol ZrH2 ZrH2 + 4 H+ + 1.5 O2 = Zr+4 + 3 H2O log_k 198.3224 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrH2 -# Enthalpy of formation: -168.946 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrH2 +# Enthalpy of formation: -168.946 kJ/mol ZrN ZrN + 4 H+ + 0.25 O2 = 0.5 H2O + NH3 + Zr+4 log_k 59.1271 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrN -# Enthalpy of formation: -365 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrN +# Enthalpy of formation: -365 kJ/mol O-phthalic_acid H2O_phthalate = O_phthalate-2 + 2 H+ log_k -9.7755 - -delta_H 0 # Not possible to calculate enthalpy of reaction O-phthalic_acid -# Enthalpy of formation: -186.88 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction O-phthalic_acid +# Enthalpy of formation: -186.88 kJ/mol -analytic 7.345e+1 1.9477e-2 -3.6511e+3 -3.1035e+1 -6.2027e+1 # -Range: 0-200 Br2(l) Br2 + H2O = 0.5 O2 + 2 Br- + 2 H+ log_k -6.5419 - -delta_H 36.7648 kJ/mol # Calculated enthalpy of reaction Br2(l) -# Enthalpy of formation: 0 kJ/mol + -delta_H 36.7648 kJ/mol # Calculated enthalpy of reaction Br2(l) +# Enthalpy of formation: 0 kJ/mol -analytic -1.5875e+2 -5.8039e-2 1.5583e+3 6.6381e+1 2.4362e+1 # -Range: 0-300 Hg(l) Hg + 2 H+ + 0.5 O2 = H2O + Hg+2 log_k 14.1505 - -delta_H -109.608 kJ/mol # Calculated enthalpy of reaction Hg(l) -# Enthalpy of formation: 0 kcal/mol + -delta_H -109.608 kJ/mol # Calculated enthalpy of reaction Hg(l) +# Enthalpy of formation: 0 kcal/mol -analytic -6.6462e+1 -1.8504e-2 7.3141e+3 2.4888e+1 1.1415e+2 # -Range: 0-300 Ag(g) Ag + H+ + 0.25 O2 = 0.5 H2O + Ag+ log_k 51.0924 - -delta_H -319.035 kJ/mol # Calculated enthalpy of reaction Ag(g) -# Enthalpy of formation: 284.9 kJ/mol + -delta_H -319.035 kJ/mol # Calculated enthalpy of reaction Ag(g) +# Enthalpy of formation: 284.9 kJ/mol -analytic -5.8006e+0 1.7178e-3 1.6809e+4 0e+0 0e+0 # -Range: 0-200 Al(g) Al + 3 H+ + 0.75 O2 = Al+3 + 1.5 H2O log_k 200.6258 - -delta_H -1288.06 kJ/mol # Calculated enthalpy of reaction Al(g) -# Enthalpy of formation: 330 kJ/mol + -delta_H -1288.06 kJ/mol # Calculated enthalpy of reaction Al(g) +# Enthalpy of formation: 330 kJ/mol -analytic 9.6402e+0 -6.9301e-3 6.527e+4 -1.0461e+1 1.1084e+3 # -Range: 0-200 Am(g) Am + 3 H+ + 0.75 O2 = Am+3 + 1.5 H2O log_k 211.7865 - -delta_H -1320.16 kJ/mol # Calculated enthalpy of reaction Am(g) -# Enthalpy of formation: 283.8 kJ/mol + -delta_H -1320.16 kJ/mol # Calculated enthalpy of reaction Am(g) +# Enthalpy of formation: 283.8 kJ/mol -analytic -1.4236e+1 -8.756e-3 6.8166e+4 0e+0 0e+0 # -Range: 0-300 AmF3(g) AmF3 = Am+3 + 3 F- log_k 49.8631 - -delta_H -455.843 kJ/mol # Calculated enthalpy of reaction AmF3(g) -# Enthalpy of formation: -1166.9 kJ/mol + -delta_H -455.843 kJ/mol # Calculated enthalpy of reaction AmF3(g) +# Enthalpy of formation: -1166.9 kJ/mol -analytic -4.7209e+1 -3.644e-2 2.2278e+4 1.3418e+1 3.7833e+2 # -Range: 0-200 Ar(g) Ar = Ar log_k -2.8587 - -delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction Ar(g) -# Enthalpy of formation: 0 kcal/mol + -delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction Ar(g) +# Enthalpy of formation: 0 kcal/mol -analytic -7.4387e+0 7.8991e-3 0e+0 0e+0 1.983e+5 # -Range: 0-300 B(g) B + 1.5 H2O + 0.75 O2 = B(OH)3 log_k 200.843 - -delta_H -1201.68 kJ/mol # Calculated enthalpy of reaction B(g) -# Enthalpy of formation: 565 kJ/mol + -delta_H -1201.68 kJ/mol # Calculated enthalpy of reaction B(g) +# Enthalpy of formation: 565 kJ/mol -analytic 1.0834e+2 1.0606e-2 5.815e+4 -4.272e+1 9.8743e+2 # -Range: 0-200 BF3(g) BF3 + 3 H2O = B(OH)3 + 3 F- + 3 H+ log_k -2.9664 - -delta_H -87.0627 kJ/mol # Calculated enthalpy of reaction BF3(g) -# Enthalpy of formation: -1136 kJ/mol + -delta_H -87.0627 kJ/mol # Calculated enthalpy of reaction BF3(g) +# Enthalpy of formation: -1136 kJ/mol -analytic 5.2848e+1 -2.4617e-2 -1.8159e+2 -1.935e+1 -3.1018e+0 # -Range: 0-200 Be(g) Be + 2 H+ + 0.5 O2 = Be+2 + H2O log_k 361.9343 - -delta_H 0 # Not possible to calculate enthalpy of reaction Be(g) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Be(g) +# Enthalpy of formation: 0 kcal/mol Br2(g) Br2 + H2O = 0.5 O2 + 2 Br- + 2 H+ log_k -5.9979 - -delta_H 5.85481 kJ/mol # Calculated enthalpy of reaction Br2(g) -# Enthalpy of formation: 30.91 kJ/mol + -delta_H 5.85481 kJ/mol # Calculated enthalpy of reaction Br2(g) +# Enthalpy of formation: 30.91 kJ/mol -analytic -3.2403e+0 -1.7609e-2 -1.4941e+3 3.03e+0 -2.537e+1 # -Range: 0-200 C(g) C + H2O + O2 = H+ + HCO3- log_k 181.7723 - -delta_H -1108.64 kJ/mol # Calculated enthalpy of reaction C(g) -# Enthalpy of formation: 716.68 kJ/mol + -delta_H -1108.64 kJ/mol # Calculated enthalpy of reaction C(g) +# Enthalpy of formation: 716.68 kJ/mol -analytic 1.0485e+2 1.7907e-3 5.2768e+4 -4.0661e+1 8.9605e+2 # -Range: 0-200 Ethylene(g) Ethylene = Ethylene log_k -2.3236 - -delta_H -16.4431 kJ/mol # Calculated enthalpy of reaction Ethylene(g) -# Enthalpy of formation: 12.5 kcal/mol + -delta_H -16.4431 kJ/mol # Calculated enthalpy of reaction Ethylene(g) +# Enthalpy of formation: 12.5 kcal/mol -analytic -7.5368e+0 8.4676e-3 0e+0 0e+0 2.3971e+5 # -Range: 0-300 CH4(g) CH4 = CH4 log_k -2.8502 - -delta_H -13.0959 kJ/mol # Calculated enthalpy of reaction CH4(g) -# Enthalpy of formation: -17.88 kcal/mol + -delta_H -13.0959 kJ/mol # Calculated enthalpy of reaction CH4(g) +# Enthalpy of formation: -17.88 kcal/mol -analytic -2.4027e+1 4.7146e-3 3.7227e+2 6.4264e+0 2.3362e+5 # -Range: 0-300 @@ -18160,66 +18160,66 @@ CO(g) # log_k 38.6934 # -analytic -6.1217e+001 -3.1388e-002 1.5283e+004 2.3433e+001 2.3850e+002 # -Range: 0-300 - CO = CO - log_k -3.0068 - -delta_H -10.4349 kJ/mol # Calculated enthalpy of reaction CO(g) -# Enthalpy of formation: -26.416 kcal/mol - -analytic -8.0849e+0 9.2114e-3 0e+0 0e+0 2.0813e+5 + CO = CO + log_k -3.0068 + -delta_H -10.4349 kJ/mol # Calculated enthalpy of reaction CO(g) +# Enthalpy of formation: -26.416 kcal/mol + -analytic -8.0849e+0 9.2114e-3 0e+0 0e+0 2.0813e+5 # -Range: 0-300 CO2(g) CO2 + H2O = H+ + HCO3- log_k -7.8136 - -delta_H -10.5855 kJ/mol # Calculated enthalpy of reaction CO2(g) -# Enthalpy of formation: -94.051 kcal/mol + -delta_H -10.5855 kJ/mol # Calculated enthalpy of reaction CO2(g) +# Enthalpy of formation: -94.051 kcal/mol -analytic -8.5938e+1 -3.0431e-2 2.0702e+3 3.2427e+1 3.2328e+1 # -Range: 0-300 Ca(g) Ca + 2 H+ + 0.5 O2 = Ca+2 + H2O log_k 165.0778 - -delta_H -1000.65 kJ/mol # Calculated enthalpy of reaction Ca(g) -# Enthalpy of formation: 177.8 kJ/mol + -delta_H -1000.65 kJ/mol # Calculated enthalpy of reaction Ca(g) +# Enthalpy of formation: 177.8 kJ/mol -analytic -7.3029e+0 -4.8208e-3 5.1822e+4 0e+0 0e+0 # -Range: 0-200 Cd(g) Cd + 2 H+ + 0.5 O2 = Cd+2 + H2O log_k 70.1363 - -delta_H -467.469 kJ/mol # Calculated enthalpy of reaction Cd(g) -# Enthalpy of formation: 111.8 kJ/mol + -delta_H -467.469 kJ/mol # Calculated enthalpy of reaction Cd(g) +# Enthalpy of formation: 111.8 kJ/mol -analytic -9.8665e+0 -3.0921e-3 2.4126e+4 0e+0 0e+0 # -Range: 0-200 Cl2(g) Cl2 + H2O = 0.5 O2 + 2 Cl- + 2 H+ log_k 3.0004 - -delta_H -54.3878 kJ/mol # Calculated enthalpy of reaction Cl2(g) -# Enthalpy of formation: 0 kJ/mol + -delta_H -54.3878 kJ/mol # Calculated enthalpy of reaction Cl2(g) +# Enthalpy of formation: 0 kJ/mol -analytic -1.9456e+1 -2.1491e-2 2.0652e+3 8.8629e+0 3.5076e+1 # -Range: 0-200 Cs(g) Cs + H+ + 0.25 O2 = 0.5 H2O + Cs+ log_k 81.2805 - -delta_H -474.413 kJ/mol # Calculated enthalpy of reaction Cs(g) -# Enthalpy of formation: 76.5 kJ/mol + -delta_H -474.413 kJ/mol # Calculated enthalpy of reaction Cs(g) +# Enthalpy of formation: 76.5 kJ/mol -analytic 4.1676e+1 9.1952e-3 2.3401e+4 -1.6824e+1 3.9736e+2 # -Range: 0-200 Cu(g) Cu + 2 H+ + 0.5 O2 = Cu+2 + H2O log_k 83.6618 - -delta_H -551.483 kJ/mol # Calculated enthalpy of reaction Cu(g) -# Enthalpy of formation: 337.4 kJ/mol + -delta_H -551.483 kJ/mol # Calculated enthalpy of reaction Cu(g) +# Enthalpy of formation: 337.4 kJ/mol -analytic -1.1249e+1 -2.7585e-3 2.8541e+4 0e+0 0e+0 # -Range: 0-200 F2(g) F2 + H2O = 0.5 O2 + 2 F- + 2 H+ log_k 55.7197 - -delta_H -390.924 kJ/mol # Calculated enthalpy of reaction F2(g) -# Enthalpy of formation: 0 kJ/mol + -delta_H -390.924 kJ/mol # Calculated enthalpy of reaction F2(g) +# Enthalpy of formation: 0 kJ/mol -analytic -3.2664e+1 -2.1035e-2 1.9974e+4 1.1174e+1 3.392e+2 # -Range: 0-200 @@ -18228,120 +18228,120 @@ H2(g) # log_k 43.0016 # -analytic -1.1609e+001 -3.7580e-003 1.5068e+004 2.4198e+000 -7.0997e+004 # -Range: 0-300 - H2 = H2 - log_k -3.105 - -delta_H -4.184 kJ/mol # Calculated enthalpy of reaction H2(g) -# Enthalpy of formation: 0 kcal/mol - -analytic -9.3114e+0 4.6473e-3 -4.9335e+1 1.4341e+0 1.2815e+5 -# -Range: 0-300 + H2 = H2 + log_k -3.105 + -delta_H -4.184 kJ/mol # Calculated enthalpy of reaction H2(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -9.3114e+0 4.6473e-3 -4.9335e+1 1.4341e+0 1.2815e+5 +# -Range: 0-300 H2O(g) H2O = H2O log_k 1.5854 - -delta_H -43.4383 kJ/mol # Calculated enthalpy of reaction H2O(g) -# Enthalpy of formation: -57.935 kcal/mol + -delta_H -43.4383 kJ/mol # Calculated enthalpy of reaction H2O(g) +# Enthalpy of formation: -57.935 kcal/mol -analytic -1.4782e+1 1.0752e-3 2.7519e+3 2.7548e+0 4.2945e+1 # -Range: 0-300 H2S(g) H2S = H+ + HS- log_k -7.9759 - -delta_H 4.5229 kJ/mol # Calculated enthalpy of reaction H2S(g) -# Enthalpy of formation: -4.931 kcal/mol + -delta_H 4.5229 kJ/mol # Calculated enthalpy of reaction H2S(g) +# Enthalpy of formation: -4.931 kcal/mol -analytic -9.7354e+1 -3.1576e-2 1.8285e+3 3.744e+1 2.856e+1 # -Range: 0-300 HBr(g) HBr = Br- + H+ log_k 8.8815 - -delta_H -85.2134 kJ/mol # Calculated enthalpy of reaction HBr(g) -# Enthalpy of formation: -36.29 kJ/mol + -delta_H -85.2134 kJ/mol # Calculated enthalpy of reaction HBr(g) +# Enthalpy of formation: -36.29 kJ/mol -analytic 8.1303e+0 -6.6641e-3 3.3951e+3 -3.4973e+0 5.7651e+1 # -Range: 0-200 HCl(g) HCl = Cl- + H+ log_k 6.3055 - -delta_H -74.7697 kJ/mol # Calculated enthalpy of reaction HCl(g) -# Enthalpy of formation: -92.31 kJ/mol + -delta_H -74.7697 kJ/mol # Calculated enthalpy of reaction HCl(g) +# Enthalpy of formation: -92.31 kJ/mol -analytic -2.8144e-1 -8.6776e-3 3.0668e+3 -4.5105e-1 5.2078e+1 # -Range: 0-200 HF(g) HF = F- + H+ log_k 1.1126 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g) -# Enthalpy of formation: 619.234 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g) +# Enthalpy of formation: 619.234 kJ/mol -analytic -8.5783e+0 -8.844e-3 2.6279e+3 1.418e+0 4.4628e+1 # -Range: 0-200 HI(g) HI = H+ + I- log_k 9.3944 - -delta_H -83.4024 kJ/mol # Calculated enthalpy of reaction HI(g) -# Enthalpy of formation: 26.5 kJ/mol + -delta_H -83.4024 kJ/mol # Calculated enthalpy of reaction HI(g) +# Enthalpy of formation: 26.5 kJ/mol -analytic 5.825e-3 -8.7146e-3 3.5728e+3 0e+0 0e+0 # -Range: 0-200 He(g) He = He log_k -3.4143 - -delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction He(g) -# Enthalpy of formation: 0 kcal/mol + -delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction He(g) +# Enthalpy of formation: 0 kcal/mol -analytic -1.3402e+1 4.6358e-3 1.8295e+2 2.807e+0 9.3373e+4 # -Range: 0-300 Hf(g) Hf + 4 H+ + O2 = Hf+4 + 2 H2O log_k 290.9782 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g) -# Enthalpy of formation: 0 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g) +# Enthalpy of formation: 0 kJ/mol Hg(g) Hg + 2 H+ + 0.5 O2 = H2O + Hg+2 log_k 19.729 - -delta_H -170.988 kJ/mol # Calculated enthalpy of reaction Hg(g) -# Enthalpy of formation: 61.38 kJ/mol + -delta_H -170.988 kJ/mol # Calculated enthalpy of reaction Hg(g) +# Enthalpy of formation: 61.38 kJ/mol -analytic -1.6232e+1 -3.2863e-3 8.9831e+3 2.7505e+0 1.5255e+2 # -Range: 0-200 I2(g) I2 + H2O = 0.5 O2 + 2 H+ + 2 I- log_k -21.4231 - -delta_H 103.547 kJ/mol # Calculated enthalpy of reaction I2(g) -# Enthalpy of formation: 62.42 kJ/mol + -delta_H 103.547 kJ/mol # Calculated enthalpy of reaction I2(g) +# Enthalpy of formation: 62.42 kJ/mol -analytic -2.0271e+1 -2.189e-2 -6.0267e+3 1.0339e+1 -1.0233e+2 # -Range: 0-200 K(g) K + H+ + 0.25 O2 = 0.5 H2O + K+ log_k 81.5815 - -delta_H -481.055 kJ/mol # Calculated enthalpy of reaction K(g) -# Enthalpy of formation: 89 kJ/mol + -delta_H -481.055 kJ/mol # Calculated enthalpy of reaction K(g) +# Enthalpy of formation: 89 kJ/mol -analytic 1.0278e+1 3.07e-3 2.4729e+4 -5.0763e+0 4.1994e+2 # -Range: 0-200 Kr(g) Kr = Kr log_k -2.6051 - -delta_H -15.2716 kJ/mol # Calculated enthalpy of reaction Kr(g) -# Enthalpy of formation: 0 kcal/mol + -delta_H -15.2716 kJ/mol # Calculated enthalpy of reaction Kr(g) +# Enthalpy of formation: 0 kcal/mol -analytic -2.1251e+1 4.8308e-3 4.2971e+2 5.3591e+0 2.2304e+5 # -Range: 0-300 Li(g) Li + H+ + 0.25 O2 = 0.5 H2O + Li+ log_k 94.9423 - -delta_H -577.639 kJ/mol # Calculated enthalpy of reaction Li(g) -# Enthalpy of formation: 159.3 kJ/mol + -delta_H -577.639 kJ/mol # Calculated enthalpy of reaction Li(g) +# Enthalpy of formation: 159.3 kJ/mol -analytic -2.5692e+1 -1.4385e-3 3.0936e+4 6.9899e+0 5.2535e+2 # -Range: 0-200 Mg(g) Mg + 2 H+ + 0.5 O2 = H2O + Mg+2 log_k 142.2494 - -delta_H -892.831 kJ/mol # Calculated enthalpy of reaction Mg(g) -# Enthalpy of formation: 147.1 kJ/mol + -delta_H -892.831 kJ/mol # Calculated enthalpy of reaction Mg(g) +# Enthalpy of formation: 147.1 kJ/mol -analytic -1.347e+0 -7.7402e-4 4.5992e+4 -4.2207e+0 7.8101e+2 # -Range: 0-200 @@ -18350,453 +18350,453 @@ N2(g) # log_k -119.6473 # -analytic 2.4168e+001 1.6489e-002 -3.6869e+004 -1.1181e+001 2.3178e+005 # -Range: 0-300 - N2 = N2 - log_k -3.1864 - -delta_H -10.4391 kJ/mol # Calculated enthalpy of reaction N2(g) -# Enthalpy of formation: 0 kcal/mol + N2 = N2 + log_k -3.1864 + -delta_H -10.4391 kJ/mol # Calculated enthalpy of reaction N2(g) +# Enthalpy of formation: 0 kcal/mol -analytic -7.6452e+0 7.9606e-3 0e+0 0e+0 1.8604e+5 # -Range: 0-300 NH3(g) NH3 = NH3 log_k 1.7966 - -delta_H -35.2251 kJ/mol # Calculated enthalpy of reaction NH3(g) -# Enthalpy of formation: -11.021 kcal/mol + -delta_H -35.2251 kJ/mol # Calculated enthalpy of reaction NH3(g) +# Enthalpy of formation: -11.021 kcal/mol -analytic -1.8758e+1 3.367e-4 2.5113e+3 4.8619e+0 3.9192e+1 # -Range: 0-300 NO(g) NO + 0.5 H2O + 0.25 O2 = H+ + NO2- log_k 0.7554 - -delta_H -48.8884 kJ/mol # Calculated enthalpy of reaction NO(g) -# Enthalpy of formation: 90.241 kJ/mol + -delta_H -48.8884 kJ/mol # Calculated enthalpy of reaction NO(g) +# Enthalpy of formation: 90.241 kJ/mol -analytic 8.2147e+0 -1.2708e-1 -6.0593e+3 2.0504e+1 -9.4551e+1 # -Range: 0-300 NO2(g) NO2 + 0.5 H2O + 0.25 O2 = H+ + NO3- log_k 8.3673 - -delta_H -94.0124 kJ/mol # Calculated enthalpy of reaction NO2(g) -# Enthalpy of formation: 33.154 kJ/mol + -delta_H -94.0124 kJ/mol # Calculated enthalpy of reaction NO2(g) +# Enthalpy of formation: 33.154 kJ/mol -analytic 9.4389e+1 -2.7511e-1 -1.6783e+4 2.1127e+1 -2.6191e+2 # -Range: 0-300 Na(g) Na + H+ + 0.25 O2 = 0.5 H2O + Na+ log_k 80.864 - -delta_H -487.685 kJ/mol # Calculated enthalpy of reaction Na(g) -# Enthalpy of formation: 107.5 kJ/mol + -delta_H -487.685 kJ/mol # Calculated enthalpy of reaction Na(g) +# Enthalpy of formation: 107.5 kJ/mol -analytic -6.0156e+0 2.4712e-3 2.5682e+4 0e+0 0e+0 # -Range: 0-200 Ne(g) Ne = Ne log_k -3.3462 - -delta_H -3.64008 kJ/mol # Calculated enthalpy of reaction Ne(g) -# Enthalpy of formation: 0 kcal/mol + -delta_H -3.64008 kJ/mol # Calculated enthalpy of reaction Ne(g) +# Enthalpy of formation: 0 kcal/mol -analytic -6.5169e+0 6.3991e-3 0e+0 0e+0 1.1271e+5 # -Range: 0-300 O2(g) O2 = O2 log_k -2.8983 - -delta_H -12.1336 kJ/mol # Calculated enthalpy of reaction O2(g) -# Enthalpy of formation: 0 kcal/mol + -delta_H -12.1336 kJ/mol # Calculated enthalpy of reaction O2(g) +# Enthalpy of formation: 0 kcal/mol -analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5 # -Range: 0-300 Pb(g) Pb + 2 H+ + 0.5 O2 = H2O + Pb+2 log_k 75.609 - -delta_H -474.051 kJ/mol # Calculated enthalpy of reaction Pb(g) -# Enthalpy of formation: 195.2 kJ/mol + -delta_H -474.051 kJ/mol # Calculated enthalpy of reaction Pb(g) +# Enthalpy of formation: 195.2 kJ/mol -analytic 2.5752e+1 2.1307e-3 2.3397e+4 -1.1825e+1 3.973e+2 # -Range: 0-200 Rb(g) Rb + H+ + 0.25 O2 = 0.5 H2O + Rb+ log_k 80.4976 - -delta_H -471.909 kJ/mol # Calculated enthalpy of reaction Rb(g) -# Enthalpy of formation: 80.9 kJ/mol + -delta_H -471.909 kJ/mol # Calculated enthalpy of reaction Rb(g) +# Enthalpy of formation: 80.9 kJ/mol -analytic 2.6839e+1 5.9775e-3 2.372e+4 -1.1189e+1 4.0279e+2 # -Range: 0-200 Rn(g) Rn = Rn log_k -2.0451 - -delta_H -20.92 kJ/mol # Calculated enthalpy of reaction Rn(g) -# Enthalpy of formation: 0 kcal/mol + -delta_H -20.92 kJ/mol # Calculated enthalpy of reaction Rn(g) +# Enthalpy of formation: 0 kcal/mol -analytic -3.0258e+1 4.9893e-3 1.4118e+2 8.8798e+0 3.8095e+5 # -Range: 0-300 RuCl3(g) RuCl3 = Ru+3 + 3 Cl- log_k 41.5503 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3(g) -# Enthalpy of formation: 16.84 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3(g) +# Enthalpy of formation: 16.84 kJ/mol RuO3(g) RuO3 + H2O = RuO4-2 + 2 H+ log_k 2.3859 - -delta_H -100.369 kJ/mol # Calculated enthalpy of reaction RuO3(g) -# Enthalpy of formation: -70.868 kJ/mol + -delta_H -100.369 kJ/mol # Calculated enthalpy of reaction RuO3(g) +# Enthalpy of formation: -70.868 kJ/mol -analytic 1.1106e+2 1.7191e-2 6.8526e+2 -4.6922e+1 1.1598e+1 # -Range: 0-200 S2(g) S2 + 2 H2O = 0.5 SO4-2 + 1.5 HS- + 2.5 H+ log_k -7.1449 - -delta_H -35.656 kJ/mol # Calculated enthalpy of reaction S2(g) -# Enthalpy of formation: 30.681 kcal/mol + -delta_H -35.656 kJ/mol # Calculated enthalpy of reaction S2(g) +# Enthalpy of formation: 30.681 kcal/mol -analytic -1.8815e+2 -7.7069e-2 4.8816e+3 7.5802e+1 7.6228e+1 # -Range: 0-300 SO2(g) - SO2 = SO2 - log_k 0.17 - -delta_H 0 # Not possible to calculate enthalpy of reaction SO2(g) -# Enthalpy of formation: 0 kcal/mol - -analytic -2.0205e+1 2.8861e-3 1.4862e+3 5.2958e+0 1.2721e+5 + SO2 = SO2 + log_k 0.17 + -delta_H 0 # Not possible to calculate enthalpy of reaction SO2(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -2.0205e+1 2.8861e-3 1.4862e+3 5.2958e+0 1.2721e+5 # -Range: 0-300 Si(g) Si + O2 = SiO2 log_k 219.9509 - -delta_H -1315.57 kJ/mol # Calculated enthalpy of reaction Si(g) -# Enthalpy of formation: 450 kJ/mol + -delta_H -1315.57 kJ/mol # Calculated enthalpy of reaction Si(g) +# Enthalpy of formation: 450 kJ/mol -analytic 4.1998e+2 8.0113e-2 5.4468e+4 -1.6433e+2 9.248e+2 # -Range: 0-200 SiF4(g) SiF4 + 2 H2O = SiO2 + 4 F- + 4 H+ log_k -15.1931 - -delta_H -32.4123 kJ/mol # Calculated enthalpy of reaction SiF4(g) -# Enthalpy of formation: -1615 kJ/mol + -delta_H -32.4123 kJ/mol # Calculated enthalpy of reaction SiF4(g) +# Enthalpy of formation: -1615 kJ/mol -analytic 3.4941e+2 3.3668e-2 -1.278e+4 -1.341e+2 -2.1714e+2 # -Range: 0-200 Sn(g) Sn + 2 H+ + 0.5 O2 = H2O + Sn+2 log_k 94.5019 - -delta_H -589.758 kJ/mol # Calculated enthalpy of reaction Sn(g) -# Enthalpy of formation: 301.2 kJ/mol + -delta_H -589.758 kJ/mol # Calculated enthalpy of reaction Sn(g) +# Enthalpy of formation: 301.2 kJ/mol -analytic 1.4875e+1 -5.6877e-5 2.9728e+4 -8.1131e+0 5.0482e+2 # -Range: 0-200 Tc2O7(g) Tc2O7 + H2O = 2 H+ + 2 TcO4- log_k 21.3593 - -delta_H -158.131 kJ/mol # Calculated enthalpy of reaction Tc2O7(g) -# Enthalpy of formation: -988.569 kJ/mol + -delta_H -158.131 kJ/mol # Calculated enthalpy of reaction Tc2O7(g) +# Enthalpy of formation: -988.569 kJ/mol -analytic 7.414e+1 1.5668e-2 5.636e+3 -3.086e+1 9.5682e+1 # -Range: 0-200 Th(g) Th + 4 H+ + O2 = Th+4 + 2 H2O log_k 307.8413 - -delta_H -1930.56 kJ/mol # Calculated enthalpy of reaction Th(g) -# Enthalpy of formation: 602 kJ/mol + -delta_H -1930.56 kJ/mol # Calculated enthalpy of reaction Th(g) +# Enthalpy of formation: 602 kJ/mol -analytic 1.8496e+1 2.7318e-3 9.8807e+4 -1.7332e+1 1.6779e+3 # -Range: 0-200 Ti(g) Ti + 2 H2O + O2 = Ti(OH)4 log_k 224.351 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ti(g) -# Enthalpy of formation: 473 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti(g) +# Enthalpy of formation: 473 kJ/mol TiBr4(g) TiBr4 + 4 H2O = Ti(OH)4 + 4 Br- + 4 H+ log_k 36.6695 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4(g) -# Enthalpy of formation: -549.339 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4(g) +# Enthalpy of formation: -549.339 kJ/mol TiCl4(g) TiCl4 + 4 H2O = Ti(OH)4 + 4 Cl- + 4 H+ log_k 28.0518 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl4(g) -# Enthalpy of formation: -763.2 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl4(g) +# Enthalpy of formation: -763.2 kJ/mol TiO(g) TiO + 2 H2O + 0.5 O2 = Ti(OH)4 log_k 145.5711 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiO(g) -# Enthalpy of formation: 17.144 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TiO(g) +# Enthalpy of formation: 17.144 kJ/mol U(g) U + 2 H+ + 1.5 O2 = H2O + UO2+2 log_k 298.3441 - -delta_H -1819.64 kJ/mol # Calculated enthalpy of reaction U(g) -# Enthalpy of formation: 533 kJ/mol + -delta_H -1819.64 kJ/mol # Calculated enthalpy of reaction U(g) +# Enthalpy of formation: 533 kJ/mol -analytic 3.7536e+1 -6.3804e-3 9.2048e+4 -1.8614e+1 1.4363e+3 # -Range: 0-300 U2Cl10(g) U2Cl10 + 4 H2O = 2 UO2+ + 8 H+ + 10 Cl- log_k 82.7621 - -delta_H -609.798 kJ/mol # Calculated enthalpy of reaction U2Cl10(g) -# Enthalpy of formation: -1967.9 kJ/mol + -delta_H -609.798 kJ/mol # Calculated enthalpy of reaction U2Cl10(g) +# Enthalpy of formation: -1967.9 kJ/mol -analytic -7.5513e+2 -3.007e-1 4.5824e+4 3.1267e+2 7.1526e+2 # -Range: 0-300 U2Cl8(g) U2Cl8 = 2 U+4 + 8 Cl- log_k 82.4059 - -delta_H -769.437 kJ/mol # Calculated enthalpy of reaction U2Cl8(g) -# Enthalpy of formation: -1749.6 kJ/mol + -delta_H -769.437 kJ/mol # Calculated enthalpy of reaction U2Cl8(g) +# Enthalpy of formation: -1749.6 kJ/mol -analytic -7.4441e+2 -2.6943e-1 5.4358e+4 2.9287e+2 8.4843e+2 # -Range: 0-300 U2F10(g) U2F10 + 4 H2O = 2 UO2+ + 8 H+ + 10 F- log_k -12.2888 - -delta_H -239.377 kJ/mol # Calculated enthalpy of reaction U2F10(g) -# Enthalpy of formation: -4021 kJ/mol + -delta_H -239.377 kJ/mol # Calculated enthalpy of reaction U2F10(g) +# Enthalpy of formation: -4021 kJ/mol -analytic -9.1542e+2 -3.204e-1 3.1047e+4 3.6143e+2 4.8473e+2 # -Range: 0-300 UBr(g) UBr + O2 = Br- + UO2+ log_k 224.8412 - -delta_H -1381.5 kJ/mol # Calculated enthalpy of reaction UBr(g) -# Enthalpy of formation: 247 kJ/mol + -delta_H -1381.5 kJ/mol # Calculated enthalpy of reaction UBr(g) +# Enthalpy of formation: 247 kJ/mol -analytic -3.1193e+2 -6.3059e-2 8.7633e+4 1.1032e+2 -1.0104e+6 # -Range: 0-300 UBr2(g) UBr2 + O2 = UO2+2 + 2 Br- log_k 192.6278 - -delta_H -1218.87 kJ/mol # Calculated enthalpy of reaction UBr2(g) -# Enthalpy of formation: -31 kJ/mol + -delta_H -1218.87 kJ/mol # Calculated enthalpy of reaction UBr2(g) +# Enthalpy of formation: -31 kJ/mol -analytic -1.2277e+2 -6.4613e-2 6.4196e+4 4.8209e+1 1.0018e+3 # -Range: 0-300 UBr3(g) UBr3 = U+3 + 3 Br- log_k 67.8918 - -delta_H -489.61 kJ/mol # Calculated enthalpy of reaction UBr3(g) -# Enthalpy of formation: -364 kJ/mol + -delta_H -489.61 kJ/mol # Calculated enthalpy of reaction UBr3(g) +# Enthalpy of formation: -364 kJ/mol -analytic -2.5784e+2 -9.7583e-2 3.0225e+4 1.024e+2 4.7171e+2 # -Range: 0-300 UBr4(g) UBr4 = U+4 + 4 Br- log_k 54.2926 - -delta_H -467.113 kJ/mol # Calculated enthalpy of reaction UBr4(g) -# Enthalpy of formation: -610.1 kJ/mol + -delta_H -467.113 kJ/mol # Calculated enthalpy of reaction UBr4(g) +# Enthalpy of formation: -610.1 kJ/mol -analytic -3.5205e+2 -1.2867e-1 3.0898e+4 1.3781e+2 4.8223e+2 # -Range: 0-300 UBr5(g) UBr5 + 2 H2O = UO2+ + 4 H+ + 5 Br- log_k 61.4272 - -delta_H -423.222 kJ/mol # Calculated enthalpy of reaction UBr5(g) -# Enthalpy of formation: -637.745 kJ/mol + -delta_H -423.222 kJ/mol # Calculated enthalpy of reaction UBr5(g) +# Enthalpy of formation: -637.745 kJ/mol -analytic -3.4693e+2 -1.4298e-1 2.8151e+4 1.4406e+2 4.3938e+2 # -Range: 0-300 UCl(g) UCl + O2 = Cl- + UO2+ log_k 221.7887 - -delta_H -1368.27 kJ/mol # Calculated enthalpy of reaction UCl(g) -# Enthalpy of formation: 188.2 kJ/mol + -delta_H -1368.27 kJ/mol # Calculated enthalpy of reaction UCl(g) +# Enthalpy of formation: 188.2 kJ/mol -analytic -4.1941e+1 -2.7879e-2 7.08e+4 1.3954e+1 1.1048e+3 # -Range: 0-300 UCl2(g) UCl2 + O2 = UO2+2 + 2 Cl- log_k 183.7912 - -delta_H -1178.03 kJ/mol # Calculated enthalpy of reaction UCl2(g) -# Enthalpy of formation: -163 kJ/mol + -delta_H -1178.03 kJ/mol # Calculated enthalpy of reaction UCl2(g) +# Enthalpy of formation: -163 kJ/mol -analytic -1.3677e+2 -6.7829e-2 6.2413e+4 5.31e+1 9.7394e+2 # -Range: 0-300 UCl3(g) UCl3 = U+3 + 3 Cl- log_k 58.6335 - -delta_H -453.239 kJ/mol # Calculated enthalpy of reaction UCl3(g) -# Enthalpy of formation: -537.1 kJ/mol + -delta_H -453.239 kJ/mol # Calculated enthalpy of reaction UCl3(g) +# Enthalpy of formation: -537.1 kJ/mol -analytic -2.7942e+2 -1.0243e-1 2.8859e+4 1.0982e+2 4.504e+2 # -Range: 0-300 UCl4(g) UCl4 = U+4 + 4 Cl- log_k 46.3988 - -delta_H -441.419 kJ/mol # Calculated enthalpy of reaction UCl4(g) -# Enthalpy of formation: -818.1 kJ/mol + -delta_H -441.419 kJ/mol # Calculated enthalpy of reaction UCl4(g) +# Enthalpy of formation: -818.1 kJ/mol -analytic -3.7971e+2 -1.3504e-1 3.0243e+4 1.4746e+2 4.7202e+2 # -Range: 0-300 UCl5(g) UCl5 + 2 H2O = UO2+ + 4 H+ + 5 Cl- log_k 54.5311 - -delta_H -406.349 kJ/mol # Calculated enthalpy of reaction UCl5(g) -# Enthalpy of formation: -882.5 kJ/mol + -delta_H -406.349 kJ/mol # Calculated enthalpy of reaction UCl5(g) +# Enthalpy of formation: -882.5 kJ/mol -analytic -3.8234e+2 -1.5109e-1 2.817e+4 1.5654e+2 4.3968e+2 # -Range: 0-300 UCl6(g) UCl6 + 2 H2O = UO2+2 + 4 H+ + 6 Cl- log_k 63.4791 - -delta_H -462.301 kJ/mol # Calculated enthalpy of reaction UCl6(g) -# Enthalpy of formation: -987.5 kJ/mol + -delta_H -462.301 kJ/mol # Calculated enthalpy of reaction UCl6(g) +# Enthalpy of formation: -987.5 kJ/mol -analytic -4.7128e+2 -1.9133e-1 3.2528e+4 1.9503e+2 5.0771e+2 # -Range: 0-300 UF(g) UF + O2 = F- + UO2+ log_k 206.2684 - -delta_H -1296.34 kJ/mol # Calculated enthalpy of reaction UF(g) -# Enthalpy of formation: -52 kJ/mol + -delta_H -1296.34 kJ/mol # Calculated enthalpy of reaction UF(g) +# Enthalpy of formation: -52 kJ/mol -analytic -6.1248e+1 -3.036e-2 6.7619e+4 2.0095e+1 1.0551e+3 # -Range: 0-300 UF2(g) UF2 + O2 = UO2+2 + 2 F- log_k 172.3563 - -delta_H -1147.56 kJ/mol # Calculated enthalpy of reaction UF2(g) -# Enthalpy of formation: -530 kJ/mol + -delta_H -1147.56 kJ/mol # Calculated enthalpy of reaction UF2(g) +# Enthalpy of formation: -530 kJ/mol -analytic -4.3462e+2 -1.0881e-1 7.6778e+4 1.5835e+2 -8.8536e+5 # -Range: 0-300 UF3(g) UF3 = U+3 + 3 F- log_k 47.2334 - -delta_H -440.943 kJ/mol # Calculated enthalpy of reaction UF3(g) -# Enthalpy of formation: -1054.2 kJ/mol + -delta_H -440.943 kJ/mol # Calculated enthalpy of reaction UF3(g) +# Enthalpy of formation: -1054.2 kJ/mol -analytic -3.3058e+2 -1.0866e-1 2.9694e+4 1.2551e+2 4.6344e+2 # -Range: 0-300 UF4(g) UF4 = U+4 + 4 F- log_k 14.598 - -delta_H -331.39 kJ/mol # Calculated enthalpy of reaction UF4(g) -# Enthalpy of formation: -1601.2 kJ/mol + -delta_H -331.39 kJ/mol # Calculated enthalpy of reaction UF4(g) +# Enthalpy of formation: -1601.2 kJ/mol -analytic -4.4692e+2 -1.4314e-1 2.6427e+4 1.6791e+2 4.125e+2 # -Range: 0-300 UF5(g) UF5 + 2 H2O = UO2+ + 4 H+ + 5 F- log_k 6.3801 - -delta_H -220.188 kJ/mol # Calculated enthalpy of reaction UF5(g) -# Enthalpy of formation: -1910 kJ/mol + -delta_H -220.188 kJ/mol # Calculated enthalpy of reaction UF5(g) +# Enthalpy of formation: -1910 kJ/mol -analytic -4.6981e+2 -1.6177e-1 2.0986e+4 1.8345e+2 3.276e+2 # -Range: 0-300 UF6(g) UF6 + 2 H2O = UO2+2 + 4 H+ + 6 F- log_k 18.2536 - -delta_H -310.809 kJ/mol # Calculated enthalpy of reaction UF6(g) -# Enthalpy of formation: -2148.6 kJ/mol + -delta_H -310.809 kJ/mol # Calculated enthalpy of reaction UF6(g) +# Enthalpy of formation: -2148.6 kJ/mol -analytic -5.7661e+2 -2.0409e-1 2.768e+4 2.2743e+2 4.3209e+2 # -Range: 0-300 UI(g) UI + O2 = I- + UO2+ log_k 230.8161 - -delta_H -1410.9 kJ/mol # Calculated enthalpy of reaction UI(g) -# Enthalpy of formation: 341 kJ/mol + -delta_H -1410.9 kJ/mol # Calculated enthalpy of reaction UI(g) +# Enthalpy of formation: 341 kJ/mol -analytic -3.5819e+1 -2.6631e-2 7.2899e+4 1.2133e+1 1.1375e+3 # -Range: 0-300 UI2(g) UI2 + O2 = UO2+2 + 2 I- log_k 194.5395 - -delta_H -1220.67 kJ/mol # Calculated enthalpy of reaction UI2(g) -# Enthalpy of formation: 100 kJ/mol + -delta_H -1220.67 kJ/mol # Calculated enthalpy of reaction UI2(g) +# Enthalpy of formation: 100 kJ/mol -analytic -3.3543e+2 -9.5116e-2 7.6218e+4 1.2543e+2 -6.8683e+5 # -Range: 0-300 UI3(g) UI3 = U+3 + 3 I- log_k 75.6033 - -delta_H -519.807 kJ/mol # Calculated enthalpy of reaction UI3(g) -# Enthalpy of formation: -140 kJ/mol + -delta_H -519.807 kJ/mol # Calculated enthalpy of reaction UI3(g) +# Enthalpy of formation: -140 kJ/mol -analytic -2.6095e+2 -9.8782e-2 3.1972e+4 1.0456e+2 4.9897e+2 # -Range: 0-300 UI4(g) UI4 = U+4 + 4 I- log_k 64.3272 - -delta_H -510.01 kJ/mol # Calculated enthalpy of reaction UI4(g) -# Enthalpy of formation: -308.8 kJ/mol + -delta_H -510.01 kJ/mol # Calculated enthalpy of reaction UI4(g) +# Enthalpy of formation: -308.8 kJ/mol -analytic -3.5645e+2 -1.3022e-1 3.3347e+4 1.4051e+2 5.2046e+2 # -Range: 0-300 UO(g) UO + 2 H+ + O2 = H2O + UO2+2 log_k 211.6585 - -delta_H -1323.2 kJ/mol # Calculated enthalpy of reaction UO(g) -# Enthalpy of formation: 30.5 kJ/mol + -delta_H -1323.2 kJ/mol # Calculated enthalpy of reaction UO(g) +# Enthalpy of formation: 30.5 kJ/mol -analytic -1.8007e+2 -3.1985e-2 7.8469e+4 5.8892e+1 -6.8071e+5 # -Range: 0-300 UO2(g) UO2 + 2 H+ + 0.5 O2 = H2O + UO2+2 log_k 125.6027 - -delta_H -820.972 kJ/mol # Calculated enthalpy of reaction UO2(g) -# Enthalpy of formation: -477.8 kJ/mol + -delta_H -820.972 kJ/mol # Calculated enthalpy of reaction UO2(g) +# Enthalpy of formation: -477.8 kJ/mol -analytic -5.2789e+0 -3.5754e-3 4.2074e+4 -3.7117e+0 6.5653e+2 # -Range: 0-300 UO2Cl2(g) UO2Cl2 = UO2+2 + 2 Cl- log_k 47.963 - -delta_H -381.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2(g) -# Enthalpy of formation: -971.6 kJ/mol + -delta_H -381.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2(g) +# Enthalpy of formation: -971.6 kJ/mol -analytic -1.8035e+2 -6.5574e-2 2.3064e+4 6.8894e+1 3.5994e+2 # -Range: 0-300 UO2F2(g) UO2F2 = UO2+2 + 2 F- log_k 34.6675 - -delta_H -337.195 kJ/mol # Calculated enthalpy of reaction UO2F2(g) -# Enthalpy of formation: -1352.5 kJ/mol + -delta_H -337.195 kJ/mol # Calculated enthalpy of reaction UO2F2(g) +# Enthalpy of formation: -1352.5 kJ/mol -analytic -2.1498e+2 -6.9882e-2 2.1774e+4 7.978e+1 3.3983e+2 # -Range: 0-300 UO3(g) UO3 + 2 H+ = H2O + UO2+2 log_k 70.948 - -delta_H -505.638 kJ/mol # Calculated enthalpy of reaction UO3(g) -# Enthalpy of formation: -799.2 kJ/mol + -delta_H -505.638 kJ/mol # Calculated enthalpy of reaction UO3(g) +# Enthalpy of formation: -799.2 kJ/mol -analytic -3.282e+1 -2.6807e-3 2.6914e+4 5.7767e+0 4.1997e+2 # -Range: 0-300 UOF4(g) UOF4 + H2O = UO2+2 + 2 H+ + 4 F- log_k 24.2848 - -delta_H -312.552 kJ/mol # Calculated enthalpy of reaction UOF4(g) -# Enthalpy of formation: -1762 kJ/mol + -delta_H -312.552 kJ/mol # Calculated enthalpy of reaction UOF4(g) +# Enthalpy of formation: -1762 kJ/mol -analytic -3.9592e+2 -1.3699e-1 2.4127e+4 1.5359e+2 3.766e+2 # -Range: 0-300 Xe(g) Xe = Xe log_k -2.364 - -delta_H -18.8698 kJ/mol # Calculated enthalpy of reaction Xe(g) -# Enthalpy of formation: 0 kcal/mol + -delta_H -18.8698 kJ/mol # Calculated enthalpy of reaction Xe(g) +# Enthalpy of formation: 0 kcal/mol -analytic -2.0636e+1 5.1389e-3 2.049e+2 5.1913e+0 2.8556e+5 # -Range: 0-300 Zn(g) Zn + 2 H+ + 0.5 O2 = H2O + Zn+2 log_k 85.414 - -delta_H -563.557 kJ/mol # Calculated enthalpy of reaction Zn(g) -# Enthalpy of formation: 130.4 kJ/mol + -delta_H -563.557 kJ/mol # Calculated enthalpy of reaction Zn(g) +# Enthalpy of formation: 130.4 kJ/mol -analytic -1.0898e+1 -3.9871e-3 2.9068e+4 0e+0 0e+0 # -Range: 0-200 Zr(g) Zr + 4 H+ + O2 = Zr+4 + 2 H2O log_k 277.1324 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(g) -# Enthalpy of formation: 608.948 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(g) +# Enthalpy of formation: 608.948 kJ/mol ZrF4(g) ZrF4 = Zr+4 + 4 F- log_k 142.9515 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(g) -# Enthalpy of formation: -858.24 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(g) +# Enthalpy of formation: -858.24 kJ/mol EXCHANGE_MASTER_SPECIES X X- diff --git a/minteq.dat b/minteq.dat index 2a356840..34ce6726 100644 --- a/minteq.dat +++ b/minteq.dat @@ -7,125 +7,125 @@ SOLUTION_MASTER_SPECIES ####################################################### # essential definitions ####################################################### -Alkalinity CO3-2 2 61.0173 61.0173 -E e- 1 0 0 -H H+ -1 1.008 1.008 -H(0) H2 0 1.008 -H(1) H+ -1 1.008 -O H2O 0 16 16 -O(-2) H2O 0 16 16 -O(0) O2 0 16 16 +Alkalinity CO3-2 2 61.0173 61.0173 +E e- 1 0 0 +H H+ -1 1.008 1.008 +H(0) H2 0 1.008 +H(1) H+ -1 1.008 +O H2O 0 16 16 +O(-2) H2O 0 16 16 +O(0) O2 0 16 16 ####################################################### -Ag Ag+ 0 107.868 107.868 -Al Al+3 0 26.9815 26.9815 -As H3AsO4 -1 74.9216 74.9216 -As(+3) H3AsO3 0 74.9216 -As(+5) H3AsO4 -1 74.9216 -B H3BO3 0 10.81 10.81 -Ba Ba+2 0 137.34 137.34 -Be Be+2 0 9.0122 9.0122 -Br Br- 0 79.904 79.904 -C CO3-2 2 61.0173 12.0111 -C(+4) CO3-2 2 61.0173 -#C(-4) CH4 0.0 16.042 -Cyanide Cyanide- 0 26.018 26.018 -Cyanate Cyanate- 0 42.017 42.017 -#DOM DOM-2.8 0 0 0 -#ClIG2 ClIG2 0 0 0 -Ca Ca+2 0 40.08 40.08 -Cd Cd+2 0 112.399 112.399 -Cl Cl- 0 35.453 35.453 -Cr CrO4-2 1 51.996 51.996 -Cr(2) Cr+2 0 51.996 -Cr(3) Cr(OH)2+ 1 51.996 -Cr(6) CrO4-2 1 51.996 -Cu Cu+2 0 63.546 63.546 -Cu(1) Cu+ 0 63.546 -Cu(2) Cu+2 0 63.546 -F F- 0 18.9984 18.9984 -Fe Fe+3 0 55.847 55.847 -Fe(+2) Fe+2 0 55.847 -Fe(+3) Fe+3 -2 55.847 -Hg Hg(OH)2 0 200.59 200.59 -Hg(2) Hg(OH)2 0 200.59 -Hg(1) Hg2+2 0 200.59 -Hg(0) Hg 0 200.59 -I I- 0 126.904 126.904 -K K+ 0 39.102 39.102 -Li Li+ 0 6.939 6.939 -Mg Mg+2 0 24.312 24.312 -Mn Mn+3 0 54.938 54.938 -Mn(2) Mn+2 0 54.938 -Mn(3) Mn+3 0 54.938 -Mn(6) MnO4-2 0 54.938 -Mn(7) MnO4- 0 54.938 -N NO3- 0 14.0067 14.0067 -N(-3) NH4+ 0 14.0067 -#N(0) N2 0.0 14.0067 -N(+3) NO2- 0 14.0067 -N(+5) NO3- 0 14.0067 -Na Na+ 0 22.9898 22.9898 -Ni Ni+2 0 58.71 58.71 -P PO4-3 2 30.9738 30.9738 -Pb Pb+2 0 207.19 207.19 -Rb Rb+ 0 85.4699 85.4699 -S SO4-2 0 96.0616 32.064 -S(-2) HS- 1 32.064 -S(6) SO4-2 0 96.0616 -Sb Sb(OH)6- 0 Sb 121.75 -Sb(3) Sb(OH)3 0 Sb -Sb(5) Sb(OH)6- 0 Sb -Se SeO4-2 0 78.96 78.96 -Se(-2) HSe- 0 78.96 -Se(4) SeO3-2 0 78.96 -Se(6) SeO4-2 0 78.96 -Si H4SiO4 0 96.1155 28.0843 -Sr Sr+2 0 87.62 87.62 -Tl Tl(OH)3 0 204.37 204.37 -Tl(1) Tl+ 0 204.37 -Tl(3) Tl(OH)3 0 204.37 -U UO2+2 0 238.029 238.029 -U(3) U+3 0 238.029 -U(4) U+4 0 238.029 -U(5) UO2+ 0 238.029 -U(6) UO2+2 0 238.029 -V VO2+ -2 50.94 50.94 -V(2) V+2 0 50.94 -V(3) V+3 -3 50.94 -V(4) VO+2 0 50.94 -V(5) VO2+ -2 50.94 -Zn Zn+2 0 65.37 65.37 -Benzoate Benzoate- 0 121.12 121.12 -Para_acetate Para_acetate- 1 134.14 134.14 -Isophthalate Isophthalate-2 1 164.12 164.12 -Diethylamine Diethylamine 0 73 73 -Nbutylamine Nbutylamine 1 73 73 -Methylamine Methylamine 1 31.018 31.018 -Dimethylamine Dimethylamine 1 45.028 45.028 -Tributylphosphate Tributylphosphate 0 265.97 265.97 -Hexylamine Hexylamine 1 101 101 -Ethylenediamine Ethylenediamine 2 60.12 60.12 -Npropylamine Npropylamine 1 59.04 59.04 -Isopropylamine Isopropylamine 1 59.04 59.04 -Trimethylamine Trimethylamine 1 59.04 59.04 -Citrate Citrate-3 2 189.06 189.06 -Nta Nta-3 1 188.06 188.06 -Edta Edta-4 2 276 276 -Propanoate Propanoate- 1 73.032 73.032 -Butanoate Butanoate- 0 87.043 87.043 -Isobutyrate Isobutyrate- 1 87.043 87.043 -Two_methylpyridine Two_methylpyridine 1 94 94 -Three_methylpyridine Three_methylpyridine 1 94 94 -Four_methylpyridine Four_methylpyridine 1 94 94 -Formate Formate- 0 45.02 45.02 -Isovalerate Isovalerate- 1 101.13 101.13 -Valerate Valerate- 1 101.13 101.13 -Acetate Acetate- 1 59.05 59.05 -Tartrate Tartrate-2 0 148.09 148.09 -Glycine Glycine- 1 74.07 74.07 -Salicylate Salicylate-2 1 136.12 136.12 -Glutamate Glutamate-2 1 145.13 145.13 -Phthalate Phthalate-2 1 164.13 164.13 +Ag Ag+ 0 107.868 107.868 +Al Al+3 0 26.9815 26.9815 +As H3AsO4 -1 74.9216 74.9216 +As(+3) H3AsO3 0 74.9216 +As(+5) H3AsO4 -1 74.9216 +B H3BO3 0 10.81 10.81 +Ba Ba+2 0 137.34 137.34 +Be Be+2 0 9.0122 9.0122 +Br Br- 0 79.904 79.904 +C CO3-2 2 61.0173 12.0111 +C(+4) CO3-2 2 61.0173 +#C(-4) CH4 0.0 16.042 +Cyanide Cyanide- 0 26.018 26.018 +Cyanate Cyanate- 0 42.017 42.017 +#DOM DOM-2.8 0 0 0 +#ClIG2 ClIG2 0 0 0 +Ca Ca+2 0 40.08 40.08 +Cd Cd+2 0 112.399 112.399 +Cl Cl- 0 35.453 35.453 +Cr CrO4-2 1 51.996 51.996 +Cr(2) Cr+2 0 51.996 +Cr(3) Cr(OH)2+ 1 51.996 +Cr(6) CrO4-2 1 51.996 +Cu Cu+2 0 63.546 63.546 +Cu(1) Cu+ 0 63.546 +Cu(2) Cu+2 0 63.546 +F F- 0 18.9984 18.9984 +Fe Fe+3 0 55.847 55.847 +Fe(+2) Fe+2 0 55.847 +Fe(+3) Fe+3 -2 55.847 +Hg Hg(OH)2 0 200.59 200.59 +Hg(2) Hg(OH)2 0 200.59 +Hg(1) Hg2+2 0 200.59 +Hg(0) Hg 0 200.59 +I I- 0 126.904 126.904 +K K+ 0 39.102 39.102 +Li Li+ 0 6.939 6.939 +Mg Mg+2 0 24.312 24.312 +Mn Mn+3 0 54.938 54.938 +Mn(2) Mn+2 0 54.938 +Mn(3) Mn+3 0 54.938 +Mn(6) MnO4-2 0 54.938 +Mn(7) MnO4- 0 54.938 +N NO3- 0 14.0067 14.0067 +N(-3) NH4+ 0 14.0067 +#N(0) N2 0.0 14.0067 +N(+3) NO2- 0 14.0067 +N(+5) NO3- 0 14.0067 +Na Na+ 0 22.9898 22.9898 +Ni Ni+2 0 58.71 58.71 +P PO4-3 2 30.9738 30.9738 +Pb Pb+2 0 207.19 207.19 +Rb Rb+ 0 85.4699 85.4699 +S SO4-2 0 96.0616 32.064 +S(-2) HS- 1 32.064 +S(6) SO4-2 0 96.0616 +Sb Sb(OH)6- 0 Sb 121.75 +Sb(3) Sb(OH)3 0 Sb +Sb(5) Sb(OH)6- 0 Sb +Se SeO4-2 0 78.96 78.96 +Se(-2) HSe- 0 78.96 +Se(4) SeO3-2 0 78.96 +Se(6) SeO4-2 0 78.96 +Si H4SiO4 0 96.1155 28.0843 +Sr Sr+2 0 87.62 87.62 +Tl Tl(OH)3 0 204.37 204.37 +Tl(1) Tl+ 0 204.37 +Tl(3) Tl(OH)3 0 204.37 +U UO2+2 0 238.029 238.029 +U(3) U+3 0 238.029 +U(4) U+4 0 238.029 +U(5) UO2+ 0 238.029 +U(6) UO2+2 0 238.029 +V VO2+ -2 50.94 50.94 +V(2) V+2 0 50.94 +V(3) V+3 -3 50.94 +V(4) VO+2 0 50.94 +V(5) VO2+ -2 50.94 +Zn Zn+2 0 65.37 65.37 +Benzoate Benzoate- 0 121.12 121.12 +Para_acetate Para_acetate- 1 134.14 134.14 +Isophthalate Isophthalate-2 1 164.12 164.12 +Diethylamine Diethylamine 0 73 73 +Nbutylamine Nbutylamine 1 73 73 +Methylamine Methylamine 1 31.018 31.018 +Dimethylamine Dimethylamine 1 45.028 45.028 +Tributylphosphate Tributylphosphate 0 265.97 265.97 +Hexylamine Hexylamine 1 101 101 +Ethylenediamine Ethylenediamine 2 60.12 60.12 +Npropylamine Npropylamine 1 59.04 59.04 +Isopropylamine Isopropylamine 1 59.04 59.04 +Trimethylamine Trimethylamine 1 59.04 59.04 +Citrate Citrate-3 2 189.06 189.06 +Nta Nta-3 1 188.06 188.06 +Edta Edta-4 2 276 276 +Propanoate Propanoate- 1 73.032 73.032 +Butanoate Butanoate- 0 87.043 87.043 +Isobutyrate Isobutyrate- 1 87.043 87.043 +Two_methylpyridine Two_methylpyridine 1 94 94 +Three_methylpyridine Three_methylpyridine 1 94 94 +Four_methylpyridine Four_methylpyridine 1 94 94 +Formate Formate- 0 45.02 45.02 +Isovalerate Isovalerate- 1 101.13 101.13 +Valerate Valerate- 1 101.13 101.13 +Acetate Acetate- 1 59.05 59.05 +Tartrate Tartrate-2 0 148.09 148.09 +Glycine Glycine- 1 74.07 74.07 +Salicylate Salicylate-2 1 136.12 136.12 +Glutamate Glutamate-2 1 145.13 145.13 +Phthalate Phthalate-2 1 164.13 164.13 SOLUTION_SPECIES ####################################################### # essential definitions @@ -3691,12 +3691,12 @@ Greigite delta_h -0 kcal Gypsum CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O -# # Log K gives too small a solubility < 10 mmol/L -# # D. Parkhurst 7/13/09, Replacing log K with minteq version 4 log K +# # Log K gives too small a solubility < 10 mmol/L +# # D. Parkhurst 7/13/09, Replacing log K with minteq version 4 log K # log_k -4.848 # delta_h 0.261 kcal - log_k -4.61 - delta_h 1 kJ + log_k -4.61 + delta_h 1 kJ Halite NaCl = Na+ + Cl- diff --git a/minteq.v4.dat b/minteq.v4.dat index 3e81fd8f..cae290fa 100644 --- a/minteq.v4.dat +++ b/minteq.v4.dat @@ -4,453 +4,453 @@ # $Id: minteq.v4.dat 11091 2016-04-21 15:20:05Z dlpark $ SOLUTION_MASTER_SPECIES -Alkalinity CO3-2 2 HCO3 61.0173 -E e- 1 0 0 -O H2O 0 O 16 -O(-2) H2O 0 O -O(0) O2 0 O -Ag Ag+ 0 Ag 107.868 -Al Al+3 0 Al 26.9815 -As H3AsO4 -1 As 74.9216 -As(3) H3AsO3 0 As -As(5) H3AsO4 -1 As -B H3BO3 0 B 10.81 -Ba Ba+2 0 Ba 137.33 -Be Be+2 0 Be 9.0122 -Br Br- 0 Br 79.904 -C CO3-2 2 CO3 12.0111 -C(4) CO3-2 2 CO3 12.0111 -Cyanide Cyanide- 1 Cyanide 26.0177 -Dom_a Dom_a 0 C 12.0111 -Dom_b Dom_b 0 C 12.0111 -Dom_c Dom_c 0 C 12.0111 -Ca Ca+2 0 Ca 40.078 -Cd Cd+2 0 Cd 112.41 -Cl Cl- 0 Cl 35.453 -Co Co+3 -1 Co 58.9332 -Co(2) Co+2 0 Co -Co(3) Co+3 -1 Co -Cr CrO4-2 1 Cr 51.996 -Cr(2) Cr+2 0 Cr -Cr(3) Cr(OH)2+ 0 Cr -Cr(6) CrO4-2 1 Cr -Cu Cu+2 0 Cu 63.546 -Cu(1) Cu+ 0 Cu -Cu(2) Cu+2 0 Cu -F F- 0 F 18.9984 -Fe Fe+3 -2 Fe 55.847 -Fe(2) Fe+2 0 Fe -Fe(3) Fe+3 -2 Fe -H H+ -1 H 1.0079 -H(0) H2 0 H -H(1) H+ -1 H -Hg Hg(OH)2 0 Hg 200.59 -Hg(0) Hg 0 Hg -Hg(1) Hg2+2 0 Hg -Hg(2) Hg(OH)2 0 Hg -I I- 0 I 126.904 -K K+ 0 K 39.0983 -Li Li+ 0 Li 6.941 -Mg Mg+2 0 Mg 24.305 -Mn Mn+3 0 Mn 54.938 -Mn(2) Mn+2 0 Mn -Mn(3) Mn+3 0 Mn -Mn(6) MnO4-2 0 Mn -Mn(7) MnO4- 0 Mn -Mo MoO4-2 0 Mo 95.94 -N NO3- 0 N 14.0067 -N(-3) NH4+ 0 N -N(3) NO2- 0 N -N(5) NO3- 0 N -Na Na+ 0 Na 22.9898 -Ni Ni+2 0 Ni 58.69 -P PO4-3 2 P 30.9738 -Pb Pb+2 0 Pb 207.2 -S SO4-2 0 SO4 32.066 -S(-2) HS- 1 S -#S(0) S 0.0 S -S(6) SO4-2 0 SO4 -Sb Sb(OH)6- 0 Sb 121.75 -Sb(3) Sb(OH)3 0 Sb -Sb(5) Sb(OH)6- 0 Sb -Se SeO4-2 0 Se 78.96 -Se(-2) HSe- 0 Se -Se(4) HSeO3- 0 Se -Se(6) SeO4-2 0 Se -Si H4SiO4 0 SiO2 28.0843 -Sn Sn(OH)6-2 0 Sn 118.71 -Sn(2) Sn(OH)2 0 Sn -Sn(4) Sn(OH)6-2 0 Sn -Sr Sr+2 0 Sr 87.62 -Tl Tl(OH)3 0 Tl 204.383 -Tl(1) Tl+ 0 Tl -Tl(3) Tl(OH)3 0 Tl -U UO2+2 0 U 238.029 -U(3) U+3 0 U -U(4) U+4 -4 U -U(5) UO2+ 0 U -U(6) UO2+2 0 U -V VO2+ -2 V 50.94 -V(2) V+2 0 V -V(3) V+3 -3 V -V(4) VO+2 0 V -V(5) VO2+ -2 V -Zn Zn+2 0 Zn 65.39 -Benzoate Benzoate- 0 121.116 121.116 -Phenylacetate Phenylacetate- 0 135.142 135.142 -Isophthalate Isophthalate-2 0 164.117 164.117 -Diethylamine Diethylamine 1 73.138 73.138 -Butylamine Butylamine 1 73.138 73.138 -Methylamine Methylamine 1 31.057 31.057 -Dimethylamine Dimethylamine 1 45.084 45.084 -Hexylamine Hexylamine 1 101.192 101.192 -Ethylenediamine Ethylenediamine 2 60.099 60.099 -Propylamine Propylamine 1 59.111 59.111 -Isopropylamine Isopropylamine 1 59.111 59.111 -Trimethylamine Trimethylamine 1 59.111 59.111 -Citrate Citrate-3 2 189.102 189.102 -Nta Nta-3 1 188.117 188.117 -Edta Edta-4 2 288.214 288.214 -Propionate Propionate- 1 73.072 73.072 -Butyrate Butyrate- 1 87.098 87.098 -Isobutyrate Isobutyrate- 1 87.098 87.098 -Two_picoline Two_picoline 1 93.128 93.128 -Three_picoline Three_picoline 1 93.128 93.128 -Four_picoline Four_picoline 1 93.128 93.128 -Formate Formate- 0 45.018 45.018 -Isovalerate Isovalerate- 1 101.125 101.125 -Valerate Valerate- 1 101.125 101.125 -Acetate Acetate- 1 59.045 59.045 -Tartarate Tartarate-2 0 148.072 148.072 -Glycine Glycine- 1 74.059 74.059 -Salicylate Salicylate-2 1 136.107 136.107 -Glutamate Glutamate-2 1 145.115 145.115 -Phthalate Phthalate-2 1 164.117 164.117 +Alkalinity CO3-2 2 HCO3 61.0173 +E e- 1 0 0 +O H2O 0 O 16 +O(-2) H2O 0 O +O(0) O2 0 O +Ag Ag+ 0 Ag 107.868 +Al Al+3 0 Al 26.9815 +As H3AsO4 -1 As 74.9216 +As(3) H3AsO3 0 As +As(5) H3AsO4 -1 As +B H3BO3 0 B 10.81 +Ba Ba+2 0 Ba 137.33 +Be Be+2 0 Be 9.0122 +Br Br- 0 Br 79.904 +C CO3-2 2 CO3 12.0111 +C(4) CO3-2 2 CO3 12.0111 +Cyanide Cyanide- 1 Cyanide 26.0177 +Dom_a Dom_a 0 C 12.0111 +Dom_b Dom_b 0 C 12.0111 +Dom_c Dom_c 0 C 12.0111 +Ca Ca+2 0 Ca 40.078 +Cd Cd+2 0 Cd 112.41 +Cl Cl- 0 Cl 35.453 +Co Co+3 -1 Co 58.9332 +Co(2) Co+2 0 Co +Co(3) Co+3 -1 Co +Cr CrO4-2 1 Cr 51.996 +Cr(2) Cr+2 0 Cr +Cr(3) Cr(OH)2+ 0 Cr +Cr(6) CrO4-2 1 Cr +Cu Cu+2 0 Cu 63.546 +Cu(1) Cu+ 0 Cu +Cu(2) Cu+2 0 Cu +F F- 0 F 18.9984 +Fe Fe+3 -2 Fe 55.847 +Fe(2) Fe+2 0 Fe +Fe(3) Fe+3 -2 Fe +H H+ -1 H 1.0079 +H(0) H2 0 H +H(1) H+ -1 H +Hg Hg(OH)2 0 Hg 200.59 +Hg(0) Hg 0 Hg +Hg(1) Hg2+2 0 Hg +Hg(2) Hg(OH)2 0 Hg +I I- 0 I 126.904 +K K+ 0 K 39.0983 +Li Li+ 0 Li 6.941 +Mg Mg+2 0 Mg 24.305 +Mn Mn+3 0 Mn 54.938 +Mn(2) Mn+2 0 Mn +Mn(3) Mn+3 0 Mn +Mn(6) MnO4-2 0 Mn +Mn(7) MnO4- 0 Mn +Mo MoO4-2 0 Mo 95.94 +N NO3- 0 N 14.0067 +N(-3) NH4+ 0 N +N(3) NO2- 0 N +N(5) NO3- 0 N +Na Na+ 0 Na 22.9898 +Ni Ni+2 0 Ni 58.69 +P PO4-3 2 P 30.9738 +Pb Pb+2 0 Pb 207.2 +S SO4-2 0 SO4 32.066 +S(-2) HS- 1 S +#S(0) S 0.0 S +S(6) SO4-2 0 SO4 +Sb Sb(OH)6- 0 Sb 121.75 +Sb(3) Sb(OH)3 0 Sb +Sb(5) Sb(OH)6- 0 Sb +Se SeO4-2 0 Se 78.96 +Se(-2) HSe- 0 Se +Se(4) HSeO3- 0 Se +Se(6) SeO4-2 0 Se +Si H4SiO4 0 SiO2 28.0843 +Sn Sn(OH)6-2 0 Sn 118.71 +Sn(2) Sn(OH)2 0 Sn +Sn(4) Sn(OH)6-2 0 Sn +Sr Sr+2 0 Sr 87.62 +Tl Tl(OH)3 0 Tl 204.383 +Tl(1) Tl+ 0 Tl +Tl(3) Tl(OH)3 0 Tl +U UO2+2 0 U 238.029 +U(3) U+3 0 U +U(4) U+4 -4 U +U(5) UO2+ 0 U +U(6) UO2+2 0 U +V VO2+ -2 V 50.94 +V(2) V+2 0 V +V(3) V+3 -3 V +V(4) VO+2 0 V +V(5) VO2+ -2 V +Zn Zn+2 0 Zn 65.39 +Benzoate Benzoate- 0 121.116 121.116 +Phenylacetate Phenylacetate- 0 135.142 135.142 +Isophthalate Isophthalate-2 0 164.117 164.117 +Diethylamine Diethylamine 1 73.138 73.138 +Butylamine Butylamine 1 73.138 73.138 +Methylamine Methylamine 1 31.057 31.057 +Dimethylamine Dimethylamine 1 45.084 45.084 +Hexylamine Hexylamine 1 101.192 101.192 +Ethylenediamine Ethylenediamine 2 60.099 60.099 +Propylamine Propylamine 1 59.111 59.111 +Isopropylamine Isopropylamine 1 59.111 59.111 +Trimethylamine Trimethylamine 1 59.111 59.111 +Citrate Citrate-3 2 189.102 189.102 +Nta Nta-3 1 188.117 188.117 +Edta Edta-4 2 288.214 288.214 +Propionate Propionate- 1 73.072 73.072 +Butyrate Butyrate- 1 87.098 87.098 +Isobutyrate Isobutyrate- 1 87.098 87.098 +Two_picoline Two_picoline 1 93.128 93.128 +Three_picoline Three_picoline 1 93.128 93.128 +Four_picoline Four_picoline 1 93.128 93.128 +Formate Formate- 0 45.018 45.018 +Isovalerate Isovalerate- 1 101.125 101.125 +Valerate Valerate- 1 101.125 101.125 +Acetate Acetate- 1 59.045 59.045 +Tartarate Tartarate-2 0 148.072 148.072 +Glycine Glycine- 1 74.059 74.059 +Salicylate Salicylate-2 1 136.107 136.107 +Glutamate Glutamate-2 1 145.115 145.115 +Phthalate Phthalate-2 1 164.117 164.117 SOLUTION_SPECIES e- = e- - log_k 0 + log_k 0 H2O = H2O - log_k 0 + log_k 0 Ag+ = Ag+ - log_k 0 + log_k 0 Al+3 = Al+3 - log_k 0 + log_k 0 H3AsO4 = H3AsO4 - log_k 0 + log_k 0 H3BO3 = H3BO3 - log_k 0 + log_k 0 Ba+2 = Ba+2 - log_k 0 + log_k 0 Be+2 = Be+2 - log_k 0 + log_k 0 Br- = Br- - log_k 0 + log_k 0 CO3-2 = CO3-2 - log_k 0 + log_k 0 Cyanide- = Cyanide- - log_k 0 + log_k 0 Dom_a = Dom_a - log_k 0 + log_k 0 Dom_b = Dom_b - log_k 0 + log_k 0 Dom_c = Dom_c - log_k 0 + log_k 0 Ca+2 = Ca+2 - log_k 0 + log_k 0 Cd+2 = Cd+2 - log_k 0 + log_k 0 Cl- = Cl- - log_k 0 + log_k 0 Co+3 = Co+3 - log_k 0 + log_k 0 CrO4-2 = CrO4-2 - log_k 0 + log_k 0 Cu+2 = Cu+2 - log_k 0 + log_k 0 F- = F- - log_k 0 + log_k 0 Fe+3 = Fe+3 - log_k 0 + log_k 0 H+ = H+ - log_k 0 + log_k 0 Hg(OH)2 = Hg(OH)2 - log_k 0 + log_k 0 I- = I- - log_k 0 + log_k 0 K+ = K+ - log_k 0 + log_k 0 Li+ = Li+ - log_k 0 + log_k 0 Mg+2 = Mg+2 - log_k 0 + log_k 0 Mn+3 = Mn+3 - log_k 0 + log_k 0 MoO4-2 = MoO4-2 - log_k 0 + log_k 0 NO3- = NO3- - log_k 0 + log_k 0 Na+ = Na+ - log_k 0 + log_k 0 Ni+2 = Ni+2 - log_k 0 + log_k 0 PO4-3 = PO4-3 - log_k 0 + log_k 0 Pb+2 = Pb+2 - log_k 0 + log_k 0 SO4-2 = SO4-2 - log_k 0 + log_k 0 Sb(OH)6- = Sb(OH)6- - log_k 0 + log_k 0 SeO4-2 = SeO4-2 - log_k 0 + log_k 0 H4SiO4 = H4SiO4 - log_k 0 + log_k 0 Sn(OH)6-2 = Sn(OH)6-2 - log_k 0 + log_k 0 Sr+2 = Sr+2 - log_k 0 + log_k 0 Tl(OH)3 = Tl(OH)3 - log_k 0 + log_k 0 UO2+2 = UO2+2 - log_k 0 + log_k 0 VO2+ = VO2+ - log_k 0 + log_k 0 Benzoate- = Benzoate- - log_k 0 + log_k 0 Phenylacetate- = Phenylacetate- - log_k 0 + log_k 0 Isophthalate-2 = Isophthalate-2 - log_k 0 + log_k 0 Zn+2 = Zn+2 - log_k 0 + log_k 0 Diethylamine = Diethylamine - log_k 0 + log_k 0 Butylamine = Butylamine - log_k 0 + log_k 0 Methylamine = Methylamine - log_k 0 + log_k 0 Dimethylamine = Dimethylamine - log_k 0 + log_k 0 Hexylamine = Hexylamine - log_k 0 + log_k 0 Ethylenediamine = Ethylenediamine - log_k 0 + log_k 0 Propylamine = Propylamine - log_k 0 + log_k 0 Isopropylamine = Isopropylamine - log_k 0 + log_k 0 Trimethylamine = Trimethylamine - log_k 0 + log_k 0 Citrate-3 = Citrate-3 - log_k 0 + log_k 0 Nta-3 = Nta-3 - log_k 0 + log_k 0 Edta-4 = Edta-4 - log_k 0 + log_k 0 Propionate- = Propionate- - log_k 0 + log_k 0 Butyrate- = Butyrate- - log_k 0 + log_k 0 Isobutyrate- = Isobutyrate- - log_k 0 + log_k 0 Two_picoline = Two_picoline - log_k 0 + log_k 0 Three_picoline = Three_picoline - log_k 0 + log_k 0 Four_picoline = Four_picoline - log_k 0 + log_k 0 Formate- = Formate- - log_k 0 + log_k 0 Isovalerate- = Isovalerate- - log_k 0 + log_k 0 Valerate- = Valerate- - log_k 0 + log_k 0 Acetate- = Acetate- - log_k 0 + log_k 0 Tartarate-2 = Tartarate-2 - log_k 0 + log_k 0 Glycine- = Glycine- - log_k 0 + log_k 0 Salicylate-2 = Salicylate-2 - log_k 0 + log_k 0 Glutamate-2 = Glutamate-2 - log_k 0 + log_k 0 Phthalate-2 = Phthalate-2 - log_k 0 + log_k 0 SOLUTION_SPECIES Fe+3 + e- = Fe+2 - log_k 13.032 - delta_h -42.7 kJ - -gamma 0 0 - # Id: 2802810 - # log K source: Bard85 - # Delta H source: Bard85 - #T and ionic strength: + log_k 13.032 + delta_h -42.7 kJ + -gamma 0 0 + # Id: 2802810 + # log K source: Bard85 + # Delta H source: Bard85 + #T and ionic strength: H3AsO4 + 2 e- + 2 H+ = H3AsO3 + H2O - log_k 18.898 - delta_h -125.6 kJ - -gamma 0 0 - # Id: 600610 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 18.898 + delta_h -125.6 kJ + -gamma 0 0 + # Id: 600610 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: Sb(OH)6- + 2 e- + 3 H+ = Sb(OH)3 + 3 H2O - log_k 24.31 - delta_h 0 kJ - -gamma 0 0 - # Id: 7407410 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 24.31 + delta_h 0 kJ + -gamma 0 0 + # Id: 7407410 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: UO2+2 + 3 e- + 4 H+ = U+3 + 2 H2O - log_k 0.42 - delta_h -42 kJ - -gamma 0 0 - # Id: 8908930 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 0.42 + delta_h -42 kJ + -gamma 0 0 + # Id: 8908930 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: UO2+2 + 2 e- + 4 H+ = U+4 + 2 H2O - log_k 9.216 - delta_h -144.1 kJ - -gamma 0 0 - # Id: 8918930 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 9.216 + delta_h -144.1 kJ + -gamma 0 0 + # Id: 8918930 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: UO2+2 + e- = UO2+ - log_k 2.785 - delta_h -13.8 kJ - -gamma 0 0 - # Id: 8928930 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 2.785 + delta_h -13.8 kJ + -gamma 0 0 + # Id: 8928930 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: e- + Mn+3 = Mn+2 - log_k 25.35 - delta_h -107.8 kJ - -gamma 0 0 - # Id: 4704710 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 25.35 + delta_h -107.8 kJ + -gamma 0 0 + # Id: 4704710 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: Co+3 + e- = Co+2 - log_k 32.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 2002010 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 32.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2002010 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: Cu+2 + e- = Cu+ - log_k 2.69 - delta_h 6.9 kJ - -gamma 0 0 - # Id: 2302310 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 2.69 + delta_h 6.9 kJ + -gamma 0 0 + # Id: 2302310 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: V+3 + e- = V+2 - log_k -4.31 - delta_h 0 kJ - -gamma 0 0 - # Id: 9009010 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -4.31 + delta_h 0 kJ + -gamma 0 0 + # Id: 9009010 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: VO+2 + e- + 2 H+ = V+3 + H2O - log_k 5.696 - delta_h 0 kJ - -gamma 0 0 - # Id: 9019020 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 5.696 + delta_h 0 kJ + -gamma 0 0 + # Id: 9019020 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: VO2+ + e- + 2 H+ = VO+2 + H2O - log_k 16.903 - delta_h -122.7 kJ - -gamma 0 0 - # Id: 9029030 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 16.903 + delta_h -122.7 kJ + -gamma 0 0 + # Id: 9029030 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O - log_k 33.66 - delta_h -60.14 kJ - -gamma 0 0 - # Id: 7307320 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 33.66 + delta_h -60.14 kJ + -gamma 0 0 + # Id: 7307320 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Sn(OH)6-2 + 2 e- + 4 H+ = Sn(OH)2 + 4 H2O - log_k 19.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 7907910 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 19.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 7907910 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: Tl(OH)3 + 2 e- + 3 H+ = Tl+ + 3 H2O - log_k 45.55 - delta_h 0 kJ - -gamma 0 0 - # Id: 8708710 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 45.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 8708710 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: HSeO3- + 6 e- + 6 H+ = HSe- + 3 H2O - log_k 44.86 - delta_h 0 kJ - -gamma 0 0 - # Id: 7607610 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 44.86 + delta_h 0 kJ + -gamma 0 0 + # Id: 7607610 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: SeO4-2 + 2 e- + 3 H+ = HSeO3- + H2O - log_k 36.308 - delta_h -201.2 kJ - -gamma 0 0 - # Id: 7617620 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 36.308 + delta_h -201.2 kJ + -gamma 0 0 + # Id: 7617620 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.5 Hg2+2 + e- = Hg - log_k 6.5667 - delta_h -45.735 kJ - -gamma 0 0 - # Id: 3600000 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k 6.5667 + delta_h -45.735 kJ + -gamma 0 0 + # Id: 3600000 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: 2 Hg(OH)2 + 4 H+ + 2 e- = Hg2+2 + 4 H2O - log_k 43.185 - delta_h -63.59 kJ - -gamma 0 0 - # Id: 3603610 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 43.185 + delta_h -63.59 kJ + -gamma 0 0 + # Id: 3603610 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: Cr(OH)2+ + 2 H+ + e- = Cr+2 + 2 H2O - log_k 2.947 - delta_h 6.36 kJ - -gamma 0 0 - # Id: 2102110 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 2.947 + delta_h 6.36 kJ + -gamma 0 0 + # Id: 2102110 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: CrO4-2 + 6 H+ + 3 e- = Cr(OH)2+ + 2 H2O - log_k 67.376 - delta_h -103 kJ - -gamma 0 0 - # Id: 2112120 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 67.376 + delta_h -103 kJ + -gamma 0 0 + # Id: 2112120 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: 2 H2O = O2 + 4 H+ + 4 e- -# Adjusted for equation to aqueous species - log_k -85.9951 +# Adjusted for equation to aqueous species + log_k -85.9951 -analytic 38.0229 7.99407E-3 -2.7655e+4 -1.4506e+1 199838.45 2 H+ + 2 e- = H2 @@ -468,12205 +468,12205 @@ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O -gamma 2.5 0 Mn+2 + 4 H2O = MnO4- + 8 H+ + 5 e- - log_k -127.794 - delta_h 822.67 kJ - -gamma 3 0 - # Id: 4700020 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k -127.794 + delta_h 822.67 kJ + -gamma 3 0 + # Id: 4700020 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Mn+2 + 4 H2O = MnO4-2 + 8 H+ + 4 e- - log_k -118.422 - delta_h 711.07 kJ - -gamma 5 0 - # Id: 4700021 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k -118.422 + delta_h 711.07 kJ + -gamma 5 0 + # Id: 4700021 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: HS- = S-2 + H+ - log_k -17.3 - delta_h 49.4 kJ - -gamma 5 0 - # Id: 3307301 - # log K source: LMa1987 - # Delta H source: NIST2.1.1 - #T and ionic strength: 0.00 25.0 + log_k -17.3 + delta_h 49.4 kJ + -gamma 5 0 + # Id: 3307301 + # log K source: LMa1987 + # Delta H source: NIST2.1.1 + #T and ionic strength: 0.00 25.0 HSe- = Se-2 + H+ - log_k -15 - delta_h 48.116 kJ - -gamma 0 0 - # Id: 3307601 - # log K source: SCD3.02 (1968 DKa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -15 + delta_h 48.116 kJ + -gamma 0 0 + # Id: 3307601 + # log K source: SCD3.02 (1968 DKa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Tl(OH)3 + 3 H+ = Tl+3 + 3 H2O - log_k 3.291 - delta_h 0 kJ - -gamma 0 0 - # Id: 8713300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 3.291 + delta_h 0 kJ + -gamma 0 0 + # Id: 8713300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 0.5 Hg2+2 + e- = Hg - log_k 6.5667 - delta_h -45.735 kJ - -gamma 0 0 - # Id: 3600000 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k 6.5667 + delta_h -45.735 kJ + -gamma 0 0 + # Id: 3600000 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Hg(OH)2 + 2 H+ = Hg+2 + 2 H2O - log_k 6.194 - delta_h -39.72 kJ - -gamma 0 0 - # Id: 3613300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 6.194 + delta_h -39.72 kJ + -gamma 0 0 + # Id: 3613300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Cr(OH)2+ + 2 H+ = Cr+3 + 2 H2O - log_k 9.5688 - delta_h -129.62 kJ - -gamma 0 0 - # Id: 2113300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.10 20.0 + log_k 9.5688 + delta_h -129.62 kJ + -gamma 0 0 + # Id: 2113300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.10 20.0 H2O = OH- + H+ - log_k -13.997 - delta_h 55.81 kJ - -gamma 3.5 0 - # Id: 3300020 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -13.997 + delta_h 55.81 kJ + -gamma 3.5 0 + # Id: 3300020 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Sn(OH)2 + 2 H+ = Sn+2 + 2 H2O - log_k 7.094 - delta_h 0 kJ - -gamma 0 0 - # Id: 7903301 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 7.094 + delta_h 0 kJ + -gamma 0 0 + # Id: 7903301 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Sn(OH)2 + H+ = SnOH+ + H2O - log_k 3.697 - delta_h 0 kJ - -gamma 0 0 - # Id: 7903302 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 3.697 + delta_h 0 kJ + -gamma 0 0 + # Id: 7903302 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Sn(OH)2 + H2O = Sn(OH)3- + H+ - log_k -9.497 - delta_h 0 kJ - -gamma 0 0 - # Id: 7903303 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -9.497 + delta_h 0 kJ + -gamma 0 0 + # Id: 7903303 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 2 Sn(OH)2 + 2 H+ = Sn2(OH)2+2 + 2 H2O - log_k 9.394 - delta_h 0 kJ - -gamma 0 0 - # Id: 7903304 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 9.394 + delta_h 0 kJ + -gamma 0 0 + # Id: 7903304 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 3 Sn(OH)2 + 2 H+ = Sn3(OH)4+2 + 2 H2O - log_k 14.394 - delta_h 0 kJ - -gamma 0 0 - # Id: 7903305 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 14.394 + delta_h 0 kJ + -gamma 0 0 + # Id: 7903305 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Sn(OH)2 = HSnO2- + H+ - log_k -8.9347 - delta_h 0 kJ - -gamma 0 0 - # Id: 7903306 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -8.9347 + delta_h 0 kJ + -gamma 0 0 + # Id: 7903306 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: Sn(OH)6-2 + 6 H+ = Sn+4 + 6 H2O - log_k 21.2194 - delta_h 0 kJ - -gamma 0 0 - # Id: 7913301 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 21.2194 + delta_h 0 kJ + -gamma 0 0 + # Id: 7913301 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: Sn(OH)6-2 = SnO3-2 + 3 H2O - log_k -2.2099 - delta_h 0 kJ - -gamma 0 0 - # Id: 7913302 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -2.2099 + delta_h 0 kJ + -gamma 0 0 + # Id: 7913302 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: Pb+2 + H2O = PbOH+ + H+ - log_k -7.597 - delta_h 0 kJ - -gamma 0 0 - # Id: 6003300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -7.597 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Pb+2 + 2 H2O = Pb(OH)2 + 2 H+ - log_k -17.094 - delta_h 0 kJ - -gamma 0 0 - # Id: 6003301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -17.094 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Pb+2 + 3 H2O = Pb(OH)3- + 3 H+ - log_k -28.091 - delta_h 0 kJ - -gamma 0 0 - # Id: 6003302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -28.091 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 2 Pb+2 + H2O = Pb2OH+3 + H+ - log_k -6.397 - delta_h 0 kJ - -gamma 0 0 - # Id: 6003303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -6.397 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 3 Pb+2 + 4 H2O = Pb3(OH)4+2 + 4 H+ - log_k -23.888 - delta_h 115.24 kJ - -gamma 0 0 - # Id: 6003304 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -23.888 + delta_h 115.24 kJ + -gamma 0 0 + # Id: 6003304 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+ - log_k -39.699 - delta_h 0 kJ - -gamma 0 0 - # Id: 6003305 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -39.699 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003305 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: 4 Pb+2 + 4 H2O = Pb4(OH)4+4 + 4 H+ - log_k -19.988 - delta_h 88.24 kJ - -gamma 0 0 - # Id: 6003306 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -19.988 + delta_h 88.24 kJ + -gamma 0 0 + # Id: 6003306 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 H3BO3 + F- = BF(OH)3- - log_k -0.399 - delta_h 7.7404 kJ - -gamma 2.5 0 - # Id: 902700 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -0.399 + delta_h 7.7404 kJ + -gamma 2.5 0 + # Id: 902700 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O - log_k 7.63 - delta_h 6.8408 kJ - -gamma 2.5 0 - # Id: 902701 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 7.63 + delta_h 6.8408 kJ + -gamma 2.5 0 + # Id: 902701 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: H3BO3 + 3 F- + 2 H+ = BF3OH- + 2 H2O - log_k 13.22 - delta_h -20.4897 kJ - -gamma 2.5 0 - # Id: 902702 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k 13.22 + delta_h -20.4897 kJ + -gamma 2.5 0 + # Id: 902702 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Al+3 + H2O = AlOH+2 + H+ - log_k -4.997 - delta_h 47.81 kJ - -gamma 5.4 0 - # Id: 303300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -4.997 + delta_h 47.81 kJ + -gamma 5.4 0 + # Id: 303300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Al+3 + 2 H2O = Al(OH)2+ + 2 H+ - log_k -10.094 - delta_h 0 kJ - -gamma 5.4 0 - # Id: 303301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -10.094 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 303301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Al+3 + 3 H2O = Al(OH)3 + 3 H+ - log_k -16.791 - delta_h 0 kJ - -gamma 0 0 - # Id: 303303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -16.791 + delta_h 0 kJ + -gamma 0 0 + # Id: 303303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Al+3 + 4 H2O = Al(OH)4- + 4 H+ - log_k -22.688 - delta_h 173.24 kJ - -gamma 4.5 0 - # Id: 303302 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -22.688 + delta_h 173.24 kJ + -gamma 4.5 0 + # Id: 303302 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Tl+ + H2O = TlOH + H+ - log_k -13.207 - delta_h 56.81 kJ - -gamma 0 0 - # Id: 8703300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -13.207 + delta_h 56.81 kJ + -gamma 0 0 + # Id: 8703300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Tl(OH)3 + 2 H+ = TlOH+2 + 2 H2O - log_k 2.694 - delta_h 0 kJ - -gamma 0 0 - # Id: 8713301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.694 + delta_h 0 kJ + -gamma 0 0 + # Id: 8713301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Tl(OH)3 + H+ = Tl(OH)2+ + H2O - log_k 1.897 - delta_h 0 kJ - -gamma 0 0 - # Id: 8713302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 1.897 + delta_h 0 kJ + -gamma 0 0 + # Id: 8713302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Tl(OH)3 + H2O = Tl(OH)4- + H+ - log_k -11.697 - delta_h 0 kJ - -gamma 0 0 - # Id: 8713303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -11.697 + delta_h 0 kJ + -gamma 0 0 + # Id: 8713303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Zn+2 + H2O = ZnOH+ + H+ - log_k -8.997 - delta_h 55.81 kJ - -gamma 0 0 - # Id: 9503300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -8.997 + delta_h 55.81 kJ + -gamma 0 0 + # Id: 9503300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Zn+2 + 2 H2O = Zn(OH)2 + 2 H+ - log_k -17.794 - delta_h 0 kJ - -gamma 0 0 - # Id: 9503301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -17.794 + delta_h 0 kJ + -gamma 0 0 + # Id: 9503301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Zn+2 + 3 H2O = Zn(OH)3- + 3 H+ - log_k -28.091 - delta_h 0 kJ - -gamma 0 0 - # Id: 9503302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -28.091 + delta_h 0 kJ + -gamma 0 0 + # Id: 9503302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+ - log_k -40.488 - delta_h 0 kJ - -gamma 0 0 - # Id: 9503303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -40.488 + delta_h 0 kJ + -gamma 0 0 + # Id: 9503303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Cd+2 + H2O = CdOH+ + H+ - log_k -10.097 - delta_h 54.81 kJ - -gamma 0 0 - # Id: 1603300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -10.097 + delta_h 54.81 kJ + -gamma 0 0 + # Id: 1603300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Cd+2 + 2 H2O = Cd(OH)2 + 2 H+ - log_k -20.294 - delta_h 0 kJ - -gamma 0 0 - # Id: 1603301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -20.294 + delta_h 0 kJ + -gamma 0 0 + # Id: 1603301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Cd+2 + 3 H2O = Cd(OH)3- + 3 H+ - log_k -32.505 - delta_h 0 kJ - -gamma 0 0 - # Id: 1603302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 3.00 25.0 + log_k -32.505 + delta_h 0 kJ + -gamma 0 0 + # Id: 1603302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+ - log_k -47.288 - delta_h 0 kJ - -gamma 0 0 - # Id: 1603303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -47.288 + delta_h 0 kJ + -gamma 0 0 + # Id: 1603303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 2 Cd+2 + H2O = Cd2OH+3 + H+ - log_k -9.397 - delta_h 45.81 kJ - -gamma 0 0 - # Id: 1603304 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -9.397 + delta_h 45.81 kJ + -gamma 0 0 + # Id: 1603304 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Hg(OH)2 + H+ = HgOH+ + H2O - log_k 2.797 - delta_h -18.91 kJ - -gamma 0 0 - # Id: 3613302 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.797 + delta_h -18.91 kJ + -gamma 0 0 + # Id: 3613302 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Hg(OH)2 + H2O = Hg(OH)3- + H+ - log_k -14.897 - delta_h 0 kJ - -gamma 0 0 - # Id: 3613303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -14.897 + delta_h 0 kJ + -gamma 0 0 + # Id: 3613303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Cu+2 + H2O = CuOH+ + H+ - log_k -7.497 - delta_h 35.81 kJ - -gamma 4 0 - # Id: 2313300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -7.497 + delta_h 35.81 kJ + -gamma 4 0 + # Id: 2313300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Cu+2 + 2 H2O = Cu(OH)2 + 2 H+ - log_k -16.194 - delta_h 0 kJ - -gamma 0 0 - # Id: 2313301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -16.194 + delta_h 0 kJ + -gamma 0 0 + # Id: 2313301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Cu+2 + 3 H2O = Cu(OH)3- + 3 H+ - log_k -26.879 - delta_h 0 kJ - -gamma 0 0 - # Id: 2313302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k -26.879 + delta_h 0 kJ + -gamma 0 0 + # Id: 2313302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+ - log_k -39.98 - delta_h 0 kJ - -gamma 0 0 - # Id: 2313303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k -39.98 + delta_h 0 kJ + -gamma 0 0 + # Id: 2313303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+ - log_k -10.594 - delta_h 76.62 kJ - -gamma 0 0 - # Id: 2313304 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -10.594 + delta_h 76.62 kJ + -gamma 0 0 + # Id: 2313304 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ag+ + H2O = AgOH + H+ - log_k -11.997 - delta_h 0 kJ - -gamma 0 0 - # Id: 203300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -11.997 + delta_h 0 kJ + -gamma 0 0 + # Id: 203300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Ag+ + 2 H2O = Ag(OH)2- + 2 H+ - log_k -24.004 - delta_h 0 kJ - -gamma 0 0 - # Id: 203301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -24.004 + delta_h 0 kJ + -gamma 0 0 + # Id: 203301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Ni+2 + H2O = NiOH+ + H+ - log_k -9.897 - delta_h 51.81 kJ - -gamma 0 0 - # Id: 5403300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -9.897 + delta_h 51.81 kJ + -gamma 0 0 + # Id: 5403300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ni+2 + 2 H2O = Ni(OH)2 + 2 H+ - log_k -18.994 - delta_h 0 kJ - -gamma 0 0 - # Id: 5403301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -18.994 + delta_h 0 kJ + -gamma 0 0 + # Id: 5403301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Ni+2 + 3 H2O = Ni(OH)3- + 3 H+ - log_k -29.991 - delta_h 0 kJ - -gamma 0 0 - # Id: 5403302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -29.991 + delta_h 0 kJ + -gamma 0 0 + # Id: 5403302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Co+2 + H2O = CoOH+ + H+ - log_k -9.697 - delta_h 0 kJ - -gamma 0 0 - # Id: 2003300 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -9.697 + delta_h 0 kJ + -gamma 0 0 + # Id: 2003300 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Co+2 + 2 H2O = Co(OH)2 + 2 H+ - log_k -18.794 - delta_h 0 kJ - -gamma 0 0 - # Id: 2003301 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -18.794 + delta_h 0 kJ + -gamma 0 0 + # Id: 2003301 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Co+2 + 3 H2O = Co(OH)3- + 3 H+ - log_k -31.491 - delta_h 0 kJ - -gamma 0 0 - # Id: 2003302 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -31.491 + delta_h 0 kJ + -gamma 0 0 + # Id: 2003302 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Co+2 + 4 H2O = Co(OH)4-2 + 4 H+ - log_k -46.288 - delta_h 0 kJ - -gamma 0 0 - # Id: 2003303 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -46.288 + delta_h 0 kJ + -gamma 0 0 + # Id: 2003303 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 2 Co+2 + H2O = Co2OH+3 + H+ - log_k -10.997 - delta_h 0 kJ - -gamma 0 0 - # Id: 2003304 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -10.997 + delta_h 0 kJ + -gamma 0 0 + # Id: 2003304 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 4 Co+2 + 4 H2O = Co4(OH)4+4 + 4 H+ - log_k -30.488 - delta_h 0 kJ - -gamma 0 0 - # Id: 2003306 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -30.488 + delta_h 0 kJ + -gamma 0 0 + # Id: 2003306 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Co+2 + 2 H2O = CoOOH- + 3 H+ - log_k -32.0915 - delta_h 260.454 kJ - -gamma 0 0 - # Id: 2003305 - # log K source: NIST2.1.1 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -32.0915 + delta_h 260.454 kJ + -gamma 0 0 + # Id: 2003305 + # log K source: NIST2.1.1 + # Delta H source: MTQ3.11 + #T and ionic strength: Co+3 + H2O = CoOH+2 + H+ - log_k -1.291 - delta_h 0 kJ - -gamma 0 0 - # Id: 2013300 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 3.00 25.0 + log_k -1.291 + delta_h 0 kJ + -gamma 0 0 + # Id: 2013300 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 Fe+2 + H2O = FeOH+ + H+ - log_k -9.397 - delta_h 55.81 kJ - -gamma 5 0 - # Id: 2803300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -9.397 + delta_h 55.81 kJ + -gamma 5 0 + # Id: 2803300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Fe+2 + 2 H2O = Fe(OH)2 + 2 H+ - log_k -20.494 - delta_h 119.62 kJ - -gamma 0 0 - # Id: 2803302 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -20.494 + delta_h 119.62 kJ + -gamma 0 0 + # Id: 2803302 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Fe+2 + 3 H2O = Fe(OH)3- + 3 H+ - log_k -28.991 - delta_h 126.43 kJ - -gamma 5 0 - # Id: 2803301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -28.991 + delta_h 126.43 kJ + -gamma 5 0 + # Id: 2803301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Fe+3 + H2O = FeOH+2 + H+ - log_k -2.187 - delta_h 41.81 kJ - -gamma 5 0 - # Id: 2813300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -2.187 + delta_h 41.81 kJ + -gamma 5 0 + # Id: 2813300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ - log_k -4.594 - delta_h 0 kJ - -gamma 5.4 0 - # Id: 2813301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -4.594 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 2813301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ - log_k -12.56 - delta_h 103.8 kJ - -gamma 0 0 - # Id: 2813302 - # log K source: Nord90 - # Delta H source: Nord90 - #T and ionic strength: 0.00 25.0 + log_k -12.56 + delta_h 103.8 kJ + -gamma 0 0 + # Id: 2813302 + # log K source: Nord90 + # Delta H source: Nord90 + #T and ionic strength: 0.00 25.0 Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ - log_k -21.588 - delta_h 0 kJ - -gamma 5.4 0 - # Id: 2813303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -21.588 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 2813303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+ - log_k -2.854 - delta_h 57.62 kJ - -gamma 0 0 - # Id: 2813304 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -2.854 + delta_h 57.62 kJ + -gamma 0 0 + # Id: 2813304 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+ - log_k -6.288 - delta_h 65.24 kJ - -gamma 0 0 - # Id: 2813305 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -6.288 + delta_h 65.24 kJ + -gamma 0 0 + # Id: 2813305 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Mn+2 + H2O = MnOH+ + H+ - log_k -10.597 - delta_h 55.81 kJ - -gamma 5 0 - # Id: 4703300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -10.597 + delta_h 55.81 kJ + -gamma 5 0 + # Id: 4703300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Mn+2 + 3 H2O = Mn(OH)3- + 3 H+ - log_k -34.8 - delta_h 0 kJ - -gamma 5 0 - # Id: 4703301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -34.8 + delta_h 0 kJ + -gamma 5 0 + # Id: 4703301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Mn+2 + 4 H2O = Mn(OH)4-2 + 4 H+ - log_k -48.288 - delta_h 0 kJ - -gamma 5 0 - # Id: 4703302 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -48.288 + delta_h 0 kJ + -gamma 5 0 + # Id: 4703302 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Mn+2 + 4 H2O = MnO4- + 8 H+ + 5 e- - log_k -127.794 - delta_h 822.67 kJ - -gamma 3 0 - # Id: 4700020 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k -127.794 + delta_h 822.67 kJ + -gamma 3 0 + # Id: 4700020 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Mn+2 + 4 H2O = MnO4-2 + 8 H+ + 4 e- - log_k -118.422 - delta_h 711.07 kJ - -gamma 5 0 - # Id: 4700021 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k -118.422 + delta_h 711.07 kJ + -gamma 5 0 + # Id: 4700021 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Cr(OH)2+ + H+ = Cr(OH)+2 + H2O - log_k 5.9118 - delta_h -77.91 kJ - -gamma 0 0 - # Id: 2113301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 5.9118 + delta_h -77.91 kJ + -gamma 0 0 + # Id: 2113301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Cr(OH)2+ + H2O = Cr(OH)3 + H+ - log_k -8.4222 - delta_h 0 kJ - -gamma 0 0 - # Id: 2113302 - # log K source: SCD3.02 (1983 RCa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -8.4222 + delta_h 0 kJ + -gamma 0 0 + # Id: 2113302 + # log K source: SCD3.02 (1983 RCa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Cr(OH)2+ + 2 H2O = Cr(OH)4- + 2 H+ - log_k -17.8192 - delta_h 0 kJ - -gamma 0 0 - # Id: 2113303 - # log K source: SCD3.02 (1983 RCa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -17.8192 + delta_h 0 kJ + -gamma 0 0 + # Id: 2113303 + # log K source: SCD3.02 (1983 RCa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Cr(OH)2+ = CrO2- + 2 H+ - log_k -17.7456 - delta_h 0 kJ - -gamma 0 0 - # Id: 2113304 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -17.7456 + delta_h 0 kJ + -gamma 0 0 + # Id: 2113304 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: V+2 + H2O = VOH+ + H+ - log_k -6.487 - delta_h 59.81 kJ - -gamma 0 0 - # Id: 9003300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -6.487 + delta_h 59.81 kJ + -gamma 0 0 + # Id: 9003300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 V+3 + H2O = VOH+2 + H+ - log_k -2.297 - delta_h 43.81 kJ - -gamma 0 0 - # Id: 9013300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -2.297 + delta_h 43.81 kJ + -gamma 0 0 + # Id: 9013300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 V+3 + 2 H2O = V(OH)2+ + 2 H+ - log_k -6.274 - delta_h 0 kJ - -gamma 0 0 - # Id: 9013301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 + log_k -6.274 + delta_h 0 kJ + -gamma 0 0 + # Id: 9013301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 V+3 + 3 H2O = V(OH)3 + 3 H+ - log_k -3.0843 - delta_h 0 kJ - -gamma 0 0 - # Id: 9013302 - # log K source: SCD3.02 (1978 TKa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 20.0 + log_k -3.0843 + delta_h 0 kJ + -gamma 0 0 + # Id: 9013302 + # log K source: SCD3.02 (1978 TKa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 2 V+3 + 2 H2O = V2(OH)2+4 + 2 H+ - log_k -3.794 - delta_h 0 kJ - -gamma 0 0 - # Id: 9013304 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -3.794 + delta_h 0 kJ + -gamma 0 0 + # Id: 9013304 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 2 V+3 + 3 H2O = V2(OH)3+3 + 3 H+ - log_k -10.1191 - delta_h 0 kJ - -gamma 0 0 - # Id: 9013303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 3.00 25.0 + log_k -10.1191 + delta_h 0 kJ + -gamma 0 0 + # Id: 9013303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 VO+2 + 2 H2O = V(OH)3+ + H+ - log_k -5.697 - delta_h 0 kJ - -gamma 0 0 - # Id: 9023300 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -5.697 + delta_h 0 kJ + -gamma 0 0 + # Id: 9023300 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 2 VO+2 + 2 H2O = H2V2O4+2 + 2 H+ - log_k -6.694 - delta_h 53.62 kJ - -gamma 0 0 - # Id: 9023301 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -6.694 + delta_h 53.62 kJ + -gamma 0 0 + # Id: 9023301 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 U+4 + H2O = UOH+3 + H+ - log_k -0.597 - delta_h 47.81 kJ - -gamma 0 0 - # Id: 8913300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -0.597 + delta_h 47.81 kJ + -gamma 0 0 + # Id: 8913300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 U+4 + 2 H2O = U(OH)2+2 + 2 H+ - log_k -2.27 - delta_h 74.1823 kJ - -gamma 0 0 - # Id: 8913301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -2.27 + delta_h 74.1823 kJ + -gamma 0 0 + # Id: 8913301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: U+4 + 3 H2O = U(OH)3+ + 3 H+ - log_k -4.935 - delta_h 94.7467 kJ - -gamma 0 0 - # Id: 8913302 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -4.935 + delta_h 94.7467 kJ + -gamma 0 0 + # Id: 8913302 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: U+4 + 4 H2O = U(OH)4 + 4 H+ - log_k -8.498 - delta_h 103.596 kJ - -gamma 0 0 - # Id: 8913303 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -8.498 + delta_h 103.596 kJ + -gamma 0 0 + # Id: 8913303 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: U+4 + 5 H2O = U(OH)5- + 5 H+ - log_k -13.12 - delta_h 115.374 kJ - -gamma 0 0 - # Id: 8913304 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -13.12 + delta_h 115.374 kJ + -gamma 0 0 + # Id: 8913304 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: 6 U+4 + 15 H2O = U6(OH)15+9 + 15 H+ - log_k -17.155 - delta_h 0 kJ - -gamma 0 0 - # Id: 8913305 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -17.155 + delta_h 0 kJ + -gamma 0 0 + # Id: 8913305 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 UO2+2 + H2O = UO2OH+ + H+ - log_k -5.897 - delta_h 47.81 kJ - -gamma 0 0 - # Id: 8933300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -5.897 + delta_h 47.81 kJ + -gamma 0 0 + # Id: 8933300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 2 UO2+2 + 2 H2O = (UO2)2(OH)2+2 + 2 H+ - log_k -5.574 - delta_h 41.82 kJ - -gamma 0 0 - # Id: 8933301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -5.574 + delta_h 41.82 kJ + -gamma 0 0 + # Id: 8933301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 3 UO2+2 + 5 H2O = (UO2)3(OH)5+ + 5 H+ - log_k -15.585 - delta_h 108.05 kJ - -gamma 0 0 - # Id: 8933302 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -15.585 + delta_h 108.05 kJ + -gamma 0 0 + # Id: 8933302 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Be+2 + H2O = BeOH+ + H+ - log_k -5.397 - delta_h 0 kJ - -gamma 6.5 0 - # Id: 1103301 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -5.397 + delta_h 0 kJ + -gamma 6.5 0 + # Id: 1103301 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Be+2 + 2 H2O = Be(OH)2 + 2 H+ - log_k -13.594 - delta_h 0 kJ - -gamma 6.5 0 - # Id: 1103302 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -13.594 + delta_h 0 kJ + -gamma 6.5 0 + # Id: 1103302 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Be+2 + 3 H2O = Be(OH)3- + 3 H+ - log_k -23.191 - delta_h 0 kJ - -gamma 6.5 0 - # Id: 1103303 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -23.191 + delta_h 0 kJ + -gamma 6.5 0 + # Id: 1103303 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Be+2 + 4 H2O = Be(OH)4-2 + 4 H+ - log_k -37.388 - delta_h 0 kJ - -gamma 6.5 0 - # Id: 1103304 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -37.388 + delta_h 0 kJ + -gamma 6.5 0 + # Id: 1103304 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 2 Be+2 + H2O = Be2OH+3 + H+ - log_k -3.177 - delta_h 0 kJ - -gamma 6.5 0 - # Id: 1103305 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 + log_k -3.177 + delta_h 0 kJ + -gamma 6.5 0 + # Id: 1103305 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 3 Be+2 + 3 H2O = Be3(OH)3+3 + 3 H+ - log_k -8.8076 - delta_h 0 kJ - -gamma 6.5 0 - # Id: 1103306 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 + log_k -8.8076 + delta_h 0 kJ + -gamma 6.5 0 + # Id: 1103306 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 Mg+2 + H2O = MgOH+ + H+ - log_k -11.397 - delta_h 67.81 kJ - -gamma 6.5 0 - # Id: 4603300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -11.397 + delta_h 67.81 kJ + -gamma 6.5 0 + # Id: 4603300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ca+2 + H2O = CaOH+ + H+ - log_k -12.697 - delta_h 64.11 kJ - -gamma 6 0 - # Id: 1503300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -12.697 + delta_h 64.11 kJ + -gamma 6 0 + # Id: 1503300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Sr+2 + H2O = SrOH+ + H+ - log_k -13.177 - delta_h 60.81 kJ - -gamma 5 0 - # Id: 8003300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -13.177 + delta_h 60.81 kJ + -gamma 5 0 + # Id: 8003300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ba+2 + H2O = BaOH+ + H+ - log_k -13.357 - delta_h 60.81 kJ - -gamma 5 0 - # Id: 1003300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -13.357 + delta_h 60.81 kJ + -gamma 5 0 + # Id: 1003300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 H+ + F- = HF - log_k 3.17 - delta_h 13.3 kJ - -gamma 0 0 - # Id: 3302700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 3.17 + delta_h 13.3 kJ + -gamma 0 0 + # Id: 3302700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 H+ + 2 F- = HF2- - log_k 3.75 - delta_h 17.4 kJ - -gamma 3.5 0 - # Id: 3302701 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 3.75 + delta_h 17.4 kJ + -gamma 3.5 0 + # Id: 3302701 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 2 F- + 2 H+ = H2F2 - log_k 6.768 - delta_h 0 kJ - -gamma 0 0 - # Id: 3302702 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 6.768 + delta_h 0 kJ + -gamma 0 0 + # Id: 3302702 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Sb(OH)3 + F- + H+ = SbOF + 2 H2O - log_k 6.1864 - delta_h 0 kJ - -gamma 0 0 - # Id: 7402700 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: + log_k 6.1864 + delta_h 0 kJ + -gamma 0 0 + # Id: 7402700 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: Sb(OH)3 + F- + H+ = Sb(OH)2F + H2O - log_k 6.1937 - delta_h 0 kJ - -gamma 0 0 - # Id: 7402702 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: + log_k 6.1937 + delta_h 0 kJ + -gamma 0 0 + # Id: 7402702 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O - log_k 30.18 - delta_h -68 kJ - -gamma 5 0 - # Id: 7702700 - # log K source: Nord90 - # Delta H source: Nord90 - #T and ionic strength: 0.00 25.0 + log_k 30.18 + delta_h -68 kJ + -gamma 5 0 + # Id: 7702700 + # log K source: Nord90 + # Delta H source: Nord90 + #T and ionic strength: 0.00 25.0 Sn(OH)2 + 2 H+ + F- = SnF+ + 2 H2O - log_k 11.582 - delta_h 0 kJ - -gamma 0 0 - # Id: 7902701 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 11.582 + delta_h 0 kJ + -gamma 0 0 + # Id: 7902701 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Sn(OH)2 + 2 H+ + 2 F- = SnF2 + 2 H2O - log_k 14.386 - delta_h 0 kJ - -gamma 0 0 - # Id: 7902702 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 14.386 + delta_h 0 kJ + -gamma 0 0 + # Id: 7902702 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Sn(OH)2 + 2 H+ + 3 F- = SnF3- + 2 H2O - log_k 17.206 - delta_h 0 kJ - -gamma 0 0 - # Id: 7902703 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 17.206 + delta_h 0 kJ + -gamma 0 0 + # Id: 7902703 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Sn(OH)6-2 + 6 H+ + 6 F- = SnF6-2 + 6 H2O - log_k 33.5844 - delta_h 0 kJ - -gamma 0 0 - # Id: 7912701 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 33.5844 + delta_h 0 kJ + -gamma 0 0 + # Id: 7912701 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: Pb+2 + F- = PbF+ - log_k 1.848 - delta_h 0 kJ - -gamma 0 0 - # Id: 6002700 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 1.848 + delta_h 0 kJ + -gamma 0 0 + # Id: 6002700 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Pb+2 + 2 F- = PbF2 - log_k 3.142 - delta_h 0 kJ - -gamma 0 0 - # Id: 6002701 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 3.142 + delta_h 0 kJ + -gamma 0 0 + # Id: 6002701 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Pb+2 + 3 F- = PbF3- - log_k 3.42 - delta_h 0 kJ - -gamma 0 0 - # Id: 6002702 - # log K source: SCD3.02 (1956 TKa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 3.42 + delta_h 0 kJ + -gamma 0 0 + # Id: 6002702 + # log K source: SCD3.02 (1956 TKa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Pb+2 + 4 F- = PbF4-2 - log_k 3.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 6002703 - # log K source: SCD3.02 (1956 TKa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 3.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 6002703 + # log K source: SCD3.02 (1956 TKa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O - log_k 19.912 - delta_h -18.67 kJ - -gamma 2.5 0 - # Id: 902703 - # log K source: NIST46.3 - # Delta H source: NIST2.1.1 - #T and ionic strength: 1.00 25.0 + log_k 19.912 + delta_h -18.67 kJ + -gamma 2.5 0 + # Id: 902703 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 + #T and ionic strength: 1.00 25.0 Al+3 + F- = AlF+2 - log_k 7 - delta_h 4.6 kJ - -gamma 5.4 0 - # Id: 302700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 7 + delta_h 4.6 kJ + -gamma 5.4 0 + # Id: 302700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Al+3 + 2 F- = AlF2+ - log_k 12.6 - delta_h 8.3 kJ - -gamma 5.4 0 - # Id: 302701 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 12.6 + delta_h 8.3 kJ + -gamma 5.4 0 + # Id: 302701 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Al+3 + 3 F- = AlF3 - log_k 16.7 - delta_h 8.7 kJ - -gamma 0 0 - # Id: 302702 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 16.7 + delta_h 8.7 kJ + -gamma 0 0 + # Id: 302702 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Al+3 + 4 F- = AlF4- - log_k 19.4 - delta_h 8.7 kJ - -gamma 4.5 0 - # Id: 302703 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 19.4 + delta_h 8.7 kJ + -gamma 4.5 0 + # Id: 302703 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Tl+ + F- = TlF - log_k 0.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 8702700 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 0.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 8702700 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Zn+2 + F- = ZnF+ - log_k 1.3 - delta_h 11 kJ - -gamma 0 0 - # Id: 9502700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 1.3 + delta_h 11 kJ + -gamma 0 0 + # Id: 9502700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Cd+2 + F- = CdF+ - log_k 1.2 - delta_h 5 kJ - -gamma 0 0 - # Id: 1602700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 1.2 + delta_h 5 kJ + -gamma 0 0 + # Id: 1602700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Cd+2 + 2 F- = CdF2 - log_k 1.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 1602701 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 1.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 1602701 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Hg(OH)2 + 2 H+ + F- = HgF+ + 2 H2O - log_k 7.763 - delta_h -35.72 kJ - -gamma 0 0 - # Id: 3612701 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.50 25.0 + log_k 7.763 + delta_h -35.72 kJ + -gamma 0 0 + # Id: 3612701 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 Cu+2 + F- = CuF+ - log_k 1.8 - delta_h 13 kJ - -gamma 0 0 - # Id: 2312700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 1.8 + delta_h 13 kJ + -gamma 0 0 + # Id: 2312700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ag+ + F- = AgF - log_k 0.4 - delta_h 12 kJ - -gamma 0 0 - # Id: 202700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 0.4 + delta_h 12 kJ + -gamma 0 0 + # Id: 202700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ni+2 + F- = NiF+ - log_k 1.4 - delta_h 7.1 kJ - -gamma 0 0 - # Id: 5402700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 1.4 + delta_h 7.1 kJ + -gamma 0 0 + # Id: 5402700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Co+2 + F- = CoF+ - log_k 1.5 - delta_h 9.2 kJ - -gamma 0 0 - # Id: 2002700 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 1.5 + delta_h 9.2 kJ + -gamma 0 0 + # Id: 2002700 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Fe+3 + F- = FeF+2 - log_k 6.04 - delta_h 10 kJ - -gamma 5 0 - # Id: 2812700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 6.04 + delta_h 10 kJ + -gamma 5 0 + # Id: 2812700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Fe+3 + 2 F- = FeF2+ - log_k 10.4675 - delta_h 17 kJ - -gamma 5 0 - # Id: 2812701 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.50 25.0 + log_k 10.4675 + delta_h 17 kJ + -gamma 5 0 + # Id: 2812701 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 Fe+3 + 3 F- = FeF3 - log_k 13.617 - delta_h 29 kJ - -gamma 0 0 - # Id: 2812702 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.50 25.0 + log_k 13.617 + delta_h 29 kJ + -gamma 0 0 + # Id: 2812702 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 Mn+2 + F- = MnF+ - log_k 1.6 - delta_h 11 kJ - -gamma 5 0 - # Id: 4702700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 1.6 + delta_h 11 kJ + -gamma 5 0 + # Id: 4702700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Cr(OH)2+ + 2 H+ + F- = CrF+2 + 2 H2O - log_k 14.7688 - delta_h -70.2452 kJ - -gamma 0 0 - # Id: 2112700 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 14.7688 + delta_h -70.2452 kJ + -gamma 0 0 + # Id: 2112700 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 VO+2 + F- = VOF+ - log_k 3.778 - delta_h 7.9 kJ - -gamma 0 0 - # Id: 9022700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 + log_k 3.778 + delta_h 7.9 kJ + -gamma 0 0 + # Id: 9022700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 VO+2 + 2 F- = VOF2 - log_k 6.352 - delta_h 14 kJ - -gamma 0 0 - # Id: 9022701 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 + log_k 6.352 + delta_h 14 kJ + -gamma 0 0 + # Id: 9022701 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 VO+2 + 3 F- = VOF3- - log_k 7.902 - delta_h 20 kJ - -gamma 0 0 - # Id: 9022702 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 + log_k 7.902 + delta_h 20 kJ + -gamma 0 0 + # Id: 9022702 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 VO+2 + 4 F- = VOF4-2 - log_k 8.508 - delta_h 26 kJ - -gamma 0 0 - # Id: 9022703 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 + log_k 8.508 + delta_h 26 kJ + -gamma 0 0 + # Id: 9022703 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 VO2+ + F- = VO2F - log_k 3.244 - delta_h 0 kJ - -gamma 0 0 - # Id: 9032700 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 3.244 + delta_h 0 kJ + -gamma 0 0 + # Id: 9032700 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 VO2+ + 2 F- = VO2F2- - log_k 5.804 - delta_h 0 kJ - -gamma 0 0 - # Id: 9032701 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 + log_k 5.804 + delta_h 0 kJ + -gamma 0 0 + # Id: 9032701 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 VO2+ + 3 F- = VO2F3-2 - log_k 6.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 9032702 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 + log_k 6.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 9032702 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 VO2+ + 4 F- = VO2F4-3 - log_k 6.592 - delta_h 0 kJ - -gamma 0 0 - # Id: 9032703 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 + log_k 6.592 + delta_h 0 kJ + -gamma 0 0 + # Id: 9032703 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 U+4 + F- = UF+3 - log_k 9.3 - delta_h 21.1292 kJ - -gamma 0 0 - # Id: 8912700 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 9.3 + delta_h 21.1292 kJ + -gamma 0 0 + # Id: 8912700 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 U+4 + 2 F- = UF2+2 - log_k 16.4 - delta_h 30.1248 kJ - -gamma 0 0 - # Id: 8912701 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 16.4 + delta_h 30.1248 kJ + -gamma 0 0 + # Id: 8912701 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 U+4 + 3 F- = UF3+ - log_k 21.6 - delta_h 29.9156 kJ - -gamma 0 0 - # Id: 8912702 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 21.6 + delta_h 29.9156 kJ + -gamma 0 0 + # Id: 8912702 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 U+4 + 4 F- = UF4 - log_k 23.64 - delta_h 19.2464 kJ - -gamma 0 0 - # Id: 8912703 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 23.64 + delta_h 19.2464 kJ + -gamma 0 0 + # Id: 8912703 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: U+4 + 5 F- = UF5- - log_k 25.238 - delta_h 20.2924 kJ - -gamma 0 0 - # Id: 8912704 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 25.238 + delta_h 20.2924 kJ + -gamma 0 0 + # Id: 8912704 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: U+4 + 6 F- = UF6-2 - log_k 27.718 - delta_h 13.8072 kJ - -gamma 0 0 - # Id: 8912705 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 27.718 + delta_h 13.8072 kJ + -gamma 0 0 + # Id: 8912705 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: UO2+2 + F- = UO2F+ - log_k 5.14 - delta_h 1 kJ - -gamma 0 0 - # Id: 8932700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 5.14 + delta_h 1 kJ + -gamma 0 0 + # Id: 8932700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 UO2+2 + 2 F- = UO2F2 - log_k 8.6 - delta_h 2 kJ - -gamma 0 0 - # Id: 8932701 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 8.6 + delta_h 2 kJ + -gamma 0 0 + # Id: 8932701 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 UO2+2 + 3 F- = UO2F3- - log_k 11 - delta_h 2 kJ - -gamma 0 0 - # Id: 8932702 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 11 + delta_h 2 kJ + -gamma 0 0 + # Id: 8932702 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 UO2+2 + 4 F- = UO2F4-2 - log_k 11.9 - delta_h 0.4 kJ - -gamma 0 0 - # Id: 8932703 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 11.9 + delta_h 0.4 kJ + -gamma 0 0 + # Id: 8932703 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Be+2 + F- = BeF+ - log_k 5.249 - delta_h 0 kJ - -gamma 0 0 - # Id: 1102701 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 + log_k 5.249 + delta_h 0 kJ + -gamma 0 0 + # Id: 1102701 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 Be+2 + 2 F- = BeF2 - log_k 9.1285 - delta_h -4 kJ - -gamma 0 0 - # Id: 1102702 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 + log_k 9.1285 + delta_h -4 kJ + -gamma 0 0 + # Id: 1102702 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 Be+2 + 3 F- = BeF3- - log_k 11.9085 - delta_h -8 kJ - -gamma 0 0 - # Id: 1102703 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 + log_k 11.9085 + delta_h -8 kJ + -gamma 0 0 + # Id: 1102703 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 Mg+2 + F- = MgF+ - log_k 2.05 - delta_h 13 kJ - -gamma 4.5 0 - # Id: 4602700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.05 + delta_h 13 kJ + -gamma 4.5 0 + # Id: 4602700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ca+2 + F- = CaF+ - log_k 1.038 - delta_h 14 kJ - -gamma 5 0 - # Id: 1502700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 + log_k 1.038 + delta_h 14 kJ + -gamma 5 0 + # Id: 1502700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 Sr+2 + F- = SrF+ - log_k 0.548 - delta_h 16 kJ - -gamma 0 0 - # Id: 8002701 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 1.00 25.0 + log_k 0.548 + delta_h 16 kJ + -gamma 0 0 + # Id: 8002701 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 1.00 25.0 Na+ + F- = NaF - log_k -0.2 - delta_h 12 kJ - -gamma 0 0 - # Id: 5002700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -0.2 + delta_h 12 kJ + -gamma 0 0 + # Id: 5002700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Sn(OH)2 + 2 H+ + Cl- = SnCl+ + 2 H2O - log_k 8.734 - delta_h 0 kJ - -gamma 0 0 - # Id: 7901801 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 8.734 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901801 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Sn(OH)2 + 2 H+ + 2 Cl- = SnCl2 + 2 H2O - log_k 9.524 - delta_h 0 kJ - -gamma 0 0 - # Id: 7901802 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 9.524 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901802 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Sn(OH)2 + 2 H+ + 3 Cl- = SnCl3- + 2 H2O - log_k 8.3505 - delta_h 0 kJ - -gamma 0 0 - # Id: 7901803 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 2.00 25.0 + log_k 8.3505 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901803 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 2.00 25.0 Pb+2 + Cl- = PbCl+ - log_k 1.55 - delta_h 8.7 kJ - -gamma 0 0 - # Id: 6001800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 1.55 + delta_h 8.7 kJ + -gamma 0 0 + # Id: 6001800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Pb+2 + 2 Cl- = PbCl2 - log_k 2.2 - delta_h 12 kJ - -gamma 0 0 - # Id: 6001801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.2 + delta_h 12 kJ + -gamma 0 0 + # Id: 6001801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Pb+2 + 3 Cl- = PbCl3- - log_k 1.8 - delta_h 4 kJ - -gamma 0 0 - # Id: 6001802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 1.8 + delta_h 4 kJ + -gamma 0 0 + # Id: 6001802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Pb+2 + 4 Cl- = PbCl4-2 - log_k 1.46 - delta_h 14.7695 kJ - -gamma 0 0 - # Id: 6001803 - # log K source: SCD3.02 (1984 SEa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 1.46 + delta_h 14.7695 kJ + -gamma 0 0 + # Id: 6001803 + # log K source: SCD3.02 (1984 SEa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Tl+ + Cl- = TlCl - log_k 0.51 - delta_h -6.2 kJ - -gamma 0 0 - # Id: 8701800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 0.51 + delta_h -6.2 kJ + -gamma 0 0 + # Id: 8701800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Tl+ + 2 Cl- = TlCl2- - log_k 0.28 - delta_h 0 kJ - -gamma 0 0 - # Id: 8701801 - # log K source: SCD3.02 (1992 RAb) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 0.28 + delta_h 0 kJ + -gamma 0 0 + # Id: 8701801 + # log K source: SCD3.02 (1992 RAb) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Tl(OH)3 + 3 H+ + Cl- = TlCl+2 + 3 H2O - log_k 11.011 - delta_h 0 kJ - -gamma 0 0 - # Id: 8711800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 11.011 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Tl(OH)3 + 3 H+ + 2 Cl- = TlCl2+ + 3 H2O - log_k 16.771 - delta_h 0 kJ - -gamma 0 0 - # Id: 8711801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 16.771 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Tl(OH)3 + 3 H+ + 3 Cl- = TlCl3 + 3 H2O - log_k 19.791 - delta_h 0 kJ - -gamma 0 0 - # Id: 8711802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 19.791 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Tl(OH)3 + 3 H+ + 4 Cl- = TlCl4- + 3 H2O - log_k 21.591 - delta_h 0 kJ - -gamma 0 0 - # Id: 8711803 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 21.591 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711803 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Tl(OH)3 + Cl- + 2 H+ = TlOHCl+ + 2 H2O - log_k 10.629 - delta_h 0 kJ - -gamma 0 0 - # Id: 8711804 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 10.629 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711804 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Zn+2 + Cl- = ZnCl+ - log_k 0.4 - delta_h 5.4 kJ - -gamma 4 0 - # Id: 9501800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 0.4 + delta_h 5.4 kJ + -gamma 4 0 + # Id: 9501800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Zn+2 + 2 Cl- = ZnCl2 - log_k 0.6 - delta_h 37 kJ - -gamma 0 0 - # Id: 9501801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 0.6 + delta_h 37 kJ + -gamma 0 0 + # Id: 9501801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Zn+2 + 3 Cl- = ZnCl3- - log_k 0.5 - delta_h 39.999 kJ - -gamma 4 0 - # Id: 9501802 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 0.5 + delta_h 39.999 kJ + -gamma 4 0 + # Id: 9501802 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Zn+2 + 4 Cl- = ZnCl4-2 - log_k 0.199 - delta_h 45.8566 kJ - -gamma 5 0 - # Id: 9501803 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 0.199 + delta_h 45.8566 kJ + -gamma 5 0 + # Id: 9501803 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Zn+2 + H2O + Cl- = ZnOHCl + H+ - log_k -7.48 - delta_h 0 kJ - -gamma 0 0 - # Id: 9501804 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -7.48 + delta_h 0 kJ + -gamma 0 0 + # Id: 9501804 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Cd+2 + Cl- = CdCl+ - log_k 1.98 - delta_h 1 kJ - -gamma 0 0 - # Id: 1601800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 1.98 + delta_h 1 kJ + -gamma 0 0 + # Id: 1601800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Cd+2 + 2 Cl- = CdCl2 - log_k 2.6 - delta_h 3 kJ - -gamma 0 0 - # Id: 1601801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.6 + delta_h 3 kJ + -gamma 0 0 + # Id: 1601801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Cd+2 + 3 Cl- = CdCl3- - log_k 2.4 - delta_h 10 kJ - -gamma 0 0 - # Id: 1601802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.4 + delta_h 10 kJ + -gamma 0 0 + # Id: 1601802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Cd+2 + H2O + Cl- = CdOHCl + H+ - log_k -7.404 - delta_h 18.2213 kJ - -gamma 0 0 - # Id: 1601803 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -7.404 + delta_h 18.2213 kJ + -gamma 0 0 + # Id: 1601803 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Hg(OH)2 + 2 H+ + Cl- = HgCl+ + 2 H2O - log_k 13.494 - delta_h -62.72 kJ - -gamma 0 0 - # Id: 3611800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 13.494 + delta_h -62.72 kJ + -gamma 0 0 + # Id: 3611800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Hg(OH)2 + 2 H+ + 2 Cl- = HgCl2 + 2 H2O - log_k 20.194 - delta_h -92.42 kJ - -gamma 0 0 - # Id: 3611801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 20.194 + delta_h -92.42 kJ + -gamma 0 0 + # Id: 3611801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Hg(OH)2 + 2 H+ + 3 Cl- = HgCl3- + 2 H2O - log_k 21.194 - delta_h -94.02 kJ - -gamma 0 0 - # Id: 3611802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 21.194 + delta_h -94.02 kJ + -gamma 0 0 + # Id: 3611802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Hg(OH)2 + 2 H+ + 4 Cl- = HgCl4-2 + 2 H2O - log_k 21.794 - delta_h -100.72 kJ - -gamma 0 0 - # Id: 3611803 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 21.794 + delta_h -100.72 kJ + -gamma 0 0 + # Id: 3611803 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Hg(OH)2 + Cl- + I- + 2 H+ = HgClI + 2 H2O - log_k 25.532 - delta_h -135.3 kJ - -gamma 0 0 - # Id: 3611804 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k 25.532 + delta_h -135.3 kJ + -gamma 0 0 + # Id: 3611804 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Hg(OH)2 + H+ + Cl- = HgClOH + H2O - log_k 10.444 - delta_h -42.72 kJ - -gamma 0 0 - # Id: 3611805 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 + log_k 10.444 + delta_h -42.72 kJ + -gamma 0 0 + # Id: 3611805 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 Cu+2 + Cl- = CuCl+ - log_k 0.2 - delta_h 8.3 kJ - -gamma 4 0 - # Id: 2311800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 0.2 + delta_h 8.3 kJ + -gamma 4 0 + # Id: 2311800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Cu+2 + 2 Cl- = CuCl2 - log_k -0.26 - delta_h 44.183 kJ - -gamma 0 0 - # Id: 2311801 - # log K source: SCD3.02 (1989 IPa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -0.26 + delta_h 44.183 kJ + -gamma 0 0 + # Id: 2311801 + # log K source: SCD3.02 (1989 IPa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Cu+2 + 3 Cl- = CuCl3- - log_k -2.29 - delta_h 57.279 kJ - -gamma 4 0 - # Id: 2311802 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -2.29 + delta_h 57.279 kJ + -gamma 4 0 + # Id: 2311802 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Cu+2 + 4 Cl- = CuCl4-2 - log_k -4.59 - delta_h 32.5515 kJ - -gamma 5 0 - # Id: 2311803 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -4.59 + delta_h 32.5515 kJ + -gamma 5 0 + # Id: 2311803 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Cu+ + 2 Cl- = CuCl2- - log_k 5.42 - delta_h -1.7573 kJ - -gamma 4 0 - # Id: 2301800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 5.42 + delta_h -1.7573 kJ + -gamma 4 0 + # Id: 2301800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Cu+ + 3 Cl- = CuCl3-2 - log_k 4.75 - delta_h 1.0878 kJ - -gamma 5 0 - # Id: 2301801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 4.75 + delta_h 1.0878 kJ + -gamma 5 0 + # Id: 2301801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Cu+ + Cl- = CuCl - log_k 3.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 2301802 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 3.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 2301802 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Ag+ + Cl- = AgCl - log_k 3.31 - delta_h -12 kJ - -gamma 0 0 - # Id: 201800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 3.31 + delta_h -12 kJ + -gamma 0 0 + # Id: 201800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ag+ + 2 Cl- = AgCl2- - log_k 5.25 - delta_h -16 kJ - -gamma 0 0 - # Id: 201801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 5.25 + delta_h -16 kJ + -gamma 0 0 + # Id: 201801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ag+ + 3 Cl- = AgCl3-2 - log_k 5.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 201802 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 5.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 201802 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Ag+ + 4 Cl- = AgCl4-3 - log_k 5.51 - delta_h 0 kJ - -gamma 0 0 - # Id: 201803 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 5.51 + delta_h 0 kJ + -gamma 0 0 + # Id: 201803 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Ni+2 + Cl- = NiCl+ - log_k 0.408 - delta_h 2 kJ - -gamma 0 0 - # Id: 5401800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 + log_k 0.408 + delta_h 2 kJ + -gamma 0 0 + # Id: 5401800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 Ni+2 + 2 Cl- = NiCl2 - log_k -1.89 - delta_h 0 kJ - -gamma 0 0 - # Id: 5401801 - # log K source: SCD3.02 (1989 IPa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -1.89 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401801 + # log K source: SCD3.02 (1989 IPa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Co+2 + Cl- = CoCl+ - log_k 0.539 - delta_h 2 kJ - -gamma 0 0 - # Id: 2001800 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 + log_k 0.539 + delta_h 2 kJ + -gamma 0 0 + # Id: 2001800 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 Co+3 + Cl- = CoCl+2 - log_k 2.3085 - delta_h 16 kJ - -gamma 0 0 - # Id: 2011800 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 + log_k 2.3085 + delta_h 16 kJ + -gamma 0 0 + # Id: 2011800 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 Fe+3 + Cl- = FeCl+2 - log_k 1.48 - delta_h 23 kJ - -gamma 5 0 - # Id: 2811800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 1.48 + delta_h 23 kJ + -gamma 5 0 + # Id: 2811800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Fe+3 + 2 Cl- = FeCl2+ - log_k 2.13 - delta_h 0 kJ - -gamma 5 0 - # Id: 2811801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 2.13 + delta_h 0 kJ + -gamma 5 0 + # Id: 2811801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Fe+3 + 3 Cl- = FeCl3 - log_k 1.13 - delta_h 0 kJ - -gamma 0 0 - # Id: 2811802 - # log K source: Nord90 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 1.13 + delta_h 0 kJ + -gamma 0 0 + # Id: 2811802 + # log K source: Nord90 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Mn+2 + Cl- = MnCl+ - log_k 0.1 - delta_h 0 kJ - -gamma 5 0 - # Id: 4701800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 20.0 + log_k 0.1 + delta_h 0 kJ + -gamma 5 0 + # Id: 4701800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 20.0 Mn+2 + 2 Cl- = MnCl2 - log_k 0.25 - delta_h 0 kJ - -gamma 0 0 - # Id: 4701801 - # log K source: Nord90 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 0.25 + delta_h 0 kJ + -gamma 0 0 + # Id: 4701801 + # log K source: Nord90 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Mn+2 + 3 Cl- = MnCl3- - log_k -0.31 - delta_h 0 kJ - -gamma 5 0 - # Id: 4701802 - # log K source: Nord90 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -0.31 + delta_h 0 kJ + -gamma 5 0 + # Id: 4701802 + # log K source: Nord90 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Cr(OH)2+ + 2 H+ + Cl- = CrCl+2 + 2 H2O - log_k 9.6808 - delta_h -103.62 kJ - -gamma 0 0 - # Id: 2111800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 + log_k 9.6808 + delta_h -103.62 kJ + -gamma 0 0 + # Id: 2111800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 Cr(OH)2+ + 2 Cl- + 2 H+ = CrCl2+ + 2 H2O - log_k 8.658 - delta_h -39.2208 kJ - -gamma 0 0 - # Id: 2111801 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 8.658 + delta_h -39.2208 kJ + -gamma 0 0 + # Id: 2111801 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Cr(OH)2+ + 2 Cl- + H+ = CrOHCl2 + H2O - log_k 2.9627 - delta_h 0 kJ - -gamma 0 0 - # Id: 2111802 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 2.9627 + delta_h 0 kJ + -gamma 0 0 + # Id: 2111802 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: VO+2 + Cl- = VOCl+ - log_k 0.448 - delta_h 0 kJ - -gamma 0 0 - # Id: 9021800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 + log_k 0.448 + delta_h 0 kJ + -gamma 0 0 + # Id: 9021800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 U+4 + Cl- = UCl+3 - log_k 1.7 - delta_h -20 kJ - -gamma 0 0 - # Id: 8911800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 1.7 + delta_h -20 kJ + -gamma 0 0 + # Id: 8911800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 UO2+2 + Cl- = UO2Cl+ - log_k 0.21 - delta_h 16 kJ - -gamma 0 0 - # Id: 8931800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 0.21 + delta_h 16 kJ + -gamma 0 0 + # Id: 8931800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Be+2 + Cl- = BeCl+ - log_k 0.2009 - delta_h 0 kJ - -gamma 5 0 - # Id: 1101801 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.70 20.0 + log_k 0.2009 + delta_h 0 kJ + -gamma 5 0 + # Id: 1101801 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.70 20.0 Sn(OH)2 + 2 H+ + Br- = SnBr+ + 2 H2O - log_k 8.254 - delta_h 0 kJ - -gamma 0 0 - # Id: 7901301 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 8.254 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901301 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Sn(OH)2 + 2 H+ + 2 Br- = SnBr2 + 2 H2O - log_k 8.794 - delta_h 0 kJ - -gamma 0 0 - # Id: 7901302 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 8.794 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901302 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Sn(OH)2 + 2 H+ + 3 Br- = SnBr3- + 2 H2O - log_k 7.48 - delta_h 0 kJ - -gamma 0 0 - # Id: 7901303 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 3.00 25.0 + log_k 7.48 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901303 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 3.00 25.0 Pb+2 + Br- = PbBr+ - log_k 1.7 - delta_h 8 kJ - -gamma 0 0 - # Id: 6001300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 1.7 + delta_h 8 kJ + -gamma 0 0 + # Id: 6001300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Pb+2 + 2 Br- = PbBr2 - log_k 2.6 - delta_h -4 kJ - -gamma 0 0 - # Id: 6001301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.6 + delta_h -4 kJ + -gamma 0 0 + # Id: 6001301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Tl+ + Br- = TlBr - log_k 0.91 - delta_h -12 kJ - -gamma 0 0 - # Id: 8701300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 0.91 + delta_h -12 kJ + -gamma 0 0 + # Id: 8701300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Tl+ + 2 Br- = TlBr2- - log_k -0.384 - delta_h 12.36 kJ - -gamma 0 0 - # Id: 8701301 - # log K source: NIST46.3 - # Delta H source: NIST2.1.1 - #T and ionic strength: 4.00 25.0 + log_k -0.384 + delta_h 12.36 kJ + -gamma 0 0 + # Id: 8701301 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 + #T and ionic strength: 4.00 25.0 Tl+ + Br- + Cl- = TlBrCl- - log_k 0.8165 - delta_h 0 kJ - -gamma 0 0 - # Id: 8701302 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 0.8165 + delta_h 0 kJ + -gamma 0 0 + # Id: 8701302 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Tl+ + I- + Br- = TlIBr- - log_k 2.185 - delta_h 0 kJ - -gamma 0 0 - # Id: 8703802 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 2.185 + delta_h 0 kJ + -gamma 0 0 + # Id: 8703802 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Tl(OH)3 + 3 H+ + Br- = TlBr+2 + 3 H2O - log_k 12.803 - delta_h 0 kJ - -gamma 0 0 - # Id: 8711300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 12.803 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Tl(OH)3 + 3 H+ + 2 Br- = TlBr2+ + 3 H2O - log_k 20.711 - delta_h 0 kJ - -gamma 0 0 - # Id: 8711301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 20.711 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Tl(OH)3 + 3 Br- + 3 H+ = TlBr3 + 3 H2O - log_k 27.0244 - delta_h 0 kJ - -gamma 0 0 - # Id: 8711302 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 27.0244 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711302 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Tl(OH)3 + 4 Br- + 3 H+ = TlBr4- + 3 H2O - log_k 31.1533 - delta_h 0 kJ - -gamma 0 0 - # Id: 8711303 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 31.1533 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711303 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Zn+2 + Br- = ZnBr+ - log_k -0.07 - delta_h 1 kJ - -gamma 0 0 - # Id: 9501300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -0.07 + delta_h 1 kJ + -gamma 0 0 + # Id: 9501300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Zn+2 + 2 Br- = ZnBr2 - log_k -0.98 - delta_h 0 kJ - -gamma 0 0 - # Id: 9501301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -0.98 + delta_h 0 kJ + -gamma 0 0 + # Id: 9501301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Cd+2 + Br- = CdBr+ - log_k 2.15 - delta_h -3 kJ - -gamma 0 0 - # Id: 1601300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.15 + delta_h -3 kJ + -gamma 0 0 + # Id: 1601300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Cd+2 + 2 Br- = CdBr2 - log_k 3 - delta_h -3 kJ - -gamma 0 0 - # Id: 1601301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 3 + delta_h -3 kJ + -gamma 0 0 + # Id: 1601301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Hg(OH)2 + 2 H+ + Br- = HgBr+ + 2 H2O - log_k 15.803 - delta_h -81.92 kJ - -gamma 0 0 - # Id: 3611301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.50 25.0 + log_k 15.803 + delta_h -81.92 kJ + -gamma 0 0 + # Id: 3611301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 Hg(OH)2 + 2 H+ + 2 Br- = HgBr2 + 2 H2O - log_k 24.2725 - delta_h -127.12 kJ - -gamma 0 0 - # Id: 3611302 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.50 25.0 + log_k 24.2725 + delta_h -127.12 kJ + -gamma 0 0 + # Id: 3611302 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 Hg(OH)2 + 2 H+ + 3 Br- = HgBr3- + 2 H2O - log_k 26.7025 - delta_h -138.82 kJ - -gamma 0 0 - # Id: 3611303 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.50 25.0 + log_k 26.7025 + delta_h -138.82 kJ + -gamma 0 0 + # Id: 3611303 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 Hg(OH)2 + 2 H+ + 4 Br- = HgBr4-2 + 2 H2O - log_k 27.933 - delta_h -153.72 kJ - -gamma 0 0 - # Id: 3611304 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.50 25.0 + log_k 27.933 + delta_h -153.72 kJ + -gamma 0 0 + # Id: 3611304 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 Hg(OH)2 + Br- + Cl- + 2 H+ = HgBrCl + 2 H2O - log_k 22.1811 - delta_h -113.77 kJ - -gamma 0 0 - # Id: 3611305 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k 22.1811 + delta_h -113.77 kJ + -gamma 0 0 + # Id: 3611305 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Hg(OH)2 + Br- + I- + 2 H+ = HgBrI + 2 H2O - log_k 27.3133 - delta_h -151.27 kJ - -gamma 0 0 - # Id: 3611306 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k 27.3133 + delta_h -151.27 kJ + -gamma 0 0 + # Id: 3611306 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Hg(OH)2 + Br- + 3 I- + 2 H+ = HgBrI3-2 + 2 H2O - log_k 34.2135 - delta_h 0 kJ - -gamma 0 0 - # Id: 3611307 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 34.2135 + delta_h 0 kJ + -gamma 0 0 + # Id: 3611307 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Hg(OH)2 + 2 Br- + 2 I- + 2 H+ = HgBr2I2-2 + 2 H2O - log_k 32.3994 - delta_h 0 kJ - -gamma 0 0 - # Id: 3611308 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 32.3994 + delta_h 0 kJ + -gamma 0 0 + # Id: 3611308 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Hg(OH)2 + 3 Br- + I- + 2 H+ = HgBr3I-2 + 2 H2O - log_k 30.1528 - delta_h 0 kJ - -gamma 0 0 - # Id: 3611309 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 30.1528 + delta_h 0 kJ + -gamma 0 0 + # Id: 3611309 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Hg(OH)2 + H+ + Br- = HgBrOH + H2O - log_k 12.433 - delta_h 0 kJ - -gamma 0 0 - # Id: 3613301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 + log_k 12.433 + delta_h 0 kJ + -gamma 0 0 + # Id: 3613301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 Ag+ + Br- = AgBr - log_k 4.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 201300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 4.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 201300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Ag+ + 2 Br- = AgBr2- - log_k 7.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 201301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 7.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 201301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Ag+ + 3 Br- = AgBr3-2 - log_k 8.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 201302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 8.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 201302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Ni+2 + Br- = NiBr+ - log_k 0.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 5401300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 0.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Cr(OH)2+ + Br- + 2 H+ = CrBr+2 + 2 H2O - log_k 7.5519 - delta_h -46.9068 kJ - -gamma 0 0 - # Id: 2111300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 7.5519 + delta_h -46.9068 kJ + -gamma 0 0 + # Id: 2111300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Be+2 + Br- = BeBr+ - log_k 0.1009 - delta_h 0 kJ - -gamma 5 0 - # Id: 1101301 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.70 20.0 + log_k 0.1009 + delta_h 0 kJ + -gamma 5 0 + # Id: 1101301 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.70 20.0 Pb+2 + I- = PbI+ - log_k 2 - delta_h 0 kJ - -gamma 0 0 - # Id: 6003800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 2 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Pb+2 + 2 I- = PbI2 - log_k 3.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 6003801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 3.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Tl+ + I- = TlI - log_k 1.4279 - delta_h 0 kJ - -gamma 0 0 - # Id: 8703800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 1.4279 + delta_h 0 kJ + -gamma 0 0 + # Id: 8703800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Tl+ + 2 I- = TlI2- - log_k 1.8588 - delta_h 0 kJ - -gamma 0 0 - # Id: 8703801 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 1.8588 + delta_h 0 kJ + -gamma 0 0 + # Id: 8703801 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Tl(OH)3 + 4 I- + 3 H+ = TlI4- + 3 H2O - log_k 34.7596 - delta_h 0 kJ - -gamma 0 0 - # Id: 8713800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 34.7596 + delta_h 0 kJ + -gamma 0 0 + # Id: 8713800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Zn+2 + I- = ZnI+ - log_k -2.0427 - delta_h -4 kJ - -gamma 0 0 - # Id: 9503800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 3.00 25.0 + log_k -2.0427 + delta_h -4 kJ + -gamma 0 0 + # Id: 9503800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 3.00 25.0 Zn+2 + 2 I- = ZnI2 - log_k -1.69 - delta_h 0 kJ - -gamma 0 0 - # Id: 9503801 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -1.69 + delta_h 0 kJ + -gamma 0 0 + # Id: 9503801 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Cd+2 + I- = CdI+ - log_k 2.28 - delta_h -9.6 kJ - -gamma 0 0 - # Id: 1603800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.28 + delta_h -9.6 kJ + -gamma 0 0 + # Id: 1603800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Cd+2 + 2 I- = CdI2 - log_k 3.92 - delta_h -12 kJ - -gamma 0 0 - # Id: 1603801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 3.92 + delta_h -12 kJ + -gamma 0 0 + # Id: 1603801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Hg(OH)2 + 2 H+ + I- = HgI+ + 2 H2O - log_k 19.603 - delta_h -111.22 kJ - -gamma 0 0 - # Id: 3613801 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 + log_k 19.603 + delta_h -111.22 kJ + -gamma 0 0 + # Id: 3613801 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 Hg(OH)2 + 2 H+ + 2 I- = HgI2 + 2 H2O - log_k 30.8225 - delta_h -182.72 kJ - -gamma 0 0 - # Id: 3613802 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 + log_k 30.8225 + delta_h -182.72 kJ + -gamma 0 0 + # Id: 3613802 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 Hg(OH)2 + 2 H+ + 3 I- = HgI3- + 2 H2O - log_k 34.6025 - delta_h -194.22 kJ - -gamma 0 0 - # Id: 3613803 - # log K source: NIST46.4 - # Delta H source: NIST2.1.1 - #T and ionic strength: 0.50 25.0 + log_k 34.6025 + delta_h -194.22 kJ + -gamma 0 0 + # Id: 3613803 + # log K source: NIST46.4 + # Delta H source: NIST2.1.1 + #T and ionic strength: 0.50 25.0 Hg(OH)2 + 2 H+ + 4 I- = HgI4-2 + 2 H2O - log_k 36.533 - delta_h -220.72 kJ - -gamma 0 0 - # Id: 3613804 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 + log_k 36.533 + delta_h -220.72 kJ + -gamma 0 0 + # Id: 3613804 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 Ag+ + I- = AgI - log_k 6.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 203800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 18.0 + log_k 6.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 203800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 18.0 Ag+ + 2 I- = AgI2- - log_k 11.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 203801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 18.0 + log_k 11.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 203801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 18.0 Ag+ + 3 I- = AgI3-2 - log_k 12.6 - delta_h -122 kJ - -gamma 0 0 - # Id: 203802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 12.6 + delta_h -122 kJ + -gamma 0 0 + # Id: 203802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ag+ + 4 I- = AgI4-3 - log_k 14.229 - delta_h 0 kJ - -gamma 0 0 - # Id: 203803 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 2.00 25.0 + log_k 14.229 + delta_h 0 kJ + -gamma 0 0 + # Id: 203803 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 2.00 25.0 Cr(OH)2+ + I- + 2 H+ = CrI+2 + 2 H2O - log_k 4.8289 - delta_h 0 kJ - -gamma 0 0 - # Id: 2113800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 4.8289 + delta_h 0 kJ + -gamma 0 0 + # Id: 2113800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: H+ + HS- = H2S - log_k 7.02 - delta_h -22 kJ - -gamma 0 0 - # Id: 3307300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 7.02 + delta_h -22 kJ + -gamma 0 0 + # Id: 3307300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Pb+2 + 2 HS- = Pb(HS)2 - log_k 15.27 - delta_h 0 kJ - -gamma 0 0 - # Id: 6007300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 15.27 + delta_h 0 kJ + -gamma 0 0 + # Id: 6007300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Pb+2 + 3 HS- = Pb(HS)3- - log_k 16.57 - delta_h 0 kJ - -gamma 0 0 - # Id: 6007301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 16.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 6007301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Tl+ + HS- = TlHS - log_k 2.474 - delta_h 0 kJ - -gamma 0 0 - # Id: 8707300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 2.474 + delta_h 0 kJ + -gamma 0 0 + # Id: 8707300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 2 Tl+ + HS- = Tl2HS+ - log_k 5.974 - delta_h 0 kJ - -gamma 0 0 - # Id: 8707301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 5.974 + delta_h 0 kJ + -gamma 0 0 + # Id: 8707301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 2 Tl+ + 3 HS- + H2O = Tl2OH(HS)3-2 + H+ - log_k 1.0044 - delta_h 0 kJ - -gamma 0 0 - # Id: 8707302 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 1.0044 + delta_h 0 kJ + -gamma 0 0 + # Id: 8707302 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: 2 Tl+ + 2 HS- + 2 H2O = Tl2(OH)2(HS)2-2 + 2 H+ - log_k -11.0681 - delta_h 0 kJ - -gamma 0 0 - # Id: 8707303 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -11.0681 + delta_h 0 kJ + -gamma 0 0 + # Id: 8707303 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Zn+2 + 2 HS- = Zn(HS)2 - log_k 12.82 - delta_h 0 kJ - -gamma 0 0 - # Id: 9507300 - # log K source: DHa1993 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 12.82 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507300 + # log K source: DHa1993 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Zn+2 + 3 HS- = Zn(HS)3- - log_k 16.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 9507301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 16.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Zn+2 + 3 HS- = ZnS(HS)2-2 + H+ - log_k 6.12 - delta_h 0 kJ - -gamma 0 0 - # Id: 9507302 - # log K source: DHa1993 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 6.12 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507302 + # log K source: DHa1993 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Zn+2 + 2 HS- + 2 HS- = Zn(HS)4-2 - log_k 14.64 - delta_h 0 kJ - -gamma 0 0 - # Id: 9507303 - # log K source: DHa1993 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 14.64 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507303 + # log K source: DHa1993 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Zn+2 + 2 HS- = ZnS(HS)- + H+ - log_k 6.81 - delta_h 0 kJ - -gamma 0 0 - # Id: 9507304 - # log K source: DHa1993 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 6.81 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507304 + # log K source: DHa1993 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Cd+2 + HS- = CdHS+ - log_k 8.008 - delta_h 0 kJ - -gamma 0 0 - # Id: 1607300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 8.008 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Cd+2 + 2 HS- = Cd(HS)2 - log_k 15.212 - delta_h 0 kJ - -gamma 0 0 - # Id: 1607301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 15.212 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Cd+2 + 3 HS- = Cd(HS)3- - log_k 17.112 - delta_h 0 kJ - -gamma 0 0 - # Id: 1607302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 17.112 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Cd+2 + 4 HS- = Cd(HS)4-2 - log_k 19.308 - delta_h 0 kJ - -gamma 0 0 - # Id: 1607303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 19.308 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Hg(OH)2 + 2 HS- = HgS2-2 + 2 H2O - log_k 29.414 - delta_h 0 kJ - -gamma 0 0 - # Id: 3617300 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 + log_k 29.414 + delta_h 0 kJ + -gamma 0 0 + # Id: 3617300 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 Hg(OH)2 + 2 H+ + 2 HS- = Hg(HS)2 + 2 H2O - log_k 44.516 - delta_h 0 kJ - -gamma 0 0 - # Id: 3617301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 + log_k 44.516 + delta_h 0 kJ + -gamma 0 0 + # Id: 3617301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 Hg(OH)2 + H+ + 2 HS- = HgHS2- + 2 H2O - log_k 38.122 - delta_h 0 kJ - -gamma 0 0 - # Id: 3617302 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 + log_k 38.122 + delta_h 0 kJ + -gamma 0 0 + # Id: 3617302 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 Cu+2 + 3 HS- = Cu(HS)3- - log_k 25.899 - delta_h 0 kJ - -gamma 0 0 - # Id: 2317300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 25.899 + delta_h 0 kJ + -gamma 0 0 + # Id: 2317300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Ag+ + HS- = AgHS - log_k 13.8145 - delta_h 0 kJ - -gamma 0 0 - # Id: 207300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 20.0 + log_k 13.8145 + delta_h 0 kJ + -gamma 0 0 + # Id: 207300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 Ag+ + 2 HS- = Ag(HS)2- - log_k 17.9145 - delta_h 0 kJ - -gamma 0 0 - # Id: 207301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 20.0 + log_k 17.9145 + delta_h 0 kJ + -gamma 0 0 + # Id: 207301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 Fe+2 + 2 HS- = Fe(HS)2 - log_k 8.95 - delta_h 0 kJ - -gamma 0 0 - # Id: 2807300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 8.95 + delta_h 0 kJ + -gamma 0 0 + # Id: 2807300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Fe+2 + 3 HS- = Fe(HS)3- - log_k 10.987 - delta_h 0 kJ - -gamma 0 0 - # Id: 2807301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 10.987 + delta_h 0 kJ + -gamma 0 0 + # Id: 2807301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: HS- = S2-2 + H+ - log_k -11.7828 - delta_h 46.4 kJ - -gamma 0 0 - -no_check - # Id: 7317300 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k -11.7828 + delta_h 46.4 kJ + -gamma 0 0 + -no_check + # Id: 7317300 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: HS- = S3-2 + H+ - log_k -10.7667 - delta_h 42.2 kJ - -gamma 0 0 - -no_check - # Id: 7317301 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k -10.7667 + delta_h 42.2 kJ + -gamma 0 0 + -no_check + # Id: 7317301 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: HS- = S4-2 + H+ - log_k -9.9608 - delta_h 39.3 kJ - -gamma 0 0 - -no_check - # Id: 7317302 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k -9.9608 + delta_h 39.3 kJ + -gamma 0 0 + -no_check + # Id: 7317302 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: HS- = S5-2 + H+ - log_k -9.3651 - delta_h 37.6 kJ - -gamma 0 0 - -no_check - # Id: 7317303 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k -9.3651 + delta_h 37.6 kJ + -gamma 0 0 + -no_check + # Id: 7317303 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: HS- = S6-2 + H+ - log_k -9.881 - delta_h 0 kJ - -gamma 0 0 - -no_check - # Id: 7317304 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -9.881 + delta_h 0 kJ + -gamma 0 0 + -no_check + # Id: 7317304 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: 2 Sb(OH)3 + 4 HS- + 2 H+ = Sb2S4-2 + 6 H2O - log_k 49.3886 - delta_h -321.78 kJ - -gamma 0 0 - # Id: 7407300 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k 49.3886 + delta_h -321.78 kJ + -gamma 0 0 + # Id: 7407300 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Cu+ + 2 HS- = Cu(S4)2-3 + 2 H+ - log_k 3.39 - delta_h 0 kJ - -gamma 23 0 - -no_check - # Id: 2307300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 3.39 + delta_h 0 kJ + -gamma 23 0 + -no_check + # Id: 2307300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Cu+ + 2 HS- = CuS4S5-3 + 2 H+ - log_k 2.66 - delta_h 0 kJ - -gamma 25 0 - -no_check - # Id: 2307301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 2.66 + delta_h 0 kJ + -gamma 25 0 + -no_check + # Id: 2307301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Ag+ + 2 HS- = Ag(S4)2-3 + 2 H+ - log_k 0.991 - delta_h 0 kJ - -gamma 22 0 - -no_check - # Id: 207302 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 0.991 + delta_h 0 kJ + -gamma 22 0 + -no_check + # Id: 207302 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Ag+ + 2 HS- = AgS4S5-3 + 2 H+ - log_k 0.68 - delta_h 0 kJ - -gamma 24 0 - -no_check - # Id: 207303 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 0.68 + delta_h 0 kJ + -gamma 24 0 + -no_check + # Id: 207303 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Ag+ + 2 HS- = Ag(HS)S4-2 + H+ - log_k 10.431 - delta_h 0 kJ - -gamma 15 0 - -no_check - # Id: 207304 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 10.431 + delta_h 0 kJ + -gamma 15 0 + -no_check + # Id: 207304 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: H+ + SO4-2 = HSO4- - log_k 1.99 - delta_h 22 kJ - -gamma 4.5 0 - # Id: 3307320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 1.99 + delta_h 22 kJ + -gamma 4.5 0 + # Id: 3307320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 NH4+ + SO4-2 = NH4SO4- - log_k 1.03 - delta_h 0 kJ - -gamma 5 0 - # Id: 4907320 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 1.03 + delta_h 0 kJ + -gamma 5 0 + # Id: 4907320 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Pb+2 + SO4-2 = PbSO4 - log_k 2.69 - delta_h 0 kJ - -gamma 0 0 - # Id: 6007320 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 2.69 + delta_h 0 kJ + -gamma 0 0 + # Id: 6007320 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Pb+2 + 2 SO4-2 = Pb(SO4)2-2 - log_k 3.47 - delta_h 0 kJ - -gamma 0 0 - # Id: 6007321 - # log K source: SCD3.02 (1960 RKa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 3.47 + delta_h 0 kJ + -gamma 0 0 + # Id: 6007321 + # log K source: SCD3.02 (1960 RKa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Al+3 + SO4-2 = AlSO4+ - log_k 3.89 - delta_h 28 kJ - -gamma 4.5 0 - # Id: 307320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 3.89 + delta_h 28 kJ + -gamma 4.5 0 + # Id: 307320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Al+3 + 2 SO4-2 = Al(SO4)2- - log_k 4.92 - delta_h 11.9 kJ - -gamma 4.5 0 - # Id: 307321 - # log K source: Nord90 - # Delta H source: Nord90 - #T and ionic strength: 0.00 25.0 + log_k 4.92 + delta_h 11.9 kJ + -gamma 4.5 0 + # Id: 307321 + # log K source: Nord90 + # Delta H source: Nord90 + #T and ionic strength: 0.00 25.0 Tl+ + SO4-2 = TlSO4- - log_k 1.37 - delta_h -0.8 kJ - -gamma 0 0 - # Id: 8707320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 1.37 + delta_h -0.8 kJ + -gamma 0 0 + # Id: 8707320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Zn+2 + SO4-2 = ZnSO4 - log_k 2.34 - delta_h 6.2 kJ - -gamma 0 0 - # Id: 9507320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.34 + delta_h 6.2 kJ + -gamma 0 0 + # Id: 9507320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Zn+2 + 2 SO4-2 = Zn(SO4)2-2 - log_k 3.28 - delta_h 0 kJ - -gamma 0 0 - # Id: 9507321 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 3.28 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507321 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Cd+2 + SO4-2 = CdSO4 - log_k 2.37 - delta_h 8.7 kJ - -gamma 0 0 - # Id: 1607320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.37 + delta_h 8.7 kJ + -gamma 0 0 + # Id: 1607320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Cd+2 + 2 SO4-2 = Cd(SO4)2-2 - log_k 3.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 1607321 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 3.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607321 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Hg(OH)2 + 2 H+ + SO4-2 = HgSO4 + 2 H2O - log_k 8.612 - delta_h 0 kJ - -gamma 0 0 - # Id: 3617320 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 + log_k 8.612 + delta_h 0 kJ + -gamma 0 0 + # Id: 3617320 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 Cu+2 + SO4-2 = CuSO4 - log_k 2.36 - delta_h 8.7 kJ - -gamma 0 0 - # Id: 2317320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.36 + delta_h 8.7 kJ + -gamma 0 0 + # Id: 2317320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ag+ + SO4-2 = AgSO4- - log_k 1.3 - delta_h 6.2 kJ - -gamma 0 0 - # Id: 207320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 1.3 + delta_h 6.2 kJ + -gamma 0 0 + # Id: 207320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ni+2 + SO4-2 = NiSO4 - log_k 2.3 - delta_h 5.8 kJ - -gamma 0 0 - # Id: 5407320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.3 + delta_h 5.8 kJ + -gamma 0 0 + # Id: 5407320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ni+2 + 2 SO4-2 = Ni(SO4)2-2 - log_k 0.82 - delta_h 0 kJ - -gamma 0 0 - # Id: 5407321 - # log K source: SCD3.02 (1978 BLa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 0.82 + delta_h 0 kJ + -gamma 0 0 + # Id: 5407321 + # log K source: SCD3.02 (1978 BLa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Co+2 + SO4-2 = CoSO4 - log_k 2.3 - delta_h 6.2 kJ - -gamma 0 0 - # Id: 2007320 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 2.3 + delta_h 6.2 kJ + -gamma 0 0 + # Id: 2007320 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Fe+2 + SO4-2 = FeSO4 - log_k 2.39 - delta_h 8 kJ - -gamma 0 0 - # Id: 2807320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.39 + delta_h 8 kJ + -gamma 0 0 + # Id: 2807320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Fe+3 + SO4-2 = FeSO4+ - log_k 4.05 - delta_h 25 kJ - -gamma 5 0 - # Id: 2817320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 4.05 + delta_h 25 kJ + -gamma 5 0 + # Id: 2817320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Fe+3 + 2 SO4-2 = Fe(SO4)2- - log_k 5.38 - delta_h 19.2 kJ - -gamma 0 0 - # Id: 2817321 - # log K source: Nord90 - # Delta H source: Nord90 - #T and ionic strength: 0.00 25.0 + log_k 5.38 + delta_h 19.2 kJ + -gamma 0 0 + # Id: 2817321 + # log K source: Nord90 + # Delta H source: Nord90 + #T and ionic strength: 0.00 25.0 Mn+2 + SO4-2 = MnSO4 - log_k 2.25 - delta_h 8.7 kJ - -gamma 0 0 - # Id: 4707320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.25 + delta_h 8.7 kJ + -gamma 0 0 + # Id: 4707320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Cr(OH)2+ + 2 H+ + SO4-2 = CrSO4+ + 2 H2O - log_k 12.9371 - delta_h -98.62 kJ - -gamma 0 0 - # Id: 2117320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 50.0 + log_k 12.9371 + delta_h -98.62 kJ + -gamma 0 0 + # Id: 2117320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 50.0 Cr(OH)2+ + H+ + SO4-2 = CrOHSO4 + H2O - log_k 8.2871 - delta_h 0 kJ - -gamma 0 0 - # Id: 2117321 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 + log_k 8.2871 + delta_h 0 kJ + -gamma 0 0 + # Id: 2117321 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 2 Cr(OH)2+ + SO4-2 + 2 H+ = Cr2(OH)2SO4+2 + 2 H2O - log_k 16.155 - delta_h 0 kJ - -gamma 0 0 - # Id: 2117323 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 16.155 + delta_h 0 kJ + -gamma 0 0 + # Id: 2117323 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: 2 Cr(OH)2+ + 2 SO4-2 + 2 H+ = Cr2(OH)2(SO4)2 + 2 H2O - log_k 17.9288 - delta_h 0 kJ - -gamma 0 0 - # Id: 2117324 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 17.9288 + delta_h 0 kJ + -gamma 0 0 + # Id: 2117324 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: U+4 + SO4-2 = USO4+2 - log_k 6.6 - delta_h 8 kJ - -gamma 0 0 - # Id: 8917320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 6.6 + delta_h 8 kJ + -gamma 0 0 + # Id: 8917320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 U+4 + 2 SO4-2 = U(SO4)2 - log_k 10.5 - delta_h 33 kJ - -gamma 0 0 - # Id: 8917321 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 10.5 + delta_h 33 kJ + -gamma 0 0 + # Id: 8917321 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 UO2+2 + SO4-2 = UO2SO4 - log_k 3.18 - delta_h 20 kJ - -gamma 0 0 - # Id: 8937320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 3.18 + delta_h 20 kJ + -gamma 0 0 + # Id: 8937320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 UO2+2 + 2 SO4-2 = UO2(SO4)2-2 - log_k 4.3 - delta_h 38 kJ - -gamma 0 0 - # Id: 8937321 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 4.3 + delta_h 38 kJ + -gamma 0 0 + # Id: 8937321 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 V+3 + SO4-2 = VSO4+ - log_k 2.674 - delta_h 0 kJ - -gamma 0 0 - # Id: 9017320 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 2.674 + delta_h 0 kJ + -gamma 0 0 + # Id: 9017320 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 VO+2 + SO4-2 = VOSO4 - log_k 2.44 - delta_h 17 kJ - -gamma 0 0 - # Id: 9027320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.44 + delta_h 17 kJ + -gamma 0 0 + # Id: 9027320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 VO2+ + SO4-2 = VO2SO4- - log_k 1.378 - delta_h 0 kJ - -gamma 0 0 - # Id: 9037320 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 + log_k 1.378 + delta_h 0 kJ + -gamma 0 0 + # Id: 9037320 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 Be+2 + SO4-2 = BeSO4 - log_k 2.19 - delta_h 29 kJ - -gamma 0 0 - # Id: 1107321 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 2.19 + delta_h 29 kJ + -gamma 0 0 + # Id: 1107321 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Be+2 + 2 SO4-2 = Be(SO4)2-2 - log_k 2.596 - delta_h 0 kJ - -gamma 0 0 - # Id: 1107322 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 2.596 + delta_h 0 kJ + -gamma 0 0 + # Id: 1107322 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Mg+2 + SO4-2 = MgSO4 - log_k 2.26 - delta_h 5.8 kJ - -gamma 0 0 - # Id: 4607320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.26 + delta_h 5.8 kJ + -gamma 0 0 + # Id: 4607320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ca+2 + SO4-2 = CaSO4 - log_k 2.36 - delta_h 7.1 kJ - -gamma 0 0 - # Id: 1507320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.36 + delta_h 7.1 kJ + -gamma 0 0 + # Id: 1507320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Sr+2 + SO4-2 = SrSO4 - log_k 2.3 - delta_h 8 kJ - -gamma 0 0 - # Id: 8007321 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 2.3 + delta_h 8 kJ + -gamma 0 0 + # Id: 8007321 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Li+ + SO4-2 = LiSO4- - log_k 0.64 - delta_h 0 kJ - -gamma 5 0 - # Id: 4407320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 0.64 + delta_h 0 kJ + -gamma 5 0 + # Id: 4407320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Na+ + SO4-2 = NaSO4- - log_k 0.73 - delta_h 1 kJ - -gamma 5.4 0 - # Id: 5007320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 0.73 + delta_h 1 kJ + -gamma 5.4 0 + # Id: 5007320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 K+ + SO4-2 = KSO4- - log_k 0.85 - delta_h 4.1 kJ - -gamma 5.4 0 - # Id: 4107320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 0.85 + delta_h 4.1 kJ + -gamma 5.4 0 + # Id: 4107320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 HSe- + H+ = H2Se - log_k 3.89 - delta_h 3.3 kJ - -gamma 0 0 - # Id: 3307600 - # log K source: NIST46.3 - # Delta H source: NIST2.1.1 - #T and ionic strength: 0.00 25.0 + log_k 3.89 + delta_h 3.3 kJ + -gamma 0 0 + # Id: 3307600 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 + #T and ionic strength: 0.00 25.0 2 Ag+ + HSe- = Ag2Se + H+ - log_k 34.911 - delta_h 0 kJ - -gamma 0 0 - # Id: 207600 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 34.911 + delta_h 0 kJ + -gamma 0 0 + # Id: 207600 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Ag+ + H2O + 2 HSe- = AgOH(Se)2-4 + 3 H+ - log_k -20.509 - delta_h 0 kJ - -gamma 0 0 - # Id: 207601 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k -20.509 + delta_h 0 kJ + -gamma 0 0 + # Id: 207601 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Mn+2 + HSe- = MnSe + H+ - log_k -5.385 - delta_h 0 kJ - -gamma 0 0 - # Id: 4707600 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k -5.385 + delta_h 0 kJ + -gamma 0 0 + # Id: 4707600 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 HSeO3- = SeO3-2 + H+ - log_k -8.4 - delta_h 5.02 kJ - -gamma 0 0 - # Id: 3307611 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -8.4 + delta_h 5.02 kJ + -gamma 0 0 + # Id: 3307611 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 HSeO3- + H+ = H2SeO3 - log_k 2.63 - delta_h 6.2 kJ - -gamma 0 0 - # Id: 3307610 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.63 + delta_h 6.2 kJ + -gamma 0 0 + # Id: 3307610 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Cd+2 + 2 HSeO3- = Cd(SeO3)2-2 + 2 H+ - log_k -10.884 - delta_h 0 kJ - -gamma 0 0 - # Id: 1607610 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k -10.884 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607610 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Ag+ + HSeO3- = AgSeO3- + H+ - log_k -5.592 - delta_h 0 kJ - -gamma 0 0 - # Id: 207610 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k -5.592 + delta_h 0 kJ + -gamma 0 0 + # Id: 207610 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Ag+ + 2 HSeO3- = Ag(SeO3)2-3 + 2 H+ - log_k -13.04 - delta_h 0 kJ - -gamma 0 0 - # Id: 207611 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k -13.04 + delta_h 0 kJ + -gamma 0 0 + # Id: 207611 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Fe+3 + HSeO3- = FeHSeO3+2 - log_k 3.422 - delta_h 25 kJ - -gamma 0 0 - # Id: 2817610 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 + log_k 3.422 + delta_h 25 kJ + -gamma 0 0 + # Id: 2817610 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 SeO4-2 + H+ = HSeO4- - log_k 1.7 - delta_h 23 kJ - -gamma 0 0 - # Id: 3307620 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 1.7 + delta_h 23 kJ + -gamma 0 0 + # Id: 3307620 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Zn+2 + SeO4-2 = ZnSeO4 - log_k 2.19 - delta_h 0 kJ - -gamma 0 0 - # Id: 9507620 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 2.19 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507620 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Zn+2 + 2 SeO4-2 = Zn(SeO4)2-2 - log_k 2.196 - delta_h 0 kJ - -gamma 0 0 - # Id: 9507621 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 2.196 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507621 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Cd+2 + SeO4-2 = CdSeO4 - log_k 2.27 - delta_h 0 kJ - -gamma 0 0 - # Id: 1607620 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 2.27 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607620 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Ni+2 + SeO4-2 = NiSeO4 - log_k 2.67 - delta_h 14 kJ - -gamma 0 0 - # Id: 5407620 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 2.67 + delta_h 14 kJ + -gamma 0 0 + # Id: 5407620 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Co+2 + SeO4-2 = CoSeO4 - log_k 2.7 - delta_h 12 kJ - -gamma 0 0 - # Id: 2007621 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 2.7 + delta_h 12 kJ + -gamma 0 0 + # Id: 2007621 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Mn+2 + SeO4-2 = MnSeO4 - log_k 2.43 - delta_h 14 kJ - -gamma 0 0 - # Id: 4707620 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 2.43 + delta_h 14 kJ + -gamma 0 0 + # Id: 4707620 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 NH4+ = NH3 + H+ - log_k -9.244 - delta_h 52 kJ - -gamma 0 0 - # Id: 3304900 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -9.244 + delta_h 52 kJ + -gamma 0 0 + # Id: 3304900 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ag+ + NH4+ = AgNH3+ + H+ - log_k -5.934 - delta_h -72 kJ - -gamma 0 0 - # Id: 204901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -5.934 + delta_h -72 kJ + -gamma 0 0 + # Id: 204901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ag+ + 2 NH4+ = Ag(NH3)2+ + 2 H+ - log_k -11.268 - delta_h -160 kJ - -gamma 0 0 - # Id: 204902 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -11.268 + delta_h -160 kJ + -gamma 0 0 + # Id: 204902 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Hg(OH)2 + H+ + NH4+ = HgNH3+2 + 2 H2O - log_k 5.75 - delta_h 0 kJ - -gamma 0 0 - # Id: 3614900 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 2.00 22.0 + log_k 5.75 + delta_h 0 kJ + -gamma 0 0 + # Id: 3614900 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 2.00 22.0 Hg(OH)2 + 2 NH4+ = Hg(NH3)2+2 + 2 H2O - log_k 5.506 - delta_h -246.72 kJ - -gamma 0 0 - # Id: 3614901 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 + log_k 5.506 + delta_h -246.72 kJ + -gamma 0 0 + # Id: 3614901 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 Hg(OH)2 + 3 NH4+ = Hg(NH3)3+2 + 2 H2O + H+ - log_k -3.138 - delta_h -312.72 kJ - -gamma 0 0 - # Id: 3614902 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 2.00 25.0 + log_k -3.138 + delta_h -312.72 kJ + -gamma 0 0 + # Id: 3614902 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 2.00 25.0 Hg(OH)2 + 4 NH4+ = Hg(NH3)4+2 + 2 H2O + 2 H+ - log_k -11.482 - delta_h -379.72 kJ - -gamma 0 0 - # Id: 3614903 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.10 25.0 + log_k -11.482 + delta_h -379.72 kJ + -gamma 0 0 + # Id: 3614903 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.10 25.0 Cu+2 + NH4+ = CuNH3+2 + H+ - log_k -5.234 - delta_h -72 kJ - -gamma 0 0 - # Id: 2314901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -5.234 + delta_h -72 kJ + -gamma 0 0 + # Id: 2314901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ni+2 + NH4+ = NiNH3+2 + H+ - log_k -6.514 - delta_h -67 kJ - -gamma 0 0 - # Id: 5404901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k -6.514 + delta_h -67 kJ + -gamma 0 0 + # Id: 5404901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Ni+2 + 2 NH4+ = Ni(NH3)2+2 + 2 H+ - log_k -13.598 - delta_h -111.6 kJ - -gamma 0 0 - # Id: 5404902 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k -13.598 + delta_h -111.6 kJ + -gamma 0 0 + # Id: 5404902 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Co+2 + NH4+ = Co(NH3)+2 + H+ - log_k -7.164 - delta_h -65 kJ - -gamma 0 0 - # Id: 2004900 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k -7.164 + delta_h -65 kJ + -gamma 0 0 + # Id: 2004900 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Co+2 + 2 NH4+ = Co(NH3)2+2 + 2 H+ - log_k -14.778 - delta_h 0 kJ - -gamma 0 0 - # Id: 2004901 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 2.00 25.0 + log_k -14.778 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004901 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 2.00 25.0 Co+2 + 3 NH4+ = Co(NH3)3+2 + 3 H+ - log_k -22.922 - delta_h 0 kJ - -gamma 0 0 - # Id: 2004902 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 2.00 25.0 + log_k -22.922 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004902 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 2.00 25.0 Co+2 + 4 NH4+ = Co(NH3)4+2 + 4 H+ - log_k -31.446 - delta_h 0 kJ - -gamma 0 0 - # Id: 2004903 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 2.00 30.0 + log_k -31.446 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004903 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 2.00 30.0 Co+2 + 5 NH4+ = Co(NH3)5+2 + 5 H+ - log_k -40.47 - delta_h 0 kJ - -gamma 0 0 - # Id: 2004904 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 2.00 30.0 + log_k -40.47 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004904 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 2.00 30.0 Co+3 + 6 NH4+ + H2O = Co(NH3)6OH+2 + 7 H+ - log_k -43.7148 - delta_h 0 kJ - -gamma 0 0 - # Id: 2014901 - # log K source: NIST2.1.1 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -43.7148 + delta_h 0 kJ + -gamma 0 0 + # Id: 2014901 + # log K source: NIST2.1.1 + # Delta H source: MTQ3.11 + #T and ionic strength: Co+3 + 5 NH4+ + Cl- = Co(NH3)5Cl+2 + 5 H+ - log_k -17.9584 - delta_h 113.38 kJ - -gamma 0 0 - # Id: 2014902 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k -17.9584 + delta_h 113.38 kJ + -gamma 0 0 + # Id: 2014902 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Co+3 + 6 NH4+ + Cl- = Co(NH3)6Cl+2 + 6 H+ - log_k -33.9179 - delta_h 104.34 kJ - -gamma 0 0 - # Id: 2014903 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k -33.9179 + delta_h 104.34 kJ + -gamma 0 0 + # Id: 2014903 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Co+3 + 6 NH4+ + Br- = Co(NH3)6Br+2 + 6 H+ - log_k -33.8884 - delta_h 110.57 kJ - -gamma 0 0 - # Id: 2014904 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k -33.8884 + delta_h 110.57 kJ + -gamma 0 0 + # Id: 2014904 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Co+3 + 6 NH4+ + I- = Co(NH3)6I+2 + 6 H+ - log_k -33.4808 - delta_h 115.44 kJ - -gamma 0 0 - # Id: 2014905 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k -33.4808 + delta_h 115.44 kJ + -gamma 0 0 + # Id: 2014905 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Co+3 + 6 NH4+ + SO4-2 = Co(NH3)6SO4+ + 6 H+ - log_k -28.9926 - delta_h 124.5 kJ - -gamma 0 0 - # Id: 2014906 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k -28.9926 + delta_h 124.5 kJ + -gamma 0 0 + # Id: 2014906 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Cr(OH)2+ + 6 NH4+ = Cr(NH3)6+3 + 2 H2O + 4 H+ - log_k -32.8952 - delta_h 0 kJ - -gamma 0 0 - # Id: 2114900 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 4.50 25.0 + log_k -32.8952 + delta_h 0 kJ + -gamma 0 0 + # Id: 2114900 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 4.50 25.0 Cr(OH)2+ + 5 NH4+ = Cr(NH3)5OH+2 + 4 H+ + H2O - log_k -30.2759 - delta_h 0 kJ - -gamma 0 0 - # Id: 2114901 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -30.2759 + delta_h 0 kJ + -gamma 0 0 + # Id: 2114901 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Cr(OH)2+ + 6 NH4+ + Cl- = Cr(NH3)6Cl+2 + 2 H2O + 4 H+ - log_k -31.7932 - delta_h 0 kJ - -gamma 0 0 - # Id: 2114904 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -31.7932 + delta_h 0 kJ + -gamma 0 0 + # Id: 2114904 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Cr(OH)2+ + 6 NH4+ + Br- = Cr(NH3)6Br+2 + 4 H+ + 2 H2O - log_k -31.887 - delta_h 0 kJ - -gamma 0 0 - # Id: 2114905 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -31.887 + delta_h 0 kJ + -gamma 0 0 + # Id: 2114905 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Cr(OH)2+ + 6 NH4+ + I- = Cr(NH3)6I+2 + 4 H+ + 2 H2O - log_k -32.008 - delta_h 0 kJ - -gamma 0 0 - # Id: 2114906 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -32.008 + delta_h 0 kJ + -gamma 0 0 + # Id: 2114906 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: #Cr(OH)2+ + 4NH4+ = cis+ + 4H+ -# log_k -29.8574 -# delta_h 0 kJ -# -gamma 0 0 -# # Id: 4902113 -# # log K source: MTQ3.11 -# # Delta H source: MTQ3.11 -# #T and ionic strength: +# log_k -29.8574 +# delta_h 0 kJ +# -gamma 0 0 +# # Id: 4902113 +# # log K source: MTQ3.11 +# # Delta H source: MTQ3.11 +# #T and ionic strength: #Cr(OH)2+ + 4NH4+ = trans+ + 4H+ -# log_k -30.5537 -# delta_h 0 kJ -# -gamma 0 0 -# # Id: 4902114 -# # log K source: MTQ3.11 -# # Delta H source: MTQ3.11 -# #T and ionic strength: +# log_k -30.5537 +# delta_h 0 kJ +# -gamma 0 0 +# # Id: 4902114 +# # log K source: MTQ3.11 +# # Delta H source: MTQ3.11 +# #T and ionic strength: Ca+2 + NH4+ = CaNH3+2 + H+ - log_k -9.144 - delta_h 0 kJ - -gamma 0 0 - # Id: 1504901 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 + log_k -9.144 + delta_h 0 kJ + -gamma 0 0 + # Id: 1504901 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 Ca+2 + 2 NH4+ = Ca(NH3)2+2 + 2 H+ - log_k -18.788 - delta_h 0 kJ - -gamma 0 0 - # Id: 1504902 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 + log_k -18.788 + delta_h 0 kJ + -gamma 0 0 + # Id: 1504902 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 Sr+2 + NH4+ = SrNH3+2 + H+ - log_k -9.344 - delta_h 0 kJ - -gamma 0 0 - # Id: 8004901 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 + log_k -9.344 + delta_h 0 kJ + -gamma 0 0 + # Id: 8004901 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 Ba+2 + NH4+ = BaNH3+2 + H+ - log_k -9.444 - delta_h 0 kJ - -gamma 0 0 - # Id: 1004901 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 + log_k -9.444 + delta_h 0 kJ + -gamma 0 0 + # Id: 1004901 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 Tl+ + NO2- = TlNO2 - log_k 0.83 - delta_h 0 kJ - -gamma 0 0 - # Id: 8704910 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 0.83 + delta_h 0 kJ + -gamma 0 0 + # Id: 8704910 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Ag+ + NO2- = AgNO2 - log_k 2.32 - delta_h -29 kJ - -gamma 0 0 - # Id: 204911 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 2.32 + delta_h -29 kJ + -gamma 0 0 + # Id: 204911 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ag+ + 2 NO2- = Ag(NO2)2- - log_k 2.51 - delta_h -46 kJ - -gamma 0 0 - # Id: 204910 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.51 + delta_h -46 kJ + -gamma 0 0 + # Id: 204910 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Cu+2 + NO2- = CuNO2+ - log_k 2.02 - delta_h 0 kJ - -gamma 0 0 - # Id: 2314911 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 2.02 + delta_h 0 kJ + -gamma 0 0 + # Id: 2314911 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Cu+2 + 2 NO2- = Cu(NO2)2 - log_k 3.03 - delta_h 0 kJ - -gamma 0 0 - # Id: 2314912 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 3.03 + delta_h 0 kJ + -gamma 0 0 + # Id: 2314912 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Co+2 + NO2- = CoNO2+ - log_k 0.848 - delta_h 0 kJ - -gamma 0 0 - # Id: 2004911 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 0.848 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004911 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Sn(OH)2 + 2 H+ + NO3- = SnNO3+ + 2 H2O - log_k 7.942 - delta_h 0 kJ - -gamma 0 0 - # Id: 7904921 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 7.942 + delta_h 0 kJ + -gamma 0 0 + # Id: 7904921 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Pb+2 + NO3- = PbNO3+ - log_k 1.17 - delta_h 2 kJ - -gamma 0 0 - # Id: 6004920 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 1.17 + delta_h 2 kJ + -gamma 0 0 + # Id: 6004920 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Pb+2 + 2 NO3- = Pb(NO3)2 - log_k 1.4 - delta_h -6.6 kJ - -gamma 0 0 - # Id: 6004921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 1.4 + delta_h -6.6 kJ + -gamma 0 0 + # Id: 6004921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Tl+ + NO3- = TlNO3 - log_k 0.33 - delta_h -2 kJ - -gamma 0 0 - # Id: 8704920 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 0.33 + delta_h -2 kJ + -gamma 0 0 + # Id: 8704920 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Tl(OH)3 + NO3- + 3 H+ = TlNO3+2 + 3 H2O - log_k 7.0073 - delta_h 0 kJ - -gamma 0 0 - # Id: 8714920 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 7.0073 + delta_h 0 kJ + -gamma 0 0 + # Id: 8714920 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Cd+2 + NO3- = CdNO3+ - log_k 0.5 - delta_h -21 kJ - -gamma 0 0 - # Id: 1604920 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 0.5 + delta_h -21 kJ + -gamma 0 0 + # Id: 1604920 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Cd+2 + 2 NO3- = Cd(NO3)2 - log_k 0.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 1604921 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 0.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 1604921 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Hg(OH)2 + 2 H+ + NO3- = HgNO3+ + 2 H2O - log_k 5.7613 - delta_h 0 kJ - -gamma 0 0 - # Id: 3614920 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 3.00 25.0 + log_k 5.7613 + delta_h 0 kJ + -gamma 0 0 + # Id: 3614920 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 Hg(OH)2 + 2 H+ + 2 NO3- = Hg(NO3)2 + 2 H2O - log_k 5.38 - delta_h 0 kJ - -gamma 0 0 - # Id: 3614921 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 3.00 25.0 + log_k 5.38 + delta_h 0 kJ + -gamma 0 0 + # Id: 3614921 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 Cu+2 + NO3- = CuNO3+ - log_k 0.5 - delta_h -4.1 kJ - -gamma 0 0 - # Id: 2314921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 0.5 + delta_h -4.1 kJ + -gamma 0 0 + # Id: 2314921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Cu+2 + 2 NO3- = Cu(NO3)2 - log_k -0.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 2314922 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -0.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2314922 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Zn+2 + NO3- = ZnNO3+ - log_k 0.4 - delta_h -4.6 kJ - -gamma 0 0 - # Id: 9504921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 0.4 + delta_h -4.6 kJ + -gamma 0 0 + # Id: 9504921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Zn+2 + 2 NO3- = Zn(NO3)2 - log_k -0.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 9504922 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -0.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 9504922 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Ag+ + NO3- = AgNO3 - log_k -0.1 - delta_h 22.6 kJ - -gamma 0 0 - # Id: 204920 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -0.1 + delta_h 22.6 kJ + -gamma 0 0 + # Id: 204920 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ni+2 + NO3- = NiNO3+ - log_k 0.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 5404921 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 0.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 5404921 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Co+2 + NO3- = CoNO3+ - log_k 0.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2004921 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 0.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004921 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Co+2 + 2 NO3- = Co(NO3)2 - log_k 0.5085 - delta_h 0 kJ - -gamma 0 0 - # Id: 2004922 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 + log_k 0.5085 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004922 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 Fe+3 + NO3- = FeNO3+2 - log_k 1 - delta_h -37 kJ - -gamma 0 0 - # Id: 2814921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 1 + delta_h -37 kJ + -gamma 0 0 + # Id: 2814921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Mn+2 + NO3- = MnNO3+ - log_k 0.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 4704921 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 0.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 4704921 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Mn+2 + 2 NO3- = Mn(NO3)2 - log_k 0.6 - delta_h -1.6569 kJ - -gamma 0 0 - # Id: 4704920 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 0.6 + delta_h -1.6569 kJ + -gamma 0 0 + # Id: 4704920 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Cr(OH)2+ + NO3- + 2 H+ = CrNO3+2 + 2 H2O - log_k 8.2094 - delta_h -65.4378 kJ - -gamma 0 0 - # Id: 2114920 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 8.2094 + delta_h -65.4378 kJ + -gamma 0 0 + # Id: 2114920 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: UO2+2 + NO3- = UO2NO3+ - log_k 0.3 - delta_h -12 kJ - -gamma 0 0 - # Id: 8934921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 0.3 + delta_h -12 kJ + -gamma 0 0 + # Id: 8934921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 VO2+ + NO3- = VO2NO3 - log_k -0.296 - delta_h 0 kJ - -gamma 0 0 - # Id: 9034920 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 + log_k -0.296 + delta_h 0 kJ + -gamma 0 0 + # Id: 9034920 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 Ca+2 + NO3- = CaNO3+ - log_k 0.5 - delta_h -5.4 kJ - -gamma 0 0 - # Id: 1504921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 0.5 + delta_h -5.4 kJ + -gamma 0 0 + # Id: 1504921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Sr+2 + NO3- = SrNO3+ - log_k 0.6 - delta_h -10 kJ - -gamma 0 0 - # Id: 8004921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 0.6 + delta_h -10 kJ + -gamma 0 0 + # Id: 8004921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ba+2 + NO3- = BaNO3+ - log_k 0.7 - delta_h -13 kJ - -gamma 0 0 - # Id: 1004921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 0.7 + delta_h -13 kJ + -gamma 0 0 + # Id: 1004921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 H+ + Cyanide- = HCyanide - log_k 9.21 - delta_h -43.63 kJ - -gamma 0 0 - # Id: 3301431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 9.21 + delta_h -43.63 kJ + -gamma 0 0 + # Id: 3301431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Cd+2 + Cyanide- = CdCyanide+ - log_k 6.01 - delta_h -30 kJ - -gamma 0 0 - # Id: 1601431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 6.01 + delta_h -30 kJ + -gamma 0 0 + # Id: 1601431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Cd+2 + 2 Cyanide- = Cd(Cyanide)2 - log_k 11.12 - delta_h -54.3 kJ - -gamma 0 0 - # Id: 1601432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 11.12 + delta_h -54.3 kJ + -gamma 0 0 + # Id: 1601432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Cd+2 + 3 Cyanide- = Cd(Cyanide)3- - log_k 15.65 - delta_h -90.3 kJ - -gamma 0 0 - # Id: 1601433 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 15.65 + delta_h -90.3 kJ + -gamma 0 0 + # Id: 1601433 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Cd+2 + 4 Cyanide- = Cd(Cyanide)4-2 - log_k 17.92 - delta_h -112 kJ - -gamma 0 0 - # Id: 1601434 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 17.92 + delta_h -112 kJ + -gamma 0 0 + # Id: 1601434 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Hg(OH)2 + 2 H+ + Cyanide- = HgCyanide+ + 2 H2O - log_k 23.194 - delta_h -136.72 kJ - -gamma 0 0 - # Id: 3611431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 23.194 + delta_h -136.72 kJ + -gamma 0 0 + # Id: 3611431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Hg(OH)2 + 2 H+ + 2 Cyanide- = Hg(Cyanide)2 + 2 H2O - log_k 38.944 - delta_h 154.28 kJ - -gamma 0 0 - # Id: 3611432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 38.944 + delta_h 154.28 kJ + -gamma 0 0 + # Id: 3611432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Hg(OH)2 + 2 H+ + 3 Cyanide- = Hg(Cyanide)3- + 2 H2O - log_k 42.504 - delta_h -262.72 kJ - -gamma 0 0 - # Id: 3611433 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 42.504 + delta_h -262.72 kJ + -gamma 0 0 + # Id: 3611433 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Hg(OH)2 + 2 H+ + 4 Cyanide- = Hg(Cyanide)4-2 + 2 H2O - log_k 45.164 - delta_h -288.72 kJ - -gamma 0 0 - # Id: 3611434 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 45.164 + delta_h -288.72 kJ + -gamma 0 0 + # Id: 3611434 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Cu+ + 2 Cyanide- = Cu(Cyanide)2- - log_k 21.9145 - delta_h -121 kJ - -gamma 0 0 - # Id: 2301432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 21.9145 + delta_h -121 kJ + -gamma 0 0 + # Id: 2301432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Cu+ + 3 Cyanide- = Cu(Cyanide)3-2 - log_k 27.2145 - delta_h -167.4 kJ - -gamma 0 0 - # Id: 2301433 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 27.2145 + delta_h -167.4 kJ + -gamma 0 0 + # Id: 2301433 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Cu+ + 4 Cyanide- = Cu(Cyanide)4-3 - log_k 28.7145 - delta_h -214.2 kJ - -gamma 0 0 - # Id: 2301431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 28.7145 + delta_h -214.2 kJ + -gamma 0 0 + # Id: 2301431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ag+ + 2 Cyanide- = Ag(Cyanide)2- - log_k 20.48 - delta_h -137 kJ - -gamma 0 0 - # Id: 201432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 20.48 + delta_h -137 kJ + -gamma 0 0 + # Id: 201432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ag+ + 3 Cyanide- = Ag(Cyanide)3-2 - log_k 21.7 - delta_h -140 kJ - -gamma 0 0 - # Id: 201433 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 21.7 + delta_h -140 kJ + -gamma 0 0 + # Id: 201433 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ag+ + H2O + Cyanide- = Ag(Cyanide)OH- + H+ - log_k -0.777 - delta_h 0 kJ - -gamma 0 0 - # Id: 201431 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -0.777 + delta_h 0 kJ + -gamma 0 0 + # Id: 201431 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Ni+2 + 4 Cyanide- = Ni(Cyanide)4-2 - log_k 30.2 - delta_h -180 kJ - -gamma 0 0 - # Id: 5401431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 30.2 + delta_h -180 kJ + -gamma 0 0 + # Id: 5401431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ni+2 + 4 Cyanide- + H+ = NiH(Cyanide)4- - log_k 36.0289 - delta_h 0 kJ - -gamma 0 0 - # Id: 5401432 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 + log_k 36.0289 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401432 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 Ni+2 + 4 Cyanide- + 2 H+ = NiH2Cyanide4 - log_k 40.7434 - delta_h 0 kJ - -gamma 0 0 - # Id: 5401433 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 + log_k 40.7434 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401433 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 Ni+2 + 4 Cyanide- + 3 H+ = NiH3(Cyanide)4+ - log_k 43.3434 - delta_h 0 kJ - -gamma 0 0 - # Id: 5401434 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 + log_k 43.3434 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401434 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 Co+2 + 3 Cyanide- = Co(Cyanide)3- - log_k 14.312 - delta_h 0 kJ - -gamma 0 0 - # Id: 2001431 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 14.312 + delta_h 0 kJ + -gamma 0 0 + # Id: 2001431 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Co+2 + 5 Cyanide- = Co(Cyanide)5-3 - log_k 23 - delta_h -257 kJ - -gamma 0 0 - # Id: 2001432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 1.00 25.0 + log_k 23 + delta_h -257 kJ + -gamma 0 0 + # Id: 2001432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 1.00 25.0 Fe+2 + 6 Cyanide- = Fe(Cyanide)6-4 - log_k 35.4 - delta_h -358 kJ - -gamma 0 0 - # Id: 2801431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 35.4 + delta_h -358 kJ + -gamma 0 0 + # Id: 2801431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 H+ + Fe+2 + 6 Cyanide- = HFe(Cyanide)6-3 - log_k 39.71 - delta_h -356 kJ - -gamma 0 0 - # Id: 2801432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 39.71 + delta_h -356 kJ + -gamma 0 0 + # Id: 2801432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 2 H+ + Fe+2 + 6 Cyanide- = H2Fe(Cyanide)6-2 - log_k 42.11 - delta_h -352 kJ - -gamma 0 0 - # Id: 2801433 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 42.11 + delta_h -352 kJ + -gamma 0 0 + # Id: 2801433 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Fe+3 + 6 Cyanide- = Fe(Cyanide)6-3 - log_k 43.6 - delta_h -293 kJ - -gamma 0 0 - # Id: 2811431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 43.6 + delta_h -293 kJ + -gamma 0 0 + # Id: 2811431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 2 Fe+3 + 6 Cyanide- = Fe2(Cyanide)6 - log_k 47.6355 - delta_h -218 kJ - -gamma 0 0 - # Id: 2811432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 + log_k 47.6355 + delta_h -218 kJ + -gamma 0 0 + # Id: 2811432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 Sn(OH)2 + Fe+3 + 6 Cyanide- + 2 H+ = SnFe(Cyanide)6- + 2 H2O - log_k 53.54 - delta_h 0 kJ - -gamma 0 0 - # Id: 7901431 - # log K source: Ba1987 - # Delta H source: - #T and ionic strength: 0.00 25.0 + log_k 53.54 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901431 + # log K source: Ba1987 + # Delta H source: + #T and ionic strength: 0.00 25.0 NH4+ + Fe+2 + 6 Cyanide- = NH4Fe(Cyanide)6-3 - log_k 37.7 - delta_h -354 kJ - -gamma 0 0 - # Id: 4901431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 37.7 + delta_h -354 kJ + -gamma 0 0 + # Id: 4901431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Tl+ + Fe+2 + 6 Cyanide- = TlFe(Cyanide)6-3 - log_k 38.4 - delta_h -365.5 kJ - -gamma 0 0 - # Id: 8701432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 38.4 + delta_h -365.5 kJ + -gamma 0 0 + # Id: 8701432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Mg+2 + Fe+3 + 6 Cyanide- = MgFe(Cyanide)6- - log_k 46.39 - delta_h -290 kJ - -gamma 0 0 - # Id: 4601431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 46.39 + delta_h -290 kJ + -gamma 0 0 + # Id: 4601431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Mg+2 + Fe+2 + 6 Cyanide- = MgFe(Cyanide)6-2 - log_k 39.21 - delta_h -346 kJ - -gamma 0 0 - # Id: 4601432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 39.21 + delta_h -346 kJ + -gamma 0 0 + # Id: 4601432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ca+2 + Fe+3 + 6 Cyanide- = CaFe(Cyanide)6- - log_k 46.43 - delta_h -291 kJ - -gamma 0 0 - # Id: 1501431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 46.43 + delta_h -291 kJ + -gamma 0 0 + # Id: 1501431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ca+2 + Fe+2 + 6 Cyanide- = CaFe(Cyanide)6-2 - log_k 39.1 - delta_h -347 kJ - -gamma 0 0 - # Id: 1501432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 39.1 + delta_h -347 kJ + -gamma 0 0 + # Id: 1501432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 2 Ca+2 + Fe+2 + 6 Cyanide- = Ca2Fe(Cyanide)6 - log_k 40.6 - delta_h -350.201 kJ - -gamma 0 0 - # Id: 1501433 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 40.6 + delta_h -350.201 kJ + -gamma 0 0 + # Id: 1501433 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Sr+2 + Fe+3 + 6 Cyanide- = SrFe(Cyanide)6- - log_k 46.45 - delta_h -292 kJ - -gamma 0 0 - # Id: 8001431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 46.45 + delta_h -292 kJ + -gamma 0 0 + # Id: 8001431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Sr+2 + Fe+2 + 6 Cyanide- = SrFe(Cyanide)6-2 - log_k 39.1 - delta_h -350 kJ - -gamma 0 0 - # Id: 8001432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 39.1 + delta_h -350 kJ + -gamma 0 0 + # Id: 8001432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ba+2 + Fe+2 + 6 Cyanide- = BaFe(Cyanide)6-2 - log_k 39.19 - delta_h -342 kJ - -gamma 0 0 - # Id: 1001430 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 39.19 + delta_h -342 kJ + -gamma 0 0 + # Id: 1001430 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ba+2 + Fe+3 + 6 Cyanide- = BaFe(Cyanide)6- - log_k 46.48 - delta_h -292 kJ - -gamma 0 0 - # Id: 1001431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 46.48 + delta_h -292 kJ + -gamma 0 0 + # Id: 1001431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Na+ + Fe+2 + 6 Cyanide- = NaFe(Cyanide)6-3 - log_k 37.6 - delta_h -354 kJ - -gamma 0 0 - # Id: 5001431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 37.6 + delta_h -354 kJ + -gamma 0 0 + # Id: 5001431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 K+ + Fe+2 + 6 Cyanide- = KFe(Cyanide)6-3 - log_k 37.75 - delta_h -353.9 kJ - -gamma 0 0 - # Id: 4101433 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 37.75 + delta_h -353.9 kJ + -gamma 0 0 + # Id: 4101433 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 K+ + Fe+3 + 6 Cyanide- = KFe(Cyanide)6-2 - log_k 45.04 - delta_h -291 kJ - -gamma 0 0 - # Id: 4101430 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 45.04 + delta_h -291 kJ + -gamma 0 0 + # Id: 4101430 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 H+ + PO4-3 = HPO4-2 - log_k 12.375 - delta_h -15 kJ - -gamma 5 0 - # Id: 3305800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 12.375 + delta_h -15 kJ + -gamma 5 0 + # Id: 3305800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 2 H+ + PO4-3 = H2PO4- - log_k 19.573 - delta_h -18 kJ - -gamma 5.4 0 - # Id: 3305801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 19.573 + delta_h -18 kJ + -gamma 5.4 0 + # Id: 3305801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 3 H+ + PO4-3 = H3PO4 - log_k 21.721 - delta_h -10.1 kJ - -gamma 0 0 - # Id: 3305802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 21.721 + delta_h -10.1 kJ + -gamma 0 0 + # Id: 3305802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Co+2 + H+ + PO4-3 = CoHPO4 - log_k 15.4128 - delta_h 0 kJ - -gamma 0 0 - # Id: 2005800 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 + log_k 15.4128 + delta_h 0 kJ + -gamma 0 0 + # Id: 2005800 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 Fe+2 + 2 H+ + PO4-3 = FeH2PO4+ - log_k 22.273 - delta_h 0 kJ - -gamma 5.4 0 - # Id: 2805800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 22.273 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 2805800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Fe+2 + H+ + PO4-3 = FeHPO4 - log_k 15.975 - delta_h 0 kJ - -gamma 0 0 - # Id: 2805801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 15.975 + delta_h 0 kJ + -gamma 0 0 + # Id: 2805801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Fe+3 + 2 H+ + PO4-3 = FeH2PO4+2 - log_k 23.8515 - delta_h 0 kJ - -gamma 5.4 0 - # Id: 2815801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 + log_k 23.8515 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 2815801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 Fe+3 + H+ + PO4-3 = FeHPO4+ - log_k 22.292 - delta_h -30.5432 kJ - -gamma 5.4 0 - # Id: 2815800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 + log_k 22.292 + delta_h -30.5432 kJ + -gamma 5.4 0 + # Id: 2815800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 Cr(OH)2+ + 4 H+ + PO4-3 = CrH2PO4+2 + 2 H2O - log_k 31.9068 - delta_h 0 kJ - -gamma 0 0 - # Id: 2115800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 31.9068 + delta_h 0 kJ + -gamma 0 0 + # Id: 2115800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: U+4 + PO4-3 + H+ = UHPO4+2 - log_k 24.443 - delta_h 31.38 kJ - -gamma 0 0 - # Id: 8915800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 24.443 + delta_h 31.38 kJ + -gamma 0 0 + # Id: 8915800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: U+4 + 2 PO4-3 + 2 H+ = U(HPO4)2 - log_k 46.833 - delta_h 7.1128 kJ - -gamma 0 0 - # Id: 8915801 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 46.833 + delta_h 7.1128 kJ + -gamma 0 0 + # Id: 8915801 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: U+4 + 3 PO4-3 + 3 H+ = U(HPO4)3-2 - log_k 67.564 - delta_h -32.6352 kJ - -gamma 0 0 - # Id: 8915802 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 67.564 + delta_h -32.6352 kJ + -gamma 0 0 + # Id: 8915802 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: U+4 + 4 PO4-3 + 4 H+ = U(HPO4)4-4 - log_k 88.483 - delta_h -110.876 kJ - -gamma 0 0 - # Id: 8915803 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 88.483 + delta_h -110.876 kJ + -gamma 0 0 + # Id: 8915803 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: UO2+2 + H+ + PO4-3 = UO2HPO4 - log_k 19.655 - delta_h -8.7864 kJ - -gamma 0 0 - # Id: 8935800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 19.655 + delta_h -8.7864 kJ + -gamma 0 0 + # Id: 8935800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 UO2+2 + 2 PO4-3 + 2 H+ = UO2(HPO4)2-2 - log_k 42.988 - delta_h -47.6934 kJ - -gamma 0 0 - # Id: 8935801 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 42.988 + delta_h -47.6934 kJ + -gamma 0 0 + # Id: 8935801 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: UO2+2 + 2 H+ + PO4-3 = UO2H2PO4+ - log_k 22.833 - delta_h -15.4808 kJ - -gamma 0 0 - # Id: 8935802 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 22.833 + delta_h -15.4808 kJ + -gamma 0 0 + # Id: 8935802 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 UO2+2 + 2 PO4-3 + 4 H+ = UO2(H2PO4)2 - log_k 44.7 - delta_h -69.036 kJ - -gamma 0 0 - # Id: 8935803 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 44.7 + delta_h -69.036 kJ + -gamma 0 0 + # Id: 8935803 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: UO2+2 + 3 PO4-3 + 6 H+ = UO2(H2PO4)3- - log_k 66.245 - delta_h -119.662 kJ - -gamma 0 0 - # Id: 8935804 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 66.245 + delta_h -119.662 kJ + -gamma 0 0 + # Id: 8935804 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: UO2+2 + PO4-3 = UO2PO4- - log_k 13.25 - delta_h 0 kJ - -gamma 0 0 - # Id: 8935805 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 13.25 + delta_h 0 kJ + -gamma 0 0 + # Id: 8935805 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Mg+2 + PO4-3 = MgPO4- - log_k 4.654 - delta_h 12.9704 kJ - -gamma 5.4 0 - # Id: 4605800 - # log K source: SCD3.02 (1993 GMa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.20 25.0 + log_k 4.654 + delta_h 12.9704 kJ + -gamma 5.4 0 + # Id: 4605800 + # log K source: SCD3.02 (1993 GMa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.20 25.0 Mg+2 + 2 H+ + PO4-3 = MgH2PO4+ - log_k 21.2561 - delta_h -4.6861 kJ - -gamma 5.4 0 - # Id: 4605801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 37.0 + log_k 21.2561 + delta_h -4.6861 kJ + -gamma 5.4 0 + # Id: 4605801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 37.0 Mg+2 + H+ + PO4-3 = MgHPO4 - log_k 15.175 - delta_h -3 kJ - -gamma 0 0 - # Id: 4605802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 15.175 + delta_h -3 kJ + -gamma 0 0 + # Id: 4605802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ca+2 + H+ + PO4-3 = CaHPO4 - log_k 15.035 - delta_h -3 kJ - -gamma 0 0 - # Id: 1505800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 15.035 + delta_h -3 kJ + -gamma 0 0 + # Id: 1505800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ca+2 + PO4-3 = CaPO4- - log_k 6.46 - delta_h 12.9704 kJ - -gamma 5.4 0 - # Id: 1505801 - # log K source: SCD3.02 (1993 GMa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 6.46 + delta_h 12.9704 kJ + -gamma 5.4 0 + # Id: 1505801 + # log K source: SCD3.02 (1993 GMa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Ca+2 + 2 H+ + PO4-3 = CaH2PO4+ - log_k 20.923 - delta_h -6 kJ - -gamma 5.4 0 - # Id: 1505802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 20.923 + delta_h -6 kJ + -gamma 5.4 0 + # Id: 1505802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Sr+2 + H+ + PO4-3 = SrHPO4 - log_k 14.8728 - delta_h 0 kJ - -gamma 0 0 - # Id: 8005800 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 + log_k 14.8728 + delta_h 0 kJ + -gamma 0 0 + # Id: 8005800 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 Sr+2 + 2 H+ + PO4-3 = SrH2PO4+ - log_k 20.4019 - delta_h 0 kJ - -gamma 0 0 - # Id: 8005801 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 20.0 + log_k 20.4019 + delta_h 0 kJ + -gamma 0 0 + # Id: 8005801 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 Na+ + H+ + PO4-3 = NaHPO4- - log_k 13.445 - delta_h 0 kJ - -gamma 5.4 0 - # Id: 5005800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 13.445 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 5005800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 K+ + H+ + PO4-3 = KHPO4- - log_k 13.255 - delta_h 0 kJ - -gamma 5.4 0 - # Id: 4105800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 13.255 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 4105800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 H3AsO3 = AsO3-3 + 3 H+ - log_k -34.744 - delta_h 84.726 kJ - -gamma 0 0 - # Id: 3300602 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -34.744 + delta_h 84.726 kJ + -gamma 0 0 + # Id: 3300602 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: H3AsO3 = HAsO3-2 + 2 H+ - log_k -21.33 - delta_h 59.4086 kJ - -gamma 0 0 - # Id: 3300601 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -21.33 + delta_h 59.4086 kJ + -gamma 0 0 + # Id: 3300601 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: H3AsO3 = H2AsO3- + H+ - log_k -9.29 - delta_h 27.41 kJ - -gamma 0 0 - # Id: 3300600 - # log K source: NIST46.4 - # Delta H source: NIST2.1.1 - #T and ionic strength: 0.00 25.0 + log_k -9.29 + delta_h 27.41 kJ + -gamma 0 0 + # Id: 3300600 + # log K source: NIST46.4 + # Delta H source: NIST2.1.1 + #T and ionic strength: 0.00 25.0 H3AsO3 + H+ = H4AsO3+ - log_k -0.305 - delta_h 0 kJ - -gamma 0 0 - # Id: 3300603 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -0.305 + delta_h 0 kJ + -gamma 0 0 + # Id: 3300603 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: H3AsO4 = AsO4-3 + 3 H+ - log_k -20.7 - delta_h 12.9 kJ - -gamma 0 0 - # Id: 3300613 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -20.7 + delta_h 12.9 kJ + -gamma 0 0 + # Id: 3300613 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 H3AsO4 = HAsO4-2 + 2 H+ - log_k -9.2 - delta_h -4.1 kJ - -gamma 0 0 - # Id: 3300612 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -9.2 + delta_h -4.1 kJ + -gamma 0 0 + # Id: 3300612 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 H3AsO4 = H2AsO4- + H+ - log_k -2.24 - delta_h -7.1 kJ - -gamma 0 0 - # Id: 3300611 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -2.24 + delta_h -7.1 kJ + -gamma 0 0 + # Id: 3300611 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Sb(OH)3 + H2O = Sb(OH)4- + H+ - log_k -12.0429 - delta_h 69.8519 kJ - -gamma 0 0 - # Id: 7400020 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: + log_k -12.0429 + delta_h 69.8519 kJ + -gamma 0 0 + # Id: 7400020 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: Sb(OH)3 + H+ = Sb(OH)2+ + H2O - log_k 1.3853 - delta_h 0 kJ - -gamma 0 0 - # Id: 7403302 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: + log_k 1.3853 + delta_h 0 kJ + -gamma 0 0 + # Id: 7403302 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: Sb(OH)3 = HSbO2 + H2O - log_k -0.0105 - delta_h -0.13 kJ - -gamma 0 0 - # Id: 7400021 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k -0.0105 + delta_h -0.13 kJ + -gamma 0 0 + # Id: 7400021 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Sb(OH)3 = SbO2- + H2O + H+ - log_k -11.8011 - delta_h 70.1866 kJ - -gamma 0 0 - # Id: 7403301 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: + log_k -11.8011 + delta_h 70.1866 kJ + -gamma 0 0 + # Id: 7403301 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: Sb(OH)3 + H+ = SbO+ + 2 H2O - log_k 0.9228 - delta_h 8.2425 kJ - -gamma 0 0 - # Id: 7403300 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: + log_k 0.9228 + delta_h 8.2425 kJ + -gamma 0 0 + # Id: 7403300 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: Sb(OH)6- = SbO3- + 3 H2O - log_k 2.9319 - delta_h 0 kJ - -gamma 0 0 - # Id: 7410021 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: + log_k 2.9319 + delta_h 0 kJ + -gamma 0 0 + # Id: 7410021 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: Sb(OH)6- + 2 H+ = SbO2+ + 4 H2O - log_k 2.3895 - delta_h 0 kJ - -gamma 0 0 - # Id: 7413300 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: + log_k 2.3895 + delta_h 0 kJ + -gamma 0 0 + # Id: 7413300 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: H+ + CO3-2 = HCO3- - log_k 10.329 - delta_h -14.6 kJ - -gamma 5.4 0 - # Id: 3301400 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 10.329 + delta_h -14.6 kJ + -gamma 5.4 0 + # Id: 3301400 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 2 H+ + CO3-2 = H2CO3 - log_k 16.681 - delta_h -23.76 kJ - -gamma 0 0 - # Id: 3301401 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 16.681 + delta_h -23.76 kJ + -gamma 0 0 + # Id: 3301401 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Pb+2 + 2 CO3-2 = Pb(CO3)2-2 - log_k 9.938 - delta_h 0 kJ - -gamma 0 0 - # Id: 6001400 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 + log_k 9.938 + delta_h 0 kJ + -gamma 0 0 + # Id: 6001400 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 Pb+2 + CO3-2 = PbCO3 - log_k 6.478 - delta_h 0 kJ - -gamma 0 0 - # Id: 6001401 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 + log_k 6.478 + delta_h 0 kJ + -gamma 0 0 + # Id: 6001401 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 Pb+2 + CO3-2 + H+ = PbHCO3+ - log_k 13.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 6001402 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 13.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 6001402 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Zn+2 + CO3-2 = ZnCO3 - log_k 4.76 - delta_h 0 kJ - -gamma 0 0 - # Id: 9501401 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 4.76 + delta_h 0 kJ + -gamma 0 0 + # Id: 9501401 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Zn+2 + H+ + CO3-2 = ZnHCO3+ - log_k 11.829 - delta_h 0 kJ - -gamma 0 0 - # Id: 9501400 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 11.829 + delta_h 0 kJ + -gamma 0 0 + # Id: 9501400 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Hg(OH)2 + 2 H+ + CO3-2 = HgCO3 + 2 H2O - log_k 18.272 - delta_h 0 kJ - -gamma 0 0 - # Id: 3611401 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 + log_k 18.272 + delta_h 0 kJ + -gamma 0 0 + # Id: 3611401 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 Hg(OH)2 + 2 H+ + 2 CO3-2 = Hg(CO3)2-2 + 2 H2O - log_k 21.772 - delta_h 0 kJ - -gamma 0 0 - # Id: 3611402 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 + log_k 21.772 + delta_h 0 kJ + -gamma 0 0 + # Id: 3611402 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 Hg(OH)2 + 3 H+ + CO3-2 = HgHCO3+ + 2 H2O - log_k 22.542 - delta_h 0 kJ - -gamma 0 0 - # Id: 3611403 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 + log_k 22.542 + delta_h 0 kJ + -gamma 0 0 + # Id: 3611403 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 Cd+2 + CO3-2 = CdCO3 - log_k 4.3578 - delta_h 0 kJ - -gamma 0 0 - # Id: 1601401 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 + log_k 4.3578 + delta_h 0 kJ + -gamma 0 0 + # Id: 1601401 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 Cd+2 + H+ + CO3-2 = CdHCO3+ - log_k 10.6863 - delta_h 0 kJ - -gamma 0 0 - # Id: 1601400 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 3.00 25.0 + log_k 10.6863 + delta_h 0 kJ + -gamma 0 0 + # Id: 1601400 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 Cd+2 + 2 CO3-2 = Cd(CO3)2-2 - log_k 7.2278 - delta_h 0 kJ - -gamma 0 0 - # Id: 1601403 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 20.0 + log_k 7.2278 + delta_h 0 kJ + -gamma 0 0 + # Id: 1601403 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 Cu+2 + CO3-2 = CuCO3 - log_k 6.77 - delta_h 0 kJ - -gamma 0 0 - # Id: 2311400 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 6.77 + delta_h 0 kJ + -gamma 0 0 + # Id: 2311400 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Cu+2 + H+ + CO3-2 = CuHCO3+ - log_k 12.129 - delta_h 0 kJ - -gamma 0 0 - # Id: 2311402 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 12.129 + delta_h 0 kJ + -gamma 0 0 + # Id: 2311402 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Cu+2 + 2 CO3-2 = Cu(CO3)2-2 - log_k 10.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2311401 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 10.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2311401 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Ni+2 + CO3-2 = NiCO3 - log_k 4.5718 - delta_h 0 kJ - -gamma 0 0 - # Id: 5401401 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.70 25.0 + log_k 4.5718 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401401 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.70 25.0 Ni+2 + H+ + CO3-2 = NiHCO3+ - log_k 12.4199 - delta_h 0 kJ - -gamma 0 0 - # Id: 5401400 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.70 25.0 + log_k 12.4199 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401400 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.70 25.0 Co+2 + CO3-2 = CoCO3 - log_k 4.228 - delta_h 0 kJ - -gamma 0 0 - # Id: 2001400 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 + log_k 4.228 + delta_h 0 kJ + -gamma 0 0 + # Id: 2001400 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 Co+2 + H+ + CO3-2 = CoHCO3+ - log_k 12.2199 - delta_h 0 kJ - -gamma 0 0 - # Id: 2001401 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.70 25.0 + log_k 12.2199 + delta_h 0 kJ + -gamma 0 0 + # Id: 2001401 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.70 25.0 Fe+2 + H+ + CO3-2 = FeHCO3+ - log_k 11.429 - delta_h 0 kJ - -gamma 6 0 - # Id: 2801400 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 11.429 + delta_h 0 kJ + -gamma 6 0 + # Id: 2801400 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Mn+2 + H+ + CO3-2 = MnHCO3+ - log_k 11.629 - delta_h -10.6 kJ - -gamma 5 0 - # Id: 4701400 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 11.629 + delta_h -10.6 kJ + -gamma 5 0 + # Id: 4701400 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 UO2+2 + CO3-2 = UO2CO3 - log_k 9.6 - delta_h 4 kJ - -gamma 0 0 - # Id: 8931400 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 9.6 + delta_h 4 kJ + -gamma 0 0 + # Id: 8931400 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 UO2+2 + 2 CO3-2 = UO2(CO3)2-2 - log_k 16.9 - delta_h 16 kJ - -gamma 0 0 - # Id: 8931401 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 16.9 + delta_h 16 kJ + -gamma 0 0 + # Id: 8931401 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 UO2+2 + 3 CO3-2 = UO2(CO3)3-4 - log_k 21.6 - delta_h -40 kJ - -gamma 0 0 - # Id: 8931402 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 21.6 + delta_h -40 kJ + -gamma 0 0 + # Id: 8931402 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Be+2 + CO3-2 = BeCO3 - log_k 6.2546 - delta_h 0 kJ - -gamma 0 0 - # Id: 1101401 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 3.00 25.0 + log_k 6.2546 + delta_h 0 kJ + -gamma 0 0 + # Id: 1101401 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 Mg+2 + CO3-2 = MgCO3 - log_k 2.92 - delta_h 12 kJ - -gamma 0 0 - # Id: 4601400 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.92 + delta_h 12 kJ + -gamma 0 0 + # Id: 4601400 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Mg+2 + H+ + CO3-2 = MgHCO3+ - log_k 11.339 - delta_h -10.6 kJ - -gamma 4 0 - # Id: 4601401 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 11.339 + delta_h -10.6 kJ + -gamma 4 0 + # Id: 4601401 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ca+2 + H+ + CO3-2 = CaHCO3+ - log_k 11.599 - delta_h 5.4 kJ - -gamma 6 0 - # Id: 1501400 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 11.599 + delta_h 5.4 kJ + -gamma 6 0 + # Id: 1501400 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 CO3-2 + Ca+2 = CaCO3 - log_k 3.2 - delta_h 16 kJ - -gamma 0 0 - # Id: 1501401 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 3.2 + delta_h 16 kJ + -gamma 0 0 + # Id: 1501401 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Sr+2 + CO3-2 = SrCO3 - log_k 2.81 - delta_h 20 kJ - -gamma 0 0 - # Id: 8001401 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 2.81 + delta_h 20 kJ + -gamma 0 0 + # Id: 8001401 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Sr+2 + H+ + CO3-2 = SrHCO3+ - log_k 11.539 - delta_h 10.4 kJ - -gamma 6 0 - # Id: 8001400 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 11.539 + delta_h 10.4 kJ + -gamma 6 0 + # Id: 8001400 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ba+2 + CO3-2 = BaCO3 - log_k 2.71 - delta_h 16 kJ - -gamma 0 0 - # Id: 1001401 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 2.71 + delta_h 16 kJ + -gamma 0 0 + # Id: 1001401 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ba+2 + H+ + CO3-2 = BaHCO3+ - log_k 11.309 - delta_h 10.4 kJ - -gamma 6 0 - # Id: 1001400 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 11.309 + delta_h 10.4 kJ + -gamma 6 0 + # Id: 1001400 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Na+ + CO3-2 = NaCO3- - log_k 1.27 - delta_h -20.35 kJ - -gamma 5.4 0 - # Id: 5001400 - # log K source: NIST46.3 - # Delta H source: NIST2.1.1 - #T and ionic strength: 0.00 25.0 + log_k 1.27 + delta_h -20.35 kJ + -gamma 5.4 0 + # Id: 5001400 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 + #T and ionic strength: 0.00 25.0 Na+ + H+ + CO3-2 = NaHCO3 - log_k 10.079 - delta_h -28.3301 kJ - -gamma 0 0 - # Id: 5001401 - # log K source: NIST46.3 - # Delta H source: NIST2.1.1 - #T and ionic strength: 0.00 25.0 + log_k 10.079 + delta_h -28.3301 kJ + -gamma 0 0 + # Id: 5001401 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 + #T and ionic strength: 0.00 25.0 H4SiO4 = H2SiO4-2 + 2 H+ - log_k -23.04 - delta_h 61 kJ - -gamma 5.4 0 - # Id: 3307701 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -23.04 + delta_h 61 kJ + -gamma 5.4 0 + # Id: 3307701 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 H4SiO4 = H3SiO4- + H+ - log_k -9.84 - delta_h 20 kJ - -gamma 4 0 - # Id: 3307700 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -9.84 + delta_h 20 kJ + -gamma 4 0 + # Id: 3307700 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 UO2+2 + H4SiO4 = UO2H3SiO4+ + H+ - log_k -1.9111 - delta_h 0 kJ - -gamma 0 0 - # Id: 8937700 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 + log_k -1.9111 + delta_h 0 kJ + -gamma 0 0 + # Id: 8937700 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 H3BO3 = H2BO3- + H+ - log_k -9.236 - delta_h 13 kJ - -gamma 2.5 0 - # Id: 3300900 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -9.236 + delta_h 13 kJ + -gamma 2.5 0 + # Id: 3300900 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 2 H3BO3 = H5(BO3)2- + H+ - log_k -9.306 - delta_h 8.4 kJ - -gamma 2.5 0 - # Id: 3300901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -9.306 + delta_h 8.4 kJ + -gamma 2.5 0 + # Id: 3300901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 3 H3BO3 = H8(BO3)3- + H+ - log_k -7.306 - delta_h 29.4 kJ - -gamma 2.5 0 - # Id: 3300902 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -7.306 + delta_h 29.4 kJ + -gamma 2.5 0 + # Id: 3300902 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ag+ + H3BO3 = AgH2BO3 + H+ - log_k -8.036 - delta_h 0 kJ - -gamma 2.5 0 - # Id: 200901 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -8.036 + delta_h 0 kJ + -gamma 2.5 0 + # Id: 200901 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Mg+2 + H3BO3 = MgH2BO3+ + H+ - log_k -7.696 - delta_h 13 kJ - -gamma 2.5 0 - # Id: 4600901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -7.696 + delta_h 13 kJ + -gamma 2.5 0 + # Id: 4600901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ca+2 + H3BO3 = CaH2BO3+ + H+ - log_k -7.476 - delta_h 17 kJ - -gamma 2.5 0 - # Id: 1500901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -7.476 + delta_h 17 kJ + -gamma 2.5 0 + # Id: 1500901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Sr+2 + H3BO3 = SrH2BO3+ + H+ - log_k -7.686 - delta_h 17 kJ - -gamma 2.5 0 - # Id: 8000901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -7.686 + delta_h 17 kJ + -gamma 2.5 0 + # Id: 8000901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ba+2 + H3BO3 = BaH2BO3+ + H+ - log_k -7.746 - delta_h 17 kJ - -gamma 2.5 0 - # Id: 1000901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -7.746 + delta_h 17 kJ + -gamma 2.5 0 + # Id: 1000901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Na+ + H3BO3 = NaH2BO3 + H+ - log_k -9.036 - delta_h 0 kJ - -gamma 2.5 0 - # Id: 5000901 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -9.036 + delta_h 0 kJ + -gamma 2.5 0 + # Id: 5000901 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 CrO4-2 + H+ = HCrO4- - log_k 6.51 - delta_h 2 kJ - -gamma 0 0 - # Id: 2123300 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 6.51 + delta_h 2 kJ + -gamma 0 0 + # Id: 2123300 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 CrO4-2 + 2 H+ = H2CrO4 - log_k 6.4188 - delta_h 39 kJ - -gamma 0 0 - # Id: 2123301 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 20.0 + log_k 6.4188 + delta_h 39 kJ + -gamma 0 0 + # Id: 2123301 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 20.0 2 CrO4-2 + 2 H+ = Cr2O7-2 + H2O - log_k 14.56 - delta_h -15 kJ - -gamma 0 0 - # Id: 2123302 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 14.56 + delta_h -15 kJ + -gamma 0 0 + # Id: 2123302 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 CrO4-2 + Cl- + 2 H+ = CrO3Cl- + H2O - log_k 7.3086 - delta_h 0 kJ - -gamma 0 0 - # Id: 2121800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 7.3086 + delta_h 0 kJ + -gamma 0 0 + # Id: 2121800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: CrO4-2 + SO4-2 + 2 H+ = CrO3SO4-2 + H2O - log_k 8.9937 - delta_h 0 kJ - -gamma 0 0 - # Id: 2127320 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 8.9937 + delta_h 0 kJ + -gamma 0 0 + # Id: 2127320 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: CrO4-2 + 4 H+ + PO4-3 = CrO3H2PO4- + H2O - log_k 29.3634 - delta_h 0 kJ - -gamma 0 0 - # Id: 2125800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 29.3634 + delta_h 0 kJ + -gamma 0 0 + # Id: 2125800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: CrO4-2 + 3 H+ + PO4-3 = CrO3HPO4-2 + H2O - log_k 26.6806 - delta_h 0 kJ - -gamma 0 0 - # Id: 2125801 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 26.6806 + delta_h 0 kJ + -gamma 0 0 + # Id: 2125801 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: CrO4-2 + Na+ = NaCrO4- - log_k 0.6963 - delta_h 0 kJ - -gamma 0 0 - # Id: 5002120 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 0.6963 + delta_h 0 kJ + -gamma 0 0 + # Id: 5002120 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: K+ + CrO4-2 = KCrO4- - log_k 0.57 - delta_h 0 kJ - -gamma 0 0 - # Id: 4102120 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 18.0 + log_k 0.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 4102120 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 18.0 MoO4-2 + H+ = HMoO4- - log_k 4.2988 - delta_h 20 kJ - -gamma 0 0 - # Id: 3304801 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 20.0 + log_k 4.2988 + delta_h 20 kJ + -gamma 0 0 + # Id: 3304801 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 20.0 MoO4-2 + 2 H+ = H2MoO4 - log_k 8.1636 - delta_h -26 kJ - -gamma 0 0 - # Id: 3304802 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 20.0 + log_k 8.1636 + delta_h -26 kJ + -gamma 0 0 + # Id: 3304802 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 20.0 7 MoO4-2 + 8 H+ = Mo7O24-6 + 4 H2O - log_k 52.99 - delta_h -228 kJ - -gamma 0 0 - # Id: 3304803 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 52.99 + delta_h -228 kJ + -gamma 0 0 + # Id: 3304803 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 7 MoO4-2 + 9 H+ = HMo7O24-5 + 4 H2O - log_k 59.3768 - delta_h -218 kJ - -gamma 0 0 - # Id: 3304804 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 59.3768 + delta_h -218 kJ + -gamma 0 0 + # Id: 3304804 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 7 MoO4-2 + 10 H+ = H2Mo7O24-4 + 4 H2O - log_k 64.159 - delta_h -215 kJ - -gamma 0 0 - # Id: 3304805 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 64.159 + delta_h -215 kJ + -gamma 0 0 + # Id: 3304805 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 7 MoO4-2 + 11 H+ = H3Mo7O24-3 + 4 H2O - log_k 67.405 - delta_h -217 kJ - -gamma 0 0 - # Id: 3304806 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 1.00 25.0 + log_k 67.405 + delta_h -217 kJ + -gamma 0 0 + # Id: 3304806 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 1.00 25.0 6 MoO4-2 + Al+3 + 6 H+ = AlMo6O21-3 + 3 H2O - log_k 54.9925 - delta_h 0 kJ - -gamma 0 0 - # Id: 304801 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 + log_k 54.9925 + delta_h 0 kJ + -gamma 0 0 + # Id: 304801 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 MoO4-2 + 2 Ag+ = Ag2MoO4 - log_k -0.4219 - delta_h -1.18 kJ - -gamma 0 0 - # Id: 204801 - # log K source: Bard85 - # Delta H source: Bard85 - #T and ionic strength: + log_k -0.4219 + delta_h -1.18 kJ + -gamma 0 0 + # Id: 204801 + # log K source: Bard85 + # Delta H source: Bard85 + #T and ionic strength: VO2+ + 2 H2O = VO4-3 + 4 H+ - log_k -30.2 - delta_h -25 kJ - -gamma 0 0 - # Id: 9033303 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -30.2 + delta_h -25 kJ + -gamma 0 0 + # Id: 9033303 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 VO2+ + 2 H2O = HVO4-2 + 3 H+ - log_k -15.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 9033302 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -15.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 9033302 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 VO2+ + 2 H2O = H2VO4- + 2 H+ - log_k -7.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 9033301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -7.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 9033301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 VO2+ + 2 H2O = H3VO4 + H+ - log_k -3.3 - delta_h 44.4759 kJ - -gamma 0 0 - # Id: 9033300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -3.3 + delta_h 44.4759 kJ + -gamma 0 0 + # Id: 9033300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: 2 VO2+ + 3 H2O = V2O7-4 + 6 H+ - log_k -31.24 - delta_h -28 kJ - -gamma 0 0 - # Id: 9030020 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -31.24 + delta_h -28 kJ + -gamma 0 0 + # Id: 9030020 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 2 VO2+ + 3 H2O = HV2O7-3 + 5 H+ - log_k -20.67 - delta_h 0 kJ - -gamma 0 0 - # Id: 9030021 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -20.67 + delta_h 0 kJ + -gamma 0 0 + # Id: 9030021 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 2 VO2+ + 3 H2O = H3V2O7- + 3 H+ - log_k -3.79 - delta_h 0 kJ - -gamma 0 0 - # Id: 9030022 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -3.79 + delta_h 0 kJ + -gamma 0 0 + # Id: 9030022 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: 3 VO2+ + 3 H2O = V3O9-3 + 6 H+ - log_k -15.88 - delta_h 0 kJ - -gamma 0 0 - # Id: 9030023 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -15.88 + delta_h 0 kJ + -gamma 0 0 + # Id: 9030023 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: 4 VO2+ + 4 H2O = V4O12-4 + 8 H+ - log_k -20.56 - delta_h -87 kJ - -gamma 0 0 - # Id: 9030024 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -20.56 + delta_h -87 kJ + -gamma 0 0 + # Id: 9030024 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 10 VO2+ + 8 H2O = V10O28-6 + 16 H+ - log_k -24.0943 - delta_h 0 kJ - -gamma 0 0 - # Id: 9030025 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 20.0 + log_k -24.0943 + delta_h 0 kJ + -gamma 0 0 + # Id: 9030025 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 10 VO2+ + 8 H2O = HV10O28-5 + 15 H+ - log_k -15.9076 - delta_h 90.0397 kJ - -gamma 0 0 - # Id: 9030026 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 20.0 + log_k -15.9076 + delta_h 90.0397 kJ + -gamma 0 0 + # Id: 9030026 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 10 VO2+ + 8 H2O = H2V10O28-4 + 14 H+ - log_k -10.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 9030027 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -10.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 9030027 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Benzoate- + H+ = H(Benzoate) - log_k 4.202 - delta_h -0.4602 kJ - -gamma 0 0 - # Id: 3309171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.202 + delta_h -0.4602 kJ + -gamma 0 0 + # Id: 3309171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Benzoate- + Pb+2 = Pb(Benzoate)+ - log_k 2.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Benzoate- + Al+3 = Al(Benzoate)+2 - log_k 2.05 - delta_h 0 kJ - -gamma 0 0 - # Id: 309171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.05 + delta_h 0 kJ + -gamma 0 0 + # Id: 309171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Benzoate- + Al+3 + H2O = AlOH(Benzoate)+ + H+ - log_k -0.56 - delta_h 0 kJ - -gamma 0 0 - # Id: 309172 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k -0.56 + delta_h 0 kJ + -gamma 0 0 + # Id: 309172 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Benzoate- + Zn+2 = Zn(Benzoate)+ - log_k 1.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509171 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 1.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509171 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Benzoate- + Cd+2 = Cd(Benzoate)+ - log_k 1.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 2 Benzoate- + Cd+2 = Cd(Benzoate)2 - log_k 1.82 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609172 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 1.82 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609172 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Benzoate- + Cu+2 = Cu(Benzoate)+ - log_k 2.19 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.19 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Benzoate- + Ag+ = Ag(Benzoate) - log_k 0.91 - delta_h 0 kJ - -gamma 0 0 - # Id: 209171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 0.91 + delta_h 0 kJ + -gamma 0 0 + # Id: 209171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Benzoate- + Ni+2 = Ni(Benzoate)+ - log_k 1.86 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409171 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 1.86 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409171 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Co+2 + Benzoate- = Co(Benzoate)+ - log_k 1.0537 - delta_h 12 kJ - -gamma 0 0 - # Id: 2009171 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 30.0 + log_k 1.0537 + delta_h 12 kJ + -gamma 0 0 + # Id: 2009171 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 30.0 Benzoate- + Mn+2 = Mn(Benzoate)+ - log_k 2.06 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.06 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Benzoate- + Mg+2 = Mg(Benzoate)+ - log_k 1.26 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609171 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 1.26 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609171 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Benzoate- + Ca+2 = Ca(Benzoate)+ - log_k 1.55 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509171 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 1.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509171 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Phenylacetate- + H+ = H(Phenylacetate) - log_k 4.31 - delta_h 2.1757 kJ - -gamma 0 0 - # Id: 3309181 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.31 + delta_h 2.1757 kJ + -gamma 0 0 + # Id: 3309181 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Phenylacetate- + Zn+2 = Zn(Phenylacetate)+ - log_k 1.57 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509181 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509181 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Phenylacetate- + Cu+2 = Cu(Phenylacetate)+ - log_k 1.97 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319181 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.97 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319181 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Phenylacetate- = Co(Phenylacetate)+ - log_k 0.591 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009181 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 2.00 25.0 + log_k 0.591 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009181 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 2.00 25.0 Co+2 + 2 Phenylacetate- = Co(Phenylacetate)2 - log_k 0.4765 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009182 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 2.00 25.0 + log_k 0.4765 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009182 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 2.00 25.0 Isophthalate-2 + H+ = H(Isophthalate)- - log_k 4.5 - delta_h 1.6736 kJ - -gamma 0 0 - # Id: 3309201 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.5 + delta_h 1.6736 kJ + -gamma 0 0 + # Id: 3309201 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Isophthalate-2 + 2 H+ = H2(Isophthalate) - log_k 8 - delta_h 1.6736 kJ - -gamma 0 0 - # Id: 3309202 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8 + delta_h 1.6736 kJ + -gamma 0 0 + # Id: 3309202 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Isophthalate-2 + Pb+2 = Pb(Isophthalate) - log_k 2.99 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009201 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.99 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009201 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 2 Isophthalate-2 + Pb+2 = Pb(Isophthalate)2-2 - log_k 4.18 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009202 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.18 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009202 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Isophthalate-2 + Pb+2 + H+ = PbH(Isophthalate)+ - log_k 6.69 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009203 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.69 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009203 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Isophthalate-2 + Cd+2 = Cd(Isophthalate) - log_k 2.15 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609201 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.15 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609201 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 2 Isophthalate-2 + Cd+2 = Cd(Isophthalate)2-2 - log_k 2.99 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609202 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.99 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609202 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Isophthalate-2 + Cd+2 + H+ = CdH(Isophthalate)+ - log_k 5.73 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609203 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.73 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609203 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Isophthalate-2 + Ca+2 = Ca(Isophthalate) - log_k 2 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509200 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509200 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Isophthalate-2 + Ba+2 = Ba(Isophthalate) - log_k 1.55 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009201 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009201 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Diethylamine = H(Diethylamine)+ - log_k 10.933 - delta_h -53.1368 kJ - -gamma 0 0 - # Id: 3309551 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.933 + delta_h -53.1368 kJ + -gamma 0 0 + # Id: 3309551 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Diethylamine = Zn(Diethylamine)+2 - log_k 2.74 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509551 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 2.74 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509551 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Zn+2 + 2 Diethylamine = Zn(Diethylamine)2+2 - log_k 5.27 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509552 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 5.27 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509552 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Zn+2 + 3 Diethylamine = Zn(Diethylamine)3+2 - log_k 7.71 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509553 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 7.71 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509553 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Zn+2 + 4 Diethylamine = Zn(Diethylamine)4+2 - log_k 9.84 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509554 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 9.84 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509554 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + Diethylamine = Cd(Diethylamine)+2 - log_k 2.73 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609551 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 2.73 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609551 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + 2 Diethylamine = Cd(Diethylamine)2+2 - log_k 4.86 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609552 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 4.86 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609552 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + 3 Diethylamine = Cd(Diethylamine)3+2 - log_k 6.37 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609553 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 6.37 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609553 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + 4 Diethylamine = Cd(Diethylamine)4+2 - log_k 7.32 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609554 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 7.32 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609554 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ag+ + Diethylamine = Ag(Diethylamine)+ - log_k 2.98 - delta_h 0 kJ - -gamma 0 0 - # Id: 209551 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.98 + delta_h 0 kJ + -gamma 0 0 + # Id: 209551 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + 2 Diethylamine = Ag(Diethylamine)2+ - log_k 6.38 - delta_h -44.7688 kJ - -gamma 0 0 - # Id: 209552 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.38 + delta_h -44.7688 kJ + -gamma 0 0 + # Id: 209552 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Diethylamine = Ni(Diethylamine)+2 - log_k 2.78 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409551 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 2.78 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409551 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ni+2 + 2 Diethylamine = Ni(Diethylamine)2+2 - log_k 4.97 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409552 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 4.97 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409552 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ni+2 + 3 Diethylamine = Ni(Diethylamine)3+2 - log_k 6.72 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409553 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 6.72 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409553 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ni+2 + 4 Diethylamine = Ni(Diethylamine)4+2 - log_k 7.93 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409554 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 7.93 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409554 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ni+2 + 5 Diethylamine = Ni(Diethylamine)5+2 - log_k 8.87 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409555 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 8.87 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409555 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: H+ + Butylamine = H(Butylamine)+ - log_k 10.64 - delta_h -58.2831 kJ - -gamma 0 0 - # Id: 3309561 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.64 + delta_h -58.2831 kJ + -gamma 0 0 + # Id: 3309561 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + Butylamine + 2 H+ = Hg(Butylamine)+2 + 2 H2O - log_k 14.84 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619561 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 14.84 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619561 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + 2 Butylamine + 2 H+ = Hg(Butylamine)2+2 + 2 H2O - log_k 24.24 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619562 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 24.24 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619562 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + 3 Butylamine + 2 H+ = Hg(Butylamine)3+2 + 2 H2O - log_k 25.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619563 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 25.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619563 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + 4 Butylamine + 2 H+ = Hg(Butylamine)4+2 + 2 H2O - log_k 26.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619564 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 26.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619564 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Butylamine = Ag(Butylamine)+ - log_k 3.42 - delta_h -16.736 kJ - -gamma 0 0 - # Id: 209561 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.42 + delta_h -16.736 kJ + -gamma 0 0 + # Id: 209561 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + 2 Butylamine = Ag(Butylamine)2+ - log_k 7.47 - delta_h -52.7184 kJ - -gamma 0 0 - # Id: 209562 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.47 + delta_h -52.7184 kJ + -gamma 0 0 + # Id: 209562 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Methylamine = H(Methylamine)+ - log_k 10.64 - delta_h -55.2288 kJ - -gamma 0 0 - # Id: 3309581 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.64 + delta_h -55.2288 kJ + -gamma 0 0 + # Id: 3309581 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Methylamine = Cd(Methylamine)+2 - log_k 2.75 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609581 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.75 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609581 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + 2 Methylamine = Cd(Methylamine)2+2 - log_k 4.81 - delta_h -29.288 kJ - -gamma 0 0 - # Id: 1609582 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.81 + delta_h -29.288 kJ + -gamma 0 0 + # Id: 1609582 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + 3 Methylamine = Cd(Methylamine)3+2 - log_k 5.94 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609583 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.94 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609583 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + 4 Methylamine = Cd(Methylamine)4+2 - log_k 6.55 - delta_h -58.576 kJ - -gamma 0 0 - # Id: 1609584 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.55 + delta_h -58.576 kJ + -gamma 0 0 + # Id: 1609584 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + Methylamine + 2 H+ = Hg(Methylamine)+2 + 2 H2O - log_k 14.76 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619581 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 14.76 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619581 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + 2 Methylamine + 2 H+ = Hg(Methylamine)2+2 + 2 H2O - log_k 23.96 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619582 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 23.96 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619582 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + 3 Methylamine + 2 H+ = Hg(Methylamine)3+2 + 2 H2O - log_k 24.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619583 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 24.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619583 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + 4 Methylamine + 2 H+ = Hg(Methylamine)4+2 + 2 H2O - log_k 24.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619584 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 24.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619584 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Methylamine = Cu(Methylamine)+2 - log_k 4.11 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319581 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.11 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319581 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + 2 Methylamine = Cu(Methylamine)2+2 - log_k 7.51 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319582 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.51 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319582 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + 3 Methylamine = Cu(Methylamine)3+2 - log_k 10.21 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319583 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.21 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319583 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + 4 Methylamine = Cu(Methylamine)4+2 - log_k 12.08 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319584 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 12.08 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319584 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Methylamine = Ag(Methylamine)+ - log_k 3.07 - delta_h -12.552 kJ - -gamma 0 0 - # Id: 209581 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.07 + delta_h -12.552 kJ + -gamma 0 0 + # Id: 209581 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + 2 Methylamine = Ag(Methylamine)2+ - log_k 6.89 - delta_h -48.9528 kJ - -gamma 0 0 - # Id: 209582 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.89 + delta_h -48.9528 kJ + -gamma 0 0 + # Id: 209582 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Methylamine = Ni(Methylamine)+2 - log_k 2.23 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409581 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.23 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409581 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Dimethylamine = H(Dimethylamine)+ - log_k 10.774 - delta_h -50.208 kJ - -gamma 0 0 - # Id: 3309591 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.774 + delta_h -50.208 kJ + -gamma 0 0 + # Id: 3309591 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + 2 Dimethylamine = Ag(Dimethylamine)2+ - log_k 5.37 - delta_h -40.5848 kJ - -gamma 0 0 - # Id: 209591 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.37 + delta_h -40.5848 kJ + -gamma 0 0 + # Id: 209591 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Dimethylamine = Ni(Dimethylamine)+2 - log_k 1.47 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409591 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.47 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409591 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Hexylamine = H(Hexylamine)+ - log_k 10.63 - delta_h -58.576 kJ - -gamma 0 0 - # Id: 3309611 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.63 + delta_h -58.576 kJ + -gamma 0 0 + # Id: 3309611 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Hexylamine = Ag(Hexylamine)+ - log_k 3.54 - delta_h -25.104 kJ - -gamma 0 0 - # Id: 209611 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.54 + delta_h -25.104 kJ + -gamma 0 0 + # Id: 209611 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + 2 Hexylamine = Ag(Hexylamine)2+ - log_k 7.55 - delta_h -53.1368 kJ - -gamma 0 0 - # Id: 209612 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.55 + delta_h -53.1368 kJ + -gamma 0 0 + # Id: 209612 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Ethylenediamine = H(Ethylenediamine)+ - log_k 9.928 - delta_h -49.7896 kJ - -gamma 0 0 - # Id: 3309631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 9.928 + delta_h -49.7896 kJ + -gamma 0 0 + # Id: 3309631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 2 H+ + Ethylenediamine = H2(Ethylenediamine)+2 - log_k 16.776 - delta_h -95.3952 kJ - -gamma 0 0 - # Id: 3309632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 16.776 + delta_h -95.3952 kJ + -gamma 0 0 + # Id: 3309632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Ethylenediamine = Pb(Ethylenediamine)+2 - log_k 5.04 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.04 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + 2 Ethylenediamine = Pb(Ethylenediamine)2+2 - log_k 8.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Ethylenediamine = Zn(Ethylenediamine)+2 - log_k 5.66 - delta_h -29.288 kJ - -gamma 0 0 - # Id: 9509631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.66 + delta_h -29.288 kJ + -gamma 0 0 + # Id: 9509631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + 2 Ethylenediamine = Zn(Ethylenediamine)2+2 - log_k 10.6 - delta_h -48.116 kJ - -gamma 0 0 - # Id: 9509632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.6 + delta_h -48.116 kJ + -gamma 0 0 + # Id: 9509632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + 3 Ethylenediamine = Zn(Ethylenediamine)3+2 - log_k 13.9 - delta_h -71.5464 kJ - -gamma 0 0 - # Id: 9509633 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 13.9 + delta_h -71.5464 kJ + -gamma 0 0 + # Id: 9509633 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Ethylenediamine = Cd(Ethylenediamine)+2 - log_k 5.41 - delta_h -28.4512 kJ - -gamma 0 0 - # Id: 1609631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.41 + delta_h -28.4512 kJ + -gamma 0 0 + # Id: 1609631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + 2 Ethylenediamine = Cd(Ethylenediamine)2+2 - log_k 9.9 - delta_h -55.6472 kJ - -gamma 0 0 - # Id: 1609632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 9.9 + delta_h -55.6472 kJ + -gamma 0 0 + # Id: 1609632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + 3 Ethylenediamine = Cd(Ethylenediamine)3+2 - log_k 11.6 - delta_h -82.4248 kJ - -gamma 0 0 - # Id: 1609633 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 11.6 + delta_h -82.4248 kJ + -gamma 0 0 + # Id: 1609633 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + Ethylenediamine + 2 H+ = Hg(Ethylenediamine)+2 + 2 H2O - log_k 20.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 20.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + 2 Ethylenediamine + 2 H+ = Hg(Ethylenediamine)2+2 + 2 H2O - log_k 29.3 - delta_h -173.218 kJ - -gamma 0 0 - # Id: 3619632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 29.3 + delta_h -173.218 kJ + -gamma 0 0 + # Id: 3619632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + 2 Ethylenediamine + 3 H+ = HgH(Ethylenediamine)2+3 + 2 H2O - log_k 34.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619633 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 34.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619633 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+ + 2 Ethylenediamine = Cu(Ethylenediamine)2+ - log_k 11.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 11.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Ethylenediamine = Cu(Ethylenediamine)+2 - log_k 10.5 - delta_h -52.7184 kJ - -gamma 0 0 - # Id: 2319631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.5 + delta_h -52.7184 kJ + -gamma 0 0 + # Id: 2319631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + 2 Ethylenediamine = Cu(Ethylenediamine)2+2 - log_k 19.6 - delta_h -105.437 kJ - -gamma 0 0 - # Id: 2319632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 19.6 + delta_h -105.437 kJ + -gamma 0 0 + # Id: 2319632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Ethylenediamine = Ag(Ethylenediamine)+ - log_k 4.6 - delta_h -48.9528 kJ - -gamma 0 0 - # Id: 209631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.6 + delta_h -48.9528 kJ + -gamma 0 0 + # Id: 209631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + 2 Ethylenediamine = Ag(Ethylenediamine)2+ - log_k 7.5 - delta_h -52.3 kJ - -gamma 0 0 - # Id: 209632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.5 + delta_h -52.3 kJ + -gamma 0 0 + # Id: 209632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Ethylenediamine + H+ = AgH(Ethylenediamine)+2 - log_k 11.99 - delta_h -75.312 kJ - -gamma 0 0 - # Id: 209633 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 11.99 + delta_h -75.312 kJ + -gamma 0 0 + # Id: 209633 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 2 Ag+ + Ethylenediamine = Ag2(Ethylenediamine)+2 - log_k 6.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 209634 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 209634 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 2 Ag+ + 2 Ethylenediamine = Ag2(Ethylenediamine)2+2 - log_k 12.7 - delta_h -97.0688 kJ - -gamma 0 0 - # Id: 209635 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 12.7 + delta_h -97.0688 kJ + -gamma 0 0 + # Id: 209635 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + 2 Ethylenediamine + 2 H+ = Ag(HEthylenediamine)2+3 - log_k 24 - delta_h -150.206 kJ - -gamma 0 0 - # Id: 209636 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 24 + delta_h -150.206 kJ + -gamma 0 0 + # Id: 209636 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + 2 Ethylenediamine + H+ = AgH(Ethylenediamine)2+2 - log_k 8.4 - delta_h -47.6976 kJ - -gamma 0 0 - # Id: 209637 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.4 + delta_h -47.6976 kJ + -gamma 0 0 + # Id: 209637 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Ethylenediamine = Ni(Ethylenediamine)+2 - log_k 7.32 - delta_h -37.656 kJ - -gamma 0 0 - # Id: 5409631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.32 + delta_h -37.656 kJ + -gamma 0 0 + # Id: 5409631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + 2 Ethylenediamine = Ni(Ethylenediamine)2+2 - log_k 13.5 - delta_h -76.5672 kJ - -gamma 0 0 - # Id: 5409632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 13.5 + delta_h -76.5672 kJ + -gamma 0 0 + # Id: 5409632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + 3 Ethylenediamine = Ni(Ethylenediamine)3+2 - log_k 17.6 - delta_h -117.152 kJ - -gamma 0 0 - # Id: 5409633 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 17.6 + delta_h -117.152 kJ + -gamma 0 0 + # Id: 5409633 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Ethylenediamine = Co(Ethylenediamine)+2 - log_k 5.5 - delta_h -28 kJ - -gamma 0 0 - # Id: 2009631 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 5.5 + delta_h -28 kJ + -gamma 0 0 + # Id: 2009631 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Co+2 + 2 Ethylenediamine = Co(Ethylenediamine)2+2 - log_k 10.1 - delta_h -58.5 kJ - -gamma 0 0 - # Id: 2009632 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 10.1 + delta_h -58.5 kJ + -gamma 0 0 + # Id: 2009632 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Co+2 + 3 Ethylenediamine = Co(Ethylenediamine)3+2 - log_k 13.2 - delta_h -92.8 kJ - -gamma 0 0 - # Id: 2009633 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 13.2 + delta_h -92.8 kJ + -gamma 0 0 + # Id: 2009633 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Co+3 + 2 Ethylenediamine = Co(Ethylenediamine)2+3 - log_k 34.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 2019631 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 25.0 + log_k 34.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 2019631 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 Co+3 + 3 Ethylenediamine = Co(Ethylenediamine)3+3 - log_k 48.69 - delta_h 0 kJ - -gamma 0 0 - # Id: 2019632 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.50 30.0 + log_k 48.69 + delta_h 0 kJ + -gamma 0 0 + # Id: 2019632 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.50 30.0 Fe+2 + Ethylenediamine = Fe(Ethylenediamine)+2 - log_k 4.26 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.26 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+2 + 2 Ethylenediamine = Fe(Ethylenediamine)2+2 - log_k 7.73 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.73 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+2 + 3 Ethylenediamine = Fe(Ethylenediamine)3+2 - log_k 10.17 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809633 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.17 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809633 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + Ethylenediamine = Mn(Ethylenediamine)+2 - log_k 2.74 - delta_h -11.7152 kJ - -gamma 0 0 - # Id: 4709631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.74 + delta_h -11.7152 kJ + -gamma 0 0 + # Id: 4709631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + 2 Ethylenediamine = Mn(Ethylenediamine)2+2 - log_k 4.8 - delta_h -25.104 kJ - -gamma 0 0 - # Id: 4709632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.8 + delta_h -25.104 kJ + -gamma 0 0 + # Id: 4709632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cr(OH)2+ + 2 Ethylenediamine + 2 H+ = Cr(Ethylenediamine)2+3 + 2 H2O - log_k 22.57 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 22.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cr(OH)2+ + 3 Ethylenediamine + 2 H+ = Cr(Ethylenediamine)3+3 + 2 H2O - log_k 29 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 29 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mg+2 + Ethylenediamine = Mg(Ethylenediamine)+2 - log_k 0.37 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 0.37 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Ethylenediamine = Ca(Ethylenediamine)+2 - log_k 0.11 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 0.11 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Propylamine = H(Propylamine)+ - log_k 10.566 - delta_h -57.53 kJ - -gamma 0 0 - # Id: 3309641 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.566 + delta_h -57.53 kJ + -gamma 0 0 + # Id: 3309641 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Propylamine = Zn(Propylamine)+2 - log_k 2.42 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509641 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 2.42 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509641 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Zn+2 + 2 Propylamine = Zn(Propylamine)2+2 - log_k 4.85 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509642 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 4.85 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509642 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Zn+2 + 3 Propylamine = Zn(Propylamine)3+2 - log_k 7.38 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509643 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 7.38 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509643 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Zn+2 + 4 Propylamine = Zn(Propylamine)4+2 - log_k 9.49 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509644 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 9.49 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509644 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + Propylamine = Cd(Propylamine)+2 - log_k 2.62 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609641 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 2.62 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609641 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + 2 Propylamine = Cd(Propylamine)2+2 - log_k 4.64 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609642 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 4.64 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609642 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + 3 Propylamine = Cd(Propylamine)3+2 - log_k 6.03 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609643 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 6.03 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609643 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ag+ + Propylamine = Ag(Propylamine)+ - log_k 3.45 - delta_h -12.552 kJ - -gamma 0 0 - # Id: 209641 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.45 + delta_h -12.552 kJ + -gamma 0 0 + # Id: 209641 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + 2 Propylamine = Ag(Propylamine)2+ - log_k 7.44 - delta_h -53.1368 kJ - -gamma 0 0 - # Id: 209642 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.44 + delta_h -53.1368 kJ + -gamma 0 0 + # Id: 209642 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Propylamine = Ni(Propylamine)+2 - log_k 2.81 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409641 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 2.81 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409641 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ni+2 + 2 Propylamine = Ni(Propylamine)2+2 - log_k 5.02 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409642 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 5.02 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409642 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ni+2 + 3 Propylamine = Ni(Propylamine)3+2 - log_k 6.79 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409643 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 6.79 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409643 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ni+2 + 4 Propylamine = Ni(Propylamine)4+2 - log_k 8.31 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409644 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 8.31 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409644 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: H+ + Isopropylamine = H(Isopropylamine)+ - log_k 10.67 - delta_h -58.3668 kJ - -gamma 0 0 - # Id: 3309651 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.67 + delta_h -58.3668 kJ + -gamma 0 0 + # Id: 3309651 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Isopropylamine = Zn(Isopropylamine)+2 - log_k 2.37 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509651 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 2.37 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509651 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Zn+2 + 2 Isopropylamine = Zn(Isopropylamine)2+2 - log_k 4.67 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509652 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 4.67 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509652 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Zn+2 + 3 Isopropylamine = Zn(Isopropylamine)3+2 - log_k 7.14 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509653 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 7.14 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509653 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Zn+2 + 4 Isopropylamine = Zn(Isopropylamine)4+2 - log_k 9.44 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509654 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 9.44 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509654 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + Isopropylamine = Cd(Isopropylamine)+2 - log_k 2.55 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609651 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 2.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609651 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + 2 Isopropylamine = Cd(Isopropylamine)2+2 - log_k 4.57 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609652 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 4.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609652 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + 3 Isopropylamine = Cd(Isopropylamine)3+2 - log_k 6.07 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609653 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 6.07 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609653 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + 4 Isopropylamine = Cd(Isopropylamine)4+2 - log_k 6.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609654 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 6.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609654 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Hg(OH)2 + Isopropylamine + 2 H+ = Hg(Isopropylamine)+2 + 2 H2O - log_k 14.85 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619651 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 14.85 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619651 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + 2 Isopropylamine + 2 H+ = Hg(Isopropylamine)2+2 + 2 H2O - log_k 24.37 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619652 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 24.37 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619652 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Isopropylamine = Ag(Isopropylamine)+ - log_k 3.67 - delta_h -23.8488 kJ - -gamma 0 0 - # Id: 209651 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.67 + delta_h -23.8488 kJ + -gamma 0 0 + # Id: 209651 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + 2 Isopropylamine = Ag(Isopropylamine)2+ - log_k 7.77 - delta_h -59.8312 kJ - -gamma 0 0 - # Id: 209652 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.77 + delta_h -59.8312 kJ + -gamma 0 0 + # Id: 209652 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Isopropylamine = Ni(Isopropylamine)+2 - log_k 2.71 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409651 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 2.71 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409651 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ni+2 + 2 Isopropylamine = Ni(Isopropylamine)2+2 - log_k 4.86 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409652 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 4.86 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409652 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ni+2 + 3 Isopropylamine = Ni(Isopropylamine)3+2 - log_k 6.57 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409653 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 6.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409653 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ni+2 + 4 Isopropylamine = Ni(Isopropylamine)4+2 - log_k 7.83 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409654 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 7.83 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409654 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ni+2 + 5 Isopropylamine = Ni(Isopropylamine)5+2 - log_k 8.43 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409655 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 8.43 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409655 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: H+ + Trimethylamine = H(Trimethylamine)+ - log_k 9.8 - delta_h -36.8192 kJ - -gamma 0 0 - # Id: 3309661 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 9.8 + delta_h -36.8192 kJ + -gamma 0 0 + # Id: 3309661 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Trimethylamine = Ag(Trimethylamine)+ - log_k 1.701 - delta_h 0 kJ - -gamma 0 0 - # Id: 209661 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 1.701 + delta_h 0 kJ + -gamma 0 0 + # Id: 209661 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: H+ + Citrate-3 = H(Citrate)-2 - log_k 6.396 - delta_h 3.3472 kJ - -gamma 0 0 - # Id: 3309671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.396 + delta_h 3.3472 kJ + -gamma 0 0 + # Id: 3309671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 2 H+ + Citrate-3 = H2(Citrate)- - log_k 11.157 - delta_h 1.297 kJ - -gamma 0 0 - # Id: 3309672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 11.157 + delta_h 1.297 kJ + -gamma 0 0 + # Id: 3309672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 3 H+ + Citrate-3 = H3(Citrate) - log_k 14.285 - delta_h -2.7614 kJ - -gamma 0 0 - # Id: 3309673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 14.285 + delta_h -2.7614 kJ + -gamma 0 0 + # Id: 3309673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Citrate-3 = Pb(Citrate)- - log_k 7.27 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009671 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 7.27 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009671 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Pb+2 + 2 Citrate-3 = Pb(Citrate)2-4 - log_k 6.53 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.53 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + Citrate-3 = Al(Citrate) - log_k 9.97 - delta_h 0 kJ - -gamma 0 0 - # Id: 309671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 9.97 + delta_h 0 kJ + -gamma 0 0 + # Id: 309671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + 2 Citrate-3 = Al(Citrate)2-3 - log_k 14.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 309672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 14.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 309672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + Citrate-3 + H+ = AlH(Citrate)+ - log_k 12.85 - delta_h 0 kJ - -gamma 0 0 - # Id: 309673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 12.85 + delta_h 0 kJ + -gamma 0 0 + # Id: 309673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Tl+ + Citrate-3 = Tl(Citrate)-2 - log_k 1.48 - delta_h 0 kJ - -gamma 0 0 - # Id: 8709671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.48 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Citrate-3 = Zn(Citrate)- - log_k 6.21 - delta_h 8.368 kJ - -gamma 0 0 - # Id: 9509671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.21 + delta_h 8.368 kJ + -gamma 0 0 + # Id: 9509671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + 2 Citrate-3 = Zn(Citrate)2-4 - log_k 7.4 - delta_h 25.104 kJ - -gamma 0 0 - # Id: 9509672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.4 + delta_h 25.104 kJ + -gamma 0 0 + # Id: 9509672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Citrate-3 + H+ = ZnH(Citrate) - log_k 10.2 - delta_h 3.3472 kJ - -gamma 0 0 - # Id: 9509673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.2 + delta_h 3.3472 kJ + -gamma 0 0 + # Id: 9509673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Citrate-3 + 2 H+ = ZnH2(Citrate)+ - log_k 12.84 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509674 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 12.84 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509674 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + Citrate-3 = Cd(Citrate)- - log_k 4.98 - delta_h 8.368 kJ - -gamma 0 0 - # Id: 1609671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.98 + delta_h 8.368 kJ + -gamma 0 0 + # Id: 1609671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Citrate-3 + H+ = CdH(Citrate) - log_k 9.44 - delta_h 3.3472 kJ - -gamma 0 0 - # Id: 1609672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 9.44 + delta_h 3.3472 kJ + -gamma 0 0 + # Id: 1609672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Citrate-3 + 2 H+ = CdH2(Citrate)+ - log_k 12.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 12.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + 2 Citrate-3 = Cd(Citrate)2-4 - log_k 5.9 - delta_h 20.92 kJ - -gamma 0 0 - # Id: 1609674 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.9 + delta_h 20.92 kJ + -gamma 0 0 + # Id: 1609674 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + Citrate-3 + 2 H+ = Hg(Citrate)- + 2 H2O - log_k 18.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 18.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Citrate-3 = Cu(Citrate)- - log_k 7.57 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319671 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 7.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319671 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cu+2 + 2 Citrate-3 = Cu(Citrate)2-4 - log_k 8.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319672 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 8.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319672 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cu+2 + Citrate-3 + H+ = CuH(Citrate) - log_k 10.87 - delta_h 11.7152 kJ - -gamma 0 0 - # Id: 2319673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.87 + delta_h 11.7152 kJ + -gamma 0 0 + # Id: 2319673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Citrate-3 + 2 H+ = CuH2(Citrate)+ - log_k 13.23 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319674 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 13.23 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319674 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: 2 Cu+2 + 2 Citrate-3 = Cu2(Citrate)2-2 - log_k 16.9 - delta_h 41.84 kJ - -gamma 0 0 - # Id: 2319675 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 16.9 + delta_h 41.84 kJ + -gamma 0 0 + # Id: 2319675 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Citrate-3 = Ni(Citrate)- - log_k 6.59 - delta_h 16.736 kJ - -gamma 0 0 - # Id: 5409671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.59 + delta_h 16.736 kJ + -gamma 0 0 + # Id: 5409671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Citrate-3 + H+ = NiH(Citrate) - log_k 10.5 - delta_h 15.8992 kJ - -gamma 0 0 - # Id: 5409672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.5 + delta_h 15.8992 kJ + -gamma 0 0 + # Id: 5409672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Citrate-3 + 2 H+ = NiH2(Citrate)+ - log_k 13.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 13.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + 2 Citrate-3 = Ni(Citrate)2-4 - log_k 8.77 - delta_h 12.552 kJ - -gamma 0 0 - # Id: 5409674 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.77 + delta_h 12.552 kJ + -gamma 0 0 + # Id: 5409674 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + 2 Citrate-3 + H+ = NiH(Citrate)2-3 - log_k 14.9 - delta_h 32.6352 kJ - -gamma 0 0 - # Id: 5409675 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 14.9 + delta_h 32.6352 kJ + -gamma 0 0 + # Id: 5409675 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Citrate-3 = Co(Citrate)- - log_k 6.1867 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009671 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 6.1867 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009671 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Co+2 + H+ + Citrate-3 = CoHCitrate - log_k 10.4438 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009672 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 10.4438 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009672 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Co+2 + 2 H+ + Citrate-3 = CoH2Citrate+ - log_k 12.7859 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009673 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 20.0 + log_k 12.7859 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009673 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 Fe+2 + Citrate-3 = Fe(Citrate)- - log_k 6.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+2 + Citrate-3 + H+ = FeH(Citrate) - log_k 10.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Citrate-3 = Fe(Citrate) - log_k 13.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 13.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Citrate-3 + H+ = FeH(Citrate)+ - log_k 14.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 14.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + Citrate-3 = Mn(Citrate)- - log_k 4.28 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709671 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 4.28 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709671 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Mn+2 + Citrate-3 + H+ = MnH(Citrate) - log_k 9.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 9.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Be+2 + Citrate-3 = Be(Citrate)- - log_k 5.534 - delta_h 0 kJ - -gamma 0 0 - # Id: 1109671 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 25.0 + log_k 5.534 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109671 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 Be+2 + H+ + Citrate-3 = BeH(Citrate) - log_k 9.442 - delta_h 0 kJ - -gamma 0 0 - # Id: 1109672 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 25.0 + log_k 9.442 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109672 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 Ca+2 + Citrate-3 = Ca(Citrate)- - log_k 4.87 - delta_h -8.368 kJ - -gamma 0 0 - # Id: 1509671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.87 + delta_h -8.368 kJ + -gamma 0 0 + # Id: 1509671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Citrate-3 + H+ = CaH(Citrate) - log_k 9.26 - delta_h -0.8368 kJ - -gamma 0 0 - # Id: 1509672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 9.26 + delta_h -0.8368 kJ + -gamma 0 0 + # Id: 1509672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Citrate-3 + 2 H+ = CaH2(Citrate)+ - log_k 12.257 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509673 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 12.257 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509673 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Mg+2 + Citrate-3 = Mg(Citrate)- - log_k 4.89 - delta_h 8.368 kJ - -gamma 0 0 - # Id: 4609671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.89 + delta_h 8.368 kJ + -gamma 0 0 + # Id: 4609671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mg+2 + Citrate-3 + H+ = MgH(Citrate) - log_k 8.91 - delta_h 3.3472 kJ - -gamma 0 0 - # Id: 4609672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.91 + delta_h 3.3472 kJ + -gamma 0 0 + # Id: 4609672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mg+2 + Citrate-3 + 2 H+ = MgH2(Citrate)+ - log_k 12.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609673 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 12.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609673 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Sr+2 + Citrate-3 = Sr(Citrate)- - log_k 4.3367 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009671 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 4.3367 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009671 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Sr+2 + H+ + Citrate-3 = SrH(Citrate) - log_k 8.9738 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009672 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 8.9738 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009672 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Sr+2 + 2 H+ + Citrate-3 = SrH2(Citrate)+ - log_k 12.4859 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009673 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 12.4859 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009673 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Ba+2 + Citrate-3 = Ba(Citrate)- - log_k 4.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ba+2 + Citrate-3 + H+ = BaH(Citrate) - log_k 8.74 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.74 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ba+2 + Citrate-3 + 2 H+ = BaH2(Citrate)+ - log_k 12.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 12.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Na+ + Citrate-3 = Na(Citrate)-2 - log_k 1.03 - delta_h -2.8033 kJ - -gamma 0 0 - # Id: 5009671 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 1.03 + delta_h -2.8033 kJ + -gamma 0 0 + # Id: 5009671 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: 2 Na+ + Citrate-3 = Na2(Citrate)- - log_k 1.5 - delta_h -5.1045 kJ - -gamma 0 0 - # Id: 5009672 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 1.5 + delta_h -5.1045 kJ + -gamma 0 0 + # Id: 5009672 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Na+ + Citrate-3 + H+ = NaH(Citrate)- - log_k 6.45 - delta_h -3.5982 kJ - -gamma 0 0 - # Id: 5009673 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 6.45 + delta_h -3.5982 kJ + -gamma 0 0 + # Id: 5009673 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: K+ + Citrate-3 = K(Citrate)-2 - log_k 1.1 - delta_h 5.4392 kJ - -gamma 0 0 - # Id: 4109671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.1 + delta_h 5.4392 kJ + -gamma 0 0 + # Id: 4109671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Nta-3 = H(Nta)-2 - log_k 10.278 - delta_h -18.828 kJ - -gamma 0 0 - # Id: 3309681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.278 + delta_h -18.828 kJ + -gamma 0 0 + # Id: 3309681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 2 H+ + Nta-3 = H2(Nta)- - log_k 13.22 - delta_h -17.9912 kJ - -gamma 0 0 - # Id: 3309682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 13.22 + delta_h -17.9912 kJ + -gamma 0 0 + # Id: 3309682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 3 H+ + Nta-3 = H3(Nta) - log_k 15.22 - delta_h -16.3176 kJ - -gamma 0 0 - # Id: 3309683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 15.22 + delta_h -16.3176 kJ + -gamma 0 0 + # Id: 3309683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 4 H+ + Nta-3 = H4(Nta)+ - log_k 16.22 - delta_h -16.3176 kJ - -gamma 0 0 - # Id: 3309684 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 16.22 + delta_h -16.3176 kJ + -gamma 0 0 + # Id: 3309684 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Nta-3 = Pb(Nta)- - log_k 12.7 - delta_h -15.8992 kJ - -gamma 0 0 - # Id: 6009681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 12.7 + delta_h -15.8992 kJ + -gamma 0 0 + # Id: 6009681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Nta-3 + H+ = PbH(Nta) - log_k 15.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 15.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + Nta-3 = Al(Nta) - log_k 13.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 309681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 13.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 309681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + Nta-3 + H+ = AlH(Nta)+ - log_k 15.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 309682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 15.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 309682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + Nta-3 + H2O = AlOH(Nta)- + H+ - log_k 8 - delta_h 0 kJ - -gamma 0 0 - # Id: 309683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8 + delta_h 0 kJ + -gamma 0 0 + # Id: 309683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Tl+ + Nta-3 = Tl(Nta)-2 - log_k 5.39 - delta_h 0 kJ - -gamma 0 0 - # Id: 8709681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.39 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Nta-3 = Zn(Nta)- - log_k 11.95 - delta_h -3.7656 kJ - -gamma 0 0 - # Id: 9509681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 11.95 + delta_h -3.7656 kJ + -gamma 0 0 + # Id: 9509681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + 2 Nta-3 = Zn(Nta)2-4 - log_k 14.88 - delta_h -15.0624 kJ - -gamma 0 0 - # Id: 9509682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 14.88 + delta_h -15.0624 kJ + -gamma 0 0 + # Id: 9509682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Nta-3 + H2O = ZnOH(Nta)-2 + H+ - log_k 1.46 - delta_h 46.4424 kJ - -gamma 0 0 - # Id: 9509683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.46 + delta_h 46.4424 kJ + -gamma 0 0 + # Id: 9509683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Nta-3 = Cd(Nta)- - log_k 11.07 - delta_h -16.736 kJ - -gamma 0 0 - # Id: 1609681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 11.07 + delta_h -16.736 kJ + -gamma 0 0 + # Id: 1609681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + 2 Nta-3 = Cd(Nta)2-4 - log_k 15.03 - delta_h -38.0744 kJ - -gamma 0 0 - # Id: 1609682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 15.03 + delta_h -38.0744 kJ + -gamma 0 0 + # Id: 1609682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Nta-3 + H2O = CdOH(Nta)-2 + H+ - log_k -0.61 - delta_h 29.288 kJ - -gamma 0 0 - # Id: 1609683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k -0.61 + delta_h 29.288 kJ + -gamma 0 0 + # Id: 1609683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + Nta-3 + 2 H+ = Hg(Nta)- + 2 H2O - log_k 21.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 21.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Nta-3 = Cu(Nta)- - log_k 14.4 - delta_h -7.9496 kJ - -gamma 0 0 - # Id: 2319681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 14.4 + delta_h -7.9496 kJ + -gamma 0 0 + # Id: 2319681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + 2 Nta-3 = Cu(Nta)2-4 - log_k 18.1 - delta_h -37.2376 kJ - -gamma 0 0 - # Id: 2319682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 18.1 + delta_h -37.2376 kJ + -gamma 0 0 + # Id: 2319682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Nta-3 + H+ = CuH(Nta) - log_k 16.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 16.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Nta-3 + H2O = CuOH(Nta)-2 + H+ - log_k 4.8 - delta_h 25.5224 kJ - -gamma 0 0 - # Id: 2319684 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.8 + delta_h 25.5224 kJ + -gamma 0 0 + # Id: 2319684 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Nta-3 = Ag(Nta)-2 - log_k 6 - delta_h -26.3592 kJ - -gamma 0 0 - # Id: 209681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6 + delta_h -26.3592 kJ + -gamma 0 0 + # Id: 209681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Nta-3 = Ni(Nta)- - log_k 12.79 - delta_h -10.0416 kJ - -gamma 0 0 - # Id: 5409681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 12.79 + delta_h -10.0416 kJ + -gamma 0 0 + # Id: 5409681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + 2 Nta-3 = Ni(Nta)2-4 - log_k 16.96 - delta_h -32.6352 kJ - -gamma 0 0 - # Id: 5409682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 16.96 + delta_h -32.6352 kJ + -gamma 0 0 + # Id: 5409682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Nta-3 + H2O = NiOH(Nta)-2 + H+ - log_k 1.5 - delta_h 15.0624 kJ - -gamma 0 0 - # Id: 5409683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.5 + delta_h 15.0624 kJ + -gamma 0 0 + # Id: 5409683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Nta-3 = Co(Nta)- - log_k 11.6667 - delta_h -0.4 kJ - -gamma 0 0 - # Id: 2009681 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 11.6667 + delta_h -0.4 kJ + -gamma 0 0 + # Id: 2009681 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Co+2 + 2 Nta-3 = Co(Nta)2-4 - log_k 14.9734 - delta_h -20 kJ - -gamma 0 0 - # Id: 2009682 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 14.9734 + delta_h -20 kJ + -gamma 0 0 + # Id: 2009682 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Co+2 + Nta-3 + H2O = CoOH(Nta)-2 + H+ - log_k 0.4378 - delta_h 45.6 kJ - -gamma 0 0 - # Id: 2009683 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 0.4378 + delta_h 45.6 kJ + -gamma 0 0 + # Id: 2009683 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Fe+2 + Nta-3 = Fe(Nta)- - log_k 10.19 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.19 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+2 + 2 Nta-3 = Fe(Nta)2-4 - log_k 12.62 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 12.62 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+2 + Nta-3 + H+ = FeH(Nta) - log_k 12.29 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 12.29 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+2 + Nta-3 + H2O = FeOH(Nta)-2 + H+ - log_k -1.06 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809684 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k -1.06 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809684 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Nta-3 = Fe(Nta) - log_k 17.8 - delta_h 13.3888 kJ - -gamma 0 0 - # Id: 2819681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 17.8 + delta_h 13.3888 kJ + -gamma 0 0 + # Id: 2819681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + 2 Nta-3 = Fe(Nta)2-3 - log_k 25.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 25.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Nta-3 + H2O = FeOH(Nta)- + H+ - log_k 13.23 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 13.23 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + Nta-3 = Mn(Nta)- - log_k 8.573 - delta_h 5.8576 kJ - -gamma 0 0 - # Id: 4709681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.573 + delta_h 5.8576 kJ + -gamma 0 0 + # Id: 4709681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + 2 Nta-3 = Mn(Nta)2-4 - log_k 11.58 - delta_h -17.1544 kJ - -gamma 0 0 - # Id: 4709682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 11.58 + delta_h -17.1544 kJ + -gamma 0 0 + # Id: 4709682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cr(OH)2+ + Nta-3 + 2 H+ = Cr(Nta) + 2 H2O - log_k 21.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119681 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 21.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119681 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cr(OH)2+ + 2 Nta-3 + 2 H+ = Cr(Nta)2-3 + 2 H2O - log_k 29.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119682 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 29.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119682 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: MoO4-2 + 2 H+ + Nta-3 = MoO3(Nta)-3 + H2O - log_k 19.5434 - delta_h -69 kJ - -gamma 0 0 - # Id: 4809681 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 19.5434 + delta_h -69 kJ + -gamma 0 0 + # Id: 4809681 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 MoO4-2 + 3 H+ + Nta-3 = MoO3H(Nta)-2 + H2O - log_k 23.3954 - delta_h -71 kJ - -gamma 0 0 - # Id: 4809682 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 1.00 25.0 + log_k 23.3954 + delta_h -71 kJ + -gamma 0 0 + # Id: 4809682 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 1.00 25.0 MoO4-2 + 4 H+ + Nta-3 = MoO3H2(Nta)- + H2O - log_k 25.3534 - delta_h -71 kJ - -gamma 0 0 - # Id: 4809683 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 1.00 25.0 + log_k 25.3534 + delta_h -71 kJ + -gamma 0 0 + # Id: 4809683 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 1.00 25.0 Be+2 + Nta-3 = Be(Nta)- - log_k 9.0767 - delta_h 25 kJ - -gamma 0 0 - # Id: 1109681 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 9.0767 + delta_h 25 kJ + -gamma 0 0 + # Id: 1109681 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Mg+2 + Nta-3 = Mg(Nta)- - log_k 6.5 - delta_h 17.9912 kJ - -gamma 0 0 - # Id: 4609681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.5 + delta_h 17.9912 kJ + -gamma 0 0 + # Id: 4609681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Nta-3 = Ca(Nta)- - log_k 7.608 - delta_h -5.6902 kJ - -gamma 0 0 - # Id: 1509681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.608 + delta_h -5.6902 kJ + -gamma 0 0 + # Id: 1509681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + 2 Nta-3 = Ca(Nta)2-4 - log_k 8.81 - delta_h -32.6352 kJ - -gamma 0 0 - # Id: 1509682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.81 + delta_h -32.6352 kJ + -gamma 0 0 + # Id: 1509682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Sr+2 + Nta-3 = Sr(Nta)- - log_k 6.2767 - delta_h -2.2 kJ - -gamma 0 0 - # Id: 8009681 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 6.2767 + delta_h -2.2 kJ + -gamma 0 0 + # Id: 8009681 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Ba+2 + Nta-3 = Ba(Nta)- - log_k 5.875 - delta_h -6.025 kJ - -gamma 0 0 - # Id: 1009681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.875 + delta_h -6.025 kJ + -gamma 0 0 + # Id: 1009681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Edta-4 = H(Edta)-3 - log_k 10.948 - delta_h -23.4304 kJ - -gamma 0 0 - # Id: 3309691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.948 + delta_h -23.4304 kJ + -gamma 0 0 + # Id: 3309691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 2 H+ + Edta-4 = H2(Edta)-2 - log_k 17.221 - delta_h -41.0032 kJ - -gamma 0 0 - # Id: 3309692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 17.221 + delta_h -41.0032 kJ + -gamma 0 0 + # Id: 3309692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 3 H+ + Edta-4 = H3(Edta)- - log_k 20.34 - delta_h -35.564 kJ - -gamma 0 0 - # Id: 3309693 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 20.34 + delta_h -35.564 kJ + -gamma 0 0 + # Id: 3309693 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 4 H+ + Edta-4 = H4(Edta) - log_k 22.5 - delta_h -34.3088 kJ - -gamma 0 0 - # Id: 3309694 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 22.5 + delta_h -34.3088 kJ + -gamma 0 0 + # Id: 3309694 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 5 H+ + Edta-4 = H5(Edta)+ - log_k 24 - delta_h -32.2168 kJ - -gamma 0 0 - # Id: 3309695 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 24 + delta_h -32.2168 kJ + -gamma 0 0 + # Id: 3309695 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Sn(OH)2 + 2 H+ + Edta-4 = Sn(Edta)-2 + 2 H2O - log_k 27.026 - delta_h 0 kJ - -gamma 0 0 - # Id: 7909691 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 20.0 + log_k 27.026 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909691 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 20.0 Sn(OH)2 + 3 H+ + Edta-4 = SnH(Edta)- + 2 H2O - log_k 29.934 - delta_h 0 kJ - -gamma 0 0 - # Id: 7909692 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 20.0 + log_k 29.934 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909692 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 20.0 Sn(OH)2 + 4 H+ + Edta-4 = SnH2(Edta) + 2 H2O - log_k 31.638 - delta_h 0 kJ - -gamma 0 0 - # Id: 7909693 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 20.0 + log_k 31.638 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909693 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 20.0 Pb+2 + Edta-4 = Pb(Edta)-2 - log_k 19.8 - delta_h -54.8104 kJ - -gamma 0 0 - # Id: 6009691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 19.8 + delta_h -54.8104 kJ + -gamma 0 0 + # Id: 6009691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Edta-4 + H+ = PbH(Edta)- - log_k 23 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 23 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Edta-4 + 2 H+ = PbH2(Edta) - log_k 24.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009693 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 24.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009693 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + Edta-4 = Al(Edta)- - log_k 19.1 - delta_h 52.7184 kJ - -gamma 0 0 - # Id: 309690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 19.1 + delta_h 52.7184 kJ + -gamma 0 0 + # Id: 309690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + Edta-4 + H+ = AlH(Edta) - log_k 21.8 - delta_h 36.4008 kJ - -gamma 0 0 - # Id: 309691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 21.8 + delta_h 36.4008 kJ + -gamma 0 0 + # Id: 309691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + Edta-4 + H2O = AlOH(Edta)-2 + H+ - log_k 12.8 - delta_h 73.6384 kJ - -gamma 0 0 - # Id: 309692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 12.8 + delta_h 73.6384 kJ + -gamma 0 0 + # Id: 309692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Tl+ + Edta-4 = Tl(Edta)-3 - log_k 7.27 - delta_h -43.5136 kJ - -gamma 0 0 - # Id: 8709691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.27 + delta_h -43.5136 kJ + -gamma 0 0 + # Id: 8709691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Tl+ + Edta-4 + H+ = TlH(Edta)-2 - log_k 13.68 - delta_h 0 kJ - -gamma 0 0 - # Id: 8709692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 13.68 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Edta-4 = Zn(Edta)-2 - log_k 18 - delta_h -19.2464 kJ - -gamma 0 0 - # Id: 9509691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 18 + delta_h -19.2464 kJ + -gamma 0 0 + # Id: 9509691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Edta-4 + H+ = ZnH(Edta)- - log_k 21.4 - delta_h -28.4512 kJ - -gamma 0 0 - # Id: 9509692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 21.4 + delta_h -28.4512 kJ + -gamma 0 0 + # Id: 9509692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Edta-4 + H2O = ZnOH(Edta)-3 + H+ - log_k 5.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509693 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509693 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Edta-4 = Cd(Edta)-2 - log_k 18.2 - delta_h -38.0744 kJ - -gamma 0 0 - # Id: 1609691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 18.2 + delta_h -38.0744 kJ + -gamma 0 0 + # Id: 1609691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Edta-4 + H+ = CdH(Edta)- - log_k 21.5 - delta_h -39.748 kJ - -gamma 0 0 - # Id: 1609692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 21.5 + delta_h -39.748 kJ + -gamma 0 0 + # Id: 1609692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + Edta-4 + 2 H+ = Hg(Edta)-2 + 2 H2O - log_k 29.3 - delta_h -125.102 kJ - -gamma 0 0 - # Id: 3619691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 29.3 + delta_h -125.102 kJ + -gamma 0 0 + # Id: 3619691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + Edta-4 + 3 H+ = HgH(Edta)- + 2 H2O - log_k 32.9 - delta_h -128.449 kJ - -gamma 0 0 - # Id: 3619692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 32.9 + delta_h -128.449 kJ + -gamma 0 0 + # Id: 3619692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Edta-4 = Cu(Edta)-2 - log_k 20.5 - delta_h -34.7272 kJ - -gamma 0 0 - # Id: 2319691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 20.5 + delta_h -34.7272 kJ + -gamma 0 0 + # Id: 2319691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Edta-4 + H+ = CuH(Edta)- - log_k 24 - delta_h -43.0952 kJ - -gamma 0 0 - # Id: 2319692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 24 + delta_h -43.0952 kJ + -gamma 0 0 + # Id: 2319692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Edta-4 + 2 H+ = CuH2(Edta) - log_k 26.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319693 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 26.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319693 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Edta-4 + H2O = CuOH(Edta)-3 + H+ - log_k 8.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319694 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319694 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Edta-4 = Ag(Edta)-3 - log_k 8.08 - delta_h -31.38 kJ - -gamma 0 0 - # Id: 209691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.08 + delta_h -31.38 kJ + -gamma 0 0 + # Id: 209691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Edta-4 + H+ = AgH(Edta)-2 - log_k 15.21 - delta_h 0 kJ - -gamma 0 0 - # Id: 209693 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 15.21 + delta_h 0 kJ + -gamma 0 0 + # Id: 209693 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ni+2 + Edta-4 = Ni(Edta)-2 - log_k 20.1 - delta_h -30.9616 kJ - -gamma 0 0 - # Id: 5409691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 20.1 + delta_h -30.9616 kJ + -gamma 0 0 + # Id: 5409691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Edta-4 + H+ = NiH(Edta)- - log_k 23.6 - delta_h -38.4928 kJ - -gamma 0 0 - # Id: 5409692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 23.6 + delta_h -38.4928 kJ + -gamma 0 0 + # Id: 5409692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Edta-4 + H2O = NiOH(Edta)-3 + H+ - log_k 7.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409693 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409693 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Edta-4 = Co(Edta)-2 - log_k 18.1657 - delta_h -15 kJ - -gamma 0 0 - # Id: 2009691 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 18.1657 + delta_h -15 kJ + -gamma 0 0 + # Id: 2009691 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Co+2 + Edta-4 + H+ = CoH(Edta)- - log_k 21.5946 - delta_h -22.9 kJ - -gamma 0 0 - # Id: 2009692 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 21.5946 + delta_h -22.9 kJ + -gamma 0 0 + # Id: 2009692 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Co+2 + Edta-4 + 2 H+ = CoH2(Edta) - log_k 23.4986 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009693 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 25.0 + log_k 23.4986 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009693 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 Co+3 + Edta-4 = Co(Edta)- - log_k 43.9735 - delta_h 0 kJ - -gamma 0 0 - # Id: 2019691 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 43.9735 + delta_h 0 kJ + -gamma 0 0 + # Id: 2019691 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Co+3 + Edta-4 + H+ = CoH(Edta) - log_k 47.168 - delta_h 0 kJ - -gamma 0 0 - # Id: 2019692 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 20.0 + log_k 47.168 + delta_h 0 kJ + -gamma 0 0 + # Id: 2019692 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 Fe+2 + Edta-4 = Fe(Edta)-2 - log_k 16 - delta_h -16.736 kJ - -gamma 0 0 - # Id: 2809690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 16 + delta_h -16.736 kJ + -gamma 0 0 + # Id: 2809690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+2 + Edta-4 + H+ = FeH(Edta)- - log_k 19.06 - delta_h -27.6144 kJ - -gamma 0 0 - # Id: 2809691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 19.06 + delta_h -27.6144 kJ + -gamma 0 0 + # Id: 2809691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+2 + Edta-4 + H2O = FeOH(Edta)-3 + H+ - log_k 6.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809692 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 6.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809692 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Fe+2 + Edta-4 + 2 H2O = Fe(OH)2(Edta)-4 + 2 H+ - log_k -4 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809693 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k -4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809693 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Fe+3 + Edta-4 = Fe(Edta)- - log_k 27.7 - delta_h -11.2968 kJ - -gamma 0 0 - # Id: 2819690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 27.7 + delta_h -11.2968 kJ + -gamma 0 0 + # Id: 2819690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Edta-4 + H+ = FeH(Edta) - log_k 29.2 - delta_h -11.7152 kJ - -gamma 0 0 - # Id: 2819691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 29.2 + delta_h -11.7152 kJ + -gamma 0 0 + # Id: 2819691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Edta-4 + H2O = FeOH(Edta)-2 + H+ - log_k 19.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 19.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Edta-4 + 2 H2O = Fe(OH)2(Edta)-3 + 2 H+ - log_k 9.85 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819693 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 9.85 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819693 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Mn+2 + Edta-4 = Mn(Edta)-2 - log_k 15.6 - delta_h -19.2464 kJ - -gamma 0 0 - # Id: 4709691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 15.6 + delta_h -19.2464 kJ + -gamma 0 0 + # Id: 4709691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + Edta-4 + H+ = MnH(Edta)- - log_k 19.1 - delta_h -24.2672 kJ - -gamma 0 0 - # Id: 4709692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 19.1 + delta_h -24.2672 kJ + -gamma 0 0 + # Id: 4709692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cr+2 + Edta-4 = Cr(Edta)-2 - log_k 15.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2109691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 15.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2109691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cr+2 + Edta-4 + H+ = CrH(Edta)- - log_k 19.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 2109692 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 19.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 2109692 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cr(OH)2+ + Edta-4 + 2 H+ = Cr(Edta)- + 2 H2O - log_k 35.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 35.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cr(OH)2+ + Edta-4 + 3 H+ = CrH(Edta) + 2 H2O - log_k 37.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 37.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cr(OH)2+ + Edta-4 + H+ = CrOH(Edta)-2 + H2O - log_k 27.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119693 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 27.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119693 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Be+2 + Edta-4 = Be(Edta)-2 - log_k 11.4157 - delta_h 41 kJ - -gamma 0 0 - # Id: 1109691 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 11.4157 + delta_h 41 kJ + -gamma 0 0 + # Id: 1109691 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Mg+2 + Edta-4 = Mg(Edta)-2 - log_k 10.57 - delta_h 13.8072 kJ - -gamma 0 0 - # Id: 4609690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.57 + delta_h 13.8072 kJ + -gamma 0 0 + # Id: 4609690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mg+2 + Edta-4 + H+ = MgH(Edta)- - log_k 14.97 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 14.97 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Edta-4 = Ca(Edta)-2 - log_k 12.42 - delta_h -25.5224 kJ - -gamma 0 0 - # Id: 1509690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 12.42 + delta_h -25.5224 kJ + -gamma 0 0 + # Id: 1509690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Edta-4 + H+ = CaH(Edta)- - log_k 15.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 15.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Sr+2 + Edta-4 = Sr(Edta)-2 - log_k 10.4357 - delta_h -17 kJ - -gamma 0 0 - # Id: 8009691 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 10.4357 + delta_h -17 kJ + -gamma 0 0 + # Id: 8009691 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Sr+2 + Edta-4 + H+ = SrH(Edta)- - log_k 14.7946 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009692 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 20.0 + log_k 14.7946 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009692 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 Ba+2 + Edta-4 = Ba(Edta)-2 - log_k 7.72 - delta_h -20.5016 kJ - -gamma 0 0 - # Id: 1009691 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 7.72 + delta_h -20.5016 kJ + -gamma 0 0 + # Id: 1009691 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Na+ + Edta-4 = Na(Edta)-3 - log_k 2.7 - delta_h -5.8576 kJ - -gamma 0 0 - # Id: 5009690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.7 + delta_h -5.8576 kJ + -gamma 0 0 + # Id: 5009690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: K+ + Edta-4 = K(Edta)-3 - log_k 1.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 4109690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 4109690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Propionate- = H(Propionate) - log_k 4.874 - delta_h 0.66 kJ - -gamma 0 0 - # Id: 3309711 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 4.874 + delta_h 0.66 kJ + -gamma 0 0 + # Id: 3309711 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Pb+2 + Propionate- = Pb(Propionate)+ - log_k 2.64 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009711 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.00 35.0 + log_k 2.64 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009711 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.00 35.0 Pb+2 + 2 Propionate- = Pb(Propionate)2 - log_k 3.1765 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009712 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 2.00 25.0 + log_k 3.1765 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009712 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 2.00 25.0 Zn+2 + Propionate- = Zn(Propionate)+ - log_k 1.4389 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509711 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 1.4389 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509711 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Zn+2 + 2 Propionate- = Zn(Propionate)2 - log_k 1.842 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509712 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 25.0 + log_k 1.842 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509712 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 Cd+2 + Propionate- = Cd(Propionate)+ - log_k 1.598 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609711 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 25.0 + log_k 1.598 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609711 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 Cd+2 + 2 Propionate- = Cd(Propionate)2 - log_k 2.472 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609712 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 25.0 + log_k 2.472 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609712 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 Hg(OH)2 + 2 H+ + Propionate- = Hg(Propionate)+ + 2 H2O - log_k 10.594 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619711 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 + log_k 10.594 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619711 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 Cu+2 + Propionate- = Cu(Propionate)+ - log_k 2.22 - delta_h 4.1 kJ - -gamma 0 0 - # Id: 2319711 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 2.22 + delta_h 4.1 kJ + -gamma 0 0 + # Id: 2319711 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Cu+2 + 2 Propionate- = Cu(Propionate)2 - log_k 3.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319712 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 + log_k 3.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319712 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 Ni+2 + Propionate- = Ni(Propionate)+ - log_k 0.908 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409711 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 1.00 25.0 + log_k 0.908 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409711 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 1.00 25.0 Co+2 + Propionate- = Co(Propionate)+ - log_k 0.671 - delta_h 4.6 kJ - -gamma 0 0 - # Id: 2009711 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 2.00 25.0 + log_k 0.671 + delta_h 4.6 kJ + -gamma 0 0 + # Id: 2009711 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 2.00 25.0 Co+2 + 2 Propionate- = Co(Propionate)2 - log_k 0.5565 - delta_h 16 kJ - -gamma 0 0 - # Id: 2009712 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 2.00 25.0 + log_k 0.5565 + delta_h 16 kJ + -gamma 0 0 + # Id: 2009712 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 2.00 25.0 Fe+3 + Propionate- = Fe(Propionate)+2 - log_k 4.012 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819711 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 20.0 + log_k 4.012 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819711 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 20.0 Cr(OH)2+ + 2 H+ + Propionate- = Cr(Propionate)+2 + 2 H2O - log_k 15.0773 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119711 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.50 25.0 + log_k 15.0773 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119711 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.50 25.0 Cr(OH)2+ + 2 H+ + 2 Propionate- = Cr(Propionate)2+ + 2 H2O - log_k 17.9563 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119712 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.50 25.0 + log_k 17.9563 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119712 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.50 25.0 Cr(OH)2+ + 2 H+ + 3 Propionate- = Cr(Propionate)3 + 2 H2O - log_k 20.8858 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119713 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.50 25.0 + log_k 20.8858 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119713 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.50 25.0 Mg+2 + Propionate- = Mg(Propionate)+ - log_k 0.9689 - delta_h 4.2677 kJ - -gamma 0 0 - # Id: 4609710 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.10 25.0 + log_k 0.9689 + delta_h 4.2677 kJ + -gamma 0 0 + # Id: 4609710 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 Ca+2 + Propionate- = Ca(Propionate)+ - log_k 0.9289 - delta_h 3.3472 kJ - -gamma 0 0 - # Id: 1509710 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.10 25.0 + log_k 0.9289 + delta_h 3.3472 kJ + -gamma 0 0 + # Id: 1509710 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 Sr+2 + Propionate- = Sr(Propionate)+ - log_k 0.8589 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009711 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 0.8589 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009711 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Ba+2 + Propionate- = Ba(Propionate)+ - log_k 0.7689 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009711 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.10 25.0 + log_k 0.7689 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009711 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 Ba+2 + 2 Propionate- = Ba(Propionate)2 - log_k 0.9834 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009712 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.10 25.0 + log_k 0.9834 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009712 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 H+ + Butyrate- = H(Butyrate) - log_k 4.819 - delta_h 2.8 kJ - -gamma 0 0 - # Id: 3309721 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 4.819 + delta_h 2.8 kJ + -gamma 0 0 + # Id: 3309721 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Pb+2 + Butyrate- = Pb(Butyrate)+ - log_k 2.101 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009721 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 2.00 25.0 + log_k 2.101 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009721 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 2.00 25.0 Zn+2 + Butyrate- = Zn(Butyrate)+ - log_k 1.4289 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509721 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 1.4289 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509721 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Hg(OH)2 + 2 H+ + Butyrate- = Hg(Butyrate)+ + 2 H2O - log_k 10.3529 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619721 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 10.3529 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619721 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Cu+2 + Butyrate- = Cu(Butyrate)+ - log_k 2.14 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319721 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 + log_k 2.14 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319721 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 Ni+2 + Butyrate- = Ni(Butyrate)+ - log_k 0.691 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409721 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 2.00 25.0 + log_k 0.691 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409721 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 2.00 25.0 Co+2 + Butyrate- = Co(Butyrate)+ - log_k 0.591 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009721 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 2.00 25.0 + log_k 0.591 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009721 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 2.00 25.0 Co+2 + 2 Butyrate- = Co(Butyrate)2 - log_k 0.7765 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009722 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 2.00 25.0 + log_k 0.7765 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009722 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 2.00 25.0 Mg+2 + Butyrate- = Mg(Butyrate)+ - log_k 0.9589 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609720 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.10 25.0 + log_k 0.9589 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609720 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 Ca+2 + Butyrate- = Ca(Butyrate)+ - log_k 0.9389 - delta_h 3.3472 kJ - -gamma 0 0 - # Id: 1509720 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.10 25.0 + log_k 0.9389 + delta_h 3.3472 kJ + -gamma 0 0 + # Id: 1509720 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 Sr+2 + Butyrate- = Sr(Butyrate)+ - log_k 0.7889 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009721 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 0.7889 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009721 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Ba+2 + Butyrate- = Ba(Butyrate)+ - log_k 0.7389 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009721 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.10 25.0 + log_k 0.7389 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009721 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 Ba+2 + 2 Butyrate- = Ba(Butyrate)2 - log_k 0.88 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009722 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 0.88 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009722 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: H+ + Isobutyrate- = H(Isobutyrate) - log_k 4.849 - delta_h 3.2217 kJ - -gamma 0 0 - # Id: 3309731 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.849 + delta_h 3.2217 kJ + -gamma 0 0 + # Id: 3309731 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Isobutyrate- = Zn(Isobutyrate)+ - log_k 1.44 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509731 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.44 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509731 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Isobutyrate- = Cu(Isobutyrate)+ - log_k 2.17 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319731 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.17 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319731 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + 2 Isobutyrate- = Cu(Isobutyrate)2 - log_k 3.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319732 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319732 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Isobutyrate- = Fe(Isobutyrate)+2 - log_k 4.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819731 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819731 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Isobutyrate- = Ca(Isobutyrate)+ - log_k 0.51 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509731 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 0.51 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509731 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: H+ + Two_picoline = H(Two_picoline)+ - log_k 5.95 - delta_h -25.5224 kJ - -gamma 0 0 - # Id: 3309801 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.95 + delta_h -25.5224 kJ + -gamma 0 0 + # Id: 3309801 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Two_picoline = Cu(Two_picoline)+2 - log_k 1.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319801 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319801 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + 2 Two_picoline = Cu(Two_picoline)2+2 - log_k 2.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319802 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319802 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+ + Two_picoline = Cu(Two_picoline)+ - log_k 5.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309801 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309801 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+ + 2 Two_picoline = Cu(Two_picoline)2+ - log_k 7.65 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309802 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.65 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309802 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+ + 3 Two_picoline = Cu(Two_picoline)3+ - log_k 8.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309803 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309803 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Two_picoline = Ag(Two_picoline)+ - log_k 2.32 - delta_h -24.2672 kJ - -gamma 0 0 - # Id: 209801 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.32 + delta_h -24.2672 kJ + -gamma 0 0 + # Id: 209801 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + 2 Two_picoline = Ag(Two_picoline)2+ - log_k 4.68 - delta_h -42.6768 kJ - -gamma 0 0 - # Id: 209802 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.68 + delta_h -42.6768 kJ + -gamma 0 0 + # Id: 209802 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Two_picoline = Ni(Two_picoline)+2 - log_k 0.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409801 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 0.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409801 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Three_picoline = H(Three_picoline)+ - log_k 5.7 - delta_h -23.8488 kJ - -gamma 0 0 - # Id: 3309811 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.7 + delta_h -23.8488 kJ + -gamma 0 0 + # Id: 3309811 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Three_picoline = Zn(Three_picoline)+2 - log_k 1 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509811 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509811 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + 2 Three_picoline = Zn(Three_picoline)2+2 - log_k 2.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509812 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509812 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + 3 Three_picoline = Zn(Three_picoline)3+2 - log_k 2.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509813 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509813 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + 4 Three_picoline = Zn(Three_picoline)4+2 - log_k 3.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509814 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509814 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Three_picoline = Cd(Three_picoline)+2 - log_k 1.42 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609811 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 1.42 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609811 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + 2 Three_picoline = Cd(Three_picoline)2+2 - log_k 2.27 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609812 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 2.27 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609812 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + 3 Three_picoline = Cd(Three_picoline)3+2 - log_k 3.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609813 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609813 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + 4 Three_picoline = Cd(Three_picoline)4+2 - log_k 4 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609814 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609814 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+ + Three_picoline = Cu(Three_picoline)+ - log_k 5.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309811 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309811 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+ + 2 Three_picoline = Cu(Three_picoline)2+ - log_k 7.78 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309812 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.78 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309812 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+ + 3 Three_picoline = Cu(Three_picoline)3+ - log_k 8.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309813 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309813 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+ + 4 Three_picoline = Cu(Three_picoline)4+ - log_k 9 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309814 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 9 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309814 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Three_picoline = Cu(Three_picoline)+2 - log_k 2.77 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319811 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.77 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319811 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + 2 Three_picoline = Cu(Three_picoline)2+2 - log_k 4.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319812 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319812 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + 3 Three_picoline = Cu(Three_picoline)3+2 - log_k 6.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319813 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319813 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + 4 Three_picoline = Cu(Three_picoline)4+2 - log_k 7.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319814 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319814 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Three_picoline = Ag(Three_picoline)+ - log_k 2.2 - delta_h -21.7568 kJ - -gamma 0 0 - # Id: 209811 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.2 + delta_h -21.7568 kJ + -gamma 0 0 + # Id: 209811 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + 2 Three_picoline = Ag(Three_picoline)2+ - log_k 4.46 - delta_h -49.7896 kJ - -gamma 0 0 - # Id: 209812 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.46 + delta_h -49.7896 kJ + -gamma 0 0 + # Id: 209812 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Three_picoline = Ni(Three_picoline)+2 - log_k 1.87 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409811 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.87 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409811 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + 2 Three_picoline = Ni(Three_picoline)2+2 - log_k 3.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409812 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409812 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + 3 Three_picoline = Ni(Three_picoline)3+2 - log_k 4.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409813 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409813 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + 4 Three_picoline = Ni(Three_picoline)4+2 - log_k 4.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409814 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409814 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Three_picoline = Co(Three_picoline)+2 - log_k 1.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009811 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009811 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 Co+2 + 2 Three_picoline = Co(Three_picoline)2+2 - log_k 2.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009812 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 + log_k 2.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009812 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 Co+2 + 3 Three_picoline = Co(Three_picoline)3+2 - log_k 2.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009813 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 + log_k 2.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009813 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 H+ + Four_picoline = H(Four_picoline)+ - log_k 6.03 - delta_h -25.3132 kJ - -gamma 0 0 - # Id: 3309821 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.03 + delta_h -25.3132 kJ + -gamma 0 0 + # Id: 3309821 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Four_picoline = Zn(Four_picoline)+2 - log_k 1.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509821 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509821 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + 2 Four_picoline = Zn(Four_picoline)2+2 - log_k 2.11 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509822 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.11 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509822 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + 3 Four_picoline = Zn(Four_picoline)3+2 - log_k 2.85 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509823 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.85 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509823 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Four_picoline = Cd(Four_picoline)+2 - log_k 1.59 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609821 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 1.59 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609821 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + 2 Four_picoline = Cd(Four_picoline)2+2 - log_k 2.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609822 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 2.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609822 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + 3 Four_picoline = Cd(Four_picoline)3+2 - log_k 3.18 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609823 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 3.18 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609823 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + 4 Four_picoline = Cd(Four_picoline)4+2 - log_k 4 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609824 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609824 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+ + Four_picoline = Cu(Four_picoline)+ - log_k 5.65 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309821 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.65 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309821 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+ + 2 Four_picoline = Cu(Four_picoline)2+ - log_k 8.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309822 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309822 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+ + 3 Four_picoline = Cu(Four_picoline)3+ - log_k 8.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309823 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309823 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+ + 4 Four_picoline = Cu(Four_picoline)4+ - log_k 9.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309824 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 9.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309824 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Four_picoline = Cu(Four_picoline)+2 - log_k 2.88 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319821 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.88 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319821 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + 2 Four_picoline = Cu(Four_picoline)2+2 - log_k 5.16 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319822 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.16 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319822 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + 3 Four_picoline = Cu(Four_picoline)3+2 - log_k 6.77 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319823 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.77 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319823 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + 4 Four_picoline = Cu(Four_picoline)4+2 - log_k 8.08 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319824 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.08 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319824 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + 5 Four_picoline = Cu(Four_picoline)5+2 - log_k 8.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319825 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319825 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Four_picoline = Ag(Four_picoline)+ - log_k 2.03 - delta_h -25.5224 kJ - -gamma 0 0 - # Id: 209821 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.03 + delta_h -25.5224 kJ + -gamma 0 0 + # Id: 209821 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + 2 Four_picoline = Ag(Four_picoline)2+ - log_k 4.39 - delta_h -53.5552 kJ - -gamma 0 0 - # Id: 209822 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.39 + delta_h -53.5552 kJ + -gamma 0 0 + # Id: 209822 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Four_picoline = Ni(Four_picoline)+2 - log_k 2.11 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409821 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.11 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409821 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + 2 Four_picoline = Ni(Four_picoline)2+2 - log_k 3.59 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409822 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.59 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409822 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + 3 Four_picoline = Ni(Four_picoline)3+2 - log_k 4.34 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409823 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.34 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409823 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + 4 Four_picoline = Ni(Four_picoline)4+2 - log_k 4.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409824 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409824 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Four_picoline = Co(Four_picoline)+2 - log_k 1.56 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009821 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 + log_k 1.56 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009821 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 Co+2 + 2 Four_picoline = Co(Four_picoline)2+2 - log_k 2.51 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009822 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 + log_k 2.51 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009822 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 Co+2 + 3 Four_picoline = Co(Four_picoline)3+2 - log_k 2.94 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009823 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 + log_k 2.94 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009823 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 Co+2 + 4 Four_picoline = Co(Four_picoline)4+2 - log_k 3.17 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009824 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 + log_k 3.17 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009824 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 H+ + Formate- = H(Formate) - log_k 3.745 - delta_h 0.1674 kJ - -gamma 0 0 - # Id: 3309831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.745 + delta_h 0.1674 kJ + -gamma 0 0 + # Id: 3309831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Formate- = Pb(Formate)+ - log_k 2.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009831 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 2.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009831 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Zn+2 + Formate- = Zn(Formate)+ - log_k 1.44 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.44 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Formate- = Cd(Formate)+ - log_k 1.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609831 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 1.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609831 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Hg(OH)2 + Formate- + 2 H+ = Hg(Formate)+ + 2 H2O - log_k 9.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 9.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Formate- = Cu(Formate)+ - log_k 2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Formate- = Ni(Formate)+ - log_k 1.22 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409831 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 1.22 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409831 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Co+2 + Formate- = Co(Formate)+ - log_k 1.209 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009831 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 30.0 + log_k 1.209 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009831 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 30.0 Co+2 + 2 Formate- = Co(Formate)2 - log_k 1.1365 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009832 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 2.00 25.0 + log_k 1.1365 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009832 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 2.00 25.0 Cr+2 + Formate- = Cr(Formate)+ - log_k 1.07 - delta_h 0 kJ - -gamma 0 0 - # Id: 2109831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.07 + delta_h 0 kJ + -gamma 0 0 + # Id: 2109831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mg+2 + Formate- = Mg(Formate)+ - log_k 1.43 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.43 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Formate- = Ca(Formate)+ - log_k 1.43 - delta_h 4.184 kJ - -gamma 0 0 - # Id: 1509831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.43 + delta_h 4.184 kJ + -gamma 0 0 + # Id: 1509831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Sr+2 + Formate- = Sr(Formate)+ - log_k 1.39 - delta_h 4 kJ - -gamma 0 0 - # Id: 8009831 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 1.39 + delta_h 4 kJ + -gamma 0 0 + # Id: 8009831 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ba+2 + Formate- = Ba(Formate)+ - log_k 1.38 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.38 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Isovalerate- = H(Isovalerate) - log_k 4.781 - delta_h 4.5606 kJ - -gamma 0 0 - # Id: 3309841 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.781 + delta_h 4.5606 kJ + -gamma 0 0 + # Id: 3309841 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Isovalerate- = Zn(Isovalerate)+ - log_k 1.39 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509841 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.39 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509841 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Isovalerate- = Cu(Isovalerate)+ - log_k 2.08 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319841 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.08 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319841 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Isovalerate- = Ca(Isovalerate)+ - log_k 0.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509841 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 0.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509841 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: H+ + Valerate- = H(Valerate) - log_k 4.843 - delta_h 2.887 kJ - -gamma 0 0 - # Id: 3309851 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.843 + delta_h 2.887 kJ + -gamma 0 0 + # Id: 3309851 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Valerate- = Cu(Valerate)+ - log_k 2.12 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319851 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.12 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319851 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Valerate- = Ca(Valerate)+ - log_k 0.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509851 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 0.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509851 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ba+2 + Valerate- = Ba(Valerate)+ - log_k -0.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009851 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k -0.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009851 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: H+ + Acetate- = H(Acetate) - log_k 4.757 - delta_h 0.41 kJ - -gamma 0 0 - # Id: 3309921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 4.757 + delta_h 0.41 kJ + -gamma 0 0 + # Id: 3309921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Sn(OH)2 + 2 H+ + Acetate- = Sn(Acetate)+ + 2 H2O - log_k 10.0213 - delta_h 0 kJ - -gamma 0 0 - # Id: 7909921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 3.00 25.0 + log_k 10.0213 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 3.00 25.0 Sn(OH)2 + 2 H+ + 2 Acetate- = Sn(Acetate)2 + 2 H2O - log_k 12.32 - delta_h 0 kJ - -gamma 0 0 - # Id: 7909922 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 3.00 25.0 + log_k 12.32 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909922 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 3.00 25.0 Sn(OH)2 + 2 H+ + 3 Acetate- = Sn(Acetate)3- + 2 H2O - log_k 13.55 - delta_h 0 kJ - -gamma 0 0 - # Id: 7909923 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 3.00 25.0 + log_k 13.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909923 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 3.00 25.0 Pb+2 + Acetate- = Pb(Acetate)+ - log_k 2.68 - delta_h -0.4 kJ - -gamma 0 0 - # Id: 6009921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 2.68 + delta_h -0.4 kJ + -gamma 0 0 + # Id: 6009921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Pb+2 + 2 Acetate- = Pb(Acetate)2 - log_k 4.08 - delta_h -0.8 kJ - -gamma 0 0 - # Id: 6009922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 4.08 + delta_h -0.8 kJ + -gamma 0 0 + # Id: 6009922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Tl+ + Acetate- = Tl(Acetate) - log_k -0.11 - delta_h 0 kJ - -gamma 0 0 - # Id: 8709921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 + log_k -0.11 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 Zn+2 + Acetate- = Zn(Acetate)+ - log_k 1.58 - delta_h 8.3 kJ - -gamma 0 0 - # Id: 9509921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 1.58 + delta_h 8.3 kJ + -gamma 0 0 + # Id: 9509921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Zn+2 + 2 Acetate- = Zn(Acetate)2 - log_k 2.6434 - delta_h 22 kJ - -gamma 0 0 - # Id: 9509922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 2.6434 + delta_h 22 kJ + -gamma 0 0 + # Id: 9509922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Cd+2 + Acetate- = Cd(Acetate)+ - log_k 1.93 - delta_h 9.6 kJ - -gamma 0 0 - # Id: 1609921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 1.93 + delta_h 9.6 kJ + -gamma 0 0 + # Id: 1609921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Cd+2 + 2 Acetate- = Cd(Acetate)2 - log_k 2.86 - delta_h 15 kJ - -gamma 0 0 - # Id: 1609922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 2.86 + delta_h 15 kJ + -gamma 0 0 + # Id: 1609922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Hg(OH)2 + 2 H+ + Acetate- = Hg(Acetate)+ + 2 H2O - log_k 10.494 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619920 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 + log_k 10.494 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619920 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 Hg(OH)2 + 2 H+ + 2 Acetate- = Hg(Acetate)2 + 2 H2O - log_k 13.83 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619921 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 3.00 25.0 + log_k 13.83 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619921 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 3.00 25.0 Cu+2 + Acetate- = Cu(Acetate)+ - log_k 2.21 - delta_h 7.1 kJ - -gamma 0 0 - # Id: 2319921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 2.21 + delta_h 7.1 kJ + -gamma 0 0 + # Id: 2319921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Cu+2 + 2 Acetate- = Cu(Acetate)2 - log_k 3.4 - delta_h 12 kJ - -gamma 0 0 - # Id: 2319922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 3.4 + delta_h 12 kJ + -gamma 0 0 + # Id: 2319922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Cu+2 + 3 Acetate- = Cu(Acetate)3- - log_k 3.9434 - delta_h 6.2 kJ - -gamma 0 0 - # Id: 2319923 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 3.9434 + delta_h 6.2 kJ + -gamma 0 0 + # Id: 2319923 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Ag+ + Acetate- = Ag(Acetate) - log_k 0.73 - delta_h 3 kJ - -gamma 0 0 - # Id: 209921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 0.73 + delta_h 3 kJ + -gamma 0 0 + # Id: 209921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ag+ + 2 Acetate- = Ag(Acetate)2- - log_k 0.64 - delta_h 3 kJ - -gamma 0 0 - # Id: 209922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 0.64 + delta_h 3 kJ + -gamma 0 0 + # Id: 209922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ni+2 + Acetate- = Ni(Acetate)+ - log_k 1.37 - delta_h 8.7 kJ - -gamma 0 0 - # Id: 5409921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 1.37 + delta_h 8.7 kJ + -gamma 0 0 + # Id: 5409921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ni+2 + 2 Acetate- = Ni(Acetate)2 - log_k 2.1 - delta_h 10 kJ - -gamma 0 0 - # Id: 5409922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 2.1 + delta_h 10 kJ + -gamma 0 0 + # Id: 5409922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Co+2 + Acetate- = Co(Acetate)+ - log_k 1.38 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 + log_k 1.38 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 Co+2 + 2 Acetate- = Co(Acetate)2 - log_k 0.7565 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009922 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 2.00 25.0 + log_k 0.7565 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009922 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 2.00 25.0 Fe+2 + Acetate- = Fe(Acetate)+ - log_k 1.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809920 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809920 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 Fe+3 + Acetate- = Fe(Acetate)+2 - log_k 4.0234 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819920 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 20.0 + log_k 4.0234 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819920 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 Fe+3 + 2 Acetate- = Fe(Acetate)2+ - log_k 7.5723 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 20.0 + log_k 7.5723 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 Fe+3 + 3 Acetate- = Fe(Acetate)3 - log_k 9.5867 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819922 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 20.0 + log_k 9.5867 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819922 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 Mn+2 + Acetate- = Mn(Acetate)+ - log_k 1.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709920 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709920 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 Cr+2 + Acetate- = Cr(Acetate)+ - log_k 1.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 2109921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 + log_k 1.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 2109921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 Cr+2 + 2 Acetate- = Cr(Acetate)2 - log_k 2.92 - delta_h 0 kJ - -gamma 0 0 - # Id: 2109922 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 + log_k 2.92 + delta_h 0 kJ + -gamma 0 0 + # Id: 2109922 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 Cr(OH)2+ + 2 H+ + Acetate- = Cr(Acetate)+2 + 2 H2O - log_k 15.0073 - delta_h -125.62 kJ - -gamma 0 0 - # Id: 2119921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 + log_k 15.0073 + delta_h -125.62 kJ + -gamma 0 0 + # Id: 2119921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 Cr(OH)2+ + 2 H+ + 2 Acetate- = Cr(Acetate)2+ + 2 H2O - log_k 17.9963 - delta_h -117.62 kJ - -gamma 0 0 - # Id: 2119922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 + log_k 17.9963 + delta_h -117.62 kJ + -gamma 0 0 + # Id: 2119922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 Cr(OH)2+ + 2 H+ + 3 Acetate- = Cr(Acetate)3 + 2 H2O - log_k 20.7858 - delta_h -96.62 kJ - -gamma 0 0 - # Id: 2119923 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 + log_k 20.7858 + delta_h -96.62 kJ + -gamma 0 0 + # Id: 2119923 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 Be+2 + Acetate- = Be(Acetate)+ - log_k 2.0489 - delta_h 0 kJ - -gamma 0 0 - # Id: 1109921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 2.0489 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Be+2 + 2 Acetate- = Be(Acetate)2 - log_k 3.0034 - delta_h 0 kJ - -gamma 0 0 - # Id: 1109922 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 3.0034 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109922 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Mg+2 + Acetate- = Mg(Acetate)+ - log_k 1.27 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609920 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 + log_k 1.27 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609920 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 Ca+2 + Acetate- = Ca(Acetate)+ - log_k 1.18 - delta_h 4 kJ - -gamma 0 0 - # Id: 1509920 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 1.18 + delta_h 4 kJ + -gamma 0 0 + # Id: 1509920 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Sr+2 + Acetate- = Sr(Acetate)+ - log_k 1.14 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 + log_k 1.14 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 Ba+2 + Acetate- = Ba(Acetate)+ - log_k 1.07 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 + log_k 1.07 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 Na+ + Acetate- = Na(Acetate) - log_k -0.18 - delta_h 12 kJ - -gamma 0 0 - # Id: 5009920 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -0.18 + delta_h 12 kJ + -gamma 0 0 + # Id: 5009920 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 K+ + Acetate- = K(Acetate) - log_k -0.1955 - delta_h 4.184 kJ - -gamma 0 0 - # Id: 4109921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k -0.1955 + delta_h 4.184 kJ + -gamma 0 0 + # Id: 4109921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 H+ + Tartarate-2 = H(Tartarate)- - log_k 4.366 - delta_h -0.7531 kJ - -gamma 0 0 - # Id: 3309931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.366 + delta_h -0.7531 kJ + -gamma 0 0 + # Id: 3309931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 2 H+ + Tartarate-2 = H2(Tartarate) - log_k 7.402 - delta_h -3.6819 kJ - -gamma 0 0 - # Id: 3309932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.402 + delta_h -3.6819 kJ + -gamma 0 0 + # Id: 3309932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Sn(OH)2 + 2 H+ + Tartarate-2 = Sn(Tartarate) + 2 H2O - log_k 13.1518 - delta_h 0 kJ - -gamma 0 0 - # Id: 7909931 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 20.0 + log_k 13.1518 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909931 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 Pb+2 + Tartarate-2 = Pb(Tartarate) - log_k 3.98 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.98 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + 2 Tartarate-2 = Al(Tartarate)2- - log_k 9.37 - delta_h 0 kJ - -gamma 0 0 - # Id: 309931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 9.37 + delta_h 0 kJ + -gamma 0 0 + # Id: 309931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Tl+ + Tartarate-2 = Tl(Tartarate)- - log_k 1.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 8709931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Tl+ + Tartarate-2 + H+ = TlH(Tartarate) - log_k 4.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 8709932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Tartarate-2 = Zn(Tartarate) - log_k 3.43 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.43 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + 2 Tartarate-2 = Zn(Tartarate)2-2 - log_k 5.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Tartarate-2 + H+ = ZnH(Tartarate)+ - log_k 5.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509933 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509933 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Tartarate-2 = Cd(Tartarate) - log_k 2.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + 2 Tartarate-2 = Cd(Tartarate)2-2 - log_k 4.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + Tartarate-2 + 2 H+ = Hg(Tartarate) + 2 H2O - log_k 14 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 14 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Tartarate-2 = Cu(Tartarate) - log_k 3.97 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.97 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Tartarate-2 + H+ = CuH(Tartarate)+ - log_k 6.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Tartarate-2 = Ni(Tartarate) - log_k 3.46 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.46 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Tartarate-2 + H+ = NiH(Tartarate)+ - log_k 5.89 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.89 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Tartarate-2 = Co(Tartarate) - log_k 3.05 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009931 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 + log_k 3.05 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009931 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 Co+2 + 2 Tartarate-2 = Co(Tartarate)2-2 - log_k 4 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009932 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 + log_k 4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009932 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 Co+2 + H+ + Tartarate-2 = CoH(Tartarate)+ - log_k 5.754 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009933 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 20.0 + log_k 5.754 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009933 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 20.0 Fe+2 + Tartarate-2 = Fe(Tartarate) - log_k 3.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Tartarate-2 = Fe(Tartarate)+ - log_k 7.78 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.78 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + Tartarate-2 = Mn(Tartarate) - log_k 3.38 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.38 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + Tartarate-2 + H+ = MnH(Tartarate)+ - log_k 6 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mg+2 + Tartarate-2 = Mg(Tartarate) - log_k 2.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mg+2 + Tartarate-2 + H+ = MgH(Tartarate)+ - log_k 5.75 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.75 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Be+2 + Tartarate-2 = Be(Tartarate) - log_k 2.768 - delta_h 0 kJ - -gamma 0 0 - # Id: 1109931 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 + log_k 2.768 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109931 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 Be+2 + 2 Tartarate-2 = Be(Tartarate)2-2 - log_k 4.008 - delta_h 0 kJ - -gamma 0 0 - # Id: 1109932 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 + log_k 4.008 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109932 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 Ca+2 + Tartarate-2 = Ca(Tartarate) - log_k 2.8 - delta_h -8.368 kJ - -gamma 0 0 - # Id: 1509931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.8 + delta_h -8.368 kJ + -gamma 0 0 + # Id: 1509931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Tartarate-2 + H+ = CaH(Tartarate)+ - log_k 5.86 - delta_h -9.1211 kJ - -gamma 0 0 - # Id: 1509932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.86 + delta_h -9.1211 kJ + -gamma 0 0 + # Id: 1509932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Sr+2 + Tartarate-2 = Sr(Tartarate) - log_k 2.55 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009931 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 20.0 + log_k 2.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009931 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 20.0 Sr+2 + H+ + Tartarate-2 = SrH(Tartarate)+ - log_k 5.8949 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009932 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 5.8949 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009932 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Ba+2 + Tartarate-2 = Ba(Tartarate) - log_k 2.54 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.54 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ba+2 + Tartarate-2 + H+ = BaH(Tartarate)+ - log_k 5.77 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.77 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Na+ + Tartarate-2 = Na(Tartarate)- - log_k 0.9 - delta_h -0.8368 kJ - -gamma 0 0 - # Id: 5009931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 0.9 + delta_h -0.8368 kJ + -gamma 0 0 + # Id: 5009931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Na+ + Tartarate-2 + H+ = NaH(Tartarate) - log_k 4.58 - delta_h -2.8451 kJ - -gamma 0 0 - # Id: 5009932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.58 + delta_h -2.8451 kJ + -gamma 0 0 + # Id: 5009932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: K+ + Tartarate-2 = K(Tartarate)- - log_k 0.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 4109931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 0.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 4109931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Glycine- = H(Glycine) - log_k 9.778 - delta_h -44.3504 kJ - -gamma 0 0 - # Id: 3309941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 9.778 + delta_h -44.3504 kJ + -gamma 0 0 + # Id: 3309941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 2 H+ + Glycine- = H2(Glycine)+ - log_k 12.128 - delta_h -48.4507 kJ - -gamma 0 0 - # Id: 3309942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 12.128 + delta_h -48.4507 kJ + -gamma 0 0 + # Id: 3309942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Glycine- = Pb(Glycine)+ - log_k 5.47 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.47 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + 2 Glycine- = Pb(Glycine)2 - log_k 8.86 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009942 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 8.86 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009942 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Tl+ + Glycine- = Tl(Glycine) - log_k 1.72 - delta_h 0 kJ - -gamma 0 0 - # Id: 8709941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.72 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Glycine- = Zn(Glycine)+ - log_k 5.38 - delta_h -11.7152 kJ - -gamma 0 0 - # Id: 9509941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.38 + delta_h -11.7152 kJ + -gamma 0 0 + # Id: 9509941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + 2 Glycine- = Zn(Glycine)2 - log_k 9.81 - delta_h -24.2672 kJ - -gamma 0 0 - # Id: 9509942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 9.81 + delta_h -24.2672 kJ + -gamma 0 0 + # Id: 9509942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + 3 Glycine- = Zn(Glycine)3- - log_k 12.3 - delta_h -39.748 kJ - -gamma 0 0 - # Id: 9509943 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 12.3 + delta_h -39.748 kJ + -gamma 0 0 + # Id: 9509943 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Glycine- = Cd(Glycine)+ - log_k 4.69 - delta_h -8.7864 kJ - -gamma 0 0 - # Id: 1609941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.69 + delta_h -8.7864 kJ + -gamma 0 0 + # Id: 1609941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + 2 Glycine- = Cd(Glycine)2 - log_k 8.4 - delta_h -22.5936 kJ - -gamma 0 0 - # Id: 1609942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.4 + delta_h -22.5936 kJ + -gamma 0 0 + # Id: 1609942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + 3 Glycine- = Cd(Glycine)3- - log_k 10.7 - delta_h -35.9824 kJ - -gamma 0 0 - # Id: 1609943 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.7 + delta_h -35.9824 kJ + -gamma 0 0 + # Id: 1609943 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + Glycine- + 2 H+ = Hg(Glycine)+ + 2 H2O - log_k 17 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619941 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 17 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619941 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Hg(OH)2 + 2 Glycine- + 2 H+ = Hg(Glycine)2 + 2 H2O - log_k 25.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619942 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 25.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619942 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cu+ + 2 Glycine- = Cu(Glycine)2- - log_k 10.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Glycine- = Cu(Glycine)+ - log_k 8.57 - delta_h -25.104 kJ - -gamma 0 0 - # Id: 2319941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.57 + delta_h -25.104 kJ + -gamma 0 0 + # Id: 2319941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + 2 Glycine- = Cu(Glycine)2 - log_k 15.7 - delta_h -54.8104 kJ - -gamma 0 0 - # Id: 2319942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 15.7 + delta_h -54.8104 kJ + -gamma 0 0 + # Id: 2319942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Glycine- = Ag(Glycine) - log_k 3.51 - delta_h -19.2464 kJ - -gamma 0 0 - # Id: 209941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.51 + delta_h -19.2464 kJ + -gamma 0 0 + # Id: 209941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + 2 Glycine- = Ag(Glycine)2- - log_k 6.89 - delta_h -48.116 kJ - -gamma 0 0 - # Id: 209942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.89 + delta_h -48.116 kJ + -gamma 0 0 + # Id: 209942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Glycine- = Ni(Glycine)+ - log_k 6.15 - delta_h -18.828 kJ - -gamma 0 0 - # Id: 5409941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.15 + delta_h -18.828 kJ + -gamma 0 0 + # Id: 5409941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + 2 Glycine- = Ni(Glycine)2 - log_k 11.12 - delta_h -38.0744 kJ - -gamma 0 0 - # Id: 5409942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 11.12 + delta_h -38.0744 kJ + -gamma 0 0 + # Id: 5409942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + 3 Glycine- = Ni(Glycine)3- - log_k 14.63 - delta_h -62.3416 kJ - -gamma 0 0 - # Id: 5409943 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 14.63 + delta_h -62.3416 kJ + -gamma 0 0 + # Id: 5409943 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Co+2 + Glycine- = Co(Glycine)+ - log_k 5.07 - delta_h -12 kJ - -gamma 0 0 - # Id: 2009941 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 5.07 + delta_h -12 kJ + -gamma 0 0 + # Id: 2009941 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Co+2 + 2 Glycine- = Co(Glycine)2 - log_k 9.07 - delta_h -26 kJ - -gamma 0 0 - # Id: 2009942 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 9.07 + delta_h -26 kJ + -gamma 0 0 + # Id: 2009942 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Co+2 + 3 Glycine- = Co(Glycine)3- - log_k 11.6 - delta_h -41 kJ - -gamma 0 0 - # Id: 2009943 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 11.6 + delta_h -41 kJ + -gamma 0 0 + # Id: 2009943 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Co+2 + Glycine- + H2O = CoOH(Glycine) + H+ - log_k -5.02 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009944 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k -5.02 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009944 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Fe+2 + Glycine- = Fe(Glycine)+ - log_k 4.31 - delta_h -15.0624 kJ - -gamma 0 0 - # Id: 2809941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.31 + delta_h -15.0624 kJ + -gamma 0 0 + # Id: 2809941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+2 + 2 Glycine- = Fe(Glycine)2 - log_k 8.29 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.29 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Glycine- = Fe(Glycine)+2 - log_k 9.38 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 9.38 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Glycine- + H+ = FeH(Glycine)+3 - log_k 11.55 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 11.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + Glycine- = Mn(Glycine)+ - log_k 3.19 - delta_h -1.2552 kJ - -gamma 0 0 - # Id: 4709941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.19 + delta_h -1.2552 kJ + -gamma 0 0 + # Id: 4709941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + 2 Glycine- = Mn(Glycine)2 - log_k 5.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cr(OH)2+ + Glycine- + 2 H+ = Cr(Glycine)+2 + 2 H2O - log_k 18.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119941 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 18.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119941 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cr(OH)2+ + 2 Glycine- + 2 H+ = Cr(Glycine)2+ + 2 H2O - log_k 25.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119942 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 25.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119942 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cr(OH)2+ + 3 Glycine- + 2 H+ = Cr(Glycine)3 + 2 H2O - log_k 31.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119943 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 31.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119943 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Mg+2 + Glycine- = Mg(Glycine)+ - log_k 2.08 - delta_h 4.184 kJ - -gamma 0 0 - # Id: 4609941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.08 + delta_h 4.184 kJ + -gamma 0 0 + # Id: 4609941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Glycine- = Ca(Glycine)+ - log_k 1.39 - delta_h -4.184 kJ - -gamma 0 0 - # Id: 1509941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.39 + delta_h -4.184 kJ + -gamma 0 0 + # Id: 1509941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Glycine- + H+ = CaH(Glycine)+2 - log_k 10.1 - delta_h -35.9824 kJ - -gamma 0 0 - # Id: 1509942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.1 + delta_h -35.9824 kJ + -gamma 0 0 + # Id: 1509942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Sr+2 + Glycine- = Sr(Glycine)+ - log_k 0.91 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009941 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 + log_k 0.91 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009941 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 Ba+2 + Glycine- = Ba(Glycine)+ - log_k 0.77 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 0.77 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Salicylate-2 = H(Salicylate)- - log_k 13.7 - delta_h -35.7732 kJ - -gamma 0 0 - # Id: 3309951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 13.7 + delta_h -35.7732 kJ + -gamma 0 0 + # Id: 3309951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 2 H+ + Salicylate-2 = H2(Salicylate) - log_k 16.8 - delta_h -38.7857 kJ - -gamma 0 0 - # Id: 3309952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 16.8 + delta_h -38.7857 kJ + -gamma 0 0 + # Id: 3309952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Salicylate-2 = Zn(Salicylate) - log_k 7.71 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509951 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 7.71 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509951 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Zn+2 + Salicylate-2 + H+ = ZnH(Salicylate)+ - log_k 15.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 15.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Salicylate-2 = Cd(Salicylate) - log_k 6.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Salicylate-2 + H+ = CdH(Salicylate)+ - log_k 16 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 16 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Salicylate-2 = Cu(Salicylate) - log_k 11.3 - delta_h -17.9912 kJ - -gamma 0 0 - # Id: 2319951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 11.3 + delta_h -17.9912 kJ + -gamma 0 0 + # Id: 2319951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + 2 Salicylate-2 = Cu(Salicylate)2-2 - log_k 19.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 19.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Salicylate-2 + H+ = CuH(Salicylate)+ - log_k 14.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319953 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 14.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319953 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Salicylate-2 = Ni(Salicylate) - log_k 8.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + 2 Salicylate-2 = Ni(Salicylate)2-2 - log_k 12.64 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409952 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 12.64 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409952 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Co+2 + Salicylate-2 = Co(Salicylate) - log_k 7.4289 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009951 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 20.0 + log_k 7.4289 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009951 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 Co+2 + 2 Salicylate-2 = Co(Salicylate)2-2 - log_k 11.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009952 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 20.0 + log_k 11.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009952 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 Fe+2 + Salicylate-2 = Fe(Salicylate) - log_k 7.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+2 + 2 Salicylate-2 = Fe(Salicylate)2-2 - log_k 11.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 11.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Salicylate-2 = Fe(Salicylate)+ - log_k 17.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 17.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + 2 Salicylate-2 = Fe(Salicylate)2- - log_k 29.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 29.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + Salicylate-2 = Mn(Salicylate) - log_k 6.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + 2 Salicylate-2 = Mn(Salicylate)2-2 - log_k 10.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Be+2 + Salicylate-2 = Be(Salicylate) - log_k 13.3889 - delta_h -31.7732 kJ - -gamma 0 0 - # Id: 1109951 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 13.3889 + delta_h -31.7732 kJ + -gamma 0 0 + # Id: 1109951 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Be+2 + 2 Salicylate-2 = Be(Salicylate)2-2 - log_k 23.25 - delta_h 0 kJ - -gamma 0 0 - # Id: 1109952 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 23.25 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109952 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Mg+2 + Salicylate-2 = Mg(Salicylate) - log_k 5.76 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.76 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mg+2 + Salicylate-2 + H+ = MgH(Salicylate)+ - log_k 15.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609952 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 15.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609952 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ca+2 + Salicylate-2 = Ca(Salicylate) - log_k 4.05 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.05 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Salicylate-2 + H+ = CaH(Salicylate)+ - log_k 14.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 14.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ba+2 + Salicylate-2 + H+ = BaH(Salicylate)+ - log_k 13.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009951 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 13.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009951 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: H+ + Glutamate-2 = H(Glutamate)- - log_k 9.96 - delta_h -41.0032 kJ - -gamma 0 0 - # Id: 3309961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 9.96 + delta_h -41.0032 kJ + -gamma 0 0 + # Id: 3309961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 2 H+ + Glutamate-2 = H2(Glutamate) - log_k 14.26 - delta_h -43.5136 kJ - -gamma 0 0 - # Id: 3309962 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 14.26 + delta_h -43.5136 kJ + -gamma 0 0 + # Id: 3309962 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 3 H+ + Glutamate-2 = H3(Glutamate)+ - log_k 16.42 - delta_h -46.8608 kJ - -gamma 0 0 - # Id: 3309963 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 16.42 + delta_h -46.8608 kJ + -gamma 0 0 + # Id: 3309963 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Glutamate-2 = Pb(Glutamate) - log_k 6.43 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009961 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 6.43 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009961 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Pb+2 + 2 Glutamate-2 = Pb(Glutamate)2-2 - log_k 8.61 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009962 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 8.61 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009962 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Pb+2 + Glutamate-2 + H+ = PbH(Glutamate)+ - log_k 14.08 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009963 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 14.08 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009963 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Al+3 + Glutamate-2 + H+ = AlH(Glutamate)+2 - log_k 13.07 - delta_h 0 kJ - -gamma 0 0 - # Id: 309961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 13.07 + delta_h 0 kJ + -gamma 0 0 + # Id: 309961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Glutamate-2 = Zn(Glutamate) - log_k 6.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509961 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 6.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509961 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Zn+2 + 2 Glutamate-2 = Zn(Glutamate)2-2 - log_k 9.13 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509962 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 9.13 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509962 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Zn+2 + 3 Glutamate-2 = Zn(Glutamate)3-4 - log_k 9.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509963 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 9.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509963 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + Glutamate-2 = Cd(Glutamate) - log_k 4.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + 2 Glutamate-2 = Cd(Glutamate)2-2 - log_k 7.59 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609962 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.59 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609962 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + Glutamate-2 + 2 H+ = Hg(Glutamate) + 2 H2O - log_k 19.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619961 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 19.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619961 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Hg(OH)2 + 2 Glutamate-2 + 2 H+ = Hg(Glutamate)2-2 + 2 H2O - log_k 26.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619962 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 26.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619962 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cu+2 + Glutamate-2 = Cu(Glutamate) - log_k 9.17 - delta_h -20.92 kJ - -gamma 0 0 - # Id: 2319961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 9.17 + delta_h -20.92 kJ + -gamma 0 0 + # Id: 2319961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + 2 Glutamate-2 = Cu(Glutamate)2-2 - log_k 15.78 - delta_h -48.116 kJ - -gamma 0 0 - # Id: 2319962 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 15.78 + delta_h -48.116 kJ + -gamma 0 0 + # Id: 2319962 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Glutamate-2 + H+ = CuH(Glutamate)+ - log_k 13.3 - delta_h -28.0328 kJ - -gamma 0 0 - # Id: 2319963 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 13.3 + delta_h -28.0328 kJ + -gamma 0 0 + # Id: 2319963 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Glutamate-2 = Ag(Glutamate)- - log_k 4.22 - delta_h 0 kJ - -gamma 0 0 - # Id: 209961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.22 + delta_h 0 kJ + -gamma 0 0 + # Id: 209961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + 2 Glutamate-2 = Ag(Glutamate)2-3 - log_k 7.36 - delta_h 0 kJ - -gamma 0 0 - # Id: 209962 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 7.36 + delta_h 0 kJ + -gamma 0 0 + # Id: 209962 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: 2 Ag+ + Glutamate-2 = Ag2(Glutamate) - log_k 3.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 209963 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 209963 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Glutamate-2 = Ni(Glutamate) - log_k 6.47 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.47 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + 2 Glutamate-2 = Ni(Glutamate)2-2 - log_k 10.7 - delta_h -30.9616 kJ - -gamma 0 0 - # Id: 5409962 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.7 + delta_h -30.9616 kJ + -gamma 0 0 + # Id: 5409962 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Glutamate-2 = Co(Glutamate) - log_k 5.4178 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009961 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 5.4178 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009961 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Co+2 + 2 Glutamate-2 = Co(Glutamate)2-2 - log_k 8.7178 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009962 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 8.7178 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009962 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Mn+2 + Glutamate-2 = Mn(Glutamate) - log_k 4.95 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709961 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 4.95 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709961 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Mn+2 + 2 Glutamate-2 = Mn(Glutamate)2-2 - log_k 8.48 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709962 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 8.48 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709962 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cr(OH)2+ + Glutamate-2 + 2 H+ = Cr(Glutamate)+ + 2 H2O - log_k 22.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119961 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 22.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119961 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cr(OH)2+ + 2 Glutamate-2 + 2 H+ = Cr(Glutamate)2- + 2 H2O - log_k 30.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119962 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 30.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119962 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cr(OH)2+ + Glutamate-2 + 3 H+ = CrH(Glutamate)+2 + 2 H2O - log_k 25.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119963 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 25.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119963 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Mg+2 + Glutamate-2 = Mg(Glutamate) - log_k 2.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Glutamate-2 = Ca(Glutamate) - log_k 2.06 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.06 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Glutamate-2 + H+ = CaH(Glutamate)+ - log_k 11.13 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509962 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 11.13 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509962 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Sr+2 + Glutamate-2 = Sr(Glutamate) - log_k 2.2278 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009961 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 2.2278 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009961 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Ba+2 + Glutamate-2 = Ba(Glutamate) - log_k 2.14 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.14 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Phthalate-2 = H(Phthalate)- - log_k 5.408 - delta_h 2.1757 kJ - -gamma 0 0 - # Id: 3309971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.408 + delta_h 2.1757 kJ + -gamma 0 0 + # Id: 3309971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 2 H+ + Phthalate-2 = H2(Phthalate) - log_k 8.358 - delta_h 4.8534 kJ - -gamma 0 0 - # Id: 3309972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.358 + delta_h 4.8534 kJ + -gamma 0 0 + # Id: 3309972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Phthalate-2 = Pb(Phthalate) - log_k 4.26 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009971 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 4.26 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009971 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Pb+2 + 2 Phthalate-2 = Pb(Phthalate)2-2 - log_k 4.83 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.83 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Phthalate-2 + H+ = PbH(Phthalate)+ - log_k 6.98 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009973 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.98 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009973 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + Phthalate-2 = Al(Phthalate)+ - log_k 4.56 - delta_h 0 kJ - -gamma 0 0 - # Id: 309971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.56 + delta_h 0 kJ + -gamma 0 0 + # Id: 309971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + 2 Phthalate-2 = Al(Phthalate)2- - log_k 7.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 309972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 309972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Phthalate-2 = Zn(Phthalate) - log_k 2.91 - delta_h 13.3888 kJ - -gamma 0 0 - # Id: 9509971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.91 + delta_h 13.3888 kJ + -gamma 0 0 + # Id: 9509971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + 2 Phthalate-2 = Zn(Phthalate)2-2 - log_k 4.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Phthalate-2 = Cd(Phthalate) - log_k 3.43 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.43 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Phthalate-2 + H+ = CdH(Phthalate)+ - log_k 6.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609973 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609973 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + 2 Phthalate-2 = Cd(Phthalate)2-2 - log_k 3.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Phthalate-2 = Cu(Phthalate) - log_k 4.02 - delta_h 8.368 kJ - -gamma 0 0 - # Id: 2319971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.02 + delta_h 8.368 kJ + -gamma 0 0 + # Id: 2319971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Phthalate-2 + H+ = CuH(Phthalate)+ - log_k 7.1 - delta_h 3.8493 kJ - -gamma 0 0 - # Id: 2319970 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.1 + delta_h 3.8493 kJ + -gamma 0 0 + # Id: 2319970 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + 2 Phthalate-2 = Cu(Phthalate)2-2 - log_k 5.3 - delta_h 15.8992 kJ - -gamma 0 0 - # Id: 2319972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.3 + delta_h 15.8992 kJ + -gamma 0 0 + # Id: 2319972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Phthalate-2 = Ni(Phthalate) - log_k 2.95 - delta_h 7.5312 kJ - -gamma 0 0 - # Id: 5409971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.95 + delta_h 7.5312 kJ + -gamma 0 0 + # Id: 5409971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Phthalate-2 + H+ = NiH(Phthalate)+ - log_k 6.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Phthalate-2 = Co(Phthalate) - log_k 2.83 - delta_h 7.9 kJ - -gamma 0 0 - # Id: 2009971 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 2.83 + delta_h 7.9 kJ + -gamma 0 0 + # Id: 2009971 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Co+2 + H+ + Phthalate-2 = CoH(Phthalate)+ - log_k 7.227 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009972 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 + log_k 7.227 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009972 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 Mn+2 + Phthalate-2 = Mn(Phthalate) - log_k 2.74 - delta_h 10.0416 kJ - -gamma 0 0 - # Id: 4709971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.74 + delta_h 10.0416 kJ + -gamma 0 0 + # Id: 4709971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cr(OH)2+ + Phthalate-2 + 2 H+ = Cr(Phthalate)+ + 2 H2O - log_k 16.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119971 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 16.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119971 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cr(OH)2+ + 2 Phthalate-2 + 2 H+ = Cr(Phthalate)2- + 2 H2O - log_k 21.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119972 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 21.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119972 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cr(OH)2+ + 3 Phthalate-2 + 2 H+ = Cr(Phthalate)3-3 + 2 H2O - log_k 23.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119973 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 23.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119973 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Be+2 + Phthalate-2 = Be(Phthalate) - log_k 4.8278 - delta_h 0 kJ - -gamma 0 0 - # Id: 1109971 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 4.8278 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109971 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Be+2 + 2 Phthalate-2 = Be(Phthalate)2-2 - log_k 6.5478 - delta_h 0 kJ - -gamma 0 0 - # Id: 1109972 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 6.5478 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109972 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Mg+2 + Phthalate-2 = Mg(Phthalate) - log_k 2.49 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609971 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 2.49 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609971 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ca+2 + Phthalate-2 = Ca(Phthalate) - log_k 2.45 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509970 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.45 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509970 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Phthalate-2 + H+ = CaH(Phthalate)+ - log_k 6.43 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.43 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ba+2 + Phthalate-2 = Ba(Phthalate) - log_k 2.33 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.33 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Na+ + Phthalate-2 = Na(Phthalate)- - log_k 0.8 - delta_h 4.184 kJ - -gamma 0 0 - # Id: 5009970 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 0.8 + delta_h 4.184 kJ + -gamma 0 0 + # Id: 5009970 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: K+ + Phthalate-2 = K(Phthalate)- - log_k 0.7 - delta_h 3.7656 kJ - -gamma 0 0 - # Id: 4109971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 0.7 + delta_h 3.7656 kJ + -gamma 0 0 + # Id: 4109971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: PHASES Sulfur - S + H+ + 2 e- = HS- - log_k -2.1449 - delta_h -16.3 kJ + S + H+ + 2 e- = HS- + log_k -2.1449 + delta_h -16.3 kJ Semetal(hex - Se + H+ + 2 e- = HSe- - log_k -7.7084 - delta_h 15.9 kJ + Se + H+ + 2 e- = HSe- + log_k -7.7084 + delta_h 15.9 kJ Semetal(am) - Se + H+ + 2 e- = HSe- - log_k -7.1099 - delta_h 10.8784 kJ + Se + H+ + 2 e- = HSe- + log_k -7.1099 + delta_h 10.8784 kJ Sbmetal - Sb + 3 H2O = Sb(OH)3 + 3 H+ + 3 e- - log_k -11.6889 - delta_h 83.89 kJ + Sb + 3 H2O = Sb(OH)3 + 3 H+ + 3 e- + log_k -11.6889 + delta_h 83.89 kJ Snmetal(wht) - Sn + 2 H2O = Sn(OH)2 + 2 H+ + 2 e- - log_k -2.3266 - delta_h -0 kJ + Sn + 2 H2O = Sn(OH)2 + 2 H+ + 2 e- + log_k -2.3266 + delta_h -0 kJ Pbmetal - Pb = Pb+2 + 2 e- - log_k 4.2462 - delta_h 0.92 kJ + Pb = Pb+2 + 2 e- + log_k 4.2462 + delta_h 0.92 kJ Tlmetal - Tl = Tl+ + e- - log_k 5.6762 - delta_h 5.36 kJ + Tl = Tl+ + e- + log_k 5.6762 + delta_h 5.36 kJ Znmetal - Zn = Zn+2 + 2 e- - log_k 25.7886 - delta_h -153.39 kJ + Zn = Zn+2 + 2 e- + log_k 25.7886 + delta_h -153.39 kJ Cdmetal(alpha) - Cd = Cd+2 + 2 e- - log_k 13.5147 - delta_h -75.33 kJ + Cd = Cd+2 + 2 e- + log_k 13.5147 + delta_h -75.33 kJ Cdmetal(gamma) - Cd = Cd+2 + 2 e- - log_k 13.618 - delta_h -75.92 kJ + Cd = Cd+2 + 2 e- + log_k 13.618 + delta_h -75.92 kJ Hgmetal(l) - Hg = 0.5 Hg2+2 + e- - log_k -13.4517 - delta_h 83.435 kJ + Hg = 0.5 Hg2+2 + e- + log_k -13.4517 + delta_h 83.435 kJ Cumetal - Cu = Cu+ + e- - log_k -8.756 - delta_h 71.67 kJ + Cu = Cu+ + e- + log_k -8.756 + delta_h 71.67 kJ Agmetal - Ag = Ag+ + e- - log_k -13.5065 - delta_h 105.79 kJ + Ag = Ag+ + e- + log_k -13.5065 + delta_h 105.79 kJ Crmetal - Cr = Cr+2 + 2 e- - log_k 30.4831 - delta_h -172 kJ + Cr = Cr+2 + 2 e- + log_k 30.4831 + delta_h -172 kJ Vmetal - V = V+3 + 3 e- - log_k 44.0253 - delta_h -259 kJ + V = V+3 + 3 e- + log_k 44.0253 + delta_h -259 kJ Stibnite - Sb2S3 + 6 H2O = 2 Sb(OH)3 + 3 H+ + 3 HS- - log_k -50.46 - delta_h 293.78 kJ + Sb2S3 + 6 H2O = 2 Sb(OH)3 + 3 H+ + 3 HS- + log_k -50.46 + delta_h 293.78 kJ Orpiment - As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+ - log_k -61.0663 - delta_h 350.68 kJ + As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+ + log_k -61.0663 + delta_h 350.68 kJ Realgar - AsS + 3 H2O = H3AsO3 + HS- + 2 H+ + e- - log_k -19.747 - delta_h 127.8 kJ + AsS + 3 H2O = H3AsO3 + HS- + 2 H+ + e- + log_k -19.747 + delta_h 127.8 kJ SnS - SnS + 2 H2O = Sn(OH)2 + H+ + HS- - log_k -19.114 - delta_h -0 kJ + SnS + 2 H2O = Sn(OH)2 + H+ + HS- + log_k -19.114 + delta_h -0 kJ SnS2 - SnS2 + 6 H2O = Sn(OH)6-2 + 4 H+ + 2 HS- - log_k -57.4538 - delta_h -0 kJ + SnS2 + 6 H2O = Sn(OH)6-2 + 4 H+ + 2 HS- + log_k -57.4538 + delta_h -0 kJ Galena - PbS + H+ = Pb+2 + HS- - log_k -13.97 - delta_h 80 kJ + PbS + H+ = Pb+2 + HS- + log_k -13.97 + delta_h 80 kJ Tl2S - Tl2S + H+ = 2 Tl+ + HS- - log_k -7.19 - delta_h 91.52 kJ + Tl2S + H+ = 2 Tl+ + HS- + log_k -7.19 + delta_h 91.52 kJ ZnS(am) - ZnS + H+ = Zn+2 + HS- - log_k -9.052 - delta_h 15.3553 kJ + ZnS + H+ = Zn+2 + HS- + log_k -9.052 + delta_h 15.3553 kJ Sphalerite - ZnS + H+ = Zn+2 + HS- - log_k -11.45 - delta_h 30 kJ + ZnS + H+ = Zn+2 + HS- + log_k -11.45 + delta_h 30 kJ Wurtzite - ZnS + H+ = Zn+2 + HS- - log_k -8.95 - delta_h 21.171 kJ + ZnS + H+ = Zn+2 + HS- + log_k -8.95 + delta_h 21.171 kJ Greenockite - CdS + H+ = Cd+2 + HS- - log_k -14.36 - delta_h 55 kJ + CdS + H+ = Cd+2 + HS- + log_k -14.36 + delta_h 55 kJ Hg2S - Hg2S + H+ = Hg2+2 + HS- - log_k -11.6765 - delta_h 69.7473 kJ + Hg2S + H+ = Hg2+2 + HS- + log_k -11.6765 + delta_h 69.7473 kJ Cinnabar - HgS + 2 H2O = Hg(OH)2 + H+ + HS- - log_k -45.694 - delta_h 253.76 kJ + HgS + 2 H2O = Hg(OH)2 + H+ + HS- + log_k -45.694 + delta_h 253.76 kJ Metacinnabar - HgS + 2 H2O = Hg(OH)2 + H+ + HS- - log_k -45.094 - delta_h 253.72 kJ + HgS + 2 H2O = Hg(OH)2 + H+ + HS- + log_k -45.094 + delta_h 253.72 kJ Chalcocite - Cu2S + H+ = 2 Cu+ + HS- - log_k -34.92 - delta_h 168 kJ + Cu2S + H+ = 2 Cu+ + HS- + log_k -34.92 + delta_h 168 kJ Djurleite - Cu0.066Cu1.868S + H+ = 0.066 Cu+2 + 1.868 Cu+ + HS- - log_k -33.92 - delta_h 200.334 kJ + Cu0.066Cu1.868S + H+ = 0.066 Cu+2 + 1.868 Cu+ + HS- + log_k -33.92 + delta_h 200.334 kJ Anilite - Cu0.25Cu1.5S + H+ = 0.25 Cu+2 + 1.5 Cu+ + HS- - log_k -31.878 - delta_h 182.15 kJ + Cu0.25Cu1.5S + H+ = 0.25 Cu+2 + 1.5 Cu+ + HS- + log_k -31.878 + delta_h 182.15 kJ BlaubleiII - Cu0.6Cu0.8S + H+ = 0.6 Cu+2 + 0.8 Cu+ + HS- - log_k -27.279 - delta_h -0 kJ + Cu0.6Cu0.8S + H+ = 0.6 Cu+2 + 0.8 Cu+ + HS- + log_k -27.279 + delta_h -0 kJ BlaubleiI - Cu0.9Cu0.2S + H+ = 0.9 Cu+2 + 0.2 Cu+ + HS- - log_k -24.162 - delta_h -0 kJ + Cu0.9Cu0.2S + H+ = 0.9 Cu+2 + 0.2 Cu+ + HS- + log_k -24.162 + delta_h -0 kJ Covellite - CuS + H+ = Cu+2 + HS- - log_k -22.3 - delta_h 97 kJ + CuS + H+ = Cu+2 + HS- + log_k -22.3 + delta_h 97 kJ Chalcopyrite - CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS- - log_k -35.27 - delta_h 148.448 kJ + CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS- + log_k -35.27 + delta_h 148.448 kJ Acanthite - Ag2S + H+ = 2 Ag+ + HS- - log_k -36.22 - delta_h 227 kJ + Ag2S + H+ = 2 Ag+ + HS- + log_k -36.22 + delta_h 227 kJ NiS(alpha) - NiS + H+ = Ni+2 + HS- - log_k -5.6 - delta_h -0 kJ + NiS + H+ = Ni+2 + HS- + log_k -5.6 + delta_h -0 kJ NiS(beta) - NiS + H+ = Ni+2 + HS- - log_k -11.1 - delta_h -0 kJ + NiS + H+ = Ni+2 + HS- + log_k -11.1 + delta_h -0 kJ NiS(gamma) - NiS + H+ = Ni+2 + HS- - log_k -12.8 - delta_h -0 kJ + NiS + H+ = Ni+2 + HS- + log_k -12.8 + delta_h -0 kJ CoS(alpha) - CoS + H+ = Co+2 + HS- - log_k -7.44 - delta_h -0 kJ + CoS + H+ = Co+2 + HS- + log_k -7.44 + delta_h -0 kJ CoS(beta) - CoS + H+ = Co+2 + HS- - log_k -11.07 - delta_h -0 kJ + CoS + H+ = Co+2 + HS- + log_k -11.07 + delta_h -0 kJ FeS(ppt) - FeS + H+ = Fe+2 + HS- - log_k -2.95 - delta_h -11 kJ + FeS + H+ = Fe+2 + HS- + log_k -2.95 + delta_h -11 kJ Greigite - Fe3S4 + 4 H+ = 2 Fe+3 + Fe+2 + 4 HS- - log_k -45.035 - delta_h -0 kJ + Fe3S4 + 4 H+ = 2 Fe+3 + Fe+2 + 4 HS- + log_k -45.035 + delta_h -0 kJ Mackinawite - FeS + H+ = Fe+2 + HS- - log_k -3.6 - delta_h -0 kJ + FeS + H+ = Fe+2 + HS- + log_k -3.6 + delta_h -0 kJ Pyrite - FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS- - log_k -18.5082 - delta_h 49.844 kJ + FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS- + log_k -18.5082 + delta_h 49.844 kJ MnS(grn) - MnS + H+ = Mn+2 + HS- - log_k 0.17 - delta_h -32 kJ + MnS + H+ = Mn+2 + HS- + log_k 0.17 + delta_h -32 kJ MnS(pnk) - MnS + H+ = Mn+2 + HS- - log_k 3.34 - delta_h -0 kJ + MnS + H+ = Mn+2 + HS- + log_k 3.34 + delta_h -0 kJ MoS2 - MoS2 + 4 H2O = MoO4-2 + 6 H+ + 2 HS- + 2 e- - log_k -70.2596 - delta_h 389.02 kJ + MoS2 + 4 H2O = MoO4-2 + 6 H+ + 2 HS- + 2 e- + log_k -70.2596 + delta_h 389.02 kJ BeS - BeS + H+ = Be+2 + HS- - log_k 19.38 - delta_h -0 kJ + BeS + H+ = Be+2 + HS- + log_k 19.38 + delta_h -0 kJ BaS - BaS + H+ = Ba+2 + HS- - log_k 16.18 - delta_h -0 kJ + BaS + H+ = Ba+2 + HS- + log_k 16.18 + delta_h -0 kJ Hg2(Cyanide)2 - Hg2(Cyanide)2 = Hg2+2 + 2 Cyanide- - log_k -39.3 - delta_h -0 kJ + Hg2(Cyanide)2 = Hg2+2 + 2 Cyanide- + log_k -39.3 + delta_h -0 kJ CuCyanide - CuCyanide = Cu+ + Cyanide- - log_k -19.5 - delta_h -19 kJ + CuCyanide = Cu+ + Cyanide- + log_k -19.5 + delta_h -19 kJ AgCyanide - AgCyanide = Ag+ + Cyanide- - log_k -15.74 - delta_h 110.395 kJ + AgCyanide = Ag+ + Cyanide- + log_k -15.74 + delta_h 110.395 kJ Ag2(Cyanide)2 - Ag2(Cyanide)2 = 2 Ag+ + 2 Cyanide- - log_k -11.3289 - delta_h -0 kJ + Ag2(Cyanide)2 = 2 Ag+ + 2 Cyanide- + log_k -11.3289 + delta_h -0 kJ NaCyanide(cubic) - NaCyanide = Cyanide- + Na+ - log_k 1.6012 - delta_h 0.969 kJ + NaCyanide = Cyanide- + Na+ + log_k 1.6012 + delta_h 0.969 kJ KCyanide(cubic) - KCyanide = Cyanide- + K+ - log_k 1.4188 - delta_h 11.93 kJ + KCyanide = Cyanide- + K+ + log_k 1.4188 + delta_h 11.93 kJ Pb2Fe(Cyanide)6 - Pb2Fe(Cyanide)6 = 2 Pb+2 + Fe+2 + 6 Cyanide- - log_k -53.42 - delta_h -0 kJ + Pb2Fe(Cyanide)6 = 2 Pb+2 + Fe+2 + 6 Cyanide- + log_k -53.42 + delta_h -0 kJ Zn2Fe(Cyanide)6 - Zn2Fe(Cyanide)6 = 2 Zn+2 + Fe+2 + 6 Cyanide- - log_k -51.08 - delta_h -0 kJ + Zn2Fe(Cyanide)6 = 2 Zn+2 + Fe+2 + 6 Cyanide- + log_k -51.08 + delta_h -0 kJ Cd2Fe(Cyanide)6 - Cd2Fe(Cyanide)6 = 2 Cd+2 + Fe+2 + 6 Cyanide- - log_k -52.78 - delta_h -0 kJ + Cd2Fe(Cyanide)6 = 2 Cd+2 + Fe+2 + 6 Cyanide- + log_k -52.78 + delta_h -0 kJ Ag4Fe(Cyanide)6 - Ag4Fe(Cyanide)6 = 4 Ag+ + Fe+2 + 6 Cyanide- - log_k -79.47 - delta_h -0 kJ + Ag4Fe(Cyanide)6 = 4 Ag+ + Fe+2 + 6 Cyanide- + log_k -79.47 + delta_h -0 kJ Ag3Fe(Cyanide)6 - Ag3Fe(Cyanide)6 = 3 Ag+ + Fe+3 + 6 Cyanide- - log_k -72.7867 - delta_h -0 kJ + Ag3Fe(Cyanide)6 = 3 Ag+ + Fe+3 + 6 Cyanide- + log_k -72.7867 + delta_h -0 kJ Mn3(Fe(Cyanide)6)2 - Mn3(Fe(Cyanide)6)2 = 3 Mn+2 + 2 Fe+3 + 12 Cyanide- - log_k -105.4 - delta_h -0 kJ + Mn3(Fe(Cyanide)6)2 = 3 Mn+2 + 2 Fe+3 + 12 Cyanide- + log_k -105.4 + delta_h -0 kJ Sb2Se3 - Sb2Se3 + 6 H2O = 2 Sb(OH)3 + 3 HSe- + 3 H+ - log_k -67.7571 - delta_h 343.046 kJ + Sb2Se3 + 6 H2O = 2 Sb(OH)3 + 3 HSe- + 3 H+ + log_k -67.7571 + delta_h 343.046 kJ SnSe - SnSe + 2 H2O = Sn(OH)2 + H+ + HSe- - log_k -30.494 - delta_h -0 kJ + SnSe + 2 H2O = Sn(OH)2 + H+ + HSe- + log_k -30.494 + delta_h -0 kJ SnSe2 - SnSe2 + 6 H2O = Sn(OH)6-2 + 4 H+ + 2 HSe- - log_k -65.1189 - delta_h -0 kJ + SnSe2 + 6 H2O = Sn(OH)6-2 + 4 H+ + 2 HSe- + log_k -65.1189 + delta_h -0 kJ Clausthalite - PbSe + H+ = Pb+2 + HSe- - log_k -27.1 - delta_h 119.72 kJ + PbSe + H+ = Pb+2 + HSe- + log_k -27.1 + delta_h 119.72 kJ Tl2Se - Tl2Se + H+ = 2 Tl+ + HSe- - log_k -18.1 - delta_h 85.62 kJ + Tl2Se + H+ = 2 Tl+ + HSe- + log_k -18.1 + delta_h 85.62 kJ ZnSe - ZnSe + H+ = Zn+2 + HSe- - log_k -14.4 - delta_h 25.51 kJ + ZnSe + H+ = Zn+2 + HSe- + log_k -14.4 + delta_h 25.51 kJ CdSe - CdSe + H+ = Cd+2 + HSe- - log_k -20.2 - delta_h 75.9814 kJ + CdSe + H+ = Cd+2 + HSe- + log_k -20.2 + delta_h 75.9814 kJ HgSe - HgSe + 2 H2O = Hg(OH)2 + H+ + HSe- - log_k -55.694 - delta_h -0 kJ + HgSe + 2 H2O = Hg(OH)2 + H+ + HSe- + log_k -55.694 + delta_h -0 kJ Cu2Se(alpha) - Cu2Se + H+ = 2 Cu+ + HSe- - log_k -45.8 - delta_h 214.263 kJ + Cu2Se + H+ = 2 Cu+ + HSe- + log_k -45.8 + delta_h 214.263 kJ Cu3Se2 - Cu3Se2 + 2 H+ = 2 HSe- + 2 Cu+ + Cu+2 - log_k -63.4911 - delta_h 340.327 kJ + Cu3Se2 + 2 H+ = 2 HSe- + 2 Cu+ + Cu+2 + log_k -63.4911 + delta_h 340.327 kJ CuSe - CuSe + H+ = Cu+2 + HSe- - log_k -33.1 - delta_h 121.127 kJ + CuSe + H+ = Cu+2 + HSe- + log_k -33.1 + delta_h 121.127 kJ CuSe2 - CuSe2 + 2 H+ + 2 e- = 2 HSe- + Cu+2 - log_k -33.3655 - delta_h 140.582 kJ + CuSe2 + 2 H+ + 2 e- = 2 HSe- + Cu+2 + log_k -33.3655 + delta_h 140.582 kJ Ag2Se - Ag2Se + H+ = 2 Ag+ + HSe- - log_k -48.7 - delta_h 265.48 kJ + Ag2Se + H+ = 2 Ag+ + HSe- + log_k -48.7 + delta_h 265.48 kJ NiSe - NiSe + H+ = Ni+2 + HSe- - log_k -17.7 - delta_h -0 kJ + NiSe + H+ = Ni+2 + HSe- + log_k -17.7 + delta_h -0 kJ CoSe - CoSe + H+ = Co+2 + HSe- - log_k -16.2 - delta_h -0 kJ + CoSe + H+ = Co+2 + HSe- + log_k -16.2 + delta_h -0 kJ FeSe - FeSe + H+ = Fe+2 + HSe- - log_k -11 - delta_h 2.092 kJ + FeSe + H+ = Fe+2 + HSe- + log_k -11 + delta_h 2.092 kJ Ferroselite - FeSe2 + 2 H+ + 2 e- = 2 HSe- + Fe+2 - log_k -18.5959 - delta_h 47.2792 kJ + FeSe2 + 2 H+ + 2 e- = 2 HSe- + Fe+2 + log_k -18.5959 + delta_h 47.2792 kJ MnSe - MnSe + H+ = Mn+2 + HSe- - log_k 3.5 - delta_h -98.15 kJ + MnSe + H+ = Mn+2 + HSe- + log_k 3.5 + delta_h -98.15 kJ AlSb - AlSb + 3 H2O = Sb(OH)3 + 6 e- + Al+3 + 3 H+ - log_k 65.6241 - delta_h -0 kJ + AlSb + 3 H2O = Sb(OH)3 + 6 e- + Al+3 + 3 H+ + log_k 65.6241 + delta_h -0 kJ ZnSb - ZnSb + 3 H2O = Sb(OH)3 + 5 e- + Zn+2 + 3 H+ - log_k 11.0138 - delta_h -54.8773 kJ + ZnSb + 3 H2O = Sb(OH)3 + 5 e- + Zn+2 + 3 H+ + log_k 11.0138 + delta_h -54.8773 kJ CdSb - CdSb + 3 H2O = Sb(OH)3 + 5 e- + 3 H+ + Cd+2 - log_k -0.3501 - delta_h 22.36 kJ + CdSb + 3 H2O = Sb(OH)3 + 5 e- + 3 H+ + Cd+2 + log_k -0.3501 + delta_h 22.36 kJ Cu2Sb:3H2O - Cu2Sb:3H2O = Sb(OH)3 + 6 e- + 3 H+ + Cu+ + Cu+2 - log_k -34.8827 - delta_h 233.237 kJ + Cu2Sb:3H2O = Sb(OH)3 + 6 e- + 3 H+ + Cu+ + Cu+2 + log_k -34.8827 + delta_h 233.237 kJ Cu3Sb - Cu3Sb + 3 H2O = Sb(OH)3 + 6 e- + 3 H+ + 3 Cu+ - log_k -42.5937 - delta_h 308.131 kJ + Cu3Sb + 3 H2O = Sb(OH)3 + 6 e- + 3 H+ + 3 Cu+ + log_k -42.5937 + delta_h 308.131 kJ #Ag4Sb -# Ag4Sb + 3H2O = Sb(OH)3 + 6e- + 3Ag+ + 3H+ -# log_k -56.1818 -# delta_h -0 kJ +# Ag4Sb + 3H2O = Sb(OH)3 + 6e- + 3Ag+ + 3H+ +# log_k -56.1818 +# delta_h -0 kJ Breithauptite - NiSb + 3 H2O = Sb(OH)3 + 5 e- + 3 H+ + Ni+2 - log_k -18.5225 - delta_h 96.0019 kJ + NiSb + 3 H2O = Sb(OH)3 + 5 e- + 3 H+ + Ni+2 + log_k -18.5225 + delta_h 96.0019 kJ MnSb - MnSb + 3 H2O = Mn+3 + Sb(OH)3 + 6 e- + 3 H+ - log_k -2.9099 - delta_h 21.1083 kJ + MnSb + 3 H2O = Mn+3 + Sb(OH)3 + 6 e- + 3 H+ + log_k -2.9099 + delta_h 21.1083 kJ Mn2Sb - Mn2Sb + 3 H2O = 2 Mn+2 + Sb(OH)3 + 7 e- + 3 H+ - log_k 61.0796 - delta_h -0 kJ + Mn2Sb + 3 H2O = 2 Mn+2 + Sb(OH)3 + 7 e- + 3 H+ + log_k 61.0796 + delta_h -0 kJ USb2 - USb2 + 8 H2O = UO2+2 + 2 Sb(OH)3 + 12 e- + 10 H+ - log_k 29.5771 - delta_h -103.56 kJ + USb2 + 8 H2O = UO2+2 + 2 Sb(OH)3 + 12 e- + 10 H+ + log_k 29.5771 + delta_h -103.56 kJ U3Sb4 - U3Sb4 + 12 H2O = 3 U+4 + 4 Sb(OH)3 + 24 e- + 12 H+ - log_k 152.383 - delta_h -986.04 kJ + U3Sb4 + 12 H2O = 3 U+4 + 4 Sb(OH)3 + 24 e- + 12 H+ + log_k 152.383 + delta_h -986.04 kJ Mg2Sb3 - Mg2Sb3 + 9 H2O = 2 Mg+2 + 3 Sb(OH)3 + 9 H+ + 13 e- - log_k 74.6838 - delta_h -0 kJ + Mg2Sb3 + 9 H2O = 2 Mg+2 + 3 Sb(OH)3 + 9 H+ + 13 e- + log_k 74.6838 + delta_h -0 kJ Ca3Sb2 - Ca3Sb2 + 6 H2O = 3 Ca+2 + 2 Sb(OH)3 + 6 H+ + 12 e- - log_k 142.974 - delta_h -732.744 kJ + Ca3Sb2 + 6 H2O = 3 Ca+2 + 2 Sb(OH)3 + 6 H+ + 12 e- + log_k 142.974 + delta_h -732.744 kJ NaSb - NaSb + 3 H2O = Na+ + Sb(OH)3 + 3 H+ + 4 e- - log_k 23.1658 - delta_h -93.45 kJ + NaSb + 3 H2O = Na+ + Sb(OH)3 + 3 H+ + 4 e- + log_k 23.1658 + delta_h -93.45 kJ Na3Sb - Na3Sb + 3 H2O = 3 Na+ + Sb(OH)3 + 3 H+ + 6 e- - log_k 94.4517 - delta_h -432.13 kJ + Na3Sb + 3 H2O = 3 Na+ + Sb(OH)3 + 3 H+ + 6 e- + log_k 94.4517 + delta_h -432.13 kJ SeO2 - SeO2 + H2O = HSeO3- + H+ - log_k 0.1246 - delta_h 1.4016 kJ + SeO2 + H2O = HSeO3- + H+ + log_k 0.1246 + delta_h 1.4016 kJ SeO3 - SeO3 + H2O = SeO4-2 + 2 H+ - log_k 21.044 - delta_h -146.377 kJ + SeO3 + H2O = SeO4-2 + 2 H+ + log_k 21.044 + delta_h -146.377 kJ Sb2O5 - Sb2O5 + 7 H2O = 2 Sb(OH)6- + 2 H+ - log_k -9.6674 - delta_h -0 kJ + Sb2O5 + 7 H2O = 2 Sb(OH)6- + 2 H+ + log_k -9.6674 + delta_h -0 kJ SbO2 - SbO2 + 4 H2O = Sb(OH)6- + e- + 2 H+ - log_k -27.8241 - delta_h -0 kJ + SbO2 + 4 H2O = Sb(OH)6- + e- + 2 H+ + log_k -27.8241 + delta_h -0 kJ Sb2O4 - Sb2O4 + 2 H2O + 2 H+ + 2 e- = 2 Sb(OH)3 - log_k 3.4021 - delta_h -68.04 kJ + Sb2O4 + 2 H2O + 2 H+ + 2 e- = 2 Sb(OH)3 + log_k 3.4021 + delta_h -68.04 kJ Sb4O6(cubic) - Sb4O6 + 6 H2O = 4 Sb(OH)3 - log_k -18.2612 - delta_h 61.1801 kJ + Sb4O6 + 6 H2O = 4 Sb(OH)3 + log_k -18.2612 + delta_h 61.1801 kJ Sb4O6(orth) - Sb4O6 + 6 H2O = 4 Sb(OH)3 - log_k -17.9012 - delta_h 37.6801 kJ + Sb4O6 + 6 H2O = 4 Sb(OH)3 + log_k -17.9012 + delta_h 37.6801 kJ Sb(OH)3 - Sb(OH)3 = Sb(OH)3 - log_k -7.1099 - delta_h 30.1248 kJ + Sb(OH)3 = Sb(OH)3 + log_k -7.1099 + delta_h 30.1248 kJ Senarmontite - Sb2O3 + 3 H2O = 2 Sb(OH)3 - log_k -12.3654 - delta_h 30.6478 kJ + Sb2O3 + 3 H2O = 2 Sb(OH)3 + log_k -12.3654 + delta_h 30.6478 kJ Valentinite - Sb2O3 + 3 H2O = 2 Sb(OH)3 - log_k -8.4806 - delta_h 19.0163 kJ + Sb2O3 + 3 H2O = 2 Sb(OH)3 + log_k -8.4806 + delta_h 19.0163 kJ Chalcedony - SiO2 + 2 H2O = H4SiO4 - log_k -3.55 - delta_h 19.7 kJ + SiO2 + 2 H2O = H4SiO4 + log_k -3.55 + delta_h 19.7 kJ Cristobalite - SiO2 + 2 H2O = H4SiO4 - log_k -3.35 - delta_h 20.006 kJ + SiO2 + 2 H2O = H4SiO4 + log_k -3.35 + delta_h 20.006 kJ Quartz - SiO2 + 2 H2O = H4SiO4 - log_k -4 - delta_h 22.36 kJ + SiO2 + 2 H2O = H4SiO4 + log_k -4 + delta_h 22.36 kJ SiO2(am-gel) - SiO2 + 2 H2O = H4SiO4 - log_k -2.71 - delta_h 14 kJ + SiO2 + 2 H2O = H4SiO4 + log_k -2.71 + delta_h 14 kJ SiO2(am-ppt) - SiO2 + 2 H2O = H4SiO4 - log_k -2.74 - delta_h 15.15 kJ + SiO2 + 2 H2O = H4SiO4 + log_k -2.74 + delta_h 15.15 kJ SnO - SnO + H2O = Sn(OH)2 - log_k -4.9141 - delta_h -0 kJ + SnO + H2O = Sn(OH)2 + log_k -4.9141 + delta_h -0 kJ SnO2 - SnO2 + 4 H2O = Sn(OH)6-2 + 2 H+ - log_k -28.9749 - delta_h -0 kJ + SnO2 + 4 H2O = Sn(OH)6-2 + 2 H+ + log_k -28.9749 + delta_h -0 kJ Sn(OH)2 - Sn(OH)2 = Sn(OH)2 - log_k -5.4309 - delta_h -0 kJ + Sn(OH)2 = Sn(OH)2 + log_k -5.4309 + delta_h -0 kJ Sn(OH)4 - Sn(OH)4 + 2 H2O = Sn(OH)6-2 + 2 H+ - log_k -22.2808 - delta_h -0 kJ + Sn(OH)4 + 2 H2O = Sn(OH)6-2 + 2 H+ + log_k -22.2808 + delta_h -0 kJ H2Sn(OH)6 - H2Sn(OH)6 = Sn(OH)6-2 + 2 H+ - log_k -23.5281 - delta_h -0 kJ + H2Sn(OH)6 = Sn(OH)6-2 + 2 H+ + log_k -23.5281 + delta_h -0 kJ Massicot - PbO + 2 H+ = Pb+2 + H2O - log_k 12.894 - delta_h -66.848 kJ + PbO + 2 H+ = Pb+2 + H2O + log_k 12.894 + delta_h -66.848 kJ Litharge - PbO + 2 H+ = Pb+2 + H2O - log_k 12.694 - delta_h -65.501 kJ + PbO + 2 H+ = Pb+2 + H2O + log_k 12.694 + delta_h -65.501 kJ PbO:0.3H2O - PbO:0.33H2O + 2 H+ = Pb+2 + 1.33 H2O - log_k 12.98 - delta_h -0 kJ + PbO:0.33H2O + 2 H+ = Pb+2 + 1.33 H2O + log_k 12.98 + delta_h -0 kJ Plattnerite - PbO2 + 4 H+ + 2 e- = Pb+2 + 2 H2O - log_k 49.6001 - delta_h -296.27 kJ + PbO2 + 4 H+ + 2 e- = Pb+2 + 2 H2O + log_k 49.6001 + delta_h -296.27 kJ Pb(OH)2 - Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O - log_k 8.15 - delta_h -58.5342 kJ + Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O + log_k 8.15 + delta_h -58.5342 kJ Pb2O(OH)2 - Pb2O(OH)2 + 4 H+ = 2 Pb+2 + 3 H2O - log_k 26.188 - delta_h -0 kJ + Pb2O(OH)2 + 4 H+ = 2 Pb+2 + 3 H2O + log_k 26.188 + delta_h -0 kJ Al(OH)3(am) - Al(OH)3 + 3 H+ = Al+3 + 3 H2O - log_k 10.8 - delta_h -111 kJ + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 10.8 + delta_h -111 kJ Boehmite - AlOOH + 3 H+ = Al+3 + 2 H2O - log_k 8.578 - delta_h -117.696 kJ + AlOOH + 3 H+ = Al+3 + 2 H2O + log_k 8.578 + delta_h -117.696 kJ Diaspore - AlOOH + 3 H+ = Al+3 + 2 H2O - log_k 6.873 - delta_h -103.052 kJ + AlOOH + 3 H+ = Al+3 + 2 H2O + log_k 6.873 + delta_h -103.052 kJ Gibbsite - Al(OH)3 + 3 H+ = Al+3 + 3 H2O - log_k 8.291 - delta_h -95.3952 kJ + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 8.291 + delta_h -95.3952 kJ Tl2O - Tl2O + 2 H+ = 2 Tl+ + H2O - log_k 27.0915 - delta_h -96.41 kJ + Tl2O + 2 H+ = 2 Tl+ + H2O + log_k 27.0915 + delta_h -96.41 kJ TlOH - TlOH + H+ = Tl+ + H2O - log_k 12.9186 - delta_h -41.57 kJ + TlOH + H+ = Tl+ + H2O + log_k 12.9186 + delta_h -41.57 kJ Avicennite - Tl2O3 + 3 H2O = 2 Tl(OH)3 - log_k -13 - delta_h -0 kJ + Tl2O3 + 3 H2O = 2 Tl(OH)3 + log_k -13 + delta_h -0 kJ Tl(OH)3 - Tl(OH)3 = Tl(OH)3 - log_k -5.441 - delta_h -0 kJ + Tl(OH)3 = Tl(OH)3 + log_k -5.441 + delta_h -0 kJ Zn(OH)2(am) - Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O - log_k 12.474 - delta_h -80.62 kJ + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 12.474 + delta_h -80.62 kJ Zn(OH)2 - Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O - log_k 12.2 - delta_h -0 kJ + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 12.2 + delta_h -0 kJ Zn(OH)2(beta) - Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O - log_k 11.754 - delta_h -83.14 kJ + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.754 + delta_h -83.14 kJ Zn(OH)2(gamma) - Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O - log_k 11.734 - delta_h -0 kJ + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.734 + delta_h -0 kJ Zn(OH)2(epsilon) - Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O - log_k 11.534 - delta_h -81.8 kJ + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.534 + delta_h -81.8 kJ ZnO(active) - ZnO + 2 H+ = Zn+2 + H2O - log_k 11.1884 - delta_h -88.76 kJ + ZnO + 2 H+ = Zn+2 + H2O + log_k 11.1884 + delta_h -88.76 kJ Zincite - ZnO + 2 H+ = Zn+2 + H2O - log_k 11.334 - delta_h -89.62 kJ + ZnO + 2 H+ = Zn+2 + H2O + log_k 11.334 + delta_h -89.62 kJ Cd(OH)2(am) - Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O - log_k 13.73 - delta_h -86.9017 kJ + Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O + log_k 13.73 + delta_h -86.9017 kJ Cd(OH)2 - Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O - log_k 13.644 - delta_h -94.62 kJ + Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O + log_k 13.644 + delta_h -94.62 kJ Monteponite - CdO + 2 H+ = Cd+2 + H2O - log_k 15.1034 - delta_h -103.4 kJ + CdO + 2 H+ = Cd+2 + H2O + log_k 15.1034 + delta_h -103.4 kJ Hg2(OH)2 - Hg2(OH)2 + 2 H+ = Hg2+2 + 2 H2O - log_k 5.2603 - delta_h -0 kJ + Hg2(OH)2 + 2 H+ = Hg2+2 + 2 H2O + log_k 5.2603 + delta_h -0 kJ Montroydite - HgO + H2O = Hg(OH)2 - log_k -3.64 - delta_h -38.9 kJ + HgO + H2O = Hg(OH)2 + log_k -3.64 + delta_h -38.9 kJ Hg(OH)2 - Hg(OH)2 = Hg(OH)2 - log_k -3.4963 - delta_h -0 kJ + Hg(OH)2 = Hg(OH)2 + log_k -3.4963 + delta_h -0 kJ Cuprite - Cu2O + 2 H+ = 2 Cu+ + H2O - log_k -1.406 - delta_h -124.02 kJ + Cu2O + 2 H+ = 2 Cu+ + H2O + log_k -1.406 + delta_h -124.02 kJ Cu(OH)2 - Cu(OH)2 + 2 H+ = Cu+2 + 2 H2O - log_k 8.674 - delta_h -56.42 kJ + Cu(OH)2 + 2 H+ = Cu+2 + 2 H2O + log_k 8.674 + delta_h -56.42 kJ Tenorite - CuO + 2 H+ = Cu+2 + H2O - log_k 7.644 - delta_h -64.867 kJ + CuO + 2 H+ = Cu+2 + H2O + log_k 7.644 + delta_h -64.867 kJ Ag2O - Ag2O + 2 H+ = 2 Ag+ + H2O - log_k 12.574 - delta_h -45.62 kJ + Ag2O + 2 H+ = 2 Ag+ + H2O + log_k 12.574 + delta_h -45.62 kJ Ni(OH)2 - Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O - log_k 12.794 - delta_h -95.96 kJ + Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O + log_k 12.794 + delta_h -95.96 kJ Bunsenite - NiO + 2 H+ = Ni+2 + H2O - log_k 12.4456 - delta_h -100.13 kJ + NiO + 2 H+ = Ni+2 + H2O + log_k 12.4456 + delta_h -100.13 kJ CoO - CoO + 2 H+ = Co+2 + H2O - log_k 13.5864 - delta_h -106.295 kJ + CoO + 2 H+ = Co+2 + H2O + log_k 13.5864 + delta_h -106.295 kJ Co(OH)2 - Co(OH)2 + 2 H+ = Co+2 + 2 H2O - log_k 13.094 - delta_h -0 kJ + Co(OH)2 + 2 H+ = Co+2 + 2 H2O + log_k 13.094 + delta_h -0 kJ Co(OH)3 - Co(OH)3 + 3 H+ = Co+3 + 3 H2O - log_k -2.309 - delta_h -92.43 kJ + Co(OH)3 + 3 H+ = Co+3 + 3 H2O + log_k -2.309 + delta_h -92.43 kJ #Wustite-0.11 -# WUSTITE-0.11 + 2H+ = 0.947Fe+2 + H2O -# log_k 11.6879 -# delta_h -103.938 kJ +# WUSTITE-0.11 + 2H+ = 0.947Fe+2 + H2O +# log_k 11.6879 +# delta_h -103.938 kJ Fe(OH)2 - Fe(OH)2 + 2 H+ = Fe+2 + 2 H2O - log_k 13.564 - delta_h -0 kJ + Fe(OH)2 + 2 H+ = Fe+2 + 2 H2O + log_k 13.564 + delta_h -0 kJ Ferrihydrite - Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O - log_k 3.191 - delta_h -73.374 kJ + Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O + log_k 3.191 + delta_h -73.374 kJ Fe3(OH)8 - Fe3(OH)8 + 8 H+ = 2 Fe+3 + Fe+2 + 8 H2O - log_k 20.222 - delta_h -0 kJ + Fe3(OH)8 + 8 H+ = 2 Fe+3 + Fe+2 + 8 H2O + log_k 20.222 + delta_h -0 kJ Goethite - FeOOH + 3 H+ = Fe+3 + 2 H2O - log_k 0.491 - delta_h -60.5843 kJ + FeOOH + 3 H+ = Fe+3 + 2 H2O + log_k 0.491 + delta_h -60.5843 kJ Pyrolusite - MnO2 + 4 H+ + 2 e- = Mn+2 + 2 H2O - log_k 41.38 - delta_h -272 kJ + MnO2 + 4 H+ + 2 e- = Mn+2 + 2 H2O + log_k 41.38 + delta_h -272 kJ Birnessite - MnO2 + 4 H+ + e- = Mn+3 + 2 H2O - log_k 18.091 - delta_h -0 kJ + MnO2 + 4 H+ + e- = Mn+3 + 2 H2O + log_k 18.091 + delta_h -0 kJ Nsutite - MnO2 + 4 H+ + e- = Mn+3 + 2 H2O - log_k 17.504 - delta_h -0 kJ + MnO2 + 4 H+ + e- = Mn+3 + 2 H2O + log_k 17.504 + delta_h -0 kJ Pyrochroite - Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O - log_k 15.194 - delta_h -97.0099 kJ + Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O + log_k 15.194 + delta_h -97.0099 kJ Manganite - MnOOH + 3 H+ + e- = Mn+2 + 2 H2O - log_k 25.34 - delta_h -0 kJ + MnOOH + 3 H+ + e- = Mn+2 + 2 H2O + log_k 25.34 + delta_h -0 kJ Cr(OH)2 - Cr(OH)2 + 2 H+ = Cr+2 + 2 H2O - log_k 10.8189 - delta_h -35.6058 kJ + Cr(OH)2 + 2 H+ = Cr+2 + 2 H2O + log_k 10.8189 + delta_h -35.6058 kJ Cr(OH)3(am) - Cr(OH)3 + H+ = Cr(OH)2+ + H2O - log_k -0.75 - delta_h -0 kJ + Cr(OH)3 + H+ = Cr(OH)2+ + H2O + log_k -0.75 + delta_h -0 kJ Cr(OH)3 - Cr(OH)3 + H+ = Cr(OH)2+ + H2O - log_k 1.3355 - delta_h -29.7692 kJ + Cr(OH)3 + H+ = Cr(OH)2+ + H2O + log_k 1.3355 + delta_h -29.7692 kJ CrO3 - CrO3 + H2O = CrO4-2 + 2 H+ - log_k -3.2105 - delta_h -5.2091 kJ + CrO3 + H2O = CrO4-2 + 2 H+ + log_k -3.2105 + delta_h -5.2091 kJ MoO3 - MoO3 + H2O = MoO4-2 + 2 H+ - log_k -8 - delta_h -0 kJ + MoO3 + H2O = MoO4-2 + 2 H+ + log_k -8 + delta_h -0 kJ VO - VO + 2 H+ = V+3 + H2O + e- - log_k 14.7563 - delta_h -113.041 kJ + VO + 2 H+ = V+3 + H2O + e- + log_k 14.7563 + delta_h -113.041 kJ V(OH)3 - V(OH)3 + 3 H+ = V+3 + 3 H2O - log_k 7.591 - delta_h -0 kJ + V(OH)3 + 3 H+ = V+3 + 3 H2O + log_k 7.591 + delta_h -0 kJ VO(OH)2 - VO(OH)2 + 2 H+ = VO+2 + 2 H2O - log_k 5.1506 - delta_h -0 kJ + VO(OH)2 + 2 H+ = VO+2 + 2 H2O + log_k 5.1506 + delta_h -0 kJ Uraninite - UO2 + 4 H+ = U+4 + 2 H2O - log_k -4.6693 - delta_h -77.86 kJ + UO2 + 4 H+ = U+4 + 2 H2O + log_k -4.6693 + delta_h -77.86 kJ UO2(am) - UO2 + 4 H+ = U+4 + 2 H2O - log_k 0.934 - delta_h -109.746 kJ + UO2 + 4 H+ = U+4 + 2 H2O + log_k 0.934 + delta_h -109.746 kJ UO3 - UO3 + 2 H+ = UO2+2 + H2O - log_k 7.7 - delta_h -81.0299 kJ + UO3 + 2 H+ = UO2+2 + H2O + log_k 7.7 + delta_h -81.0299 kJ Gummite - UO3 + 2 H+ = UO2+2 + H2O - log_k 7.6718 - delta_h -81.0299 kJ + UO3 + 2 H+ = UO2+2 + H2O + log_k 7.6718 + delta_h -81.0299 kJ UO2(OH)2(beta) - UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O - log_k 5.6116 - delta_h -56.7599 kJ + UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O + log_k 5.6116 + delta_h -56.7599 kJ Schoepite - UO2(OH)2:H2O + 2 H+ = UO2+2 + 3 H2O - log_k 5.994 - delta_h -49.79 kJ + UO2(OH)2:H2O + 2 H+ = UO2+2 + 3 H2O + log_k 5.994 + delta_h -49.79 kJ Be(OH)2(am) - Be(OH)2 + 2 H+ = Be+2 + 2 H2O - log_k 7.194 - delta_h -0 kJ + Be(OH)2 + 2 H+ = Be+2 + 2 H2O + log_k 7.194 + delta_h -0 kJ Be(OH)2(alpha) - Be(OH)2 + 2 H+ = Be+2 + 2 H2O - log_k 6.894 - delta_h -0 kJ + Be(OH)2 + 2 H+ = Be+2 + 2 H2O + log_k 6.894 + delta_h -0 kJ Be(OH)2(beta) - Be(OH)2 + 2 H+ = Be+2 + 2 H2O - log_k 6.494 - delta_h -0 kJ + Be(OH)2 + 2 H+ = Be+2 + 2 H2O + log_k 6.494 + delta_h -0 kJ Brucite - Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O - log_k 16.844 - delta_h -113.996 kJ + Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O + log_k 16.844 + delta_h -113.996 kJ Periclase - MgO + 2 H+ = Mg+2 + H2O - log_k 21.5841 - delta_h -151.23 kJ + MgO + 2 H+ = Mg+2 + H2O + log_k 21.5841 + delta_h -151.23 kJ Mg(OH)2(active) - Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O - log_k 18.794 - delta_h -0 kJ + Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O + log_k 18.794 + delta_h -0 kJ Lime - CaO + 2 H+ = Ca+2 + H2O - log_k 32.6993 - delta_h -193.91 kJ + CaO + 2 H+ = Ca+2 + H2O + log_k 32.6993 + delta_h -193.91 kJ Portlandite - Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O - log_k 22.804 - delta_h -128.62 kJ + Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O + log_k 22.804 + delta_h -128.62 kJ Ba(OH)2:8H2O - Ba(OH)2:8H2O + 2 H+ = Ba+2 + 10 H2O - log_k 24.394 - delta_h -54.32 kJ + Ba(OH)2:8H2O + 2 H+ = Ba+2 + 10 H2O + log_k 24.394 + delta_h -54.32 kJ Cu(SbO3)2 - Cu(SbO3)2 + 6 H+ + 4 e- = 2 Sb(OH)3 + Cu+2 - log_k 45.2105 - delta_h -0 kJ + Cu(SbO3)2 + 6 H+ + 4 e- = 2 Sb(OH)3 + Cu+2 + log_k 45.2105 + delta_h -0 kJ Arsenolite - As4O6 + 6 H2O = 4 H3AsO3 - log_k -2.76 - delta_h 59.9567 kJ + As4O6 + 6 H2O = 4 H3AsO3 + log_k -2.76 + delta_h 59.9567 kJ Claudetite - As4O6 + 6 H2O = 4 H3AsO3 - log_k -3.065 - delta_h 55.6054 kJ + As4O6 + 6 H2O = 4 H3AsO3 + log_k -3.065 + delta_h 55.6054 kJ As2O5 - As2O5 + 3 H2O = 2 H3AsO4 - log_k 6.7061 - delta_h -22.64 kJ + As2O5 + 3 H2O = 2 H3AsO4 + log_k 6.7061 + delta_h -22.64 kJ Pb2O3 - Pb2O3 + 6 H+ + 2 e- = 2 Pb+2 + 3 H2O - log_k 61.04 - delta_h -0 kJ + Pb2O3 + 6 H+ + 2 e- = 2 Pb+2 + 3 H2O + log_k 61.04 + delta_h -0 kJ Minium - Pb3O4 + 8 H+ + 2 e- = 3 Pb+2 + 4 H2O - log_k 73.5219 - delta_h -421.874 kJ + Pb3O4 + 8 H+ + 2 e- = 3 Pb+2 + 4 H2O + log_k 73.5219 + delta_h -421.874 kJ Al2O3 - Al2O3 + 6 H+ = 2 Al+3 + 3 H2O - log_k 19.6524 - delta_h -258.59 kJ + Al2O3 + 6 H+ = 2 Al+3 + 3 H2O + log_k 19.6524 + delta_h -258.59 kJ Co3O4 - Co3O4 + 8 H+ = Co+2 + 2 Co+3 + 4 H2O - log_k -10.4956 - delta_h -107.5 kJ + Co3O4 + 8 H+ = Co+2 + 2 Co+3 + 4 H2O + log_k -10.4956 + delta_h -107.5 kJ CoFe2O4 - CoFe2O4 + 8 H+ = Co+2 + 2 Fe+3 + 4 H2O - log_k -3.5281 - delta_h -158.82 kJ + CoFe2O4 + 8 H+ = Co+2 + 2 Fe+3 + 4 H2O + log_k -3.5281 + delta_h -158.82 kJ Magnetite - Fe3O4 + 8 H+ = 2 Fe+3 + Fe+2 + 4 H2O - log_k 3.4028 - delta_h -208.526 kJ + Fe3O4 + 8 H+ = 2 Fe+3 + Fe+2 + 4 H2O + log_k 3.4028 + delta_h -208.526 kJ Hercynite - FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O - log_k 22.893 - delta_h -313.92 kJ + FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O + log_k 22.893 + delta_h -313.92 kJ Hematite - Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O - log_k -1.418 - delta_h -128.987 kJ + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + log_k -1.418 + delta_h -128.987 kJ Maghemite - Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O - log_k 6.386 - delta_h -0 kJ + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + log_k 6.386 + delta_h -0 kJ Lepidocrocite - FeOOH + 3 H+ = Fe+3 + 2 H2O - log_k 1.371 - delta_h -0 kJ + FeOOH + 3 H+ = Fe+3 + 2 H2O + log_k 1.371 + delta_h -0 kJ Hausmannite - Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O - log_k 61.03 - delta_h -421 kJ + Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O + log_k 61.03 + delta_h -421 kJ Bixbyite - Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O - log_k -0.6445 - delta_h -124.49 kJ + Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O + log_k -0.6445 + delta_h -124.49 kJ Cr2O3 - Cr2O3 + H2O + 2 H+ = 2 Cr(OH)2+ - log_k -2.3576 - delta_h -50.731 kJ + Cr2O3 + H2O + 2 H+ = 2 Cr(OH)2+ + log_k -2.3576 + delta_h -50.731 kJ #V2O3 -# V2O3 + 3H+ = V+3 + 1.5H2O -# log_k 4.9 -# delta_h -82.5085 kJ +# V2O3 + 3H+ = V+3 + 1.5H2O +# log_k 4.9 +# delta_h -82.5085 kJ V3O5 - V3O5 + 4 H+ = 3 VO+2 + 2 H2O + 2 e- - log_k 1.8361 - delta_h -98.46 kJ + V3O5 + 4 H+ = 3 VO+2 + 2 H2O + 2 e- + log_k 1.8361 + delta_h -98.46 kJ #V2O4 -# V2O4 + 2H+ = VO+2 + H2O -# log_k 4.27 -# delta_h -58.8689 kJ +# V2O4 + 2H+ = VO+2 + H2O +# log_k 4.27 +# delta_h -58.8689 kJ V4O7 - V4O7 + 6 H+ = 4 VO+2 + 3 H2O + 2 e- - log_k 7.1865 - delta_h -163.89 kJ + V4O7 + 6 H+ = 4 VO+2 + 3 H2O + 2 e- + log_k 7.1865 + delta_h -163.89 kJ V6O13 - V6O13 + 2 H+ = 6 VO2+ + H2O + 4 e- - log_k -60.86 - delta_h 271.5 kJ + V6O13 + 2 H+ = 6 VO2+ + H2O + 4 e- + log_k -60.86 + delta_h 271.5 kJ V2O5 - V2O5 + 2 H+ = 2 VO2+ + H2O - log_k -1.36 - delta_h 34 kJ + V2O5 + 2 H+ = 2 VO2+ + H2O + log_k -1.36 + delta_h 34 kJ U4O9 - U4O9 + 18 H+ + 2 e- = 4 U+4 + 9 H2O - log_k -3.0198 - delta_h -426.87 kJ + U4O9 + 18 H+ + 2 e- = 4 U+4 + 9 H2O + log_k -3.0198 + delta_h -426.87 kJ U3O8 - U3O8 + 16 H+ + 4 e- = 3 U+4 + 8 H2O - log_k 21.0834 - delta_h -485.44 kJ + U3O8 + 16 H+ + 4 e- = 3 U+4 + 8 H2O + log_k 21.0834 + delta_h -485.44 kJ Spinel - MgAl2O4 + 8 H+ = Mg+2 + 2 Al+3 + 4 H2O - log_k 36.8476 - delta_h -388.012 kJ + MgAl2O4 + 8 H+ = Mg+2 + 2 Al+3 + 4 H2O + log_k 36.8476 + delta_h -388.012 kJ Magnesioferrite - Fe2MgO4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O - log_k 16.8597 - delta_h -278.92 kJ + Fe2MgO4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O + log_k 16.8597 + delta_h -278.92 kJ Natron - Na2CO3:10H2O = 2 Na+ + CO3-2 + 10 H2O - log_k -1.311 - delta_h 65.8771 kJ + Na2CO3:10H2O = 2 Na+ + CO3-2 + 10 H2O + log_k -1.311 + delta_h 65.8771 kJ Cuprousferrite - CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O - log_k -8.9171 - delta_h -15.89 kJ + CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O + log_k -8.9171 + delta_h -15.89 kJ Cupricferrite - CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O - log_k 5.9882 - delta_h -210.21 kJ + CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O + log_k 5.9882 + delta_h -210.21 kJ FeCr2O4 - FeCr2O4 + 4 H+ = 2 Cr(OH)2+ + Fe+2 - log_k 7.2003 - delta_h -140.4 kJ + FeCr2O4 + 4 H+ = 2 Cr(OH)2+ + Fe+2 + log_k 7.2003 + delta_h -140.4 kJ MgCr2O4 - MgCr2O4 + 4 H+ = 2 Cr(OH)2+ + Mg+2 - log_k 16.2007 - delta_h -179.4 kJ + MgCr2O4 + 4 H+ = 2 Cr(OH)2+ + Mg+2 + log_k 16.2007 + delta_h -179.4 kJ SbF3 - SbF3 + 3 H2O = Sb(OH)3 + 3 H+ + 3 F- - log_k -10.2251 - delta_h -6.7279 kJ + SbF3 + 3 H2O = Sb(OH)3 + 3 H+ + 3 F- + log_k -10.2251 + delta_h -6.7279 kJ PbF2 - PbF2 = Pb+2 + 2 F- - log_k -7.44 - delta_h 20 kJ + PbF2 = Pb+2 + 2 F- + log_k -7.44 + delta_h 20 kJ ZnF2 - ZnF2 = Zn+2 + 2 F- - log_k -0.5343 - delta_h -59.69 kJ + ZnF2 = Zn+2 + 2 F- + log_k -0.5343 + delta_h -59.69 kJ CdF2 - CdF2 = Cd+2 + 2 F- - log_k -1.2124 - delta_h -46.22 kJ + CdF2 = Cd+2 + 2 F- + log_k -1.2124 + delta_h -46.22 kJ Hg2F2 - Hg2F2 = Hg2+2 + 2 F- - log_k -10.3623 - delta_h -18.486 kJ + Hg2F2 = Hg2+2 + 2 F- + log_k -10.3623 + delta_h -18.486 kJ CuF - CuF = Cu+ + F- - log_k -4.9056 - delta_h 16.648 kJ + CuF = Cu+ + F- + log_k -4.9056 + delta_h 16.648 kJ CuF2 - CuF2 = Cu+2 + 2 F- - log_k 1.115 - delta_h -66.901 kJ + CuF2 = Cu+2 + 2 F- + log_k 1.115 + delta_h -66.901 kJ CuF2:2H2O - CuF2:2H2O = Cu+2 + 2 F- + 2 H2O - log_k -4.55 - delta_h -15.2716 kJ + CuF2:2H2O = Cu+2 + 2 F- + 2 H2O + log_k -4.55 + delta_h -15.2716 kJ AgF:4H2O - AgF:4H2O = Ag+ + F- + 4 H2O - log_k 1.0491 - delta_h 15.4202 kJ + AgF:4H2O = Ag+ + F- + 4 H2O + log_k 1.0491 + delta_h 15.4202 kJ CoF2 - CoF2 = Co+2 + 2 F- - log_k -1.5969 - delta_h -57.368 kJ + CoF2 = Co+2 + 2 F- + log_k -1.5969 + delta_h -57.368 kJ CoF3 - CoF3 = Co+3 + 3 F- - log_k -1.4581 - delta_h -123.692 kJ + CoF3 = Co+3 + 3 F- + log_k -1.4581 + delta_h -123.692 kJ CrF3 - CrF3 + 2 H2O = Cr(OH)2+ + 3 F- + 2 H+ - log_k -11.3367 - delta_h -23.3901 kJ + CrF3 + 2 H2O = Cr(OH)2+ + 3 F- + 2 H+ + log_k -11.3367 + delta_h -23.3901 kJ VF4 - VF4 + H2O = VO+2 + 4 F- + 2 H+ - log_k 14.93 - delta_h -199.117 kJ + VF4 + H2O = VO+2 + 4 F- + 2 H+ + log_k 14.93 + delta_h -199.117 kJ UF4 - UF4 = U+4 + 4 F- - log_k -29.5371 - delta_h -79.0776 kJ + UF4 = U+4 + 4 F- + log_k -29.5371 + delta_h -79.0776 kJ UF4:2.5H2O - UF4:2.5H2O = U+4 + 4 F- + 2.5 H2O - log_k -32.7179 - delta_h 24.325 kJ + UF4:2.5H2O = U+4 + 4 F- + 2.5 H2O + log_k -32.7179 + delta_h 24.325 kJ MgF2 - MgF2 = Mg+2 + 2 F- - log_k -8.13 - delta_h -8 kJ + MgF2 = Mg+2 + 2 F- + log_k -8.13 + delta_h -8 kJ Fluorite - CaF2 = Ca+2 + 2 F- - log_k -10.5 - delta_h 8 kJ + CaF2 = Ca+2 + 2 F- + log_k -10.5 + delta_h 8 kJ SrF2 - SrF2 = Sr+2 + 2 F- - log_k -8.58 - delta_h 4 kJ + SrF2 = Sr+2 + 2 F- + log_k -8.58 + delta_h 4 kJ BaF2 - BaF2 = Ba+2 + 2 F- - log_k -5.82 - delta_h 4 kJ + BaF2 = Ba+2 + 2 F- + log_k -5.82 + delta_h 4 kJ Cryolite - Na3AlF6 = 3 Na+ + Al+3 + 6 F- - log_k -33.84 - delta_h 38 kJ + Na3AlF6 = 3 Na+ + Al+3 + 6 F- + log_k -33.84 + delta_h 38 kJ SbCl3 - SbCl3 + 3 H2O = Sb(OH)3 + 3 Cl- + 3 H+ - log_k 0.5719 - delta_h -35.18 kJ + SbCl3 + 3 H2O = Sb(OH)3 + 3 Cl- + 3 H+ + log_k 0.5719 + delta_h -35.18 kJ SnCl2 - SnCl2 + 2 H2O = Sn(OH)2 + 2 H+ + 2 Cl- - log_k -9.2752 - delta_h -0 kJ + SnCl2 + 2 H2O = Sn(OH)2 + 2 H+ + 2 Cl- + log_k -9.2752 + delta_h -0 kJ Cotunnite - PbCl2 = Pb+2 + 2 Cl- - log_k -4.78 - delta_h 26.166 kJ + PbCl2 = Pb+2 + 2 Cl- + log_k -4.78 + delta_h 26.166 kJ Matlockite - PbClF = Pb+2 + Cl- + F- - log_k -8.9733 - delta_h 33.19 kJ + PbClF = Pb+2 + Cl- + F- + log_k -8.9733 + delta_h 33.19 kJ Phosgenite - PbCl2:PbCO3 = 2 Pb+2 + 2 Cl- + CO3-2 - log_k -19.81 - delta_h -0 kJ + PbCl2:PbCO3 = 2 Pb+2 + 2 Cl- + CO3-2 + log_k -19.81 + delta_h -0 kJ Laurionite - PbOHCl + H+ = Pb+2 + Cl- + H2O - log_k 0.623 - delta_h -0 kJ + PbOHCl + H+ = Pb+2 + Cl- + H2O + log_k 0.623 + delta_h -0 kJ Pb2(OH)3Cl - Pb2(OH)3Cl + 3 H+ = 2 Pb+2 + 3 H2O + Cl- - log_k 8.793 - delta_h -0 kJ + Pb2(OH)3Cl + 3 H+ = 2 Pb+2 + 3 H2O + Cl- + log_k 8.793 + delta_h -0 kJ TlCl - TlCl = Tl+ + Cl- - log_k -3.74 - delta_h 41 kJ + TlCl = Tl+ + Cl- + log_k -3.74 + delta_h 41 kJ ZnCl2 - ZnCl2 = Zn+2 + 2 Cl- - log_k 7.05 - delta_h -72.5 kJ + ZnCl2 = Zn+2 + 2 Cl- + log_k 7.05 + delta_h -72.5 kJ Zn2(OH)3Cl - Zn2(OH)3Cl + 3 H+ = 2 Zn+2 + 3 H2O + Cl- - log_k 15.191 - delta_h -0 kJ + Zn2(OH)3Cl + 3 H+ = 2 Zn+2 + 3 H2O + Cl- + log_k 15.191 + delta_h -0 kJ Zn5(OH)8Cl2 - Zn5(OH)8Cl2 + 8 H+ = 5 Zn+2 + 8 H2O + 2 Cl- - log_k 38.5 - delta_h -0 kJ + Zn5(OH)8Cl2 + 8 H+ = 5 Zn+2 + 8 H2O + 2 Cl- + log_k 38.5 + delta_h -0 kJ CdCl2 - CdCl2 = Cd+2 + 2 Cl- - log_k -0.6588 - delta_h -18.58 kJ + CdCl2 = Cd+2 + 2 Cl- + log_k -0.6588 + delta_h -18.58 kJ CdCl2:1H2O - CdCl2:H2O = Cd+2 + 2 Cl- + H2O - log_k -1.6932 - delta_h -7.47 kJ + CdCl2:H2O = Cd+2 + 2 Cl- + H2O + log_k -1.6932 + delta_h -7.47 kJ CdCl2:2.5H2O - CdCl2:2.5H2O = Cd+2 + 2 Cl- + 2.5 H2O - log_k -1.913 - delta_h 7.2849 kJ + CdCl2:2.5H2O = Cd+2 + 2 Cl- + 2.5 H2O + log_k -1.913 + delta_h 7.2849 kJ CdOHCl - CdOHCl + H+ = Cd+2 + H2O + Cl- - log_k 3.5373 - delta_h -30.93 kJ + CdOHCl + H+ = Cd+2 + H2O + Cl- + log_k 3.5373 + delta_h -30.93 kJ Calomel - Hg2Cl2 = Hg2+2 + 2 Cl- - log_k -17.91 - delta_h 92 kJ + Hg2Cl2 = Hg2+2 + 2 Cl- + log_k -17.91 + delta_h 92 kJ HgCl2 - HgCl2 + 2 H2O = Hg(OH)2 + 2 Cl- + 2 H+ - log_k -21.2621 - delta_h 107.82 kJ + HgCl2 + 2 H2O = Hg(OH)2 + 2 Cl- + 2 H+ + log_k -21.2621 + delta_h 107.82 kJ Nantokite - CuCl = Cu+ + Cl- - log_k -6.73 - delta_h 42.662 kJ + CuCl = Cu+ + Cl- + log_k -6.73 + delta_h 42.662 kJ Melanothallite - CuCl2 = Cu+2 + 2 Cl- - log_k 6.2572 - delta_h -63.407 kJ + CuCl2 = Cu+2 + 2 Cl- + log_k 6.2572 + delta_h -63.407 kJ Atacamite - Cu2(OH)3Cl + 3 H+ = 2 Cu+2 + 3 H2O + Cl- - log_k 7.391 - delta_h -93.43 kJ + Cu2(OH)3Cl + 3 H+ = 2 Cu+2 + 3 H2O + Cl- + log_k 7.391 + delta_h -93.43 kJ Cerargyrite - AgCl = Ag+ + Cl- - log_k -9.75 - delta_h 65.2 kJ + AgCl = Ag+ + Cl- + log_k -9.75 + delta_h 65.2 kJ CoCl2 - CoCl2 = Co+2 + 2 Cl- - log_k 8.2672 - delta_h -79.815 kJ + CoCl2 = Co+2 + 2 Cl- + log_k 8.2672 + delta_h -79.815 kJ CoCl2:6H2O - CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O - log_k 2.5365 - delta_h 8.0598 kJ + CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O + log_k 2.5365 + delta_h 8.0598 kJ (Co(NH3)6)Cl3 - (Co(NH3)6)Cl3 + 6 H+ = Co+3 + 6 NH4+ + 3 Cl- - log_k 20.0317 - delta_h -33.1 kJ + (Co(NH3)6)Cl3 + 6 H+ = Co+3 + 6 NH4+ + 3 Cl- + log_k 20.0317 + delta_h -33.1 kJ (Co(NH3)5OH2)Cl3 - (Co(NH3)5OH2)Cl3 + 5 H+ = Co+3 + 5 NH4+ + 3 Cl- + H2O - log_k 11.7351 - delta_h -25.37 kJ + (Co(NH3)5OH2)Cl3 + 5 H+ = Co+3 + 5 NH4+ + 3 Cl- + H2O + log_k 11.7351 + delta_h -25.37 kJ (Co(NH3)5Cl)Cl2 - (Co(NH3)5Cl)Cl2 + 5 H+ = Co+3 + 5 NH4+ + 3 Cl- - log_k 4.5102 - delta_h -10.74 kJ + (Co(NH3)5Cl)Cl2 + 5 H+ = Co+3 + 5 NH4+ + 3 Cl- + log_k 4.5102 + delta_h -10.74 kJ Fe(OH)2.7Cl.3 - Fe(OH)2.7Cl.3 + 2.7 H+ = Fe+3 + 2.7 H2O + 0.3 Cl- - log_k -3.04 - delta_h -0 kJ + Fe(OH)2.7Cl.3 + 2.7 H+ = Fe+3 + 2.7 H2O + 0.3 Cl- + log_k -3.04 + delta_h -0 kJ MnCl2:4H2O - MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O - log_k 2.7151 - delta_h -10.83 kJ + MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O + log_k 2.7151 + delta_h -10.83 kJ CrCl2 - CrCl2 = Cr+2 + 2 Cl- - log_k 14.0917 - delta_h -110.76 kJ + CrCl2 = Cr+2 + 2 Cl- + log_k 14.0917 + delta_h -110.76 kJ CrCl3 - CrCl3 + 2 H2O = Cr(OH)2+ + 3 Cl- + 2 H+ - log_k 15.1145 - delta_h -121.08 kJ + CrCl3 + 2 H2O = Cr(OH)2+ + 3 Cl- + 2 H+ + log_k 15.1145 + delta_h -121.08 kJ VCl2 - VCl2 = V+3 + 2 Cl- + e- - log_k 18.8744 - delta_h -141.16 kJ + VCl2 = V+3 + 2 Cl- + e- + log_k 18.8744 + delta_h -141.16 kJ VCl3 - VCl3 = V+3 + 3 Cl- - log_k 23.4326 - delta_h -179.54 kJ + VCl3 = V+3 + 3 Cl- + log_k 23.4326 + delta_h -179.54 kJ VOCl - VOCl + 2 H+ = V+3 + Cl- + H2O - log_k 11.1524 - delta_h -104.91 kJ + VOCl + 2 H+ = V+3 + Cl- + H2O + log_k 11.1524 + delta_h -104.91 kJ VOCl2 - VOCl2 = VO+2 + 2 Cl- - log_k 12.7603 - delta_h -117.76 kJ + VOCl2 = VO+2 + 2 Cl- + log_k 12.7603 + delta_h -117.76 kJ VO2Cl - VO2Cl = VO2+ + Cl- - log_k 2.8413 - delta_h -40.28 kJ + VO2Cl = VO2+ + Cl- + log_k 2.8413 + delta_h -40.28 kJ Halite - NaCl = Na+ + Cl- - log_k 1.6025 - delta_h 3.7 kJ + NaCl = Na+ + Cl- + log_k 1.6025 + delta_h 3.7 kJ SbBr3 - SbBr3 + 3 H2O = Sb(OH)3 + 3 Br- + 3 H+ - log_k 0.9689 - delta_h -20.94 kJ + SbBr3 + 3 H2O = Sb(OH)3 + 3 Br- + 3 H+ + log_k 0.9689 + delta_h -20.94 kJ SnBr2 - SnBr2 + 2 H2O = Sn(OH)2 + 2 H+ + 2 Br- - log_k -9.5443 - delta_h -0 kJ + SnBr2 + 2 H2O = Sn(OH)2 + 2 H+ + 2 Br- + log_k -9.5443 + delta_h -0 kJ SnBr4 - SnBr4 + 6 H2O = Sn(OH)6-2 + 6 H+ + 4 Br- - log_k -28.8468 - delta_h -0 kJ + SnBr4 + 6 H2O = Sn(OH)6-2 + 6 H+ + 4 Br- + log_k -28.8468 + delta_h -0 kJ PbBr2 - PbBr2 = Pb+2 + 2 Br- - log_k -5.3 - delta_h 35.499 kJ + PbBr2 = Pb+2 + 2 Br- + log_k -5.3 + delta_h 35.499 kJ PbBrF - PbBrF = Pb+2 + Br- + F- - log_k -8.49 - delta_h -0 kJ + PbBrF = Pb+2 + Br- + F- + log_k -8.49 + delta_h -0 kJ TlBr - TlBr = Tl+ + Br- - log_k -5.44 - delta_h 54 kJ + TlBr = Tl+ + Br- + log_k -5.44 + delta_h 54 kJ ZnBr2:2H2O - ZnBr2:2H2O = Zn+2 + 2 Br- + 2 H2O - log_k 5.2005 - delta_h -30.67 kJ + ZnBr2:2H2O = Zn+2 + 2 Br- + 2 H2O + log_k 5.2005 + delta_h -30.67 kJ CdBr2:4H2O - CdBr2:4H2O = Cd+2 + 2 Br- + 4 H2O - log_k -2.425 - delta_h 30.5001 kJ + CdBr2:4H2O = Cd+2 + 2 Br- + 4 H2O + log_k -2.425 + delta_h 30.5001 kJ Hg2Br2 - Hg2Br2 = Hg2+2 + 2 Br- - log_k -22.25 - delta_h 133 kJ + Hg2Br2 = Hg2+2 + 2 Br- + log_k -22.25 + delta_h 133 kJ HgBr2 - HgBr2 + 2 H2O = Hg(OH)2 + 2 Br- + 2 H+ - log_k -25.2734 - delta_h 138.492 kJ + HgBr2 + 2 H2O = Hg(OH)2 + 2 Br- + 2 H+ + log_k -25.2734 + delta_h 138.492 kJ CuBr - CuBr = Cu+ + Br- - log_k -8.3 - delta_h 54.86 kJ + CuBr = Cu+ + Br- + log_k -8.3 + delta_h 54.86 kJ Cu2(OH)3Br - Cu2(OH)3Br + 3 H+ = 2 Cu+2 + 3 H2O + Br- - log_k 7.9085 - delta_h -93.43 kJ + Cu2(OH)3Br + 3 H+ = 2 Cu+2 + 3 H2O + Br- + log_k 7.9085 + delta_h -93.43 kJ Bromyrite - AgBr = Ag+ + Br- - log_k -12.3 - delta_h 84.5 kJ + AgBr = Ag+ + Br- + log_k -12.3 + delta_h 84.5 kJ (Co(NH3)6)Br3 - (Co(NH3)6)Br3 + 6 H+ = Co+3 + 6 NH4+ + 3 Br- - log_k 18.3142 - delta_h -21.1899 kJ + (Co(NH3)6)Br3 + 6 H+ = Co+3 + 6 NH4+ + 3 Br- + log_k 18.3142 + delta_h -21.1899 kJ (Co(NH3)5Cl)Br2 - (Co(NH3)5Cl)Br2 + 5 H+ = Co+3 + 5 NH4+ + Cl- + 2 Br- - log_k 5.0295 - delta_h -6.4 kJ + (Co(NH3)5Cl)Br2 + 5 H+ = Co+3 + 5 NH4+ + Cl- + 2 Br- + log_k 5.0295 + delta_h -6.4 kJ CrBr3 - CrBr3 + 2 H2O = Cr(OH)2+ + 3 Br- + 2 H+ - log_k 19.9086 - delta_h -141.323 kJ + CrBr3 + 2 H2O = Cr(OH)2+ + 3 Br- + 2 H+ + log_k 19.9086 + delta_h -141.323 kJ AsI3 - AsI3 + 3 H2O = H3AsO3 + 3 I- + 3 H+ - log_k 4.2307 - delta_h 3.15 kJ + AsI3 + 3 H2O = H3AsO3 + 3 I- + 3 H+ + log_k 4.2307 + delta_h 3.15 kJ SbI3 - SbI3 + 3 H2O = Sb(OH)3 + 3 H+ + 3 I- - log_k -0.538 - delta_h 13.5896 kJ + SbI3 + 3 H2O = Sb(OH)3 + 3 H+ + 3 I- + log_k -0.538 + delta_h 13.5896 kJ PbI2 - PbI2 = Pb+2 + 2 I- - log_k -8.1 - delta_h 62 kJ + PbI2 = Pb+2 + 2 I- + log_k -8.1 + delta_h 62 kJ TlI - TlI = Tl+ + I- - log_k -7.23 - delta_h 75 kJ + TlI = Tl+ + I- + log_k -7.23 + delta_h 75 kJ ZnI2 - ZnI2 = Zn+2 + 2 I- - log_k 7.3055 - delta_h -58.92 kJ + ZnI2 = Zn+2 + 2 I- + log_k 7.3055 + delta_h -58.92 kJ CdI2 - CdI2 = Cd+2 + 2 I- - log_k -3.5389 - delta_h 13.82 kJ + CdI2 = Cd+2 + 2 I- + log_k -3.5389 + delta_h 13.82 kJ Hg2I2 - Hg2I2 = Hg2+2 + 2 I- - log_k -28.34 - delta_h 163 kJ + Hg2I2 = Hg2+2 + 2 I- + log_k -28.34 + delta_h 163 kJ Coccinite - HgI2 + 2 H2O = Hg(OH)2 + 2 H+ + 2 I- - log_k -34.9525 - delta_h 210.72 kJ + HgI2 + 2 H2O = Hg(OH)2 + 2 H+ + 2 I- + log_k -34.9525 + delta_h 210.72 kJ HgI2:2NH3 - HgI2:2NH3 + 2 H2O = Hg(OH)2 + 2 I- + 2 NH4+ - log_k -16.2293 - delta_h 132.18 kJ + HgI2:2NH3 + 2 H2O = Hg(OH)2 + 2 I- + 2 NH4+ + log_k -16.2293 + delta_h 132.18 kJ HgI2:6NH3 - HgI2:6NH3 + 2 H2O + 4 H+ = Hg(OH)2 + 2 I- + 6 NH4+ - log_k 33.7335 - delta_h -90.3599 kJ + HgI2:6NH3 + 2 H2O + 4 H+ = Hg(OH)2 + 2 I- + 6 NH4+ + log_k 33.7335 + delta_h -90.3599 kJ CuI - CuI = Cu+ + I- - log_k -12 - delta_h 82.69 kJ + CuI = Cu+ + I- + log_k -12 + delta_h 82.69 kJ Iodyrite - AgI = Ag+ + I- - log_k -16.08 - delta_h 110 kJ + AgI = Ag+ + I- + log_k -16.08 + delta_h 110 kJ (Co(NH3)6)I3 - (Co(NH3)6)I3 + 6 H+ = Co+3 + 6 NH4+ + 3 I- - log_k 16.5831 - delta_h -9.6999 kJ + (Co(NH3)6)I3 + 6 H+ = Co+3 + 6 NH4+ + 3 I- + log_k 16.5831 + delta_h -9.6999 kJ (Co(NH3)5Cl)I2 - (Co(NH3)5Cl)I2 + 5 H+ = Co+3 + 5 NH4+ + Cl- + 2 I- - log_k 5.5981 - delta_h 0.66 kJ + (Co(NH3)5Cl)I2 + 5 H+ = Co+3 + 5 NH4+ + Cl- + 2 I- + log_k 5.5981 + delta_h 0.66 kJ CrI3 - CrI3 + 2 H2O = Cr(OH)2+ + 3 I- + 2 H+ - log_k 20.4767 - delta_h -134.419 kJ + CrI3 + 2 H2O = Cr(OH)2+ + 3 I- + 2 H+ + log_k 20.4767 + delta_h -134.419 kJ Cerussite - PbCO3 = Pb+2 + CO3-2 - log_k -13.13 - delta_h 24.79 kJ + PbCO3 = Pb+2 + CO3-2 + log_k -13.13 + delta_h 24.79 kJ Pb2OCO3 - Pb2OCO3 + 2 H+ = 2 Pb+2 + H2O + CO3-2 - log_k -0.5578 - delta_h -40.8199 kJ + Pb2OCO3 + 2 H+ = 2 Pb+2 + H2O + CO3-2 + log_k -0.5578 + delta_h -40.8199 kJ Pb3O2CO3 - Pb3O2CO3 + 4 H+ = 3 Pb+2 + CO3-2 + 2 H2O - log_k 11.02 - delta_h -110.583 kJ + Pb3O2CO3 + 4 H+ = 3 Pb+2 + CO3-2 + 2 H2O + log_k 11.02 + delta_h -110.583 kJ Hydrocerussite - Pb3(OH)2(CO3)2 + 2 H+ = 3 Pb+2 + 2 H2O + 2 CO3-2 - log_k -18.7705 - delta_h -0 kJ + Pb3(OH)2(CO3)2 + 2 H+ = 3 Pb+2 + 2 H2O + 2 CO3-2 + log_k -18.7705 + delta_h -0 kJ Pb10(OH)6O(CO3)6 - Pb10(OH)6O(CO3)6 + 8 H+ = 10 Pb+2 + 6 CO3-2 + 7 H2O - log_k -8.76 - delta_h -0 kJ + Pb10(OH)6O(CO3)6 + 8 H+ = 10 Pb+2 + 6 CO3-2 + 7 H2O + log_k -8.76 + delta_h -0 kJ Tl2CO3 - Tl2CO3 = 2 Tl+ + CO3-2 - log_k -3.8367 - delta_h 35.49 kJ + Tl2CO3 = 2 Tl+ + CO3-2 + log_k -3.8367 + delta_h 35.49 kJ Smithsonite - ZnCO3 = Zn+2 + CO3-2 - log_k -10 - delta_h -15.84 kJ + ZnCO3 = Zn+2 + CO3-2 + log_k -10 + delta_h -15.84 kJ ZnCO3:1H2O - ZnCO3:H2O = Zn+2 + CO3-2 + H2O - log_k -10.26 - delta_h -0 kJ + ZnCO3:H2O = Zn+2 + CO3-2 + H2O + log_k -10.26 + delta_h -0 kJ Otavite - CdCO3 = Cd+2 + CO3-2 - log_k -12 - delta_h -0.55 kJ + CdCO3 = Cd+2 + CO3-2 + log_k -12 + delta_h -0.55 kJ Hg2CO3 - Hg2CO3 = Hg2+2 + CO3-2 - log_k -16.05 - delta_h 45.14 kJ + Hg2CO3 = Hg2+2 + CO3-2 + log_k -16.05 + delta_h 45.14 kJ Hg3O2CO3 - Hg3O2CO3 + 4 H2O = 3 Hg(OH)2 + 2 H+ + CO3-2 - log_k -29.682 - delta_h -0 kJ + Hg3O2CO3 + 4 H2O = 3 Hg(OH)2 + 2 H+ + CO3-2 + log_k -29.682 + delta_h -0 kJ CuCO3 - CuCO3 = Cu+2 + CO3-2 - log_k -11.5 - delta_h -0 kJ + CuCO3 = Cu+2 + CO3-2 + log_k -11.5 + delta_h -0 kJ Malachite - Cu2(OH)2CO3 + 2 H+ = 2 Cu+2 + 2 H2O + CO3-2 - log_k -5.306 - delta_h 76.38 kJ + Cu2(OH)2CO3 + 2 H+ = 2 Cu+2 + 2 H2O + CO3-2 + log_k -5.306 + delta_h 76.38 kJ Azurite - Cu3(OH)2(CO3)2 + 2 H+ = 3 Cu+2 + 2 H2O + 2 CO3-2 - log_k -16.906 - delta_h -95.22 kJ + Cu3(OH)2(CO3)2 + 2 H+ = 3 Cu+2 + 2 H2O + 2 CO3-2 + log_k -16.906 + delta_h -95.22 kJ Ag2CO3 - Ag2CO3 = 2 Ag+ + CO3-2 - log_k -11.09 - delta_h 42.15 kJ + Ag2CO3 = 2 Ag+ + CO3-2 + log_k -11.09 + delta_h 42.15 kJ NiCO3 - NiCO3 = Ni+2 + CO3-2 - log_k -6.87 - delta_h -41.589 kJ + NiCO3 = Ni+2 + CO3-2 + log_k -6.87 + delta_h -41.589 kJ CoCO3 - CoCO3 = Co+2 + CO3-2 - log_k -9.98 - delta_h -12.7612 kJ + CoCO3 = Co+2 + CO3-2 + log_k -9.98 + delta_h -12.7612 kJ Siderite - FeCO3 = Fe+2 + CO3-2 - log_k -10.24 - delta_h -16 kJ + FeCO3 = Fe+2 + CO3-2 + log_k -10.24 + delta_h -16 kJ Rhodochrosite - MnCO3 = Mn+2 + CO3-2 - log_k -10.58 - delta_h -1.88 kJ + MnCO3 = Mn+2 + CO3-2 + log_k -10.58 + delta_h -1.88 kJ Rutherfordine - UO2CO3 = UO2+2 + CO3-2 - log_k -14.5 - delta_h -3.03 kJ + UO2CO3 = UO2+2 + CO3-2 + log_k -14.5 + delta_h -3.03 kJ Artinite - MgCO3:Mg(OH)2:3H2O + 2 H+ = 2 Mg+2 + CO3-2 + 5 H2O - log_k 9.6 - delta_h -120.257 kJ + MgCO3:Mg(OH)2:3H2O + 2 H+ = 2 Mg+2 + CO3-2 + 5 H2O + log_k 9.6 + delta_h -120.257 kJ Hydromagnesite - Mg5(CO3)4(OH)2:4H2O + 2 H+ = 5 Mg+2 + 4 CO3-2 + 6 H2O - log_k -8.766 - delta_h -218.447 kJ + Mg5(CO3)4(OH)2:4H2O + 2 H+ = 5 Mg+2 + 4 CO3-2 + 6 H2O + log_k -8.766 + delta_h -218.447 kJ Magnesite - MgCO3 = Mg+2 + CO3-2 - log_k -7.46 - delta_h 20 kJ + MgCO3 = Mg+2 + CO3-2 + log_k -7.46 + delta_h 20 kJ Nesquehonite - MgCO3:3H2O = Mg+2 + CO3-2 + 3 H2O - log_k -4.67 - delta_h -24.2212 kJ + MgCO3:3H2O = Mg+2 + CO3-2 + 3 H2O + log_k -4.67 + delta_h -24.2212 kJ Aragonite - CaCO3 = Ca+2 + CO3-2 - log_k -8.3 - delta_h -12 kJ + CaCO3 = Ca+2 + CO3-2 + log_k -8.3 + delta_h -12 kJ Calcite - CaCO3 = Ca+2 + CO3-2 - log_k -8.48 - delta_h -8 kJ + CaCO3 = Ca+2 + CO3-2 + log_k -8.48 + delta_h -8 kJ Dolomite(ordered) - CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 - log_k -17.09 - delta_h -39.5 kJ + CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + log_k -17.09 + delta_h -39.5 kJ Dolomite(disordered) - CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 - log_k -16.54 - delta_h -46.4 kJ + CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + log_k -16.54 + delta_h -46.4 kJ Huntite - CaMg3(CO3)4 = 3 Mg+2 + Ca+2 + 4 CO3-2 - log_k -29.968 - delta_h -107.78 kJ + CaMg3(CO3)4 = 3 Mg+2 + Ca+2 + 4 CO3-2 + log_k -29.968 + delta_h -107.78 kJ Strontianite - SrCO3 = Sr+2 + CO3-2 - log_k -9.27 - delta_h -0 kJ + SrCO3 = Sr+2 + CO3-2 + log_k -9.27 + delta_h -0 kJ Witherite - BaCO3 = Ba+2 + CO3-2 - log_k -8.57 - delta_h 4 kJ + BaCO3 = Ba+2 + CO3-2 + log_k -8.57 + delta_h 4 kJ Thermonatrite - Na2CO3:H2O = 2 Na+ + CO3-2 + H2O - log_k 0.637 - delta_h -10.4799 kJ + Na2CO3:H2O = 2 Na+ + CO3-2 + H2O + log_k 0.637 + delta_h -10.4799 kJ TlNO3 - TlNO3 = Tl+ + NO3- - log_k -1.6127 - delta_h 42.44 kJ + TlNO3 = Tl+ + NO3- + log_k -1.6127 + delta_h 42.44 kJ Zn(NO3)2:6H2O - Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O - log_k 3.3153 - delta_h 24.5698 kJ + Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O + log_k 3.3153 + delta_h 24.5698 kJ Cu2(OH)3NO3 - Cu2(OH)3NO3 + 3 H+ = 2 Cu+2 + 3 H2O + NO3- - log_k 9.251 - delta_h -72.5924 kJ + Cu2(OH)3NO3 + 3 H+ = 2 Cu+2 + 3 H2O + NO3- + log_k 9.251 + delta_h -72.5924 kJ (Co(NH3)6)(NO3)3 - (Co(NH3)6)(NO3)3 + 6 H+ = Co+3 + 6 NH4+ + 3 NO3- - log_k 17.9343 - delta_h 1.59 kJ + (Co(NH3)6)(NO3)3 + 6 H+ = Co+3 + 6 NH4+ + 3 NO3- + log_k 17.9343 + delta_h 1.59 kJ (Co(NH3)5Cl)(NO3)2 - (Co(NH3)5Cl)(NO3)2 + 5 H+ = Co+3 + 5 NH4+ + Cl- + 2 NO3- - log_k 6.2887 - delta_h 6.4199 kJ + (Co(NH3)5Cl)(NO3)2 + 5 H+ = Co+3 + 5 NH4+ + Cl- + 2 NO3- + log_k 6.2887 + delta_h 6.4199 kJ UO2(NO3)2 - UO2(NO3)2 = UO2+2 + 2 NO3- - log_k 12.1476 - delta_h -83.3999 kJ + UO2(NO3)2 = UO2+2 + 2 NO3- + log_k 12.1476 + delta_h -83.3999 kJ UO2(NO3)2:2H2O - UO2(NO3)2:2H2O = UO2+2 + 2 NO3- + 2 H2O - log_k 4.851 - delta_h -25.355 kJ + UO2(NO3)2:2H2O = UO2+2 + 2 NO3- + 2 H2O + log_k 4.851 + delta_h -25.355 kJ UO2(NO3)2:3H2O - UO2(NO3)2:3H2O = UO2+2 + 2 NO3- + 3 H2O - log_k 3.39 - delta_h -9.1599 kJ + UO2(NO3)2:3H2O = UO2+2 + 2 NO3- + 3 H2O + log_k 3.39 + delta_h -9.1599 kJ UO2(NO3)2:6H2O - UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 H2O - log_k 2.0464 - delta_h 20.8201 kJ + UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 H2O + log_k 2.0464 + delta_h 20.8201 kJ Pb(BO2)2 - Pb(BO2)2 + 2 H2O + 2 H+ = Pb+2 + 2 H3BO3 - log_k 6.5192 - delta_h -15.6119 kJ + Pb(BO2)2 + 2 H2O + 2 H+ = Pb+2 + 2 H3BO3 + log_k 6.5192 + delta_h -15.6119 kJ Zn(BO2)2 - Zn(BO2)2 + 2 H2O + 2 H+ = Zn+2 + 2 H3BO3 - log_k 8.29 - delta_h -0 kJ + Zn(BO2)2 + 2 H2O + 2 H+ = Zn+2 + 2 H3BO3 + log_k 8.29 + delta_h -0 kJ Cd(BO2)2 - Cd(BO2)2 + 2 H2O + 2 H+ = Cd+2 + 2 H3BO3 - log_k 9.84 - delta_h -0 kJ + Cd(BO2)2 + 2 H2O + 2 H+ = Cd+2 + 2 H3BO3 + log_k 9.84 + delta_h -0 kJ Co(BO2)2 - Co(BO2)2 + 2 H2O + 2 H+ = Co+2 + 2 H3BO3 - log_k 27.0703 - delta_h -0 kJ + Co(BO2)2 + 2 H2O + 2 H+ = Co+2 + 2 H3BO3 + log_k 27.0703 + delta_h -0 kJ SnSO4 - SnSO4 + 2 H2O = Sn(OH)2 + 2 H+ + SO4-2 - log_k -56.9747 - delta_h -0 kJ + SnSO4 + 2 H2O = Sn(OH)2 + 2 H+ + SO4-2 + log_k -56.9747 + delta_h -0 kJ Sn(SO4)2 - Sn(SO4)2 + 6 H2O = Sn(OH)6-2 + 6 H+ + 2 SO4-2 - log_k -15.2123 - delta_h -0 kJ + Sn(SO4)2 + 6 H2O = Sn(OH)6-2 + 6 H+ + 2 SO4-2 + log_k -15.2123 + delta_h -0 kJ Larnakite - PbO:PbSO4 + 2 H+ = 2 Pb+2 + SO4-2 + H2O - log_k -0.4344 - delta_h -21.83 kJ + PbO:PbSO4 + 2 H+ = 2 Pb+2 + SO4-2 + H2O + log_k -0.4344 + delta_h -21.83 kJ Pb3O2SO4 - Pb3O2SO4 + 4 H+ = 3 Pb+2 + SO4-2 + 2 H2O - log_k 10.6864 - delta_h -79.14 kJ + Pb3O2SO4 + 4 H+ = 3 Pb+2 + SO4-2 + 2 H2O + log_k 10.6864 + delta_h -79.14 kJ Pb4O3SO4 - Pb4O3SO4 + 6 H+ = 4 Pb+2 + SO4-2 + 3 H2O - log_k 21.8772 - delta_h -136.45 kJ + Pb4O3SO4 + 6 H+ = 4 Pb+2 + SO4-2 + 3 H2O + log_k 21.8772 + delta_h -136.45 kJ Anglesite - PbSO4 = Pb+2 + SO4-2 - log_k -7.79 - delta_h 12 kJ + PbSO4 = Pb+2 + SO4-2 + log_k -7.79 + delta_h 12 kJ Pb4(OH)6SO4 - Pb4(OH)6SO4 + 6 H+ = 4 Pb+2 + SO4-2 + 6 H2O - log_k 21.1 - delta_h -0 kJ + Pb4(OH)6SO4 + 6 H+ = 4 Pb+2 + SO4-2 + 6 H2O + log_k 21.1 + delta_h -0 kJ AlOHSO4 - AlOHSO4 + H+ = Al+3 + SO4-2 + H2O - log_k -3.23 - delta_h -0 kJ + AlOHSO4 + H+ = Al+3 + SO4-2 + H2O + log_k -3.23 + delta_h -0 kJ Al4(OH)10SO4 - Al4(OH)10SO4 + 10 H+ = 4 Al+3 + SO4-2 + 10 H2O - log_k 22.7 - delta_h -0 kJ + Al4(OH)10SO4 + 10 H+ = 4 Al+3 + SO4-2 + 10 H2O + log_k 22.7 + delta_h -0 kJ Tl2SO4 - Tl2SO4 = 2 Tl+ + SO4-2 - log_k -3.7868 - delta_h 33.1799 kJ + Tl2SO4 = 2 Tl+ + SO4-2 + log_k -3.7868 + delta_h 33.1799 kJ Zn2(OH)2SO4 - Zn2(OH)2SO4 + 2 H+ = 2 Zn+2 + 2 H2O + SO4-2 - log_k 7.5 - delta_h -0 kJ + Zn2(OH)2SO4 + 2 H+ = 2 Zn+2 + 2 H2O + SO4-2 + log_k 7.5 + delta_h -0 kJ Zn4(OH)6SO4 - Zn4(OH)6SO4 + 6 H+ = 4 Zn+2 + 6 H2O + SO4-2 - log_k 28.4 - delta_h -0 kJ + Zn4(OH)6SO4 + 6 H+ = 4 Zn+2 + 6 H2O + SO4-2 + log_k 28.4 + delta_h -0 kJ Zn3O(SO4)2 - Zn3O(SO4)2 + 2 H+ = 3 Zn+2 + 2 SO4-2 + H2O - log_k 18.9135 - delta_h -258.08 kJ + Zn3O(SO4)2 + 2 H+ = 3 Zn+2 + 2 SO4-2 + H2O + log_k 18.9135 + delta_h -258.08 kJ Zincosite - ZnSO4 = Zn+2 + SO4-2 - log_k 3.9297 - delta_h -82.586 kJ + ZnSO4 = Zn+2 + SO4-2 + log_k 3.9297 + delta_h -82.586 kJ ZnSO4:1H2O - ZnSO4:H2O = Zn+2 + SO4-2 + H2O - log_k -0.638 - delta_h -44.0699 kJ + ZnSO4:H2O = Zn+2 + SO4-2 + H2O + log_k -0.638 + delta_h -44.0699 kJ Bianchite - ZnSO4:6H2O = Zn+2 + SO4-2 + 6 H2O - log_k -1.765 - delta_h -0.6694 kJ + ZnSO4:6H2O = Zn+2 + SO4-2 + 6 H2O + log_k -1.765 + delta_h -0.6694 kJ Goslarite - ZnSO4:7H2O = Zn+2 + SO4-2 + 7 H2O - log_k -2.0112 - delta_h 14.21 kJ + ZnSO4:7H2O = Zn+2 + SO4-2 + 7 H2O + log_k -2.0112 + delta_h 14.21 kJ Cd3(OH)4SO4 - Cd3(OH)4SO4 + 4 H+ = 3 Cd+2 + 4 H2O + SO4-2 - log_k 22.56 - delta_h -0 kJ + Cd3(OH)4SO4 + 4 H+ = 3 Cd+2 + 4 H2O + SO4-2 + log_k 22.56 + delta_h -0 kJ Cd3(OH)2(SO4)2 - Cd3(OH)2(SO4)2 + 2 H+ = 3 Cd+2 + 2 H2O + 2 SO4-2 - log_k 6.71 - delta_h -0 kJ + Cd3(OH)2(SO4)2 + 2 H+ = 3 Cd+2 + 2 H2O + 2 SO4-2 + log_k 6.71 + delta_h -0 kJ Cd4(OH)6SO4 - Cd4(OH)6SO4 + 6 H+ = 4 Cd+2 + 6 H2O + SO4-2 - log_k 28.4 - delta_h -0 kJ + Cd4(OH)6SO4 + 6 H+ = 4 Cd+2 + 6 H2O + SO4-2 + log_k 28.4 + delta_h -0 kJ CdSO4 - CdSO4 = Cd+2 + SO4-2 - log_k -0.1722 - delta_h -51.98 kJ + CdSO4 = Cd+2 + SO4-2 + log_k -0.1722 + delta_h -51.98 kJ CdSO4:1H2O - CdSO4:H2O = Cd+2 + SO4-2 + H2O - log_k -1.7261 - delta_h -31.5399 kJ + CdSO4:H2O = Cd+2 + SO4-2 + H2O + log_k -1.7261 + delta_h -31.5399 kJ CdSO4:2.67H2O - CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67 H2O - log_k -1.873 - delta_h -17.9912 kJ + CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67 H2O + log_k -1.873 + delta_h -17.9912 kJ Hg2SO4 - Hg2SO4 = Hg2+2 + SO4-2 - log_k -6.13 - delta_h 5.4 kJ + Hg2SO4 = Hg2+2 + SO4-2 + log_k -6.13 + delta_h 5.4 kJ HgSO4 - HgSO4 + 2 H2O = Hg(OH)2 + SO4-2 + 2 H+ - log_k -9.4189 - delta_h 14.6858 kJ + HgSO4 + 2 H2O = Hg(OH)2 + SO4-2 + 2 H+ + log_k -9.4189 + delta_h 14.6858 kJ Cu2SO4 - Cu2SO4 = 2 Cu+ + SO4-2 - log_k -1.95 - delta_h -19.079 kJ + Cu2SO4 = 2 Cu+ + SO4-2 + log_k -1.95 + delta_h -19.079 kJ Antlerite - Cu3(OH)4SO4 + 4 H+ = 3 Cu+2 + 4 H2O + SO4-2 - log_k 8.788 - delta_h -0 kJ + Cu3(OH)4SO4 + 4 H+ = 3 Cu+2 + 4 H2O + SO4-2 + log_k 8.788 + delta_h -0 kJ Brochantite - Cu4(OH)6SO4 + 6 H+ = 4 Cu+2 + 6 H2O + SO4-2 - log_k 15.222 - delta_h -202.86 kJ + Cu4(OH)6SO4 + 6 H+ = 4 Cu+2 + 6 H2O + SO4-2 + log_k 15.222 + delta_h -202.86 kJ Langite - Cu4(OH)6SO4:H2O + 6 H+ = 4 Cu+2 + 7 H2O + SO4-2 - log_k 17.4886 - delta_h -165.55 kJ + Cu4(OH)6SO4:H2O + 6 H+ = 4 Cu+2 + 7 H2O + SO4-2 + log_k 17.4886 + delta_h -165.55 kJ CuOCuSO4 - CuOCuSO4 + 2 H+ = 2 Cu+2 + H2O + SO4-2 - log_k 10.3032 - delta_h -137.777 kJ + CuOCuSO4 + 2 H+ = 2 Cu+2 + H2O + SO4-2 + log_k 10.3032 + delta_h -137.777 kJ CuSO4 - CuSO4 = Cu+2 + SO4-2 - log_k 2.9395 - delta_h -73.04 kJ + CuSO4 = Cu+2 + SO4-2 + log_k 2.9395 + delta_h -73.04 kJ Chalcanthite - CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O - log_k -2.64 - delta_h 6.025 kJ + CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O + log_k -2.64 + delta_h 6.025 kJ Ag2SO4 - Ag2SO4 = 2 Ag+ + SO4-2 - log_k -4.82 - delta_h 17 kJ + Ag2SO4 = 2 Ag+ + SO4-2 + log_k -4.82 + delta_h 17 kJ Ni4(OH)6SO4 - Ni4(OH)6SO4 + 6 H+ = 4 Ni+2 + SO4-2 + 6 H2O - log_k 32 - delta_h -0 kJ + Ni4(OH)6SO4 + 6 H+ = 4 Ni+2 + SO4-2 + 6 H2O + log_k 32 + delta_h -0 kJ Retgersite - NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O - log_k -2.04 - delta_h 4.6024 kJ + NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O + log_k -2.04 + delta_h 4.6024 kJ Morenosite - NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O - log_k -2.1449 - delta_h 12.1802 kJ + NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O + log_k -2.1449 + delta_h 12.1802 kJ CoSO4 - CoSO4 = Co+2 + SO4-2 - log_k 2.8024 - delta_h -79.277 kJ + CoSO4 = Co+2 + SO4-2 + log_k 2.8024 + delta_h -79.277 kJ CoSO4:6H2O - CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O - log_k -2.4726 - delta_h 1.0801 kJ + CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O + log_k -2.4726 + delta_h 1.0801 kJ Melanterite - FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O - log_k -2.209 - delta_h 20.5 kJ + FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O + log_k -2.209 + delta_h 20.5 kJ Fe2(SO4)3 - Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2 - log_k -3.7343 - delta_h -242.028 kJ + Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2 + log_k -3.7343 + delta_h -242.028 kJ H-Jarosite - (H3O)Fe3(SO4)2(OH)6 + 5 H+ = 3 Fe+3 + 2 SO4-2 + 7 H2O - log_k -12.1 - delta_h -230.748 kJ + (H3O)Fe3(SO4)2(OH)6 + 5 H+ = 3 Fe+3 + 2 SO4-2 + 7 H2O + log_k -12.1 + delta_h -230.748 kJ Na-Jarosite - NaFe3(SO4)2(OH)6 + 6 H+ = Na+ + 3 Fe+3 + 2 SO4-2 + 6 H2O - log_k -11.2 - delta_h -151.377 kJ + NaFe3(SO4)2(OH)6 + 6 H+ = Na+ + 3 Fe+3 + 2 SO4-2 + 6 H2O + log_k -11.2 + delta_h -151.377 kJ K-Jarosite - KFe3(SO4)2(OH)6 + 6 H+ = K+ + 3 Fe+3 + 2 SO4-2 + 6 H2O - log_k -14.8 - delta_h -130.875 kJ + KFe3(SO4)2(OH)6 + 6 H+ = K+ + 3 Fe+3 + 2 SO4-2 + 6 H2O + log_k -14.8 + delta_h -130.875 kJ MnSO4 - MnSO4 = Mn+2 + SO4-2 - log_k 2.5831 - delta_h -64.8401 kJ + MnSO4 = Mn+2 + SO4-2 + log_k 2.5831 + delta_h -64.8401 kJ Mn2(SO4)3 - Mn2(SO4)3 = 2 Mn+3 + 3 SO4-2 - log_k -5.711 - delta_h -163.427 kJ + Mn2(SO4)3 = 2 Mn+3 + 3 SO4-2 + log_k -5.711 + delta_h -163.427 kJ VOSO4 - VOSO4 = VO+2 + SO4-2 - log_k 3.6097 - delta_h -86.7401 kJ + VOSO4 = VO+2 + SO4-2 + log_k 3.6097 + delta_h -86.7401 kJ Epsomite - MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O - log_k -2.1265 - delta_h 11.5601 kJ + MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O + log_k -2.1265 + delta_h 11.5601 kJ Anhydrite - CaSO4 = Ca+2 + SO4-2 - log_k -4.36 - delta_h -7.2 kJ + CaSO4 = Ca+2 + SO4-2 + log_k -4.36 + delta_h -7.2 kJ Gypsum - CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O - log_k -4.61 - delta_h 1 kJ + CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O + log_k -4.61 + delta_h 1 kJ Celestite - SrSO4 = Sr+2 + SO4-2 - log_k -6.62 - delta_h 2 kJ + SrSO4 = Sr+2 + SO4-2 + log_k -6.62 + delta_h 2 kJ Barite - BaSO4 = Ba+2 + SO4-2 - log_k -9.98 - delta_h 23 kJ + BaSO4 = Ba+2 + SO4-2 + log_k -9.98 + delta_h 23 kJ Mirabilite - Na2SO4:10H2O = 2 Na+ + SO4-2 + 10 H2O - log_k -1.114 - delta_h 79.4416 kJ + Na2SO4:10H2O = 2 Na+ + SO4-2 + 10 H2O + log_k -1.114 + delta_h 79.4416 kJ Thenardite - Na2SO4 = 2 Na+ + SO4-2 - log_k 0.3217 - delta_h -9.121 kJ + Na2SO4 = 2 Na+ + SO4-2 + log_k 0.3217 + delta_h -9.121 kJ K-Alum - KAl(SO4)2:12H2O = K+ + Al+3 + 2 SO4-2 + 12 H2O - log_k -5.17 - delta_h 30.2085 kJ + KAl(SO4)2:12H2O = K+ + Al+3 + 2 SO4-2 + 12 H2O + log_k -5.17 + delta_h 30.2085 kJ Alunite - KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O - log_k -1.4 - delta_h -210 kJ + KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O + log_k -1.4 + delta_h -210 kJ (NH4)2CrO4 - (NH4)2CrO4 = CrO4-2 + 2 NH4+ - log_k 0.4046 - delta_h 9.163 kJ + (NH4)2CrO4 = CrO4-2 + 2 NH4+ + log_k 0.4046 + delta_h 9.163 kJ PbCrO4 - PbCrO4 = Pb+2 + CrO4-2 - log_k -12.6 - delta_h 44.18 kJ + PbCrO4 = Pb+2 + CrO4-2 + log_k -12.6 + delta_h 44.18 kJ Tl2CrO4 - Tl2CrO4 = 2 Tl+ + CrO4-2 - log_k -12.01 - delta_h 74.27 kJ + Tl2CrO4 = 2 Tl+ + CrO4-2 + log_k -12.01 + delta_h 74.27 kJ Hg2CrO4 - Hg2CrO4 = Hg2+2 + CrO4-2 - log_k -8.7 - delta_h -0 kJ + Hg2CrO4 = Hg2+2 + CrO4-2 + log_k -8.7 + delta_h -0 kJ CuCrO4 - CuCrO4 = Cu+2 + CrO4-2 - log_k -5.44 - delta_h -0 kJ + CuCrO4 = Cu+2 + CrO4-2 + log_k -5.44 + delta_h -0 kJ Ag2CrO4 - Ag2CrO4 = 2 Ag+ + CrO4-2 - log_k -11.59 - delta_h 62 kJ + Ag2CrO4 = 2 Ag+ + CrO4-2 + log_k -11.59 + delta_h 62 kJ MgCrO4 - MgCrO4 = CrO4-2 + Mg+2 - log_k 5.3801 - delta_h -88.9518 kJ + MgCrO4 = CrO4-2 + Mg+2 + log_k 5.3801 + delta_h -88.9518 kJ CaCrO4 - CaCrO4 = Ca+2 + CrO4-2 - log_k -2.2657 - delta_h -26.945 kJ + CaCrO4 = Ca+2 + CrO4-2 + log_k -2.2657 + delta_h -26.945 kJ SrCrO4 - SrCrO4 = Sr+2 + CrO4-2 - log_k -4.65 - delta_h -10.1253 kJ + SrCrO4 = Sr+2 + CrO4-2 + log_k -4.65 + delta_h -10.1253 kJ BaCrO4 - BaCrO4 = Ba+2 + CrO4-2 - log_k -9.67 - delta_h 33 kJ + BaCrO4 = Ba+2 + CrO4-2 + log_k -9.67 + delta_h 33 kJ Li2CrO4 - Li2CrO4 = CrO4-2 + 2 Li+ - log_k 4.8568 - delta_h -45.2792 kJ + Li2CrO4 = CrO4-2 + 2 Li+ + log_k 4.8568 + delta_h -45.2792 kJ Na2CrO4 - Na2CrO4 = CrO4-2 + 2 Na+ - log_k 2.9302 - delta_h -19.6301 kJ + Na2CrO4 = CrO4-2 + 2 Na+ + log_k 2.9302 + delta_h -19.6301 kJ Na2Cr2O7 - Na2Cr2O7 + H2O = 2 CrO4-2 + 2 Na+ + 2 H+ - log_k -9.8953 - delta_h 22.1961 kJ + Na2Cr2O7 + H2O = 2 CrO4-2 + 2 Na+ + 2 H+ + log_k -9.8953 + delta_h 22.1961 kJ K2CrO4 - K2CrO4 = CrO4-2 + 2 K+ - log_k -0.5134 - delta_h 18.2699 kJ + K2CrO4 = CrO4-2 + 2 K+ + log_k -0.5134 + delta_h 18.2699 kJ K2Cr2O7 - K2Cr2O7 + H2O = 2 CrO4-2 + 2 K+ + 2 H+ - log_k -17.2424 - delta_h 80.7499 kJ + K2Cr2O7 + H2O = 2 CrO4-2 + 2 K+ + 2 H+ + log_k -17.2424 + delta_h 80.7499 kJ Hg2SeO3 - Hg2SeO3 + H+ = Hg2+2 + HSeO3- - log_k -4.657 - delta_h -0 kJ + Hg2SeO3 + H+ = Hg2+2 + HSeO3- + log_k -4.657 + delta_h -0 kJ HgSeO3 - HgSeO3 + 2 H2O = Hg(OH)2 + H+ + HSeO3- - log_k -12.43 - delta_h -0 kJ + HgSeO3 + 2 H2O = Hg(OH)2 + H+ + HSeO3- + log_k -12.43 + delta_h -0 kJ Ag2SeO3 - Ag2SeO3 + H+ = 2 Ag+ + HSeO3- - log_k -7.15 - delta_h 39.68 kJ + Ag2SeO3 + H+ = 2 Ag+ + HSeO3- + log_k -7.15 + delta_h 39.68 kJ CuSeO3:2H2O - CuSeO3:2H2O + H+ = Cu+2 + HSeO3- + 2 H2O - log_k 0.5116 - delta_h -36.861 kJ + CuSeO3:2H2O + H+ = Cu+2 + HSeO3- + 2 H2O + log_k 0.5116 + delta_h -36.861 kJ NiSeO3:2H2O - NiSeO3:2H2O + H+ = HSeO3- + Ni+2 + 2 H2O - log_k 2.8147 - delta_h -31.0034 kJ + NiSeO3:2H2O + H+ = HSeO3- + Ni+2 + 2 H2O + log_k 2.8147 + delta_h -31.0034 kJ CoSeO3 - CoSeO3 + H+ = Co+2 + HSeO3- - log_k 1.32 - delta_h -0 kJ + CoSeO3 + H+ = Co+2 + HSeO3- + log_k 1.32 + delta_h -0 kJ Fe2(SeO3)3:2H2O - Fe2(SeO3)3:2H2O + 3 H+ = 3 HSeO3- + 2 Fe+3 + 2 H2O - log_k -20.6262 - delta_h -0 kJ + Fe2(SeO3)3:2H2O + 3 H+ = 3 HSeO3- + 2 Fe+3 + 2 H2O + log_k -20.6262 + delta_h -0 kJ Fe2(OH)4SeO3 - Fe2(OH)4SeO3 + 5 H+ = HSeO3- + 2 Fe+3 + 4 H2O - log_k 1.5539 - delta_h -0 kJ + Fe2(OH)4SeO3 + 5 H+ = HSeO3- + 2 Fe+3 + 4 H2O + log_k 1.5539 + delta_h -0 kJ MnSeO3 - MnSeO3 + H+ = Mn+2 + HSeO3- - log_k 1.13 - delta_h -0 kJ + MnSeO3 + H+ = Mn+2 + HSeO3- + log_k 1.13 + delta_h -0 kJ MnSeO3:2H2O - MnSeO3:2H2O + H+ = HSeO3- + Mn+2 + 2 H2O - log_k 0.9822 - delta_h 8.4935 kJ + MnSeO3:2H2O + H+ = HSeO3- + Mn+2 + 2 H2O + log_k 0.9822 + delta_h 8.4935 kJ MgSeO3:6H2O - MgSeO3:6H2O + H+ = Mg+2 + HSeO3- + 6 H2O - log_k 3.0554 - delta_h 5.23 kJ + MgSeO3:6H2O + H+ = Mg+2 + HSeO3- + 6 H2O + log_k 3.0554 + delta_h 5.23 kJ CaSeO3:2H2O - CaSeO3:2H2O + H+ = HSeO3- + Ca+2 + 2 H2O - log_k 2.8139 - delta_h -19.4556 kJ + CaSeO3:2H2O + H+ = HSeO3- + Ca+2 + 2 H2O + log_k 2.8139 + delta_h -19.4556 kJ SrSeO3 - SrSeO3 + H+ = Sr+2 + HSeO3- - log_k 2.3 - delta_h -0 kJ + SrSeO3 + H+ = Sr+2 + HSeO3- + log_k 2.3 + delta_h -0 kJ BaSeO3 - BaSeO3 + H+ = Ba+2 + HSeO3- - log_k 1.83 - delta_h 11.98 kJ + BaSeO3 + H+ = Ba+2 + HSeO3- + log_k 1.83 + delta_h 11.98 kJ Na2SeO3:5H2O - Na2SeO3:5H2O + H+ = 2 Na+ + HSeO3- + 5 H2O - log_k 10.3 - delta_h -0 kJ + Na2SeO3:5H2O + H+ = 2 Na+ + HSeO3- + 5 H2O + log_k 10.3 + delta_h -0 kJ PbSeO4 - PbSeO4 = Pb+2 + SeO4-2 - log_k -6.84 - delta_h 15 kJ + PbSeO4 = Pb+2 + SeO4-2 + log_k -6.84 + delta_h 15 kJ Tl2SeO4 - Tl2SeO4 = 2 Tl+ + SeO4-2 - log_k -4.1 - delta_h 43 kJ + Tl2SeO4 = 2 Tl+ + SeO4-2 + log_k -4.1 + delta_h 43 kJ ZnSeO4:6H2O - ZnSeO4:6H2O = Zn+2 + SeO4-2 + 6 H2O - log_k -1.52 - delta_h -0 kJ + ZnSeO4:6H2O = Zn+2 + SeO4-2 + 6 H2O + log_k -1.52 + delta_h -0 kJ CdSeO4:2H2O - CdSeO4:2H2O = Cd+2 + SeO4-2 + 2 H2O - log_k -1.85 - delta_h -0 kJ + CdSeO4:2H2O = Cd+2 + SeO4-2 + 2 H2O + log_k -1.85 + delta_h -0 kJ Ag2SeO4 - Ag2SeO4 = 2 Ag+ + SeO4-2 - log_k -8.91 - delta_h -43.5 kJ + Ag2SeO4 = 2 Ag+ + SeO4-2 + log_k -8.91 + delta_h -43.5 kJ CuSeO4:5H2O - CuSeO4:5H2O = Cu+2 + SeO4-2 + 5 H2O - log_k -2.44 - delta_h -0 kJ + CuSeO4:5H2O = Cu+2 + SeO4-2 + 5 H2O + log_k -2.44 + delta_h -0 kJ NiSeO4:6H2O - NiSeO4:6H2O = Ni+2 + SeO4-2 + 6 H2O - log_k -1.52 - delta_h -0 kJ + NiSeO4:6H2O = Ni+2 + SeO4-2 + 6 H2O + log_k -1.52 + delta_h -0 kJ CoSeO4:6H2O - CoSeO4:6H2O = Co+2 + SeO4-2 + 6 H2O - log_k -1.53 - delta_h -0 kJ + CoSeO4:6H2O = Co+2 + SeO4-2 + 6 H2O + log_k -1.53 + delta_h -0 kJ MnSeO4:5H2O - MnSeO4:5H2O = Mn+2 + SeO4-2 + 5 H2O - log_k -2.05 - delta_h -0 kJ + MnSeO4:5H2O = Mn+2 + SeO4-2 + 5 H2O + log_k -2.05 + delta_h -0 kJ UO2SeO4:4H2O - UO2SeO4:4H2O = UO2+2 + SeO4-2 + 4 H2O - log_k -2.25 - delta_h -0 kJ + UO2SeO4:4H2O = UO2+2 + SeO4-2 + 4 H2O + log_k -2.25 + delta_h -0 kJ MgSeO4:6H2O - MgSeO4:6H2O = Mg+2 + SeO4-2 + 6 H2O - log_k -1.2 - delta_h -0 kJ + MgSeO4:6H2O = Mg+2 + SeO4-2 + 6 H2O + log_k -1.2 + delta_h -0 kJ CaSeO4:2H2O - CaSeO4:2H2O = Ca+2 + SeO4-2 + 2 H2O - log_k -3.02 - delta_h -8.3 kJ + CaSeO4:2H2O = Ca+2 + SeO4-2 + 2 H2O + log_k -3.02 + delta_h -8.3 kJ SrSeO4 - SrSeO4 = Sr+2 + SeO4-2 - log_k -4.4 - delta_h 0.4 kJ + SrSeO4 = Sr+2 + SeO4-2 + log_k -4.4 + delta_h 0.4 kJ BaSeO4 - BaSeO4 = Ba+2 + SeO4-2 - log_k -7.46 - delta_h 22 kJ + BaSeO4 = Ba+2 + SeO4-2 + log_k -7.46 + delta_h 22 kJ BeSeO4:4H2O - BeSeO4:4H2O = Be+2 + SeO4-2 + 4 H2O - log_k -2.94 - delta_h -0 kJ + BeSeO4:4H2O = Be+2 + SeO4-2 + 4 H2O + log_k -2.94 + delta_h -0 kJ Na2SeO4 - Na2SeO4 = 2 Na+ + SeO4-2 - log_k 1.28 - delta_h -0 kJ + Na2SeO4 = 2 Na+ + SeO4-2 + log_k 1.28 + delta_h -0 kJ K2SeO4 - K2SeO4 = 2 K+ + SeO4-2 - log_k -0.73 - delta_h -0 kJ + K2SeO4 = 2 K+ + SeO4-2 + log_k -0.73 + delta_h -0 kJ (NH4)2SeO4 - (NH4)2SeO4 = 2 NH4+ + SeO4-2 - log_k 0.45 - delta_h -0 kJ + (NH4)2SeO4 = 2 NH4+ + SeO4-2 + log_k 0.45 + delta_h -0 kJ H2MoO4 - H2MoO4 = MoO4-2 + 2 H+ - log_k -12.8765 - delta_h 49 kJ + H2MoO4 = MoO4-2 + 2 H+ + log_k -12.8765 + delta_h 49 kJ PbMoO4 - PbMoO4 = Pb+2 + MoO4-2 - log_k -15.62 - delta_h 53.93 kJ + PbMoO4 = Pb+2 + MoO4-2 + log_k -15.62 + delta_h 53.93 kJ Al2(MoO4)3 - Al2(MoO4)3 = 3 MoO4-2 + 2 Al+3 - log_k 2.3675 - delta_h -260.8 kJ + Al2(MoO4)3 = 3 MoO4-2 + 2 Al+3 + log_k 2.3675 + delta_h -260.8 kJ Tl2MoO4 - Tl2MoO4 = MoO4-2 + 2 Tl+ - log_k -7.9887 - delta_h -0 kJ + Tl2MoO4 = MoO4-2 + 2 Tl+ + log_k -7.9887 + delta_h -0 kJ ZnMoO4 - ZnMoO4 = MoO4-2 + Zn+2 - log_k -10.1254 - delta_h -10.6901 kJ + ZnMoO4 = MoO4-2 + Zn+2 + log_k -10.1254 + delta_h -10.6901 kJ CdMoO4 - CdMoO4 = MoO4-2 + Cd+2 - log_k -14.1497 - delta_h 19.48 kJ + CdMoO4 = MoO4-2 + Cd+2 + log_k -14.1497 + delta_h 19.48 kJ CuMoO4 - CuMoO4 = MoO4-2 + Cu+2 - log_k -13.0762 - delta_h 12.2 kJ + CuMoO4 = MoO4-2 + Cu+2 + log_k -13.0762 + delta_h 12.2 kJ Ag2MoO4 - Ag2MoO4 = 2 Ag+ + MoO4-2 - log_k -11.55 - delta_h 52.7 kJ + Ag2MoO4 = 2 Ag+ + MoO4-2 + log_k -11.55 + delta_h 52.7 kJ NiMoO4 - NiMoO4 = MoO4-2 + Ni+2 - log_k -11.1421 - delta_h 1.3 kJ + NiMoO4 = MoO4-2 + Ni+2 + log_k -11.1421 + delta_h 1.3 kJ CoMoO4 - CoMoO4 = MoO4-2 + Co+2 - log_k -7.7609 - delta_h -23.3999 kJ + CoMoO4 = MoO4-2 + Co+2 + log_k -7.7609 + delta_h -23.3999 kJ FeMoO4 - FeMoO4 = MoO4-2 + Fe+2 - log_k -10.091 - delta_h -11.1 kJ + FeMoO4 = MoO4-2 + Fe+2 + log_k -10.091 + delta_h -11.1 kJ BeMoO4 - BeMoO4 = MoO4-2 + Be+2 - log_k -1.7817 - delta_h -56.4 kJ + BeMoO4 = MoO4-2 + Be+2 + log_k -1.7817 + delta_h -56.4 kJ MgMoO4 - MgMoO4 = Mg+2 + MoO4-2 - log_k -1.85 - delta_h -0 kJ + MgMoO4 = Mg+2 + MoO4-2 + log_k -1.85 + delta_h -0 kJ CaMoO4 - CaMoO4 = Ca+2 + MoO4-2 - log_k -7.95 - delta_h -2 kJ + CaMoO4 = Ca+2 + MoO4-2 + log_k -7.95 + delta_h -2 kJ BaMoO4 - BaMoO4 = MoO4-2 + Ba+2 - log_k -6.9603 - delta_h 10.96 kJ + BaMoO4 = MoO4-2 + Ba+2 + log_k -6.9603 + delta_h 10.96 kJ Li2MoO4 - Li2MoO4 = MoO4-2 + 2 Li+ - log_k 2.4416 - delta_h -33.9399 kJ + Li2MoO4 = MoO4-2 + 2 Li+ + log_k 2.4416 + delta_h -33.9399 kJ Na2MoO4 - Na2MoO4 = MoO4-2 + 2 Na+ - log_k 1.4901 - delta_h -9.98 kJ + Na2MoO4 = MoO4-2 + 2 Na+ + log_k 1.4901 + delta_h -9.98 kJ Na2MoO4:2H2O - Na2MoO4:2H2O = MoO4-2 + 2 Na+ + 2 H2O - log_k 1.224 - delta_h -0 kJ + Na2MoO4:2H2O = MoO4-2 + 2 Na+ + 2 H2O + log_k 1.224 + delta_h -0 kJ Na2Mo2O7 - Na2Mo2O7 + H2O = 2 MoO4-2 + 2 Na+ + 2 H+ - log_k -16.5966 - delta_h 56.2502 kJ + Na2Mo2O7 + H2O = 2 MoO4-2 + 2 Na+ + 2 H+ + log_k -16.5966 + delta_h 56.2502 kJ K2MoO4 - K2MoO4 = MoO4-2 + 2 K+ - log_k 3.2619 - delta_h -3.38 kJ + K2MoO4 = MoO4-2 + 2 K+ + log_k 3.2619 + delta_h -3.38 kJ PbHPO4 - PbHPO4 = Pb+2 + H+ + PO4-3 - log_k -23.805 - delta_h -0 kJ + PbHPO4 = Pb+2 + H+ + PO4-3 + log_k -23.805 + delta_h -0 kJ Pb3(PO4)2 - Pb3(PO4)2 = 3 Pb+2 + 2 PO4-3 - log_k -43.53 - delta_h -0 kJ + Pb3(PO4)2 = 3 Pb+2 + 2 PO4-3 + log_k -43.53 + delta_h -0 kJ Pyromorphite - Pb5(PO4)3Cl = 5 Pb+2 + 3 PO4-3 + Cl- - log_k -84.43 - delta_h -0 kJ + Pb5(PO4)3Cl = 5 Pb+2 + 3 PO4-3 + Cl- + log_k -84.43 + delta_h -0 kJ Hydroxylpyromorphite - Pb5(PO4)3OH + H+ = 5 Pb+2 + 3 PO4-3 + H2O - log_k -62.79 - delta_h -0 kJ + Pb5(PO4)3OH + H+ = 5 Pb+2 + 3 PO4-3 + H2O + log_k -62.79 + delta_h -0 kJ Plumbgummite - PbAl3(PO4)2(OH)5:H2O + 5 H+ = Pb+2 + 3 Al+3 + 2 PO4-3 + 6 H2O - log_k -32.79 - delta_h -0 kJ + PbAl3(PO4)2(OH)5:H2O + 5 H+ = Pb+2 + 3 Al+3 + 2 PO4-3 + 6 H2O + log_k -32.79 + delta_h -0 kJ Hinsdalite - PbAl3PO4SO4(OH)6 + 6 H+ = Pb+2 + 3 Al+3 + PO4-3 + SO4-2 + 6 H2O - log_k -2.5 - delta_h -0 kJ + PbAl3PO4SO4(OH)6 + 6 H+ = Pb+2 + 3 Al+3 + PO4-3 + SO4-2 + 6 H2O + log_k -2.5 + delta_h -0 kJ Tsumebite - Pb2CuPO4(OH)3:3H2O + 3 H+ = 2 Pb+2 + Cu+2 + PO4-3 + 6 H2O - log_k -9.79 - delta_h -0 kJ + Pb2CuPO4(OH)3:3H2O + 3 H+ = 2 Pb+2 + Cu+2 + PO4-3 + 6 H2O + log_k -9.79 + delta_h -0 kJ Zn3(PO4)2:4H2O - Zn3(PO4)2:4H2O = 3 Zn+2 + 2 PO4-3 + 4 H2O - log_k -35.42 - delta_h -0 kJ + Zn3(PO4)2:4H2O = 3 Zn+2 + 2 PO4-3 + 4 H2O + log_k -35.42 + delta_h -0 kJ Cd3(PO4)2 - Cd3(PO4)2 = 3 Cd+2 + 2 PO4-3 - log_k -32.6 - delta_h -0 kJ + Cd3(PO4)2 = 3 Cd+2 + 2 PO4-3 + log_k -32.6 + delta_h -0 kJ Hg2HPO4 - Hg2HPO4 = Hg2+2 + H+ + PO4-3 - log_k -24.775 - delta_h -0 kJ + Hg2HPO4 = Hg2+2 + H+ + PO4-3 + log_k -24.775 + delta_h -0 kJ Cu3(PO4)2 - Cu3(PO4)2 = 3 Cu+2 + 2 PO4-3 - log_k -36.85 - delta_h -0 kJ + Cu3(PO4)2 = 3 Cu+2 + 2 PO4-3 + log_k -36.85 + delta_h -0 kJ Cu3(PO4)2:3H2O - Cu3(PO4)2:3H2O = 3 Cu+2 + 2 PO4-3 + 3 H2O - log_k -35.12 - delta_h -0 kJ + Cu3(PO4)2:3H2O = 3 Cu+2 + 2 PO4-3 + 3 H2O + log_k -35.12 + delta_h -0 kJ Ag3PO4 - Ag3PO4 = 3 Ag+ + PO4-3 - log_k -17.59 - delta_h -0 kJ + Ag3PO4 = 3 Ag+ + PO4-3 + log_k -17.59 + delta_h -0 kJ Ni3(PO4)2 - Ni3(PO4)2 = 3 Ni+2 + 2 PO4-3 - log_k -31.3 - delta_h -0 kJ + Ni3(PO4)2 = 3 Ni+2 + 2 PO4-3 + log_k -31.3 + delta_h -0 kJ CoHPO4 - CoHPO4 = Co+2 + PO4-3 + H+ - log_k -19.0607 - delta_h -0 kJ + CoHPO4 = Co+2 + PO4-3 + H+ + log_k -19.0607 + delta_h -0 kJ Co3(PO4)2 - Co3(PO4)2 = 3 Co+2 + 2 PO4-3 - log_k -34.6877 - delta_h -0 kJ + Co3(PO4)2 = 3 Co+2 + 2 PO4-3 + log_k -34.6877 + delta_h -0 kJ Vivianite - Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O - log_k -36 - delta_h -0 kJ + Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O + log_k -36 + delta_h -0 kJ Strengite - FePO4:2H2O = Fe+3 + PO4-3 + 2 H2O - log_k -26.4 - delta_h -9.3601 kJ + FePO4:2H2O = Fe+3 + PO4-3 + 2 H2O + log_k -26.4 + delta_h -9.3601 kJ Mn3(PO4)2 - Mn3(PO4)2 = 3 Mn+2 + 2 PO4-3 - log_k -23.827 - delta_h 8.8701 kJ + Mn3(PO4)2 = 3 Mn+2 + 2 PO4-3 + log_k -23.827 + delta_h 8.8701 kJ MnHPO4 - MnHPO4 = Mn+2 + PO4-3 + H+ - log_k -25.4 - delta_h -0 kJ + MnHPO4 = Mn+2 + PO4-3 + H+ + log_k -25.4 + delta_h -0 kJ (VO)3(PO4)2 - (VO)3(PO4)2 = 3 VO+2 + 2 PO4-3 - log_k -25.1 - delta_h -0 kJ + (VO)3(PO4)2 = 3 VO+2 + 2 PO4-3 + log_k -25.1 + delta_h -0 kJ Mg3(PO4)2 - Mg3(PO4)2 = 3 Mg+2 + 2 PO4-3 - log_k -23.28 - delta_h -0 kJ + Mg3(PO4)2 = 3 Mg+2 + 2 PO4-3 + log_k -23.28 + delta_h -0 kJ MgHPO4:3H2O - MgHPO4:3H2O = Mg+2 + H+ + PO4-3 + 3 H2O - log_k -18.175 - delta_h -0 kJ + MgHPO4:3H2O = Mg+2 + H+ + PO4-3 + 3 H2O + log_k -18.175 + delta_h -0 kJ FCO3Apatite - Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316 Ca+2 + 0.36 Na+ + 0.144 Mg+2 + 4.8 PO4-3 + 1.2 CO3-2 + 2.48 F- - log_k -114.4 - delta_h 164.808 kJ + Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316 Ca+2 + 0.36 Na+ + 0.144 Mg+2 + 4.8 PO4-3 + 1.2 CO3-2 + 2.48 F- + log_k -114.4 + delta_h 164.808 kJ Hydroxylapatite - Ca5(PO4)3OH + H+ = 5 Ca+2 + 3 PO4-3 + H2O - log_k -44.333 - delta_h -0 kJ + Ca5(PO4)3OH + H+ = 5 Ca+2 + 3 PO4-3 + H2O + log_k -44.333 + delta_h -0 kJ CaHPO4:2H2O - CaHPO4:2H2O = Ca+2 + H+ + PO4-3 + 2 H2O - log_k -18.995 - delta_h 23 kJ + CaHPO4:2H2O = Ca+2 + H+ + PO4-3 + 2 H2O + log_k -18.995 + delta_h 23 kJ CaHPO4 - CaHPO4 = Ca+2 + H+ + PO4-3 - log_k -19.275 - delta_h 31 kJ + CaHPO4 = Ca+2 + H+ + PO4-3 + log_k -19.275 + delta_h 31 kJ Ca3(PO4)2(beta) - Ca3(PO4)2 = 3 Ca+2 + 2 PO4-3 - log_k -28.92 - delta_h 54 kJ + Ca3(PO4)2 = 3 Ca+2 + 2 PO4-3 + log_k -28.92 + delta_h 54 kJ Ca4H(PO4)3:3H2O - Ca4H(PO4)3:3H2O = 4 Ca+2 + H+ + 3 PO4-3 + 3 H2O - log_k -47.08 - delta_h -0 kJ + Ca4H(PO4)3:3H2O = 4 Ca+2 + H+ + 3 PO4-3 + 3 H2O + log_k -47.08 + delta_h -0 kJ SrHPO4 - SrHPO4 = Sr+2 + H+ + PO4-3 - log_k -19.295 - delta_h -0 kJ + SrHPO4 = Sr+2 + H+ + PO4-3 + log_k -19.295 + delta_h -0 kJ BaHPO4 - BaHPO4 = Ba+2 + H+ + PO4-3 - log_k -19.775 - delta_h -0 kJ + BaHPO4 = Ba+2 + H+ + PO4-3 + log_k -19.775 + delta_h -0 kJ U(HPO4)2:4H2O - U(HPO4)2:4H2O = U+4 + 2 PO4-3 + 2 H+ + 4 H2O - log_k -51.584 - delta_h 16.0666 kJ + U(HPO4)2:4H2O = U+4 + 2 PO4-3 + 2 H+ + 4 H2O + log_k -51.584 + delta_h 16.0666 kJ (UO2)3(PO4)2 - (UO2)3(PO4)2 = 3 UO2+2 + 2 PO4-3 - log_k -49.4 - delta_h 397.062 kJ + (UO2)3(PO4)2 = 3 UO2+2 + 2 PO4-3 + log_k -49.4 + delta_h 397.062 kJ UO2HPO4 - UO2HPO4 = UO2+2 + H+ + PO4-3 - log_k -24.225 - delta_h -0 kJ + UO2HPO4 = UO2+2 + H+ + PO4-3 + log_k -24.225 + delta_h -0 kJ Uramphite - (NH4)2(UO2)2(PO4)2 = 2 UO2+2 + 2 NH4+ + 2 PO4-3 - log_k -51.749 - delta_h 40.5848 kJ + (NH4)2(UO2)2(PO4)2 = 2 UO2+2 + 2 NH4+ + 2 PO4-3 + log_k -51.749 + delta_h 40.5848 kJ Przhevalskite - Pb(UO2)2(PO4)2 = 2 UO2+2 + Pb+2 + 2 PO4-3 - log_k -44.365 - delta_h -46.024 kJ + Pb(UO2)2(PO4)2 = 2 UO2+2 + Pb+2 + 2 PO4-3 + log_k -44.365 + delta_h -46.024 kJ Torbernite - Cu(UO2)2(PO4)2 = 2 UO2+2 + Cu+2 + 2 PO4-3 - log_k -45.279 - delta_h -66.5256 kJ + Cu(UO2)2(PO4)2 = 2 UO2+2 + Cu+2 + 2 PO4-3 + log_k -45.279 + delta_h -66.5256 kJ Bassetite - Fe(UO2)2(PO4)2 = 2 UO2+2 + Fe+2 + 2 PO4-3 - log_k -44.485 - delta_h -83.2616 kJ + Fe(UO2)2(PO4)2 = 2 UO2+2 + Fe+2 + 2 PO4-3 + log_k -44.485 + delta_h -83.2616 kJ Saleeite - Mg(UO2)2(PO4)2 = 2 UO2+2 + Mg+2 + 2 PO4-3 - log_k -43.646 - delta_h -84.4331 kJ + Mg(UO2)2(PO4)2 = 2 UO2+2 + Mg+2 + 2 PO4-3 + log_k -43.646 + delta_h -84.4331 kJ Ningyoite - CaU(PO4)2:2H2O = U+4 + Ca+2 + 2 PO4-3 + 2 H2O - log_k -53.906 - delta_h -9.4977 kJ + CaU(PO4)2:2H2O = U+4 + Ca+2 + 2 PO4-3 + 2 H2O + log_k -53.906 + delta_h -9.4977 kJ H-Autunite - H2(UO2)2(PO4)2 = 2 UO2+2 + 2 H+ + 2 PO4-3 - log_k -47.931 - delta_h -15.0624 kJ + H2(UO2)2(PO4)2 = 2 UO2+2 + 2 H+ + 2 PO4-3 + log_k -47.931 + delta_h -15.0624 kJ Autunite - Ca(UO2)2(PO4)2 = 2 UO2+2 + Ca+2 + 2 PO4-3 - log_k -43.927 - delta_h -59.9986 kJ + Ca(UO2)2(PO4)2 = 2 UO2+2 + Ca+2 + 2 PO4-3 + log_k -43.927 + delta_h -59.9986 kJ Sr-Autunite - Sr(UO2)2(PO4)2 = 2 UO2+2 + Sr+2 + 2 PO4-3 - log_k -44.457 - delta_h -54.6012 kJ + Sr(UO2)2(PO4)2 = 2 UO2+2 + Sr+2 + 2 PO4-3 + log_k -44.457 + delta_h -54.6012 kJ Na-Autunite - Na2(UO2)2(PO4)2 = 2 UO2+2 + 2 Na+ + 2 PO4-3 - log_k -47.409 - delta_h -1.9246 kJ + Na2(UO2)2(PO4)2 = 2 UO2+2 + 2 Na+ + 2 PO4-3 + log_k -47.409 + delta_h -1.9246 kJ K-Autunite - K2(UO2)2(PO4)2 = 2 UO2+2 + 2 K+ + 2 PO4-3 - log_k -48.244 - delta_h 24.5182 kJ + K2(UO2)2(PO4)2 = 2 UO2+2 + 2 K+ + 2 PO4-3 + log_k -48.244 + delta_h 24.5182 kJ Uranocircite - Ba(UO2)2(PO4)2 = 2 UO2+2 + Ba+2 + 2 PO4-3 - log_k -44.631 - delta_h -42.2584 kJ + Ba(UO2)2(PO4)2 = 2 UO2+2 + Ba+2 + 2 PO4-3 + log_k -44.631 + delta_h -42.2584 kJ Pb3(AsO4)2 - Pb3(AsO4)2 + 6 H+ = 3 Pb+2 + 2 H3AsO4 - log_k 5.8 - delta_h -0 kJ + Pb3(AsO4)2 + 6 H+ = 3 Pb+2 + 2 H3AsO4 + log_k 5.8 + delta_h -0 kJ AlAsO4:2H2O - AlAsO4:2H2O + 3 H+ = Al+3 + H3AsO4 + 2 H2O - log_k 4.8 - delta_h -0 kJ + AlAsO4:2H2O + 3 H+ = Al+3 + H3AsO4 + 2 H2O + log_k 4.8 + delta_h -0 kJ Zn3(AsO4)2:2.5H2O - Zn3(AsO4)2:2.5H2O + 6 H+ = 3 Zn+2 + 2 H3AsO4 + 2.5 H2O - log_k 13.65 - delta_h -0 kJ + Zn3(AsO4)2:2.5H2O + 6 H+ = 3 Zn+2 + 2 H3AsO4 + 2.5 H2O + log_k 13.65 + delta_h -0 kJ Cu3(AsO4)2:2H2O - Cu3(AsO4)2:2H2O + 6 H+ = 3 Cu+2 + 2 H3AsO4 + 2 H2O - log_k 6.1 - delta_h -0 kJ + Cu3(AsO4)2:2H2O + 6 H+ = 3 Cu+2 + 2 H3AsO4 + 2 H2O + log_k 6.1 + delta_h -0 kJ Ag3AsO3 - Ag3AsO3 + 3 H+ = 3 Ag+ + H3AsO3 - log_k 2.1573 - delta_h -0 kJ + Ag3AsO3 + 3 H+ = 3 Ag+ + H3AsO3 + log_k 2.1573 + delta_h -0 kJ Ag3AsO4 - Ag3AsO4 + 3 H+ = 3 Ag+ + H3AsO4 - log_k -2.7867 - delta_h -0 kJ + Ag3AsO4 + 3 H+ = 3 Ag+ + H3AsO4 + log_k -2.7867 + delta_h -0 kJ Ni3(AsO4)2:8H2O - Ni3(AsO4)2:8H2O + 6 H+ = 3 Ni+2 + 2 H3AsO4 + 8 H2O - log_k 15.7 - delta_h -0 kJ + Ni3(AsO4)2:8H2O + 6 H+ = 3 Ni+2 + 2 H3AsO4 + 8 H2O + log_k 15.7 + delta_h -0 kJ Co3(AsO4)2 - Co3(AsO4)2 + 6 H+ = 3 Co+2 + 2 H3AsO4 - log_k 13.0341 - delta_h -0 kJ + Co3(AsO4)2 + 6 H+ = 3 Co+2 + 2 H3AsO4 + log_k 13.0341 + delta_h -0 kJ FeAsO4:2H2O - FeAsO4:2H2O + 3 H+ = Fe+3 + H3AsO4 + 2 H2O - log_k 0.4 - delta_h -0 kJ + FeAsO4:2H2O + 3 H+ = Fe+3 + H3AsO4 + 2 H2O + log_k 0.4 + delta_h -0 kJ Mn3(AsO4)2:8H2O - Mn3(AsO4)2:8H2O + 6 H+ = 3 Mn+2 + 2 H3AsO4 + 8 H2O - log_k 12.5 - delta_h -0 kJ + Mn3(AsO4)2:8H2O + 6 H+ = 3 Mn+2 + 2 H3AsO4 + 8 H2O + log_k 12.5 + delta_h -0 kJ Ca3(AsO4)2:4H2O - Ca3(AsO4)2:4H2O + 6 H+ = 3 Ca+2 + 2 H3AsO4 + 4 H2O - log_k 22.3 - delta_h -0 kJ + Ca3(AsO4)2:4H2O + 6 H+ = 3 Ca+2 + 2 H3AsO4 + 4 H2O + log_k 22.3 + delta_h -0 kJ Ba3(AsO4)2 - Ba3(AsO4)2 + 6 H+ = 3 Ba+2 + 2 H3AsO4 - log_k -8.91 - delta_h 11.0458 kJ + Ba3(AsO4)2 + 6 H+ = 3 Ba+2 + 2 H3AsO4 + log_k -8.91 + delta_h 11.0458 kJ #NH4VO3 -# NH4VO3 + 2H+ = 2VO2+ + H2O -# log_k 3.8 -# delta_h 30 kJ +# NH4VO3 + 2H+ = 2VO2+ + H2O +# log_k 3.8 +# delta_h 30 kJ Pb3(VO4)2 - Pb3(VO4)2 + 8 H+ = 3 Pb+2 + 2 VO2+ + 4 H2O - log_k 6.14 - delta_h -72.6342 kJ + Pb3(VO4)2 + 8 H+ = 3 Pb+2 + 2 VO2+ + 4 H2O + log_k 6.14 + delta_h -72.6342 kJ Pb2V2O7 - Pb2V2O7 + 6 H+ = 2 Pb+2 + 2 VO2+ + 3 H2O - log_k -1.9 - delta_h -26.945 kJ + Pb2V2O7 + 6 H+ = 2 Pb+2 + 2 VO2+ + 3 H2O + log_k -1.9 + delta_h -26.945 kJ AgVO3 - AgVO3 + 2 H+ = Ag+ + VO2+ + H2O - log_k 0.77 - delta_h -0 kJ + AgVO3 + 2 H+ = Ag+ + VO2+ + H2O + log_k 0.77 + delta_h -0 kJ Ag2HVO4 - Ag2HVO4 + 3 H+ = 2 Ag+ + VO2+ + 2 H2O - log_k 1.48 - delta_h -0 kJ + Ag2HVO4 + 3 H+ = 2 Ag+ + VO2+ + 2 H2O + log_k 1.48 + delta_h -0 kJ Ag3H2VO5 - Ag3H2VO5 + 4 H+ = 3 Ag+ + VO2+ + 3 H2O - log_k 5.18 - delta_h -0 kJ + Ag3H2VO5 + 4 H+ = 3 Ag+ + VO2+ + 3 H2O + log_k 5.18 + delta_h -0 kJ Fe(VO3)2 - Fe(VO3)2 + 4 H+ = Fe+2 + 2 VO2+ + 2 H2O - log_k -3.72 - delta_h -61.6722 kJ + Fe(VO3)2 + 4 H+ = Fe+2 + 2 VO2+ + 2 H2O + log_k -3.72 + delta_h -61.6722 kJ Mn(VO3)2 - Mn(VO3)2 + 4 H+ = Mn+2 + 2 VO2+ + 2 H2O - log_k 4.9 - delta_h -92.4664 kJ + Mn(VO3)2 + 4 H+ = Mn+2 + 2 VO2+ + 2 H2O + log_k 4.9 + delta_h -92.4664 kJ Mg(VO3)2 - Mg(VO3)2 + 4 H+ = Mg+2 + 2 VO2+ + 2 H2O - log_k 11.28 - delta_h -136.649 kJ + Mg(VO3)2 + 4 H+ = Mg+2 + 2 VO2+ + 2 H2O + log_k 11.28 + delta_h -136.649 kJ Mg2V2O7 - Mg2V2O7 + 6 H+ = 2 Mg+2 + 2 VO2+ + 3 H2O - log_k 26.36 - delta_h -255.224 kJ + Mg2V2O7 + 6 H+ = 2 Mg+2 + 2 VO2+ + 3 H2O + log_k 26.36 + delta_h -255.224 kJ Carnotite - KUO2VO4 + 4 H+ = K+ + UO2+2 + VO2+ + 2 H2O - log_k 0.23 - delta_h -36.4008 kJ + KUO2VO4 + 4 H+ = K+ + UO2+2 + VO2+ + 2 H2O + log_k 0.23 + delta_h -36.4008 kJ Tyuyamunite - Ca(UO2)2(VO4)2 + 8 H+ = Ca+2 + 2 UO2+2 + 2 VO2+ + 4 H2O - log_k 4.08 - delta_h -153.134 kJ + Ca(UO2)2(VO4)2 + 8 H+ = Ca+2 + 2 UO2+2 + 2 VO2+ + 4 H2O + log_k 4.08 + delta_h -153.134 kJ Ca(VO3)2 - Ca(VO3)2 + 4 H+ = Ca+2 + 2 VO2+ + 2 H2O - log_k 5.66 - delta_h -84.7678 kJ + Ca(VO3)2 + 4 H+ = Ca+2 + 2 VO2+ + 2 H2O + log_k 5.66 + delta_h -84.7678 kJ Ca3(VO4)2 - Ca3(VO4)2 + 8 H+ = 3 Ca+2 + 2 VO2+ + 4 H2O - log_k 38.96 - delta_h -293.466 kJ + Ca3(VO4)2 + 8 H+ = 3 Ca+2 + 2 VO2+ + 4 H2O + log_k 38.96 + delta_h -293.466 kJ Ca2V2O7 - Ca2V2O7 + 6 H+ = 2 Ca+2 + 2 VO2+ + 3 H2O - log_k 17.5 - delta_h -159.494 kJ + Ca2V2O7 + 6 H+ = 2 Ca+2 + 2 VO2+ + 3 H2O + log_k 17.5 + delta_h -159.494 kJ Ca3(VO4)2:4H2O - Ca3(VO4)2:4H2O + 8 H+ = 3 Ca+2 + 2 VO2+ + 8 H2O - log_k 39.86 - delta_h -0 kJ + Ca3(VO4)2:4H2O + 8 H+ = 3 Ca+2 + 2 VO2+ + 8 H2O + log_k 39.86 + delta_h -0 kJ Ca2V2O7:2H2O - Ca2V2O7:2H2O + 6 H+ = 2 Ca+2 + 2 VO2+ + 5 H2O - log_k 21.552 - delta_h -0 kJ + Ca2V2O7:2H2O + 6 H+ = 2 Ca+2 + 2 VO2+ + 5 H2O + log_k 21.552 + delta_h -0 kJ Ba3(VO4)2:4H2O - Ba3(VO4)2:4H2O + 8 H+ = 3 Ba+2 + 2 VO2+ + 8 H2O - log_k 32.94 - delta_h -0 kJ + Ba3(VO4)2:4H2O + 8 H+ = 3 Ba+2 + 2 VO2+ + 8 H2O + log_k 32.94 + delta_h -0 kJ Ba2V2O7:2H2O - Ba2V2O7:2H2O + 6 H+ = 2 Ba+2 + 2 VO2+ + 5 H2O - log_k 15.872 - delta_h -0 kJ + Ba2V2O7:2H2O + 6 H+ = 2 Ba+2 + 2 VO2+ + 5 H2O + log_k 15.872 + delta_h -0 kJ NaVO3 - NaVO3 + 2 H+ = Na+ + VO2+ + H2O - log_k 3.8582 - delta_h -30.1799 kJ + NaVO3 + 2 H+ = Na+ + VO2+ + H2O + log_k 3.8582 + delta_h -30.1799 kJ Na3VO4 - Na3VO4 + 4 H+ = 3 Na+ + VO2+ + 2 H2O - log_k 36.6812 - delta_h -184.61 kJ + Na3VO4 + 4 H+ = 3 Na+ + VO2+ + 2 H2O + log_k 36.6812 + delta_h -184.61 kJ Na4V2O7 - Na4V2O7 + 6 H+ = 4 Na+ + 2 VO2+ + 3 H2O - log_k 37.4 - delta_h -201.083 kJ + Na4V2O7 + 6 H+ = 4 Na+ + 2 VO2+ + 3 H2O + log_k 37.4 + delta_h -201.083 kJ Halloysite - Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O - log_k 9.5749 - delta_h -181.43 kJ + Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O + log_k 9.5749 + delta_h -181.43 kJ Kaolinite - Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O - log_k 7.435 - delta_h -148 kJ + Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O + log_k 7.435 + delta_h -148 kJ Greenalite - Fe3Si2O5(OH)4 + 6 H+ = 3 Fe+2 + 2 H4SiO4 + H2O - log_k 20.81 - delta_h -0 kJ + Fe3Si2O5(OH)4 + 6 H+ = 3 Fe+2 + 2 H4SiO4 + H2O + log_k 20.81 + delta_h -0 kJ Chrysotile - Mg3Si2O5(OH)4 + 6 H+ = 3 Mg+2 + 2 H4SiO4 + H2O - log_k 32.2 - delta_h -196 kJ + Mg3Si2O5(OH)4 + 6 H+ = 3 Mg+2 + 2 H4SiO4 + H2O + log_k 32.2 + delta_h -196 kJ Sepiolite - Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 - log_k 15.76 - delta_h -114.089 kJ + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 + log_k 15.76 + delta_h -114.089 kJ Sepiolite(A) - Mg2Si3O7.5OH:3H2O + 0.5 H2O + 4 H+ = 2 Mg+2 + 3 H4SiO4 - log_k 18.78 - delta_h -0 kJ + Mg2Si3O7.5OH:3H2O + 0.5 H2O + 4 H+ = 2 Mg+2 + 3 H4SiO4 + log_k 18.78 + delta_h -0 kJ PHASES O2(g) - O2 + 4 H+ + 4 e- = 2 H2O - log_k 83.0894 - delta_h -571.66 kJ + O2 + 4 H+ + 4 e- = 2 H2O + log_k 83.0894 + delta_h -571.66 kJ CH4(g) - CH4 + 3 H2O = CO3-2 + 8 e- + 10 H+ - log_k -41.0452 - delta_h 257.133 kJ + CH4 + 3 H2O = CO3-2 + 8 e- + 10 H+ + log_k -41.0452 + delta_h 257.133 kJ CO2(g) - CO2 + H2O = 2 H+ + CO3-2 - log_k -18.147 - delta_h 4.06 kJ + CO2 + H2O = 2 H+ + CO3-2 + log_k -18.147 + delta_h 4.06 kJ H2S(g) - H2S = H+ + HS- - log_k -8.01 - delta_h -0 kJ + H2S = H+ + HS- + log_k -8.01 + delta_h -0 kJ H2Se(g) - H2Se = HSe- + H+ - log_k -4.96 - delta_h -15.3 kJ + H2Se = HSe- + H+ + log_k -4.96 + delta_h -15.3 kJ Hg(g) - Hg = 0.5 Hg2+2 + e- - log_k -7.8733 - delta_h 22.055 kJ + Hg = 0.5 Hg2+2 + e- + log_k -7.8733 + delta_h 22.055 kJ Hg2(g) - Hg2 = Hg2+2 + 2 e- - log_k -14.9554 - delta_h 58.07 kJ + Hg2 = Hg2+2 + 2 e- + log_k -14.9554 + delta_h 58.07 kJ Hg(CH3)2(g) - Hg(CH3)2 + 8 H2O = Hg(OH)2 + 2 CO3-2 + 16 e- + 20 H+ - log_k -73.7066 - delta_h 481.99 kJ + Hg(CH3)2 + 8 H2O = Hg(OH)2 + 2 CO3-2 + 16 e- + 20 H+ + log_k -73.7066 + delta_h 481.99 kJ HgF(g) - HgF = 0.5 Hg2+2 + F- - log_k 32.6756 - delta_h -254.844 kJ + HgF = 0.5 Hg2+2 + F- + log_k 32.6756 + delta_h -254.844 kJ HgF2(g) - HgF2 + 2 H2O = Hg(OH)2 + 2 F- + 2 H+ - log_k 12.5652 - delta_h -165.186 kJ + HgF2 + 2 H2O = Hg(OH)2 + 2 F- + 2 H+ + log_k 12.5652 + delta_h -165.186 kJ HgCl(g) - HgCl = 0.5 Hg2+2 + Cl- - log_k 19.4966 - delta_h -162.095 kJ + HgCl = 0.5 Hg2+2 + Cl- + log_k 19.4966 + delta_h -162.095 kJ HgBr(g) - HgBr = 0.5 Hg2+2 + Br- - log_k 16.7566 - delta_h -142.157 kJ + HgBr = 0.5 Hg2+2 + Br- + log_k 16.7566 + delta_h -142.157 kJ HgBr2(g) - HgBr2 + 2 H2O = Hg(OH)2 + 2 Br- + 2 H+ - log_k -18.3881 - delta_h 54.494 kJ + HgBr2 + 2 H2O = Hg(OH)2 + 2 Br- + 2 H+ + log_k -18.3881 + delta_h 54.494 kJ HgI(g) - HgI = 0.5 Hg2+2 + I- - log_k 11.3322 - delta_h -106.815 kJ + HgI = 0.5 Hg2+2 + I- + log_k 11.3322 + delta_h -106.815 kJ HgI2(g) - HgI2 + 2 H2O = Hg(OH)2 + 2 I- + 2 H+ - log_k -27.2259 - delta_h 114.429 kJ + HgI2 + 2 H2O = Hg(OH)2 + 2 I- + 2 H+ + log_k -27.2259 + delta_h 114.429 kJ SURFACE_MASTER_SPECIES Hfo_s Hfo_sOH Hfo_w Hfo_wOH @@ -12676,537 +12676,537 @@ Hfo_wOH = Hfo_wOH Hfo_sOH = Hfo_sOH log_k 0 Hfo_sOH + H+ = Hfo_sOH2+ - log_k 7.29 - delta_h 0 kJ - # Id: 8113302 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 7.29 + delta_h 0 kJ + # Id: 8113302 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH = Hfo_sO- + H+ - log_k -8.93 - delta_h 0 kJ - # Id: 8113301 - # log K source: - # Delta H source: - #T and ionic strength: + log_k -8.93 + delta_h 0 kJ + # Id: 8113301 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + H+ = Hfo_wOH2+ - log_k 7.29 - delta_h 0 kJ - # Id: 8123302 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 7.29 + delta_h 0 kJ + # Id: 8123302 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH = Hfo_wO- + H+ - log_k -8.93 - delta_h 0 kJ - # Id: 8123301 - # log K source: - # Delta H source: - #T and ionic strength: + log_k -8.93 + delta_h 0 kJ + # Id: 8123301 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + Ba+2 = Hfo_sOHBa+2 - log_k 5.46 - delta_h 0 kJ - # Id: 8111000 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 5.46 + delta_h 0 kJ + # Id: 8111000 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ - log_k -7.2 - delta_h 0 kJ - # Id: 8121000 - # log K source: - # Delta H source: - #T and ionic strength: + log_k -7.2 + delta_h 0 kJ + # Id: 8121000 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + Ca+2 = Hfo_sOHCa+2 - log_k 4.97 - delta_h 0 kJ - # Id: 8111500 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 4.97 + delta_h 0 kJ + # Id: 8111500 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ - log_k -5.85 - delta_h 0 kJ - # Id: 8121500 - # log K source: - # Delta H source: - #T and ionic strength: + log_k -5.85 + delta_h 0 kJ + # Id: 8121500 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+ - log_k -4.6 - delta_h 0 kJ - # Id: 8124600 - # log K source: - # Delta H source: - #T and ionic strength: + log_k -4.6 + delta_h 0 kJ + # Id: 8124600 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + Ag+ = Hfo_sOAg + H+ - log_k -1.72 - delta_h 0 kJ - # Id: 8110200 - # log K source: - # Delta H source: - #T and ionic strength: + log_k -1.72 + delta_h 0 kJ + # Id: 8110200 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + Ag+ = Hfo_wOAg + H+ - log_k -5.3 - delta_h 0 kJ - # Id: 8120200 - # log K source: - # Delta H source: - #T and ionic strength: + log_k -5.3 + delta_h 0 kJ + # Id: 8120200 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + Ni+2 = Hfo_sONi+ + H+ - log_k 0.37 - delta_h 0 kJ - # Id: 8115400 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 0.37 + delta_h 0 kJ + # Id: 8115400 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + Ni+2 = Hfo_wONi+ + H+ - log_k -2.5 - delta_h 0 kJ - # Id: 8125400 - # log K source: - # Delta H source: - #T and ionic strength: + log_k -2.5 + delta_h 0 kJ + # Id: 8125400 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ - log_k 0.47 - delta_h 0 kJ - # Id: 8111600 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 0.47 + delta_h 0 kJ + # Id: 8111600 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ - log_k -2.9 - delta_h 0 kJ - # Id: 8121600 - # log K source: - # Delta H source: - #T and ionic strength: + log_k -2.9 + delta_h 0 kJ + # Id: 8121600 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + Co+2 = Hfo_sOCo+ + H+ - log_k -0.46 - delta_h 0 kJ - # Id: 8112000 - # log K source: - # Delta H source: - #T and ionic strength: + log_k -0.46 + delta_h 0 kJ + # Id: 8112000 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + Co+2 = Hfo_wOCo+ + H+ - log_k -3.01 - delta_h 0 kJ - # Id: 8122000 - # log K source: - # Delta H source: - #T and ionic strength: + log_k -3.01 + delta_h 0 kJ + # Id: 8122000 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ - log_k 0.99 - delta_h 0 kJ - # Id: 8119500 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 0.99 + delta_h 0 kJ + # Id: 8119500 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ - log_k -1.99 - delta_h 0 kJ - # Id: 8129500 - # log K source: - # Delta H source: - #T and ionic strength: + log_k -1.99 + delta_h 0 kJ + # Id: 8129500 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ - log_k 2.89 - delta_h 0 kJ - # Id: 8112310 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 2.89 + delta_h 0 kJ + # Id: 8112310 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ - log_k 0.6 - delta_h 0 kJ - # Id: 8123100 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 0.6 + delta_h 0 kJ + # Id: 8123100 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ - log_k 4.65 - delta_h 0 kJ - # Id: 8116000 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 4.65 + delta_h 0 kJ + # Id: 8116000 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ - log_k 0.3 - delta_h 0 kJ - # Id: 8126000 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 0.3 + delta_h 0 kJ + # Id: 8126000 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + Be+2 = Hfo_sOBe+ + H+ - log_k 5.7 - delta_h 0 kJ - # Id: 8111100 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 5.7 + delta_h 0 kJ + # Id: 8111100 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + Be+2 = Hfo_wOBe+ + H+ - log_k 3.3 - delta_h 0 kJ - # Id: 8121100 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 3.3 + delta_h 0 kJ + # Id: 8121100 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + Hg(OH)2 + H+ = Hfo_sOHg+ + 2 H2O - log_k 13.95 - delta_h 0 kJ - # Id: 8113610 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 13.95 + delta_h 0 kJ + # Id: 8113610 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + Hg(OH)2 + H+ = Hfo_wOHg+ + 2 H2O - log_k 12.64 - delta_h 0 kJ - # Id: 8123610 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 12.64 + delta_h 0 kJ + # Id: 8123610 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + Sn(OH)2 + H+ = Hfo_sOSn+ + 2 H2O - log_k 15.1 - delta_h 0 kJ - # Id: 8117900 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 15.1 + delta_h 0 kJ + # Id: 8117900 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + Sn(OH)2 + H+ = Hfo_wOSn+ + 2 H2O - log_k 13 - delta_h 0 kJ - # Id: 8127900 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 13 + delta_h 0 kJ + # Id: 8127900 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + Cr(OH)2+ = Hfo_sOCrOH+ + H2O - log_k 11.63 - delta_h 0 kJ - # Id: 8112110 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 11.63 + delta_h 0 kJ + # Id: 8112110 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + H3AsO3 = Hfo_sH2AsO3 + H2O - log_k 5.41 - delta_h 0 kJ - # Id: 8110600 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 5.41 + delta_h 0 kJ + # Id: 8110600 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + H3AsO3 = Hfo_wH2AsO3 + H2O - log_k 5.41 - delta_h 0 kJ - # Id: 8120600 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 5.41 + delta_h 0 kJ + # Id: 8120600 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + H3BO3 = Hfo_sH2BO3 + H2O - log_k 0.62 - delta_h 0 kJ - # Id: 8110900 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 0.62 + delta_h 0 kJ + # Id: 8110900 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O - log_k 0.62 - delta_h 0 kJ - # Id: 8120900 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 0.62 + delta_h 0 kJ + # Id: 8120900 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + PO4-3 + 3 H+ = Hfo_sH2PO4 + H2O - log_k 31.29 - delta_h 0 kJ - # Id: 8115800 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 31.29 + delta_h 0 kJ + # Id: 8115800 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O - log_k 31.29 - delta_h 0 kJ - # Id: 8125800 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 31.29 + delta_h 0 kJ + # Id: 8125800 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + PO4-3 + 2 H+ = Hfo_sHPO4- + H2O - log_k 25.39 - delta_h 0 kJ - # Id: 8115801 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 25.39 + delta_h 0 kJ + # Id: 8115801 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O - log_k 25.39 - delta_h 0 kJ - # Id: 8125801 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 25.39 + delta_h 0 kJ + # Id: 8125801 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + PO4-3 + H+ = Hfo_sPO4-2 + H2O - log_k 17.72 - delta_h 0 kJ - # Id: 8115802 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 17.72 + delta_h 0 kJ + # Id: 8115802 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O - log_k 17.72 - delta_h 0 kJ - # Id: 8125802 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 17.72 + delta_h 0 kJ + # Id: 8125802 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + H3AsO4 = Hfo_sH2AsO4 + H2O - log_k 8.61 - delta_h 0 kJ - # Id: 8110610 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 8.61 + delta_h 0 kJ + # Id: 8110610 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + H3AsO4 = Hfo_wH2AsO4 + H2O - log_k 8.61 - delta_h 0 kJ - # Id: 8120610 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 8.61 + delta_h 0 kJ + # Id: 8120610 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + H3AsO4 = Hfo_sHAsO4- + H2O + H+ - log_k 2.81 - delta_h 0 kJ - # Id: 8110611 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 2.81 + delta_h 0 kJ + # Id: 8110611 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + H3AsO4 = Hfo_wHAsO4- + H2O + H+ - log_k 2.81 - delta_h 0 kJ - # Id: 8120611 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 2.81 + delta_h 0 kJ + # Id: 8120611 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + H3AsO4 = Hfo_sOHAsO4-3 + 3 H+ - log_k -10.12 - delta_h 0 kJ - # Id: 8110613 - # log K source: - # Delta H source: - #T and ionic strength: + log_k -10.12 + delta_h 0 kJ + # Id: 8110613 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + H3AsO4 = Hfo_wOHAsO4-3 + 3 H+ - log_k -10.12 - delta_h 0 kJ - # Id: 8120613 - # log K source: - # Delta H source: - #T and ionic strength: + log_k -10.12 + delta_h 0 kJ + # Id: 8120613 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + VO2+ + 2 H2O = Hfo_sOHVO4-3 + 4 H+ - log_k -16.63 - delta_h 0 kJ - # Id: 8119031 - # log K source: - # Delta H source: - #T and ionic strength: + log_k -16.63 + delta_h 0 kJ + # Id: 8119031 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + VO2+ + 2 H2O = Hfo_wOHVO4-3 + 4 H+ - log_k -16.63 - delta_h 0 kJ - # Id: 8129031 - # log K source: - # Delta H source: - #T and ionic strength: + log_k -16.63 + delta_h 0 kJ + # Id: 8129031 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + SO4-2 + H+ = Hfo_sSO4- + H2O - log_k 7.78 - delta_h 0 kJ - # Id: 8117320 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 7.78 + delta_h 0 kJ + # Id: 8117320 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O - log_k 7.78 - delta_h 0 kJ - # Id: 8127320 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 7.78 + delta_h 0 kJ + # Id: 8127320 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + SO4-2 = Hfo_sOHSO4-2 - log_k 0.79 - delta_h 0 kJ - # Id: 8117321 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 0.79 + delta_h 0 kJ + # Id: 8117321 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 - log_k 0.79 - delta_h 0 kJ - # Id: 8127321 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 0.79 + delta_h 0 kJ + # Id: 8127321 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + HSeO3- = Hfo_sSeO3- + H2O - log_k 4.29 - delta_h 0 kJ - # Id: 8117610 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 4.29 + delta_h 0 kJ + # Id: 8117610 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + HSeO3- = Hfo_wSeO3- + H2O - log_k 4.29 - delta_h 0 kJ - # Id: 8127610 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 4.29 + delta_h 0 kJ + # Id: 8127610 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + HSeO3- = Hfo_sOHSeO3-2 + H+ - log_k -3.23 - delta_h 0 kJ - # Id: 8117611 - # log K source: - # Delta H source: - #T and ionic strength: + log_k -3.23 + delta_h 0 kJ + # Id: 8117611 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + HSeO3- = Hfo_wOHSeO3-2 + H+ - log_k -3.23 - delta_h 0 kJ - # Id: 8127611 - # log K source: - # Delta H source: - #T and ionic strength: + log_k -3.23 + delta_h 0 kJ + # Id: 8127611 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + SeO4-2 + H+ = Hfo_sSeO4- + H2O - log_k 7.73 - delta_h 0 kJ - # Id: 8117620 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 7.73 + delta_h 0 kJ + # Id: 8117620 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + SeO4-2 + H+ = Hfo_wSeO4- + H2O - log_k 7.73 - delta_h 0 kJ - # Id: 8127620 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 7.73 + delta_h 0 kJ + # Id: 8127620 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + SeO4-2 = Hfo_sOHSeO4-2 - log_k 0.8 - delta_h 0 kJ - # Id: 8117621 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 0.8 + delta_h 0 kJ + # Id: 8117621 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + SeO4-2 = Hfo_wOHSeO4-2 - log_k 0.8 - delta_h 0 kJ - # Id: 8127621 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 0.8 + delta_h 0 kJ + # Id: 8127621 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + CrO4-2 + H+ = Hfo_sCrO4- + H2O - log_k 10.85 - delta_h 0 kJ - # Id: 8112120 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 10.85 + delta_h 0 kJ + # Id: 8112120 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + CrO4-2 + H+ = Hfo_wCrO4- + H2O - log_k 10.85 - delta_h 0 kJ - # Id: 8122120 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 10.85 + delta_h 0 kJ + # Id: 8122120 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + CrO4-2 = Hfo_sOHCrO4-2 - log_k 3.9 - delta_h 0 kJ - # Id: 8112121 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 3.9 + delta_h 0 kJ + # Id: 8112121 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + CrO4-2 = Hfo_wOHCrO4-2 - log_k 3.9 - delta_h 0 kJ - # Id: 8122121 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 3.9 + delta_h 0 kJ + # Id: 8122121 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + MoO4-2 + H+ = Hfo_sMoO4- + H2O - log_k 9.5 - delta_h 0 kJ - # Id: 8114800 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 9.5 + delta_h 0 kJ + # Id: 8114800 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + MoO4-2 + H+ = Hfo_wMoO4- + H2O - log_k 9.5 - delta_h 0 kJ - # Id: 8124800 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 9.5 + delta_h 0 kJ + # Id: 8124800 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + MoO4-2 = Hfo_sOHMoO4-2 - log_k 2.4 - delta_h 0 kJ - # Id: 8114801 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 2.4 + delta_h 0 kJ + # Id: 8114801 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + MoO4-2 = Hfo_wOHMoO4-2 - log_k 2.4 - delta_h 0 kJ - # Id: 8124801 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 2.4 + delta_h 0 kJ + # Id: 8124801 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + Sb(OH)6- + H+ = Hfo_sSbO(OH)4 + 2 H2O - log_k 8.4 - delta_h 0 kJ - # Id: 8117410 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 8.4 + delta_h 0 kJ + # Id: 8117410 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + Sb(OH)6- + H+ = Hfo_wSbO(OH)4 + 2 H2O - log_k 8.4 - delta_h 0 kJ - # Id: 8127410 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 8.4 + delta_h 0 kJ + # Id: 8127410 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + Sb(OH)6- = Hfo_sOHSbO(OH)4- + H2O - log_k 1.3 - delta_h 0 kJ - # Id: 8117411 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 1.3 + delta_h 0 kJ + # Id: 8117411 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + Sb(OH)6- = Hfo_wOHSbO(OH)4- + H2O - log_k 1.3 - delta_h 0 kJ - # Id: 8127411 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 1.3 + delta_h 0 kJ + # Id: 8127411 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + Cyanide- + H+ = Hfo_sCyanide + H2O - log_k 13 - delta_h 0 kJ - # Id: 8111430 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 13 + delta_h 0 kJ + # Id: 8111430 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + Cyanide- + H+ = Hfo_wCyanide + H2O - log_k 13 - delta_h 0 kJ - # Id: 8121430 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 13 + delta_h 0 kJ + # Id: 8121430 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + Cyanide- = Hfo_sOHCyanide- - log_k 5.7 - delta_h 0 kJ - # Id: 8111431 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 5.7 + delta_h 0 kJ + # Id: 8111431 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + Cyanide- = Hfo_wOHCyanide- - log_k 5.7 - delta_h 0 kJ - # Id: 8121431 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 5.7 + delta_h 0 kJ + # Id: 8121431 + # log K source: + # Delta H source: + #T and ionic strength: END diff --git a/phreeqc.dat b/phreeqc.dat index d89cef0d..f2b7697b 100644 --- a/phreeqc.dat +++ b/phreeqc.dat @@ -80,7 +80,7 @@ H+ = H+ # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT. e- = e- H2O = H2O - -dw 2.299e-9 -254 + -dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740. # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence Li+ = Li+ -gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2 @@ -111,9 +111,9 @@ Ca+2 = Ca+2 -dw 0.792e-9 34 5.411 0 1.046 Sr+2 = Sr+2 -gamma 5.26 0.121 - -Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97 - -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 - -dw 0.794e-9 149 0.805 1.961 1e-9 0.7876 + -Vm -5.6e-2 -10.15 9.90 -2.36 0.807 5.26 2.72 -82.7 -1.37e-2 0.956 + -viscosity 0.493 -0.255 2.3e-3 4.2e-3 -3.8e-3 1.762 + -dw 0.794e-9 18 0.681 2.069 0.965 0.271 Ba+2 = Ba+2 -gamma 5 0 -gamma 4 0.153 # Barite solubility @@ -159,7 +159,7 @@ NO3- = NO3- # AmmH+ = AmmH+ # -gamma 2.5 0 # -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 -# -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 +# -viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898 # -dw 1.98e-9 203 1.47 2.644 6.81e-2 H3BO3 = H3BO3 -Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt @@ -174,7 +174,7 @@ F- = F- -viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586 -dw 1.46e-9 -36 4.352 Br- = Br- - -gamma 3 0 + -gamma 3 0.045 -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 -viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859 -dw 2.09e-9 208 3.5 0 0.5737 @@ -308,7 +308,7 @@ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O -delta_h -187.055 kcal -gamma 2.5 0 -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 - -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 + -viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898 -dw 1.98e-9 203 1.47 2.644 6.81e-2 #AmmH+ = Amm + H+ NH4+ = NH3 + H+ @@ -316,14 +316,14 @@ NH4+ = NH3 + H+ -delta_h 12.48 kcal -analytic 0.6322 -0.001225 -2835.76 -Vm 6.69 2.8 3.58 -2.88 1.43 - -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 + -viscosity 0 -2.24e-2 0.101 8.66e-3 2.86e-2 -0.143 -0.769 -dw 2.28e-9 #AmmH+ + SO4-2 = AmmHSO4- NH4+ + SO4-2 = NH4SO4- - -gamma 2.08 -0.0416 - -log_k 1.211; -delta_h 8.56 kJ + -gamma 2.10 -0.0419 + -log_k 1.212; -delta_h 8.61 kJ -Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172 - -viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627 + -viscosity 0 0.121 -8e-3 0.177 -8e-3 0.512 0.629 -dw 0.9e-9 100 2.1 2 0 H3BO3 = H2BO3- + H+ -log_k -9.24 @@ -376,7 +376,7 @@ Ca+2 + CO3-2 + H+ = CaHCO3+ -log_k 10.91; -delta_h 4.38 kcal -analytic -6.009 3.377e-2 2044 -gamma 6 0 - -Vm 30.19 .01 5.75 -2.78 .308 5.4 + -Vm 3.19 .01 5.75 -2.78 .308 5.4 -dw 5.06e-10 Ca+2 + SO4-2 = CaSO4 -log_k 2.25 @@ -1948,7 +1948,7 @@ END # a0 is the ion-size parameter in the extended Debye-Hckel equation: # f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), # a0 = -gamma x for cations, = 0 for anions. -# For details, consult ref. 1. +# For details, consult ref. 1 and subroutine calc_vm(tc, pa) in prep.cpp. # ============================================================================================= # The viscosity is calculated with a (modified) Jones-Dole equation: # viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i) @@ -1957,7 +1957,7 @@ END # # b0 b1 b2 d1 d2 d3 tan # z_i is absolute charge number, m_i is molality of i # B_i = b0 + b1 exp(-b2 * tc) -# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions +# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species # D_i = d1 * exp(-d2 tc) # n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 m_i)^d3) / (2 + fI), fI is an ionic strength term. # For details, consult ref. 4. diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat index 2721908d..d902f40b 100644 --- a/phreeqc_rates.dat +++ b/phreeqc_rates.dat @@ -107,9 +107,9 @@ Ca+2 = Ca+2 -dw 0.792e-9 34 5.411 0 1.046 Sr+2 = Sr+2 -gamma 5.26 0.121 - -Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97 - -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 - -dw 0.794e-9 149 0.805 1.961 1e-9 0.7876 + -Vm -5.6e-2 -10.15 9.90 -2.36 0.807 5.26 2.72 -82.7 -1.37e-2 0.956 + -viscosity 0.493 -0.255 2.3e-3 4.2e-3 -3.8e-3 1.762 + -dw 0.794e-9 18 0.681 2.069 0.965 0.271 Ba+2 = Ba+2 -gamma 5 0 -gamma 4 0.153 # Barite solubility @@ -153,9 +153,9 @@ NO3- = NO3- -viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381 -dw 1.9e-9 104 1.11 # AmmH+ = AmmH+ - # -gamma 2.50 + # -gamma 2.5 0 # -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 - # -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 + # -viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898 # -dw 1.98e-9 203 1.47 2.644 6.81e-2 H3BO3 = H3BO3 -Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt @@ -304,7 +304,7 @@ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O -delta_h -187.055 kcal -gamma 2.5 0 -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 - -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 + -viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898 -dw 1.98e-9 203 1.47 2.644 6.81e-2 #AmmH+ = Amm + H+ NH4+ = NH3 + H+ @@ -312,14 +312,14 @@ NH4+ = NH3 + H+ -delta_h 12.48 kcal -analytic 0.6322 -0.001225 -2835.76 -Vm 6.69 2.8 3.58 -2.88 1.43 - -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 + -viscosity 0 -2.24e-2 0.101 8.66e-3 2.86e-2 -0.143 -0.769 -dw 2.28e-9 #AmmH+ + SO4-2 = AmmHSO4- NH4+ + SO4-2 = NH4SO4- -gamma 2.08 -0.0416 -log_k 1.211; -delta_h 8.56 kJ -Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172 - -viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627 + -viscosity 0 0.121 -8e-3 0.177 -8e-3 0.512 0.629 -dw 0.9e-9 100 2.1 2 0 H3BO3 = H2BO3- + H+ -log_k -9.24 @@ -3134,7 +3134,7 @@ Wollastonite -6.97 700 56 0.4 0 0 # a0 is the ion-size parameter in the extended Debye-Hckel equation: # f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), # a0 = -gamma x for cations, = 0 for anions. -# For details, consult ref. 1. +# For details, consult ref. 1 and subroutine calc_vm(tc, pa) in prep.cpp. # ============================================================================================= # The viscosity is calculated with a (modified) Jones-Dole equation: # viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i) diff --git a/pitzer.dat b/pitzer.dat index d18b8023..5f052ad0 100644 --- a/pitzer.dat +++ b/pitzer.dat @@ -69,13 +69,13 @@ Mg+2 = Mg+2 -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 -dw 0.705e-9 -4 5.569 0 1.047 Ca+2 = Ca+2 - -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2 + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1 -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.3 # ref. 4, CaCl2 < 6 M -dw 0.792e-9 34 5.411 0 1.046 Sr+2 = Sr+2 - -Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97 - -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 - -dw 0.794e-9 149 0.805 1.961 1e-9 0.7876 + -Vm -5.6e-2 -10.15 9.90 -2.36 0.807 5.26 2.72 -82.7 -1.37e-2 0.956 + -viscosity 0.493 -0.255 2.3e-3 4.2e-3 -3.8e-3 1.762 + -dw 0.794e-9 18 0.681 2.069 0.965 0.271 Ba+2 = Ba+2 -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768 @@ -213,11 +213,11 @@ Anthophyllite log_k 66.8 -delta_H -483 kJ/mol Vm 269 -Antigorite - Mg48Si34O85(OH)62 + 96 H+ = 34 H4SiO4 + 48 Mg+2 + 11 H2O # llnl.dat - log_k 477.19 - -delta_H -3364 kJ/mol - Vm 1745 +# Antigorite + # Mg48Si34O85(OH)62 + 96 H+ = 34 H4SiO4 + 48 Mg+2 + 11 H2O # llnl.dat + # log_k 477.19 # seawater is impossibly supersaturated + # -delta_H -3364 kJ/mol + # Vm 1745 Aragonite CaCO3 = CO3-2 + Ca+2 log_k -8.336 @@ -1026,7 +1026,7 @@ END # # b0 b1 b2 d1 d2 d3 tan # z_i is absolute charge number, m_i is molality of i # B_i = b0 + b1 exp(-b2 * tc) -# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions +# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species # D_i = d1 * exp(-d2 tc) # n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 m_i)^d3) / (2 + fI), fI is an ionic strength term. # For details, consult ref. 5. diff --git a/sit.dat b/sit.dat index 91e80e4c..c6344511 100644 --- a/sit.dat +++ b/sit.dat @@ -6,153 +6,153 @@ SOLUTION_SPECIES # Name : ThermoChimie project # Database date: 22/08/2023 0:00:00 # Generated by XCheck Tool v5.2.0 -# Comment: tidied with lsp.exe from https://phreeplot.org/lsp/lsp.html +# Comment: tidied with lsp.exe from https://phreeplot.org/lsp/lsp.html # Redox states modified by David Parkhurst May 18, 2024 # GFW of S(6) and Si modified by David Parkhurst May 18, 2024 SOLUTION_MASTER_SPECIES -#element species alk gfw_formula element_gfw -E e- 1 0 0 -# DLP: Set Alkalinity to 1 to account for non-master species with e- in equations -Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.0436 -Adipate Adipate-2 1 Adipate 144.0700 -Acetate Acetate- 1 Acetate 59.0100 -Ag Ag+ -2 Ag 107.8682 -Al Al+3 0 Al 26.9815 -Am Am+3 0 Am 243.0000 -Am(+3) Am+3 0 Am 243.0000 -Am(+2) Am+2 0 Am 243.0000 -Am(+4) Am+4 0 Am 243.0000 -Am(+5) AmO2+ 0 Am 243.0000 -Am(+6) AmO2+2 0 Am 243.0000 -As AsO4-3 2 As 74.9216 -As(+5) AsO4-3 2 As 74.9216 -As(+3) H3(AsO3) 0 As 74.9216 -B B(OH)4- 1 B 10.8110 -Ba Ba+2 0 Ba 137.3270 -Be Be+2 0 Be 9.0122 -Br Br- 0 Br 79.9040 -C CO3-2 2 C 12.0110 +#element species alk gfw_formula element_gfw +E e- 1 0 0 +# DLP: Set Alkalinity to 1 to account for non-master species with e- in equations +Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.0436 +Adipate Adipate-2 1 Adipate 144.0700 +Acetate Acetate- 1 Acetate 59.0100 +Ag Ag+ -2 Ag 107.8682 +Al Al+3 0 Al 26.9815 +Am Am+3 0 Am 243.0000 +Am(+3) Am+3 0 Am 243.0000 +Am(+2) Am+2 0 Am 243.0000 +Am(+4) Am+4 0 Am 243.0000 +Am(+5) AmO2+ 0 Am 243.0000 +Am(+6) AmO2+2 0 Am 243.0000 +As AsO4-3 2 As 74.9216 +As(+5) AsO4-3 2 As 74.9216 +As(+3) H3(AsO3) 0 As 74.9216 +B B(OH)4- 1 B 10.8110 +Ba Ba+2 0 Ba 137.3270 +Be Be+2 0 Be 9.0122 +Br Br- 0 Br 79.9040 +C CO3-2 2 C 12.0110 C(2) CO 0 C # DLP -C(+4) CO3-2 2 C 12.0110 -C(-4) CH4 0 C 12.0110 -Ca Ca+2 0 Ca 40.0780 -Cd Cd+2 -1 Cd 112.4110 -Cit Cit-3 1 Cit 189.1013 -Cl Cl- 0 Cl 35.4527 +C(+4) CO3-2 2 C 12.0110 +C(-4) CH4 0 C 12.0110 +Ca Ca+2 0 Ca 40.0780 +Cd Cd+2 -1 Cd 112.4110 +Cit Cit-3 1 Cit 189.1013 +Cl Cl- 0 Cl 35.4527 Cl(-1) Cl- 0 Cl # DLP Cl(0) Cl2 0 Cl # DLP Cl(7) ClO4- 0 Cl # DLP -Cm Cm+3 0 Cm 247.0000 -Co Co+2 0 Co 58.9332 -Cr CrO4-2 1 Cr 51.9961 -Cr(+6) CrO4-2 1 Cr 51.9961 -Cr(+2) Cr+2 -1 Cr 51.9961 -Cr(+3) Cr+3 2 Cr 51.9961 -Cs Cs+ 0 Cs 132.9054 -Cu Cu+2 0 Cu 63.5460 -Cu(+2) Cu+2 0 Cu 63.5460 -Cu(+1) Cu+ -2 Cu 63.5460 -Edta Edta-4 2 Edta 288.2134 -Eu Eu+3 0 Eu 151.9650 -Eu(+3) Eu+3 0 Eu 151.9650 -Eu(+2) Eu+2 0 Eu 151.9650 -F F- 0 F 18.9984 -Fe Fe+2 0 Fe 55.8470 -Fe(+2) Fe+2 0 Fe 55.8470 -Fe(+3) Fe+3 -2 Fe 55.8470 -Glu HGlu- 0 Glu 194.1380 -H H+ -1 H 1.0079 -H(+1) H+ -1 H 1.0079 -H(0) H2 0 H 1.0079 -Hf Hf+4 -4 Hf 178.4900 -Hg Hg+2 -2 Hg 200.5900 -Hg(+2) Hg+2 -2 Hg 200.5900 -Hg(+1) Hg2+2 0 Hg 200.5900 -Ho Ho+3 0 Ho 164.9303 -I I- 0 I 126.9045 -I(-1) I- 0 I 126.9045 -I(1) IO- 0 I # DLP -I(+5) IO3- 0 I 126.9045 +Cm Cm+3 0 Cm 247.0000 +Co Co+2 0 Co 58.9332 +Cr CrO4-2 1 Cr 51.9961 +Cr(+6) CrO4-2 1 Cr 51.9961 +Cr(+2) Cr+2 -1 Cr 51.9961 +Cr(+3) Cr+3 2 Cr 51.9961 +Cs Cs+ 0 Cs 132.9054 +Cu Cu+2 0 Cu 63.5460 +Cu(+2) Cu+2 0 Cu 63.5460 +Cu(+1) Cu+ -2 Cu 63.5460 +Edta Edta-4 2 Edta 288.2134 +Eu Eu+3 0 Eu 151.9650 +Eu(+3) Eu+3 0 Eu 151.9650 +Eu(+2) Eu+2 0 Eu 151.9650 +F F- 0 F 18.9984 +Fe Fe+2 0 Fe 55.8470 +Fe(+2) Fe+2 0 Fe 55.8470 +Fe(+3) Fe+3 -2 Fe 55.8470 +Glu HGlu- 0 Glu 194.1380 +H H+ -1 H 1.0079 +H(+1) H+ -1 H 1.0079 +H(0) H2 0 H 1.0079 +Hf Hf+4 -4 Hf 178.4900 +Hg Hg+2 -2 Hg 200.5900 +Hg(+2) Hg+2 -2 Hg 200.5900 +Hg(+1) Hg2+2 0 Hg 200.5900 +Ho Ho+3 0 Ho 164.9303 +I I- 0 I 126.9045 +I(-1) I- 0 I 126.9045 +I(1) IO- 0 I # DLP +I(+5) IO3- 0 I 126.9045 I(7) IO4- 0 I # DLP -Isa HIsa- 0 Isa 178.1421 -K K+ 0 K 39.0983 -Li Li+ 0 Li 6.9410 -Malonate Malonate-2 1 Malonate 102.0464 -Mg Mg+2 0 Mg 24.3050 -Mn Mn+2 0 Mn 54.9380 +Isa HIsa- 0 Isa 178.1421 +K K+ 0 K 39.0983 +Li Li+ 0 Li 6.9410 +Malonate Malonate-2 1 Malonate 102.0464 +Mg Mg+2 0 Mg 24.3050 +Mn Mn+2 0 Mn 54.9380 Mn(+2) Mn+2 0 Mn # DLP Mn(+3) Mn+3 0 Mn # DLP Mn(+5) MnO4-3 0 Mn # DLP Mn(+6) MnO4-2 0 Mn # DLP -Mn(+7) MnO4- 0 Mn # DLP -Mo MoO4-2 0 Mo 95.9400 +Mn(+7) MnO4- 0 Mn # DLP +Mo MoO4-2 0 Mo 95.9400 Mo(6) MoO4-2 0 Mo # DLP -Mo(3) Mo+3 0 Mo # DLP -N NO3- 0 N 14.0067 -N(+5) NO3- 0 N 14.0067 -N(-3) NH3 1 N 14.0067 -Na Na+ 0 Na 22.9898 -Nb Nb(OH)6- 1 Nb 92.9064 -Ni Ni+2 0 Ni 58.6900 -Np NpO2+2 0 Np 237.0480 -Np(+6) NpO2+2 0 Np 237.0480 -Np(+3) Np+3 0 Np 237.0480 -Np(+4) Np+4 -3 Np 237.0480 -Np(+5) NpO2+ 0 Np 237.0480 -Nta Nta-3 1 Nta 188.1165 -O H2O 0 O 15.9994 -O(-2) H2O 0 O 15.9994 -O(0) O2 0 O 15.9994 -Ox Ox-2 0 Ox 88.0196 -P H2(PO4)- 0 P 30.9738 -Pa Pa+4 -3 Pa 231.0359 -Pa(+4) Pa+4 -3 Pa 231.0359 -Pa(+5) PaO2+ 0 Pa 231.0359 -Pb Pb+2 -1 Pb 207.2000 -Pd Pd+2 -4 Pd 106.4200 -Phthalat Phthalat-2 2 Phthalat 164.0840 -Pu PuO2+2 0 Pu 244.0000 -Pu(+6) PuO2+2 0 Pu 244.0000 -Pu(+3) Pu+3 0 Pu 244.0000 -Pu(+4) Pu+4 -3 Pu 244.0000 -Pu(+5) PuO2+ -1 Pu 244.0000 -Pyrophos Pyrophos-4 2 Pyrophos 173.9500 -Ra Ra+2 0 Ra 226.0250 -Rb Rb+ 0 Rb 85.4678 -S SO4-2 0 S 32.0660 -S(+6) SO4-2 0 SO4 32.0660 # DLP -S(-2) HS- 1 S 32.0660 -S(+2) S2O3-2 0 S 32.0660 -S(+3) S2O4-2 0 S 32.0660 -S(+4) SO3-2 1 S 32.0660 +Mo(3) Mo+3 0 Mo # DLP +N NO3- 0 N 14.0067 +N(+5) NO3- 0 N 14.0067 +N(-3) NH3 1 N 14.0067 +Na Na+ 0 Na 22.9898 +Nb Nb(OH)6- 1 Nb 92.9064 +Ni Ni+2 0 Ni 58.6900 +Np NpO2+2 0 Np 237.0480 +Np(+6) NpO2+2 0 Np 237.0480 +Np(+3) Np+3 0 Np 237.0480 +Np(+4) Np+4 -3 Np 237.0480 +Np(+5) NpO2+ 0 Np 237.0480 +Nta Nta-3 1 Nta 188.1165 +O H2O 0 O 15.9994 +O(-2) H2O 0 O 15.9994 +O(0) O2 0 O 15.9994 +Ox Ox-2 0 Ox 88.0196 +P H2(PO4)- 0 P 30.9738 +Pa Pa+4 -3 Pa 231.0359 +Pa(+4) Pa+4 -3 Pa 231.0359 +Pa(+5) PaO2+ 0 Pa 231.0359 +Pb Pb+2 -1 Pb 207.2000 +Pd Pd+2 -4 Pd 106.4200 +Phthalat Phthalat-2 2 Phthalat 164.0840 +Pu PuO2+2 0 Pu 244.0000 +Pu(+6) PuO2+2 0 Pu 244.0000 +Pu(+3) Pu+3 0 Pu 244.0000 +Pu(+4) Pu+4 -3 Pu 244.0000 +Pu(+5) PuO2+ -1 Pu 244.0000 +Pyrophos Pyrophos-4 2 Pyrophos 173.9500 +Ra Ra+2 0 Ra 226.0250 +Rb Rb+ 0 Rb 85.4678 +S SO4-2 0 S 32.0660 +S(+6) SO4-2 0 SO4 32.0660 # DLP +S(-2) HS- 1 S 32.0660 +S(+2) S2O3-2 0 S 32.0660 +S(+3) S2O4-2 0 S 32.0660 +S(+4) SO3-2 1 S 32.0660 S(8) HSO5- 0 S # DLP -Sb Sb(OH)3 0 Sb 121.7600 -Sb(+3) Sb(OH)3 0 Sb 121.7600 -Sb(+5) Sb(OH)5 -6 Sb 121.7600 -Se SeO4-2 0 Se 78.9600 -Se(+6) SeO4-2 0 Se 78.9600 -Se(-2) HSe- -1 Se 78.9600 -Se(+4) SeO3-2 1 Se 78.9600 +Sb Sb(OH)3 0 Sb 121.7600 +Sb(+3) Sb(OH)3 0 Sb 121.7600 +Sb(+5) Sb(OH)5 -6 Sb 121.7600 +Se SeO4-2 0 Se 78.9600 +Se(+6) SeO4-2 0 Se 78.9600 +Se(-2) HSe- -1 Se 78.9600 +Se(+4) SeO3-2 1 Se 78.9600 Si H4(SiO4) 0 SiO2 28.0855 # DLP -Sm Sm+3 0 Sm 150.3600 -Sn Sn+2 -2 Sn 118.7100 -Sn(+2) Sn+2 -2 Sn 118.7100 -Sn(+4) Sn+4 -4 Sn 118.7100 -Sr Sr+2 0 Sr 87.6200 -Succinat Succinat-2 1 Succinat 116.0700 -Suberate Suberate-2 1 Suberate 172.1804 -Tc TcO(OH)2 0 Tc 98.0000 -Tc(+4) TcO(OH)2 0 Tc 98.0000 -Tc(+7) TcO4- 0 Tc 98.0000 -Tc(+6) TcO4-2 0 Tc 98.0000 -Th Th+4 0 Th 232.0381 -U UO2+2 0 U 238.0289 -U(+6) UO2+2 0 U 238.0289 -U(+3) U+3 0 U 238.0289 -U(+4) U+4 -3 U 238.0289 -U(+5) UO2+ 0 U 238.0289 -Zn Zn+2 0 Zn 65.3900 -Zr Zr+4 -4 Zr 91.2200 +Sm Sm+3 0 Sm 150.3600 +Sn Sn+2 -2 Sn 118.7100 +Sn(+2) Sn+2 -2 Sn 118.7100 +Sn(+4) Sn+4 -4 Sn 118.7100 +Sr Sr+2 0 Sr 87.6200 +Succinat Succinat-2 1 Succinat 116.0700 +Suberate Suberate-2 1 Suberate 172.1804 +Tc TcO(OH)2 0 Tc 98.0000 +Tc(+4) TcO(OH)2 0 Tc 98.0000 +Tc(+7) TcO4- 0 Tc 98.0000 +Tc(+6) TcO4-2 0 Tc 98.0000 +Th Th+4 0 Th 232.0381 +U UO2+2 0 U 238.0289 +U(+6) UO2+2 0 U 238.0289 +U(+3) U+3 0 U 238.0289 +U(+4) U+4 -3 U 238.0289 +U(+5) UO2+ 0 U 238.0289 +Zn Zn+2 0 Zn 65.3900 +Zr Zr+4 -4 Zr 91.2200 SIT -epsilon @@ -4547,12 +4547,12 @@ H+ + S2O4-2 = HS2O4- delta_h 118.877 #kJ/mol # Enthalpy of formation: -51.463 kJ/mol 92JOH/OEL -analytic 26.56356E-1 00E+0 -62.09378E+2 00E+0 00E+0 - + - 2 e- + 2 Cl- + I- = ICl2- # DLP: This species will be in the I(-1) and Cl(-1) mole balances log_k -26.8 #96FAL/REA -analytic -26.8E+0 00E+0 00E+0 00E+0 00E+0 - + - 2 H+ - 2 e- + I- + H2O = IO- log_k -44 #96FAL/REA -analytic -44E+0 00E+0 00E+0 00E+0 00E+0 @@ -14345,4 +14345,3 @@ SO2 = 2 H+ + SO3-2 - H2O delta_h -48.42 #kJ/mol # Enthalpy of formation: -296.810 kJ/mol 89COX/WAG -analytic -17.42282E+0 00E+0 25.29153E+2 00E+0 00E+0 - diff --git a/wateq4f.dat b/wateq4f.dat index 3e69cd86..ef4fc54e 100644 --- a/wateq4f.dat +++ b/wateq4f.dat @@ -7,72 +7,72 @@ SOLUTION_MASTER_SPECIES -Ag Ag+ 0 107.868 107.868 -Al Al+3 0 26.9815 26.9815 -Alkalinity CO3-2 1 50.05 50.05 -As H3AsO4 -1 74.9216 74.9216 -As(+3) H3AsO3 0 74.9216 74.9216 -As(+5) H3AsO4 -1 74.9216 -B H3BO3 0 10.81 10.81 -Ba Ba+2 0 137.34 137.34 -Br Br- 0 79.904 79.904 -C CO3-2 2 61.0173 12.0111 -C(+4) CO3-2 2 61.0173 -C(-4) CH4 0 16.042 -Ca Ca+2 0 40.08 40.08 -Cd Cd+2 0 112.4 112.4 -Cl Cl- 0 35.453 35.453 -Cs Cs+ 0 132.905 132.905 -Cu Cu+2 0 63.546 63.546 -Cu(+1) Cu+1 0 63.546 -Cu(+2) Cu+2 0 63.546 -E e- 1 0 0 -F F- 0 18.9984 18.9984 -Fe Fe+2 0 55.847 55.847 -Fe(+2) Fe+2 0 55.847 -Fe(+3) Fe+3 -2 55.847 -Fulvate Fulvate-2 0 650 650 -H H+ -1 1.008 1.008 -H(0) H2 0 1.008 -H(1) H+ -1 1.008 -Humate Humate-2 0 2000 2000 -I I- 0 126.9044 126.9044 -K K+ 0 39.102 39.102 -Li Li+ 0 6.939 6.939 -Mg Mg+2 0 24.312 24.312 -Mn Mn+2 0 54.938 54.938 -Mn(2) Mn+2 0 54.938 -Mn(3) Mn+3 0 54.938 -Mn(6) MnO4-2 0 54.938 -Mn(7) MnO4- 0 54.938 -N NO3- 0 14.0067 14.0067 -N(-3) NH4+ 0 14.0067 -N(0) N2 0 14.0067 -N(+3) NO2- 0 14.0067 -N(+5) NO3- 0 14.0067 -Na Na+ 0 22.9898 22.9898 -Ni Ni+2 0 58.71 58.71 -O H2O 0 16 16 -O(-2) H2O 0 18.016 -O(0) O2 0 16 -P PO4-3 2 30.9738 30.9738 -Pb Pb+2 0 207.19 207.19 -Rb Rb+ 0 85.47 85.47 -S SO4-2 0 96.0616 32.064 -S(-2) H2S 0 32.064 -S(6) SO4-2 0 96.0616 -Se SeO4-2 0 78.96 78.96 -Se(-2) HSe- 0 78.96 -Se(4) SeO3-2 0 78.96 -Se(6) SeO4-2 0 78.96 -Si H4SiO4 0 60.0843 28.0843 -Sr Sr+2 0 87.62 87.62 -Zn Zn+2 0 65.37 65.37 -U UO2+2 0 238.029 238.029 -U(3) U+3 0 238.029 238.029 -U(4) U+4 0 238.029 238.029 -U(5) UO2+ 0 238.029 238.029 -U(6) UO2+2 0 238.029 238.029 +Ag Ag+ 0 107.868 107.868 +Al Al+3 0 26.9815 26.9815 +Alkalinity CO3-2 1 50.05 50.05 +As H3AsO4 -1 74.9216 74.9216 +As(+3) H3AsO3 0 74.9216 74.9216 +As(+5) H3AsO4 -1 74.9216 +B H3BO3 0 10.81 10.81 +Ba Ba+2 0 137.34 137.34 +Br Br- 0 79.904 79.904 +C CO3-2 2 61.0173 12.0111 +C(+4) CO3-2 2 61.0173 +C(-4) CH4 0 16.042 +Ca Ca+2 0 40.08 40.08 +Cd Cd+2 0 112.4 112.4 +Cl Cl- 0 35.453 35.453 +Cs Cs+ 0 132.905 132.905 +Cu Cu+2 0 63.546 63.546 +Cu(+1) Cu+1 0 63.546 +Cu(+2) Cu+2 0 63.546 +E e- 1 0 0 +F F- 0 18.9984 18.9984 +Fe Fe+2 0 55.847 55.847 +Fe(+2) Fe+2 0 55.847 +Fe(+3) Fe+3 -2 55.847 +Fulvate Fulvate-2 0 650 650 +H H+ -1 1.008 1.008 +H(0) H2 0 1.008 +H(1) H+ -1 1.008 +Humate Humate-2 0 2000 2000 +I I- 0 126.9044 126.9044 +K K+ 0 39.102 39.102 +Li Li+ 0 6.939 6.939 +Mg Mg+2 0 24.312 24.312 +Mn Mn+2 0 54.938 54.938 +Mn(2) Mn+2 0 54.938 +Mn(3) Mn+3 0 54.938 +Mn(6) MnO4-2 0 54.938 +Mn(7) MnO4- 0 54.938 +N NO3- 0 14.0067 14.0067 +N(-3) NH4+ 0 14.0067 +N(0) N2 0 14.0067 +N(+3) NO2- 0 14.0067 +N(+5) NO3- 0 14.0067 +Na Na+ 0 22.9898 22.9898 +Ni Ni+2 0 58.71 58.71 +O H2O 0 16 16 +O(-2) H2O 0 18.016 +O(0) O2 0 16 +P PO4-3 2 30.9738 30.9738 +Pb Pb+2 0 207.19 207.19 +Rb Rb+ 0 85.47 85.47 +S SO4-2 0 96.0616 32.064 +S(-2) H2S 0 32.064 +S(6) SO4-2 0 96.0616 +Se SeO4-2 0 78.96 78.96 +Se(-2) HSe- 0 78.96 +Se(4) SeO3-2 0 78.96 +Se(6) SeO4-2 0 78.96 +Si H4SiO4 0 60.0843 28.0843 +Sr Sr+2 0 87.62 87.62 +Zn Zn+2 0 65.37 65.37 +U UO2+2 0 238.029 238.029 +U(3) U+3 0 238.029 238.029 +U(4) U+4 0 238.029 238.029 +U(5) UO2+ 0 238.029 238.029 +U(6) UO2+2 0 238.029 238.029 SOLUTION_SPECIES @@ -1345,53 +1345,53 @@ SOLUTION_SPECIES Fe+2 + 3 HS- = Fe(HS)3- log_k 10.987 -#H2AsO3- 478 - H3AsO3 = H2AsO3- + H+ - log_k -9.15 - delta_h 27.54 kJ +#H2AsO3- 478 + H3AsO3 = H2AsO3- + H+ + log_k -9.15 + delta_h 27.54 kJ -#HAsO3-2 479 - H3AsO3 = HAsO3-2 + 2 H+ - log_k -23.85 - delta_h 59.41 kJ +#HAsO3-2 479 + H3AsO3 = HAsO3-2 + 2 H+ + log_k -23.85 + delta_h 59.41 kJ -#AsO3-3 480 - H3AsO3 = AsO3-3 + 3 H+ - log_k -39.55 - delta_h 84.73 kJ +#AsO3-3 480 + H3AsO3 = AsO3-3 + 3 H+ + log_k -39.55 + delta_h 84.73 kJ #H4AsO3+ 481 H3AsO3 + H+ = H4AsO3+ log_k -0.305 -#H2AsO4- 482 - H3AsO4 = H2AsO4- + H+ - log_k -2.3 - delta_h -7.066 kJ +#H2AsO4- 482 + H3AsO4 = H2AsO4- + H+ + log_k -2.3 + delta_h -7.066 kJ -#HAsO4-2 483 - H3AsO4 = HAsO4-2 + 2 H+ - log_k -9.46 - delta_h -3.846 kJ +#HAsO4-2 483 + H3AsO4 = HAsO4-2 + 2 H+ + log_k -9.46 + delta_h -3.846 kJ -#AsO43- 484 - H3AsO4 = AsO4-3 + 3 H+ - log_k -21.11 - delta_h 14.354 kJ +#AsO43- 484 + H3AsO4 = AsO4-3 + 3 H+ + log_k -21.11 + delta_h 14.354 kJ #As3 secondary master species 487 - H3AsO4 + H2 = H3AsO3 + H2O - log_k 22.5 - delta_h -117.480344 kJ + H3AsO4 + H2 = H3AsO3 + H2O + log_k 22.5 + delta_h -117.480344 kJ -#As3S4(HS)-2 631 - 3 H3AsO3 + 6 HS- + 5 H+ = As3S4(HS)2- + 9 H2O - log_k 72.314 +#As3S4(HS)-2 631 + 3 H3AsO3 + 6 HS- + 5 H+ = As3S4(HS)2- + 9 H2O + log_k 72.314 -gamma 5 0 -#AsS(OH)(HS)- 637 - H3AsO3 + 2 HS- + H+ = AsS(OH)(HS)- + 2 H2O - log_k 18.038 +#AsS(OH)(HS)- 637 + H3AsO3 + 2 HS- + H+ = AsS(OH)(HS)- + 2 H2O + log_k 18.038 -gamma 5 0 # @@ -3136,8 +3136,8 @@ Basaluminite 472 As_native 557 As + 3 H2O = H3AsO3 + 3 H+ + 3 e- - log_k -12.532 - delta_h 115.131 kJ + log_k -12.532 + delta_h 115.131 kJ As2O5(cr) 488 As2O5 + 3 H2O = 2 H3AsO4 @@ -3180,17 +3180,17 @@ Arsenolite 497 # As4O6 + 6H2O = 4H3AsO3 # log_k -2.801 # delta_h 14.330 kcal - As2O3 + 3 H2O = 2 H3AsO3 - log_k -1.38 - delta_h 30.041 kJ + As2O3 + 3 H2O = 2 H3AsO3 + log_k -1.38 + delta_h 30.041 kJ Claudetite 498 # As4O6 + 6H2O = 4H3AsO3 # log_k -3.065 # delta_h 13.290 kcal - As2O3 + 3 H2O = 2 H3AsO3 - log_k -1.34 - delta_h 28.443 kJ + As2O3 + 3 H2O = 2 H3AsO3 + log_k -1.34 + delta_h 28.443 kJ AsI3 499 AsI3 + 3 H2O = H3AsO3 + 3 I- + 3 H+ @@ -3201,20 +3201,20 @@ Orpiment 500 As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+ # log_k -60.971 # delta_h 82.890 kcal - log_k -46.3 - delta_h 263.1 kJ + log_k -46.3 + delta_h 263.1 kJ As2S3(am) 132 As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+ - log_k -44.9 - delta_h 244.2 kJ + log_k -44.9 + delta_h 244.2 kJ Realgar 501 AsS + 3 H2O = H3AsO3 + HS- + 2 H+ + e- # log_k -19.747 # delta_h 30.545 kcal - log_k -19.944 - delta_h 129.2625 kJ + log_k -19.944 + delta_h 129.2625 kJ BlaubleiI 533 Cu0.9Cu0.2S + H+ = 0.9 Cu+2 + 0.2 Cu+ + HS- @@ -3432,7 +3432,7 @@ O2(g) O2 = O2 # log_k -2.960 # delta_h -1.844 kcal - # log K from llnl.dat Aug 23, 2005 + # log K from llnl.dat Aug 23, 2005 log_k -2.8983 -analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5 @@ -3727,9 +3727,9 @@ SURFACE_SPECIES # # Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research, 33, 3413-3422. # - Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O; log_K 4.28 - Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22 - Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69 + Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O; log_K 4.28 + Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22 + Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69 RATES ########### @@ -3738,12 +3738,12 @@ RATES # ####### # Example of quartz kinetic rates block: -# KINETICS -# Quartz -# -m0 158.8 # 90 % Qu -# -parms 0.146 1.5 -# -step 3.1536e8 in 10 -# -tol 1e-12 +# KINETICS +# Quartz +# -m0 158.8 # 90 % Qu +# -parms 0.146 1.5 +# -step 3.1536e8 in 10 +# -tol 1e-12 Quartz -start @@ -3756,7 +3756,7 @@ Quartz 10 dif_temp = 1/TK - 1/298 20 pk_w = 13.7 + 4700.4 * dif_temp 40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) -# Integrate... +# Integrate... 50 SAVE moles * TIME -end @@ -4033,4 +4033,3 @@ Pyrolusite 200 SAVE moles * SOLN_VOL -end END - From dd98e151672348f240062be7fe72242e86226696 Mon Sep 17 00:00:00 2001 From: David Parkhurst Date: Wed, 12 Mar 2025 02:58:54 -0600 Subject: [PATCH 57/57] Tony's changes Mar 12 plus my corrections. --- Amm.dat | 6 +++--- phreeqc.dat | 2 +- phreeqc_rates.dat | 14 +++++++------- 3 files changed, 11 insertions(+), 11 deletions(-) diff --git a/Amm.dat b/Amm.dat index efdcd529..58d6c0d9 100644 --- a/Amm.dat +++ b/Amm.dat @@ -199,7 +199,7 @@ Mtg = Mtg # CH4 -Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125 -dw 1.85e-9 Ntg = Ntg # N2 - -Vm 7 # Pray et al., 1952, IEC 44 1146 + -Vm 7 # Pray et al., 1952, IEC 44, 1146 -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 H2Sg = H2Sg # H2S -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 @@ -304,7 +304,7 @@ NO3- + 2 H+ + 2 e- = NO2- + H2O # -delta_h -187.055 kcal # -gamma 2.5 0 # -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 -# -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 +# -viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898 # -dw 1.98e-9 203 1.47 2.644 6.81e-2 AmmH+ = Amm + H+ #NH4+ = NH3 + H+ @@ -1953,7 +1953,7 @@ END # # b0 b1 b2 d1 d2 d3 tan # z_i is absolute charge number, m_i is molality of i # B_i = b0 + b1 exp(-b2 * tc) -# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions +# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species # D_i = d1 * exp(-d2 tc) # n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 m_i)^d3) / (2 + fI), fI is an ionic strength term. # For details, consult ref. 4. diff --git a/phreeqc.dat b/phreeqc.dat index f2b7697b..51d44013 100644 --- a/phreeqc.dat +++ b/phreeqc.dat @@ -203,7 +203,7 @@ Mtg = Mtg # CH4 -Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125 -dw 1.85e-9 Ntg = Ntg # N2 - -Vm 7 # Pray et al., 1952, IEC 44 1146 + -Vm 7 # Pray et al., 1952, IEC 44, 1146 -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 H2Sg = H2Sg # H2S -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat index d902f40b..47cd6072 100644 --- a/phreeqc_rates.dat +++ b/phreeqc_rates.dat @@ -76,7 +76,7 @@ H+ = H+ # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT. e- = e- H2O = H2O - -dw 2.299e-9 -254 + -dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740. # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence Li+ = Li+ -gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2 @@ -170,7 +170,7 @@ F- = F- -viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586 -dw 1.46e-9 -36 4.352 Br- = Br- - -gamma 3 0 + -gamma 3 0.045 -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 -viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859 -dw 2.09e-9 208 3.5 0 0.5737 @@ -316,8 +316,8 @@ NH4+ = NH3 + H+ -dw 2.28e-9 #AmmH+ + SO4-2 = AmmHSO4- NH4+ + SO4-2 = NH4SO4- - -gamma 2.08 -0.0416 - -log_k 1.211; -delta_h 8.56 kJ + -gamma 2.10 -0.0419 + -log_k 1.212; -delta_h 8.61 kJ -Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172 -viscosity 0 0.121 -8e-3 0.177 -8e-3 0.512 0.629 -dw 0.9e-9 100 2.1 2 0 @@ -372,7 +372,7 @@ Ca+2 + CO3-2 + H+ = CaHCO3+ -log_k 10.91; -delta_h 4.38 kcal -analytic -6.009 3.377e-2 2044 -gamma 6 0 - -Vm 30.19 .01 5.75 -2.78 .308 5.4 + -Vm 3.19 .01 5.75 -2.78 .308 5.4 -dw 5.06e-10 Ca+2 + SO4-2 = CaSO4 -log_k 2.25 @@ -672,7 +672,7 @@ H4SiO4 = H3SiO4- + H+ -delta_h 6.12 kcal -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669 -gamma 4 0 - -Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt H2O in a1 + -Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt + H2O in a1 H4SiO4 = H2SiO4-2 + 2 H+ -log_k -23 -delta_h 17.6 kcal @@ -3143,7 +3143,7 @@ Wollastonite -6.97 700 56 0.4 0 0 # # b0 b1 b2 d1 d2 d3 tan # z_i is absolute charge number, m_i is molality of i # B_i = b0 + b1 exp(-b2 * tc) -# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions +# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species # D_i = d1 * exp(-d2 tc) # n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 m_i)^d3) / (2 + fI), fI is an ionic strength term. # For details, consult ref. 4.